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 2uxd_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 -0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 N N 1.454 120.153 118.700 -0.001 0.000 2.498 9 N HA -0.166 4.574 4.740 0.000 0.000 0.297 9 N C -0.287 175.225 175.510 0.003 0.000 1.338 9 N CA 0.404 53.453 53.050 -0.000 0.000 0.681 9 N CB -0.083 38.404 38.487 -0.001 0.000 0.952 9 N HN 0.436 nan 8.380 nan 0.000 0.524 10 L N 0.682 121.908 121.223 0.006 0.000 2.607 10 L HA 0.077 4.417 4.340 0.000 0.000 0.228 10 L C 1.100 177.977 176.870 0.011 0.000 1.123 10 L CA 1.036 55.881 54.840 0.009 0.000 0.890 10 L CB -0.785 41.282 42.059 0.013 0.000 1.103 10 L HN 0.569 nan 8.230 nan 0.000 0.468 11 S N -0.130 115.575 115.700 0.010 0.000 3.002 11 S HA -0.309 4.161 4.470 0.000 0.000 0.289 11 S C 1.386 175.997 174.600 0.017 0.000 1.309 11 S CA 1.231 59.438 58.200 0.011 0.000 1.195 11 S CB -0.949 62.256 63.200 0.008 0.000 1.433 11 S HN 0.679 nan 8.310 nan 0.000 0.711 12 A N -0.372 122.461 122.820 0.021 0.000 2.302 12 A HA 0.463 4.783 4.320 0.000 0.000 0.219 12 A C 1.449 179.060 177.584 0.046 0.000 1.243 12 A CA 0.411 52.465 52.037 0.028 0.000 0.856 12 A CB -0.226 18.789 19.000 0.025 0.000 0.893 12 A HN 0.386 nan 8.150 nan 0.000 0.491 13 L N -0.177 121.072 121.223 0.043 0.000 2.201 13 L HA -0.077 4.263 4.340 0.000 0.000 0.212 13 L C 2.263 179.179 176.870 0.075 0.000 1.105 13 L CA 1.803 56.677 54.840 0.058 0.000 0.775 13 L CB -0.574 41.494 42.059 0.015 0.000 0.913 13 L HN 0.482 nan 8.230 nan 0.000 0.440 14 K N -0.351 120.078 120.400 0.048 0.000 2.074 14 K HA -0.217 4.103 4.320 0.000 0.000 0.209 14 K C 2.387 179.020 176.600 0.056 0.000 1.048 14 K CA 1.148 57.461 56.287 0.043 0.000 0.926 14 K CB 0.054 32.570 32.500 0.027 0.000 0.713 14 K HN 0.082 nan 8.250 nan 0.000 0.444 15 R N 0.323 120.855 120.500 0.054 0.000 2.080 15 R HA -0.160 4.180 4.340 0.000 0.000 0.236 15 R C 2.395 178.729 176.300 0.055 0.000 1.137 15 R CA 1.565 57.689 56.100 0.040 0.000 0.943 15 R CB -1.259 29.058 30.300 0.027 0.000 0.846 15 R HN 0.503 nan 8.270 nan 0.000 0.431 16 H N 1.110 120.181 119.070 0.002 0.000 2.253 16 H HA -0.086 4.470 4.556 0.000 0.000 0.296 16 H C 2.038 177.367 175.328 0.002 0.000 1.074 16 H CA 2.138 58.187 56.048 0.002 0.000 1.263 16 H CB -0.095 29.668 29.762 0.002 0.000 1.363 16 H HN 0.050 nan 8.280 nan 0.000 0.489 17 R N -0.012 120.648 120.500 0.267 0.000 2.224 17 R HA -0.271 4.069 4.340 0.000 0.000 0.255 17 R C 2.636 179.000 176.300 0.107 0.000 1.130 17 R CA 2.721 58.914 56.100 0.155 0.000 0.957 17 R CB -0.207 30.136 30.300 0.073 0.000 0.907 17 R HN 0.628 nan 8.270 nan 0.000 0.446 18 Q N -0.766 119.073 119.800 0.065 0.000 2.119 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 18 Q C 2.161 178.168 176.000 0.011 0.000 0.972 18 Q CA 1.385 57.206 55.803 0.031 0.000 0.847 18 Q CB -0.185 28.564 28.738 0.018 0.000 0.903 18 Q HN 0.291 nan 8.270 nan 0.000 0.433 19 S N 1.291 116.982 115.700 -0.015 0.000 2.368 19 S HA -0.200 4.270 4.470 0.000 0.000 0.226 19 S C 1.964 176.542 174.600 -0.036 0.000 1.044 19 S CA 1.211 59.370 58.200 -0.068 0.000 1.062 19 S CB -0.326 62.752 63.200 -0.204 0.000 0.931 19 S HN 0.346 nan 8.310 nan 0.000 0.440 20 L N 0.782 122.009 121.223 0.007 0.000 1.989 20 L HA -0.156 4.184 4.340 0.000 0.000 0.211 20 L C 2.871 179.754 176.870 0.022 0.000 1.071 20 L CA 1.924 56.785 54.840 0.036 0.000 0.749 20 L CB -0.704 41.410 42.059 0.092 0.000 0.890 20 L HN 0.317 nan 8.230 nan 0.000 0.431 21 K N 0.002 120.417 120.400 0.024 0.000 1.991 21 K HA -0.203 4.117 4.320 0.000 0.000 0.212 21 K C 2.288 178.891 176.600 0.005 0.000 1.049 21 K CA 1.589 57.885 56.287 0.015 0.000 0.932 21 K CB -0.235 32.274 32.500 0.015 0.000 0.717 21 K HN 0.206 nan 8.250 nan 0.000 0.441 22 R N 0.579 121.079 120.500 0.001 0.000 2.113 22 R HA -0.204 4.136 4.340 0.000 0.000 0.244 22 R C 2.486 178.782 176.300 -0.008 0.000 1.142 22 R CA 1.795 57.891 56.100 -0.006 0.000 0.953 22 R CB -0.342 29.952 30.300 -0.010 0.000 0.860 22 R HN 0.219 nan 8.270 nan 0.000 0.438 23 R N 0.901 121.395 120.500 -0.010 0.000 2.148 23 R HA -0.221 4.119 4.340 0.000 0.000 0.230 23 R C 2.249 178.547 176.300 -0.004 0.000 1.120 23 R CA 2.115 58.209 56.100 -0.009 0.000 0.902 23 R CB -0.731 29.564 30.300 -0.010 0.000 0.839 23 R HN 0.194 nan 8.270 nan 0.000 0.431 24 L N 1.395 122.618 121.223 0.001 0.000 2.211 24 L HA -0.224 4.116 4.340 0.000 0.000 0.216 24 L C 2.354 179.223 176.870 -0.002 0.000 1.092 24 L CA 1.981 56.822 54.840 0.002 0.000 0.767 24 L CB -0.582 41.480 42.059 0.005 0.000 0.894 24 L HN 0.270 nan 8.230 nan 0.000 0.437 25 R N -0.956 119.541 120.500 -0.004 0.000 2.062 25 R HA -0.088 4.252 4.340 0.000 0.000 0.229 25 R C 2.124 178.418 176.300 -0.011 0.000 1.128 25 R CA 1.280 57.375 56.100 -0.008 0.000 0.960 25 R CB -0.136 30.159 30.300 -0.009 0.000 0.855 25 R HN 0.432 nan 8.270 nan 0.000 0.432 26 N N 1.033 119.726 118.700 -0.012 0.000 2.069 26 N HA -0.224 4.516 4.740 0.000 0.000 0.191 26 N C 1.404 176.908 175.510 -0.011 0.000 1.031 26 N CA 1.341 54.383 53.050 -0.014 0.000 0.852 26 N CB -0.304 38.176 38.487 -0.012 0.000 1.018 26 N HN 0.219 nan 8.380 nan 0.000 0.423 27 K N 0.899 121.295 120.400 -0.008 0.000 2.001 27 K HA -0.223 4.097 4.320 0.000 0.000 0.223 27 K C 1.919 178.516 176.600 -0.006 0.000 1.055 27 K CA 2.091 58.374 56.287 -0.005 0.000 0.965 27 K CB -0.372 32.126 32.500 -0.003 0.000 0.730 27 K HN 0.118 nan 8.250 nan 0.000 0.449 28 A N 1.060 123.876 122.820 -0.006 0.000 1.958 28 A HA -0.249 4.071 4.320 0.000 0.000 0.221 28 A C 2.050 179.629 177.584 -0.008 0.000 1.178 28 A CA 2.128 54.161 52.037 -0.006 0.000 0.642 28 A CB -0.523 18.473 19.000 -0.005 0.000 0.816 28 A HN 0.454 nan 8.150 nan 0.000 0.453 29 K N -0.556 119.838 120.400 -0.011 0.000 2.001 29 K HA -0.130 4.190 4.320 0.000 0.000 0.208 29 K C 2.228 178.821 176.600 -0.011 0.000 1.048 29 K CA 1.667 57.946 56.287 -0.013 0.000 0.932 29 K CB -0.208 32.281 32.500 -0.020 0.000 0.715 29 K HN 0.434 nan 8.250 nan 0.000 0.437 30 K N 0.634 121.028 120.400 -0.010 0.000 1.991 30 K HA -0.145 4.175 4.320 0.000 0.000 0.212 30 K C 2.320 178.917 176.600 -0.005 0.000 1.049 30 K CA 2.008 58.291 56.287 -0.007 0.000 0.932 30 K CB -0.227 32.269 32.500 -0.006 0.000 0.717 30 K HN 0.183 nan 8.250 nan 0.000 0.441 31 S N 1.053 116.750 115.700 -0.005 0.000 2.407 31 S HA -0.235 4.235 4.470 0.000 0.000 0.235 31 S C 2.169 176.767 174.600 -0.004 0.000 1.036 31 S CA 1.216 59.414 58.200 -0.003 0.000 1.013 31 S CB -0.524 62.674 63.200 -0.003 0.000 0.820 31 S HN 0.362 nan 8.310 nan 0.000 0.476 32 A N 2.544 125.361 122.820 -0.005 0.000 1.841 32 A HA 0.008 4.328 4.320 0.000 0.000 0.216 32 A C 2.253 179.835 177.584 -0.005 0.000 1.199 32 A CA 1.631 53.665 52.037 -0.005 0.000 0.621 32 A CB -1.061 17.935 19.000 -0.007 0.000 0.835 32 A HN 0.535 nan 8.150 nan 0.000 0.445 33 I N -0.285 120.282 120.570 -0.005 0.000 2.185 33 I HA -0.373 3.797 4.170 0.000 0.000 0.246 33 I C 2.539 178.654 176.117 -0.003 0.000 1.088 33 I CA 2.035 63.332 61.300 -0.005 0.000 1.347 33 I CB -0.416 37.581 38.000 -0.005 0.000 1.041 33 I HN 0.394 nan 8.210 nan 0.000 0.415 34 K N 0.162 120.560 120.400 -0.003 0.000 1.965 34 K HA -0.157 4.163 4.320 0.000 0.000 0.214 34 K C 2.095 178.694 176.600 -0.001 0.000 1.046 34 K CA 2.077 58.364 56.287 -0.002 0.000 0.944 34 K CB -0.717 31.782 32.500 -0.001 0.000 0.726 34 K HN 0.193 nan 8.250 nan 0.000 0.441 35 T N 2.025 116.578 114.554 -0.002 0.000 2.649 35 T HA -0.194 4.156 4.350 0.000 0.000 0.268 35 T C 1.819 176.518 174.700 -0.002 0.000 1.036 35 T CA 1.529 63.628 62.100 -0.001 0.000 1.157 35 T CB -0.290 68.577 68.868 -0.002 0.000 0.861 35 T HN 0.072 nan 8.240 nan 0.000 0.445 36 L N 0.529 121.750 121.223 -0.002 0.000 2.093 36 L HA -0.004 4.336 4.340 0.000 0.000 0.208 36 L C 2.615 179.484 176.870 -0.001 0.000 1.085 36 L CA 1.437 56.276 54.840 -0.002 0.000 0.755 36 L CB -0.556 41.502 42.059 -0.003 0.000 0.904 36 L HN 0.136 nan 8.230 nan 0.000 0.435 37 S N -0.517 115.182 115.700 -0.001 0.000 2.343 37 S HA -0.198 4.272 4.470 0.000 0.000 0.219 37 S C 1.812 176.412 174.600 -0.001 0.000 1.033 37 S CA 1.468 59.667 58.200 -0.001 0.000 1.014 37 S CB -0.201 62.999 63.200 -0.001 0.000 0.915 37 S HN 0.416 nan 8.310 nan 0.000 0.435 38 K N 1.542 121.942 120.400 -0.000 0.000 1.988 38 K HA -0.239 4.081 4.320 0.000 0.000 0.221 38 K C 2.220 178.820 176.600 -0.000 0.000 1.053 38 K CA 1.699 57.986 56.287 -0.000 0.000 0.959 38 K CB -0.390 32.109 32.500 -0.000 0.000 0.728 38 K HN 0.275 nan 8.250 nan 0.000 0.447 39 K N 1.042 121.442 120.400 -0.001 0.000 2.097 39 K HA -0.267 4.053 4.320 0.000 0.000 0.214 39 K C 2.157 178.757 176.600 -0.001 0.000 1.052 39 K CA 1.886 58.172 56.287 -0.001 0.000 0.932 39 K CB -0.304 32.196 32.500 -0.001 0.000 0.716 39 K HN 0.244 nan 8.250 nan 0.000 0.455 40 A N 0.363 123.183 122.820 -0.001 0.000 2.024 40 A HA -0.088 4.232 4.320 0.000 0.000 0.220 40 A C 2.148 179.732 177.584 -0.000 0.000 1.164 40 A CA 1.721 53.757 52.037 -0.000 0.000 0.643 40 A CB -0.273 18.726 19.000 -0.001 0.000 0.806 40 A HN 0.233 nan 8.150 nan 0.000 0.451 41 V N -0.918 118.996 119.914 -0.000 0.000 2.426 41 V HA -0.146 3.974 4.120 0.000 0.000 0.242 41 V C 2.472 178.566 176.094 -0.000 0.000 1.036 41 V CA 1.308 63.608 62.300 0.000 0.000 1.044 41 V CB -0.650 31.173 31.823 0.000 0.000 0.688 41 V HN 0.478 nan 8.190 nan 0.000 0.462 42 Q N 0.066 119.866 119.800 -0.000 0.000 2.224 42 Q HA -0.259 4.081 4.340 0.000 0.000 0.213 42 Q C 2.187 178.187 176.000 -0.000 0.000 0.998 42 Q CA 1.969 57.772 55.803 -0.000 0.000 0.895 42 Q CB -0.491 28.247 28.738 -0.000 0.000 0.926 42 Q HN 0.563 nan 8.270 nan 0.000 0.417 43 L N -0.714 120.509 121.223 -0.000 0.000 1.993 43 L HA -0.126 4.214 4.340 0.000 0.000 0.206 43 L C 2.559 179.429 176.870 -0.000 0.000 1.074 43 L CA 0.987 55.827 54.840 -0.000 0.000 0.746 43 L CB -0.982 41.077 42.059 -0.000 0.000 0.896 43 L HN 0.125 nan 8.230 nan 0.000 0.435 44 A N -0.257 122.563 122.820 -0.000 0.000 1.896 44 A HA -0.344 3.976 4.320 0.000 0.000 0.220 44 A C 2.285 179.869 177.584 0.000 0.000 1.206 44 A CA 2.278 54.315 52.037 0.000 0.000 0.647 44 A CB -0.880 18.120 19.000 0.000 0.000 0.828 44 A HN 0.497 nan 8.150 nan 0.000 0.455 45 Q N 0.085 119.885 119.800 0.000 0.000 2.077 45 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 45 Q C 1.487 177.487 176.000 0.000 0.000 0.989 45 Q CA 2.293 58.096 55.803 0.000 0.000 0.853 45 Q CB -0.400 28.338 28.738 0.000 0.000 0.907 45 Q HN 0.820 nan 8.270 nan 0.000 0.418 46 E N -0.681 119.519 120.200 0.000 0.000 2.463 46 E HA 0.137 4.487 4.350 0.000 0.000 0.191 46 E C 0.352 176.952 176.600 0.000 0.000 1.083 46 E CA 0.255 56.655 56.400 0.000 0.000 0.872 46 E CB -0.279 29.421 29.700 -0.000 0.000 0.966 46 E HN 0.530 nan 8.360 nan 0.000 0.491 47 G N 2.890 111.690 108.800 0.000 0.000 2.372 47 G HA2 -0.337 3.623 3.960 0.000 0.000 0.290 47 G HA3 -0.337 3.623 3.960 0.000 0.000 0.290 47 G C 0.425 175.325 174.900 0.000 0.000 0.965 47 G CA 0.738 45.838 45.100 0.000 0.000 1.263 47 G HN 0.257 nan 8.290 nan 0.000 0.498 48 K N 0.277 120.677 120.400 -0.000 0.000 2.437 48 K HA 0.558 4.878 4.320 0.000 0.000 0.205 48 K C 2.349 178.948 176.600 -0.000 0.000 1.026 48 K CA 0.868 57.155 56.287 -0.000 0.000 1.153 48 K CB -0.296 32.204 32.500 -0.000 0.000 0.863 48 K HN 1.150 nan 8.250 nan 0.000 0.502 49 A N 1.469 124.289 122.820 -0.000 0.000 1.238 49 A HA -0.486 3.834 4.320 0.000 0.000 0.396 49 A C 1.675 179.259 177.584 -0.000 0.000 5.549 49 A CA 2.645 54.682 52.037 0.000 0.000 1.063 49 A CB -1.467 17.533 19.000 0.000 0.000 1.141 49 A HN 0.738 nan 8.150 nan 0.000 0.637 50 E N -0.096 120.104 120.200 -0.000 0.000 2.002 50 E HA -0.296 4.054 4.350 0.000 0.000 0.213 50 E C 1.937 178.536 176.600 -0.000 0.000 1.024 50 E CA 1.886 58.286 56.400 -0.000 0.000 0.876 50 E CB -0.364 29.336 29.700 -0.000 0.000 0.799 50 E HN 0.876 nan 8.360 nan 0.000 0.497 51 E N 0.037 120.236 120.200 -0.000 0.000 2.478 51 E HA -0.058 4.292 4.350 0.000 0.000 0.198 51 E C 1.796 178.396 176.600 -0.000 0.000 1.046 51 E CA 0.593 56.992 56.400 -0.000 0.000 0.870 51 E CB -0.014 29.685 29.700 -0.000 0.000 0.818 51 E HN 0.340 nan 8.360 nan 0.000 0.527 52 A N 2.218 125.038 122.820 -0.000 0.000 1.858 52 A HA -0.136 4.184 4.320 0.000 0.000 0.216 52 A C 2.252 179.836 177.584 -0.000 0.000 1.190 52 A CA 1.208 53.245 52.037 -0.000 0.000 0.617 52 A CB -0.653 18.347 19.000 -0.000 0.000 0.827 52 A HN 0.262 nan 8.150 nan 0.000 0.443 53 L N -0.923 120.300 121.223 -0.000 0.000 1.988 53 L HA -0.206 4.134 4.340 0.000 0.000 0.207 53 L C 2.555 179.425 176.870 -0.000 0.000 1.071 53 L CA 1.811 56.651 54.840 -0.000 0.000 0.744 53 L CB -0.705 41.354 42.059 -0.000 0.000 0.893 53 L HN 0.361 nan 8.230 nan 0.000 0.433 54 K N 0.447 120.847 120.400 -0.000 0.000 2.005 54 K HA -0.283 4.037 4.320 0.000 0.000 0.229 54 K C 1.965 178.565 176.600 -0.001 0.000 1.050 54 K CA 2.321 58.608 56.287 -0.001 0.000 0.994 54 K CB -0.554 31.945 32.500 -0.001 0.000 0.736 54 K HN 0.207 nan 8.250 nan 0.000 0.448 55 I N 0.850 121.420 120.570 -0.001 0.000 2.151 55 I HA -0.370 3.800 4.170 0.000 0.000 0.243 55 I C 2.749 178.866 176.117 -0.001 0.000 1.080 55 I CA 1.313 62.612 61.300 -0.001 0.000 1.339 55 I CB -0.453 37.547 38.000 -0.001 0.000 1.039 55 I HN 0.422 nan 8.210 nan 0.000 0.409 56 M N 0.819 120.418 119.600 -0.001 0.000 2.108 56 M HA -0.298 4.182 4.480 0.000 0.000 0.257 56 M C 2.458 178.757 176.300 -0.001 0.000 1.071 56 M CA 1.978 57.278 55.300 -0.000 0.000 1.093 56 M CB -0.566 32.034 32.600 -0.000 0.000 1.345 56 M HN 0.156 nan 8.290 nan 0.000 0.403 57 R N -0.016 120.484 120.500 -0.001 0.000 2.189 57 R HA -0.149 4.191 4.340 0.000 0.000 0.223 57 R C 2.213 178.513 176.300 -0.001 0.000 1.092 57 R CA 1.419 57.519 56.100 -0.001 0.000 0.989 57 R CB -0.006 30.294 30.300 -0.001 0.000 0.876 57 R HN 0.405 nan 8.270 nan 0.000 0.457 58 K N -0.320 120.079 120.400 -0.002 0.000 2.005 58 K HA -0.011 4.309 4.320 0.000 0.000 0.206 58 K C 1.948 178.546 176.600 -0.003 0.000 1.044 58 K CA 1.033 57.318 56.287 -0.002 0.000 0.942 58 K CB -0.181 32.318 32.500 -0.002 0.000 0.727 58 K HN 0.141 nan 8.250 nan 0.000 0.439 59 A N 1.834 124.652 122.820 -0.002 0.000 1.915 59 A HA -0.343 3.977 4.320 0.000 0.000 0.220 59 A C 2.027 179.609 177.584 -0.002 0.000 1.198 59 A CA 2.392 54.427 52.037 -0.003 0.000 0.647 59 A CB -0.975 18.024 19.000 -0.002 0.000 0.825 59 A HN 0.685 nan 8.150 nan 0.000 0.456 60 E N -0.440 119.759 120.200 -0.001 0.000 2.035 60 E HA -0.267 4.083 4.350 0.000 0.000 0.204 60 E C 2.262 178.861 176.600 -0.002 0.000 1.025 60 E CA 1.949 58.349 56.400 -0.001 0.000 0.835 60 E CB -0.315 29.385 29.700 0.000 0.000 0.764 60 E HN 0.623 nan 8.360 nan 0.000 0.457 61 S N 0.131 115.829 115.700 -0.003 0.000 2.365 61 S HA -0.219 4.251 4.470 0.000 0.000 0.221 61 S C 2.165 176.761 174.600 -0.007 0.000 1.037 61 S CA 1.616 59.814 58.200 -0.004 0.000 1.060 61 S CB -0.635 62.563 63.200 -0.004 0.000 0.974 61 S HN 0.441 nan 8.310 nan 0.000 0.427 62 L N 0.652 121.870 121.223 -0.008 0.000 2.051 62 L HA -0.183 4.157 4.340 0.000 0.000 0.214 62 L C 2.412 179.274 176.870 -0.012 0.000 1.076 62 L CA 1.920 56.754 54.840 -0.010 0.000 0.758 62 L CB -0.452 41.602 42.059 -0.009 0.000 0.890 62 L HN 0.481 nan 8.230 nan 0.000 0.433 63 I N -0.937 119.627 120.570 -0.008 0.000 2.179 63 I HA -0.318 3.852 4.170 0.000 0.000 0.242 63 I C 2.213 178.324 176.117 -0.009 0.000 1.088 63 I CA 1.343 62.638 61.300 -0.007 0.000 1.357 63 I CB -0.479 37.520 38.000 -0.002 0.000 1.051 63 I HN 0.281 nan 8.210 nan 0.000 0.409 64 D N 1.177 121.574 120.400 -0.006 0.000 2.084 64 D HA -0.174 4.466 4.640 0.000 0.000 0.194 64 D C 2.181 178.470 176.300 -0.018 0.000 0.990 64 D CA 1.323 55.320 54.000 -0.005 0.000 0.826 64 D CB -0.062 40.738 40.800 -0.000 0.000 0.971 64 D HN 0.250 nan 8.370 nan 0.000 0.453 65 K N 0.464 120.851 120.400 -0.022 0.000 2.211 65 K HA -0.099 4.221 4.320 0.000 0.000 0.204 65 K C 2.063 178.629 176.600 -0.056 0.000 1.047 65 K CA 0.858 57.125 56.287 -0.034 0.000 0.935 65 K CB -0.025 32.459 32.500 -0.026 0.000 0.728 65 K HN 0.030 nan 8.250 nan 0.000 0.452 66 A N 1.579 124.370 122.820 -0.049 0.000 1.908 66 A HA -0.139 4.181 4.320 0.000 0.000 0.218 66 A C 2.307 179.821 177.584 -0.117 0.000 1.181 66 A CA 1.894 53.893 52.037 -0.064 0.000 0.627 66 A CB -0.584 18.393 19.000 -0.039 0.000 0.818 66 A HN 0.335 nan 8.150 nan 0.000 0.445 67 A N -0.960 121.801 122.820 -0.099 0.000 2.216 67 A HA 0.004 4.324 4.320 0.000 0.000 0.214 67 A C 1.891 179.294 177.584 -0.301 0.000 1.160 67 A CA 1.918 53.869 52.037 -0.142 0.000 0.725 67 A CB -0.345 18.663 19.000 0.013 0.000 0.784 67 A HN 0.409 nan 8.150 nan 0.000 0.472 68 K N 0.216 120.495 120.400 -0.202 0.000 2.057 68 K HA -0.011 4.309 4.320 0.000 0.000 0.207 68 K C 1.250 177.668 176.600 -0.303 0.000 1.049 68 K CA 1.468 57.658 56.287 -0.162 0.000 0.931 68 K CB -0.539 31.909 32.500 -0.086 0.000 0.714 68 K HN 0.414 nan 8.250 nan 0.000 0.440 69 G N -1.505 107.077 108.800 -0.364 0.000 2.890 69 G HA2 0.223 4.183 3.960 0.000 0.000 0.189 69 G HA3 0.223 4.183 3.960 0.000 0.000 0.189 69 G C -0.556 174.009 174.900 -0.560 0.000 1.342 69 G CA -0.013 44.881 45.100 -0.343 0.000 1.026 69 G HN 0.192 nan 8.290 nan 0.000 0.579 70 S N -0.967 114.622 115.700 -0.184 0.000 2.519 70 S HA 0.271 4.741 4.470 0.000 0.000 0.245 70 S C 0.826 175.415 174.600 -0.020 0.000 1.152 70 S CA 0.044 58.237 58.200 -0.011 0.000 1.175 70 S CB 0.592 63.841 63.200 0.083 0.000 0.829 70 S HN 0.323 nan 8.310 nan 0.000 0.472 71 T N 1.365 115.874 114.554 -0.076 0.000 3.033 71 T HA 0.366 4.716 4.350 0.000 0.000 0.248 71 T C 1.176 175.869 174.700 -0.011 0.000 1.040 71 T CA 0.419 62.496 62.100 -0.038 0.000 1.133 71 T CB -0.049 68.789 68.868 -0.050 0.000 0.895 71 T HN 0.379 nan 8.240 nan 0.000 0.465 72 L N -2.034 119.183 121.223 -0.010 0.000 2.678 72 L HA 0.375 4.715 4.340 0.000 0.000 0.187 72 L C 0.058 176.996 176.870 0.113 0.000 1.073 72 L CA -0.197 54.662 54.840 0.032 0.000 0.883 72 L CB 0.004 42.071 42.059 0.014 0.000 1.501 72 L HN 0.299 nan 8.230 nan 0.000 0.488 73 H N 1.951 121.019 119.070 -0.003 0.000 3.937 73 H HA -0.263 4.293 4.556 0.000 0.000 0.250 73 H C 0.201 175.527 175.328 -0.003 0.000 0.600 73 H CA 0.726 56.773 56.048 -0.003 0.000 0.716 73 H CB 0.198 29.957 29.762 -0.003 0.000 1.183 73 H HN 0.404 nan 8.280 nan 0.000 0.290 74 K N 0.456 120.961 120.400 0.175 0.000 1.939 74 K HA -0.389 3.931 4.320 0.000 0.000 0.165 74 K C 0.649 177.276 176.600 0.045 0.000 1.508 74 K CA 1.722 58.043 56.287 0.058 0.000 0.525 74 K CB -1.084 31.413 32.500 -0.005 0.000 0.615 74 K HN 0.570 nan 8.250 nan 0.000 0.888 75 N N 1.146 119.859 118.700 0.022 0.000 2.137 75 N HA -0.162 4.578 4.740 0.000 0.000 0.190 75 N C 1.897 177.419 175.510 0.021 0.000 1.017 75 N CA 2.315 55.374 53.050 0.016 0.000 0.859 75 N CB -0.908 37.584 38.487 0.007 0.000 1.002 75 N HN 0.603 nan 8.380 nan 0.000 0.428 76 A N 0.960 123.797 122.820 0.028 0.000 1.896 76 A HA -0.187 4.133 4.320 0.000 0.000 0.220 76 A C 2.386 179.985 177.584 0.024 0.000 1.206 76 A CA 2.683 54.737 52.037 0.027 0.000 0.647 76 A CB -1.261 17.762 19.000 0.039 0.000 0.828 76 A HN 0.388 nan 8.150 nan 0.000 0.455 77 A N -0.623 122.216 122.820 0.031 0.000 1.855 77 A HA 0.199 4.519 4.320 0.000 0.000 0.215 77 A C 2.589 180.184 177.584 0.017 0.000 1.191 77 A CA 2.347 54.397 52.037 0.023 0.000 0.613 77 A CB -1.285 17.732 19.000 0.028 0.000 0.829 77 A HN 1.294 nan 8.150 nan 0.000 0.442 78 A N -0.195 122.637 122.820 0.019 0.000 1.884 78 A HA -0.283 4.037 4.320 0.000 0.000 0.219 78 A C 2.314 179.904 177.584 0.010 0.000 1.197 78 A CA 2.145 54.190 52.037 0.014 0.000 0.637 78 A CB -0.685 18.323 19.000 0.013 0.000 0.827 78 A HN 0.522 nan 8.150 nan 0.000 0.450 79 R N -0.405 120.101 120.500 0.010 0.000 2.094 79 R HA -0.173 4.167 4.340 0.000 0.000 0.239 79 R C 2.445 178.749 176.300 0.006 0.000 1.137 79 R CA 1.896 58.000 56.100 0.007 0.000 0.943 79 R CB -0.380 29.924 30.300 0.008 0.000 0.850 79 R HN 0.600 nan 8.270 nan 0.000 0.433 80 R N 0.372 120.877 120.500 0.007 0.000 2.091 80 R HA -0.147 4.193 4.340 0.000 0.000 0.238 80 R C 2.497 178.799 176.300 0.004 0.000 1.136 80 R CA 1.597 57.701 56.100 0.005 0.000 0.959 80 R CB -0.325 29.979 30.300 0.005 0.000 0.856 80 R HN 0.231 nan 8.270 nan 0.000 0.437 81 K N 0.375 120.778 120.400 0.005 0.000 2.057 81 K HA -0.145 4.175 4.320 0.000 0.000 0.207 81 K C 2.346 178.949 176.600 0.004 0.000 1.049 81 K CA 1.599 57.889 56.287 0.004 0.000 0.931 81 K CB -0.117 32.387 32.500 0.006 0.000 0.714 81 K HN 0.021 nan 8.250 nan 0.000 0.440 82 S N 0.929 116.632 115.700 0.004 0.000 2.349 82 S HA -0.197 4.273 4.470 0.000 0.000 0.216 82 S C 1.929 176.530 174.600 0.003 0.000 1.033 82 S CA 1.683 59.885 58.200 0.004 0.000 1.021 82 S CB -0.337 62.865 63.200 0.004 0.000 0.968 82 S HN 0.418 nan 8.310 nan 0.000 0.426 83 R N 0.709 121.210 120.500 0.003 0.000 2.170 83 R HA -0.065 4.275 4.340 0.000 0.000 0.242 83 R C 2.273 178.574 176.300 0.002 0.000 1.145 83 R CA 1.280 57.382 56.100 0.002 0.000 0.984 83 R CB -0.805 29.497 30.300 0.002 0.000 0.869 83 R HN 0.377 nan 8.270 nan 0.000 0.455 84 L N 1.407 122.631 121.223 0.002 0.000 1.988 84 L HA 0.010 4.350 4.340 0.000 0.000 0.207 84 L C 2.116 178.987 176.870 0.001 0.000 1.071 84 L CA 1.763 56.604 54.840 0.001 0.000 0.744 84 L CB -0.640 41.419 42.059 0.001 0.000 0.893 84 L HN 0.278 nan 8.230 nan 0.000 0.433 85 M N -0.889 118.712 119.600 0.002 0.000 2.763 85 M HA -0.164 4.316 4.480 0.000 0.000 0.244 85 M C 1.747 178.048 176.300 0.001 0.000 1.065 85 M CA 0.778 56.079 55.300 0.001 0.000 1.070 85 M CB -0.088 32.513 32.600 0.002 0.000 1.494 85 M HN 0.224 nan 8.290 nan 0.000 0.546 86 R N -0.140 120.361 120.500 0.001 0.000 2.009 86 R HA 0.102 4.442 4.340 0.000 0.000 0.206 86 R C 1.971 178.272 176.300 0.001 0.000 1.356 86 R CA 0.504 56.604 56.100 0.001 0.000 1.088 86 R CB -0.033 30.268 30.300 0.001 0.000 0.959 86 R HN 0.149 nan 8.270 nan 0.000 0.469 87 K N 0.635 121.036 120.400 0.001 0.000 2.107 87 K HA -0.186 4.134 4.320 0.000 0.000 0.211 87 K C 2.012 178.612 176.600 0.001 0.000 1.049 87 K CA 1.809 58.097 56.287 0.001 0.000 0.927 87 K CB -0.415 32.085 32.500 0.001 0.000 0.714 87 K HN -0.008 nan 8.250 nan 0.000 0.452 88 V N 1.306 121.220 119.914 0.001 0.000 2.233 88 V HA -0.289 3.831 4.120 0.000 0.000 0.247 88 V C 2.526 178.621 176.094 0.000 0.000 1.050 88 V CA 1.962 64.262 62.300 0.000 0.000 1.010 88 V CB -0.528 31.295 31.823 0.000 0.000 0.637 88 V HN 0.349 nan 8.190 nan 0.000 0.444 89 R N -0.323 120.178 120.500 0.001 0.000 2.070 89 R HA -0.193 4.147 4.340 0.000 0.000 0.232 89 R C 2.476 178.777 176.300 0.001 0.000 1.138 89 R CA 2.024 58.125 56.100 0.001 0.000 0.936 89 R CB -0.390 29.910 30.300 0.001 0.000 0.839 89 R HN 0.591 nan 8.270 nan 0.000 0.429 90 Q N -0.059 119.742 119.800 0.001 0.000 2.217 90 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 90 Q C 1.971 177.972 176.000 0.000 0.000 0.988 90 Q CA 1.504 57.307 55.803 0.001 0.000 0.878 90 Q CB -0.062 28.677 28.738 0.001 0.000 0.909 90 Q HN 0.312 nan 8.270 nan 0.000 0.424 91 L N -0.492 120.731 121.223 0.000 0.000 2.477 91 L HA 0.009 4.349 4.340 0.000 0.000 0.220 91 L C 1.271 178.142 176.870 0.000 0.000 1.106 91 L CA 0.403 55.243 54.840 0.000 0.000 0.851 91 L CB 0.258 42.317 42.059 0.000 0.000 0.994 91 L HN 0.127 nan 8.230 nan 0.000 0.462 92 L N 0.581 121.804 121.223 0.000 0.000 2.873 92 L HA 0.031 4.371 4.340 0.000 0.000 0.252 92 L C 0.363 177.233 176.870 0.000 0.000 1.266 92 L CA 0.114 54.954 54.840 0.000 0.000 1.111 92 L CB -0.303 41.756 42.059 0.000 0.000 1.440 92 L HN 0.166 nan 8.230 nan 0.000 0.427 93 E N 0.803 121.003 120.200 0.000 0.000 2.698 93 E HA 0.284 4.634 4.350 0.000 0.000 0.242 93 E C 0.594 177.194 176.600 0.000 0.000 1.243 93 E CA -0.023 56.377 56.400 0.000 0.000 1.483 93 E CB 1.173 30.873 29.700 0.000 0.000 1.495 93 E HN 0.272 nan 8.360 nan 0.000 0.440 94 A N 0.019 122.839 122.820 0.000 0.000 2.661 94 A HA 0.557 4.877 4.320 0.000 0.000 0.278 94 A C 0.724 178.308 177.584 0.000 0.000 1.090 94 A CA 0.202 52.239 52.037 0.000 0.000 0.969 94 A CB 0.318 19.318 19.000 0.000 0.000 1.240 94 A HN 0.312 nan 8.150 nan 0.000 0.578 95 A N -1.122 121.698 122.820 0.000 0.000 2.971 95 A HA 0.054 4.374 4.320 0.000 0.000 0.283 95 A C 1.349 178.933 177.584 0.000 0.000 1.410 95 A CA 1.244 53.282 52.037 0.000 0.000 0.735 95 A CB -1.687 17.313 19.000 0.000 0.000 1.056 95 A HN 1.700 nan 8.150 nan 0.000 0.465 96 G N -0.523 108.277 108.800 0.000 0.000 2.673 96 G HA2 0.655 4.615 3.960 0.000 0.000 0.208 96 G HA3 0.655 4.615 3.960 0.000 0.000 0.208 96 G C 1.014 175.914 174.900 0.000 0.000 1.128 96 G CA 1.609 46.709 45.100 0.000 0.000 0.805 96 G HN 2.699 nan 8.290 nan 0.000 0.526 97 A N 0.206 123.026 122.820 0.000 0.000 2.431 97 A HA 0.042 4.362 4.320 0.000 0.000 0.685 97 A C -2.092 175.492 177.584 0.000 0.000 0.140 97 A CA 0.141 52.178 52.037 0.000 0.000 0.038 97 A CB -1.383 17.617 19.000 0.000 0.000 3.966 97 A HN 0.322 nan 8.150 nan 0.000 0.547 98 P HA 0.165 nan 4.420 nan 0.000 0.254 98 P C 1.206 178.507 177.300 0.000 0.000 1.467 98 P CA 0.213 63.313 63.100 0.000 0.000 1.281 98 P CB -0.073 31.627 31.700 0.000 0.000 1.754 99 L N 2.836 124.059 121.223 0.000 0.000 1.924 99 L HA -0.203 4.137 4.340 0.000 0.000 0.222 99 L C 2.591 179.461 176.870 0.000 0.000 1.081 99 L CA 1.676 56.516 54.840 0.000 0.000 0.780 99 L CB -0.711 41.348 42.059 0.000 0.000 0.891 99 L HN 0.166 nan 8.230 nan 0.000 0.434 100 I N -0.108 120.462 120.570 0.000 0.000 2.454 100 I HA -0.140 4.030 4.170 0.000 0.000 0.254 100 I C 1.513 177.630 176.117 0.000 0.000 1.156 100 I CA 0.764 62.065 61.300 0.000 0.000 1.433 100 I CB -1.011 36.989 38.000 -0.000 0.000 1.082 100 I HN 0.624 nan 8.210 nan 0.000 0.432 101 G N 1.488 110.288 108.800 0.000 0.000 2.422 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.301 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.301 101 G C 0.823 175.723 174.900 0.000 0.000 0.981 101 G CA 0.375 45.476 45.100 0.000 0.000 0.994 101 G HN 0.535 nan 8.290 nan 0.000 0.514 102 G N 0.397 109.197 108.800 0.000 0.000 2.586 102 G HA2 0.374 4.334 3.960 0.000 0.000 0.199 102 G HA3 0.374 4.334 3.960 0.000 0.000 0.199 102 G C 1.454 176.354 174.900 0.001 0.000 1.614 102 G CA 0.447 45.547 45.100 0.000 0.000 0.921 102 G HN 1.371 nan 8.290 nan 0.000 0.428 103 G N 0.063 108.864 108.800 0.000 0.000 2.894 103 G HA2 0.386 4.346 3.960 0.000 0.000 0.265 103 G HA3 0.386 4.346 3.960 0.000 0.000 0.265 103 G C -0.386 174.515 174.900 0.001 0.000 0.735 103 G CA 0.082 45.182 45.100 0.001 0.000 2.064 103 G HN 0.292 nan 8.290 nan 0.000 0.590 104 L N 0.973 122.197 121.223 0.001 0.000 2.849 104 L HA 0.120 4.460 4.340 0.000 0.000 0.256 104 L C 0.246 177.117 176.870 0.001 0.000 0.951 104 L CA -0.843 53.998 54.840 0.001 0.000 1.003 104 L CB 1.532 43.591 42.059 0.001 0.000 1.408 104 L HN 0.311 nan 8.230 nan 0.000 0.463 105 S N 1.606 117.307 115.700 0.001 0.000 2.558 105 S HA 0.440 4.910 4.470 0.000 0.000 0.293 105 S C 0.813 175.414 174.600 0.001 0.000 1.292 105 S CA -0.022 58.179 58.200 0.001 0.000 1.063 105 S CB 1.300 64.500 63.200 0.001 0.000 0.831 105 S HN 0.693 nan 8.310 nan 0.000 0.499 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486