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 3n7p_1_B DATA FIRST_RESID 31 DATA SEQUENCE SIQLGVTRNK IXTAQYECYQ KIXQDPIQQA EGVYcNRTWD GWLCWNDVAA DATA SEQUENCE GTESXQLcPD YFQDFDPSEK VTKIcDQDGN WFRHPASNRT WTNYTQcNV 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.602 174.600 0.004 0.000 1.055 31 S CA 0.000 58.200 58.200 0.001 0.000 1.107 31 S CB 0.000 63.201 63.200 0.001 0.000 0.593 32 I N 0.329 120.900 120.570 0.002 0.000 4.242 32 I HA -0.297 3.873 4.170 0.000 0.000 0.173 32 I C 1.372 177.494 176.117 0.008 0.000 1.359 32 I CA 3.290 64.593 61.300 0.005 0.000 1.270 32 I CB -2.512 nan 38.000 nan 0.000 1.939 32 I HN 1.597 nan 8.210 nan 0.000 0.247 33 Q N -0.182 119.623 119.800 0.008 0.000 2.247 33 Q HA 0.514 4.854 4.340 0.000 0.000 0.211 33 Q C 1.406 177.405 176.000 -0.002 0.000 0.861 33 Q CA 0.777 56.587 55.803 0.012 0.000 0.949 33 Q CB 0.186 28.937 28.738 0.022 0.000 1.115 33 Q HN 0.862 nan 8.270 nan 0.000 0.507 34 L N 1.371 122.589 121.223 -0.007 0.000 2.599 34 L HA 0.231 4.571 4.340 0.000 0.000 0.230 34 L C 1.270 178.127 176.870 -0.022 0.000 1.141 34 L CA 0.029 54.859 54.840 -0.017 0.000 0.877 34 L CB -0.211 41.839 42.059 -0.015 0.000 1.009 34 L HN 0.248 nan 8.230 nan 0.000 0.447 35 G N -0.608 108.181 108.800 -0.018 0.000 2.570 35 G HA2 0.279 4.239 3.960 0.000 0.000 0.276 35 G HA3 0.279 4.239 3.960 0.000 0.000 0.276 35 G C 1.385 176.267 174.900 -0.031 0.000 1.346 35 G CA 0.128 45.216 45.100 -0.019 0.000 1.034 35 G HN -0.006 nan 8.290 nan 0.000 0.512 36 V N -1.021 118.877 119.914 -0.028 0.000 2.313 36 V HA -0.237 3.883 4.120 0.000 0.000 0.253 36 V C 2.830 178.893 176.094 -0.052 0.000 1.070 36 V CA 3.678 65.959 62.300 -0.032 0.000 1.057 36 V CB -1.280 30.532 31.823 -0.018 0.000 0.653 36 V HN 0.701 nan 8.190 nan 0.000 0.450 37 T N -0.532 113.982 114.554 -0.066 0.000 2.622 37 T HA -0.188 4.162 4.350 0.000 0.000 0.266 37 T C 2.224 176.821 174.700 -0.171 0.000 1.047 37 T CA 1.586 63.610 62.100 -0.127 0.000 1.159 37 T CB -0.270 68.515 68.868 -0.138 0.000 0.863 37 T HN 0.621 nan 8.240 nan 0.000 0.422 38 R N 1.402 121.832 120.500 -0.116 0.000 2.103 38 R HA -0.034 4.306 4.340 0.000 0.000 0.242 38 R C 2.211 178.432 176.300 -0.131 0.000 1.142 38 R CA 1.166 57.197 56.100 -0.116 0.000 0.960 38 R CB -0.812 29.448 30.300 -0.067 0.000 0.858 38 R HN 0.503 nan 8.270 nan 0.000 0.439 39 N N 0.661 119.298 118.700 -0.105 0.000 2.270 39 N HA -0.095 4.645 4.740 0.000 0.000 0.181 39 N C 1.603 177.055 175.510 -0.097 0.000 1.016 39 N CA 0.770 53.764 53.050 -0.093 0.000 0.870 39 N CB -0.024 38.420 38.487 -0.071 0.000 0.979 39 N HN 0.288 nan 8.380 nan 0.000 0.431 40 K N 0.631 120.968 120.400 -0.105 0.000 2.097 40 K HA 0.018 4.338 4.320 0.000 0.000 0.206 40 K C 1.104 177.616 176.600 -0.146 0.000 1.049 40 K CA 0.556 56.806 56.287 -0.062 0.000 0.933 40 K CB 0.090 32.594 32.500 0.008 0.000 0.717 40 K HN 0.101 nan 8.250 nan 0.000 0.442 44 A N 1.375 124.187 122.820 -0.014 0.000 1.930 44 A HA -0.091 4.230 4.320 0.000 0.000 0.217 44 A C 2.094 179.424 177.584 -0.424 0.000 1.175 44 A CA 2.288 54.331 52.037 0.010 0.000 0.627 44 A CB -0.625 18.584 19.000 0.348 0.000 0.815 44 A HN 0.562 nan 8.150 nan 0.000 0.443 45 Q N -1.727 117.564 119.800 -0.847 0.000 1.993 45 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 45 Q C 1.996 177.601 176.000 -0.658 0.000 0.984 45 Q CA 2.022 56.907 55.803 -1.530 0.000 0.837 45 Q CB -0.433 27.664 28.738 -1.068 0.000 0.902 45 Q HN 0.707 nan 8.270 nan 0.000 0.423 46 Y N 1.411 121.489 120.300 -0.370 0.000 2.069 46 Y HA -0.316 4.234 4.550 0.000 0.000 0.278 46 Y C 2.170 177.981 175.900 -0.150 0.000 1.175 46 Y CA 2.411 60.407 58.100 -0.173 0.000 1.134 46 Y CB -0.245 38.140 38.460 -0.125 0.000 0.965 46 Y HN 0.275 nan 8.280 nan 0.000 0.498 47 E N -0.882 119.297 120.200 -0.035 0.000 2.118 47 E HA -0.294 4.056 4.350 0.000 0.000 0.195 47 E C 2.410 178.911 176.600 -0.166 0.000 0.992 47 E CA 1.327 57.677 56.400 -0.083 0.000 0.804 47 E CB -0.467 29.233 29.700 -0.001 0.000 0.741 47 E HN 0.617 nan 8.360 nan 0.000 0.458 48 C N -0.102 119.042 119.300 -0.261 0.000 2.436 48 C HA -0.153 4.307 4.460 0.000 0.000 0.277 48 C C 2.487 177.312 174.990 -0.276 0.000 1.241 48 C CA 0.844 59.699 59.018 -0.272 0.000 1.721 48 C CB -1.234 26.291 27.740 -0.359 0.000 2.043 48 C HN 0.548 nan 8.230 nan 0.000 0.472 49 Y N 0.341 120.509 120.300 -0.220 0.000 2.293 49 Y HA -0.161 4.390 4.550 0.000 0.000 0.291 49 Y C 2.893 178.680 175.900 -0.188 0.000 1.137 49 Y CA 1.408 59.403 58.100 -0.175 0.000 1.202 49 Y CB -0.309 38.029 38.460 -0.204 0.000 0.990 49 Y HN 0.388 nan 8.280 nan 0.000 0.537 50 Q N 0.570 120.274 119.800 -0.160 0.000 2.079 50 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 50 Q C 2.118 178.063 176.000 -0.091 0.000 0.974 50 Q CA 1.235 56.917 55.803 -0.201 0.000 0.840 50 Q CB -0.262 28.262 28.738 -0.356 0.000 0.898 50 Q HN 0.467 nan 8.270 nan 0.000 0.430 51 K N 0.291 120.647 120.400 -0.073 0.000 2.026 51 K HA -0.047 4.273 4.320 0.000 0.000 0.208 51 K C 1.338 177.946 176.600 0.013 0.000 1.048 51 K CA 0.347 56.619 56.287 -0.025 0.000 0.929 51 K CB -0.095 32.393 32.500 -0.020 0.000 0.713 51 K HN 0.103 nan 8.250 nan 0.000 0.439 55 D N 4.248 124.660 120.400 0.020 0.000 2.423 55 D HA 0.128 4.768 4.640 0.000 0.000 0.238 55 D C -2.094 174.224 176.300 0.030 0.000 1.142 55 D CA -0.480 53.534 54.000 0.024 0.000 0.884 55 D CB 0.265 41.085 40.800 0.033 0.000 1.199 55 D HN 0.026 nan 8.370 nan 0.000 0.438 56 P HA 0.092 nan 4.420 nan 0.000 0.272 56 P C 1.110 178.424 177.300 0.024 0.000 1.230 56 P CA -0.427 62.685 63.100 0.020 0.000 0.788 56 P CB 0.304 32.009 31.700 0.008 0.000 0.949 57 I N -0.982 119.603 120.570 0.026 0.000 2.761 57 I HA -0.033 4.137 4.170 0.000 0.000 0.266 57 I C 1.453 177.572 176.117 0.004 0.000 1.239 57 I CA 2.032 63.356 61.300 0.039 0.000 1.451 57 I CB -2.422 35.603 38.000 0.041 0.000 1.096 57 I HN 0.655 nan 8.210 nan 0.000 0.465 58 Q N -1.511 118.270 119.800 -0.030 0.000 2.453 58 Q HA 0.008 4.349 4.340 0.000 0.000 0.330 58 Q C 0.626 176.548 176.000 -0.130 0.000 1.417 58 Q CA 1.878 57.626 55.803 -0.093 0.000 0.902 58 Q CB -3.057 nan 28.738 nan 0.000 1.154 58 Q HN 2.619 nan 8.270 nan 0.000 0.395 59 Q N -0.794 118.968 119.800 -0.064 0.000 2.684 59 Q HA 0.719 5.059 4.340 0.000 0.000 0.233 59 Q C 1.251 177.210 176.000 -0.067 0.000 1.352 59 Q CA 1.036 56.812 55.803 -0.045 0.000 0.872 59 Q CB -1.336 nan 28.738 nan 0.000 1.674 59 Q HN 2.578 nan 8.270 nan 0.000 0.558 60 A N 0.122 122.878 122.820 -0.107 0.000 2.060 60 A HA 0.213 4.533 4.320 0.000 0.000 0.267 60 A C 0.487 178.019 177.584 -0.087 0.000 1.378 60 A CA 0.742 52.685 52.037 -0.157 0.000 0.733 60 A CB -2.255 nan 19.000 nan 0.000 1.188 60 A HN 2.306 nan 8.150 nan 0.000 0.311 61 E N 0.229 120.408 120.200 -0.035 0.000 2.585 61 E HA 0.540 4.891 4.350 0.000 0.000 0.252 61 E C 1.778 178.389 176.600 0.018 0.000 0.981 61 E CA 1.152 57.554 56.400 0.003 0.000 0.943 61 E CB 0.073 nan 29.700 nan 0.000 0.923 61 E HN 2.874 nan 8.360 nan 0.000 0.486 62 G N -0.321 108.515 108.800 0.060 0.000 2.346 62 G HA2 0.291 4.251 3.960 0.000 0.000 0.294 62 G HA3 0.291 4.251 3.960 0.000 0.000 0.294 62 G C -0.838 174.152 174.900 0.149 0.000 1.294 62 G CA -0.271 44.877 45.100 0.079 0.000 0.962 62 G HN 1.216 nan 8.290 nan 0.000 0.508 63 V N 1.262 121.246 119.914 0.116 0.000 2.427 63 V HA 0.787 4.907 4.120 0.000 0.000 0.286 63 V C -0.222 175.957 176.094 0.141 0.000 1.034 63 V CA -0.157 62.194 62.300 0.087 0.000 0.893 63 V CB 0.665 32.487 31.823 -0.001 0.000 0.982 63 V HN 1.329 nan 8.190 nan 0.000 0.452 64 Y N 2.079 122.330 120.300 -0.082 0.000 2.597 64 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 64 Y C -0.615 175.172 175.900 -0.189 0.000 1.097 64 Y CA -1.688 56.340 58.100 -0.121 0.000 1.037 64 Y CB 0.734 39.154 38.460 -0.067 0.000 1.305 64 Y HN 0.437 nan 8.280 nan 0.000 0.463 65 c N 3.302 121.730 118.600 -0.287 0.000 2.435 65 c HA 0.390 4.960 4.570 0.000 0.000 0.375 65 c C 0.014 174.037 174.090 -0.111 0.000 1.281 65 c CA -0.555 55.420 56.329 -0.589 0.000 1.963 65 c CB -0.441 41.097 42.510 -1.620 0.000 2.490 65 c HN 0.733 nan 8.230 nan 0.000 0.557 66 N N 2.338 121.061 118.700 0.038 0.000 2.525 66 N HA 0.153 4.893 4.740 0.000 0.000 0.271 66 N C 0.064 175.905 175.510 0.552 0.000 1.194 66 N CA -0.201 53.030 53.050 0.301 0.000 0.964 66 N CB 0.582 39.188 38.487 0.198 0.000 1.126 66 N HN 0.651 nan 8.380 nan 0.000 0.452 67 R N -0.378 120.383 120.500 0.436 0.000 2.523 67 R HA 0.072 4.412 4.340 0.000 0.000 0.281 67 R C 0.073 176.578 176.300 0.340 0.000 0.969 67 R CA 0.190 56.519 56.100 0.382 0.000 1.093 67 R CB -0.150 30.304 30.300 0.257 0.000 0.917 67 R HN 0.384 nan 8.270 nan 0.000 0.408 68 T N 2.611 117.342 114.554 0.295 0.000 2.843 68 T HA 0.327 4.677 4.350 0.000 0.000 0.302 68 T C -1.961 172.867 174.700 0.213 0.000 1.232 68 T CA -0.843 61.378 62.100 0.201 0.000 1.009 68 T CB 1.307 70.218 68.868 0.072 0.000 1.254 68 T HN 0.696 nan 8.240 nan 0.000 0.504 69 W N 4.838 126.095 121.300 -0.071 0.000 2.361 69 W HA 0.327 4.988 4.660 0.000 0.000 0.314 69 W C -0.172 176.353 176.519 0.010 0.000 1.041 69 W CA -0.771 56.501 57.345 -0.122 0.000 1.241 69 W CB 1.216 30.411 29.460 -0.442 0.000 1.279 69 W HN 0.904 nan 8.180 nan 0.000 0.436 70 D N 2.907 123.048 120.400 -0.431 0.000 2.339 70 D HA 0.151 4.791 4.640 0.000 0.000 0.217 70 D C 1.526 177.445 176.300 -0.635 0.000 1.050 70 D CA 0.695 54.487 54.000 -0.346 0.000 0.856 70 D CB 0.274 41.066 40.800 -0.013 0.000 0.922 70 D HN 0.717 nan 8.370 nan 0.000 0.518 71 G N -0.596 107.261 108.800 -1.571 0.000 2.254 71 G HA2 -0.278 3.683 3.960 0.000 0.000 0.225 71 G HA3 -0.278 3.683 3.960 0.000 0.000 0.225 71 G C 0.657 174.670 174.900 -1.480 0.000 1.003 71 G CA 0.081 44.353 45.100 -1.379 0.000 0.622 71 G HN 0.347 nan 8.290 nan 0.000 0.507 72 W N -0.030 120.743 121.300 -0.880 0.000 4.011 72 W HA 0.678 5.338 4.660 0.000 0.000 0.213 72 W C 0.963 177.416 176.519 -0.109 0.000 1.060 72 W CA -0.313 56.881 57.345 -0.252 0.000 1.775 72 W CB 0.537 29.918 29.460 -0.132 0.000 0.793 72 W HN 0.131 nan 8.180 nan 0.000 0.863 73 L N 0.362 121.562 121.223 -0.038 0.000 2.350 73 L HA 0.504 4.844 4.340 0.000 0.000 0.260 73 L C -0.713 176.105 176.870 -0.086 0.000 1.015 73 L CA -1.081 53.768 54.840 0.014 0.000 0.821 73 L CB 2.130 44.095 42.059 -0.157 0.000 1.370 73 L HN -0.209 nan 8.230 nan 0.000 0.416 74 C N 0.633 119.914 119.300 -0.031 0.000 2.350 74 C HA 0.658 5.118 4.460 0.000 0.000 0.348 74 C C -1.131 173.641 174.990 -0.365 0.000 1.260 74 C CA -0.556 58.477 59.018 0.024 0.000 1.966 74 C CB -0.063 27.739 27.740 0.104 0.000 2.380 74 C HN 0.673 nan 8.230 nan 0.000 0.535 75 W N 5.606 126.925 121.300 0.031 0.000 2.739 75 W HA 0.443 5.103 4.660 0.000 0.000 0.331 75 W C 0.059 176.662 176.519 0.141 0.000 1.049 75 W CA -0.471 56.890 57.345 0.026 0.000 1.234 75 W CB 0.864 30.216 29.460 -0.181 0.000 1.404 75 W HN 0.646 nan 8.180 nan 0.000 0.477 76 N N 1.188 120.112 118.700 0.374 0.000 2.364 76 N HA 0.134 4.874 4.740 0.000 0.000 0.264 76 N C -0.802 174.954 175.510 0.409 0.000 1.263 76 N CA -0.338 52.895 53.050 0.305 0.000 0.959 76 N CB 0.324 38.928 38.487 0.195 0.000 1.204 76 N HN 0.393 nan 8.380 nan 0.000 0.550 77 D N -0.313 120.269 120.400 0.304 0.000 2.425 77 D HA 0.264 4.904 4.640 0.000 0.000 0.247 77 D C -0.278 176.161 176.300 0.230 0.000 1.147 77 D CA 0.030 54.216 54.000 0.311 0.000 0.879 77 D CB 0.505 41.436 40.800 0.219 0.000 1.179 77 D HN 0.176 nan 8.370 nan 0.000 0.456 78 V N -0.825 119.206 119.914 0.194 0.000 2.876 78 V HA 0.818 4.938 4.120 0.000 0.000 0.312 78 V C 0.108 176.223 176.094 0.035 0.000 1.085 78 V CA -1.625 60.732 62.300 0.094 0.000 0.945 78 V CB 1.582 33.469 31.823 0.106 0.000 1.017 78 V HN 0.625 nan 8.190 nan 0.000 0.428 79 A N 2.344 125.183 122.820 0.031 0.000 2.531 79 A HA 0.648 4.969 4.320 0.000 0.000 0.236 79 A C 0.928 178.494 177.584 -0.031 0.000 1.062 79 A CA 0.431 52.481 52.037 0.023 0.000 0.760 79 A CB -0.127 18.882 19.000 0.015 0.000 0.995 79 A HN 2.228 nan 8.150 nan 0.000 0.501 80 A N 1.619 124.420 122.820 -0.031 0.000 2.531 80 A HA 0.481 4.801 4.320 0.000 0.000 0.236 80 A C 1.552 179.109 177.584 -0.047 0.000 1.062 80 A CA 0.695 52.691 52.037 -0.069 0.000 0.760 80 A CB -0.689 18.280 19.000 -0.051 0.000 0.995 80 A HN 2.811 nan 8.150 nan 0.000 0.501 81 G N 1.341 110.110 108.800 -0.052 0.000 2.246 81 G HA2 0.020 3.980 3.960 0.000 0.000 0.273 81 G HA3 0.020 3.980 3.960 0.000 0.000 0.273 81 G C 0.302 175.191 174.900 -0.018 0.000 1.055 81 G CA 1.135 46.219 45.100 -0.026 0.000 0.851 81 G HN 2.525 nan 8.290 nan 0.000 0.500 82 T N -3.233 111.306 114.554 -0.025 0.000 2.906 82 T HA 0.706 5.056 4.350 0.000 0.000 0.295 82 T C -0.641 174.064 174.700 0.009 0.000 1.061 82 T CA -0.284 61.813 62.100 -0.004 0.000 1.000 82 T CB 2.783 71.655 68.868 0.008 0.000 1.103 82 T HN 0.433 nan 8.240 nan 0.000 0.486 83 E N 1.197 121.410 120.200 0.022 0.000 2.133 83 E HA 0.579 4.930 4.350 0.000 0.000 0.274 83 E C 0.221 176.865 176.600 0.073 0.000 0.930 83 E CA -0.563 55.853 56.400 0.027 0.000 0.770 83 E CB 0.925 30.622 29.700 -0.005 0.000 1.104 83 E HN 0.963 nan 8.360 nan 0.000 0.403 87 L N 0.765 121.933 121.223 -0.091 0.000 2.436 87 L HA 0.343 4.683 4.340 0.000 0.000 0.265 87 L C 0.021 176.843 176.870 -0.079 0.000 1.168 87 L CA -0.586 54.209 54.840 -0.074 0.000 0.815 87 L CB 0.637 42.661 42.059 -0.058 0.000 1.109 87 L HN 0.669 nan 8.230 nan 0.000 0.462 88 c N 3.165 121.724 118.600 -0.067 0.000 2.611 88 c HA 0.037 4.607 4.570 0.000 0.000 0.416 88 c C -0.360 173.726 174.090 -0.005 0.000 1.366 88 c CA -0.894 55.418 56.329 -0.028 0.000 1.761 88 c CB -0.178 42.266 42.510 -0.109 0.000 2.619 88 c HN 0.654 nan 8.230 nan 0.000 0.606 89 P HA -0.124 nan 4.420 nan 0.000 0.221 89 P C 0.625 177.675 177.300 -0.417 0.000 1.145 89 P CA 2.297 65.166 63.100 -0.385 0.000 0.795 89 P CB -0.060 31.031 31.700 -1.014 0.000 0.775 90 D N -3.833 116.473 120.400 -0.157 0.000 3.070 90 D HA -0.237 4.404 4.640 0.000 0.000 0.210 90 D C 0.287 176.535 176.300 -0.087 0.000 1.103 90 D CA 0.763 54.718 54.000 -0.075 0.000 0.980 90 D CB -2.199 38.583 40.800 -0.031 0.000 1.100 90 D HN 0.154 nan 8.370 nan 0.000 0.423 91 Y N 0.014 120.150 120.300 -0.274 0.000 2.395 91 Y HA 0.319 4.869 4.550 0.000 0.000 0.293 91 Y C 1.178 176.528 175.900 -0.917 0.000 1.123 91 Y CA 0.438 58.154 58.100 -0.641 0.000 1.227 91 Y CB -0.233 37.642 38.460 -0.976 0.000 1.012 91 Y HN 0.122 nan 8.280 nan 0.000 0.552 92 F N 0.617 120.479 119.950 -0.148 0.000 2.546 92 F HA 0.257 4.785 4.527 0.000 0.000 0.320 92 F C 1.317 177.082 175.800 -0.059 0.000 1.076 92 F CA -1.337 56.535 58.000 -0.214 0.000 0.928 92 F CB 1.289 39.951 39.000 -0.564 0.000 1.189 92 F HN -0.274 nan 8.300 nan 0.000 0.465 93 Q N 0.599 120.504 119.800 0.174 0.000 2.077 93 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 93 Q C 0.206 176.294 176.000 0.146 0.000 0.989 93 Q CA 1.940 57.818 55.803 0.125 0.000 0.853 93 Q CB -0.496 28.300 28.738 0.096 0.000 0.907 93 Q HN 0.607 nan 8.270 nan 0.000 0.418 94 D N -0.417 120.092 120.400 0.181 0.000 2.336 94 D HA 0.152 4.793 4.640 0.000 0.000 0.228 94 D C -0.759 175.734 176.300 0.321 0.000 1.120 94 D CA -0.051 54.063 54.000 0.191 0.000 0.839 94 D CB -0.151 40.727 40.800 0.129 0.000 0.932 94 D HN 0.036 nan 8.370 nan 0.000 0.509 95 F N 1.645 121.639 119.950 0.073 0.000 2.391 95 F HA 0.230 4.757 4.527 0.000 0.000 0.359 95 F C 0.866 176.680 175.800 0.023 0.000 1.122 95 F CA -1.669 56.363 58.000 0.053 0.000 1.120 95 F CB 0.455 39.510 39.000 0.092 0.000 1.142 95 F HN -0.151 nan 8.300 nan 0.000 0.483 96 D N 6.166 126.604 120.400 0.062 0.000 2.346 96 D HA 0.187 4.827 4.640 0.000 0.000 0.260 96 D C -1.737 174.567 176.300 0.006 0.000 1.252 96 D CA -1.361 52.653 54.000 0.022 0.000 0.895 96 D CB 0.345 41.134 40.800 -0.018 0.000 1.097 96 D HN 0.370 nan 8.370 nan 0.000 0.489 97 P HA -0.002 nan 4.420 nan 0.000 0.237 97 P C 1.409 178.698 177.300 -0.017 0.000 1.178 97 P CA 1.283 64.386 63.100 0.006 0.000 0.766 97 P CB 0.351 32.058 31.700 0.011 0.000 0.876 98 S N -0.788 114.900 115.700 -0.019 0.000 2.478 98 S HA 0.014 4.484 4.470 0.000 0.000 0.222 98 S C 1.272 175.849 174.600 -0.038 0.000 1.008 98 S CA 0.367 58.553 58.200 -0.024 0.000 0.928 98 S CB -0.265 62.925 63.200 -0.017 0.000 0.781 98 S HN 0.016 nan 8.310 nan 0.000 0.518 99 E N 1.160 121.326 120.200 -0.056 0.000 2.369 99 E HA 0.356 4.707 4.350 0.000 0.000 0.255 99 E C -0.627 175.920 176.600 -0.088 0.000 1.172 99 E CA 0.080 56.433 56.400 -0.079 0.000 0.932 99 E CB 0.671 30.304 29.700 -0.111 0.000 1.040 99 E HN 0.352 nan 8.360 nan 0.000 0.454 100 K N 0.153 120.497 120.400 -0.093 0.000 2.259 100 K HA 0.475 4.795 4.320 0.000 0.000 0.249 100 K C -0.947 175.577 176.600 -0.126 0.000 0.942 100 K CA -0.787 55.447 56.287 -0.087 0.000 0.816 100 K CB 2.005 34.474 32.500 -0.053 0.000 1.155 100 K HN 0.116 nan 8.250 nan 0.000 0.428 101 V N 1.745 121.587 119.914 -0.120 0.000 2.398 101 V HA 0.319 4.440 4.120 0.000 0.000 0.286 101 V C -0.157 175.922 176.094 -0.025 0.000 1.026 101 V CA -0.574 61.608 62.300 -0.196 0.000 0.868 101 V CB 1.617 33.270 31.823 -0.283 0.000 0.982 101 V HN 0.751 nan 8.190 nan 0.000 0.443 102 T N 4.814 119.280 114.554 -0.148 0.000 2.885 102 T HA 0.562 4.912 4.350 0.000 0.000 0.285 102 T C -0.733 173.760 174.700 -0.345 0.000 1.019 102 T CA -0.625 61.398 62.100 -0.128 0.000 1.010 102 T CB 1.382 70.186 68.868 -0.107 0.000 1.022 102 T HN 0.687 nan 8.240 nan 0.000 0.466 103 K N 2.314 122.459 120.400 -0.424 0.000 2.541 103 K HA 0.745 5.065 4.320 0.000 0.000 0.250 103 K C -0.743 175.787 176.600 -0.117 0.000 0.950 103 K CA -0.537 55.411 56.287 -0.565 0.000 0.805 103 K CB 1.085 32.665 32.500 -1.532 0.000 1.166 103 K HN 0.642 nan 8.250 nan 0.000 0.430 104 I N 2.414 122.987 120.570 0.006 0.000 2.396 104 I HA 0.394 4.564 4.170 0.000 0.000 0.292 104 I C -0.125 176.131 176.117 0.232 0.000 0.999 104 I CA -0.733 60.618 61.300 0.085 0.000 1.310 104 I CB 0.696 38.673 38.000 -0.039 0.000 1.404 104 I HN 0.864 nan 8.210 nan 0.000 0.496 105 c N 5.421 124.039 118.600 0.029 0.000 2.303 105 c HA 0.659 5.229 4.570 0.000 0.000 0.326 105 c C 0.236 174.273 174.090 -0.088 0.000 1.285 105 c CA -0.670 55.527 56.329 -0.221 0.000 1.675 105 c CB -0.134 42.065 42.510 -0.518 0.000 2.289 105 c HN 0.965 nan 8.230 nan 0.000 0.512 106 D N 1.920 122.279 120.400 -0.069 0.000 2.354 106 D HA 0.050 4.691 4.640 0.000 0.000 0.238 106 D C 1.335 177.602 176.300 -0.055 0.000 1.250 106 D CA 0.265 54.251 54.000 -0.023 0.000 0.911 106 D CB 0.731 41.511 40.800 -0.033 0.000 1.163 106 D HN 0.794 nan 8.370 nan 0.000 0.456 107 Q N 0.230 120.013 119.800 -0.028 0.000 2.369 107 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 107 Q C 0.083 176.058 176.000 -0.043 0.000 0.963 107 Q CA 0.979 56.764 55.803 -0.030 0.000 0.894 107 Q CB 0.146 28.875 28.738 -0.015 0.000 0.965 107 Q HN 0.327 nan 8.270 nan 0.000 0.475 108 D N 0.726 121.095 120.400 -0.052 0.000 2.349 108 D HA 0.083 4.724 4.640 0.000 0.000 0.215 108 D C 0.821 177.061 176.300 -0.100 0.000 1.016 108 D CA 1.044 55.007 54.000 -0.061 0.000 0.870 108 D CB 0.527 41.298 40.800 -0.049 0.000 0.917 108 D HN 0.531 nan 8.370 nan 0.000 0.524 109 G N 1.288 110.006 108.800 -0.137 0.000 2.149 109 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 109 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 109 G C -0.088 174.647 174.900 -0.275 0.000 1.018 109 G CA -0.402 44.566 45.100 -0.220 0.000 0.728 109 G HN 0.180 nan 8.290 nan 0.000 0.508 110 N N -0.408 118.166 118.700 -0.210 0.000 2.321 110 N HA 0.448 5.188 4.740 0.000 0.000 0.299 110 N C 0.020 175.460 175.510 -0.117 0.000 1.048 110 N CA -0.524 52.438 53.050 -0.148 0.000 0.836 110 N CB 0.931 39.389 38.487 -0.049 0.000 1.269 110 N HN 0.295 nan 8.380 nan 0.000 0.486 111 W N 1.410 122.719 121.300 0.015 0.000 2.193 111 W HA 0.092 4.752 4.660 0.000 0.000 0.338 111 W C 1.029 177.597 176.519 0.083 0.000 1.310 111 W CA -0.488 56.878 57.345 0.034 0.000 1.243 111 W CB 0.224 29.689 29.460 0.008 0.000 1.165 111 W HN 0.379 nan 8.180 nan 0.000 0.566 112 F N 4.514 124.634 119.950 0.283 0.000 2.607 112 F HA 0.101 4.628 4.527 0.000 0.000 0.374 112 F C 0.501 176.430 175.800 0.215 0.000 1.104 112 F CA 0.163 58.277 58.000 0.190 0.000 1.296 112 F CB 0.355 39.462 39.000 0.178 0.000 1.085 112 F HN 0.264 nan 8.300 nan 0.000 0.584 113 R N 4.445 124.613 120.500 -0.554 0.000 2.637 113 R HA 0.183 4.524 4.340 0.000 0.000 0.291 113 R C -0.620 175.251 176.300 -0.714 0.000 0.963 113 R CA -1.144 54.740 56.100 -0.360 0.000 0.901 113 R CB 1.159 31.356 30.300 -0.173 0.000 1.160 113 R HN 0.653 nan 8.270 nan 0.000 0.457 114 H N 5.044 123.931 119.070 -0.306 0.000 3.034 114 H HA 0.002 4.558 4.556 0.000 0.000 0.324 114 H C -1.459 173.700 175.328 -0.281 0.000 1.015 114 H CA -0.921 54.947 56.048 -0.301 0.000 1.429 114 H CB 1.275 30.929 29.762 -0.180 0.000 1.429 114 H HN 0.407 nan 8.280 nan 0.000 0.585 115 P HA -0.106 nan 4.420 nan 0.000 0.218 115 P C 0.927 178.222 177.300 -0.008 0.000 1.149 115 P CA 1.511 64.489 63.100 -0.204 0.000 0.817 115 P CB 0.201 31.760 31.700 -0.234 0.000 0.785 116 A N 0.614 123.568 122.820 0.222 0.000 1.903 116 A HA -0.041 4.279 4.320 0.000 0.000 0.213 116 A C 2.345 179.983 177.584 0.089 0.000 1.185 116 A CA 1.845 53.980 52.037 0.163 0.000 0.628 116 A CB -1.041 18.067 19.000 0.179 0.000 0.830 116 A HN 0.363 nan 8.150 nan 0.000 0.446 117 S N -1.983 113.772 115.700 0.092 0.000 2.492 117 S HA 0.073 4.543 4.470 0.000 0.000 0.218 117 S C 0.874 175.489 174.600 0.025 0.000 1.016 117 S CA 0.896 59.097 58.200 0.001 0.000 0.916 117 S CB -0.101 63.048 63.200 -0.085 0.000 0.791 117 S HN 0.600 nan 8.310 nan 0.000 0.513 118 N N 1.066 119.791 118.700 0.042 0.000 2.878 118 N HA -0.212 4.529 4.740 0.000 0.000 0.247 118 N C -0.074 175.459 175.510 0.039 0.000 1.021 118 N CA 0.961 54.017 53.050 0.010 0.000 0.873 118 N CB -1.675 36.810 38.487 -0.003 0.000 1.128 118 N HN 0.745 nan 8.380 nan 0.000 0.571 119 R N 0.197 120.747 120.500 0.082 0.000 2.490 119 R HA 0.258 4.598 4.340 0.000 0.000 0.280 119 R C -0.455 175.951 176.300 0.177 0.000 1.077 119 R CA 0.299 56.471 56.100 0.119 0.000 1.065 119 R CB 0.406 30.786 30.300 0.133 0.000 1.003 119 R HN 0.144 nan 8.270 nan 0.000 0.470 120 T N 4.486 119.135 114.554 0.158 0.000 2.829 120 T HA -0.032 4.318 4.350 0.000 0.000 0.293 120 T C -0.945 173.922 174.700 0.278 0.000 0.970 120 T CA 0.471 62.682 62.100 0.185 0.000 1.168 120 T CB 0.034 68.975 68.868 0.122 0.000 0.911 120 T HN 0.499 nan 8.240 nan 0.000 0.535 121 W N 3.247 124.648 121.300 0.167 0.000 2.656 121 W HA 0.479 5.139 4.660 0.000 0.000 0.327 121 W C -0.619 176.013 176.519 0.188 0.000 1.041 121 W CA -0.535 56.956 57.345 0.242 0.000 1.229 121 W CB 1.384 31.076 29.460 0.388 0.000 1.397 121 W HN 0.470 nan 8.180 nan 0.000 0.479 122 T N 4.949 119.152 114.554 -0.585 0.000 2.855 122 T HA 0.164 4.515 4.350 0.000 0.000 0.281 122 T C -0.608 173.309 174.700 -1.304 0.000 1.007 122 T CA -0.722 60.941 62.100 -0.727 0.000 1.009 122 T CB 1.095 69.723 68.868 -0.399 0.000 0.983 122 T HN 0.299 nan 8.240 nan 0.000 0.455 123 N N 1.742 119.819 118.700 -1.039 0.000 2.439 123 N HA 0.160 4.900 4.740 0.000 0.000 0.243 123 N C -0.676 174.482 175.510 -0.587 0.000 1.088 123 N CA -0.142 52.410 53.050 -0.830 0.000 0.940 123 N CB 0.060 38.332 38.487 -0.360 0.000 1.180 123 N HN 0.610 nan 8.380 nan 0.000 0.505 124 Y N 0.285 120.376 120.300 -0.349 0.000 2.507 124 Y HA 0.033 4.583 4.550 0.000 0.000 0.254 124 Y C 2.181 177.941 175.900 -0.234 0.000 1.171 124 Y CA -0.023 57.922 58.100 -0.258 0.000 1.238 124 Y CB 0.400 38.724 38.460 -0.226 0.000 1.148 124 Y HN 0.493 nan 8.280 nan 0.000 0.525 125 T N -2.822 111.717 114.554 -0.025 0.000 2.881 125 T HA -0.181 4.169 4.350 0.000 0.000 0.270 125 T C 1.583 176.242 174.700 -0.068 0.000 1.068 125 T CA 1.153 63.257 62.100 0.007 0.000 1.131 125 T CB 0.036 68.964 68.868 0.099 0.000 0.871 125 T HN 0.156 nan 8.240 nan 0.000 0.479 126 Q N 0.022 119.754 119.800 -0.113 0.000 2.435 126 Q HA 0.158 4.498 4.340 0.000 0.000 0.207 126 Q C 2.547 178.423 176.000 -0.206 0.000 0.956 126 Q CA 0.401 56.127 55.803 -0.128 0.000 0.917 126 Q CB -0.941 27.734 28.738 -0.105 0.000 0.997 126 Q HN 0.663 nan 8.270 nan 0.000 0.497 127 c N 0.821 119.201 118.600 -0.367 0.000 2.413 127 c HA -0.139 4.432 4.570 0.000 0.000 0.276 127 c C 1.894 175.717 174.090 -0.444 0.000 1.248 127 c CA 1.422 57.361 56.329 -0.650 0.000 1.742 127 c CB -1.468 40.073 42.510 -1.615 0.000 2.017 127 c HN 0.717 nan 8.230 nan 0.000 0.481 128 N N -0.692 117.845 118.700 -0.272 0.000 2.599 128 N HA 0.602 5.343 4.740 0.000 0.000 0.309 128 N C -0.178 175.305 175.510 -0.045 0.000 1.743 128 N CA 0.618 53.627 53.050 -0.069 0.000 0.918 128 N CB -0.353 38.168 38.487 0.057 0.000 1.339 128 N HN 0.474 nan 8.380 nan 0.000 0.493 129 V N 0.000 119.877 119.914 -0.062 0.000 2.409 129 V HA 0.000 4.120 4.120 0.000 0.000 0.244 129 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 129 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556