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 2hj3_1_B DATA FIRST_RESID 8 DATA SEQUENCE PVTKEDLGRA TWTFLHTLAA QYPEKPTRQQ KKDVKELMTI LSRMYPCREC DATA SEQUENCE ADHFKEILRS NPAQAGSQEE FSQWLcHVHN TVNRSLGKLV FPcERVDARW 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.293 177.300 -0.012 0.000 1.155 8 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 8 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 9 V N 1.729 121.631 119.914 -0.019 0.000 2.655 9 V HA 0.294 4.411 4.120 -0.005 0.000 0.300 9 V C 1.311 177.394 176.094 -0.018 0.000 1.044 9 V CA 1.096 63.384 62.300 -0.019 0.000 1.095 9 V CB 1.054 32.856 31.823 -0.035 0.000 0.952 9 V HN 0.729 nan 8.190 nan 0.000 0.485 10 T N 1.700 116.252 114.554 -0.004 0.000 2.943 10 T HA 0.338 4.685 4.350 -0.005 0.000 0.284 10 T C 0.993 175.698 174.700 0.009 0.000 1.015 10 T CA -0.761 61.341 62.100 0.004 0.000 1.042 10 T CB 1.412 70.291 68.868 0.019 0.000 1.055 10 T HN 0.603 nan 8.240 nan 0.000 0.500 11 K N 0.251 120.661 120.400 0.016 0.000 2.144 11 K HA -0.246 4.071 4.320 -0.005 0.000 0.209 11 K C 1.599 178.245 176.600 0.076 0.000 1.047 11 K CA 2.025 58.333 56.287 0.036 0.000 0.927 11 K CB -0.107 32.424 32.500 0.052 0.000 0.716 11 K HN 0.671 nan 8.250 nan 0.000 0.454 12 E N 0.488 120.733 120.200 0.076 0.000 2.158 12 E HA -0.099 4.249 4.350 -0.005 0.000 0.191 12 E C 1.538 178.199 176.600 0.101 0.000 0.982 12 E CA 1.105 57.566 56.400 0.102 0.000 0.823 12 E CB 0.016 29.769 29.700 0.089 0.000 0.766 12 E HN 0.339 nan 8.360 nan 0.000 0.468 13 D N 0.042 120.482 120.400 0.066 0.000 2.183 13 D HA -0.090 4.547 4.640 -0.005 0.000 0.203 13 D C 1.895 178.223 176.300 0.046 0.000 0.969 13 D CA 0.414 54.448 54.000 0.057 0.000 0.842 13 D CB -0.040 40.779 40.800 0.031 0.000 0.957 13 D HN 0.097 nan 8.370 nan 0.000 0.484 14 L N 1.365 122.603 121.223 0.024 0.000 2.017 14 L HA 0.004 4.341 4.340 -0.005 0.000 0.208 14 L C 2.244 179.141 176.870 0.045 0.000 1.073 14 L CA 2.090 56.923 54.840 -0.012 0.000 0.745 14 L CB -1.063 40.944 42.059 -0.087 0.000 0.894 14 L HN 0.027 nan 8.230 nan 0.000 0.432 15 G N -0.740 108.131 108.800 0.117 0.000 2.446 15 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.217 15 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.217 15 G C 1.763 176.765 174.900 0.169 0.000 1.168 15 G CA 0.868 46.046 45.100 0.131 0.000 0.771 15 G HN 0.398 nan 8.290 nan 0.000 0.551 16 R N 0.463 121.100 120.500 0.229 0.000 2.081 16 R HA -0.010 4.328 4.340 -0.005 0.000 0.235 16 R C 3.051 179.466 176.300 0.191 0.000 1.131 16 R CA 1.168 57.430 56.100 0.270 0.000 0.960 16 R CB -0.407 30.017 30.300 0.207 0.000 0.856 16 R HN 0.367 nan 8.270 nan 0.000 0.436 17 A N 0.473 123.354 122.820 0.101 0.000 1.877 17 A HA -0.161 4.156 4.320 -0.005 0.000 0.216 17 A C 2.206 179.810 177.584 0.034 0.000 1.186 17 A CA 2.015 54.090 52.037 0.063 0.000 0.620 17 A CB -0.871 18.137 19.000 0.014 0.000 0.822 17 A HN 0.291 nan 8.150 nan 0.000 0.443 18 T N -1.212 113.309 114.554 -0.055 0.000 2.674 18 T HA -0.222 4.125 4.350 -0.005 0.000 0.265 18 T C 1.568 176.102 174.700 -0.278 0.000 1.039 18 T CA 1.576 63.573 62.100 -0.172 0.000 1.150 18 T CB -0.449 68.228 68.868 -0.317 0.000 0.864 18 T HN 0.715 nan 8.240 nan 0.000 0.427 19 W N 1.403 122.605 121.300 -0.164 0.000 2.342 19 W HA -0.128 4.529 4.660 -0.005 0.000 0.297 19 W C 2.808 179.111 176.519 -0.359 0.000 1.213 19 W CA 0.818 57.971 57.345 -0.320 0.000 1.251 19 W CB -0.888 28.495 29.460 -0.128 0.000 1.136 19 W HN 0.174 nan 8.180 nan 0.000 0.526 20 T N 0.461 115.037 114.554 0.037 0.000 2.746 20 T HA -0.257 4.090 4.350 -0.005 0.000 0.267 20 T C 1.372 175.990 174.700 -0.137 0.000 1.039 20 T CA 1.553 63.608 62.100 -0.076 0.000 1.142 20 T CB -0.630 68.336 68.868 0.162 0.000 0.866 20 T HN 0.123 nan 8.240 nan 0.000 0.444 21 F N 1.959 121.804 119.950 -0.175 0.000 2.060 21 F HA 0.021 4.544 4.527 -0.006 0.000 0.295 21 F C 1.907 177.577 175.800 -0.217 0.000 1.120 21 F CA 1.019 58.925 58.000 -0.157 0.000 1.205 21 F CB -0.822 38.095 39.000 -0.138 0.000 0.986 21 F HN 0.032 nan 8.300 nan 0.000 0.470 22 L N -0.158 120.662 121.223 -0.672 0.000 1.971 22 L HA -0.306 4.031 4.340 -0.005 0.000 0.215 22 L C 2.807 179.248 176.870 -0.716 0.000 1.072 22 L CA 1.779 56.151 54.840 -0.780 0.000 0.758 22 L CB -1.337 40.331 42.059 -0.652 0.000 0.889 22 L HN 0.245 nan 8.230 nan 0.000 0.433 23 H N -0.606 118.039 119.070 -0.709 0.000 2.422 23 H HA -0.121 4.433 4.556 -0.004 0.000 0.298 23 H C 2.358 177.264 175.328 -0.702 0.000 1.098 23 H CA 1.909 57.356 56.048 -1.002 0.000 1.315 23 H CB -0.452 27.936 29.762 -2.290 0.000 1.382 23 H HN 0.374 nan 8.280 nan 0.000 0.523 24 T N 1.413 115.711 114.554 -0.426 0.000 2.857 24 T HA -0.083 4.264 4.350 -0.005 0.000 0.266 24 T C 2.247 176.883 174.700 -0.108 0.000 1.048 24 T CA 0.710 62.734 62.100 -0.126 0.000 1.139 24 T CB -0.349 68.501 68.868 -0.030 0.000 0.874 24 T HN 0.106 nan 8.240 nan 0.000 0.455 25 L N 1.570 122.636 121.223 -0.262 0.000 2.046 25 L HA 0.065 4.402 4.340 -0.005 0.000 0.208 25 L C 2.546 179.445 176.870 0.049 0.000 1.077 25 L CA 1.827 56.569 54.840 -0.163 0.000 0.747 25 L CB -0.754 41.049 42.059 -0.427 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -0.857 121.922 122.820 -0.069 0.000 2.067 26 A HA 0.080 4.397 4.320 -0.005 0.000 0.219 26 A C 2.319 179.972 177.584 0.114 0.000 1.158 26 A CA 1.237 53.253 52.037 -0.035 0.000 0.661 26 A CB -0.862 17.761 19.000 -0.629 0.000 0.801 26 A HN 0.555 nan 8.150 nan 0.000 0.452 27 A N -1.467 121.405 122.820 0.088 0.000 2.072 27 A HA 0.011 4.328 4.320 -0.005 0.000 0.216 27 A C 1.896 179.579 177.584 0.165 0.000 1.156 27 A CA 0.943 53.071 52.037 0.152 0.000 0.701 27 A CB -0.092 19.019 19.000 0.185 0.000 0.816 27 A HN 0.438 nan 8.150 nan 0.000 0.458 28 Q N -1.787 118.113 119.800 0.165 0.000 2.282 28 Q HA 0.120 4.457 4.340 -0.005 0.000 0.206 28 Q C -0.523 175.591 176.000 0.189 0.000 0.878 28 Q CA -0.299 55.594 55.803 0.150 0.000 0.944 28 Q CB 0.013 28.819 28.738 0.114 0.000 1.100 28 Q HN 0.675 nan 8.270 nan 0.000 0.509 29 Y N 4.503 124.877 120.300 0.123 0.000 2.702 29 Y HA 0.011 4.557 4.550 -0.007 0.000 0.336 29 Y C -1.923 174.029 175.900 0.087 0.000 1.235 29 Y CA -1.726 56.446 58.100 0.121 0.000 1.492 29 Y CB 0.416 39.024 38.460 0.247 0.000 1.308 29 Y HN 0.025 nan 8.280 nan 0.000 0.589 30 P HA 0.043 nan 4.420 nan 0.000 0.274 30 P C -0.276 176.930 177.300 -0.155 0.000 1.237 30 P CA -0.039 62.926 63.100 -0.225 0.000 0.793 30 P CB 1.205 32.740 31.700 -0.276 0.000 0.977 31 E N 0.989 121.161 120.200 -0.047 0.000 2.110 31 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 31 E C 0.246 176.835 176.600 -0.018 0.000 0.988 31 E CA 1.575 57.980 56.400 0.008 0.000 0.804 31 E CB -0.108 29.602 29.700 0.017 0.000 0.745 31 E HN 0.418 nan 8.360 nan 0.000 0.458 32 K N 1.133 121.491 120.400 -0.069 0.000 2.679 32 K HA 0.238 4.555 4.320 -0.005 0.000 0.188 32 K C -2.523 173.998 176.600 -0.133 0.000 1.055 32 K CA -1.585 54.661 56.287 -0.068 0.000 1.006 32 K CB 1.590 34.066 32.500 -0.040 0.000 1.317 32 K HN 0.076 nan 8.250 nan 0.000 0.584 33 P HA -0.080 nan 4.420 nan 0.000 0.268 33 P C 0.174 177.390 177.300 -0.140 0.000 1.208 33 P CA 0.086 63.006 63.100 -0.299 0.000 0.777 33 P CB 0.704 32.146 31.700 -0.431 0.000 0.875 34 T N -1.378 113.102 114.554 -0.123 0.000 2.770 34 T HA 0.205 4.552 4.350 -0.005 0.000 0.281 34 T C 1.389 176.061 174.700 -0.047 0.000 0.981 34 T CA -0.557 61.502 62.100 -0.069 0.000 0.955 34 T CB 0.852 69.685 68.868 -0.058 0.000 1.060 34 T HN 0.459 nan 8.240 nan 0.000 0.531 35 R N -0.121 120.359 120.500 -0.033 0.000 2.096 35 R HA -0.116 4.221 4.340 -0.005 0.000 0.235 35 R C 2.512 178.798 176.300 -0.023 0.000 1.127 35 R CA 1.630 57.715 56.100 -0.025 0.000 0.968 35 R CB -0.368 29.919 30.300 -0.022 0.000 0.861 35 R HN 0.861 nan 8.270 nan 0.000 0.440 36 Q N 0.203 119.988 119.800 -0.024 0.000 2.046 36 Q HA -0.187 4.150 4.340 -0.005 0.000 0.200 36 Q C 2.046 178.039 176.000 -0.013 0.000 0.975 36 Q CA 1.671 57.463 55.803 -0.018 0.000 0.836 36 Q CB 0.113 28.841 28.738 -0.016 0.000 0.896 36 Q HN 0.497 nan 8.270 nan 0.000 0.428 37 Q N 0.152 119.942 119.800 -0.017 0.000 2.096 37 Q HA -0.194 4.143 4.340 -0.005 0.000 0.204 37 Q C 2.027 178.070 176.000 0.072 0.000 0.982 37 Q CA 1.615 57.425 55.803 0.012 0.000 0.850 37 Q CB -0.012 28.680 28.738 -0.078 0.000 0.901 37 Q HN 0.303 nan 8.270 nan 0.000 0.422 38 K N 0.897 121.323 120.400 0.045 0.000 2.026 38 K HA -0.161 4.156 4.320 -0.005 0.000 0.208 38 K C 2.113 178.676 176.600 -0.062 0.000 1.048 38 K CA 1.117 57.416 56.287 0.020 0.000 0.929 38 K CB -0.162 32.338 32.500 -0.000 0.000 0.713 38 K HN 0.062 nan 8.250 nan 0.000 0.439 39 K N 1.213 121.588 120.400 -0.042 0.000 2.063 39 K HA -0.202 4.115 4.320 -0.005 0.000 0.208 39 K C 1.437 178.007 176.600 -0.049 0.000 1.048 39 K CA 1.979 58.237 56.287 -0.049 0.000 0.928 39 K CB 0.018 32.499 32.500 -0.031 0.000 0.713 39 K HN 0.019 nan 8.250 nan 0.000 0.442 40 D N 0.244 120.625 120.400 -0.031 0.000 2.117 40 D HA -0.128 4.509 4.640 -0.005 0.000 0.198 40 D C 1.951 178.223 176.300 -0.046 0.000 0.982 40 D CA 0.823 54.812 54.000 -0.019 0.000 0.828 40 D CB -0.195 40.609 40.800 0.007 0.000 0.967 40 D HN 0.017 nan 8.370 nan 0.000 0.464 41 V N 0.925 120.770 119.914 -0.114 0.000 2.343 41 V HA -0.239 3.878 4.120 -0.005 0.000 0.247 41 V C 2.271 178.237 176.094 -0.214 0.000 1.051 41 V CA 1.615 63.759 62.300 -0.260 0.000 1.036 41 V CB -0.217 31.189 31.823 -0.694 0.000 0.654 41 V HN 0.190 nan 8.190 nan 0.000 0.451 42 K N -0.289 119.988 120.400 -0.205 0.000 2.025 42 K HA -0.222 4.095 4.320 -0.005 0.000 0.207 42 K C 2.182 178.744 176.600 -0.064 0.000 1.049 42 K CA 1.657 57.846 56.287 -0.163 0.000 0.933 42 K CB -0.194 32.209 32.500 -0.162 0.000 0.714 42 K HN 0.355 nan 8.250 nan 0.000 0.438 43 E N 1.448 121.622 120.200 -0.042 0.000 2.153 43 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 43 E C 1.780 178.398 176.600 0.029 0.000 0.988 43 E CA 0.644 57.041 56.400 -0.004 0.000 0.811 43 E CB -0.151 29.546 29.700 -0.005 0.000 0.746 43 E HN 0.149 nan 8.360 nan 0.000 0.466 44 L N -0.204 121.038 121.223 0.031 0.000 2.046 44 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 44 L C 1.897 178.840 176.870 0.123 0.000 1.077 44 L CA 1.800 56.686 54.840 0.076 0.000 0.747 44 L CB -0.468 41.642 42.059 0.085 0.000 0.896 44 L HN 0.186 nan 8.230 nan 0.000 0.432 45 M N -1.157 118.534 119.600 0.151 0.000 2.132 45 M HA -0.095 4.383 4.480 -0.005 0.000 0.263 45 M C 2.222 178.681 176.300 0.265 0.000 1.065 45 M CA 1.816 57.291 55.300 0.290 0.000 1.122 45 M CB -1.930 30.892 32.600 0.369 0.000 1.365 45 M HN 0.241 nan 8.290 nan 0.000 0.411 46 T N 1.528 116.168 114.554 0.142 0.000 2.684 46 T HA -0.075 4.272 4.350 -0.005 0.000 0.267 46 T C 2.023 176.791 174.700 0.115 0.000 1.036 46 T CA 1.272 63.437 62.100 0.108 0.000 1.148 46 T CB -0.296 68.603 68.868 0.051 0.000 0.863 46 T HN 0.285 nan 8.240 nan 0.000 0.436 47 I N 0.629 121.256 120.570 0.094 0.000 2.208 47 I HA -0.159 4.009 4.170 -0.005 0.000 0.245 47 I C 2.245 178.419 176.117 0.096 0.000 1.097 47 I CA 1.172 62.518 61.300 0.076 0.000 1.363 47 I CB -0.365 37.667 38.000 0.055 0.000 1.051 47 I HN 0.210 nan 8.210 nan 0.000 0.413 48 L N 0.286 121.583 121.223 0.124 0.000 2.046 48 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 48 L C 2.748 179.723 176.870 0.175 0.000 1.077 48 L CA 1.744 56.646 54.840 0.103 0.000 0.747 48 L CB -0.628 41.431 42.059 0.001 0.000 0.896 48 L HN 0.372 nan 8.230 nan 0.000 0.432 49 S N -0.581 115.304 115.700 0.310 0.000 2.474 49 S HA -0.129 4.339 4.470 -0.005 0.000 0.235 49 S C 1.939 176.652 174.600 0.189 0.000 0.997 49 S CA 0.639 59.050 58.200 0.350 0.000 0.949 49 S CB -0.194 63.182 63.200 0.294 0.000 0.766 49 S HN 0.421 nan 8.310 nan 0.000 0.517 50 R N -0.287 120.294 120.500 0.134 0.000 2.123 50 R HA 0.391 4.728 4.340 -0.005 0.000 0.209 50 R C 2.319 178.661 176.300 0.070 0.000 1.078 50 R CA 0.843 56.994 56.100 0.086 0.000 1.028 50 R CB -0.227 30.109 30.300 0.060 0.000 0.939 50 R HN 0.412 nan 8.270 nan 0.000 0.463 51 M N -0.005 119.637 119.600 0.070 0.000 2.509 51 M HA 0.073 4.550 4.480 -0.005 0.000 0.250 51 M C -0.349 175.966 176.300 0.024 0.000 1.132 51 M CA 0.133 55.452 55.300 0.033 0.000 1.080 51 M CB 0.454 33.063 32.600 0.015 0.000 1.408 51 M HN -0.035 nan 8.290 nan 0.000 0.484 52 Y N 2.657 122.919 120.300 -0.063 0.000 2.802 52 Y HA -0.001 4.546 4.550 -0.005 0.000 0.333 52 Y C -1.824 174.024 175.900 -0.086 0.000 1.244 52 Y CA -1.205 56.829 58.100 -0.109 0.000 1.558 52 Y CB 0.004 38.374 38.460 -0.151 0.000 1.233 52 Y HN 0.165 nan 8.280 nan 0.000 0.547 53 P HA -0.332 nan 4.420 nan 0.000 0.209 53 P C 0.317 177.461 177.300 -0.260 0.000 1.080 53 P CA 1.944 64.802 63.100 -0.403 0.000 0.971 53 P CB -0.259 31.139 31.700 -0.504 0.000 0.768 54 C N 1.607 120.733 119.300 -0.291 0.000 2.519 54 C HA 0.009 4.467 4.460 -0.005 0.000 0.402 54 C C 2.136 177.133 174.990 0.011 0.000 1.475 54 C CA -0.459 58.517 59.018 -0.071 0.000 1.504 54 C CB -1.444 26.311 27.740 0.025 0.000 2.454 54 C HN 0.198 nan 8.230 nan 0.000 0.615 55 R N 3.197 123.686 120.500 -0.018 0.000 2.132 55 R HA -0.221 4.116 4.340 -0.005 0.000 0.233 55 R C 2.204 178.479 176.300 -0.042 0.000 1.125 55 R CA 2.586 58.676 56.100 -0.017 0.000 0.914 55 R CB -0.423 29.862 30.300 -0.025 0.000 0.845 55 R HN 0.976 nan 8.270 nan 0.000 0.431 56 E N 0.731 120.875 120.200 -0.093 0.000 2.097 56 E HA -0.247 4.100 4.350 -0.005 0.000 0.196 56 E C 2.075 178.429 176.600 -0.409 0.000 1.000 56 E CA 1.810 58.044 56.400 -0.276 0.000 0.804 56 E CB -0.671 28.888 29.700 -0.236 0.000 0.740 56 E HN 0.381 nan 8.360 nan 0.000 0.454 57 C N 1.388 120.624 119.300 -0.106 0.000 2.413 57 C HA -0.048 4.409 4.460 -0.005 0.000 0.276 57 C C 3.090 178.136 174.990 0.094 0.000 1.248 57 C CA 0.881 59.932 59.018 0.055 0.000 1.742 57 C CB -1.322 26.578 27.740 0.267 0.000 2.017 57 C HN 0.675 nan 8.230 nan 0.000 0.481 58 A N 0.929 123.831 122.820 0.136 0.000 1.877 58 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 58 A C 1.877 179.541 177.584 0.133 0.000 1.186 58 A CA 2.106 54.242 52.037 0.164 0.000 0.620 58 A CB -0.602 18.482 19.000 0.139 0.000 0.822 58 A HN 0.567 nan 8.150 nan 0.000 0.443 59 D N -0.978 119.446 120.400 0.041 0.000 2.144 59 D HA -0.124 4.513 4.640 -0.005 0.000 0.200 59 D C 1.691 178.073 176.300 0.137 0.000 0.978 59 D CA 1.474 55.504 54.000 0.050 0.000 0.833 59 D CB -0.504 40.291 40.800 -0.008 0.000 0.961 59 D HN 0.753 nan 8.370 nan 0.000 0.470 60 H N -0.775 118.362 119.070 0.111 0.000 2.321 60 H HA -0.108 4.445 4.556 -0.005 0.000 0.300 60 H C 1.940 177.342 175.328 0.123 0.000 1.087 60 H CA 0.729 56.840 56.048 0.104 0.000 1.319 60 H CB -0.099 29.730 29.762 0.113 0.000 1.379 60 H HN 0.053 nan 8.280 nan 0.000 0.501 61 F N 2.069 122.094 119.950 0.126 0.000 2.216 61 F HA -0.142 4.382 4.527 -0.005 0.000 0.300 61 F C 2.346 178.186 175.800 0.068 0.000 1.085 61 F CA 1.320 59.352 58.000 0.053 0.000 1.326 61 F CB -0.062 38.905 39.000 -0.055 0.000 1.027 61 F HN -0.105 nan 8.300 nan 0.000 0.497 62 K N 0.170 120.616 120.400 0.077 0.000 2.148 62 K HA -0.187 4.130 4.320 -0.005 0.000 0.204 62 K C 1.862 178.440 176.600 -0.035 0.000 1.050 62 K CA 1.799 58.087 56.287 0.002 0.000 0.942 62 K CB -0.080 32.461 32.500 0.068 0.000 0.724 62 K HN 0.319 nan 8.250 nan 0.000 0.446 63 E N 0.320 120.524 120.200 0.007 0.000 2.112 63 E HA -0.088 4.260 4.350 -0.005 0.000 0.190 63 E C 1.879 178.461 176.600 -0.031 0.000 0.979 63 E CA 0.961 57.365 56.400 0.007 0.000 0.814 63 E CB 0.065 29.793 29.700 0.047 0.000 0.762 63 E HN 0.297 nan 8.360 nan 0.000 0.460 64 I N 0.510 121.036 120.570 -0.074 0.000 2.252 64 I HA -0.224 3.944 4.170 -0.005 0.000 0.245 64 I C 2.207 178.253 176.117 -0.119 0.000 1.102 64 I CA 0.589 61.830 61.300 -0.099 0.000 1.385 64 I CB -0.048 37.873 38.000 -0.131 0.000 1.064 64 I HN 0.148 nan 8.210 nan 0.000 0.414 65 L N 0.637 121.715 121.223 -0.243 0.000 2.201 65 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 65 L C 2.562 179.415 176.870 -0.027 0.000 1.105 65 L CA 1.486 56.247 54.840 -0.132 0.000 0.775 65 L CB -0.587 41.316 42.059 -0.260 0.000 0.913 65 L HN 0.066 nan 8.230 nan 0.000 0.440 66 R N -0.335 120.143 120.500 -0.036 0.000 2.070 66 R HA -0.043 4.294 4.340 -0.005 0.000 0.232 66 R C 2.204 178.510 176.300 0.011 0.000 1.138 66 R CA 1.689 57.784 56.100 -0.008 0.000 0.936 66 R CB -1.411 28.886 30.300 -0.004 0.000 0.839 66 R HN 0.586 nan 8.270 nan 0.000 0.429 67 S N 0.407 116.116 115.700 0.016 0.000 2.603 67 S HA 0.105 4.572 4.470 -0.005 0.000 0.220 67 S C 0.512 175.150 174.600 0.064 0.000 0.967 67 S CA -0.030 58.188 58.200 0.030 0.000 0.920 67 S CB 0.005 63.217 63.200 0.020 0.000 0.773 67 S HN 0.209 nan 8.310 nan 0.000 0.529 68 N N 2.395 121.159 118.700 0.106 0.000 2.687 68 N HA 0.234 4.971 4.740 -0.005 0.000 0.275 68 N C -3.210 172.496 175.510 0.326 0.000 1.789 68 N CA -0.865 52.328 53.050 0.238 0.000 0.806 68 N CB 1.377 40.025 38.487 0.268 0.000 1.256 68 N HN 0.296 nan 8.380 nan 0.000 0.500 69 P HA -0.052 nan 4.420 nan 0.000 0.264 69 P C 0.050 177.161 177.300 -0.314 0.000 1.179 69 P CA 0.071 63.146 63.100 -0.042 0.000 0.763 69 P CB 0.810 32.470 31.700 -0.066 0.000 0.806 70 A N 4.013 126.438 122.820 -0.659 0.000 2.498 70 A HA 0.086 4.403 4.320 -0.005 0.000 0.239 70 A C 0.445 177.463 177.584 -0.944 0.000 1.068 70 A CA 0.121 51.203 52.037 -1.591 0.000 0.766 70 A CB -0.261 18.003 19.000 -1.227 0.000 1.003 70 A HN 0.476 nan 8.150 nan 0.000 0.497 71 Q N 0.671 119.913 119.800 -0.930 0.000 2.348 71 Q HA 0.547 4.884 4.340 -0.005 0.000 0.265 71 Q C -0.167 175.718 176.000 -0.192 0.000 0.998 71 Q CA 0.089 55.689 55.803 -0.338 0.000 0.831 71 Q CB 1.661 30.334 28.738 -0.109 0.000 1.251 71 Q HN 0.816 nan 8.270 nan 0.000 0.456 72 A N 1.627 124.325 122.820 -0.203 0.000 2.643 72 A HA 0.405 4.722 4.320 -0.005 0.000 0.295 72 A C 1.313 178.936 177.584 0.065 0.000 1.065 72 A CA 0.166 52.065 52.037 -0.229 0.000 0.986 72 A CB 0.151 18.859 19.000 -0.486 0.000 1.212 72 A HN 0.717 nan 8.150 nan 0.000 0.516 73 G N 0.273 109.119 108.800 0.078 0.000 2.471 73 G HA2 0.235 4.193 3.960 -0.005 0.000 0.219 73 G HA3 0.235 4.193 3.960 -0.005 0.000 0.219 73 G C 0.691 175.691 174.900 0.167 0.000 1.125 73 G CA 1.277 46.438 45.100 0.102 0.000 0.775 73 G HN 1.382 nan 8.290 nan 0.000 0.548 74 S N -2.987 112.876 115.700 0.272 0.000 2.636 74 S HA 0.292 4.760 4.470 -0.005 0.000 0.266 74 S C 0.449 175.318 174.600 0.449 0.000 1.147 74 S CA -0.022 58.351 58.200 0.287 0.000 0.815 74 S CB 1.253 64.552 63.200 0.165 0.000 1.119 74 S HN -0.065 nan 8.310 nan 0.000 0.470 75 Q N 0.801 120.844 119.800 0.405 0.000 2.030 75 Q HA -0.203 4.134 4.340 -0.005 0.000 0.204 75 Q C 1.393 177.579 176.000 0.311 0.000 0.986 75 Q CA 2.745 58.810 55.803 0.438 0.000 0.843 75 Q CB -0.632 28.271 28.738 0.275 0.000 0.904 75 Q HN 0.832 nan 8.270 nan 0.000 0.420 76 E N 0.739 121.073 120.200 0.224 0.000 2.058 76 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 76 E C 1.899 178.614 176.600 0.193 0.000 0.997 76 E CA 1.626 58.132 56.400 0.176 0.000 0.801 76 E CB -0.221 29.562 29.700 0.138 0.000 0.746 76 E HN 0.515 nan 8.360 nan 0.000 0.450 77 E N -0.485 119.845 120.200 0.217 0.000 2.072 77 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 77 E C 1.773 178.558 176.600 0.309 0.000 0.985 77 E CA 0.778 57.316 56.400 0.231 0.000 0.801 77 E CB -0.135 29.680 29.700 0.191 0.000 0.750 77 E HN 0.234 nan 8.360 nan 0.000 0.452 78 F N 1.339 121.355 119.950 0.109 0.000 2.113 78 F HA -0.134 4.392 4.527 -0.002 0.000 0.297 78 F C 2.313 178.213 175.800 0.168 0.000 1.103 78 F CA 1.580 59.618 58.000 0.063 0.000 1.248 78 F CB -0.698 38.156 39.000 -0.244 0.000 0.999 78 F HN -0.035 nan 8.300 nan 0.000 0.475 79 S N 0.444 116.162 115.700 0.030 0.000 2.353 79 S HA -0.251 4.216 4.470 -0.005 0.000 0.222 79 S C 1.917 176.511 174.600 -0.010 0.000 1.035 79 S CA 1.448 59.620 58.200 -0.048 0.000 1.025 79 S CB -0.514 62.731 63.200 0.075 0.000 0.902 79 S HN 0.431 nan 8.310 nan 0.000 0.440 80 Q N -0.143 119.700 119.800 0.072 0.000 2.061 80 Q HA -0.155 4.182 4.340 -0.005 0.000 0.204 80 Q C 1.877 177.904 176.000 0.044 0.000 0.984 80 Q CA 1.502 57.320 55.803 0.026 0.000 0.846 80 Q CB -0.600 28.229 28.738 0.151 0.000 0.902 80 Q HN 0.783 nan 8.270 nan 0.000 0.421 81 W N 1.200 122.537 121.300 0.061 0.000 2.335 81 W HA -0.232 4.428 4.660 -0.000 0.000 0.311 81 W C 1.988 178.538 176.519 0.051 0.000 1.213 81 W CA 1.430 58.850 57.345 0.125 0.000 1.274 81 W CB -0.541 29.005 29.460 0.144 0.000 1.148 81 W HN 0.196 nan 8.180 nan 0.000 0.498 82 L N 0.816 121.976 121.223 -0.106 0.000 2.083 82 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 82 L C 2.587 179.326 176.870 -0.218 0.000 1.083 82 L CA 2.411 57.037 54.840 -0.357 0.000 0.752 82 L CB -1.547 40.296 42.059 -0.360 0.000 0.899 82 L HN 0.328 nan 8.230 nan 0.000 0.433 83 c N -0.729 117.774 118.600 -0.160 0.000 2.429 83 c HA -0.183 4.384 4.570 -0.005 0.000 0.277 83 c C 2.837 176.785 174.090 -0.236 0.000 1.262 83 c CA 0.898 57.124 56.329 -0.172 0.000 1.733 83 c CB -1.075 41.300 42.510 -0.225 0.000 2.010 83 c HN 0.663 nan 8.230 nan 0.000 0.483 84 H N -0.335 118.671 119.070 -0.107 0.000 2.357 84 H HA -0.034 4.519 4.556 -0.005 0.000 0.301 84 H C 2.429 177.646 175.328 -0.185 0.000 1.082 84 H CA 1.861 57.837 56.048 -0.119 0.000 1.342 84 H CB -0.853 28.854 29.762 -0.091 0.000 1.389 84 H HN 0.393 nan 8.280 nan 0.000 0.511 85 V N 0.721 120.479 119.914 -0.259 0.000 2.594 85 V HA -0.246 3.872 4.120 -0.005 0.000 0.253 85 V C 2.293 178.360 176.094 -0.045 0.000 1.069 85 V CA 1.889 64.032 62.300 -0.262 0.000 1.082 85 V CB -0.669 30.774 31.823 -0.634 0.000 0.680 85 V HN 0.566 nan 8.190 nan 0.000 0.469 86 H N -0.475 118.434 119.070 -0.269 0.000 2.415 86 H HA -0.057 4.497 4.556 -0.004 0.000 0.297 86 H C 2.291 177.423 175.328 -0.326 0.000 1.048 86 H CA 0.846 56.584 56.048 -0.516 0.000 1.365 86 H CB 0.391 29.658 29.762 -0.825 0.000 1.421 86 H HN 0.358 nan 8.280 nan 0.000 0.533 87 N N -0.049 118.577 118.700 -0.123 0.000 2.188 87 N HA -0.108 4.629 4.740 -0.005 0.000 0.184 87 N C 1.726 177.213 175.510 -0.038 0.000 1.018 87 N CA 1.467 54.455 53.050 -0.104 0.000 0.858 87 N CB -0.446 38.028 38.487 -0.021 0.000 0.989 87 N HN 0.344 nan 8.380 nan 0.000 0.426 88 T N 0.713 115.264 114.554 -0.006 0.000 2.759 88 T HA -0.050 4.297 4.350 -0.005 0.000 0.269 88 T C 2.115 176.833 174.700 0.031 0.000 1.042 88 T CA 0.799 62.905 62.100 0.010 0.000 1.140 88 T CB -0.127 68.747 68.868 0.010 0.000 0.864 88 T HN 0.001 nan 8.240 nan 0.000 0.455 89 V N 2.103 122.059 119.914 0.070 0.000 2.407 89 V HA -0.099 4.018 4.120 -0.005 0.000 0.245 89 V C 2.420 178.562 176.094 0.078 0.000 1.041 89 V CA 1.204 63.579 62.300 0.125 0.000 1.040 89 V CB -0.555 31.424 31.823 0.260 0.000 0.671 89 V HN 0.398 nan 8.190 nan 0.000 0.455 90 N N 0.408 119.119 118.700 0.019 0.000 2.069 90 N HA -0.181 4.556 4.740 -0.005 0.000 0.191 90 N C 1.955 177.461 175.510 -0.007 0.000 1.031 90 N CA 1.501 54.537 53.050 -0.023 0.000 0.852 90 N CB -0.410 38.004 38.487 -0.121 0.000 1.018 90 N HN 0.403 nan 8.380 nan 0.000 0.423 91 R N 0.727 121.218 120.500 -0.014 0.000 2.097 91 R HA -0.129 4.208 4.340 -0.005 0.000 0.236 91 R C 2.323 178.621 176.300 -0.003 0.000 1.135 91 R CA 1.994 58.088 56.100 -0.010 0.000 0.934 91 R CB -0.413 29.880 30.300 -0.012 0.000 0.846 91 R HN 0.388 nan 8.270 nan 0.000 0.431 92 S N 0.187 115.885 115.700 -0.002 0.000 2.465 92 S HA -0.104 4.363 4.470 -0.005 0.000 0.241 92 S C 1.730 176.334 174.600 0.006 0.000 1.000 92 S CA 0.987 59.179 58.200 -0.014 0.000 0.964 92 S CB -0.204 62.969 63.200 -0.045 0.000 0.763 92 S HN 0.347 nan 8.310 nan 0.000 0.512 93 L N 0.513 121.753 121.223 0.028 0.000 2.607 93 L HA 0.345 4.683 4.340 -0.005 0.000 0.228 93 L C 1.748 178.637 176.870 0.031 0.000 1.123 93 L CA 0.290 55.157 54.840 0.045 0.000 0.890 93 L CB -0.428 41.676 42.059 0.075 0.000 1.103 93 L HN 0.579 nan 8.230 nan 0.000 0.468 94 G N 0.818 109.627 108.800 0.016 0.000 2.143 94 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.248 94 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.248 94 G C 0.250 175.154 174.900 0.005 0.000 0.991 94 G CA 0.122 45.227 45.100 0.009 0.000 0.689 94 G HN 0.358 nan 8.290 nan 0.000 0.522 95 K N -0.505 119.896 120.400 0.002 0.000 2.109 95 K HA 0.660 4.977 4.320 -0.005 0.000 0.243 95 K C 0.982 177.568 176.600 -0.024 0.000 1.006 95 K CA -0.882 55.400 56.287 -0.007 0.000 0.917 95 K CB 1.073 33.567 32.500 -0.009 0.000 1.081 95 K HN 0.151 nan 8.250 nan 0.000 0.468 96 L N 1.521 122.727 121.223 -0.028 0.000 2.461 96 L HA 0.082 4.419 4.340 -0.005 0.000 0.272 96 L C -0.040 176.802 176.870 -0.047 0.000 1.197 96 L CA -0.501 54.318 54.840 -0.035 0.000 0.836 96 L CB 0.499 42.538 42.059 -0.033 0.000 1.105 96 L HN 0.252 nan 8.230 nan 0.000 0.477 97 V N 3.103 122.991 119.914 -0.043 0.000 2.546 97 V HA 0.142 4.259 4.120 -0.005 0.000 0.284 97 V C -0.186 175.895 176.094 -0.021 0.000 1.050 97 V CA -0.284 61.994 62.300 -0.037 0.000 0.981 97 V CB 1.337 33.141 31.823 -0.031 0.000 0.990 97 V HN 0.397 nan 8.190 nan 0.000 0.474 98 F N 7.833 127.671 119.950 -0.187 0.000 2.405 98 F HA 0.513 5.038 4.527 -0.004 0.000 0.355 98 F C -1.847 173.865 175.800 -0.148 0.000 1.121 98 F CA -2.574 55.309 58.000 -0.195 0.000 1.112 98 F CB 1.348 40.178 39.000 -0.283 0.000 1.126 98 F HN 0.347 nan 8.300 nan 0.000 0.481 99 P HA -0.010 nan 4.420 nan 0.000 0.270 99 P C -0.088 177.059 177.300 -0.255 0.000 1.242 99 P CA -0.006 62.912 63.100 -0.304 0.000 0.768 99 P CB 0.653 32.153 31.700 -0.334 0.000 0.820 100 c N 3.775 122.366 118.600 -0.014 0.000 2.379 100 c HA 0.054 4.621 4.570 -0.005 0.000 0.376 100 c C 1.644 175.746 174.090 0.020 0.000 1.323 100 c CA 0.137 56.486 56.329 0.034 0.000 1.575 100 c CB -1.979 40.438 42.510 -0.154 0.000 1.661 100 c HN 0.552 nan 8.230 nan 0.000 0.594 101 E N -0.138 120.046 120.200 -0.026 0.000 2.485 101 E HA 0.029 4.376 4.350 -0.005 0.000 0.213 101 E C 1.882 178.471 176.600 -0.017 0.000 0.923 101 E CA -0.050 56.344 56.400 -0.010 0.000 1.054 101 E CB -0.209 29.471 29.700 -0.033 0.000 1.077 101 E HN 0.595 nan 8.360 nan 0.000 0.509 102 R N 2.157 122.609 120.500 -0.080 0.000 2.335 102 R HA 0.029 4.366 4.340 -0.005 0.000 0.223 102 R C 1.770 178.200 176.300 0.217 0.000 0.940 102 R CA 0.309 56.351 56.100 -0.098 0.000 1.086 102 R CB -0.126 29.868 30.300 -0.511 0.000 1.073 102 R HN 0.054 nan 8.270 nan 0.000 0.504 103 V N -1.543 118.551 119.914 0.299 0.000 2.295 103 V HA -0.169 3.948 4.120 -0.005 0.000 0.246 103 V C 1.090 177.287 176.094 0.172 0.000 1.049 103 V CA 1.717 64.179 62.300 0.269 0.000 1.024 103 V CB -0.400 31.547 31.823 0.208 0.000 0.648 103 V HN 0.174 nan 8.190 nan 0.000 0.447 104 D N 0.890 121.371 120.400 0.136 0.000 2.379 104 D HA 0.176 4.813 4.640 -0.005 0.000 0.243 104 D C 1.659 177.986 176.300 0.044 0.000 1.088 104 D CA 1.192 55.260 54.000 0.113 0.000 0.925 104 D CB 0.495 41.351 40.800 0.093 0.000 0.888 104 D HN 0.679 nan 8.370 nan 0.000 0.529 105 A N 0.663 123.477 122.820 -0.010 0.000 1.963 105 A HA 0.022 4.340 4.320 -0.005 0.000 0.211 105 A C 2.131 179.592 177.584 -0.206 0.000 1.380 105 A CA 0.213 52.205 52.037 -0.075 0.000 0.690 105 A CB -0.075 18.885 19.000 -0.067 0.000 1.060 105 A HN 0.034 nan 8.150 nan 0.000 0.498 106 R N -1.037 119.205 120.500 -0.429 0.000 2.237 106 R HA -0.036 4.301 4.340 -0.005 0.000 0.219 106 R C -0.245 175.397 176.300 -1.097 0.000 1.080 106 R CA 0.646 56.191 56.100 -0.924 0.000 0.995 106 R CB -0.324 29.118 30.300 -1.430 0.000 0.875 106 R HN 0.669 nan 8.270 nan 0.000 0.462 107 W N 0.000 121.295 121.300 -0.008 0.000 2.388 107 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 107 W CA 0.000 57.350 57.345 0.009 0.000 1.226 107 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 107 W HN 0.000 nan 8.180 nan 0.000 0.535