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 3nja_1_A DATA FIRST_RESID 14 DATA SEQUENCE GIGSWVLHXE SGRLEWSQAV HDIFGTDSAT FDATEDAYFQ RVHPDDRARV DATA SEQUENCE RRELDRHVLG DRPFDVEYRI VRPDGQVREL LERNHIQRQA SGQVDHLWGT DATA SEQUENCE VIDXTE 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.897 174.900 -0.005 0.000 0.946 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 15 I N 2.317 122.886 120.570 -0.001 0.000 2.325 15 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 15 I C 0.870 176.993 176.117 0.009 0.000 1.019 15 I CA -0.420 60.882 61.300 0.002 0.000 1.302 15 I CB 1.237 39.236 38.000 -0.001 0.000 1.401 15 I HN 0.496 nan 8.210 nan 0.000 0.485 16 G N 3.803 112.614 108.800 0.018 0.000 2.348 16 G HA2 0.372 4.332 3.960 -0.000 0.000 0.312 16 G HA3 0.372 4.332 3.960 -0.000 0.000 0.312 16 G C -0.496 174.442 174.900 0.064 0.000 1.126 16 G CA -0.288 44.825 45.100 0.021 0.000 0.865 16 G HN 0.547 nan 8.290 nan 0.000 0.474 17 S N 2.252 117.979 115.700 0.046 0.000 2.578 17 S HA 0.798 5.267 4.470 -0.000 0.000 0.283 17 S C -0.554 174.124 174.600 0.130 0.000 1.195 17 S CA -0.789 57.415 58.200 0.006 0.000 1.050 17 S CB 0.517 63.704 63.200 -0.021 0.000 1.012 17 S HN 0.722 nan 8.310 nan 0.000 0.511 18 W N 2.072 123.374 121.300 0.004 0.000 3.213 18 W HA 0.677 5.337 4.660 -0.000 0.000 0.318 18 W C -2.606 173.958 176.519 0.073 0.000 1.248 18 W CA -0.998 56.400 57.345 0.087 0.000 1.187 18 W CB 0.655 30.156 29.460 0.070 0.000 1.403 18 W HN 0.407 nan 8.180 nan 0.000 0.556 19 V N 3.734 123.899 119.914 0.418 0.000 2.569 19 V HA 0.288 4.408 4.120 -0.000 0.000 0.301 19 V C -0.747 175.553 176.094 0.343 0.000 1.044 19 V CA -0.605 61.839 62.300 0.240 0.000 0.874 19 V CB 1.556 33.435 31.823 0.092 0.000 1.002 19 V HN 0.468 nan 8.190 nan 0.000 0.424 20 L N 5.026 126.479 121.223 0.384 0.000 2.275 20 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 20 L C 0.060 177.044 176.870 0.189 0.000 1.046 20 L CA 0.358 55.347 54.840 0.248 0.000 0.805 20 L CB 0.923 43.117 42.059 0.226 0.000 1.193 20 L HN 0.810 nan 8.230 nan 0.000 0.426 24 S N -0.992 114.757 115.700 0.081 0.000 2.506 24 S HA 0.337 4.806 4.470 -0.000 0.000 0.219 24 S C 1.592 176.257 174.600 0.108 0.000 1.031 24 S CA 1.051 59.360 58.200 0.182 0.000 0.911 24 S CB 1.204 64.595 63.200 0.317 0.000 0.812 24 S HN 0.621 nan 8.310 nan 0.000 0.497 25 G N 1.725 110.581 108.800 0.092 0.000 2.162 25 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 25 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 25 G C 0.120 175.046 174.900 0.044 0.000 0.976 25 G CA 0.293 45.427 45.100 0.058 0.000 0.655 25 G HN 0.749 nan 8.290 nan 0.000 0.533 26 R N -0.325 120.228 120.500 0.089 0.000 2.570 26 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 26 R C -0.347 175.957 176.300 0.006 0.000 1.039 26 R CA -0.176 55.937 56.100 0.021 0.000 1.065 26 R CB 0.209 30.520 30.300 0.020 0.000 0.964 26 R HN 0.299 nan 8.270 nan 0.000 0.428 27 L N 2.874 124.040 121.223 -0.095 0.000 2.386 27 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 27 L C -1.161 175.619 176.870 -0.149 0.000 0.993 27 L CA -0.208 54.549 54.840 -0.139 0.000 0.819 27 L CB 2.168 44.019 42.059 -0.345 0.000 1.294 27 L HN 0.686 nan 8.230 nan 0.000 0.414 28 E N 3.582 123.796 120.200 0.023 0.000 2.187 28 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 28 E C -1.835 175.003 176.600 0.396 0.000 0.896 28 E CA -0.481 55.997 56.400 0.130 0.000 0.766 28 E CB 1.588 31.370 29.700 0.136 0.000 1.142 28 E HN 0.387 nan 8.360 nan 0.000 0.408 29 W N 1.595 122.952 121.300 0.095 0.000 2.715 29 W HA 0.241 4.901 4.660 -0.000 0.000 0.331 29 W C 0.229 176.829 176.519 0.135 0.000 1.031 29 W CA -1.124 56.260 57.345 0.065 0.000 1.237 29 W CB 1.724 31.089 29.460 -0.159 0.000 1.378 29 W HN 0.309 nan 8.180 nan 0.000 0.454 30 S N 1.771 117.634 115.700 0.273 0.000 2.561 30 S HA -0.171 4.299 4.470 -0.000 0.000 0.294 30 S C 1.460 176.206 174.600 0.243 0.000 1.294 30 S CA 0.411 58.722 58.200 0.185 0.000 1.055 30 S CB 0.890 64.146 63.200 0.095 0.000 0.819 30 S HN 0.543 nan 8.310 nan 0.000 0.503 31 Q N 4.490 124.425 119.800 0.224 0.000 2.197 31 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 31 Q C 2.014 178.114 176.000 0.167 0.000 0.984 31 Q CA 2.446 58.388 55.803 0.232 0.000 0.869 31 Q CB -0.737 28.077 28.738 0.126 0.000 0.906 31 Q HN 0.836 nan 8.270 nan 0.000 0.426 32 A N -0.553 122.323 122.820 0.093 0.000 1.908 32 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 32 A C 2.240 179.824 177.584 -0.000 0.000 1.181 32 A CA 1.789 53.850 52.037 0.041 0.000 0.627 32 A CB -0.860 18.153 19.000 0.022 0.000 0.818 32 A HN 0.292 nan 8.150 nan 0.000 0.445 33 V N -0.543 119.324 119.914 -0.077 0.000 2.343 33 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 33 V C 2.305 178.243 176.094 -0.260 0.000 1.051 33 V CA 2.433 64.540 62.300 -0.322 0.000 1.036 33 V CB -1.323 29.975 31.823 -0.876 0.000 0.654 33 V HN 0.719 nan 8.190 nan 0.000 0.451 34 H N 0.431 119.478 119.070 -0.039 0.000 2.319 34 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 34 H C 2.287 177.641 175.328 0.045 0.000 1.092 34 H CA 1.930 58.014 56.048 0.060 0.000 1.302 34 H CB -0.271 29.568 29.762 0.128 0.000 1.373 34 H HN 0.409 nan 8.280 nan 0.000 0.497 35 D N 0.334 120.823 120.400 0.149 0.000 2.133 35 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 35 D C 2.195 178.515 176.300 0.033 0.000 0.997 35 D CA 1.165 55.210 54.000 0.076 0.000 0.840 35 D CB -0.289 40.541 40.800 0.049 0.000 0.947 35 D HN 0.421 nan 8.370 nan 0.000 0.452 36 I N -0.479 120.099 120.570 0.014 0.000 2.252 36 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 36 I C 1.972 178.021 176.117 -0.113 0.000 1.102 36 I CA 0.831 62.094 61.300 -0.061 0.000 1.385 36 I CB -0.154 37.791 38.000 -0.091 0.000 1.064 36 I HN -0.108 nan 8.210 nan 0.000 0.414 37 F N 0.467 120.304 119.950 -0.189 0.000 2.615 37 F HA 0.145 4.671 4.527 -0.000 0.000 0.297 37 F C 1.833 177.571 175.800 -0.104 0.000 1.124 37 F CA 0.745 58.647 58.000 -0.163 0.000 1.451 37 F CB 0.098 38.969 39.000 -0.215 0.000 1.103 37 F HN 0.202 nan 8.300 nan 0.000 0.569 38 G N 1.014 109.864 108.800 0.084 0.000 2.136 38 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 38 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 38 G C 0.233 175.162 174.900 0.048 0.000 0.989 38 G CA 0.313 45.442 45.100 0.048 0.000 0.682 38 G HN 0.384 nan 8.290 nan 0.000 0.522 39 T N -1.543 113.049 114.554 0.064 0.000 2.862 39 T HA 0.561 4.911 4.350 -0.000 0.000 0.276 39 T C -0.169 174.613 174.700 0.136 0.000 0.974 39 T CA 0.031 62.129 62.100 -0.003 0.000 0.966 39 T CB 2.097 70.764 68.868 -0.335 0.000 1.072 39 T HN 0.621 nan 8.240 nan 0.000 0.538 40 D N -0.966 119.516 120.400 0.137 0.000 2.425 40 D HA 0.419 5.059 4.640 -0.000 0.000 0.240 40 D C 0.921 177.170 176.300 -0.086 0.000 1.080 40 D CA -0.703 53.327 54.000 0.049 0.000 0.836 40 D CB 1.382 42.220 40.800 0.064 0.000 1.125 40 D HN 0.238 nan 8.370 nan 0.000 0.525 41 S N 2.796 118.276 115.700 -0.367 0.000 2.380 41 S HA -0.291 4.179 4.470 -0.000 0.000 0.229 41 S C 2.057 176.542 174.600 -0.191 0.000 1.050 41 S CA 1.635 59.490 58.200 -0.575 0.000 1.100 41 S CB -0.538 62.474 63.200 -0.313 0.000 0.984 41 S HN 0.772 nan 8.310 nan 0.000 0.434 42 A N -0.190 122.580 122.820 -0.083 0.000 2.121 42 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 42 A C 2.078 179.663 177.584 0.002 0.000 1.154 42 A CA 1.790 53.812 52.037 -0.027 0.000 0.679 42 A CB -0.407 18.585 19.000 -0.014 0.000 0.795 42 A HN 0.505 nan 8.150 nan 0.000 0.458 43 T N -2.511 112.063 114.554 0.033 0.000 3.057 43 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 43 T C 0.118 174.871 174.700 0.087 0.000 0.965 43 T CA -0.393 61.740 62.100 0.055 0.000 0.978 43 T CB -0.048 68.860 68.868 0.068 0.000 1.169 43 T HN 0.304 nan 8.240 nan 0.000 0.489 44 F N 4.372 124.333 119.950 0.018 0.000 2.506 44 F HA 0.347 4.873 4.527 -0.000 0.000 0.369 44 F C 0.050 175.865 175.800 0.024 0.000 1.114 44 F CA -1.383 56.649 58.000 0.053 0.000 1.121 44 F CB 0.116 39.208 39.000 0.153 0.000 1.104 44 F HN -0.043 nan 8.300 nan 0.000 0.564 45 D N 5.799 125.835 120.400 -0.607 0.000 2.325 45 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 45 D C -0.668 175.132 176.300 -0.834 0.000 1.196 45 D CA -0.202 53.487 54.000 -0.518 0.000 0.866 45 D CB 0.973 41.575 40.800 -0.331 0.000 1.101 45 D HN 0.651 nan 8.370 nan 0.000 0.476 46 A N 3.811 126.274 122.820 -0.594 0.000 2.276 46 A HA 0.632 4.952 4.320 -0.000 0.000 0.300 46 A C -0.047 177.252 177.584 -0.476 0.000 1.235 46 A CA -0.372 51.256 52.037 -0.681 0.000 0.867 46 A CB 0.481 18.946 19.000 -0.891 0.000 1.137 46 A HN 0.612 nan 8.150 nan 0.000 0.527 47 T N 0.277 114.599 114.554 -0.388 0.000 2.841 47 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 47 T C 0.862 175.493 174.700 -0.114 0.000 1.166 47 T CA -0.416 61.560 62.100 -0.206 0.000 1.007 47 T CB 1.622 70.409 68.868 -0.134 0.000 1.253 47 T HN 0.662 nan 8.240 nan 0.000 0.511 48 E N 0.299 120.491 120.200 -0.013 0.000 2.051 48 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 48 E C 0.980 177.750 176.600 0.283 0.000 0.991 48 E CA 1.626 58.091 56.400 0.108 0.000 0.799 48 E CB -0.030 29.767 29.700 0.162 0.000 0.748 48 E HN 0.575 nan 8.360 nan 0.000 0.449 49 D N 0.352 120.877 120.400 0.209 0.000 2.123 49 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 49 D C 1.816 178.225 176.300 0.182 0.000 0.992 49 D CA 1.393 55.525 54.000 0.219 0.000 0.833 49 D CB -0.418 40.441 40.800 0.098 0.000 0.954 49 D HN 0.312 nan 8.370 nan 0.000 0.455 50 A N 0.453 123.322 122.820 0.082 0.000 1.877 50 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 50 A C 2.204 179.891 177.584 0.171 0.000 1.186 50 A CA 1.474 53.557 52.037 0.076 0.000 0.620 50 A CB -1.194 17.746 19.000 -0.098 0.000 0.822 50 A HN 0.357 nan 8.150 nan 0.000 0.443 51 Y N -0.356 119.939 120.300 -0.009 0.000 2.102 51 Y HA -0.276 4.274 4.550 -0.000 0.000 0.280 51 Y C 1.740 177.674 175.900 0.055 0.000 1.178 51 Y CA 2.038 60.128 58.100 -0.017 0.000 1.146 51 Y CB -0.663 37.679 38.460 -0.197 0.000 0.968 51 Y HN 0.235 nan 8.280 nan 0.000 0.504 52 F N 0.918 120.773 119.950 -0.158 0.000 2.546 52 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 52 F C 2.200 177.917 175.800 -0.138 0.000 1.120 52 F CA 1.380 59.231 58.000 -0.250 0.000 1.456 52 F CB -0.361 38.614 39.000 -0.041 0.000 1.088 52 F HN 0.266 nan 8.300 nan 0.000 0.572 53 Q N -0.867 118.992 119.800 0.098 0.000 2.302 53 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 53 Q C 2.069 178.104 176.000 0.058 0.000 0.936 53 Q CA 0.345 56.197 55.803 0.083 0.000 0.886 53 Q CB 0.046 28.846 28.738 0.104 0.000 0.986 53 Q HN 0.177 nan 8.270 nan 0.000 0.487 54 R N 0.351 120.894 120.500 0.072 0.000 2.189 54 R HA 0.060 4.400 4.340 -0.000 0.000 0.218 54 R C 0.392 176.691 176.300 -0.001 0.000 1.074 54 R CA 0.270 56.432 56.100 0.104 0.000 0.991 54 R CB -0.252 30.270 30.300 0.369 0.000 0.883 54 R HN 0.073 nan 8.270 nan 0.000 0.457 55 V N 2.904 122.764 119.914 -0.090 0.000 2.572 55 V HA -0.043 4.077 4.120 -0.000 0.000 0.291 55 V C 0.931 177.031 176.094 0.010 0.000 1.039 55 V CA -0.443 61.806 62.300 -0.084 0.000 1.055 55 V CB 0.599 32.351 31.823 -0.118 0.000 0.969 55 V HN 0.301 nan 8.190 nan 0.000 0.482 56 H N 7.908 126.949 119.070 -0.048 0.000 3.115 56 H HA -0.012 4.544 4.556 -0.000 0.000 0.324 56 H C -1.717 173.611 175.328 -0.000 0.000 1.007 56 H CA -0.875 55.158 56.048 -0.025 0.000 1.385 56 H CB 1.482 31.225 29.762 -0.032 0.000 1.351 56 H HN 0.399 nan 8.280 nan 0.000 0.592 57 P HA -0.114 nan 4.420 nan 0.000 0.218 57 P C 0.792 178.150 177.300 0.096 0.000 1.148 57 P CA 1.198 64.250 63.100 -0.079 0.000 0.822 57 P CB 0.338 31.921 31.700 -0.195 0.000 0.784 58 D N -1.233 119.375 120.400 0.347 0.000 2.350 58 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 58 D C 1.019 177.420 176.300 0.169 0.000 0.968 58 D CA 1.037 55.194 54.000 0.261 0.000 0.894 58 D CB -0.377 40.576 40.800 0.255 0.000 0.909 58 D HN 0.183 nan 8.370 nan 0.000 0.520 59 D N -1.003 119.515 120.400 0.198 0.000 2.454 59 D HA 0.097 4.736 4.640 -0.000 0.000 0.219 59 D C 1.855 178.233 176.300 0.130 0.000 1.081 59 D CA -0.078 53.997 54.000 0.125 0.000 0.867 59 D CB 0.184 41.046 40.800 0.104 0.000 1.054 59 D HN -0.006 nan 8.370 nan 0.000 0.500 60 R N 0.916 121.495 120.500 0.132 0.000 2.113 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.244 60 R C 2.005 178.371 176.300 0.110 0.000 1.142 60 R CA 1.822 58.013 56.100 0.152 0.000 0.953 60 R CB -0.072 30.281 30.300 0.089 0.000 0.860 60 R HN 0.114 nan 8.270 nan 0.000 0.438 61 A N 0.271 123.128 122.820 0.061 0.000 1.929 61 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 61 A C 2.078 179.698 177.584 0.060 0.000 1.176 61 A CA 1.215 53.271 52.037 0.031 0.000 0.628 61 A CB -0.421 18.591 19.000 0.019 0.000 0.816 61 A HN 0.299 nan 8.150 nan 0.000 0.444 62 R N -0.275 120.272 120.500 0.079 0.000 2.092 62 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 62 R C 1.765 178.139 176.300 0.123 0.000 1.119 62 R CA 1.671 57.823 56.100 0.086 0.000 0.970 62 R CB -0.322 30.023 30.300 0.075 0.000 0.864 62 R HN 0.279 nan 8.270 nan 0.000 0.440 63 V N 0.898 120.911 119.914 0.165 0.000 2.427 63 V HA -0.172 3.947 4.120 -0.000 0.000 0.248 63 V C 2.405 178.665 176.094 0.275 0.000 1.051 63 V CA 1.762 64.199 62.300 0.229 0.000 1.048 63 V CB -0.505 31.495 31.823 0.294 0.000 0.666 63 V HN 0.359 nan 8.190 nan 0.000 0.456 64 R N -0.318 120.327 120.500 0.242 0.000 2.075 64 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 64 R C 2.562 178.939 176.300 0.129 0.000 1.126 64 R CA 1.393 57.595 56.100 0.170 0.000 0.963 64 R CB -0.241 30.043 30.300 -0.028 0.000 0.858 64 R HN 0.457 nan 8.270 nan 0.000 0.435 65 R N 0.239 120.800 120.500 0.101 0.000 2.115 65 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 65 R C 2.025 178.395 176.300 0.117 0.000 1.111 65 R CA 1.199 57.350 56.100 0.086 0.000 0.976 65 R CB -0.035 30.302 30.300 0.062 0.000 0.870 65 R HN 0.355 nan 8.270 nan 0.000 0.445 66 E N 0.386 120.677 120.200 0.152 0.000 2.046 66 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 66 E C 1.861 178.624 176.600 0.272 0.000 0.982 66 E CA 0.728 57.257 56.400 0.215 0.000 0.800 66 E CB 0.009 29.830 29.700 0.202 0.000 0.756 66 E HN 0.056 nan 8.360 nan 0.000 0.449 67 L N 1.869 123.223 121.223 0.218 0.000 1.971 67 L HA -0.239 4.100 4.340 -0.000 0.000 0.215 67 L C 1.923 178.907 176.870 0.189 0.000 1.072 67 L CA 1.867 56.831 54.840 0.207 0.000 0.758 67 L CB -0.881 41.306 42.059 0.213 0.000 0.889 67 L HN 0.063 nan 8.230 nan 0.000 0.433 68 D N -1.108 119.382 120.400 0.149 0.000 2.123 68 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 68 D C 2.411 178.766 176.300 0.092 0.000 0.992 68 D CA 1.076 55.140 54.000 0.107 0.000 0.833 68 D CB -0.075 40.772 40.800 0.077 0.000 0.954 68 D HN 0.155 nan 8.370 nan 0.000 0.455 69 R N -0.617 119.933 120.500 0.083 0.000 2.091 69 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 69 R C 2.068 178.350 176.300 -0.029 0.000 1.136 69 R CA 1.445 57.549 56.100 0.006 0.000 0.959 69 R CB -0.149 30.127 30.300 -0.041 0.000 0.856 69 R HN 0.331 nan 8.270 nan 0.000 0.437 70 H N -1.832 117.277 119.070 0.065 0.000 2.470 70 H HA 0.043 4.599 4.556 -0.000 0.000 0.289 70 H C 1.602 176.965 175.328 0.059 0.000 1.033 70 H CA 1.278 57.364 56.048 0.063 0.000 1.331 70 H CB 0.564 30.366 29.762 0.068 0.000 1.414 70 H HN -0.003 nan 8.280 nan 0.000 0.545 71 V N -0.294 119.723 119.914 0.173 0.000 2.949 71 V HA -0.030 4.090 4.120 -0.000 0.000 0.245 71 V C 1.348 177.490 176.094 0.081 0.000 1.086 71 V CA 0.742 63.114 62.300 0.121 0.000 1.097 71 V CB 0.421 32.316 31.823 0.120 0.000 0.762 71 V HN 0.335 nan 8.190 nan 0.000 0.470 72 L N -0.583 120.683 121.223 0.071 0.000 2.672 72 L HA 0.433 4.773 4.340 -0.000 0.000 0.236 72 L C 1.316 178.211 176.870 0.043 0.000 1.092 72 L CA 0.972 55.843 54.840 0.051 0.000 0.887 72 L CB -0.476 41.611 42.059 0.047 0.000 1.168 72 L HN 0.396 nan 8.230 nan 0.000 0.502 73 G N -0.787 108.036 108.800 0.039 0.000 2.543 73 G HA2 0.114 4.074 3.960 -0.000 0.000 0.290 73 G HA3 0.114 4.074 3.960 -0.000 0.000 0.290 73 G C -0.782 174.141 174.900 0.037 0.000 1.310 73 G CA -0.274 44.843 45.100 0.028 0.000 1.025 73 G HN 0.070 nan 8.290 nan 0.000 0.502 74 D N 0.141 120.566 120.400 0.042 0.000 2.382 74 D HA 0.092 4.732 4.640 -0.000 0.000 0.259 74 D C 0.115 176.452 176.300 0.061 0.000 1.224 74 D CA 0.014 54.054 54.000 0.067 0.000 0.894 74 D CB 0.352 41.194 40.800 0.071 0.000 1.127 74 D HN 0.041 nan 8.370 nan 0.000 0.487 75 R N 5.404 125.959 120.500 0.093 0.000 2.575 75 R HA 0.322 4.662 4.340 -0.000 0.000 0.281 75 R C -2.202 174.212 176.300 0.191 0.000 1.272 75 R CA -1.795 54.370 56.100 0.108 0.000 1.417 75 R CB 0.535 30.891 30.300 0.093 0.000 1.121 75 R HN 0.359 nan 8.270 nan 0.000 0.583 76 P HA 0.089 nan 4.420 nan 0.000 0.272 76 P C -0.453 176.991 177.300 0.240 0.000 1.243 76 P CA 0.129 63.292 63.100 0.106 0.000 0.803 76 P CB 0.340 32.088 31.700 0.081 0.000 0.974 77 F N -3.925 115.945 119.950 -0.134 0.000 2.890 77 F HA 0.418 4.945 4.527 -0.000 0.000 0.326 77 F C -2.049 173.681 175.800 -0.116 0.000 1.143 77 F CA -1.116 56.827 58.000 -0.095 0.000 0.906 77 F CB 0.617 39.579 39.000 -0.062 0.000 1.303 77 F HN 0.055 nan 8.300 nan 0.000 0.447 78 D N 1.751 122.192 120.400 0.068 0.000 2.248 78 D HA 0.658 5.298 4.640 -0.000 0.000 0.246 78 D C -1.058 175.316 176.300 0.123 0.000 1.027 78 D CA -0.368 53.616 54.000 -0.026 0.000 0.853 78 D CB 2.829 43.617 40.800 -0.020 0.000 1.243 78 D HN 0.520 nan 8.370 nan 0.000 0.462 79 V N 1.476 121.437 119.914 0.077 0.000 2.577 79 V HA 0.284 4.403 4.120 -0.000 0.000 0.303 79 V C -0.107 176.074 176.094 0.144 0.000 1.042 79 V CA -0.885 61.519 62.300 0.173 0.000 0.872 79 V CB 2.099 34.074 31.823 0.254 0.000 0.998 79 V HN 0.367 nan 8.190 nan 0.000 0.423 80 E N 4.106 124.370 120.200 0.108 0.000 2.204 80 E HA 0.725 5.075 4.350 -0.000 0.000 0.276 80 E C -1.503 175.171 176.600 0.123 0.000 0.974 80 E CA -0.550 55.849 56.400 -0.001 0.000 0.815 80 E CB 2.151 31.836 29.700 -0.025 0.000 1.119 80 E HN 0.762 nan 8.360 nan 0.000 0.393 81 Y N -1.440 118.858 120.300 -0.002 0.000 2.641 81 Y HA 0.502 5.052 4.550 -0.001 0.000 0.333 81 Y C -1.005 174.894 175.900 -0.001 0.000 1.174 81 Y CA -1.476 56.625 58.100 0.001 0.000 1.057 81 Y CB 0.875 39.337 38.460 0.004 0.000 1.322 81 Y HN 0.239 nan 8.280 nan 0.000 0.457 82 R N 2.232 122.831 120.500 0.166 0.000 2.428 82 R HA 0.753 5.093 4.340 -0.000 0.000 0.294 82 R C -0.619 175.784 176.300 0.173 0.000 1.000 82 R CA -0.719 55.433 56.100 0.087 0.000 0.960 82 R CB 1.610 31.945 30.300 0.058 0.000 1.076 82 R HN 0.812 nan 8.270 nan 0.000 0.475 83 I N -2.170 118.465 120.570 0.108 0.000 3.023 83 I HA 0.615 4.785 4.170 -0.000 0.000 0.312 83 I C -0.690 175.463 176.117 0.061 0.000 1.056 83 I CA -1.261 60.109 61.300 0.116 0.000 1.033 83 I CB 2.004 40.080 38.000 0.128 0.000 1.233 83 I HN 0.130 nan 8.210 nan 0.000 0.462 84 V N 2.633 122.578 119.914 0.052 0.000 2.349 84 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 84 V C 0.270 176.381 176.094 0.029 0.000 1.014 84 V CA -0.541 61.779 62.300 0.034 0.000 0.826 84 V CB 0.875 32.716 31.823 0.029 0.000 1.009 84 V HN 0.680 nan 8.190 nan 0.000 0.431 85 R N 5.266 125.779 120.500 0.022 0.000 2.861 85 R HA 0.147 4.487 4.340 -0.000 0.000 0.268 85 R C -1.417 174.893 176.300 0.016 0.000 1.027 85 R CA -0.641 55.470 56.100 0.018 0.000 1.163 85 R CB 0.323 30.630 30.300 0.013 0.000 1.060 85 R HN 0.388 nan 8.270 nan 0.000 0.483 86 P HA -0.097 nan 4.420 nan 0.000 0.220 86 P C -0.295 177.011 177.300 0.010 0.000 1.148 86 P CA 1.143 64.251 63.100 0.012 0.000 0.803 86 P CB 0.088 31.794 31.700 0.011 0.000 0.782 87 D N -1.473 118.932 120.400 0.009 0.000 2.344 87 D HA 0.123 4.763 4.640 -0.000 0.000 0.242 87 D C 1.385 177.690 176.300 0.008 0.000 1.159 87 D CA 0.225 54.229 54.000 0.007 0.000 0.859 87 D CB -1.165 39.639 40.800 0.006 0.000 0.925 87 D HN 0.205 nan 8.370 nan 0.000 0.510 88 G N -0.255 108.550 108.800 0.009 0.000 2.212 88 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.266 88 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.266 88 G C 0.329 175.235 174.900 0.009 0.000 0.978 88 G CA 0.307 45.413 45.100 0.009 0.000 0.632 88 G HN 0.580 nan 8.290 nan 0.000 0.537 89 Q N 0.320 120.125 119.800 0.009 0.000 2.330 89 Q HA 0.512 4.852 4.340 -0.000 0.000 0.279 89 Q C 0.092 176.097 176.000 0.010 0.000 1.024 89 Q CA 0.156 55.963 55.803 0.007 0.000 0.900 89 Q CB 1.187 29.928 28.738 0.005 0.000 1.221 89 Q HN 0.423 nan 8.270 nan 0.000 0.396 90 V N 6.199 126.118 119.914 0.008 0.000 2.384 90 V HA 0.532 4.652 4.120 -0.000 0.000 0.287 90 V C -0.457 175.638 176.094 0.002 0.000 1.020 90 V CA -0.846 61.460 62.300 0.010 0.000 0.850 90 V CB 1.329 33.158 31.823 0.012 0.000 0.987 90 V HN 0.660 nan 8.190 nan 0.000 0.436 91 R N 3.198 123.698 120.500 -0.000 0.000 2.514 91 R HA 0.555 4.895 4.340 -0.000 0.000 0.301 91 R C -0.462 175.814 176.300 -0.040 0.000 0.962 91 R CA -0.726 55.362 56.100 -0.020 0.000 0.882 91 R CB 1.447 31.733 30.300 -0.023 0.000 1.143 91 R HN 0.676 nan 8.270 nan 0.000 0.452 92 E N 2.930 123.095 120.200 -0.059 0.000 2.152 92 E HA 0.307 4.657 4.350 -0.000 0.000 0.285 92 E C -0.215 176.289 176.600 -0.160 0.000 1.043 92 E CA -0.170 56.172 56.400 -0.097 0.000 0.839 92 E CB 0.905 30.564 29.700 -0.069 0.000 1.069 92 E HN 0.253 nan 8.360 nan 0.000 0.399 93 L N 2.820 123.863 121.223 -0.299 0.000 2.334 93 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 93 L C -0.740 175.887 176.870 -0.405 0.000 1.018 93 L CA -1.368 53.247 54.840 -0.374 0.000 0.811 93 L CB 0.856 42.601 42.059 -0.524 0.000 1.271 93 L HN 0.342 nan 8.230 nan 0.000 0.443 94 L N 1.612 122.666 121.223 -0.281 0.000 2.333 94 L HA 0.426 4.765 4.340 -0.000 0.000 0.280 94 L C -0.560 176.202 176.870 -0.180 0.000 1.004 94 L CA -0.047 54.668 54.840 -0.209 0.000 0.820 94 L CB 1.480 43.463 42.059 -0.126 0.000 1.247 94 L HN 0.559 nan 8.230 nan 0.000 0.416 95 E N 3.420 123.542 120.200 -0.129 0.000 2.133 95 E HA 0.378 4.728 4.350 -0.000 0.000 0.274 95 E C -0.987 175.508 176.600 -0.175 0.000 0.930 95 E CA -0.971 55.388 56.400 -0.069 0.000 0.770 95 E CB 1.151 30.940 29.700 0.149 0.000 1.104 95 E HN 0.470 nan 8.360 nan 0.000 0.403 96 R N 3.786 124.137 120.500 -0.250 0.000 2.207 96 R HA 0.236 4.576 4.340 -0.000 0.000 0.334 96 R C -0.989 174.900 176.300 -0.685 0.000 1.013 96 R CA -0.249 55.595 56.100 -0.426 0.000 0.858 96 R CB 0.347 30.436 30.300 -0.352 0.000 1.094 96 R HN 0.441 nan 8.270 nan 0.000 0.457 97 N N 3.797 121.917 118.700 -0.968 0.000 2.408 97 N HA 0.225 4.965 4.740 -0.000 0.000 0.280 97 N C -0.974 173.851 175.510 -1.143 0.000 1.002 97 N CA -0.568 51.810 53.050 -1.120 0.000 0.907 97 N CB 1.170 38.671 38.487 -1.644 0.000 1.161 97 N HN 0.554 nan 8.380 nan 0.000 0.488 98 H N 1.683 120.311 119.070 -0.737 0.000 2.529 98 H HA 0.477 5.033 4.556 -0.000 0.000 0.348 98 H C 0.002 175.127 175.328 -0.339 0.000 1.152 98 H CA -0.346 55.311 56.048 -0.651 0.000 1.202 98 H CB 2.039 31.063 29.762 -1.230 0.000 1.562 98 H HN 0.364 nan 8.280 nan 0.000 0.515 99 I N 1.915 122.507 120.570 0.037 0.000 2.377 99 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 99 I C -0.010 176.158 176.117 0.085 0.000 0.987 99 I CA -0.833 60.519 61.300 0.086 0.000 1.185 99 I CB 1.608 39.678 38.000 0.117 0.000 1.341 99 I HN 0.277 nan 8.210 nan 0.000 0.455 100 Q N 6.791 126.592 119.800 0.002 0.000 2.381 100 Q HA 0.413 4.753 4.340 -0.000 0.000 0.263 100 Q C -1.225 174.708 176.000 -0.112 0.000 1.030 100 Q CA -0.409 55.323 55.803 -0.117 0.000 0.772 100 Q CB 0.962 29.361 28.738 -0.565 0.000 1.232 100 Q HN 0.523 nan 8.270 nan 0.000 0.476 101 R N 2.117 122.599 120.500 -0.030 0.000 2.540 101 R HA 0.392 4.732 4.340 -0.000 0.000 0.287 101 R C 0.050 176.351 176.300 0.001 0.000 0.980 101 R CA -0.770 55.326 56.100 -0.006 0.000 0.966 101 R CB 1.481 31.791 30.300 0.017 0.000 1.106 101 R HN 0.716 nan 8.270 nan 0.000 0.480 102 Q N 1.344 121.151 119.800 0.012 0.000 2.308 102 Q HA 0.341 4.681 4.340 -0.000 0.000 0.207 102 Q C 0.732 176.744 176.000 0.020 0.000 1.035 102 Q CA -0.215 55.600 55.803 0.020 0.000 1.008 102 Q CB 0.569 29.323 28.738 0.027 0.000 1.168 102 Q HN 0.618 nan 8.270 nan 0.000 0.565 103 A N 1.227 124.059 122.820 0.020 0.000 1.884 103 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 103 A C 2.237 179.832 177.584 0.019 0.000 1.197 103 A CA 2.579 54.627 52.037 0.019 0.000 0.637 103 A CB -1.399 17.611 19.000 0.016 0.000 0.827 103 A HN 0.827 nan 8.150 nan 0.000 0.450 104 S N -1.628 114.083 115.700 0.017 0.000 2.420 104 S HA 0.151 4.621 4.470 -0.000 0.000 0.237 104 S C 1.721 176.331 174.600 0.016 0.000 1.023 104 S CA 1.703 59.912 58.200 0.015 0.000 0.991 104 S CB -0.465 62.743 63.200 0.014 0.000 0.792 104 S HN 1.922 nan 8.310 nan 0.000 0.488 105 G N 0.214 109.025 108.800 0.020 0.000 2.218 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 105 G C -0.136 174.777 174.900 0.021 0.000 0.994 105 G CA -0.283 44.830 45.100 0.022 0.000 0.637 105 G HN 0.493 nan 8.290 nan 0.000 0.505 106 Q N 0.602 120.414 119.800 0.020 0.000 2.352 106 Q HA 0.472 4.812 4.340 -0.000 0.000 0.260 106 Q C 0.578 176.593 176.000 0.025 0.000 0.976 106 Q CA -0.341 55.475 55.803 0.022 0.000 0.881 106 Q CB 2.004 30.755 28.738 0.023 0.000 1.235 106 Q HN 0.188 nan 8.270 nan 0.000 0.419 107 V N 3.283 123.215 119.914 0.029 0.000 2.540 107 V HA -0.125 3.994 4.120 -0.000 0.000 0.297 107 V C 1.105 177.224 176.094 0.041 0.000 1.024 107 V CA 0.709 63.028 62.300 0.031 0.000 1.105 107 V CB 0.717 32.567 31.823 0.046 0.000 0.938 107 V HN 0.899 nan 8.190 nan 0.000 0.482 108 D N 3.006 123.420 120.400 0.022 0.000 2.269 108 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 108 D C 0.537 176.942 176.300 0.176 0.000 0.962 108 D CA 0.899 54.946 54.000 0.078 0.000 0.884 108 D CB 0.534 41.372 40.800 0.063 0.000 1.023 108 D HN 0.872 nan 8.370 nan 0.000 0.484 109 H N -1.930 117.207 119.070 0.112 0.000 3.003 109 H HA 0.393 4.949 4.556 -0.000 0.000 0.327 109 H C -1.141 174.307 175.328 0.200 0.000 1.353 109 H CA -0.815 55.316 56.048 0.137 0.000 1.142 109 H CB 0.564 30.403 29.762 0.129 0.000 1.864 109 H HN -0.126 nan 8.280 nan 0.000 0.529 110 L N 1.186 122.603 121.223 0.323 0.000 2.322 110 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 110 L C -0.510 176.625 176.870 0.442 0.000 1.012 110 L CA -0.821 54.174 54.840 0.259 0.000 0.815 110 L CB 1.850 43.991 42.059 0.137 0.000 1.295 110 L HN 0.702 nan 8.230 nan 0.000 0.438 111 W N 0.629 122.025 121.300 0.160 0.000 3.005 111 W HA 0.779 5.439 4.660 -0.000 0.000 0.343 111 W C -0.612 175.963 176.519 0.093 0.000 1.243 111 W CA -0.561 56.873 57.345 0.148 0.000 1.186 111 W CB 0.982 30.571 29.460 0.216 0.000 1.453 111 W HN 0.759 nan 8.180 nan 0.000 0.575 112 G N 0.689 109.634 108.800 0.241 0.000 2.351 112 G HA2 0.452 4.411 3.960 -0.000 0.000 0.279 112 G HA3 0.452 4.411 3.960 -0.000 0.000 0.279 112 G C -1.107 173.836 174.900 0.072 0.000 1.297 112 G CA 0.033 45.108 45.100 -0.042 0.000 0.886 112 G HN 1.084 nan 8.290 nan 0.000 0.493 113 T N -2.758 111.772 114.554 -0.039 0.000 2.942 113 T HA 0.795 5.145 4.350 -0.000 0.000 0.289 113 T C -0.984 173.697 174.700 -0.031 0.000 1.044 113 T CA -0.529 61.574 62.100 0.004 0.000 1.023 113 T CB 1.996 70.864 68.868 0.000 0.000 1.123 113 T HN 1.862 nan 8.240 nan 0.000 0.512 114 V N 2.012 121.919 119.914 -0.011 0.000 2.623 114 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 114 V C -1.746 174.322 176.094 -0.043 0.000 1.054 114 V CA -1.053 61.229 62.300 -0.030 0.000 0.882 114 V CB 1.360 33.191 31.823 0.013 0.000 1.002 114 V HN 0.894 nan 8.190 nan 0.000 0.424 115 I N 5.547 126.071 120.570 -0.077 0.000 2.406 115 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 115 I C 0.220 176.284 176.117 -0.088 0.000 0.999 115 I CA -0.191 61.069 61.300 -0.067 0.000 1.124 115 I CB 1.577 39.540 38.000 -0.061 0.000 1.289 115 I HN 0.702 nan 8.210 nan 0.000 0.441 119 E N 0.000 120.187 120.200 -0.022 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 119 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440