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 2wg5_1_L DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL 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 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.000 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 1.535 121.935 120.400 -0.000 0.000 2.362 35 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 35 K C 2.097 178.697 176.600 -0.001 0.000 1.046 35 K CA 1.582 57.869 56.287 -0.001 0.000 0.952 35 K CB -1.466 31.033 32.500 -0.002 0.000 0.753 35 K HN 0.752 nan 8.250 nan 0.000 0.466 36 Q N 0.762 120.562 119.800 -0.000 0.000 2.234 36 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 36 Q C 2.067 178.067 176.000 0.001 0.000 0.980 36 Q CA 1.881 57.684 55.803 0.000 0.000 0.869 36 Q CB -0.798 27.940 28.738 0.001 0.000 0.912 36 Q HN 0.546 nan 8.270 nan 0.000 0.436 37 L N -0.838 120.385 121.223 0.001 0.000 2.307 37 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 37 L C 2.360 179.231 176.870 0.002 0.000 1.099 37 L CA 1.039 55.880 54.840 0.002 0.000 0.816 37 L CB -0.130 41.930 42.059 0.002 0.000 0.952 37 L HN 0.506 nan 8.230 nan 0.000 0.455 38 E N 0.211 120.411 120.200 0.000 0.000 2.107 38 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 38 E C 1.528 178.128 176.600 -0.001 0.000 0.982 38 E CA 1.058 57.458 56.400 -0.001 0.000 0.809 38 E CB 0.166 29.864 29.700 -0.002 0.000 0.756 38 E HN 0.382 nan 8.360 nan 0.000 0.459 39 D N 0.398 120.798 120.400 -0.001 0.000 2.117 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 39 D C 1.792 178.093 176.300 0.001 0.000 0.982 39 D CA 0.997 54.996 54.000 -0.001 0.000 0.828 39 D CB -0.059 40.741 40.800 -0.001 0.000 0.967 39 D HN -0.082 nan 8.370 nan 0.000 0.464 40 K N 0.608 121.010 120.400 0.003 0.000 2.057 40 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 40 K C 1.880 178.485 176.600 0.008 0.000 1.050 40 K CA 0.537 56.827 56.287 0.005 0.000 0.935 40 K CB -0.403 32.100 32.500 0.005 0.000 0.715 40 K HN -0.060 nan 8.250 nan 0.000 0.439 41 V N 1.108 121.025 119.914 0.006 0.000 2.332 41 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 41 V C 2.353 178.452 176.094 0.009 0.000 1.055 41 V CA 2.286 64.591 62.300 0.008 0.000 1.038 41 V CB -0.478 31.349 31.823 0.005 0.000 0.651 41 V HN 0.525 nan 8.190 nan 0.000 0.450 42 E N 0.105 120.307 120.200 0.004 0.000 2.072 42 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 42 E C 2.263 178.867 176.600 0.008 0.000 0.985 42 E CA 1.467 57.867 56.400 0.000 0.000 0.801 42 E CB -0.169 29.528 29.700 -0.006 0.000 0.750 42 E HN 0.714 nan 8.360 nan 0.000 0.452 43 E N 0.371 120.577 120.200 0.009 0.000 2.058 43 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 43 E C 2.184 178.799 176.600 0.024 0.000 0.997 43 E CA 1.230 57.638 56.400 0.013 0.000 0.801 43 E CB -0.063 29.642 29.700 0.008 0.000 0.746 43 E HN 0.368 nan 8.360 nan 0.000 0.450 44 L N 0.478 121.716 121.223 0.025 0.000 2.156 44 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 44 L C 2.560 179.460 176.870 0.050 0.000 1.095 44 L CA 0.380 55.241 54.840 0.035 0.000 0.770 44 L CB -0.183 41.893 42.059 0.029 0.000 0.914 44 L HN 0.234 nan 8.230 nan 0.000 0.439 45 L N -1.122 120.128 121.223 0.045 0.000 2.093 45 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 45 L C 2.828 179.754 176.870 0.094 0.000 1.085 45 L CA 1.084 55.959 54.840 0.058 0.000 0.755 45 L CB -0.326 41.750 42.059 0.028 0.000 0.904 45 L HN 0.228 nan 8.230 nan 0.000 0.435 46 S N 0.006 115.751 115.700 0.075 0.000 2.356 46 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 46 S C 2.041 176.736 174.600 0.159 0.000 1.032 46 S CA 1.870 60.135 58.200 0.109 0.000 1.005 46 S CB -0.028 63.207 63.200 0.059 0.000 0.867 46 S HN 0.243 nan 8.310 nan 0.000 0.449 47 K N 2.116 122.581 120.400 0.107 0.000 2.057 47 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 47 K C 2.140 178.831 176.600 0.152 0.000 1.049 47 K CA 1.763 58.118 56.287 0.113 0.000 0.931 47 K CB -0.624 31.916 32.500 0.066 0.000 0.714 47 K HN 0.451 nan 8.250 nan 0.000 0.440 48 N N -0.626 118.150 118.700 0.128 0.000 2.061 48 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 48 N C 1.835 177.429 175.510 0.141 0.000 1.030 48 N CA 1.729 54.850 53.050 0.117 0.000 0.856 48 N CB -0.241 38.307 38.487 0.102 0.000 1.023 48 N HN 0.336 nan 8.380 nan 0.000 0.424 49 Y N 0.916 121.251 120.300 0.058 0.000 2.181 49 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 49 Y C 2.650 178.586 175.900 0.060 0.000 1.146 49 Y CA 2.368 60.497 58.100 0.048 0.000 1.164 49 Y CB -0.912 37.575 38.460 0.045 0.000 0.982 49 Y HN 0.307 nan 8.280 nan 0.000 0.515 50 H N -0.463 118.619 119.070 0.020 0.000 2.357 50 H HA -0.123 4.432 4.556 -0.000 0.000 0.301 50 H C 1.973 177.254 175.328 -0.079 0.000 1.082 50 H CA 2.302 58.316 56.048 -0.057 0.000 1.342 50 H CB -0.430 29.348 29.762 0.025 0.000 1.389 50 H HN 0.388 nan 8.280 nan 0.000 0.511 51 L N 0.227 121.436 121.223 -0.023 0.000 2.046 51 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 51 L C 2.513 179.310 176.870 -0.122 0.000 1.077 51 L CA 1.689 56.487 54.840 -0.070 0.000 0.747 51 L CB -0.415 41.673 42.059 0.048 0.000 0.896 51 L HN 0.444 nan 8.230 nan 0.000 0.432 52 E N -0.008 120.128 120.200 -0.107 0.000 2.085 52 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 52 E C 1.959 178.446 176.600 -0.187 0.000 0.994 52 E CA 1.177 57.508 56.400 -0.116 0.000 0.801 52 E CB -0.087 29.552 29.700 -0.100 0.000 0.743 52 E HN 0.469 nan 8.360 nan 0.000 0.453 53 N N 0.918 119.431 118.700 -0.310 0.000 2.084 53 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 53 N C 1.725 177.089 175.510 -0.245 0.000 1.030 53 N CA 1.004 53.866 53.050 -0.312 0.000 0.849 53 N CB -0.316 37.920 38.487 -0.418 0.000 1.012 53 N HN 0.265 nan 8.380 nan 0.000 0.423 54 E N 0.708 120.723 120.200 -0.308 0.000 2.058 54 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 54 E C 1.783 178.305 176.600 -0.131 0.000 0.997 54 E CA 1.091 57.349 56.400 -0.237 0.000 0.801 54 E CB 0.110 29.628 29.700 -0.304 0.000 0.746 54 E HN 0.015 nan 8.360 nan 0.000 0.450 55 V N 1.170 121.021 119.914 -0.105 0.000 2.295 55 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 55 V C 2.459 178.532 176.094 -0.036 0.000 1.049 55 V CA 1.834 64.110 62.300 -0.041 0.000 1.024 55 V CB -0.887 30.945 31.823 0.014 0.000 0.648 55 V HN 0.477 nan 8.190 nan 0.000 0.447 56 A N -0.188 122.596 122.820 -0.059 0.000 1.917 56 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 56 A C 2.355 179.908 177.584 -0.052 0.000 1.182 56 A CA 2.358 54.363 52.037 -0.053 0.000 0.633 56 A CB -0.575 18.380 19.000 -0.075 0.000 0.819 56 A HN 0.481 nan 8.150 nan 0.000 0.448 57 R N -0.680 119.778 120.500 -0.070 0.000 2.073 57 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 57 R C 2.051 178.323 176.300 -0.046 0.000 1.134 57 R CA 1.525 57.590 56.100 -0.059 0.000 0.952 57 R CB -0.462 29.795 30.300 -0.073 0.000 0.850 57 R HN 0.552 nan 8.270 nan 0.000 0.433 58 L N -0.175 121.020 121.223 -0.046 0.000 2.131 58 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 58 L C 2.036 178.890 176.870 -0.027 0.000 1.092 58 L CA 1.381 56.198 54.840 -0.037 0.000 0.759 58 L CB -0.161 41.876 42.059 -0.037 0.000 0.903 58 L HN 0.156 nan 8.230 nan 0.000 0.435 59 R N -1.168 119.321 120.500 -0.019 0.000 2.334 59 R HA 0.103 4.443 4.340 -0.000 0.000 0.216 59 R C 0.876 177.169 176.300 -0.013 0.000 0.905 59 R CA -0.153 55.942 56.100 -0.008 0.000 1.064 59 R CB 0.375 30.684 30.300 0.014 0.000 1.046 59 R HN 0.097 nan 8.270 nan 0.000 0.508 60 S N 1.682 117.369 115.700 -0.021 0.000 2.580 60 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 60 S C -2.204 172.384 174.600 -0.019 0.000 1.329 60 S CA -1.519 56.669 58.200 -0.021 0.000 1.036 60 S CB 0.760 63.944 63.200 -0.026 0.000 0.919 60 S HN -0.108 nan 8.310 nan 0.000 0.515 61 P HA 0.183 nan 4.420 nan 0.000 0.269 61 P C -2.417 174.872 177.300 -0.018 0.000 1.217 61 P CA -0.852 62.239 63.100 -0.016 0.000 0.783 61 P CB -0.276 31.416 31.700 -0.013 0.000 0.898 62 P HA 0.230 nan 4.420 nan 0.000 0.280 62 P C -1.041 176.246 177.300 -0.022 0.000 1.244 62 P CA 0.260 63.350 63.100 -0.017 0.000 0.784 62 P CB 0.604 32.294 31.700 -0.016 0.000 0.913 63 L N 2.482 123.693 121.223 -0.020 0.000 2.342 63 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 63 L C 0.145 177.000 176.870 -0.024 0.000 1.008 63 L CA -1.342 53.483 54.840 -0.025 0.000 0.818 63 L CB 1.747 43.794 42.059 -0.021 0.000 1.296 63 L HN 0.231 nan 8.230 nan 0.000 0.427 64 L N 2.258 123.462 121.223 -0.033 0.000 2.326 64 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 64 L C -0.396 176.462 176.870 -0.020 0.000 1.092 64 L CA 0.000 54.823 54.840 -0.029 0.000 0.810 64 L CB 1.536 43.567 42.059 -0.047 0.000 1.153 64 L HN 0.262 nan 8.230 nan 0.000 0.439 65 V N 5.171 125.079 119.914 -0.009 0.000 2.546 65 V HA 0.781 4.901 4.120 -0.000 0.000 0.284 65 V C 0.732 176.830 176.094 0.006 0.000 1.050 65 V CA 0.266 62.565 62.300 -0.001 0.000 0.981 65 V CB 0.552 32.376 31.823 0.002 0.000 0.990 65 V HN 0.992 nan 8.190 nan 0.000 0.474 66 G N 2.975 111.782 108.800 0.011 0.000 2.921 66 G HA2 0.705 4.665 3.960 -0.000 0.000 0.291 66 G HA3 0.705 4.665 3.960 -0.000 0.000 0.291 66 G C -1.613 173.301 174.900 0.023 0.000 1.370 66 G CA -0.576 44.539 45.100 0.025 0.000 0.847 66 G HN 0.542 nan 8.290 nan 0.000 0.532 67 V N 0.013 119.945 119.914 0.030 0.000 2.656 67 V HA 0.431 4.551 4.120 -0.000 0.000 0.307 67 V C 0.081 176.192 176.094 0.027 0.000 1.051 67 V CA -0.732 61.583 62.300 0.024 0.000 0.893 67 V CB 1.742 33.577 31.823 0.021 0.000 0.999 67 V HN 0.582 nan 8.190 nan 0.000 0.426 68 V N 3.313 123.240 119.914 0.022 0.000 2.585 68 V HA 0.121 4.241 4.120 -0.000 0.000 0.296 68 V C 1.280 177.386 176.094 0.019 0.000 1.035 68 V CA 1.227 63.540 62.300 0.022 0.000 1.084 68 V CB 1.297 33.129 31.823 0.016 0.000 0.953 68 V HN 1.097 nan 8.190 nan 0.000 0.483 69 S N 2.392 118.104 115.700 0.020 0.000 2.591 69 S HA 0.144 4.614 4.470 -0.000 0.000 0.235 69 S C 0.335 174.942 174.600 0.011 0.000 1.074 69 S CA 0.557 58.766 58.200 0.014 0.000 0.925 69 S CB 0.175 63.384 63.200 0.015 0.000 0.818 69 S HN 1.003 nan 8.310 nan 0.000 0.535 70 D N -0.122 120.285 120.400 0.012 0.000 2.671 70 D HA 0.252 4.892 4.640 -0.000 0.000 0.273 70 D C -1.374 174.932 176.300 0.010 0.000 1.264 70 D CA -0.625 53.380 54.000 0.009 0.000 0.788 70 D CB 0.722 41.525 40.800 0.005 0.000 1.324 70 D HN 0.171 nan 8.370 nan 0.000 0.424 71 I N 1.047 121.621 120.570 0.007 0.000 2.433 71 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 71 I C 0.380 176.500 176.117 0.005 0.000 1.001 71 I CA -0.690 60.614 61.300 0.007 0.000 1.119 71 I CB 1.515 39.518 38.000 0.005 0.000 1.289 71 I HN 0.354 nan 8.210 nan 0.000 0.438 72 L N 3.608 124.834 121.223 0.005 0.000 2.439 72 L HA 0.395 4.735 4.340 -0.000 0.000 0.259 72 L C 1.895 178.766 176.870 0.002 0.000 1.129 72 L CA -0.243 54.599 54.840 0.004 0.000 0.803 72 L CB 0.453 42.515 42.059 0.005 0.000 1.161 72 L HN 0.806 nan 8.230 nan 0.000 0.462 73 E N 1.039 121.239 120.200 0.001 0.000 2.085 73 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 73 E C 1.357 177.956 176.600 -0.000 0.000 0.994 73 E CA 1.604 58.005 56.400 0.000 0.000 0.801 73 E CB -0.799 28.901 29.700 0.000 0.000 0.743 73 E HN 0.905 nan 8.360 nan 0.000 0.453 74 D N -1.737 118.663 120.400 -0.000 0.000 2.378 74 D HA 0.201 4.841 4.640 -0.000 0.000 0.227 74 D C 1.493 177.792 176.300 -0.003 0.000 1.012 74 D CA 1.274 55.273 54.000 -0.002 0.000 0.905 74 D CB -0.035 40.764 40.800 -0.001 0.000 0.895 74 D HN 0.922 nan 8.370 nan 0.000 0.532 75 G N -0.007 108.791 108.800 -0.002 0.000 2.232 75 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 75 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 75 G C 0.396 175.295 174.900 -0.003 0.000 0.996 75 G CA -0.113 44.984 45.100 -0.004 0.000 0.626 75 G HN 0.476 nan 8.290 nan 0.000 0.509 76 R N -0.083 120.417 120.500 -0.000 0.000 2.679 76 R HA 0.556 4.896 4.340 -0.000 0.000 0.269 76 R C -0.021 176.285 176.300 0.009 0.000 1.076 76 R CA 0.050 56.152 56.100 0.004 0.000 1.160 76 R CB 1.106 31.412 30.300 0.009 0.000 1.054 76 R HN 0.128 nan 8.270 nan 0.000 0.507 77 V N 1.751 121.674 119.914 0.015 0.000 2.680 77 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 77 V C -0.326 175.788 176.094 0.034 0.000 1.052 77 V CA -0.926 61.386 62.300 0.020 0.000 0.908 77 V CB 2.139 33.972 31.823 0.016 0.000 1.001 77 V HN 0.412 nan 8.190 nan 0.000 0.431 78 V N 4.711 124.644 119.914 0.032 0.000 2.407 78 V HA 0.573 4.693 4.120 -0.000 0.000 0.278 78 V C -0.105 176.019 176.094 0.051 0.000 1.037 78 V CA -0.354 61.971 62.300 0.043 0.000 0.900 78 V CB 1.564 33.400 31.823 0.022 0.000 0.983 78 V HN 0.759 nan 8.190 nan 0.000 0.459 79 V N 2.260 122.225 119.914 0.085 0.000 2.823 79 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 79 V C -0.538 175.626 176.094 0.117 0.000 1.072 79 V CA -1.128 61.225 62.300 0.088 0.000 0.937 79 V CB 1.884 33.759 31.823 0.086 0.000 1.013 79 V HN 0.789 nan 8.190 nan 0.000 0.430 80 K N 2.922 123.373 120.400 0.084 0.000 2.253 80 K HA 0.540 4.860 4.320 -0.000 0.000 0.277 80 K C 0.302 176.965 176.600 0.104 0.000 1.053 80 K CA -0.111 56.228 56.287 0.087 0.000 0.892 80 K CB 1.189 33.716 32.500 0.045 0.000 1.102 80 K HN 1.119 nan 8.250 nan 0.000 0.469 81 S N 1.935 117.732 115.700 0.162 0.000 2.601 81 S HA 0.032 4.502 4.470 -0.000 0.000 0.271 81 S C 1.125 175.775 174.600 0.083 0.000 1.305 81 S CA -0.376 57.900 58.200 0.125 0.000 1.022 81 S CB 1.563 64.867 63.200 0.174 0.000 0.940 81 S HN 0.673 nan 8.310 nan 0.000 0.525 82 S N 0.545 116.276 115.700 0.051 0.000 2.507 82 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 82 S C 1.810 176.435 174.600 0.042 0.000 0.988 82 S CA 0.920 59.142 58.200 0.037 0.000 0.944 82 S CB -1.440 61.773 63.200 0.022 0.000 0.762 82 S HN 1.005 nan 8.310 nan 0.000 0.526 83 T N -1.998 112.589 114.554 0.056 0.000 2.867 83 T HA 0.346 4.696 4.350 -0.000 0.000 0.268 83 T C 1.735 176.479 174.700 0.073 0.000 1.057 83 T CA 1.524 63.662 62.100 0.063 0.000 1.136 83 T CB -0.613 68.298 68.868 0.071 0.000 0.874 83 T HN 0.949 nan 8.240 nan 0.000 0.466 84 G N 1.031 109.885 108.800 0.090 0.000 3.465 84 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.196 84 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.196 84 G C -2.475 172.456 174.900 0.051 0.000 1.170 84 G CA -0.297 44.839 45.100 0.059 0.000 0.887 84 G HN 0.620 nan 8.290 nan 0.000 0.444 85 P HA 0.479 nan 4.420 nan 0.000 0.275 85 P C -0.460 176.784 177.300 -0.092 0.000 1.266 85 P CA 0.045 63.100 63.100 -0.075 0.000 0.793 85 P CB 0.567 32.140 31.700 -0.211 0.000 1.074 86 K N 0.151 120.361 120.400 -0.316 0.000 2.207 86 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 86 K C -0.885 175.388 176.600 -0.546 0.000 0.941 86 K CA -0.324 55.830 56.287 -0.222 0.000 0.825 86 K CB 0.947 33.374 32.500 -0.121 0.000 1.119 86 K HN 0.323 nan 8.250 nan 0.000 0.430 87 F N 0.172 120.120 119.950 -0.004 0.000 2.599 87 F HA 0.340 4.867 4.527 0.000 0.000 0.311 87 F C -0.418 175.378 175.800 -0.005 0.000 1.076 87 F CA -1.147 56.850 58.000 -0.005 0.000 0.937 87 F CB 1.593 40.589 39.000 -0.005 0.000 1.282 87 F HN 0.023 nan 8.300 nan 0.000 0.460 88 V N 3.588 123.607 119.914 0.174 0.000 2.364 88 V HA 0.613 4.733 4.120 -0.000 0.000 0.272 88 V C -0.352 175.807 176.094 0.108 0.000 1.036 88 V CA -0.654 61.708 62.300 0.103 0.000 0.880 88 V CB 1.022 32.879 31.823 0.057 0.000 0.991 88 V HN 0.624 nan 8.190 nan 0.000 0.460 89 V N 2.177 122.135 119.914 0.074 0.000 3.046 89 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 89 V C -0.234 175.869 176.094 0.014 0.000 1.104 89 V CA -0.888 61.435 62.300 0.039 0.000 1.006 89 V CB 2.196 34.035 31.823 0.025 0.000 1.058 89 V HN 0.644 nan 8.190 nan 0.000 0.440 90 N N 0.748 119.446 118.700 -0.004 0.000 2.405 90 N HA 0.689 5.429 4.740 -0.000 0.000 0.269 90 N C -0.345 175.150 175.510 -0.025 0.000 1.249 90 N CA 0.431 53.471 53.050 -0.017 0.000 0.974 90 N CB 1.784 40.256 38.487 -0.025 0.000 1.204 90 N HN 1.185 nan 8.380 nan 0.000 0.565 91 T N -2.913 111.619 114.554 -0.037 0.000 2.903 91 T HA 0.361 4.711 4.350 -0.000 0.000 0.299 91 T C -0.153 174.506 174.700 -0.069 0.000 1.093 91 T CA -0.874 61.202 62.100 -0.040 0.000 1.002 91 T CB 1.145 69.995 68.868 -0.031 0.000 1.127 91 T HN 0.317 nan 8.240 nan 0.000 0.488 92 S N 0.854 116.510 115.700 -0.072 0.000 2.560 92 S HA 0.049 4.519 4.470 -0.000 0.000 0.284 92 S C 1.548 176.039 174.600 -0.181 0.000 1.327 92 S CA -0.019 58.102 58.200 -0.132 0.000 1.055 92 S CB 0.458 63.620 63.200 -0.064 0.000 0.868 92 S HN 0.910 nan 8.310 nan 0.000 0.506 93 Q N 3.003 122.584 119.800 -0.365 0.000 2.369 93 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 93 Q C 0.034 175.912 176.000 -0.204 0.000 0.963 93 Q CA 1.331 56.937 55.803 -0.329 0.000 0.894 93 Q CB -0.334 28.154 28.738 -0.417 0.000 0.965 93 Q HN 0.902 nan 8.270 nan 0.000 0.475 94 Y N 0.698 120.993 120.300 -0.007 0.000 2.495 94 Y HA 0.403 4.953 4.550 -0.000 0.000 0.293 94 Y C 0.376 176.272 175.900 -0.006 0.000 1.186 94 Y CA -1.054 57.042 58.100 -0.007 0.000 1.266 94 Y CB 0.069 38.523 38.460 -0.009 0.000 1.101 94 Y HN 0.047 nan 8.280 nan 0.000 0.517 95 I N 0.734 121.360 120.570 0.094 0.000 2.428 95 I HA 0.104 4.274 4.170 -0.000 0.000 0.296 95 I C 0.213 176.357 176.117 0.046 0.000 0.985 95 I CA -0.855 60.480 61.300 0.059 0.000 1.260 95 I CB 0.931 38.947 38.000 0.026 0.000 1.389 95 I HN -0.026 nan 8.210 nan 0.000 0.484 96 N N 4.567 123.290 118.700 0.039 0.000 2.416 96 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 96 N C 0.931 176.452 175.510 0.019 0.000 1.195 96 N CA 0.662 53.729 53.050 0.028 0.000 0.943 96 N CB 1.107 39.608 38.487 0.023 0.000 1.115 96 N HN 0.698 nan 8.380 nan 0.000 0.481 97 E N 2.786 122.996 120.200 0.016 0.000 2.153 97 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 97 E C 1.738 178.343 176.600 0.009 0.000 0.988 97 E CA 1.788 58.194 56.400 0.010 0.000 0.811 97 E CB -1.395 28.310 29.700 0.008 0.000 0.746 97 E HN 0.838 nan 8.360 nan 0.000 0.466 98 E N 1.019 121.225 120.200 0.010 0.000 2.160 98 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 98 E C 1.847 178.452 176.600 0.009 0.000 0.991 98 E CA 1.408 57.814 56.400 0.009 0.000 0.810 98 E CB -0.618 29.088 29.700 0.009 0.000 0.742 98 E HN 0.831 nan 8.360 nan 0.000 0.466 99 E N -0.849 119.357 120.200 0.010 0.000 2.435 99 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 99 E C 0.399 177.005 176.600 0.009 0.000 1.029 99 E CA -0.293 56.113 56.400 0.010 0.000 0.865 99 E CB 0.181 29.887 29.700 0.011 0.000 0.833 99 E HN 0.384 nan 8.360 nan 0.000 0.510 100 L N 3.287 124.515 121.223 0.009 0.000 2.334 100 L HA 0.189 4.529 4.340 -0.000 0.000 0.286 100 L C -0.163 176.711 176.870 0.007 0.000 1.108 100 L CA -0.020 54.825 54.840 0.008 0.000 0.875 100 L CB -0.077 41.986 42.059 0.007 0.000 1.246 100 L HN 0.031 nan 8.230 nan 0.000 0.439 101 K N 3.271 123.675 120.400 0.008 0.000 2.551 101 K HA 0.563 4.883 4.320 -0.000 0.000 0.269 101 K C -3.022 173.583 176.600 0.008 0.000 0.949 101 K CA -2.111 54.181 56.287 0.007 0.000 0.849 101 K CB 1.397 33.901 32.500 0.006 0.000 1.411 101 K HN -0.067 nan 8.250 nan 0.000 0.432 102 P HA -0.133 nan 4.420 nan 0.000 0.263 102 P C 0.788 178.093 177.300 0.008 0.000 1.162 102 P CA 2.389 65.493 63.100 0.008 0.000 0.758 102 P CB 0.170 31.874 31.700 0.006 0.000 0.773 103 G N 1.660 110.466 108.800 0.009 0.000 2.267 103 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 103 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 103 G C 0.490 175.396 174.900 0.009 0.000 0.998 103 G CA 0.082 45.187 45.100 0.009 0.000 0.620 103 G HN 0.882 nan 8.290 nan 0.000 0.529 104 A N 0.367 123.193 122.820 0.009 0.000 2.511 104 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 104 A C 0.764 178.355 177.584 0.010 0.000 1.069 104 A CA 0.755 52.798 52.037 0.009 0.000 0.763 104 A CB 0.159 19.164 19.000 0.009 0.000 1.001 104 A HN 0.701 nan 8.150 nan 0.000 0.498 105 R N 1.170 121.676 120.500 0.009 0.000 2.340 105 R HA 0.443 4.783 4.340 -0.000 0.000 0.300 105 R C -0.425 175.880 176.300 0.008 0.000 1.069 105 R CA -0.045 56.061 56.100 0.009 0.000 0.984 105 R CB 0.464 30.769 30.300 0.008 0.000 1.003 105 R HN 0.734 nan 8.270 nan 0.000 0.459 106 V N 0.741 120.660 119.914 0.008 0.000 2.914 106 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 106 V C -0.555 175.539 176.094 0.001 0.000 1.084 106 V CA -1.195 61.108 62.300 0.005 0.000 0.963 106 V CB 1.845 33.672 31.823 0.006 0.000 1.025 106 V HN 0.844 nan 8.190 nan 0.000 0.432 107 A N 4.296 127.115 122.820 -0.003 0.000 2.292 107 A HA 0.866 5.186 4.320 -0.000 0.000 0.319 107 A C -0.555 177.019 177.584 -0.016 0.000 1.206 107 A CA -0.632 51.400 52.037 -0.009 0.000 0.835 107 A CB 0.443 19.439 19.000 -0.006 0.000 1.164 107 A HN 0.947 nan 8.150 nan 0.000 0.505 108 L N 2.706 123.912 121.223 -0.028 0.000 2.346 108 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 108 L C 0.409 177.245 176.870 -0.055 0.000 1.006 108 L CA -0.978 53.834 54.840 -0.047 0.000 0.817 108 L CB 1.586 43.605 42.059 -0.066 0.000 1.272 108 L HN 0.807 nan 8.230 nan 0.000 0.421 109 N N 2.452 121.116 118.700 -0.060 0.000 2.411 109 N HA -0.050 4.690 4.740 -0.000 0.000 0.261 109 N C 0.650 176.108 175.510 -0.086 0.000 1.248 109 N CA 0.421 53.433 53.050 -0.062 0.000 0.885 109 N CB 1.185 39.637 38.487 -0.059 0.000 1.062 109 N HN 0.724 nan 8.380 nan 0.000 0.471 110 Q N 2.080 121.836 119.800 -0.074 0.000 2.170 110 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 110 Q C 0.923 176.863 176.000 -0.101 0.000 0.976 110 Q CA 1.572 57.324 55.803 -0.084 0.000 0.858 110 Q CB 0.240 28.944 28.738 -0.058 0.000 0.907 110 Q HN 0.636 nan 8.270 nan 0.000 0.433 111 Q N -1.238 118.512 119.800 -0.084 0.000 2.123 111 Q HA -0.047 4.293 4.340 -0.000 0.000 0.196 111 Q C 1.815 177.755 176.000 -0.101 0.000 0.958 111 Q CA 1.725 57.481 55.803 -0.079 0.000 0.841 111 Q CB 0.265 28.971 28.738 -0.053 0.000 0.915 111 Q HN 0.458 nan 8.270 nan 0.000 0.455 112 T N -3.131 111.361 114.554 -0.105 0.000 3.023 112 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 112 T C 0.734 175.342 174.700 -0.154 0.000 1.038 112 T CA -0.192 61.844 62.100 -0.106 0.000 0.962 112 T CB 0.118 68.945 68.868 -0.067 0.000 1.018 112 T HN 0.221 nan 8.240 nan 0.000 0.521 113 L N -0.101 121.006 121.223 -0.193 0.000 4.312 113 L HA -0.219 4.121 4.340 -0.000 0.000 0.427 113 L C 0.989 177.792 176.870 -0.111 0.000 1.149 113 L CA 0.051 54.767 54.840 -0.205 0.000 0.978 113 L CB -2.667 39.157 42.059 -0.393 0.000 1.963 113 L HN 0.591 nan 8.230 nan 0.000 0.970 114 A N 0.484 123.256 122.820 -0.080 0.000 2.540 114 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 114 A C 0.449 178.007 177.584 -0.043 0.000 1.061 114 A CA 0.049 52.056 52.037 -0.052 0.000 0.758 114 A CB 0.041 19.012 19.000 -0.049 0.000 0.991 114 A HN 0.309 nan 8.150 nan 0.000 0.502 115 I N 3.410 123.962 120.570 -0.030 0.000 2.436 115 I HA 0.053 4.223 4.170 -0.000 0.000 0.289 115 I C 0.956 177.062 176.117 -0.017 0.000 1.083 115 I CA -0.038 61.250 61.300 -0.019 0.000 1.372 115 I CB 0.909 38.904 38.000 -0.009 0.000 1.408 115 I HN 0.474 nan 8.210 nan 0.000 0.516 116 V N 5.692 125.599 119.914 -0.011 0.000 2.672 116 V HA 0.145 4.265 4.120 -0.000 0.000 0.242 116 V C 0.521 176.626 176.094 0.017 0.000 1.059 116 V CA 0.963 63.263 62.300 0.001 0.000 1.081 116 V CB -0.250 31.571 31.823 -0.003 0.000 0.752 116 V HN 0.739 nan 8.190 nan 0.000 0.472 117 N N -0.890 117.817 118.700 0.011 0.000 2.331 117 N HA 0.403 5.143 4.740 -0.000 0.000 0.280 117 N C -1.169 174.347 175.510 0.011 0.000 1.155 117 N CA -0.307 52.753 53.050 0.017 0.000 0.822 117 N CB 2.837 41.332 38.487 0.014 0.000 1.619 117 N HN -0.105 nan 8.380 nan 0.000 0.476 118 V N 1.876 121.798 119.914 0.014 0.000 2.583 118 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 118 V C 0.171 176.270 176.094 0.009 0.000 1.051 118 V CA -0.430 61.876 62.300 0.011 0.000 1.010 118 V CB 0.806 32.636 31.823 0.012 0.000 0.988 118 V HN 0.414 nan 8.190 nan 0.000 0.478 119 L N 6.880 128.108 121.223 0.007 0.000 2.375 119 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 119 L C -1.452 175.421 176.870 0.006 0.000 1.058 119 L CA -2.014 52.830 54.840 0.005 0.000 0.803 119 L CB 0.648 42.709 42.059 0.004 0.000 1.212 119 L HN 0.493 nan 8.230 nan 0.000 0.451 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.004 0.000 0.800 120 P CB 0.000 31.702 31.700 0.003 0.000 0.726