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 3hmt_1_B DATA FIRST_RESID 36 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI R 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.318 176.300 0.030 0.000 0.893 36 R CA 0.000 56.117 56.100 0.028 0.000 0.921 36 R CB 0.000 30.313 30.300 0.022 0.000 0.687 37 N N 2.904 121.633 118.700 0.049 0.000 2.521 37 N HA 0.089 4.830 4.740 0.003 0.000 0.236 37 N C -0.016 175.535 175.510 0.069 0.000 1.067 37 N CA 0.675 53.744 53.050 0.031 0.000 0.939 37 N CB 1.749 40.260 38.487 0.039 0.000 1.201 37 N HN 0.463 nan 8.380 nan 0.000 0.511 38 T N -1.628 112.969 114.554 0.072 0.000 3.129 38 T HA 0.081 4.433 4.350 0.003 0.000 0.251 38 T C 1.665 176.523 174.700 0.263 0.000 1.117 38 T CA -0.098 62.103 62.100 0.168 0.000 1.034 38 T CB -0.066 68.924 68.868 0.203 0.000 0.968 38 T HN 0.396 nan 8.240 nan 0.000 0.526 39 I N 1.159 121.758 120.570 0.047 0.000 2.530 39 I HA -0.204 3.968 4.170 0.003 0.000 0.257 39 I C 1.961 178.176 176.117 0.162 0.000 1.179 39 I CA 1.178 62.482 61.300 0.006 0.000 1.440 39 I CB -0.152 37.676 38.000 -0.286 0.000 1.087 39 I HN 0.326 nan 8.210 nan 0.000 0.440 40 H N 0.486 119.706 119.070 0.250 0.000 2.559 40 H HA -0.022 4.535 4.556 0.002 0.000 0.273 40 H C 1.456 176.908 175.328 0.207 0.000 1.000 40 H CA 0.743 56.914 56.048 0.205 0.000 1.195 40 H CB -0.091 29.743 29.762 0.120 0.000 1.368 40 H HN 0.552 nan 8.280 nan 0.000 0.592 41 E N -0.017 120.383 120.200 0.334 0.000 2.502 41 E HA 0.032 4.384 4.350 0.003 0.000 0.194 41 E C -0.501 176.067 176.600 -0.054 0.000 1.062 41 E CA 0.056 56.506 56.400 0.084 0.000 0.867 41 E CB 0.260 29.919 29.700 -0.068 0.000 0.888 41 E HN 0.155 nan 8.360 nan 0.000 0.510 42 F N 0.796 120.842 119.950 0.160 0.000 2.507 42 F HA 0.312 4.841 4.527 0.004 0.000 0.327 42 F C 0.353 176.237 175.800 0.140 0.000 1.068 42 F CA -1.193 56.910 58.000 0.171 0.000 0.965 42 F CB 1.100 40.247 39.000 0.245 0.000 1.192 42 F HN -0.367 nan 8.300 nan 0.000 0.476 43 K N 3.150 123.706 120.400 0.259 0.000 2.248 43 K HA 0.275 4.597 4.320 0.003 0.000 0.281 43 K C -0.704 175.925 176.600 0.048 0.000 1.054 43 K CA -0.554 55.808 56.287 0.124 0.000 0.903 43 K CB 0.861 33.400 32.500 0.064 0.000 1.077 43 K HN 0.707 nan 8.250 nan 0.000 0.474 44 K N 2.475 122.849 120.400 -0.043 0.000 2.156 44 K HA 0.193 4.514 4.320 0.003 0.000 0.271 44 K C -1.153 175.307 176.600 -0.233 0.000 0.995 44 K CA -0.486 55.625 56.287 -0.293 0.000 0.890 44 K CB 1.295 33.572 32.500 -0.371 0.000 1.073 44 K HN 0.493 nan 8.250 nan 0.000 0.454 45 S N 2.371 117.893 115.700 -0.297 0.000 2.667 45 S HA 0.354 4.825 4.470 0.003 0.000 0.304 45 S C -0.617 173.854 174.600 -0.215 0.000 1.135 45 S CA -0.751 57.335 58.200 -0.191 0.000 1.125 45 S CB 1.325 64.433 63.200 -0.152 0.000 0.996 45 S HN 0.753 nan 8.310 nan 0.000 0.474 46 A N 2.899 125.621 122.820 -0.163 0.000 2.425 46 A HA 0.441 4.762 4.320 0.003 0.000 0.242 46 A C 0.661 178.162 177.584 -0.138 0.000 1.077 46 A CA -0.170 51.783 52.037 -0.139 0.000 0.781 46 A CB -0.192 18.759 19.000 -0.082 0.000 1.020 46 A HN 0.879 nan 8.150 nan 0.000 0.494 47 K N -0.397 119.901 120.400 -0.169 0.000 3.156 47 K HA -0.158 4.163 4.320 0.003 0.000 0.266 47 K C -0.482 175.896 176.600 -0.371 0.000 0.966 47 K CA 1.313 57.393 56.287 -0.344 0.000 0.719 47 K CB -1.945 30.285 32.500 -0.449 0.000 1.333 47 K HN 0.759 nan 8.250 nan 0.000 0.468 48 T N -0.768 113.675 114.554 -0.185 0.000 2.933 48 T HA 0.432 4.783 4.350 0.003 0.000 0.305 48 T C -0.551 174.067 174.700 -0.135 0.000 1.092 48 T CA -0.600 61.410 62.100 -0.150 0.000 1.008 48 T CB 2.491 71.279 68.868 -0.133 0.000 1.102 48 T HN 0.182 nan 8.240 nan 0.000 0.469 49 T N 1.492 115.921 114.554 -0.209 0.000 2.831 49 T HA 0.797 5.149 4.350 0.003 0.000 0.287 49 T C -1.601 172.899 174.700 -0.332 0.000 1.070 49 T CA -0.691 61.183 62.100 -0.376 0.000 1.010 49 T CB 0.911 69.268 68.868 -0.851 0.000 1.264 49 T HN 0.414 nan 8.240 nan 0.000 0.532 50 L N 3.021 123.998 121.223 -0.411 0.000 2.333 50 L HA 0.635 4.977 4.340 0.003 0.000 0.280 50 L C -0.161 176.596 176.870 -0.189 0.000 1.004 50 L CA -1.031 53.571 54.840 -0.397 0.000 0.820 50 L CB 1.557 43.109 42.059 -0.846 0.000 1.247 50 L HN 0.596 nan 8.230 nan 0.000 0.416 51 I N -0.339 120.171 120.570 -0.100 0.000 2.460 51 I HA 0.460 4.632 4.170 0.003 0.000 0.298 51 I C -0.383 175.755 176.117 0.036 0.000 0.989 51 I CA -0.952 60.340 61.300 -0.013 0.000 1.173 51 I CB 1.392 39.378 38.000 -0.022 0.000 1.338 51 I HN 0.518 nan 8.210 nan 0.000 0.456 52 K N 4.867 125.315 120.400 0.080 0.000 2.412 52 K HA 0.293 4.615 4.320 0.003 0.000 0.281 52 K C 0.283 176.904 176.600 0.035 0.000 1.027 52 K CA 0.035 56.370 56.287 0.081 0.000 0.989 52 K CB 1.631 34.180 32.500 0.082 0.000 0.935 52 K HN 0.647 nan 8.250 nan 0.000 0.475 53 I N 0.620 121.202 120.570 0.019 0.000 3.172 53 I HA -0.070 4.102 4.170 0.003 0.000 0.278 53 I C 0.538 176.654 176.117 -0.002 0.000 1.174 53 I CA 0.049 61.347 61.300 -0.002 0.000 1.445 53 I CB 0.237 38.223 38.000 -0.023 0.000 1.175 53 I HN 0.627 nan 8.210 nan 0.000 0.447 54 D N 1.924 122.325 120.400 0.001 0.000 2.343 54 D HA 0.082 4.724 4.640 0.003 0.000 0.255 54 D C -1.664 174.648 176.300 0.020 0.000 1.187 54 D CA -1.755 52.246 54.000 0.002 0.000 0.875 54 D CB 1.492 42.291 40.800 -0.002 0.000 1.136 54 D HN -0.104 nan 8.370 nan 0.000 0.469 55 P HA -0.077 nan 4.420 nan 0.000 0.215 55 P C 0.062 177.376 177.300 0.024 0.000 1.157 55 P CA 1.274 64.385 63.100 0.018 0.000 0.874 55 P CB 0.205 31.913 31.700 0.013 0.000 0.790 56 A N -0.998 121.838 122.820 0.026 0.000 3.003 56 A HA 0.286 4.607 4.320 0.003 0.000 0.301 56 A C 0.052 177.661 177.584 0.042 0.000 1.280 56 A CA -0.416 51.639 52.037 0.031 0.000 0.973 56 A CB -1.170 17.847 19.000 0.029 0.000 1.110 56 A HN 0.142 nan 8.150 nan 0.000 0.590 57 L N 1.320 122.572 121.223 0.048 0.000 2.290 57 L HA 0.376 4.718 4.340 0.003 0.000 0.284 57 L C 0.344 177.233 176.870 0.033 0.000 1.078 57 L CA -0.631 54.249 54.840 0.065 0.000 0.815 57 L CB 0.921 43.039 42.059 0.099 0.000 1.162 57 L HN 0.527 nan 8.230 nan 0.000 0.435 58 K N 6.422 126.835 120.400 0.022 0.000 2.143 58 K HA 0.668 4.990 4.320 0.003 0.000 0.272 58 K C -0.846 175.737 176.600 -0.028 0.000 1.001 58 K CA -0.692 55.611 56.287 0.027 0.000 0.915 58 K CB 1.674 34.232 32.500 0.096 0.000 1.047 58 K HN 0.677 nan 8.250 nan 0.000 0.458 59 I N -1.695 118.863 120.570 -0.020 0.000 2.865 59 I HA 0.569 4.741 4.170 0.003 0.000 0.302 59 I C -1.447 174.726 176.117 0.095 0.000 1.140 59 I CA -1.272 59.979 61.300 -0.083 0.000 1.021 59 I CB 2.295 39.987 38.000 -0.513 0.000 1.233 59 I HN 0.564 nan 8.210 nan 0.000 0.427 60 K N 2.745 123.293 120.400 0.247 0.000 2.156 60 K HA 0.780 5.102 4.320 0.003 0.000 0.254 60 K C -0.685 176.097 176.600 0.302 0.000 0.950 60 K CA -0.024 56.433 56.287 0.282 0.000 0.849 60 K CB 1.775 34.459 32.500 0.307 0.000 1.100 60 K HN 0.948 nan 8.250 nan 0.000 0.434 61 T N -0.282 114.406 114.554 0.224 0.000 2.883 61 T HA 0.678 5.030 4.350 0.003 0.000 0.296 61 T C -1.238 173.544 174.700 0.137 0.000 1.117 61 T CA -0.923 61.217 62.100 0.067 0.000 1.006 61 T CB 1.417 70.285 68.868 0.001 0.000 1.191 61 T HN 0.589 nan 8.240 nan 0.000 0.508 62 K N 0.737 121.135 120.400 -0.004 0.000 2.600 62 K HA 0.257 4.579 4.320 0.003 0.000 0.262 62 K C -1.446 175.152 176.600 -0.004 0.000 0.935 62 K CA -0.821 55.510 56.287 0.073 0.000 0.866 62 K CB 1.397 34.066 32.500 0.282 0.000 1.354 62 K HN 0.519 nan 8.250 nan 0.000 0.419 63 K N 2.861 123.272 120.400 0.019 0.000 2.339 63 K HA 0.266 4.588 4.320 0.003 0.000 0.286 63 K C 0.231 176.855 176.600 0.041 0.000 1.050 63 K CA -0.242 56.050 56.287 0.008 0.000 0.956 63 K CB 1.127 33.630 32.500 0.005 0.000 0.990 63 K HN 0.499 nan 8.250 nan 0.000 0.475 64 V N -0.569 119.381 119.914 0.061 0.000 3.105 64 V HA 0.442 4.563 4.120 0.003 0.000 0.311 64 V C 0.564 176.717 176.094 0.099 0.000 1.282 64 V CA -0.862 61.488 62.300 0.083 0.000 1.065 64 V CB 1.705 33.585 31.823 0.096 0.000 1.136 64 V HN 0.540 nan 8.190 nan 0.000 0.469 65 N N 0.508 119.254 118.700 0.077 0.000 2.439 65 N HA 0.147 4.888 4.740 0.003 0.000 0.176 65 N C 0.641 176.199 175.510 0.079 0.000 1.029 65 N CA 1.381 54.473 53.050 0.070 0.000 0.886 65 N CB 0.446 38.952 38.487 0.031 0.000 1.057 65 N HN 1.021 nan 8.380 nan 0.000 0.437 66 T N -3.605 110.951 114.554 0.004 0.000 2.883 66 T HA 0.673 5.025 4.350 0.003 0.000 0.296 66 T C 0.719 175.172 174.700 -0.412 0.000 1.117 66 T CA -0.514 61.495 62.100 -0.152 0.000 1.006 66 T CB 2.124 70.904 68.868 -0.147 0.000 1.191 66 T HN -0.022 nan 8.240 nan 0.000 0.508 67 A N 0.355 122.661 122.820 -0.856 0.000 2.066 67 A HA 0.030 4.352 4.320 0.003 0.000 0.218 67 A C 1.825 179.045 177.584 -0.606 0.000 1.157 67 A CA 1.267 52.675 52.037 -1.048 0.000 0.670 67 A CB -0.899 17.413 19.000 -1.148 0.000 0.804 67 A HN 0.912 nan 8.150 nan 0.000 0.453 68 D N -0.095 120.055 120.400 -0.416 0.000 2.178 68 D HA -0.166 4.475 4.640 0.003 0.000 0.201 68 D C 2.019 178.165 176.300 -0.257 0.000 0.980 68 D CA 1.358 55.177 54.000 -0.302 0.000 0.842 68 D CB -0.180 40.503 40.800 -0.194 0.000 0.948 68 D HN 0.644 nan 8.370 nan 0.000 0.472 69 Q N 0.076 119.747 119.800 -0.214 0.000 2.079 69 Q HA -0.117 4.225 4.340 0.003 0.000 0.200 69 Q C 2.620 178.547 176.000 -0.122 0.000 0.974 69 Q CA 1.049 56.782 55.803 -0.116 0.000 0.840 69 Q CB -0.154 28.559 28.738 -0.042 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.430 70 c N 0.656 119.071 118.600 -0.308 0.000 2.413 70 c HA -0.146 4.426 4.570 0.003 0.000 0.276 70 c C 2.936 176.590 174.090 -0.727 0.000 1.236 70 c CA 0.837 56.862 56.329 -0.507 0.000 1.735 70 c CB -1.294 40.536 42.510 -1.133 0.000 2.031 70 c HN 0.630 nan 8.230 nan 0.000 0.474 71 A N 1.479 123.693 122.820 -1.011 0.000 1.902 71 A HA -0.179 4.143 4.320 0.003 0.000 0.217 71 A C 1.936 179.461 177.584 -0.099 0.000 1.181 71 A CA 1.989 53.652 52.037 -0.623 0.000 0.623 71 A CB -0.614 18.122 19.000 -0.440 0.000 0.818 71 A HN 0.664 nan 8.150 nan 0.000 0.443 72 N N -0.183 118.456 118.700 -0.102 0.000 2.120 72 N HA -0.125 4.617 4.740 0.003 0.000 0.188 72 N C 1.823 177.319 175.510 -0.023 0.000 1.024 72 N CA 1.389 54.428 53.050 -0.018 0.000 0.852 72 N CB -0.430 38.033 38.487 -0.041 0.000 1.003 72 N HN 0.519 nan 8.380 nan 0.000 0.424 73 R N 0.030 120.496 120.500 -0.057 0.000 2.115 73 R HA -0.013 4.328 4.340 0.003 0.000 0.230 73 R C 2.433 178.587 176.300 -0.242 0.000 1.111 73 R CA 0.804 56.791 56.100 -0.188 0.000 0.976 73 R CB -0.483 29.643 30.300 -0.290 0.000 0.870 73 R HN 0.282 nan 8.270 nan 0.000 0.445 74 c N 0.572 119.155 118.600 -0.028 0.000 2.462 74 c HA -0.098 4.474 4.570 0.003 0.000 0.278 74 c C 2.970 177.188 174.090 0.213 0.000 1.253 74 c CA 1.691 58.111 56.329 0.151 0.000 1.713 74 c CB -0.933 41.906 42.510 0.548 0.000 2.049 74 c HN 0.666 nan 8.230 nan 0.000 0.477 75 T N -1.359 113.366 114.554 0.285 0.000 2.881 75 T HA -0.134 4.218 4.350 0.003 0.000 0.270 75 T C 1.838 176.596 174.700 0.097 0.000 1.068 75 T CA 1.241 63.473 62.100 0.221 0.000 1.131 75 T CB -0.554 68.447 68.868 0.221 0.000 0.871 75 T HN 0.667 nan 8.240 nan 0.000 0.479 76 R N 0.922 121.441 120.500 0.032 0.000 2.280 76 R HA 0.257 4.598 4.340 0.003 0.000 0.195 76 R C 0.730 176.988 176.300 -0.069 0.000 0.935 76 R CA 0.269 56.356 56.100 -0.021 0.000 1.033 76 R CB -0.278 29.995 30.300 -0.046 0.000 0.964 76 R HN 0.548 nan 8.270 nan 0.000 0.489 77 N N 0.809 119.448 118.700 -0.101 0.000 2.708 77 N HA -0.191 4.550 4.740 0.003 0.000 0.251 77 N C -0.990 174.368 175.510 -0.253 0.000 1.123 77 N CA 0.564 53.507 53.050 -0.178 0.000 0.739 77 N CB -0.493 37.931 38.487 -0.106 0.000 1.113 77 N HN 0.182 nan 8.380 nan 0.000 0.561 78 K N 0.515 120.761 120.400 -0.256 0.000 2.378 78 K HA 0.190 4.512 4.320 0.003 0.000 0.288 78 K C 1.238 177.631 176.600 -0.344 0.000 1.057 78 K CA 0.849 56.986 56.287 -0.249 0.000 0.971 78 K CB 0.762 33.148 32.500 -0.190 0.000 0.975 78 K HN 0.384 nan 8.250 nan 0.000 0.475 79 G N 2.622 111.247 108.800 -0.292 0.000 2.176 79 G HA2 -0.261 3.700 3.960 0.003 0.000 0.253 79 G HA3 -0.261 3.700 3.960 0.003 0.000 0.253 79 G C -0.024 174.640 174.900 -0.394 0.000 0.979 79 G CA -0.265 44.653 45.100 -0.304 0.000 0.641 79 G HN 0.479 nan 8.290 nan 0.000 0.530 80 L N 1.027 121.959 121.223 -0.485 0.000 2.307 80 L HA 0.457 4.798 4.340 0.003 0.000 0.284 80 L C -0.991 175.506 176.870 -0.621 0.000 1.023 80 L CA -2.037 52.384 54.840 -0.698 0.000 0.810 80 L CB 1.878 43.422 42.059 -0.859 0.000 1.231 80 L HN -0.073 nan 8.230 nan 0.000 0.423 81 P HA 0.061 nan 4.420 nan 0.000 0.255 81 P C -0.706 176.466 177.300 -0.214 0.000 1.301 81 P CA 0.392 63.286 63.100 -0.344 0.000 0.817 81 P CB -0.083 31.503 31.700 -0.189 0.000 1.259 82 F N -3.963 115.926 119.950 -0.102 0.000 2.789 82 F HA 0.555 5.082 4.527 0.001 0.000 0.319 82 F C -0.634 175.092 175.800 -0.124 0.000 1.168 82 F CA -1.653 56.275 58.000 -0.120 0.000 0.934 82 F CB -0.163 38.741 39.000 -0.160 0.000 1.375 82 F HN -0.529 nan 8.300 nan 0.000 0.480 83 T N 1.672 116.363 114.554 0.228 0.000 2.723 83 T HA 0.210 4.561 4.350 0.003 0.000 0.297 83 T C -0.385 174.408 174.700 0.154 0.000 0.925 83 T CA -0.152 62.008 62.100 0.100 0.000 1.030 83 T CB -0.110 68.743 68.868 -0.025 0.000 0.905 83 T HN 0.854 nan 8.240 nan 0.000 0.502 84 c N 5.725 124.466 118.600 0.235 0.000 2.657 84 c HA 0.200 4.771 4.570 0.003 0.000 0.404 84 c C 1.511 175.717 174.090 0.194 0.000 1.369 84 c CA -0.174 56.351 56.329 0.327 0.000 1.665 84 c CB -1.170 41.556 42.510 0.360 0.000 2.453 84 c HN 0.927 nan 8.230 nan 0.000 0.599 85 K N 3.633 124.087 120.400 0.091 0.000 2.354 85 K HA 0.394 4.716 4.320 0.003 0.000 0.194 85 K C 0.387 177.192 176.600 0.341 0.000 1.045 85 K CA 0.457 56.741 56.287 -0.005 0.000 1.026 85 K CB 0.463 32.801 32.500 -0.270 0.000 0.866 85 K HN 0.768 nan 8.250 nan 0.000 0.530 86 A N 1.110 124.203 122.820 0.454 0.000 2.586 86 A HA 0.611 4.933 4.320 0.003 0.000 0.291 86 A C -1.851 176.111 177.584 0.631 0.000 1.062 86 A CA -0.918 51.417 52.037 0.496 0.000 0.666 86 A CB 0.784 19.917 19.000 0.221 0.000 1.281 86 A HN 0.169 nan 8.150 nan 0.000 0.421 87 F N -0.933 119.244 119.950 0.378 0.000 2.631 87 F HA 0.816 5.343 4.527 0.001 0.000 0.308 87 F C -1.437 174.503 175.800 0.232 0.000 1.097 87 F CA -1.140 57.042 58.000 0.305 0.000 0.952 87 F CB 1.221 40.291 39.000 0.117 0.000 1.307 87 F HN 0.443 nan 8.300 nan 0.000 0.450 88 V N 2.955 123.097 119.914 0.380 0.000 2.581 88 V HA 0.461 4.583 4.120 0.003 0.000 0.303 88 V C -1.285 175.074 176.094 0.442 0.000 1.041 88 V CA -0.661 61.793 62.300 0.256 0.000 0.907 88 V CB 1.800 33.695 31.823 0.121 0.000 0.994 88 V HN 0.734 nan 8.190 nan 0.000 0.442 89 F N 3.845 123.983 119.950 0.313 0.000 2.426 89 F HA 0.455 4.984 4.527 0.002 0.000 0.348 89 F C 0.080 176.033 175.800 0.254 0.000 1.124 89 F CA -1.073 57.089 58.000 0.270 0.000 1.008 89 F CB 1.169 40.358 39.000 0.315 0.000 1.139 89 F HN 0.535 nan 8.300 nan 0.000 0.452 90 D N 5.998 126.194 120.400 -0.340 0.000 2.374 90 D HA 0.092 4.733 4.640 0.003 0.000 0.240 90 D C 0.713 176.557 176.300 -0.759 0.000 1.229 90 D CA 0.094 53.907 54.000 -0.313 0.000 0.895 90 D CB 0.995 41.696 40.800 -0.166 0.000 1.046 90 D HN 0.676 nan 8.370 nan 0.000 0.498 91 K N 2.321 122.429 120.400 -0.488 0.000 2.209 91 K HA -0.108 4.214 4.320 0.003 0.000 0.204 91 K C 1.725 178.177 176.600 -0.246 0.000 1.048 91 K CA 1.194 57.300 56.287 -0.302 0.000 0.940 91 K CB 0.201 32.685 32.500 -0.026 0.000 0.729 91 K HN 0.379 nan 8.250 nan 0.000 0.451 92 A N 1.302 123.956 122.820 -0.276 0.000 1.878 92 A HA -0.035 4.287 4.320 0.003 0.000 0.213 92 A C 1.932 179.409 177.584 -0.179 0.000 1.192 92 A CA 0.834 52.754 52.037 -0.195 0.000 0.619 92 A CB -0.109 18.768 19.000 -0.204 0.000 0.837 92 A HN 0.126 nan 8.150 nan 0.000 0.446 93 R N -1.031 119.337 120.500 -0.221 0.000 2.246 93 R HA 0.082 4.423 4.340 0.003 0.000 0.199 93 R C -0.254 175.936 176.300 -0.184 0.000 0.984 93 R CA 0.275 56.276 56.100 -0.165 0.000 1.015 93 R CB 0.124 30.344 30.300 -0.134 0.000 0.930 93 R HN 0.193 nan 8.270 nan 0.000 0.475 94 K N 1.533 121.731 120.400 -0.337 0.000 3.239 94 K HA -0.202 4.120 4.320 0.003 0.000 0.270 94 K C -0.764 175.702 176.600 -0.224 0.000 1.049 94 K CA 0.684 56.786 56.287 -0.309 0.000 0.769 94 K CB -1.383 31.110 32.500 -0.011 0.000 1.305 94 K HN 0.447 nan 8.250 nan 0.000 0.469 95 Q N -0.006 119.562 119.800 -0.386 0.000 2.356 95 Q HA 0.373 4.715 4.340 0.003 0.000 0.270 95 Q C -0.745 175.148 176.000 -0.179 0.000 1.058 95 Q CA -0.763 54.926 55.803 -0.191 0.000 0.802 95 Q CB 1.700 30.359 28.738 -0.133 0.000 1.303 95 Q HN 0.376 nan 8.270 nan 0.000 0.444 96 c N 3.784 122.241 118.600 -0.237 0.000 2.401 96 c HA 0.561 5.133 4.570 0.003 0.000 0.365 96 c C -0.238 173.516 174.090 -0.561 0.000 1.250 96 c CA -0.647 55.383 56.329 -0.498 0.000 2.131 96 c CB -0.342 41.402 42.510 -1.277 0.000 2.445 96 c HN 0.662 nan 8.230 nan 0.000 0.550 97 L N 2.934 123.945 121.223 -0.354 0.000 2.377 97 L HA 0.382 4.724 4.340 0.003 0.000 0.270 97 L C -0.731 176.114 176.870 -0.041 0.000 0.991 97 L CA -0.239 54.502 54.840 -0.165 0.000 0.851 97 L CB 0.638 42.749 42.059 0.087 0.000 1.218 97 L HN 0.644 nan 8.230 nan 0.000 0.420 98 W N 3.104 124.476 121.300 0.120 0.000 2.361 98 W HA 0.445 5.109 4.660 0.008 0.000 0.309 98 W C -0.537 176.044 176.519 0.103 0.000 1.122 98 W CA -0.575 56.925 57.345 0.259 0.000 1.208 98 W CB 1.290 30.885 29.460 0.225 0.000 1.246 98 W HN 0.263 nan 8.180 nan 0.000 0.490 99 F N 4.025 124.210 119.950 0.392 0.000 2.480 99 F HA 0.288 4.815 4.527 0.001 0.000 0.329 99 F C -1.099 174.577 175.800 -0.207 0.000 1.091 99 F CA -2.233 55.803 58.000 0.059 0.000 0.972 99 F CB 1.781 40.820 39.000 0.065 0.000 1.150 99 F HN 0.094 nan 8.300 nan 0.000 0.467 100 P HA 0.066 nan 4.420 nan 0.000 0.249 100 P C -0.581 176.129 177.300 -0.984 0.000 1.229 100 P CA 0.833 63.275 63.100 -1.097 0.000 0.788 100 P CB 0.254 30.894 31.700 -1.768 0.000 1.072 101 F N 0.212 120.124 119.950 -0.063 0.000 2.643 101 F HA 0.329 4.858 4.527 0.004 0.000 0.314 101 F C 0.602 176.397 175.800 -0.009 0.000 1.096 101 F CA -1.139 56.834 58.000 -0.046 0.000 0.953 101 F CB 1.039 40.014 39.000 -0.042 0.000 1.345 101 F HN -0.230 nan 8.300 nan 0.000 0.468 102 N N -1.235 117.575 118.700 0.183 0.000 2.725 102 N HA 0.291 5.032 4.740 0.003 0.000 0.312 102 N C 0.542 176.062 175.510 0.017 0.000 1.295 102 N CA -0.192 52.899 53.050 0.068 0.000 0.914 102 N CB 0.151 38.692 38.487 0.090 0.000 1.177 102 N HN 0.489 nan 8.380 nan 0.000 0.601 103 S N -1.143 114.538 115.700 -0.032 0.000 2.474 103 S HA -0.113 4.359 4.470 0.003 0.000 0.235 103 S C 1.479 176.063 174.600 -0.028 0.000 0.997 103 S CA 0.672 58.842 58.200 -0.051 0.000 0.949 103 S CB -0.730 62.431 63.200 -0.064 0.000 0.766 103 S HN 0.539 nan 8.310 nan 0.000 0.517 104 M N 2.393 121.993 119.600 -0.001 0.000 2.476 104 M HA 0.041 4.523 4.480 0.003 0.000 0.262 104 M C 0.972 177.258 176.300 -0.024 0.000 1.079 104 M CA 0.405 55.704 55.300 -0.002 0.000 1.104 104 M CB -0.517 32.098 32.600 0.025 0.000 1.409 104 M HN 0.493 nan 8.290 nan 0.000 0.467 105 S N -0.785 114.890 115.700 -0.042 0.000 2.632 105 S HA 0.266 4.737 4.470 0.003 0.000 0.271 105 S C 0.925 175.438 174.600 -0.146 0.000 1.260 105 S CA -0.840 57.283 58.200 -0.128 0.000 1.010 105 S CB 1.631 64.682 63.200 -0.248 0.000 0.965 105 S HN 0.127 nan 8.310 nan 0.000 0.534 106 S N 1.509 117.103 115.700 -0.178 0.000 2.481 106 S HA 0.055 4.527 4.470 0.003 0.000 0.231 106 S C 1.926 176.438 174.600 -0.146 0.000 0.996 106 S CA 0.789 58.906 58.200 -0.138 0.000 0.942 106 S CB -0.718 62.407 63.200 -0.124 0.000 0.768 106 S HN 0.959 nan 8.310 nan 0.000 0.520 107 G N 1.223 109.886 108.800 -0.229 0.000 2.534 107 G HA2 0.195 4.157 3.960 0.003 0.000 0.217 107 G HA3 0.195 4.157 3.960 0.003 0.000 0.217 107 G C 0.477 175.344 174.900 -0.054 0.000 1.128 107 G CA 0.993 45.991 45.100 -0.169 0.000 0.784 107 G HN 0.521 nan 8.290 nan 0.000 0.542 108 V N -3.407 116.476 119.914 -0.052 0.000 3.206 108 V HA 0.888 5.010 4.120 0.003 0.000 0.305 108 V C -1.169 174.889 176.094 -0.059 0.000 1.257 108 V CA -1.246 61.040 62.300 -0.024 0.000 1.057 108 V CB 2.073 33.897 31.823 0.003 0.000 1.075 108 V HN 0.422 nan 8.190 nan 0.000 0.443 109 K N 0.210 120.567 120.400 -0.072 0.000 2.575 109 K HA 0.593 4.915 4.320 0.003 0.000 0.279 109 K C -1.313 175.231 176.600 -0.095 0.000 0.969 109 K CA -1.118 55.124 56.287 -0.074 0.000 0.868 109 K CB 2.364 34.835 32.500 -0.048 0.000 1.457 109 K HN 0.692 nan 8.250 nan 0.000 0.426 110 K N 0.776 121.125 120.400 -0.086 0.000 2.319 110 K HA 0.119 4.440 4.320 0.003 0.000 0.265 110 K C -0.613 175.956 176.600 -0.052 0.000 1.000 110 K CA -0.104 56.129 56.287 -0.089 0.000 0.943 110 K CB 0.624 33.083 32.500 -0.069 0.000 0.950 110 K HN 0.621 nan 8.250 nan 0.000 0.485 111 E N 1.755 121.924 120.200 -0.050 0.000 2.335 111 E HA 0.170 4.521 4.350 0.003 0.000 0.280 111 E C -1.769 174.859 176.600 0.047 0.000 0.918 111 E CA -0.706 55.700 56.400 0.011 0.000 0.765 111 E CB 0.691 30.385 29.700 -0.010 0.000 1.218 111 E HN 0.358 nan 8.360 nan 0.000 0.425 112 F N 3.196 123.139 119.950 -0.013 0.000 2.506 112 F HA 0.648 5.177 4.527 0.003 0.000 0.351 112 F C 0.373 176.212 175.800 0.066 0.000 1.136 112 F CA 1.033 59.030 58.000 -0.005 0.000 1.298 112 F CB 0.933 39.912 39.000 -0.035 0.000 1.145 112 F HN 0.448 nan 8.300 nan 0.000 0.593 113 G N 4.079 112.319 108.800 -0.933 0.000 2.635 113 G HA2 0.206 4.168 3.960 0.003 0.000 0.295 113 G HA3 0.206 4.168 3.960 0.003 0.000 0.295 113 G C -0.668 173.809 174.900 -0.704 0.000 1.359 113 G CA -0.596 44.261 45.100 -0.405 0.000 1.232 113 G HN 0.819 nan 8.290 nan 0.000 0.597 114 H N 0.845 119.614 119.070 -0.502 0.000 2.387 114 H HA -0.116 4.442 4.556 0.003 0.000 0.299 114 H C 2.413 177.566 175.328 -0.292 0.000 1.099 114 H CA 2.064 57.925 56.048 -0.311 0.000 1.315 114 H CB 0.597 30.319 29.762 -0.066 0.000 1.380 114 H HN 0.596 nan 8.280 nan 0.000 0.513 115 E N 0.560 120.577 120.200 -0.306 0.000 2.476 115 E HA -0.025 4.326 4.350 0.003 0.000 0.191 115 E C -0.690 175.591 176.600 -0.532 0.000 1.064 115 E CA 0.076 56.208 56.400 -0.446 0.000 0.866 115 E CB 0.014 29.364 29.700 -0.584 0.000 0.952 115 E HN 0.266 nan 8.360 nan 0.000 0.492 116 F N 1.028 120.897 119.950 -0.135 0.000 2.522 116 F HA 0.480 5.008 4.527 0.003 0.000 0.324 116 F C 0.049 175.780 175.800 -0.115 0.000 1.077 116 F CA -1.167 56.766 58.000 -0.112 0.000 0.944 116 F CB 1.510 40.433 39.000 -0.128 0.000 1.175 116 F HN -0.262 nan 8.300 nan 0.000 0.468 117 D N 1.979 122.486 120.400 0.179 0.000 2.787 117 D HA 0.379 5.021 4.640 0.003 0.000 0.246 117 D C -1.451 174.782 176.300 -0.111 0.000 1.150 117 D CA -0.358 53.626 54.000 -0.027 0.000 0.864 117 D CB 2.675 43.483 40.800 0.014 0.000 1.481 117 D HN 0.322 nan 8.370 nan 0.000 0.509 118 L N 2.960 124.001 121.223 -0.303 0.000 2.295 118 L HA 0.482 4.823 4.340 0.003 0.000 0.285 118 L C -1.696 174.866 176.870 -0.514 0.000 1.035 118 L CA -0.367 54.288 54.840 -0.308 0.000 0.806 118 L CB 0.694 42.607 42.059 -0.243 0.000 1.214 118 L HN 0.256 nan 8.230 nan 0.000 0.426 119 Y N 3.297 123.318 120.300 -0.464 0.000 2.338 119 Y HA 0.485 5.036 4.550 0.003 0.000 0.328 119 Y C -0.323 175.528 175.900 -0.082 0.000 0.965 119 Y CA -0.584 57.243 58.100 -0.455 0.000 1.208 119 Y CB 1.460 39.156 38.460 -1.273 0.000 1.132 119 Y HN 0.556 nan 8.280 nan 0.000 0.469 120 E N 2.427 122.785 120.200 0.264 0.000 2.158 120 E HA 0.155 4.507 4.350 0.003 0.000 0.271 120 E C -0.735 176.052 176.600 0.312 0.000 0.911 120 E CA -0.963 55.616 56.400 0.298 0.000 0.767 120 E CB 1.291 31.067 29.700 0.127 0.000 1.120 120 E HN 0.455 nan 8.360 nan 0.000 0.405 121 N N 2.701 121.522 118.700 0.201 0.000 2.483 121 N HA -0.048 4.694 4.740 0.003 0.000 0.264 121 N C 0.447 175.880 175.510 -0.129 0.000 1.197 121 N CA 0.356 53.202 53.050 -0.340 0.000 0.927 121 N CB 0.752 39.001 38.487 -0.396 0.000 1.065 121 N HN 0.445 nan 8.380 nan 0.000 0.461 122 K N 1.977 122.261 120.400 -0.193 0.000 2.281 122 K HA -0.131 4.190 4.320 0.003 0.000 0.203 122 K C 0.537 177.021 176.600 -0.193 0.000 1.046 122 K CA 1.037 57.251 56.287 -0.122 0.000 0.938 122 K CB 0.217 32.662 32.500 -0.091 0.000 0.737 122 K HN 0.525 nan 8.250 nan 0.000 0.458 123 D N 0.007 120.179 120.400 -0.381 0.000 2.218 123 D HA -0.138 4.503 4.640 0.003 0.000 0.204 123 D C 0.756 176.695 176.300 -0.601 0.000 0.976 123 D CA 1.275 54.927 54.000 -0.579 0.000 0.853 123 D CB 0.000 40.246 40.800 -0.923 0.000 0.939 123 D HN 0.410 nan 8.370 nan 0.000 0.481 124 Y N -0.493 119.798 120.300 -0.015 0.000 2.636 124 Y HA 0.270 4.819 4.550 -0.003 0.000 0.260 124 Y C 0.456 176.366 175.900 0.017 0.000 1.177 124 Y CA -0.614 57.495 58.100 0.014 0.000 1.209 124 Y CB 0.747 39.230 38.460 0.039 0.000 1.166 124 Y HN -0.215 nan 8.280 nan 0.000 0.531 125 I N 1.449 122.060 120.570 0.070 0.000 2.460 125 I HA 0.371 4.543 4.170 0.003 0.000 0.298 125 I C 0.295 176.427 176.117 0.025 0.000 0.989 125 I CA -0.861 60.472 61.300 0.054 0.000 1.173 125 I CB 1.175 39.197 38.000 0.037 0.000 1.338 125 I HN 0.263 nan 8.210 nan 0.000 0.456 126 R N 0.000 120.517 120.500 0.028 0.000 2.786 126 R HA 0.000 4.342 4.340 0.003 0.000 0.208 126 R CA 0.000 56.110 56.100 0.016 0.000 0.921 126 R CB 0.000 30.304 30.300 0.007 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535