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 2hd3_1_G DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI VDEVVSGGQV IFHKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.557 176.600 -0.071 0.000 0.988 2 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 2 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 3 L N 1.369 122.534 121.223 -0.097 0.000 2.452 3 L HA 0.681 5.021 4.340 0.000 0.000 0.267 3 L C 0.085 176.794 176.870 -0.268 0.000 1.188 3 L CA -0.092 54.651 54.840 -0.161 0.000 0.821 3 L CB 1.229 43.176 42.059 -0.188 0.000 1.102 3 L HN 1.000 nan 8.230 nan 0.000 0.470 4 A N 2.246 124.858 122.820 -0.346 0.000 2.610 4 A HA 0.660 4.980 4.320 0.000 0.000 0.291 4 A C -1.655 175.625 177.584 -0.507 0.000 1.086 4 A CA -0.440 51.364 52.037 -0.388 0.000 0.677 4 A CB 1.841 20.711 19.000 -0.216 0.000 1.278 4 A HN 0.382 nan 8.150 nan 0.000 0.414 5 V N 1.024 120.653 119.914 -0.474 0.000 2.540 5 V HA 0.594 4.714 4.120 0.000 0.000 0.302 5 V C -0.675 175.329 176.094 -0.150 0.000 1.035 5 V CA -0.553 61.520 62.300 -0.377 0.000 0.873 5 V CB 1.721 33.269 31.823 -0.459 0.000 0.992 5 V HN 0.933 nan 8.190 nan 0.000 0.428 6 V N 6.718 126.604 119.914 -0.048 0.000 2.446 6 V HA 0.179 4.299 4.120 0.000 0.000 0.276 6 V C 1.528 177.621 176.094 -0.001 0.000 1.030 6 V CA 1.004 63.295 62.300 -0.015 0.000 1.033 6 V CB 0.830 32.665 31.823 0.021 0.000 0.993 6 V HN 1.109 nan 8.190 nan 0.000 0.477 7 T N 1.234 115.779 114.554 -0.016 0.000 3.014 7 T HA 0.478 4.828 4.350 0.000 0.000 0.250 7 T C 0.754 175.456 174.700 0.003 0.000 1.060 7 T CA 0.507 62.604 62.100 -0.005 0.000 1.040 7 T CB 0.668 69.524 68.868 -0.020 0.000 0.971 7 T HN 0.927 nan 8.240 nan 0.000 0.497 8 G N -0.441 108.360 108.800 0.001 0.000 2.510 8 G HA2 0.551 4.511 3.960 0.000 0.000 0.277 8 G HA3 0.551 4.511 3.960 0.000 0.000 0.277 8 G C -2.193 172.710 174.900 0.004 0.000 1.223 8 G CA -0.671 44.432 45.100 0.005 0.000 0.887 8 G HN 0.417 nan 8.290 nan 0.000 0.485 9 Q N -1.013 118.790 119.800 0.004 0.000 2.426 9 Q HA 0.563 4.903 4.340 0.000 0.000 0.278 9 Q C -2.055 173.948 176.000 0.004 0.000 1.007 9 Q CA -0.677 55.130 55.803 0.005 0.000 0.850 9 Q CB 2.557 31.302 28.738 0.011 0.000 1.427 9 Q HN 0.417 nan 8.270 nan 0.000 0.391 10 I N 2.201 122.772 120.570 0.003 0.000 2.406 10 I HA 0.358 4.529 4.170 0.000 0.000 0.290 10 I C -0.604 175.518 176.117 0.008 0.000 0.999 10 I CA -0.517 60.785 61.300 0.003 0.000 1.124 10 I CB 1.922 39.921 38.000 -0.003 0.000 1.289 10 I HN 0.303 nan 8.210 nan 0.000 0.441 11 V N 4.959 124.880 119.914 0.011 0.000 2.439 11 V HA 0.409 4.529 4.120 0.000 0.000 0.282 11 V C -0.449 175.656 176.094 0.018 0.000 1.039 11 V CA -0.355 61.955 62.300 0.017 0.000 0.913 11 V CB 1.355 33.188 31.823 0.018 0.000 0.983 11 V HN 0.832 nan 8.190 nan 0.000 0.460 12 C N 3.634 122.949 119.300 0.025 0.000 2.660 12 C HA 0.295 4.755 4.460 0.000 0.000 0.336 12 C C 1.589 176.603 174.990 0.039 0.000 1.058 12 C CA -0.439 58.595 59.018 0.027 0.000 1.368 12 C CB 0.736 28.490 27.740 0.024 0.000 1.884 12 C HN 1.019 nan 8.230 nan 0.000 0.454 13 T N 1.025 115.602 114.554 0.038 0.000 2.737 13 T HA -0.048 4.302 4.350 0.000 0.000 0.265 13 T C 0.887 175.621 174.700 0.056 0.000 1.038 13 T CA 1.312 63.441 62.100 0.047 0.000 1.144 13 T CB 0.107 68.998 68.868 0.038 0.000 0.866 13 T HN 0.503 nan 8.240 nan 0.000 0.434 14 V N 4.172 124.114 119.914 0.047 0.000 2.368 14 V HA 0.534 4.654 4.120 0.000 0.000 0.266 14 V C -0.005 176.120 176.094 0.052 0.000 1.045 14 V CA -0.648 61.684 62.300 0.052 0.000 0.899 14 V CB 0.208 32.052 31.823 0.035 0.000 1.006 14 V HN 0.504 nan 8.190 nan 0.000 0.470 15 R N 1.945 122.492 120.500 0.077 0.000 2.733 15 R HA 0.492 4.832 4.340 0.000 0.000 0.272 15 R C -0.557 175.819 176.300 0.126 0.000 1.029 15 R CA -1.049 55.099 56.100 0.081 0.000 0.888 15 R CB 1.103 31.447 30.300 0.072 0.000 1.251 15 R HN 0.662 nan 8.270 nan 0.000 0.464 16 H N 0.532 119.594 119.070 -0.014 0.000 3.034 16 H HA -0.001 4.555 4.556 0.000 0.000 0.324 16 H C 0.350 175.707 175.328 0.047 0.000 1.015 16 H CA 0.299 56.316 56.048 -0.052 0.000 1.429 16 H CB 0.687 30.419 29.762 -0.050 0.000 1.429 16 H HN 0.681 nan 8.280 nan 0.000 0.585 17 H N 2.455 121.739 119.070 0.358 0.000 2.518 17 H HA -0.110 4.446 4.556 0.000 0.000 0.292 17 H C 2.032 177.419 175.328 0.098 0.000 1.068 17 H CA 0.238 56.391 56.048 0.173 0.000 1.275 17 H CB 0.320 30.160 29.762 0.129 0.000 1.375 17 H HN 0.858 nan 8.280 nan 0.000 0.563 18 G N 0.300 109.185 108.800 0.143 0.000 2.650 18 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 18 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 18 G C 1.399 176.293 174.900 -0.010 0.000 1.136 18 G CA 0.038 45.069 45.100 -0.115 0.000 0.789 18 G HN 0.289 nan 8.290 nan 0.000 0.536 19 L N -0.422 120.792 121.223 -0.015 0.000 2.418 19 L HA 0.337 4.677 4.340 0.000 0.000 0.218 19 L C 2.068 178.981 176.870 0.073 0.000 1.125 19 L CA 0.300 55.151 54.840 0.018 0.000 0.835 19 L CB -0.377 41.658 42.059 -0.039 0.000 0.953 19 L HN 0.388 nan 8.230 nan 0.000 0.454 20 A N 0.683 123.480 122.820 -0.039 0.000 5.581 20 A HA -0.328 3.992 4.320 0.000 0.000 0.286 20 A C 0.871 178.223 177.584 -0.386 0.000 2.048 20 A CA 1.419 53.290 52.037 -0.276 0.000 0.715 20 A CB -1.304 17.600 19.000 -0.161 0.000 1.192 20 A HN 0.476 nan 8.150 nan 0.000 0.364 21 H N 0.956 120.063 119.070 0.061 0.000 2.672 21 H HA 0.239 4.795 4.556 0.000 0.000 0.277 21 H C -0.374 174.985 175.328 0.052 0.000 1.074 21 H CA 0.216 56.292 56.048 0.046 0.000 1.173 21 H CB -0.203 29.575 29.762 0.028 0.000 1.558 21 H HN 0.606 nan 8.280 nan 0.000 0.539 22 D N 1.936 122.412 120.400 0.126 0.000 2.390 22 D HA 0.006 4.647 4.640 0.000 0.000 0.236 22 D C 0.842 177.189 176.300 0.077 0.000 1.189 22 D CA 0.415 54.485 54.000 0.117 0.000 0.887 22 D CB 1.351 42.256 40.800 0.174 0.000 1.198 22 D HN -0.107 nan 8.370 nan 0.000 0.444 23 K N 0.886 121.322 120.400 0.061 0.000 2.144 23 K HA 0.366 4.686 4.320 0.000 0.000 0.270 23 K C -0.268 176.341 176.600 0.015 0.000 1.005 23 K CA -0.471 55.839 56.287 0.038 0.000 0.932 23 K CB 0.804 33.325 32.500 0.036 0.000 1.021 23 K HN 0.324 nan 8.250 nan 0.000 0.462 24 L N 5.311 126.538 121.223 0.006 0.000 2.283 24 L HA 0.285 4.625 4.340 0.000 0.000 0.281 24 L C -0.181 176.686 176.870 -0.007 0.000 1.033 24 L CA -0.931 53.902 54.840 -0.011 0.000 0.848 24 L CB 0.177 42.227 42.059 -0.014 0.000 1.226 24 L HN 0.308 nan 8.230 nan 0.000 0.429 31 D N 7.756 128.075 120.400 -0.134 0.000 2.363 31 D HA 0.220 4.860 4.640 0.000 0.000 0.240 31 D C -1.752 174.524 176.300 -0.039 0.000 1.236 31 D CA -1.220 52.738 54.000 -0.069 0.000 0.927 31 D CB 0.455 41.230 40.800 -0.041 0.000 1.150 31 D HN 0.328 nan 8.370 nan 0.000 0.458 32 P HA -0.117 nan 4.420 nan 0.000 0.239 32 P C 0.695 178.018 177.300 0.039 0.000 1.184 32 P CA 0.916 64.023 63.100 0.013 0.000 0.760 32 P CB 0.211 31.916 31.700 0.009 0.000 0.884 33 Q N -0.866 118.957 119.800 0.039 0.000 2.282 33 Q HA 0.271 4.611 4.340 0.000 0.000 0.206 33 Q C 1.028 177.092 176.000 0.107 0.000 0.878 33 Q CA 0.522 56.362 55.803 0.061 0.000 0.944 33 Q CB 0.006 28.771 28.738 0.044 0.000 1.100 33 Q HN 0.238 nan 8.270 nan 0.000 0.509 34 G N 1.006 109.880 108.800 0.124 0.000 2.157 34 G HA2 -0.193 3.767 3.960 0.000 0.000 0.239 34 G HA3 -0.193 3.767 3.960 0.000 0.000 0.239 34 G C -0.376 174.670 174.900 0.244 0.000 0.982 34 G CA -0.079 45.184 45.100 0.272 0.000 0.650 34 G HN 0.275 nan 8.290 nan 0.000 0.527 35 N N 1.304 120.051 118.700 0.078 0.000 2.361 35 N HA 0.519 5.259 4.740 0.000 0.000 0.302 35 N C -2.859 172.612 175.510 -0.065 0.000 1.074 35 N CA -1.382 51.694 53.050 0.044 0.000 0.850 35 N CB 2.588 41.102 38.487 0.046 0.000 1.228 35 N HN 0.107 nan 8.380 nan 0.000 0.491 36 P HA 0.100 nan 4.420 nan 0.000 0.276 36 P C -0.260 176.990 177.300 -0.084 0.000 1.235 36 P CA -0.009 63.008 63.100 -0.140 0.000 0.772 36 P CB 1.268 32.888 31.700 -0.133 0.000 0.871 37 D N 2.545 122.889 120.400 -0.093 0.000 2.430 37 D HA 0.245 4.885 4.640 0.000 0.000 0.285 37 D C 1.473 177.738 176.300 -0.058 0.000 1.210 37 D CA -0.307 53.655 54.000 -0.063 0.000 1.080 37 D CB 0.148 40.910 40.800 -0.062 0.000 1.134 37 D HN 0.363 nan 8.370 nan 0.000 0.562 38 G N -0.635 108.137 108.800 -0.046 0.000 3.126 38 G HA2 0.019 3.979 3.960 0.000 0.000 0.224 38 G HA3 0.019 3.979 3.960 0.000 0.000 0.224 38 G C -0.144 174.729 174.900 -0.044 0.000 1.142 38 G CA -0.214 44.862 45.100 -0.040 0.000 0.759 38 G HN 0.200 nan 8.290 nan 0.000 0.550 39 Q N 0.706 120.474 119.800 -0.053 0.000 2.281 39 Q HA 0.317 4.657 4.340 0.000 0.000 0.267 39 Q C -0.159 175.805 176.000 -0.061 0.000 1.053 39 Q CA -0.015 55.756 55.803 -0.054 0.000 0.905 39 Q CB 0.819 29.521 28.738 -0.059 0.000 1.195 39 Q HN 0.185 nan 8.270 nan 0.000 0.398 40 C N 1.423 120.693 119.300 -0.050 0.000 2.719 40 C HA 1.020 5.481 4.460 0.000 0.000 0.327 40 C C 0.136 175.098 174.990 -0.046 0.000 1.238 40 C CA -0.370 58.617 59.018 -0.051 0.000 1.727 40 C CB 1.812 29.526 27.740 -0.042 0.000 2.256 40 C HN 0.947 nan 8.230 nan 0.000 0.489 41 A N 0.597 123.389 122.820 -0.047 0.000 2.540 41 A HA 0.776 5.096 4.320 0.000 0.000 0.291 41 A C -1.927 175.632 177.584 -0.041 0.000 1.083 41 A CA -0.318 51.693 52.037 -0.043 0.000 0.650 41 A CB 0.553 19.526 19.000 -0.046 0.000 1.292 41 A HN 0.718 nan 8.150 nan 0.000 0.435 42 V N 0.469 120.360 119.914 -0.039 0.000 2.417 42 V HA 0.757 4.877 4.120 0.000 0.000 0.291 42 V C 0.367 176.434 176.094 -0.045 0.000 1.024 42 V CA 0.137 62.414 62.300 -0.038 0.000 0.861 42 V CB 1.147 32.951 31.823 -0.033 0.000 0.985 42 V HN 1.646 nan 8.190 nan 0.000 0.436 43 A N 4.574 127.367 122.820 -0.045 0.000 2.401 43 A HA 0.887 5.207 4.320 0.000 0.000 0.310 43 A C -0.968 176.584 177.584 -0.053 0.000 1.075 43 A CA -0.647 51.360 52.037 -0.051 0.000 0.746 43 A CB 1.458 20.432 19.000 -0.044 0.000 1.277 43 A HN 0.792 nan 8.150 nan 0.000 0.425 44 I N 0.765 121.288 120.570 -0.079 0.000 2.472 44 I HA 0.563 4.733 4.170 0.000 0.000 0.290 44 I C -0.649 175.456 176.117 -0.020 0.000 1.016 44 I CA 0.152 61.399 61.300 -0.089 0.000 1.348 44 I CB 1.268 39.118 38.000 -0.249 0.000 1.417 44 I HN 0.670 nan 8.210 nan 0.000 0.521 45 D N 4.128 124.540 120.400 0.020 0.000 2.936 45 D HA 0.355 4.995 4.640 0.000 0.000 0.238 45 D C -0.472 175.874 176.300 0.077 0.000 1.248 45 D CA -0.421 53.608 54.000 0.049 0.000 0.903 45 D CB 1.056 41.875 40.800 0.031 0.000 1.544 45 D HN 0.664 nan 8.370 nan 0.000 0.543 46 N N 3.106 121.858 118.700 0.085 0.000 2.159 46 N HA 0.135 4.875 4.740 0.000 0.000 0.217 46 N C 0.870 176.408 175.510 0.048 0.000 1.223 46 N CA -0.279 52.814 53.050 0.073 0.000 0.896 46 N CB 0.683 39.212 38.487 0.070 0.000 1.064 46 N HN 0.291 nan 8.380 nan 0.000 0.518 47 I N 1.203 121.800 120.570 0.045 0.000 2.876 47 I HA 0.081 4.251 4.170 0.000 0.000 0.264 47 I C 0.660 176.799 176.117 0.035 0.000 1.204 47 I CA 0.831 62.152 61.300 0.036 0.000 1.485 47 I CB -0.308 37.713 38.000 0.035 0.000 1.103 47 I HN 0.340 nan 8.210 nan 0.000 0.446 48 G N 2.189 111.012 108.800 0.038 0.000 2.884 48 G HA2 0.024 3.984 3.960 0.000 0.000 0.261 48 G HA3 0.024 3.984 3.960 0.000 0.000 0.261 48 G C -0.321 174.602 174.900 0.039 0.000 1.025 48 G CA -0.156 44.966 45.100 0.037 0.000 1.228 48 G HN 0.524 nan 8.290 nan 0.000 0.558 49 A N 0.790 123.634 122.820 0.040 0.000 2.342 49 A HA 1.029 5.349 4.320 0.000 0.000 0.323 49 A C 0.720 178.330 177.584 0.044 0.000 1.125 49 A CA 0.300 52.364 52.037 0.046 0.000 0.785 49 A CB 1.735 20.762 19.000 0.045 0.000 1.221 49 A HN 2.020 nan 8.150 nan 0.000 0.463 50 G N 0.095 108.926 108.800 0.052 0.000 2.509 50 G HA2 0.569 4.529 3.960 0.000 0.000 0.328 50 G HA3 0.569 4.529 3.960 0.000 0.000 0.328 50 G C 0.232 175.166 174.900 0.056 0.000 1.194 50 G CA 0.138 45.267 45.100 0.049 0.000 0.967 50 G HN 1.242 nan 8.290 nan 0.000 0.488 51 T N -2.165 112.418 114.554 0.049 0.000 2.940 51 T HA 0.420 4.770 4.350 0.000 0.000 0.309 51 T C 1.452 176.199 174.700 0.078 0.000 1.056 51 T CA 0.998 63.129 62.100 0.053 0.000 1.137 51 T CB 1.002 69.894 68.868 0.040 0.000 0.976 51 T HN 2.278 nan 8.240 nan 0.000 0.547 52 G N 2.270 111.128 108.800 0.097 0.000 2.258 52 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 52 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 52 G C -0.043 174.995 174.900 0.231 0.000 1.006 52 G CA 0.113 45.302 45.100 0.148 0.000 0.620 52 G HN 0.908 nan 8.290 nan 0.000 0.511 53 E N -0.670 119.649 120.200 0.199 0.000 2.371 53 E HA 0.427 4.777 4.350 0.000 0.000 0.257 53 E C -0.470 176.323 176.600 0.322 0.000 1.134 53 E CA -0.500 56.056 56.400 0.260 0.000 0.919 53 E CB 0.654 30.460 29.700 0.178 0.000 1.025 53 E HN 0.243 nan 8.360 nan 0.000 0.438 54 W N 1.122 122.361 121.300 -0.102 0.000 2.469 54 W HA 0.384 5.045 4.660 0.000 0.000 0.320 54 W C -0.478 175.973 176.519 -0.112 0.000 1.086 54 W CA -0.568 56.618 57.345 -0.266 0.000 1.211 54 W CB 1.120 30.134 29.460 -0.742 0.000 1.298 54 W HN 0.225 nan 8.180 nan 0.000 0.525 55 V N 1.671 121.616 119.914 0.051 0.000 3.078 55 V HA 0.664 4.784 4.120 0.000 0.000 0.311 55 V C -1.462 174.631 176.094 -0.002 0.000 1.138 55 V CA -1.436 60.887 62.300 0.039 0.000 1.007 55 V CB 1.756 33.589 31.823 0.017 0.000 1.045 55 V HN 0.275 nan 8.190 nan 0.000 0.432 56 L N 2.595 123.828 121.223 0.017 0.000 2.289 56 L HA 0.676 5.017 4.340 0.000 0.000 0.285 56 L C -0.501 176.363 176.870 -0.011 0.000 1.049 56 L CA -0.062 54.780 54.840 0.003 0.000 0.804 56 L CB 0.854 42.927 42.059 0.024 0.000 1.195 56 L HN 0.722 nan 8.230 nan 0.000 0.428 57 L N 4.909 126.115 121.223 -0.027 0.000 2.333 57 L HA 0.707 5.048 4.340 0.000 0.000 0.269 57 L C -0.967 175.890 176.870 -0.022 0.000 1.010 57 L CA -1.034 53.789 54.840 -0.028 0.000 0.818 57 L CB 2.217 44.248 42.059 -0.046 0.000 1.306 57 L HN 0.235 nan 8.230 nan 0.000 0.430 58 V N 0.909 120.812 119.914 -0.018 0.000 2.577 58 V HA 0.437 4.557 4.120 0.000 0.000 0.303 58 V C -0.177 175.906 176.094 -0.019 0.000 1.042 58 V CA -0.382 61.910 62.300 -0.014 0.000 0.872 58 V CB 2.149 33.970 31.823 -0.004 0.000 0.998 58 V HN 0.944 nan 8.190 nan 0.000 0.423 59 S N 3.459 119.146 115.700 -0.020 0.000 2.739 59 S HA 0.996 5.466 4.470 0.000 0.000 0.306 59 S C 0.355 174.944 174.600 -0.018 0.000 1.115 59 S CA 0.015 58.201 58.200 -0.023 0.000 0.985 59 S CB 1.776 64.960 63.200 -0.027 0.000 1.133 59 S HN 2.174 nan 8.310 nan 0.000 0.541 60 G N 1.105 109.893 108.800 -0.020 0.000 2.642 60 G HA2 -0.254 3.706 3.960 0.000 0.000 0.231 60 G HA3 -0.254 3.706 3.960 0.000 0.000 0.231 60 G C 0.793 175.685 174.900 -0.013 0.000 1.338 60 G CA 0.604 45.695 45.100 -0.016 0.000 0.883 60 G HN 1.969 nan 8.290 nan 0.000 0.570 61 S N -0.884 114.810 115.700 -0.009 0.000 2.442 61 S HA -0.029 4.441 4.470 0.000 0.000 0.236 61 S C 2.324 176.923 174.600 -0.001 0.000 1.007 61 S CA 2.095 60.292 58.200 -0.005 0.000 0.965 61 S CB -0.267 62.931 63.200 -0.003 0.000 0.773 61 S HN 1.299 nan 8.310 nan 0.000 0.504 62 S N 2.359 118.058 115.700 -0.002 0.000 2.402 62 S HA 0.125 4.595 4.470 0.000 0.000 0.229 62 S C 2.276 176.880 174.600 0.007 0.000 1.021 62 S CA 0.853 59.055 58.200 0.002 0.000 0.974 62 S CB -0.694 62.506 63.200 0.000 0.000 0.800 62 S HN 0.785 nan 8.310 nan 0.000 0.484 63 A N 2.261 125.082 122.820 0.002 0.000 1.933 63 A HA -0.132 4.188 4.320 0.000 0.000 0.218 63 A C 2.152 179.752 177.584 0.025 0.000 1.175 63 A CA 1.176 53.216 52.037 0.005 0.000 0.628 63 A CB -0.459 18.532 19.000 -0.016 0.000 0.814 63 A HN 0.385 nan 8.150 nan 0.000 0.444 64 R N -1.151 119.360 120.500 0.017 0.000 2.103 64 R HA -0.237 4.103 4.340 0.000 0.000 0.234 64 R C 2.505 178.841 176.300 0.060 0.000 1.132 64 R CA 2.014 58.136 56.100 0.036 0.000 0.925 64 R CB -0.427 29.882 30.300 0.015 0.000 0.842 64 R HN 0.609 nan 8.270 nan 0.000 0.430 65 Q N 0.353 120.172 119.800 0.032 0.000 2.224 65 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 65 Q C 1.738 177.753 176.000 0.026 0.000 0.970 65 Q CA 1.679 57.495 55.803 0.021 0.000 0.865 65 Q CB -0.100 28.644 28.738 0.010 0.000 0.922 65 Q HN 0.394 nan 8.270 nan 0.000 0.445 66 A N -0.628 122.215 122.820 0.039 0.000 2.015 66 A HA -0.192 4.128 4.320 0.000 0.000 0.219 66 A C 2.004 179.633 177.584 0.074 0.000 1.163 66 A CA 1.482 53.544 52.037 0.041 0.000 0.646 66 A CB -0.847 18.174 19.000 0.035 0.000 0.806 66 A HN 0.693 nan 8.150 nan 0.000 0.448 67 H N -1.791 117.268 119.070 -0.019 0.000 2.294 67 H HA 0.039 4.595 4.556 0.000 0.000 0.306 67 H C 1.667 176.982 175.328 -0.021 0.000 1.065 67 H CA 1.666 57.701 56.048 -0.023 0.000 1.343 67 H CB 0.103 29.844 29.762 -0.035 0.000 1.396 67 H HN 0.363 nan 8.280 nan 0.000 0.506 68 K N -1.075 119.232 120.400 -0.155 0.000 3.070 68 K HA 0.040 4.360 4.320 0.000 0.000 0.218 68 K C -0.399 176.149 176.600 -0.086 0.000 2.314 68 K CA 0.301 56.464 56.287 -0.206 0.000 1.503 68 K CB 0.584 32.849 32.500 -0.392 0.000 2.593 68 K HN 0.105 nan 8.250 nan 0.000 0.546 69 S N 0.208 115.880 115.700 -0.046 0.000 2.595 69 S HA 0.278 4.748 4.470 0.000 0.000 0.281 69 S C 0.006 174.612 174.600 0.010 0.000 1.117 69 S CA -0.422 57.769 58.200 -0.015 0.000 0.873 69 S CB 1.902 65.090 63.200 -0.019 0.000 1.108 69 S HN 0.173 nan 8.310 nan 0.000 0.477 70 E N 1.137 121.341 120.200 0.007 0.000 2.401 70 E HA -0.070 4.280 4.350 0.000 0.000 0.199 70 E C 1.607 178.213 176.600 0.011 0.000 1.023 70 E CA 1.415 57.821 56.400 0.010 0.000 0.859 70 E CB -0.206 29.498 29.700 0.007 0.000 0.780 70 E HN 0.768 nan 8.360 nan 0.000 0.523 71 T N -2.120 112.441 114.554 0.011 0.000 3.081 71 T HA 0.025 4.376 4.350 0.000 0.000 0.250 71 T C 0.977 175.670 174.700 -0.011 0.000 1.100 71 T CA 0.095 62.202 62.100 0.012 0.000 1.038 71 T CB -0.085 68.797 68.868 0.025 0.000 0.962 71 T HN 0.007 nan 8.240 nan 0.000 0.516 72 S N 3.355 119.056 115.700 0.001 0.000 2.516 72 S HA 0.256 4.726 4.470 0.000 0.000 0.282 72 S C -2.246 172.304 174.600 -0.083 0.000 1.286 72 S CA -1.162 57.036 58.200 -0.003 0.000 1.066 72 S CB 0.491 63.824 63.200 0.222 0.000 0.884 72 S HN 0.262 nan 8.310 nan 0.000 0.491 73 P HA 0.224 nan 4.420 nan 0.000 0.225 73 P C -0.431 176.781 177.300 -0.148 0.000 1.813 73 P CA -0.298 62.701 63.100 -0.169 0.000 1.013 73 P CB -0.481 31.064 31.700 -0.258 0.000 1.961 74 V N -0.625 119.215 119.914 -0.123 0.000 2.971 74 V HA 0.594 4.714 4.120 0.000 0.000 0.309 74 V C -0.072 175.976 176.094 -0.077 0.000 1.130 74 V CA -0.948 61.274 62.300 -0.131 0.000 0.964 74 V CB 2.502 34.191 31.823 -0.225 0.000 1.029 74 V HN 0.136 nan 8.190 nan 0.000 0.427 75 D N 1.863 122.223 120.400 -0.067 0.000 2.540 75 D HA 0.326 4.966 4.640 0.000 0.000 0.229 75 D C -0.211 176.062 176.300 -0.044 0.000 1.250 75 D CA 0.027 54.001 54.000 -0.045 0.000 0.817 75 D CB 0.847 41.625 40.800 -0.036 0.000 1.060 75 D HN 0.539 nan 8.370 nan 0.000 0.508 76 L N 0.544 121.734 121.223 -0.056 0.000 2.596 76 L HA 0.434 4.775 4.340 0.000 0.000 0.265 76 L C -2.014 174.825 176.870 -0.052 0.000 0.962 76 L CA -0.608 54.203 54.840 -0.049 0.000 0.891 76 L CB 1.830 43.858 42.059 -0.050 0.000 1.248 76 L HN 0.182 nan 8.230 nan 0.000 0.410 77 C N 4.478 123.758 119.300 -0.033 0.000 2.609 77 C HA 0.618 5.078 4.460 0.000 0.000 0.313 77 C C -0.275 174.713 174.990 -0.004 0.000 1.175 77 C CA -0.557 58.450 59.018 -0.018 0.000 1.434 77 C CB 1.805 29.548 27.740 0.005 0.000 2.005 77 C HN 0.602 nan 8.230 nan 0.000 0.471 78 V N 8.049 127.965 119.914 0.003 0.000 2.530 78 V HA 0.474 4.594 4.120 0.000 0.000 0.282 78 V C 0.519 176.626 176.094 0.021 0.000 1.048 78 V CA 0.287 62.592 62.300 0.008 0.000 0.997 78 V CB 1.063 32.892 31.823 0.010 0.000 0.987 78 V HN 0.865 nan 8.190 nan 0.000 0.477 79 I N 3.622 124.204 120.570 0.018 0.000 4.081 79 I HA 0.810 4.980 4.170 0.000 0.000 0.333 79 I C 0.591 176.723 176.117 0.026 0.000 1.413 79 I CA 0.111 61.424 61.300 0.022 0.000 1.110 79 I CB 0.176 38.186 38.000 0.018 0.000 1.082 79 I HN 0.847 nan 8.210 nan 0.000 0.402 80 G N 1.593 110.412 108.800 0.031 0.000 2.473 80 G HA2 0.419 4.379 3.960 0.000 0.000 0.298 80 G HA3 0.419 4.379 3.960 0.000 0.000 0.298 80 G C -1.450 173.482 174.900 0.053 0.000 1.575 80 G CA -0.597 44.526 45.100 0.039 0.000 0.846 80 G HN -0.023 nan 8.290 nan 0.000 0.585 81 I N 1.418 122.024 120.570 0.060 0.000 2.353 81 I HA 0.338 4.508 4.170 0.000 0.000 0.293 81 I C 0.608 176.791 176.117 0.110 0.000 0.992 81 I CA -0.949 60.402 61.300 0.085 0.000 1.268 81 I CB 1.359 39.403 38.000 0.073 0.000 1.387 81 I HN 0.176 nan 8.210 nan 0.000 0.478 82 V N 6.570 126.590 119.914 0.177 0.000 2.455 82 V HA 0.110 4.230 4.120 0.000 0.000 0.273 82 V C 1.019 177.263 176.094 0.250 0.000 1.045 82 V CA -0.114 62.328 62.300 0.238 0.000 0.976 82 V CB 0.952 32.981 31.823 0.343 0.000 0.993 82 V HN 0.665 nan 8.190 nan 0.000 0.475 83 D N 3.168 123.618 120.400 0.083 0.000 2.240 83 D HA 0.076 4.717 4.640 0.000 0.000 0.206 83 D C 0.751 176.864 176.300 -0.312 0.000 0.963 83 D CA 0.813 54.742 54.000 -0.119 0.000 0.863 83 D CB 0.709 41.434 40.800 -0.126 0.000 0.973 83 D HN 0.909 nan 8.370 nan 0.000 0.501 84 E N -1.394 118.752 120.200 -0.091 0.000 2.392 84 E HA 0.406 4.756 4.350 0.000 0.000 0.281 84 E C -1.746 174.921 176.600 0.111 0.000 1.088 84 E CA -0.806 55.534 56.400 -0.099 0.000 0.850 84 E CB 1.460 31.051 29.700 -0.181 0.000 1.267 84 E HN -0.263 nan 8.360 nan 0.000 0.438 85 V N 1.583 121.586 119.914 0.148 0.000 2.569 85 V HA 0.424 4.544 4.120 0.000 0.000 0.301 85 V C -0.775 175.390 176.094 0.119 0.000 1.044 85 V CA -0.732 61.671 62.300 0.173 0.000 0.874 85 V CB 1.671 33.664 31.823 0.284 0.000 1.002 85 V HN 0.601 nan 8.190 nan 0.000 0.424 86 V N 3.541 123.509 119.914 0.091 0.000 2.459 86 V HA 0.575 4.695 4.120 0.000 0.000 0.295 86 V C 0.460 176.596 176.094 0.069 0.000 1.029 86 V CA 0.176 62.517 62.300 0.069 0.000 0.874 86 V CB 1.764 33.617 31.823 0.049 0.000 0.985 86 V HN 0.919 nan 8.190 nan 0.000 0.438 87 S N 3.418 119.156 115.700 0.064 0.000 3.976 87 S HA 0.386 4.856 4.470 0.000 0.000 0.189 87 S C 1.255 175.880 174.600 0.042 0.000 0.917 87 S CA 0.445 58.679 58.200 0.058 0.000 1.552 87 S CB 0.296 63.534 63.200 0.064 0.000 0.676 87 S HN 1.002 nan 8.310 nan 0.000 0.738 88 G N -0.091 108.731 108.800 0.037 0.000 3.197 88 G HA2 0.435 4.395 3.960 0.000 0.000 0.257 88 G HA3 0.435 4.395 3.960 0.000 0.000 0.257 88 G C 0.834 175.748 174.900 0.024 0.000 0.835 88 G CA 0.220 45.337 45.100 0.028 0.000 2.001 88 G HN 1.434 nan 8.290 nan 0.000 0.625 89 G N -0.196 108.619 108.800 0.025 0.000 2.143 89 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 89 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 89 G C 0.108 175.020 174.900 0.019 0.000 0.991 89 G CA -0.046 45.066 45.100 0.020 0.000 0.689 89 G HN 0.627 nan 8.290 nan 0.000 0.522 90 Q N -0.343 119.473 119.800 0.027 0.000 2.304 90 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 90 Q C 0.013 176.033 176.000 0.034 0.000 1.035 90 Q CA -0.718 55.100 55.803 0.025 0.000 0.781 90 Q CB 2.465 31.220 28.738 0.028 0.000 1.261 90 Q HN 0.221 nan 8.270 nan 0.000 0.444 91 V N 4.687 124.615 119.914 0.023 0.000 2.446 91 V HA -0.003 4.117 4.120 0.000 0.000 0.276 91 V C 1.332 177.448 176.094 0.037 0.000 1.030 91 V CA 0.339 62.655 62.300 0.027 0.000 1.033 91 V CB 0.049 31.873 31.823 0.002 0.000 0.993 91 V HN 0.685 nan 8.190 nan 0.000 0.477 92 I N 4.923 125.536 120.570 0.072 0.000 3.427 92 I HA 0.262 4.432 4.170 0.000 0.000 0.288 92 I C 0.273 176.448 176.117 0.096 0.000 1.249 92 I CA 1.123 62.486 61.300 0.105 0.000 1.421 92 I CB -0.306 37.796 38.000 0.170 0.000 1.086 92 I HN 0.606 nan 8.210 nan 0.000 0.448 93 F N 0.837 120.681 119.950 -0.177 0.000 2.650 93 F HA 0.493 5.020 4.527 0.000 0.000 0.310 93 F C -1.165 174.483 175.800 -0.254 0.000 1.112 93 F CA -0.701 57.053 58.000 -0.411 0.000 0.986 93 F CB 1.301 39.652 39.000 -1.081 0.000 1.285 93 F HN -0.076 nan 8.300 nan 0.000 0.440 94 H N 4.495 122.715 119.070 -1.417 0.000 2.865 94 H HA 0.339 4.895 4.556 0.000 0.000 0.362 94 H C -0.984 173.633 175.328 -1.184 0.000 1.114 94 H CA -0.814 54.587 56.048 -1.078 0.000 1.208 94 H CB 1.897 31.360 29.762 -0.498 0.000 1.727 94 H HN 0.574 nan 8.280 nan 0.000 0.534 95 K N 3.892 123.655 120.400 -1.062 0.000 2.513 95 K HA -0.067 4.254 4.320 0.000 0.000 0.275 95 K C 0.453 176.911 176.600 -0.238 0.000 1.025 95 K CA 0.099 56.077 56.287 -0.515 0.000 1.125 95 K CB -0.058 32.231 32.500 -0.351 0.000 0.843 95 K HN 0.338 nan 8.250 nan 0.000 0.486 96 L N 0.000 121.137 121.223 -0.143 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 96 L CB 0.000 42.069 42.059 0.016 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502