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 3n7s_1_B DATA FIRST_RESID 32 DATA SEQUENCE IQLGVTRNKI MTAQYEcYQK IMQDXXXXAE GVYcNRTWDG WLcWNDVAAG DATA SEQUENCE TESMQLcPDY FQDFDPSEKV TKIcDQDGNW FRHPASNRTW TNYTQcNVN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.125 176.117 0.013 0.000 1.063 32 I CA 0.000 61.305 61.300 0.008 0.000 1.566 32 I CB 0.000 38.005 38.000 0.009 0.000 1.214 33 Q N 0.314 120.121 119.800 0.011 0.000 2.424 33 Q HA 0.623 4.963 4.340 0.000 0.000 0.204 33 Q C 0.892 176.894 176.000 0.003 0.000 0.933 33 Q CA 1.074 56.886 55.803 0.015 0.000 0.929 33 Q CB 0.043 28.790 28.738 0.014 0.000 1.037 33 Q HN 0.866 nan 8.270 nan 0.000 0.511 34 L N -0.069 121.152 121.223 -0.003 0.000 2.399 34 L HA 0.844 5.184 4.340 0.000 0.000 0.266 34 L C 1.115 177.979 176.870 -0.010 0.000 1.114 34 L CA 0.308 55.140 54.840 -0.012 0.000 0.804 34 L CB 0.636 42.686 42.059 -0.014 0.000 1.146 34 L HN 0.578 nan 8.230 nan 0.000 0.451 35 G N 0.687 109.477 108.800 -0.016 0.000 2.331 35 G HA2 -0.039 3.921 3.960 0.000 0.000 0.479 35 G HA3 -0.039 3.921 3.960 0.000 0.000 0.479 35 G C 0.534 175.423 174.900 -0.019 0.000 1.262 35 G CA -0.529 44.563 45.100 -0.013 0.000 1.029 35 G HN 0.381 nan 8.290 nan 0.000 0.487 36 V N 0.613 120.520 119.914 -0.013 0.000 2.277 36 V HA -0.252 3.868 4.120 0.000 0.000 0.253 36 V C 3.140 179.218 176.094 -0.027 0.000 1.067 36 V CA 3.527 65.818 62.300 -0.014 0.000 1.047 36 V CB -1.404 30.417 31.823 -0.003 0.000 0.649 36 V HN 0.982 nan 8.190 nan 0.000 0.447 37 T N -0.653 113.881 114.554 -0.033 0.000 2.643 37 T HA -0.258 4.092 4.350 0.000 0.000 0.264 37 T C 2.070 176.693 174.700 -0.128 0.000 1.045 37 T CA 1.930 63.984 62.100 -0.077 0.000 1.155 37 T CB -0.298 68.545 68.868 -0.042 0.000 0.863 37 T HN 0.341 nan 8.240 nan 0.000 0.420 38 R N 1.015 121.466 120.500 -0.081 0.000 2.096 38 R HA -0.086 4.254 4.340 0.000 0.000 0.235 38 R C 2.397 178.630 176.300 -0.111 0.000 1.127 38 R CA 1.684 57.728 56.100 -0.094 0.000 0.968 38 R CB -0.353 29.915 30.300 -0.052 0.000 0.861 38 R HN 0.487 nan 8.270 nan 0.000 0.440 39 N N 0.234 118.883 118.700 -0.085 0.000 2.069 39 N HA -0.197 4.543 4.740 0.000 0.000 0.191 39 N C 1.281 176.742 175.510 -0.082 0.000 1.031 39 N CA 1.727 54.731 53.050 -0.078 0.000 0.852 39 N CB 0.109 38.563 38.487 -0.055 0.000 1.018 39 N HN 0.144 nan 8.380 nan 0.000 0.423 40 K N -0.053 120.300 120.400 -0.080 0.000 2.057 40 K HA -0.073 4.247 4.320 0.000 0.000 0.207 40 K C 2.011 178.534 176.600 -0.128 0.000 1.049 40 K CA 1.395 57.663 56.287 -0.031 0.000 0.931 40 K CB -0.141 32.404 32.500 0.075 0.000 0.714 40 K HN 0.325 nan 8.250 nan 0.000 0.440 41 I N 0.657 121.003 120.570 -0.372 0.000 2.252 41 I HA -0.247 3.923 4.170 0.000 0.000 0.245 41 I C 2.320 178.354 176.117 -0.139 0.000 1.102 41 I CA 0.859 61.912 61.300 -0.410 0.000 1.385 41 I CB -0.219 37.481 38.000 -0.501 0.000 1.064 41 I HN 0.164 nan 8.210 nan 0.000 0.414 42 M N 0.081 119.600 119.600 -0.136 0.000 2.175 42 M HA -0.128 4.352 4.480 0.000 0.000 0.264 42 M C 2.380 178.615 176.300 -0.110 0.000 1.063 42 M CA 1.750 56.978 55.300 -0.119 0.000 1.119 42 M CB -1.520 31.017 32.600 -0.105 0.000 1.377 42 M HN 0.218 nan 8.290 nan 0.000 0.415 43 T N 1.125 115.632 114.554 -0.078 0.000 2.777 43 T HA -0.024 4.326 4.350 0.000 0.000 0.266 43 T C 1.931 176.624 174.700 -0.011 0.000 1.040 43 T CA 1.540 63.624 62.100 -0.026 0.000 1.141 43 T CB -0.232 68.627 68.868 -0.014 0.000 0.868 43 T HN 0.475 nan 8.240 nan 0.000 0.444 44 A N 1.155 123.963 122.820 -0.021 0.000 1.898 44 A HA -0.143 4.177 4.320 0.000 0.000 0.216 44 A C 2.274 179.578 177.584 -0.466 0.000 1.181 44 A CA 1.785 53.813 52.037 -0.014 0.000 0.620 44 A CB -0.709 18.486 19.000 0.325 0.000 0.819 44 A HN 0.552 nan 8.150 nan 0.000 0.442 45 Q N -1.832 117.429 119.800 -0.898 0.000 2.050 45 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 45 Q C 1.980 177.545 176.000 -0.726 0.000 0.980 45 Q CA 2.025 56.834 55.803 -1.657 0.000 0.840 45 Q CB -0.377 27.674 28.738 -1.144 0.000 0.898 45 Q HN 0.745 nan 8.270 nan 0.000 0.424 46 Y N 1.318 121.368 120.300 -0.416 0.000 2.128 46 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 46 Y C 2.126 177.928 175.900 -0.164 0.000 1.154 46 Y CA 2.295 60.275 58.100 -0.199 0.000 1.149 46 Y CB -0.225 38.151 38.460 -0.140 0.000 0.976 46 Y HN 0.265 nan 8.280 nan 0.000 0.505 47 E N -0.942 119.179 120.200 -0.131 0.000 2.110 47 E HA -0.256 4.094 4.350 0.000 0.000 0.193 47 E C 2.375 178.848 176.600 -0.210 0.000 0.988 47 E CA 1.278 57.580 56.400 -0.164 0.000 0.804 47 E CB -0.494 29.183 29.700 -0.037 0.000 0.745 47 E HN 0.592 nan 8.360 nan 0.000 0.458 48 c N -0.027 118.404 118.600 -0.282 0.000 2.436 48 c HA -0.141 4.429 4.570 0.000 0.000 0.277 48 c C 2.431 176.362 174.090 -0.265 0.000 1.241 48 c CA 0.869 57.036 56.329 -0.269 0.000 1.721 48 c CB -1.225 41.090 42.510 -0.324 0.000 2.043 48 c HN 0.592 nan 8.230 nan 0.000 0.472 49 Y N 0.212 120.369 120.300 -0.239 0.000 2.274 49 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 49 Y C 2.867 178.644 175.900 -0.205 0.000 1.145 49 Y CA 1.313 59.299 58.100 -0.190 0.000 1.203 49 Y CB -0.280 38.052 38.460 -0.212 0.000 0.984 49 Y HN 0.378 nan 8.280 nan 0.000 0.533 50 Q N 0.734 120.423 119.800 -0.184 0.000 2.084 50 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 50 Q C 2.004 177.941 176.000 -0.105 0.000 0.978 50 Q CA 1.451 57.121 55.803 -0.222 0.000 0.844 50 Q CB -0.260 28.256 28.738 -0.371 0.000 0.898 50 Q HN 0.507 nan 8.270 nan 0.000 0.426 51 K N 0.099 120.448 120.400 -0.086 0.000 2.057 51 K HA -0.045 4.275 4.320 0.000 0.000 0.206 51 K C 2.236 178.839 176.600 0.006 0.000 1.050 51 K CA 0.838 57.105 56.287 -0.034 0.000 0.935 51 K CB -0.124 32.360 32.500 -0.026 0.000 0.715 51 K HN 0.151 nan 8.250 nan 0.000 0.439 52 I N 0.986 121.575 120.570 0.032 0.000 2.226 52 I HA -0.284 3.886 4.170 0.000 0.000 0.245 52 I C 2.638 178.795 176.117 0.067 0.000 1.100 52 I CA 1.036 62.385 61.300 0.083 0.000 1.374 52 I CB -0.129 37.965 38.000 0.158 0.000 1.057 52 I HN 0.247 nan 8.210 nan 0.000 0.413 53 M N 0.184 119.812 119.600 0.047 0.000 2.132 53 M HA -0.215 4.265 4.480 0.000 0.000 0.263 53 M C 1.772 178.074 176.300 0.004 0.000 1.065 53 M CA 1.856 57.168 55.300 0.020 0.000 1.122 53 M CB -0.142 32.454 32.600 -0.007 0.000 1.365 53 M HN 0.252 nan 8.290 nan 0.000 0.411 54 Q N 1.154 120.949 119.800 -0.008 0.000 2.373 54 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 54 Q C -0.921 175.078 176.000 -0.002 0.000 0.942 54 Q CA 0.238 56.034 55.803 -0.011 0.000 0.953 54 Q CB 0.061 28.785 28.738 -0.023 0.000 1.022 54 Q HN 0.655 nan 8.270 nan 0.000 0.502 61 E N 0.688 120.917 120.200 0.048 0.000 2.044 61 E HA 0.676 5.026 4.350 0.000 0.000 0.282 61 E C 0.979 177.726 176.600 0.246 0.000 1.031 61 E CA 0.435 56.905 56.400 0.117 0.000 0.824 61 E CB 0.565 nan 29.700 nan 0.000 1.076 61 E HN 2.738 nan 8.360 nan 0.000 0.395 62 G N -0.194 108.726 108.800 0.200 0.000 2.362 62 G HA2 0.088 4.049 3.960 0.000 0.000 0.517 62 G HA3 0.088 4.049 3.960 0.000 0.000 0.517 62 G C -0.479 174.548 174.900 0.212 0.000 1.256 62 G CA -0.338 44.864 45.100 0.169 0.000 1.027 62 G HN 1.227 nan 8.290 nan 0.000 0.491 63 V N 0.843 120.790 119.914 0.057 0.000 2.407 63 V HA 0.676 4.796 4.120 0.000 0.000 0.278 63 V C -0.525 175.519 176.094 -0.083 0.000 1.037 63 V CA -0.172 62.145 62.300 0.028 0.000 0.900 63 V CB 0.688 32.486 31.823 -0.042 0.000 0.983 63 V HN 0.653 nan 8.190 nan 0.000 0.459 64 Y N 1.842 122.096 120.300 -0.076 0.000 2.524 64 Y HA 0.501 5.051 4.550 0.000 0.000 0.347 64 Y C 0.187 175.985 175.900 -0.169 0.000 1.005 64 Y CA -0.700 57.335 58.100 -0.107 0.000 1.025 64 Y CB 1.798 40.227 38.460 -0.052 0.000 1.275 64 Y HN 0.558 nan 8.280 nan 0.000 0.460 65 c N 2.558 121.046 118.600 -0.186 0.000 2.452 65 c HA 0.291 4.861 4.570 0.000 0.000 0.379 65 c C 0.394 174.453 174.090 -0.052 0.000 1.275 65 c CA -0.896 55.172 56.329 -0.436 0.000 2.056 65 c CB -0.989 40.650 42.510 -1.450 0.000 2.506 65 c HN 0.816 nan 8.230 nan 0.000 0.560 66 N N 1.166 119.947 118.700 0.135 0.000 2.467 66 N HA 0.219 4.959 4.740 0.000 0.000 0.262 66 N C 0.105 175.897 175.510 0.470 0.000 1.234 66 N CA -0.593 52.617 53.050 0.268 0.000 0.952 66 N CB 0.532 39.144 38.487 0.209 0.000 1.158 66 N HN 0.615 nan 8.380 nan 0.000 0.463 67 R N 0.821 121.528 120.500 0.345 0.000 2.583 67 R HA -0.011 4.329 4.340 0.000 0.000 0.274 67 R C -0.616 175.880 176.300 0.326 0.000 0.998 67 R CA 0.736 57.042 56.100 0.344 0.000 1.081 67 R CB 0.260 30.688 30.300 0.214 0.000 0.940 67 R HN 0.494 nan 8.270 nan 0.000 0.413 68 T N 3.967 118.694 114.554 0.288 0.000 2.883 68 T HA 0.287 4.637 4.350 0.000 0.000 0.301 68 T C -1.818 172.986 174.700 0.173 0.000 1.158 68 T CA -0.709 61.503 62.100 0.186 0.000 1.007 68 T CB 0.807 69.720 68.868 0.074 0.000 1.186 68 T HN 0.684 nan 8.240 nan 0.000 0.499 69 W N 5.243 126.483 121.300 -0.100 0.000 2.329 69 W HA 0.307 4.967 4.660 0.000 0.000 0.312 69 W C -0.033 176.472 176.519 -0.024 0.000 1.054 69 W CA -0.774 56.473 57.345 -0.163 0.000 1.245 69 W CB 1.160 30.309 29.460 -0.517 0.000 1.255 69 W HN 0.914 nan 8.180 nan 0.000 0.436 70 D N 2.980 123.095 120.400 -0.475 0.000 2.340 70 D HA 0.120 4.760 4.640 0.000 0.000 0.220 70 D C 1.521 177.434 176.300 -0.645 0.000 1.039 70 D CA 0.871 54.647 54.000 -0.374 0.000 0.866 70 D CB 0.266 41.045 40.800 -0.035 0.000 0.913 70 D HN 0.708 nan 8.370 nan 0.000 0.523 71 G N -0.783 107.050 108.800 -1.611 0.000 2.253 71 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 71 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 71 G C 0.570 174.486 174.900 -1.639 0.000 0.997 71 G CA 0.065 44.327 45.100 -1.398 0.000 0.640 71 G HN 0.314 nan 8.290 nan 0.000 0.496 72 W N -0.038 120.725 121.300 -0.897 0.000 4.084 72 W HA 0.662 5.322 4.660 0.000 0.000 0.203 72 W C 0.820 177.263 176.519 -0.127 0.000 1.101 72 W CA -0.311 56.883 57.345 -0.252 0.000 1.673 72 W CB 0.535 29.981 29.460 -0.022 0.000 0.705 72 W HN 0.135 nan 8.180 nan 0.000 0.897 73 L N 0.443 121.637 121.223 -0.048 0.000 2.371 73 L HA 0.526 4.866 4.340 0.000 0.000 0.262 73 L C -0.739 176.096 176.870 -0.058 0.000 1.006 73 L CA -0.975 53.885 54.840 0.033 0.000 0.818 73 L CB 2.188 44.179 42.059 -0.114 0.000 1.354 73 L HN -0.235 nan 8.230 nan 0.000 0.415 74 c N 1.127 119.721 118.600 -0.009 0.000 2.350 74 c HA 0.623 5.193 4.570 0.000 0.000 0.348 74 c C -1.087 172.786 174.090 -0.360 0.000 1.260 74 c CA -0.488 55.860 56.329 0.032 0.000 1.966 74 c CB 0.018 42.584 42.510 0.093 0.000 2.380 74 c HN 0.681 nan 8.230 nan 0.000 0.535 75 W N 5.540 126.838 121.300 -0.003 0.000 2.683 75 W HA 0.415 5.076 4.660 0.000 0.000 0.329 75 W C 0.074 176.669 176.519 0.128 0.000 1.037 75 W CA -0.545 56.791 57.345 -0.016 0.000 1.232 75 W CB 0.648 29.931 29.460 -0.295 0.000 1.390 75 W HN 0.613 nan 8.180 nan 0.000 0.465 76 N N 1.755 120.670 118.700 0.358 0.000 2.399 76 N HA 0.060 4.800 4.740 0.000 0.000 0.250 76 N C -0.521 175.248 175.510 0.432 0.000 1.272 76 N CA -0.102 53.135 53.050 0.312 0.000 0.928 76 N CB 0.494 39.104 38.487 0.206 0.000 1.158 76 N HN 0.470 nan 8.380 nan 0.000 0.463 77 D N -0.360 120.234 120.400 0.324 0.000 2.443 77 D HA 0.224 4.864 4.640 0.000 0.000 0.239 77 D C -0.195 176.308 176.300 0.338 0.000 1.136 77 D CA 0.106 54.299 54.000 0.320 0.000 0.879 77 D CB 0.762 41.676 40.800 0.190 0.000 1.195 77 D HN -0.017 nan 8.370 nan 0.000 0.443 78 V N 0.569 120.653 119.914 0.283 0.000 3.049 78 V HA 0.642 4.762 4.120 0.000 0.000 0.309 78 V C -0.841 175.204 176.094 -0.081 0.000 1.148 78 V CA -0.998 61.405 62.300 0.172 0.000 0.990 78 V CB 1.997 33.907 31.823 0.146 0.000 1.039 78 V HN 0.827 nan 8.190 nan 0.000 0.430 79 A N 3.813 126.422 122.820 -0.351 0.000 2.483 79 A HA 0.702 5.022 4.320 0.000 0.000 0.238 79 A C 0.692 178.025 177.584 -0.419 0.000 1.070 79 A CA 0.541 52.132 52.037 -0.744 0.000 0.770 79 A CB 0.214 18.855 19.000 -0.599 0.000 1.008 79 A HN 2.016 nan 8.150 nan 0.000 0.497 80 A N 1.163 123.746 122.820 -0.395 0.000 2.565 80 A HA 0.466 4.786 4.320 0.000 0.000 0.237 80 A C 1.612 179.080 177.584 -0.193 0.000 1.053 80 A CA 0.840 52.722 52.037 -0.259 0.000 0.755 80 A CB -0.753 18.129 19.000 -0.197 0.000 0.980 80 A HN 2.794 nan 8.150 nan 0.000 0.506 81 G N 1.094 109.804 108.800 -0.150 0.000 2.136 81 G HA2 -0.093 3.867 3.960 0.000 0.000 0.242 81 G HA3 -0.093 3.867 3.960 0.000 0.000 0.242 81 G C 0.478 175.324 174.900 -0.090 0.000 0.989 81 G CA 1.176 46.215 45.100 -0.102 0.000 0.682 81 G HN 2.276 nan 8.290 nan 0.000 0.522 82 T N -1.914 112.579 114.554 -0.102 0.000 2.925 82 T HA 0.654 5.004 4.350 0.000 0.000 0.285 82 T C -0.258 174.431 174.700 -0.018 0.000 1.021 82 T CA 0.094 62.161 62.100 -0.056 0.000 1.042 82 T CB 2.292 71.132 68.868 -0.047 0.000 1.037 82 T HN 0.439 nan 8.240 nan 0.000 0.481 83 E N 2.410 122.615 120.200 0.007 0.000 2.092 83 E HA 0.453 4.803 4.350 0.000 0.000 0.271 83 E C -0.607 176.039 176.600 0.077 0.000 0.919 83 E CA -0.652 55.763 56.400 0.025 0.000 0.760 83 E CB 0.863 30.558 29.700 -0.009 0.000 1.106 83 E HN 0.652 nan 8.360 nan 0.000 0.408 84 S N 4.072 119.857 115.700 0.141 0.000 2.617 84 S HA 0.487 4.957 4.470 0.000 0.000 0.269 84 S C -0.234 174.540 174.600 0.290 0.000 1.292 84 S CA -0.429 57.931 58.200 0.267 0.000 1.010 84 S CB 0.947 64.441 63.200 0.490 0.000 0.944 84 S HN 0.669 nan 8.310 nan 0.000 0.536 85 M N 1.535 121.342 119.600 0.345 0.000 2.421 85 M HA 0.381 4.861 4.480 0.000 0.000 0.287 85 M C -1.741 174.655 176.300 0.160 0.000 1.183 85 M CA -0.244 55.206 55.300 0.249 0.000 0.916 85 M CB 1.865 34.531 32.600 0.109 0.000 1.701 85 M HN 0.707 nan 8.290 nan 0.000 0.470 86 Q N 2.254 122.094 119.800 0.066 0.000 2.590 86 Q HA 0.594 4.934 4.340 0.000 0.000 0.295 86 Q C -1.621 174.342 176.000 -0.063 0.000 0.973 86 Q CA -1.012 54.736 55.803 -0.091 0.000 0.768 86 Q CB 2.735 31.270 28.738 -0.339 0.000 1.479 86 Q HN 0.635 nan 8.270 nan 0.000 0.419 87 L N 0.600 121.778 121.223 -0.075 0.000 2.418 87 L HA 0.305 4.645 4.340 0.000 0.000 0.265 87 L C -0.183 176.653 176.870 -0.056 0.000 1.143 87 L CA -0.704 54.102 54.840 -0.057 0.000 0.809 87 L CB 0.676 42.705 42.059 -0.050 0.000 1.124 87 L HN 0.664 nan 8.230 nan 0.000 0.456 88 c N 3.243 121.817 118.600 -0.043 0.000 2.611 88 c HA 0.119 4.689 4.570 0.000 0.000 0.416 88 c C -1.503 172.581 174.090 -0.011 0.000 1.366 88 c CA -0.924 55.401 56.329 -0.006 0.000 1.761 88 c CB -0.727 41.732 42.510 -0.084 0.000 2.619 88 c HN 0.495 nan 8.230 nan 0.000 0.606 89 P HA 0.140 nan 4.420 nan 0.000 0.274 89 P C -0.256 176.869 177.300 -0.291 0.000 1.231 89 P CA 0.160 63.035 63.100 -0.376 0.000 0.790 89 P CB 0.627 31.747 31.700 -0.968 0.000 0.951 90 D N 0.258 120.456 120.400 -0.336 0.000 2.434 90 D HA -0.055 4.585 4.640 0.000 0.000 0.232 90 D C 0.758 176.943 176.300 -0.193 0.000 1.166 90 D CA -0.116 53.791 54.000 -0.156 0.000 0.830 90 D CB -0.714 40.045 40.800 -0.069 0.000 0.960 90 D HN 0.171 nan 8.370 nan 0.000 0.497 91 Y N 0.390 120.454 120.300 -0.392 0.000 2.224 91 Y HA 0.064 4.614 4.550 0.000 0.000 0.289 91 Y C 0.526 175.882 175.900 -0.906 0.000 1.146 91 Y CA 0.082 57.720 58.100 -0.770 0.000 1.182 91 Y CB -0.645 37.055 38.460 -1.267 0.000 0.983 91 Y HN -0.057 nan 8.280 nan 0.000 0.524 92 F N -0.737 119.106 119.950 -0.180 0.000 2.532 92 F HA 0.364 4.891 4.527 0.000 0.000 0.321 92 F C 1.371 177.129 175.800 -0.070 0.000 1.089 92 F CA -1.624 56.247 58.000 -0.214 0.000 0.926 92 F CB 1.138 39.834 39.000 -0.508 0.000 1.168 92 F HN -0.298 nan 8.300 nan 0.000 0.459 93 Q N 1.101 120.995 119.800 0.157 0.000 2.234 93 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 93 Q C 0.906 176.995 176.000 0.148 0.000 0.980 93 Q CA 1.942 57.817 55.803 0.119 0.000 0.869 93 Q CB 0.001 28.791 28.738 0.087 0.000 0.912 93 Q HN 0.803 nan 8.270 nan 0.000 0.436 94 D N -0.913 119.602 120.400 0.192 0.000 2.328 94 D HA -0.041 4.599 4.640 0.000 0.000 0.226 94 D C -0.261 176.272 176.300 0.389 0.000 1.066 94 D CA 0.029 54.159 54.000 0.218 0.000 0.861 94 D CB -0.157 40.738 40.800 0.158 0.000 0.912 94 D HN 0.024 nan 8.370 nan 0.000 0.521 95 F N 1.541 121.545 119.950 0.089 0.000 2.399 95 F HA 0.268 4.795 4.527 0.000 0.000 0.334 95 F C 0.532 176.345 175.800 0.023 0.000 1.097 95 F CA -1.907 56.129 58.000 0.061 0.000 1.076 95 F CB 1.372 40.424 39.000 0.086 0.000 1.162 95 F HN -0.268 nan 8.300 nan 0.000 0.495 96 D N 5.595 126.036 120.400 0.069 0.000 2.396 96 D HA 0.248 4.888 4.640 0.000 0.000 0.225 96 D C -1.799 174.504 176.300 0.004 0.000 1.121 96 D CA -2.415 51.599 54.000 0.024 0.000 0.853 96 D CB 1.534 42.324 40.800 -0.017 0.000 1.043 96 D HN 0.144 nan 8.370 nan 0.000 0.500 97 P HA -0.104 nan 4.420 nan 0.000 0.228 97 P C 0.880 178.170 177.300 -0.016 0.000 1.151 97 P CA 0.560 63.662 63.100 0.003 0.000 0.770 97 P CB 0.195 31.897 31.700 0.004 0.000 0.786 98 S N -2.656 113.035 115.700 -0.016 0.000 2.528 98 S HA 0.055 4.525 4.470 0.000 0.000 0.219 98 S C 0.986 175.568 174.600 -0.030 0.000 0.985 98 S CA -0.079 58.109 58.200 -0.020 0.000 0.914 98 S CB -0.399 62.793 63.200 -0.013 0.000 0.776 98 S HN -0.040 nan 8.310 nan 0.000 0.526 99 E N 2.078 122.251 120.200 -0.044 0.000 2.374 99 E HA 0.368 4.718 4.350 0.000 0.000 0.260 99 E C -0.421 176.141 176.600 -0.063 0.000 1.101 99 E CA 0.091 56.453 56.400 -0.062 0.000 0.907 99 E CB 0.673 30.314 29.700 -0.098 0.000 1.014 99 E HN 0.417 nan 8.360 nan 0.000 0.427 100 K N 0.446 120.809 120.400 -0.061 0.000 2.123 100 K HA 0.471 4.791 4.320 0.000 0.000 0.259 100 K C -0.712 175.844 176.600 -0.073 0.000 0.960 100 K CA -0.780 55.477 56.287 -0.051 0.000 0.872 100 K CB 1.732 34.215 32.500 -0.029 0.000 1.079 100 K HN 0.134 nan 8.250 nan 0.000 0.440 101 V N 1.760 121.640 119.914 -0.056 0.000 2.513 101 V HA 0.386 4.506 4.120 0.000 0.000 0.299 101 V C 0.022 176.122 176.094 0.011 0.000 1.035 101 V CA -0.711 61.521 62.300 -0.112 0.000 0.889 101 V CB 1.614 33.352 31.823 -0.143 0.000 0.988 101 V HN 1.007 nan 8.190 nan 0.000 0.440 102 T N 1.402 115.875 114.554 -0.135 0.000 2.907 102 T HA 0.761 5.111 4.350 0.000 0.000 0.292 102 T C -0.927 173.530 174.700 -0.406 0.000 1.043 102 T CA -0.893 61.129 62.100 -0.130 0.000 1.003 102 T CB 2.304 71.119 68.868 -0.087 0.000 1.084 102 T HN 0.648 nan 8.240 nan 0.000 0.483 103 K N 2.113 122.218 120.400 -0.492 0.000 2.553 103 K HA 0.544 4.864 4.320 0.000 0.000 0.250 103 K C -1.476 175.049 176.600 -0.125 0.000 0.953 103 K CA -0.788 55.133 56.287 -0.610 0.000 0.800 103 K CB 1.761 33.282 32.500 -1.633 0.000 1.243 103 K HN 0.714 nan 8.250 nan 0.000 0.435 104 I N 3.344 123.944 120.570 0.050 0.000 2.353 104 I HA 0.209 4.379 4.170 0.000 0.000 0.293 104 I C -0.057 176.216 176.117 0.260 0.000 0.992 104 I CA -0.816 60.557 61.300 0.122 0.000 1.268 104 I CB 1.406 39.388 38.000 -0.029 0.000 1.387 104 I HN 0.576 nan 8.210 nan 0.000 0.478 105 c N 7.451 126.062 118.600 0.017 0.000 2.265 105 c HA 0.353 4.923 4.570 0.000 0.000 0.332 105 c C 0.307 174.314 174.090 -0.137 0.000 1.248 105 c CA -0.808 55.343 56.329 -0.296 0.000 1.727 105 c CB -0.782 41.358 42.510 -0.618 0.000 2.348 105 c HN 0.863 nan 8.230 nan 0.000 0.519 106 D N 4.093 124.456 120.400 -0.061 0.000 2.372 106 D HA 0.083 4.724 4.640 0.000 0.000 0.243 106 D C 0.956 177.214 176.300 -0.070 0.000 1.297 106 D CA -0.023 53.970 54.000 -0.012 0.000 0.958 106 D CB 0.584 41.425 40.800 0.068 0.000 1.114 106 D HN 0.639 nan 8.370 nan 0.000 0.496 107 Q N -0.391 119.384 119.800 -0.042 0.000 2.181 107 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 107 Q C 0.931 176.894 176.000 -0.061 0.000 0.980 107 Q CA 1.757 57.528 55.803 -0.054 0.000 0.862 107 Q CB -0.321 28.398 28.738 -0.032 0.000 0.905 107 Q HN 0.508 nan 8.270 nan 0.000 0.429 108 D N -0.486 119.885 120.400 -0.049 0.000 2.349 108 D HA 0.097 4.737 4.640 0.000 0.000 0.224 108 D C 0.662 176.923 176.300 -0.066 0.000 1.029 108 D CA 0.949 54.922 54.000 -0.044 0.000 0.879 108 D CB 0.130 40.915 40.800 -0.025 0.000 0.906 108 D HN 0.438 nan 8.370 nan 0.000 0.528 109 G N 1.373 110.105 108.800 -0.113 0.000 2.182 109 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 109 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 109 G C -0.142 174.651 174.900 -0.177 0.000 1.042 109 G CA -0.369 44.634 45.100 -0.162 0.000 0.775 109 G HN 0.187 nan 8.290 nan 0.000 0.501 110 N N -0.601 118.007 118.700 -0.153 0.000 2.284 110 N HA 0.455 5.196 4.740 0.000 0.000 0.300 110 N C -0.058 175.401 175.510 -0.085 0.000 1.047 110 N CA -0.610 52.384 53.050 -0.093 0.000 0.821 110 N CB 0.927 39.410 38.487 -0.006 0.000 1.337 110 N HN 0.289 nan 8.380 nan 0.000 0.482 111 W N 1.529 122.856 121.300 0.046 0.000 2.223 111 W HA 0.107 4.767 4.660 0.000 0.000 0.334 111 W C 1.017 177.588 176.519 0.086 0.000 1.334 111 W CA -0.412 56.962 57.345 0.048 0.000 1.246 111 W CB 0.191 29.661 29.460 0.016 0.000 1.184 111 W HN 0.374 nan 8.180 nan 0.000 0.563 112 F N 4.579 124.689 119.950 0.266 0.000 2.629 112 F HA 0.063 4.590 4.527 0.000 0.000 0.377 112 F C 0.518 176.443 175.800 0.208 0.000 1.101 112 F CA 0.260 58.368 58.000 0.181 0.000 1.301 112 F CB 0.363 39.465 39.000 0.169 0.000 1.062 112 F HN 0.267 nan 8.300 nan 0.000 0.583 113 R N 4.402 124.433 120.500 -0.781 0.000 2.494 113 R HA 0.160 4.500 4.340 0.000 0.000 0.305 113 R C -0.727 175.016 176.300 -0.929 0.000 0.959 113 R CA -1.108 54.669 56.100 -0.539 0.000 0.864 113 R CB 1.093 31.251 30.300 -0.237 0.000 1.159 113 R HN 0.636 nan 8.270 nan 0.000 0.446 114 H N 5.559 124.361 119.070 -0.447 0.000 3.107 114 H HA -0.004 4.552 4.556 0.000 0.000 0.301 114 H C -1.488 173.683 175.328 -0.262 0.000 0.981 114 H CA -1.025 54.827 56.048 -0.327 0.000 1.443 114 H CB 1.190 30.852 29.762 -0.167 0.000 1.479 114 H HN 0.415 nan 8.280 nan 0.000 0.564 115 P HA -0.125 nan 4.420 nan 0.000 0.218 115 P C 1.028 178.364 177.300 0.059 0.000 1.149 115 P CA 1.543 64.589 63.100 -0.089 0.000 0.817 115 P CB 0.173 31.803 31.700 -0.116 0.000 0.785 116 A N 0.603 123.587 122.820 0.273 0.000 1.898 116 A HA -0.080 4.240 4.320 0.000 0.000 0.214 116 A C 2.383 180.011 177.584 0.072 0.000 1.183 116 A CA 2.134 54.273 52.037 0.169 0.000 0.622 116 A CB -1.100 18.011 19.000 0.185 0.000 0.824 116 A HN 0.390 nan 8.150 nan 0.000 0.444 117 S N -2.249 113.486 115.700 0.059 0.000 2.499 117 S HA 0.095 4.565 4.470 0.000 0.000 0.225 117 S C 0.848 175.457 174.600 0.015 0.000 1.050 117 S CA 0.909 59.101 58.200 -0.014 0.000 0.928 117 S CB -0.076 63.069 63.200 -0.090 0.000 0.803 117 S HN 0.637 nan 8.310 nan 0.000 0.506 118 N N 0.934 119.651 118.700 0.029 0.000 2.901 118 N HA -0.183 4.557 4.740 0.000 0.000 0.248 118 N C -0.190 175.333 175.510 0.022 0.000 1.044 118 N CA 0.780 53.830 53.050 0.000 0.000 0.847 118 N CB -1.603 36.882 38.487 -0.004 0.000 1.127 118 N HN 0.724 nan 8.380 nan 0.000 0.562 119 R N 0.349 120.886 120.500 0.063 0.000 2.349 119 R HA 0.372 4.712 4.340 0.000 0.000 0.299 119 R C -0.465 175.922 176.300 0.145 0.000 1.027 119 R CA 0.010 56.170 56.100 0.101 0.000 0.958 119 R CB 0.514 30.888 30.300 0.122 0.000 1.047 119 R HN 0.155 nan 8.270 nan 0.000 0.468 120 T N 4.284 118.915 114.554 0.128 0.000 2.866 120 T HA -0.100 4.250 4.350 0.000 0.000 0.293 120 T C -0.859 173.993 174.700 0.253 0.000 1.005 120 T CA 0.597 62.788 62.100 0.152 0.000 1.162 120 T CB 0.059 68.993 68.868 0.111 0.000 0.968 120 T HN 0.497 nan 8.240 nan 0.000 0.530 121 W N 3.375 124.748 121.300 0.122 0.000 2.471 121 W HA 0.444 5.104 4.660 0.000 0.000 0.318 121 W C -0.474 176.125 176.519 0.133 0.000 1.034 121 W CA -0.551 56.914 57.345 0.200 0.000 1.224 121 W CB 1.183 30.856 29.460 0.354 0.000 1.335 121 W HN 0.492 nan 8.180 nan 0.000 0.452 122 T N 4.740 118.954 114.554 -0.567 0.000 2.867 122 T HA 0.107 4.457 4.350 0.000 0.000 0.282 122 T C -0.392 173.477 174.700 -1.385 0.000 1.000 122 T CA -0.608 61.028 62.100 -0.773 0.000 1.042 122 T CB 0.894 69.449 68.868 -0.521 0.000 0.973 122 T HN 0.331 nan 8.240 nan 0.000 0.465 123 N N 1.740 119.762 118.700 -1.131 0.000 2.448 123 N HA 0.109 4.849 4.740 0.000 0.000 0.250 123 N C -0.660 174.460 175.510 -0.650 0.000 1.136 123 N CA -0.097 52.374 53.050 -0.964 0.000 0.953 123 N CB -0.175 38.068 38.487 -0.408 0.000 1.251 123 N HN 0.601 nan 8.380 nan 0.000 0.502 124 Y N 0.725 120.781 120.300 -0.406 0.000 2.555 124 Y HA 0.064 4.614 4.550 0.000 0.000 0.259 124 Y C 2.142 177.907 175.900 -0.224 0.000 1.179 124 Y CA -0.053 57.883 58.100 -0.273 0.000 1.230 124 Y CB 0.269 38.569 38.460 -0.267 0.000 1.146 124 Y HN 0.569 nan 8.280 nan 0.000 0.526 125 T N -2.507 112.034 114.554 -0.022 0.000 2.759 125 T HA -0.223 4.127 4.350 0.000 0.000 0.269 125 T C 1.567 176.234 174.700 -0.054 0.000 1.042 125 T CA 1.358 63.467 62.100 0.015 0.000 1.140 125 T CB 0.011 68.942 68.868 0.105 0.000 0.864 125 T HN 0.146 nan 8.240 nan 0.000 0.455 126 Q N -0.048 119.697 119.800 -0.091 0.000 2.451 126 Q HA 0.226 4.566 4.340 0.000 0.000 0.206 126 Q C 2.513 178.399 176.000 -0.190 0.000 0.947 126 Q CA 0.319 56.056 55.803 -0.110 0.000 0.937 126 Q CB -1.061 27.626 28.738 -0.085 0.000 1.025 126 Q HN 0.680 nan 8.270 nan 0.000 0.511 127 c N 0.880 119.280 118.600 -0.334 0.000 2.446 127 c HA -0.041 4.530 4.570 0.000 0.000 0.277 127 c C 2.376 176.119 174.090 -0.579 0.000 1.275 127 c CA 0.831 56.774 56.329 -0.643 0.000 1.727 127 c CB -0.551 41.165 42.510 -1.323 0.000 2.010 127 c HN 0.555 nan 8.230 nan 0.000 0.486 128 N N -0.219 118.240 118.700 -0.401 0.000 2.530 128 N HA 0.080 4.820 4.740 0.000 0.000 0.216 128 N C 1.067 176.531 175.510 -0.077 0.000 1.031 128 N CA 1.915 54.891 53.050 -0.123 0.000 1.063 128 N CB -0.059 38.430 38.487 0.003 0.000 1.346 128 N HN 0.518 nan 8.380 nan 0.000 0.515 129 V N -1.115 118.760 119.914 -0.065 0.000 5.687 129 V HA -0.158 3.962 4.120 0.000 0.000 0.316 129 V C 0.145 176.223 176.094 -0.027 0.000 0.415 129 V CA 2.515 64.784 62.300 -0.052 0.000 0.703 129 V CB -2.876 nan 31.823 nan 0.000 0.460 129 V HN 1.125 nan 8.190 nan 0.000 1.377 130 N N 0.000 118.692 118.700 -0.014 0.000 1.763 130 N HA 0.000 4.740 4.740 0.000 0.000 0.220 130 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 130 N CB 0.000 nan 38.487 nan 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667