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 2wg6_1_D DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.301 176.300 0.002 0.000 1.140 34 M CA 0.000 55.301 55.300 0.002 0.000 0.988 34 M CB 0.000 32.601 32.600 0.001 0.000 1.302 35 K N 0.823 121.224 120.400 0.002 0.000 2.057 35 K HA -0.082 4.238 4.320 0.001 0.000 0.206 35 K C 1.589 178.190 176.600 0.002 0.000 1.050 35 K CA 2.095 58.383 56.287 0.002 0.000 0.935 35 K CB -0.137 32.364 32.500 0.001 0.000 0.715 35 K HN 0.653 nan 8.250 nan 0.000 0.439 36 Q N 0.382 120.184 119.800 0.003 0.000 2.061 36 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 36 Q C 2.341 178.344 176.000 0.005 0.000 0.984 36 Q CA 1.435 57.240 55.803 0.004 0.000 0.846 36 Q CB -0.101 28.640 28.738 0.004 0.000 0.902 36 Q HN 0.275 nan 8.270 nan 0.000 0.421 37 L N 0.522 121.748 121.223 0.004 0.000 2.042 37 L HA -0.235 4.106 4.340 0.001 0.000 0.210 37 L C 2.172 179.045 176.870 0.005 0.000 1.076 37 L CA 1.406 56.248 54.840 0.005 0.000 0.749 37 L CB -0.263 41.799 42.059 0.004 0.000 0.893 37 L HN 0.241 nan 8.230 nan 0.000 0.432 38 E N -0.429 119.773 120.200 0.003 0.000 2.152 38 E HA -0.188 4.162 4.350 0.001 0.000 0.192 38 E C 1.689 178.291 176.600 0.004 0.000 0.983 38 E CA 1.010 57.412 56.400 0.002 0.000 0.818 38 E CB 0.006 29.706 29.700 0.000 0.000 0.758 38 E HN 0.466 nan 8.360 nan 0.000 0.467 39 D N 0.803 121.206 120.400 0.005 0.000 2.097 39 D HA -0.153 4.488 4.640 0.001 0.000 0.195 39 D C 1.819 178.125 176.300 0.010 0.000 0.989 39 D CA 1.083 55.087 54.000 0.007 0.000 0.827 39 D CB -0.124 40.680 40.800 0.006 0.000 0.966 39 D HN -0.089 nan 8.370 nan 0.000 0.456 40 K N 0.507 120.912 120.400 0.010 0.000 2.103 40 K HA -0.077 4.243 4.320 0.001 0.000 0.207 40 K C 1.851 178.460 176.600 0.015 0.000 1.048 40 K CA 0.561 56.856 56.287 0.013 0.000 0.930 40 K CB -0.336 32.170 32.500 0.011 0.000 0.716 40 K HN -0.028 nan 8.250 nan 0.000 0.444 41 V N 0.594 120.514 119.914 0.011 0.000 2.427 41 V HA -0.182 3.938 4.120 0.001 0.000 0.248 41 V C 2.266 178.367 176.094 0.012 0.000 1.051 41 V CA 2.021 64.327 62.300 0.011 0.000 1.048 41 V CB -0.368 31.459 31.823 0.006 0.000 0.666 41 V HN 0.465 nan 8.190 nan 0.000 0.456 42 E N 0.160 120.366 120.200 0.010 0.000 2.072 42 E HA -0.263 4.087 4.350 0.001 0.000 0.191 42 E C 2.266 178.880 176.600 0.024 0.000 0.985 42 E CA 1.445 57.851 56.400 0.010 0.000 0.801 42 E CB -0.075 29.628 29.700 0.006 0.000 0.750 42 E HN 0.715 nan 8.360 nan 0.000 0.452 43 E N 0.474 120.691 120.200 0.028 0.000 2.031 43 E HA -0.214 4.136 4.350 0.001 0.000 0.193 43 E C 2.242 178.873 176.600 0.051 0.000 0.994 43 E CA 1.221 57.644 56.400 0.039 0.000 0.800 43 E CB -0.146 29.572 29.700 0.030 0.000 0.752 43 E HN 0.327 nan 8.360 nan 0.000 0.447 44 L N 0.699 121.946 121.223 0.041 0.000 2.191 44 L HA -0.166 4.174 4.340 0.001 0.000 0.212 44 L C 2.622 179.525 176.870 0.055 0.000 1.103 44 L CA 0.552 55.419 54.840 0.045 0.000 0.769 44 L CB -0.252 41.827 42.059 0.033 0.000 0.908 44 L HN 0.269 nan 8.230 nan 0.000 0.438 45 L N -1.320 119.930 121.223 0.045 0.000 2.109 45 L HA -0.169 4.172 4.340 0.001 0.000 0.207 45 L C 2.810 179.724 176.870 0.074 0.000 1.086 45 L CA 0.963 55.830 54.840 0.044 0.000 0.760 45 L CB -0.282 41.784 42.059 0.011 0.000 0.910 45 L HN 0.206 nan 8.230 nan 0.000 0.437 46 S N -0.043 115.709 115.700 0.087 0.000 2.355 46 S HA -0.252 4.219 4.470 0.001 0.000 0.222 46 S C 2.075 176.832 174.600 0.262 0.000 1.031 46 S CA 1.683 59.979 58.200 0.160 0.000 0.993 46 S CB -0.048 63.250 63.200 0.163 0.000 0.859 46 S HN 0.305 nan 8.310 nan 0.000 0.453 47 K N 1.351 121.865 120.400 0.190 0.000 2.032 47 K HA -0.162 4.158 4.320 0.001 0.000 0.209 47 K C 2.270 178.962 176.600 0.153 0.000 1.048 47 K CA 1.695 58.086 56.287 0.174 0.000 0.927 47 K CB -0.458 32.102 32.500 0.099 0.000 0.712 47 K HN 0.432 nan 8.250 nan 0.000 0.441 48 N N -0.142 118.628 118.700 0.117 0.000 2.061 48 N HA -0.249 4.491 4.740 0.001 0.000 0.193 48 N C 1.913 177.485 175.510 0.103 0.000 1.030 48 N CA 1.635 54.742 53.050 0.095 0.000 0.856 48 N CB -0.263 38.272 38.487 0.081 0.000 1.023 48 N HN 0.297 nan 8.380 nan 0.000 0.424 49 Y N 1.317 121.591 120.300 -0.042 0.000 2.128 49 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 49 Y C 2.248 178.049 175.900 -0.166 0.000 1.154 49 Y CA 2.180 60.199 58.100 -0.135 0.000 1.149 49 Y CB -0.923 37.396 38.460 -0.234 0.000 0.976 49 Y HN 0.284 nan 8.280 nan 0.000 0.505 50 H N -0.738 118.321 119.070 -0.019 0.000 2.353 50 H HA -0.143 4.413 4.556 0.000 0.000 0.300 50 H C 2.278 177.547 175.328 -0.099 0.000 1.090 50 H CA 1.956 57.941 56.048 -0.106 0.000 1.327 50 H CB -0.383 29.373 29.762 -0.009 0.000 1.383 50 H HN 0.308 nan 8.280 nan 0.000 0.508 51 L N 0.373 121.630 121.223 0.057 0.000 2.046 51 L HA -0.181 4.159 4.340 0.001 0.000 0.208 51 L C 2.273 179.134 176.870 -0.016 0.000 1.077 51 L CA 1.392 56.248 54.840 0.027 0.000 0.747 51 L CB -0.293 41.794 42.059 0.046 0.000 0.896 51 L HN 0.385 nan 8.230 nan 0.000 0.432 52 E N -0.091 120.078 120.200 -0.052 0.000 2.051 52 E HA -0.205 4.145 4.350 0.001 0.000 0.192 52 E C 1.950 178.479 176.600 -0.118 0.000 0.991 52 E CA 1.172 57.529 56.400 -0.072 0.000 0.799 52 E CB -0.146 29.512 29.700 -0.070 0.000 0.748 52 E HN 0.483 nan 8.360 nan 0.000 0.449 53 N N 0.996 119.562 118.700 -0.224 0.000 2.120 53 N HA -0.194 4.546 4.740 0.001 0.000 0.188 53 N C 1.730 177.182 175.510 -0.097 0.000 1.024 53 N CA 0.946 53.872 53.050 -0.206 0.000 0.852 53 N CB -0.267 38.025 38.487 -0.325 0.000 1.003 53 N HN 0.274 nan 8.380 nan 0.000 0.424 54 E N 0.590 120.753 120.200 -0.063 0.000 2.058 54 E HA -0.115 4.235 4.350 0.001 0.000 0.194 54 E C 1.771 178.361 176.600 -0.016 0.000 0.997 54 E CA 0.888 57.273 56.400 -0.025 0.000 0.801 54 E CB 0.177 29.874 29.700 -0.005 0.000 0.746 54 E HN 0.021 nan 8.360 nan 0.000 0.450 55 V N 0.879 120.787 119.914 -0.010 0.000 2.427 55 V HA -0.230 3.891 4.120 0.001 0.000 0.248 55 V C 2.307 178.403 176.094 0.003 0.000 1.051 55 V CA 1.623 63.931 62.300 0.013 0.000 1.048 55 V CB -0.543 31.307 31.823 0.046 0.000 0.666 55 V HN 0.408 nan 8.190 nan 0.000 0.456 56 A N -0.064 122.744 122.820 -0.021 0.000 1.898 56 A HA -0.203 4.117 4.320 0.001 0.000 0.216 56 A C 2.387 179.958 177.584 -0.021 0.000 1.181 56 A CA 1.659 53.681 52.037 -0.025 0.000 0.620 56 A CB -0.460 18.513 19.000 -0.044 0.000 0.819 56 A HN 0.476 nan 8.150 nan 0.000 0.442 57 R N -0.549 119.935 120.500 -0.026 0.000 2.080 57 R HA -0.091 4.250 4.340 0.001 0.000 0.236 57 R C 2.086 178.377 176.300 -0.015 0.000 1.137 57 R CA 1.645 57.733 56.100 -0.021 0.000 0.943 57 R CB -0.649 29.638 30.300 -0.021 0.000 0.846 57 R HN 0.512 nan 8.270 nan 0.000 0.431 58 L N 0.188 121.404 121.223 -0.011 0.000 2.127 58 L HA -0.195 4.145 4.340 0.001 0.000 0.211 58 L C 2.269 179.136 176.870 -0.006 0.000 1.089 58 L CA 1.437 56.272 54.840 -0.009 0.000 0.757 58 L CB -0.266 41.791 42.059 -0.004 0.000 0.899 58 L HN 0.191 nan 8.230 nan 0.000 0.434 59 R N -0.663 119.837 120.500 0.000 0.000 2.300 59 R HA 0.060 4.400 4.340 0.001 0.000 0.199 59 R C 1.130 177.428 176.300 -0.003 0.000 0.920 59 R CA 0.095 56.198 56.100 0.005 0.000 1.046 59 R CB 0.237 30.548 30.300 0.018 0.000 0.984 59 R HN 0.302 nan 8.270 nan 0.000 0.493 60 S N 0.535 116.230 115.700 -0.009 0.000 2.603 60 S HA 0.433 4.903 4.470 0.001 0.000 0.268 60 S C 0.377 174.970 174.600 -0.011 0.000 1.317 60 S CA -0.708 57.486 58.200 -0.011 0.000 1.012 60 S CB 1.377 64.569 63.200 -0.013 0.000 0.926 60 S HN 0.206 nan 8.310 nan 0.000 0.539 61 A N 2.636 125.450 122.820 -0.010 0.000 2.386 61 A HA 0.584 4.904 4.320 0.001 0.000 0.248 61 A C -1.858 175.719 177.584 -0.011 0.000 1.082 61 A CA -1.306 50.725 52.037 -0.010 0.000 0.789 61 A CB -0.822 18.173 19.000 -0.008 0.000 1.025 61 A HN 0.846 nan 8.150 nan 0.000 0.490 62 P HA 0.504 nan 4.420 nan 0.000 0.279 62 P C -1.165 176.125 177.300 -0.016 0.000 1.239 62 P CA -0.004 63.089 63.100 -0.012 0.000 0.789 62 P CB 0.781 32.474 31.700 -0.011 0.000 0.933 63 L N 1.893 123.107 121.223 -0.016 0.000 2.370 63 L HA 0.442 4.782 4.340 0.001 0.000 0.266 63 L C -0.101 176.757 176.870 -0.020 0.000 1.002 63 L CA -1.362 53.466 54.840 -0.020 0.000 0.818 63 L CB 1.943 43.992 42.059 -0.016 0.000 1.325 63 L HN 0.223 nan 8.230 nan 0.000 0.418 64 L N 2.127 123.332 121.223 -0.029 0.000 2.350 64 L HA 0.464 4.805 4.340 0.001 0.000 0.275 64 L C -0.283 176.577 176.870 -0.018 0.000 1.099 64 L CA 0.009 54.833 54.840 -0.026 0.000 0.808 64 L CB 1.657 43.690 42.059 -0.044 0.000 1.149 64 L HN 0.242 nan 8.230 nan 0.000 0.442 65 V N 4.486 124.396 119.914 -0.007 0.000 2.607 65 V HA 0.827 4.948 4.120 0.001 0.000 0.289 65 V C 0.670 176.769 176.094 0.008 0.000 1.053 65 V CA 0.244 62.544 62.300 0.001 0.000 0.996 65 V CB 0.835 32.661 31.823 0.005 0.000 0.995 65 V HN 0.988 nan 8.190 nan 0.000 0.476 66 G N 2.636 111.443 108.800 0.012 0.000 2.721 66 G HA2 0.655 4.616 3.960 0.001 0.000 0.296 66 G HA3 0.655 4.616 3.960 0.001 0.000 0.296 66 G C -1.854 173.061 174.900 0.025 0.000 1.383 66 G CA -0.504 44.612 45.100 0.026 0.000 0.788 66 G HN 0.540 nan 8.290 nan 0.000 0.500 67 V N 0.316 120.249 119.914 0.032 0.000 2.531 67 V HA 0.418 4.538 4.120 0.001 0.000 0.301 67 V C 0.200 176.312 176.094 0.030 0.000 1.034 67 V CA -0.723 61.593 62.300 0.026 0.000 0.865 67 V CB 1.564 33.401 31.823 0.024 0.000 0.995 67 V HN 0.636 nan 8.190 nan 0.000 0.424 68 V N 3.645 123.573 119.914 0.024 0.000 2.673 68 V HA 0.096 4.216 4.120 0.001 0.000 0.303 68 V C 1.344 177.451 176.094 0.022 0.000 1.046 68 V CA 1.328 63.643 62.300 0.024 0.000 1.126 68 V CB 1.346 33.180 31.823 0.019 0.000 0.934 68 V HN 1.094 nan 8.190 nan 0.000 0.487 69 S N 2.571 118.286 115.700 0.024 0.000 2.591 69 S HA 0.172 4.642 4.470 0.001 0.000 0.235 69 S C 0.217 174.826 174.600 0.014 0.000 1.074 69 S CA 0.680 58.892 58.200 0.019 0.000 0.925 69 S CB 0.172 63.383 63.200 0.019 0.000 0.818 69 S HN 1.060 nan 8.310 nan 0.000 0.535 70 D N -0.739 119.671 120.400 0.015 0.000 2.710 70 D HA 0.386 5.026 4.640 0.001 0.000 0.276 70 D C -1.257 175.051 176.300 0.013 0.000 1.267 70 D CA -0.758 53.249 54.000 0.011 0.000 0.772 70 D CB 0.458 41.263 40.800 0.008 0.000 1.299 70 D HN 0.139 nan 8.370 nan 0.000 0.421 71 I N 0.499 121.074 120.570 0.009 0.000 2.465 71 I HA 0.371 4.542 4.170 0.001 0.000 0.291 71 I C -0.506 175.615 176.117 0.006 0.000 1.014 71 I CA -0.809 60.496 61.300 0.009 0.000 1.093 71 I CB 1.406 39.410 38.000 0.007 0.000 1.267 71 I HN 0.404 nan 8.210 nan 0.000 0.431 72 L N 3.777 125.004 121.223 0.007 0.000 2.343 72 L HA 0.381 4.721 4.340 0.001 0.000 0.275 72 L C 1.759 178.631 176.870 0.003 0.000 1.056 72 L CA -0.253 54.590 54.840 0.005 0.000 0.804 72 L CB 1.333 43.396 42.059 0.006 0.000 1.203 72 L HN 0.851 nan 8.230 nan 0.000 0.440 73 E N 1.788 121.989 120.200 0.002 0.000 2.113 73 E HA -0.303 4.048 4.350 0.001 0.000 0.210 73 E C 1.229 177.829 176.600 -0.000 0.000 1.040 73 E CA 2.136 58.536 56.400 0.000 0.000 0.847 73 E CB -0.949 28.751 29.700 0.000 0.000 0.755 73 E HN 0.909 nan 8.360 nan 0.000 0.459 74 D N -1.465 118.935 120.400 -0.000 0.000 2.378 74 D HA 0.214 4.854 4.640 0.001 0.000 0.227 74 D C 1.470 177.768 176.300 -0.003 0.000 1.012 74 D CA 1.097 55.096 54.000 -0.002 0.000 0.905 74 D CB -0.344 40.455 40.800 -0.001 0.000 0.895 74 D HN 1.142 nan 8.370 nan 0.000 0.532 75 G N 0.407 109.206 108.800 -0.002 0.000 2.176 75 G HA2 -0.324 3.636 3.960 0.001 0.000 0.253 75 G HA3 -0.324 3.636 3.960 0.001 0.000 0.253 75 G C 0.291 175.190 174.900 -0.002 0.000 0.979 75 G CA -0.033 45.065 45.100 -0.004 0.000 0.641 75 G HN 0.468 nan 8.290 nan 0.000 0.530 76 R N -0.569 119.933 120.500 0.002 0.000 2.560 76 R HA 0.608 4.948 4.340 0.001 0.000 0.270 76 R C -0.049 176.259 176.300 0.013 0.000 1.074 76 R CA -0.331 55.773 56.100 0.007 0.000 1.140 76 R CB 1.399 31.706 30.300 0.012 0.000 1.073 76 R HN 0.113 nan 8.270 nan 0.000 0.527 77 V N 1.927 121.853 119.914 0.019 0.000 2.604 77 V HA 0.265 4.386 4.120 0.001 0.000 0.305 77 V C -0.249 175.869 176.094 0.039 0.000 1.043 77 V CA -0.966 61.349 62.300 0.024 0.000 0.888 77 V CB 2.035 33.870 31.823 0.021 0.000 0.995 77 V HN 0.431 nan 8.190 nan 0.000 0.429 78 V N 5.227 125.163 119.914 0.037 0.000 2.432 78 V HA 0.441 4.561 4.120 0.001 0.000 0.271 78 V C 0.054 176.182 176.094 0.057 0.000 1.046 78 V CA -0.268 62.062 62.300 0.049 0.000 0.945 78 V CB 1.423 33.264 31.823 0.029 0.000 0.992 78 V HN 0.756 nan 8.190 nan 0.000 0.471 79 V N 2.446 122.416 119.914 0.092 0.000 2.680 79 V HA 0.639 4.760 4.120 0.001 0.000 0.309 79 V C -0.402 175.768 176.094 0.127 0.000 1.052 79 V CA -1.174 61.182 62.300 0.094 0.000 0.908 79 V CB 1.712 33.590 31.823 0.091 0.000 1.001 79 V HN 0.791 nan 8.190 nan 0.000 0.431 80 K N 3.291 123.746 120.400 0.090 0.000 2.262 80 K HA 0.490 4.811 4.320 0.001 0.000 0.282 80 K C 0.422 177.090 176.600 0.114 0.000 1.066 80 K CA -0.069 56.277 56.287 0.097 0.000 0.901 80 K CB 0.950 33.481 32.500 0.051 0.000 1.089 80 K HN 1.120 nan 8.250 nan 0.000 0.476 81 S N 2.179 117.987 115.700 0.179 0.000 2.580 81 S HA 0.011 4.481 4.470 0.001 0.000 0.274 81 S C 1.149 175.803 174.600 0.089 0.000 1.329 81 S CA -0.249 58.028 58.200 0.129 0.000 1.036 81 S CB 1.550 64.845 63.200 0.158 0.000 0.919 81 S HN 0.686 nan 8.310 nan 0.000 0.515 82 S N 0.715 116.448 115.700 0.054 0.000 2.469 82 S HA -0.143 4.328 4.470 0.001 0.000 0.238 82 S C 1.718 176.345 174.600 0.045 0.000 0.998 82 S CA 1.061 59.285 58.200 0.040 0.000 0.957 82 S CB -1.490 61.725 63.200 0.025 0.000 0.764 82 S HN 1.075 nan 8.310 nan 0.000 0.514 83 T N -2.417 112.174 114.554 0.061 0.000 3.163 83 T HA 0.420 4.770 4.350 0.001 0.000 0.260 83 T C 1.573 176.318 174.700 0.076 0.000 1.156 83 T CA 1.110 63.250 62.100 0.066 0.000 1.072 83 T CB -0.545 68.369 68.868 0.077 0.000 0.937 83 T HN 1.008 nan 8.240 nan 0.000 0.528 84 G N 1.408 110.254 108.800 0.076 0.000 3.047 84 G HA2 -0.124 3.836 3.960 0.001 0.000 0.203 84 G HA3 -0.124 3.836 3.960 0.001 0.000 0.203 84 G C -2.356 172.570 174.900 0.043 0.000 1.444 84 G CA -0.327 44.804 45.100 0.052 0.000 1.020 84 G HN 0.665 nan 8.290 nan 0.000 0.563 85 P HA 0.466 nan 4.420 nan 0.000 0.273 85 P C -0.460 176.778 177.300 -0.103 0.000 1.250 85 P CA 0.072 63.113 63.100 -0.097 0.000 0.793 85 P CB 0.531 32.079 31.700 -0.252 0.000 1.011 86 K N 0.452 120.676 120.400 -0.293 0.000 2.156 86 K HA 0.645 4.966 4.320 0.001 0.000 0.254 86 K C -0.783 175.524 176.600 -0.488 0.000 0.950 86 K CA -0.338 55.840 56.287 -0.181 0.000 0.849 86 K CB 1.074 33.517 32.500 -0.096 0.000 1.100 86 K HN 0.327 nan 8.250 nan 0.000 0.434 87 F N -0.145 119.804 119.950 -0.002 0.000 2.613 87 F HA 0.333 4.858 4.527 -0.004 0.000 0.314 87 F C -0.468 175.330 175.800 -0.003 0.000 1.075 87 F CA -1.117 56.882 58.000 -0.002 0.000 0.945 87 F CB 1.639 40.638 39.000 -0.002 0.000 1.310 87 F HN 0.024 nan 8.300 nan 0.000 0.467 88 V N 3.372 123.406 119.914 0.199 0.000 2.370 88 V HA 0.687 4.807 4.120 0.001 0.000 0.279 88 V C -0.506 175.657 176.094 0.113 0.000 1.029 88 V CA -0.620 61.748 62.300 0.115 0.000 0.870 88 V CB 1.295 33.155 31.823 0.063 0.000 0.984 88 V HN 0.645 nan 8.190 nan 0.000 0.451 89 V N 2.520 122.480 119.914 0.076 0.000 3.141 89 V HA 0.729 4.849 4.120 0.001 0.000 0.312 89 V C -0.336 175.768 176.094 0.017 0.000 1.157 89 V CA -0.885 61.440 62.300 0.042 0.000 1.041 89 V CB 2.296 34.132 31.823 0.023 0.000 1.071 89 V HN 0.645 nan 8.190 nan 0.000 0.441 90 N N 0.657 119.357 118.700 0.000 0.000 2.405 90 N HA 0.689 5.430 4.740 0.001 0.000 0.269 90 N C -0.331 175.170 175.510 -0.015 0.000 1.249 90 N CA 0.534 53.578 53.050 -0.010 0.000 0.974 90 N CB 1.704 40.181 38.487 -0.016 0.000 1.204 90 N HN 1.192 nan 8.380 nan 0.000 0.565 91 T N -3.076 111.464 114.554 -0.024 0.000 2.903 91 T HA 0.359 4.709 4.350 0.001 0.000 0.299 91 T C -0.142 174.531 174.700 -0.044 0.000 1.093 91 T CA -0.869 61.216 62.100 -0.025 0.000 1.002 91 T CB 1.175 70.030 68.868 -0.022 0.000 1.127 91 T HN 0.315 nan 8.240 nan 0.000 0.488 92 S N 0.690 116.368 115.700 -0.036 0.000 2.572 92 S HA 0.061 4.531 4.470 0.001 0.000 0.279 92 S C 1.521 176.040 174.600 -0.135 0.000 1.341 92 S CA -0.042 58.120 58.200 -0.064 0.000 1.043 92 S CB 0.447 63.657 63.200 0.015 0.000 0.887 92 S HN 0.907 nan 8.310 nan 0.000 0.516 93 Q N 2.576 122.192 119.800 -0.307 0.000 2.488 93 Q HA -0.079 4.261 4.340 0.001 0.000 0.211 93 Q C -0.181 175.610 176.000 -0.349 0.000 0.967 93 Q CA 1.285 56.864 55.803 -0.374 0.000 0.926 93 Q CB -0.310 28.127 28.738 -0.501 0.000 0.992 93 Q HN 0.897 nan 8.270 nan 0.000 0.506 94 Y N 0.593 120.892 120.300 -0.003 0.000 2.625 94 Y HA 0.426 4.979 4.550 0.004 0.000 0.285 94 Y C 0.249 176.147 175.900 -0.002 0.000 1.168 94 Y CA -0.993 57.106 58.100 -0.003 0.000 1.250 94 Y CB 0.240 38.698 38.460 -0.003 0.000 1.130 94 Y HN 0.034 nan 8.280 nan 0.000 0.526 95 I N 0.892 121.513 120.570 0.085 0.000 2.499 95 I HA 0.062 4.233 4.170 0.001 0.000 0.296 95 I C 0.542 176.688 176.117 0.048 0.000 0.992 95 I CA -0.370 60.965 61.300 0.059 0.000 1.297 95 I CB 0.966 38.982 38.000 0.027 0.000 1.410 95 I HN 0.217 nan 8.210 nan 0.000 0.507 96 N N 3.470 122.195 118.700 0.041 0.000 2.402 96 N HA -0.034 4.706 4.740 0.001 0.000 0.252 96 N C 0.742 176.264 175.510 0.020 0.000 1.118 96 N CA -0.043 53.026 53.050 0.031 0.000 0.945 96 N CB 0.877 39.380 38.487 0.027 0.000 1.147 96 N HN 0.485 nan 8.380 nan 0.000 0.495 97 E N 2.480 122.690 120.200 0.015 0.000 2.160 97 E HA -0.237 4.114 4.350 0.001 0.000 0.195 97 E C 1.431 178.037 176.600 0.009 0.000 0.991 97 E CA 1.348 57.754 56.400 0.009 0.000 0.810 97 E CB -0.184 29.519 29.700 0.005 0.000 0.742 97 E HN 0.823 nan 8.360 nan 0.000 0.466 98 E N 0.217 120.424 120.200 0.011 0.000 2.130 98 E HA -0.250 4.100 4.350 0.001 0.000 0.196 98 E C 1.858 178.464 176.600 0.010 0.000 0.998 98 E CA 1.723 58.129 56.400 0.010 0.000 0.806 98 E CB -0.039 29.667 29.700 0.010 0.000 0.738 98 E HN 0.509 nan 8.360 nan 0.000 0.459 99 E N -0.170 120.037 120.200 0.011 0.000 2.442 99 E HA 0.052 4.402 4.350 0.001 0.000 0.195 99 E C 0.284 176.890 176.600 0.010 0.000 1.030 99 E CA -0.175 56.231 56.400 0.011 0.000 0.869 99 E CB 0.238 29.945 29.700 0.012 0.000 0.857 99 E HN 0.240 nan 8.360 nan 0.000 0.505 100 L N 3.231 124.460 121.223 0.010 0.000 2.404 100 L HA 0.133 4.473 4.340 0.001 0.000 0.277 100 L C -0.266 176.610 176.870 0.009 0.000 1.184 100 L CA 0.134 54.980 54.840 0.010 0.000 1.013 100 L CB -0.430 41.635 42.059 0.009 0.000 1.318 100 L HN 0.036 nan 8.230 nan 0.000 0.435 101 K N 3.342 123.748 120.400 0.009 0.000 2.522 101 K HA 0.635 4.956 4.320 0.001 0.000 0.275 101 K C -2.980 173.626 176.600 0.010 0.000 1.006 101 K CA -2.153 54.139 56.287 0.009 0.000 0.890 101 K CB 1.165 33.670 32.500 0.007 0.000 1.475 101 K HN -0.088 nan 8.250 nan 0.000 0.441 102 P HA -0.064 nan 4.420 nan 0.000 0.263 102 P C 0.615 177.920 177.300 0.009 0.000 1.168 102 P CA 2.145 65.251 63.100 0.010 0.000 0.759 102 P CB 0.268 31.973 31.700 0.008 0.000 0.782 103 G N 1.903 110.710 108.800 0.011 0.000 2.234 103 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 103 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 103 G C 0.485 175.392 174.900 0.011 0.000 0.987 103 G CA 0.049 45.155 45.100 0.011 0.000 0.625 103 G HN 0.870 nan 8.290 nan 0.000 0.532 104 A N 0.499 123.326 122.820 0.011 0.000 2.520 104 A HA 0.573 4.894 4.320 0.001 0.000 0.245 104 A C 0.791 178.383 177.584 0.012 0.000 1.072 104 A CA 0.812 52.856 52.037 0.011 0.000 0.761 104 A CB 0.129 19.136 19.000 0.011 0.000 1.004 104 A HN 0.737 nan 8.150 nan 0.000 0.499 105 R N 1.445 121.952 120.500 0.011 0.000 2.438 105 R HA 0.453 4.793 4.340 0.001 0.000 0.287 105 R C -0.354 175.952 176.300 0.010 0.000 1.077 105 R CA 0.026 56.133 56.100 0.011 0.000 1.034 105 R CB 0.451 30.757 30.300 0.009 0.000 0.993 105 R HN 0.750 nan 8.270 nan 0.000 0.459 106 V N 0.230 120.150 119.914 0.010 0.000 3.102 106 V HA 0.870 4.990 4.120 0.001 0.000 0.312 106 V C -0.908 175.187 176.094 0.003 0.000 1.135 106 V CA -1.186 61.119 62.300 0.008 0.000 1.022 106 V CB 1.907 33.735 31.823 0.008 0.000 1.056 106 V HN 0.846 nan 8.190 nan 0.000 0.436 107 A N 3.152 125.972 122.820 -0.001 0.000 2.287 107 A HA 0.872 5.193 4.320 0.001 0.000 0.317 107 A C -0.694 176.881 177.584 -0.015 0.000 1.220 107 A CA -0.604 51.429 52.037 -0.006 0.000 0.835 107 A CB 0.477 19.475 19.000 -0.003 0.000 1.180 107 A HN 0.935 nan 8.150 nan 0.000 0.500 108 L N 2.903 124.109 121.223 -0.028 0.000 2.322 108 L HA 0.392 4.733 4.340 0.001 0.000 0.281 108 L C 0.617 177.454 176.870 -0.056 0.000 1.014 108 L CA -0.972 53.838 54.840 -0.050 0.000 0.815 108 L CB 1.391 43.403 42.059 -0.078 0.000 1.247 108 L HN 0.808 nan 8.230 nan 0.000 0.421 109 N N 2.274 120.941 118.700 -0.056 0.000 2.353 109 N HA -0.098 4.643 4.740 0.001 0.000 0.248 109 N C 0.473 175.933 175.510 -0.083 0.000 1.240 109 N CA 0.561 53.577 53.050 -0.057 0.000 0.862 109 N CB 1.175 39.632 38.487 -0.051 0.000 1.086 109 N HN 0.748 nan 8.380 nan 0.000 0.453 110 Q N 1.598 121.356 119.800 -0.070 0.000 2.187 110 Q HA -0.116 4.225 4.340 0.001 0.000 0.199 110 Q C 1.146 177.089 176.000 -0.095 0.000 0.957 110 Q CA 1.048 56.803 55.803 -0.081 0.000 0.857 110 Q CB 0.249 28.955 28.738 -0.052 0.000 0.929 110 Q HN 0.617 nan 8.270 nan 0.000 0.453 111 Q N -0.856 118.899 119.800 -0.075 0.000 2.020 111 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 111 Q C 1.943 177.888 176.000 -0.091 0.000 0.974 111 Q CA 2.060 57.823 55.803 -0.068 0.000 0.829 111 Q CB -0.174 28.538 28.738 -0.044 0.000 0.894 111 Q HN 0.469 nan 8.270 nan 0.000 0.433 112 T N -3.068 111.428 114.554 -0.097 0.000 3.022 112 T HA 0.261 4.611 4.350 0.001 0.000 0.250 112 T C 0.823 175.426 174.700 -0.161 0.000 1.060 112 T CA -0.007 62.032 62.100 -0.101 0.000 1.013 112 T CB 0.160 68.990 68.868 -0.063 0.000 0.982 112 T HN 0.236 nan 8.240 nan 0.000 0.508 113 L N -0.503 120.599 121.223 -0.203 0.000 4.625 113 L HA -0.196 4.144 4.340 0.001 0.000 0.428 113 L C 0.970 177.761 176.870 -0.131 0.000 1.129 113 L CA 0.024 54.718 54.840 -0.245 0.000 0.978 113 L CB -2.576 39.175 42.059 -0.514 0.000 2.043 113 L HN 0.588 nan 8.230 nan 0.000 0.847 114 A N 0.587 123.355 122.820 -0.086 0.000 2.531 114 A HA 0.372 4.693 4.320 0.001 0.000 0.236 114 A C 0.477 178.038 177.584 -0.038 0.000 1.062 114 A CA 0.103 52.111 52.037 -0.049 0.000 0.760 114 A CB 0.096 19.073 19.000 -0.038 0.000 0.995 114 A HN 0.289 nan 8.150 nan 0.000 0.501 115 I N 3.154 123.711 120.570 -0.023 0.000 2.396 115 I HA 0.079 4.250 4.170 0.001 0.000 0.289 115 I C 0.707 176.821 176.117 -0.005 0.000 1.056 115 I CA -0.081 61.212 61.300 -0.012 0.000 1.365 115 I CB 1.095 39.093 38.000 -0.003 0.000 1.407 115 I HN 0.449 nan 8.210 nan 0.000 0.509 116 V N 5.528 125.442 119.914 0.000 0.000 3.212 116 V HA 0.134 4.254 4.120 0.001 0.000 0.244 116 V C 0.360 176.470 176.094 0.027 0.000 1.151 116 V CA 0.647 62.956 62.300 0.014 0.000 1.119 116 V CB -0.132 31.695 31.823 0.007 0.000 0.838 116 V HN 0.786 nan 8.190 nan 0.000 0.470 117 N N -1.403 117.308 118.700 0.018 0.000 2.367 117 N HA 0.474 5.215 4.740 0.001 0.000 0.278 117 N C -1.300 174.219 175.510 0.015 0.000 1.117 117 N CA -0.470 52.593 53.050 0.021 0.000 0.867 117 N CB 3.075 41.571 38.487 0.014 0.000 1.649 117 N HN -0.112 nan 8.380 nan 0.000 0.479 118 V N 2.265 122.190 119.914 0.017 0.000 2.583 118 V HA 0.336 4.457 4.120 0.001 0.000 0.287 118 V C -0.198 175.902 176.094 0.011 0.000 1.051 118 V CA -0.345 61.964 62.300 0.013 0.000 1.010 118 V CB 0.741 32.572 31.823 0.014 0.000 0.988 118 V HN 0.429 nan 8.190 nan 0.000 0.478 119 L N 6.824 128.052 121.223 0.009 0.000 2.334 119 L HA 0.646 4.986 4.340 0.001 0.000 0.270 119 L C -1.642 175.233 176.870 0.007 0.000 1.018 119 L CA -1.885 52.959 54.840 0.007 0.000 0.811 119 L CB 0.980 43.043 42.059 0.006 0.000 1.271 119 L HN 0.478 nan 8.230 nan 0.000 0.443 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.006 0.000 0.800 120 P CB 0.000 31.703 31.700 0.005 0.000 0.726