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 3oug_1_A DATA FIRST_RESID 2 DATA SEQUENCE LISVLKSKIS YATVTGKDLF YVXSITIDSE IXKQANIIEN EKVQVVNLNN DATA SEQUENCE GERLETYVIK GEPNSKTIAL NGPAARRCEI GDQLFIISYT QVDPTRENIK DATA SEQUENCE PKLVDLK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2 L CB 0.000 42.060 42.059 0.002 0.000 0.961 3 I N -2.216 118.356 120.570 0.003 0.000 2.934 3 I HA 0.756 4.926 4.170 -0.000 0.000 0.306 3 I C -0.558 175.563 176.117 0.007 0.000 1.110 3 I CA -0.612 60.688 61.300 -0.000 0.000 1.019 3 I CB 2.362 40.363 38.000 0.002 0.000 1.227 3 I HN 0.387 nan 8.210 nan 0.000 0.434 4 S N 3.133 118.830 115.700 -0.005 0.000 2.480 4 S HA 0.717 5.187 4.470 -0.000 0.000 0.286 4 S C -0.205 174.429 174.600 0.056 0.000 1.180 4 S CA -0.612 57.594 58.200 0.010 0.000 1.075 4 S CB 1.488 64.643 63.200 -0.074 0.000 0.996 4 S HN 0.686 nan 8.310 nan 0.000 0.487 5 V N 1.220 121.213 119.914 0.132 0.000 3.078 5 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 5 V C -0.609 175.629 176.094 0.240 0.000 1.138 5 V CA -1.396 61.002 62.300 0.162 0.000 1.007 5 V CB 1.456 33.328 31.823 0.081 0.000 1.045 5 V HN 0.637 nan 8.190 nan 0.000 0.432 6 L N 2.372 123.697 121.223 0.170 0.000 2.513 6 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 6 L C 1.208 178.055 176.870 -0.039 0.000 1.187 6 L CA 1.012 55.843 54.840 -0.016 0.000 0.895 6 L CB 0.387 42.410 42.059 -0.059 0.000 1.147 6 L HN 1.034 nan 8.230 nan 0.000 0.483 7 K N 1.459 121.803 120.400 -0.094 0.000 2.262 7 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 7 K C -0.299 176.251 176.600 -0.083 0.000 1.058 7 K CA 0.350 56.601 56.287 -0.060 0.000 0.974 7 K CB 0.465 32.945 32.500 -0.034 0.000 0.910 7 K HN 0.717 nan 8.250 nan 0.000 0.484 8 S N 0.007 115.628 115.700 -0.131 0.000 2.537 8 S HA 0.350 4.820 4.470 -0.000 0.000 0.270 8 S C -1.727 172.776 174.600 -0.162 0.000 1.142 8 S CA -0.919 57.210 58.200 -0.118 0.000 0.870 8 S CB 2.334 65.481 63.200 -0.089 0.000 1.112 8 S HN 0.189 nan 8.310 nan 0.000 0.466 9 K N 2.098 122.410 120.400 -0.146 0.000 2.513 9 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 9 K C -1.828 174.679 176.600 -0.155 0.000 0.939 9 K CA -0.528 55.655 56.287 -0.174 0.000 0.793 9 K CB 1.109 33.478 32.500 -0.219 0.000 1.241 9 K HN 0.661 nan 8.250 nan 0.000 0.431 10 I N 2.800 123.289 120.570 -0.136 0.000 2.339 10 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 10 I C -0.405 175.619 176.117 -0.154 0.000 0.994 10 I CA -0.520 60.717 61.300 -0.105 0.000 1.191 10 I CB 1.983 39.953 38.000 -0.049 0.000 1.343 10 I HN 0.465 nan 8.210 nan 0.000 0.458 11 S N 4.892 120.474 115.700 -0.197 0.000 2.475 11 S HA 0.484 4.954 4.470 -0.000 0.000 0.298 11 S C -0.666 173.968 174.600 0.057 0.000 1.119 11 S CA -0.366 57.623 58.200 -0.351 0.000 1.085 11 S CB 0.648 63.455 63.200 -0.655 0.000 1.028 11 S HN 0.590 nan 8.310 nan 0.000 0.489 12 Y N -1.088 119.385 120.300 0.288 0.000 3.661 12 Y HA -0.231 4.319 4.550 -0.000 0.000 0.224 12 Y C 0.522 176.482 175.900 0.099 0.000 1.342 12 Y CA 0.246 58.465 58.100 0.199 0.000 1.723 12 Y CB -2.216 36.326 38.460 0.136 0.000 1.546 12 Y HN 0.772 nan 8.280 nan 0.000 0.631 13 A N 0.421 123.339 122.820 0.164 0.000 2.347 13 A HA 0.601 4.920 4.320 -0.000 0.000 0.287 13 A C 0.601 178.230 177.584 0.074 0.000 1.199 13 A CA 0.092 52.185 52.037 0.093 0.000 0.851 13 A CB 0.246 19.278 19.000 0.053 0.000 1.118 13 A HN 0.271 nan 8.150 nan 0.000 0.525 14 T N 2.786 117.378 114.554 0.064 0.000 2.771 14 T HA 0.342 4.692 4.350 -0.000 0.000 0.291 14 T C 0.325 175.037 174.700 0.019 0.000 0.954 14 T CA -0.267 61.860 62.100 0.045 0.000 1.045 14 T CB 0.910 69.805 68.868 0.045 0.000 0.917 14 T HN 0.397 nan 8.240 nan 0.000 0.484 15 V N 4.727 124.644 119.914 0.006 0.000 2.529 15 V HA 0.102 4.222 4.120 -0.000 0.000 0.292 15 V C 1.726 177.818 176.094 -0.005 0.000 1.028 15 V CA 0.483 62.778 62.300 -0.008 0.000 1.074 15 V CB 0.636 32.448 31.823 -0.019 0.000 0.958 15 V HN 1.179 nan 8.190 nan 0.000 0.481 16 T N 0.903 115.454 114.554 -0.006 0.000 2.990 16 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 16 T C 0.635 175.333 174.700 -0.004 0.000 1.041 16 T CA 0.439 62.538 62.100 -0.002 0.000 1.010 16 T CB 0.577 69.445 68.868 0.001 0.000 1.003 16 T HN 0.980 nan 8.240 nan 0.000 0.499 17 G N 0.879 109.672 108.800 -0.012 0.000 2.646 17 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 17 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 17 G C -2.260 172.625 174.900 -0.024 0.000 1.445 17 G CA -1.205 43.889 45.100 -0.010 0.000 0.814 17 G HN 0.526 nan 8.290 nan 0.000 0.495 18 K N -0.055 120.333 120.400 -0.020 0.000 2.543 18 K HA 0.640 4.960 4.320 -0.000 0.000 0.255 18 K C -2.329 174.259 176.600 -0.021 0.000 0.934 18 K CA -1.006 55.259 56.287 -0.037 0.000 0.810 18 K CB 2.997 35.468 32.500 -0.048 0.000 1.315 18 K HN 0.406 nan 8.250 nan 0.000 0.433 19 D N 3.508 123.894 120.400 -0.024 0.000 2.336 19 D HA 0.120 4.760 4.640 -0.000 0.000 0.248 19 D C 0.141 176.424 176.300 -0.028 0.000 1.326 19 D CA -0.681 53.331 54.000 0.020 0.000 0.973 19 D CB 1.595 42.465 40.800 0.116 0.000 1.255 19 D HN 0.536 nan 8.370 nan 0.000 0.558 20 L N 3.397 124.533 121.223 -0.144 0.000 1.989 20 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 20 L C 0.532 177.178 176.870 -0.373 0.000 1.071 20 L CA 1.785 56.407 54.840 -0.363 0.000 0.749 20 L CB -0.386 41.279 42.059 -0.658 0.000 0.890 20 L HN 0.324 nan 8.230 nan 0.000 0.431 21 F N -0.145 119.850 119.950 0.075 0.000 2.606 21 F HA 0.195 4.722 4.527 0.000 0.000 0.347 21 F C -0.074 175.785 175.800 0.099 0.000 1.207 21 F CA -0.974 57.070 58.000 0.074 0.000 1.306 21 F CB -1.299 37.724 39.000 0.039 0.000 1.657 21 F HN -0.028 nan 8.300 nan 0.000 0.606 22 Y N 1.126 121.489 120.300 0.106 0.000 2.359 22 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 22 Y C -0.261 175.692 175.900 0.088 0.000 1.143 22 Y CA -0.451 57.692 58.100 0.072 0.000 1.318 22 Y CB 0.619 39.095 38.460 0.027 0.000 1.234 22 Y HN 0.115 nan 8.280 nan 0.000 0.522 26 I N 3.587 123.899 120.570 -0.429 0.000 2.436 26 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 26 I C -0.557 175.421 176.117 -0.232 0.000 1.010 26 I CA -0.193 60.945 61.300 -0.270 0.000 1.098 26 I CB 1.947 39.842 38.000 -0.175 0.000 1.266 26 I HN 0.713 nan 8.210 nan 0.000 0.434 27 T N 8.250 122.690 114.554 -0.191 0.000 2.771 27 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 27 T C -0.205 174.453 174.700 -0.070 0.000 0.954 27 T CA -0.069 61.960 62.100 -0.118 0.000 1.045 27 T CB 0.503 69.315 68.868 -0.094 0.000 0.917 27 T HN 0.326 nan 8.240 nan 0.000 0.484 28 I N 2.540 123.083 120.570 -0.045 0.000 2.499 28 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 28 I C 0.021 176.131 176.117 -0.011 0.000 1.048 28 I CA -1.127 60.157 61.300 -0.027 0.000 1.062 28 I CB 1.858 39.842 38.000 -0.027 0.000 1.238 28 I HN 0.508 nan 8.210 nan 0.000 0.426 29 D N 4.324 124.721 120.400 -0.005 0.000 2.923 29 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 29 D C 1.373 177.674 176.300 0.002 0.000 1.099 29 D CA 0.679 54.680 54.000 0.002 0.000 0.807 29 D CB 0.981 41.783 40.800 0.003 0.000 1.155 29 D HN 0.692 nan 8.370 nan 0.000 0.524 30 S N 3.343 119.047 115.700 0.006 0.000 2.419 30 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 30 S C 1.376 175.978 174.600 0.005 0.000 1.016 30 S CA 0.587 58.792 58.200 0.008 0.000 0.974 30 S CB 0.031 63.239 63.200 0.012 0.000 0.786 30 S HN 0.537 nan 8.310 nan 0.000 0.492 31 E N 1.226 121.428 120.200 0.004 0.000 2.152 31 E HA 0.188 4.538 4.350 -0.000 0.000 0.192 31 E C 1.158 177.758 176.600 -0.001 0.000 0.983 31 E CA 0.206 56.608 56.400 0.002 0.000 0.818 31 E CB -0.283 29.419 29.700 0.003 0.000 0.758 31 E HN 0.617 nan 8.360 nan 0.000 0.467 35 Q N 0.274 120.068 119.800 -0.009 0.000 2.135 35 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 35 Q C 1.483 177.471 176.000 -0.020 0.000 0.981 35 Q CA 1.762 57.557 55.803 -0.013 0.000 0.856 35 Q CB 0.006 28.736 28.738 -0.013 0.000 0.902 35 Q HN 0.406 nan 8.270 nan 0.000 0.425 36 A N 0.607 123.414 122.820 -0.023 0.000 2.251 36 A HA -0.000 4.319 4.320 -0.000 0.000 0.209 36 A C 0.046 177.612 177.584 -0.030 0.000 1.187 36 A CA -0.136 51.882 52.037 -0.033 0.000 0.823 36 A CB 0.121 19.098 19.000 -0.039 0.000 0.846 36 A HN 0.371 nan 8.150 nan 0.000 0.486 37 N N -0.719 117.969 118.700 -0.020 0.000 2.727 37 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 37 N C -0.602 174.900 175.510 -0.014 0.000 1.048 37 N CA 1.146 54.187 53.050 -0.015 0.000 0.714 37 N CB -1.448 37.029 38.487 -0.016 0.000 0.959 37 N HN 0.631 nan 8.380 nan 0.000 0.544 38 I N 1.064 121.627 120.570 -0.012 0.000 2.377 38 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 38 I C 1.077 177.197 176.117 0.005 0.000 0.987 38 I CA -1.031 60.265 61.300 -0.006 0.000 1.185 38 I CB 1.245 39.237 38.000 -0.013 0.000 1.341 38 I HN 0.079 nan 8.210 nan 0.000 0.455 39 I N 1.832 122.411 120.570 0.014 0.000 2.676 39 I HA 0.498 4.668 4.170 -0.000 0.000 0.309 39 I C 0.167 176.306 176.117 0.036 0.000 0.990 39 I CA -0.742 60.571 61.300 0.021 0.000 1.168 39 I CB 1.416 39.427 38.000 0.020 0.000 1.343 39 I HN 0.581 nan 8.210 nan 0.000 0.482 40 E N 3.767 123.992 120.200 0.041 0.000 2.465 40 E HA -0.067 4.283 4.350 -0.000 0.000 0.260 40 E C -0.187 176.460 176.600 0.078 0.000 0.980 40 E CA 0.375 56.813 56.400 0.063 0.000 0.927 40 E CB 0.165 29.898 29.700 0.056 0.000 0.934 40 E HN 0.857 nan 8.360 nan 0.000 0.459 41 N N 1.781 120.564 118.700 0.138 0.000 2.909 41 N HA -0.230 4.510 4.740 -0.000 0.000 0.242 41 N C -0.516 175.066 175.510 0.119 0.000 0.975 41 N CA 1.270 54.410 53.050 0.151 0.000 0.921 41 N CB -1.102 37.402 38.487 0.029 0.000 1.112 41 N HN 0.719 nan 8.380 nan 0.000 0.581 42 E N 1.592 121.853 120.200 0.102 0.000 2.373 42 E HA 0.111 4.461 4.350 -0.000 0.000 0.267 42 E C 0.251 176.915 176.600 0.107 0.000 1.032 42 E CA -0.257 56.190 56.400 0.078 0.000 0.889 42 E CB 0.667 30.397 29.700 0.050 0.000 0.984 42 E HN 0.072 nan 8.360 nan 0.000 0.425 43 K N 3.397 123.854 120.400 0.095 0.000 2.368 43 K HA 0.176 4.496 4.320 -0.000 0.000 0.282 43 K C -0.788 175.862 176.600 0.083 0.000 1.035 43 K CA -0.447 55.903 56.287 0.105 0.000 0.973 43 K CB 0.542 33.098 32.500 0.093 0.000 0.957 43 K HN 0.372 nan 8.250 nan 0.000 0.474 44 V N 0.787 120.743 119.914 0.070 0.000 3.007 44 V HA 0.385 4.505 4.120 -0.000 0.000 0.311 44 V C -1.023 175.106 176.094 0.059 0.000 1.120 44 V CA -1.168 61.159 62.300 0.046 0.000 0.980 44 V CB 1.653 33.479 31.823 0.004 0.000 1.033 44 V HN 0.868 nan 8.190 nan 0.000 0.429 45 Q N 1.509 121.353 119.800 0.074 0.000 2.274 45 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 45 Q C -1.509 174.513 176.000 0.038 0.000 0.927 45 Q CA -0.526 55.329 55.803 0.087 0.000 0.939 45 Q CB 1.862 30.712 28.738 0.186 0.000 1.201 45 Q HN 0.805 nan 8.270 nan 0.000 0.426 46 V N 5.333 125.259 119.914 0.020 0.000 2.409 46 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 46 V C -0.320 175.769 176.094 -0.008 0.000 1.020 46 V CA -0.695 61.605 62.300 -0.001 0.000 0.848 46 V CB 1.380 33.187 31.823 -0.027 0.000 0.990 46 V HN 0.648 nan 8.190 nan 0.000 0.430 47 V N 1.724 121.629 119.914 -0.014 0.000 2.680 47 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 47 V C -0.540 175.472 176.094 -0.136 0.000 1.052 47 V CA -0.725 61.539 62.300 -0.061 0.000 0.908 47 V CB 2.120 33.916 31.823 -0.045 0.000 1.001 47 V HN 0.738 nan 8.190 nan 0.000 0.431 48 N N 3.121 121.733 118.700 -0.146 0.000 2.417 48 N HA 0.467 5.207 4.740 -0.000 0.000 0.274 48 N C 0.422 175.813 175.510 -0.198 0.000 0.987 48 N CA -0.580 52.376 53.050 -0.156 0.000 0.912 48 N CB 1.852 40.281 38.487 -0.097 0.000 1.177 48 N HN 0.853 nan 8.380 nan 0.000 0.490 49 L N 2.808 123.878 121.223 -0.255 0.000 2.217 49 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 49 L C 1.934 178.727 176.870 -0.128 0.000 1.107 49 L CA 0.762 55.456 54.840 -0.245 0.000 0.783 49 L CB -0.117 41.781 42.059 -0.269 0.000 0.919 49 L HN 0.587 nan 8.230 nan 0.000 0.442 50 N N 0.519 119.162 118.700 -0.094 0.000 2.173 50 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 50 N C 1.103 176.580 175.510 -0.054 0.000 1.025 50 N CA 1.587 54.602 53.050 -0.057 0.000 0.852 50 N CB -0.052 38.409 38.487 -0.043 0.000 0.998 50 N HN 0.465 nan 8.380 nan 0.000 0.427 51 N N -0.893 117.771 118.700 -0.061 0.000 2.184 51 N HA 0.109 4.849 4.740 -0.000 0.000 0.206 51 N C 1.006 176.484 175.510 -0.053 0.000 1.151 51 N CA 0.712 53.732 53.050 -0.050 0.000 0.878 51 N CB 0.438 38.900 38.487 -0.043 0.000 1.014 51 N HN 0.168 nan 8.380 nan 0.000 0.512 52 G N -0.182 108.576 108.800 -0.071 0.000 2.184 52 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 52 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 52 G C -0.320 174.545 174.900 -0.059 0.000 0.975 52 G CA 0.317 45.376 45.100 -0.069 0.000 0.642 52 G HN 0.400 nan 8.290 nan 0.000 0.536 53 E N 0.601 120.767 120.200 -0.056 0.000 2.413 53 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 53 E C 0.788 177.362 176.600 -0.044 0.000 1.015 53 E CA 0.358 56.731 56.400 -0.045 0.000 0.916 53 E CB 0.453 30.127 29.700 -0.044 0.000 0.947 53 E HN 0.562 nan 8.360 nan 0.000 0.440 54 R N 2.186 122.669 120.500 -0.029 0.000 2.532 54 R HA 0.520 4.860 4.340 -0.000 0.000 0.297 54 R C -0.590 175.704 176.300 -0.009 0.000 0.984 54 R CA -0.741 55.350 56.100 -0.016 0.000 0.884 54 R CB 0.924 31.221 30.300 -0.006 0.000 1.182 54 R HN 0.298 nan 8.270 nan 0.000 0.442 55 L N -1.878 119.343 121.223 -0.003 0.000 2.479 55 L HA 0.647 4.987 4.340 -0.000 0.000 0.255 55 L C -1.015 175.863 176.870 0.013 0.000 1.026 55 L CA -0.921 53.919 54.840 -0.002 0.000 0.842 55 L CB 2.006 44.055 42.059 -0.017 0.000 1.444 55 L HN 0.439 nan 8.230 nan 0.000 0.409 56 E N -0.061 120.150 120.200 0.018 0.000 2.222 56 E HA 0.731 5.081 4.350 -0.000 0.000 0.267 56 E C -1.072 175.545 176.600 0.028 0.000 0.884 56 E CA -0.709 55.712 56.400 0.035 0.000 0.764 56 E CB 2.411 32.140 29.700 0.048 0.000 1.169 56 E HN 0.807 nan 8.360 nan 0.000 0.413 57 T N 0.864 115.435 114.554 0.028 0.000 2.648 57 T HA 0.441 4.791 4.350 -0.000 0.000 0.304 57 T C -1.940 172.804 174.700 0.073 0.000 1.312 57 T CA -0.608 61.507 62.100 0.025 0.000 1.023 57 T CB 0.586 69.398 68.868 -0.093 0.000 1.612 57 T HN 0.449 nan 8.240 nan 0.000 0.487 58 Y N -0.568 119.721 120.300 -0.019 0.000 2.587 58 Y HA 0.867 5.417 4.550 -0.000 0.000 0.337 58 Y C -0.945 174.938 175.900 -0.029 0.000 1.065 58 Y CA -1.256 56.835 58.100 -0.014 0.000 1.126 58 Y CB 0.632 39.089 38.460 -0.005 0.000 1.279 58 Y HN 0.332 nan 8.280 nan 0.000 0.489 59 V N 3.733 123.696 119.914 0.081 0.000 2.481 59 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 59 V C -0.054 176.068 176.094 0.047 0.000 1.042 59 V CA -0.692 61.598 62.300 -0.017 0.000 0.928 59 V CB 1.139 32.973 31.823 0.017 0.000 0.986 59 V HN 0.686 nan 8.190 nan 0.000 0.462 60 I N 4.045 124.586 120.570 -0.048 0.000 2.474 60 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 60 I C 0.212 176.336 176.117 0.012 0.000 1.005 60 I CA -0.815 60.495 61.300 0.017 0.000 1.113 60 I CB 1.797 39.774 38.000 -0.039 0.000 1.289 60 I HN 0.489 nan 8.210 nan 0.000 0.436 61 K N 3.749 124.174 120.400 0.043 0.000 2.416 61 K HA 0.284 4.604 4.320 -0.000 0.000 0.283 61 K C 0.302 176.918 176.600 0.028 0.000 1.037 61 K CA -0.127 56.178 56.287 0.031 0.000 0.995 61 K CB 0.785 33.307 32.500 0.038 0.000 0.938 61 K HN 0.821 nan 8.250 nan 0.000 0.475 62 G N 2.035 110.844 108.800 0.015 0.000 2.488 62 G HA2 0.130 4.090 3.960 -0.000 0.000 0.318 62 G HA3 0.130 4.090 3.960 -0.000 0.000 0.318 62 G C -0.542 174.369 174.900 0.018 0.000 1.188 62 G CA -0.598 44.512 45.100 0.016 0.000 0.944 62 G HN 0.464 nan 8.290 nan 0.000 0.495 63 E N 1.247 121.458 120.200 0.019 0.000 2.384 63 E HA 0.112 4.462 4.350 -0.000 0.000 0.266 63 E C -1.974 174.634 176.600 0.013 0.000 1.012 63 E CA -1.327 55.083 56.400 0.017 0.000 0.901 63 E CB 0.985 30.695 29.700 0.018 0.000 0.967 63 E HN 0.204 nan 8.360 nan 0.000 0.435 64 P HA -0.043 nan 4.420 nan 0.000 0.265 64 P C -0.472 176.833 177.300 0.008 0.000 1.193 64 P CA 0.261 63.366 63.100 0.009 0.000 0.765 64 P CB 0.216 31.921 31.700 0.009 0.000 0.823 65 N N -0.203 118.501 118.700 0.007 0.000 2.778 65 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 65 N C 0.907 176.421 175.510 0.007 0.000 1.069 65 N CA 1.134 54.188 53.050 0.006 0.000 0.831 65 N CB -1.909 36.581 38.487 0.005 0.000 1.142 65 N HN 0.558 nan 8.380 nan 0.000 0.573 66 S N 0.135 115.840 115.700 0.008 0.000 2.461 66 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 66 S C 0.877 175.482 174.600 0.008 0.000 1.005 66 S CA 0.994 59.199 58.200 0.009 0.000 0.942 66 S CB -0.029 63.178 63.200 0.010 0.000 0.776 66 S HN 0.414 nan 8.310 nan 0.000 0.514 67 K N 0.551 120.956 120.400 0.007 0.000 3.209 67 K HA -0.121 4.198 4.320 -0.000 0.000 0.289 67 K C -0.643 175.960 176.600 0.006 0.000 1.191 67 K CA 0.933 57.225 56.287 0.008 0.000 0.851 67 K CB -2.717 29.789 32.500 0.010 0.000 1.242 67 K HN 0.486 nan 8.250 nan 0.000 0.480 68 T N 1.818 116.375 114.554 0.004 0.000 2.867 68 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 68 T C 0.349 175.044 174.700 -0.008 0.000 0.989 68 T CA 0.191 62.291 62.100 -0.000 0.000 1.159 68 T CB 0.527 69.396 68.868 0.002 0.000 0.928 68 T HN 0.107 nan 8.240 nan 0.000 0.538 69 I N 3.095 123.658 120.570 -0.013 0.000 2.503 69 I HA 0.509 4.679 4.170 -0.000 0.000 0.282 69 I C -0.200 175.896 176.117 -0.036 0.000 1.059 69 I CA -0.733 60.553 61.300 -0.024 0.000 1.081 69 I CB 0.966 38.959 38.000 -0.012 0.000 1.210 69 I HN 0.671 nan 8.210 nan 0.000 0.450 70 A N 7.472 130.257 122.820 -0.059 0.000 2.374 70 A HA 0.821 5.141 4.320 -0.000 0.000 0.305 70 A C -1.096 176.418 177.584 -0.117 0.000 1.053 70 A CA -0.497 51.497 52.037 -0.071 0.000 0.726 70 A CB 1.644 20.611 19.000 -0.055 0.000 1.229 70 A HN 0.623 nan 8.150 nan 0.000 0.431 71 L N 2.748 123.904 121.223 -0.112 0.000 2.275 71 L HA 0.371 4.710 4.340 -0.000 0.000 0.288 71 L C -0.263 176.510 176.870 -0.162 0.000 1.046 71 L CA -0.350 54.403 54.840 -0.145 0.000 0.805 71 L CB 1.370 43.362 42.059 -0.112 0.000 1.193 71 L HN 0.883 nan 8.230 nan 0.000 0.426 72 N N 1.342 119.898 118.700 -0.240 0.000 2.402 72 N HA 0.776 5.516 4.740 -0.000 0.000 0.294 72 N C 0.214 175.608 175.510 -0.193 0.000 1.203 72 N CA -0.138 52.761 53.050 -0.252 0.000 0.838 72 N CB 1.796 39.920 38.487 -0.604 0.000 1.306 72 N HN 0.727 nan 8.380 nan 0.000 0.510 73 G N 0.544 109.289 108.800 -0.091 0.000 2.601 73 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 73 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 73 G C -1.828 173.008 174.900 -0.107 0.000 1.294 73 G CA -0.488 44.578 45.100 -0.055 0.000 0.912 73 G HN 0.494 nan 8.290 nan 0.000 0.574 74 P HA 0.015 nan 4.420 nan 0.000 0.219 74 P C 2.158 179.408 177.300 -0.082 0.000 1.146 74 P CA 2.837 65.891 63.100 -0.078 0.000 0.808 74 P CB -0.243 31.436 31.700 -0.035 0.000 0.779 75 A N 0.093 122.861 122.820 -0.087 0.000 2.024 75 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 75 A C 2.262 179.790 177.584 -0.094 0.000 1.164 75 A CA 1.800 53.784 52.037 -0.089 0.000 0.643 75 A CB -1.483 17.452 19.000 -0.110 0.000 0.806 75 A HN 0.209 nan 8.150 nan 0.000 0.451 76 A N 0.024 122.778 122.820 -0.109 0.000 1.978 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 76 A C 2.135 179.666 177.584 -0.089 0.000 1.170 76 A CA 1.450 53.426 52.037 -0.103 0.000 0.636 76 A CB -0.464 18.463 19.000 -0.122 0.000 0.810 76 A HN 0.572 nan 8.150 nan 0.000 0.448 77 R N -1.036 119.411 120.500 -0.090 0.000 2.285 77 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 77 R C 0.782 177.049 176.300 -0.054 0.000 1.068 77 R CA 0.533 56.591 56.100 -0.070 0.000 1.004 77 R CB -0.003 30.257 30.300 -0.067 0.000 0.873 77 R HN 0.258 nan 8.270 nan 0.000 0.467 78 R N 0.005 120.471 120.500 -0.056 0.000 2.507 78 R HA 0.142 4.482 4.340 -0.000 0.000 0.298 78 R C 0.277 176.547 176.300 -0.050 0.000 0.999 78 R CA 0.056 56.126 56.100 -0.049 0.000 1.082 78 R CB 0.009 30.280 30.300 -0.048 0.000 1.246 78 R HN 0.249 nan 8.270 nan 0.000 0.553 79 C N -2.022 117.248 119.300 -0.051 0.000 3.320 79 C HA 0.721 5.181 4.460 -0.000 0.000 0.335 79 C C -1.254 173.712 174.990 -0.041 0.000 1.430 79 C CA -0.880 58.110 59.018 -0.047 0.000 1.271 79 C CB 2.648 30.358 27.740 -0.051 0.000 1.609 79 C HN 0.141 nan 8.230 nan 0.000 0.457 80 E N 0.333 120.512 120.200 -0.034 0.000 2.393 80 E HA 0.532 4.882 4.350 -0.000 0.000 0.273 80 E C -0.721 175.865 176.600 -0.023 0.000 0.918 80 E CA -0.643 55.740 56.400 -0.027 0.000 0.773 80 E CB 2.028 31.715 29.700 -0.022 0.000 1.275 80 E HN 0.788 nan 8.360 nan 0.000 0.451 81 I N 1.069 121.629 120.570 -0.017 0.000 2.775 81 I HA 0.028 4.198 4.170 -0.000 0.000 0.290 81 I C 1.461 177.574 176.117 -0.008 0.000 1.203 81 I CA 1.713 63.006 61.300 -0.012 0.000 1.433 81 I CB -0.004 37.992 38.000 -0.007 0.000 1.354 81 I HN 0.903 nan 8.210 nan 0.000 0.579 82 G N 3.899 112.697 108.800 -0.004 0.000 2.234 82 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 82 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 82 G C 0.051 174.952 174.900 0.003 0.000 0.997 82 G CA -0.359 44.743 45.100 0.002 0.000 0.623 82 G HN 0.588 nan 8.290 nan 0.000 0.514 83 D N 1.648 122.044 120.400 -0.008 0.000 2.423 83 D HA 0.405 5.045 4.640 -0.000 0.000 0.238 83 D C 0.685 176.982 176.300 -0.005 0.000 1.142 83 D CA 0.513 54.504 54.000 -0.015 0.000 0.884 83 D CB 0.517 41.298 40.800 -0.032 0.000 1.199 83 D HN 0.302 nan 8.370 nan 0.000 0.438 84 Q N 1.379 121.174 119.800 -0.008 0.000 2.290 84 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 84 Q C -0.313 175.646 176.000 -0.068 0.000 0.941 84 Q CA -0.463 55.347 55.803 0.012 0.000 0.912 84 Q CB 1.753 30.533 28.738 0.070 0.000 1.244 84 Q HN 0.348 nan 8.270 nan 0.000 0.441 85 L N 1.856 123.061 121.223 -0.030 0.000 2.333 85 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 85 L C -0.631 176.292 176.870 0.089 0.000 1.010 85 L CA -0.927 53.884 54.840 -0.048 0.000 0.818 85 L CB 1.017 43.068 42.059 -0.013 0.000 1.306 85 L HN 0.365 nan 8.230 nan 0.000 0.430 86 F N 1.927 121.786 119.950 -0.152 0.000 2.469 86 F HA 0.585 5.112 4.527 -0.000 0.000 0.332 86 F C 0.078 175.812 175.800 -0.111 0.000 1.103 86 F CA -1.398 56.504 58.000 -0.162 0.000 0.979 86 F CB 1.524 40.416 39.000 -0.180 0.000 1.137 86 F HN 0.138 nan 8.300 nan 0.000 0.463 87 I N 4.798 125.407 120.570 0.065 0.000 2.410 87 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 87 I C -0.810 175.271 176.117 -0.059 0.000 1.009 87 I CA -0.281 61.018 61.300 -0.002 0.000 1.111 87 I CB 1.805 39.795 38.000 -0.017 0.000 1.262 87 I HN 0.342 nan 8.210 nan 0.000 0.443 88 I N 5.315 125.835 120.570 -0.083 0.000 2.465 88 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 88 I C -0.115 175.852 176.117 -0.250 0.000 1.014 88 I CA -0.279 60.893 61.300 -0.213 0.000 1.093 88 I CB 2.218 40.060 38.000 -0.265 0.000 1.267 88 I HN 0.587 nan 8.210 nan 0.000 0.431 89 S N 4.948 120.467 115.700 -0.302 0.000 2.503 89 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 89 S C -1.116 173.289 174.600 -0.325 0.000 1.087 89 S CA -0.632 57.444 58.200 -0.207 0.000 1.042 89 S CB 1.239 64.388 63.200 -0.085 0.000 1.043 89 S HN 0.395 nan 8.310 nan 0.000 0.489 90 Y N 0.440 120.742 120.300 0.003 0.000 2.587 90 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 90 Y C 0.769 176.671 175.900 0.002 0.000 1.065 90 Y CA -0.703 57.398 58.100 0.001 0.000 1.126 90 Y CB 2.337 40.799 38.460 0.003 0.000 1.279 90 Y HN 0.825 nan 8.280 nan 0.000 0.489 91 T N 0.904 115.565 114.554 0.178 0.000 2.909 91 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 91 T C -1.486 173.260 174.700 0.078 0.000 1.073 91 T CA -0.777 61.380 62.100 0.095 0.000 0.999 91 T CB 1.034 69.936 68.868 0.055 0.000 1.098 91 T HN 0.623 nan 8.240 nan 0.000 0.477 92 Q N 2.351 122.181 119.800 0.050 0.000 2.278 92 Q HA 0.610 4.950 4.340 -0.000 0.000 0.257 92 Q C -0.383 175.632 176.000 0.025 0.000 0.928 92 Q CA -0.783 55.039 55.803 0.031 0.000 0.932 92 Q CB 1.689 30.439 28.738 0.020 0.000 1.221 92 Q HN 0.619 nan 8.270 nan 0.000 0.434 93 V N -1.255 118.672 119.914 0.022 0.000 3.040 93 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 93 V C -0.611 175.490 176.094 0.012 0.000 1.115 93 V CA -1.255 61.055 62.300 0.017 0.000 0.998 93 V CB 2.154 33.989 31.823 0.019 0.000 1.042 93 V HN 0.615 nan 8.190 nan 0.000 0.433 94 D N 4.036 124.441 120.400 0.009 0.000 2.371 94 D HA 0.283 4.923 4.640 -0.000 0.000 0.256 94 D C -1.392 174.912 176.300 0.007 0.000 1.193 94 D CA -1.668 52.336 54.000 0.007 0.000 0.881 94 D CB 1.989 42.793 40.800 0.006 0.000 1.143 94 D HN 0.521 nan 8.370 nan 0.000 0.473 95 P HA -0.090 nan 4.420 nan 0.000 0.230 95 P C 1.035 178.338 177.300 0.005 0.000 1.158 95 P CA 0.822 63.925 63.100 0.006 0.000 0.769 95 P CB -0.046 31.657 31.700 0.005 0.000 0.807 96 T N -4.037 110.520 114.554 0.004 0.000 3.055 96 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 96 T C 1.178 175.880 174.700 0.004 0.000 1.111 96 T CA -0.014 62.088 62.100 0.004 0.000 1.118 96 T CB -0.192 68.678 68.868 0.003 0.000 0.909 96 T HN -0.054 nan 8.240 nan 0.000 0.501 97 R N 2.000 122.503 120.500 0.005 0.000 2.615 97 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 97 R C 0.458 176.761 176.300 0.005 0.000 1.081 97 R CA -0.384 55.719 56.100 0.005 0.000 1.154 97 R CB 0.396 30.699 30.300 0.006 0.000 1.063 97 R HN 0.419 nan 8.270 nan 0.000 0.519 98 E N 1.530 121.733 120.200 0.004 0.000 2.408 98 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 98 E C -0.102 176.501 176.600 0.005 0.000 1.110 98 E CA -0.080 56.322 56.400 0.004 0.000 0.929 98 E CB 0.402 30.103 29.700 0.003 0.000 0.971 98 E HN 0.266 nan 8.360 nan 0.000 0.438 99 N N 1.153 119.856 118.700 0.005 0.000 2.454 99 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 99 N C 0.057 175.570 175.510 0.006 0.000 1.228 99 N CA 0.131 53.185 53.050 0.007 0.000 0.900 99 N CB 0.390 38.881 38.487 0.006 0.000 1.089 99 N HN 0.299 nan 8.380 nan 0.000 0.449 100 I N 1.278 121.853 120.570 0.008 0.000 2.496 100 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 100 I C 1.000 177.117 176.117 0.000 0.000 1.080 100 I CA -0.186 61.117 61.300 0.005 0.000 1.404 100 I CB 0.466 38.472 38.000 0.010 0.000 1.403 100 I HN 0.248 nan 8.210 nan 0.000 0.539 101 K N 8.319 128.716 120.400 -0.005 0.000 2.262 101 K HA 0.361 4.681 4.320 -0.000 0.000 0.282 101 K C -2.298 174.291 176.600 -0.018 0.000 1.066 101 K CA -1.464 54.817 56.287 -0.010 0.000 0.901 101 K CB 0.841 33.335 32.500 -0.010 0.000 1.089 101 K HN 0.278 nan 8.250 nan 0.000 0.476 102 P HA 0.051 nan 4.420 nan 0.000 0.271 102 P C -1.246 176.028 177.300 -0.044 0.000 1.218 102 P CA -0.428 62.648 63.100 -0.041 0.000 0.780 102 P CB 0.565 32.232 31.700 -0.055 0.000 0.901 103 K N 2.897 123.267 120.400 -0.049 0.000 2.284 103 K HA 0.323 4.643 4.320 -0.000 0.000 0.287 103 K C -0.987 175.574 176.600 -0.064 0.000 1.081 103 K CA 0.083 56.341 56.287 -0.048 0.000 0.910 103 K CB -0.577 31.898 32.500 -0.041 0.000 1.088 103 K HN 0.378 nan 8.250 nan 0.000 0.478 104 L N 4.726 125.912 121.223 -0.062 0.000 2.313 104 L HA 0.527 4.867 4.340 -0.000 0.000 0.283 104 L C -0.779 176.054 176.870 -0.063 0.000 1.013 104 L CA -1.361 53.432 54.840 -0.078 0.000 0.816 104 L CB 1.829 43.840 42.059 -0.080 0.000 1.236 104 L HN 0.229 nan 8.230 nan 0.000 0.419 105 V N 1.742 121.614 119.914 -0.071 0.000 2.407 105 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 105 V C -0.712 175.359 176.094 -0.039 0.000 1.018 105 V CA -0.479 61.794 62.300 -0.045 0.000 0.842 105 V CB 1.894 33.695 31.823 -0.037 0.000 0.996 105 V HN 0.625 nan 8.190 nan 0.000 0.426 106 D N 4.322 124.716 120.400 -0.010 0.000 2.392 106 D HA 0.378 5.018 4.640 -0.000 0.000 0.228 106 D C 0.568 176.901 176.300 0.056 0.000 1.074 106 D CA -0.269 53.754 54.000 0.039 0.000 0.838 106 D CB 1.748 42.570 40.800 0.037 0.000 1.067 106 D HN 0.423 nan 8.370 nan 0.000 0.511 107 L N 2.869 124.153 121.223 0.101 0.000 2.591 107 L HA 0.125 4.465 4.340 -0.000 0.000 0.228 107 L C 1.671 178.583 176.870 0.070 0.000 1.133 107 L CA 0.048 54.937 54.840 0.081 0.000 0.880 107 L CB -0.133 41.980 42.059 0.090 0.000 1.033 107 L HN 0.273 nan 8.230 nan 0.000 0.450 108 K N 0.000 120.433 120.400 0.055 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 108 K CB 0.000 32.267 32.500 -0.388 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543