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 1eui_1_D DATA FIRST_RESID 15 DATA SEQUENCE QLVIQESILM LPEEVEEVIG NKPESDILVH TAYDESTDEN VMLLTSDAPE DATA SEQUENCE YKPWALVIQD SNGENKIKML 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.000 15 Q C 0.000 175.991 176.000 -0.015 0.000 0.000 15 Q CA 0.000 55.794 55.803 -0.015 0.000 0.000 15 Q CB 0.000 28.729 28.738 -0.015 0.000 0.000 16 L N 3.868 125.082 121.223 -0.016 0.000 3.257 16 L HA -0.111 4.230 4.340 0.001 0.000 0.317 16 L C -0.550 176.312 176.870 -0.012 0.000 0.906 16 L CA 0.534 55.366 54.840 -0.014 0.000 1.032 16 L CB -0.612 41.438 42.059 -0.015 0.000 1.616 16 L HN 0.222 nan 8.230 nan 0.000 0.447 17 V N 6.455 126.366 119.914 -0.004 0.000 2.427 17 V HA 0.141 4.261 4.120 0.001 0.000 0.268 17 V C 0.826 176.929 176.094 0.014 0.000 1.046 17 V CA -0.589 61.712 62.300 0.001 0.000 0.970 17 V CB 1.300 33.127 31.823 0.008 0.000 1.001 17 V HN 0.351 nan 8.190 nan 0.000 0.476 18 I N 5.204 125.777 120.570 0.006 0.000 2.396 18 I HA 0.189 4.360 4.170 0.001 0.000 0.289 18 I C 1.123 177.262 176.117 0.037 0.000 1.056 18 I CA 0.452 61.768 61.300 0.027 0.000 1.365 18 I CB 1.123 39.128 38.000 0.008 0.000 1.407 18 I HN 0.746 nan 8.210 nan 0.000 0.509 19 Q N 4.353 124.186 119.800 0.055 0.000 2.339 19 Q HA 0.036 4.376 4.340 0.001 0.000 0.205 19 Q C -0.119 175.905 176.000 0.041 0.000 0.925 19 Q CA 0.588 56.419 55.803 0.048 0.000 0.898 19 Q CB 0.615 29.390 28.738 0.061 0.000 1.013 19 Q HN 0.775 nan 8.270 nan 0.000 0.504 20 E N -1.544 118.686 120.200 0.051 0.000 2.407 20 E HA 0.513 4.864 4.350 0.001 0.000 0.279 20 E C -1.406 175.228 176.600 0.057 0.000 1.012 20 E CA -0.906 55.519 56.400 0.041 0.000 0.800 20 E CB 1.618 31.331 29.700 0.020 0.000 1.276 20 E HN -0.228 nan 8.360 nan 0.000 0.452 21 S N 1.812 117.532 115.700 0.032 0.000 2.746 21 S HA 0.370 4.840 4.470 0.001 0.000 0.273 21 S C -0.654 173.908 174.600 -0.063 0.000 1.172 21 S CA -0.709 57.478 58.200 -0.022 0.000 1.116 21 S CB 0.404 63.646 63.200 0.070 0.000 1.057 21 S HN 0.411 nan 8.310 nan 0.000 0.483 22 I N 3.277 123.795 120.570 -0.087 0.000 2.353 22 I HA 0.356 4.527 4.170 0.001 0.000 0.293 22 I C -0.132 175.941 176.117 -0.074 0.000 0.992 22 I CA -0.928 60.336 61.300 -0.060 0.000 1.268 22 I CB 1.276 39.253 38.000 -0.038 0.000 1.387 22 I HN 0.503 nan 8.210 nan 0.000 0.478 23 L N 8.099 129.294 121.223 -0.047 0.000 2.290 23 L HA 0.457 4.797 4.340 0.001 0.000 0.284 23 L C -0.401 176.445 176.870 -0.039 0.000 1.078 23 L CA 0.503 55.317 54.840 -0.043 0.000 0.815 23 L CB 0.558 42.603 42.059 -0.023 0.000 1.162 23 L HN 0.544 nan 8.230 nan 0.000 0.435 24 M N 4.612 124.183 119.600 -0.048 0.000 2.727 24 M HA 0.518 4.999 4.480 0.001 0.000 0.300 24 M C -1.123 175.139 176.300 -0.064 0.000 1.246 24 M CA -0.751 54.522 55.300 -0.046 0.000 0.835 24 M CB 2.194 34.772 32.600 -0.036 0.000 1.755 24 M HN 0.438 nan 8.290 nan 0.000 0.473 25 L N 0.726 121.913 121.223 -0.061 0.000 2.334 25 L HA 0.408 4.749 4.340 0.001 0.000 0.272 25 L C -1.853 174.960 176.870 -0.095 0.000 1.020 25 L CA -1.911 52.884 54.840 -0.075 0.000 0.812 25 L CB 0.944 42.971 42.059 -0.053 0.000 1.264 25 L HN 0.407 nan 8.230 nan 0.000 0.439 26 P HA -0.245 nan 4.420 nan 0.000 0.219 26 P C 0.840 178.089 177.300 -0.085 0.000 1.158 26 P CA 1.429 64.442 63.100 -0.143 0.000 0.895 26 P CB 0.321 31.947 31.700 -0.123 0.000 0.792 27 E N -0.681 119.487 120.200 -0.053 0.000 2.072 27 E HA -0.159 4.192 4.350 0.001 0.000 0.191 27 E C 1.964 178.557 176.600 -0.012 0.000 0.985 27 E CA 1.127 57.511 56.400 -0.025 0.000 0.801 27 E CB -0.766 28.922 29.700 -0.020 0.000 0.750 27 E HN 0.417 nan 8.360 nan 0.000 0.452 28 E N -0.014 120.176 120.200 -0.018 0.000 2.085 28 E HA -0.159 4.192 4.350 0.001 0.000 0.194 28 E C 2.039 178.647 176.600 0.014 0.000 0.994 28 E CA 1.489 57.887 56.400 -0.004 0.000 0.801 28 E CB -0.013 29.680 29.700 -0.011 0.000 0.743 28 E HN 0.107 nan 8.360 nan 0.000 0.453 29 V N 1.223 121.142 119.914 0.008 0.000 2.379 29 V HA -0.236 3.884 4.120 0.001 0.000 0.245 29 V C 2.393 178.553 176.094 0.111 0.000 1.044 29 V CA 1.998 64.336 62.300 0.062 0.000 1.036 29 V CB -0.619 31.211 31.823 0.012 0.000 0.664 29 V HN 0.282 nan 8.190 nan 0.000 0.453 30 E N 0.806 121.049 120.200 0.071 0.000 2.085 30 E HA -0.325 4.025 4.350 0.001 0.000 0.194 30 E C 2.228 178.873 176.600 0.075 0.000 0.994 30 E CA 1.746 58.203 56.400 0.095 0.000 0.801 30 E CB -0.209 29.522 29.700 0.052 0.000 0.743 30 E HN 0.729 nan 8.360 nan 0.000 0.453 31 E N -0.370 119.860 120.200 0.049 0.000 2.267 31 E HA -0.169 4.181 4.350 0.001 0.000 0.197 31 E C 1.678 178.305 176.600 0.045 0.000 0.998 31 E CA 1.252 57.675 56.400 0.038 0.000 0.830 31 E CB 0.301 30.016 29.700 0.025 0.000 0.751 31 E HN 0.233 nan 8.360 nan 0.000 0.491 32 V N 0.337 120.288 119.914 0.062 0.000 2.599 32 V HA -0.087 4.033 4.120 0.001 0.000 0.237 32 V C 2.082 178.218 176.094 0.070 0.000 1.081 32 V CA 0.365 62.702 62.300 0.061 0.000 1.107 32 V CB -0.059 31.803 31.823 0.066 0.000 0.808 32 V HN 0.261 nan 8.190 nan 0.000 0.486 33 I N 1.091 121.727 120.570 0.110 0.000 2.493 33 I HA 0.029 4.199 4.170 0.001 0.000 0.254 33 I C 2.142 178.306 176.117 0.078 0.000 1.160 33 I CA 1.734 63.096 61.300 0.104 0.000 1.445 33 I CB -1.542 36.585 38.000 0.212 0.000 1.086 33 I HN 0.587 nan 8.210 nan 0.000 0.433 34 G N 1.055 109.909 108.800 0.090 0.000 2.225 34 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 34 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 34 G C 0.371 175.324 174.900 0.087 0.000 0.988 34 G CA 0.059 45.199 45.100 0.067 0.000 0.625 34 G HN 0.458 nan 8.290 nan 0.000 0.527 35 N N -0.096 118.693 118.700 0.148 0.000 2.272 35 N HA 0.439 5.179 4.740 0.001 0.000 0.305 35 N C -1.070 174.622 175.510 0.304 0.000 1.103 35 N CA -0.706 52.465 53.050 0.202 0.000 0.791 35 N CB 1.809 40.416 38.487 0.199 0.000 1.356 35 N HN 0.116 nan 8.380 nan 0.000 0.486 36 K N 2.578 123.111 120.400 0.221 0.000 2.213 36 K HA 0.370 4.691 4.320 0.001 0.000 0.270 36 K C -2.399 174.207 176.600 0.009 0.000 1.002 36 K CA -1.707 54.642 56.287 0.103 0.000 0.868 36 K CB 1.173 33.693 32.500 0.033 0.000 1.093 36 K HN 0.322 nan 8.250 nan 0.000 0.454 37 P HA 0.044 nan 4.420 nan 0.000 0.276 37 P C -0.390 176.668 177.300 -0.403 0.000 1.230 37 P CA -0.045 62.552 63.100 -0.839 0.000 0.776 37 P CB 0.795 31.666 31.700 -1.381 0.000 0.888 38 E N 1.585 121.604 120.200 -0.301 0.000 2.485 38 E HA 0.076 4.427 4.350 0.001 0.000 0.194 38 E C 0.198 176.702 176.600 -0.160 0.000 1.098 38 E CA -0.278 56.027 56.400 -0.158 0.000 0.878 38 E CB -0.104 29.550 29.700 -0.077 0.000 0.939 38 E HN 0.479 nan 8.360 nan 0.000 0.503 39 S N -0.861 114.704 115.700 -0.225 0.000 2.680 39 S HA 0.149 4.619 4.470 0.001 0.000 0.276 39 S C -1.288 173.194 174.600 -0.197 0.000 1.189 39 S CA -1.135 56.965 58.200 -0.168 0.000 0.909 39 S CB 0.406 63.530 63.200 -0.127 0.000 1.227 39 S HN 0.055 nan 8.310 nan 0.000 0.501 40 D N 0.825 121.143 120.400 -0.136 0.000 2.399 40 D HA 0.387 5.027 4.640 0.001 0.000 0.241 40 D C -0.353 175.866 176.300 -0.135 0.000 1.133 40 D CA 0.300 54.228 54.000 -0.119 0.000 0.890 40 D CB 0.380 41.138 40.800 -0.070 0.000 1.201 40 D HN 0.367 nan 8.370 nan 0.000 0.432 41 I N 1.679 122.173 120.570 -0.127 0.000 2.603 41 I HA 0.309 4.480 4.170 0.001 0.000 0.300 41 I C 0.075 176.156 176.117 -0.060 0.000 1.017 41 I CA -0.698 60.543 61.300 -0.097 0.000 1.098 41 I CB 1.685 39.610 38.000 -0.125 0.000 1.279 41 I HN 0.159 nan 8.210 nan 0.000 0.437 42 L N 5.400 126.589 121.223 -0.057 0.000 2.294 42 L HA 0.419 4.760 4.340 0.001 0.000 0.283 42 L C -0.509 176.162 176.870 -0.331 0.000 1.015 42 L CA -0.749 53.965 54.840 -0.211 0.000 0.831 42 L CB 1.782 43.702 42.059 -0.232 0.000 1.217 42 L HN 0.197 nan 8.230 nan 0.000 0.420 43 V N 3.122 122.888 119.914 -0.247 0.000 2.372 43 V HA 0.132 4.253 4.120 0.001 0.000 0.261 43 V C -0.233 175.735 176.094 -0.209 0.000 1.055 43 V CA -0.434 61.778 62.300 -0.146 0.000 0.930 43 V CB 0.152 31.948 31.823 -0.044 0.000 1.031 43 V HN 0.579 nan 8.190 nan 0.000 0.479 44 H N 2.304 121.399 119.070 0.041 0.000 2.640 44 H HA 0.455 5.012 4.556 0.001 0.000 0.297 44 H C 0.232 175.576 175.328 0.027 0.000 1.073 44 H CA -0.210 55.849 56.048 0.019 0.000 1.305 44 H CB 0.812 30.577 29.762 0.005 0.000 1.404 44 H HN 0.578 nan 8.280 nan 0.000 0.459 45 T N 2.555 117.183 114.554 0.123 0.000 2.824 45 T HA 0.655 5.005 4.350 0.001 0.000 0.280 45 T C -0.204 174.554 174.700 0.097 0.000 0.995 45 T CA -0.797 61.360 62.100 0.096 0.000 1.009 45 T CB 1.294 70.204 68.868 0.070 0.000 0.955 45 T HN 0.652 nan 8.240 nan 0.000 0.452 46 A N 3.035 125.913 122.820 0.097 0.000 2.357 46 A HA 0.621 4.942 4.320 0.001 0.000 0.295 46 A C -1.209 176.453 177.584 0.129 0.000 1.121 46 A CA -0.713 51.379 52.037 0.092 0.000 0.742 46 A CB 0.579 19.609 19.000 0.050 0.000 1.181 46 A HN 0.799 nan 8.150 nan 0.000 0.454 47 Y N 1.735 122.042 120.300 0.011 0.000 2.307 47 Y HA 0.515 5.065 4.550 0.001 0.000 0.324 47 Y C -0.438 175.465 175.900 0.006 0.000 1.238 47 Y CA -0.487 57.618 58.100 0.008 0.000 1.280 47 Y CB 1.260 39.725 38.460 0.008 0.000 1.248 47 Y HN 0.572 nan 8.280 nan 0.000 0.508 48 D N 4.976 124.894 120.400 -0.803 0.000 2.438 48 D HA 0.121 4.762 4.640 0.001 0.000 0.257 48 D C 0.691 176.423 176.300 -0.947 0.000 1.148 48 D CA -0.107 53.492 54.000 -0.668 0.000 0.902 48 D CB 0.748 41.364 40.800 -0.306 0.000 1.062 48 D HN 0.728 nan 8.370 nan 0.000 0.518 49 E N 1.071 120.770 120.200 -0.835 0.000 2.149 49 E HA -0.248 4.102 4.350 0.001 0.000 0.215 49 E C 1.575 178.042 176.600 -0.221 0.000 1.055 49 E CA 1.627 57.791 56.400 -0.393 0.000 0.870 49 E CB 0.044 29.677 29.700 -0.113 0.000 0.764 49 E HN 0.579 nan 8.360 nan 0.000 0.463 50 S N -0.126 115.462 115.700 -0.188 0.000 2.374 50 S HA -0.127 4.343 4.470 0.001 0.000 0.207 50 S C 2.187 176.731 174.600 -0.094 0.000 1.042 50 S CA 2.094 60.230 58.200 -0.106 0.000 1.034 50 S CB -1.348 61.802 63.200 -0.084 0.000 1.018 50 S HN 0.380 nan 8.310 nan 0.000 0.419 51 T N -0.867 113.625 114.554 -0.102 0.000 2.996 51 T HA -0.021 4.329 4.350 0.001 0.000 0.271 51 T C 0.485 175.149 174.700 -0.061 0.000 1.126 51 T CA 1.071 63.130 62.100 -0.069 0.000 1.103 51 T CB -1.027 67.804 68.868 -0.062 0.000 0.870 51 T HN 0.463 nan 8.240 nan 0.000 0.528 52 D N 1.063 121.397 120.400 -0.109 0.000 2.705 52 D HA -0.141 4.499 4.640 0.001 0.000 0.240 52 D C -0.471 175.842 176.300 0.021 0.000 1.137 52 D CA 0.653 54.635 54.000 -0.031 0.000 0.677 52 D CB -1.354 39.478 40.800 0.053 0.000 1.049 52 D HN 0.790 nan 8.370 nan 0.000 0.427 53 E N -0.076 120.088 120.200 -0.059 0.000 2.256 53 E HA 0.436 4.786 4.350 0.001 0.000 0.267 53 E C -0.439 176.200 176.600 0.065 0.000 0.892 53 E CA -0.914 55.492 56.400 0.010 0.000 0.775 53 E CB 0.858 30.543 29.700 -0.026 0.000 1.207 53 E HN 0.088 nan 8.360 nan 0.000 0.420 54 N N 1.863 120.631 118.700 0.114 0.000 2.479 54 N HA 0.219 4.960 4.740 0.001 0.000 0.261 54 N C -1.180 174.379 175.510 0.081 0.000 0.979 54 N CA -0.266 52.871 53.050 0.144 0.000 0.930 54 N CB 1.770 40.345 38.487 0.146 0.000 1.172 54 N HN 0.113 nan 8.380 nan 0.000 0.499 55 V N 3.693 123.647 119.914 0.067 0.000 2.408 55 V HA 0.361 4.482 4.120 0.001 0.000 0.267 55 V C 0.477 176.609 176.094 0.063 0.000 1.047 55 V CA -0.156 62.173 62.300 0.048 0.000 0.937 55 V CB 0.436 32.276 31.823 0.029 0.000 0.999 55 V HN 0.501 nan 8.190 nan 0.000 0.472 56 M N 5.949 125.586 119.600 0.061 0.000 2.243 56 M HA 0.526 5.006 4.480 0.001 0.000 0.324 56 M C -0.917 175.436 176.300 0.088 0.000 1.031 56 M CA -0.277 55.070 55.300 0.078 0.000 0.949 56 M CB 2.292 34.934 32.600 0.069 0.000 1.615 56 M HN 0.461 nan 8.290 nan 0.000 0.430 57 L N 5.247 126.551 121.223 0.135 0.000 2.294 57 L HA 0.558 4.899 4.340 0.001 0.000 0.283 57 L C -1.322 175.695 176.870 0.244 0.000 1.015 57 L CA -0.640 54.299 54.840 0.165 0.000 0.831 57 L CB 0.831 42.983 42.059 0.156 0.000 1.217 57 L HN 0.695 nan 8.230 nan 0.000 0.420 58 L N 4.649 125.999 121.223 0.211 0.000 2.265 58 L HA 0.492 4.833 4.340 0.001 0.000 0.288 58 L C 0.387 177.451 176.870 0.322 0.000 1.058 58 L CA -0.307 54.686 54.840 0.255 0.000 0.809 58 L CB 1.333 43.605 42.059 0.355 0.000 1.179 58 L HN 0.574 nan 8.230 nan 0.000 0.429 59 T N -0.982 113.754 114.554 0.304 0.000 2.907 59 T HA 0.523 4.873 4.350 0.001 0.000 0.290 59 T C 0.125 174.967 174.700 0.237 0.000 1.066 59 T CA -0.738 61.558 62.100 0.327 0.000 1.012 59 T CB 1.830 70.958 68.868 0.433 0.000 1.184 59 T HN 0.559 nan 8.240 nan 0.000 0.522 60 S N 0.711 116.531 115.700 0.200 0.000 2.608 60 S HA 0.300 4.771 4.470 0.001 0.000 0.261 60 S C 0.039 174.707 174.600 0.114 0.000 1.314 60 S CA -0.517 57.734 58.200 0.086 0.000 0.992 60 S CB 0.123 63.347 63.200 0.040 0.000 0.935 60 S HN 0.918 nan 8.310 nan 0.000 0.564 61 D N 0.268 120.684 120.400 0.026 0.000 2.371 61 D HA 0.460 5.101 4.640 0.001 0.000 0.242 61 D C 0.461 176.695 176.300 -0.109 0.000 1.218 61 D CA 0.286 54.303 54.000 0.029 0.000 0.945 61 D CB 0.564 41.356 40.800 -0.012 0.000 1.137 61 D HN 0.897 nan 8.370 nan 0.000 0.464 62 A N 1.665 124.408 122.820 -0.128 0.000 2.547 62 A HA 0.251 4.572 4.320 0.001 0.000 0.233 62 A C -1.585 175.810 177.584 -0.316 0.000 1.067 62 A CA -0.491 51.276 52.037 -0.449 0.000 0.763 62 A CB -0.121 18.826 19.000 -0.088 0.000 1.007 62 A HN 0.668 nan 8.150 nan 0.000 0.506 63 P HA 0.209 nan 4.420 nan 0.000 0.262 63 P C 0.132 177.059 177.300 -0.620 0.000 1.651 63 P CA 0.087 62.856 63.100 -0.552 0.000 1.119 63 P CB 0.618 32.190 31.700 -0.214 0.000 1.552 64 E N -0.338 119.526 120.200 -0.561 0.000 2.079 64 E HA -0.036 4.314 4.350 0.001 0.000 0.191 64 E C -0.163 176.349 176.600 -0.148 0.000 0.961 64 E CA 0.412 56.650 56.400 -0.270 0.000 0.823 64 E CB -0.302 29.323 29.700 -0.125 0.000 0.789 64 E HN 0.066 nan 8.360 nan 0.000 0.459 65 Y N 0.564 120.900 120.300 0.061 0.000 3.825 65 Y HA -0.239 4.312 4.550 0.001 0.000 0.221 65 Y C 0.279 176.231 175.900 0.086 0.000 1.195 65 Y CA 0.454 58.608 58.100 0.090 0.000 1.699 65 Y CB -2.498 36.002 38.460 0.067 0.000 1.531 65 Y HN -0.007 nan 8.280 nan 0.000 0.640 66 K N 2.438 122.941 120.400 0.171 0.000 2.436 66 K HA 0.172 4.493 4.320 0.001 0.000 0.282 66 K C -2.320 174.393 176.600 0.187 0.000 1.044 66 K CA -1.367 55.006 56.287 0.142 0.000 1.028 66 K CB 0.569 33.128 32.500 0.098 0.000 0.919 66 K HN -0.074 nan 8.250 nan 0.000 0.474 67 P HA -0.103 nan 4.420 nan 0.000 0.264 67 P C -0.895 176.538 177.300 0.222 0.000 1.183 67 P CA 0.025 63.229 63.100 0.173 0.000 0.763 67 P CB 0.393 32.153 31.700 0.100 0.000 0.807 68 W N 4.604 125.941 121.300 0.061 0.000 3.517 68 W HA 0.540 5.200 4.660 0.001 0.000 0.234 68 W C -0.408 176.133 176.519 0.036 0.000 0.972 68 W CA 1.104 58.475 57.345 0.044 0.000 2.002 68 W CB 0.174 29.659 29.460 0.042 0.000 1.018 68 W HN 0.416 nan 8.180 nan 0.000 0.712 69 A N 0.774 123.506 122.820 -0.148 0.000 2.566 69 A HA 0.672 4.993 4.320 0.001 0.000 0.292 69 A C -2.308 175.225 177.584 -0.085 0.000 1.112 69 A CA -0.567 51.275 52.037 -0.326 0.000 0.707 69 A CB 1.369 19.976 19.000 -0.654 0.000 1.302 69 A HN 0.292 nan 8.150 nan 0.000 0.409 70 L N 1.020 122.184 121.223 -0.097 0.000 2.376 70 L HA 0.739 5.079 4.340 0.001 0.000 0.275 70 L C -1.484 175.366 176.870 -0.033 0.000 0.987 70 L CA -0.375 54.446 54.840 -0.031 0.000 0.828 70 L CB 1.804 43.845 42.059 -0.030 0.000 1.249 70 L HN 0.475 nan 8.230 nan 0.000 0.409 71 V N 6.130 126.044 119.914 -0.000 0.000 2.444 71 V HA 0.537 4.657 4.120 0.001 0.000 0.294 71 V C -0.179 175.924 176.094 0.015 0.000 1.022 71 V CA -0.611 61.691 62.300 0.003 0.000 0.850 71 V CB 1.617 33.451 31.823 0.018 0.000 0.992 71 V HN 0.524 nan 8.190 nan 0.000 0.426 72 I N 4.294 124.869 120.570 0.008 0.000 2.359 72 I HA 0.531 4.701 4.170 0.001 0.000 0.294 72 I C -0.105 176.023 176.117 0.018 0.000 0.987 72 I CA -0.227 61.081 61.300 0.013 0.000 1.225 72 I CB 1.518 39.520 38.000 0.004 0.000 1.366 72 I HN 0.772 nan 8.210 nan 0.000 0.466 73 Q N 4.817 124.634 119.800 0.029 0.000 2.337 73 Q HA 0.381 4.722 4.340 0.001 0.000 0.270 73 Q C -1.215 174.807 176.000 0.038 0.000 1.043 73 Q CA -0.689 55.133 55.803 0.032 0.000 0.794 73 Q CB 2.647 31.410 28.738 0.040 0.000 1.281 73 Q HN 0.801 nan 8.270 nan 0.000 0.446 74 D N 0.678 121.097 120.400 0.031 0.000 2.506 74 D HA 0.238 4.879 4.640 0.001 0.000 0.272 74 D C 0.525 176.851 176.300 0.043 0.000 1.214 74 D CA -0.445 53.574 54.000 0.032 0.000 1.067 74 D CB 0.641 41.453 40.800 0.019 0.000 1.117 74 D HN 0.413 nan 8.370 nan 0.000 0.578 75 S N -0.702 115.023 115.700 0.041 0.000 2.402 75 S HA -0.205 4.265 4.470 0.001 0.000 0.233 75 S C 0.933 175.555 174.600 0.037 0.000 1.030 75 S CA 1.267 59.496 58.200 0.047 0.000 1.003 75 S CB -0.837 62.385 63.200 0.038 0.000 0.813 75 S HN 0.662 nan 8.310 nan 0.000 0.477 76 N N -0.066 118.650 118.700 0.027 0.000 2.467 76 N HA 0.317 5.057 4.740 0.001 0.000 0.278 76 N C 0.640 176.162 175.510 0.019 0.000 1.306 76 N CA 0.359 53.421 53.050 0.021 0.000 0.905 76 N CB 0.742 39.238 38.487 0.016 0.000 1.236 76 N HN 0.376 nan 8.380 nan 0.000 0.509 77 G N 0.828 109.642 108.800 0.023 0.000 2.179 77 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 77 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 77 G C -0.079 174.832 174.900 0.019 0.000 1.010 77 G CA 0.368 45.481 45.100 0.021 0.000 0.736 77 G HN 0.523 nan 8.290 nan 0.000 0.513 78 E N 0.495 120.705 120.200 0.017 0.000 2.331 78 E HA 0.485 4.835 4.350 0.001 0.000 0.272 78 E C 0.197 176.805 176.600 0.014 0.000 1.036 78 E CA -0.532 55.876 56.400 0.013 0.000 0.864 78 E CB 0.371 30.077 29.700 0.010 0.000 1.035 78 E HN 0.256 nan 8.360 nan 0.000 0.408 79 N N 3.102 121.808 118.700 0.011 0.000 2.400 79 N HA 0.264 5.005 4.740 0.001 0.000 0.288 79 N C -1.064 174.447 175.510 0.002 0.000 1.024 79 N CA -0.536 52.520 53.050 0.010 0.000 0.894 79 N CB 1.400 39.895 38.487 0.013 0.000 1.173 79 N HN 0.210 nan 8.380 nan 0.000 0.487 80 K N 2.293 122.692 120.400 -0.001 0.000 2.423 80 K HA 0.458 4.779 4.320 0.001 0.000 0.234 80 K C -0.195 176.394 176.600 -0.018 0.000 1.051 80 K CA -0.198 56.084 56.287 -0.009 0.000 1.021 80 K CB 0.500 32.996 32.500 -0.007 0.000 1.474 80 K HN 0.464 nan 8.250 nan 0.000 0.474 81 I N 1.820 122.374 120.570 -0.028 0.000 2.662 81 I HA 0.276 4.447 4.170 0.001 0.000 0.291 81 I C 0.225 176.301 176.117 -0.068 0.000 1.046 81 I CA -0.434 60.836 61.300 -0.051 0.000 1.361 81 I CB 0.865 38.832 38.000 -0.055 0.000 1.429 81 I HN 0.225 nan 8.210 nan 0.000 0.558 82 K N 6.213 126.554 120.400 -0.099 0.000 2.589 82 K HA 0.326 4.647 4.320 0.001 0.000 0.253 82 K C -1.360 175.140 176.600 -0.167 0.000 0.974 82 K CA -0.676 55.548 56.287 -0.106 0.000 0.835 82 K CB 1.676 34.133 32.500 -0.072 0.000 1.272 82 K HN 0.412 nan 8.250 nan 0.000 0.444 83 M N 4.747 124.231 119.600 -0.193 0.000 2.217 83 M HA 0.337 4.818 4.480 0.001 0.000 0.354 83 M C 0.565 176.750 176.300 -0.192 0.000 1.225 83 M CA -0.266 54.867 55.300 -0.277 0.000 1.137 83 M CB -0.078 32.369 32.600 -0.255 0.000 1.576 83 M HN 0.430 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.098 121.223 -0.209 0.000 2.949 84 L HA 0.000 4.341 4.340 0.001 0.000 0.249 84 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 84 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502