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 1bne_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL cDVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTcGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.052 176.094 -0.071 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.536 123.062 120.570 -0.075 0.000 2.337 4 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 4 I C 0.504 176.610 176.117 -0.017 0.000 1.046 4 I CA 0.478 61.753 61.300 -0.043 0.000 1.324 4 I CB 0.645 38.617 38.000 -0.047 0.000 1.409 4 I HN 0.811 nan 8.210 nan 0.000 0.494 5 N N 2.724 121.413 118.700 -0.017 0.000 2.453 5 N HA 0.074 4.813 4.740 -0.000 0.000 0.267 5 N C -0.333 175.137 175.510 -0.067 0.000 1.482 5 N CA -0.545 52.508 53.050 0.005 0.000 0.841 5 N CB 0.613 39.057 38.487 -0.072 0.000 1.408 5 N HN 0.548 nan 8.380 nan 0.000 0.490 6 T N -3.408 111.109 114.554 -0.063 0.000 2.952 6 T HA 0.403 4.753 4.350 -0.000 0.000 0.286 6 T C 0.707 175.352 174.700 -0.091 0.000 1.024 6 T CA -0.626 61.406 62.100 -0.112 0.000 1.029 6 T CB 0.932 69.790 68.868 -0.016 0.000 1.094 6 T HN -0.044 nan 8.240 nan 0.000 0.515 7 F N 0.803 120.785 119.950 0.054 0.000 2.095 7 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 7 F C 2.404 178.236 175.800 0.053 0.000 1.104 7 F CA 1.626 59.660 58.000 0.056 0.000 1.232 7 F CB -0.533 38.494 39.000 0.046 0.000 0.987 7 F HN 0.624 nan 8.300 nan 0.000 0.475 8 D N -0.406 120.130 120.400 0.227 0.000 2.123 8 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 8 D C 2.516 178.881 176.300 0.108 0.000 0.976 8 D CA 1.465 55.550 54.000 0.140 0.000 0.831 8 D CB -0.816 40.047 40.800 0.104 0.000 0.974 8 D HN 0.365 nan 8.370 nan 0.000 0.469 9 G N 1.208 110.064 108.800 0.093 0.000 2.446 9 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 9 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 9 G C 1.895 176.867 174.900 0.121 0.000 1.168 9 G CA 0.793 45.949 45.100 0.093 0.000 0.771 9 G HN 0.205 nan 8.290 nan 0.000 0.551 10 V N 1.523 121.492 119.914 0.090 0.000 2.358 10 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 10 V C 3.306 179.453 176.094 0.090 0.000 1.047 10 V CA 1.852 64.194 62.300 0.069 0.000 1.035 10 V CB -0.895 30.927 31.823 -0.001 0.000 0.658 10 V HN 0.483 nan 8.190 nan 0.000 0.452 11 A N 0.259 123.143 122.820 0.107 0.000 1.865 11 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 11 A C 2.020 179.635 177.584 0.053 0.000 1.191 11 A CA 2.188 54.288 52.037 0.106 0.000 0.623 11 A CB -0.714 18.369 19.000 0.137 0.000 0.826 11 A HN 0.527 nan 8.150 nan 0.000 0.444 12 D N -1.895 118.533 120.400 0.046 0.000 2.144 12 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 12 D C 1.680 177.922 176.300 -0.096 0.000 0.984 12 D CA 1.388 55.371 54.000 -0.029 0.000 0.834 12 D CB -0.421 40.373 40.800 -0.009 0.000 0.955 12 D HN 0.587 nan 8.370 nan 0.000 0.465 13 Y N 1.354 121.603 120.300 -0.085 0.000 2.145 13 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 13 Y C 2.280 178.072 175.900 -0.180 0.000 1.145 13 Y CA 1.240 59.310 58.100 -0.050 0.000 1.148 13 Y CB -0.367 38.114 38.460 0.034 0.000 0.981 13 Y HN -0.098 nan 8.280 nan 0.000 0.507 14 L N -0.262 120.956 121.223 -0.009 0.000 2.017 14 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 14 L C 2.449 178.991 176.870 -0.547 0.000 1.073 14 L CA 1.661 56.392 54.840 -0.181 0.000 0.745 14 L CB -0.656 41.356 42.059 -0.079 0.000 0.894 14 L HN 0.275 nan 8.230 nan 0.000 0.432 15 Q N -0.950 118.619 119.800 -0.385 0.000 2.291 15 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 15 Q C 1.889 177.423 176.000 -0.776 0.000 0.970 15 Q CA 1.699 57.208 55.803 -0.490 0.000 0.876 15 Q CB 0.016 28.639 28.738 -0.191 0.000 0.935 15 Q HN 0.556 nan 8.270 nan 0.000 0.455 16 T N -1.160 112.853 114.554 -0.902 0.000 3.046 16 T HA 0.018 4.368 4.350 -0.000 0.000 0.242 16 T C 0.839 174.695 174.700 -1.406 0.000 1.018 16 T CA 0.496 61.928 62.100 -1.114 0.000 1.131 16 T CB 0.016 68.150 68.868 -1.224 0.000 0.904 16 T HN 0.222 nan 8.240 nan 0.000 0.459 17 Y N 0.478 120.219 120.300 -0.932 0.000 2.458 17 Y HA 0.271 4.821 4.550 -0.000 0.000 0.254 17 Y C 0.636 176.198 175.900 -0.563 0.000 1.120 17 Y CA -0.733 56.943 58.100 -0.706 0.000 1.282 17 Y CB -0.154 37.908 38.460 -0.663 0.000 1.109 17 Y HN 0.253 nan 8.280 nan 0.000 0.526 18 H N 0.492 119.322 119.070 -0.400 0.000 2.791 18 H HA -0.178 4.378 4.556 -0.000 0.000 0.302 18 H C -0.234 175.138 175.328 0.075 0.000 1.198 18 H CA 1.011 56.800 56.048 -0.433 0.000 1.145 18 H CB -1.901 27.736 29.762 -0.208 0.000 1.385 18 H HN 0.549 nan 8.280 nan 0.000 0.409 19 K N -1.252 119.240 120.400 0.154 0.000 2.579 19 K HA 0.660 4.980 4.320 -0.000 0.000 0.284 19 K C -0.742 175.985 176.600 0.211 0.000 0.990 19 K CA -1.062 55.362 56.287 0.228 0.000 0.880 19 K CB 1.804 34.437 32.500 0.222 0.000 1.488 19 K HN -0.022 nan 8.250 nan 0.000 0.425 20 L N 1.363 122.641 121.223 0.093 0.000 2.439 20 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 20 L C -2.028 174.790 176.870 -0.087 0.000 1.153 20 L CA -2.080 52.718 54.840 -0.070 0.000 0.808 20 L CB 0.597 42.530 42.059 -0.210 0.000 1.126 20 L HN 0.549 nan 8.230 nan 0.000 0.460 21 P HA -0.028 nan 4.420 nan 0.000 0.269 21 P C -0.245 176.994 177.300 -0.102 0.000 1.217 21 P CA -0.159 62.589 63.100 -0.587 0.000 0.783 21 P CB 0.428 31.763 31.700 -0.608 0.000 0.898 22 D N 0.511 120.845 120.400 -0.109 0.000 2.351 22 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 22 D C 1.043 177.317 176.300 -0.044 0.000 0.968 22 D CA 0.883 54.861 54.000 -0.036 0.000 0.899 22 D CB -0.384 40.390 40.800 -0.042 0.000 0.907 22 D HN 0.504 nan 8.370 nan 0.000 0.514 23 N N -0.201 118.442 118.700 -0.095 0.000 2.370 23 N HA -0.122 4.618 4.740 -0.000 0.000 0.198 23 N C -0.286 175.039 175.510 -0.309 0.000 1.156 23 N CA -0.047 52.881 53.050 -0.204 0.000 0.839 23 N CB -0.041 38.271 38.487 -0.293 0.000 0.989 23 N HN 0.138 nan 8.380 nan 0.000 0.468 24 Y N 1.285 121.537 120.300 -0.081 0.000 2.409 24 Y HA 0.576 5.126 4.550 -0.000 0.000 0.339 24 Y C 0.527 176.398 175.900 -0.049 0.000 1.033 24 Y CA -1.097 56.963 58.100 -0.067 0.000 1.094 24 Y CB 1.607 40.037 38.460 -0.051 0.000 1.210 24 Y HN -0.025 nan 8.280 nan 0.000 0.456 25 I N -1.138 119.490 120.570 0.097 0.000 2.894 25 I HA 0.672 4.842 4.170 -0.000 0.000 0.302 25 I C -0.336 175.803 176.117 0.037 0.000 1.188 25 I CA -1.108 60.216 61.300 0.041 0.000 1.014 25 I CB 2.289 40.278 38.000 -0.020 0.000 1.242 25 I HN 0.563 nan 8.210 nan 0.000 0.430 26 T N 0.186 114.769 114.554 0.048 0.000 2.816 26 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 26 T C 0.792 175.507 174.700 0.024 0.000 0.993 26 T CA -0.504 61.629 62.100 0.054 0.000 0.994 26 T CB 1.316 70.231 68.868 0.079 0.000 1.025 26 T HN 0.790 nan 8.240 nan 0.000 0.529 27 K N 0.313 120.752 120.400 0.065 0.000 2.063 27 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 27 K C 2.749 179.476 176.600 0.210 0.000 1.048 27 K CA 1.396 57.775 56.287 0.152 0.000 0.928 27 K CB -0.454 32.204 32.500 0.264 0.000 0.713 27 K HN 0.501 nan 8.250 nan 0.000 0.442 28 S N 1.279 117.066 115.700 0.146 0.000 2.351 28 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 28 S C 1.813 176.480 174.600 0.112 0.000 1.035 28 S CA 1.504 59.778 58.200 0.123 0.000 1.031 28 S CB -0.178 63.075 63.200 0.089 0.000 0.928 28 S HN 0.333 nan 8.310 nan 0.000 0.433 29 E N 0.972 121.223 120.200 0.084 0.000 2.058 29 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 29 E C 2.340 178.985 176.600 0.075 0.000 0.997 29 E CA 1.094 57.533 56.400 0.065 0.000 0.801 29 E CB -0.283 29.443 29.700 0.044 0.000 0.746 29 E HN 0.511 nan 8.360 nan 0.000 0.450 30 A N 1.198 124.061 122.820 0.073 0.000 1.877 30 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 30 A C 2.085 179.836 177.584 0.278 0.000 1.186 30 A CA 1.622 53.718 52.037 0.099 0.000 0.620 30 A CB -0.522 18.416 19.000 -0.104 0.000 0.822 30 A HN 0.182 nan 8.150 nan 0.000 0.443 31 Q N -0.844 119.157 119.800 0.335 0.000 2.124 31 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 31 Q C 2.349 178.438 176.000 0.148 0.000 0.977 31 Q CA 1.351 57.309 55.803 0.259 0.000 0.850 31 Q CB -0.378 28.482 28.738 0.203 0.000 0.901 31 Q HN 0.702 nan 8.270 nan 0.000 0.429 32 A N 0.433 123.325 122.820 0.121 0.000 2.019 32 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 32 A C 1.831 179.461 177.584 0.078 0.000 1.164 32 A CA 1.009 53.094 52.037 0.081 0.000 0.644 32 A CB -0.400 18.639 19.000 0.065 0.000 0.805 32 A HN 0.318 nan 8.150 nan 0.000 0.449 33 L N -1.719 119.561 121.223 0.096 0.000 2.554 33 L HA 0.206 4.545 4.340 -0.000 0.000 0.226 33 L C 1.616 178.544 176.870 0.097 0.000 1.137 33 L CA 0.593 55.483 54.840 0.083 0.000 0.863 33 L CB -0.029 42.073 42.059 0.072 0.000 0.985 33 L HN 0.577 nan 8.230 nan 0.000 0.451 34 G N -1.385 107.485 108.800 0.117 0.000 2.168 34 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.197 34 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.197 34 G C -0.223 174.765 174.900 0.148 0.000 0.997 34 G CA -0.438 44.721 45.100 0.098 0.000 0.658 34 G HN 0.249 nan 8.290 nan 0.000 0.513 35 W N 1.713 123.016 121.300 0.004 0.000 2.308 35 W HA 0.529 5.189 4.660 0.000 0.000 0.324 35 W C -0.210 176.314 176.519 0.008 0.000 1.387 35 W CA -0.586 56.760 57.345 0.000 0.000 1.250 35 W CB 0.883 30.342 29.460 -0.002 0.000 1.257 35 W HN 0.286 nan 8.180 nan 0.000 0.554 36 V N 9.424 129.091 119.914 -0.412 0.000 2.304 36 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 36 V C 1.124 176.763 176.094 -0.759 0.000 1.018 36 V CA -0.104 61.894 62.300 -0.504 0.000 0.814 36 V CB 0.256 31.957 31.823 -0.203 0.000 1.021 36 V HN 0.871 nan 8.190 nan 0.000 0.440 37 A N 3.671 125.818 122.820 -1.122 0.000 1.927 37 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 37 A C 2.165 179.687 177.584 -0.103 0.000 1.185 37 A CA 2.582 54.195 52.037 -0.706 0.000 0.639 37 A CB -0.324 18.301 19.000 -0.626 0.000 0.820 37 A HN 0.700 nan 8.150 nan 0.000 0.451 38 S N -0.963 114.690 115.700 -0.079 0.000 2.603 38 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 38 S C 1.497 176.211 174.600 0.189 0.000 0.972 38 S CA 1.122 59.400 58.200 0.130 0.000 0.935 38 S CB -0.040 63.189 63.200 0.049 0.000 0.769 38 S HN 0.636 nan 8.310 nan 0.000 0.536 39 K N 0.008 120.404 120.400 -0.006 0.000 2.360 39 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 39 K C 1.037 177.395 176.600 -0.404 0.000 1.049 39 K CA 0.355 56.582 56.287 -0.099 0.000 1.049 39 K CB 0.560 33.016 32.500 -0.072 0.000 0.881 39 K HN 0.286 nan 8.250 nan 0.000 0.542 40 G N 3.522 112.046 108.800 -0.461 0.000 2.273 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 40 G C 0.124 174.927 174.900 -0.162 0.000 1.047 40 G CA 0.674 45.416 45.100 -0.597 0.000 0.869 40 G HN 0.485 nan 8.290 nan 0.000 0.502 41 N N -0.315 118.409 118.700 0.039 0.000 2.276 41 N HA 0.188 4.928 4.740 -0.000 0.000 0.212 41 N C 1.740 177.380 175.510 0.217 0.000 1.127 41 N CA 0.266 53.377 53.050 0.102 0.000 0.834 41 N CB 0.114 38.637 38.487 0.060 0.000 1.014 41 N HN 0.412 nan 8.380 nan 0.000 0.491 42 L N 0.918 122.320 121.223 0.298 0.000 2.013 42 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 42 L C 1.995 178.921 176.870 0.093 0.000 1.073 42 L CA 1.680 56.584 54.840 0.107 0.000 0.753 42 L CB -0.920 41.003 42.059 -0.226 0.000 0.890 42 L HN 0.277 nan 8.230 nan 0.000 0.432 43 c N -0.393 118.290 118.600 0.139 0.000 2.411 43 c HA -0.161 4.409 4.570 -0.000 0.000 0.279 43 c C 2.350 176.460 174.090 0.033 0.000 1.288 43 c CA 0.783 57.152 56.329 0.066 0.000 1.764 43 c CB -1.205 41.315 42.510 0.017 0.000 1.974 43 c HN 0.609 nan 8.230 nan 0.000 0.498 44 D N 0.618 121.044 120.400 0.043 0.000 2.084 44 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 44 D C 2.273 178.594 176.300 0.034 0.000 0.990 44 D CA 1.977 55.995 54.000 0.029 0.000 0.826 44 D CB -0.585 40.234 40.800 0.032 0.000 0.971 44 D HN 0.492 nan 8.370 nan 0.000 0.453 45 V N -1.780 118.168 119.914 0.056 0.000 2.788 45 V HA 0.374 4.494 4.120 -0.000 0.000 0.251 45 V C 0.868 176.981 176.094 0.032 0.000 1.068 45 V CA 1.030 63.362 62.300 0.053 0.000 1.090 45 V CB -0.232 31.645 31.823 0.090 0.000 0.710 45 V HN 0.110 nan 8.190 nan 0.000 0.467 46 A N 1.140 123.970 122.820 0.017 0.000 3.127 46 A HA 0.742 5.062 4.320 -0.000 0.000 0.319 46 A C -2.896 174.678 177.584 -0.018 0.000 1.104 46 A CA -1.329 50.702 52.037 -0.009 0.000 0.802 46 A CB 0.156 19.138 19.000 -0.030 0.000 1.193 46 A HN 0.374 nan 8.150 nan 0.000 0.479 47 P HA 0.243 nan 4.420 nan 0.000 0.262 47 P C 1.210 178.485 177.300 -0.041 0.000 1.182 47 P CA 2.228 65.314 63.100 -0.023 0.000 0.761 47 P CB 0.668 32.353 31.700 -0.024 0.000 0.795 48 G N 1.368 110.138 108.800 -0.049 0.000 2.159 48 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 48 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 48 G C 0.153 174.990 174.900 -0.105 0.000 0.977 48 G CA -0.134 44.921 45.100 -0.076 0.000 0.652 48 G HN 0.500 nan 8.290 nan 0.000 0.531 49 K N 0.297 120.643 120.400 -0.090 0.000 2.123 49 K HA 0.774 5.094 4.320 -0.000 0.000 0.248 49 K C -0.198 176.298 176.600 -0.174 0.000 0.969 49 K CA -0.386 55.806 56.287 -0.159 0.000 0.882 49 K CB 1.786 34.202 32.500 -0.140 0.000 1.080 49 K HN 0.116 nan 8.250 nan 0.000 0.441 50 S N 0.842 116.337 115.700 -0.342 0.000 2.599 50 S HA 0.500 4.969 4.470 -0.000 0.000 0.287 50 S C -0.335 174.100 174.600 -0.275 0.000 1.105 50 S CA -0.796 57.173 58.200 -0.386 0.000 0.899 50 S CB 1.180 64.044 63.200 -0.560 0.000 1.100 50 S HN 0.318 nan 8.310 nan 0.000 0.482 51 I N 2.492 122.891 120.570 -0.285 0.000 2.441 51 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 51 I C 0.853 177.071 176.117 0.168 0.000 1.049 51 I CA 0.453 61.660 61.300 -0.154 0.000 1.381 51 I CB 0.166 37.973 38.000 -0.322 0.000 1.409 51 I HN 0.796 nan 8.210 nan 0.000 0.523 52 G N 2.653 111.579 108.800 0.210 0.000 2.556 52 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 52 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 52 G C -0.053 174.931 174.900 0.141 0.000 1.516 52 G CA 0.134 45.340 45.100 0.177 0.000 0.824 52 G HN 0.918 nan 8.290 nan 0.000 0.535 53 G N -0.015 108.885 108.800 0.167 0.000 2.255 53 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.196 53 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.196 53 G C -0.085 174.905 174.900 0.150 0.000 0.998 53 G CA 0.277 45.495 45.100 0.197 0.000 0.656 53 G HN 0.795 nan 8.290 nan 0.000 0.490 54 D N 1.337 121.816 120.400 0.133 0.000 2.341 54 D HA 0.351 4.991 4.640 -0.000 0.000 0.245 54 D C 1.032 177.387 176.300 0.093 0.000 1.106 54 D CA -0.149 53.917 54.000 0.110 0.000 0.905 54 D CB 1.134 42.010 40.800 0.127 0.000 1.202 54 D HN 0.088 nan 8.370 nan 0.000 0.426 55 I N 1.711 122.319 120.570 0.064 0.000 2.648 55 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 55 I C 0.224 176.405 176.117 0.106 0.000 1.153 55 I CA 0.151 61.481 61.300 0.050 0.000 1.426 55 I CB -0.040 37.967 38.000 0.012 0.000 1.381 55 I HN 0.239 nan 8.210 nan 0.000 0.571 56 F N 5.243 125.178 119.950 -0.025 0.000 2.411 56 F HA 0.261 4.788 4.527 -0.000 0.000 0.352 56 F C 1.242 177.007 175.800 -0.059 0.000 1.123 56 F CA -0.189 57.777 58.000 -0.057 0.000 1.044 56 F CB 1.418 40.384 39.000 -0.056 0.000 1.135 56 F HN 0.474 nan 8.300 nan 0.000 0.461 57 S N 3.353 118.683 115.700 -0.616 0.000 2.402 57 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 57 S C 0.723 175.055 174.600 -0.445 0.000 1.021 57 S CA 1.262 59.204 58.200 -0.429 0.000 0.974 57 S CB -0.546 62.422 63.200 -0.387 0.000 0.800 57 S HN 0.833 nan 8.310 nan 0.000 0.484 58 N N 0.231 118.428 118.700 -0.838 0.000 2.738 58 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 58 N C 0.648 175.993 175.510 -0.275 0.000 1.047 58 N CA 1.004 53.793 53.050 -0.435 0.000 0.707 58 N CB -1.596 36.752 38.487 -0.232 0.000 0.937 58 N HN 0.428 nan 8.380 nan 0.000 0.545 59 R N -0.454 119.856 120.500 -0.317 0.000 2.152 59 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 59 R C 1.957 178.187 176.300 -0.117 0.000 1.117 59 R CA 1.967 57.950 56.100 -0.195 0.000 0.981 59 R CB -0.946 nan 30.300 nan 0.000 0.870 59 R HN 0.544 nan 8.270 nan 0.000 0.451 60 E N -1.035 119.108 120.200 -0.095 0.000 2.479 60 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 60 E C 1.362 177.941 176.600 -0.035 0.000 1.049 60 E CA -0.097 56.284 56.400 -0.031 0.000 0.870 60 E CB 0.117 29.835 29.700 0.030 0.000 0.944 60 E HN 1.080 nan 8.360 nan 0.000 0.492 61 G N 0.720 109.474 108.800 -0.076 0.000 2.305 61 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.287 61 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.287 61 G C 1.011 175.852 174.900 -0.098 0.000 1.036 61 G CA 1.073 46.121 45.100 -0.087 0.000 0.887 61 G HN 0.669 nan 8.290 nan 0.000 0.505 62 K N -0.975 119.358 120.400 -0.111 0.000 2.217 62 K HA 0.522 4.842 4.320 -0.000 0.000 0.202 62 K C 1.296 177.696 176.600 -0.334 0.000 1.051 62 K CA 1.357 57.589 56.287 -0.092 0.000 0.952 62 K CB 0.046 nan 32.500 nan 0.000 0.736 62 K HN 0.661 nan 8.250 nan 0.000 0.453 63 L N 1.355 122.217 121.223 -0.601 0.000 2.343 63 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 63 L C -2.265 174.373 176.870 -0.387 0.000 1.056 63 L CA -2.533 51.763 54.840 -0.906 0.000 0.804 63 L CB 1.747 42.729 42.059 -1.795 0.000 1.203 63 L HN 0.108 nan 8.230 nan 0.000 0.440 64 P HA 0.081 nan 4.420 nan 0.000 0.271 64 P C -0.192 177.239 177.300 0.220 0.000 1.226 64 P CA -0.099 63.041 63.100 0.067 0.000 0.765 64 P CB 0.836 32.616 31.700 0.133 0.000 0.835 65 G N 1.681 110.556 108.800 0.125 0.000 2.562 65 G HA2 0.550 4.509 3.960 -0.000 0.000 0.275 65 G HA3 0.550 4.509 3.960 -0.000 0.000 0.275 65 G C -0.801 174.141 174.900 0.070 0.000 1.196 65 G CA -0.288 44.884 45.100 0.119 0.000 0.908 65 G HN 0.635 nan 8.290 nan 0.000 0.524 66 K N -1.384 119.034 120.400 0.031 0.000 2.639 66 K HA 0.615 4.935 4.320 -0.000 0.000 0.279 66 K C -0.094 176.489 176.600 -0.029 0.000 0.976 66 K CA 0.002 56.285 56.287 -0.008 0.000 0.861 66 K CB 0.713 33.194 32.500 -0.031 0.000 1.436 66 K HN 1.701 nan 8.250 nan 0.000 0.400 67 S N 0.215 115.896 115.700 -0.032 0.000 2.510 67 S HA 0.495 4.965 4.470 -0.000 0.000 0.279 67 S C 1.360 175.924 174.600 -0.060 0.000 1.284 67 S CA 0.810 58.987 58.200 -0.038 0.000 1.059 67 S CB -0.249 nan 63.200 nan 0.000 0.901 67 S HN 2.298 nan 8.310 nan 0.000 0.491 68 G N 1.471 110.232 108.800 -0.066 0.000 2.184 68 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.264 68 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.264 68 G C 0.359 175.178 174.900 -0.135 0.000 0.975 68 G CA 0.440 45.488 45.100 -0.087 0.000 0.642 68 G HN 0.943 nan 8.290 nan 0.000 0.536 69 R N 1.580 121.990 120.500 -0.150 0.000 2.267 69 R HA 0.506 4.846 4.340 -0.000 0.000 0.319 69 R C 0.453 176.590 176.300 -0.273 0.000 1.067 69 R CA 0.624 56.567 56.100 -0.261 0.000 0.936 69 R CB 0.343 30.473 30.300 -0.284 0.000 1.006 69 R HN 0.373 nan 8.270 nan 0.000 0.452 70 T N 0.666 114.998 114.554 -0.370 0.000 2.912 70 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 70 T C -0.779 173.632 174.700 -0.482 0.000 1.030 70 T CA -0.778 61.156 62.100 -0.277 0.000 1.020 70 T CB 1.105 69.870 68.868 -0.172 0.000 1.056 70 T HN 0.545 nan 8.240 nan 0.000 0.480 71 W N 0.816 122.014 121.300 -0.171 0.000 2.689 71 W HA 0.732 5.392 4.660 -0.000 0.000 0.340 71 W C 0.452 176.831 176.519 -0.235 0.000 1.060 71 W CA -0.984 56.240 57.345 -0.202 0.000 1.218 71 W CB 1.892 31.306 29.460 -0.077 0.000 1.410 71 W HN 0.590 nan 8.180 nan 0.000 0.528 72 R N 1.246 121.617 120.500 -0.216 0.000 2.808 72 R HA 0.492 4.832 4.340 -0.000 0.000 0.272 72 R C -0.860 175.271 176.300 -0.283 0.000 0.995 72 R CA -1.221 54.663 56.100 -0.361 0.000 0.917 72 R CB 2.670 32.569 30.300 -0.669 0.000 1.217 72 R HN 0.624 nan 8.270 nan 0.000 0.471 73 E N 0.476 120.696 120.200 0.033 0.000 2.320 73 E HA 0.837 5.187 4.350 -0.000 0.000 0.264 73 E C -1.476 175.289 176.600 0.275 0.000 0.923 73 E CA -1.269 55.254 56.400 0.205 0.000 0.796 73 E CB 2.245 32.081 29.700 0.227 0.000 1.262 73 E HN 0.573 nan 8.360 nan 0.000 0.428 74 A N 1.613 124.569 122.820 0.227 0.000 2.547 74 A HA 0.450 4.770 4.320 -0.000 0.000 0.297 74 A C -1.675 175.984 177.584 0.126 0.000 1.056 74 A CA -0.982 51.103 52.037 0.080 0.000 0.688 74 A CB 1.382 20.206 19.000 -0.293 0.000 1.282 74 A HN 0.611 nan 8.150 nan 0.000 0.400 75 D N 1.356 121.872 120.400 0.194 0.000 2.345 75 D HA 0.503 5.143 4.640 -0.000 0.000 0.247 75 D C 0.040 176.431 176.300 0.150 0.000 1.108 75 D CA 0.438 54.519 54.000 0.135 0.000 0.894 75 D CB 0.787 41.625 40.800 0.063 0.000 1.203 75 D HN 0.317 nan 8.370 nan 0.000 0.430 76 I N 2.033 122.595 120.570 -0.014 0.000 2.646 76 I HA 0.195 4.365 4.170 -0.000 0.000 0.299 76 I C 0.354 176.379 176.117 -0.154 0.000 1.036 76 I CA -0.611 60.578 61.300 -0.184 0.000 1.074 76 I CB 1.628 39.230 38.000 -0.662 0.000 1.258 76 I HN 0.352 nan 8.210 nan 0.000 0.430 77 N N 2.435 121.042 118.700 -0.155 0.000 2.741 77 N HA -0.293 4.447 4.740 -0.000 0.000 0.250 77 N C -0.522 174.975 175.510 -0.021 0.000 1.115 77 N CA 0.711 53.701 53.050 -0.100 0.000 0.724 77 N CB -1.772 36.648 38.487 -0.110 0.000 1.090 77 N HN 0.599 nan 8.380 nan 0.000 0.558 78 Y N 1.186 121.423 120.300 -0.105 0.000 2.393 78 Y HA 0.260 4.810 4.550 -0.000 0.000 0.338 78 Y C 1.573 177.416 175.900 -0.095 0.000 1.029 78 Y CA 0.490 58.538 58.100 -0.087 0.000 1.239 78 Y CB 0.658 39.059 38.460 -0.098 0.000 1.170 78 Y HN 0.044 nan 8.280 nan 0.000 0.515 79 T N 3.850 117.940 114.554 -0.775 0.000 3.207 79 T HA 0.229 4.579 4.350 -0.000 0.000 0.229 79 T C -0.404 173.651 174.700 -1.074 0.000 0.999 79 T CA 0.646 62.338 62.100 -0.680 0.000 1.386 79 T CB -0.104 68.540 68.868 -0.372 0.000 1.130 79 T HN 0.601 nan 8.240 nan 0.000 0.435 80 c N -1.311 116.704 118.600 -0.975 0.000 3.295 80 c HA 0.680 5.250 4.570 -0.000 0.000 0.341 80 c C 0.768 174.750 174.090 -0.180 0.000 1.418 80 c CA -0.399 55.567 56.329 -0.605 0.000 1.240 80 c CB 1.108 43.462 42.510 -0.259 0.000 1.562 80 c HN 1.137 nan 8.230 nan 0.000 0.457 81 G N 0.513 109.339 108.800 0.042 0.000 2.527 81 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.227 81 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.227 81 G C -0.653 174.349 174.900 0.169 0.000 1.291 81 G CA -0.284 44.835 45.100 0.030 0.000 0.904 81 G HN 0.782 nan 8.290 nan 0.000 0.577 82 F N 1.997 122.095 119.950 0.247 0.000 2.496 82 F HA 0.461 4.988 4.527 -0.000 0.000 0.344 82 F C 1.888 177.866 175.800 0.297 0.000 1.155 82 F CA 0.260 58.410 58.000 0.250 0.000 1.302 82 F CB 0.429 39.535 39.000 0.175 0.000 1.159 82 F HN 0.472 nan 8.300 nan 0.000 0.595 83 R N 1.748 122.526 120.500 0.463 0.000 2.734 83 R HA 0.050 4.390 4.340 -0.000 0.000 0.266 83 R C 0.196 176.662 176.300 0.277 0.000 1.044 83 R CA -0.332 55.943 56.100 0.291 0.000 1.128 83 R CB 0.209 30.641 30.300 0.220 0.000 1.010 83 R HN 0.722 nan 8.270 nan 0.000 0.461 84 N N -0.718 118.095 118.700 0.187 0.000 2.514 84 N HA 0.023 4.763 4.740 -0.000 0.000 0.299 84 N C 0.243 175.655 175.510 -0.163 0.000 1.292 84 N CA -0.472 52.624 53.050 0.077 0.000 0.963 84 N CB 0.229 38.762 38.487 0.077 0.000 1.124 84 N HN 0.438 nan 8.380 nan 0.000 0.580 85 S N -3.074 112.455 115.700 -0.283 0.000 2.556 85 S HA 0.177 4.647 4.470 -0.000 0.000 0.216 85 S C -0.606 173.760 174.600 -0.391 0.000 0.970 85 S CA -0.492 57.309 58.200 -0.665 0.000 0.912 85 S CB -0.468 62.482 63.200 -0.417 0.000 0.790 85 S HN 0.475 nan 8.310 nan 0.000 0.504 86 D N 2.534 122.829 120.400 -0.175 0.000 2.210 86 D HA 0.535 5.174 4.640 -0.000 0.000 0.249 86 D C 0.141 176.421 176.300 -0.035 0.000 1.078 86 D CA -0.112 53.877 54.000 -0.018 0.000 0.875 86 D CB 0.856 41.685 40.800 0.048 0.000 1.175 86 D HN 0.132 nan 8.370 nan 0.000 0.440 87 R N 1.327 121.881 120.500 0.091 0.000 2.643 87 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 87 R C -0.876 175.622 176.300 0.330 0.000 1.037 87 R CA -0.812 55.360 56.100 0.119 0.000 0.894 87 R CB 1.933 32.230 30.300 -0.005 0.000 1.238 87 R HN 0.446 nan 8.270 nan 0.000 0.459 88 I N 2.056 122.803 120.570 0.296 0.000 2.412 88 I HA 0.414 4.584 4.170 -0.000 0.000 0.296 88 I C -1.126 175.211 176.117 0.368 0.000 0.987 88 I CA -0.853 60.675 61.300 0.380 0.000 1.180 88 I CB 1.017 39.208 38.000 0.317 0.000 1.340 88 I HN 0.436 nan 8.210 nan 0.000 0.455 89 L N 8.575 130.038 121.223 0.400 0.000 2.356 89 L HA 0.477 4.817 4.340 -0.000 0.000 0.277 89 L C -1.339 175.913 176.870 0.636 0.000 0.996 89 L CA -0.528 54.534 54.840 0.371 0.000 0.822 89 L CB 1.503 43.575 42.059 0.022 0.000 1.256 89 L HN 0.506 nan 8.230 nan 0.000 0.413 90 Y N 0.814 121.373 120.300 0.432 0.000 2.462 90 Y HA 0.862 5.412 4.550 -0.000 0.000 0.346 90 Y C -0.170 175.707 175.900 -0.038 0.000 0.976 90 Y CA -1.433 56.846 58.100 0.297 0.000 1.044 90 Y CB 1.283 39.907 38.460 0.274 0.000 1.230 90 Y HN 0.519 nan 8.280 nan 0.000 0.455 91 S N 0.241 115.685 115.700 -0.427 0.000 2.722 91 S HA 0.364 4.834 4.470 -0.000 0.000 0.292 91 S C 0.714 174.772 174.600 -0.904 0.000 1.135 91 S CA -0.210 57.367 58.200 -1.039 0.000 1.003 91 S CB 1.196 63.412 63.200 -1.640 0.000 1.067 91 S HN 0.926 nan 8.310 nan 0.000 0.546 92 S N -0.006 115.168 115.700 -0.877 0.000 2.474 92 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 92 S C 0.801 174.774 174.600 -1.046 0.000 0.997 92 S CA 0.892 58.566 58.200 -0.878 0.000 0.949 92 S CB -0.742 62.149 63.200 -0.516 0.000 0.766 92 S HN 0.891 nan 8.310 nan 0.000 0.517 93 D N -0.608 119.300 120.400 -0.821 0.000 2.388 93 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 93 D C -0.330 175.763 176.300 -0.344 0.000 1.133 93 D CA -0.720 52.964 54.000 -0.526 0.000 0.831 93 D CB -1.270 39.368 40.800 -0.270 0.000 0.962 93 D HN 0.603 nan 8.370 nan 0.000 0.502 94 W N 0.117 121.398 121.300 -0.033 0.000 4.949 94 W HA -0.217 4.443 4.660 -0.000 0.000 0.380 94 W C -0.569 175.990 176.519 0.067 0.000 1.446 94 W CA -0.481 56.894 57.345 0.050 0.000 0.869 94 W CB -2.363 27.145 29.460 0.079 0.000 2.591 94 W HN 0.056 nan 8.180 nan 0.000 1.398 95 L N 1.969 123.268 121.223 0.128 0.000 2.305 95 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 95 L C 0.766 177.878 176.870 0.403 0.000 1.085 95 L CA -0.885 54.103 54.840 0.247 0.000 0.813 95 L CB 0.441 42.677 42.059 0.296 0.000 1.157 95 L HN -0.094 nan 8.230 nan 0.000 0.436 96 I N 3.404 124.203 120.570 0.381 0.000 2.406 96 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 96 I C -0.572 175.747 176.117 0.337 0.000 0.999 96 I CA -0.567 60.984 61.300 0.419 0.000 1.124 96 I CB 1.268 39.442 38.000 0.290 0.000 1.289 96 I HN 0.403 nan 8.210 nan 0.000 0.441 97 Y N 4.530 125.001 120.300 0.285 0.000 2.630 97 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 97 Y C 0.160 176.173 175.900 0.189 0.000 1.051 97 Y CA -0.817 57.394 58.100 0.185 0.000 1.121 97 Y CB 2.116 40.632 38.460 0.093 0.000 1.299 97 Y HN 0.487 nan 8.280 nan 0.000 0.498 98 K N -0.716 119.850 120.400 0.277 0.000 2.443 98 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 98 K C -1.440 175.231 176.600 0.118 0.000 0.972 98 K CA -0.964 55.397 56.287 0.124 0.000 0.833 98 K CB 2.452 34.695 32.500 -0.428 0.000 1.317 98 K HN 0.524 nan 8.250 nan 0.000 0.441 99 T N -0.042 114.545 114.554 0.054 0.000 2.952 99 T HA 0.343 4.693 4.350 -0.000 0.000 0.305 99 T C -0.423 174.228 174.700 -0.083 0.000 1.064 99 T CA -0.356 61.657 62.100 -0.145 0.000 1.008 99 T CB 1.504 70.156 68.868 -0.361 0.000 1.078 99 T HN 0.807 nan 8.240 nan 0.000 0.459 100 T N -0.144 114.330 114.554 -0.133 0.000 3.170 100 T HA 0.278 4.628 4.350 -0.000 0.000 0.288 100 T C -0.045 174.585 174.700 -0.116 0.000 0.992 100 T CA -0.151 61.912 62.100 -0.060 0.000 0.909 100 T CB -0.045 68.817 68.868 -0.010 0.000 1.133 100 T HN 0.612 nan 8.240 nan 0.000 0.530 101 D N 0.152 120.447 120.400 -0.175 0.000 2.908 101 D HA 0.107 4.747 4.640 -0.000 0.000 0.361 101 D C 0.060 176.322 176.300 -0.065 0.000 1.416 101 D CA -0.642 53.292 54.000 -0.110 0.000 0.796 101 D CB -1.058 39.691 40.800 -0.086 0.000 1.185 101 D HN 0.329 nan 8.370 nan 0.000 0.451 102 H N 0.758 119.676 119.070 -0.253 0.000 2.756 102 H HA -0.248 4.308 4.556 -0.000 0.000 0.315 102 H C -0.332 174.885 175.328 -0.185 0.000 1.210 102 H CA 1.193 57.039 56.048 -0.336 0.000 1.150 102 H CB -1.827 27.902 29.762 -0.055 0.000 1.463 102 H HN 0.463 nan 8.280 nan 0.000 0.427 103 Y N -2.970 117.286 120.300 -0.074 0.000 4.272 103 Y HA -0.359 4.191 4.550 -0.000 0.000 0.232 103 Y C 1.654 177.403 175.900 -0.251 0.000 1.149 103 Y CA 1.266 59.255 58.100 -0.186 0.000 1.961 103 Y CB -2.230 36.381 38.460 0.252 0.000 1.611 103 Y HN 0.481 nan 8.280 nan 0.000 0.682 104 Q N 0.204 119.907 119.800 -0.163 0.000 2.061 104 Q HA 0.026 4.366 4.340 -0.000 0.000 0.195 104 Q C 1.177 177.021 176.000 -0.261 0.000 0.967 104 Q CA 1.566 57.309 55.803 -0.099 0.000 0.829 104 Q CB 0.274 28.984 28.738 -0.047 0.000 0.900 104 Q HN 0.605 nan 8.270 nan 0.000 0.450 105 T N -1.868 112.413 114.554 -0.456 0.000 2.907 105 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 105 T C -0.862 173.384 174.700 -0.757 0.000 1.043 105 T CA -0.810 61.030 62.100 -0.432 0.000 1.003 105 T CB 1.292 70.064 68.868 -0.161 0.000 1.084 105 T HN -0.035 nan 8.240 nan 0.000 0.483 106 F N 0.248 120.214 119.950 0.027 0.000 2.563 106 F HA 0.693 5.220 4.527 -0.000 0.000 0.316 106 F C 0.273 176.153 175.800 0.132 0.000 1.076 106 F CA -0.758 57.289 58.000 0.079 0.000 0.921 106 F CB 2.832 41.874 39.000 0.071 0.000 1.209 106 F HN 0.680 nan 8.300 nan 0.000 0.462 107 T N 0.986 115.714 114.554 0.290 0.000 2.881 107 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 107 T C -0.824 173.797 174.700 -0.133 0.000 1.000 107 T CA -1.038 61.105 62.100 0.072 0.000 0.978 107 T CB 1.791 70.630 68.868 -0.048 0.000 0.997 107 T HN 0.524 nan 8.240 nan 0.000 0.443 108 K N 2.837 122.976 120.400 -0.434 0.000 2.322 108 K HA 0.391 4.711 4.320 -0.000 0.000 0.283 108 K C 0.675 177.070 176.600 -0.342 0.000 1.042 108 K CA -0.365 55.424 56.287 -0.831 0.000 0.958 108 K CB 0.181 32.234 32.500 -0.744 0.000 0.984 108 K HN 0.746 nan 8.250 nan 0.000 0.473 109 I N -0.037 120.388 120.570 -0.242 0.000 4.439 109 I HA 0.357 4.527 4.170 -0.000 0.000 0.331 109 I C -0.059 176.035 176.117 -0.039 0.000 1.345 109 I CA -0.730 60.508 61.300 -0.102 0.000 1.193 109 I CB 0.425 38.390 38.000 -0.057 0.000 1.221 109 I HN 0.298 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.482 120.500 -0.031 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.116 56.100 0.027 0.000 0.921 110 R CB 0.000 30.349 30.300 0.082 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535