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 2iaa_1_E DATA FIRST_RESID 22 DATA SEQUENCE EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS XIGTcHNPHD DATA SEQUENCE GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV NWcMANENST DATA SEQUENCE FHcTTSVLVG LAK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.573 176.600 -0.045 0.000 1.382 22 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 22 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 23 D N 1.628 122.013 120.400 -0.025 0.000 2.644 23 D HA -0.050 4.590 4.640 -0.000 0.000 0.252 23 D C 1.082 177.368 176.300 -0.024 0.000 1.254 23 D CA 0.212 54.201 54.000 -0.018 0.000 0.884 23 D CB 0.385 41.187 40.800 0.003 0.000 1.034 23 D HN 0.119 nan 8.370 nan 0.000 0.473 24 E N 0.178 120.333 120.200 -0.075 0.000 2.079 24 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 24 E C 2.107 178.522 176.600 -0.309 0.000 0.961 24 E CA 0.981 57.319 56.400 -0.104 0.000 0.823 24 E CB 0.221 29.860 29.700 -0.101 0.000 0.789 24 E HN 0.334 nan 8.360 nan 0.000 0.459 25 V N -0.081 119.549 119.914 -0.473 0.000 3.041 25 V HA 0.024 4.144 4.120 -0.000 0.000 0.260 25 V C 1.122 177.175 176.094 -0.068 0.000 1.105 25 V CA 1.159 63.073 62.300 -0.644 0.000 1.125 25 V CB -0.463 31.067 31.823 -0.488 0.000 0.730 25 V HN 0.035 nan 8.190 nan 0.000 0.479 26 N N 1.090 119.764 118.700 -0.043 0.000 2.383 26 N HA 0.141 4.881 4.740 -0.000 0.000 0.192 26 N C 0.615 176.163 175.510 0.063 0.000 1.141 26 N CA 0.699 53.763 53.050 0.024 0.000 0.851 26 N CB 0.497 38.983 38.487 -0.001 0.000 0.976 26 N HN 0.585 nan 8.380 nan 0.000 0.465 27 S N -0.548 115.218 115.700 0.110 0.000 2.489 27 S HA 0.194 4.664 4.470 -0.000 0.000 0.291 27 S C 1.329 176.074 174.600 0.242 0.000 1.151 27 S CA -0.677 57.607 58.200 0.139 0.000 1.082 27 S CB 0.796 64.070 63.200 0.122 0.000 1.019 27 S HN 0.269 nan 8.310 nan 0.000 0.492 28 c N 2.772 121.467 118.600 0.159 0.000 2.422 28 c HA 0.020 4.590 4.570 -0.000 0.000 0.286 28 c C 1.677 175.886 174.090 0.199 0.000 1.412 28 c CA 0.203 56.627 56.329 0.158 0.000 1.786 28 c CB -1.166 41.385 42.510 0.067 0.000 1.835 28 c HN 0.803 nan 8.230 nan 0.000 0.533 29 D N -1.047 119.466 120.400 0.188 0.000 2.340 29 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 29 D C 0.513 176.949 176.300 0.226 0.000 1.039 29 D CA 0.004 54.107 54.000 0.172 0.000 0.866 29 D CB -0.240 40.640 40.800 0.132 0.000 0.913 29 D HN 0.650 nan 8.370 nan 0.000 0.523 30 Y N 2.157 122.514 120.300 0.096 0.000 2.717 30 Y HA -0.163 4.387 4.550 -0.000 0.000 0.330 30 Y C 1.844 177.713 175.900 -0.051 0.000 1.217 30 Y CA -0.803 57.290 58.100 -0.011 0.000 1.506 30 Y CB 0.607 38.946 38.460 -0.203 0.000 1.268 30 Y HN 0.103 nan 8.280 nan 0.000 0.561 31 W N 6.015 127.076 121.300 -0.399 0.000 2.331 31 W HA -0.207 4.453 4.660 -0.000 0.000 0.291 31 W C 0.854 177.128 176.519 -0.409 0.000 1.214 31 W CA 1.397 58.531 57.345 -0.352 0.000 1.228 31 W CB -0.559 28.718 29.460 -0.305 0.000 1.135 31 W HN 0.632 nan 8.180 nan 0.000 0.537 32 R N -0.137 119.311 120.500 -1.753 0.000 2.235 32 R HA -0.093 4.247 4.340 -0.000 0.000 0.213 32 R C 1.076 177.130 176.300 -0.410 0.000 1.059 32 R CA 0.959 56.238 56.100 -1.368 0.000 0.997 32 R CB -0.451 28.930 30.300 -1.531 0.000 0.884 32 R HN 0.260 nan 8.270 nan 0.000 0.462 33 H N -0.466 118.519 119.070 -0.141 0.000 2.610 33 H HA 0.037 4.593 4.556 -0.000 0.000 0.302 33 H C 1.763 177.117 175.328 0.043 0.000 1.063 33 H CA -0.457 55.638 56.048 0.079 0.000 1.159 33 H CB -0.525 29.293 29.762 0.094 0.000 1.427 33 H HN 0.327 nan 8.280 nan 0.000 0.553 34 c N -0.672 118.027 118.600 0.166 0.000 2.437 34 c HA 0.325 4.895 4.570 -0.000 0.000 0.283 34 c C 1.777 175.897 174.090 0.050 0.000 1.424 34 c CA 0.439 56.840 56.329 0.120 0.000 1.782 34 c CB -0.832 41.766 42.510 0.147 0.000 1.833 34 c HN 0.500 nan 8.230 nan 0.000 0.532 35 A N 0.091 122.888 122.820 -0.039 0.000 2.674 35 A HA 0.606 4.926 4.320 -0.000 0.000 0.286 35 A C -0.114 177.074 177.584 -0.660 0.000 0.980 35 A CA -0.081 51.813 52.037 -0.238 0.000 1.028 35 A CB -0.070 18.894 19.000 -0.060 0.000 1.199 35 A HN 0.318 nan 8.150 nan 0.000 0.499 36 V N 1.212 120.801 119.914 -0.541 0.000 2.498 36 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 36 V C -0.528 175.371 176.094 -0.325 0.000 1.048 36 V CA -0.152 61.829 62.300 -0.531 0.000 0.967 36 V CB 1.499 33.138 31.823 -0.307 0.000 0.988 36 V HN 0.512 nan 8.190 nan 0.000 0.473 37 D N 3.287 123.498 120.400 -0.316 0.000 2.389 37 D HA 0.642 5.282 4.640 -0.000 0.000 0.256 37 D C 0.042 176.147 176.300 -0.325 0.000 1.239 37 D CA 0.654 54.477 54.000 -0.295 0.000 0.925 37 D CB 0.969 41.589 40.800 -0.300 0.000 1.145 37 D HN 0.835 nan 8.370 nan 0.000 0.542 38 G N 1.350 109.951 108.800 -0.332 0.000 2.356 38 G HA2 0.179 4.139 3.960 -0.000 0.000 0.266 38 G HA3 0.179 4.139 3.960 -0.000 0.000 0.266 38 G C -1.510 173.138 174.900 -0.420 0.000 1.312 38 G CA -0.965 43.926 45.100 -0.348 0.000 0.922 38 G HN 0.174 nan 8.290 nan 0.000 0.480 39 F N 0.956 121.015 119.950 0.182 0.000 2.420 39 F HA 0.604 5.131 4.527 -0.000 0.000 0.342 39 F C 0.931 176.692 175.800 -0.065 0.000 1.113 39 F CA -0.804 57.194 58.000 -0.004 0.000 1.059 39 F CB 1.606 40.553 39.000 -0.089 0.000 1.128 39 F HN 0.188 nan 8.300 nan 0.000 0.475 40 L N 3.223 124.473 121.223 0.046 0.000 2.477 40 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 40 L C 0.825 177.686 176.870 -0.014 0.000 1.157 40 L CA -0.395 54.412 54.840 -0.054 0.000 0.889 40 L CB 0.369 42.349 42.059 -0.132 0.000 1.158 40 L HN 0.938 nan 8.230 nan 0.000 0.473 41 c N 0.547 119.144 118.600 -0.006 0.000 2.410 41 c HA -0.157 4.413 4.570 -0.000 0.000 0.281 41 c C 2.794 176.881 174.090 -0.004 0.000 1.318 41 c CA 1.173 57.495 56.329 -0.013 0.000 1.776 41 c CB -0.957 41.567 42.510 0.023 0.000 1.942 41 c HN 1.036 nan 8.230 nan 0.000 0.508 42 S N -1.003 114.703 115.700 0.009 0.000 2.469 42 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 42 S C 1.197 175.793 174.600 -0.006 0.000 0.998 42 S CA 1.527 59.732 58.200 0.008 0.000 0.957 42 S CB -0.717 62.495 63.200 0.021 0.000 0.764 42 S HN 0.717 nan 8.310 nan 0.000 0.514 43 c N 0.195 118.787 118.600 -0.013 0.000 2.906 43 c HA 0.416 4.986 4.570 -0.000 0.000 0.274 43 c C 1.576 175.644 174.090 -0.037 0.000 1.257 43 c CA -0.714 55.604 56.329 -0.019 0.000 1.695 43 c CB -1.469 41.035 42.510 -0.010 0.000 1.958 43 c HN 0.689 nan 8.230 nan 0.000 0.619 44 c N 0.736 119.309 118.600 -0.046 0.000 2.881 44 c HA 0.511 5.081 4.570 -0.000 0.000 0.290 44 c C 1.867 175.954 174.090 -0.005 0.000 1.362 44 c CA 0.498 56.788 56.329 -0.066 0.000 1.757 44 c CB -1.451 40.958 42.510 -0.168 0.000 2.265 44 c HN 0.787 nan 8.230 nan 0.000 0.600 45 G N 0.413 109.212 108.800 -0.002 0.000 2.179 45 G HA2 0.016 3.976 3.960 -0.000 0.000 0.220 45 G HA3 0.016 3.976 3.960 -0.000 0.000 0.220 45 G C 0.268 175.176 174.900 0.013 0.000 0.990 45 G CA 0.058 45.164 45.100 0.009 0.000 0.646 45 G HN 0.788 nan 8.290 nan 0.000 0.517 46 G N -1.197 107.611 108.800 0.014 0.000 3.217 46 G HA2 0.961 4.920 3.960 -0.000 0.000 0.213 46 G HA3 0.961 4.920 3.960 -0.000 0.000 0.213 46 G C 0.069 174.976 174.900 0.012 0.000 1.294 46 G CA 0.891 46.001 45.100 0.017 0.000 0.987 46 G HN 1.405 nan 8.290 nan 0.000 0.584 47 T N -4.610 109.955 114.554 0.018 0.000 2.693 47 T HA 0.469 4.819 4.350 -0.000 0.000 0.278 47 T C 1.481 176.206 174.700 0.042 0.000 0.994 47 T CA 0.755 62.867 62.100 0.020 0.000 1.033 47 T CB 0.978 69.852 68.868 0.011 0.000 1.342 47 T HN 0.895 nan 8.240 nan 0.000 0.538 48 T N -1.535 113.053 114.554 0.057 0.000 3.007 48 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 48 T C 1.422 176.165 174.700 0.072 0.000 1.107 48 T CA 1.420 63.581 62.100 0.102 0.000 1.118 48 T CB -0.941 68.006 68.868 0.133 0.000 0.889 48 T HN 1.009 nan 8.240 nan 0.000 0.506 49 T N -0.742 113.836 114.554 0.040 0.000 3.231 49 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 49 T C 0.202 174.907 174.700 0.009 0.000 1.001 49 T CA -0.080 62.033 62.100 0.021 0.000 0.920 49 T CB 0.154 69.025 68.868 0.005 0.000 1.140 49 T HN 0.557 nan 8.240 nan 0.000 0.525 50 T N -0.744 113.820 114.554 0.017 0.000 2.952 50 T HA 0.579 4.929 4.350 -0.000 0.000 0.305 50 T C -0.228 174.485 174.700 0.022 0.000 1.064 50 T CA -0.664 61.441 62.100 0.010 0.000 1.008 50 T CB 0.753 69.623 68.868 0.004 0.000 1.078 50 T HN 0.221 nan 8.240 nan 0.000 0.459 51 c N 4.033 122.645 118.600 0.021 0.000 2.605 51 c HA 0.495 5.065 4.570 -0.000 0.000 0.404 51 c C -1.763 172.347 174.090 0.034 0.000 1.284 51 c CA -0.616 55.735 56.329 0.038 0.000 2.199 51 c CB -0.117 42.413 42.510 0.033 0.000 2.647 51 c HN 0.715 nan 8.230 nan 0.000 0.604 52 P HA 0.156 nan 4.420 nan 0.000 0.269 52 P C -2.503 174.803 177.300 0.010 0.000 1.215 52 P CA -0.569 62.564 63.100 0.055 0.000 0.780 52 P CB -0.181 31.605 31.700 0.143 0.000 0.898 53 P HA -0.018 nan 4.420 nan 0.000 0.261 53 P C 0.958 178.225 177.300 -0.056 0.000 1.173 53 P CA 1.693 64.778 63.100 -0.025 0.000 0.760 53 P CB -0.103 31.584 31.700 -0.021 0.000 0.783 54 G N 1.953 110.719 108.800 -0.057 0.000 2.179 54 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.260 54 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.260 54 G C 0.254 175.089 174.900 -0.107 0.000 0.977 54 G CA 0.284 45.337 45.100 -0.079 0.000 0.641 54 G HN 0.795 nan 8.290 nan 0.000 0.533 55 S N -0.292 115.346 115.700 -0.104 0.000 2.565 55 S HA 0.762 5.232 4.470 -0.000 0.000 0.290 55 S C -0.198 174.383 174.600 -0.033 0.000 1.150 55 S CA 0.200 58.337 58.200 -0.105 0.000 1.058 55 S CB 2.294 65.427 63.200 -0.112 0.000 1.032 55 S HN 0.533 nan 8.310 nan 0.000 0.510 56 T N 3.972 118.519 114.554 -0.012 0.000 2.795 56 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 56 T C -2.710 172.014 174.700 0.040 0.000 0.980 56 T CA -1.256 60.851 62.100 0.012 0.000 1.012 56 T CB 1.183 70.061 68.868 0.016 0.000 0.936 56 T HN 0.451 nan 8.240 nan 0.000 0.457 57 P HA 0.172 nan 4.420 nan 0.000 0.271 57 P C -0.348 176.995 177.300 0.072 0.000 1.216 57 P CA -0.444 62.679 63.100 0.038 0.000 0.776 57 P CB 0.418 32.102 31.700 -0.027 0.000 0.881 58 S N 3.018 118.803 115.700 0.140 0.000 2.554 58 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 58 S C -1.622 173.094 174.600 0.194 0.000 1.242 58 S CA -1.163 57.151 58.200 0.190 0.000 1.051 58 S CB 0.838 64.203 63.200 0.275 0.000 0.986 58 S HN 0.359 nan 8.310 nan 0.000 0.502 59 P HA 0.157 nan 4.420 nan 0.000 0.231 59 P C 0.540 177.931 177.300 0.152 0.000 1.168 59 P CA 0.347 63.518 63.100 0.118 0.000 0.779 59 P CB -0.140 31.611 31.700 0.085 0.000 0.844 60 I N -2.904 117.759 120.570 0.154 0.000 3.237 60 I HA 0.752 4.922 4.170 -0.000 0.000 0.308 60 I C -0.335 175.662 176.117 -0.200 0.000 1.093 60 I CA -1.199 60.081 61.300 -0.033 0.000 1.001 60 I CB 2.160 40.220 38.000 0.099 0.000 1.245 60 I HN -0.136 nan 8.210 nan 0.000 0.485 64 G N 2.963 111.850 108.800 0.146 0.000 2.417 64 G HA2 0.704 4.664 3.960 -0.000 0.000 0.334 64 G HA3 0.704 4.664 3.960 -0.000 0.000 0.334 64 G C -0.892 174.083 174.900 0.125 0.000 1.150 64 G CA -0.374 44.876 45.100 0.249 0.000 0.923 64 G HN 0.440 nan 8.290 nan 0.000 0.485 65 T N 0.765 115.403 114.554 0.139 0.000 2.893 65 T HA 0.385 4.735 4.350 -0.000 0.000 0.324 65 T C -0.398 174.411 174.700 0.181 0.000 1.082 65 T CA -0.229 61.950 62.100 0.133 0.000 0.983 65 T CB 0.122 69.051 68.868 0.101 0.000 1.005 65 T HN 0.558 nan 8.240 nan 0.000 0.475 66 c N 2.536 121.281 118.600 0.243 0.000 2.411 66 c HA 0.499 5.069 4.570 -0.000 0.000 0.330 66 c C 0.441 174.789 174.090 0.430 0.000 1.224 66 c CA -1.002 55.521 56.329 0.324 0.000 1.770 66 c CB 0.036 42.728 42.510 0.303 0.000 2.297 66 c HN 0.897 nan 8.230 nan 0.000 0.507 67 H N 2.520 121.740 119.070 0.250 0.000 2.668 67 H HA 0.241 4.797 4.556 -0.000 0.000 0.303 67 H C 0.215 175.538 175.328 -0.008 0.000 1.074 67 H CA 0.455 56.578 56.048 0.126 0.000 1.406 67 H CB 0.422 30.216 29.762 0.053 0.000 1.442 67 H HN 0.638 nan 8.280 nan 0.000 0.482 68 N N 6.587 124.882 118.700 -0.675 0.000 2.408 68 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 68 N C -1.937 173.031 175.510 -0.905 0.000 1.064 68 N CA -1.920 50.398 53.050 -1.219 0.000 0.952 68 N CB 1.458 39.208 38.487 -1.228 0.000 1.093 68 N HN 0.512 nan 8.380 nan 0.000 0.490 69 P HA -0.055 nan 4.420 nan 0.000 0.233 69 P C 0.247 177.248 177.300 -0.499 0.000 1.167 69 P CA 1.110 63.911 63.100 -0.500 0.000 0.770 69 P CB 0.354 31.804 31.700 -0.417 0.000 0.837 70 H N 0.868 119.719 119.070 -0.365 0.000 2.384 70 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 70 H C 1.354 176.567 175.328 -0.193 0.000 1.057 70 H CA 1.733 57.637 56.048 -0.240 0.000 1.370 70 H CB -0.083 29.534 29.762 -0.242 0.000 1.417 70 H HN 0.267 nan 8.280 nan 0.000 0.527 71 D N -1.751 118.572 120.400 -0.129 0.000 2.469 71 D HA 0.132 4.772 4.640 -0.000 0.000 0.213 71 D C 1.456 177.683 176.300 -0.122 0.000 1.135 71 D CA 0.463 54.411 54.000 -0.086 0.000 0.834 71 D CB 0.163 40.941 40.800 -0.037 0.000 1.009 71 D HN 0.328 nan 8.370 nan 0.000 0.507 72 G N 0.537 109.189 108.800 -0.248 0.000 2.160 72 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 72 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 72 G C -0.040 174.729 174.900 -0.218 0.000 1.008 72 G CA 0.419 45.368 45.100 -0.253 0.000 0.724 72 G HN 0.474 nan 8.290 nan 0.000 0.514 73 K N -0.107 120.142 120.400 -0.252 0.000 2.208 73 K HA 0.528 4.848 4.320 -0.000 0.000 0.247 73 K C -0.993 175.553 176.600 -0.090 0.000 0.953 73 K CA -1.043 55.160 56.287 -0.139 0.000 0.837 73 K CB 1.162 33.560 32.500 -0.171 0.000 1.131 73 K HN 0.027 nan 8.250 nan 0.000 0.431 74 D N 0.969 121.339 120.400 -0.050 0.000 2.210 74 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 74 D C -1.037 175.228 176.300 -0.059 0.000 1.078 74 D CA 0.136 54.185 54.000 0.080 0.000 0.875 74 D CB 0.562 41.418 40.800 0.093 0.000 1.175 74 D HN 0.217 nan 8.370 nan 0.000 0.440 75 Y N 0.367 120.743 120.300 0.127 0.000 2.536 75 Y HA 0.428 4.978 4.550 -0.000 0.000 0.347 75 Y C -0.023 175.926 175.900 0.081 0.000 1.000 75 Y CA -1.004 57.171 58.100 0.125 0.000 1.051 75 Y CB 1.292 39.897 38.460 0.242 0.000 1.259 75 Y HN 0.095 nan 8.280 nan 0.000 0.468 76 L N 4.537 125.859 121.223 0.165 0.000 2.281 76 L HA 0.378 4.717 4.340 -0.000 0.000 0.285 76 L C -0.865 175.995 176.870 -0.018 0.000 1.074 76 L CA -0.394 54.476 54.840 0.049 0.000 0.817 76 L CB 0.399 42.460 42.059 0.003 0.000 1.168 76 L HN 0.389 nan 8.230 nan 0.000 0.434 77 I N 2.439 122.923 120.570 -0.143 0.000 2.378 77 I HA 0.202 4.371 4.170 -0.000 0.000 0.291 77 I C 0.230 176.007 176.117 -0.567 0.000 0.992 77 I CA -0.159 60.912 61.300 -0.381 0.000 1.154 77 I CB 1.729 39.389 38.000 -0.568 0.000 1.315 77 I HN 0.457 nan 8.210 nan 0.000 0.448 78 S N 6.398 121.809 115.700 -0.482 0.000 2.422 78 S HA 0.417 4.887 4.470 -0.000 0.000 0.298 78 S C -0.698 173.576 174.600 -0.543 0.000 1.118 78 S CA -0.331 57.575 58.200 -0.491 0.000 1.083 78 S CB -0.047 62.948 63.200 -0.341 0.000 0.971 78 S HN 0.315 nan 8.310 nan 0.000 0.478 79 Y N 5.574 125.715 120.300 -0.265 0.000 2.724 79 Y HA 0.244 4.794 4.550 -0.000 0.000 0.332 79 Y C 1.211 177.019 175.900 -0.154 0.000 1.276 79 Y CA -0.654 57.365 58.100 -0.135 0.000 1.597 79 Y CB -0.063 38.359 38.460 -0.065 0.000 1.584 79 Y HN 0.591 nan 8.280 nan 0.000 0.478 80 H N 1.549 120.663 119.070 0.074 0.000 2.629 80 H HA 0.131 4.687 4.556 -0.000 0.000 0.357 80 H C -0.381 175.055 175.328 0.180 0.000 1.121 80 H CA 0.006 56.106 56.048 0.086 0.000 1.406 80 H CB 1.089 30.868 29.762 0.030 0.000 1.456 80 H HN 0.514 nan 8.280 nan 0.000 0.579 81 D N 0.789 121.400 120.400 0.352 0.000 2.385 81 D HA 0.238 4.878 4.640 -0.000 0.000 0.254 81 D C -0.234 176.207 176.300 0.235 0.000 1.053 81 D CA -0.250 53.959 54.000 0.347 0.000 0.992 81 D CB 1.564 42.662 40.800 0.497 0.000 1.145 81 D HN 0.385 nan 8.370 nan 0.000 0.523 82 c N 1.030 119.722 118.600 0.154 0.000 2.351 82 c HA 0.650 5.220 4.570 -0.000 0.000 0.326 82 c C 0.284 174.431 174.090 0.095 0.000 1.272 82 c CA -0.586 55.808 56.329 0.108 0.000 1.650 82 c CB -0.043 42.530 42.510 0.105 0.000 2.257 82 c HN 0.578 nan 8.230 nan 0.000 0.505 83 c N 0.673 119.324 118.600 0.084 0.000 3.028 83 c HA 0.939 5.509 4.570 -0.000 0.000 0.338 83 c C 1.232 175.330 174.090 0.013 0.000 1.366 83 c CA 0.447 56.823 56.329 0.079 0.000 1.610 83 c CB 0.744 43.328 42.510 0.123 0.000 2.063 83 c HN 1.250 nan 8.230 nan 0.000 0.463 84 G N 0.647 109.455 108.800 0.014 0.000 2.175 84 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 84 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 84 G C -0.362 174.490 174.900 -0.079 0.000 0.982 84 G CA 0.373 45.459 45.100 -0.024 0.000 0.641 84 G HN 0.750 nan 8.290 nan 0.000 0.527 85 K N 0.529 120.858 120.400 -0.119 0.000 2.477 85 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 85 K C 0.458 177.040 176.600 -0.030 0.000 0.952 85 K CA -0.245 55.931 56.287 -0.184 0.000 0.826 85 K CB 1.785 33.958 32.500 -0.547 0.000 1.331 85 K HN 0.251 nan 8.250 nan 0.000 0.437 86 T N -0.877 113.682 114.554 0.008 0.000 2.856 86 T HA 0.269 4.619 4.350 -0.000 0.000 0.306 86 T C 0.576 175.344 174.700 0.114 0.000 1.062 86 T CA -0.819 61.318 62.100 0.063 0.000 1.083 86 T CB 0.694 69.578 68.868 0.027 0.000 0.984 86 T HN 0.630 nan 8.240 nan 0.000 0.542 87 A N 0.697 123.552 122.820 0.057 0.000 2.592 87 A HA 0.056 4.376 4.320 -0.000 0.000 0.250 87 A C 1.875 179.245 177.584 -0.357 0.000 1.017 87 A CA 0.070 52.056 52.037 -0.085 0.000 0.794 87 A CB -1.006 18.014 19.000 0.034 0.000 0.917 87 A HN 1.246 nan 8.150 nan 0.000 0.515 88 c N 2.724 120.910 118.600 -0.689 0.000 2.429 88 c HA 0.229 4.799 4.570 -0.000 0.000 0.277 88 c C 2.276 175.893 174.090 -0.789 0.000 1.262 88 c CA 1.540 57.444 56.329 -0.709 0.000 1.733 88 c CB -1.603 40.406 42.510 -0.835 0.000 2.010 88 c HN 2.306 nan 8.230 nan 0.000 0.483 89 G N 0.451 108.268 108.800 -1.637 0.000 2.184 89 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 89 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 89 G C 0.172 174.796 174.900 -0.459 0.000 0.975 89 G CA 0.552 44.966 45.100 -1.144 0.000 0.642 89 G HN 0.737 nan 8.290 nan 0.000 0.536 90 R N -1.372 118.927 120.500 -0.335 0.000 2.604 90 R HA 0.585 4.925 4.340 -0.000 0.000 0.287 90 R C 0.921 177.312 176.300 0.152 0.000 0.970 90 R CA -0.177 55.902 56.100 -0.034 0.000 0.946 90 R CB 1.147 31.400 30.300 -0.078 0.000 1.127 90 R HN 0.614 nan 8.270 nan 0.000 0.473 91 c N 2.069 120.740 118.600 0.119 0.000 3.514 91 c HA -0.139 4.431 4.570 -0.000 0.000 0.286 91 c C 0.648 174.821 174.090 0.138 0.000 1.302 91 c CA 0.452 56.842 56.329 0.101 0.000 2.239 91 c CB -2.367 40.172 42.510 0.047 0.000 1.429 91 c HN 0.778 nan 8.230 nan 0.000 0.565 92 Q N 0.036 119.941 119.800 0.174 0.000 2.297 92 Q HA 0.456 4.796 4.340 -0.000 0.000 0.267 92 Q C -0.056 175.902 176.000 -0.071 0.000 1.006 92 Q CA 0.239 56.045 55.803 0.006 0.000 0.896 92 Q CB 0.519 29.274 28.738 0.027 0.000 1.186 92 Q HN 0.814 nan 8.270 nan 0.000 0.392 93 c N 3.642 122.152 118.600 -0.150 0.000 2.707 93 c HA 0.534 5.104 4.570 -0.000 0.000 0.313 93 c C -0.239 173.756 174.090 -0.158 0.000 1.209 93 c CA -0.826 55.432 56.329 -0.118 0.000 1.635 93 c CB 1.468 43.913 42.510 -0.108 0.000 2.206 93 c HN 0.984 nan 8.230 nan 0.000 0.485 94 N N 0.750 119.380 118.700 -0.116 0.000 2.716 94 N HA 0.280 5.020 4.740 -0.000 0.000 0.245 94 N C -1.072 174.384 175.510 -0.090 0.000 1.495 94 N CA 0.102 53.076 53.050 -0.126 0.000 0.759 94 N CB 0.726 39.145 38.487 -0.114 0.000 1.261 94 N HN 0.717 nan 8.380 nan 0.000 0.515 95 T N 0.912 115.409 114.554 -0.095 0.000 2.859 95 T HA 0.356 4.706 4.350 -0.000 0.000 0.281 95 T C 0.339 174.996 174.700 -0.073 0.000 1.005 95 T CA -0.441 61.625 62.100 -0.057 0.000 1.025 95 T CB 1.642 70.497 68.868 -0.021 0.000 0.977 95 T HN 0.185 nan 8.240 nan 0.000 0.458 96 Q N 1.001 120.779 119.800 -0.037 0.000 2.115 96 Q HA 0.158 4.498 4.340 -0.000 0.000 0.249 96 Q C -0.121 175.881 176.000 0.003 0.000 0.830 96 Q CA -0.180 55.605 55.803 -0.029 0.000 1.104 96 Q CB 0.524 29.247 28.738 -0.025 0.000 1.207 96 Q HN 0.593 nan 8.270 nan 0.000 0.464 97 T N 2.502 117.068 114.554 0.020 0.000 2.792 97 T HA 0.025 4.375 4.350 -0.000 0.000 0.286 97 T C 0.869 175.602 174.700 0.055 0.000 0.970 97 T CA 0.235 62.362 62.100 0.044 0.000 1.187 97 T CB 0.204 69.115 68.868 0.070 0.000 0.915 97 T HN 0.279 nan 8.240 nan 0.000 0.529 98 R N 0.163 120.692 120.500 0.049 0.000 4.000 98 R HA -0.141 4.199 4.340 -0.000 0.000 0.362 98 R C 0.306 176.639 176.300 0.054 0.000 1.183 98 R CA 0.666 56.799 56.100 0.054 0.000 1.011 98 R CB -1.252 29.090 30.300 0.070 0.000 1.501 98 R HN 0.752 nan 8.270 nan 0.000 0.553 99 E N 1.634 121.859 120.200 0.043 0.000 2.373 99 E HA 0.183 4.533 4.350 -0.000 0.000 0.267 99 E C -0.080 176.545 176.600 0.041 0.000 1.032 99 E CA 0.143 56.571 56.400 0.046 0.000 0.889 99 E CB 0.648 30.360 29.700 0.020 0.000 0.984 99 E HN 0.014 nan 8.360 nan 0.000 0.425 100 R N 3.056 123.584 120.500 0.045 0.000 2.888 100 R HA 0.499 4.839 4.340 -0.000 0.000 0.264 100 R C -2.337 173.899 176.300 -0.108 0.000 1.045 100 R CA -2.230 53.847 56.100 -0.039 0.000 0.962 100 R CB 0.671 30.934 30.300 -0.062 0.000 1.210 100 R HN 0.415 nan 8.270 nan 0.000 0.479 101 P HA 0.034 nan 4.420 nan 0.000 0.272 101 P C 0.829 177.612 177.300 -0.861 0.000 1.254 101 P CA 0.090 62.774 63.100 -0.694 0.000 0.795 101 P CB 0.346 31.584 31.700 -0.771 0.000 1.022 102 G N 0.049 108.274 108.800 -0.960 0.000 2.479 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 102 G C 0.870 175.702 174.900 -0.113 0.000 1.115 102 G CA 0.720 45.574 45.100 -0.409 0.000 0.757 102 G HN 0.663 nan 8.290 nan 0.000 0.560 103 Y N -0.572 119.684 120.300 -0.072 0.000 2.632 103 Y HA 0.372 4.922 4.550 -0.000 0.000 0.301 103 Y C 0.927 176.834 175.900 0.011 0.000 1.172 103 Y CA -0.196 57.880 58.100 -0.040 0.000 1.328 103 Y CB -0.095 38.336 38.460 -0.048 0.000 1.016 103 Y HN 0.229 nan 8.280 nan 0.000 0.529 104 E N -0.021 120.156 120.200 -0.038 0.000 4.052 104 E HA 0.087 4.437 4.350 -0.000 0.000 0.219 104 E C 0.025 176.698 176.600 0.122 0.000 1.166 104 E CA -0.410 56.025 56.400 0.059 0.000 1.338 104 E CB -0.243 29.460 29.700 0.005 0.000 1.212 104 E HN 0.210 nan 8.360 nan 0.000 0.432 105 F N 0.713 120.624 119.950 -0.064 0.000 2.053 105 F HA -0.321 4.206 4.527 -0.000 0.000 0.295 105 F C 1.305 177.209 175.800 0.173 0.000 1.102 105 F CA 1.860 59.845 58.000 -0.025 0.000 1.225 105 F CB -0.302 38.562 39.000 -0.227 0.000 0.961 105 F HN 0.335 nan 8.300 nan 0.000 0.495 106 F N -0.574 119.475 119.950 0.165 0.000 2.805 106 F HA -0.045 4.482 4.527 -0.000 0.000 0.301 106 F C 1.538 177.300 175.800 -0.064 0.000 1.196 106 F CA -0.087 57.852 58.000 -0.102 0.000 1.439 106 F CB -0.211 38.703 39.000 -0.142 0.000 1.117 106 F HN -0.009 nan 8.300 nan 0.000 0.581 107 L N -1.568 119.778 121.223 0.205 0.000 2.766 107 L HA 0.123 4.463 4.340 -0.000 0.000 0.242 107 L C 0.514 177.498 176.870 0.189 0.000 1.136 107 L CA -0.011 54.921 54.840 0.153 0.000 0.933 107 L CB -0.073 42.053 42.059 0.112 0.000 1.241 107 L HN 0.119 nan 8.230 nan 0.000 0.522 108 H N 1.712 120.851 119.070 0.115 0.000 2.527 108 H HA 0.122 4.678 4.556 -0.000 0.000 0.321 108 H C 0.024 175.440 175.328 0.146 0.000 1.087 108 H CA -0.274 55.818 56.048 0.074 0.000 1.337 108 H CB 1.280 31.063 29.762 0.035 0.000 1.440 108 H HN 0.173 nan 8.280 nan 0.000 0.490 109 N N 2.917 121.441 118.700 -0.293 0.000 2.234 109 N HA -0.029 4.711 4.740 -0.000 0.000 0.227 109 N C -0.693 174.492 175.510 -0.541 0.000 1.151 109 N CA -0.350 52.525 53.050 -0.291 0.000 0.865 109 N CB 0.384 38.762 38.487 -0.183 0.000 1.066 109 N HN 0.447 nan 8.380 nan 0.000 0.515 110 D N 0.486 120.305 120.400 -0.969 0.000 2.358 110 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 110 D C 0.206 176.192 176.300 -0.523 0.000 1.123 110 D CA 0.104 53.731 54.000 -0.622 0.000 0.833 110 D CB 0.733 41.315 40.800 -0.363 0.000 0.946 110 D HN 0.319 nan 8.370 nan 0.000 0.505 111 V N -1.775 117.741 119.914 -0.663 0.000 3.001 111 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 111 V C -0.098 175.538 176.094 -0.764 0.000 1.099 111 V CA -1.363 60.570 62.300 -0.612 0.000 0.989 111 V CB 2.084 33.513 31.823 -0.656 0.000 1.040 111 V HN -0.217 nan 8.190 nan 0.000 0.434 112 N N 1.661 120.022 118.700 -0.565 0.000 2.402 112 N HA 0.220 4.960 4.740 -0.000 0.000 0.252 112 N C -0.049 175.224 175.510 -0.395 0.000 1.118 112 N CA -0.311 52.485 53.050 -0.423 0.000 0.945 112 N CB 0.309 38.676 38.487 -0.201 0.000 1.147 112 N HN 0.881 nan 8.380 nan 0.000 0.495 113 W N 2.370 123.644 121.300 -0.042 0.000 3.310 113 W HA 0.100 4.760 4.660 -0.000 0.000 0.259 113 W C 1.109 177.690 176.519 0.103 0.000 1.324 113 W CA -0.554 56.805 57.345 0.022 0.000 1.636 113 W CB 0.221 29.683 29.460 0.003 0.000 1.104 113 W HN 0.565 nan 8.180 nan 0.000 0.722 114 c N 0.480 119.237 118.600 0.261 0.000 2.791 114 c HA -0.006 4.564 4.570 -0.000 0.000 0.270 114 c C 2.733 176.930 174.090 0.178 0.000 1.257 114 c CA 0.081 56.558 56.329 0.246 0.000 1.699 114 c CB -1.363 41.302 42.510 0.259 0.000 1.904 114 c HN 0.540 nan 8.230 nan 0.000 0.603 115 M N 0.762 120.443 119.600 0.136 0.000 2.252 115 M HA -0.159 4.321 4.480 -0.000 0.000 0.257 115 M C 1.609 177.990 176.300 0.134 0.000 1.077 115 M CA 2.616 57.977 55.300 0.103 0.000 1.066 115 M CB -0.476 32.159 32.600 0.058 0.000 1.380 115 M HN 0.221 nan 8.290 nan 0.000 0.412 116 A N 0.304 123.230 122.820 0.178 0.000 2.430 116 A HA 0.307 4.627 4.320 -0.000 0.000 0.243 116 A C 0.294 177.956 177.584 0.130 0.000 1.254 116 A CA -0.564 51.568 52.037 0.158 0.000 0.914 116 A CB -0.347 18.769 19.000 0.194 0.000 0.998 116 A HN 0.591 nan 8.150 nan 0.000 0.515 117 N N -0.019 118.758 118.700 0.128 0.000 2.424 117 N HA 0.042 4.782 4.740 -0.000 0.000 0.257 117 N C 0.884 176.441 175.510 0.079 0.000 1.250 117 N CA 0.010 53.122 53.050 0.104 0.000 0.946 117 N CB 0.785 39.339 38.487 0.112 0.000 1.175 117 N HN 0.334 nan 8.380 nan 0.000 0.477 118 E N 0.867 121.104 120.200 0.062 0.000 2.114 118 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 118 E C 0.007 176.635 176.600 0.046 0.000 1.008 118 E CA 1.461 57.889 56.400 0.047 0.000 0.810 118 E CB 0.120 29.841 29.700 0.035 0.000 0.739 118 E HN 0.457 nan 8.360 nan 0.000 0.456 119 N N -1.053 117.677 118.700 0.050 0.000 2.410 119 N HA 0.055 4.795 4.740 -0.000 0.000 0.287 119 N C -0.444 175.109 175.510 0.071 0.000 1.044 119 N CA 0.333 53.413 53.050 0.050 0.000 0.881 119 N CB 1.529 40.036 38.487 0.033 0.000 1.405 119 N HN 0.076 nan 8.380 nan 0.000 0.490 120 S N 1.040 116.786 115.700 0.077 0.000 2.603 120 S HA 0.008 4.478 4.470 -0.000 0.000 0.220 120 S C 0.492 175.167 174.600 0.125 0.000 0.967 120 S CA -0.087 58.173 58.200 0.101 0.000 0.920 120 S CB -0.394 62.856 63.200 0.083 0.000 0.773 120 S HN 0.495 nan 8.310 nan 0.000 0.529 121 T N 3.894 118.513 114.554 0.109 0.000 2.829 121 T HA 0.184 4.534 4.350 -0.000 0.000 0.293 121 T C -0.463 174.353 174.700 0.192 0.000 0.970 121 T CA -0.151 62.028 62.100 0.132 0.000 1.168 121 T CB -0.250 68.667 68.868 0.082 0.000 0.911 121 T HN 0.376 nan 8.240 nan 0.000 0.535 122 F N 3.896 123.906 119.950 0.100 0.000 2.467 122 F HA 0.295 4.822 4.527 -0.000 0.000 0.362 122 F C 0.966 176.889 175.800 0.206 0.000 1.090 122 F CA -0.489 57.593 58.000 0.137 0.000 1.202 122 F CB 0.663 39.726 39.000 0.105 0.000 1.113 122 F HN 0.710 nan 8.300 nan 0.000 0.541 123 H N 5.009 123.673 119.070 -0.677 0.000 2.348 123 H HA 0.287 4.843 4.556 -0.000 0.000 0.313 123 H C -0.070 174.795 175.328 -0.772 0.000 1.051 123 H CA 1.201 56.916 56.048 -0.554 0.000 1.420 123 H CB 0.402 30.000 29.762 -0.274 0.000 1.484 123 H HN 0.696 nan 8.280 nan 0.000 0.609 124 c N -1.448 116.636 118.600 -0.860 0.000 3.321 124 c HA 0.733 5.303 4.570 -0.000 0.000 0.329 124 c C -0.642 173.381 174.090 -0.111 0.000 1.394 124 c CA -0.740 55.296 56.329 -0.488 0.000 1.291 124 c CB 1.427 43.750 42.510 -0.311 0.000 1.606 124 c HN 0.411 nan 8.230 nan 0.000 0.463 125 T N 2.052 116.692 114.554 0.143 0.000 2.855 125 T HA 0.777 5.127 4.350 -0.000 0.000 0.281 125 T C 0.212 175.013 174.700 0.169 0.000 1.007 125 T CA -0.031 62.218 62.100 0.249 0.000 1.009 125 T CB 1.569 70.594 68.868 0.261 0.000 0.983 125 T HN 1.146 nan 8.240 nan 0.000 0.455 126 T N -0.698 113.985 114.554 0.214 0.000 2.950 126 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 126 T C -0.365 174.477 174.700 0.238 0.000 1.035 126 T CA -0.881 61.331 62.100 0.187 0.000 1.028 126 T CB 1.381 70.340 68.868 0.151 0.000 1.109 126 T HN 0.304 nan 8.240 nan 0.000 0.514 127 S N 1.180 116.988 115.700 0.179 0.000 2.542 127 S HA 0.458 4.928 4.470 -0.000 0.000 0.245 127 S C -0.455 174.096 174.600 -0.081 0.000 1.325 127 S CA -0.722 57.502 58.200 0.040 0.000 1.176 127 S CB 0.551 63.888 63.200 0.229 0.000 1.045 127 S HN 0.697 nan 8.310 nan 0.000 0.481 128 V N 3.768 123.617 119.914 -0.108 0.000 2.432 128 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 128 V C 0.182 176.197 176.094 -0.131 0.000 1.043 128 V CA -0.822 61.440 62.300 -0.065 0.000 0.925 128 V CB 1.062 32.919 31.823 0.055 0.000 0.985 128 V HN 0.716 nan 8.190 nan 0.000 0.466 129 L N 6.111 127.273 121.223 -0.101 0.000 2.418 129 L HA 0.229 4.569 4.340 -0.000 0.000 0.274 129 L C 0.792 177.653 176.870 -0.014 0.000 1.135 129 L CA 0.835 55.632 54.840 -0.071 0.000 0.870 129 L CB 1.161 43.194 42.059 -0.044 0.000 1.154 129 L HN 0.485 nan 8.230 nan 0.000 0.462 130 V N 4.627 124.541 119.914 -0.001 0.000 2.436 130 V HA 0.546 4.666 4.120 -0.000 0.000 0.240 130 V C 1.151 177.278 176.094 0.054 0.000 1.040 130 V CA 1.030 63.335 62.300 0.008 0.000 1.052 130 V CB -0.482 31.325 31.823 -0.027 0.000 0.707 130 V HN 1.038 nan 8.190 nan 0.000 0.469 131 G N -1.251 107.615 108.800 0.111 0.000 2.333 131 G HA2 0.287 4.247 3.960 -0.000 0.000 0.288 131 G HA3 0.287 4.247 3.960 -0.000 0.000 0.288 131 G C -1.589 173.363 174.900 0.087 0.000 1.286 131 G CA -0.926 44.252 45.100 0.131 0.000 0.865 131 G HN 0.109 nan 8.290 nan 0.000 0.506 132 L N 0.912 122.084 121.223 -0.085 0.000 2.426 132 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 132 L C 1.220 177.994 176.870 -0.160 0.000 1.169 132 L CA -0.069 54.583 54.840 -0.313 0.000 0.836 132 L CB 1.006 42.875 42.059 -0.315 0.000 1.112 132 L HN 0.898 nan 8.230 nan 0.000 0.465 133 A N 3.480 126.201 122.820 -0.165 0.000 2.298 133 A HA 0.935 5.255 4.320 -0.000 0.000 0.302 133 A C -0.364 177.175 177.584 -0.074 0.000 1.177 133 A CA -0.292 51.703 52.037 -0.069 0.000 0.912 133 A CB 1.257 20.246 19.000 -0.019 0.000 1.331 133 A HN 0.636 nan 8.150 nan 0.000 0.504 134 K N 0.000 120.378 120.400 -0.036 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 134 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543