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_F 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 0.000 176.869 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 42.060 42.059 0.001 0.000 0.961 3 I N -2.163 118.408 120.570 0.002 0.000 3.002 3 I HA 0.752 4.922 4.170 0.000 0.000 0.310 3 I C -0.539 175.581 176.117 0.005 0.000 1.087 3 I CA -0.647 60.652 61.300 -0.002 0.000 1.017 3 I CB 2.375 40.376 38.000 0.001 0.000 1.226 3 I HN 0.409 nan 8.210 nan 0.000 0.443 4 S N 2.723 118.419 115.700 -0.007 0.000 2.480 4 S HA 0.696 5.166 4.470 0.000 0.000 0.286 4 S C -0.236 174.401 174.600 0.061 0.000 1.180 4 S CA -0.613 57.593 58.200 0.009 0.000 1.075 4 S CB 1.513 64.664 63.200 -0.081 0.000 0.996 4 S HN 0.660 nan 8.310 nan 0.000 0.487 5 V N 1.327 121.326 119.914 0.141 0.000 3.078 5 V HA 0.688 4.808 4.120 0.000 0.000 0.311 5 V C -0.550 175.691 176.094 0.245 0.000 1.138 5 V CA -1.386 61.017 62.300 0.171 0.000 1.007 5 V CB 1.454 33.328 31.823 0.084 0.000 1.045 5 V HN 0.662 nan 8.190 nan 0.000 0.432 6 L N 3.478 124.802 121.223 0.168 0.000 2.499 6 L HA 0.326 4.666 4.340 0.000 0.000 0.273 6 L C 1.265 178.103 176.870 -0.052 0.000 1.195 6 L CA 1.211 56.025 54.840 -0.044 0.000 0.882 6 L CB 0.585 42.596 42.059 -0.080 0.000 1.133 6 L HN 1.051 nan 8.230 nan 0.000 0.483 7 K N 1.139 121.473 120.400 -0.109 0.000 2.367 7 K HA 0.348 4.668 4.320 0.000 0.000 0.198 7 K C -0.141 176.406 176.600 -0.089 0.000 1.132 7 K CA -0.028 56.219 56.287 -0.066 0.000 0.941 7 K CB 0.354 32.835 32.500 -0.032 0.000 1.052 7 K HN 0.508 nan 8.250 nan 0.000 0.507 8 S N 0.160 115.778 115.700 -0.137 0.000 2.536 8 S HA 0.410 4.880 4.470 0.000 0.000 0.271 8 S C -1.739 172.765 174.600 -0.161 0.000 1.134 8 S CA -0.957 57.171 58.200 -0.121 0.000 0.897 8 S CB 2.198 65.344 63.200 -0.090 0.000 1.094 8 S HN 0.273 nan 8.310 nan 0.000 0.473 9 K N 2.185 122.500 120.400 -0.142 0.000 2.535 9 K HA 0.566 4.886 4.320 0.000 0.000 0.250 9 K C -1.850 174.662 176.600 -0.147 0.000 0.948 9 K CA -0.489 55.699 56.287 -0.166 0.000 0.796 9 K CB 1.054 33.428 32.500 -0.210 0.000 1.216 9 K HN 0.666 nan 8.250 nan 0.000 0.432 10 I N 2.822 123.317 120.570 -0.125 0.000 2.339 10 I HA 0.241 4.411 4.170 0.000 0.000 0.290 10 I C -0.421 175.619 176.117 -0.128 0.000 0.994 10 I CA -0.532 60.713 61.300 -0.093 0.000 1.191 10 I CB 1.992 39.968 38.000 -0.040 0.000 1.343 10 I HN 0.459 nan 8.210 nan 0.000 0.458 11 S N 4.770 120.372 115.700 -0.164 0.000 2.472 11 S HA 0.472 4.942 4.470 0.000 0.000 0.303 11 S C -0.599 174.056 174.600 0.091 0.000 1.099 11 S CA -0.393 57.631 58.200 -0.293 0.000 1.077 11 S CB 0.671 63.532 63.200 -0.564 0.000 1.031 11 S HN 0.596 nan 8.310 nan 0.000 0.487 12 Y N -1.009 119.469 120.300 0.297 0.000 3.568 12 Y HA -0.254 4.296 4.550 0.000 0.000 0.220 12 Y C 0.628 176.589 175.900 0.100 0.000 1.319 12 Y CA 0.285 58.506 58.100 0.201 0.000 1.629 12 Y CB -2.263 36.282 38.460 0.141 0.000 1.515 12 Y HN 0.774 nan 8.280 nan 0.000 0.613 13 A N 0.363 123.279 122.820 0.160 0.000 2.409 13 A HA 0.569 4.889 4.320 0.000 0.000 0.267 13 A C 0.628 178.257 177.584 0.075 0.000 1.127 13 A CA 0.276 52.368 52.037 0.092 0.000 0.795 13 A CB 0.243 19.274 19.000 0.052 0.000 1.061 13 A HN 0.283 nan 8.150 nan 0.000 0.502 14 T N 2.808 117.400 114.554 0.063 0.000 2.767 14 T HA 0.374 4.724 4.350 0.000 0.000 0.288 14 T C 0.226 174.937 174.700 0.018 0.000 0.963 14 T CA -0.386 61.741 62.100 0.044 0.000 1.019 14 T CB 1.045 69.942 68.868 0.047 0.000 0.923 14 T HN 0.415 nan 8.240 nan 0.000 0.468 15 V N 4.598 124.515 119.914 0.005 0.000 2.493 15 V HA 0.081 4.201 4.120 0.000 0.000 0.292 15 V C 1.756 177.848 176.094 -0.004 0.000 1.016 15 V CA 0.583 62.878 62.300 -0.008 0.000 1.097 15 V CB 0.422 32.234 31.823 -0.019 0.000 0.947 15 V HN 1.181 nan 8.190 nan 0.000 0.479 16 T N 0.894 115.445 114.554 -0.005 0.000 2.990 16 T HA 0.425 4.775 4.350 0.000 0.000 0.250 16 T C 0.642 175.341 174.700 -0.002 0.000 1.041 16 T CA 0.443 62.542 62.100 -0.000 0.000 1.010 16 T CB 0.571 69.441 68.868 0.003 0.000 1.003 16 T HN 0.999 nan 8.240 nan 0.000 0.499 17 G N 0.904 109.699 108.800 -0.009 0.000 2.673 17 G HA2 0.593 4.553 3.960 0.000 0.000 0.292 17 G HA3 0.593 4.553 3.960 0.000 0.000 0.292 17 G C -2.233 172.655 174.900 -0.019 0.000 1.450 17 G CA -1.227 43.870 45.100 -0.006 0.000 0.837 17 G HN 0.514 nan 8.290 nan 0.000 0.505 18 K N 0.046 120.438 120.400 -0.014 0.000 2.542 18 K HA 0.665 4.985 4.320 0.000 0.000 0.259 18 K C -2.244 174.351 176.600 -0.009 0.000 0.932 18 K CA -1.041 55.228 56.287 -0.030 0.000 0.820 18 K CB 3.113 35.588 32.500 -0.041 0.000 1.345 18 K HN 0.353 nan 8.250 nan 0.000 0.432 19 D N 3.275 123.667 120.400 -0.013 0.000 2.330 19 D HA 0.115 4.755 4.640 0.000 0.000 0.249 19 D C 0.040 176.333 176.300 -0.012 0.000 1.306 19 D CA -0.610 53.412 54.000 0.037 0.000 0.956 19 D CB 1.529 42.414 40.800 0.142 0.000 1.261 19 D HN 0.523 nan 8.370 nan 0.000 0.544 20 L N 3.122 124.269 121.223 -0.127 0.000 2.017 20 L HA 0.152 4.492 4.340 0.000 0.000 0.208 20 L C 0.603 177.250 176.870 -0.371 0.000 1.073 20 L CA 1.763 56.395 54.840 -0.347 0.000 0.745 20 L CB -0.401 41.287 42.059 -0.619 0.000 0.894 20 L HN 0.282 nan 8.230 nan 0.000 0.432 21 F N -0.256 119.741 119.950 0.078 0.000 2.660 21 F HA 0.181 4.708 4.527 0.000 0.000 0.342 21 F C -0.027 175.834 175.800 0.101 0.000 1.195 21 F CA -0.977 57.068 58.000 0.074 0.000 1.300 21 F CB -1.362 37.661 39.000 0.039 0.000 1.616 21 F HN -0.047 nan 8.300 nan 0.000 0.592 22 Y N 0.875 121.228 120.300 0.088 0.000 2.425 22 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 22 Y C -0.016 175.935 175.900 0.084 0.000 1.157 22 Y CA -0.378 57.762 58.100 0.066 0.000 1.372 22 Y CB 0.503 38.977 38.460 0.023 0.000 1.253 22 Y HN 0.065 nan 8.280 nan 0.000 0.536 26 I N 2.312 122.621 120.570 -0.436 0.000 2.436 26 I HA 0.585 4.755 4.170 0.000 0.000 0.289 26 I C -0.861 175.118 176.117 -0.231 0.000 1.010 26 I CA -0.295 60.843 61.300 -0.269 0.000 1.098 26 I CB 1.859 39.755 38.000 -0.174 0.000 1.266 26 I HN 0.584 nan 8.210 nan 0.000 0.434 27 T N 8.253 122.697 114.554 -0.184 0.000 2.744 27 T HA 0.553 4.903 4.350 0.000 0.000 0.291 27 T C -0.205 174.455 174.700 -0.066 0.000 0.957 27 T CA -0.159 61.872 62.100 -0.114 0.000 1.002 27 T CB 0.548 69.362 68.868 -0.091 0.000 0.919 27 T HN 0.320 nan 8.240 nan 0.000 0.468 28 I N 2.464 123.008 120.570 -0.043 0.000 2.498 28 I HA 0.239 4.409 4.170 0.000 0.000 0.290 28 I C 0.125 176.237 176.117 -0.009 0.000 1.032 28 I CA -1.136 60.149 61.300 -0.025 0.000 1.073 28 I CB 1.799 39.784 38.000 -0.025 0.000 1.251 28 I HN 0.505 nan 8.210 nan 0.000 0.426 29 D N 4.245 124.642 120.400 -0.004 0.000 2.923 29 D HA -0.128 4.512 4.640 0.000 0.000 0.220 29 D C 1.348 177.650 176.300 0.003 0.000 1.099 29 D CA 0.598 54.599 54.000 0.003 0.000 0.807 29 D CB 0.985 41.788 40.800 0.004 0.000 1.155 29 D HN 0.688 nan 8.370 nan 0.000 0.524 30 S N 3.325 119.029 115.700 0.007 0.000 2.442 30 S HA -0.160 4.310 4.470 0.000 0.000 0.236 30 S C 1.376 175.979 174.600 0.005 0.000 1.007 30 S CA 0.507 58.712 58.200 0.008 0.000 0.965 30 S CB 0.038 63.245 63.200 0.012 0.000 0.773 30 S HN 0.535 nan 8.310 nan 0.000 0.504 31 E N 1.228 121.431 120.200 0.004 0.000 2.152 31 E HA 0.161 4.511 4.350 0.000 0.000 0.192 31 E C 1.117 177.717 176.600 -0.000 0.000 0.983 31 E CA 0.263 56.664 56.400 0.003 0.000 0.818 31 E CB -0.279 29.423 29.700 0.003 0.000 0.758 31 E HN 0.618 nan 8.360 nan 0.000 0.467 35 Q N 0.401 120.196 119.800 -0.009 0.000 2.124 35 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 35 Q C 1.555 177.543 176.000 -0.019 0.000 0.977 35 Q CA 1.791 57.586 55.803 -0.013 0.000 0.850 35 Q CB 0.052 28.783 28.738 -0.012 0.000 0.901 35 Q HN 0.414 nan 8.270 nan 0.000 0.429 36 A N 0.716 123.523 122.820 -0.022 0.000 2.275 36 A HA 0.014 4.334 4.320 0.000 0.000 0.212 36 A C 0.541 178.107 177.584 -0.030 0.000 1.201 36 A CA 0.300 52.318 52.037 -0.033 0.000 0.843 36 A CB -0.094 18.883 19.000 -0.039 0.000 0.873 36 A HN 0.502 nan 8.150 nan 0.000 0.492 37 N N -0.912 117.776 118.700 -0.020 0.000 2.727 37 N HA -0.161 4.579 4.740 0.000 0.000 0.249 37 N C -0.701 174.800 175.510 -0.014 0.000 1.048 37 N CA 0.730 53.771 53.050 -0.015 0.000 0.714 37 N CB -1.809 36.668 38.487 -0.017 0.000 0.959 37 N HN 0.540 nan 8.380 nan 0.000 0.544 38 I N 1.326 121.888 120.570 -0.013 0.000 2.359 38 I HA 0.390 4.560 4.170 0.000 0.000 0.294 38 I C 1.111 177.230 176.117 0.004 0.000 0.987 38 I CA -1.089 60.207 61.300 -0.007 0.000 1.225 38 I CB 0.958 38.950 38.000 -0.013 0.000 1.366 38 I HN 0.182 nan 8.210 nan 0.000 0.466 39 I N 1.851 122.429 120.570 0.013 0.000 2.793 39 I HA 0.514 4.684 4.170 0.000 0.000 0.313 39 I C 0.113 176.250 176.117 0.034 0.000 0.998 39 I CA -0.789 60.523 61.300 0.020 0.000 1.140 39 I CB 1.321 39.332 38.000 0.019 0.000 1.327 39 I HN 0.542 nan 8.210 nan 0.000 0.491 40 E N 3.206 123.430 120.200 0.039 0.000 2.452 40 E HA -0.022 4.328 4.350 0.000 0.000 0.261 40 E C -0.157 176.487 176.600 0.073 0.000 0.987 40 E CA 0.406 56.843 56.400 0.060 0.000 0.926 40 E CB 0.162 29.896 29.700 0.056 0.000 0.934 40 E HN 0.828 nan 8.360 nan 0.000 0.452 41 N N 1.708 120.486 118.700 0.129 0.000 2.948 41 N HA -0.227 4.513 4.740 0.000 0.000 0.239 41 N C -0.624 174.954 175.510 0.113 0.000 0.954 41 N CA 1.188 54.322 53.050 0.139 0.000 0.941 41 N CB -1.089 37.415 38.487 0.028 0.000 1.101 41 N HN 0.706 nan 8.380 nan 0.000 0.579 42 E N 1.694 121.953 120.200 0.098 0.000 2.384 42 E HA 0.090 4.440 4.350 0.000 0.000 0.266 42 E C 0.307 176.970 176.600 0.104 0.000 1.012 42 E CA -0.201 56.245 56.400 0.076 0.000 0.901 42 E CB 0.655 30.384 29.700 0.048 0.000 0.967 42 E HN 0.077 nan 8.360 nan 0.000 0.435 43 K N 3.425 123.881 120.400 0.093 0.000 2.350 43 K HA 0.175 4.495 4.320 0.000 0.000 0.279 43 K C -0.743 175.906 176.600 0.081 0.000 1.027 43 K CA -0.446 55.902 56.287 0.103 0.000 0.969 43 K CB 0.563 33.118 32.500 0.092 0.000 0.954 43 K HN 0.370 nan 8.250 nan 0.000 0.474 44 V N 0.699 120.654 119.914 0.069 0.000 3.078 44 V HA 0.402 4.522 4.120 0.000 0.000 0.311 44 V C -1.100 175.029 176.094 0.059 0.000 1.138 44 V CA -1.155 61.173 62.300 0.046 0.000 1.007 44 V CB 1.645 33.472 31.823 0.006 0.000 1.045 44 V HN 0.893 nan 8.190 nan 0.000 0.432 45 Q N 1.408 121.251 119.800 0.072 0.000 2.257 45 Q HA 0.706 5.046 4.340 0.000 0.000 0.255 45 Q C -1.618 174.404 176.000 0.037 0.000 0.920 45 Q CA -0.581 55.270 55.803 0.080 0.000 0.927 45 Q CB 1.970 30.808 28.738 0.167 0.000 1.229 45 Q HN 0.805 nan 8.270 nan 0.000 0.433 46 V N 5.136 125.061 119.914 0.017 0.000 2.409 46 V HA 0.461 4.581 4.120 0.000 0.000 0.291 46 V C -0.388 175.700 176.094 -0.011 0.000 1.020 46 V CA -0.704 61.595 62.300 -0.003 0.000 0.848 46 V CB 1.442 33.247 31.823 -0.029 0.000 0.990 46 V HN 0.654 nan 8.190 nan 0.000 0.430 47 V N 1.650 121.553 119.914 -0.018 0.000 2.735 47 V HA 0.715 4.835 4.120 0.000 0.000 0.310 47 V C -0.588 175.423 176.094 -0.140 0.000 1.061 47 V CA -0.703 61.560 62.300 -0.062 0.000 0.913 47 V CB 2.139 33.936 31.823 -0.043 0.000 1.005 47 V HN 0.745 nan 8.190 nan 0.000 0.428 48 N N 3.008 121.619 118.700 -0.148 0.000 2.446 48 N HA 0.420 5.160 4.740 0.000 0.000 0.265 48 N C 0.276 175.665 175.510 -0.201 0.000 0.975 48 N CA -0.530 52.424 53.050 -0.160 0.000 0.928 48 N CB 1.806 40.233 38.487 -0.100 0.000 1.160 48 N HN 0.736 nan 8.380 nan 0.000 0.495 49 L N 3.398 124.462 121.223 -0.265 0.000 2.217 49 L HA 0.048 4.388 4.340 0.000 0.000 0.211 49 L C 2.010 178.802 176.870 -0.130 0.000 1.107 49 L CA 0.970 55.658 54.840 -0.252 0.000 0.783 49 L CB -0.256 41.626 42.059 -0.295 0.000 0.919 49 L HN 0.615 nan 8.230 nan 0.000 0.442 50 N N 0.135 118.778 118.700 -0.096 0.000 2.173 50 N HA -0.116 4.624 4.740 0.000 0.000 0.184 50 N C 1.043 176.521 175.510 -0.054 0.000 1.025 50 N CA 1.490 54.505 53.050 -0.058 0.000 0.852 50 N CB -0.085 38.377 38.487 -0.042 0.000 0.998 50 N HN 0.468 nan 8.380 nan 0.000 0.427 51 N N -0.784 117.879 118.700 -0.061 0.000 2.184 51 N HA 0.102 4.842 4.740 0.000 0.000 0.206 51 N C 1.020 176.498 175.510 -0.053 0.000 1.151 51 N CA 0.754 53.774 53.050 -0.050 0.000 0.878 51 N CB 0.444 38.906 38.487 -0.043 0.000 1.014 51 N HN 0.188 nan 8.380 nan 0.000 0.512 52 G N -0.183 108.574 108.800 -0.071 0.000 2.184 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 52 G C -0.322 174.542 174.900 -0.059 0.000 0.975 52 G CA 0.281 45.340 45.100 -0.069 0.000 0.642 52 G HN 0.402 nan 8.290 nan 0.000 0.536 53 E N 0.589 120.755 120.200 -0.057 0.000 2.413 53 E HA 0.338 4.688 4.350 0.000 0.000 0.263 53 E C 0.783 177.356 176.600 -0.045 0.000 1.015 53 E CA 0.382 56.755 56.400 -0.046 0.000 0.916 53 E CB 0.466 30.139 29.700 -0.045 0.000 0.947 53 E HN 0.564 nan 8.360 nan 0.000 0.440 54 R N 1.992 122.474 120.500 -0.031 0.000 2.532 54 R HA 0.537 4.877 4.340 0.000 0.000 0.297 54 R C -0.629 175.663 176.300 -0.012 0.000 0.984 54 R CA -0.763 55.326 56.100 -0.018 0.000 0.884 54 R CB 1.000 31.295 30.300 -0.008 0.000 1.182 54 R HN 0.303 nan 8.270 nan 0.000 0.442 55 L N -1.925 119.294 121.223 -0.007 0.000 2.568 55 L HA 0.638 4.978 4.340 0.000 0.000 0.257 55 L C -1.064 175.811 176.870 0.008 0.000 1.024 55 L CA -0.913 53.924 54.840 -0.005 0.000 0.854 55 L CB 2.011 44.058 42.059 -0.021 0.000 1.460 55 L HN 0.457 nan 8.230 nan 0.000 0.409 56 E N -0.005 120.203 120.200 0.014 0.000 2.199 56 E HA 0.734 5.084 4.350 0.000 0.000 0.269 56 E C -1.063 175.553 176.600 0.026 0.000 0.899 56 E CA -0.686 55.733 56.400 0.031 0.000 0.772 56 E CB 2.388 32.114 29.700 0.044 0.000 1.155 56 E HN 0.805 nan 8.360 nan 0.000 0.408 57 T N 0.944 115.514 114.554 0.026 0.000 2.626 57 T HA 0.447 4.798 4.350 0.000 0.000 0.299 57 T C -1.928 172.819 174.700 0.078 0.000 1.181 57 T CA -0.600 61.515 62.100 0.025 0.000 1.053 57 T CB 0.581 69.393 68.868 -0.093 0.000 1.566 57 T HN 0.442 nan 8.240 nan 0.000 0.486 58 Y N -0.574 119.714 120.300 -0.020 0.000 2.587 58 Y HA 0.861 5.411 4.550 -0.000 0.000 0.337 58 Y C -0.965 174.917 175.900 -0.030 0.000 1.065 58 Y CA -1.274 56.817 58.100 -0.015 0.000 1.126 58 Y CB 0.635 39.091 38.460 -0.006 0.000 1.279 58 Y HN 0.311 nan 8.280 nan 0.000 0.489 59 V N 3.856 123.811 119.914 0.068 0.000 2.439 59 V HA 0.353 4.473 4.120 0.000 0.000 0.282 59 V C -0.056 176.066 176.094 0.047 0.000 1.039 59 V CA -0.658 61.630 62.300 -0.020 0.000 0.913 59 V CB 0.994 32.829 31.823 0.019 0.000 0.983 59 V HN 0.677 nan 8.190 nan 0.000 0.460 60 I N 4.281 124.823 120.570 -0.046 0.000 2.441 60 I HA 0.389 4.559 4.170 0.000 0.000 0.295 60 I C 0.321 176.447 176.117 0.014 0.000 0.994 60 I CA -0.705 60.607 61.300 0.020 0.000 1.144 60 I CB 1.612 39.590 38.000 -0.038 0.000 1.314 60 I HN 0.481 nan 8.210 nan 0.000 0.445 61 K N 3.856 124.282 120.400 0.043 0.000 2.416 61 K HA 0.297 4.617 4.320 0.000 0.000 0.283 61 K C 0.280 176.897 176.600 0.029 0.000 1.037 61 K CA -0.118 56.188 56.287 0.031 0.000 0.995 61 K CB 0.813 33.335 32.500 0.037 0.000 0.938 61 K HN 0.832 nan 8.250 nan 0.000 0.475 62 G N 2.118 110.928 108.800 0.016 0.000 2.488 62 G HA2 0.142 4.102 3.960 0.000 0.000 0.318 62 G HA3 0.142 4.102 3.960 0.000 0.000 0.318 62 G C -0.590 174.321 174.900 0.019 0.000 1.188 62 G CA -0.594 44.517 45.100 0.018 0.000 0.944 62 G HN 0.480 nan 8.290 nan 0.000 0.495 63 E N 1.227 121.439 120.200 0.020 0.000 2.384 63 E HA 0.101 4.451 4.350 0.000 0.000 0.266 63 E C -2.005 174.603 176.600 0.013 0.000 1.012 63 E CA -1.180 55.231 56.400 0.018 0.000 0.901 63 E CB 1.085 30.797 29.700 0.018 0.000 0.967 63 E HN 0.196 nan 8.360 nan 0.000 0.435 64 P HA -0.030 nan 4.420 nan 0.000 0.265 64 P C -0.501 176.804 177.300 0.009 0.000 1.193 64 P CA 0.278 63.383 63.100 0.010 0.000 0.765 64 P CB 0.216 31.921 31.700 0.009 0.000 0.823 65 N N -0.239 118.465 118.700 0.007 0.000 2.828 65 N HA -0.210 4.530 4.740 0.000 0.000 0.248 65 N C 0.838 176.352 175.510 0.008 0.000 1.044 65 N CA 1.058 54.112 53.050 0.007 0.000 0.851 65 N CB -1.907 36.583 38.487 0.006 0.000 1.136 65 N HN 0.551 nan 8.380 nan 0.000 0.572 66 S N 0.174 115.879 115.700 0.009 0.000 2.461 66 S HA -0.006 4.464 4.470 0.000 0.000 0.228 66 S C 0.896 175.502 174.600 0.009 0.000 1.005 66 S CA 0.909 59.114 58.200 0.010 0.000 0.942 66 S CB -0.015 63.191 63.200 0.011 0.000 0.776 66 S HN 0.403 nan 8.310 nan 0.000 0.514 67 K N 0.462 120.867 120.400 0.008 0.000 3.274 67 K HA -0.129 4.191 4.320 0.000 0.000 0.300 67 K C -0.579 176.025 176.600 0.007 0.000 1.230 67 K CA 1.001 57.293 56.287 0.009 0.000 0.884 67 K CB -2.746 29.761 32.500 0.011 0.000 1.242 67 K HN 0.492 nan 8.250 nan 0.000 0.467 68 T N 1.920 116.477 114.554 0.005 0.000 2.908 68 T HA 0.156 4.506 4.350 0.000 0.000 0.301 68 T C 0.389 175.086 174.700 -0.006 0.000 1.019 68 T CA 0.203 62.304 62.100 0.001 0.000 1.152 68 T CB 0.534 69.404 68.868 0.003 0.000 0.966 68 T HN 0.103 nan 8.240 nan 0.000 0.540 69 I N 3.020 123.583 120.570 -0.010 0.000 2.503 69 I HA 0.512 4.682 4.170 0.000 0.000 0.282 69 I C -0.124 175.973 176.117 -0.034 0.000 1.059 69 I CA -0.780 60.506 61.300 -0.022 0.000 1.081 69 I CB 0.888 38.882 38.000 -0.011 0.000 1.210 69 I HN 0.665 nan 8.210 nan 0.000 0.450 70 A N 7.467 130.253 122.820 -0.056 0.000 2.374 70 A HA 0.805 5.125 4.320 0.000 0.000 0.305 70 A C -1.104 176.412 177.584 -0.115 0.000 1.053 70 A CA -0.521 51.475 52.037 -0.068 0.000 0.726 70 A CB 1.758 20.727 19.000 -0.052 0.000 1.229 70 A HN 0.490 nan 8.150 nan 0.000 0.431 71 L N 3.389 124.546 121.223 -0.110 0.000 2.272 71 L HA 0.422 4.762 4.340 0.000 0.000 0.289 71 L C -0.531 176.244 176.870 -0.160 0.000 1.032 71 L CA -0.196 54.558 54.840 -0.143 0.000 0.810 71 L CB 0.867 42.860 42.059 -0.109 0.000 1.205 71 L HN 0.706 nan 8.230 nan 0.000 0.422 72 N N 1.772 120.327 118.700 -0.241 0.000 2.362 72 N HA 0.696 5.436 4.740 0.000 0.000 0.299 72 N C 0.433 175.823 175.510 -0.200 0.000 1.170 72 N CA 0.160 53.052 53.050 -0.264 0.000 0.825 72 N CB 2.454 40.548 38.487 -0.654 0.000 1.299 72 N HN 0.769 nan 8.380 nan 0.000 0.502 73 G N 1.211 109.951 108.800 -0.100 0.000 2.598 73 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 73 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 73 G C -1.991 172.839 174.900 -0.116 0.000 1.302 73 G CA -0.489 44.569 45.100 -0.070 0.000 0.903 73 G HN 0.443 nan 8.290 nan 0.000 0.575 74 P HA 0.065 nan 4.420 nan 0.000 0.221 74 P C 2.115 179.363 177.300 -0.087 0.000 1.145 74 P CA 2.645 65.693 63.100 -0.087 0.000 0.795 74 P CB -0.213 31.459 31.700 -0.047 0.000 0.775 75 A N 0.245 123.010 122.820 -0.092 0.000 2.024 75 A HA -0.132 4.188 4.320 0.000 0.000 0.220 75 A C 2.261 179.789 177.584 -0.094 0.000 1.164 75 A CA 1.791 53.773 52.037 -0.092 0.000 0.643 75 A CB -1.479 17.453 19.000 -0.113 0.000 0.806 75 A HN 0.208 nan 8.150 nan 0.000 0.451 76 A N 0.021 122.776 122.820 -0.108 0.000 1.978 76 A HA -0.195 4.125 4.320 0.000 0.000 0.220 76 A C 2.139 179.673 177.584 -0.084 0.000 1.170 76 A CA 1.482 53.460 52.037 -0.099 0.000 0.636 76 A CB -0.465 18.467 19.000 -0.114 0.000 0.810 76 A HN 0.572 nan 8.150 nan 0.000 0.448 77 R N -1.018 119.431 120.500 -0.085 0.000 2.285 77 R HA 0.021 4.361 4.340 0.000 0.000 0.213 77 R C 0.840 177.108 176.300 -0.052 0.000 1.068 77 R CA 0.534 56.595 56.100 -0.066 0.000 1.004 77 R CB -0.002 30.259 30.300 -0.064 0.000 0.873 77 R HN 0.289 nan 8.270 nan 0.000 0.467 78 R N -0.020 120.447 120.500 -0.055 0.000 2.507 78 R HA 0.144 4.484 4.340 0.000 0.000 0.298 78 R C 0.261 176.531 176.300 -0.049 0.000 0.999 78 R CA 0.095 56.166 56.100 -0.048 0.000 1.082 78 R CB 0.214 30.484 30.300 -0.048 0.000 1.246 78 R HN 0.241 nan 8.270 nan 0.000 0.553 79 C N -1.944 117.327 119.300 -0.049 0.000 3.320 79 C HA 0.708 5.168 4.460 0.000 0.000 0.335 79 C C -1.280 173.687 174.990 -0.038 0.000 1.430 79 C CA -0.906 58.085 59.018 -0.045 0.000 1.271 79 C CB 2.675 30.385 27.740 -0.050 0.000 1.609 79 C HN 0.105 nan 8.230 nan 0.000 0.457 80 E N 0.355 120.536 120.200 -0.032 0.000 2.393 80 E HA 0.538 4.888 4.350 0.000 0.000 0.273 80 E C -0.695 175.893 176.600 -0.020 0.000 0.918 80 E CA -0.629 55.757 56.400 -0.024 0.000 0.773 80 E CB 2.099 31.788 29.700 -0.019 0.000 1.275 80 E HN 0.786 nan 8.360 nan 0.000 0.451 81 I N 1.113 121.674 120.570 -0.015 0.000 2.775 81 I HA -0.000 4.170 4.170 0.000 0.000 0.290 81 I C 1.492 177.605 176.117 -0.006 0.000 1.203 81 I CA 1.758 63.052 61.300 -0.010 0.000 1.433 81 I CB 0.031 38.028 38.000 -0.005 0.000 1.354 81 I HN 0.895 nan 8.210 nan 0.000 0.579 82 G N 3.822 112.620 108.800 -0.002 0.000 2.217 82 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 82 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 82 G C 0.049 174.951 174.900 0.004 0.000 0.990 82 G CA -0.282 44.820 45.100 0.004 0.000 0.627 82 G HN 0.602 nan 8.290 nan 0.000 0.522 83 D N 1.406 121.802 120.400 -0.007 0.000 2.423 83 D HA 0.409 5.049 4.640 0.000 0.000 0.238 83 D C 0.851 177.147 176.300 -0.007 0.000 1.142 83 D CA 0.530 54.521 54.000 -0.015 0.000 0.884 83 D CB 0.477 41.258 40.800 -0.032 0.000 1.199 83 D HN 0.513 nan 8.370 nan 0.000 0.438 84 Q N 1.126 120.920 119.800 -0.011 0.000 2.278 84 Q HA 0.528 4.868 4.340 0.000 0.000 0.257 84 Q C -0.485 175.464 176.000 -0.086 0.000 0.928 84 Q CA -0.509 55.297 55.803 0.006 0.000 0.932 84 Q CB 1.565 30.349 28.738 0.076 0.000 1.221 84 Q HN 0.290 nan 8.270 nan 0.000 0.434 85 L N 1.936 123.131 121.223 -0.047 0.000 2.333 85 L HA 0.602 4.942 4.340 0.000 0.000 0.269 85 L C -0.857 176.051 176.870 0.063 0.000 1.010 85 L CA -0.987 53.814 54.840 -0.066 0.000 0.818 85 L CB 0.981 43.027 42.059 -0.021 0.000 1.306 85 L HN 0.452 nan 8.230 nan 0.000 0.430 86 F N 1.903 121.762 119.950 -0.153 0.000 2.450 86 F HA 0.589 5.116 4.527 0.000 0.000 0.332 86 F C 0.084 175.821 175.800 -0.105 0.000 1.093 86 F CA -1.401 56.505 58.000 -0.156 0.000 1.003 86 F CB 1.471 40.368 39.000 -0.172 0.000 1.151 86 F HN 0.136 nan 8.300 nan 0.000 0.474 87 I N 4.632 125.246 120.570 0.073 0.000 2.418 87 I HA 0.441 4.611 4.170 0.000 0.000 0.287 87 I C -0.747 175.340 176.117 -0.048 0.000 1.008 87 I CA -0.239 61.064 61.300 0.005 0.000 1.104 87 I CB 1.745 39.737 38.000 -0.013 0.000 1.264 87 I HN 0.366 nan 8.210 nan 0.000 0.438 88 I N 5.242 125.771 120.570 -0.068 0.000 2.509 88 I HA 0.418 4.588 4.170 0.000 0.000 0.293 88 I C -0.198 175.786 176.117 -0.222 0.000 1.020 88 I CA -0.321 60.868 61.300 -0.185 0.000 1.088 88 I CB 2.297 40.177 38.000 -0.199 0.000 1.267 88 I HN 0.592 nan 8.210 nan 0.000 0.430 89 S N 4.768 120.288 115.700 -0.301 0.000 2.513 89 S HA 0.728 5.198 4.470 0.000 0.000 0.299 89 S C -1.202 173.176 174.600 -0.370 0.000 1.087 89 S CA -0.666 57.407 58.200 -0.212 0.000 1.012 89 S CB 1.419 64.565 63.200 -0.090 0.000 1.044 89 S HN 0.398 nan 8.310 nan 0.000 0.485 90 Y N 0.303 120.605 120.300 0.002 0.000 2.549 90 Y HA 0.759 5.309 4.550 0.000 0.000 0.339 90 Y C 0.687 176.589 175.900 0.002 0.000 1.053 90 Y CA -0.715 57.386 58.100 0.001 0.000 1.105 90 Y CB 2.415 40.876 38.460 0.002 0.000 1.258 90 Y HN 0.813 nan 8.280 nan 0.000 0.478 91 T N 1.257 115.914 114.554 0.173 0.000 2.893 91 T HA 0.351 4.701 4.350 0.000 0.000 0.293 91 T C -1.280 173.469 174.700 0.082 0.000 1.027 91 T CA -0.736 61.422 62.100 0.096 0.000 0.988 91 T CB 0.939 69.840 68.868 0.055 0.000 1.043 91 T HN 0.634 nan 8.240 nan 0.000 0.461 92 Q N 2.335 122.166 119.800 0.052 0.000 2.279 92 Q HA 0.582 4.922 4.340 0.000 0.000 0.256 92 Q C -0.346 175.669 176.000 0.025 0.000 0.937 92 Q CA -0.676 55.145 55.803 0.031 0.000 0.933 92 Q CB 1.447 30.196 28.738 0.019 0.000 1.189 92 Q HN 0.614 nan 8.270 nan 0.000 0.417 93 V N -0.995 118.933 119.914 0.022 0.000 2.962 93 V HA 0.448 4.568 4.120 0.000 0.000 0.313 93 V C -0.759 175.342 176.094 0.012 0.000 1.099 93 V CA -1.235 61.076 62.300 0.017 0.000 0.971 93 V CB 2.182 34.017 31.823 0.020 0.000 1.028 93 V HN 0.621 nan 8.190 nan 0.000 0.430 94 D N 4.317 124.722 120.400 0.009 0.000 2.338 94 D HA 0.344 4.984 4.640 0.000 0.000 0.255 94 D C -1.396 174.909 176.300 0.007 0.000 1.237 94 D CA -1.927 52.077 54.000 0.007 0.000 0.883 94 D CB 1.928 42.731 40.800 0.005 0.000 1.087 94 D HN 0.533 nan 8.370 nan 0.000 0.485 95 P HA -0.081 nan 4.420 nan 0.000 0.237 95 P C 1.048 178.351 177.300 0.006 0.000 1.178 95 P CA 0.659 63.763 63.100 0.007 0.000 0.766 95 P CB -0.052 31.652 31.700 0.007 0.000 0.876 96 T N -3.838 110.718 114.554 0.005 0.000 3.055 96 T HA 0.064 4.414 4.350 0.000 0.000 0.265 96 T C 1.304 176.006 174.700 0.004 0.000 1.111 96 T CA 0.294 62.396 62.100 0.004 0.000 1.118 96 T CB -0.895 67.975 68.868 0.003 0.000 0.909 96 T HN 0.120 nan 8.240 nan 0.000 0.501 97 R N 1.393 121.896 120.500 0.005 0.000 2.649 97 R HA 0.700 5.040 4.340 0.000 0.000 0.270 97 R C 0.526 176.829 176.300 0.005 0.000 1.105 97 R CA 0.164 56.267 56.100 0.005 0.000 1.193 97 R CB -1.191 29.112 30.300 0.005 0.000 1.120 97 R HN 0.790 nan 8.270 nan 0.000 0.561 98 E N 1.294 121.497 120.200 0.004 0.000 2.437 98 E HA 0.153 4.504 4.350 0.000 0.000 0.263 98 E C -0.253 176.350 176.600 0.005 0.000 1.030 98 E CA 0.143 56.546 56.400 0.004 0.000 0.934 98 E CB -0.051 29.651 29.700 0.003 0.000 0.943 98 E HN 0.740 nan 8.360 nan 0.000 0.444 99 N N 0.680 119.383 118.700 0.005 0.000 2.479 99 N HA 0.133 4.873 4.740 0.000 0.000 0.257 99 N C -0.042 175.471 175.510 0.005 0.000 1.232 99 N CA -0.414 52.640 53.050 0.006 0.000 0.920 99 N CB 0.501 38.992 38.487 0.006 0.000 1.105 99 N HN 0.553 nan 8.380 nan 0.000 0.444 100 I N 1.261 121.836 120.570 0.008 0.000 2.416 100 I HA 0.054 4.224 4.170 0.000 0.000 0.288 100 I C 0.876 176.992 176.117 -0.001 0.000 1.051 100 I CA -0.081 61.222 61.300 0.005 0.000 1.375 100 I CB 0.200 38.206 38.000 0.010 0.000 1.407 100 I HN 0.378 nan 8.210 nan 0.000 0.516 101 K N 8.741 129.138 120.400 -0.006 0.000 2.267 101 K HA 0.384 4.704 4.320 0.000 0.000 0.282 101 K C -2.364 174.225 176.600 -0.019 0.000 1.078 101 K CA -1.389 54.891 56.287 -0.011 0.000 0.903 101 K CB 0.881 33.374 32.500 -0.010 0.000 1.111 101 K HN 0.270 nan 8.250 nan 0.000 0.475 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -1.162 176.111 177.300 -0.045 0.000 1.218 102 P CA -0.409 62.665 63.100 -0.043 0.000 0.780 102 P CB 0.598 32.264 31.700 -0.057 0.000 0.901 103 K N 2.958 123.328 120.400 -0.050 0.000 2.285 103 K HA 0.327 4.647 4.320 0.000 0.000 0.286 103 K C -0.887 175.675 176.600 -0.063 0.000 1.072 103 K CA 0.058 56.317 56.287 -0.047 0.000 0.913 103 K CB -0.514 31.962 32.500 -0.040 0.000 1.067 103 K HN 0.380 nan 8.250 nan 0.000 0.479 104 L N 4.632 125.819 121.223 -0.060 0.000 2.322 104 L HA 0.544 4.884 4.340 0.000 0.000 0.281 104 L C -0.824 176.010 176.870 -0.061 0.000 1.014 104 L CA -1.358 53.437 54.840 -0.076 0.000 0.815 104 L CB 1.866 43.878 42.059 -0.078 0.000 1.247 104 L HN 0.244 nan 8.230 nan 0.000 0.421 105 V N 1.740 121.614 119.914 -0.067 0.000 2.409 105 V HA 0.286 4.406 4.120 0.000 0.000 0.290 105 V C -0.755 175.317 176.094 -0.037 0.000 1.017 105 V CA -0.507 61.767 62.300 -0.042 0.000 0.841 105 V CB 1.887 33.690 31.823 -0.034 0.000 1.003 105 V HN 0.639 nan 8.190 nan 0.000 0.426 106 D N 4.320 124.713 120.400 -0.011 0.000 2.349 106 D HA 0.396 5.036 4.640 0.000 0.000 0.232 106 D C 0.525 176.856 176.300 0.051 0.000 1.071 106 D CA -0.265 53.754 54.000 0.033 0.000 0.832 106 D CB 1.941 42.760 40.800 0.032 0.000 1.086 106 D HN 0.429 nan 8.370 nan 0.000 0.504 107 L N 3.002 124.283 121.223 0.097 0.000 2.567 107 L HA 0.144 4.484 4.340 0.000 0.000 0.225 107 L C 1.576 178.485 176.870 0.064 0.000 1.119 107 L CA -0.042 54.844 54.840 0.076 0.000 0.871 107 L CB -0.086 42.026 42.059 0.088 0.000 1.036 107 L HN 0.257 nan 8.230 nan 0.000 0.459 108 K N 0.000 120.431 120.400 0.052 0.000 2.780 108 K HA 0.000 4.320 4.320 0.000 0.000 0.191 108 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 108 K CB 0.000 32.279 32.500 -0.367 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543