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 2r52_1_A DATA FIRST_RESID 28 DATA SEQUENCE KTAcRKHELY VSFQDLGWQD WIIAPKGYAA NYcDGEcSFP LNAHMNATNH DATA SEQUENCE AIVQTLVHLM NPEYVPKPCc APTKLNAISV LYFDDNSNVI LKKYRNMVVR DATA SEQUENCE AcGcH 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.596 176.600 -0.007 0.000 0.988 28 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 28 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 29 T N -0.309 114.248 114.554 0.006 0.000 3.215 29 T HA 0.446 4.796 4.350 0.000 0.000 0.271 29 T C 0.082 174.797 174.700 0.024 0.000 1.012 29 T CA 0.394 62.508 62.100 0.023 0.000 0.899 29 T CB -0.188 68.695 68.868 0.024 0.000 1.089 29 T HN 0.520 nan 8.240 nan 0.000 0.552 30 A N 0.250 123.075 122.820 0.009 0.000 2.296 30 A HA 0.471 4.791 4.320 0.000 0.000 0.264 30 A C 0.922 178.511 177.584 0.009 0.000 1.097 30 A CA -0.512 51.524 52.037 -0.000 0.000 0.811 30 A CB -0.235 18.759 19.000 -0.010 0.000 1.072 30 A HN 0.637 nan 8.150 nan 0.000 0.495 31 c N 1.839 120.432 118.600 -0.013 0.000 2.531 31 c HA 0.441 5.011 4.570 0.000 0.000 0.401 31 c C 0.789 174.872 174.090 -0.011 0.000 1.473 31 c CA 0.216 56.536 56.329 -0.016 0.000 1.472 31 c CB -2.327 40.146 42.510 -0.061 0.000 2.429 31 c HN 0.896 nan 8.230 nan 0.000 0.620 32 R N 4.458 124.978 120.500 0.033 0.000 2.766 32 R HA 0.533 4.873 4.340 0.000 0.000 0.270 32 R C -1.356 174.958 176.300 0.025 0.000 1.035 32 R CA -1.008 55.083 56.100 -0.014 0.000 0.911 32 R CB 0.681 30.930 30.300 -0.085 0.000 1.243 32 R HN 0.470 nan 8.270 nan 0.000 0.460 33 K N 1.559 121.924 120.400 -0.058 0.000 2.276 33 K HA 0.196 4.516 4.320 0.000 0.000 0.283 33 K C -1.299 175.189 176.600 -0.187 0.000 1.044 33 K CA -0.094 56.149 56.287 -0.073 0.000 0.944 33 K CB 0.520 32.976 32.500 -0.073 0.000 1.012 33 K HN 0.673 nan 8.250 nan 0.000 0.472 34 H N 1.405 120.201 119.070 -0.457 0.000 2.524 34 H HA 0.258 4.814 4.556 0.000 0.000 0.353 34 H C -0.426 174.684 175.328 -0.364 0.000 1.136 34 H CA -0.589 55.147 56.048 -0.521 0.000 1.193 34 H CB 1.266 30.409 29.762 -1.031 0.000 1.558 34 H HN 0.453 nan 8.280 nan 0.000 0.515 35 E N 1.762 121.927 120.200 -0.059 0.000 2.338 35 E HA 0.243 4.593 4.350 0.000 0.000 0.272 35 E C -0.794 175.890 176.600 0.141 0.000 1.029 35 E CA -0.399 56.016 56.400 0.024 0.000 0.872 35 E CB 1.514 31.224 29.700 0.017 0.000 1.015 35 E HN 0.302 nan 8.360 nan 0.000 0.417 36 L N 4.070 125.371 121.223 0.130 0.000 2.543 36 L HA 0.287 4.627 4.340 0.000 0.000 0.265 36 L C -1.868 175.005 176.870 0.005 0.000 0.945 36 L CA -0.678 54.240 54.840 0.131 0.000 0.869 36 L CB 1.521 43.712 42.059 0.220 0.000 1.294 36 L HN 0.456 nan 8.230 nan 0.000 0.405 37 Y N 4.747 124.969 120.300 -0.130 0.000 2.330 37 Y HA 0.771 5.321 4.550 0.000 0.000 0.336 37 Y C -1.032 174.689 175.900 -0.299 0.000 1.036 37 Y CA -0.464 57.504 58.100 -0.220 0.000 1.125 37 Y CB 1.579 39.955 38.460 -0.141 0.000 1.194 37 Y HN 0.418 nan 8.280 nan 0.000 0.469 38 V N 5.619 124.905 119.914 -1.047 0.000 2.487 38 V HA 0.314 4.434 4.120 0.000 0.000 0.298 38 V C -0.328 175.168 176.094 -0.997 0.000 1.028 38 V CA -0.853 60.932 62.300 -0.859 0.000 0.860 38 V CB 1.596 32.901 31.823 -0.864 0.000 0.991 38 V HN 0.816 nan 8.190 nan 0.000 0.427 39 S N 3.590 118.975 115.700 -0.525 0.000 2.537 39 S HA 0.430 4.900 4.470 0.000 0.000 0.275 39 S C 0.600 175.031 174.600 -0.282 0.000 1.272 39 S CA -0.395 57.613 58.200 -0.320 0.000 1.050 39 S CB 0.336 63.509 63.200 -0.045 0.000 0.961 39 S HN 0.512 nan 8.310 nan 0.000 0.496 40 F N 2.362 122.283 119.950 -0.048 0.000 2.722 40 F HA -0.022 4.505 4.527 0.000 0.000 0.298 40 F C 2.402 178.169 175.800 -0.055 0.000 1.175 40 F CA 0.317 58.276 58.000 -0.070 0.000 1.462 40 F CB 0.097 39.152 39.000 0.091 0.000 1.111 40 F HN 0.678 nan 8.300 nan 0.000 0.592 41 Q N -0.063 119.800 119.800 0.105 0.000 2.245 41 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 41 Q C 1.354 177.359 176.000 0.008 0.000 0.955 41 Q CA 1.012 56.862 55.803 0.079 0.000 0.870 41 Q CB -0.098 28.678 28.738 0.062 0.000 0.945 41 Q HN 0.401 nan 8.270 nan 0.000 0.461 42 D N 0.547 120.910 120.400 -0.062 0.000 2.218 42 D HA -0.109 4.531 4.640 0.000 0.000 0.204 42 D C 1.218 177.439 176.300 -0.132 0.000 0.976 42 D CA 0.977 54.916 54.000 -0.102 0.000 0.853 42 D CB 0.165 40.873 40.800 -0.153 0.000 0.939 42 D HN 0.180 nan 8.370 nan 0.000 0.481 43 L N -0.938 120.160 121.223 -0.208 0.000 2.640 43 L HA 0.326 4.666 4.340 0.000 0.000 0.230 43 L C 1.344 178.155 176.870 -0.099 0.000 1.123 43 L CA 0.130 54.768 54.840 -0.337 0.000 0.900 43 L CB -0.165 41.314 42.059 -0.967 0.000 1.146 43 L HN 0.009 nan 8.230 nan 0.000 0.484 44 G N -1.150 107.679 108.800 0.048 0.000 2.272 44 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 44 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 44 G C 0.333 175.488 174.900 0.426 0.000 1.067 44 G CA 0.417 45.635 45.100 0.198 0.000 0.902 44 G HN 0.337 nan 8.290 nan 0.000 0.500 45 W N -0.568 120.777 121.300 0.075 0.000 2.842 45 W HA 0.165 4.825 4.660 0.000 0.000 0.267 45 W C 2.350 178.921 176.519 0.085 0.000 1.219 45 W CA 0.675 58.039 57.345 0.032 0.000 1.458 45 W CB -0.691 28.704 29.460 -0.108 0.000 1.006 45 W HN 0.552 nan 8.180 nan 0.000 0.603 46 Q N 0.876 120.877 119.800 0.335 0.000 2.105 46 Q HA -0.304 4.036 4.340 0.000 0.000 0.217 46 Q C 1.083 177.151 176.000 0.113 0.000 1.029 46 Q CA 2.518 58.453 55.803 0.220 0.000 0.899 46 Q CB -1.499 27.344 28.738 0.176 0.000 1.000 46 Q HN 0.124 nan 8.270 nan 0.000 0.414 47 D N -1.429 119.007 120.400 0.060 0.000 2.389 47 D HA -0.108 4.532 4.640 0.000 0.000 0.221 47 D C 0.148 176.063 176.300 -0.643 0.000 0.974 47 D CA 0.965 54.832 54.000 -0.222 0.000 0.923 47 D CB -0.100 40.539 40.800 -0.267 0.000 0.892 47 D HN 0.495 nan 8.370 nan 0.000 0.518 48 W N -0.443 120.713 121.300 -0.239 0.000 2.324 48 W HA 0.375 5.035 4.660 0.000 0.000 0.316 48 W C 0.002 176.155 176.519 -0.610 0.000 0.927 48 W CA -0.430 56.460 57.345 -0.759 0.000 1.438 48 W CB 0.494 29.560 29.460 -0.656 0.000 1.085 48 W HN -0.257 nan 8.180 nan 0.000 0.532 49 I N 1.213 121.758 120.570 -0.040 0.000 2.428 49 I HA 0.204 4.374 4.170 0.000 0.000 0.296 49 I C 1.003 177.217 176.117 0.161 0.000 0.985 49 I CA -0.476 60.861 61.300 0.062 0.000 1.260 49 I CB 1.883 39.919 38.000 0.060 0.000 1.389 49 I HN -0.119 nan 8.210 nan 0.000 0.484 50 I N 4.189 124.879 120.570 0.199 0.000 2.729 50 I HA 0.266 4.436 4.170 0.000 0.000 0.256 50 I C 0.707 176.932 176.117 0.180 0.000 1.115 50 I CA 0.393 61.820 61.300 0.211 0.000 1.446 50 I CB 0.224 38.348 38.000 0.207 0.000 1.176 50 I HN 0.622 nan 8.210 nan 0.000 0.446 51 A N 0.443 123.370 122.820 0.177 0.000 2.577 51 A HA 0.662 4.982 4.320 0.000 0.000 0.297 51 A C -2.853 174.863 177.584 0.220 0.000 1.060 51 A CA -0.871 51.286 52.037 0.199 0.000 0.697 51 A CB 0.744 19.840 19.000 0.161 0.000 1.281 51 A HN -0.166 nan 8.150 nan 0.000 0.402 52 P HA 0.431 nan 4.420 nan 0.000 0.281 52 P C 0.132 177.730 177.300 0.497 0.000 1.281 52 P CA -0.424 62.894 63.100 0.364 0.000 0.811 52 P CB 0.758 32.681 31.700 0.373 0.000 1.154 53 K N -0.210 120.432 120.400 0.404 0.000 2.444 53 K HA 0.322 4.642 4.320 0.000 0.000 0.193 53 K C 0.929 177.740 176.600 0.353 0.000 1.024 53 K CA 0.333 56.867 56.287 0.411 0.000 1.077 53 K CB -0.309 32.355 32.500 0.273 0.000 0.833 53 K HN 0.727 nan 8.250 nan 0.000 0.517 54 G N 0.298 109.219 108.800 0.201 0.000 2.441 54 G HA2 0.415 4.375 3.960 0.000 0.000 0.294 54 G HA3 0.415 4.375 3.960 0.000 0.000 0.294 54 G C -2.021 172.692 174.900 -0.311 0.000 1.393 54 G CA -0.789 44.048 45.100 -0.437 0.000 0.796 54 G HN 0.046 nan 8.290 nan 0.000 0.494 55 Y N -2.628 117.075 120.300 -0.994 0.000 2.689 55 Y HA 0.808 5.358 4.550 0.000 0.000 0.333 55 Y C -0.255 175.360 175.900 -0.476 0.000 1.208 55 Y CA -1.590 56.231 58.100 -0.465 0.000 1.055 55 Y CB 1.173 39.487 38.460 -0.244 0.000 1.304 55 Y HN 1.355 nan 8.280 nan 0.000 0.455 56 A N 1.182 123.910 122.820 -0.154 0.000 2.666 56 A HA 0.647 4.967 4.320 0.000 0.000 0.312 56 A C 0.932 178.396 177.584 -0.200 0.000 1.471 56 A CA 0.042 51.997 52.037 -0.137 0.000 1.134 56 A CB -0.742 18.304 19.000 0.077 0.000 1.129 56 A HN 1.412 nan 8.150 nan 0.000 0.539 57 A N 3.136 125.650 122.820 -0.510 0.000 1.970 57 A HA 0.131 4.451 4.320 0.000 0.000 0.216 57 A C 0.911 178.475 177.584 -0.034 0.000 1.170 57 A CA 0.992 52.871 52.037 -0.263 0.000 0.645 57 A CB -0.755 17.986 19.000 -0.430 0.000 0.816 57 A HN 0.993 nan 8.150 nan 0.000 0.447 58 N N -3.367 115.330 118.700 -0.005 0.000 6.420 58 N HA -0.154 4.586 4.740 0.000 0.000 0.404 58 N C -0.569 175.066 175.510 0.208 0.000 0.965 58 N CA 1.504 54.611 53.050 0.095 0.000 1.925 58 N CB -0.631 37.870 38.487 0.023 0.000 0.731 58 N HN 1.002 nan 8.380 nan 0.000 0.511 59 Y N -3.663 116.639 120.300 0.003 0.000 2.604 59 Y HA 0.653 5.203 4.550 0.000 0.000 0.331 59 Y C -1.187 174.718 175.900 0.008 0.000 1.158 59 Y CA -1.372 56.718 58.100 -0.016 0.000 1.056 59 Y CB 0.406 38.829 38.460 -0.061 0.000 1.330 59 Y HN 0.659 nan 8.280 nan 0.000 0.457 60 c N 2.382 120.999 118.600 0.027 0.000 2.463 60 c HA 0.759 5.329 4.570 0.000 0.000 0.380 60 c C -0.361 173.698 174.090 -0.051 0.000 1.264 60 c CA 0.451 56.757 56.329 -0.038 0.000 2.161 60 c CB 0.339 42.845 42.510 -0.006 0.000 2.515 60 c HN 0.820 nan 8.230 nan 0.000 0.565 61 D N -0.666 119.658 120.400 -0.126 0.000 2.728 61 D HA 0.578 5.218 4.640 0.000 0.000 0.249 61 D C -0.534 175.735 176.300 -0.051 0.000 1.225 61 D CA 0.979 54.878 54.000 -0.168 0.000 0.748 61 D CB 1.569 42.128 40.800 -0.401 0.000 1.326 61 D HN 1.172 nan 8.370 nan 0.000 0.426 62 G N 1.053 109.834 108.800 -0.033 0.000 2.362 62 G HA2 0.232 4.192 3.960 0.000 0.000 0.656 62 G HA3 0.232 4.192 3.960 0.000 0.000 0.656 62 G C -1.215 173.673 174.900 -0.019 0.000 1.376 62 G CA -0.626 44.483 45.100 0.015 0.000 0.971 62 G HN 0.545 nan 8.290 nan 0.000 0.636 63 E N -0.967 119.222 120.200 -0.017 0.000 2.366 63 E HA 0.447 4.797 4.350 0.000 0.000 0.266 63 E C -0.433 176.131 176.600 -0.060 0.000 1.051 63 E CA -0.443 55.934 56.400 -0.039 0.000 0.884 63 E CB 0.771 30.455 29.700 -0.026 0.000 1.006 63 E HN 0.531 nan 8.360 nan 0.000 0.417 64 c N 4.220 122.763 118.600 -0.094 0.000 2.264 64 c HA 0.524 5.094 4.570 0.000 0.000 0.322 64 c C -0.450 173.537 174.090 -0.172 0.000 1.210 64 c CA -0.321 55.932 56.329 -0.127 0.000 1.539 64 c CB -1.038 41.389 42.510 -0.139 0.000 2.167 64 c HN 0.664 nan 8.230 nan 0.000 0.463 65 S N 2.091 117.688 115.700 -0.171 0.000 2.672 65 S HA 0.742 5.212 4.470 0.000 0.000 0.271 65 S C -0.885 173.591 174.600 -0.207 0.000 1.171 65 S CA -0.745 57.314 58.200 -0.235 0.000 0.817 65 S CB 0.408 63.555 63.200 -0.088 0.000 1.150 65 S HN 0.273 nan 8.310 nan 0.000 0.478 66 F N 2.059 122.011 119.950 0.003 0.000 2.553 66 F HA 0.441 4.968 4.527 0.000 0.000 0.356 66 F C -1.764 174.035 175.800 -0.003 0.000 1.142 66 F CA -1.014 56.986 58.000 -0.001 0.000 1.322 66 F CB -0.685 38.316 39.000 0.001 0.000 1.126 66 F HN 0.355 nan 8.300 nan 0.000 0.599 67 P HA 0.393 nan 4.420 nan 0.000 0.275 67 P C -1.062 176.330 177.300 0.153 0.000 1.228 67 P CA -0.238 62.988 63.100 0.211 0.000 0.786 67 P CB 0.620 32.383 31.700 0.104 0.000 0.927 68 L N 2.437 123.782 121.223 0.203 0.000 2.431 68 L HA 0.470 4.810 4.340 0.000 0.000 0.266 68 L C -0.307 176.608 176.870 0.075 0.000 0.978 68 L CA -0.669 54.226 54.840 0.092 0.000 0.822 68 L CB 2.324 44.405 42.059 0.036 0.000 1.310 68 L HN 0.340 nan 8.230 nan 0.000 0.409 69 N N 1.171 119.887 118.700 0.026 0.000 2.442 69 N HA 0.354 5.094 4.740 0.000 0.000 0.274 69 N C 0.391 175.878 175.510 -0.039 0.000 1.002 69 N CA -0.149 52.890 53.050 -0.017 0.000 0.910 69 N CB 2.336 40.824 38.487 0.001 0.000 1.244 69 N HN 0.779 nan 8.380 nan 0.000 0.492 70 A N 2.824 125.567 122.820 -0.128 0.000 2.125 70 A HA -0.117 4.203 4.320 0.000 0.000 0.219 70 A C 0.839 178.424 177.584 0.001 0.000 1.156 70 A CA 1.285 53.266 52.037 -0.093 0.000 0.671 70 A CB -0.481 18.433 19.000 -0.143 0.000 0.794 70 A HN 0.841 nan 8.150 nan 0.000 0.459 71 H N -2.683 116.418 119.070 0.051 0.000 2.652 71 H HA 0.389 4.945 4.556 0.000 0.000 0.274 71 H C 1.388 176.741 175.328 0.043 0.000 1.021 71 H CA -0.044 56.030 56.048 0.043 0.000 1.187 71 H CB 0.355 30.137 29.762 0.034 0.000 1.505 71 H HN 0.421 nan 8.280 nan 0.000 0.530 72 M N -0.530 119.147 119.600 0.129 0.000 3.130 72 M HA 0.151 4.631 4.480 0.000 0.000 0.164 72 M C 0.139 176.481 176.300 0.071 0.000 1.938 72 M CA 0.096 55.450 55.300 0.089 0.000 1.581 72 M CB 0.359 32.997 32.600 0.063 0.000 1.028 72 M HN -0.081 nan 8.290 nan 0.000 0.599 73 N N 0.752 119.476 118.700 0.040 0.000 2.376 73 N HA 0.550 5.290 4.740 0.000 0.000 0.249 73 N C -1.192 174.314 175.510 -0.007 0.000 1.140 73 N CA -0.018 53.036 53.050 0.007 0.000 0.870 73 N CB 0.635 39.109 38.487 -0.022 0.000 1.124 73 N HN 0.403 nan 8.380 nan 0.000 0.505 74 A N -1.268 121.591 122.820 0.065 0.000 2.540 74 A HA 0.709 5.029 4.320 0.000 0.000 0.291 74 A C -0.670 177.011 177.584 0.163 0.000 1.083 74 A CA -0.669 51.426 52.037 0.096 0.000 0.650 74 A CB 0.515 19.534 19.000 0.032 0.000 1.292 74 A HN 0.118 nan 8.150 nan 0.000 0.435 75 T N -2.198 112.462 114.554 0.177 0.000 2.916 75 T HA 0.478 4.828 4.350 0.000 0.000 0.292 75 T C 0.637 175.402 174.700 0.108 0.000 1.064 75 T CA -0.145 62.037 62.100 0.137 0.000 1.011 75 T CB 1.266 70.211 68.868 0.128 0.000 1.152 75 T HN 0.551 nan 8.240 nan 0.000 0.510 76 N N -0.070 118.686 118.700 0.094 0.000 2.061 76 N HA -0.241 4.499 4.740 0.000 0.000 0.193 76 N C 1.855 177.417 175.510 0.088 0.000 1.030 76 N CA 1.334 54.431 53.050 0.078 0.000 0.856 76 N CB -0.387 38.143 38.487 0.073 0.000 1.023 76 N HN 0.679 nan 8.380 nan 0.000 0.424 77 H N 0.876 119.965 119.070 0.033 0.000 2.353 77 H HA -0.109 4.447 4.556 0.000 0.000 0.298 77 H C 1.873 177.216 175.328 0.025 0.000 1.103 77 H CA 1.795 57.859 56.048 0.028 0.000 1.293 77 H CB -0.111 29.663 29.762 0.019 0.000 1.372 77 H HN 0.297 nan 8.280 nan 0.000 0.501 78 A N 0.896 123.814 122.820 0.162 0.000 1.933 78 A HA -0.093 4.227 4.320 0.000 0.000 0.218 78 A C 2.819 180.376 177.584 -0.046 0.000 1.175 78 A CA 1.292 53.373 52.037 0.075 0.000 0.628 78 A CB -0.668 18.379 19.000 0.079 0.000 0.814 78 A HN 0.446 nan 8.150 nan 0.000 0.444 79 I N -0.683 119.883 120.570 -0.006 0.000 2.202 79 I HA -0.197 3.973 4.170 0.000 0.000 0.242 79 I C 2.353 178.499 176.117 0.048 0.000 1.091 79 I CA 1.074 62.399 61.300 0.041 0.000 1.368 79 I CB -0.302 37.781 38.000 0.139 0.000 1.058 79 I HN 0.150 nan 8.210 nan 0.000 0.410 80 V N 0.384 120.284 119.914 -0.024 0.000 2.343 80 V HA -0.331 3.789 4.120 0.000 0.000 0.247 80 V C 2.455 178.492 176.094 -0.096 0.000 1.051 80 V CA 1.996 64.261 62.300 -0.059 0.000 1.036 80 V CB -0.682 31.060 31.823 -0.136 0.000 0.654 80 V HN 0.498 nan 8.190 nan 0.000 0.451 81 Q N -0.442 119.239 119.800 -0.198 0.000 2.084 81 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 81 Q C 2.288 178.266 176.000 -0.036 0.000 0.978 81 Q CA 2.189 57.914 55.803 -0.130 0.000 0.844 81 Q CB -0.168 28.503 28.738 -0.111 0.000 0.898 81 Q HN 0.665 nan 8.270 nan 0.000 0.426 82 T N 1.212 115.710 114.554 -0.092 0.000 2.720 82 T HA -0.165 4.185 4.350 0.000 0.000 0.268 82 T C 1.637 176.369 174.700 0.053 0.000 1.037 82 T CA 1.046 63.066 62.100 -0.133 0.000 1.144 82 T CB -0.191 68.371 68.868 -0.512 0.000 0.864 82 T HN 0.144 nan 8.240 nan 0.000 0.444 83 L N 0.969 122.267 121.223 0.125 0.000 2.027 83 L HA 0.019 4.359 4.340 0.000 0.000 0.206 83 L C 2.508 179.447 176.870 0.114 0.000 1.074 83 L CA 1.359 56.324 54.840 0.208 0.000 0.745 83 L CB -0.768 41.416 42.059 0.208 0.000 0.898 83 L HN 0.092 nan 8.230 nan 0.000 0.433 84 V N -1.004 118.953 119.914 0.072 0.000 2.594 84 V HA -0.299 3.821 4.120 0.000 0.000 0.253 84 V C 2.425 178.557 176.094 0.064 0.000 1.069 84 V CA 1.773 64.101 62.300 0.047 0.000 1.082 84 V CB -0.930 30.906 31.823 0.022 0.000 0.680 84 V HN 0.654 nan 8.190 nan 0.000 0.469 85 H N -0.068 119.002 119.070 -0.000 0.000 2.372 85 H HA -0.011 4.545 4.556 0.000 0.000 0.301 85 H C 2.026 177.360 175.328 0.011 0.000 1.065 85 H CA 1.514 57.561 56.048 -0.002 0.000 1.364 85 H CB -0.145 29.605 29.762 -0.020 0.000 1.406 85 H HN 0.319 nan 8.280 nan 0.000 0.521 86 L N 0.437 121.635 121.223 -0.041 0.000 2.187 86 L HA -0.149 4.191 4.340 0.000 0.000 0.213 86 L C 1.887 178.695 176.870 -0.103 0.000 1.100 86 L CA 1.505 56.295 54.840 -0.082 0.000 0.765 86 L CB -0.350 41.759 42.059 0.082 0.000 0.904 86 L HN 0.556 nan 8.230 nan 0.000 0.437 87 M N -2.341 117.222 119.600 -0.062 0.000 2.549 87 M HA 0.316 4.796 4.480 0.000 0.000 0.273 87 M C 0.332 176.594 176.300 -0.063 0.000 1.213 87 M CA 0.628 55.900 55.300 -0.048 0.000 0.976 87 M CB -0.068 32.523 32.600 -0.014 0.000 1.457 87 M HN 0.165 nan 8.290 nan 0.000 0.485 88 N N 0.832 119.464 118.700 -0.114 0.000 3.054 88 N HA 0.226 4.966 4.740 0.000 0.000 0.182 88 N C -2.759 172.666 175.510 -0.141 0.000 1.267 88 N CA -0.627 52.369 53.050 -0.090 0.000 1.495 88 N CB -0.631 37.834 38.487 -0.038 0.000 1.612 88 N HN 0.061 nan 8.380 nan 0.000 0.625 89 P HA -0.014 nan 4.420 nan 0.000 0.221 89 P C 1.693 178.961 177.300 -0.054 0.000 1.145 89 P CA 2.260 65.181 63.100 -0.298 0.000 0.795 89 P CB 0.265 31.797 31.700 -0.279 0.000 0.775 90 E N -1.782 118.394 120.200 -0.039 0.000 2.427 90 E HA -0.065 4.285 4.350 0.000 0.000 0.196 90 E C 1.895 178.504 176.600 0.015 0.000 1.028 90 E CA 1.314 57.712 56.400 -0.003 0.000 0.864 90 E CB -1.644 28.050 29.700 -0.009 0.000 0.813 90 E HN 0.450 nan 8.360 nan 0.000 0.514 91 Y N -0.935 119.376 120.300 0.019 0.000 2.624 91 Y HA 0.522 5.072 4.550 0.000 0.000 0.260 91 Y C 1.538 177.475 175.900 0.060 0.000 1.090 91 Y CA 0.339 58.459 58.100 0.032 0.000 1.347 91 Y CB 0.137 38.609 38.460 0.020 0.000 1.349 91 Y HN 0.152 nan 8.280 nan 0.000 0.502 92 V N 4.424 124.390 119.914 0.085 0.000 2.432 92 V HA 0.368 4.488 4.120 0.000 0.000 0.275 92 V C -2.441 173.799 176.094 0.244 0.000 1.043 92 V CA -2.178 60.196 62.300 0.122 0.000 0.925 92 V CB 1.302 33.188 31.823 0.104 0.000 0.985 92 V HN 0.520 nan 8.190 nan 0.000 0.466 93 P HA 0.338 nan 4.420 nan 0.000 0.278 93 P C -0.775 176.390 177.300 -0.224 0.000 1.266 93 P CA -0.797 62.309 63.100 0.011 0.000 0.807 93 P CB 1.270 32.962 31.700 -0.012 0.000 1.094 94 K N 1.009 121.072 120.400 -0.561 0.000 2.219 94 K HA 0.293 4.613 4.320 0.000 0.000 0.258 94 K C -2.030 174.437 176.600 -0.222 0.000 1.008 94 K CA -1.351 54.623 56.287 -0.522 0.000 0.928 94 K CB -0.783 31.397 32.500 -0.534 0.000 0.983 94 K HN 0.374 nan 8.250 nan 0.000 0.484 95 P HA -0.019 nan 4.420 nan 0.000 0.271 95 P C -0.604 176.648 177.300 -0.080 0.000 1.233 95 P CA -0.517 62.543 63.100 -0.067 0.000 0.789 95 P CB 0.410 32.083 31.700 -0.046 0.000 0.951 96 C N -0.476 118.798 119.300 -0.044 0.000 2.454 96 C HA 0.557 5.017 4.460 0.000 0.000 0.336 96 C C 0.396 175.346 174.990 -0.067 0.000 1.189 96 C CA -1.100 57.885 59.018 -0.055 0.000 1.877 96 C CB 0.679 28.397 27.740 -0.036 0.000 2.348 96 C HN 0.659 nan 8.230 nan 0.000 0.508 97 c N 3.677 122.234 118.600 -0.072 0.000 2.619 97 c HA 0.609 5.179 4.570 0.000 0.000 0.389 97 c C 0.801 174.852 174.090 -0.064 0.000 1.314 97 c CA 0.968 57.245 56.329 -0.087 0.000 1.678 97 c CB -2.112 40.361 42.510 -0.063 0.000 2.398 97 c HN 1.231 nan 8.230 nan 0.000 0.582 98 A N 7.444 130.206 122.820 -0.096 0.000 2.435 98 A HA 0.914 5.234 4.320 0.000 0.000 0.296 98 A C -2.898 174.670 177.584 -0.025 0.000 1.147 98 A CA -1.482 50.539 52.037 -0.026 0.000 0.775 98 A CB 1.195 20.224 19.000 0.049 0.000 1.340 98 A HN 0.593 nan 8.150 nan 0.000 0.427 99 P HA 0.209 nan 4.420 nan 0.000 0.271 99 P C 0.568 177.927 177.300 0.099 0.000 1.216 99 P CA 0.359 63.488 63.100 0.049 0.000 0.776 99 P CB 0.885 32.621 31.700 0.059 0.000 0.881 100 T N -1.565 113.039 114.554 0.083 0.000 2.975 100 T HA 0.380 4.730 4.350 0.000 0.000 0.257 100 T C 0.498 175.249 174.700 0.086 0.000 1.003 100 T CA 0.024 62.202 62.100 0.131 0.000 0.932 100 T CB -0.132 68.804 68.868 0.114 0.000 1.087 100 T HN 0.451 nan 8.240 nan 0.000 0.512 101 K N 1.014 121.452 120.400 0.063 0.000 2.553 101 K HA 0.753 5.073 4.320 0.000 0.000 0.250 101 K C -1.554 175.078 176.600 0.054 0.000 0.953 101 K CA -0.768 55.551 56.287 0.054 0.000 0.800 101 K CB 0.984 33.511 32.500 0.045 0.000 1.243 101 K HN 0.326 nan 8.250 nan 0.000 0.435 102 L N 2.298 123.555 121.223 0.056 0.000 2.385 102 L HA 0.526 4.866 4.340 0.000 0.000 0.273 102 L C 0.075 176.984 176.870 0.065 0.000 0.990 102 L CA -0.922 53.956 54.840 0.064 0.000 0.821 102 L CB 2.400 44.499 42.059 0.067 0.000 1.279 102 L HN 0.855 nan 8.230 nan 0.000 0.412 103 N N 0.439 119.184 118.700 0.074 0.000 2.477 103 N HA 0.767 5.507 4.740 0.000 0.000 0.284 103 N C -0.611 174.949 175.510 0.084 0.000 1.182 103 N CA -0.618 52.476 53.050 0.073 0.000 0.949 103 N CB 1.890 40.422 38.487 0.075 0.000 1.204 103 N HN 0.667 nan 8.380 nan 0.000 0.526 104 A N 0.648 123.515 122.820 0.079 0.000 2.248 104 A HA 0.786 5.106 4.320 0.000 0.000 0.316 104 A C -0.471 177.165 177.584 0.088 0.000 1.101 104 A CA -0.520 51.570 52.037 0.087 0.000 0.875 104 A CB 0.277 19.323 19.000 0.076 0.000 1.207 104 A HN 0.707 nan 8.150 nan 0.000 0.504 105 I N -2.773 117.856 120.570 0.098 0.000 2.656 105 I HA 0.605 4.775 4.170 0.000 0.000 0.292 105 I C -0.713 175.492 176.117 0.147 0.000 1.144 105 I CA -0.442 60.913 61.300 0.091 0.000 1.038 105 I CB 2.245 40.236 38.000 -0.015 0.000 1.244 105 I HN 0.309 nan 8.210 nan 0.000 0.420 106 S N 3.944 119.722 115.700 0.131 0.000 2.541 106 S HA 0.744 5.214 4.470 0.000 0.000 0.283 106 S C -0.324 174.376 174.600 0.167 0.000 1.196 106 S CA -0.591 57.686 58.200 0.128 0.000 1.062 106 S CB 1.951 65.200 63.200 0.081 0.000 1.009 106 S HN 0.468 nan 8.310 nan 0.000 0.502 107 V N 3.382 123.406 119.914 0.184 0.000 2.656 107 V HA 0.463 4.583 4.120 0.000 0.000 0.307 107 V C -0.899 175.291 176.094 0.159 0.000 1.051 107 V CA -0.765 61.645 62.300 0.182 0.000 0.893 107 V CB 1.770 33.711 31.823 0.196 0.000 0.999 107 V HN 0.703 nan 8.190 nan 0.000 0.426 108 L N 6.989 128.289 121.223 0.127 0.000 2.276 108 L HA 0.700 5.040 4.340 0.000 0.000 0.286 108 L C -0.773 176.170 176.870 0.123 0.000 1.024 108 L CA 0.113 54.993 54.840 0.067 0.000 0.826 108 L CB 0.571 42.671 42.059 0.068 0.000 1.211 108 L HN 0.706 nan 8.230 nan 0.000 0.422 109 Y N 3.451 123.753 120.300 0.003 0.000 2.677 109 Y HA 0.835 5.385 4.550 0.000 0.000 0.334 109 Y C -1.366 174.579 175.900 0.074 0.000 1.154 109 Y CA -1.918 56.163 58.100 -0.033 0.000 1.070 109 Y CB 1.038 39.380 38.460 -0.196 0.000 1.294 109 Y HN 0.438 nan 8.280 nan 0.000 0.475 110 F N -0.273 119.832 119.950 0.258 0.000 2.593 110 F HA 0.803 5.330 4.527 0.000 0.000 0.320 110 F C -0.799 175.247 175.800 0.410 0.000 1.060 110 F CA -1.028 57.076 58.000 0.173 0.000 0.940 110 F CB 1.351 40.442 39.000 0.152 0.000 1.268 110 F HN 0.633 nan 8.300 nan 0.000 0.475 111 D N -0.854 119.815 120.400 0.448 0.000 2.541 111 D HA 0.196 4.836 4.640 0.000 0.000 0.276 111 D C 0.095 176.707 176.300 0.520 0.000 1.190 111 D CA -0.182 53.986 54.000 0.280 0.000 1.095 111 D CB 0.084 40.950 40.800 0.109 0.000 1.173 111 D HN 0.530 nan 8.370 nan 0.000 0.604 112 D N -1.427 119.144 120.400 0.284 0.000 2.305 112 D HA -0.011 4.629 4.640 0.000 0.000 0.206 112 D C 0.565 177.003 176.300 0.230 0.000 0.974 112 D CA 0.499 54.715 54.000 0.360 0.000 0.871 112 D CB -0.151 40.777 40.800 0.213 0.000 0.947 112 D HN 0.385 nan 8.370 nan 0.000 0.516 113 N N 0.273 119.065 118.700 0.154 0.000 2.434 113 N HA -0.014 4.726 4.740 0.000 0.000 0.196 113 N C -0.038 175.525 175.510 0.089 0.000 1.183 113 N CA -0.061 53.046 53.050 0.094 0.000 0.849 113 N CB 0.423 38.944 38.487 0.056 0.000 0.992 113 N HN -0.209 nan 8.380 nan 0.000 0.460 114 S N 0.074 115.861 115.700 0.144 0.000 3.490 114 S HA -0.137 4.333 4.470 0.000 0.000 0.301 114 S C -0.457 174.187 174.600 0.073 0.000 1.233 114 S CA 0.167 58.414 58.200 0.079 0.000 0.914 114 S CB -1.270 61.922 63.200 -0.013 0.000 1.047 114 S HN 0.515 nan 8.310 nan 0.000 0.602 115 N N 1.607 120.369 118.700 0.103 0.000 2.442 115 N HA 0.240 4.981 4.740 0.000 0.000 0.265 115 N C -0.081 175.452 175.510 0.038 0.000 1.138 115 N CA 0.019 53.093 53.050 0.041 0.000 0.956 115 N CB 1.070 39.563 38.487 0.010 0.000 1.067 115 N HN 0.155 nan 8.380 nan 0.000 0.474 116 V N 4.961 124.874 119.914 -0.001 0.000 2.427 116 V HA 0.268 4.388 4.120 0.000 0.000 0.268 116 V C 0.720 176.724 176.094 -0.149 0.000 1.046 116 V CA -0.154 62.129 62.300 -0.027 0.000 0.970 116 V CB -0.005 31.812 31.823 -0.009 0.000 1.001 116 V HN 0.441 nan 8.190 nan 0.000 0.476 117 I N 5.501 125.862 120.570 -0.349 0.000 2.603 117 I HA 0.475 4.645 4.170 0.000 0.000 0.300 117 I C -0.757 175.091 176.117 -0.448 0.000 1.017 117 I CA -0.898 60.116 61.300 -0.476 0.000 1.098 117 I CB 2.168 39.698 38.000 -0.783 0.000 1.279 117 I HN 0.393 nan 8.210 nan 0.000 0.437 118 L N 6.274 127.347 121.223 -0.250 0.000 2.316 118 L HA 0.481 4.821 4.340 0.000 0.000 0.280 118 L C -0.690 176.123 176.870 -0.095 0.000 1.006 118 L CA -0.102 54.661 54.840 -0.129 0.000 0.836 118 L CB 0.808 42.825 42.059 -0.071 0.000 1.221 118 L HN 0.494 nan 8.230 nan 0.000 0.418 119 K N 4.380 124.762 120.400 -0.030 0.000 2.292 119 K HA 0.436 4.756 4.320 0.000 0.000 0.257 119 K C -1.037 175.479 176.600 -0.140 0.000 0.940 119 K CA -0.788 55.436 56.287 -0.104 0.000 0.811 119 K CB 1.372 33.806 32.500 -0.109 0.000 1.120 119 K HN 0.549 nan 8.250 nan 0.000 0.428 120 K N 3.752 124.036 120.400 -0.192 0.000 2.211 120 K HA 0.198 4.518 4.320 0.000 0.000 0.275 120 K C -1.498 174.979 176.600 -0.204 0.000 1.024 120 K CA -0.526 55.699 56.287 -0.103 0.000 0.887 120 K CB 0.599 33.071 32.500 -0.048 0.000 1.084 120 K HN 0.477 nan 8.250 nan 0.000 0.463 121 Y N 3.391 123.711 120.300 0.034 0.000 2.369 121 Y HA 0.310 4.860 4.550 0.000 0.000 0.337 121 Y C 0.299 176.217 175.900 0.030 0.000 0.961 121 Y CA -0.633 57.491 58.100 0.040 0.000 1.186 121 Y CB 1.244 39.741 38.460 0.062 0.000 1.139 121 Y HN 0.425 nan 8.280 nan 0.000 0.494 122 R N 2.124 122.716 120.500 0.154 0.000 2.560 122 R HA 0.205 4.545 4.340 0.000 0.000 0.270 122 R C 0.087 176.456 176.300 0.116 0.000 1.074 122 R CA -0.573 55.591 56.100 0.107 0.000 1.140 122 R CB 0.281 30.621 30.300 0.067 0.000 1.073 122 R HN 0.719 nan 8.270 nan 0.000 0.527 123 N N 1.009 119.764 118.700 0.092 0.000 2.725 123 N HA -0.194 4.546 4.740 0.000 0.000 0.251 123 N C -0.010 175.561 175.510 0.101 0.000 1.031 123 N CA 0.828 53.930 53.050 0.087 0.000 0.720 123 N CB -0.381 38.151 38.487 0.075 0.000 0.930 123 N HN 0.578 nan 8.380 nan 0.000 0.543 124 M N -1.159 118.509 119.600 0.112 0.000 2.567 124 M HA 0.164 4.644 4.480 0.000 0.000 0.261 124 M C 0.448 176.878 176.300 0.218 0.000 1.180 124 M CA 0.645 56.025 55.300 0.132 0.000 1.143 124 M CB 0.594 33.219 32.600 0.042 0.000 1.319 124 M HN -0.077 nan 8.290 nan 0.000 0.490 125 V N 0.917 120.934 119.914 0.171 0.000 2.495 125 V HA 0.350 4.470 4.120 0.000 0.000 0.298 125 V C -0.203 175.955 176.094 0.107 0.000 1.031 125 V CA -0.929 61.472 62.300 0.170 0.000 0.871 125 V CB 2.645 34.572 31.823 0.172 0.000 0.988 125 V HN -0.151 nan 8.190 nan 0.000 0.432 126 V N 5.733 125.699 119.914 0.086 0.000 2.408 126 V HA 0.295 4.415 4.120 0.000 0.000 0.267 126 V C 0.979 177.099 176.094 0.043 0.000 1.047 126 V CA -0.005 62.330 62.300 0.059 0.000 0.937 126 V CB 1.260 33.112 31.823 0.049 0.000 0.999 126 V HN 0.847 nan 8.190 nan 0.000 0.472 127 R N 3.626 124.150 120.500 0.040 0.000 2.167 127 R HA 0.527 4.867 4.340 0.000 0.000 0.201 127 R C 0.357 176.665 176.300 0.014 0.000 1.024 127 R CA 1.003 57.121 56.100 0.030 0.000 1.053 127 R CB 0.490 30.812 30.300 0.037 0.000 0.987 127 R HN 0.779 nan 8.270 nan 0.000 0.493 128 A N -1.269 121.561 122.820 0.016 0.000 2.572 128 A HA 0.645 4.965 4.320 0.000 0.000 0.295 128 A C -1.150 176.435 177.584 0.001 0.000 1.072 128 A CA -0.749 51.291 52.037 0.005 0.000 0.691 128 A CB 1.181 20.189 19.000 0.014 0.000 1.291 128 A HN 0.225 nan 8.150 nan 0.000 0.404 129 c N -0.079 118.508 118.600 -0.021 0.000 2.719 129 c HA 1.050 5.620 4.570 0.000 0.000 0.327 129 c C 0.758 174.796 174.090 -0.086 0.000 1.238 129 c CA 0.195 56.497 56.329 -0.045 0.000 1.727 129 c CB 1.595 44.079 42.510 -0.042 0.000 2.256 129 c HN 1.501 nan 8.230 nan 0.000 0.489 130 G N -0.426 108.262 108.800 -0.185 0.000 2.623 130 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 130 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 130 G C -1.700 172.915 174.900 -0.476 0.000 1.437 130 G CA -0.317 44.613 45.100 -0.282 0.000 0.798 130 G HN 0.814 nan 8.290 nan 0.000 0.488 131 c N 0.882 119.259 118.600 -0.371 0.000 2.325 131 c HA 0.757 5.327 4.570 0.000 0.000 0.347 131 c C 0.383 174.354 174.090 -0.198 0.000 1.263 131 c CA -0.202 55.961 56.329 -0.278 0.000 1.806 131 c CB -1.374 41.050 42.510 -0.144 0.000 2.405 131 c HN 0.747 nan 8.230 nan 0.000 0.537 132 H N 0.000 119.066 119.070 -0.007 0.000 2.539 132 H HA 0.000 4.556 4.556 0.000 0.000 0.296 132 H CA 0.000 56.053 56.048 0.008 0.000 1.023 132 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496