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 1lky_1_E DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDRLYEL LQHILKQ 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 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.669 174.600 0.115 0.000 0.000 15 S CA 0.000 58.253 58.200 0.088 0.000 0.000 15 S CB 0.000 63.259 63.200 0.098 0.000 0.000 16 I N 2.531 123.203 120.570 0.170 0.000 3.653 16 I HA 0.492 4.662 4.170 -0.000 0.000 0.268 16 I C 0.943 177.197 176.117 0.228 0.000 1.287 16 I CA -0.626 60.814 61.300 0.233 0.000 0.839 16 I CB 0.114 38.353 38.000 0.397 0.000 1.644 16 I HN 0.378 nan 8.210 nan 0.000 0.767 17 R N 1.205 121.905 120.500 0.334 0.000 3.463 17 R HA 0.435 4.775 4.340 -0.000 0.000 0.303 17 R C -1.175 175.298 176.300 0.290 0.000 1.370 17 R CA -0.356 55.911 56.100 0.279 0.000 1.524 17 R CB -0.146 30.308 30.300 0.257 0.000 1.389 17 R HN 0.396 nan 8.270 nan 0.000 0.640 18 L N 2.502 123.741 121.223 0.028 0.000 2.416 18 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 18 L C -1.841 174.874 176.870 -0.259 0.000 1.161 18 L CA -1.688 52.893 54.840 -0.432 0.000 0.845 18 L CB 0.434 42.287 42.059 -0.342 0.000 1.119 18 L HN -0.010 nan 8.230 nan 0.000 0.464 19 P HA -0.023 nan 4.420 nan 0.000 0.270 19 P C 0.176 177.437 177.300 -0.064 0.000 1.227 19 P CA -0.032 62.991 63.100 -0.128 0.000 0.788 19 P CB 0.663 32.281 31.700 -0.138 0.000 0.926 20 A N 1.673 124.506 122.820 0.022 0.000 1.873 20 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 20 A C 1.782 179.369 177.584 0.005 0.000 1.193 20 A CA 2.048 54.097 52.037 0.021 0.000 0.629 20 A CB -2.022 16.998 19.000 0.032 0.000 0.826 20 A HN 0.668 nan 8.150 nan 0.000 0.447 21 H N -0.662 118.355 119.070 -0.090 0.000 2.518 21 H HA 0.020 4.576 4.556 -0.000 0.000 0.292 21 H C 1.125 176.365 175.328 -0.148 0.000 1.068 21 H CA 1.387 57.371 56.048 -0.106 0.000 1.275 21 H CB -0.227 29.457 29.762 -0.130 0.000 1.375 21 H HN 0.413 nan 8.280 nan 0.000 0.563 22 L N -0.378 120.804 121.223 -0.068 0.000 2.818 22 L HA 0.186 4.526 4.340 -0.000 0.000 0.243 22 L C 1.556 178.522 176.870 0.159 0.000 1.185 22 L CA -0.115 54.676 54.840 -0.081 0.000 0.988 22 L CB 0.326 42.185 42.059 -0.332 0.000 1.292 22 L HN -0.047 nan 8.230 nan 0.000 0.519 23 R N 0.543 121.098 120.500 0.092 0.000 2.189 23 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 23 R C 0.369 176.747 176.300 0.130 0.000 1.074 23 R CA 0.702 56.851 56.100 0.082 0.000 0.991 23 R CB -0.436 29.880 30.300 0.025 0.000 0.883 23 R HN 0.176 nan 8.270 nan 0.000 0.457 24 L N -0.753 120.595 121.223 0.209 0.000 2.469 24 L HA 0.349 4.688 4.340 -0.000 0.000 0.253 24 L C 0.142 177.146 176.870 0.223 0.000 1.143 24 L CA -0.875 54.093 54.840 0.213 0.000 0.804 24 L CB -0.048 42.139 42.059 0.213 0.000 1.214 24 L HN -0.080 nan 8.230 nan 0.000 0.476 25 Q N 0.810 120.733 119.800 0.205 0.000 2.330 25 Q HA 0.078 4.418 4.340 -0.000 0.000 0.279 25 Q C -1.558 174.181 176.000 -0.434 0.000 1.024 25 Q CA -1.177 54.584 55.803 -0.069 0.000 0.900 25 Q CB 0.378 29.098 28.738 -0.030 0.000 1.221 25 Q HN 0.434 nan 8.270 nan 0.000 0.396 26 P HA -0.240 nan 4.420 nan 0.000 0.218 26 P C 1.016 177.822 177.300 -0.824 0.000 1.150 26 P CA 1.058 63.121 63.100 -1.728 0.000 0.841 26 P CB 0.095 30.916 31.700 -1.465 0.000 0.784 27 I N -1.996 118.204 120.570 -0.617 0.000 2.530 27 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 27 I C 1.403 177.265 176.117 -0.425 0.000 1.179 27 I CA 1.578 62.566 61.300 -0.520 0.000 1.440 27 I CB -0.609 36.996 38.000 -0.658 0.000 1.087 27 I HN 0.004 nan 8.210 nan 0.000 0.440 28 Y N -1.920 118.332 120.300 -0.081 0.000 2.462 28 Y HA 0.069 4.619 4.550 -0.000 0.000 0.261 28 Y C 0.528 176.543 175.900 0.191 0.000 1.146 28 Y CA -0.891 57.236 58.100 0.045 0.000 1.283 28 Y CB -0.346 38.143 38.460 0.048 0.000 1.090 28 Y HN -0.020 nan 8.280 nan 0.000 0.526 29 W N 2.651 123.991 121.300 0.066 0.000 2.257 29 W HA 0.128 4.788 4.660 0.001 0.000 0.337 29 W C 0.885 177.431 176.519 0.045 0.000 1.321 29 W CA -0.610 56.757 57.345 0.038 0.000 1.267 29 W CB 0.174 29.616 29.460 -0.030 0.000 1.187 29 W HN -0.051 nan 8.180 nan 0.000 0.565 30 S N 2.591 118.432 115.700 0.234 0.000 2.693 30 S HA 0.407 4.876 4.470 -0.000 0.000 0.276 30 S C 1.237 175.906 174.600 0.116 0.000 1.192 30 S CA -0.720 57.568 58.200 0.145 0.000 0.994 30 S CB 1.723 64.986 63.200 0.104 0.000 1.012 30 S HN 0.537 nan 8.310 nan 0.000 0.550 31 R N 0.423 120.981 120.500 0.096 0.000 2.103 31 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 31 R C 1.086 177.423 176.300 0.063 0.000 1.142 31 R CA 2.262 58.415 56.100 0.089 0.000 0.960 31 R CB -0.590 29.755 30.300 0.074 0.000 0.858 31 R HN 0.761 nan 8.270 nan 0.000 0.439 32 D N 0.213 120.635 120.400 0.036 0.000 2.178 32 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 32 D C 1.290 177.559 176.300 -0.052 0.000 0.974 32 D CA 1.065 55.063 54.000 -0.002 0.000 0.841 32 D CB -0.230 40.563 40.800 -0.011 0.000 0.953 32 D HN 0.293 nan 8.370 nan 0.000 0.478 33 D N 0.324 120.677 120.400 -0.079 0.000 2.097 33 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 33 D C 2.360 178.492 176.300 -0.280 0.000 0.989 33 D CA 0.404 54.242 54.000 -0.270 0.000 0.827 33 D CB -0.344 40.214 40.800 -0.404 0.000 0.966 33 D HN 0.033 nan 8.370 nan 0.000 0.456 34 V N 1.758 121.635 119.914 -0.063 0.000 2.231 34 V HA -0.329 3.790 4.120 -0.000 0.000 0.250 34 V C 2.605 178.778 176.094 0.132 0.000 1.058 34 V CA 2.263 64.637 62.300 0.123 0.000 1.022 34 V CB -0.976 30.971 31.823 0.208 0.000 0.640 34 V HN 0.222 nan 8.190 nan 0.000 0.445 35 A N -0.980 121.883 122.820 0.071 0.000 1.917 35 A HA -0.372 3.948 4.320 -0.000 0.000 0.219 35 A C 2.264 179.856 177.584 0.014 0.000 1.182 35 A CA 2.544 54.608 52.037 0.045 0.000 0.633 35 A CB -0.677 18.342 19.000 0.033 0.000 0.819 35 A HN 0.683 nan 8.150 nan 0.000 0.448 36 Q N -2.110 117.674 119.800 -0.027 0.000 2.167 36 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 36 Q C 1.880 177.897 176.000 0.030 0.000 0.970 36 Q CA 1.709 57.486 55.803 -0.042 0.000 0.855 36 Q CB -0.285 28.374 28.738 -0.132 0.000 0.911 36 Q HN 0.819 nan 8.270 nan 0.000 0.438 37 W N 1.088 122.272 121.300 -0.193 0.000 2.355 37 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 37 W C 1.496 178.080 176.519 0.110 0.000 1.206 37 W CA 1.458 58.745 57.345 -0.098 0.000 1.284 37 W CB -0.444 28.861 29.460 -0.258 0.000 1.145 37 W HN 0.138 nan 8.180 nan 0.000 0.502 38 L N 0.692 121.833 121.223 -0.137 0.000 2.042 38 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 38 L C 2.599 179.336 176.870 -0.222 0.000 1.076 38 L CA 1.839 56.463 54.840 -0.360 0.000 0.749 38 L CB -0.887 41.033 42.059 -0.232 0.000 0.893 38 L HN -0.050 nan 8.230 nan 0.000 0.432 39 K N -1.065 119.289 120.400 -0.077 0.000 2.025 39 K HA -0.234 4.085 4.320 -0.000 0.000 0.207 39 K C 1.924 178.526 176.600 0.003 0.000 1.049 39 K CA 1.759 58.027 56.287 -0.032 0.000 0.933 39 K CB -0.352 32.151 32.500 0.004 0.000 0.714 39 K HN 0.286 nan 8.250 nan 0.000 0.438 40 W N 1.736 122.954 121.300 -0.135 0.000 2.335 40 W HA -0.255 4.404 4.660 -0.001 0.000 0.311 40 W C 2.099 178.569 176.519 -0.081 0.000 1.213 40 W CA 2.246 59.540 57.345 -0.084 0.000 1.274 40 W CB -0.396 29.037 29.460 -0.045 0.000 1.148 40 W HN 0.080 nan 8.180 nan 0.000 0.498 41 A N 0.887 123.595 122.820 -0.186 0.000 1.933 41 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 41 A C 1.882 179.337 177.584 -0.215 0.000 1.175 41 A CA 2.022 53.839 52.037 -0.368 0.000 0.628 41 A CB -1.089 17.542 19.000 -0.616 0.000 0.814 41 A HN 0.640 nan 8.150 nan 0.000 0.444 42 E N -0.391 119.695 120.200 -0.190 0.000 2.274 42 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 42 E C 1.134 177.674 176.600 -0.100 0.000 0.996 42 E CA 0.979 57.312 56.400 -0.110 0.000 0.840 42 E CB -0.313 29.336 29.700 -0.086 0.000 0.772 42 E HN 0.549 nan 8.360 nan 0.000 0.491 43 N N 1.184 119.793 118.700 -0.152 0.000 2.251 43 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 43 N C 1.699 177.069 175.510 -0.234 0.000 1.019 43 N CA 1.021 53.978 53.050 -0.155 0.000 0.862 43 N CB -0.118 38.288 38.487 -0.135 0.000 0.992 43 N HN 0.148 nan 8.380 nan 0.000 0.429 44 E N 0.179 120.149 120.200 -0.383 0.000 2.106 44 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 44 E C 0.049 176.261 176.600 -0.647 0.000 0.984 44 E CA 1.062 57.113 56.400 -0.582 0.000 0.806 44 E CB -0.040 29.112 29.700 -0.914 0.000 0.750 44 E HN 0.269 nan 8.360 nan 0.000 0.458 45 F N -0.294 119.488 119.950 -0.279 0.000 2.855 45 F HA 0.332 4.859 4.527 -0.000 0.000 0.317 45 F C 0.771 176.491 175.800 -0.132 0.000 1.169 45 F CA -0.034 57.858 58.000 -0.180 0.000 1.299 45 F CB 0.103 39.000 39.000 -0.171 0.000 0.962 45 F HN -0.210 nan 8.300 nan 0.000 0.506 46 S N 1.208 116.893 115.700 -0.026 0.000 3.405 46 S HA -0.228 4.242 4.470 -0.000 0.000 0.378 46 S C 0.409 175.015 174.600 0.009 0.000 1.012 46 S CA -0.040 58.146 58.200 -0.023 0.000 1.144 46 S CB -1.317 61.866 63.200 -0.028 0.000 0.903 46 S HN 0.336 nan 8.310 nan 0.000 0.470 47 L N 1.417 122.650 121.223 0.016 0.000 2.461 47 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 47 L C 1.336 178.219 176.870 0.021 0.000 1.197 47 L CA -0.358 54.492 54.840 0.017 0.000 0.836 47 L CB 0.238 42.283 42.059 -0.024 0.000 1.105 47 L HN 0.320 nan 8.230 nan 0.000 0.477 48 R N 3.518 124.054 120.500 0.059 0.000 2.484 48 R HA 0.122 4.462 4.340 -0.000 0.000 0.293 48 R C -2.361 173.983 176.300 0.073 0.000 1.023 48 R CA -1.304 54.834 56.100 0.063 0.000 1.037 48 R CB 0.378 30.729 30.300 0.084 0.000 0.951 48 R HN 0.256 nan 8.270 nan 0.000 0.418 49 P HA -0.098 nan 4.420 nan 0.000 0.255 49 P C -0.568 176.779 177.300 0.077 0.000 1.161 49 P CA 0.416 63.535 63.100 0.033 0.000 0.768 49 P CB 0.063 31.772 31.700 0.015 0.000 0.746 50 I N -0.355 120.262 120.570 0.078 0.000 2.577 50 I HA 0.485 4.655 4.170 -0.000 0.000 0.305 50 I C 0.025 176.204 176.117 0.104 0.000 0.986 50 I CA -0.653 60.726 61.300 0.132 0.000 1.189 50 I CB 1.047 39.112 38.000 0.108 0.000 1.355 50 I HN 0.061 nan 8.210 nan 0.000 0.476 51 D N 3.376 123.853 120.400 0.130 0.000 2.336 51 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 51 D C 0.724 177.107 176.300 0.138 0.000 1.213 51 D CA 0.156 54.219 54.000 0.105 0.000 0.870 51 D CB 1.358 42.212 40.800 0.089 0.000 1.076 51 D HN 0.732 nan 8.370 nan 0.000 0.483 52 S N 3.453 119.220 115.700 0.111 0.000 2.423 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.238 52 S C 1.656 176.353 174.600 0.162 0.000 1.028 52 S CA 0.534 58.815 58.200 0.136 0.000 1.000 52 S CB -0.117 63.134 63.200 0.084 0.000 0.797 52 S HN 0.592 nan 8.310 nan 0.000 0.487 53 N N 1.512 120.279 118.700 0.112 0.000 2.588 53 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 53 N C 1.551 177.110 175.510 0.081 0.000 1.094 53 N CA 1.479 54.580 53.050 0.084 0.000 0.921 53 N CB -0.245 38.275 38.487 0.055 0.000 0.959 53 N HN 0.708 nan 8.380 nan 0.000 0.448 54 T N -3.350 111.285 114.554 0.136 0.000 3.014 54 T HA 0.039 4.388 4.350 -0.000 0.000 0.263 54 T C 0.610 175.223 174.700 -0.145 0.000 1.078 54 T CA 0.493 62.609 62.100 0.027 0.000 1.135 54 T CB -0.243 68.684 68.868 0.098 0.000 0.895 54 T HN 0.036 nan 8.240 nan 0.000 0.480 55 F N 2.224 122.183 119.950 0.016 0.000 2.471 55 F HA 0.418 4.945 4.527 -0.001 0.000 0.318 55 F C 0.051 175.868 175.800 0.029 0.000 1.308 55 F CA -1.446 56.561 58.000 0.011 0.000 1.162 55 F CB 0.558 39.581 39.000 0.038 0.000 1.383 55 F HN 0.059 nan 8.300 nan 0.000 0.552 56 E N 4.729 125.002 120.200 0.121 0.000 1.802 56 E HA 0.335 4.684 4.350 -0.000 0.000 0.265 56 E C 0.008 176.656 176.600 0.081 0.000 1.168 56 E CA 0.084 56.540 56.400 0.094 0.000 1.033 56 E CB 0.392 30.124 29.700 0.054 0.000 1.095 56 E HN 0.663 nan 8.360 nan 0.000 0.436 57 M N -0.090 119.578 119.600 0.113 0.000 2.956 57 M HA 0.321 4.800 4.480 -0.000 0.000 0.272 57 M C -1.383 174.989 176.300 0.121 0.000 1.132 57 M CA -1.202 54.155 55.300 0.095 0.000 0.805 57 M CB 1.322 33.970 32.600 0.080 0.000 1.639 57 M HN -0.014 nan 8.290 nan 0.000 0.520 58 N N 0.541 119.304 118.700 0.104 0.000 2.566 58 N HA 0.600 5.340 4.740 -0.000 0.000 0.299 58 N C 0.820 176.414 175.510 0.138 0.000 1.277 58 N CA -0.041 53.086 53.050 0.129 0.000 0.965 58 N CB -0.232 38.319 38.487 0.107 0.000 1.142 58 N HN 0.882 nan 8.380 nan 0.000 0.596 59 G N -0.227 108.674 108.800 0.169 0.000 2.446 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 59 G C 1.157 176.043 174.900 -0.023 0.000 1.168 59 G CA 0.735 45.889 45.100 0.089 0.000 0.771 59 G HN 0.606 nan 8.290 nan 0.000 0.551 60 K N 0.528 120.912 120.400 -0.026 0.000 2.113 60 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 60 K C 2.886 179.476 176.600 -0.017 0.000 1.047 60 K CA 1.152 57.409 56.287 -0.050 0.000 0.928 60 K CB -0.212 32.266 32.500 -0.036 0.000 0.716 60 K HN 0.314 nan 8.250 nan 0.000 0.446 61 A N 1.055 123.885 122.820 0.017 0.000 1.897 61 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 61 A C 2.053 179.665 177.584 0.047 0.000 1.181 61 A CA 0.812 52.865 52.037 0.027 0.000 0.620 61 A CB -0.440 18.581 19.000 0.035 0.000 0.821 61 A HN 0.182 nan 8.150 nan 0.000 0.443 62 L N 0.085 121.351 121.223 0.072 0.000 2.013 62 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 62 L C 2.206 179.168 176.870 0.155 0.000 1.073 62 L CA 1.726 56.640 54.840 0.123 0.000 0.753 62 L CB -0.480 41.650 42.059 0.119 0.000 0.890 62 L HN 0.422 nan 8.230 nan 0.000 0.432 63 L N -1.473 119.774 121.223 0.041 0.000 2.456 63 L HA -0.169 4.171 4.340 -0.000 0.000 0.224 63 L C 1.836 178.747 176.870 0.068 0.000 1.148 63 L CA 0.099 54.953 54.840 0.023 0.000 0.825 63 L CB -0.384 41.624 42.059 -0.085 0.000 0.937 63 L HN 0.264 nan 8.230 nan 0.000 0.450 64 L N -0.659 120.605 121.223 0.069 0.000 2.529 64 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 64 L C 0.833 177.756 176.870 0.088 0.000 1.113 64 L CA 0.662 55.535 54.840 0.055 0.000 0.861 64 L CB -0.113 41.958 42.059 0.021 0.000 1.012 64 L HN 0.071 nan 8.230 nan 0.000 0.461 65 L N -0.391 120.931 121.223 0.165 0.000 2.417 65 L HA 0.259 4.599 4.340 -0.000 0.000 0.268 65 L C 0.823 177.836 176.870 0.238 0.000 1.158 65 L CA -0.260 54.697 54.840 0.195 0.000 0.819 65 L CB 0.777 42.961 42.059 0.209 0.000 1.112 65 L HN 0.185 nan 8.230 nan 0.000 0.458 66 T N -1.970 112.634 114.554 0.083 0.000 2.923 66 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 66 T C 0.854 175.350 174.700 -0.339 0.000 0.995 66 T CA -0.846 61.173 62.100 -0.135 0.000 0.985 66 T CB 1.782 70.582 68.868 -0.112 0.000 1.114 66 T HN 0.654 nan 8.240 nan 0.000 0.548 67 K N -0.056 119.823 120.400 -0.869 0.000 2.103 67 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 67 K C 2.052 178.545 176.600 -0.179 0.000 1.048 67 K CA 1.441 57.260 56.287 -0.779 0.000 0.930 67 K CB -0.118 31.996 32.500 -0.644 0.000 0.716 67 K HN 0.703 nan 8.250 nan 0.000 0.444 68 E N 1.122 121.251 120.200 -0.119 0.000 2.106 68 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 68 E C 1.322 177.960 176.600 0.063 0.000 0.984 68 E CA 1.294 57.690 56.400 -0.007 0.000 0.806 68 E CB -0.040 29.647 29.700 -0.022 0.000 0.750 68 E HN 0.360 nan 8.360 nan 0.000 0.458 69 D N -0.205 120.217 120.400 0.037 0.000 2.097 69 D HA -0.149 4.490 4.640 -0.000 0.000 0.195 69 D C 1.914 178.278 176.300 0.107 0.000 0.989 69 D CA 0.831 54.852 54.000 0.036 0.000 0.827 69 D CB -0.606 40.189 40.800 -0.008 0.000 0.966 69 D HN 0.190 nan 8.370 nan 0.000 0.456 70 F N 1.170 121.142 119.950 0.037 0.000 2.069 70 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 70 F C 2.623 178.491 175.800 0.112 0.000 1.113 70 F CA 1.237 59.333 58.000 0.159 0.000 1.214 70 F CB -0.291 38.850 39.000 0.235 0.000 0.978 70 F HN -0.155 nan 8.300 nan 0.000 0.474 71 R N -1.061 119.600 120.500 0.268 0.000 2.127 71 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 71 R C 2.261 178.621 176.300 0.099 0.000 1.134 71 R CA 1.559 57.745 56.100 0.144 0.000 0.975 71 R CB -0.742 29.616 30.300 0.096 0.000 0.865 71 R HN 0.394 nan 8.270 nan 0.000 0.447 72 Y N 0.746 121.043 120.300 -0.005 0.000 2.181 72 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 72 Y C 1.985 177.842 175.900 -0.072 0.000 1.146 72 Y CA 1.759 59.835 58.100 -0.040 0.000 1.164 72 Y CB 0.096 38.519 38.460 -0.062 0.000 0.982 72 Y HN -0.003 nan 8.280 nan 0.000 0.515 73 R N -1.047 119.445 120.500 -0.013 0.000 2.153 73 R HA 0.030 4.370 4.340 -0.000 0.000 0.218 73 R C 0.484 176.725 176.300 -0.099 0.000 1.072 73 R CA 1.077 57.080 56.100 -0.161 0.000 0.990 73 R CB 0.071 30.062 30.300 -0.514 0.000 0.889 73 R HN 0.071 nan 8.270 nan 0.000 0.452 74 S N 0.028 115.694 115.700 -0.058 0.000 2.383 74 S HA 0.287 4.756 4.470 -0.000 0.000 0.196 74 S C -2.329 172.125 174.600 -0.243 0.000 1.364 74 S CA -1.620 56.440 58.200 -0.232 0.000 1.212 74 S CB 1.164 64.271 63.200 -0.154 0.000 1.171 74 S HN -0.167 nan 8.310 nan 0.000 0.456 75 P HA -0.174 nan 4.420 nan 0.000 0.216 75 P C 1.292 178.617 177.300 0.041 0.000 1.150 75 P CA 1.295 64.402 63.100 0.011 0.000 0.843 75 P CB -0.074 31.681 31.700 0.091 0.000 0.787 76 H N -2.444 116.645 119.070 0.031 0.000 2.395 76 H HA 0.218 4.774 4.556 -0.000 0.000 0.299 76 H C 0.982 176.332 175.328 0.037 0.000 1.070 76 H CA 1.285 57.350 56.048 0.028 0.000 1.356 76 H CB -0.758 29.015 29.762 0.018 0.000 1.401 76 H HN 0.038 nan 8.280 nan 0.000 0.524 77 S N -0.151 115.463 115.700 -0.144 0.000 2.733 77 S HA 0.238 4.708 4.470 -0.000 0.000 0.247 77 S C 2.049 176.652 174.600 0.006 0.000 1.043 77 S CA 0.054 58.224 58.200 -0.050 0.000 1.066 77 S CB 0.849 64.018 63.200 -0.052 0.000 1.045 77 S HN 0.650 nan 8.310 nan 0.000 0.586 78 G N 3.073 111.895 108.800 0.037 0.000 2.553 78 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.218 78 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.218 78 G C 1.008 176.016 174.900 0.180 0.000 1.195 78 G CA 1.518 46.741 45.100 0.206 0.000 0.779 78 G HN 0.401 nan 8.290 nan 0.000 0.577 79 D N 0.226 120.680 120.400 0.091 0.000 2.116 79 D HA -0.092 4.548 4.640 -0.000 0.000 0.193 79 D C 2.564 178.875 176.300 0.018 0.000 0.998 79 D CA 0.832 54.870 54.000 0.064 0.000 0.836 79 D CB -0.303 40.523 40.800 0.044 0.000 0.951 79 D HN 0.275 nan 8.370 nan 0.000 0.449 80 R N -0.157 120.327 120.500 -0.027 0.000 2.092 80 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 80 R C 2.531 178.721 176.300 -0.182 0.000 1.119 80 R CA 0.455 56.479 56.100 -0.126 0.000 0.970 80 R CB -0.200 30.011 30.300 -0.148 0.000 0.864 80 R HN 0.199 nan 8.270 nan 0.000 0.440 81 L N -0.891 120.288 121.223 -0.073 0.000 2.056 81 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 81 L C 2.274 179.107 176.870 -0.061 0.000 1.078 81 L CA 1.197 56.050 54.840 0.022 0.000 0.749 81 L CB -0.532 41.694 42.059 0.278 0.000 0.901 81 L HN 0.203 nan 8.230 nan 0.000 0.433 82 Y N 1.110 121.078 120.300 -0.554 0.000 2.097 82 Y HA -0.278 4.272 4.550 -0.001 0.000 0.282 82 Y C 2.614 178.242 175.900 -0.453 0.000 1.152 82 Y CA 1.694 59.257 58.100 -0.896 0.000 1.136 82 Y CB -0.134 37.885 38.460 -0.734 0.000 0.975 82 Y HN 0.134 nan 8.280 nan 0.000 0.498 83 E N 0.132 120.069 120.200 -0.438 0.000 2.058 83 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 83 E C 2.252 178.357 176.600 -0.827 0.000 0.997 83 E CA 1.295 57.337 56.400 -0.596 0.000 0.801 83 E CB -0.966 28.505 29.700 -0.381 0.000 0.746 83 E HN 0.486 nan 8.360 nan 0.000 0.450 84 L N 0.957 121.868 121.223 -0.520 0.000 2.042 84 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 84 L C 2.267 179.108 176.870 -0.048 0.000 1.076 84 L CA 1.384 56.047 54.840 -0.295 0.000 0.749 84 L CB -0.773 41.194 42.059 -0.154 0.000 0.893 84 L HN 0.138 nan 8.230 nan 0.000 0.432 85 L N -0.834 120.365 121.223 -0.039 0.000 2.093 85 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 85 L C 2.464 179.187 176.870 -0.245 0.000 1.085 85 L CA 1.531 56.294 54.840 -0.128 0.000 0.755 85 L CB -0.768 41.140 42.059 -0.253 0.000 0.904 85 L HN 0.333 nan 8.230 nan 0.000 0.435 86 Q N -0.562 119.006 119.800 -0.387 0.000 2.096 86 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 86 Q C 2.189 178.163 176.000 -0.043 0.000 0.982 86 Q CA 2.266 57.892 55.803 -0.293 0.000 0.850 86 Q CB -0.631 27.871 28.738 -0.393 0.000 0.901 86 Q HN 0.733 nan 8.270 nan 0.000 0.422 87 H N -0.185 118.821 119.070 -0.106 0.000 2.321 87 H HA -0.021 4.535 4.556 -0.001 0.000 0.300 87 H C 2.266 177.593 175.328 -0.002 0.000 1.087 87 H CA 0.804 56.835 56.048 -0.029 0.000 1.319 87 H CB 0.031 29.809 29.762 0.026 0.000 1.379 87 H HN 0.141 nan 8.280 nan 0.000 0.501 88 I N 0.465 121.124 120.570 0.148 0.000 2.286 88 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 88 I C 2.330 178.429 176.117 -0.031 0.000 1.115 88 I CA 0.653 62.007 61.300 0.090 0.000 1.392 88 I CB -0.072 37.984 38.000 0.093 0.000 1.065 88 I HN 0.172 nan 8.210 nan 0.000 0.418 89 L N 1.569 122.731 121.223 -0.101 0.000 2.083 89 L HA -0.205 4.134 4.340 -0.000 0.000 0.209 89 L C 2.732 179.552 176.870 -0.085 0.000 1.083 89 L CA 2.423 57.173 54.840 -0.150 0.000 0.752 89 L CB -0.922 41.023 42.059 -0.190 0.000 0.899 89 L HN 0.177 nan 8.230 nan 0.000 0.433 90 K N -1.173 119.204 120.400 -0.039 0.000 2.296 90 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 90 K C 1.295 177.888 176.600 -0.013 0.000 1.048 90 K CA 0.590 56.863 56.287 -0.024 0.000 0.966 90 K CB -0.614 31.881 32.500 -0.009 0.000 0.754 90 K HN 0.425 nan 8.250 nan 0.000 0.466 91 Q N 0.000 119.802 119.800 0.004 0.000 0.000 91 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 91 Q CA 0.000 55.812 55.803 0.015 0.000 0.000 91 Q CB 0.000 28.762 28.738 0.041 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000