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 1i7h_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKIVILPHQD LCPDGAVLEA NSGETILDAA LRNGIEIEHA CEKSCACTTC DATA SEQUENCE HCIVREGFDS LPESSEQEDD MLDKAWGLEP ESRLSCQARV TDEDLVVEIP DATA SEQUENCE RYTINHARE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 0.361 120.761 120.400 0.000 0.000 2.130 3 K HA 0.717 5.038 4.320 0.002 0.000 0.268 3 K C -0.551 176.051 176.600 0.003 0.000 0.983 3 K CA -0.519 55.769 56.287 0.001 0.000 0.893 3 K CB 1.071 33.573 32.500 0.003 0.000 1.066 3 K HN 0.257 nan 8.250 nan 0.000 0.450 4 I N 2.819 123.390 120.570 0.002 0.000 2.411 4 I HA 0.180 4.351 4.170 0.002 0.000 0.284 4 I C -0.691 175.429 176.117 0.004 0.000 1.012 4 I CA -1.060 60.242 61.300 0.003 0.000 1.119 4 I CB 1.813 39.812 38.000 -0.001 0.000 1.261 4 I HN 0.208 nan 8.210 nan 0.000 0.448 5 V N 6.981 126.900 119.914 0.008 0.000 2.432 5 V HA 0.335 4.456 4.120 0.002 0.000 0.275 5 V C 0.254 176.354 176.094 0.010 0.000 1.043 5 V CA -0.438 61.868 62.300 0.009 0.000 0.925 5 V CB 1.674 33.505 31.823 0.012 0.000 0.985 5 V HN 0.399 nan 8.190 nan 0.000 0.466 6 I N 6.162 126.737 120.570 0.009 0.000 2.312 6 I HA 0.335 4.506 4.170 0.002 0.000 0.290 6 I C 0.244 176.375 176.117 0.022 0.000 1.008 6 I CA -0.332 60.974 61.300 0.009 0.000 1.226 6 I CB 1.309 39.309 38.000 -0.000 0.000 1.371 6 I HN 0.434 nan 8.210 nan 0.000 0.468 7 L N 7.887 129.128 121.223 0.030 0.000 2.483 7 L HA 0.156 4.497 4.340 0.002 0.000 0.275 7 L C -1.893 175.014 176.870 0.062 0.000 1.220 7 L CA -1.440 53.425 54.840 0.040 0.000 0.833 7 L CB -0.164 41.919 42.059 0.040 0.000 1.102 7 L HN 0.307 nan 8.230 nan 0.000 0.490 8 P HA -0.047 nan 4.420 nan 0.000 0.261 8 P C -1.207 176.149 177.300 0.094 0.000 1.183 8 P CA 0.519 63.656 63.100 0.061 0.000 0.761 8 P CB 0.184 31.903 31.700 0.032 0.000 0.785 9 H N 1.802 120.875 119.070 0.005 0.000 2.727 9 H HA 0.194 4.751 4.556 0.002 0.000 0.330 9 H C 1.067 176.398 175.328 0.005 0.000 0.986 9 H CA -0.355 55.696 56.048 0.006 0.000 1.251 9 H CB 1.087 30.850 29.762 0.002 0.000 1.493 9 H HN 0.361 nan 8.280 nan 0.000 0.515 10 Q N 2.501 122.154 119.800 -0.246 0.000 2.118 10 Q HA -0.217 4.124 4.340 0.002 0.000 0.211 10 Q C 0.629 176.605 176.000 -0.042 0.000 0.998 10 Q CA 2.219 57.941 55.803 -0.134 0.000 0.872 10 Q CB 0.174 28.814 28.738 -0.164 0.000 0.925 10 Q HN 0.757 nan 8.270 nan 0.000 0.414 11 D N -0.431 119.957 120.400 -0.021 0.000 2.240 11 D HA 0.015 4.656 4.640 0.002 0.000 0.206 11 D C 1.719 178.142 176.300 0.204 0.000 0.963 11 D CA 0.839 54.910 54.000 0.119 0.000 0.863 11 D CB 0.337 41.207 40.800 0.118 0.000 0.973 11 D HN 0.247 nan 8.370 nan 0.000 0.501 12 L N -0.799 120.668 121.223 0.406 0.000 2.701 12 L HA 0.279 4.620 4.340 0.002 0.000 0.238 12 L C 0.606 177.526 176.870 0.084 0.000 1.106 12 L CA -0.013 54.907 54.840 0.133 0.000 0.898 12 L CB 1.361 43.377 42.059 -0.072 0.000 1.188 12 L HN -0.035 nan 8.230 nan 0.000 0.508 13 C N 0.093 119.479 119.300 0.144 0.000 3.079 13 C HA 0.250 4.711 4.460 0.002 0.000 0.246 13 C C -1.575 173.469 174.990 0.089 0.000 1.025 13 C CA -0.800 58.269 59.018 0.085 0.000 1.081 13 C CB 0.024 27.800 27.740 0.059 0.000 1.757 13 C HN 0.062 nan 8.230 nan 0.000 0.646 14 P HA -0.160 nan 4.420 nan 0.000 0.219 14 P C 0.820 178.137 177.300 0.029 0.000 1.158 14 P CA 1.971 65.093 63.100 0.037 0.000 0.895 14 P CB 0.179 31.894 31.700 0.025 0.000 0.792 15 D N -2.076 118.340 120.400 0.027 0.000 2.369 15 D HA 0.241 4.882 4.640 0.002 0.000 0.211 15 D C 1.152 177.466 176.300 0.023 0.000 1.077 15 D CA 0.701 54.713 54.000 0.021 0.000 0.842 15 D CB 0.400 41.209 40.800 0.015 0.000 0.947 15 D HN 0.151 nan 8.370 nan 0.000 0.509 16 G N 0.902 109.721 108.800 0.032 0.000 2.796 16 G HA2 0.197 4.158 3.960 0.002 0.000 0.571 16 G HA3 0.197 4.158 3.960 0.002 0.000 0.571 16 G C -0.725 174.187 174.900 0.020 0.000 1.370 16 G CA -0.502 44.616 45.100 0.030 0.000 0.856 16 G HN 0.585 nan 8.290 nan 0.000 0.538 17 A N -1.668 121.161 122.820 0.015 0.000 2.612 17 A HA 0.859 5.180 4.320 0.002 0.000 0.293 17 A C -0.831 176.757 177.584 0.006 0.000 1.075 17 A CA 0.183 52.225 52.037 0.009 0.000 0.680 17 A CB 1.903 20.906 19.000 0.006 0.000 1.279 17 A HN 2.079 nan 8.150 nan 0.000 0.411 18 V N 2.061 121.977 119.914 0.004 0.000 2.378 18 V HA 0.481 4.602 4.120 0.002 0.000 0.288 18 V C -0.472 175.622 176.094 -0.000 0.000 1.016 18 V CA -0.207 62.095 62.300 0.003 0.000 0.840 18 V CB 0.924 32.749 31.823 0.004 0.000 0.994 18 V HN 0.686 nan 8.190 nan 0.000 0.431 19 L N 3.768 124.990 121.223 -0.002 0.000 2.331 19 L HA 0.694 5.035 4.340 0.002 0.000 0.275 19 L C -0.051 176.816 176.870 -0.005 0.000 1.022 19 L CA -0.764 54.074 54.840 -0.005 0.000 0.812 19 L CB 1.729 43.783 42.059 -0.009 0.000 1.257 19 L HN 0.414 nan 8.230 nan 0.000 0.435 20 E N 2.089 122.285 120.200 -0.006 0.000 2.156 20 E HA 0.672 5.024 4.350 0.002 0.000 0.279 20 E C -0.887 175.708 176.600 -0.008 0.000 0.965 20 E CA -0.293 56.104 56.400 -0.006 0.000 0.789 20 E CB 2.191 31.888 29.700 -0.005 0.000 1.098 20 E HN 0.680 nan 8.360 nan 0.000 0.397 21 A N 4.082 126.897 122.820 -0.008 0.000 2.449 21 A HA 0.522 4.843 4.320 0.002 0.000 0.302 21 A C -0.415 177.163 177.584 -0.010 0.000 1.048 21 A CA -0.889 51.141 52.037 -0.011 0.000 0.708 21 A CB 1.129 20.122 19.000 -0.012 0.000 1.274 21 A HN 0.481 nan 8.150 nan 0.000 0.410 22 N N 0.665 119.359 118.700 -0.011 0.000 2.515 22 N HA 0.272 5.013 4.740 0.002 0.000 0.279 22 N C 0.224 175.726 175.510 -0.012 0.000 1.164 22 N CA -0.043 53.001 53.050 -0.011 0.000 0.982 22 N CB 1.585 40.066 38.487 -0.011 0.000 1.170 22 N HN 0.632 nan 8.380 nan 0.000 0.474 23 S N -0.191 115.502 115.700 -0.012 0.000 2.552 23 S HA 0.307 4.778 4.470 0.002 0.000 0.289 23 S C 1.274 175.865 174.600 -0.015 0.000 1.304 23 S CA 0.915 59.107 58.200 -0.013 0.000 1.063 23 S CB -0.320 62.873 63.200 -0.012 0.000 0.848 23 S HN 0.777 nan 8.310 nan 0.000 0.499 24 G N 3.581 112.371 108.800 -0.017 0.000 2.232 24 G HA2 -0.177 3.784 3.960 0.002 0.000 0.226 24 G HA3 -0.177 3.784 3.960 0.002 0.000 0.226 24 G C -0.125 174.764 174.900 -0.018 0.000 0.996 24 G CA 0.159 45.249 45.100 -0.017 0.000 0.626 24 G HN 0.709 nan 8.290 nan 0.000 0.509 25 E N 1.396 121.585 120.200 -0.018 0.000 2.349 25 E HA 0.482 4.833 4.350 0.002 0.000 0.262 25 E C 0.748 177.335 176.600 -0.021 0.000 1.088 25 E CA 0.194 56.582 56.400 -0.020 0.000 0.899 25 E CB 0.816 30.504 29.700 -0.020 0.000 1.044 25 E HN 0.412 nan 8.360 nan 0.000 0.420 26 T N -1.504 113.035 114.554 -0.024 0.000 2.913 26 T HA 0.272 4.624 4.350 0.002 0.000 0.287 26 T C 1.348 176.033 174.700 -0.025 0.000 1.008 26 T CA -0.642 61.444 62.100 -0.024 0.000 1.067 26 T CB 0.629 69.481 68.868 -0.027 0.000 0.996 26 T HN 0.414 nan 8.240 nan 0.000 0.513 27 I N 1.061 121.620 120.570 -0.018 0.000 2.208 27 I HA -0.124 4.048 4.170 0.002 0.000 0.245 27 I C 2.358 178.457 176.117 -0.030 0.000 1.097 27 I CA 1.139 62.429 61.300 -0.016 0.000 1.363 27 I CB -0.438 37.561 38.000 -0.002 0.000 1.051 27 I HN 0.581 nan 8.210 nan 0.000 0.413 28 L N 0.926 122.126 121.223 -0.038 0.000 2.017 28 L HA -0.252 4.089 4.340 0.002 0.000 0.208 28 L C 1.968 178.784 176.870 -0.090 0.000 1.073 28 L CA 2.076 56.877 54.840 -0.066 0.000 0.745 28 L CB -0.829 41.183 42.059 -0.078 0.000 0.894 28 L HN 0.164 nan 8.230 nan 0.000 0.432 29 D N -0.001 120.350 120.400 -0.082 0.000 2.149 29 D HA -0.174 4.467 4.640 0.002 0.000 0.198 29 D C 2.197 178.461 176.300 -0.060 0.000 0.990 29 D CA 1.576 55.528 54.000 -0.081 0.000 0.839 29 D CB -0.264 40.499 40.800 -0.062 0.000 0.948 29 D HN 0.534 nan 8.370 nan 0.000 0.460 30 A N 0.796 123.589 122.820 -0.045 0.000 1.933 30 A HA -0.014 4.308 4.320 0.002 0.000 0.218 30 A C 2.284 179.847 177.584 -0.035 0.000 1.175 30 A CA 2.085 54.102 52.037 -0.034 0.000 0.628 30 A CB -0.567 18.418 19.000 -0.025 0.000 0.814 30 A HN 0.242 nan 8.150 nan 0.000 0.444 31 A N -0.133 122.662 122.820 -0.042 0.000 1.872 31 A HA 0.033 4.355 4.320 0.002 0.000 0.214 31 A C 2.129 179.687 177.584 -0.044 0.000 1.187 31 A CA 1.339 53.351 52.037 -0.041 0.000 0.614 31 A CB -0.617 18.355 19.000 -0.047 0.000 0.826 31 A HN 0.450 nan 8.150 nan 0.000 0.442 32 L N -0.988 120.197 121.223 -0.063 0.000 2.083 32 L HA -0.155 4.186 4.340 0.002 0.000 0.209 32 L C 2.710 179.556 176.870 -0.039 0.000 1.083 32 L CA 1.650 56.454 54.840 -0.061 0.000 0.752 32 L CB -0.457 41.532 42.059 -0.116 0.000 0.899 32 L HN 0.429 nan 8.230 nan 0.000 0.433 33 R N 0.305 120.782 120.500 -0.039 0.000 2.285 33 R HA -0.078 4.263 4.340 0.002 0.000 0.213 33 R C 1.039 177.328 176.300 -0.018 0.000 1.068 33 R CA 0.814 56.898 56.100 -0.027 0.000 1.004 33 R CB 0.054 30.338 30.300 -0.027 0.000 0.873 33 R HN 0.414 nan 8.270 nan 0.000 0.467 34 N N -0.510 118.179 118.700 -0.019 0.000 2.275 34 N HA 0.076 4.818 4.740 0.002 0.000 0.236 34 N C 0.006 175.511 175.510 -0.009 0.000 1.154 34 N CA 0.726 53.769 53.050 -0.012 0.000 0.866 34 N CB 1.589 40.069 38.487 -0.012 0.000 1.093 34 N HN 0.375 nan 8.380 nan 0.000 0.515 35 G N 1.404 110.199 108.800 -0.009 0.000 2.153 35 G HA2 -0.266 3.695 3.960 0.002 0.000 0.252 35 G HA3 -0.266 3.695 3.960 0.002 0.000 0.252 35 G C 0.076 174.973 174.900 -0.004 0.000 0.994 35 G CA -0.155 44.943 45.100 -0.003 0.000 0.698 35 G HN 0.375 nan 8.290 nan 0.000 0.521 36 I N 1.125 121.688 120.570 -0.013 0.000 2.287 36 I HA 0.178 4.349 4.170 0.002 0.000 0.290 36 I C 0.713 176.818 176.117 -0.020 0.000 1.069 36 I CA -0.364 60.924 61.300 -0.021 0.000 1.237 36 I CB 0.821 38.802 38.000 -0.033 0.000 1.418 36 I HN 0.119 nan 8.210 nan 0.000 0.481 37 E N 6.741 126.936 120.200 -0.008 0.000 2.778 37 E HA 0.118 4.469 4.350 0.002 0.000 0.318 37 E C -0.055 176.550 176.600 0.008 0.000 1.309 37 E CA -0.050 56.357 56.400 0.012 0.000 1.419 37 E CB -0.130 29.579 29.700 0.014 0.000 1.150 37 E HN 0.553 nan 8.360 nan 0.000 0.492 38 I N 2.058 122.631 120.570 0.005 0.000 2.533 38 I HA -0.040 4.131 4.170 0.002 0.000 0.284 38 I C 1.000 177.193 176.117 0.127 0.000 1.109 38 I CA 0.141 61.444 61.300 0.005 0.000 1.412 38 I CB 0.421 38.408 38.000 -0.022 0.000 1.396 38 I HN 0.205 nan 8.210 nan 0.000 0.543 39 E N 5.971 126.209 120.200 0.063 0.000 2.398 39 E HA 0.024 4.376 4.350 0.002 0.000 0.263 39 E C -0.344 176.343 176.600 0.145 0.000 1.046 39 E CA 0.163 56.592 56.400 0.050 0.000 0.908 39 E CB 0.411 30.076 29.700 -0.058 0.000 0.963 39 E HN 0.548 nan 8.360 nan 0.000 0.431 40 H N 0.705 119.759 119.070 -0.026 0.000 2.695 40 H HA 0.334 4.891 4.556 0.002 0.000 0.222 40 H C 0.215 175.537 175.328 -0.010 0.000 1.412 40 H CA -0.040 55.999 56.048 -0.014 0.000 1.347 40 H CB -0.396 29.360 29.762 -0.011 0.000 1.858 40 H HN 0.500 nan 8.280 nan 0.000 0.519 41 A N 1.276 124.039 122.820 -0.095 0.000 1.903 41 A HA -0.266 4.055 4.320 0.002 0.000 0.219 41 A C 2.256 179.818 177.584 -0.037 0.000 1.191 41 A CA 2.111 54.092 52.037 -0.092 0.000 0.638 41 A CB -1.081 17.886 19.000 -0.055 0.000 0.823 41 A HN 0.871 nan 8.150 nan 0.000 0.451 42 C N -1.285 118.021 119.300 0.009 0.000 2.546 42 C HA 0.406 4.868 4.460 0.002 0.000 0.275 42 C C 0.692 175.705 174.990 0.038 0.000 1.393 42 C CA 0.292 59.324 59.018 0.023 0.000 1.703 42 C CB -1.954 25.805 27.740 0.032 0.000 1.710 42 C HN 0.652 nan 8.230 nan 0.000 0.581 43 E N 0.671 120.906 120.200 0.059 0.000 2.358 43 E HA -0.197 4.154 4.350 0.002 0.000 0.246 43 E C 0.142 176.801 176.600 0.097 0.000 1.127 43 E CA 0.571 57.034 56.400 0.105 0.000 0.726 43 E CB -1.516 28.221 29.700 0.061 0.000 1.272 43 E HN 0.882 nan 8.360 nan 0.000 0.390 44 K N -1.841 118.622 120.400 0.105 0.000 3.096 44 K HA -0.218 4.103 4.320 0.002 0.000 0.266 44 K C -0.165 176.459 176.600 0.040 0.000 1.043 44 K CA 0.877 57.200 56.287 0.060 0.000 0.758 44 K CB -1.618 30.901 32.500 0.032 0.000 1.260 44 K HN 0.234 nan 8.250 nan 0.000 0.481 45 S N -0.231 115.494 115.700 0.041 0.000 2.601 45 S HA 0.087 4.559 4.470 0.002 0.000 0.244 45 S C 0.550 175.166 174.600 0.027 0.000 1.001 45 S CA 0.103 58.320 58.200 0.029 0.000 0.984 45 S CB 0.793 64.009 63.200 0.027 0.000 0.842 45 S HN 0.578 nan 8.310 nan 0.000 0.474 46 C N 1.661 120.979 119.300 0.030 0.000 4.165 46 C HA -0.288 4.173 4.460 0.002 0.000 0.299 46 C C 1.252 176.258 174.990 0.028 0.000 1.445 46 C CA 0.758 59.793 59.018 0.028 0.000 2.029 46 C CB -2.321 25.432 27.740 0.021 0.000 1.288 46 C HN 0.711 nan 8.230 nan 0.000 0.752 47 A N -0.963 121.876 122.820 0.031 0.000 2.571 47 A HA 0.626 4.947 4.320 0.002 0.000 0.274 47 A C 0.636 178.243 177.584 0.039 0.000 1.196 47 A CA 0.837 52.893 52.037 0.031 0.000 0.957 47 A CB -0.214 18.802 19.000 0.027 0.000 1.150 47 A HN 1.880 nan 8.150 nan 0.000 0.539 48 C N -3.439 115.886 119.300 0.041 0.000 3.214 48 C HA 0.832 5.293 4.460 0.002 0.000 0.378 48 C C 0.763 175.777 174.990 0.040 0.000 2.231 48 C CA 0.490 59.536 59.018 0.046 0.000 1.192 48 C CB 1.008 28.773 27.740 0.042 0.000 2.621 48 C HN 0.607 nan 8.230 nan 0.000 0.433 49 T N -3.231 111.344 114.554 0.035 0.000 3.332 49 T HA 0.170 4.522 4.350 0.002 0.000 0.304 49 T C 0.930 175.666 174.700 0.061 0.000 0.971 49 T CA 0.911 63.034 62.100 0.039 0.000 0.954 49 T CB -0.725 68.149 68.868 0.010 0.000 1.175 49 T HN 1.270 nan 8.240 nan 0.000 0.519 50 T N -0.126 114.445 114.554 0.028 0.000 2.962 50 T HA -0.109 4.243 4.350 0.002 0.000 0.270 50 T C 1.988 176.712 174.700 0.039 0.000 1.088 50 T CA 1.036 63.137 62.100 0.001 0.000 1.127 50 T CB -1.159 67.689 68.868 -0.034 0.000 0.883 50 T HN 0.766 nan 8.240 nan 0.000 0.493 51 C N 0.805 120.151 119.300 0.077 0.000 2.625 51 C HA 0.371 4.833 4.460 0.002 0.000 0.285 51 C C 1.182 176.239 174.990 0.113 0.000 1.279 51 C CA -1.572 57.494 59.018 0.079 0.000 1.698 51 C CB -2.566 25.221 27.740 0.079 0.000 1.821 51 C HN 0.665 nan 8.230 nan 0.000 0.600 52 H N 1.093 120.179 119.070 0.026 0.000 3.064 52 H HA 0.319 4.877 4.556 0.003 0.000 0.329 52 H C 0.145 175.499 175.328 0.043 0.000 1.020 52 H CA 1.167 57.242 56.048 0.046 0.000 1.402 52 H CB 0.584 30.386 29.762 0.068 0.000 1.379 52 H HN 0.833 nan 8.280 nan 0.000 0.594 53 C N 4.921 124.173 119.300 -0.080 0.000 3.241 53 C HA 0.632 5.093 4.460 0.002 0.000 0.312 53 C C -0.788 174.124 174.990 -0.130 0.000 1.350 53 C CA -1.073 57.835 59.018 -0.184 0.000 1.415 53 C CB 0.535 28.249 27.740 -0.043 0.000 1.770 53 C HN 0.780 nan 8.230 nan 0.000 0.466 54 I N 2.119 122.629 120.570 -0.101 0.000 2.382 54 I HA 0.387 4.558 4.170 0.002 0.000 0.286 54 I C -0.384 175.748 176.117 0.025 0.000 1.002 54 I CA -0.587 60.698 61.300 -0.025 0.000 1.135 54 I CB 1.940 39.908 38.000 -0.054 0.000 1.288 54 I HN 0.576 nan 8.210 nan 0.000 0.448 55 V N 7.391 127.361 119.914 0.093 0.000 2.313 55 V HA 0.190 4.312 4.120 0.002 0.000 0.252 55 V C 1.485 177.630 176.094 0.084 0.000 1.112 55 V CA -0.473 61.905 62.300 0.130 0.000 0.984 55 V CB 0.099 32.088 31.823 0.276 0.000 1.157 55 V HN 0.702 nan 8.190 nan 0.000 0.493 56 R N 2.000 122.525 120.500 0.041 0.000 2.148 56 R HA 0.044 4.385 4.340 0.002 0.000 0.227 56 R C 0.285 176.606 176.300 0.035 0.000 1.103 56 R CA 0.697 56.809 56.100 0.019 0.000 0.983 56 R CB 0.169 30.477 30.300 0.014 0.000 0.874 56 R HN 0.621 nan 8.270 nan 0.000 0.451 57 E N -1.125 119.110 120.200 0.058 0.000 2.304 57 E HA 0.339 4.691 4.350 0.002 0.000 0.277 57 E C 0.038 176.687 176.600 0.081 0.000 0.898 57 E CA -0.112 56.325 56.400 0.061 0.000 0.764 57 E CB 1.943 31.666 29.700 0.039 0.000 1.216 57 E HN 0.199 nan 8.360 nan 0.000 0.419 58 G N 2.058 110.914 108.800 0.094 0.000 2.141 58 G HA2 -0.347 3.615 3.960 0.002 0.000 0.231 58 G HA3 -0.347 3.615 3.960 0.002 0.000 0.231 58 G C 0.566 175.532 174.900 0.110 0.000 0.984 58 G CA 0.274 45.422 45.100 0.081 0.000 0.660 58 G HN 0.512 nan 8.290 nan 0.000 0.525 59 F N 1.808 121.762 119.950 0.007 0.000 2.102 59 F HA -0.006 4.522 4.527 0.001 0.000 0.298 59 F C 2.093 177.899 175.800 0.008 0.000 1.105 59 F CA 2.295 60.301 58.000 0.010 0.000 1.239 59 F CB 0.065 39.073 39.000 0.012 0.000 0.991 59 F HN 0.179 nan 8.300 nan 0.000 0.474 60 D N -0.295 120.166 120.400 0.102 0.000 2.309 60 D HA -0.146 4.495 4.640 0.002 0.000 0.212 60 D C 2.422 178.677 176.300 -0.075 0.000 0.968 60 D CA 1.345 55.341 54.000 -0.005 0.000 0.882 60 D CB -0.500 40.345 40.800 0.074 0.000 0.918 60 D HN 0.453 nan 8.370 nan 0.000 0.503 61 S N -0.302 115.362 115.700 -0.060 0.000 2.489 61 S HA -0.003 4.468 4.470 0.002 0.000 0.228 61 S C 1.051 175.594 174.600 -0.095 0.000 0.995 61 S CA -0.135 58.031 58.200 -0.057 0.000 0.934 61 S CB -0.196 62.989 63.200 -0.025 0.000 0.771 61 S HN 0.105 nan 8.310 nan 0.000 0.522 62 L N 1.784 122.908 121.223 -0.165 0.000 2.399 62 L HA 0.478 4.819 4.340 0.002 0.000 0.266 62 L C -2.397 174.358 176.870 -0.192 0.000 1.114 62 L CA -2.438 52.296 54.840 -0.177 0.000 0.804 62 L CB -0.101 41.824 42.059 -0.223 0.000 1.146 62 L HN -0.018 nan 8.230 nan 0.000 0.451 63 P HA 0.032 nan 4.420 nan 0.000 0.268 63 P C -0.550 176.668 177.300 -0.136 0.000 1.205 63 P CA -0.312 62.722 63.100 -0.109 0.000 0.771 63 P CB 0.470 32.127 31.700 -0.071 0.000 0.858 64 E N 1.750 121.883 120.200 -0.111 0.000 2.502 64 E HA 0.057 4.408 4.350 0.002 0.000 0.261 64 E C -0.038 176.525 176.600 -0.062 0.000 0.974 64 E CA -0.168 56.174 56.400 -0.096 0.000 0.936 64 E CB 0.382 30.052 29.700 -0.049 0.000 0.926 64 E HN 0.508 nan 8.360 nan 0.000 0.459 65 S N 2.780 118.455 115.700 -0.042 0.000 2.573 65 S HA 0.088 4.559 4.470 0.002 0.000 0.277 65 S C 0.193 174.795 174.600 0.003 0.000 1.346 65 S CA -0.436 57.760 58.200 -0.006 0.000 1.034 65 S CB 1.195 64.416 63.200 0.037 0.000 0.879 65 S HN 0.527 nan 8.310 nan 0.000 0.528 66 S N 0.868 116.572 115.700 0.005 0.000 2.669 66 S HA 0.254 4.726 4.470 0.002 0.000 0.270 66 S C 1.243 175.850 174.600 0.012 0.000 1.225 66 S CA -0.253 57.951 58.200 0.006 0.000 0.991 66 S CB 0.756 63.959 63.200 0.004 0.000 0.987 66 S HN 0.880 nan 8.310 nan 0.000 0.552 67 E N 0.940 121.146 120.200 0.010 0.000 2.118 67 E HA -0.302 4.049 4.350 0.002 0.000 0.195 67 E C 1.782 178.390 176.600 0.012 0.000 0.992 67 E CA 1.694 58.101 56.400 0.012 0.000 0.804 67 E CB -0.880 28.826 29.700 0.009 0.000 0.741 67 E HN 0.877 nan 8.360 nan 0.000 0.458 68 Q N 0.695 120.502 119.800 0.012 0.000 2.119 68 Q HA -0.173 4.168 4.340 0.002 0.000 0.201 68 Q C 2.256 178.265 176.000 0.016 0.000 0.972 68 Q CA 1.753 57.564 55.803 0.013 0.000 0.847 68 Q CB 0.002 28.747 28.738 0.011 0.000 0.903 68 Q HN 0.508 nan 8.270 nan 0.000 0.433 69 E N -0.153 120.058 120.200 0.018 0.000 2.072 69 E HA -0.190 4.162 4.350 0.002 0.000 0.190 69 E C 1.310 177.924 176.600 0.022 0.000 0.982 69 E CA 1.256 57.669 56.400 0.023 0.000 0.803 69 E CB 0.117 29.834 29.700 0.029 0.000 0.755 69 E HN 0.389 nan 8.360 nan 0.000 0.453 70 D N 1.095 121.509 120.400 0.023 0.000 2.149 70 D HA -0.172 4.470 4.640 0.002 0.000 0.198 70 D C 1.479 177.786 176.300 0.012 0.000 0.990 70 D CA 0.968 54.981 54.000 0.022 0.000 0.839 70 D CB -0.315 40.500 40.800 0.024 0.000 0.948 70 D HN 0.253 nan 8.370 nan 0.000 0.460 71 D N -0.046 120.361 120.400 0.012 0.000 2.149 71 D HA -0.124 4.517 4.640 0.002 0.000 0.198 71 D C 2.093 178.399 176.300 0.010 0.000 0.990 71 D CA 0.753 54.760 54.000 0.011 0.000 0.839 71 D CB -0.030 40.777 40.800 0.012 0.000 0.948 71 D HN 0.183 nan 8.370 nan 0.000 0.460 72 M N 0.036 119.642 119.600 0.010 0.000 2.160 72 M HA 0.009 4.491 4.480 0.002 0.000 0.264 72 M C 2.505 178.795 176.300 -0.016 0.000 1.073 72 M CA 0.638 55.942 55.300 0.007 0.000 1.142 72 M CB -1.040 31.569 32.600 0.014 0.000 1.358 72 M HN 0.022 nan 8.290 nan 0.000 0.422 73 L N 0.147 121.353 121.223 -0.029 0.000 2.129 73 L HA -0.259 4.082 4.340 0.002 0.000 0.212 73 L C 1.916 178.746 176.870 -0.067 0.000 1.087 73 L CA 0.976 55.770 54.840 -0.077 0.000 0.757 73 L CB -0.947 41.088 42.059 -0.040 0.000 0.896 73 L HN 0.324 nan 8.230 nan 0.000 0.434 74 D N 0.415 120.798 120.400 -0.028 0.000 2.221 74 D HA -0.160 4.482 4.640 0.002 0.000 0.204 74 D C 1.926 178.219 176.300 -0.011 0.000 0.982 74 D CA 1.248 55.238 54.000 -0.017 0.000 0.857 74 D CB 0.067 40.865 40.800 -0.003 0.000 0.934 74 D HN 0.426 nan 8.370 nan 0.000 0.475 75 K N 0.189 120.587 120.400 -0.003 0.000 2.361 75 K HA 0.229 4.550 4.320 0.002 0.000 0.194 75 K C 0.722 177.343 176.600 0.034 0.000 1.032 75 K CA -0.206 56.098 56.287 0.029 0.000 1.048 75 K CB 0.878 33.410 32.500 0.052 0.000 0.842 75 K HN -0.059 nan 8.250 nan 0.000 0.526 76 A N 1.501 124.301 122.820 -0.034 0.000 2.498 76 A HA -0.010 4.312 4.320 0.002 0.000 0.239 76 A C -0.764 176.861 177.584 0.068 0.000 1.068 76 A CA -0.153 51.850 52.037 -0.057 0.000 0.766 76 A CB -0.079 18.677 19.000 -0.405 0.000 1.003 76 A HN 0.409 nan 8.150 nan 0.000 0.497 77 W N 1.958 123.280 121.300 0.038 0.000 2.238 77 W HA 0.440 5.101 4.660 0.002 0.000 0.321 77 W C 1.076 177.701 176.519 0.176 0.000 1.293 77 W CA 0.899 58.319 57.345 0.125 0.000 1.204 77 W CB 0.627 30.226 29.460 0.233 0.000 1.167 77 W HN 1.610 nan 8.180 nan 0.000 0.553 78 G N 4.949 113.456 108.800 -0.488 0.000 2.295 78 G HA2 -0.328 3.633 3.960 0.002 0.000 0.287 78 G HA3 -0.328 3.633 3.960 0.002 0.000 0.287 78 G C -0.515 174.408 174.900 0.038 0.000 1.055 78 G CA -0.108 44.759 45.100 -0.388 0.000 0.922 78 G HN 0.784 nan 8.290 nan 0.000 0.503 79 L N -0.204 121.006 121.223 -0.022 0.000 2.453 79 L HA 0.638 4.979 4.340 0.002 0.000 0.272 79 L C 0.441 177.316 176.870 0.009 0.000 1.182 79 L CA 0.378 55.230 54.840 0.019 0.000 0.858 79 L CB 0.547 42.565 42.059 -0.069 0.000 1.120 79 L HN 0.391 nan 8.230 nan 0.000 0.474 80 E N 4.647 124.877 120.200 0.049 0.000 2.392 80 E HA 0.345 4.697 4.350 0.002 0.000 0.269 80 E C -2.091 174.468 176.600 -0.068 0.000 0.924 80 E CA -1.659 54.727 56.400 -0.023 0.000 0.784 80 E CB 1.730 31.413 29.700 -0.028 0.000 1.292 80 E HN 0.405 nan 8.360 nan 0.000 0.447 81 P HA -0.146 nan 4.420 nan 0.000 0.219 81 P C 0.022 177.049 177.300 -0.455 0.000 1.146 81 P CA 1.282 64.261 63.100 -0.202 0.000 0.808 81 P CB 0.233 31.822 31.700 -0.184 0.000 0.779 82 E N -1.179 118.720 120.200 -0.503 0.000 2.451 82 E HA 0.139 4.490 4.350 0.002 0.000 0.194 82 E C -0.028 176.442 176.600 -0.218 0.000 1.027 82 E CA -0.188 55.685 56.400 -0.879 0.000 0.914 82 E CB 0.068 29.413 29.700 -0.592 0.000 1.054 82 E HN 0.136 nan 8.360 nan 0.000 0.461 83 S N 1.474 117.169 115.700 -0.008 0.000 2.572 83 S HA 0.287 4.759 4.470 0.002 0.000 0.279 83 S C 0.167 174.950 174.600 0.306 0.000 1.341 83 S CA -0.143 58.196 58.200 0.232 0.000 1.043 83 S CB 0.598 64.001 63.200 0.338 0.000 0.887 83 S HN 0.143 nan 8.310 nan 0.000 0.516 84 R N 1.078 121.769 120.500 0.319 0.000 2.680 84 R HA 0.385 4.726 4.340 0.002 0.000 0.269 84 R C -1.367 175.064 176.300 0.219 0.000 1.026 84 R CA -0.700 55.548 56.100 0.246 0.000 0.889 84 R CB 0.846 31.273 30.300 0.210 0.000 1.241 84 R HN 0.537 nan 8.270 nan 0.000 0.463 85 L N 1.938 123.246 121.223 0.142 0.000 2.281 85 L HA 0.154 4.495 4.340 0.002 0.000 0.285 85 L C 1.625 178.545 176.870 0.083 0.000 1.074 85 L CA -0.090 54.819 54.840 0.115 0.000 0.817 85 L CB 1.361 43.464 42.059 0.075 0.000 1.168 85 L HN 0.832 nan 8.230 nan 0.000 0.434 86 S N 0.257 116.001 115.700 0.072 0.000 2.469 86 S HA -0.161 4.310 4.470 0.002 0.000 0.238 86 S C 1.650 176.258 174.600 0.013 0.000 0.998 86 S CA 0.703 58.924 58.200 0.035 0.000 0.957 86 S CB -0.600 62.609 63.200 0.015 0.000 0.764 86 S HN 0.894 nan 8.310 nan 0.000 0.514 87 C N -0.374 118.937 119.300 0.019 0.000 2.562 87 C HA 0.337 4.799 4.460 0.002 0.000 0.266 87 C C 2.136 177.129 174.990 0.006 0.000 1.382 87 C CA -0.284 58.737 59.018 0.003 0.000 1.742 87 C CB -0.834 26.915 27.740 0.016 0.000 1.812 87 C HN 0.415 nan 8.230 nan 0.000 0.559 88 Q N 1.226 121.035 119.800 0.015 0.000 2.431 88 Q HA 0.368 4.710 4.340 0.002 0.000 0.244 88 Q C 1.193 177.192 176.000 -0.001 0.000 0.880 88 Q CA 0.855 56.663 55.803 0.009 0.000 0.954 88 Q CB -0.013 28.735 28.738 0.018 0.000 1.105 88 Q HN 0.685 nan 8.270 nan 0.000 0.558 89 A N 2.344 125.167 122.820 0.004 0.000 2.438 89 A HA 0.305 4.627 4.320 0.002 0.000 0.280 89 A C -0.248 177.325 177.584 -0.018 0.000 1.160 89 A CA 0.062 52.093 52.037 -0.010 0.000 0.821 89 A CB -0.118 18.888 19.000 0.010 0.000 1.101 89 A HN 0.069 nan 8.150 nan 0.000 0.515 90 R N 1.843 122.325 120.500 -0.031 0.000 2.338 90 R HA 0.455 4.796 4.340 0.002 0.000 0.317 90 R C -0.008 176.272 176.300 -0.033 0.000 0.968 90 R CA -0.713 55.370 56.100 -0.028 0.000 0.849 90 R CB 1.737 32.021 30.300 -0.027 0.000 1.128 90 R HN 0.682 nan 8.270 nan 0.000 0.448 91 V N 0.099 119.998 119.914 -0.025 0.000 3.051 91 V HA 0.300 4.422 4.120 0.002 0.000 0.306 91 V C 0.843 176.922 176.094 -0.025 0.000 1.083 91 V CA 0.155 62.440 62.300 -0.024 0.000 1.104 91 V CB 1.256 33.069 31.823 -0.016 0.000 1.027 91 V HN 1.038 nan 8.190 nan 0.000 0.483 92 T N -0.121 114.418 114.554 -0.024 0.000 3.216 92 T HA 0.282 4.634 4.350 0.002 0.000 0.167 92 T C 0.473 175.163 174.700 -0.016 0.000 0.905 92 T CA 0.653 62.739 62.100 -0.022 0.000 1.042 92 T CB -0.133 68.718 68.868 -0.028 0.000 1.787 92 T HN 0.802 nan 8.240 nan 0.000 0.355 93 D N 0.043 120.434 120.400 -0.015 0.000 2.650 93 D HA 0.391 5.032 4.640 0.002 0.000 0.265 93 D C -0.129 176.167 176.300 -0.006 0.000 1.339 93 D CA -0.435 53.559 54.000 -0.010 0.000 0.816 93 D CB 0.320 41.115 40.800 -0.009 0.000 1.091 93 D HN 0.659 nan 8.370 nan 0.000 0.483 94 E N 0.401 120.597 120.200 -0.006 0.000 2.292 94 E HA 0.242 4.594 4.350 0.002 0.000 0.272 94 E C -1.150 175.451 176.600 0.003 0.000 0.881 94 E CA -0.794 55.606 56.400 -0.000 0.000 0.754 94 E CB 1.324 31.025 29.700 0.001 0.000 1.201 94 E HN -0.109 nan 8.360 nan 0.000 0.425 95 D N 2.437 122.841 120.400 0.006 0.000 2.400 95 D HA 0.236 4.877 4.640 0.002 0.000 0.238 95 D C -0.236 176.072 176.300 0.014 0.000 1.157 95 D CA 0.533 54.538 54.000 0.008 0.000 0.889 95 D CB 0.615 41.420 40.800 0.008 0.000 1.199 95 D HN 0.286 nan 8.370 nan 0.000 0.436 96 L N 0.191 121.424 121.223 0.016 0.000 2.309 96 L HA 0.649 4.991 4.340 0.002 0.000 0.261 96 L C -0.670 176.214 176.870 0.024 0.000 1.021 96 L CA -1.200 53.655 54.840 0.025 0.000 0.823 96 L CB 1.968 44.043 42.059 0.026 0.000 1.366 96 L HN -0.024 nan 8.230 nan 0.000 0.423 97 V N 1.807 121.740 119.914 0.031 0.000 2.482 97 V HA 0.491 4.612 4.120 0.002 0.000 0.295 97 V C -0.511 175.601 176.094 0.031 0.000 1.026 97 V CA -0.520 61.796 62.300 0.026 0.000 0.856 97 V CB 2.228 34.066 31.823 0.025 0.000 1.001 97 V HN 0.418 nan 8.190 nan 0.000 0.424 98 V N 4.115 124.042 119.914 0.022 0.000 2.604 98 V HA 0.542 4.663 4.120 0.002 0.000 0.305 98 V C -0.282 175.818 176.094 0.010 0.000 1.043 98 V CA -0.660 61.651 62.300 0.019 0.000 0.888 98 V CB 2.124 33.954 31.823 0.012 0.000 0.995 98 V HN 0.940 nan 8.190 nan 0.000 0.429 99 E N 3.778 123.980 120.200 0.003 0.000 2.171 99 E HA 0.570 4.921 4.350 0.002 0.000 0.271 99 E C -1.250 175.336 176.600 -0.024 0.000 0.916 99 E CA -0.675 55.731 56.400 0.009 0.000 0.774 99 E CB 1.604 31.315 29.700 0.018 0.000 1.128 99 E HN 0.633 nan 8.360 nan 0.000 0.403 100 I N 5.811 126.374 120.570 -0.012 0.000 2.365 100 I HA 0.257 4.429 4.170 0.002 0.000 0.291 100 I C -2.012 174.128 176.117 0.039 0.000 1.004 100 I CA -2.282 58.961 61.300 -0.094 0.000 1.311 100 I CB 1.172 38.973 38.000 -0.331 0.000 1.401 100 I HN 0.426 nan 8.210 nan 0.000 0.491 101 P HA 0.121 nan 4.420 nan 0.000 0.269 101 P C 0.350 177.821 177.300 0.286 0.000 1.215 101 P CA -0.383 62.803 63.100 0.143 0.000 0.780 101 P CB 0.556 32.327 31.700 0.119 0.000 0.898 102 R N 0.598 121.291 120.500 0.321 0.000 2.189 102 R HA -0.033 4.308 4.340 0.002 0.000 0.223 102 R C 0.100 176.468 176.300 0.113 0.000 1.092 102 R CA 1.362 57.595 56.100 0.221 0.000 0.989 102 R CB -0.251 30.185 30.300 0.226 0.000 0.876 102 R HN 0.572 nan 8.270 nan 0.000 0.457 103 Y N -0.534 119.664 120.300 -0.171 0.000 2.552 103 Y HA 0.181 4.732 4.550 0.002 0.000 0.337 103 Y C -1.068 174.688 175.900 -0.241 0.000 1.094 103 Y CA -1.055 56.770 58.100 -0.459 0.000 1.028 103 Y CB 1.875 39.612 38.460 -1.205 0.000 1.321 103 Y HN -0.056 nan 8.280 nan 0.000 0.456 104 T N 3.481 117.481 114.554 -0.922 0.000 2.893 104 T HA 0.627 4.978 4.350 0.002 0.000 0.293 104 T C -0.789 173.458 174.700 -0.756 0.000 1.027 104 T CA -0.756 61.057 62.100 -0.478 0.000 0.988 104 T CB 1.316 70.051 68.868 -0.221 0.000 1.043 104 T HN 0.596 nan 8.240 nan 0.000 0.461 105 I N 3.181 123.586 120.570 -0.275 0.000 2.496 105 I HA 0.330 4.502 4.170 0.002 0.000 0.285 105 I C 0.265 176.205 176.117 -0.295 0.000 1.080 105 I CA -0.162 61.004 61.300 -0.223 0.000 1.404 105 I CB 0.497 38.459 38.000 -0.064 0.000 1.403 105 I HN 0.648 nan 8.210 nan 0.000 0.539 106 N N 4.993 123.483 118.700 -0.351 0.000 2.664 106 N HA 0.150 4.891 4.740 0.002 0.000 0.268 106 N C 0.306 175.676 175.510 -0.234 0.000 1.222 106 N CA -0.432 52.463 53.050 -0.258 0.000 0.805 106 N CB 0.621 38.991 38.487 -0.195 0.000 1.399 106 N HN 0.446 nan 8.380 nan 0.000 0.547 107 H N 1.459 120.523 119.070 -0.010 0.000 2.545 107 H HA 0.052 4.609 4.556 0.002 0.000 0.282 107 H C 1.204 176.527 175.328 -0.009 0.000 1.020 107 H CA 1.249 57.297 56.048 -0.000 0.000 1.243 107 H CB 0.497 30.262 29.762 0.007 0.000 1.377 107 H HN 0.606 nan 8.280 nan 0.000 0.581 108 A N 1.222 124.073 122.820 0.051 0.000 2.115 108 A HA -0.023 4.298 4.320 0.002 0.000 0.211 108 A C 2.407 179.984 177.584 -0.011 0.000 1.169 108 A CA 0.244 52.292 52.037 0.019 0.000 0.787 108 A CB -0.065 18.936 19.000 0.001 0.000 0.858 108 A HN 0.415 nan 8.150 nan 0.000 0.474 109 R N -0.575 119.904 120.500 -0.035 0.000 2.189 109 R HA 0.161 4.502 4.340 0.002 0.000 0.223 109 R C 0.701 176.990 176.300 -0.018 0.000 1.092 109 R CA 1.461 57.537 56.100 -0.040 0.000 0.989 109 R CB -0.417 29.843 30.300 -0.066 0.000 0.876 109 R HN 0.425 nan 8.270 nan 0.000 0.457 110 E N 0.000 120.199 120.200 -0.002 0.000 2.725 110 E HA 0.000 4.351 4.350 0.002 0.000 0.291 110 E CA 0.000 56.406 56.400 0.011 0.000 0.976 110 E CB 0.000 29.710 29.700 0.017 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440