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 3cyo_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVQARQLLSG IVQQQNDLLR AIEAQQHLLQ LTVWGIKQLX XXXXXXXXXM DATA SEQUENCE EWDREINNYT SLIHSLIEKS QNQQEKNEQE LLE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 0.000 0.000 1.109 3 T CA 0.000 62.100 62.100 0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 0.000 0.000 0.612 4 V N 2.042 121.956 119.914 0.000 0.000 2.287 4 V HA -0.248 3.864 4.120 -0.014 0.000 0.248 4 V C 2.741 178.836 176.094 0.000 0.000 1.053 4 V CA 2.481 64.781 62.300 0.000 0.000 1.027 4 V CB -0.498 31.325 31.823 0.000 0.000 0.646 4 V HN 0.655 nan 8.190 nan 0.000 0.447 5 Q N -0.604 119.196 119.800 0.000 0.000 2.167 5 Q HA -0.130 4.202 4.340 -0.014 0.000 0.202 5 Q C 2.438 178.438 176.000 0.000 0.000 0.970 5 Q CA 1.523 57.327 55.803 0.000 0.000 0.855 5 Q CB -0.346 28.392 28.738 0.000 0.000 0.911 5 Q HN 0.687 nan 8.270 nan 0.000 0.438 6 A N 1.517 124.337 122.820 0.000 0.000 1.877 6 A HA -0.227 4.085 4.320 -0.014 0.000 0.216 6 A C 2.067 179.651 177.584 0.000 0.000 1.186 6 A CA 1.577 53.614 52.037 0.000 0.000 0.620 6 A CB -0.533 18.467 19.000 0.000 0.000 0.822 6 A HN 0.213 nan 8.150 nan 0.000 0.443 7 R N -1.335 119.165 120.500 0.000 0.000 2.120 7 R HA -0.150 4.182 4.340 -0.014 0.000 0.234 7 R C 2.352 178.652 176.300 0.000 0.000 1.123 7 R CA 1.337 57.438 56.100 0.000 0.000 0.975 7 R CB -0.175 30.125 30.300 0.000 0.000 0.866 7 R HN 0.466 nan 8.270 nan 0.000 0.446 8 Q N 0.713 120.514 119.800 0.000 0.000 1.993 8 Q HA -0.181 4.151 4.340 -0.014 0.000 0.202 8 Q C 2.049 178.049 176.000 0.000 0.000 0.984 8 Q CA 1.465 57.269 55.803 0.000 0.000 0.837 8 Q CB -0.565 28.173 28.738 0.000 0.000 0.902 8 Q HN 0.292 nan 8.270 nan 0.000 0.423 9 L N 0.355 121.578 121.223 0.000 0.000 1.989 9 L HA -0.175 4.156 4.340 -0.014 0.000 0.211 9 L C 2.246 179.116 176.870 0.000 0.000 1.071 9 L CA 1.654 56.494 54.840 0.000 0.000 0.749 9 L CB -0.784 41.275 42.059 0.000 0.000 0.890 9 L HN 0.243 nan 8.230 nan 0.000 0.431 10 L N -1.187 120.037 121.223 0.001 0.000 2.127 10 L HA -0.220 4.112 4.340 -0.014 0.000 0.211 10 L C 2.695 179.566 176.870 0.001 0.000 1.089 10 L CA 1.468 56.308 54.840 0.001 0.000 0.757 10 L CB -0.794 41.265 42.059 0.001 0.000 0.899 10 L HN 0.368 nan 8.230 nan 0.000 0.434 11 S N -0.173 115.528 115.700 0.001 0.000 2.387 11 S HA -0.087 4.375 4.470 -0.014 0.000 0.226 11 S C 1.963 176.564 174.600 0.001 0.000 1.026 11 S CA 1.227 59.427 58.200 0.001 0.000 0.972 11 S CB -0.259 62.941 63.200 0.001 0.000 0.814 11 S HN 0.529 nan 8.310 nan 0.000 0.477 12 G N 0.883 109.684 108.800 0.001 0.000 2.464 12 G HA2 0.017 3.969 3.960 -0.014 0.000 0.217 12 G HA3 0.017 3.969 3.960 -0.014 0.000 0.217 12 G C 1.351 176.252 174.900 0.001 0.000 1.138 12 G CA 0.394 45.495 45.100 0.001 0.000 0.793 12 G HN 0.541 nan 8.290 nan 0.000 0.539 13 I N 0.433 121.003 120.570 0.001 0.000 2.202 13 I HA -0.137 4.024 4.170 -0.014 0.000 0.242 13 I C 2.714 178.832 176.117 0.001 0.000 1.091 13 I CA 0.515 61.816 61.300 0.001 0.000 1.368 13 I CB -0.180 37.820 38.000 0.001 0.000 1.058 13 I HN 0.002 nan 8.210 nan 0.000 0.410 14 V N 0.578 120.493 119.914 0.001 0.000 2.407 14 V HA -0.304 3.808 4.120 -0.014 0.000 0.248 14 V C 2.438 178.533 176.094 0.002 0.000 1.055 14 V CA 2.026 64.327 62.300 0.002 0.000 1.049 14 V CB -0.647 31.178 31.823 0.002 0.000 0.662 14 V HN 0.453 nan 8.190 nan 0.000 0.455 15 Q N 0.506 120.307 119.800 0.002 0.000 2.046 15 Q HA -0.250 4.082 4.340 -0.014 0.000 0.200 15 Q C 2.196 178.197 176.000 0.002 0.000 0.975 15 Q CA 2.252 58.056 55.803 0.002 0.000 0.836 15 Q CB -0.521 28.218 28.738 0.001 0.000 0.896 15 Q HN 0.635 nan 8.270 nan 0.000 0.428 16 Q N 0.065 119.865 119.800 0.001 0.000 2.135 16 Q HA -0.201 4.131 4.340 -0.014 0.000 0.204 16 Q C 1.962 177.963 176.000 0.002 0.000 0.981 16 Q CA 2.150 57.954 55.803 0.001 0.000 0.856 16 Q CB -0.191 28.547 28.738 0.001 0.000 0.902 16 Q HN 0.600 nan 8.270 nan 0.000 0.425 17 Q N -0.448 119.353 119.800 0.002 0.000 2.124 17 Q HA -0.170 4.162 4.340 -0.014 0.000 0.202 17 Q C 1.893 177.895 176.000 0.003 0.000 0.977 17 Q CA 1.413 57.217 55.803 0.002 0.000 0.850 17 Q CB -0.234 28.506 28.738 0.002 0.000 0.901 17 Q HN 0.528 nan 8.270 nan 0.000 0.429 18 N N 0.884 119.587 118.700 0.004 0.000 2.142 18 N HA -0.175 4.556 4.740 -0.014 0.000 0.186 18 N C 1.220 176.733 175.510 0.005 0.000 1.023 18 N CA 1.536 54.589 53.050 0.005 0.000 0.852 18 N CB 0.037 38.527 38.487 0.005 0.000 0.998 18 N HN 0.072 nan 8.380 nan 0.000 0.424 19 D N 0.274 120.676 120.400 0.004 0.000 2.116 19 D HA -0.158 4.474 4.640 -0.014 0.000 0.193 19 D C 1.967 178.270 176.300 0.004 0.000 0.998 19 D CA 1.006 55.008 54.000 0.003 0.000 0.836 19 D CB -0.426 40.375 40.800 0.002 0.000 0.951 19 D HN 0.354 nan 8.370 nan 0.000 0.449 20 L N -0.001 121.224 121.223 0.003 0.000 2.083 20 L HA -0.146 4.186 4.340 -0.014 0.000 0.209 20 L C 2.396 179.269 176.870 0.004 0.000 1.083 20 L CA 0.406 55.248 54.840 0.002 0.000 0.752 20 L CB -0.358 41.702 42.059 0.001 0.000 0.899 20 L HN 0.084 nan 8.230 nan 0.000 0.433 21 L N 0.030 121.256 121.223 0.005 0.000 2.056 21 L HA -0.146 4.186 4.340 -0.014 0.000 0.207 21 L C 2.699 179.577 176.870 0.013 0.000 1.078 21 L CA 1.644 56.488 54.840 0.007 0.000 0.749 21 L CB -0.478 41.585 42.059 0.008 0.000 0.901 21 L HN 0.078 nan 8.230 nan 0.000 0.433 22 R N -0.486 120.023 120.500 0.015 0.000 2.092 22 R HA -0.032 4.299 4.340 -0.014 0.000 0.231 22 R C 2.268 178.583 176.300 0.024 0.000 1.119 22 R CA 1.071 57.185 56.100 0.023 0.000 0.970 22 R CB -0.656 29.654 30.300 0.015 0.000 0.864 22 R HN 0.506 nan 8.270 nan 0.000 0.440 23 A N 1.632 124.461 122.820 0.015 0.000 1.865 23 A HA -0.179 4.133 4.320 -0.014 0.000 0.217 23 A C 2.168 179.762 177.584 0.017 0.000 1.191 23 A CA 1.386 53.431 52.037 0.013 0.000 0.623 23 A CB -0.555 18.449 19.000 0.007 0.000 0.826 23 A HN 0.185 nan 8.150 nan 0.000 0.444 24 I N -0.545 120.031 120.570 0.009 0.000 2.286 24 I HA -0.257 3.904 4.170 -0.014 0.000 0.248 24 I C 2.503 178.622 176.117 0.004 0.000 1.115 24 I CA 1.567 62.867 61.300 -0.000 0.000 1.392 24 I CB -0.368 37.626 38.000 -0.010 0.000 1.065 24 I HN 0.452 nan 8.210 nan 0.000 0.418 25 E N 0.753 120.969 120.200 0.026 0.000 2.072 25 E HA -0.188 4.154 4.350 -0.014 0.000 0.191 25 E C 2.353 179.051 176.600 0.164 0.000 0.985 25 E CA 1.202 57.637 56.400 0.059 0.000 0.801 25 E CB -0.158 29.595 29.700 0.089 0.000 0.750 25 E HN 0.512 nan 8.360 nan 0.000 0.452 26 A N 1.166 124.069 122.820 0.138 0.000 1.930 26 A HA -0.225 4.087 4.320 -0.014 0.000 0.217 26 A C 2.005 179.657 177.584 0.114 0.000 1.175 26 A CA 1.225 53.344 52.037 0.137 0.000 0.627 26 A CB -0.346 18.679 19.000 0.043 0.000 0.815 26 A HN 0.169 nan 8.150 nan 0.000 0.443 27 Q N -1.280 118.558 119.800 0.063 0.000 2.291 27 Q HA -0.203 4.129 4.340 -0.014 0.000 0.205 27 Q C 2.191 178.209 176.000 0.031 0.000 0.970 27 Q CA 1.365 57.192 55.803 0.040 0.000 0.876 27 Q CB -0.083 28.664 28.738 0.015 0.000 0.935 27 Q HN 0.744 nan 8.270 nan 0.000 0.455 28 Q N 0.184 119.990 119.800 0.011 0.000 2.046 28 Q HA -0.177 4.155 4.340 -0.014 0.000 0.200 28 Q C 1.717 177.700 176.000 -0.028 0.000 0.975 28 Q CA 1.577 57.345 55.803 -0.059 0.000 0.836 28 Q CB -0.144 28.492 28.738 -0.171 0.000 0.896 28 Q HN 0.478 nan 8.270 nan 0.000 0.428 29 H N -0.338 118.736 119.070 0.008 0.000 2.394 29 H HA -0.157 4.386 4.556 -0.022 0.000 0.297 29 H C 2.006 177.345 175.328 0.019 0.000 1.113 29 H CA 1.745 57.805 56.048 0.020 0.000 1.277 29 H CB 0.002 29.770 29.762 0.009 0.000 1.370 29 H HN 0.275 nan 8.280 nan 0.000 0.506 30 L N 0.112 121.417 121.223 0.138 0.000 2.131 30 L HA -0.113 4.218 4.340 -0.014 0.000 0.206 30 L C 2.664 179.579 176.870 0.075 0.000 1.087 30 L CA 0.373 55.265 54.840 0.087 0.000 0.767 30 L CB -0.182 41.916 42.059 0.064 0.000 0.917 30 L HN 0.148 nan 8.230 nan 0.000 0.441 31 L N -0.956 120.301 121.223 0.057 0.000 2.093 31 L HA -0.211 4.121 4.340 -0.014 0.000 0.208 31 L C 2.620 179.536 176.870 0.077 0.000 1.085 31 L CA 0.794 55.665 54.840 0.052 0.000 0.755 31 L CB -0.292 41.776 42.059 0.014 0.000 0.904 31 L HN 0.278 nan 8.230 nan 0.000 0.435 32 Q N 0.210 120.054 119.800 0.073 0.000 2.084 32 Q HA -0.149 4.182 4.340 -0.014 0.000 0.202 32 Q C 2.181 178.273 176.000 0.154 0.000 0.978 32 Q CA 1.614 57.478 55.803 0.101 0.000 0.844 32 Q CB -0.240 28.543 28.738 0.074 0.000 0.898 32 Q HN 0.433 nan 8.270 nan 0.000 0.426 33 L N -0.350 120.949 121.223 0.128 0.000 2.056 33 L HA -0.171 4.161 4.340 -0.014 0.000 0.207 33 L C 2.411 179.416 176.870 0.225 0.000 1.078 33 L CA 1.741 56.668 54.840 0.145 0.000 0.749 33 L CB -1.001 41.101 42.059 0.072 0.000 0.901 33 L HN 0.387 nan 8.230 nan 0.000 0.433 34 T N -3.288 111.369 114.554 0.171 0.000 2.833 34 T HA -0.111 4.231 4.350 -0.014 0.000 0.269 34 T C 1.788 176.617 174.700 0.215 0.000 1.054 34 T CA 1.113 63.317 62.100 0.174 0.000 1.135 34 T CB -0.630 68.314 68.868 0.127 0.000 0.869 34 T HN 0.080 nan 8.240 nan 0.000 0.466 35 V N -0.172 119.876 119.914 0.223 0.000 2.307 35 V HA -0.061 4.051 4.120 -0.014 0.000 0.245 35 V C 2.226 178.491 176.094 0.285 0.000 1.045 35 V CA 1.663 64.117 62.300 0.256 0.000 1.024 35 V CB -0.964 30.967 31.823 0.180 0.000 0.651 35 V HN 0.692 nan 8.190 nan 0.000 0.449 36 W N 1.251 122.614 121.300 0.104 0.000 2.317 36 W HA -0.162 4.488 4.660 -0.017 0.000 0.318 36 W C 2.355 178.922 176.519 0.080 0.000 1.227 36 W CA 2.339 59.736 57.345 0.087 0.000 1.269 36 W CB -0.778 28.721 29.460 0.065 0.000 1.155 36 W HN 0.260 nan 8.180 nan 0.000 0.484 37 G N 0.758 109.825 108.800 0.445 0.000 2.514 37 G HA2 -0.340 3.612 3.960 -0.014 0.000 0.217 37 G HA3 -0.340 3.612 3.960 -0.014 0.000 0.217 37 G C 1.479 176.398 174.900 0.031 0.000 1.198 37 G CA 1.789 47.042 45.100 0.254 0.000 0.780 37 G HN 0.356 nan 8.290 nan 0.000 0.565 38 I N 0.529 121.147 120.570 0.080 0.000 2.236 38 I HA -0.218 3.944 4.170 -0.014 0.000 0.249 38 I C 2.656 178.736 176.117 -0.061 0.000 1.102 38 I CA 1.630 62.942 61.300 0.020 0.000 1.365 38 I CB -0.154 37.913 38.000 0.112 0.000 1.051 38 I HN 0.182 nan 8.210 nan 0.000 0.420 39 K N 0.251 120.619 120.400 -0.054 0.000 2.365 39 K HA -0.092 4.220 4.320 -0.014 0.000 0.197 39 K C 1.926 178.370 176.600 -0.260 0.000 1.042 39 K CA 0.452 56.678 56.287 -0.101 0.000 0.987 39 K CB 0.267 32.745 32.500 -0.038 0.000 0.779 39 K HN 0.204 nan 8.250 nan 0.000 0.484 40 Q N 0.125 119.691 119.800 -0.389 0.000 2.378 40 Q HA 0.018 4.350 4.340 -0.014 0.000 0.205 40 Q C 0.200 176.067 176.000 -0.223 0.000 0.954 40 Q CA 0.602 56.155 55.803 -0.417 0.000 0.901 40 Q CB 0.032 28.435 28.738 -0.558 0.000 0.981 40 Q HN 0.146 nan 8.270 nan 0.000 0.483 53 E N 0.165 120.442 120.200 0.128 0.000 2.274 53 E HA -0.091 4.251 4.350 -0.014 0.000 0.194 53 E C 1.599 178.293 176.600 0.157 0.000 0.996 53 E CA 1.628 58.095 56.400 0.112 0.000 0.840 53 E CB -0.051 29.699 29.700 0.084 0.000 0.772 53 E HN 0.475 nan 8.360 nan 0.000 0.491 54 W N 1.934 123.248 121.300 0.024 0.000 2.290 54 W HA -0.281 4.372 4.660 -0.012 0.000 0.311 54 W C 1.238 177.779 176.519 0.038 0.000 1.238 54 W CA 2.528 59.892 57.345 0.032 0.000 1.255 54 W CB -0.289 29.183 29.460 0.020 0.000 1.145 54 W HN 0.173 nan 8.180 nan 0.000 0.506 55 D N -1.086 119.445 120.400 0.219 0.000 2.178 55 D HA -0.179 4.453 4.640 -0.014 0.000 0.201 55 D C 2.322 178.576 176.300 -0.076 0.000 0.980 55 D CA 1.290 55.308 54.000 0.030 0.000 0.842 55 D CB -0.140 40.753 40.800 0.155 0.000 0.948 55 D HN 0.089 nan 8.370 nan 0.000 0.472 56 R N 0.546 121.030 120.500 -0.027 0.000 2.066 56 R HA -0.064 4.268 4.340 -0.014 0.000 0.232 56 R C 2.052 178.297 176.300 -0.091 0.000 1.131 56 R CA 0.919 56.991 56.100 -0.046 0.000 0.955 56 R CB -0.329 29.963 30.300 -0.015 0.000 0.851 56 R HN 0.370 nan 8.270 nan 0.000 0.432 57 E N 0.513 120.660 120.200 -0.089 0.000 2.110 57 E HA -0.147 4.195 4.350 -0.014 0.000 0.193 57 E C 2.028 178.604 176.600 -0.040 0.000 0.988 57 E CA 0.797 57.168 56.400 -0.047 0.000 0.804 57 E CB -0.033 29.685 29.700 0.030 0.000 0.745 57 E HN 0.174 nan 8.360 nan 0.000 0.458 58 I N 1.938 122.362 120.570 -0.243 0.000 2.208 58 I HA -0.255 3.907 4.170 -0.014 0.000 0.245 58 I C 1.774 177.827 176.117 -0.105 0.000 1.097 58 I CA 1.313 62.455 61.300 -0.262 0.000 1.363 58 I CB -1.041 36.646 38.000 -0.522 0.000 1.051 58 I HN 0.148 nan 8.210 nan 0.000 0.413 59 N N 0.980 119.615 118.700 -0.108 0.000 2.216 59 N HA -0.168 4.564 4.740 -0.014 0.000 0.183 59 N C 1.647 177.111 175.510 -0.078 0.000 1.017 59 N CA 1.006 54.016 53.050 -0.066 0.000 0.861 59 N CB -0.701 37.750 38.487 -0.060 0.000 0.986 59 N HN 0.393 nan 8.380 nan 0.000 0.428 60 N N 0.513 119.124 118.700 -0.149 0.000 2.166 60 N HA -0.157 4.574 4.740 -0.014 0.000 0.186 60 N C 1.294 176.625 175.510 -0.297 0.000 1.019 60 N CA 1.359 54.251 53.050 -0.262 0.000 0.856 60 N CB -0.227 38.009 38.487 -0.419 0.000 0.993 60 N HN 0.225 nan 8.380 nan 0.000 0.426 61 Y N -0.017 120.246 120.300 -0.063 0.000 2.347 61 Y HA 0.137 4.681 4.550 -0.010 0.000 0.294 61 Y C 2.529 178.402 175.900 -0.045 0.000 1.117 61 Y CA 1.156 59.221 58.100 -0.058 0.000 1.184 61 Y CB -0.667 37.746 38.460 -0.078 0.000 1.047 61 Y HN 0.023 nan 8.280 nan 0.000 0.546 62 T N -0.890 113.725 114.554 0.102 0.000 2.720 62 T HA -0.261 4.081 4.350 -0.014 0.000 0.268 62 T C 2.233 177.040 174.700 0.178 0.000 1.037 62 T CA 1.839 64.003 62.100 0.108 0.000 1.144 62 T CB -0.534 68.398 68.868 0.106 0.000 0.864 62 T HN 0.344 nan 8.240 nan 0.000 0.444 63 S N 0.778 116.536 115.700 0.096 0.000 2.355 63 S HA -0.082 4.380 4.470 -0.014 0.000 0.222 63 S C 2.045 176.684 174.600 0.065 0.000 1.031 63 S CA 1.036 59.283 58.200 0.078 0.000 0.993 63 S CB -0.535 62.666 63.200 0.002 0.000 0.859 63 S HN 0.318 nan 8.310 nan 0.000 0.453 64 L N 1.411 122.648 121.223 0.022 0.000 2.013 64 L HA -0.016 4.316 4.340 -0.014 0.000 0.212 64 L C 2.083 178.971 176.870 0.030 0.000 1.073 64 L CA 1.914 56.765 54.840 0.019 0.000 0.753 64 L CB -0.956 41.116 42.059 0.021 0.000 0.890 64 L HN 0.484 nan 8.230 nan 0.000 0.432 65 I N -1.110 119.472 120.570 0.020 0.000 2.439 65 I HA -0.200 3.961 4.170 -0.014 0.000 0.251 65 I C 2.251 178.301 176.117 -0.111 0.000 1.139 65 I CA 1.432 62.700 61.300 -0.053 0.000 1.438 65 I CB -0.508 37.429 38.000 -0.106 0.000 1.085 65 I HN 0.409 nan 8.210 nan 0.000 0.427 66 H N -1.129 117.934 119.070 -0.011 0.000 2.423 66 H HA -0.049 4.510 4.556 0.006 0.000 0.297 66 H C 2.511 177.830 175.328 -0.014 0.000 1.075 66 H CA 1.551 57.587 56.048 -0.020 0.000 1.342 66 H CB -0.014 29.730 29.762 -0.028 0.000 1.395 66 H HN 0.251 nan 8.280 nan 0.000 0.530 67 S N -0.098 115.658 115.700 0.095 0.000 2.348 67 S HA -0.122 4.339 4.470 -0.014 0.000 0.221 67 S C 2.038 176.654 174.600 0.027 0.000 1.033 67 S CA 1.068 59.297 58.200 0.048 0.000 1.010 67 S CB -0.227 62.990 63.200 0.029 0.000 0.891 67 S HN 0.287 nan 8.310 nan 0.000 0.442 68 L N 0.852 122.083 121.223 0.014 0.000 2.083 68 L HA -0.076 4.255 4.340 -0.014 0.000 0.209 68 L C 2.228 179.098 176.870 0.001 0.000 1.083 68 L CA 1.022 55.864 54.840 0.004 0.000 0.752 68 L CB -0.588 41.470 42.059 -0.002 0.000 0.899 68 L HN 0.337 nan 8.230 nan 0.000 0.433 69 I N -0.042 120.524 120.570 -0.007 0.000 2.226 69 I HA -0.290 3.872 4.170 -0.014 0.000 0.245 69 I C 2.620 178.747 176.117 0.016 0.000 1.100 69 I CA 1.337 62.635 61.300 -0.004 0.000 1.374 69 I CB -0.207 37.781 38.000 -0.021 0.000 1.057 69 I HN 0.314 nan 8.210 nan 0.000 0.413 70 E N 1.662 121.879 120.200 0.028 0.000 2.017 70 E HA -0.306 4.036 4.350 -0.014 0.000 0.193 70 E C 2.216 178.827 176.600 0.018 0.000 0.997 70 E CA 1.758 58.175 56.400 0.028 0.000 0.804 70 E CB -0.090 29.629 29.700 0.032 0.000 0.757 70 E HN 0.236 nan 8.360 nan 0.000 0.448 71 K N -0.056 120.353 120.400 0.015 0.000 2.059 71 K HA -0.215 4.097 4.320 -0.014 0.000 0.212 71 K C 2.233 178.838 176.600 0.008 0.000 1.050 71 K CA 2.047 58.340 56.287 0.010 0.000 0.927 71 K CB -0.222 32.283 32.500 0.008 0.000 0.714 71 K HN 0.078 nan 8.250 nan 0.000 0.447 72 S N 0.913 116.617 115.700 0.008 0.000 2.356 72 S HA -0.191 4.271 4.470 -0.014 0.000 0.223 72 S C 1.911 176.516 174.600 0.008 0.000 1.032 72 S CA 1.454 59.658 58.200 0.006 0.000 1.005 72 S CB -0.305 62.897 63.200 0.004 0.000 0.867 72 S HN 0.408 nan 8.310 nan 0.000 0.449 73 Q N 0.904 120.711 119.800 0.011 0.000 2.152 73 Q HA -0.137 4.195 4.340 -0.014 0.000 0.206 73 Q C 1.903 177.909 176.000 0.011 0.000 0.985 73 Q CA 1.207 57.018 55.803 0.013 0.000 0.863 73 Q CB -0.242 28.507 28.738 0.018 0.000 0.904 73 Q HN 0.445 nan 8.270 nan 0.000 0.422 74 N N 0.416 119.122 118.700 0.010 0.000 2.080 74 N HA -0.168 4.564 4.740 -0.014 0.000 0.189 74 N C 1.723 177.237 175.510 0.007 0.000 1.036 74 N CA 1.124 54.179 53.050 0.008 0.000 0.846 74 N CB -0.312 38.180 38.487 0.008 0.000 1.015 74 N HN 0.157 nan 8.380 nan 0.000 0.423 75 Q N 1.083 120.887 119.800 0.006 0.000 2.234 75 Q HA -0.166 4.165 4.340 -0.014 0.000 0.206 75 Q C 1.879 177.882 176.000 0.005 0.000 0.980 75 Q CA 1.442 57.248 55.803 0.005 0.000 0.869 75 Q CB -0.191 28.550 28.738 0.004 0.000 0.912 75 Q HN 0.280 nan 8.270 nan 0.000 0.436 76 Q N 0.338 120.141 119.800 0.006 0.000 2.079 76 Q HA -0.149 4.183 4.340 -0.014 0.000 0.200 76 Q C 1.481 177.485 176.000 0.005 0.000 0.974 76 Q CA 2.032 57.838 55.803 0.005 0.000 0.840 76 Q CB -0.012 28.730 28.738 0.007 0.000 0.898 76 Q HN 0.584 nan 8.270 nan 0.000 0.430 77 E N -0.111 120.092 120.200 0.006 0.000 2.150 77 E HA -0.168 4.174 4.350 -0.014 0.000 0.193 77 E C 1.778 178.381 176.600 0.004 0.000 0.985 77 E CA 0.999 57.402 56.400 0.005 0.000 0.814 77 E CB -0.079 29.625 29.700 0.006 0.000 0.752 77 E HN 0.296 nan 8.360 nan 0.000 0.466 78 K N 0.872 121.274 120.400 0.004 0.000 2.062 78 K HA -0.104 4.207 4.320 -0.014 0.000 0.205 78 K C 1.759 178.361 176.600 0.003 0.000 1.051 78 K CA 1.051 57.340 56.287 0.003 0.000 0.941 78 K CB 0.143 32.645 32.500 0.003 0.000 0.719 78 K HN -0.013 nan 8.250 nan 0.000 0.440 79 N N 1.439 120.141 118.700 0.003 0.000 2.223 79 N HA -0.157 4.575 4.740 -0.014 0.000 0.185 79 N C 1.275 176.786 175.510 0.002 0.000 1.016 79 N CA 1.281 54.332 53.050 0.003 0.000 0.863 79 N CB -0.072 38.416 38.487 0.003 0.000 0.983 79 N HN 0.395 nan 8.380 nan 0.000 0.429 80 E N 0.079 120.280 120.200 0.003 0.000 2.274 80 E HA -0.139 4.203 4.350 -0.014 0.000 0.194 80 E C 1.669 178.270 176.600 0.002 0.000 0.996 80 E CA 0.458 56.860 56.400 0.003 0.000 0.840 80 E CB 0.122 29.823 29.700 0.003 0.000 0.772 80 E HN 0.227 nan 8.360 nan 0.000 0.491 81 Q N 0.853 120.654 119.800 0.002 0.000 2.123 81 Q HA -0.093 4.239 4.340 -0.014 0.000 0.196 81 Q C 1.699 177.700 176.000 0.002 0.000 0.958 81 Q CA 1.076 56.881 55.803 0.002 0.000 0.841 81 Q CB 0.302 29.041 28.738 0.002 0.000 0.915 81 Q HN 0.090 nan 8.270 nan 0.000 0.455 82 E N -0.035 120.167 120.200 0.002 0.000 2.268 82 E HA -0.125 4.217 4.350 -0.014 0.000 0.195 82 E C 1.725 178.326 176.600 0.001 0.000 0.995 82 E CA 0.581 56.982 56.400 0.001 0.000 0.836 82 E CB -0.010 29.691 29.700 0.002 0.000 0.763 82 E HN 0.304 nan 8.360 nan 0.000 0.491 83 L N 0.180 121.404 121.223 0.001 0.000 2.270 83 L HA 0.004 4.336 4.340 -0.014 0.000 0.210 83 L C 1.668 178.539 176.870 0.001 0.000 1.104 83 L CA 0.870 55.710 54.840 0.001 0.000 0.804 83 L CB -0.041 42.018 42.059 0.001 0.000 0.937 83 L HN -0.009 nan 8.230 nan 0.000 0.450 84 L N 0.177 121.401 121.223 0.001 0.000 2.660 84 L HA 0.272 4.604 4.340 -0.014 0.000 0.238 84 L C 0.288 177.159 176.870 0.001 0.000 1.161 84 L CA 0.428 55.269 54.840 0.001 0.000 0.937 84 L CB -0.941 41.119 42.059 0.001 0.000 1.122 84 L HN 0.396 nan 8.230 nan 0.000 0.435 85 E N 0.000 120.201 120.200 0.001 0.000 2.725 85 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 85 E CA 0.000 56.401 56.400 0.001 0.000 0.976 85 E CB 0.000 29.701 29.700 0.001 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440