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 3omz_1_G DATA FIRST_RESID 12 DATA SEQUENCE VIXXXXSSAE ITcDLAXXXX GYIHWYLHQE XXXPQRLLYY DSYTSSVVLE DATA SEQUENCE SGIXXXKYDT YXXXXXNLRM ILRXXIENDS GVYYcATWDQ NYYKKLFGSG DATA SEQUENCE TSLVXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXYYIFW XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXALGES LTRADKLIFG 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.092 176.094 -0.003 0.000 1.182 12 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 12 V CB 0.000 31.822 31.823 -0.003 0.000 1.184 19 S N -0.098 115.575 115.700 -0.045 0.000 2.592 19 S HA 0.781 5.250 4.470 -0.001 0.000 0.275 19 S C -0.660 173.913 174.600 -0.045 0.000 1.169 19 S CA -0.056 58.112 58.200 -0.052 0.000 0.958 19 S CB 1.124 64.292 63.200 -0.053 0.000 1.095 19 S HN 2.025 nan 8.310 nan 0.000 0.471 20 A N 2.027 124.819 122.820 -0.046 0.000 2.318 20 A HA 0.765 5.084 4.320 -0.001 0.000 0.324 20 A C -0.224 177.335 177.584 -0.042 0.000 1.170 20 A CA -0.651 51.364 52.037 -0.037 0.000 0.810 20 A CB 0.886 19.870 19.000 -0.027 0.000 1.198 20 A HN 0.829 nan 8.150 nan 0.000 0.484 21 E N 0.957 121.135 120.200 -0.036 0.000 2.277 21 E HA 0.684 5.033 4.350 -0.001 0.000 0.274 21 E C -0.765 175.817 176.600 -0.029 0.000 1.022 21 E CA -0.357 56.020 56.400 -0.038 0.000 0.853 21 E CB 1.348 31.030 29.700 -0.031 0.000 1.086 21 E HN 1.027 nan 8.360 nan 0.000 0.397 22 I N 1.356 121.901 120.570 -0.041 0.000 2.534 22 I HA 0.633 4.803 4.170 -0.001 0.000 0.286 22 I C 0.257 176.437 176.117 0.104 0.000 1.094 22 I CA -0.040 61.265 61.300 0.008 0.000 1.055 22 I CB 0.685 38.658 38.000 -0.045 0.000 1.225 22 I HN 0.830 nan 8.210 nan 0.000 0.435 23 T N 1.002 115.654 114.554 0.163 0.000 2.867 23 T HA 0.776 5.126 4.350 -0.001 0.000 0.286 23 T C 0.214 175.097 174.700 0.304 0.000 1.022 23 T CA -0.205 62.022 62.100 0.211 0.000 0.933 23 T CB 1.040 69.981 68.868 0.122 0.000 1.280 23 T HN 2.405 nan 8.240 nan 0.000 0.566 24 c N 1.463 120.190 118.600 0.211 0.000 2.871 24 c HA 0.498 5.067 4.570 -0.001 0.000 0.378 24 c C -0.505 173.623 174.090 0.063 0.000 1.052 24 c CA -0.510 55.893 56.329 0.123 0.000 1.250 24 c CB 0.377 42.935 42.510 0.080 0.000 1.689 24 c HN 0.846 nan 8.230 nan 0.000 0.506 25 D N 4.167 124.586 120.400 0.032 0.000 2.342 25 D HA 0.089 4.728 4.640 -0.001 0.000 0.221 25 D C 0.352 176.658 176.300 0.010 0.000 1.101 25 D CA -0.047 53.971 54.000 0.029 0.000 0.837 25 D CB 0.124 40.944 40.800 0.033 0.000 0.938 25 D HN 0.592 nan 8.370 nan 0.000 0.508 26 L N 1.161 122.376 121.223 -0.013 0.000 2.360 26 L HA 0.368 4.707 4.340 -0.001 0.000 0.276 26 L C 0.995 177.856 176.870 -0.014 0.000 1.121 26 L CA -0.052 54.769 54.840 -0.032 0.000 0.845 26 L CB 0.682 42.691 42.059 -0.084 0.000 1.143 26 L HN 0.182 nan 8.230 nan 0.000 0.452 33 Y N 1.679 122.000 120.300 0.035 0.000 2.353 33 Y HA 0.577 5.126 4.550 -0.001 0.000 0.340 33 Y C 0.994 176.923 175.900 0.048 0.000 0.972 33 Y CA -0.596 57.529 58.100 0.041 0.000 1.157 33 Y CB 1.257 39.782 38.460 0.107 0.000 1.157 33 Y HN 0.502 nan 8.280 nan 0.000 0.495 34 I N 3.146 123.770 120.570 0.090 0.000 2.499 34 I HA 0.448 4.618 4.170 -0.001 0.000 0.296 34 I C -0.299 175.789 176.117 -0.047 0.000 0.992 34 I CA -0.743 60.588 61.300 0.051 0.000 1.297 34 I CB 0.587 38.617 38.000 0.051 0.000 1.410 34 I HN 0.717 nan 8.210 nan 0.000 0.507 35 H N 1.881 120.870 119.070 -0.134 0.000 2.710 35 H HA 0.647 5.202 4.556 -0.001 0.000 0.361 35 H C -1.878 173.306 175.328 -0.242 0.000 1.175 35 H CA -0.334 55.686 56.048 -0.047 0.000 1.206 35 H CB 1.893 31.648 29.762 -0.010 0.000 1.750 35 H HN 0.803 nan 8.280 nan 0.000 0.553 36 W N 1.310 122.663 121.300 0.090 0.000 2.968 36 W HA 0.333 4.993 4.660 -0.001 0.000 0.337 36 W C -1.232 175.285 176.519 -0.005 0.000 1.060 36 W CA -0.497 56.889 57.345 0.068 0.000 1.240 36 W CB 0.987 30.414 29.460 -0.055 0.000 1.370 36 W HN 0.457 nan 8.180 nan 0.000 0.459 37 Y N 2.058 122.529 120.300 0.284 0.000 2.567 37 Y HA 0.843 5.392 4.550 -0.001 0.000 0.333 37 Y C 0.451 176.508 175.900 0.261 0.000 1.106 37 Y CA -1.414 56.832 58.100 0.244 0.000 1.157 37 Y CB 1.457 40.080 38.460 0.271 0.000 1.277 37 Y HN 0.243 nan 8.280 nan 0.000 0.490 38 L N -0.135 121.295 121.223 0.345 0.000 2.439 38 L HA 0.797 5.136 4.340 -0.001 0.000 0.270 38 L C -0.726 176.288 176.870 0.241 0.000 0.972 38 L CA -0.891 54.100 54.840 0.251 0.000 0.836 38 L CB -0.232 41.908 42.059 0.136 0.000 1.255 38 L HN 1.008 nan 8.230 nan 0.000 0.404 39 H N 1.401 120.624 119.070 0.254 0.000 2.552 39 H HA 0.837 5.392 4.556 -0.001 0.000 0.311 39 H C -0.260 175.143 175.328 0.126 0.000 1.071 39 H CA -0.036 56.128 56.048 0.193 0.000 1.307 39 H CB 0.877 30.779 29.762 0.235 0.000 1.416 39 H HN 0.954 nan 8.280 nan 0.000 0.464 40 Q N 1.105 120.962 119.800 0.095 0.000 2.378 40 Q HA 0.544 4.883 4.340 -0.001 0.000 0.276 40 Q C 0.580 176.613 176.000 0.055 0.000 1.083 40 Q CA -0.316 55.528 55.803 0.068 0.000 0.856 40 Q CB 1.466 30.240 28.738 0.060 0.000 1.383 40 Q HN 0.964 nan 8.270 nan 0.000 0.458 46 Q N 0.112 120.065 119.800 0.256 0.000 2.565 46 Q HA 0.687 5.026 4.340 -0.001 0.000 0.294 46 Q C -1.182 174.856 176.000 0.064 0.000 1.005 46 Q CA -1.241 54.685 55.803 0.204 0.000 0.771 46 Q CB 2.523 31.314 28.738 0.088 0.000 1.486 46 Q HN 0.369 nan 8.270 nan 0.000 0.422 47 R N 0.696 121.039 120.500 -0.263 0.000 2.428 47 R HA 0.293 4.632 4.340 -0.001 0.000 0.294 47 R C -0.053 176.091 176.300 -0.260 0.000 1.000 47 R CA -0.364 55.355 56.100 -0.634 0.000 0.960 47 R CB 0.784 30.537 30.300 -0.913 0.000 1.076 47 R HN 0.697 nan 8.270 nan 0.000 0.475 48 L N 4.059 125.142 121.223 -0.232 0.000 2.221 48 L HA 0.309 4.648 4.340 -0.001 0.000 0.202 48 L C 0.825 177.578 176.870 -0.196 0.000 1.074 48 L CA 1.249 55.935 54.840 -0.256 0.000 0.795 48 L CB -0.698 41.064 42.059 -0.496 0.000 0.960 48 L HN 0.600 nan 8.230 nan 0.000 0.458 49 L N -2.063 119.090 121.223 -0.117 0.000 2.933 49 L HA 0.666 5.006 4.340 -0.001 0.000 0.271 49 L C -1.608 175.309 176.870 0.079 0.000 1.071 49 L CA -1.023 53.778 54.840 -0.064 0.000 0.938 49 L CB 1.295 43.272 42.059 -0.138 0.000 1.534 49 L HN 0.214 nan 8.230 nan 0.000 0.396 50 Y N -0.977 119.283 120.300 -0.066 0.000 2.504 50 Y HA 0.807 5.356 4.550 -0.001 0.000 0.344 50 Y C -1.138 174.708 175.900 -0.090 0.000 1.023 50 Y CA -1.813 56.188 58.100 -0.164 0.000 1.020 50 Y CB 1.438 39.623 38.460 -0.459 0.000 1.282 50 Y HN 1.035 nan 8.280 nan 0.000 0.454 51 Y N 1.405 121.621 120.300 -0.139 0.000 2.364 51 Y HA 0.613 5.163 4.550 -0.001 0.000 0.340 51 Y C -0.725 175.009 175.900 -0.276 0.000 0.975 51 Y CA -0.411 57.570 58.100 -0.199 0.000 1.089 51 Y CB 1.484 39.933 38.460 -0.018 0.000 1.192 51 Y HN 1.037 nan 8.280 nan 0.000 0.454 52 D N 3.755 123.767 120.400 -0.646 0.000 2.412 52 D HA 0.420 5.060 4.640 -0.001 0.000 0.224 52 D C 1.069 176.871 176.300 -0.830 0.000 1.093 52 D CA 0.280 53.826 54.000 -0.757 0.000 0.850 52 D CB 1.121 41.499 40.800 -0.704 0.000 1.046 52 D HN 1.015 nan 8.370 nan 0.000 0.507 53 S N 0.133 115.287 115.700 -0.910 0.000 2.368 53 S HA -0.096 4.374 4.470 -0.001 0.000 0.226 53 S C 2.449 176.887 174.600 -0.270 0.000 1.044 53 S CA 3.162 60.981 58.200 -0.635 0.000 1.062 53 S CB -1.478 61.539 63.200 -0.305 0.000 0.931 53 S HN 1.687 nan 8.310 nan 0.000 0.440 54 Y N -0.327 119.875 120.300 -0.163 0.000 1.929 54 Y HA -0.177 4.373 4.550 -0.001 0.000 0.247 54 Y C 3.093 178.963 175.900 -0.050 0.000 1.176 54 Y CA 2.988 61.055 58.100 -0.054 0.000 1.075 54 Y CB -1.676 36.795 38.460 0.018 0.000 0.907 54 Y HN 0.707 nan 8.280 nan 0.000 0.499 55 T N -1.420 113.094 114.554 -0.066 0.000 3.107 55 T HA 0.461 4.811 4.350 -0.001 0.000 0.249 55 T C 1.606 176.289 174.700 -0.028 0.000 1.096 55 T CA 1.577 63.658 62.100 -0.033 0.000 1.012 55 T CB -1.218 67.637 68.868 -0.022 0.000 0.977 55 T HN 2.335 nan 8.240 nan 0.000 0.527 56 S N -0.812 114.863 115.700 -0.043 0.000 3.445 56 S HA 0.142 4.612 4.470 -0.001 0.000 0.319 56 S C 0.805 175.461 174.600 0.092 0.000 1.209 56 S CA 1.287 59.537 58.200 0.083 0.000 0.934 56 S CB -2.492 60.760 63.200 0.087 0.000 0.999 56 S HN 1.840 nan 8.310 nan 0.000 0.582 57 S N -0.323 115.363 115.700 -0.023 0.000 2.601 57 S HA 0.804 5.274 4.470 -0.001 0.000 0.271 57 S C 0.182 174.747 174.600 -0.057 0.000 1.305 57 S CA 0.146 58.310 58.200 -0.059 0.000 1.022 57 S CB 1.085 64.220 63.200 -0.107 0.000 0.940 57 S HN 1.431 nan 8.310 nan 0.000 0.525 58 V N 2.354 122.194 119.914 -0.122 0.000 2.760 58 V HA 0.576 4.695 4.120 -0.001 0.000 0.309 58 V C -0.823 175.089 176.094 -0.302 0.000 1.077 58 V CA -0.622 61.557 62.300 -0.202 0.000 0.910 58 V CB 1.826 33.551 31.823 -0.162 0.000 1.008 58 V HN 0.646 nan 8.190 nan 0.000 0.424 59 V N 5.673 125.273 119.914 -0.524 0.000 2.340 59 V HA 0.413 4.533 4.120 -0.001 0.000 0.277 59 V C 0.007 175.902 176.094 -0.330 0.000 1.017 59 V CA -0.315 61.691 62.300 -0.491 0.000 0.820 59 V CB 1.233 32.563 31.823 -0.822 0.000 1.028 59 V HN 0.663 nan 8.190 nan 0.000 0.436 60 L N 3.034 124.160 121.223 -0.162 0.000 2.472 60 L HA 0.355 4.695 4.340 -0.001 0.000 0.260 60 L C 0.971 177.824 176.870 -0.028 0.000 1.209 60 L CA -0.048 54.743 54.840 -0.082 0.000 0.817 60 L CB 0.560 42.596 42.059 -0.037 0.000 1.106 60 L HN 0.549 nan 8.230 nan 0.000 0.479 61 E N 0.343 120.536 120.200 -0.010 0.000 2.312 61 E HA 0.280 4.629 4.350 -0.001 0.000 0.259 61 E C -0.083 176.529 176.600 0.019 0.000 1.122 61 E CA -0.355 56.054 56.400 0.016 0.000 0.922 61 E CB 0.899 30.602 29.700 0.005 0.000 1.109 61 E HN 0.732 nan 8.360 nan 0.000 0.442 62 S N -0.161 115.554 115.700 0.025 0.000 2.544 62 S HA 0.330 4.799 4.470 -0.001 0.000 0.290 62 S C 1.056 175.671 174.600 0.025 0.000 1.276 62 S CA 0.570 58.784 58.200 0.024 0.000 1.075 62 S CB -0.085 63.130 63.200 0.025 0.000 0.849 62 S HN 0.644 nan 8.310 nan 0.000 0.494 63 G N 0.340 109.155 108.800 0.025 0.000 2.313 63 G HA2 0.096 4.056 3.960 -0.001 0.000 0.215 63 G HA3 0.096 4.056 3.960 -0.001 0.000 0.215 63 G C 0.890 175.813 174.900 0.039 0.000 1.023 63 G CA 0.193 45.310 45.100 0.029 0.000 0.626 63 G HN 2.058 nan 8.290 nan 0.000 0.503 69 Y N 3.020 123.229 120.300 -0.150 0.000 2.919 69 Y HA 0.402 4.952 4.550 -0.001 0.000 0.341 69 Y C -1.117 174.623 175.900 -0.267 0.000 1.045 69 Y CA -1.392 56.580 58.100 -0.213 0.000 1.218 69 Y CB 0.704 39.020 38.460 -0.240 0.000 1.137 69 Y HN -0.034 nan 8.280 nan 0.000 0.577 70 D N 1.726 122.053 120.400 -0.122 0.000 2.343 70 D HA 0.164 4.804 4.640 -0.001 0.000 0.255 70 D C 0.427 176.499 176.300 -0.381 0.000 1.187 70 D CA 0.166 54.026 54.000 -0.234 0.000 0.875 70 D CB 0.987 41.790 40.800 0.005 0.000 1.136 70 D HN 0.438 nan 8.370 nan 0.000 0.469 71 T N -0.036 114.070 114.554 -0.747 0.000 2.829 71 T HA 0.704 5.053 4.350 -0.001 0.000 0.280 71 T C -0.757 173.339 174.700 -1.007 0.000 0.999 71 T CA -0.599 61.047 62.100 -0.757 0.000 0.983 71 T CB 0.898 69.255 68.868 -0.851 0.000 0.968 71 T HN 0.237 nan 8.240 nan 0.000 0.446 79 L N 1.568 122.909 121.223 0.196 0.000 2.700 79 L HA 0.637 4.976 4.340 -0.001 0.000 0.272 79 L C 0.922 177.974 176.870 0.304 0.000 1.176 79 L CA 1.068 56.082 54.840 0.289 0.000 0.961 79 L CB -1.980 40.255 42.059 0.293 0.000 1.249 79 L HN 0.480 nan 8.230 nan 0.000 0.487 80 R N 3.804 124.456 120.500 0.253 0.000 2.808 80 R HA 0.954 5.294 4.340 -0.001 0.000 0.272 80 R C -0.514 175.794 176.300 0.014 0.000 0.995 80 R CA 0.002 56.199 56.100 0.160 0.000 0.917 80 R CB 1.627 31.991 30.300 0.108 0.000 1.217 80 R HN 1.499 nan 8.270 nan 0.000 0.471 81 M N 2.826 122.328 119.600 -0.165 0.000 2.098 81 M HA 0.598 5.077 4.480 -0.001 0.000 0.265 81 M C -0.885 175.302 176.300 -0.188 0.000 0.940 81 M CA -0.578 54.519 55.300 -0.338 0.000 1.007 81 M CB 1.073 33.110 32.600 -0.938 0.000 1.823 81 M HN 1.006 nan 8.290 nan 0.000 0.453 82 I N 3.757 124.304 120.570 -0.037 0.000 2.494 82 I HA 0.577 4.747 4.170 -0.001 0.000 0.289 82 I C 0.151 176.230 176.117 -0.062 0.000 1.106 82 I CA -0.199 61.084 61.300 -0.029 0.000 1.369 82 I CB 0.102 38.118 38.000 0.027 0.000 1.410 82 I HN 0.730 nan 8.210 nan 0.000 0.523 83 L N 5.676 126.857 121.223 -0.070 0.000 2.385 83 L HA 0.825 5.165 4.340 -0.001 0.000 0.285 83 L C 0.891 177.678 176.870 -0.139 0.000 1.125 83 L CA -0.045 54.737 54.840 -0.096 0.000 0.890 83 L CB -1.260 40.787 42.059 -0.020 0.000 1.251 83 L HN 1.492 nan 8.230 nan 0.000 0.445 88 E N -0.131 120.065 120.200 -0.007 0.000 2.460 88 E HA 0.077 4.427 4.350 -0.001 0.000 0.200 88 E C 1.402 178.008 176.600 0.009 0.000 1.011 88 E CA 1.036 57.436 56.400 0.001 0.000 0.912 88 E CB -0.089 29.611 29.700 0.000 0.000 0.953 88 E HN 1.178 nan 8.360 nan 0.000 0.494 89 N N 1.169 119.875 118.700 0.010 0.000 2.494 89 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 89 N C 0.949 176.479 175.510 0.033 0.000 1.076 89 N CA 1.032 54.094 53.050 0.021 0.000 0.908 89 N CB 0.132 38.632 38.487 0.021 0.000 0.967 89 N HN 0.269 nan 8.380 nan 0.000 0.449 90 D N -0.234 120.183 120.400 0.028 0.000 2.348 90 D HA -0.009 4.631 4.640 -0.001 0.000 0.216 90 D C 0.468 176.794 176.300 0.045 0.000 0.970 90 D CA 0.476 54.503 54.000 0.045 0.000 0.889 90 D CB -0.462 40.352 40.800 0.024 0.000 0.912 90 D HN 0.437 nan 8.370 nan 0.000 0.524 91 S N -0.061 115.658 115.700 0.032 0.000 2.549 91 S HA 0.510 4.979 4.470 -0.001 0.000 0.283 91 S C 0.846 175.469 174.600 0.037 0.000 1.320 91 S CA 0.581 58.797 58.200 0.028 0.000 1.058 91 S CB 0.694 63.906 63.200 0.020 0.000 0.882 91 S HN 0.262 nan 8.310 nan 0.000 0.498 92 G N -1.381 107.439 108.800 0.033 0.000 2.359 92 G HA2 0.572 4.532 3.960 -0.001 0.000 0.293 92 G HA3 0.572 4.532 3.960 -0.001 0.000 0.293 92 G C -0.878 174.037 174.900 0.023 0.000 1.300 92 G CA -0.067 45.057 45.100 0.041 0.000 0.888 92 G HN 1.863 nan 8.290 nan 0.000 0.541 93 V N -0.667 119.262 119.914 0.025 0.000 2.385 93 V HA 0.709 4.828 4.120 -0.001 0.000 0.269 93 V C 0.718 176.753 176.094 -0.099 0.000 1.043 93 V CA -0.004 62.253 62.300 -0.072 0.000 0.906 93 V CB -0.199 31.588 31.823 -0.059 0.000 0.995 93 V HN 2.148 nan 8.190 nan 0.000 0.467 94 Y N 4.029 124.249 120.300 -0.134 0.000 2.299 94 Y HA 0.741 5.290 4.550 -0.001 0.000 0.326 94 Y C -0.900 174.931 175.900 -0.113 0.000 1.164 94 Y CA -1.012 57.104 58.100 0.026 0.000 1.234 94 Y CB 0.888 39.426 38.460 0.131 0.000 1.219 94 Y HN 0.759 nan 8.280 nan 0.000 0.497 95 Y N 2.230 122.728 120.300 0.330 0.000 2.332 95 Y HA 0.467 5.016 4.550 -0.001 0.000 0.325 95 Y C 0.318 176.189 175.900 -0.048 0.000 1.054 95 Y CA -1.564 56.647 58.100 0.186 0.000 1.119 95 Y CB 1.305 39.921 38.460 0.260 0.000 1.168 95 Y HN 1.189 nan 8.280 nan 0.000 0.439 96 c N 1.442 119.800 118.600 -0.403 0.000 2.539 96 c HA 0.974 5.544 4.570 -0.001 0.000 0.392 96 c C 0.309 174.021 174.090 -0.630 0.000 1.269 96 c CA -0.329 55.370 56.329 -1.049 0.000 2.250 96 c CB -0.285 41.321 42.510 -1.507 0.000 2.584 96 c HN 1.007 nan 8.230 nan 0.000 0.589 97 A N 2.231 124.658 122.820 -0.656 0.000 2.574 97 A HA 1.003 5.323 4.320 -0.001 0.000 0.297 97 A C -0.327 176.962 177.584 -0.491 0.000 1.062 97 A CA 0.413 51.948 52.037 -0.836 0.000 0.686 97 A CB 1.165 19.161 19.000 -1.674 0.000 1.285 97 A HN 2.075 nan 8.150 nan 0.000 0.403 98 T N -0.294 113.961 114.554 -0.497 0.000 2.900 98 T HA 0.589 4.939 4.350 -0.001 0.000 0.303 98 T C -0.821 173.641 174.700 -0.397 0.000 1.142 98 T CA -0.521 61.415 62.100 -0.273 0.000 1.007 98 T CB 0.620 69.423 68.868 -0.109 0.000 1.156 98 T HN 0.702 nan 8.240 nan 0.000 0.490 99 W N 1.320 122.478 121.300 -0.238 0.000 2.202 99 W HA 0.466 5.125 4.660 -0.001 0.000 0.332 99 W C 1.084 177.404 176.519 -0.330 0.000 1.263 99 W CA 0.807 57.967 57.345 -0.309 0.000 1.223 99 W CB 0.261 29.505 29.460 -0.360 0.000 1.128 99 W HN 1.057 nan 8.180 nan 0.000 0.573 100 D N 1.005 121.418 120.400 0.020 0.000 2.341 100 D HA 0.256 4.896 4.640 -0.001 0.000 0.235 100 D C 1.354 177.579 176.300 -0.125 0.000 1.265 100 D CA 0.725 54.714 54.000 -0.019 0.000 0.888 100 D CB 0.157 41.014 40.800 0.095 0.000 1.192 100 D HN 0.683 nan 8.370 nan 0.000 0.462 101 Q N -1.375 118.392 119.800 -0.056 0.000 2.020 101 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 101 Q C 2.271 178.248 176.000 -0.038 0.000 0.982 101 Q CA 2.403 58.170 55.803 -0.060 0.000 0.838 101 Q CB -1.535 27.199 28.738 -0.007 0.000 0.899 101 Q HN 1.411 nan 8.270 nan 0.000 0.423 102 N N -1.336 117.390 118.700 0.044 0.000 2.375 102 N HA 0.296 5.035 4.740 -0.001 0.000 0.220 102 N C 0.248 175.880 175.510 0.203 0.000 1.170 102 N CA 0.024 53.141 53.050 0.112 0.000 0.833 102 N CB -0.693 37.857 38.487 0.105 0.000 1.069 102 N HN 0.562 nan 8.380 nan 0.000 0.479 103 Y N -1.989 118.361 120.300 0.083 0.000 3.305 103 Y HA -0.340 4.210 4.550 -0.001 0.000 0.214 103 Y C 1.182 177.156 175.900 0.122 0.000 1.185 103 Y CA 1.155 59.282 58.100 0.044 0.000 1.326 103 Y CB -2.208 36.182 38.460 -0.116 0.000 1.367 103 Y HN 0.759 nan 8.280 nan 0.000 0.588 104 Y N -0.287 120.131 120.300 0.197 0.000 2.266 104 Y HA 0.342 4.891 4.550 -0.001 0.000 0.294 104 Y C 1.208 177.343 175.900 0.391 0.000 1.127 104 Y CA 1.493 59.722 58.100 0.215 0.000 1.140 104 Y CB -0.072 38.482 38.460 0.157 0.000 1.071 104 Y HN 0.036 nan 8.280 nan 0.000 0.525 105 K N 0.579 120.997 120.400 0.030 0.000 2.395 105 K HA 0.858 5.178 4.320 -0.001 0.000 0.245 105 K C -0.934 175.687 176.600 0.035 0.000 1.017 105 K CA -0.447 55.836 56.287 -0.007 0.000 0.852 105 K CB 0.207 32.604 32.500 -0.172 0.000 1.311 105 K HN 0.352 nan 8.250 nan 0.000 0.452 106 K N 0.582 120.784 120.400 -0.330 0.000 2.240 106 K HA 0.780 5.100 4.320 -0.001 0.000 0.271 106 K C 0.296 176.712 176.600 -0.307 0.000 1.018 106 K CA 0.013 55.926 56.287 -0.622 0.000 0.874 106 K CB 0.080 31.706 32.500 -1.456 0.000 1.098 106 K HN 1.833 nan 8.250 nan 0.000 0.458 107 L N 1.880 122.953 121.223 -0.250 0.000 2.452 107 L HA 0.922 5.262 4.340 -0.001 0.000 0.267 107 L C -0.002 176.747 176.870 -0.201 0.000 1.188 107 L CA -0.365 54.402 54.840 -0.123 0.000 0.821 107 L CB -0.351 41.647 42.059 -0.102 0.000 1.102 107 L HN 0.787 nan 8.230 nan 0.000 0.470 108 F N 0.510 120.313 119.950 -0.246 0.000 2.579 108 F HA 0.755 5.282 4.527 -0.001 0.000 0.324 108 F C 1.035 176.767 175.800 -0.114 0.000 1.058 108 F CA -0.241 57.617 58.000 -0.237 0.000 0.944 108 F CB 1.993 40.796 39.000 -0.329 0.000 1.245 108 F HN 0.819 nan 8.300 nan 0.000 0.477 109 G N -0.415 108.445 108.800 0.100 0.000 2.553 109 G HA2 0.391 4.350 3.960 -0.001 0.000 0.278 109 G HA3 0.391 4.350 3.960 -0.001 0.000 0.278 109 G C 0.618 175.641 174.900 0.205 0.000 1.349 109 G CA 0.146 45.303 45.100 0.095 0.000 1.037 109 G HN 0.896 nan 8.290 nan 0.000 0.508 110 S N -1.648 114.133 115.700 0.136 0.000 2.575 110 S HA 0.504 4.973 4.470 -0.001 0.000 0.215 110 S C 1.293 175.952 174.600 0.098 0.000 0.966 110 S CA 1.019 59.297 58.200 0.129 0.000 0.911 110 S CB -0.537 62.706 63.200 0.071 0.000 0.780 110 S HN 2.344 nan 8.310 nan 0.000 0.514 111 G N -1.381 107.431 108.800 0.020 0.000 2.819 111 G HA2 0.446 4.406 3.960 -0.001 0.000 0.682 111 G HA3 0.446 4.406 3.960 -0.001 0.000 0.682 111 G C -0.188 174.621 174.900 -0.152 0.000 1.481 111 G CA -0.112 44.791 45.100 -0.329 0.000 0.904 111 G HN 1.576 nan 8.290 nan 0.000 0.563 112 T N -0.912 113.540 114.554 -0.171 0.000 3.578 112 T HA 0.950 5.300 4.350 -0.001 0.000 0.329 112 T C 0.399 175.061 174.700 -0.063 0.000 0.913 112 T CA 1.037 63.099 62.100 -0.063 0.000 1.029 112 T CB 0.142 69.014 68.868 0.006 0.000 1.045 112 T HN 2.464 nan 8.240 nan 0.000 0.460 113 S N 0.603 116.272 115.700 -0.052 0.000 2.579 113 S HA 0.920 5.389 4.470 -0.001 0.000 0.275 113 S C 0.530 175.123 174.600 -0.012 0.000 1.345 113 S CA 0.467 58.648 58.200 -0.032 0.000 1.031 113 S CB -0.003 63.186 63.200 -0.017 0.000 0.892 113 S HN 2.181 nan 8.310 nan 0.000 0.529 114 L N -0.058 121.163 121.223 -0.003 0.000 2.393 114 L HA 1.088 5.428 4.340 -0.001 0.000 0.260 114 L C -0.172 176.702 176.870 0.006 0.000 1.002 114 L CA -0.278 54.563 54.840 0.002 0.000 0.818 114 L CB 0.371 42.435 42.059 0.008 0.000 1.369 114 L HN 2.075 nan 8.230 nan 0.000 0.412 168 Y N 0.574 121.080 120.300 0.344 0.000 2.534 168 Y HA 0.764 5.314 4.550 -0.001 0.000 0.345 168 Y C 0.002 176.001 175.900 0.164 0.000 1.031 168 Y CA -0.502 57.687 58.100 0.148 0.000 1.022 168 Y CB 2.294 40.813 38.460 0.097 0.000 1.292 168 Y HN 0.919 nan 8.280 nan 0.000 0.459 169 I N 1.875 122.478 120.570 0.055 0.000 2.797 169 I HA 0.900 5.070 4.170 -0.001 0.000 0.307 169 I C -1.401 174.553 176.117 -0.271 0.000 1.033 169 I CA -1.262 60.077 61.300 0.066 0.000 1.071 169 I CB 1.247 39.325 38.000 0.129 0.000 1.255 169 I HN 0.596 nan 8.210 nan 0.000 0.445 170 F N 0.816 120.815 119.950 0.081 0.000 2.726 170 F HA 0.870 5.396 4.527 -0.001 0.000 0.324 170 F C -0.858 174.925 175.800 -0.028 0.000 1.140 170 F CA -0.529 57.525 58.000 0.090 0.000 0.964 170 F CB 1.658 40.657 39.000 -0.002 0.000 1.399 170 F HN 0.697 nan 8.300 nan 0.000 0.491 228 L N -0.269 121.008 121.223 0.089 0.000 2.439 228 L HA 0.914 5.253 4.340 -0.001 0.000 0.261 228 L C 0.733 177.767 176.870 0.273 0.000 1.153 228 L CA 0.070 55.015 54.840 0.175 0.000 0.808 228 L CB 0.916 42.993 42.059 0.029 0.000 1.126 228 L HN 2.179 nan 8.230 nan 0.000 0.460 229 G N -0.415 108.615 108.800 0.384 0.000 2.711 229 G HA2 0.634 4.594 3.960 -0.001 0.000 0.288 229 G HA3 0.634 4.594 3.960 -0.001 0.000 0.288 229 G C 0.146 175.261 174.900 0.358 0.000 1.451 229 G CA 1.089 46.419 45.100 0.383 0.000 1.186 229 G HN 1.398 nan 8.290 nan 0.000 0.560 230 E N 0.994 121.336 120.200 0.237 0.000 2.007 230 E HA 0.186 4.535 4.350 -0.001 0.000 0.194 230 E C 1.255 177.975 176.600 0.201 0.000 0.999 230 E CA 1.701 58.234 56.400 0.223 0.000 0.811 230 E CB -0.183 29.596 29.700 0.133 0.000 0.762 230 E HN 0.693 nan 8.360 nan 0.000 0.450 231 S N -2.656 113.087 115.700 0.072 0.000 2.568 231 S HA 0.609 5.079 4.470 -0.001 0.000 0.293 231 S C -0.193 174.254 174.600 -0.255 0.000 1.089 231 S CA 0.033 58.207 58.200 -0.044 0.000 0.945 231 S CB 1.452 64.606 63.200 -0.077 0.000 1.077 231 S HN 1.181 nan 8.310 nan 0.000 0.485 232 L N 3.002 123.978 121.223 -0.410 0.000 2.395 232 L HA 0.699 5.039 4.340 -0.001 0.000 0.268 232 L C 0.544 176.899 176.870 -0.860 0.000 1.223 232 L CA 0.137 54.566 54.840 -0.684 0.000 1.093 232 L CB -1.159 40.534 42.059 -0.609 0.000 1.349 232 L HN 0.775 nan 8.230 nan 0.000 0.427 233 T N -1.616 112.408 114.554 -0.884 0.000 2.923 233 T HA 0.572 4.921 4.350 -0.001 0.000 0.311 233 T C 1.240 175.671 174.700 -0.449 0.000 1.183 233 T CA 0.629 62.277 62.100 -0.753 0.000 1.020 233 T CB 1.319 69.916 68.868 -0.452 0.000 1.165 233 T HN 1.366 nan 8.240 nan 0.000 0.482 234 R N 1.323 121.747 120.500 -0.125 0.000 2.174 234 R HA -0.018 4.321 4.340 -0.001 0.000 0.253 234 R C 2.482 178.869 176.300 0.145 0.000 1.165 234 R CA 2.917 59.068 56.100 0.084 0.000 0.984 234 R CB -1.871 28.248 30.300 -0.301 0.000 0.873 234 R HN 1.268 nan 8.270 nan 0.000 0.456 235 A N 0.560 123.341 122.820 -0.065 0.000 2.123 235 A HA 0.162 4.482 4.320 -0.001 0.000 0.214 235 A C 0.465 178.061 177.584 0.020 0.000 1.152 235 A CA 0.361 52.320 52.037 -0.129 0.000 0.728 235 A CB -0.076 18.843 19.000 -0.134 0.000 0.814 235 A HN 0.593 nan 8.150 nan 0.000 0.464 236 D N 1.063 121.554 120.400 0.153 0.000 2.383 236 D HA 0.463 5.102 4.640 -0.001 0.000 0.252 236 D C 0.767 177.284 176.300 0.361 0.000 1.166 236 D CA 0.699 54.824 54.000 0.209 0.000 0.879 236 D CB 0.821 41.672 40.800 0.085 0.000 1.164 236 D HN 0.442 nan 8.370 nan 0.000 0.462 237 K N 1.073 121.613 120.400 0.233 0.000 2.187 237 K HA 0.606 4.926 4.320 -0.001 0.000 0.247 237 K C -0.107 176.632 176.600 0.231 0.000 1.019 237 K CA -0.351 56.062 56.287 0.212 0.000 0.893 237 K CB 0.319 32.909 32.500 0.150 0.000 1.025 237 K HN 0.559 nan 8.250 nan 0.000 0.500 238 L N -3.215 118.129 121.223 0.201 0.000 2.409 238 L HA 0.889 5.229 4.340 -0.001 0.000 0.272 238 L C 0.139 177.086 176.870 0.129 0.000 0.980 238 L CA -0.724 54.185 54.840 0.116 0.000 0.826 238 L CB -0.038 41.959 42.059 -0.104 0.000 1.268 238 L HN 1.267 nan 8.230 nan 0.000 0.407 239 I N 1.339 121.964 120.570 0.092 0.000 2.287 239 I HA 0.858 5.028 4.170 -0.001 0.000 0.290 239 I C 0.617 176.738 176.117 0.006 0.000 1.069 239 I CA -0.200 61.138 61.300 0.064 0.000 1.237 239 I CB 0.130 38.158 38.000 0.047 0.000 1.418 239 I HN 1.491 nan 8.210 nan 0.000 0.481 240 F N 3.425 123.373 119.950 -0.004 0.000 2.380 240 F HA 0.917 5.443 4.527 -0.001 0.000 0.319 240 F C 0.924 176.688 175.800 -0.061 0.000 1.113 240 F CA -0.771 57.183 58.000 -0.077 0.000 1.056 240 F CB 0.512 39.447 39.000 -0.108 0.000 1.289 240 F HN 1.015 nan 8.300 nan 0.000 0.515 241 G N 0.000 108.742 108.800 -0.097 0.000 5.446 241 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 241 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 241 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925