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 3kaa_1_B DATA FIRST_RESID 5 DATA SEQUENCE DGYKVEVGKN AYLPcSYTLP TSGTLVPMcW GKGFcPWSQc TNELLRTDER DATA SEQUENCE NVTYQKSSRY QLKGDLNKGD VSLIIKNVTL DDHGTYccRI QFPGLMNDKK DATA SEQUENCE LELKLDIKA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.281 176.300 -0.032 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 5 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 6 G N -0.841 107.897 108.800 -0.103 0.000 2.515 6 G HA2 0.069 4.027 3.960 -0.003 0.000 0.686 6 G HA3 0.069 4.027 3.960 -0.003 0.000 0.686 6 G C -1.529 173.303 174.900 -0.113 0.000 1.274 6 G CA -0.867 44.161 45.100 -0.121 0.000 0.874 6 G HN 0.240 nan 8.290 nan 0.000 0.631 7 Y N 1.343 121.689 120.300 0.076 0.000 2.436 7 Y HA 0.401 4.949 4.550 -0.003 0.000 0.336 7 Y C 1.432 177.372 175.900 0.066 0.000 1.049 7 Y CA 0.036 58.176 58.100 0.068 0.000 1.294 7 Y CB 0.878 39.381 38.460 0.070 0.000 1.179 7 Y HN 0.368 nan 8.280 nan 0.000 0.520 8 K N 3.086 123.613 120.400 0.212 0.000 2.258 8 K HA 0.554 4.872 4.320 -0.003 0.000 0.284 8 K C -0.923 175.751 176.600 0.123 0.000 1.051 8 K CA -0.633 55.735 56.287 0.134 0.000 0.923 8 K CB 1.586 34.142 32.500 0.093 0.000 1.046 8 K HN 0.427 nan 8.250 nan 0.000 0.474 9 V N 2.525 122.499 119.914 0.099 0.000 2.924 9 V HA 0.158 4.276 4.120 -0.003 0.000 0.300 9 V C -1.359 174.768 176.094 0.055 0.000 1.227 9 V CA -0.722 61.623 62.300 0.075 0.000 0.954 9 V CB 2.045 33.909 31.823 0.068 0.000 1.055 9 V HN 0.814 nan 8.190 nan 0.000 0.429 10 E N 3.304 123.528 120.200 0.040 0.000 2.349 10 E HA 0.477 4.825 4.350 -0.003 0.000 0.265 10 E C -0.244 176.370 176.600 0.023 0.000 1.064 10 E CA -0.504 55.914 56.400 0.030 0.000 0.886 10 E CB 1.727 31.441 29.700 0.023 0.000 1.036 10 E HN 0.817 nan 8.360 nan 0.000 0.413 11 V N 0.137 120.064 119.914 0.023 0.000 2.763 11 V HA 0.336 4.454 4.120 -0.003 0.000 0.306 11 V C 1.239 177.335 176.094 0.003 0.000 1.059 11 V CA 0.455 62.765 62.300 0.017 0.000 1.138 11 V CB 0.138 31.974 31.823 0.022 0.000 0.940 11 V HN 0.997 nan 8.190 nan 0.000 0.489 12 G N 2.259 111.054 108.800 -0.009 0.000 2.217 12 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.246 12 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.246 12 G C 0.381 175.261 174.900 -0.033 0.000 0.990 12 G CA 0.287 45.374 45.100 -0.021 0.000 0.627 12 G HN 0.818 nan 8.290 nan 0.000 0.522 13 K N 0.468 120.850 120.400 -0.031 0.000 2.646 13 K HA 0.528 4.846 4.320 -0.003 0.000 0.270 13 K C 0.205 176.750 176.600 -0.091 0.000 1.026 13 K CA -0.749 55.514 56.287 -0.040 0.000 1.043 13 K CB -0.016 32.478 32.500 -0.011 0.000 1.383 13 K HN 0.191 nan 8.250 nan 0.000 0.513 14 N N -0.263 118.360 118.700 -0.128 0.000 2.417 14 N HA 0.408 5.146 4.740 -0.003 0.000 0.300 14 N C -0.892 174.386 175.510 -0.385 0.000 1.102 14 N CA -0.487 52.387 53.050 -0.293 0.000 0.886 14 N CB 1.629 39.875 38.487 -0.401 0.000 1.203 14 N HN 0.560 nan 8.380 nan 0.000 0.496 15 A N 1.428 123.977 122.820 -0.452 0.000 2.303 15 A HA 0.634 4.952 4.320 -0.003 0.000 0.317 15 A C -1.363 175.836 177.584 -0.642 0.000 1.149 15 A CA -0.352 51.448 52.037 -0.394 0.000 0.822 15 A CB 0.243 19.084 19.000 -0.265 0.000 1.131 15 A HN 0.621 nan 8.150 nan 0.000 0.493 16 Y N 1.239 121.390 120.300 -0.248 0.000 2.332 16 Y HA 0.455 5.004 4.550 -0.002 0.000 0.326 16 Y C -0.507 175.164 175.900 -0.381 0.000 0.978 16 Y CA -0.363 57.562 58.100 -0.292 0.000 1.205 16 Y CB 1.722 40.025 38.460 -0.263 0.000 1.131 16 Y HN 0.484 nan 8.280 nan 0.000 0.462 17 L N 6.501 127.601 121.223 -0.206 0.000 2.313 17 L HA 0.496 4.834 4.340 -0.003 0.000 0.273 17 L C -2.666 174.240 176.870 0.060 0.000 1.028 17 L CA -2.018 52.745 54.840 -0.128 0.000 0.871 17 L CB 0.968 42.860 42.059 -0.278 0.000 1.242 17 L HN 0.325 nan 8.230 nan 0.000 0.434 18 P HA 0.171 nan 4.420 nan 0.000 0.276 18 P C -0.709 176.765 177.300 0.290 0.000 1.230 18 P CA -0.322 62.876 63.100 0.164 0.000 0.776 18 P CB 1.127 32.885 31.700 0.098 0.000 0.888 19 c N 2.737 121.511 118.600 0.290 0.000 3.113 19 c HA 0.684 5.252 4.570 -0.003 0.000 0.376 19 c C -1.217 172.992 174.090 0.198 0.000 1.077 19 c CA 0.155 56.634 56.329 0.250 0.000 1.253 19 c CB 0.450 43.123 42.510 0.272 0.000 1.637 19 c HN 0.637 nan 8.230 nan 0.000 0.535 20 S N 2.341 118.135 115.700 0.157 0.000 2.596 20 S HA 0.861 5.329 4.470 -0.003 0.000 0.270 20 S C -1.703 173.023 174.600 0.210 0.000 1.155 20 S CA -0.559 57.726 58.200 0.142 0.000 0.827 20 S CB 1.698 64.938 63.200 0.067 0.000 1.130 20 S HN 1.101 nan 8.310 nan 0.000 0.467 21 Y N -1.422 118.914 120.300 0.060 0.000 2.534 21 Y HA 0.745 5.293 4.550 -0.004 0.000 0.345 21 Y C -0.343 175.630 175.900 0.121 0.000 1.031 21 Y CA -0.951 57.216 58.100 0.111 0.000 1.022 21 Y CB 0.947 39.469 38.460 0.103 0.000 1.292 21 Y HN 0.519 nan 8.280 nan 0.000 0.459 22 T N 4.417 119.088 114.554 0.196 0.000 2.769 22 T HA 0.212 4.560 4.350 -0.003 0.000 0.293 22 T C -0.436 174.344 174.700 0.133 0.000 0.931 22 T CA -0.337 61.808 62.100 0.074 0.000 1.139 22 T CB -0.324 68.593 68.868 0.081 0.000 0.881 22 T HN 0.645 nan 8.240 nan 0.000 0.532 23 L N 9.744 130.938 121.223 -0.048 0.000 2.462 23 L HA 0.339 4.677 4.340 -0.003 0.000 0.272 23 L C -1.435 175.511 176.870 0.127 0.000 1.166 23 L CA -1.306 53.552 54.840 0.030 0.000 0.880 23 L CB 0.195 42.211 42.059 -0.071 0.000 1.142 23 L HN 0.596 nan 8.230 nan 0.000 0.473 24 P HA 0.085 nan 4.420 nan 0.000 0.271 24 P C 0.465 177.819 177.300 0.090 0.000 1.233 24 P CA -0.142 63.056 63.100 0.163 0.000 0.789 24 P CB 0.206 32.029 31.700 0.206 0.000 0.951 25 T N -3.351 111.241 114.554 0.064 0.000 2.995 25 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 25 T C 1.620 176.343 174.700 0.039 0.000 1.091 25 T CA 1.180 63.304 62.100 0.040 0.000 1.128 25 T CB -0.978 67.906 68.868 0.026 0.000 0.891 25 T HN 0.485 nan 8.240 nan 0.000 0.492 26 S N 0.539 116.270 115.700 0.050 0.000 2.561 26 S HA 0.355 4.823 4.470 -0.003 0.000 0.225 26 S C 2.179 176.805 174.600 0.043 0.000 0.977 26 S CA 0.556 58.782 58.200 0.043 0.000 0.926 26 S CB -0.877 62.350 63.200 0.046 0.000 0.769 26 S HN 1.074 nan 8.310 nan 0.000 0.533 27 G N 1.502 110.332 108.800 0.051 0.000 2.435 27 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.245 27 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.245 27 G C 0.516 175.450 174.900 0.057 0.000 1.073 27 G CA 0.734 45.862 45.100 0.047 0.000 0.638 27 G HN 1.424 nan 8.290 nan 0.000 0.521 28 T N 0.619 115.207 114.554 0.057 0.000 2.946 28 T HA 0.455 4.803 4.350 -0.003 0.000 0.312 28 T C 0.679 175.427 174.700 0.081 0.000 1.066 28 T CA -0.003 62.130 62.100 0.055 0.000 1.138 28 T CB 1.008 69.900 68.868 0.041 0.000 1.014 28 T HN 0.696 nan 8.240 nan 0.000 0.544 29 L N 2.913 124.180 121.223 0.074 0.000 2.331 29 L HA 0.354 4.692 4.340 -0.003 0.000 0.278 29 L C 0.323 177.209 176.870 0.027 0.000 1.106 29 L CA -1.079 53.827 54.840 0.110 0.000 0.824 29 L CB 0.979 43.099 42.059 0.101 0.000 1.142 29 L HN 0.512 nan 8.230 nan 0.000 0.443 30 V N 4.816 124.704 119.914 -0.043 0.000 2.530 30 V HA 0.178 4.296 4.120 -0.003 0.000 0.282 30 V C -1.815 174.056 176.094 -0.372 0.000 1.048 30 V CA -1.291 60.813 62.300 -0.326 0.000 0.997 30 V CB 0.896 32.262 31.823 -0.761 0.000 0.987 30 V HN 0.638 nan 8.190 nan 0.000 0.477 31 P HA 0.523 nan 4.420 nan 0.000 0.273 31 P C -0.559 176.556 177.300 -0.308 0.000 1.250 31 P CA -0.413 62.554 63.100 -0.221 0.000 0.793 31 P CB 0.707 32.315 31.700 -0.154 0.000 1.011 32 M N -1.158 118.313 119.600 -0.216 0.000 3.643 32 M HA 0.657 5.135 4.480 -0.003 0.000 0.321 32 M C -2.021 174.191 176.300 -0.146 0.000 1.394 32 M CA -0.928 54.226 55.300 -0.243 0.000 0.893 32 M CB 0.708 33.116 32.600 -0.320 0.000 1.901 32 M HN 0.516 nan 8.290 nan 0.000 0.513 33 c N -2.606 115.883 118.600 -0.184 0.000 3.279 33 c HA 0.802 5.370 4.570 -0.003 0.000 0.386 33 c C -2.137 171.866 174.090 -0.144 0.000 1.081 33 c CA -0.902 55.383 56.329 -0.074 0.000 1.192 33 c CB -0.180 42.305 42.510 -0.042 0.000 1.552 33 c HN 1.020 nan 8.230 nan 0.000 0.559 34 W N 1.326 122.629 121.300 0.005 0.000 2.438 34 W HA 0.621 5.280 4.660 -0.002 0.000 0.324 34 W C 0.600 177.125 176.519 0.009 0.000 1.119 34 W CA 0.639 57.995 57.345 0.018 0.000 1.221 34 W CB 2.136 31.605 29.460 0.016 0.000 1.253 34 W HN 1.242 nan 8.180 nan 0.000 0.555 35 G N 2.506 111.467 108.800 0.268 0.000 2.711 35 G HA2 0.267 4.225 3.960 -0.003 0.000 0.288 35 G HA3 0.267 4.225 3.960 -0.003 0.000 0.288 35 G C -1.654 173.319 174.900 0.122 0.000 1.451 35 G CA -1.112 44.071 45.100 0.138 0.000 1.186 35 G HN 0.349 nan 8.290 nan 0.000 0.560 36 K N 1.883 122.301 120.400 0.031 0.000 2.351 36 K HA 0.502 4.820 4.320 -0.003 0.000 0.287 36 K C 0.492 176.982 176.600 -0.184 0.000 1.068 36 K CA 0.883 57.029 56.287 -0.235 0.000 0.998 36 K CB -0.113 32.236 32.500 -0.250 0.000 0.968 36 K HN 1.275 nan 8.250 nan 0.000 0.464 37 G N 3.462 112.152 108.800 -0.183 0.000 2.317 37 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.445 37 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.445 37 G C -1.021 173.909 174.900 0.051 0.000 1.486 37 G CA -1.181 43.901 45.100 -0.030 0.000 0.991 37 G HN 0.421 nan 8.290 nan 0.000 0.660 38 F N -0.079 119.858 119.950 -0.022 0.000 2.642 38 F HA 0.211 4.735 4.527 -0.004 0.000 0.371 38 F C 1.849 177.658 175.800 0.015 0.000 1.120 38 F CA 0.668 58.673 58.000 0.008 0.000 1.331 38 F CB 0.504 39.510 39.000 0.010 0.000 1.044 38 F HN 0.528 nan 8.300 nan 0.000 0.594 39 c N 7.717 126.398 118.600 0.135 0.000 2.657 39 c HA 0.117 4.685 4.570 -0.003 0.000 0.404 39 c C -0.581 173.592 174.090 0.138 0.000 1.369 39 c CA -1.552 54.830 56.329 0.089 0.000 1.665 39 c CB -0.969 41.560 42.510 0.031 0.000 2.453 39 c HN 0.622 nan 8.230 nan 0.000 0.599 40 P HA 0.020 nan 4.420 nan 0.000 0.215 40 P C 0.512 177.958 177.300 0.243 0.000 1.173 40 P CA 1.187 64.386 63.100 0.165 0.000 0.663 40 P CB 0.223 32.006 31.700 0.138 0.000 0.720 41 W N -1.425 119.875 121.300 0.000 0.000 1.686 41 W HA 0.359 5.017 4.660 -0.004 0.000 0.209 41 W C -0.612 175.899 176.519 -0.012 0.000 0.828 41 W CA 0.378 57.721 57.345 -0.003 0.000 0.960 41 W CB 0.535 29.993 29.460 -0.004 0.000 0.883 41 W HN 0.135 nan 8.180 nan 0.000 0.533 42 S N 1.564 117.300 115.700 0.061 0.000 2.626 42 S HA 0.438 4.906 4.470 -0.003 0.000 0.275 42 S C -0.389 174.193 174.600 -0.029 0.000 1.175 42 S CA 0.066 58.225 58.200 -0.069 0.000 0.982 42 S CB 0.470 63.657 63.200 -0.023 0.000 1.093 42 S HN 0.255 nan 8.310 nan 0.000 0.472 43 Q N 1.219 120.974 119.800 -0.075 0.000 0.968 43 Q HA -0.239 4.099 4.340 -0.003 0.000 0.349 43 Q C -0.633 175.337 176.000 -0.050 0.000 1.042 43 Q CA 1.413 57.173 55.803 -0.072 0.000 0.517 43 Q CB -1.320 27.378 28.738 -0.067 0.000 5.043 43 Q HN 0.856 nan 8.270 nan 0.000 0.448 44 c N 0.798 119.367 118.600 -0.051 0.000 2.435 44 c HA 0.689 5.257 4.570 -0.003 0.000 0.333 44 c C 0.344 174.420 174.090 -0.023 0.000 1.202 44 c CA -0.026 56.283 56.329 -0.032 0.000 1.830 44 c CB 1.027 43.518 42.510 -0.032 0.000 2.326 44 c HN 0.639 nan 8.230 nan 0.000 0.507 45 T N 0.001 114.554 114.554 -0.001 0.000 2.829 45 T HA 0.430 4.778 4.350 -0.003 0.000 0.282 45 T C -0.038 174.658 174.700 -0.008 0.000 0.990 45 T CA -0.350 61.748 62.100 -0.002 0.000 1.028 45 T CB 0.488 69.366 68.868 0.018 0.000 0.951 45 T HN 0.708 nan 8.240 nan 0.000 0.460 46 N N 0.389 119.078 118.700 -0.019 0.000 2.758 46 N HA -0.168 4.570 4.740 -0.003 0.000 0.248 46 N C -0.205 175.299 175.510 -0.009 0.000 1.076 46 N CA 0.907 53.948 53.050 -0.015 0.000 0.696 46 N CB -1.354 37.119 38.487 -0.023 0.000 0.979 46 N HN 0.981 nan 8.380 nan 0.000 0.550 47 E N 0.566 120.746 120.200 -0.034 0.000 2.606 47 E HA -0.064 4.284 4.350 -0.003 0.000 0.248 47 E C 1.054 177.716 176.600 0.104 0.000 1.005 47 E CA 0.228 56.617 56.400 -0.019 0.000 0.946 47 E CB 0.283 29.866 29.700 -0.196 0.000 0.928 47 E HN 0.413 nan 8.360 nan 0.000 0.494 48 L N 4.357 125.625 121.223 0.074 0.000 2.200 48 L HA 0.249 4.587 4.340 -0.003 0.000 0.200 48 L C 0.767 177.688 176.870 0.086 0.000 1.072 48 L CA 0.214 54.981 54.840 -0.121 0.000 0.787 48 L CB 0.096 41.834 42.059 -0.536 0.000 0.957 48 L HN 0.506 nan 8.230 nan 0.000 0.459 49 L N -0.402 120.954 121.223 0.221 0.000 2.472 49 L HA 0.515 4.853 4.340 -0.003 0.000 0.260 49 L C -1.171 175.879 176.870 0.299 0.000 0.963 49 L CA -0.593 54.401 54.840 0.258 0.000 0.829 49 L CB 2.622 44.789 42.059 0.179 0.000 1.348 49 L HN -0.020 nan 8.230 nan 0.000 0.408 50 R N 2.000 122.656 120.500 0.261 0.000 2.575 50 R HA 0.545 4.883 4.340 -0.003 0.000 0.293 50 R C -1.361 175.012 176.300 0.121 0.000 0.983 50 R CA -0.308 55.894 56.100 0.170 0.000 0.887 50 R CB 2.253 32.645 30.300 0.154 0.000 1.184 50 R HN 0.668 nan 8.270 nan 0.000 0.445 51 T N 1.644 116.240 114.554 0.069 0.000 2.928 51 T HA 0.214 4.562 4.350 -0.003 0.000 0.284 51 T C -0.627 174.078 174.700 0.009 0.000 1.008 51 T CA -0.389 61.739 62.100 0.047 0.000 1.057 51 T CB 1.286 70.179 68.868 0.043 0.000 1.018 51 T HN 0.637 nan 8.240 nan 0.000 0.493 52 D N -0.158 120.251 120.400 0.014 0.000 2.466 52 D HA 0.292 4.930 4.640 -0.003 0.000 0.271 52 D C 1.109 177.403 176.300 -0.010 0.000 1.193 52 D CA -0.212 53.787 54.000 -0.002 0.000 1.103 52 D CB 0.894 41.701 40.800 0.012 0.000 1.184 52 D HN 0.710 nan 8.370 nan 0.000 0.593 53 E N -0.640 119.558 120.200 -0.003 0.000 2.489 53 E HA 0.147 4.495 4.350 -0.003 0.000 0.204 53 E C 1.300 177.912 176.600 0.020 0.000 1.006 53 E CA 0.033 56.436 56.400 0.005 0.000 0.936 53 E CB 0.947 30.646 29.700 -0.002 0.000 1.002 53 E HN 0.239 nan 8.360 nan 0.000 0.488 54 R N -0.111 120.401 120.500 0.019 0.000 2.167 54 R HA 0.277 4.615 4.340 -0.003 0.000 0.195 54 R C 0.842 177.158 176.300 0.027 0.000 1.027 54 R CA 0.159 56.272 56.100 0.022 0.000 1.114 54 R CB 0.163 30.474 30.300 0.018 0.000 1.075 54 R HN -0.057 nan 8.270 nan 0.000 0.538 55 N N -1.105 117.612 118.700 0.028 0.000 3.387 55 N HA 0.165 4.903 4.740 -0.003 0.000 0.294 55 N C -1.627 173.907 175.510 0.039 0.000 1.519 55 N CA -0.632 52.438 53.050 0.033 0.000 0.875 55 N CB 1.439 39.942 38.487 0.026 0.000 1.657 55 N HN -0.162 nan 8.380 nan 0.000 0.527 56 V N 1.513 121.453 119.914 0.043 0.000 2.529 56 V HA 0.172 4.290 4.120 -0.003 0.000 0.292 56 V C 1.123 177.247 176.094 0.050 0.000 1.028 56 V CA 0.508 62.840 62.300 0.053 0.000 1.074 56 V CB 0.602 32.455 31.823 0.049 0.000 0.958 56 V HN 0.752 nan 8.190 nan 0.000 0.481 57 T N 3.122 117.718 114.554 0.070 0.000 3.065 57 T HA 0.081 4.429 4.350 -0.003 0.000 0.234 57 T C 0.253 175.022 174.700 0.116 0.000 1.017 57 T CA 0.684 62.834 62.100 0.083 0.000 1.292 57 T CB -0.078 68.842 68.868 0.086 0.000 1.005 57 T HN 0.553 nan 8.240 nan 0.000 0.423 58 Y N 1.912 122.226 120.300 0.024 0.000 2.298 58 Y HA 0.485 5.033 4.550 -0.003 0.000 0.329 58 Y C 0.027 175.950 175.900 0.039 0.000 1.293 58 Y CA -0.753 57.363 58.100 0.026 0.000 1.388 58 Y CB 0.592 39.064 38.460 0.021 0.000 1.309 58 Y HN 0.184 nan 8.280 nan 0.000 0.544 59 Q N 4.292 123.547 119.800 -0.908 0.000 2.536 59 Q HA 0.143 4.481 4.340 -0.003 0.000 0.231 59 Q C -0.369 175.194 176.000 -0.728 0.000 0.811 59 Q CA -0.426 55.055 55.803 -0.537 0.000 0.966 59 Q CB 1.217 29.816 28.738 -0.232 0.000 1.512 59 Q HN 0.880 nan 8.270 nan 0.000 0.456 60 K N 0.999 121.143 120.400 -0.426 0.000 1.991 60 K HA 0.164 4.482 4.320 -0.003 0.000 0.207 60 K C -0.040 176.575 176.600 0.025 0.000 1.045 60 K CA 1.219 57.425 56.287 -0.135 0.000 0.937 60 K CB 0.364 32.935 32.500 0.119 0.000 0.720 60 K HN 0.460 nan 8.250 nan 0.000 0.438 61 S N -1.113 114.698 115.700 0.184 0.000 2.661 61 S HA 0.101 4.569 4.470 -0.003 0.000 0.285 61 S C 0.186 174.800 174.600 0.024 0.000 1.138 61 S CA -0.514 57.743 58.200 0.095 0.000 0.855 61 S CB 1.813 65.064 63.200 0.085 0.000 1.136 61 S HN 0.375 nan 8.310 nan 0.000 0.484 62 S N 0.660 116.327 115.700 -0.055 0.000 2.555 62 S HA 0.005 4.473 4.470 -0.003 0.000 0.230 62 S C 1.416 175.927 174.600 -0.148 0.000 0.978 62 S CA 0.274 58.428 58.200 -0.078 0.000 0.934 62 S CB -0.204 62.953 63.200 -0.071 0.000 0.766 62 S HN 0.553 nan 8.310 nan 0.000 0.533 63 R N 0.258 120.594 120.500 -0.274 0.000 2.073 63 R HA 0.008 4.346 4.340 -0.003 0.000 0.234 63 R C -0.150 175.867 176.300 -0.472 0.000 1.134 63 R CA 0.968 56.788 56.100 -0.467 0.000 0.952 63 R CB -0.352 29.486 30.300 -0.770 0.000 0.850 63 R HN 0.538 nan 8.270 nan 0.000 0.433 64 Y N 1.631 121.864 120.300 -0.112 0.000 2.393 64 Y HA 0.189 4.738 4.550 -0.001 0.000 0.338 64 Y C 0.342 176.157 175.900 -0.142 0.000 1.029 64 Y CA -0.255 57.753 58.100 -0.153 0.000 1.239 64 Y CB 0.546 38.931 38.460 -0.125 0.000 1.170 64 Y HN -0.013 nan 8.280 nan 0.000 0.515 65 Q N 2.379 122.146 119.800 -0.055 0.000 2.484 65 Q HA 0.590 4.928 4.340 -0.003 0.000 0.285 65 Q C -1.304 174.655 176.000 -0.067 0.000 1.097 65 Q CA -1.162 54.607 55.803 -0.055 0.000 0.802 65 Q CB 2.727 31.422 28.738 -0.072 0.000 1.444 65 Q HN 0.614 nan 8.270 nan 0.000 0.429 66 L N 2.427 123.638 121.223 -0.020 0.000 2.264 66 L HA 0.278 4.616 4.340 -0.003 0.000 0.287 66 L C 0.805 177.681 176.870 0.009 0.000 1.039 66 L CA -0.101 54.744 54.840 0.008 0.000 0.829 66 L CB 0.511 42.603 42.059 0.055 0.000 1.211 66 L HN 0.682 nan 8.230 nan 0.000 0.427 67 K N 1.506 121.909 120.400 0.006 0.000 2.404 67 K HA 0.199 4.517 4.320 -0.003 0.000 0.194 67 K C 0.521 177.141 176.600 0.033 0.000 1.023 67 K CA -0.064 56.236 56.287 0.020 0.000 1.094 67 K CB 0.542 33.063 32.500 0.035 0.000 0.841 67 K HN 0.511 nan 8.250 nan 0.000 0.523 68 G N 0.796 109.625 108.800 0.049 0.000 2.388 68 G HA2 0.112 4.070 3.960 -0.003 0.000 0.330 68 G HA3 0.112 4.070 3.960 -0.003 0.000 0.330 68 G C -1.558 173.374 174.900 0.052 0.000 1.142 68 G CA -0.569 44.565 45.100 0.057 0.000 0.908 68 G HN 0.176 nan 8.290 nan 0.000 0.473 69 D N 2.062 122.483 120.400 0.034 0.000 2.346 69 D HA 0.053 4.691 4.640 -0.003 0.000 0.260 69 D C 1.662 177.983 176.300 0.034 0.000 1.252 69 D CA -0.223 53.794 54.000 0.027 0.000 0.895 69 D CB 0.815 41.621 40.800 0.011 0.000 1.097 69 D HN 0.177 nan 8.370 nan 0.000 0.489 70 L N 3.466 124.722 121.223 0.054 0.000 2.042 70 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 70 L C 1.580 178.481 176.870 0.051 0.000 1.076 70 L CA 0.733 55.620 54.840 0.078 0.000 0.749 70 L CB -0.349 41.762 42.059 0.087 0.000 0.893 70 L HN 0.415 nan 8.230 nan 0.000 0.432 71 N N 0.575 119.293 118.700 0.030 0.000 2.666 71 N HA -0.113 4.625 4.740 -0.003 0.000 0.194 71 N C 1.013 176.514 175.510 -0.016 0.000 1.220 71 N CA 0.861 53.921 53.050 0.016 0.000 0.928 71 N CB 0.016 38.512 38.487 0.014 0.000 0.997 71 N HN 0.514 nan 8.380 nan 0.000 0.447 72 K N -1.851 118.520 120.400 -0.048 0.000 2.502 72 K HA 0.234 4.552 4.320 -0.003 0.000 0.211 72 K C 0.808 177.275 176.600 -0.222 0.000 1.259 72 K CA 0.468 56.698 56.287 -0.095 0.000 0.983 72 K CB 1.454 33.917 32.500 -0.061 0.000 1.054 72 K HN 0.056 nan 8.250 nan 0.000 0.572 73 G N 2.283 110.919 108.800 -0.273 0.000 2.184 73 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.206 73 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.206 73 G C -0.586 174.183 174.900 -0.217 0.000 0.995 73 G CA -0.051 44.657 45.100 -0.654 0.000 0.651 73 G HN 0.278 nan 8.290 nan 0.000 0.511 74 D N 0.859 121.228 120.400 -0.051 0.000 2.317 74 D HA 0.467 5.105 4.640 -0.003 0.000 0.252 74 D C 1.272 177.654 176.300 0.136 0.000 1.174 74 D CA 0.557 54.586 54.000 0.049 0.000 0.866 74 D CB 1.330 42.150 40.800 0.033 0.000 1.127 74 D HN 0.793 nan 8.370 nan 0.000 0.467 75 V N 0.789 120.832 119.914 0.215 0.000 3.111 75 V HA 0.326 4.444 4.120 -0.003 0.000 0.343 75 V C 0.325 176.687 176.094 0.448 0.000 1.417 75 V CA -0.701 61.786 62.300 0.312 0.000 1.142 75 V CB -0.318 31.692 31.823 0.312 0.000 1.114 75 V HN 0.326 nan 8.190 nan 0.000 0.520 76 S N 2.320 118.195 115.700 0.291 0.000 2.546 76 S HA 0.451 4.919 4.470 -0.003 0.000 0.290 76 S C -0.307 174.302 174.600 0.016 0.000 1.290 76 S CA 0.236 58.571 58.200 0.225 0.000 1.069 76 S CB 1.195 64.466 63.200 0.118 0.000 0.846 76 S HN 0.530 nan 8.310 nan 0.000 0.495 77 L N 3.812 124.825 121.223 -0.350 0.000 2.344 77 L HA 0.716 5.054 4.340 -0.003 0.000 0.272 77 L C -0.539 176.062 176.870 -0.447 0.000 1.035 77 L CA -0.363 54.075 54.840 -0.670 0.000 0.807 77 L CB 1.301 42.354 42.059 -1.677 0.000 1.237 77 L HN 0.719 nan 8.230 nan 0.000 0.442 78 I N 4.736 125.091 120.570 -0.357 0.000 2.478 78 I HA 0.449 4.616 4.170 -0.003 0.000 0.287 78 I C -1.331 174.584 176.117 -0.336 0.000 1.042 78 I CA -0.463 60.618 61.300 -0.364 0.000 1.067 78 I CB 1.184 39.010 38.000 -0.290 0.000 1.233 78 I HN 0.500 nan 8.210 nan 0.000 0.431 79 I N 8.260 128.607 120.570 -0.372 0.000 2.307 79 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 79 I C -0.047 175.871 176.117 -0.331 0.000 1.021 79 I CA -0.702 60.404 61.300 -0.323 0.000 1.224 79 I CB 0.943 38.811 38.000 -0.220 0.000 1.376 79 I HN 0.447 nan 8.210 nan 0.000 0.470 80 K N 4.929 125.138 120.400 -0.318 0.000 2.202 80 K HA 0.284 4.602 4.320 -0.003 0.000 0.264 80 K C 0.134 176.612 176.600 -0.204 0.000 1.010 80 K CA -0.571 55.566 56.287 -0.251 0.000 0.940 80 K CB 0.301 32.674 32.500 -0.211 0.000 0.983 80 K HN 0.544 nan 8.250 nan 0.000 0.475 81 N N -0.335 118.273 118.700 -0.153 0.000 2.705 81 N HA -0.197 4.541 4.740 -0.003 0.000 0.255 81 N C -0.236 175.216 175.510 -0.097 0.000 1.008 81 N CA 0.149 53.135 53.050 -0.108 0.000 0.742 81 N CB -1.061 37.368 38.487 -0.096 0.000 0.906 81 N HN 0.367 nan 8.380 nan 0.000 0.541 82 V N 0.684 120.541 119.914 -0.095 0.000 2.694 82 V HA 0.127 4.245 4.120 -0.003 0.000 0.306 82 V C 1.160 177.245 176.094 -0.015 0.000 1.054 82 V CA 1.029 63.294 62.300 -0.057 0.000 1.161 82 V CB 0.810 32.608 31.823 -0.043 0.000 0.916 82 V HN 0.451 nan 8.190 nan 0.000 0.490 83 T N 4.468 119.028 114.554 0.010 0.000 2.937 83 T HA 0.508 4.856 4.350 -0.003 0.000 0.283 83 T C 0.879 175.625 174.700 0.076 0.000 1.012 83 T CA -0.239 61.880 62.100 0.032 0.000 0.997 83 T CB 1.309 70.192 68.868 0.025 0.000 1.136 83 T HN 0.693 nan 8.240 nan 0.000 0.551 84 L N -0.330 120.945 121.223 0.087 0.000 2.353 84 L HA 0.135 4.473 4.340 -0.003 0.000 0.220 84 L C 1.458 178.467 176.870 0.231 0.000 1.133 84 L CA 1.169 56.097 54.840 0.147 0.000 0.798 84 L CB -1.760 40.364 42.059 0.108 0.000 0.922 84 L HN 0.769 nan 8.230 nan 0.000 0.445 85 D N -2.109 118.364 120.400 0.121 0.000 2.328 85 D HA -0.077 4.561 4.640 -0.003 0.000 0.226 85 D C 1.076 177.359 176.300 -0.029 0.000 1.066 85 D CA 0.214 54.237 54.000 0.039 0.000 0.861 85 D CB -0.369 40.447 40.800 0.028 0.000 0.912 85 D HN 0.265 nan 8.370 nan 0.000 0.521 86 D N 0.343 120.783 120.400 0.066 0.000 2.333 86 D HA -0.060 4.578 4.640 -0.003 0.000 0.208 86 D C 0.779 177.172 176.300 0.156 0.000 0.984 86 D CA 0.137 54.215 54.000 0.131 0.000 0.873 86 D CB -0.289 40.615 40.800 0.174 0.000 0.935 86 D HN 0.578 nan 8.370 nan 0.000 0.521 87 H N 0.110 119.267 119.070 0.145 0.000 2.948 87 H HA 0.383 4.937 4.556 -0.004 0.000 0.351 87 H C 0.636 176.028 175.328 0.107 0.000 1.079 87 H CA 0.856 56.991 56.048 0.145 0.000 1.407 87 H CB 0.792 30.613 29.762 0.098 0.000 1.373 87 H HN 0.136 nan 8.280 nan 0.000 0.605 88 G N 1.792 110.705 108.800 0.188 0.000 2.357 88 G HA2 0.015 3.973 3.960 -0.003 0.000 0.289 88 G HA3 0.015 3.973 3.960 -0.003 0.000 0.289 88 G C -1.252 173.668 174.900 0.035 0.000 1.302 88 G CA -0.406 44.725 45.100 0.051 0.000 0.936 88 G HN 0.800 nan 8.290 nan 0.000 0.513 89 T N 0.584 115.098 114.554 -0.067 0.000 2.845 89 T HA 0.658 5.006 4.350 -0.003 0.000 0.288 89 T C -0.680 173.881 174.700 -0.231 0.000 0.980 89 T CA 0.232 62.264 62.100 -0.114 0.000 1.071 89 T CB 1.175 69.852 68.868 -0.317 0.000 0.941 89 T HN 0.424 nan 8.240 nan 0.000 0.487 90 Y N -0.106 120.199 120.300 0.009 0.000 2.675 90 Y HA 0.638 5.185 4.550 -0.004 0.000 0.328 90 Y C 0.265 176.198 175.900 0.054 0.000 1.092 90 Y CA -1.018 57.142 58.100 0.100 0.000 1.190 90 Y CB 1.608 40.211 38.460 0.239 0.000 1.350 90 Y HN 0.734 nan 8.280 nan 0.000 0.525 91 c N 1.328 120.098 118.600 0.283 0.000 2.505 91 c HA 0.493 5.061 4.570 -0.003 0.000 0.342 91 c C -0.900 173.079 174.090 -0.185 0.000 1.121 91 c CA -1.010 55.342 56.329 0.039 0.000 1.306 91 c CB -0.580 41.932 42.510 0.003 0.000 1.897 91 c HN 0.886 nan 8.230 nan 0.000 0.446 92 c N 7.593 125.913 118.600 -0.467 0.000 2.206 92 c HA 0.607 5.175 4.570 -0.003 0.000 0.324 92 c C 0.309 174.090 174.090 -0.515 0.000 1.120 92 c CA -0.315 55.432 56.329 -0.971 0.000 1.546 92 c CB -1.243 40.526 42.510 -1.235 0.000 2.023 92 c HN 0.960 nan 8.230 nan 0.000 0.448 93 R N 5.570 125.814 120.500 -0.426 0.000 2.215 93 R HA 0.535 4.873 4.340 -0.003 0.000 0.337 93 R C -0.823 175.288 176.300 -0.316 0.000 1.010 93 R CA -0.448 55.485 56.100 -0.278 0.000 0.871 93 R CB 0.325 30.510 30.300 -0.192 0.000 1.134 93 R HN 0.796 nan 8.270 nan 0.000 0.477 94 I N 4.753 125.128 120.570 -0.324 0.000 2.322 94 I HA 0.070 4.238 4.170 -0.003 0.000 0.292 94 I C 0.274 176.093 176.117 -0.497 0.000 1.060 94 I CA -0.010 60.985 61.300 -0.509 0.000 1.309 94 I CB 1.463 39.081 38.000 -0.637 0.000 1.415 94 I HN 0.441 nan 8.210 nan 0.000 0.492 95 Q N 6.357 125.876 119.800 -0.468 0.000 2.553 95 Q HA 0.291 4.629 4.340 -0.003 0.000 0.221 95 Q C -0.899 174.909 176.000 -0.321 0.000 1.219 95 Q CA -0.349 55.271 55.803 -0.305 0.000 0.955 95 Q CB 0.250 28.855 28.738 -0.221 0.000 1.399 95 Q HN 0.441 nan 8.270 nan 0.000 0.551 96 F N 2.649 122.510 119.950 -0.148 0.000 2.429 96 F HA 0.214 4.739 4.527 -0.003 0.000 0.348 96 F C -1.589 174.158 175.800 -0.088 0.000 1.109 96 F CA -2.173 55.760 58.000 -0.113 0.000 1.232 96 F CB 0.109 39.057 39.000 -0.087 0.000 1.157 96 F HN 0.342 nan 8.300 nan 0.000 0.564 97 P HA 0.320 nan 4.420 nan 0.000 0.268 97 P C 0.167 177.494 177.300 0.046 0.000 1.208 97 P CA 0.450 63.585 63.100 0.057 0.000 0.777 97 P CB 0.508 32.240 31.700 0.054 0.000 0.875 98 G N 0.085 108.890 108.800 0.009 0.000 2.526 98 G HA2 0.038 3.996 3.960 -0.003 0.000 0.250 98 G HA3 0.038 3.996 3.960 -0.003 0.000 0.250 98 G C -2.054 172.831 174.900 -0.024 0.000 1.289 98 G CA -0.663 44.433 45.100 -0.007 0.000 0.947 98 G HN 0.672 nan 8.290 nan 0.000 0.517 99 L N -0.388 120.814 121.223 -0.035 0.000 2.388 99 L HA 0.851 5.188 4.340 -0.003 0.000 0.264 99 L C 0.793 177.628 176.870 -0.058 0.000 0.998 99 L CA -0.436 54.369 54.840 -0.059 0.000 0.817 99 L CB 1.611 43.632 42.059 -0.063 0.000 1.338 99 L HN 1.137 nan 8.230 nan 0.000 0.414 100 M N 3.705 123.255 119.600 -0.084 0.000 2.347 100 M HA -0.195 4.283 4.480 -0.003 0.000 0.198 100 M C -0.364 175.910 176.300 -0.044 0.000 0.549 100 M CA 0.756 56.014 55.300 -0.070 0.000 0.481 100 M CB -2.125 30.447 32.600 -0.047 0.000 1.393 100 M HN 0.887 nan 8.290 nan 0.000 0.905 101 N N -1.718 116.964 118.700 -0.030 0.000 1.952 101 N HA 0.122 4.860 4.740 -0.003 0.000 0.228 101 N C -0.652 174.897 175.510 0.066 0.000 1.398 101 N CA -0.176 52.868 53.050 -0.011 0.000 0.817 101 N CB 0.214 38.684 38.487 -0.028 0.000 1.101 101 N HN 0.268 nan 8.380 nan 0.000 0.498 102 D N 1.798 122.237 120.400 0.065 0.000 2.493 102 D HA -0.014 4.624 4.640 -0.003 0.000 0.240 102 D C 0.080 176.440 176.300 0.101 0.000 1.142 102 D CA 0.431 54.492 54.000 0.103 0.000 0.872 102 D CB 0.996 41.777 40.800 -0.032 0.000 1.173 102 D HN 0.124 nan 8.370 nan 0.000 0.467 103 K N 2.878 123.387 120.400 0.181 0.000 2.237 103 K HA 0.010 4.328 4.320 -0.003 0.000 0.283 103 K C -0.495 176.108 176.600 0.004 0.000 1.080 103 K CA -0.241 56.115 56.287 0.115 0.000 0.965 103 K CB 0.067 32.694 32.500 0.212 0.000 1.098 103 K HN 0.261 nan 8.250 nan 0.000 0.434 104 K N 4.666 125.064 120.400 -0.004 0.000 2.250 104 K HA 0.126 4.444 4.320 -0.003 0.000 0.285 104 K C -0.522 176.061 176.600 -0.028 0.000 1.097 104 K CA -0.581 55.687 56.287 -0.031 0.000 0.913 104 K CB 0.561 33.056 32.500 -0.008 0.000 1.179 104 K HN 0.295 nan 8.250 nan 0.000 0.462 105 L N 2.944 124.128 121.223 -0.065 0.000 2.296 105 L HA 0.257 4.595 4.340 -0.003 0.000 0.286 105 L C -0.720 176.119 176.870 -0.052 0.000 1.023 105 L CA -0.058 54.754 54.840 -0.046 0.000 0.812 105 L CB 1.170 43.201 42.059 -0.046 0.000 1.223 105 L HN 0.490 nan 8.230 nan 0.000 0.421 106 E N 5.953 126.130 120.200 -0.039 0.000 2.165 106 E HA 0.459 4.807 4.350 -0.003 0.000 0.266 106 E C -1.317 175.274 176.600 -0.016 0.000 0.889 106 E CA -0.488 55.866 56.400 -0.076 0.000 0.756 106 E CB 1.771 31.338 29.700 -0.222 0.000 1.131 106 E HN 0.534 nan 8.360 nan 0.000 0.411 107 L N 3.114 124.393 121.223 0.093 0.000 2.307 107 L HA 0.443 4.781 4.340 -0.003 0.000 0.284 107 L C -0.093 176.877 176.870 0.167 0.000 1.023 107 L CA -0.740 54.202 54.840 0.169 0.000 0.810 107 L CB 1.417 43.688 42.059 0.353 0.000 1.231 107 L HN 0.299 nan 8.230 nan 0.000 0.423 108 K N 2.877 123.323 120.400 0.076 0.000 2.183 108 K HA 0.539 4.857 4.320 -0.003 0.000 0.274 108 K C -1.239 175.476 176.600 0.191 0.000 1.009 108 K CA -0.638 55.710 56.287 0.101 0.000 0.888 108 K CB 1.252 33.761 32.500 0.016 0.000 1.078 108 K HN 0.325 nan 8.250 nan 0.000 0.459 109 L N 3.129 124.528 121.223 0.293 0.000 2.331 109 L HA 0.425 4.763 4.340 -0.003 0.000 0.275 109 L C -1.213 175.808 176.870 0.252 0.000 1.022 109 L CA 0.025 55.052 54.840 0.312 0.000 0.812 109 L CB 1.749 44.058 42.059 0.417 0.000 1.257 109 L HN 0.710 nan 8.230 nan 0.000 0.435 110 D N 3.205 123.732 120.400 0.211 0.000 2.336 110 D HA 0.345 4.983 4.640 -0.003 0.000 0.248 110 D C -1.051 175.324 176.300 0.124 0.000 1.326 110 D CA -0.249 53.842 54.000 0.152 0.000 0.973 110 D CB 0.732 41.591 40.800 0.099 0.000 1.255 110 D HN 0.132 nan 8.370 nan 0.000 0.558 111 I N 2.697 123.344 120.570 0.128 0.000 2.365 111 I HA 0.319 4.487 4.170 -0.003 0.000 0.291 111 I C 0.506 176.640 176.117 0.028 0.000 1.004 111 I CA -0.653 60.704 61.300 0.095 0.000 1.311 111 I CB 0.812 38.901 38.000 0.148 0.000 1.401 111 I HN 0.047 nan 8.210 nan 0.000 0.491 112 K N 4.354 124.772 120.400 0.030 0.000 2.221 112 K HA 0.653 4.971 4.320 -0.003 0.000 0.258 112 K C 0.029 176.638 176.600 0.014 0.000 0.944 112 K CA -0.630 55.664 56.287 0.012 0.000 0.823 112 K CB 2.147 34.657 32.500 0.017 0.000 1.113 112 K HN 0.713 nan 8.250 nan 0.000 0.431 113 A N 0.000 122.823 122.820 0.006 0.000 2.254 113 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 113 A CA 0.000 52.042 52.037 0.009 0.000 0.836 113 A CB 0.000 19.003 19.000 0.004 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486