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 3h1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.703 174.600 0.172 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 1.735 123.090 121.223 0.221 0.000 2.064 2 L HA -0.119 4.197 4.340 -0.040 0.000 0.216 2 L C 2.393 179.411 176.870 0.248 0.000 1.077 2 L CA 2.092 57.119 54.840 0.312 0.000 0.766 2 L CB -0.522 41.688 42.059 0.251 0.000 0.890 2 L HN 0.840 nan 8.230 nan 0.000 0.435 3 L N -1.189 120.123 121.223 0.149 0.000 2.083 3 L HA -0.243 4.073 4.340 -0.040 0.000 0.209 3 L C 2.536 179.475 176.870 0.115 0.000 1.083 3 L CA 1.569 56.473 54.840 0.107 0.000 0.752 3 L CB -0.423 41.675 42.059 0.066 0.000 0.899 3 L HN 0.394 nan 8.230 nan 0.000 0.433 4 E N -0.250 120.015 120.200 0.108 0.000 2.072 4 E HA -0.250 4.076 4.350 -0.040 0.000 0.190 4 E C 2.149 178.908 176.600 0.265 0.000 0.982 4 E CA 0.911 57.378 56.400 0.111 0.000 0.803 4 E CB -0.067 29.576 29.700 -0.095 0.000 0.755 4 E HN 0.319 nan 8.360 nan 0.000 0.453 5 F N 1.195 121.229 119.950 0.140 0.000 2.126 5 F HA -0.034 4.476 4.527 -0.028 0.000 0.299 5 F C 1.981 177.852 175.800 0.117 0.000 1.096 5 F CA 1.835 59.935 58.000 0.167 0.000 1.255 5 F CB -0.924 38.206 39.000 0.217 0.000 0.997 5 F HN 0.071 nan 8.300 nan 0.000 0.479 6 G N -0.103 108.733 108.800 0.061 0.000 2.422 6 G HA2 -0.323 3.614 3.960 -0.040 0.000 0.218 6 G HA3 -0.323 3.614 3.960 -0.040 0.000 0.218 6 G C 1.819 176.713 174.900 -0.009 0.000 1.146 6 G CA 0.872 45.935 45.100 -0.061 0.000 0.769 6 G HN 0.418 nan 8.290 nan 0.000 0.547 7 K N -0.309 120.133 120.400 0.070 0.000 2.057 7 K HA 0.061 4.357 4.320 -0.040 0.000 0.206 7 K C 2.421 179.090 176.600 0.116 0.000 1.050 7 K CA 1.055 57.397 56.287 0.091 0.000 0.935 7 K CB -0.240 32.331 32.500 0.119 0.000 0.715 7 K HN 0.335 nan 8.250 nan 0.000 0.439 8 M N 0.832 120.527 119.600 0.158 0.000 2.117 8 M HA -0.162 4.294 4.480 -0.040 0.000 0.262 8 M C 1.844 178.168 176.300 0.039 0.000 1.065 8 M CA 1.518 56.902 55.300 0.139 0.000 1.114 8 M CB -0.073 32.593 32.600 0.109 0.000 1.361 8 M HN 0.178 nan 8.290 nan 0.000 0.408 9 I N 0.168 120.705 120.570 -0.054 0.000 2.179 9 I HA -0.317 3.829 4.170 -0.040 0.000 0.242 9 I C 2.327 178.426 176.117 -0.031 0.000 1.088 9 I CA 0.949 62.184 61.300 -0.110 0.000 1.357 9 I CB -0.523 37.306 38.000 -0.285 0.000 1.051 9 I HN 0.367 nan 8.210 nan 0.000 0.409 10 L N 0.934 122.152 121.223 -0.010 0.000 2.017 10 L HA -0.219 4.097 4.340 -0.040 0.000 0.208 10 L C 2.350 179.235 176.870 0.026 0.000 1.073 10 L CA 1.910 56.758 54.840 0.013 0.000 0.745 10 L CB -0.676 41.393 42.059 0.016 0.000 0.894 10 L HN 0.192 nan 8.230 nan 0.000 0.432 11 E N -0.733 119.495 120.200 0.047 0.000 2.085 11 E HA -0.234 4.092 4.350 -0.040 0.000 0.194 11 E C 2.066 178.694 176.600 0.047 0.000 0.994 11 E CA 1.373 57.808 56.400 0.059 0.000 0.801 11 E CB -0.047 29.715 29.700 0.103 0.000 0.743 11 E HN 0.499 nan 8.360 nan 0.000 0.453 12 E N -0.524 119.699 120.200 0.039 0.000 2.046 12 E HA -0.097 4.229 4.350 -0.040 0.000 0.190 12 E C 2.268 178.884 176.600 0.026 0.000 0.982 12 E CA 1.775 58.193 56.400 0.030 0.000 0.800 12 E CB -0.095 29.617 29.700 0.020 0.000 0.756 12 E HN 0.395 nan 8.360 nan 0.000 0.449 13 T N -3.052 111.516 114.554 0.024 0.000 2.990 13 T HA 0.387 4.713 4.350 -0.040 0.000 0.249 13 T C 1.050 175.751 174.700 0.000 0.000 1.039 13 T CA 0.639 62.753 62.100 0.024 0.000 1.036 13 T CB 0.584 69.485 68.868 0.055 0.000 0.994 13 T HN 0.292 nan 8.240 nan 0.000 0.489 17 L N 2.516 123.716 121.223 -0.038 0.000 2.455 17 L HA 0.081 4.398 4.340 -0.040 0.000 0.272 17 L C 1.630 178.506 176.870 0.010 0.000 1.174 17 L CA 0.187 55.020 54.840 -0.011 0.000 0.869 17 L CB 0.912 42.962 42.059 -0.015 0.000 1.130 17 L HN 0.997 nan 8.230 nan 0.000 0.474 18 A N 5.334 128.171 122.820 0.028 0.000 1.883 18 A HA -0.076 4.220 4.320 -0.040 0.000 0.217 18 A C 0.979 178.596 177.584 0.056 0.000 1.186 18 A CA 1.198 53.267 52.037 0.053 0.000 0.624 18 A CB -0.379 18.593 19.000 -0.048 0.000 0.822 18 A HN 0.615 nan 8.150 nan 0.000 0.444 19 I N 0.624 121.218 120.570 0.039 0.000 2.312 19 I HA 0.237 4.383 4.170 -0.040 0.000 0.290 19 I C -1.649 174.479 176.117 0.019 0.000 1.008 19 I CA -1.527 59.798 61.300 0.043 0.000 1.226 19 I CB 2.026 40.056 38.000 0.050 0.000 1.371 19 I HN 0.147 nan 8.210 nan 0.000 0.468 20 P HA 0.177 nan 4.420 nan 0.000 0.275 20 P C 0.796 178.099 177.300 0.005 0.000 1.310 20 P CA 0.096 63.209 63.100 0.022 0.000 0.904 20 P CB 0.719 32.431 31.700 0.021 0.000 1.381 21 S N -0.622 115.030 115.700 -0.080 0.000 2.428 21 S HA -0.036 4.410 4.470 -0.040 0.000 0.230 21 S C 0.683 175.042 174.600 -0.402 0.000 1.014 21 S CA 0.989 59.044 58.200 -0.241 0.000 0.957 21 S CB -0.523 62.351 63.200 -0.542 0.000 0.784 21 S HN 0.266 nan 8.310 nan 0.000 0.499 22 Y N 0.047 120.318 120.300 -0.048 0.000 2.626 22 Y HA 0.251 4.778 4.550 -0.037 0.000 0.248 22 Y C 1.976 177.890 175.900 0.024 0.000 1.147 22 Y CA -0.294 57.724 58.100 -0.136 0.000 1.219 22 Y CB 0.085 38.268 38.460 -0.462 0.000 1.279 22 Y HN 0.249 nan 8.280 nan 0.000 0.541 23 S N -1.169 114.638 115.700 0.178 0.000 2.503 23 S HA 0.007 4.453 4.470 -0.040 0.000 0.217 23 S C 1.212 175.938 174.600 0.210 0.000 0.999 23 S CA 0.609 58.923 58.200 0.190 0.000 0.914 23 S CB -0.149 63.135 63.200 0.141 0.000 0.782 23 S HN 0.212 nan 8.310 nan 0.000 0.520 24 S N -0.503 115.320 115.700 0.205 0.000 3.025 24 S HA 0.341 4.787 4.470 -0.040 0.000 0.251 24 S C -0.670 174.066 174.600 0.226 0.000 0.954 24 S CA -0.762 57.557 58.200 0.198 0.000 1.092 24 S CB -0.651 62.628 63.200 0.132 0.000 1.079 24 S HN 0.417 nan 8.310 nan 0.000 0.543 25 Y N 2.806 123.175 120.300 0.115 0.000 2.327 25 Y HA 0.536 5.062 4.550 -0.040 0.000 0.336 25 Y C 1.076 177.011 175.900 0.058 0.000 1.035 25 Y CA 1.154 59.295 58.100 0.069 0.000 1.165 25 Y CB 0.442 38.910 38.460 0.014 0.000 1.181 25 Y HN 0.705 nan 8.280 nan 0.000 0.494 26 G N 3.309 111.988 108.800 -0.201 0.000 2.575 26 G HA2 -0.331 3.605 3.960 -0.040 0.000 0.267 26 G HA3 -0.331 3.605 3.960 -0.040 0.000 0.267 26 G C 0.762 175.652 174.900 -0.017 0.000 1.264 26 G CA -0.035 44.872 45.100 -0.322 0.000 0.935 26 G HN 0.853 nan 8.290 nan 0.000 0.568 27 c N -1.289 117.280 118.600 -0.052 0.000 2.563 27 c HA 0.393 4.939 4.570 -0.040 0.000 0.268 27 c C 1.894 175.789 174.090 -0.325 0.000 1.365 27 c CA 1.400 57.653 56.329 -0.127 0.000 1.754 27 c CB -1.088 41.290 42.510 -0.219 0.000 1.932 27 c HN 0.493 nan 8.230 nan 0.000 0.536 28 Y N -1.703 118.706 120.300 0.182 0.000 2.448 28 Y HA 0.267 4.794 4.550 -0.038 0.000 0.257 28 Y C 1.251 177.294 175.900 0.239 0.000 1.089 28 Y CA -0.431 57.794 58.100 0.208 0.000 1.245 28 Y CB -0.167 38.438 38.460 0.241 0.000 1.282 28 Y HN 0.084 nan 8.280 nan 0.000 0.529 29 c N 2.057 120.890 118.600 0.388 0.000 2.442 29 c HA 0.620 5.166 4.570 -0.040 0.000 0.362 29 c C 1.333 175.625 174.090 0.338 0.000 1.242 29 c CA 0.493 57.052 56.329 0.383 0.000 1.741 29 c CB -0.868 41.883 42.510 0.402 0.000 2.378 29 c HN 0.905 nan 8.230 nan 0.000 0.549 30 G N 3.333 112.337 108.800 0.340 0.000 2.662 30 G HA2 -0.267 3.669 3.960 -0.040 0.000 0.236 30 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.236 30 G C 0.423 175.542 174.900 0.365 0.000 1.212 30 G CA 0.277 45.582 45.100 0.343 0.000 0.968 30 G HN 0.524 nan 8.290 nan 0.000 0.576 31 W N 3.029 124.411 121.300 0.137 0.000 2.359 31 W HA 0.287 4.926 4.660 -0.035 0.000 0.275 31 W C 2.184 178.754 176.519 0.086 0.000 1.217 31 W CA 3.082 60.489 57.345 0.105 0.000 1.196 31 W CB -0.785 28.721 29.460 0.078 0.000 1.129 31 W HN 1.938 nan 8.180 nan 0.000 0.566 32 G N -0.379 108.509 108.800 0.148 0.000 2.606 32 G HA2 0.050 3.986 3.960 -0.040 0.000 0.285 32 G HA3 0.050 3.986 3.960 -0.040 0.000 0.285 32 G C 0.952 175.775 174.900 -0.128 0.000 1.311 32 G CA 1.226 46.329 45.100 0.004 0.000 0.922 32 G HN 1.272 nan 8.290 nan 0.000 0.559 33 G N -2.206 106.521 108.800 -0.121 0.000 3.435 33 G HA2 0.110 4.046 3.960 -0.040 0.000 0.197 33 G HA3 0.110 4.046 3.960 -0.040 0.000 0.197 33 G C 0.158 175.071 174.900 0.022 0.000 1.497 33 G CA 0.993 46.053 45.100 -0.067 0.000 1.043 33 G HN 1.491 nan 8.290 nan 0.000 0.466 34 K N -0.476 119.831 120.400 -0.155 0.000 2.578 34 K HA 0.598 4.894 4.320 -0.040 0.000 0.287 34 K C -0.021 176.572 176.600 -0.012 0.000 1.010 34 K CA -0.291 56.018 56.287 0.037 0.000 0.889 34 K CB 2.252 34.772 32.500 0.033 0.000 1.514 34 K HN 1.915 nan 8.250 nan 0.000 0.424 35 G N 0.200 109.082 108.800 0.136 0.000 2.661 35 G HA2 -0.159 3.777 3.960 -0.040 0.000 0.685 35 G HA3 -0.159 3.777 3.960 -0.040 0.000 0.685 35 G C -0.956 174.062 174.900 0.197 0.000 1.298 35 G CA -0.953 44.213 45.100 0.111 0.000 0.855 35 G HN 0.434 nan 8.290 nan 0.000 0.560 36 T N 3.552 118.156 114.554 0.082 0.000 2.761 36 T HA 0.538 4.864 4.350 -0.040 0.000 0.296 36 T C -1.894 172.827 174.700 0.035 0.000 0.934 36 T CA -0.274 61.834 62.100 0.014 0.000 1.091 36 T CB 1.205 70.052 68.868 -0.034 0.000 0.896 36 T HN 0.521 nan 8.240 nan 0.000 0.515 37 P HA 0.091 nan 4.420 nan 0.000 0.265 37 P C 0.703 177.925 177.300 -0.129 0.000 1.187 37 P CA -0.315 62.806 63.100 0.036 0.000 0.766 37 P CB 0.614 32.279 31.700 -0.058 0.000 0.820 38 K N 1.558 121.786 120.400 -0.286 0.000 2.228 38 K HA 0.010 4.306 4.320 -0.040 0.000 0.202 38 K C 0.630 176.991 176.600 -0.398 0.000 1.051 38 K CA 1.328 57.287 56.287 -0.547 0.000 0.960 38 K CB -0.433 31.260 32.500 -1.344 0.000 0.743 38 K HN 0.704 nan 8.250 nan 0.000 0.458 39 D N -3.476 116.785 120.400 -0.231 0.000 2.738 39 D HA 0.201 4.817 4.640 -0.040 0.000 0.308 39 D C 0.520 176.829 176.300 0.014 0.000 1.311 39 D CA -0.008 53.952 54.000 -0.067 0.000 0.799 39 D CB 0.146 40.956 40.800 0.017 0.000 1.332 39 D HN -0.161 nan 8.370 nan 0.000 0.441 40 A N -0.038 122.815 122.820 0.054 0.000 1.892 40 A HA -0.144 4.152 4.320 -0.040 0.000 0.218 40 A C 1.973 179.626 177.584 0.116 0.000 1.188 40 A CA 2.901 54.979 52.037 0.068 0.000 0.631 40 A CB -1.424 17.620 19.000 0.073 0.000 0.822 40 A HN 0.643 nan 8.150 nan 0.000 0.447 41 T N -0.375 114.273 114.554 0.157 0.000 2.720 41 T HA -0.163 4.163 4.350 -0.040 0.000 0.268 41 T C 1.738 176.582 174.700 0.240 0.000 1.037 41 T CA 1.735 63.956 62.100 0.203 0.000 1.144 41 T CB -0.420 68.456 68.868 0.013 0.000 0.864 41 T HN 0.577 nan 8.240 nan 0.000 0.444 42 D N 0.643 121.183 120.400 0.233 0.000 2.144 42 D HA -0.040 4.576 4.640 -0.040 0.000 0.199 42 D C 2.358 178.791 176.300 0.220 0.000 0.984 42 D CA 0.899 55.062 54.000 0.271 0.000 0.834 42 D CB -0.063 40.826 40.800 0.149 0.000 0.955 42 D HN 0.271 nan 8.370 nan 0.000 0.465 43 R N -0.457 120.113 120.500 0.116 0.000 2.096 43 R HA -0.081 4.235 4.340 -0.040 0.000 0.235 43 R C 2.590 178.951 176.300 0.103 0.000 1.127 43 R CA 1.140 57.278 56.100 0.063 0.000 0.968 43 R CB -0.567 29.728 30.300 -0.007 0.000 0.861 43 R HN 0.304 nan 8.270 nan 0.000 0.440 44 c N -0.107 118.556 118.600 0.105 0.000 2.401 44 c HA -0.187 4.359 4.570 -0.040 0.000 0.276 44 c C 2.924 177.038 174.090 0.041 0.000 1.233 44 c CA 0.362 56.696 56.329 0.009 0.000 1.753 44 c CB -0.952 41.509 42.510 -0.082 0.000 2.029 44 c HN 0.614 nan 8.230 nan 0.000 0.478 45 c N -0.313 118.417 118.600 0.217 0.000 2.440 45 c HA -0.073 4.473 4.570 -0.040 0.000 0.278 45 c C 2.422 176.623 174.090 0.185 0.000 1.295 45 c CA 0.730 57.222 56.329 0.271 0.000 1.738 45 c CB -1.630 41.129 42.510 0.416 0.000 1.987 45 c HN 0.673 nan 8.230 nan 0.000 0.492 46 F N 1.773 121.688 119.950 -0.058 0.000 2.069 46 F HA -0.175 4.332 4.527 -0.033 0.000 0.298 46 F C 2.252 177.923 175.800 -0.215 0.000 1.113 46 F CA 1.928 59.704 58.000 -0.373 0.000 1.214 46 F CB -0.474 38.131 39.000 -0.660 0.000 0.978 46 F HN 0.020 nan 8.300 nan 0.000 0.474 47 V N 0.348 120.258 119.914 -0.008 0.000 2.407 47 V HA -0.339 3.757 4.120 -0.040 0.000 0.248 47 V C 2.548 178.538 176.094 -0.174 0.000 1.055 47 V CA 2.325 64.572 62.300 -0.089 0.000 1.049 47 V CB -1.071 30.750 31.823 -0.004 0.000 0.662 47 V HN 0.546 nan 8.190 nan 0.000 0.455 48 H N -0.033 118.884 119.070 -0.255 0.000 2.353 48 H HA -0.174 4.363 4.556 -0.032 0.000 0.300 48 H C 2.100 177.159 175.328 -0.448 0.000 1.090 48 H CA 1.880 57.704 56.048 -0.375 0.000 1.327 48 H CB 0.123 29.671 29.762 -0.357 0.000 1.383 48 H HN 0.408 nan 8.280 nan 0.000 0.508 49 D N 0.046 120.245 120.400 -0.334 0.000 2.117 49 D HA -0.135 4.481 4.640 -0.040 0.000 0.197 49 D C 2.516 178.616 176.300 -0.334 0.000 0.987 49 D CA 1.137 54.948 54.000 -0.316 0.000 0.829 49 D CB -0.691 39.996 40.800 -0.188 0.000 0.961 49 D HN 0.359 nan 8.370 nan 0.000 0.460 50 c N 0.005 118.352 118.600 -0.422 0.000 2.425 50 c HA -0.113 4.433 4.570 -0.040 0.000 0.277 50 c C 3.022 176.980 174.090 -0.219 0.000 1.280 50 c CA -0.003 56.123 56.329 -0.338 0.000 1.744 50 c CB -0.955 41.326 42.510 -0.381 0.000 1.989 50 c HN 0.488 nan 8.230 nan 0.000 0.491 51 c N -0.098 118.357 118.600 -0.241 0.000 2.432 51 c HA -0.137 4.409 4.570 -0.040 0.000 0.277 51 c C 2.654 176.696 174.090 -0.079 0.000 1.249 51 c CA 1.037 57.259 56.329 -0.178 0.000 1.725 51 c CB -1.466 40.909 42.510 -0.225 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.153 121.250 120.300 -0.338 0.000 2.224 52 Y HA 0.011 4.530 4.550 -0.052 0.000 0.289 52 Y C 2.723 178.507 175.900 -0.193 0.000 1.146 52 Y CA 1.381 59.311 58.100 -0.282 0.000 1.182 52 Y CB -1.546 36.721 38.460 -0.321 0.000 0.983 52 Y HN 0.434 nan 8.280 nan 0.000 0.524 53 G N -0.523 108.260 108.800 -0.029 0.000 2.470 53 G HA2 -0.259 3.677 3.960 -0.040 0.000 0.220 53 G HA3 -0.259 3.677 3.960 -0.040 0.000 0.220 53 G C 1.368 176.230 174.900 -0.063 0.000 1.121 53 G CA 0.753 45.817 45.100 -0.061 0.000 0.766 53 G HN 0.485 nan 8.290 nan 0.000 0.553 54 N N -0.300 118.360 118.700 -0.066 0.000 2.550 54 N HA 0.083 4.799 4.740 -0.040 0.000 0.186 54 N C 0.346 175.822 175.510 -0.057 0.000 1.110 54 N CA 0.122 53.136 53.050 -0.060 0.000 0.912 54 N CB 0.033 38.482 38.487 -0.063 0.000 0.968 54 N HN 0.247 nan 8.380 nan 0.000 0.448 55 L N 1.106 122.291 121.223 -0.063 0.000 2.732 55 L HA 0.403 4.719 4.340 -0.040 0.000 0.246 55 L C -2.326 174.497 176.870 -0.079 0.000 1.407 55 L CA -1.612 53.183 54.840 -0.075 0.000 0.861 55 L CB 0.375 42.374 42.059 -0.100 0.000 1.161 55 L HN -0.126 nan 8.230 nan 0.000 0.510 68 P HA -0.076 nan 4.420 nan 0.000 0.222 68 P C 1.332 178.542 177.300 -0.150 0.000 1.147 68 P CA 0.974 63.832 63.100 -0.403 0.000 0.790 68 P CB 0.554 31.490 31.700 -1.273 0.000 0.780 69 K N 0.053 120.410 120.400 -0.072 0.000 2.097 69 K HA -0.018 4.278 4.320 -0.040 0.000 0.205 69 K C 2.067 178.696 176.600 0.048 0.000 1.050 69 K CA 1.792 58.111 56.287 0.052 0.000 0.938 69 K CB -0.910 31.634 32.500 0.074 0.000 0.718 69 K HN 0.314 nan 8.250 nan 0.000 0.442 70 S N -0.611 115.095 115.700 0.010 0.000 2.514 70 S HA 0.054 4.500 4.470 -0.040 0.000 0.223 70 S C 0.495 175.095 174.600 -0.001 0.000 1.046 70 S CA -0.378 57.829 58.200 0.012 0.000 0.914 70 S CB 0.116 63.321 63.200 0.009 0.000 0.807 70 S HN 0.044 nan 8.310 nan 0.000 0.497 71 D N 2.690 123.086 120.400 -0.007 0.000 2.371 71 D HA 0.219 4.835 4.640 -0.040 0.000 0.256 71 D C -0.284 176.019 176.300 0.005 0.000 1.193 71 D CA 0.062 54.064 54.000 0.003 0.000 0.881 71 D CB 0.583 41.385 40.800 0.002 0.000 1.143 71 D HN 0.282 nan 8.370 nan 0.000 0.473 72 R N 3.129 123.614 120.500 -0.025 0.000 2.357 72 R HA 0.338 4.654 4.340 -0.040 0.000 0.296 72 R C -0.439 175.839 176.300 -0.036 0.000 1.052 72 R CA -0.629 55.405 56.100 -0.111 0.000 0.988 72 R CB 0.865 31.110 30.300 -0.091 0.000 1.025 72 R HN 0.468 nan 8.270 nan 0.000 0.469 73 Y N -0.885 119.458 120.300 0.073 0.000 2.630 73 Y HA 0.610 5.140 4.550 -0.032 0.000 0.337 73 Y C -0.623 175.349 175.900 0.119 0.000 1.051 73 Y CA -1.532 56.615 58.100 0.079 0.000 1.121 73 Y CB 0.965 39.469 38.460 0.074 0.000 1.299 73 Y HN 0.069 nan 8.280 nan 0.000 0.498 74 K N 1.492 122.096 120.400 0.340 0.000 2.259 74 K HA 0.401 4.697 4.320 -0.040 0.000 0.252 74 K C -1.564 175.264 176.600 0.379 0.000 0.936 74 K CA -0.678 55.760 56.287 0.251 0.000 0.810 74 K CB 2.014 34.578 32.500 0.105 0.000 1.143 74 K HN 0.952 nan 8.250 nan 0.000 0.427 75 Y N -0.976 119.432 120.300 0.179 0.000 2.588 75 Y HA 0.624 5.151 4.550 -0.038 0.000 0.343 75 Y C -0.770 175.182 175.900 0.087 0.000 1.065 75 Y CA -1.240 56.941 58.100 0.134 0.000 1.038 75 Y CB 1.489 40.053 38.460 0.174 0.000 1.297 75 Y HN 0.539 nan 8.280 nan 0.000 0.467 76 K N 1.134 121.621 120.400 0.145 0.000 2.409 76 K HA 0.720 5.016 4.320 -0.040 0.000 0.252 76 K C -1.164 175.519 176.600 0.139 0.000 1.036 76 K CA -1.340 54.965 56.287 0.030 0.000 0.871 76 K CB 2.056 34.571 32.500 0.024 0.000 1.374 76 K HN 0.600 nan 8.250 nan 0.000 0.459 77 R N 0.911 121.457 120.500 0.076 0.000 2.445 77 R HA 0.385 4.701 4.340 -0.040 0.000 0.308 77 R C -1.101 175.231 176.300 0.054 0.000 0.961 77 R CA -0.902 55.252 56.100 0.090 0.000 0.862 77 R CB 1.772 32.118 30.300 0.077 0.000 1.144 77 R HN 0.453 nan 8.270 nan 0.000 0.447 78 V N 4.876 124.822 119.914 0.053 0.000 2.284 78 V HA 0.156 4.252 4.120 -0.040 0.000 0.274 78 V C 0.325 176.438 176.094 0.031 0.000 1.023 78 V CA -0.654 61.667 62.300 0.035 0.000 0.808 78 V CB 0.041 31.883 31.823 0.032 0.000 1.035 78 V HN 0.914 nan 8.190 nan 0.000 0.445 79 N N 2.895 121.611 118.700 0.027 0.000 1.279 79 N HA -0.256 4.460 4.740 -0.040 0.000 0.104 79 N C 1.533 177.063 175.510 0.033 0.000 0.824 79 N CA 1.231 54.295 53.050 0.024 0.000 0.843 79 N CB -0.846 37.652 38.487 0.018 0.000 0.916 79 N HN 0.729 nan 8.380 nan 0.000 0.671 80 G N -0.636 108.182 108.800 0.031 0.000 2.586 80 G HA2 0.194 4.130 3.960 -0.040 0.000 0.215 80 G HA3 0.194 4.130 3.960 -0.040 0.000 0.215 80 G C 0.319 175.246 174.900 0.046 0.000 1.128 80 G CA 0.876 45.999 45.100 0.039 0.000 0.774 80 G HN 0.814 nan 8.290 nan 0.000 0.543 81 A N 0.045 122.890 122.820 0.041 0.000 2.440 81 A HA 0.564 4.860 4.320 -0.040 0.000 0.251 81 A C 0.112 177.735 177.584 0.066 0.000 1.089 81 A CA -0.406 51.654 52.037 0.039 0.000 0.779 81 A CB 0.324 19.340 19.000 0.027 0.000 1.022 81 A HN 0.239 nan 8.150 nan 0.000 0.492 82 I N 2.437 123.042 120.570 0.058 0.000 2.416 82 I HA 0.232 4.378 4.170 -0.040 0.000 0.288 82 I C -0.583 175.577 176.117 0.071 0.000 1.051 82 I CA -0.116 61.239 61.300 0.091 0.000 1.375 82 I CB 1.227 39.221 38.000 -0.009 0.000 1.407 82 I HN 0.257 nan 8.210 nan 0.000 0.516 83 V N 6.328 126.318 119.914 0.126 0.000 2.349 83 V HA 0.185 4.282 4.120 -0.040 0.000 0.284 83 V C -0.096 176.074 176.094 0.127 0.000 1.014 83 V CA -0.725 61.628 62.300 0.087 0.000 0.826 83 V CB 1.258 33.123 31.823 0.071 0.000 1.009 83 V HN 0.821 nan 8.190 nan 0.000 0.431 84 c N 4.910 123.550 118.600 0.067 0.000 2.648 84 c HA 0.215 4.761 4.570 -0.040 0.000 0.415 84 c C 1.018 175.154 174.090 0.076 0.000 1.366 84 c CA -0.409 55.964 56.329 0.073 0.000 1.756 84 c CB -1.117 41.368 42.510 -0.041 0.000 2.549 84 c HN 0.800 nan 8.230 nan 0.000 0.597 85 E N 1.625 121.894 120.200 0.114 0.000 2.318 85 E HA 0.250 4.576 4.350 -0.040 0.000 0.265 85 E C -0.016 176.623 176.600 0.065 0.000 1.069 85 E CA -0.568 55.880 56.400 0.080 0.000 0.893 85 E CB 1.128 30.878 29.700 0.082 0.000 1.076 85 E HN 0.567 nan 8.360 nan 0.000 0.414 89 T N -0.825 113.745 114.554 0.027 0.000 2.766 89 T HA 0.431 4.757 4.350 -0.040 0.000 0.295 89 T C 1.579 176.281 174.700 0.004 0.000 1.024 89 T CA 0.988 63.095 62.100 0.012 0.000 1.018 89 T CB 1.135 70.009 68.868 0.010 0.000 1.002 89 T HN 0.560 nan 8.240 nan 0.000 0.532 90 S N 0.069 115.766 115.700 -0.006 0.000 2.359 90 S HA -0.141 4.305 4.470 -0.040 0.000 0.224 90 S C 2.297 176.882 174.600 -0.025 0.000 1.035 90 S CA 1.273 59.464 58.200 -0.017 0.000 1.018 90 S CB -0.920 62.268 63.200 -0.020 0.000 0.876 90 S HN 0.839 nan 8.310 nan 0.000 0.448 91 c N 1.577 120.163 118.600 -0.024 0.000 2.413 91 c HA -0.083 4.463 4.570 -0.040 0.000 0.276 91 c C 2.677 176.752 174.090 -0.025 0.000 1.248 91 c CA 0.717 57.025 56.329 -0.036 0.000 1.742 91 c CB -1.286 41.202 42.510 -0.036 0.000 2.017 91 c HN 0.634 nan 8.230 nan 0.000 0.481 92 E N 0.746 120.953 120.200 0.012 0.000 2.077 92 E HA -0.165 4.161 4.350 -0.040 0.000 0.193 92 E C 1.891 178.493 176.600 0.002 0.000 0.989 92 E CA 1.150 57.590 56.400 0.066 0.000 0.800 92 E CB -0.181 29.587 29.700 0.113 0.000 0.746 92 E HN 0.600 nan 8.360 nan 0.000 0.452 93 N N 0.858 119.547 118.700 -0.018 0.000 2.069 93 N HA -0.158 4.558 4.740 -0.040 0.000 0.191 93 N C 1.754 177.199 175.510 -0.108 0.000 1.031 93 N CA 1.184 54.199 53.050 -0.057 0.000 0.852 93 N CB -0.254 38.213 38.487 -0.034 0.000 1.018 93 N HN 0.099 nan 8.380 nan 0.000 0.423 94 R N 0.442 120.888 120.500 -0.090 0.000 2.075 94 R HA 0.131 4.447 4.340 -0.040 0.000 0.232 94 R C 2.354 178.576 176.300 -0.129 0.000 1.126 94 R CA 0.676 56.717 56.100 -0.099 0.000 0.963 94 R CB -0.320 29.934 30.300 -0.076 0.000 0.858 94 R HN 0.212 nan 8.270 nan 0.000 0.435 95 I N -0.036 120.453 120.570 -0.135 0.000 2.163 95 I HA -0.395 3.751 4.170 -0.040 0.000 0.243 95 I C 2.665 178.587 176.117 -0.326 0.000 1.085 95 I CA 1.105 62.320 61.300 -0.143 0.000 1.347 95 I CB -0.382 37.573 38.000 -0.074 0.000 1.044 95 I HN 0.348 nan 8.210 nan 0.000 0.408 96 c N 1.209 119.437 118.600 -0.621 0.000 2.413 96 c HA -0.172 4.374 4.570 -0.040 0.000 0.276 96 c C 2.850 176.647 174.090 -0.489 0.000 1.236 96 c CA 1.243 56.956 56.329 -1.027 0.000 1.735 96 c CB -0.969 41.009 42.510 -0.887 0.000 2.031 96 c HN 0.453 nan 8.230 nan 0.000 0.474 97 E N -0.160 119.865 120.200 -0.291 0.000 2.110 97 E HA -0.170 4.156 4.350 -0.040 0.000 0.193 97 E C 2.273 178.771 176.600 -0.169 0.000 0.988 97 E CA 1.549 57.833 56.400 -0.193 0.000 0.804 97 E CB -0.682 28.938 29.700 -0.133 0.000 0.745 97 E HN 0.773 nan 8.360 nan 0.000 0.458 98 c N 1.271 119.780 118.600 -0.152 0.000 2.429 98 c HA -0.125 4.421 4.570 -0.040 0.000 0.277 98 c C 2.287 176.316 174.090 -0.102 0.000 1.262 98 c CA 0.659 56.920 56.329 -0.113 0.000 1.733 98 c CB -0.749 41.708 42.510 -0.088 0.000 2.010 98 c HN 0.384 nan 8.230 nan 0.000 0.483 99 D N 0.496 120.782 120.400 -0.189 0.000 2.123 99 D HA -0.105 4.511 4.640 -0.040 0.000 0.200 99 D C 2.151 178.363 176.300 -0.146 0.000 0.976 99 D CA 0.960 54.777 54.000 -0.306 0.000 0.831 99 D CB -0.488 40.153 40.800 -0.266 0.000 0.974 99 D HN 0.521 nan 8.370 nan 0.000 0.469 100 K N 0.869 121.152 120.400 -0.195 0.000 2.020 100 K HA -0.191 4.105 4.320 -0.040 0.000 0.212 100 K C 2.008 178.518 176.600 -0.151 0.000 1.050 100 K CA 1.650 57.833 56.287 -0.175 0.000 0.929 100 K CB -0.142 32.245 32.500 -0.188 0.000 0.714 100 K HN 0.035 nan 8.250 nan 0.000 0.443 101 A N 0.958 123.686 122.820 -0.153 0.000 1.908 101 A HA -0.136 4.161 4.320 -0.040 0.000 0.218 101 A C 2.364 179.809 177.584 -0.232 0.000 1.181 101 A CA 2.097 54.041 52.037 -0.155 0.000 0.627 101 A CB -0.912 18.011 19.000 -0.130 0.000 0.818 101 A HN 0.557 nan 8.150 nan 0.000 0.445 102 A N -0.277 122.365 122.820 -0.296 0.000 1.902 102 A HA 0.178 4.474 4.320 -0.040 0.000 0.217 102 A C 2.513 179.632 177.584 -0.774 0.000 1.181 102 A CA 2.095 53.774 52.037 -0.598 0.000 0.623 102 A CB -1.009 17.582 19.000 -0.682 0.000 0.818 102 A HN 1.064 nan 8.150 nan 0.000 0.443 103 A N -0.091 122.520 122.820 -0.348 0.000 1.902 103 A HA -0.066 4.230 4.320 -0.040 0.000 0.217 103 A C 2.121 179.612 177.584 -0.155 0.000 1.181 103 A CA 1.498 53.417 52.037 -0.197 0.000 0.623 103 A CB -0.597 18.373 19.000 -0.050 0.000 0.818 103 A HN 0.489 nan 8.150 nan 0.000 0.443 104 I N -0.959 119.522 120.570 -0.148 0.000 2.226 104 I HA -0.297 3.849 4.170 -0.040 0.000 0.245 104 I C 2.688 178.747 176.117 -0.097 0.000 1.100 104 I CA 1.213 62.457 61.300 -0.093 0.000 1.374 104 I CB -0.396 37.555 38.000 -0.083 0.000 1.057 104 I HN 0.553 nan 8.210 nan 0.000 0.413 105 c N 0.851 119.340 118.600 -0.185 0.000 2.429 105 c HA -0.209 4.337 4.570 -0.040 0.000 0.277 105 c C 2.807 176.876 174.090 -0.036 0.000 1.262 105 c CA 0.673 56.912 56.329 -0.149 0.000 1.733 105 c CB -1.061 41.306 42.510 -0.239 0.000 2.010 105 c HN 0.418 nan 8.230 nan 0.000 0.483 106 F N 1.417 121.296 119.950 -0.119 0.000 2.095 106 F HA -0.034 4.472 4.527 -0.035 0.000 0.298 106 F C 2.528 178.302 175.800 -0.043 0.000 1.104 106 F CA 1.876 59.795 58.000 -0.136 0.000 1.232 106 F CB -1.381 37.358 39.000 -0.436 0.000 0.987 106 F HN 0.180 nan 8.300 nan 0.000 0.475 107 R N 0.853 121.428 120.500 0.126 0.000 2.091 107 R HA -0.202 4.114 4.340 -0.040 0.000 0.238 107 R C 2.115 178.456 176.300 0.068 0.000 1.136 107 R CA 1.761 57.907 56.100 0.077 0.000 0.959 107 R CB -0.859 29.462 30.300 0.035 0.000 0.856 107 R HN 0.402 nan 8.270 nan 0.000 0.437 108 Q N -0.587 119.245 119.800 0.053 0.000 2.364 108 Q HA -0.028 4.289 4.340 -0.040 0.000 0.207 108 Q C 0.307 176.349 176.000 0.068 0.000 0.970 108 Q CA 1.319 57.149 55.803 0.044 0.000 0.888 108 Q CB 0.198 28.948 28.738 0.020 0.000 0.951 108 Q HN 0.364 nan 8.270 nan 0.000 0.469 109 N N -0.546 118.218 118.700 0.108 0.000 2.200 109 N HA 0.103 4.819 4.740 -0.040 0.000 0.224 109 N C 0.789 176.403 175.510 0.172 0.000 1.179 109 N CA -0.008 53.122 53.050 0.134 0.000 0.877 109 N CB 0.552 39.129 38.487 0.149 0.000 1.072 109 N HN 0.264 nan 8.380 nan 0.000 0.519 110 L N 1.089 122.403 121.223 0.151 0.000 2.187 110 L HA -0.214 4.102 4.340 -0.040 0.000 0.213 110 L C 1.637 178.590 176.870 0.138 0.000 1.100 110 L CA 1.305 56.231 54.840 0.143 0.000 0.765 110 L CB -0.382 41.720 42.059 0.072 0.000 0.904 110 L HN 0.261 nan 8.230 nan 0.000 0.437 111 N N -1.012 117.753 118.700 0.108 0.000 2.272 111 N HA -0.189 4.527 4.740 -0.040 0.000 0.185 111 N C 1.298 176.874 175.510 0.110 0.000 1.014 111 N CA 1.729 54.834 53.050 0.091 0.000 0.870 111 N CB -0.528 38.000 38.487 0.069 0.000 0.975 111 N HN 0.369 nan 8.380 nan 0.000 0.433 112 T N -5.640 109.000 114.554 0.143 0.000 3.040 112 T HA 0.090 4.416 4.350 -0.040 0.000 0.266 112 T C 0.100 174.925 174.700 0.208 0.000 1.005 112 T CA -0.754 61.435 62.100 0.148 0.000 0.906 112 T CB -0.727 68.214 68.868 0.121 0.000 1.082 112 T HN 0.223 nan 8.240 nan 0.000 0.531 113 Y N 2.956 123.323 120.300 0.112 0.000 2.810 113 Y HA 0.368 4.893 4.550 -0.041 0.000 0.332 113 Y C 0.223 176.222 175.900 0.165 0.000 1.243 113 Y CA 0.090 58.273 58.100 0.138 0.000 1.537 113 Y CB 0.338 38.812 38.460 0.024 0.000 1.265 113 Y HN 0.239 nan 8.280 nan 0.000 0.572 114 S N 5.577 121.219 115.700 -0.097 0.000 2.594 114 S HA 0.320 4.766 4.470 -0.040 0.000 0.296 114 S C 0.378 174.849 174.600 -0.215 0.000 1.124 114 S CA -0.913 57.240 58.200 -0.078 0.000 1.011 114 S CB 1.044 64.156 63.200 -0.147 0.000 1.016 114 S HN 0.853 nan 8.310 nan 0.000 0.485 115 K N 2.826 123.209 120.400 -0.029 0.000 2.280 115 K HA -0.118 4.178 4.320 -0.040 0.000 0.202 115 K C 1.844 178.358 176.600 -0.143 0.000 1.047 115 K CA 1.307 57.595 56.287 0.002 0.000 0.942 115 K CB -0.080 32.459 32.500 0.065 0.000 0.739 115 K HN 0.721 nan 8.250 nan 0.000 0.457 116 K N -0.225 120.009 120.400 -0.277 0.000 2.360 116 K HA -0.151 4.145 4.320 -0.040 0.000 0.201 116 K C 0.815 177.193 176.600 -0.371 0.000 1.046 116 K CA 1.304 57.389 56.287 -0.335 0.000 0.945 116 K CB -0.079 32.147 32.500 -0.458 0.000 0.750 116 K HN 0.088 nan 8.250 nan 0.000 0.464 117 Y N 0.993 121.060 120.300 -0.388 0.000 2.457 117 Y HA 0.313 4.840 4.550 -0.038 0.000 0.263 117 Y C 0.576 176.167 175.900 -0.516 0.000 1.164 117 Y CA -0.571 57.158 58.100 -0.618 0.000 1.274 117 Y CB -0.119 37.575 38.460 -1.276 0.000 1.097 117 Y HN -0.038 nan 8.280 nan 0.000 0.523 118 M N 0.357 119.854 119.600 -0.172 0.000 2.245 118 M HA 0.069 4.525 4.480 -0.040 0.000 0.344 118 M C 0.596 176.926 176.300 0.049 0.000 1.170 118 M CA 0.452 55.752 55.300 0.000 0.000 1.135 118 M CB 0.358 32.992 32.600 0.057 0.000 1.574 118 M HN 0.166 nan 8.290 nan 0.000 0.452 119 L N 1.352 122.625 121.223 0.083 0.000 3.843 119 L HA -0.279 4.037 4.340 -0.040 0.000 0.411 119 L C -0.472 176.457 176.870 0.098 0.000 1.205 119 L CA -0.040 54.846 54.840 0.077 0.000 0.945 119 L CB -2.226 39.857 42.059 0.041 0.000 1.929 119 L HN 0.629 nan 8.230 nan 0.000 0.934 120 Y N 3.708 124.001 120.300 -0.012 0.000 2.620 120 Y HA 0.227 4.753 4.550 -0.040 0.000 0.330 120 Y C -1.147 174.757 175.900 0.007 0.000 1.186 120 Y CA -1.717 56.375 58.100 -0.013 0.000 1.467 120 Y CB 0.589 39.025 38.460 -0.041 0.000 1.262 120 Y HN -0.006 nan 8.280 nan 0.000 0.550 121 P HA 0.049 nan 4.420 nan 0.000 0.276 121 P C -0.569 176.633 177.300 -0.164 0.000 1.230 121 P CA -0.239 62.753 63.100 -0.179 0.000 0.776 121 P CB 0.930 32.611 31.700 -0.032 0.000 0.888 125 L N 1.479 122.183 121.223 -0.864 0.000 2.612 125 L HA 0.254 4.570 4.340 -0.040 0.000 0.230 125 L C -0.250 176.540 176.870 -0.134 0.000 1.140 125 L CA 0.205 54.669 54.840 -0.628 0.000 0.896 125 L CB -0.069 41.529 42.059 -0.768 0.000 1.065 125 L HN 0.307 nan 8.230 nan 0.000 0.447 126 c N 1.289 119.844 118.600 -0.074 0.000 2.294 126 c HA 0.510 5.056 4.570 -0.040 0.000 0.319 126 c C 0.081 174.172 174.090 0.001 0.000 1.164 126 c CA -0.947 55.381 56.329 -0.001 0.000 1.497 126 c CB 0.058 42.561 42.510 -0.012 0.000 2.061 126 c HN 0.093 nan 8.230 nan 0.000 0.438 127 K N 1.813 122.222 120.400 0.015 0.000 2.427 127 K HA 0.846 5.142 4.320 -0.040 0.000 0.252 127 K C -0.017 176.610 176.600 0.045 0.000 0.931 127 K CA 0.029 56.335 56.287 0.032 0.000 0.793 127 K CB 1.868 34.386 32.500 0.030 0.000 1.211 127 K HN 1.097 nan 8.250 nan 0.000 0.426 128 G N 1.473 110.306 108.800 0.055 0.000 2.587 128 G HA2 -0.163 3.773 3.960 -0.040 0.000 0.686 128 G HA3 -0.163 3.773 3.960 -0.040 0.000 0.686 128 G C 0.763 175.718 174.900 0.092 0.000 1.236 128 G CA 0.025 45.162 45.100 0.061 0.000 0.820 128 G HN 0.600 nan 8.290 nan 0.000 0.645 129 E N 0.530 120.779 120.200 0.082 0.000 2.059 129 E HA -0.278 4.048 4.350 -0.040 0.000 0.237 129 E C 1.487 178.179 176.600 0.153 0.000 1.023 129 E CA 1.711 58.171 56.400 0.100 0.000 0.918 129 E CB -0.220 29.519 29.700 0.065 0.000 0.824 129 E HN 2.030 nan 8.360 nan 0.000 0.534 130 L N 2.118 123.403 121.223 0.103 0.000 3.677 130 L HA -0.200 4.116 4.340 -0.040 0.000 0.593 130 L C -0.172 176.838 176.870 0.234 0.000 1.057 130 L CA 1.164 56.051 54.840 0.079 0.000 0.993 130 L CB -0.712 41.290 42.059 -0.095 0.000 1.143 130 L HN 0.304 nan 8.230 nan 0.000 0.745 133 c N 0.000 118.684 118.600 0.140 0.000 2.653 133 c HA 0.000 4.546 4.570 -0.040 0.000 0.325 133 c CA 0.000 56.380 56.329 0.084 0.000 1.963 133 c CB 0.000 42.461 42.510 -0.082 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568