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 1iet_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 2 K N 0.145 120.522 120.400 -0.038 0.000 2.385 2 K HA 0.696 5.019 4.320 0.003 0.000 0.248 2 K C -1.794 174.770 176.600 -0.060 0.000 0.955 2 K CA -0.646 55.610 56.287 -0.050 0.000 0.816 2 K CB 1.937 34.401 32.500 -0.059 0.000 1.250 2 K HN -0.061 nan 8.250 nan 0.000 0.434 3 D N 1.092 121.447 120.400 -0.075 0.000 2.646 3 D HA 0.323 4.965 4.640 0.003 0.000 0.245 3 D C -1.147 175.055 176.300 -0.162 0.000 1.099 3 D CA -0.557 53.386 54.000 -0.095 0.000 0.849 3 D CB 1.596 42.354 40.800 -0.071 0.000 1.448 3 D HN 0.202 nan 8.370 nan 0.000 0.489 4 V N 3.783 123.564 119.914 -0.223 0.000 2.493 4 V HA 0.060 4.182 4.120 0.003 0.000 0.292 4 V C 0.276 176.006 176.094 -0.608 0.000 1.016 4 V CA 0.458 62.514 62.300 -0.406 0.000 1.097 4 V CB 0.519 32.065 31.823 -0.462 0.000 0.947 4 V HN 0.452 nan 8.190 nan 0.000 0.479 5 K N 5.118 125.154 120.400 -0.606 0.000 2.293 5 K HA 0.430 4.752 4.320 0.003 0.000 0.267 5 K C -1.029 174.812 176.600 -1.265 0.000 1.010 5 K CA -0.406 55.468 56.287 -0.688 0.000 0.875 5 K CB 0.970 33.249 32.500 -0.368 0.000 1.106 5 K HN 0.544 nan 8.250 nan 0.000 0.450 6 Y N 2.173 122.093 120.300 -0.632 0.000 2.346 6 Y HA 0.167 4.718 4.550 0.003 0.000 0.330 6 Y C -0.197 175.277 175.900 -0.710 0.000 1.178 6 Y CA -0.138 57.613 58.100 -0.581 0.000 1.331 6 Y CB 0.439 38.826 38.460 -0.122 0.000 1.253 6 Y HN 0.376 nan 8.280 nan 0.000 0.529 7 Y N -0.191 120.203 120.300 0.156 0.000 2.409 7 Y HA 0.385 4.936 4.550 0.003 0.000 0.343 7 Y C 0.413 176.383 175.900 0.117 0.000 0.973 7 Y CA -1.821 56.339 58.100 0.099 0.000 1.064 7 Y CB 1.079 39.571 38.460 0.053 0.000 1.207 7 Y HN 0.639 nan 8.280 nan 0.000 0.452 8 T N -0.496 114.166 114.554 0.180 0.000 2.791 8 T HA 0.104 4.456 4.350 0.003 0.000 0.323 8 T C 1.166 175.950 174.700 0.141 0.000 1.082 8 T CA -0.429 61.722 62.100 0.085 0.000 1.084 8 T CB 0.570 69.441 68.868 0.005 0.000 0.992 8 T HN 0.703 nan 8.240 nan 0.000 0.547 9 L N 0.121 121.403 121.223 0.098 0.000 2.291 9 L HA -0.008 4.334 4.340 0.003 0.000 0.214 9 L C 2.836 179.742 176.870 0.061 0.000 1.120 9 L CA 1.189 56.081 54.840 0.087 0.000 0.799 9 L CB -0.699 41.398 42.059 0.063 0.000 0.925 9 L HN 0.773 nan 8.230 nan 0.000 0.446 10 E N 0.202 120.433 120.200 0.052 0.000 2.204 10 E HA -0.222 4.130 4.350 0.003 0.000 0.194 10 E C 1.949 178.573 176.600 0.041 0.000 0.989 10 E CA 0.812 57.234 56.400 0.036 0.000 0.824 10 E CB 0.135 29.854 29.700 0.032 0.000 0.756 10 E HN 0.448 nan 8.360 nan 0.000 0.477 11 E N 0.379 120.622 120.200 0.073 0.000 2.122 11 E HA -0.057 4.295 4.350 0.003 0.000 0.190 11 E C 1.797 178.280 176.600 -0.195 0.000 0.977 11 E CA 0.392 56.826 56.400 0.058 0.000 0.820 11 E CB 0.214 30.040 29.700 0.210 0.000 0.770 11 E HN 0.196 nan 8.360 nan 0.000 0.462 12 I N 0.546 121.092 120.570 -0.040 0.000 2.546 12 I HA -0.191 3.981 4.170 0.003 0.000 0.255 12 I C 2.104 178.095 176.117 -0.209 0.000 1.163 12 I CA 0.861 62.071 61.300 -0.150 0.000 1.457 12 I CB -0.029 38.075 38.000 0.174 0.000 1.092 12 I HN 0.102 nan 8.210 nan 0.000 0.434 13 Q N 0.451 120.195 119.800 -0.093 0.000 2.339 13 Q HA -0.088 4.254 4.340 0.003 0.000 0.205 13 Q C 2.098 178.063 176.000 -0.058 0.000 0.925 13 Q CA 0.513 56.279 55.803 -0.062 0.000 0.898 13 Q CB 0.145 28.871 28.738 -0.020 0.000 1.013 13 Q HN 0.274 nan 8.270 nan 0.000 0.504 14 K N 0.401 120.783 120.400 -0.030 0.000 2.209 14 K HA -0.112 4.210 4.320 0.003 0.000 0.204 14 K C 0.127 176.714 176.600 -0.021 0.000 1.048 14 K CA 0.834 57.125 56.287 0.006 0.000 0.940 14 K CB 0.099 32.636 32.500 0.063 0.000 0.729 14 K HN 0.293 nan 8.250 nan 0.000 0.451 15 H N 0.607 119.463 119.070 -0.357 0.000 3.045 15 H HA 0.057 4.615 4.556 0.003 0.000 0.254 15 H C -0.432 174.727 175.328 -0.282 0.000 1.747 15 H CA 0.010 55.811 56.048 -0.411 0.000 1.444 15 H CB 0.365 29.634 29.762 -0.821 0.000 1.778 15 H HN 0.001 nan 8.280 nan 0.000 0.544 16 K N 2.035 122.375 120.400 -0.100 0.000 3.239 16 K HA 0.040 4.362 4.320 0.003 0.000 0.204 16 K C 0.038 176.599 176.600 -0.065 0.000 1.126 16 K CA -0.111 56.133 56.287 -0.071 0.000 0.948 16 K CB 0.467 32.936 32.500 -0.053 0.000 0.818 16 K HN 0.320 nan 8.250 nan 0.000 0.480 17 D N -0.627 119.727 120.400 -0.078 0.000 2.113 17 D HA -0.004 4.638 4.640 0.003 0.000 0.206 17 D C 1.076 177.355 176.300 -0.037 0.000 0.979 17 D CA 1.447 55.410 54.000 -0.062 0.000 0.862 17 D CB 0.498 41.252 40.800 -0.076 0.000 1.013 17 D HN 0.189 nan 8.370 nan 0.000 0.455 18 S N -2.744 112.939 115.700 -0.027 0.000 1.687 18 S HA 0.025 4.497 4.470 0.003 0.000 0.152 18 S C 0.815 175.419 174.600 0.007 0.000 0.619 18 S CA 0.406 58.601 58.200 -0.008 0.000 1.520 18 S CB -0.609 62.587 63.200 -0.008 0.000 0.855 18 S HN 0.112 nan 8.310 nan 0.000 0.296 19 K N 0.684 121.089 120.400 0.009 0.000 2.378 19 K HA 0.436 4.758 4.320 0.003 0.000 0.222 19 K C -0.143 176.489 176.600 0.053 0.000 1.178 19 K CA 0.463 56.770 56.287 0.034 0.000 0.827 19 K CB 0.425 32.944 32.500 0.031 0.000 1.412 19 K HN 0.175 nan 8.250 nan 0.000 0.443 20 S N 1.600 117.326 115.700 0.043 0.000 2.671 20 S HA 0.055 4.527 4.470 0.003 0.000 0.331 20 S C -0.374 174.254 174.600 0.047 0.000 1.182 20 S CA 0.256 58.505 58.200 0.082 0.000 1.276 20 S CB 0.047 63.282 63.200 0.057 0.000 1.360 20 S HN 0.404 nan 8.310 nan 0.000 0.563 21 T N 2.857 117.463 114.554 0.086 0.000 2.762 21 T HA 0.655 5.007 4.350 0.003 0.000 0.301 21 T C -1.814 172.971 174.700 0.141 0.000 1.299 21 T CA -0.651 61.400 62.100 -0.082 0.000 1.005 21 T CB 0.619 69.458 68.868 -0.050 0.000 1.377 21 T HN 0.491 nan 8.240 nan 0.000 0.504 22 W N 0.607 121.928 121.300 0.036 0.000 2.894 22 W HA 0.824 5.486 4.660 0.003 0.000 0.345 22 W C -1.124 175.412 176.519 0.028 0.000 1.152 22 W CA -0.969 56.389 57.345 0.021 0.000 1.089 22 W CB 0.500 29.920 29.460 -0.066 0.000 1.454 22 W HN 0.483 nan 8.180 nan 0.000 0.589 23 V N 2.016 122.101 119.914 0.284 0.000 2.808 23 V HA 0.323 4.445 4.120 0.003 0.000 0.308 23 V C -0.265 175.833 176.094 0.006 0.000 1.099 23 V CA -0.941 61.393 62.300 0.057 0.000 0.920 23 V CB 1.961 33.739 31.823 -0.075 0.000 1.014 23 V HN 0.302 nan 8.190 nan 0.000 0.425 24 I N 4.677 125.217 120.570 -0.049 0.000 2.720 24 I HA 0.343 4.515 4.170 0.003 0.000 0.287 24 I C -0.206 175.793 176.117 -0.198 0.000 1.090 24 I CA 0.002 61.293 61.300 -0.014 0.000 1.384 24 I CB 0.697 38.693 38.000 -0.006 0.000 1.420 24 I HN 0.272 nan 8.210 nan 0.000 0.575 25 L N 6.455 127.645 121.223 -0.055 0.000 2.534 25 L HA 0.281 4.623 4.340 0.003 0.000 0.259 25 L C -0.797 176.193 176.870 0.201 0.000 1.108 25 L CA -0.176 54.591 54.840 -0.122 0.000 0.905 25 L CB -0.442 41.285 42.059 -0.553 0.000 1.138 25 L HN 0.724 nan 8.230 nan 0.000 0.475 26 H N 4.499 123.568 119.070 -0.002 0.000 2.794 26 H HA -0.175 4.384 4.556 0.004 0.000 0.334 26 H C 0.274 175.709 175.328 0.177 0.000 1.154 26 H CA 1.228 57.318 56.048 0.071 0.000 1.129 26 H CB -0.725 29.070 29.762 0.055 0.000 1.600 26 H HN 0.849 nan 8.280 nan 0.000 0.410 27 H N 0.117 119.238 119.070 0.085 0.000 2.841 27 H HA -0.146 4.412 4.556 0.003 0.000 0.334 27 H C -0.657 174.750 175.328 0.131 0.000 1.119 27 H CA 1.816 57.921 56.048 0.095 0.000 1.109 27 H CB -0.543 29.267 29.762 0.081 0.000 1.614 27 H HN 0.716 nan 8.280 nan 0.000 0.397 28 K N 0.643 121.042 120.400 -0.002 0.000 2.870 28 K HA 0.391 4.713 4.320 0.003 0.000 0.290 28 K C -1.303 175.369 176.600 0.119 0.000 1.070 28 K CA -0.296 56.018 56.287 0.045 0.000 0.843 28 K CB 1.824 34.439 32.500 0.192 0.000 1.475 28 K HN 0.038 nan 8.250 nan 0.000 0.359 29 V N 1.977 121.915 119.914 0.040 0.000 2.555 29 V HA 0.479 4.601 4.120 0.003 0.000 0.302 29 V C -1.409 174.660 176.094 -0.041 0.000 1.038 29 V CA -0.699 61.664 62.300 0.105 0.000 0.887 29 V CB 1.297 33.180 31.823 0.101 0.000 0.991 29 V HN 0.605 nan 8.190 nan 0.000 0.434 30 Y N 1.980 122.273 120.300 -0.011 0.000 2.575 30 Y HA 0.305 4.857 4.550 0.003 0.000 0.326 30 Y C 0.484 176.413 175.900 0.047 0.000 0.979 30 Y CA -0.984 57.122 58.100 0.010 0.000 1.286 30 Y CB 1.064 39.535 38.460 0.019 0.000 1.093 30 Y HN 0.660 nan 8.280 nan 0.000 0.501 31 D N 4.917 125.294 120.400 -0.038 0.000 2.398 31 D HA 0.071 4.713 4.640 0.003 0.000 0.250 31 D C -0.180 176.268 176.300 0.247 0.000 1.287 31 D CA 0.319 54.317 54.000 -0.003 0.000 0.992 31 D CB 0.422 41.032 40.800 -0.316 0.000 1.071 31 D HN 0.604 nan 8.370 nan 0.000 0.514 32 L N 3.454 124.866 121.223 0.314 0.000 3.034 32 L HA 0.108 4.450 4.340 0.003 0.000 0.245 32 L C 2.306 179.308 176.870 0.220 0.000 1.295 32 L CA -0.298 54.677 54.840 0.226 0.000 1.068 32 L CB 0.259 42.390 42.059 0.122 0.000 1.426 32 L HN 0.258 nan 8.230 nan 0.000 0.531 33 T N -3.715 110.990 114.554 0.252 0.000 2.833 33 T HA -0.160 4.192 4.350 0.003 0.000 0.269 33 T C 1.728 176.521 174.700 0.154 0.000 1.054 33 T CA 1.120 63.341 62.100 0.202 0.000 1.135 33 T CB -0.009 68.991 68.868 0.220 0.000 0.869 33 T HN 0.320 nan 8.240 nan 0.000 0.466 34 K N -0.706 119.791 120.400 0.162 0.000 2.314 34 K HA 0.255 4.577 4.320 0.003 0.000 0.198 34 K C 1.653 178.281 176.600 0.047 0.000 1.045 34 K CA 0.166 56.526 56.287 0.121 0.000 0.988 34 K CB -0.187 32.425 32.500 0.187 0.000 0.783 34 K HN 0.321 nan 8.250 nan 0.000 0.484 35 F N 1.978 121.811 119.950 -0.194 0.000 2.269 35 F HA -0.143 4.386 4.527 0.002 0.000 0.301 35 F C 1.482 177.226 175.800 -0.094 0.000 1.082 35 F CA 1.137 58.946 58.000 -0.318 0.000 1.360 35 F CB -0.034 38.668 39.000 -0.497 0.000 1.041 35 F HN -0.088 nan 8.300 nan 0.000 0.512 36 L N -0.470 120.868 121.223 0.192 0.000 2.131 36 L HA -0.186 4.156 4.340 0.003 0.000 0.210 36 L C 1.666 178.549 176.870 0.022 0.000 1.092 36 L CA 1.651 56.572 54.840 0.136 0.000 0.759 36 L CB -0.510 41.610 42.059 0.102 0.000 0.903 36 L HN 0.126 nan 8.230 nan 0.000 0.435 37 E N -0.888 119.296 120.200 -0.025 0.000 2.685 37 E HA 0.000 4.352 4.350 0.003 0.000 0.208 37 E C 0.779 177.292 176.600 -0.145 0.000 0.996 37 E CA -0.058 56.303 56.400 -0.064 0.000 1.054 37 E CB 0.610 30.294 29.700 -0.028 0.000 1.075 37 E HN 0.195 nan 8.360 nan 0.000 0.460 38 E N -0.865 119.175 120.200 -0.266 0.000 2.364 38 E HA 0.110 4.462 4.350 0.003 0.000 0.203 38 E C -0.643 175.445 176.600 -0.852 0.000 0.888 38 E CA 0.646 56.767 56.400 -0.465 0.000 0.989 38 E CB 0.598 30.067 29.700 -0.385 0.000 0.985 38 E HN 0.162 nan 8.360 nan 0.000 0.499 39 H N -0.070 118.748 119.070 -0.420 0.000 2.761 39 H HA 0.279 4.837 4.556 0.004 0.000 0.263 39 H C -2.369 172.858 175.328 -0.169 0.000 1.292 39 H CA -1.836 54.036 56.048 -0.293 0.000 1.540 39 H CB 0.957 30.481 29.762 -0.397 0.000 1.569 39 H HN -0.040 nan 8.280 nan 0.000 0.510 40 P HA 0.287 nan 4.420 nan 0.000 0.274 40 P C 0.676 177.984 177.300 0.013 0.000 1.470 40 P CA 0.060 63.152 63.100 -0.012 0.000 1.001 40 P CB 1.099 32.779 31.700 -0.033 0.000 1.332 41 G N 1.938 110.759 108.800 0.035 0.000 4.062 41 G HA2 0.136 4.098 3.960 0.003 0.000 0.171 41 G HA3 0.136 4.098 3.960 0.003 0.000 0.171 41 G C 0.242 175.167 174.900 0.040 0.000 0.858 41 G CA 0.121 45.242 45.100 0.034 0.000 0.924 41 G HN 0.687 nan 8.290 nan 0.000 0.359 42 G N 0.355 109.193 108.800 0.063 0.000 2.322 42 G HA2 0.516 4.478 3.960 0.003 0.000 0.309 42 G HA3 0.516 4.478 3.960 0.003 0.000 0.309 42 G C 0.199 175.117 174.900 0.031 0.000 1.121 42 G CA 0.146 45.275 45.100 0.048 0.000 0.886 42 G HN 0.119 nan 8.290 nan 0.000 0.447 43 E N 1.334 121.533 120.200 -0.002 0.000 2.276 43 E HA -0.083 4.269 4.350 0.003 0.000 0.193 43 E C 2.062 178.620 176.600 -0.069 0.000 0.983 43 E CA 0.602 56.990 56.400 -0.019 0.000 0.861 43 E CB 0.280 29.972 29.700 -0.014 0.000 0.817 43 E HN 0.854 nan 8.360 nan 0.000 0.485 44 E N 0.820 120.964 120.200 -0.093 0.000 2.333 44 E HA -0.104 4.248 4.350 0.003 0.000 0.198 44 E C 0.954 177.332 176.600 -0.370 0.000 1.007 44 E CA 0.683 56.983 56.400 -0.166 0.000 0.845 44 E CB -0.589 29.032 29.700 -0.132 0.000 0.766 44 E HN 0.053 nan 8.360 nan 0.000 0.507 45 V N 0.361 120.063 119.914 -0.353 0.000 2.458 45 V HA 0.015 4.137 4.120 0.003 0.000 0.287 45 V C 0.428 176.155 176.094 -0.611 0.000 1.009 45 V CA -0.328 61.587 62.300 -0.643 0.000 1.091 45 V CB 0.059 31.766 31.823 -0.195 0.000 0.960 45 V HN 0.310 nan 8.190 nan 0.000 0.476 46 L N 2.018 122.627 121.223 -1.022 0.000 3.717 46 L HA -0.195 4.147 4.340 0.003 0.000 0.414 46 L C 1.358 178.184 176.870 -0.073 0.000 1.228 46 L CA 1.990 56.713 54.840 -0.194 0.000 0.918 46 L CB -1.593 40.437 42.059 -0.048 0.000 1.865 46 L HN 1.002 nan 8.230 nan 0.000 0.922 47 R N -0.930 119.488 120.500 -0.137 0.000 3.350 47 R HA 0.229 4.571 4.340 0.003 0.000 0.148 47 R C 0.213 176.514 176.300 0.002 0.000 0.732 47 R CA -0.275 55.800 56.100 -0.042 0.000 1.152 47 R CB 0.339 30.598 30.300 -0.068 0.000 1.613 47 R HN 0.351 nan 8.270 nan 0.000 0.529 48 E N 2.407 122.590 120.200 -0.028 0.000 2.168 48 E HA -0.090 4.262 4.350 0.003 0.000 0.254 48 E C -0.604 176.067 176.600 0.118 0.000 1.228 48 E CA 0.685 57.105 56.400 0.034 0.000 0.956 48 E CB 0.634 30.343 29.700 0.014 0.000 1.031 48 E HN 0.219 nan 8.360 nan 0.000 0.441 49 Q N 1.724 121.573 119.800 0.082 0.000 2.171 49 Q HA 0.102 4.444 4.340 0.003 0.000 0.230 49 Q C 0.082 176.107 176.000 0.041 0.000 0.748 49 Q CA 0.028 55.877 55.803 0.077 0.000 1.003 49 Q CB 0.251 29.052 28.738 0.104 0.000 1.351 49 Q HN 0.539 nan 8.270 nan 0.000 0.368 50 A N -0.725 122.114 122.820 0.031 0.000 1.975 50 A HA 0.225 4.547 4.320 0.003 0.000 0.215 50 A C 1.587 179.180 177.584 0.015 0.000 1.170 50 A CA 1.425 53.474 52.037 0.020 0.000 0.656 50 A CB -0.235 18.774 19.000 0.015 0.000 0.821 50 A HN 0.534 nan 8.150 nan 0.000 0.449 51 G N -0.546 108.264 108.800 0.016 0.000 2.705 51 G HA2 0.266 4.228 3.960 0.003 0.000 0.214 51 G HA3 0.266 4.228 3.960 0.003 0.000 0.214 51 G C 1.189 176.093 174.900 0.006 0.000 1.321 51 G CA 1.219 46.326 45.100 0.011 0.000 0.826 51 G HN 1.719 nan 8.290 nan 0.000 0.595 52 G N -0.651 108.151 108.800 0.004 0.000 2.186 52 G HA2 -0.130 3.832 3.960 0.003 0.000 0.130 52 G HA3 -0.130 3.832 3.960 0.003 0.000 0.130 52 G C 0.321 175.213 174.900 -0.013 0.000 1.031 52 G CA 0.906 46.003 45.100 -0.005 0.000 0.697 52 G HN 0.662 nan 8.290 nan 0.000 0.494 53 D N -0.380 120.013 120.400 -0.012 0.000 2.514 53 D HA 0.582 5.224 4.640 0.003 0.000 0.249 53 D C 0.950 177.228 176.300 -0.036 0.000 1.036 53 D CA 1.493 55.482 54.000 -0.018 0.000 0.911 53 D CB 0.494 41.290 40.800 -0.006 0.000 1.145 53 D HN 1.276 nan 8.370 nan 0.000 0.495 54 A N 0.020 122.822 122.820 -0.030 0.000 2.549 54 A HA 0.385 4.707 4.320 0.003 0.000 0.306 54 A C -0.633 176.953 177.584 0.002 0.000 1.053 54 A CA -0.567 51.438 52.037 -0.054 0.000 0.892 54 A CB 0.247 19.230 19.000 -0.027 0.000 1.329 54 A HN 0.079 nan 8.150 nan 0.000 0.388 55 T N 0.091 114.635 114.554 -0.016 0.000 3.162 55 T HA 0.293 4.645 4.350 0.003 0.000 0.264 55 T C 0.498 175.269 174.700 0.117 0.000 0.959 55 T CA 0.584 62.697 62.100 0.022 0.000 1.118 55 T CB 0.466 69.257 68.868 -0.129 0.000 0.979 55 T HN 0.746 nan 8.240 nan 0.000 0.679 56 E N 2.365 122.635 120.200 0.117 0.000 2.364 56 E HA 0.065 4.417 4.350 0.003 0.000 0.203 56 E C 0.599 177.253 176.600 0.090 0.000 0.888 56 E CA -0.062 56.404 56.400 0.109 0.000 0.989 56 E CB 0.344 30.101 29.700 0.095 0.000 0.985 56 E HN 0.519 nan 8.360 nan 0.000 0.499 57 N N 0.348 119.105 118.700 0.095 0.000 2.378 57 N HA 0.090 4.832 4.740 0.003 0.000 0.243 57 N C 0.022 175.590 175.510 0.096 0.000 1.137 57 N CA -0.154 52.939 53.050 0.072 0.000 0.862 57 N CB 0.072 38.587 38.487 0.046 0.000 1.116 57 N HN 0.095 nan 8.380 nan 0.000 0.499 58 F N 1.097 121.012 119.950 -0.059 0.000 2.259 58 F HA 0.163 4.691 4.527 0.002 0.000 0.298 58 F C 0.818 176.556 175.800 -0.102 0.000 1.088 58 F CA 0.943 58.882 58.000 -0.102 0.000 1.358 58 F CB 0.445 39.351 39.000 -0.157 0.000 1.040 58 F HN 0.022 nan 8.300 nan 0.000 0.505 59 E N -1.101 119.087 120.200 -0.019 0.000 2.381 59 E HA 0.095 4.447 4.350 0.003 0.000 0.286 59 E C -1.001 175.592 176.600 -0.011 0.000 0.960 59 E CA -0.139 56.217 56.400 -0.074 0.000 0.793 59 E CB 1.582 31.236 29.700 -0.078 0.000 1.225 59 E HN 0.041 nan 8.360 nan 0.000 0.420 60 D N 1.708 122.103 120.400 -0.009 0.000 3.239 60 D HA 0.258 4.900 4.640 0.003 0.000 0.265 60 D C -0.604 175.708 176.300 0.020 0.000 1.442 60 D CA 0.391 54.396 54.000 0.008 0.000 1.178 60 D CB 1.080 41.884 40.800 0.007 0.000 1.198 60 D HN 0.103 nan 8.370 nan 0.000 0.366 61 V N -1.580 118.349 119.914 0.025 0.000 3.182 61 V HA 0.665 4.787 4.120 0.003 0.000 0.308 61 V C -0.851 175.278 176.094 0.058 0.000 1.240 61 V CA 0.040 62.366 62.300 0.043 0.000 1.063 61 V CB 1.769 33.613 31.823 0.034 0.000 1.076 61 V HN 0.623 nan 8.190 nan 0.000 0.446 62 G N 2.145 110.992 108.800 0.079 0.000 2.338 62 G HA2 0.025 3.987 3.960 0.003 0.000 0.115 62 G HA3 0.025 3.987 3.960 0.003 0.000 0.115 62 G C -0.497 174.493 174.900 0.151 0.000 1.053 62 G CA 0.123 45.275 45.100 0.086 0.000 0.733 62 G HN 1.380 nan 8.290 nan 0.000 0.482 63 H N -0.504 118.579 119.070 0.023 0.000 3.179 63 H HA 0.496 5.054 4.556 0.002 0.000 0.331 63 H C 0.787 176.135 175.328 0.033 0.000 1.013 63 H CA 0.722 56.785 56.048 0.024 0.000 1.430 63 H CB 1.525 31.281 29.762 -0.010 0.000 1.895 63 H HN 0.427 nan 8.280 nan 0.000 0.468 64 S N 2.525 118.094 115.700 -0.218 0.000 4.159 64 S HA -0.346 4.126 4.470 0.003 0.000 0.536 64 S C 1.453 176.047 174.600 -0.010 0.000 1.861 64 S CA 3.792 61.941 58.200 -0.086 0.000 4.246 64 S CB -1.235 61.976 63.200 0.020 0.000 0.268 64 S HN 0.974 nan 8.310 nan 0.000 0.454 65 T N -4.038 110.536 114.554 0.033 0.000 3.689 65 T HA 0.327 4.679 4.350 0.003 0.000 0.293 65 T C -0.345 174.381 174.700 0.042 0.000 0.955 65 T CA 0.537 62.654 62.100 0.029 0.000 1.130 65 T CB 0.382 69.263 68.868 0.021 0.000 1.138 65 T HN 0.320 nan 8.240 nan 0.000 0.477 66 D N 1.931 122.363 120.400 0.053 0.000 2.908 66 D HA 0.532 5.174 4.640 0.003 0.000 0.361 66 D C -0.096 176.241 176.300 0.062 0.000 1.416 66 D CA -0.205 53.825 54.000 0.049 0.000 0.796 66 D CB 1.107 41.928 40.800 0.035 0.000 1.185 66 D HN 0.704 nan 8.370 nan 0.000 0.451 67 A N 0.733 123.609 122.820 0.094 0.000 2.524 67 A HA 0.081 4.404 4.320 0.003 0.000 0.250 67 A C 1.568 179.183 177.584 0.051 0.000 1.078 67 A CA 0.102 52.196 52.037 0.095 0.000 0.761 67 A CB 0.585 19.683 19.000 0.162 0.000 1.012 67 A HN 0.190 nan 8.150 nan 0.000 0.500 68 R N 0.527 121.047 120.500 0.033 0.000 2.070 68 R HA -0.056 4.286 4.340 0.003 0.000 0.233 68 R C -0.133 176.175 176.300 0.014 0.000 1.137 68 R CA 1.711 57.823 56.100 0.021 0.000 0.945 68 R CB 0.097 30.407 30.300 0.015 0.000 0.845 68 R HN 0.841 nan 8.270 nan 0.000 0.430 69 E N -1.229 118.975 120.200 0.006 0.000 2.522 69 E HA 0.081 4.433 4.350 0.003 0.000 0.315 69 E C -0.496 176.101 176.600 -0.006 0.000 0.917 69 E CA -0.096 56.307 56.400 0.005 0.000 0.796 69 E CB 1.141 30.853 29.700 0.021 0.000 1.323 69 E HN -0.021 nan 8.360 nan 0.000 0.397 70 L N 2.023 123.219 121.223 -0.045 0.000 2.265 70 L HA -0.026 4.316 4.340 0.003 0.000 0.215 70 L C 0.356 177.325 176.870 0.165 0.000 1.117 70 L CA 1.093 55.907 54.840 -0.044 0.000 0.782 70 L CB -0.011 42.013 42.059 -0.059 0.000 0.914 70 L HN 0.585 nan 8.230 nan 0.000 0.441 71 S N 0.323 116.129 115.700 0.176 0.000 2.808 71 S HA -0.053 4.419 4.470 0.003 0.000 0.342 71 S C 0.531 175.347 174.600 0.360 0.000 1.154 71 S CA 0.168 58.574 58.200 0.342 0.000 1.476 71 S CB 0.599 63.893 63.200 0.156 0.000 1.290 71 S HN 0.455 nan 8.310 nan 0.000 0.582 72 K N 0.969 121.547 120.400 0.297 0.000 1.960 72 K HA -0.057 4.265 4.320 0.003 0.000 0.118 72 K C 0.476 177.067 176.600 -0.016 0.000 2.331 72 K CA 0.794 57.141 56.287 0.101 0.000 1.182 72 K CB -0.513 32.022 32.500 0.059 0.000 2.595 72 K HN 0.617 nan 8.250 nan 0.000 0.428 73 T N -0.231 114.282 114.554 -0.067 0.000 3.244 73 T HA 0.231 4.583 4.350 0.003 0.000 0.254 73 T C 0.106 174.458 174.700 -0.581 0.000 1.024 73 T CA 0.023 61.935 62.100 -0.313 0.000 0.920 73 T CB -0.271 68.360 68.868 -0.394 0.000 1.042 73 T HN 0.149 nan 8.240 nan 0.000 0.572 74 Y N 0.365 120.713 120.300 0.081 0.000 2.809 74 Y HA 0.482 5.033 4.550 0.003 0.000 0.251 74 Y C 0.188 176.050 175.900 -0.063 0.000 1.136 74 Y CA -1.660 56.500 58.100 0.100 0.000 1.185 74 Y CB 0.132 38.756 38.460 0.274 0.000 1.260 74 Y HN 0.256 nan 8.280 nan 0.000 0.576 75 I N 1.123 121.602 120.570 -0.153 0.000 2.577 75 I HA 0.256 4.428 4.170 0.003 0.000 0.300 75 I C 1.121 177.082 176.117 -0.260 0.000 0.990 75 I CA -0.396 60.653 61.300 -0.418 0.000 1.283 75 I CB 1.576 39.227 38.000 -0.583 0.000 1.411 75 I HN 0.089 nan 8.210 nan 0.000 0.515 76 I N 0.421 120.824 120.570 -0.279 0.000 3.718 76 I HA 0.565 4.737 4.170 0.003 0.000 0.297 76 I C 0.991 177.089 176.117 -0.032 0.000 1.220 76 I CA 0.057 61.232 61.300 -0.208 0.000 1.381 76 I CB 0.122 37.827 38.000 -0.491 0.000 1.238 76 I HN 0.666 nan 8.210 nan 0.000 0.448 77 G N 0.369 109.179 108.800 0.017 0.000 2.529 77 G HA2 0.483 4.445 3.960 0.003 0.000 0.238 77 G HA3 0.483 4.445 3.960 0.003 0.000 0.238 77 G C -1.579 173.195 174.900 -0.211 0.000 1.207 77 G CA -0.419 44.586 45.100 -0.158 0.000 0.928 77 G HN 0.112 nan 8.290 nan 0.000 0.495 78 E N -1.191 118.770 120.200 -0.399 0.000 2.447 78 E HA 0.549 4.901 4.350 0.003 0.000 0.251 78 E C -1.062 175.487 176.600 -0.085 0.000 0.910 78 E CA -0.929 55.341 56.400 -0.217 0.000 0.841 78 E CB 2.136 31.768 29.700 -0.114 0.000 1.403 78 E HN 0.210 nan 8.360 nan 0.000 0.400 79 L N 2.053 123.166 121.223 -0.184 0.000 2.312 79 L HA 0.174 4.516 4.340 0.003 0.000 0.281 79 L C 0.067 177.005 176.870 0.114 0.000 1.070 79 L CA -0.059 54.750 54.840 -0.052 0.000 0.805 79 L CB 0.710 42.641 42.059 -0.212 0.000 1.174 79 L HN 0.631 nan 8.230 nan 0.000 0.434 80 H N 6.542 125.650 119.070 0.063 0.000 3.038 80 H HA 0.020 4.578 4.556 0.003 0.000 0.338 80 H C -1.578 173.702 175.328 -0.080 0.000 1.041 80 H CA -0.644 55.376 56.048 -0.047 0.000 1.394 80 H CB 1.361 31.119 29.762 -0.006 0.000 1.357 80 H HN 0.407 nan 8.280 nan 0.000 0.600 81 P HA -0.092 nan 4.420 nan 0.000 0.229 81 P C 0.956 178.154 177.300 -0.169 0.000 1.160 81 P CA 0.886 63.801 63.100 -0.307 0.000 0.777 81 P CB 0.252 31.702 31.700 -0.417 0.000 0.814 82 D N 0.160 120.491 120.400 -0.115 0.000 2.218 82 D HA -0.151 4.491 4.640 0.003 0.000 0.204 82 D C 1.363 177.720 176.300 0.095 0.000 0.976 82 D CA 1.149 55.213 54.000 0.108 0.000 0.853 82 D CB -0.223 40.798 40.800 0.368 0.000 0.939 82 D HN 0.071 nan 8.370 nan 0.000 0.481 83 D N -0.751 119.713 120.400 0.107 0.000 2.338 83 D HA -0.016 4.627 4.640 0.003 0.000 0.208 83 D C 0.573 176.904 176.300 0.052 0.000 0.997 83 D CA 0.057 54.103 54.000 0.076 0.000 0.880 83 D CB 0.142 40.995 40.800 0.088 0.000 0.980 83 D HN 0.057 nan 8.370 nan 0.000 0.509 84 R N 2.006 122.536 120.500 0.051 0.000 2.446 84 R HA 0.027 4.369 4.340 0.003 0.000 0.314 84 R C 0.132 176.445 176.300 0.022 0.000 1.003 84 R CA 0.044 56.177 56.100 0.055 0.000 1.018 84 R CB 0.214 30.562 30.300 0.080 0.000 0.945 84 R HN -0.066 nan 8.270 nan 0.000 0.419 85 S N 3.702 119.414 115.700 0.020 0.000 2.671 85 S HA 0.003 4.475 4.470 0.003 0.000 0.331 85 S C 0.561 175.158 174.600 -0.005 0.000 1.182 85 S CA 0.377 58.581 58.200 0.006 0.000 1.276 85 S CB -0.138 63.065 63.200 0.005 0.000 1.360 85 S HN 0.474 nan 8.310 nan 0.000 0.563 86 K N 4.668 125.060 120.400 -0.012 0.000 3.171 86 K HA 0.205 4.527 4.320 0.003 0.000 0.146 86 K C -0.181 176.403 176.600 -0.027 0.000 1.007 86 K CA 0.076 56.350 56.287 -0.023 0.000 1.059 86 K CB -0.266 32.214 32.500 -0.033 0.000 0.669 86 K HN 0.623 nan 8.250 nan 0.000 0.379 87 I N -1.274 119.283 120.570 -0.021 0.000 3.674 87 I HA 0.192 4.364 4.170 0.003 0.000 0.248 87 I C 1.796 177.904 176.117 -0.015 0.000 1.134 87 I CA 0.576 61.863 61.300 -0.022 0.000 1.519 87 I CB -0.039 37.949 38.000 -0.021 0.000 1.598 87 I HN 0.057 nan 8.210 nan 0.000 0.442 88 A N 0.971 123.785 122.820 -0.010 0.000 1.922 88 A HA 0.240 4.562 4.320 0.003 0.000 0.216 88 A C 1.034 178.614 177.584 -0.007 0.000 1.370 88 A CA 0.944 52.976 52.037 -0.007 0.000 0.627 88 A CB -0.023 18.975 19.000 -0.004 0.000 1.060 88 A HN 0.185 nan 8.150 nan 0.000 0.487 89 K N -1.453 118.944 120.400 -0.005 0.000 2.395 89 K HA 0.437 4.759 4.320 0.003 0.000 0.245 89 K C -2.162 174.435 176.600 -0.005 0.000 1.017 89 K CA -1.571 54.713 56.287 -0.005 0.000 0.852 89 K CB 2.037 34.535 32.500 -0.003 0.000 1.311 89 K HN 0.054 nan 8.250 nan 0.000 0.452 90 P HA -0.047 nan 4.420 nan 0.000 0.216 90 P C 0.136 177.434 177.300 -0.003 0.000 1.154 90 P CA 0.812 63.910 63.100 -0.005 0.000 0.857 90 P CB 0.217 31.913 31.700 -0.006 0.000 0.787 91 S N 0.649 116.348 115.700 -0.002 0.000 4.159 91 S HA -0.397 4.075 4.470 0.003 0.000 0.538 91 S C 1.704 176.303 174.600 -0.002 0.000 1.816 91 S CA 1.935 60.134 58.200 -0.001 0.000 4.197 91 S CB -2.382 60.819 63.200 0.000 0.000 0.648 91 S HN 0.275 nan 8.310 nan 0.000 0.454 92 E N 1.637 121.837 120.200 -0.001 0.000 2.051 92 E HA -0.030 4.322 4.350 0.003 0.000 0.192 92 E C 1.452 178.050 176.600 -0.004 0.000 0.991 92 E CA 1.359 57.757 56.400 -0.003 0.000 0.799 92 E CB -0.173 29.526 29.700 -0.002 0.000 0.748 92 E HN 0.687 nan 8.360 nan 0.000 0.449 93 T N -0.482 114.069 114.554 -0.004 0.000 2.788 93 T HA 0.409 4.761 4.350 0.003 0.000 0.287 93 T C -0.315 174.382 174.700 -0.005 0.000 1.007 93 T CA -0.419 61.677 62.100 -0.006 0.000 1.005 93 T CB 0.483 69.346 68.868 -0.007 0.000 1.012 93 T HN -0.097 nan 8.240 nan 0.000 0.530 94 L N 0.000 121.220 121.223 -0.005 0.000 2.949 94 L HA 0.000 4.342 4.340 0.003 0.000 0.249 94 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 94 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502