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 1yn5_1_A DATA FIRST_RESID 42 DATA SEQUENCE AKEMQNVPYT IAVDGIMAFN QSYLNLPKDS QLSYLDLGNK VKALLYDERG DATA SEQUENCE VTPEKIRNAK SAVYTITWKD GSKKEVDLKK DSYTANLFDS NSIKQIDINV DATA SEQUENCE KTK 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 42 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.582 177.584 -0.003 0.000 1.274 42 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 42 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 43 K N 1.471 121.871 120.400 -0.001 0.000 2.044 43 K HA 0.109 4.443 4.320 0.023 0.000 0.204 43 K C 0.821 177.423 176.600 0.004 0.000 1.049 43 K CA 1.117 57.404 56.287 0.001 0.000 0.945 43 K CB -0.258 32.242 32.500 0.000 0.000 0.724 43 K HN 0.570 nan 8.250 nan 0.000 0.440 44 E N 0.701 120.904 120.200 0.005 0.000 2.529 44 E HA -0.114 4.250 4.350 0.023 0.000 0.259 44 E C -0.494 176.113 176.600 0.012 0.000 0.966 44 E CA -0.054 56.350 56.400 0.007 0.000 0.937 44 E CB 0.329 30.033 29.700 0.007 0.000 0.923 44 E HN 0.028 nan 8.360 nan 0.000 0.468 45 M N 3.270 122.878 119.600 0.012 0.000 2.283 45 M HA 0.189 4.682 4.480 0.023 0.000 0.314 45 M C -0.668 175.645 176.300 0.022 0.000 1.153 45 M CA 0.100 55.411 55.300 0.019 0.000 1.084 45 M CB 1.434 34.045 32.600 0.018 0.000 1.468 45 M HN 0.438 nan 8.290 nan 0.000 0.474 46 Q N 1.060 120.882 119.800 0.036 0.000 2.389 46 Q HA 0.483 4.836 4.340 0.023 0.000 0.277 46 Q C -1.653 174.384 176.000 0.063 0.000 1.082 46 Q CA -0.542 55.286 55.803 0.042 0.000 0.810 46 Q CB 1.566 30.336 28.738 0.053 0.000 1.374 46 Q HN 0.629 nan 8.270 nan 0.000 0.422 47 N N 1.537 120.276 118.700 0.064 0.000 2.408 47 N HA 0.277 5.030 4.740 0.023 0.000 0.257 47 N C -1.258 174.391 175.510 0.232 0.000 1.064 47 N CA -0.020 53.114 53.050 0.140 0.000 0.952 47 N CB 1.316 39.811 38.487 0.013 0.000 1.093 47 N HN 0.268 nan 8.380 nan 0.000 0.490 48 V N 5.441 125.490 119.914 0.225 0.000 2.334 48 V HA 0.325 4.458 4.120 0.023 0.000 0.281 48 V C -1.899 174.251 176.094 0.094 0.000 1.016 48 V CA -1.635 60.750 62.300 0.142 0.000 0.832 48 V CB 1.720 33.592 31.823 0.082 0.000 0.999 48 V HN 0.517 nan 8.190 nan 0.000 0.439 49 P HA 0.324 nan 4.420 nan 0.000 0.274 49 P C -1.560 175.608 177.300 -0.220 0.000 1.231 49 P CA -0.011 62.813 63.100 -0.460 0.000 0.790 49 P CB 1.014 32.389 31.700 -0.541 0.000 0.951 50 Y N -1.776 118.354 120.300 -0.283 0.000 2.597 50 Y HA 0.749 5.322 4.550 0.038 0.000 0.340 50 Y C -0.980 174.820 175.900 -0.166 0.000 1.097 50 Y CA -1.128 56.860 58.100 -0.186 0.000 1.037 50 Y CB 0.899 39.267 38.460 -0.152 0.000 1.305 50 Y HN 0.516 nan 8.280 nan 0.000 0.463 51 T N 0.426 115.044 114.554 0.107 0.000 2.906 51 T HA 0.811 5.174 4.350 0.023 0.000 0.295 51 T C -1.130 173.663 174.700 0.155 0.000 1.061 51 T CA -0.689 61.437 62.100 0.044 0.000 1.000 51 T CB 1.726 70.575 68.868 -0.032 0.000 1.103 51 T HN 0.771 nan 8.240 nan 0.000 0.486 52 I N 1.610 122.254 120.570 0.123 0.000 2.447 52 I HA 0.626 4.810 4.170 0.023 0.000 0.287 52 I C -0.321 175.827 176.117 0.052 0.000 1.023 52 I CA -1.186 60.172 61.300 0.097 0.000 1.083 52 I CB 1.823 39.891 38.000 0.112 0.000 1.245 52 I HN 0.982 nan 8.210 nan 0.000 0.434 53 A N 6.652 129.495 122.820 0.038 0.000 2.332 53 A HA 0.764 5.097 4.320 0.023 0.000 0.300 53 A C -0.981 176.617 177.584 0.023 0.000 1.153 53 A CA -0.469 51.584 52.037 0.025 0.000 0.764 53 A CB 1.277 20.287 19.000 0.017 0.000 1.174 53 A HN 0.413 nan 8.150 nan 0.000 0.467 54 V N 3.141 123.067 119.914 0.020 0.000 2.350 54 V HA 0.343 4.477 4.120 0.023 0.000 0.285 54 V C -0.354 175.748 176.094 0.013 0.000 1.014 54 V CA -0.468 61.842 62.300 0.017 0.000 0.831 54 V CB 0.982 32.814 31.823 0.015 0.000 1.000 54 V HN 0.982 nan 8.190 nan 0.000 0.433 55 D N 4.510 124.916 120.400 0.011 0.000 2.708 55 D HA -0.214 4.440 4.640 0.023 0.000 0.236 55 D C 1.351 177.656 176.300 0.009 0.000 1.146 55 D CA 1.643 55.648 54.000 0.009 0.000 0.662 55 D CB -0.976 39.828 40.800 0.008 0.000 1.059 55 D HN 1.350 nan 8.370 nan 0.000 0.428 56 G N -1.531 107.274 108.800 0.009 0.000 2.320 56 G HA2 -0.274 3.700 3.960 0.023 0.000 0.242 56 G HA3 -0.274 3.700 3.960 0.023 0.000 0.242 56 G C 0.826 175.733 174.900 0.011 0.000 1.033 56 G CA 0.620 45.725 45.100 0.008 0.000 0.620 56 G HN 1.278 nan 8.290 nan 0.000 0.517 57 I N 1.976 122.555 120.570 0.014 0.000 2.556 57 I HA 0.752 4.936 4.170 0.023 0.000 0.284 57 I C 0.829 176.960 176.117 0.023 0.000 1.114 57 I CA 0.285 61.597 61.300 0.020 0.000 1.418 57 I CB 0.115 38.126 38.000 0.019 0.000 1.394 57 I HN 0.368 nan 8.210 nan 0.000 0.552 58 M N 5.090 124.707 119.600 0.027 0.000 2.602 58 M HA 0.685 5.178 4.480 0.023 0.000 0.312 58 M C 0.535 176.861 176.300 0.043 0.000 1.181 58 M CA -0.712 54.603 55.300 0.026 0.000 0.910 58 M CB 1.901 34.504 32.600 0.005 0.000 1.723 58 M HN 0.925 nan 8.290 nan 0.000 0.459 59 A N 0.925 123.769 122.820 0.040 0.000 2.507 59 A HA 0.057 4.391 4.320 0.023 0.000 0.235 59 A C 0.630 178.265 177.584 0.085 0.000 1.070 59 A CA 0.007 52.082 52.037 0.064 0.000 0.768 59 A CB -0.077 18.945 19.000 0.037 0.000 1.011 59 A HN 0.867 nan 8.150 nan 0.000 0.502 60 F N 1.394 121.331 119.950 -0.023 0.000 2.043 60 F HA -0.201 4.339 4.527 0.021 0.000 0.297 60 F C 1.863 177.641 175.800 -0.036 0.000 1.121 60 F CA 2.822 60.808 58.000 -0.024 0.000 1.199 60 F CB 0.109 39.100 39.000 -0.016 0.000 0.968 60 F HN 0.705 nan 8.300 nan 0.000 0.478 61 N N -1.882 116.747 118.700 -0.118 0.000 3.502 61 N HA 0.138 4.892 4.740 0.023 0.000 0.226 61 N C -0.913 174.492 175.510 -0.174 0.000 1.133 61 N CA 0.155 53.076 53.050 -0.215 0.000 1.143 61 N CB 0.827 39.199 38.487 -0.192 0.000 1.346 61 N HN 0.228 nan 8.380 nan 0.000 0.720 62 Q N 0.212 119.921 119.800 -0.151 0.000 2.646 62 Q HA 0.305 4.658 4.340 0.023 0.000 0.260 62 Q C -1.832 173.991 176.000 -0.294 0.000 0.975 62 Q CA -0.354 55.284 55.803 -0.275 0.000 0.936 62 Q CB 1.161 29.717 28.738 -0.303 0.000 1.591 62 Q HN 0.387 nan 8.270 nan 0.000 0.412 63 S N 1.038 116.397 115.700 -0.569 0.000 2.715 63 S HA 0.814 5.298 4.470 0.023 0.000 0.307 63 S C -1.217 172.899 174.600 -0.808 0.000 1.119 63 S CA -0.609 57.307 58.200 -0.473 0.000 0.937 63 S CB 1.063 64.052 63.200 -0.352 0.000 1.150 63 S HN 0.487 nan 8.310 nan 0.000 0.521 64 Y N -0.108 120.064 120.300 -0.214 0.000 2.630 64 Y HA 0.763 5.326 4.550 0.022 0.000 0.337 64 Y C -0.277 175.730 175.900 0.178 0.000 1.051 64 Y CA -1.276 56.794 58.100 -0.051 0.000 1.121 64 Y CB 1.542 39.986 38.460 -0.027 0.000 1.299 64 Y HN 0.819 nan 8.280 nan 0.000 0.498 65 L N 0.937 122.365 121.223 0.341 0.000 2.422 65 L HA 0.650 5.003 4.340 0.023 0.000 0.264 65 L C -1.744 175.222 176.870 0.160 0.000 0.984 65 L CA -0.572 54.415 54.840 0.244 0.000 0.819 65 L CB 2.309 44.491 42.059 0.205 0.000 1.330 65 L HN 0.722 nan 8.230 nan 0.000 0.410 66 N N 4.595 123.359 118.700 0.106 0.000 2.438 66 N HA 0.645 5.399 4.740 0.023 0.000 0.282 66 N C -1.412 174.134 175.510 0.059 0.000 1.037 66 N CA -0.616 52.480 53.050 0.077 0.000 0.942 66 N CB 1.688 40.210 38.487 0.058 0.000 1.136 66 N HN 0.454 nan 8.380 nan 0.000 0.481 67 L N 2.968 124.228 121.223 0.061 0.000 2.436 67 L HA 0.481 4.834 4.340 0.023 0.000 0.268 67 L C -2.559 174.339 176.870 0.046 0.000 0.974 67 L CA -2.080 52.794 54.840 0.058 0.000 0.826 67 L CB 2.425 44.537 42.059 0.088 0.000 1.291 67 L HN 0.254 nan 8.230 nan 0.000 0.406 68 P HA 0.042 nan 4.420 nan 0.000 0.267 68 P C -1.017 176.297 177.300 0.023 0.000 1.205 68 P CA -0.197 62.913 63.100 0.016 0.000 0.765 68 P CB 0.407 32.106 31.700 -0.002 0.000 0.828 69 K N 1.846 122.260 120.400 0.024 0.000 2.120 69 K HA 0.227 4.561 4.320 0.023 0.000 0.245 69 K C -0.286 176.324 176.600 0.017 0.000 1.024 69 K CA -0.565 55.741 56.287 0.031 0.000 0.906 69 K CB 0.086 32.604 32.500 0.030 0.000 1.051 69 K HN 0.236 nan 8.250 nan 0.000 0.491 70 D N -0.235 120.177 120.400 0.021 0.000 2.689 70 D HA -0.146 4.508 4.640 0.023 0.000 0.237 70 D C -1.144 175.151 176.300 -0.008 0.000 1.148 70 D CA 1.156 55.162 54.000 0.009 0.000 0.656 70 D CB -1.357 39.447 40.800 0.006 0.000 1.050 70 D HN 0.546 nan 8.370 nan 0.000 0.426 71 S N -0.374 115.315 115.700 -0.019 0.000 2.595 71 S HA 0.593 5.077 4.470 0.023 0.000 0.281 71 S C -0.374 174.163 174.600 -0.105 0.000 1.117 71 S CA -0.992 57.175 58.200 -0.056 0.000 0.873 71 S CB 2.330 65.493 63.200 -0.062 0.000 1.108 71 S HN -0.028 nan 8.310 nan 0.000 0.477 72 Q N 1.744 121.461 119.800 -0.139 0.000 2.466 72 Q HA 0.541 4.895 4.340 0.023 0.000 0.242 72 Q C -0.808 174.998 176.000 -0.323 0.000 1.046 72 Q CA 0.061 55.738 55.803 -0.211 0.000 0.841 72 Q CB 0.428 29.090 28.738 -0.127 0.000 1.193 72 Q HN 0.509 nan 8.270 nan 0.000 0.508 73 L N -0.221 120.630 121.223 -0.620 0.000 2.431 73 L HA 0.602 4.956 4.340 0.023 0.000 0.260 73 L C 0.498 176.905 176.870 -0.772 0.000 1.098 73 L CA -0.986 53.440 54.840 -0.689 0.000 0.800 73 L CB 1.331 42.939 42.059 -0.751 0.000 1.210 73 L HN 0.386 nan 8.230 nan 0.000 0.465 74 S N -1.123 114.349 115.700 -0.379 0.000 2.508 74 S HA 0.266 4.750 4.470 0.023 0.000 0.284 74 S C 0.594 175.248 174.600 0.090 0.000 1.192 74 S CA -0.374 57.751 58.200 -0.125 0.000 1.070 74 S CB 0.508 63.683 63.200 -0.042 0.000 1.004 74 S HN 0.438 nan 8.310 nan 0.000 0.493 75 Y N 3.516 123.968 120.300 0.254 0.000 2.352 75 Y HA -0.011 4.546 4.550 0.011 0.000 0.292 75 Y C 1.904 177.918 175.900 0.188 0.000 1.136 75 Y CA 1.079 59.389 58.100 0.350 0.000 1.227 75 Y CB -0.085 38.528 38.460 0.255 0.000 0.991 75 Y HN 0.608 nan 8.280 nan 0.000 0.545 76 L N -0.449 120.903 121.223 0.215 0.000 2.017 76 L HA -0.251 4.102 4.340 0.023 0.000 0.208 76 L C 1.887 178.820 176.870 0.106 0.000 1.073 76 L CA 1.411 56.321 54.840 0.117 0.000 0.745 76 L CB -0.485 41.591 42.059 0.028 0.000 0.894 76 L HN 0.224 nan 8.230 nan 0.000 0.432 77 D N -0.057 120.395 120.400 0.085 0.000 2.117 77 D HA -0.179 4.475 4.640 0.023 0.000 0.197 77 D C 2.065 178.398 176.300 0.056 0.000 0.987 77 D CA 1.037 55.069 54.000 0.054 0.000 0.829 77 D CB -0.101 40.715 40.800 0.026 0.000 0.961 77 D HN 0.136 nan 8.370 nan 0.000 0.460 78 L N 1.007 122.296 121.223 0.111 0.000 2.056 78 L HA 0.022 4.375 4.340 0.023 0.000 0.207 78 L C 2.196 179.025 176.870 -0.069 0.000 1.078 78 L CA 1.925 56.789 54.840 0.039 0.000 0.749 78 L CB -0.942 41.177 42.059 0.100 0.000 0.901 78 L HN 0.034 nan 8.230 nan 0.000 0.433 79 G N -0.771 108.078 108.800 0.082 0.000 2.448 79 G HA2 -0.309 3.664 3.960 0.023 0.000 0.219 79 G HA3 -0.309 3.664 3.960 0.023 0.000 0.219 79 G C 1.542 176.459 174.900 0.028 0.000 1.127 79 G CA 0.718 45.890 45.100 0.119 0.000 0.766 79 G HN 0.533 nan 8.290 nan 0.000 0.552 80 N N 0.303 119.014 118.700 0.019 0.000 2.171 80 N HA -0.055 4.699 4.740 0.023 0.000 0.184 80 N C 2.144 177.629 175.510 -0.041 0.000 1.021 80 N CA 0.992 54.043 53.050 0.001 0.000 0.854 80 N CB -0.110 38.384 38.487 0.013 0.000 0.994 80 N HN 0.215 nan 8.380 nan 0.000 0.426 81 K N 0.454 120.810 120.400 -0.073 0.000 2.063 81 K HA -0.062 4.272 4.320 0.023 0.000 0.208 81 K C 2.054 178.549 176.600 -0.175 0.000 1.048 81 K CA 0.854 57.073 56.287 -0.114 0.000 0.928 81 K CB -0.063 32.359 32.500 -0.129 0.000 0.713 81 K HN -0.037 nan 8.250 nan 0.000 0.442 82 V N 1.538 121.309 119.914 -0.237 0.000 2.287 82 V HA -0.306 3.828 4.120 0.023 0.000 0.248 82 V C 1.964 177.981 176.094 -0.129 0.000 1.053 82 V CA 1.843 63.980 62.300 -0.273 0.000 1.027 82 V CB -0.324 31.268 31.823 -0.384 0.000 0.646 82 V HN 0.335 nan 8.190 nan 0.000 0.447 83 K N -0.088 120.278 120.400 -0.057 0.000 2.148 83 K HA -0.088 4.246 4.320 0.023 0.000 0.204 83 K C 2.277 178.886 176.600 0.015 0.000 1.050 83 K CA 1.290 57.577 56.287 0.001 0.000 0.942 83 K CB -0.371 32.140 32.500 0.019 0.000 0.724 83 K HN 0.490 nan 8.250 nan 0.000 0.446 84 A N 1.716 124.528 122.820 -0.015 0.000 1.858 84 A HA -0.152 4.182 4.320 0.023 0.000 0.216 84 A C 2.149 179.746 177.584 0.023 0.000 1.190 84 A CA 1.280 53.327 52.037 0.016 0.000 0.617 84 A CB -0.720 18.270 19.000 -0.016 0.000 0.827 84 A HN 0.150 nan 8.150 nan 0.000 0.443 85 L N -0.702 120.478 121.223 -0.072 0.000 2.042 85 L HA -0.214 4.140 4.340 0.023 0.000 0.210 85 L C 2.646 179.492 176.870 -0.042 0.000 1.076 85 L CA 1.177 55.952 54.840 -0.109 0.000 0.749 85 L CB -0.572 41.297 42.059 -0.318 0.000 0.893 85 L HN 0.392 nan 8.230 nan 0.000 0.432 86 L N -1.668 119.541 121.223 -0.023 0.000 1.989 86 L HA -0.288 4.066 4.340 0.023 0.000 0.211 86 L C 2.624 179.520 176.870 0.044 0.000 1.071 86 L CA 1.557 56.406 54.840 0.014 0.000 0.749 86 L CB -0.634 41.444 42.059 0.032 0.000 0.890 86 L HN 0.202 nan 8.230 nan 0.000 0.431 87 Y N 1.078 121.366 120.300 -0.020 0.000 2.089 87 Y HA -0.300 4.275 4.550 0.041 0.000 0.282 87 Y C 2.222 178.118 175.900 -0.006 0.000 1.139 87 Y CA 1.954 60.049 58.100 -0.009 0.000 1.123 87 Y CB -0.361 38.093 38.460 -0.009 0.000 0.980 87 Y HN 0.207 nan 8.280 nan 0.000 0.493 88 D N -0.031 120.409 120.400 0.066 0.000 2.103 88 D HA -0.208 4.446 4.640 0.023 0.000 0.190 88 D C 2.039 178.296 176.300 -0.072 0.000 0.997 88 D CA 2.313 56.311 54.000 -0.004 0.000 0.833 88 D CB -0.168 40.669 40.800 0.062 0.000 0.961 88 D HN 0.538 nan 8.370 nan 0.000 0.447 89 E N -0.868 119.311 120.200 -0.034 0.000 2.170 89 E HA 0.043 4.407 4.350 0.023 0.000 0.191 89 E C 1.486 178.059 176.600 -0.045 0.000 0.981 89 E CA 0.435 56.824 56.400 -0.019 0.000 0.830 89 E CB 0.382 30.103 29.700 0.035 0.000 0.775 89 E HN 0.033 nan 8.360 nan 0.000 0.470 90 R N -0.767 119.694 120.500 -0.064 0.000 2.476 90 R HA 0.158 4.512 4.340 0.023 0.000 0.276 90 R C 0.860 177.094 176.300 -0.111 0.000 0.941 90 R CA 0.558 56.621 56.100 -0.062 0.000 1.088 90 R CB 0.964 31.252 30.300 -0.021 0.000 1.216 90 R HN 0.239 nan 8.270 nan 0.000 0.533 91 G N 1.417 110.080 108.800 -0.229 0.000 2.179 91 G HA2 -0.262 3.712 3.960 0.023 0.000 0.257 91 G HA3 -0.262 3.712 3.960 0.023 0.000 0.257 91 G C 0.118 174.936 174.900 -0.137 0.000 1.010 91 G CA 0.431 45.331 45.100 -0.333 0.000 0.736 91 G HN 0.140 nan 8.290 nan 0.000 0.513 92 V N 1.259 121.151 119.914 -0.037 0.000 2.427 92 V HA 0.651 4.785 4.120 0.023 0.000 0.268 92 V C 1.216 177.418 176.094 0.181 0.000 1.046 92 V CA 0.854 63.190 62.300 0.059 0.000 0.970 92 V CB 0.463 32.315 31.823 0.048 0.000 1.001 92 V HN 0.771 nan 8.190 nan 0.000 0.476 93 T N 5.812 120.464 114.554 0.164 0.000 2.881 93 T HA 0.513 4.877 4.350 0.023 0.000 0.278 93 T C -1.424 173.332 174.700 0.093 0.000 0.982 93 T CA -1.936 60.271 62.100 0.178 0.000 0.989 93 T CB 0.608 69.564 68.868 0.147 0.000 1.058 93 T HN 0.388 nan 8.240 nan 0.000 0.529 94 P HA -0.037 nan 4.420 nan 0.000 0.220 94 P C 1.155 178.475 177.300 0.034 0.000 1.148 94 P CA 0.807 63.928 63.100 0.035 0.000 0.803 94 P CB 0.351 32.058 31.700 0.012 0.000 0.782 95 E N -0.155 120.067 120.200 0.037 0.000 2.358 95 E HA -0.180 4.184 4.350 0.023 0.000 0.195 95 E C 1.814 178.433 176.600 0.032 0.000 1.010 95 E CA 0.771 57.190 56.400 0.031 0.000 0.856 95 E CB 0.008 29.727 29.700 0.030 0.000 0.795 95 E HN -0.042 nan 8.360 nan 0.000 0.504 96 K N 0.722 121.146 120.400 0.040 0.000 2.098 96 K HA 0.051 4.385 4.320 0.023 0.000 0.203 96 K C 1.871 178.489 176.600 0.030 0.000 1.051 96 K CA 0.754 57.062 56.287 0.035 0.000 0.957 96 K CB -0.114 32.411 32.500 0.041 0.000 0.738 96 K HN 0.121 nan 8.250 nan 0.000 0.447 97 I N 0.583 121.175 120.570 0.036 0.000 2.179 97 I HA -0.278 3.906 4.170 0.023 0.000 0.242 97 I C 2.328 178.460 176.117 0.025 0.000 1.088 97 I CA 1.224 62.544 61.300 0.033 0.000 1.357 97 I CB -0.186 37.838 38.000 0.040 0.000 1.051 97 I HN 0.163 nan 8.210 nan 0.000 0.409 98 R N 0.822 121.336 120.500 0.024 0.000 2.070 98 R HA -0.150 4.204 4.340 0.023 0.000 0.233 98 R C 1.782 178.091 176.300 0.015 0.000 1.137 98 R CA 1.928 58.039 56.100 0.018 0.000 0.945 98 R CB -0.558 29.752 30.300 0.017 0.000 0.845 98 R HN 0.512 nan 8.270 nan 0.000 0.430 99 N N 0.375 119.085 118.700 0.016 0.000 2.515 99 N HA 0.047 4.801 4.740 0.023 0.000 0.185 99 N C 0.136 175.653 175.510 0.012 0.000 1.109 99 N CA -0.211 52.846 53.050 0.013 0.000 0.903 99 N CB 0.219 38.715 38.487 0.014 0.000 0.969 99 N HN 0.167 nan 8.380 nan 0.000 0.450 100 A N 1.393 124.221 122.820 0.014 0.000 2.507 100 A HA -0.035 4.299 4.320 0.023 0.000 0.235 100 A C 1.453 179.042 177.584 0.008 0.000 1.070 100 A CA 0.069 52.114 52.037 0.013 0.000 0.768 100 A CB 0.380 19.390 19.000 0.016 0.000 1.011 100 A HN 0.127 nan 8.150 nan 0.000 0.502 101 K N 0.670 121.075 120.400 0.007 0.000 2.057 101 K HA -0.056 4.278 4.320 0.023 0.000 0.206 101 K C 0.375 176.977 176.600 0.002 0.000 1.050 101 K CA 1.835 58.124 56.287 0.004 0.000 0.935 101 K CB -0.109 32.393 32.500 0.003 0.000 0.715 101 K HN 1.087 nan 8.250 nan 0.000 0.439 102 S N -1.838 113.864 115.700 0.003 0.000 2.542 102 S HA 0.737 5.221 4.470 0.023 0.000 0.276 102 S C -1.434 173.169 174.600 0.005 0.000 1.148 102 S CA -0.640 57.560 58.200 0.000 0.000 0.886 102 S CB 1.621 64.818 63.200 -0.005 0.000 1.109 102 S HN 0.286 nan 8.310 nan 0.000 0.458 103 A N 1.643 124.465 122.820 0.005 0.000 2.381 103 A HA 0.939 5.273 4.320 0.023 0.000 0.299 103 A C -0.869 176.720 177.584 0.008 0.000 1.049 103 A CA -0.870 51.178 52.037 0.017 0.000 0.715 103 A CB 1.569 20.584 19.000 0.026 0.000 1.222 103 A HN 1.665 nan 8.150 nan 0.000 0.428 104 V N 2.282 122.208 119.914 0.019 0.000 3.264 104 V HA 0.719 4.853 4.120 0.023 0.000 0.294 104 V C -2.233 173.898 176.094 0.062 0.000 1.429 104 V CA -0.591 61.699 62.300 -0.016 0.000 1.053 104 V CB 2.690 34.479 31.823 -0.056 0.000 1.128 104 V HN 1.413 nan 8.190 nan 0.000 0.452 105 Y N 0.085 120.364 120.300 -0.034 0.000 2.421 105 Y HA 0.842 5.398 4.550 0.009 0.000 0.339 105 Y C -0.649 175.212 175.900 -0.065 0.000 0.996 105 Y CA -0.894 57.176 58.100 -0.050 0.000 1.046 105 Y CB 1.756 40.181 38.460 -0.058 0.000 1.226 105 Y HN 0.419 nan 8.280 nan 0.000 0.445 106 T N 6.123 120.732 114.554 0.091 0.000 2.771 106 T HA 0.543 4.907 4.350 0.023 0.000 0.281 106 T C -0.147 174.536 174.700 -0.029 0.000 0.982 106 T CA -0.441 61.649 62.100 -0.016 0.000 0.978 106 T CB 0.500 69.347 68.868 -0.035 0.000 0.930 106 T HN 0.619 nan 8.240 nan 0.000 0.447 107 I N 3.114 123.604 120.570 -0.133 0.000 2.331 107 I HA 0.277 4.461 4.170 0.023 0.000 0.292 107 I C 0.359 176.168 176.117 -0.514 0.000 0.998 107 I CA -0.469 60.610 61.300 -0.368 0.000 1.267 107 I CB 1.289 38.916 38.000 -0.621 0.000 1.386 107 I HN 0.491 nan 8.210 nan 0.000 0.476 108 T N 5.006 119.276 114.554 -0.473 0.000 2.772 108 T HA 0.315 4.679 4.350 0.023 0.000 0.288 108 T C -0.468 173.984 174.700 -0.414 0.000 0.994 108 T CA -0.454 61.433 62.100 -0.355 0.000 0.951 108 T CB 0.403 69.181 68.868 -0.150 0.000 0.933 108 T HN 0.309 nan 8.240 nan 0.000 0.447 109 W N 1.875 123.182 121.300 0.012 0.000 2.086 109 W HA 0.354 5.026 4.660 0.021 0.000 0.355 109 W C 1.783 178.314 176.519 0.020 0.000 1.313 109 W CA -0.847 56.509 57.345 0.018 0.000 1.358 109 W CB 0.611 30.086 29.460 0.026 0.000 1.166 109 W HN 0.566 nan 8.180 nan 0.000 0.630 110 K N 0.371 120.948 120.400 0.295 0.000 2.147 110 K HA -0.182 4.151 4.320 0.023 0.000 0.205 110 K C 1.254 177.939 176.600 0.142 0.000 1.049 110 K CA 1.645 58.032 56.287 0.166 0.000 0.936 110 K CB -0.319 32.266 32.500 0.142 0.000 0.722 110 K HN 0.538 nan 8.250 nan 0.000 0.446 111 D N -0.584 119.918 120.400 0.171 0.000 2.378 111 D HA -0.041 4.612 4.640 0.023 0.000 0.227 111 D C 1.151 177.519 176.300 0.113 0.000 1.012 111 D CA 0.994 55.064 54.000 0.117 0.000 0.905 111 D CB 0.063 40.919 40.800 0.093 0.000 0.895 111 D HN 0.322 nan 8.370 nan 0.000 0.532 112 G N 0.041 108.920 108.800 0.131 0.000 2.241 112 G HA2 -0.309 3.665 3.960 0.023 0.000 0.244 112 G HA3 -0.309 3.665 3.960 0.023 0.000 0.244 112 G C 0.514 175.484 174.900 0.116 0.000 0.998 112 G CA 0.448 45.605 45.100 0.095 0.000 0.621 112 G HN 0.823 nan 8.290 nan 0.000 0.519 113 S N -0.129 115.684 115.700 0.188 0.000 2.596 113 S HA 0.669 5.153 4.470 0.023 0.000 0.260 113 S C 0.018 174.780 174.600 0.270 0.000 1.336 113 S CA 0.451 58.783 58.200 0.219 0.000 0.993 113 S CB 1.732 65.071 63.200 0.232 0.000 0.923 113 S HN 0.617 nan 8.310 nan 0.000 0.567 114 K N 0.031 120.556 120.400 0.208 0.000 2.443 114 K HA 0.565 4.899 4.320 0.023 0.000 0.251 114 K C -1.141 175.557 176.600 0.165 0.000 0.972 114 K CA -0.802 55.550 56.287 0.109 0.000 0.833 114 K CB 2.100 34.613 32.500 0.021 0.000 1.317 114 K HN 0.687 nan 8.250 nan 0.000 0.441 115 K N 1.812 122.262 120.400 0.083 0.000 2.507 115 K HA 0.178 4.511 4.320 0.023 0.000 0.251 115 K C -1.597 174.979 176.600 -0.039 0.000 0.943 115 K CA -0.491 55.858 56.287 0.102 0.000 0.794 115 K CB 1.861 34.534 32.500 0.287 0.000 1.188 115 K HN 0.641 nan 8.250 nan 0.000 0.428 116 E N 3.686 123.844 120.200 -0.070 0.000 2.156 116 E HA 0.284 4.648 4.350 0.023 0.000 0.279 116 E C -1.402 175.058 176.600 -0.233 0.000 0.965 116 E CA -0.820 55.494 56.400 -0.143 0.000 0.789 116 E CB 1.537 31.180 29.700 -0.096 0.000 1.098 116 E HN 0.294 nan 8.360 nan 0.000 0.397 117 V N 4.827 124.480 119.914 -0.435 0.000 2.357 117 V HA 0.100 4.234 4.120 0.023 0.000 0.284 117 V C -0.353 175.488 176.094 -0.422 0.000 1.018 117 V CA -0.822 61.156 62.300 -0.537 0.000 0.841 117 V CB 1.515 32.748 31.823 -0.984 0.000 0.991 117 V HN 0.730 nan 8.190 nan 0.000 0.437 118 D N 4.222 124.484 120.400 -0.231 0.000 2.339 118 D HA 0.189 4.843 4.640 0.023 0.000 0.256 118 D C 0.813 177.063 176.300 -0.084 0.000 1.214 118 D CA 0.099 54.022 54.000 -0.129 0.000 0.877 118 D CB 1.403 42.151 40.800 -0.086 0.000 1.111 118 D HN 0.442 nan 8.370 nan 0.000 0.478 119 L N 3.475 124.676 121.223 -0.036 0.000 2.492 119 L HA 0.054 4.407 4.340 0.023 0.000 0.223 119 L C 2.059 178.940 176.870 0.019 0.000 1.132 119 L CA 0.365 55.219 54.840 0.023 0.000 0.850 119 L CB 0.028 42.132 42.059 0.074 0.000 0.966 119 L HN 0.277 nan 8.230 nan 0.000 0.454 120 K N 0.551 120.953 120.400 0.003 0.000 2.486 120 K HA -0.012 4.322 4.320 0.023 0.000 0.194 120 K C 0.380 176.982 176.600 0.004 0.000 1.033 120 K CA 0.621 56.911 56.287 0.006 0.000 1.004 120 K CB 0.147 32.648 32.500 0.000 0.000 0.798 120 K HN 0.195 nan 8.250 nan 0.000 0.495 121 K N 1.667 122.065 120.400 -0.003 0.000 3.122 121 K HA 0.133 4.467 4.320 0.023 0.000 0.193 121 K C -0.956 175.649 176.600 0.009 0.000 1.141 121 K CA -0.254 56.032 56.287 -0.001 0.000 0.975 121 K CB 0.673 33.163 32.500 -0.016 0.000 1.173 121 K HN 0.018 nan 8.250 nan 0.000 0.546 122 D N 1.930 122.344 120.400 0.023 0.000 2.414 122 D HA 0.137 4.790 4.640 0.023 0.000 0.242 122 D C -0.471 175.855 176.300 0.044 0.000 1.129 122 D CA 0.935 54.958 54.000 0.039 0.000 0.885 122 D CB 1.014 41.841 40.800 0.046 0.000 1.198 122 D HN 0.375 nan 8.370 nan 0.000 0.437 123 S N 1.470 117.205 115.700 0.059 0.000 2.714 123 S HA 0.030 4.514 4.470 0.023 0.000 0.297 123 S C -0.856 173.810 174.600 0.111 0.000 0.993 123 S CA -0.983 57.266 58.200 0.081 0.000 0.844 123 S CB -0.030 63.204 63.200 0.057 0.000 1.043 123 S HN 0.449 nan 8.310 nan 0.000 0.457 124 Y N 2.039 122.358 120.300 0.030 0.000 2.702 124 Y HA 0.434 4.990 4.550 0.009 0.000 0.336 124 Y C 0.482 176.407 175.900 0.042 0.000 1.235 124 Y CA 1.667 59.790 58.100 0.039 0.000 1.492 124 Y CB 0.582 39.060 38.460 0.031 0.000 1.308 124 Y HN 0.969 nan 8.280 nan 0.000 0.589 125 T N 3.944 118.029 114.554 -0.781 0.000 2.894 125 T HA 0.619 4.983 4.350 0.023 0.000 0.309 125 T C -0.209 174.041 174.700 -0.751 0.000 1.208 125 T CA -0.128 61.674 62.100 -0.496 0.000 1.016 125 T CB 1.147 69.904 68.868 -0.185 0.000 1.192 125 T HN 0.775 nan 8.240 nan 0.000 0.491 126 A N 3.022 125.658 122.820 -0.308 0.000 2.343 126 A HA 0.383 4.717 4.320 0.023 0.000 0.223 126 A C 0.628 178.206 177.584 -0.009 0.000 1.214 126 A CA -0.218 51.734 52.037 -0.141 0.000 0.900 126 A CB -0.496 18.538 19.000 0.057 0.000 0.942 126 A HN 0.848 nan 8.150 nan 0.000 0.507 127 N N 0.530 119.256 118.700 0.043 0.000 2.412 127 N HA 0.357 5.111 4.740 0.023 0.000 0.254 127 N C -0.739 174.946 175.510 0.291 0.000 1.232 127 N CA 0.364 53.516 53.050 0.171 0.000 0.880 127 N CB 0.447 39.041 38.487 0.179 0.000 1.076 127 N HN 0.327 nan 8.380 nan 0.000 0.458 128 L N 2.009 123.345 121.223 0.188 0.000 2.319 128 L HA 0.670 5.023 4.340 0.023 0.000 0.267 128 L C -0.535 176.376 176.870 0.068 0.000 1.011 128 L CA -1.159 53.683 54.840 0.002 0.000 0.818 128 L CB 0.888 42.886 42.059 -0.102 0.000 1.316 128 L HN 0.491 nan 8.230 nan 0.000 0.432 129 F N -2.199 117.705 119.950 -0.077 0.000 2.620 129 F HA 0.570 5.104 4.527 0.011 0.000 0.320 129 F C -0.606 175.192 175.800 -0.003 0.000 1.069 129 F CA -1.256 56.727 58.000 -0.028 0.000 0.953 129 F CB 0.841 39.803 39.000 -0.064 0.000 1.322 129 F HN 0.217 nan 8.300 nan 0.000 0.479 130 D N 0.977 121.522 120.400 0.243 0.000 2.339 130 D HA 0.221 4.875 4.640 0.023 0.000 0.241 130 D C 0.876 177.357 176.300 0.301 0.000 1.183 130 D CA 0.181 54.272 54.000 0.152 0.000 0.859 130 D CB 1.633 42.487 40.800 0.090 0.000 1.067 130 D HN 0.646 nan 8.370 nan 0.000 0.484 131 S N 3.428 119.226 115.700 0.164 0.000 2.387 131 S HA -0.197 4.287 4.470 0.023 0.000 0.230 131 S C 1.483 176.202 174.600 0.198 0.000 1.035 131 S CA 0.801 59.126 58.200 0.208 0.000 1.014 131 S CB -0.075 63.176 63.200 0.085 0.000 0.836 131 S HN 0.579 nan 8.310 nan 0.000 0.466 132 N N 1.385 120.173 118.700 0.147 0.000 2.453 132 N HA 0.047 4.801 4.740 0.023 0.000 0.183 132 N C 1.205 176.818 175.510 0.171 0.000 1.041 132 N CA 0.672 53.798 53.050 0.127 0.000 0.900 132 N CB -0.269 38.268 38.487 0.083 0.000 0.961 132 N HN 0.326 nan 8.380 nan 0.000 0.443 133 S N 0.340 116.195 115.700 0.258 0.000 2.528 133 S HA 0.154 4.638 4.470 0.023 0.000 0.219 133 S C 0.866 175.766 174.600 0.500 0.000 0.985 133 S CA -0.172 58.249 58.200 0.368 0.000 0.914 133 S CB 0.433 63.852 63.200 0.365 0.000 0.776 133 S HN 0.154 nan 8.310 nan 0.000 0.526 134 I N 2.624 123.394 120.570 0.333 0.000 2.556 134 I HA 0.134 4.317 4.170 0.023 0.000 0.284 134 I C 1.062 177.209 176.117 0.049 0.000 1.114 134 I CA 0.530 61.890 61.300 0.100 0.000 1.418 134 I CB 1.184 39.211 38.000 0.045 0.000 1.394 134 I HN 0.180 nan 8.210 nan 0.000 0.552 135 K N 4.973 125.349 120.400 -0.041 0.000 2.312 135 K HA 0.171 4.505 4.320 0.023 0.000 0.206 135 K C 0.390 176.959 176.600 -0.052 0.000 1.121 135 K CA 0.178 56.456 56.287 -0.016 0.000 0.923 135 K CB 0.964 33.463 32.500 -0.002 0.000 1.162 135 K HN 0.674 nan 8.250 nan 0.000 0.478 136 Q N 0.178 119.908 119.800 -0.116 0.000 2.482 136 Q HA 0.423 4.777 4.340 0.023 0.000 0.286 136 Q C -1.876 174.043 176.000 -0.135 0.000 1.007 136 Q CA -0.714 55.026 55.803 -0.106 0.000 0.801 136 Q CB 2.102 30.786 28.738 -0.089 0.000 1.455 136 Q HN 0.188 nan 8.270 nan 0.000 0.398 137 I N 2.395 122.917 120.570 -0.080 0.000 2.447 137 I HA 0.350 4.534 4.170 0.023 0.000 0.287 137 I C -1.303 174.815 176.117 0.003 0.000 1.023 137 I CA -0.681 60.582 61.300 -0.062 0.000 1.083 137 I CB 1.857 39.800 38.000 -0.095 0.000 1.245 137 I HN 0.431 nan 8.210 nan 0.000 0.434 138 D N 8.000 128.406 120.400 0.010 0.000 2.414 138 D HA 0.463 5.117 4.640 0.023 0.000 0.232 138 D C -0.235 176.102 176.300 0.062 0.000 1.070 138 D CA -0.139 53.877 54.000 0.027 0.000 0.839 138 D CB 2.145 42.945 40.800 -0.001 0.000 1.079 138 D HN 0.287 nan 8.370 nan 0.000 0.521 139 I N 2.395 123.005 120.570 0.066 0.000 2.331 139 I HA 0.209 4.392 4.170 0.023 0.000 0.292 139 I C 0.385 176.535 176.117 0.055 0.000 0.998 139 I CA -0.448 60.896 61.300 0.073 0.000 1.267 139 I CB 0.838 38.855 38.000 0.029 0.000 1.386 139 I HN 0.072 nan 8.210 nan 0.000 0.476 140 N N 6.331 125.063 118.700 0.053 0.000 2.480 140 N HA 0.420 5.174 4.740 0.023 0.000 0.289 140 N C -1.661 173.866 175.510 0.028 0.000 1.073 140 N CA -0.260 52.809 53.050 0.032 0.000 0.885 140 N CB 2.224 40.722 38.487 0.019 0.000 1.421 140 N HN 0.243 nan 8.380 nan 0.000 0.503 141 V N 3.605 123.534 119.914 0.025 0.000 2.540 141 V HA 0.493 4.627 4.120 0.023 0.000 0.302 141 V C -0.313 175.791 176.094 0.016 0.000 1.035 141 V CA -0.716 61.597 62.300 0.022 0.000 0.873 141 V CB 1.900 33.738 31.823 0.026 0.000 0.992 141 V HN 0.454 nan 8.190 nan 0.000 0.428 142 K N 2.850 123.258 120.400 0.012 0.000 2.483 142 K HA 0.420 4.754 4.320 0.023 0.000 0.256 142 K C 0.408 177.014 176.600 0.009 0.000 0.961 142 K CA -0.508 55.785 56.287 0.009 0.000 0.873 142 K CB 2.013 34.516 32.500 0.006 0.000 1.107 142 K HN 0.655 nan 8.250 nan 0.000 0.432 143 T N 2.042 116.602 114.554 0.010 0.000 2.639 143 T HA -0.104 4.260 4.350 0.023 0.000 0.261 143 T C 0.124 174.829 174.700 0.008 0.000 1.053 143 T CA 0.889 62.995 62.100 0.010 0.000 1.158 143 T CB -0.130 68.744 68.868 0.010 0.000 0.863 143 T HN 0.600 nan 8.240 nan 0.000 0.413 144 K N 0.000 120.404 120.400 0.006 0.000 2.780 144 K HA 0.000 4.334 4.320 0.023 0.000 0.191 144 K CA 0.000 56.290 56.287 0.005 0.000 0.838 144 K CB 0.000 32.502 32.500 0.004 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543