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 3jtz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTDAKIRTL KPSDKPFKVS DSHGLYLLVK PGGSRHWYLK YRISGKESRI DATA SEQUENCE ALGAYPAISL SDARQQREGI RKMLALN 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.642 174.600 0.070 0.000 0.000 2 S CA 0.000 58.234 58.200 0.057 0.000 0.000 2 S CB 0.000 63.228 63.200 0.047 0.000 0.000 3 L N 1.686 122.964 121.223 0.091 0.000 2.352 3 L HA 0.845 5.185 4.340 0.001 0.000 0.269 3 L C 0.505 177.426 176.870 0.085 0.000 1.034 3 L CA -0.581 54.319 54.840 0.101 0.000 0.806 3 L CB 1.978 44.133 42.059 0.161 0.000 1.244 3 L HN 1.079 nan 8.230 nan 0.000 0.447 4 T N -4.142 110.460 114.554 0.079 0.000 2.901 4 T HA 0.211 4.561 4.350 0.001 0.000 0.293 4 T C 0.212 174.966 174.700 0.091 0.000 1.084 4 T CA -0.695 61.452 62.100 0.078 0.000 1.008 4 T CB 1.989 70.892 68.868 0.059 0.000 1.170 4 T HN 0.578 nan 8.240 nan 0.000 0.509 5 D N 0.764 121.230 120.400 0.110 0.000 2.144 5 D HA -0.043 4.598 4.640 0.001 0.000 0.199 5 D C 2.229 178.593 176.300 0.107 0.000 0.984 5 D CA 1.827 55.913 54.000 0.143 0.000 0.834 5 D CB -0.334 40.569 40.800 0.172 0.000 0.955 5 D HN 0.721 nan 8.370 nan 0.000 0.465 6 A N 0.367 123.236 122.820 0.081 0.000 1.902 6 A HA -0.191 4.129 4.320 0.001 0.000 0.217 6 A C 2.102 179.715 177.584 0.050 0.000 1.181 6 A CA 1.494 53.570 52.037 0.064 0.000 0.623 6 A CB -0.444 18.586 19.000 0.050 0.000 0.818 6 A HN 0.175 nan 8.150 nan 0.000 0.443 7 K N -0.459 119.968 120.400 0.044 0.000 2.063 7 K HA -0.086 4.234 4.320 0.001 0.000 0.208 7 K C 1.804 178.415 176.600 0.020 0.000 1.048 7 K CA 1.585 57.892 56.287 0.033 0.000 0.928 7 K CB -0.392 32.130 32.500 0.037 0.000 0.713 7 K HN 0.546 nan 8.250 nan 0.000 0.442 8 I N 0.783 121.351 120.570 -0.004 0.000 2.179 8 I HA -0.295 3.875 4.170 0.001 0.000 0.242 8 I C 2.308 178.393 176.117 -0.053 0.000 1.088 8 I CA 1.374 62.615 61.300 -0.099 0.000 1.357 8 I CB -0.218 37.611 38.000 -0.284 0.000 1.051 8 I HN 0.121 nan 8.210 nan 0.000 0.409 9 R N -0.088 120.428 120.500 0.027 0.000 2.189 9 R HA -0.086 4.254 4.340 0.001 0.000 0.223 9 R C 2.114 178.448 176.300 0.058 0.000 1.092 9 R CA 1.503 57.650 56.100 0.079 0.000 0.989 9 R CB -0.407 29.962 30.300 0.116 0.000 0.876 9 R HN 0.363 nan 8.270 nan 0.000 0.457 10 T N 1.177 115.757 114.554 0.044 0.000 2.985 10 T HA 0.074 4.424 4.350 0.001 0.000 0.266 10 T C 0.855 175.582 174.700 0.044 0.000 1.076 10 T CA 0.294 62.417 62.100 0.038 0.000 1.135 10 T CB 0.027 68.912 68.868 0.029 0.000 0.890 10 T HN 0.061 nan 8.240 nan 0.000 0.480 11 L N 2.841 124.097 121.223 0.056 0.000 2.506 11 L HA 0.142 4.483 4.340 0.001 0.000 0.281 11 L C 0.553 177.495 176.870 0.120 0.000 1.228 11 L CA -0.128 54.778 54.840 0.110 0.000 0.850 11 L CB 0.090 42.242 42.059 0.156 0.000 1.110 11 L HN 0.100 nan 8.230 nan 0.000 0.496 12 K N 2.033 122.534 120.400 0.168 0.000 2.422 12 K HA 0.626 4.947 4.320 0.001 0.000 0.251 12 K C -2.922 173.819 176.600 0.235 0.000 0.933 12 K CA -2.068 54.305 56.287 0.143 0.000 0.798 12 K CB 1.247 33.798 32.500 0.085 0.000 1.238 12 K HN 0.324 nan 8.250 nan 0.000 0.428 13 P HA 0.099 nan 4.420 nan 0.000 0.265 13 P C -0.310 177.102 177.300 0.187 0.000 1.187 13 P CA 0.217 63.405 63.100 0.147 0.000 0.766 13 P CB 0.591 32.325 31.700 0.056 0.000 0.820 14 S N 0.904 116.753 115.700 0.249 0.000 2.788 14 S HA 0.368 4.838 4.470 0.001 0.000 0.291 14 S C 0.541 175.208 174.600 0.112 0.000 1.061 14 S CA -0.331 57.968 58.200 0.166 0.000 0.923 14 S CB 0.481 63.785 63.200 0.174 0.000 1.339 14 S HN 0.435 nan 8.310 nan 0.000 0.591 15 D N -0.539 119.909 120.400 0.080 0.000 2.339 15 D HA 0.238 4.878 4.640 0.001 0.000 0.217 15 D C 0.144 176.480 176.300 0.059 0.000 1.050 15 D CA 0.165 54.197 54.000 0.054 0.000 0.856 15 D CB -0.103 40.716 40.800 0.032 0.000 0.922 15 D HN 0.477 nan 8.370 nan 0.000 0.518 16 K N 0.094 120.552 120.400 0.097 0.000 2.527 16 K HA 0.452 4.773 4.320 0.001 0.000 0.260 16 K C -3.030 173.656 176.600 0.143 0.000 0.937 16 K CA -2.093 54.249 56.287 0.092 0.000 0.826 16 K CB 2.249 34.794 32.500 0.074 0.000 1.359 16 K HN -0.292 nan 8.250 nan 0.000 0.434 17 P HA 0.117 nan 4.420 nan 0.000 0.269 17 P C -1.244 176.114 177.300 0.096 0.000 1.209 17 P CA 0.074 63.175 63.100 0.002 0.000 0.776 17 P CB 0.177 31.857 31.700 -0.032 0.000 0.876 18 F N -1.023 118.913 119.950 -0.022 0.000 2.662 18 F HA 0.695 5.223 4.527 0.002 0.000 0.312 18 F C -1.068 174.715 175.800 -0.028 0.000 1.113 18 F CA -1.321 56.656 58.000 -0.038 0.000 0.951 18 F CB 1.663 40.642 39.000 -0.035 0.000 1.344 18 F HN -0.004 nan 8.300 nan 0.000 0.462 19 K N 1.898 122.388 120.400 0.148 0.000 2.259 19 K HA 0.729 5.050 4.320 0.001 0.000 0.252 19 K C -1.433 175.278 176.600 0.185 0.000 0.936 19 K CA -1.255 55.068 56.287 0.060 0.000 0.810 19 K CB 2.842 35.207 32.500 -0.225 0.000 1.143 19 K HN 0.688 nan 8.250 nan 0.000 0.427 20 V N -1.134 118.895 119.914 0.192 0.000 2.487 20 V HA 0.485 4.605 4.120 0.001 0.000 0.298 20 V C -0.241 175.977 176.094 0.205 0.000 1.028 20 V CA -0.768 61.639 62.300 0.179 0.000 0.860 20 V CB 1.573 33.500 31.823 0.174 0.000 0.991 20 V HN 0.718 nan 8.190 nan 0.000 0.427 21 S N 2.024 117.825 115.700 0.167 0.000 2.554 21 S HA 0.363 4.834 4.470 0.001 0.000 0.278 21 S C 0.395 175.103 174.600 0.181 0.000 1.242 21 S CA 0.037 58.357 58.200 0.200 0.000 1.051 21 S CB 1.542 64.814 63.200 0.121 0.000 0.986 21 S HN 1.035 nan 8.310 nan 0.000 0.502 22 D N 2.622 123.150 120.400 0.212 0.000 2.297 22 D HA 0.244 4.884 4.640 0.001 0.000 0.233 22 D C 0.122 176.481 176.300 0.099 0.000 1.056 22 D CA 1.219 55.312 54.000 0.156 0.000 0.938 22 D CB 0.300 41.195 40.800 0.158 0.000 1.048 22 D HN 0.674 nan 8.370 nan 0.000 0.442 23 S N -2.573 113.187 115.700 0.099 0.000 2.611 23 S HA 0.303 4.773 4.470 0.001 0.000 0.270 23 S C -1.077 173.575 174.600 0.087 0.000 1.131 23 S CA -0.648 57.562 58.200 0.016 0.000 0.826 23 S CB 0.783 63.969 63.200 -0.024 0.000 1.095 23 S HN 0.360 nan 8.310 nan 0.000 0.461 24 H N 0.441 119.554 119.070 0.072 0.000 2.713 24 H HA -0.196 4.360 4.556 0.001 0.000 0.311 24 H C 1.439 176.824 175.328 0.095 0.000 1.175 24 H CA 1.833 57.923 56.048 0.069 0.000 1.143 24 H CB -1.722 28.066 29.762 0.044 0.000 1.434 24 H HN 2.199 nan 8.280 nan 0.000 0.418 25 G N -1.056 107.858 108.800 0.191 0.000 2.217 25 G HA2 -0.320 3.640 3.960 0.001 0.000 0.246 25 G HA3 -0.320 3.640 3.960 0.001 0.000 0.246 25 G C 0.216 175.276 174.900 0.267 0.000 0.990 25 G CA 0.208 45.446 45.100 0.229 0.000 0.627 25 G HN 0.508 nan 8.290 nan 0.000 0.522 26 L N 1.865 123.222 121.223 0.224 0.000 2.305 26 L HA 0.749 5.090 4.340 0.001 0.000 0.281 26 L C -0.005 177.076 176.870 0.351 0.000 1.085 26 L CA -1.375 53.586 54.840 0.201 0.000 0.813 26 L CB 0.292 42.413 42.059 0.103 0.000 1.157 26 L HN 0.530 nan 8.230 nan 0.000 0.436 27 Y N 3.262 123.763 120.300 0.335 0.000 2.625 27 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 27 Y C -1.829 174.290 175.900 0.364 0.000 1.123 27 Y CA -1.726 56.562 58.100 0.314 0.000 1.046 27 Y CB 1.082 39.658 38.460 0.192 0.000 1.299 27 Y HN 0.538 nan 8.280 nan 0.000 0.464 28 L N 3.284 124.699 121.223 0.321 0.000 2.296 28 L HA 0.584 4.925 4.340 0.001 0.000 0.286 28 L C -1.392 175.530 176.870 0.087 0.000 1.023 28 L CA -0.843 53.921 54.840 -0.127 0.000 0.812 28 L CB 1.365 43.050 42.059 -0.623 0.000 1.223 28 L HN 0.770 nan 8.230 nan 0.000 0.421 29 L N 6.556 127.860 121.223 0.136 0.000 2.264 29 L HA 0.577 4.918 4.340 0.001 0.000 0.289 29 L C -1.024 175.753 176.870 -0.155 0.000 1.044 29 L CA -0.022 54.870 54.840 0.088 0.000 0.807 29 L CB 1.361 43.592 42.059 0.288 0.000 1.192 29 L HN 0.400 nan 8.230 nan 0.000 0.425 30 V N 5.851 125.497 119.914 -0.447 0.000 2.357 30 V HA 0.476 4.596 4.120 0.001 0.000 0.284 30 V C 0.046 175.843 176.094 -0.494 0.000 1.018 30 V CA -0.773 61.185 62.300 -0.571 0.000 0.841 30 V CB 1.248 32.479 31.823 -0.986 0.000 0.991 30 V HN 0.711 nan 8.190 nan 0.000 0.437 31 K N 5.030 125.292 120.400 -0.230 0.000 2.123 31 K HA 0.456 4.776 4.320 0.001 0.000 0.248 31 K C -1.861 174.700 176.600 -0.064 0.000 0.969 31 K CA -1.785 54.429 56.287 -0.122 0.000 0.882 31 K CB 1.732 34.197 32.500 -0.060 0.000 1.080 31 K HN 0.204 nan 8.250 nan 0.000 0.441 32 P HA -0.157 nan 4.420 nan 0.000 0.218 32 P C 0.963 178.269 177.300 0.010 0.000 1.148 32 P CA 1.138 64.248 63.100 0.017 0.000 0.822 32 P CB 0.142 31.856 31.700 0.024 0.000 0.784 33 G N -1.920 106.880 108.800 -0.000 0.000 2.776 33 G HA2 0.178 4.138 3.960 0.001 0.000 0.209 33 G HA3 0.178 4.138 3.960 0.001 0.000 0.209 33 G C 1.140 176.042 174.900 0.003 0.000 1.145 33 G CA 0.635 45.736 45.100 0.003 0.000 0.791 33 G HN 0.433 nan 8.290 nan 0.000 0.530 34 G N -0.956 107.841 108.800 -0.005 0.000 2.231 34 G HA2 -0.216 3.744 3.960 0.001 0.000 0.206 34 G HA3 -0.216 3.744 3.960 0.001 0.000 0.206 34 G C 0.553 175.448 174.900 -0.008 0.000 0.996 34 G CA 0.465 45.563 45.100 -0.002 0.000 0.645 34 G HN 0.937 nan 8.290 nan 0.000 0.498 35 S N 0.667 116.361 115.700 -0.009 0.000 2.552 35 S HA 0.522 4.992 4.470 0.001 0.000 0.289 35 S C 0.587 175.171 174.600 -0.027 0.000 1.304 35 S CA 0.360 58.563 58.200 0.005 0.000 1.063 35 S CB 0.249 63.459 63.200 0.018 0.000 0.848 35 S HN 0.465 nan 8.310 nan 0.000 0.499 36 R N 2.960 123.451 120.500 -0.014 0.000 2.435 36 R HA 0.358 4.699 4.340 0.001 0.000 0.308 36 R C -1.309 174.921 176.300 -0.117 0.000 0.975 36 R CA -0.585 55.450 56.100 -0.107 0.000 0.867 36 R CB 1.379 31.613 30.300 -0.111 0.000 1.171 36 R HN 0.738 nan 8.270 nan 0.000 0.470 37 H N 0.881 119.810 119.070 -0.235 0.000 2.679 37 H HA 0.325 4.881 4.556 0.000 0.000 0.360 37 H C -1.212 173.910 175.328 -0.343 0.000 1.105 37 H CA -0.490 55.404 56.048 -0.256 0.000 1.196 37 H CB 1.239 30.920 29.762 -0.135 0.000 1.636 37 H HN 0.447 nan 8.280 nan 0.000 0.531 38 W N 4.287 125.371 121.300 -0.360 0.000 2.272 38 W HA 0.372 5.033 4.660 0.001 0.000 0.318 38 W C -0.873 175.339 176.519 -0.511 0.000 1.255 38 W CA -0.219 56.949 57.345 -0.294 0.000 1.200 38 W CB 0.649 29.956 29.460 -0.254 0.000 1.170 38 W HN 0.454 nan 8.180 nan 0.000 0.549 39 Y N 2.281 122.524 120.300 -0.095 0.000 2.553 39 Y HA 0.544 5.094 4.550 -0.000 0.000 0.347 39 Y C -0.801 174.912 175.900 -0.311 0.000 1.019 39 Y CA -1.382 56.547 58.100 -0.286 0.000 1.032 39 Y CB 1.611 39.712 38.460 -0.600 0.000 1.284 39 Y HN 0.136 nan 8.280 nan 0.000 0.466 40 L N 4.068 125.335 121.223 0.074 0.000 2.349 40 L HA 0.542 4.883 4.340 0.001 0.000 0.278 40 L C -0.864 176.168 176.870 0.269 0.000 0.996 40 L CA -0.768 54.150 54.840 0.130 0.000 0.825 40 L CB 0.968 43.093 42.059 0.110 0.000 1.243 40 L HN 0.643 nan 8.230 nan 0.000 0.412 41 K N 3.859 124.440 120.400 0.302 0.000 2.118 41 K HA 0.656 4.976 4.320 0.001 0.000 0.267 41 K C -1.483 175.301 176.600 0.305 0.000 0.991 41 K CA -0.595 55.866 56.287 0.290 0.000 0.916 41 K CB 1.367 34.031 32.500 0.272 0.000 1.041 41 K HN 0.551 nan 8.250 nan 0.000 0.455 42 Y N -1.577 118.785 120.300 0.102 0.000 2.571 42 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 42 Y C -1.435 174.502 175.900 0.063 0.000 1.076 42 Y CA -1.387 56.759 58.100 0.077 0.000 1.029 42 Y CB 1.725 40.223 38.460 0.063 0.000 1.308 42 Y HN 0.717 nan 8.280 nan 0.000 0.461 43 R N 3.280 123.843 120.500 0.106 0.000 2.513 43 R HA 0.792 5.132 4.340 0.001 0.000 0.301 43 R C -2.052 174.303 176.300 0.093 0.000 0.968 43 R CA -0.644 55.467 56.100 0.019 0.000 0.872 43 R CB 1.254 31.568 30.300 0.023 0.000 1.177 43 R HN 0.939 nan 8.270 nan 0.000 0.444 44 I N 3.449 124.059 120.570 0.068 0.000 2.499 44 I HA 0.142 4.312 4.170 0.001 0.000 0.288 44 I C 0.075 176.220 176.117 0.047 0.000 1.048 44 I CA -0.825 60.528 61.300 0.088 0.000 1.062 44 I CB 2.251 40.335 38.000 0.140 0.000 1.238 44 I HN 0.937 nan 8.210 nan 0.000 0.426 45 S N 3.294 119.018 115.700 0.040 0.000 3.378 45 S HA -0.228 4.242 4.470 0.001 0.000 0.365 45 S C 1.070 175.680 174.600 0.015 0.000 0.951 45 S CA 0.569 58.785 58.200 0.026 0.000 1.274 45 S CB -1.814 61.402 63.200 0.026 0.000 0.915 45 S HN 1.776 nan 8.310 nan 0.000 0.513 46 G N -0.293 108.514 108.800 0.011 0.000 2.179 46 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 46 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 46 G C -0.117 174.777 174.900 -0.011 0.000 0.977 46 G CA 0.621 45.722 45.100 0.001 0.000 0.641 46 G HN 0.898 nan 8.290 nan 0.000 0.533 47 K N 0.473 120.863 120.400 -0.017 0.000 2.244 47 K HA 0.544 4.864 4.320 0.001 0.000 0.260 47 K C -0.515 176.032 176.600 -0.088 0.000 0.951 47 K CA -0.622 55.640 56.287 -0.041 0.000 0.826 47 K CB 2.179 34.660 32.500 -0.031 0.000 1.108 47 K HN 0.263 nan 8.250 nan 0.000 0.433 48 E N 1.841 121.971 120.200 -0.115 0.000 2.171 48 E HA 0.329 4.679 4.350 0.001 0.000 0.271 48 E C -1.028 175.411 176.600 -0.267 0.000 0.916 48 E CA -0.376 55.909 56.400 -0.191 0.000 0.774 48 E CB 1.469 31.104 29.700 -0.109 0.000 1.128 48 E HN 0.499 nan 8.360 nan 0.000 0.403 49 S N 2.438 117.812 115.700 -0.543 0.000 2.811 49 S HA 0.665 5.136 4.470 0.001 0.000 0.311 49 S C -0.999 173.365 174.600 -0.392 0.000 1.152 49 S CA -0.956 56.972 58.200 -0.454 0.000 0.864 49 S CB 1.458 64.404 63.200 -0.424 0.000 1.226 49 S HN 0.643 nan 8.310 nan 0.000 0.541 50 R N 0.204 120.693 120.500 -0.019 0.000 2.774 50 R HA 0.771 5.112 4.340 0.001 0.000 0.272 50 R C -1.602 174.927 176.300 0.381 0.000 1.000 50 R CA -0.883 55.358 56.100 0.235 0.000 0.906 50 R CB 0.844 31.265 30.300 0.201 0.000 1.227 50 R HN 0.716 nan 8.270 nan 0.000 0.468 51 I N -0.999 119.810 120.570 0.399 0.000 2.608 51 I HA 0.725 4.895 4.170 0.001 0.000 0.295 51 I C -0.271 175.990 176.117 0.240 0.000 1.049 51 I CA -1.294 60.182 61.300 0.293 0.000 1.063 51 I CB 2.341 40.447 38.000 0.177 0.000 1.248 51 I HN 0.816 nan 8.210 nan 0.000 0.424 52 A N 5.944 128.863 122.820 0.165 0.000 2.440 52 A HA 0.545 4.865 4.320 0.001 0.000 0.251 52 A C 0.499 178.061 177.584 -0.038 0.000 1.089 52 A CA -0.313 51.660 52.037 -0.107 0.000 0.779 52 A CB 0.328 19.293 19.000 -0.058 0.000 1.022 52 A HN 0.922 nan 8.150 nan 0.000 0.492 53 L N 1.980 123.148 121.223 -0.093 0.000 2.731 53 L HA 0.441 4.781 4.340 0.001 0.000 0.240 53 L C 0.998 177.822 176.870 -0.077 0.000 1.120 53 L CA 0.580 55.384 54.840 -0.059 0.000 0.913 53 L CB -0.175 41.843 42.059 -0.069 0.000 1.213 53 L HN 1.077 nan 8.230 nan 0.000 0.515 54 G N 0.296 108.965 108.800 -0.219 0.000 2.357 54 G HA2 0.226 4.187 3.960 0.001 0.000 0.643 54 G HA3 0.226 4.187 3.960 0.001 0.000 0.643 54 G C -1.084 173.297 174.900 -0.865 0.000 1.358 54 G CA -0.499 44.387 45.100 -0.356 0.000 0.986 54 G HN 0.122 nan 8.290 nan 0.000 0.620 55 A N -0.131 122.350 122.820 -0.565 0.000 2.388 55 A HA 0.661 4.981 4.320 0.001 0.000 0.257 55 A C -0.284 177.248 177.584 -0.086 0.000 1.095 55 A CA -0.075 51.752 52.037 -0.349 0.000 0.791 55 A CB 0.599 19.572 19.000 -0.044 0.000 1.029 55 A HN 1.880 nan 8.150 nan 0.000 0.489 56 Y N 4.422 124.576 120.300 -0.243 0.000 2.310 56 Y HA 0.491 5.041 4.550 -0.000 0.000 0.326 56 Y C -1.478 174.379 175.900 -0.072 0.000 1.151 56 Y CA -1.683 56.350 58.100 -0.111 0.000 1.195 56 Y CB 1.596 39.850 38.460 -0.343 0.000 1.210 56 Y HN 0.539 nan 8.280 nan 0.000 0.483 57 P HA 0.148 nan 4.420 nan 0.000 0.261 57 P C 0.658 177.753 177.300 -0.342 0.000 1.268 57 P CA 0.763 63.261 63.100 -1.004 0.000 0.833 57 P CB 0.324 31.447 31.700 -0.961 0.000 1.231 58 A N 0.838 123.554 122.820 -0.173 0.000 1.917 58 A HA -0.099 4.222 4.320 0.001 0.000 0.219 58 A C 1.279 178.841 177.584 -0.037 0.000 1.182 58 A CA 1.117 53.103 52.037 -0.084 0.000 0.633 58 A CB -0.800 18.169 19.000 -0.052 0.000 0.819 58 A HN 0.128 nan 8.150 nan 0.000 0.448 59 I N 1.340 121.932 120.570 0.036 0.000 2.307 59 I HA 0.184 4.354 4.170 0.001 0.000 0.289 59 I C 0.787 177.053 176.117 0.249 0.000 1.021 59 I CA -0.234 61.122 61.300 0.094 0.000 1.224 59 I CB 0.497 38.568 38.000 0.117 0.000 1.376 59 I HN 0.349 nan 8.210 nan 0.000 0.470 60 S N 5.775 121.543 115.700 0.114 0.000 2.624 60 S HA 0.182 4.652 4.470 0.001 0.000 0.263 60 S C 1.151 175.856 174.600 0.175 0.000 1.287 60 S CA -0.572 57.749 58.200 0.203 0.000 0.990 60 S CB 1.263 64.509 63.200 0.076 0.000 0.950 60 S HN 0.529 nan 8.310 nan 0.000 0.561 61 L N 1.578 122.979 121.223 0.298 0.000 2.042 61 L HA -0.061 4.279 4.340 0.001 0.000 0.210 61 L C 2.436 179.202 176.870 -0.172 0.000 1.076 61 L CA 2.195 57.048 54.840 0.023 0.000 0.749 61 L CB -1.496 40.682 42.059 0.198 0.000 0.893 61 L HN 0.834 nan 8.230 nan 0.000 0.432 62 S N -0.194 115.469 115.700 -0.061 0.000 2.368 62 S HA -0.181 4.289 4.470 0.001 0.000 0.225 62 S C 1.577 176.095 174.600 -0.137 0.000 1.030 62 S CA 1.347 59.498 58.200 -0.082 0.000 0.999 62 S CB -0.543 62.636 63.200 -0.034 0.000 0.844 62 S HN 0.573 nan 8.310 nan 0.000 0.459 63 D N 1.857 122.171 120.400 -0.142 0.000 2.097 63 D HA -0.041 4.599 4.640 0.001 0.000 0.195 63 D C 2.181 178.319 176.300 -0.271 0.000 0.989 63 D CA 1.305 55.206 54.000 -0.166 0.000 0.827 63 D CB -0.548 40.175 40.800 -0.129 0.000 0.966 63 D HN 0.395 nan 8.370 nan 0.000 0.456 64 A N 1.126 123.653 122.820 -0.487 0.000 1.933 64 A HA -0.202 4.118 4.320 0.001 0.000 0.218 64 A C 2.199 179.518 177.584 -0.441 0.000 1.175 64 A CA 1.343 52.965 52.037 -0.691 0.000 0.628 64 A CB -0.471 17.540 19.000 -1.649 0.000 0.814 64 A HN 0.125 nan 8.150 nan 0.000 0.444 65 R N -0.906 119.377 120.500 -0.362 0.000 2.081 65 R HA -0.119 4.221 4.340 0.001 0.000 0.235 65 R C 2.399 178.611 176.300 -0.147 0.000 1.131 65 R CA 1.423 57.398 56.100 -0.207 0.000 0.960 65 R CB -0.236 29.977 30.300 -0.146 0.000 0.856 65 R HN 0.530 nan 8.270 nan 0.000 0.436 66 Q N 0.609 120.323 119.800 -0.144 0.000 2.119 66 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 66 Q C 2.071 178.007 176.000 -0.107 0.000 0.972 66 Q CA 1.401 57.140 55.803 -0.107 0.000 0.847 66 Q CB -0.058 28.625 28.738 -0.092 0.000 0.903 66 Q HN 0.505 nan 8.270 nan 0.000 0.433 67 Q N 0.251 119.971 119.800 -0.133 0.000 2.096 67 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 67 Q C 2.209 178.149 176.000 -0.100 0.000 0.982 67 Q CA 1.209 56.943 55.803 -0.116 0.000 0.850 67 Q CB -0.216 28.439 28.738 -0.138 0.000 0.901 67 Q HN 0.261 nan 8.270 nan 0.000 0.422 68 R N 0.733 121.167 120.500 -0.110 0.000 2.083 68 R HA -0.179 4.161 4.340 0.001 0.000 0.237 68 R C 1.825 178.087 176.300 -0.064 0.000 1.137 68 R CA 1.392 57.450 56.100 -0.070 0.000 0.951 68 R CB 0.060 30.325 30.300 -0.058 0.000 0.851 68 R HN 0.161 nan 8.270 nan 0.000 0.434 69 E N -0.264 119.890 120.200 -0.075 0.000 2.110 69 E HA -0.119 4.231 4.350 0.001 0.000 0.193 69 E C 1.886 178.446 176.600 -0.067 0.000 0.988 69 E CA 1.371 57.727 56.400 -0.075 0.000 0.804 69 E CB -0.510 29.146 29.700 -0.073 0.000 0.745 69 E HN 0.609 nan 8.360 nan 0.000 0.458 70 G N 1.265 110.026 108.800 -0.066 0.000 2.433 70 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 70 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 70 G C 1.788 176.652 174.900 -0.060 0.000 1.186 70 G CA 0.725 45.789 45.100 -0.060 0.000 0.779 70 G HN 0.220 nan 8.290 nan 0.000 0.543 71 I N 0.269 120.800 120.570 -0.065 0.000 2.208 71 I HA -0.178 3.993 4.170 0.001 0.000 0.245 71 I C 3.021 179.102 176.117 -0.061 0.000 1.097 71 I CA 0.997 62.254 61.300 -0.072 0.000 1.363 71 I CB -0.173 37.782 38.000 -0.076 0.000 1.051 71 I HN 0.083 nan 8.210 nan 0.000 0.413 72 R N 0.807 121.278 120.500 -0.049 0.000 2.120 72 R HA -0.164 4.176 4.340 0.001 0.000 0.234 72 R C 2.226 178.500 176.300 -0.043 0.000 1.123 72 R CA 1.250 57.326 56.100 -0.041 0.000 0.975 72 R CB -0.212 30.053 30.300 -0.059 0.000 0.866 72 R HN 0.374 nan 8.270 nan 0.000 0.446 73 K N 0.094 120.465 120.400 -0.048 0.000 2.148 73 K HA -0.066 4.254 4.320 0.001 0.000 0.204 73 K C 2.109 178.687 176.600 -0.037 0.000 1.050 73 K CA 0.975 57.237 56.287 -0.041 0.000 0.942 73 K CB -0.067 32.408 32.500 -0.042 0.000 0.724 73 K HN 0.140 nan 8.250 nan 0.000 0.446 74 M N 1.026 120.599 119.600 -0.045 0.000 2.156 74 M HA -0.075 4.405 4.480 0.001 0.000 0.264 74 M C 1.797 178.071 176.300 -0.043 0.000 1.067 74 M CA 1.544 56.816 55.300 -0.046 0.000 1.131 74 M CB -0.190 32.373 32.600 -0.060 0.000 1.368 74 M HN 0.132 nan 8.290 nan 0.000 0.416 75 L N 0.710 121.905 121.223 -0.047 0.000 2.131 75 L HA -0.145 4.195 4.340 0.001 0.000 0.210 75 L C 2.702 179.568 176.870 -0.005 0.000 1.092 75 L CA 1.001 55.824 54.840 -0.028 0.000 0.759 75 L CB -1.016 41.034 42.059 -0.014 0.000 0.903 75 L HN 0.374 nan 8.230 nan 0.000 0.435 76 A N 0.350 123.164 122.820 -0.010 0.000 2.032 76 A HA -0.133 4.187 4.320 0.001 0.000 0.221 76 A C 1.319 178.902 177.584 -0.002 0.000 1.165 76 A CA 1.024 53.058 52.037 -0.004 0.000 0.645 76 A CB -0.826 18.167 19.000 -0.013 0.000 0.807 76 A HN 0.421 nan 8.150 nan 0.000 0.453 77 L N 0.871 122.090 121.223 -0.007 0.000 2.397 77 L HA 0.322 4.662 4.340 0.001 0.000 0.263 77 L C 0.194 177.065 176.870 0.002 0.000 1.136 77 L CA -0.318 54.520 54.840 -0.003 0.000 1.019 77 L CB -0.540 41.514 42.059 -0.009 0.000 1.352 77 L HN 0.432 nan 8.230 nan 0.000 0.420 78 N N 0.000 118.707 118.700 0.012 0.000 0.000 78 N HA 0.000 4.740 4.740 0.001 0.000 0.000 78 N CA 0.000 53.058 53.050 0.014 0.000 0.000 78 N CB 0.000 38.496 38.487 0.014 0.000 0.000 78 N HN 0.000 nan 8.380 nan 0.000 0.000