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 3ij2_1_B DATA FIRST_RESID 8 DATA SEQUENCE HMGEFSVcDS VSVWVGDKTT ATDIKGKEVT VLAEVNINNS VFRQYFFETK DATA SEQUENCE cRASNPVESG cRGIDSKHWN SYcTTTHTFV KALTTDEKQA AWRFIRIDTA DATA SEQUENCE cVcVLSRKAT 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.277 175.328 -0.085 0.000 0.993 8 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 8 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 9 M N 0.877 120.451 119.600 -0.043 0.000 2.113 9 M HA 0.456 4.936 4.480 0.001 0.000 0.352 9 M C 0.750 176.957 176.300 -0.156 0.000 1.170 9 M CA 1.094 56.323 55.300 -0.119 0.000 1.053 9 M CB 0.694 33.256 32.600 -0.063 0.000 1.601 9 M HN 0.461 nan 8.290 nan 0.000 0.459 10 G N 3.856 112.482 108.800 -0.290 0.000 2.141 10 G HA2 -0.187 3.774 3.960 0.001 0.000 0.231 10 G HA3 -0.187 3.774 3.960 0.001 0.000 0.231 10 G C -0.490 173.991 174.900 -0.698 0.000 0.984 10 G CA 0.108 44.987 45.100 -0.368 0.000 0.660 10 G HN 0.723 nan 8.290 nan 0.000 0.525 11 E N -1.072 118.637 120.200 -0.818 0.000 2.227 11 E HA 0.756 5.107 4.350 0.001 0.000 0.268 11 E C -0.967 175.138 176.600 -0.825 0.000 0.907 11 E CA -0.875 55.156 56.400 -0.614 0.000 0.786 11 E CB 1.422 30.979 29.700 -0.238 0.000 1.191 11 E HN 0.157 nan 8.360 nan 0.000 0.411 12 F N 0.606 120.559 119.950 0.005 0.000 2.561 12 F HA 0.250 4.778 4.527 0.001 0.000 0.313 12 F C 0.448 176.245 175.800 -0.005 0.000 1.126 12 F CA -1.099 56.902 58.000 0.002 0.000 0.918 12 F CB 1.722 40.724 39.000 0.002 0.000 1.199 12 F HN 0.345 nan 8.300 nan 0.000 0.444 13 S N 0.549 116.341 115.700 0.154 0.000 2.587 13 S HA 0.276 4.747 4.470 0.001 0.000 0.260 13 S C 0.475 175.121 174.600 0.076 0.000 1.353 13 S CA -0.593 57.656 58.200 0.081 0.000 0.995 13 S CB 1.217 64.446 63.200 0.048 0.000 0.912 13 S HN 0.470 nan 8.310 nan 0.000 0.568 14 V N -0.746 119.186 119.914 0.031 0.000 3.523 14 V HA 0.204 4.324 4.120 0.001 0.000 0.255 14 V C 0.342 176.434 176.094 -0.004 0.000 1.226 14 V CA 0.019 62.326 62.300 0.011 0.000 1.092 14 V CB 0.075 31.890 31.823 -0.012 0.000 0.817 14 V HN 0.953 nan 8.190 nan 0.000 0.458 15 c N 1.305 119.901 118.600 -0.007 0.000 2.381 15 c HA 0.468 5.038 4.570 0.001 0.000 0.328 15 c C -0.307 173.780 174.090 -0.005 0.000 1.190 15 c CA -1.310 55.009 56.329 -0.017 0.000 1.369 15 c CB 0.596 43.080 42.510 -0.045 0.000 2.029 15 c HN 0.409 nan 8.230 nan 0.000 0.448 16 D N 2.165 122.567 120.400 0.003 0.000 2.339 16 D HA 0.438 5.079 4.640 0.001 0.000 0.245 16 D C 0.070 176.368 176.300 -0.003 0.000 1.115 16 D CA 0.537 54.543 54.000 0.011 0.000 0.917 16 D CB 1.537 42.347 40.800 0.017 0.000 1.192 16 D HN 0.692 nan 8.370 nan 0.000 0.428 17 S N -0.645 115.052 115.700 -0.004 0.000 2.564 17 S HA 0.614 5.085 4.470 0.001 0.000 0.274 17 S C -1.023 173.562 174.600 -0.024 0.000 1.124 17 S CA -0.854 57.335 58.200 -0.019 0.000 0.869 17 S CB 1.729 64.918 63.200 -0.020 0.000 1.105 17 S HN 0.147 nan 8.310 nan 0.000 0.472 18 V N 2.325 122.211 119.914 -0.047 0.000 2.443 18 V HA 0.610 4.731 4.120 0.001 0.000 0.293 18 V C -0.420 175.596 176.094 -0.130 0.000 1.021 18 V CA -0.494 61.768 62.300 -0.064 0.000 0.848 18 V CB 1.559 33.352 31.823 -0.050 0.000 0.998 18 V HN 1.017 nan 8.190 nan 0.000 0.424 19 S N 3.613 119.206 115.700 -0.178 0.000 2.549 19 S HA 0.869 5.339 4.470 0.001 0.000 0.297 19 S C -0.466 173.867 174.600 -0.444 0.000 1.115 19 S CA -0.697 57.251 58.200 -0.420 0.000 1.059 19 S CB 2.217 65.120 63.200 -0.495 0.000 1.046 19 S HN 0.884 nan 8.310 nan 0.000 0.506 20 V N 1.476 121.011 119.914 -0.633 0.000 3.147 20 V HA 0.607 4.728 4.120 0.001 0.000 0.299 20 V C -2.263 173.601 176.094 -0.383 0.000 1.302 20 V CA -1.057 61.032 62.300 -0.352 0.000 1.015 20 V CB 1.608 33.346 31.823 -0.141 0.000 1.086 20 V HN 0.981 nan 8.190 nan 0.000 0.437 21 W N 3.283 124.573 121.300 -0.016 0.000 2.322 21 W HA 0.637 5.298 4.660 0.001 0.000 0.307 21 W C -0.117 176.476 176.519 0.124 0.000 1.220 21 W CA -0.388 57.037 57.345 0.133 0.000 1.210 21 W CB 1.737 31.342 29.460 0.242 0.000 1.223 21 W HN 0.466 nan 8.180 nan 0.000 0.511 22 V N 5.191 125.370 119.914 0.442 0.000 2.250 22 V HA 0.196 4.317 4.120 0.001 0.000 0.268 22 V C 0.877 177.125 176.094 0.257 0.000 1.043 22 V CA -0.046 62.405 62.300 0.252 0.000 0.814 22 V CB 0.550 32.446 31.823 0.121 0.000 1.072 22 V HN 0.930 nan 8.190 nan 0.000 0.451 23 G N 2.184 111.019 108.800 0.059 0.000 2.408 23 G HA2 -0.118 3.842 3.960 0.001 0.000 0.215 23 G HA3 -0.118 3.842 3.960 0.001 0.000 0.215 23 G C 0.768 175.596 174.900 -0.120 0.000 1.156 23 G CA 0.236 45.163 45.100 -0.288 0.000 0.793 23 G HN 0.621 nan 8.290 nan 0.000 0.535 24 D N 0.581 120.954 120.400 -0.045 0.000 2.688 24 D HA 0.167 4.808 4.640 0.001 0.000 0.228 24 D C -0.082 176.201 176.300 -0.028 0.000 1.116 24 D CA -0.108 53.874 54.000 -0.031 0.000 1.023 24 D CB -0.392 40.396 40.800 -0.020 0.000 1.100 24 D HN 0.174 nan 8.370 nan 0.000 0.487 25 K N 0.308 120.694 120.400 -0.024 0.000 2.292 25 K HA 0.358 4.679 4.320 0.001 0.000 0.257 25 K C 0.575 177.132 176.600 -0.071 0.000 0.940 25 K CA -0.434 55.803 56.287 -0.083 0.000 0.811 25 K CB 1.123 33.497 32.500 -0.209 0.000 1.120 25 K HN 0.108 nan 8.250 nan 0.000 0.428 26 T N -1.571 112.935 114.554 -0.081 0.000 3.009 26 T HA 0.192 4.543 4.350 0.001 0.000 0.267 26 T C 0.193 174.853 174.700 -0.066 0.000 0.942 26 T CA -0.108 61.958 62.100 -0.058 0.000 0.883 26 T CB 0.549 69.392 68.868 -0.042 0.000 1.192 26 T HN 0.412 nan 8.240 nan 0.000 0.524 27 T N 1.386 115.887 114.554 -0.089 0.000 2.909 27 T HA 0.850 5.201 4.350 0.001 0.000 0.299 27 T C -1.080 173.550 174.700 -0.117 0.000 1.073 27 T CA -0.115 61.934 62.100 -0.085 0.000 0.999 27 T CB 1.950 70.777 68.868 -0.068 0.000 1.098 27 T HN 0.632 nan 8.240 nan 0.000 0.477 28 A N 1.302 124.064 122.820 -0.096 0.000 2.506 28 A HA 0.859 5.180 4.320 0.001 0.000 0.305 28 A C -1.352 176.192 177.584 -0.066 0.000 1.166 28 A CA -0.887 51.084 52.037 -0.110 0.000 0.638 28 A CB 1.032 19.948 19.000 -0.139 0.000 1.336 28 A HN 0.673 nan 8.150 nan 0.000 0.493 29 T N 1.304 115.823 114.554 -0.058 0.000 2.847 29 T HA 0.492 4.843 4.350 0.001 0.000 0.291 29 T C -0.825 173.904 174.700 0.049 0.000 0.998 29 T CA -0.335 61.754 62.100 -0.019 0.000 0.967 29 T CB 1.200 70.039 68.868 -0.049 0.000 0.954 29 T HN 0.677 nan 8.240 nan 0.000 0.441 30 D N 1.720 122.163 120.400 0.071 0.000 2.601 30 D HA -0.070 4.571 4.640 0.001 0.000 0.229 30 D C 1.246 177.655 176.300 0.183 0.000 1.140 30 D CA -0.034 54.040 54.000 0.124 0.000 0.862 30 D CB 0.509 41.363 40.800 0.090 0.000 1.192 30 D HN 0.605 nan 8.370 nan 0.000 0.480 31 I N 3.314 124.046 120.570 0.271 0.000 2.194 31 I HA -0.312 3.859 4.170 0.001 0.000 0.246 31 I C 1.715 177.919 176.117 0.146 0.000 1.093 31 I CA 1.244 62.729 61.300 0.308 0.000 1.355 31 I CB 0.091 38.178 38.000 0.144 0.000 1.046 31 I HN 0.297 nan 8.210 nan 0.000 0.413 32 K N 1.054 121.508 120.400 0.091 0.000 2.286 32 K HA -0.114 4.207 4.320 0.001 0.000 0.203 32 K C 1.493 178.130 176.600 0.061 0.000 1.045 32 K CA 1.218 57.536 56.287 0.052 0.000 0.935 32 K CB -0.684 31.843 32.500 0.045 0.000 0.737 32 K HN 0.727 nan 8.250 nan 0.000 0.460 33 G N 0.889 109.738 108.800 0.082 0.000 2.205 33 G HA2 -0.217 3.744 3.960 0.001 0.000 0.180 33 G HA3 -0.217 3.744 3.960 0.001 0.000 0.180 33 G C -0.099 174.828 174.900 0.045 0.000 1.004 33 G CA -0.153 44.987 45.100 0.066 0.000 0.670 33 G HN 0.256 nan 8.290 nan 0.000 0.496 34 K N 1.273 121.702 120.400 0.048 0.000 2.263 34 K HA 0.434 4.755 4.320 0.001 0.000 0.282 34 K C 0.660 177.275 176.600 0.024 0.000 1.089 34 K CA -0.519 55.787 56.287 0.032 0.000 0.907 34 K CB 0.442 32.963 32.500 0.034 0.000 1.148 34 K HN 0.253 nan 8.250 nan 0.000 0.470 35 E N 2.586 122.791 120.200 0.009 0.000 2.696 35 E HA -0.074 4.277 4.350 0.001 0.000 0.270 35 E C -1.076 175.523 176.600 -0.002 0.000 0.958 35 E CA 0.480 56.878 56.400 -0.004 0.000 0.964 35 E CB 0.520 30.214 29.700 -0.009 0.000 0.948 35 E HN 0.295 nan 8.360 nan 0.000 0.472 36 V N 2.750 122.657 119.914 -0.011 0.000 3.279 36 V HA 0.594 4.715 4.120 0.001 0.000 0.296 36 V C -1.164 174.913 176.094 -0.028 0.000 1.470 36 V CA 0.113 62.406 62.300 -0.013 0.000 1.065 36 V CB 2.402 34.227 31.823 0.002 0.000 1.124 36 V HN 0.978 nan 8.190 nan 0.000 0.461 37 T N 0.249 114.785 114.554 -0.030 0.000 2.912 37 T HA 0.868 5.219 4.350 0.001 0.000 0.288 37 T C -0.617 174.058 174.700 -0.042 0.000 1.030 37 T CA -0.612 61.464 62.100 -0.040 0.000 1.020 37 T CB 1.654 70.500 68.868 -0.037 0.000 1.056 37 T HN 0.729 nan 8.240 nan 0.000 0.480 38 V N 1.123 121.011 119.914 -0.045 0.000 3.267 38 V HA 0.633 4.754 4.120 0.001 0.000 0.317 38 V C -0.467 175.610 176.094 -0.029 0.000 1.131 38 V CA -1.180 61.102 62.300 -0.029 0.000 1.031 38 V CB 1.307 33.117 31.823 -0.022 0.000 1.159 38 V HN 0.744 nan 8.190 nan 0.000 0.454 39 L N 0.236 121.448 121.223 -0.018 0.000 2.334 39 L HA 0.848 5.189 4.340 0.001 0.000 0.272 39 L C 0.492 177.369 176.870 0.012 0.000 1.020 39 L CA 0.600 55.426 54.840 -0.023 0.000 0.812 39 L CB 1.267 43.286 42.059 -0.067 0.000 1.264 39 L HN 0.863 nan 8.230 nan 0.000 0.439 40 A N 0.739 123.566 122.820 0.012 0.000 1.873 40 A HA 0.278 4.599 4.320 0.001 0.000 0.188 40 A C 1.508 179.118 177.584 0.043 0.000 2.054 40 A CA 0.050 52.099 52.037 0.020 0.000 1.506 40 A CB -0.407 18.594 19.000 0.001 0.000 1.084 40 A HN 0.655 nan 8.150 nan 0.000 0.620 41 E N 0.279 120.501 120.200 0.037 0.000 2.049 41 E HA -0.081 4.270 4.350 0.001 0.000 0.198 41 E C 0.039 176.701 176.600 0.104 0.000 1.007 41 E CA 1.626 58.058 56.400 0.054 0.000 0.809 41 E CB -0.347 29.374 29.700 0.035 0.000 0.749 41 E HN 0.432 nan 8.360 nan 0.000 0.450 42 V N 2.072 122.042 119.914 0.093 0.000 5.482 42 V HA -0.284 3.837 4.120 0.001 0.000 0.262 42 V C -0.092 176.138 176.094 0.226 0.000 0.664 42 V CA 1.139 63.522 62.300 0.137 0.000 0.609 42 V CB -2.187 29.714 31.823 0.130 0.000 0.306 42 V HN 0.350 nan 8.190 nan 0.000 0.731 43 N N 0.838 119.614 118.700 0.127 0.000 2.938 43 N HA 0.185 4.926 4.740 0.001 0.000 0.286 43 N C 0.282 175.856 175.510 0.107 0.000 1.316 43 N CA -0.182 52.925 53.050 0.094 0.000 1.063 43 N CB 0.011 38.525 38.487 0.045 0.000 1.388 43 N HN 0.691 nan 8.380 nan 0.000 0.545 44 I N 1.549 122.242 120.570 0.205 0.000 2.347 44 I HA 0.033 4.203 4.170 0.001 0.000 0.294 44 I C 0.107 176.344 176.117 0.199 0.000 1.090 44 I CA -0.040 61.381 61.300 0.202 0.000 1.314 44 I CB 0.187 38.319 38.000 0.219 0.000 1.423 44 I HN 0.357 nan 8.210 nan 0.000 0.503 45 N N 4.922 123.672 118.700 0.083 0.000 3.102 45 N HA -0.170 4.571 4.740 0.001 0.000 0.228 45 N C 0.264 175.755 175.510 -0.032 0.000 0.990 45 N CA 0.381 53.447 53.050 0.027 0.000 0.969 45 N CB -1.197 37.312 38.487 0.037 0.000 1.081 45 N HN 0.718 nan 8.380 nan 0.000 0.541 46 N N -1.950 116.736 118.700 -0.023 0.000 2.936 46 N HA -0.180 4.560 4.740 0.001 0.000 0.236 46 N C 0.254 175.715 175.510 -0.081 0.000 0.930 46 N CA 1.543 54.569 53.050 -0.039 0.000 0.966 46 N CB -1.391 37.075 38.487 -0.034 0.000 1.090 46 N HN 0.806 nan 8.380 nan 0.000 0.592 47 S N -1.064 114.544 115.700 -0.153 0.000 2.607 47 S HA 0.644 5.115 4.470 0.001 0.000 0.272 47 S C 1.477 175.972 174.600 -0.175 0.000 1.166 47 S CA 0.113 58.160 58.200 -0.255 0.000 1.021 47 S CB 1.731 64.582 63.200 -0.582 0.000 1.113 47 S HN 0.477 nan 8.310 nan 0.000 0.531 48 V N -3.897 115.907 119.914 -0.183 0.000 3.485 48 V HA 0.348 4.469 4.120 0.001 0.000 0.280 48 V C 0.859 177.016 176.094 0.105 0.000 1.495 48 V CA -0.187 62.103 62.300 -0.018 0.000 1.018 48 V CB -1.662 30.167 31.823 0.010 0.000 0.818 48 V HN 0.789 nan 8.190 nan 0.000 0.436 49 F N 0.804 120.784 119.950 0.049 0.000 2.944 49 F HA -0.286 4.242 4.527 0.001 0.000 0.240 49 F C 1.273 177.137 175.800 0.106 0.000 1.478 49 F CA 2.458 60.500 58.000 0.069 0.000 1.867 49 F CB -1.325 37.707 39.000 0.054 0.000 0.505 49 F HN 0.555 nan 8.300 nan 0.000 0.300 50 R N -0.683 120.030 120.500 0.355 0.000 7.043 50 R HA -0.044 4.297 4.340 0.001 0.000 0.238 50 R C -1.626 174.802 176.300 0.214 0.000 0.850 50 R CA 0.009 56.218 56.100 0.181 0.000 1.645 50 R CB -0.728 29.611 30.300 0.065 0.000 1.475 50 R HN 0.610 nan 8.270 nan 0.000 0.829 51 Q N 2.235 122.101 119.800 0.110 0.000 2.333 51 Q HA 0.429 4.770 4.340 0.001 0.000 0.268 51 Q C -1.131 174.927 176.000 0.097 0.000 1.007 51 Q CA -0.566 55.324 55.803 0.146 0.000 0.810 51 Q CB 1.672 30.532 28.738 0.203 0.000 1.264 51 Q HN 0.379 nan 8.270 nan 0.000 0.452 52 Y N 1.533 121.824 120.300 -0.015 0.000 2.376 52 Y HA 0.591 5.142 4.550 0.001 0.000 0.325 52 Y C -0.204 175.732 175.900 0.061 0.000 1.199 52 Y CA -0.647 57.582 58.100 0.214 0.000 1.206 52 Y CB 1.145 39.708 38.460 0.172 0.000 1.229 52 Y HN 0.473 nan 8.280 nan 0.000 0.480 53 F N 0.816 121.133 119.950 0.611 0.000 2.626 53 F HA 0.373 4.901 4.527 0.001 0.000 0.311 53 F C -1.226 174.565 175.800 -0.015 0.000 1.088 53 F CA -1.125 57.073 58.000 0.329 0.000 0.949 53 F CB 1.673 40.756 39.000 0.138 0.000 1.322 53 F HN 0.282 nan 8.300 nan 0.000 0.461 54 F N 2.447 122.191 119.950 -0.343 0.000 2.311 54 F HA 0.403 4.931 4.527 0.001 0.000 0.371 54 F C -0.222 175.388 175.800 -0.317 0.000 1.083 54 F CA -0.226 57.297 58.000 -0.795 0.000 1.113 54 F CB 0.328 38.661 39.000 -1.113 0.000 1.349 54 F HN 0.397 nan 8.300 nan 0.000 0.470 55 E N 3.333 123.258 120.200 -0.459 0.000 2.266 55 E HA 0.421 4.772 4.350 0.001 0.000 0.277 55 E C -0.747 175.603 176.600 -0.417 0.000 1.018 55 E CA -0.580 55.641 56.400 -0.299 0.000 0.840 55 E CB 1.706 31.291 29.700 -0.192 0.000 1.082 55 E HN 0.434 nan 8.360 nan 0.000 0.395 56 T N 2.936 117.351 114.554 -0.232 0.000 2.921 56 T HA 0.448 4.799 4.350 0.001 0.000 0.297 56 T C -0.559 174.079 174.700 -0.104 0.000 1.013 56 T CA -0.878 61.110 62.100 -0.186 0.000 0.990 56 T CB 1.522 70.319 68.868 -0.118 0.000 1.023 56 T HN 0.290 nan 8.240 nan 0.000 0.447 57 K N 0.382 120.727 120.400 -0.092 0.000 2.283 57 K HA 0.700 5.021 4.320 0.001 0.000 0.257 57 K C -1.008 175.563 176.600 -0.048 0.000 1.066 57 K CA -0.854 55.398 56.287 -0.059 0.000 0.891 57 K CB 1.487 33.956 32.500 -0.052 0.000 1.438 57 K HN 0.512 nan 8.250 nan 0.000 0.464 58 c N 2.003 120.582 118.600 -0.035 0.000 2.435 58 c HA 0.260 4.831 4.570 0.001 0.000 0.375 58 c C 2.045 176.124 174.090 -0.018 0.000 1.281 58 c CA -0.404 55.908 56.329 -0.027 0.000 1.963 58 c CB 0.225 42.722 42.510 -0.022 0.000 2.490 58 c HN 0.821 nan 8.230 nan 0.000 0.557 59 R N 1.380 121.872 120.500 -0.014 0.000 2.113 59 R HA -0.069 4.272 4.340 0.001 0.000 0.244 59 R C 0.610 176.909 176.300 -0.001 0.000 1.142 59 R CA 1.900 57.996 56.100 -0.006 0.000 0.953 59 R CB 0.046 30.346 30.300 -0.000 0.000 0.860 59 R HN 0.928 nan 8.270 nan 0.000 0.438 60 A N -2.887 119.935 122.820 0.002 0.000 2.515 60 A HA 0.355 4.675 4.320 0.001 0.000 0.292 60 A C 0.515 178.111 177.584 0.020 0.000 1.065 60 A CA -0.283 51.761 52.037 0.011 0.000 0.641 60 A CB 0.649 19.657 19.000 0.014 0.000 1.306 60 A HN 0.111 nan 8.150 nan 0.000 0.441 61 S N 0.331 116.054 115.700 0.039 0.000 2.338 61 S HA -0.060 4.411 4.470 0.001 0.000 0.218 61 S C 0.591 175.232 174.600 0.068 0.000 1.032 61 S CA 1.754 59.997 58.200 0.072 0.000 0.999 61 S CB -0.352 62.911 63.200 0.106 0.000 0.905 61 S HN 0.665 nan 8.310 nan 0.000 0.439 62 N N 1.634 120.368 118.700 0.057 0.000 2.816 62 N HA 0.301 5.041 4.740 0.001 0.000 0.236 62 N C -2.237 173.290 175.510 0.028 0.000 1.076 62 N CA -1.740 51.340 53.050 0.050 0.000 0.902 62 N CB 1.171 39.690 38.487 0.052 0.000 1.149 62 N HN 0.187 nan 8.380 nan 0.000 0.506 63 P HA -0.080 nan 4.420 nan 0.000 0.231 63 P C -0.218 177.086 177.300 0.007 0.000 1.158 63 P CA 0.770 63.877 63.100 0.011 0.000 0.763 63 P CB 0.588 32.292 31.700 0.007 0.000 0.805 64 V N -1.157 118.764 119.914 0.012 0.000 3.159 64 V HA 0.180 4.301 4.120 0.001 0.000 0.308 64 V C 1.180 177.283 176.094 0.016 0.000 1.190 64 V CA -0.627 61.678 62.300 0.008 0.000 1.037 64 V CB 1.978 33.802 31.823 0.002 0.000 1.060 64 V HN -0.322 nan 8.190 nan 0.000 0.437 65 E N 1.125 121.332 120.200 0.011 0.000 2.160 65 E HA -0.160 4.191 4.350 0.001 0.000 0.195 65 E C 2.074 178.687 176.600 0.022 0.000 0.991 65 E CA 1.593 58.001 56.400 0.014 0.000 0.810 65 E CB -0.146 29.559 29.700 0.007 0.000 0.742 65 E HN 0.828 nan 8.360 nan 0.000 0.466 66 S N -1.385 114.329 115.700 0.024 0.000 2.496 66 S HA 0.250 4.721 4.470 0.001 0.000 0.224 66 S C 1.244 175.878 174.600 0.056 0.000 0.996 66 S CA 0.630 58.851 58.200 0.036 0.000 0.927 66 S CB 0.195 63.414 63.200 0.032 0.000 0.774 66 S HN 0.365 nan 8.310 nan 0.000 0.524 67 G N 0.302 109.134 108.800 0.053 0.000 2.436 67 G HA2 -0.127 3.834 3.960 0.001 0.000 0.205 67 G HA3 -0.127 3.834 3.960 0.001 0.000 0.205 67 G C -0.206 174.723 174.900 0.047 0.000 1.188 67 G CA -0.453 44.690 45.100 0.071 0.000 1.267 67 G HN 0.663 nan 8.290 nan 0.000 0.536 68 c N 1.424 120.048 118.600 0.041 0.000 2.745 68 c HA 0.569 5.140 4.570 0.001 0.000 0.387 68 c C 1.405 175.498 174.090 0.006 0.000 1.312 68 c CA -0.073 56.261 56.329 0.009 0.000 2.204 68 c CB 0.224 42.725 42.510 -0.015 0.000 2.686 68 c HN 0.671 nan 8.230 nan 0.000 0.705 69 R N 0.824 121.322 120.500 -0.003 0.000 2.309 69 R HA 0.382 4.723 4.340 0.001 0.000 0.331 69 R C 0.957 177.251 176.300 -0.010 0.000 1.116 69 R CA 1.034 57.129 56.100 -0.008 0.000 0.970 69 R CB -0.544 29.752 30.300 -0.006 0.000 1.024 69 R HN 1.190 nan 8.270 nan 0.000 0.472 70 G N 4.682 113.476 108.800 -0.011 0.000 2.131 70 G HA2 -0.218 3.743 3.960 0.001 0.000 0.201 70 G HA3 -0.218 3.743 3.960 0.001 0.000 0.201 70 G C 0.164 175.060 174.900 -0.007 0.000 1.000 70 G CA 0.027 45.121 45.100 -0.011 0.000 0.680 70 G HN 0.615 nan 8.290 nan 0.000 0.514 71 I N -1.337 119.231 120.570 -0.003 0.000 3.211 71 I HA 0.636 4.807 4.170 0.001 0.000 0.297 71 I C -0.089 176.056 176.117 0.045 0.000 1.095 71 I CA -0.936 60.357 61.300 -0.012 0.000 1.239 71 I CB 0.752 38.737 38.000 -0.025 0.000 1.455 71 I HN -0.001 nan 8.210 nan 0.000 0.630 72 D N 2.301 122.759 120.400 0.098 0.000 2.470 72 D HA 0.107 4.748 4.640 0.001 0.000 0.226 72 D C 1.148 177.595 176.300 0.245 0.000 1.196 72 D CA 0.107 54.227 54.000 0.201 0.000 0.979 72 D CB 0.197 41.211 40.800 0.357 0.000 1.059 72 D HN 0.566 nan 8.370 nan 0.000 0.515 73 S N 2.780 118.549 115.700 0.115 0.000 2.500 73 S HA -0.206 4.265 4.470 0.001 0.000 0.239 73 S C 1.703 176.319 174.600 0.026 0.000 0.989 73 S CA 0.570 58.823 58.200 0.089 0.000 0.951 73 S CB 0.024 63.249 63.200 0.041 0.000 0.759 73 S HN 0.465 nan 8.310 nan 0.000 0.523 74 K N 0.899 121.257 120.400 -0.070 0.000 2.296 74 K HA -0.006 4.314 4.320 0.001 0.000 0.200 74 K C 1.273 177.622 176.600 -0.419 0.000 1.048 74 K CA 1.113 57.228 56.287 -0.286 0.000 0.966 74 K CB -0.051 32.167 32.500 -0.469 0.000 0.754 74 K HN 0.632 nan 8.250 nan 0.000 0.466 75 H N -3.085 115.986 119.070 0.003 0.000 3.255 75 H HA 0.211 4.768 4.556 0.001 0.000 0.256 75 H C -0.858 174.177 175.328 -0.489 0.000 1.049 75 H CA -0.464 55.417 56.048 -0.277 0.000 1.202 75 H CB 0.509 30.030 29.762 -0.403 0.000 1.497 75 H HN 0.016 nan 8.280 nan 0.000 0.503 76 W N 1.773 123.136 121.300 0.104 0.000 2.785 76 W HA 0.414 5.075 4.660 0.001 0.000 0.333 76 W C -0.687 175.864 176.519 0.052 0.000 1.062 76 W CA -0.878 56.514 57.345 0.078 0.000 1.233 76 W CB 0.967 30.474 29.460 0.078 0.000 1.413 76 W HN -0.098 nan 8.180 nan 0.000 0.489 77 N N 1.528 120.394 118.700 0.278 0.000 2.492 77 N HA 0.595 5.336 4.740 0.001 0.000 0.289 77 N C -0.645 175.017 175.510 0.253 0.000 1.133 77 N CA -0.390 52.780 53.050 0.201 0.000 0.961 77 N CB 1.811 40.371 38.487 0.122 0.000 1.186 77 N HN 0.423 nan 8.380 nan 0.000 0.493 78 S N -0.078 115.753 115.700 0.218 0.000 2.588 78 S HA 0.745 5.216 4.470 0.001 0.000 0.275 78 S C -1.469 173.316 174.600 0.307 0.000 1.130 78 S CA -0.925 57.417 58.200 0.236 0.000 0.855 78 S CB 1.720 64.996 63.200 0.126 0.000 1.116 78 S HN 0.613 nan 8.310 nan 0.000 0.472 79 Y N -2.141 118.175 120.300 0.026 0.000 2.474 79 Y HA 0.687 5.238 4.550 0.001 0.000 0.326 79 Y C -1.295 174.608 175.900 0.004 0.000 1.160 79 Y CA -1.865 56.244 58.100 0.015 0.000 1.056 79 Y CB -0.087 38.383 38.460 0.018 0.000 1.330 79 Y HN 0.867 nan 8.280 nan 0.000 0.447 80 c N 3.167 121.686 118.600 -0.135 0.000 2.452 80 c HA 0.831 5.402 4.570 0.001 0.000 0.379 80 c C 0.388 174.341 174.090 -0.229 0.000 1.275 80 c CA 0.057 56.255 56.329 -0.218 0.000 2.056 80 c CB 0.392 42.845 42.510 -0.095 0.000 2.506 80 c HN 0.933 nan 8.230 nan 0.000 0.560 81 T N 1.337 115.720 114.554 -0.285 0.000 2.864 81 T HA 0.489 4.840 4.350 0.001 0.000 0.289 81 T C -0.255 174.362 174.700 -0.139 0.000 1.082 81 T CA -0.334 61.657 62.100 -0.181 0.000 1.009 81 T CB 1.738 70.474 68.868 -0.221 0.000 1.234 81 T HN 0.618 nan 8.240 nan 0.000 0.526 82 T N 2.076 116.569 114.554 -0.100 0.000 2.867 82 T HA 0.578 4.929 4.350 0.001 0.000 0.282 82 T C -0.349 174.222 174.700 -0.216 0.000 1.000 82 T CA -0.384 61.656 62.100 -0.100 0.000 1.042 82 T CB 1.094 69.949 68.868 -0.022 0.000 0.973 82 T HN 0.505 nan 8.240 nan 0.000 0.465 83 T N 3.240 117.675 114.554 -0.199 0.000 2.797 83 T HA 0.427 4.777 4.350 0.001 0.000 0.279 83 T C -0.366 174.217 174.700 -0.196 0.000 0.991 83 T CA -0.638 61.289 62.100 -0.288 0.000 0.979 83 T CB 0.475 69.250 68.868 -0.156 0.000 0.943 83 T HN 0.578 nan 8.240 nan 0.000 0.444 84 H N 0.350 119.366 119.070 -0.090 0.000 2.508 84 H HA 0.786 5.343 4.556 0.002 0.000 0.344 84 H C 0.478 175.692 175.328 -0.190 0.000 1.192 84 H CA -0.873 55.069 56.048 -0.176 0.000 1.290 84 H CB 1.553 31.156 29.762 -0.266 0.000 1.571 84 H HN 0.561 nan 8.280 nan 0.000 0.555 85 T N 0.042 114.504 114.554 -0.155 0.000 2.762 85 T HA 0.505 4.856 4.350 0.001 0.000 0.301 85 T C -1.947 172.560 174.700 -0.321 0.000 1.299 85 T CA -0.778 61.260 62.100 -0.103 0.000 1.005 85 T CB 0.787 69.689 68.868 0.056 0.000 1.377 85 T HN 0.376 nan 8.240 nan 0.000 0.504 86 F N 0.933 121.005 119.950 0.202 0.000 2.551 86 F HA 0.759 5.287 4.527 0.001 0.000 0.316 86 F C -0.292 175.708 175.800 0.333 0.000 1.089 86 F CA -0.756 57.416 58.000 0.287 0.000 0.915 86 F CB 2.379 41.589 39.000 0.350 0.000 1.186 86 F HN 0.325 nan 8.300 nan 0.000 0.456 87 V N 1.597 121.758 119.914 0.413 0.000 2.823 87 V HA 0.402 4.523 4.120 0.001 0.000 0.312 87 V C -0.484 175.427 176.094 -0.307 0.000 1.072 87 V CA -1.429 60.964 62.300 0.156 0.000 0.937 87 V CB 1.978 33.935 31.823 0.223 0.000 1.013 87 V HN 0.634 nan 8.190 nan 0.000 0.430 88 K N 2.099 122.043 120.400 -0.759 0.000 2.339 88 K HA 0.703 5.024 4.320 0.001 0.000 0.286 88 K C -0.297 176.198 176.600 -0.174 0.000 1.050 88 K CA 0.160 55.903 56.287 -0.908 0.000 0.956 88 K CB 0.862 32.862 32.500 -0.834 0.000 0.990 88 K HN 1.025 nan 8.250 nan 0.000 0.475 89 A N 3.571 126.456 122.820 0.108 0.000 2.602 89 A HA 0.431 4.752 4.320 0.001 0.000 0.290 89 A C -2.018 175.813 177.584 0.412 0.000 1.114 89 A CA -0.850 51.409 52.037 0.370 0.000 0.683 89 A CB 0.991 20.254 19.000 0.437 0.000 1.281 89 A HN 0.562 nan 8.150 nan 0.000 0.416 90 L N 1.899 123.227 121.223 0.174 0.000 2.278 90 L HA 0.609 4.949 4.340 0.001 0.000 0.287 90 L C 0.768 177.545 176.870 -0.156 0.000 1.072 90 L CA 0.826 55.468 54.840 -0.330 0.000 0.819 90 L CB 0.517 42.118 42.059 -0.763 0.000 1.176 90 L HN 1.024 nan 8.230 nan 0.000 0.435 91 T N 0.595 115.062 114.554 -0.145 0.000 2.905 91 T HA 0.705 5.056 4.350 0.001 0.000 0.283 91 T C -0.198 174.438 174.700 -0.106 0.000 1.031 91 T CA -0.521 61.534 62.100 -0.075 0.000 1.002 91 T CB 1.722 70.583 68.868 -0.011 0.000 1.200 91 T HN 0.584 nan 8.240 nan 0.000 0.560 92 T N 0.759 115.272 114.554 -0.068 0.000 3.186 92 T HA 0.329 4.679 4.350 0.001 0.000 0.320 92 T C -1.877 172.800 174.700 -0.038 0.000 0.955 92 T CA -0.616 61.445 62.100 -0.065 0.000 1.030 92 T CB 0.858 69.682 68.868 -0.073 0.000 1.013 92 T HN 0.659 nan 8.240 nan 0.000 0.454 93 D N 4.732 125.115 120.400 -0.029 0.000 2.479 93 D HA 0.398 5.039 4.640 0.001 0.000 0.218 93 D C 0.778 177.068 176.300 -0.017 0.000 1.131 93 D CA 0.322 54.312 54.000 -0.016 0.000 0.916 93 D CB 0.245 41.043 40.800 -0.004 0.000 1.022 93 D HN 0.863 nan 8.370 nan 0.000 0.515 94 E N 1.205 121.394 120.200 -0.019 0.000 3.045 94 E HA -0.342 4.009 4.350 0.001 0.000 0.350 94 E C 1.095 177.681 176.600 -0.022 0.000 1.445 94 E CA 1.364 57.753 56.400 -0.017 0.000 1.442 94 E CB -0.598 29.095 29.700 -0.012 0.000 1.762 94 E HN 0.377 nan 8.360 nan 0.000 0.524 95 K N 0.967 121.356 120.400 -0.019 0.000 2.025 95 K HA -0.058 4.263 4.320 0.001 0.000 0.207 95 K C 0.572 177.155 176.600 -0.028 0.000 1.049 95 K CA 1.262 57.537 56.287 -0.021 0.000 0.933 95 K CB -0.152 32.339 32.500 -0.015 0.000 0.714 95 K HN 0.174 nan 8.250 nan 0.000 0.438 96 Q N 0.077 119.861 119.800 -0.026 0.000 2.288 96 Q HA 0.415 4.755 4.340 0.001 0.000 0.254 96 Q C -0.980 174.991 176.000 -0.049 0.000 0.932 96 Q CA -0.151 55.632 55.803 -0.033 0.000 0.902 96 Q CB 1.751 30.478 28.738 -0.020 0.000 1.203 96 Q HN 0.275 nan 8.270 nan 0.000 0.415 97 A N 1.190 123.965 122.820 -0.074 0.000 2.411 97 A HA 0.823 5.143 4.320 0.001 0.000 0.285 97 A C -1.089 176.396 177.584 -0.166 0.000 1.129 97 A CA -0.211 51.757 52.037 -0.116 0.000 0.736 97 A CB 0.805 19.723 19.000 -0.137 0.000 1.186 97 A HN 0.709 nan 8.150 nan 0.000 0.445 98 A N 1.475 124.204 122.820 -0.152 0.000 2.475 98 A HA 0.853 5.174 4.320 0.001 0.000 0.281 98 A C -1.351 176.116 177.584 -0.196 0.000 1.263 98 A CA -0.805 51.123 52.037 -0.183 0.000 0.776 98 A CB 0.545 19.535 19.000 -0.018 0.000 1.347 98 A HN 0.876 nan 8.150 nan 0.000 0.443 99 W N 0.602 121.908 121.300 0.011 0.000 2.266 99 W HA 0.629 5.290 4.660 0.001 0.000 0.317 99 W C 0.736 177.281 176.519 0.043 0.000 1.310 99 W CA 0.322 57.671 57.345 0.007 0.000 1.207 99 W CB 0.659 30.117 29.460 -0.004 0.000 1.199 99 W HN 0.595 nan 8.180 nan 0.000 0.544 100 R N 1.417 122.080 120.500 0.271 0.000 2.781 100 R HA 0.524 4.865 4.340 0.001 0.000 0.269 100 R C -1.602 174.820 176.300 0.204 0.000 1.025 100 R CA -1.311 54.943 56.100 0.257 0.000 0.914 100 R CB 1.665 32.077 30.300 0.187 0.000 1.236 100 R HN 0.259 nan 8.270 nan 0.000 0.465 101 F N 2.635 122.696 119.950 0.185 0.000 2.405 101 F HA 0.449 4.977 4.527 0.001 0.000 0.355 101 F C 0.483 176.449 175.800 0.276 0.000 1.121 101 F CA -0.630 57.512 58.000 0.236 0.000 1.112 101 F CB 1.050 40.168 39.000 0.198 0.000 1.126 101 F HN 0.218 nan 8.300 nan 0.000 0.481 102 I N 1.570 122.350 120.570 0.349 0.000 2.530 102 I HA 0.530 4.701 4.170 0.001 0.000 0.297 102 I C -0.264 175.906 176.117 0.089 0.000 1.011 102 I CA -1.104 60.317 61.300 0.202 0.000 1.107 102 I CB 1.919 39.962 38.000 0.073 0.000 1.285 102 I HN 0.583 nan 8.210 nan 0.000 0.436 103 R N 7.553 128.005 120.500 -0.080 0.000 2.891 103 R HA 0.396 4.737 4.340 0.001 0.000 0.248 103 R C -0.600 175.516 176.300 -0.307 0.000 1.439 103 R CA -0.425 55.427 56.100 -0.412 0.000 1.288 103 R CB -0.132 29.913 30.300 -0.425 0.000 1.212 103 R HN 0.862 nan 8.270 nan 0.000 0.605 104 I N 0.418 120.868 120.570 -0.200 0.000 2.396 104 I HA 0.309 4.479 4.170 0.001 0.000 0.292 104 I C -0.413 175.663 176.117 -0.068 0.000 0.999 104 I CA -0.830 60.393 61.300 -0.127 0.000 1.310 104 I CB 1.054 39.023 38.000 -0.051 0.000 1.404 104 I HN 0.242 nan 8.210 nan 0.000 0.496 105 D N 3.923 124.295 120.400 -0.047 0.000 2.449 105 D HA 0.041 4.681 4.640 0.001 0.000 0.236 105 D C 0.610 176.901 176.300 -0.015 0.000 1.149 105 D CA 0.299 54.305 54.000 0.009 0.000 0.878 105 D CB 1.536 42.330 40.800 -0.009 0.000 1.198 105 D HN 0.834 nan 8.370 nan 0.000 0.446 106 T N -1.475 113.076 114.554 -0.004 0.000 3.123 106 T HA 0.441 4.792 4.350 0.001 0.000 0.266 106 T C -0.464 174.245 174.700 0.014 0.000 0.873 106 T CA 0.523 62.634 62.100 0.018 0.000 0.854 106 T CB 0.303 69.196 68.868 0.042 0.000 1.254 106 T HN 0.614 nan 8.240 nan 0.000 0.570 107 A N -0.234 122.574 122.820 -0.019 0.000 2.540 107 A HA 0.651 4.972 4.320 0.001 0.000 0.291 107 A C -1.594 175.958 177.584 -0.053 0.000 1.083 107 A CA -0.465 51.557 52.037 -0.026 0.000 0.650 107 A CB 0.809 19.801 19.000 -0.014 0.000 1.292 107 A HN 0.379 nan 8.150 nan 0.000 0.435 108 c N 1.100 119.668 118.600 -0.053 0.000 2.346 108 c HA 0.778 5.349 4.570 0.001 0.000 0.326 108 c C -0.879 173.164 174.090 -0.078 0.000 1.224 108 c CA -0.205 56.083 56.329 -0.069 0.000 1.408 108 c CB -0.271 42.207 42.510 -0.055 0.000 2.089 108 c HN 1.516 nan 8.230 nan 0.000 0.456 109 V N 6.850 126.698 119.914 -0.110 0.000 2.735 109 V HA 0.670 4.791 4.120 0.001 0.000 0.310 109 V C 0.095 176.084 176.094 -0.175 0.000 1.061 109 V CA -0.428 61.801 62.300 -0.118 0.000 0.913 109 V CB 1.666 33.424 31.823 -0.108 0.000 1.005 109 V HN 1.143 nan 8.190 nan 0.000 0.428 110 c N 6.421 124.927 118.600 -0.157 0.000 2.539 110 c HA 0.768 5.339 4.570 0.001 0.000 0.392 110 c C -0.147 173.818 174.090 -0.208 0.000 1.269 110 c CA -0.037 56.177 56.329 -0.191 0.000 2.250 110 c CB 0.236 42.675 42.510 -0.118 0.000 2.584 110 c HN 0.805 nan 8.230 nan 0.000 0.589 111 V N 7.677 127.434 119.914 -0.262 0.000 2.443 111 V HA 0.362 4.483 4.120 0.001 0.000 0.293 111 V C 0.095 176.228 176.094 0.065 0.000 1.021 111 V CA -0.325 61.882 62.300 -0.155 0.000 0.848 111 V CB 1.052 32.686 31.823 -0.315 0.000 0.998 111 V HN 0.829 nan 8.190 nan 0.000 0.424 112 L N 3.504 124.768 121.223 0.070 0.000 2.454 112 L HA 0.821 5.162 4.340 0.001 0.000 0.256 112 L C 0.398 177.464 176.870 0.326 0.000 1.136 112 L CA -0.141 54.811 54.840 0.187 0.000 0.804 112 L CB 1.611 43.680 42.059 0.017 0.000 1.181 112 L HN 0.832 nan 8.230 nan 0.000 0.469 113 S N -0.295 115.667 115.700 0.436 0.000 2.535 113 S HA 0.597 5.068 4.470 0.001 0.000 0.272 113 S C -0.832 173.928 174.600 0.266 0.000 1.149 113 S CA -1.220 57.178 58.200 0.330 0.000 0.888 113 S CB 2.069 65.381 63.200 0.187 0.000 1.110 113 S HN 0.539 nan 8.310 nan 0.000 0.463 114 R N 0.829 121.350 120.500 0.034 0.000 2.580 114 R HA 0.534 4.875 4.340 0.001 0.000 0.267 114 R C -0.232 175.973 176.300 -0.159 0.000 1.125 114 R CA -0.612 55.310 56.100 -0.297 0.000 1.188 114 R CB 0.565 30.597 30.300 -0.446 0.000 1.155 114 R HN 0.580 nan 8.270 nan 0.000 0.586 115 K N 0.515 120.792 120.400 -0.206 0.000 2.164 115 K HA 0.438 4.759 4.320 0.001 0.000 0.258 115 K C -0.715 175.824 176.600 -0.101 0.000 0.951 115 K CA -0.708 55.514 56.287 -0.108 0.000 0.844 115 K CB 2.076 34.526 32.500 -0.083 0.000 1.099 115 K HN 0.584 nan 8.250 nan 0.000 0.435 116 A N 1.651 124.431 122.820 -0.066 0.000 2.407 116 A HA 0.441 4.762 4.320 0.001 0.000 0.248 116 A C 0.319 177.875 177.584 -0.047 0.000 1.082 116 A CA 0.201 52.204 52.037 -0.056 0.000 0.785 116 A CB 0.408 19.384 19.000 -0.040 0.000 1.020 116 A HN 0.836 nan 8.150 nan 0.000 0.489 117 T N 0.000 114.529 114.554 -0.042 0.000 3.816 117 T HA 0.000 4.351 4.350 0.001 0.000 0.228 117 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 117 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658