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 1ar1_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQFLVYN DATA SEQUENCE AKTLGEGVPS RFSGSGSGTQ FSLKINSLLP EDFGSYYcQH HYGTPPLTFG DATA SEQUENCE GGTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.039 0.000 2.045 1 D CA 0.000 54.036 54.000 0.060 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 I N -1.558 119.027 120.570 0.024 0.000 3.579 2 I HA 0.587 4.756 4.170 -0.002 0.000 0.193 2 I C -0.196 175.915 176.117 -0.010 0.000 1.486 2 I CA -0.099 61.187 61.300 -0.024 0.000 0.696 2 I CB 0.018 37.951 38.000 -0.111 0.000 1.866 2 I HN 0.159 nan 8.210 nan 0.000 0.928 3 E N 0.467 120.654 120.200 -0.022 0.000 2.274 3 E HA 0.514 4.863 4.350 -0.002 0.000 0.269 3 E C -1.805 174.799 176.600 0.007 0.000 0.891 3 E CA -0.550 55.854 56.400 0.007 0.000 0.784 3 E CB 1.807 31.517 29.700 0.017 0.000 1.225 3 E HN 0.577 nan 8.360 nan 0.000 0.412 4 L N 3.173 124.412 121.223 0.025 0.000 2.295 4 L HA 0.464 4.803 4.340 -0.002 0.000 0.285 4 L C -0.287 176.621 176.870 0.063 0.000 1.035 4 L CA -0.467 54.393 54.840 0.033 0.000 0.806 4 L CB 1.901 43.970 42.059 0.016 0.000 1.214 4 L HN 0.521 nan 8.230 nan 0.000 0.426 5 T N 2.651 117.248 114.554 0.071 0.000 2.977 5 T HA 0.228 4.577 4.350 -0.002 0.000 0.346 5 T C -0.232 174.529 174.700 0.102 0.000 1.140 5 T CA -0.399 61.749 62.100 0.080 0.000 1.040 5 T CB 0.867 69.774 68.868 0.066 0.000 1.046 5 T HN 0.481 nan 8.240 nan 0.000 0.494 6 Q N 2.039 121.908 119.800 0.114 0.000 2.327 6 Q HA 0.500 4.838 4.340 -0.002 0.000 0.254 6 Q C -0.046 176.028 176.000 0.124 0.000 0.952 6 Q CA -0.144 55.746 55.803 0.146 0.000 0.884 6 Q CB 0.782 29.615 28.738 0.159 0.000 1.224 6 Q HN 0.646 nan 8.270 nan 0.000 0.422 7 T N 3.634 118.269 114.554 0.135 0.000 3.105 7 T HA 0.539 4.888 4.350 -0.002 0.000 0.321 7 T C -2.889 171.865 174.700 0.090 0.000 1.135 7 T CA -1.668 60.490 62.100 0.097 0.000 1.053 7 T CB 1.625 70.541 68.868 0.080 0.000 1.133 7 T HN 0.410 nan 8.240 nan 0.000 0.463 8 P HA 0.296 nan 4.420 nan 0.000 0.286 8 P C 1.159 178.496 177.300 0.063 0.000 1.261 8 P CA -0.485 62.649 63.100 0.057 0.000 0.821 8 P CB 1.480 33.206 31.700 0.043 0.000 1.013 9 V N 0.773 120.720 119.914 0.056 0.000 2.568 9 V HA -0.126 3.993 4.120 -0.002 0.000 0.253 9 V C 1.416 177.539 176.094 0.048 0.000 1.072 9 V CA 1.974 64.305 62.300 0.051 0.000 1.084 9 V CB -0.708 31.143 31.823 0.046 0.000 0.676 9 V HN 0.742 nan 8.190 nan 0.000 0.469 10 S N -1.112 114.618 115.700 0.049 0.000 2.541 10 S HA 0.712 5.181 4.470 -0.002 0.000 0.271 10 S C -1.756 172.877 174.600 0.054 0.000 1.133 10 S CA -0.552 57.680 58.200 0.053 0.000 0.876 10 S CB 1.779 65.005 63.200 0.043 0.000 1.105 10 S HN 0.197 nan 8.310 nan 0.000 0.470 11 L N 2.730 123.994 121.223 0.069 0.000 2.513 11 L HA 0.772 5.111 4.340 -0.002 0.000 0.261 11 L C -1.010 175.912 176.870 0.086 0.000 0.945 11 L CA 0.045 54.925 54.840 0.066 0.000 0.848 11 L CB 2.046 44.142 42.059 0.060 0.000 1.334 11 L HN 0.584 nan 8.230 nan 0.000 0.407 12 S N 2.964 118.703 115.700 0.066 0.000 2.473 12 S HA 1.002 5.470 4.470 -0.002 0.000 0.307 12 S C -0.784 173.864 174.600 0.081 0.000 1.094 12 S CA 0.281 58.522 58.200 0.067 0.000 1.070 12 S CB 1.143 64.358 63.200 0.025 0.000 1.019 12 S HN 1.184 nan 8.310 nan 0.000 0.480 13 A N 2.705 125.607 122.820 0.137 0.000 2.610 13 A HA 0.811 5.130 4.320 -0.002 0.000 0.291 13 A C -0.528 177.185 177.584 0.215 0.000 1.086 13 A CA -0.723 51.403 52.037 0.149 0.000 0.677 13 A CB 1.113 20.197 19.000 0.140 0.000 1.278 13 A HN 1.024 nan 8.150 nan 0.000 0.414 14 S N -0.410 115.391 115.700 0.168 0.000 2.718 14 S HA 0.682 5.150 4.470 -0.002 0.000 0.300 14 S C -0.120 174.631 174.600 0.252 0.000 1.117 14 S CA -0.653 57.657 58.200 0.183 0.000 1.002 14 S CB 1.127 64.371 63.200 0.072 0.000 1.092 14 S HN 1.316 nan 8.310 nan 0.000 0.542 15 V N 1.946 122.014 119.914 0.257 0.000 2.475 15 V HA 0.429 4.548 4.120 -0.002 0.000 0.292 15 V C 1.588 177.725 176.094 0.072 0.000 1.003 15 V CA 1.461 63.871 62.300 0.184 0.000 1.120 15 V CB -0.626 31.295 31.823 0.162 0.000 0.937 15 V HN 1.482 nan 8.190 nan 0.000 0.476 16 G N 3.495 112.306 108.800 0.018 0.000 2.284 16 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.201 16 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.201 16 G C 0.068 174.950 174.900 -0.031 0.000 0.998 16 G CA -0.047 45.046 45.100 -0.012 0.000 0.651 16 G HN 0.615 nan 8.290 nan 0.000 0.489 17 E N 0.430 120.617 120.200 -0.023 0.000 2.342 17 E HA 0.541 4.890 4.350 -0.002 0.000 0.257 17 E C -0.479 176.070 176.600 -0.086 0.000 1.150 17 E CA 0.123 56.500 56.400 -0.038 0.000 0.926 17 E CB 0.736 30.431 29.700 -0.008 0.000 1.074 17 E HN 0.061 nan 8.360 nan 0.000 0.449 18 T N 1.405 115.906 114.554 -0.088 0.000 2.842 18 T HA 0.320 4.668 4.350 -0.002 0.000 0.308 18 T C -0.313 174.313 174.700 -0.123 0.000 1.041 18 T CA -0.620 61.405 62.100 -0.126 0.000 0.964 18 T CB 0.529 69.330 68.868 -0.112 0.000 0.972 18 T HN 0.340 nan 8.240 nan 0.000 0.460 19 V N 1.747 121.563 119.914 -0.164 0.000 3.109 19 V HA 0.934 5.052 4.120 -0.002 0.000 0.317 19 V C -0.291 175.693 176.094 -0.183 0.000 1.074 19 V CA -0.584 61.627 62.300 -0.149 0.000 1.033 19 V CB 1.883 33.616 31.823 -0.150 0.000 1.111 19 V HN 0.737 nan 8.190 nan 0.000 0.458 20 T N 3.394 117.858 114.554 -0.150 0.000 3.187 20 T HA 0.522 4.871 4.350 -0.002 0.000 0.328 20 T C -0.463 174.163 174.700 -0.122 0.000 0.951 20 T CA -0.057 61.949 62.100 -0.156 0.000 1.049 20 T CB 0.352 69.157 68.868 -0.106 0.000 1.015 20 T HN 0.658 nan 8.240 nan 0.000 0.461 21 I N 2.982 123.441 120.570 -0.185 0.000 2.472 21 I HA 0.514 4.683 4.170 -0.002 0.000 0.290 21 I C 0.960 177.092 176.117 0.025 0.000 1.016 21 I CA -0.387 60.861 61.300 -0.088 0.000 1.348 21 I CB 1.251 39.151 38.000 -0.166 0.000 1.417 21 I HN 0.550 nan 8.210 nan 0.000 0.521 22 T N 4.006 118.661 114.554 0.169 0.000 2.893 22 T HA 0.538 4.886 4.350 -0.002 0.000 0.291 22 T C -1.074 173.845 174.700 0.365 0.000 1.028 22 T CA -0.636 61.624 62.100 0.267 0.000 0.995 22 T CB 1.658 70.617 68.868 0.151 0.000 1.051 22 T HN 0.732 nan 8.240 nan 0.000 0.470 23 c N 4.112 122.969 118.600 0.428 0.000 2.441 23 c HA 0.801 5.370 4.570 -0.002 0.000 0.318 23 c C -0.522 173.736 174.090 0.279 0.000 1.222 23 c CA -0.587 55.915 56.329 0.289 0.000 1.474 23 c CB 0.507 43.084 42.510 0.112 0.000 2.125 23 c HN 1.054 nan 8.230 nan 0.000 0.479 24 R N 3.530 124.141 120.500 0.184 0.000 2.599 24 R HA 0.718 5.056 4.340 -0.002 0.000 0.295 24 R C -0.638 175.735 176.300 0.121 0.000 0.963 24 R CA -0.315 55.880 56.100 0.160 0.000 0.883 24 R CB 1.998 32.356 30.300 0.097 0.000 1.171 24 R HN 0.830 nan 8.270 nan 0.000 0.450 25 A N 0.989 123.888 122.820 0.131 0.000 2.312 25 A HA 0.261 4.580 4.320 -0.002 0.000 0.326 25 A C 1.184 178.777 177.584 0.015 0.000 1.172 25 A CA -0.414 51.658 52.037 0.058 0.000 0.821 25 A CB 1.430 20.472 19.000 0.070 0.000 1.166 25 A HN 0.862 nan 8.150 nan 0.000 0.493 26 S N 1.109 116.803 115.700 -0.011 0.000 2.400 26 S HA -0.124 4.345 4.470 -0.002 0.000 0.232 26 S C 0.610 175.194 174.600 -0.027 0.000 1.025 26 S CA 1.678 59.870 58.200 -0.014 0.000 0.993 26 S CB -0.447 62.744 63.200 -0.015 0.000 0.808 26 S HN 0.874 nan 8.310 nan 0.000 0.478 27 E N -0.058 120.113 120.200 -0.048 0.000 2.446 27 E HA 0.374 4.723 4.350 -0.002 0.000 0.269 27 E C -1.209 175.338 176.600 -0.088 0.000 0.977 27 E CA -1.178 55.184 56.400 -0.064 0.000 0.854 27 E CB 0.015 29.677 29.700 -0.064 0.000 1.545 27 E HN 0.159 nan 8.360 nan 0.000 0.448 28 N N 0.445 119.065 118.700 -0.135 0.000 2.475 28 N HA 0.107 4.846 4.740 -0.002 0.000 0.267 28 N C 0.396 175.754 175.510 -0.253 0.000 1.169 28 N CA -0.008 52.912 53.050 -0.217 0.000 0.947 28 N CB 0.381 38.670 38.487 -0.330 0.000 1.061 28 N HN 0.613 nan 8.380 nan 0.000 0.466 29 I N 0.032 120.518 120.570 -0.140 0.000 4.225 29 I HA 0.298 4.466 4.170 -0.002 0.000 0.327 29 I C -0.320 175.873 176.117 0.126 0.000 1.422 29 I CA -0.526 60.776 61.300 0.004 0.000 1.150 29 I CB -0.262 37.702 38.000 -0.060 0.000 1.192 29 I HN 0.459 nan 8.210 nan 0.000 0.440 30 Y N 2.218 122.546 120.300 0.047 0.000 2.819 30 Y HA -0.442 4.108 4.550 -0.001 0.000 0.471 30 Y C 1.992 177.875 175.900 -0.029 0.000 1.148 30 Y CA 2.106 60.149 58.100 -0.095 0.000 2.713 30 Y CB -1.802 36.472 38.460 -0.309 0.000 1.168 30 Y HN 0.467 nan 8.280 nan 0.000 0.618 31 S N -2.156 113.457 115.700 -0.145 0.000 2.733 31 S HA 0.300 4.769 4.470 -0.002 0.000 0.247 31 S C -0.309 174.211 174.600 -0.133 0.000 1.043 31 S CA -0.181 58.001 58.200 -0.030 0.000 1.066 31 S CB -0.101 63.029 63.200 -0.118 0.000 1.045 31 S HN 0.343 nan 8.310 nan 0.000 0.586 32 Y N 2.435 122.743 120.300 0.013 0.000 2.758 32 Y HA 0.605 5.154 4.550 -0.002 0.000 0.351 32 Y C -0.109 175.580 175.900 -0.352 0.000 1.214 32 Y CA -1.277 56.631 58.100 -0.320 0.000 1.983 32 Y CB -0.777 37.535 38.460 -0.247 0.000 2.062 32 Y HN 0.319 nan 8.280 nan 0.000 0.416 33 L N 1.234 122.392 121.223 -0.108 0.000 2.409 33 L HA 0.880 5.219 4.340 -0.002 0.000 0.272 33 L C -0.594 176.323 176.870 0.079 0.000 0.980 33 L CA -0.602 54.108 54.840 -0.217 0.000 0.826 33 L CB 1.376 42.885 42.059 -0.917 0.000 1.268 33 L HN 0.266 nan 8.230 nan 0.000 0.407 34 A N 3.605 126.492 122.820 0.113 0.000 2.330 34 A HA 0.842 5.161 4.320 -0.002 0.000 0.329 34 A C -1.837 175.606 177.584 -0.234 0.000 1.135 34 A CA -0.451 51.614 52.037 0.048 0.000 0.817 34 A CB 0.754 19.859 19.000 0.175 0.000 1.269 34 A HN 0.739 nan 8.150 nan 0.000 0.469 35 W N -0.648 120.500 121.300 -0.254 0.000 2.844 35 W HA 0.675 5.332 4.660 -0.005 0.000 0.340 35 W C -1.367 174.910 176.519 -0.404 0.000 1.093 35 W CA 0.042 57.319 57.345 -0.114 0.000 1.212 35 W CB 1.752 31.193 29.460 -0.031 0.000 1.422 35 W HN 0.609 nan 8.180 nan 0.000 0.515 36 Y N 0.847 121.458 120.300 0.519 0.000 2.524 36 Y HA 0.367 4.916 4.550 -0.003 0.000 0.347 36 Y C -0.251 175.880 175.900 0.385 0.000 1.005 36 Y CA -1.411 56.914 58.100 0.375 0.000 1.025 36 Y CB 2.200 40.878 38.460 0.364 0.000 1.275 36 Y HN 0.300 nan 8.280 nan 0.000 0.460 37 Q N 2.500 122.489 119.800 0.314 0.000 2.342 37 Q HA 0.435 4.774 4.340 -0.002 0.000 0.267 37 Q C -1.505 174.499 176.000 0.007 0.000 1.038 37 Q CA -0.869 54.909 55.803 -0.041 0.000 0.832 37 Q CB 2.066 30.769 28.738 -0.058 0.000 1.323 37 Q HN 0.823 nan 8.270 nan 0.000 0.448 38 Q N 3.865 123.612 119.800 -0.088 0.000 2.533 38 Q HA 0.285 4.624 4.340 -0.002 0.000 0.251 38 Q C -1.264 174.725 176.000 -0.018 0.000 0.966 38 Q CA -0.416 55.400 55.803 0.020 0.000 0.714 38 Q CB 1.139 29.959 28.738 0.136 0.000 1.284 38 Q HN 0.552 nan 8.270 nan 0.000 0.478 39 K N 1.410 121.806 120.400 -0.007 0.000 2.276 39 K HA 0.014 4.333 4.320 -0.002 0.000 0.259 39 K C 0.058 176.678 176.600 0.034 0.000 1.001 39 K CA -0.338 55.962 56.287 0.021 0.000 0.927 39 K CB 0.429 32.953 32.500 0.040 0.000 0.969 39 K HN 0.448 nan 8.250 nan 0.000 0.490 40 Q N 0.718 120.544 119.800 0.044 0.000 2.263 40 Q HA 0.011 4.350 4.340 -0.002 0.000 0.289 40 Q C 0.530 176.547 176.000 0.030 0.000 1.061 40 Q CA 1.589 57.416 55.803 0.039 0.000 0.927 40 Q CB -0.088 28.673 28.738 0.039 0.000 1.154 40 Q HN 0.786 nan 8.270 nan 0.000 0.378 41 G N 3.423 112.237 108.800 0.024 0.000 2.198 41 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.260 41 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.260 41 G C -0.353 174.554 174.900 0.013 0.000 1.025 41 G CA 0.620 45.729 45.100 0.015 0.000 0.769 41 G HN 0.537 nan 8.290 nan 0.000 0.507 42 K N -0.446 119.963 120.400 0.015 0.000 2.400 42 K HA 0.599 4.917 4.320 -0.002 0.000 0.246 42 K C -0.040 176.565 176.600 0.007 0.000 0.995 42 K CA -0.755 55.541 56.287 0.014 0.000 0.840 42 K CB 1.697 34.211 32.500 0.023 0.000 1.293 42 K HN 0.096 nan 8.250 nan 0.000 0.445 43 S N 2.384 118.088 115.700 0.007 0.000 2.564 43 S HA 0.213 4.682 4.470 -0.002 0.000 0.278 43 S C -2.327 172.286 174.600 0.022 0.000 1.333 43 S CA -0.966 57.233 58.200 -0.001 0.000 1.048 43 S CB 0.311 63.512 63.200 0.003 0.000 0.900 43 S HN 0.302 nan 8.310 nan 0.000 0.505 44 P HA 0.170 nan 4.420 nan 0.000 0.268 44 P C -0.690 176.709 177.300 0.164 0.000 1.205 44 P CA -0.114 63.034 63.100 0.080 0.000 0.771 44 P CB 0.384 32.082 31.700 -0.005 0.000 0.858 45 Q N 1.150 121.082 119.800 0.221 0.000 2.306 45 Q HA 0.436 4.775 4.340 -0.002 0.000 0.265 45 Q C -0.788 175.428 176.000 0.360 0.000 1.022 45 Q CA -0.811 55.132 55.803 0.233 0.000 0.853 45 Q CB 1.375 30.180 28.738 0.112 0.000 1.327 45 Q HN 0.368 nan 8.270 nan 0.000 0.449 46 F N 2.537 122.585 119.950 0.163 0.000 2.467 46 F HA 0.140 4.666 4.527 -0.002 0.000 0.362 46 F C -0.234 175.504 175.800 -0.104 0.000 1.090 46 F CA 0.224 58.218 58.000 -0.011 0.000 1.202 46 F CB 0.316 39.318 39.000 0.003 0.000 1.113 46 F HN 0.546 nan 8.300 nan 0.000 0.541 47 L N 5.438 126.184 121.223 -0.796 0.000 2.379 47 L HA 0.298 4.636 4.340 -0.002 0.000 0.190 47 L C 0.033 176.415 176.870 -0.814 0.000 1.111 47 L CA 0.414 54.857 54.840 -0.661 0.000 0.820 47 L CB 0.031 41.846 42.059 -0.406 0.000 1.046 47 L HN 0.517 nan 8.230 nan 0.000 0.485 48 V N -2.249 117.173 119.914 -0.820 0.000 3.087 48 V HA 0.507 4.625 4.120 -0.002 0.000 0.306 48 V C -1.542 174.415 176.094 -0.228 0.000 1.187 48 V CA -0.777 61.258 62.300 -0.442 0.000 0.999 48 V CB 1.930 33.701 31.823 -0.088 0.000 1.049 48 V HN 0.297 nan 8.190 nan 0.000 0.431 49 Y N 1.712 121.974 120.300 -0.064 0.000 2.662 49 Y HA 0.724 5.272 4.550 -0.002 0.000 0.335 49 Y C 0.347 176.394 175.900 0.244 0.000 1.066 49 Y CA -1.277 56.895 58.100 0.119 0.000 1.116 49 Y CB 0.563 39.095 38.460 0.120 0.000 1.308 49 Y HN 0.955 nan 8.280 nan 0.000 0.502 50 N N 0.277 119.256 118.700 0.465 0.000 2.721 50 N HA -0.223 4.515 4.740 -0.002 0.000 0.249 50 N C 0.646 176.216 175.510 0.101 0.000 1.072 50 N CA 1.901 55.108 53.050 0.261 0.000 0.710 50 N CB -1.077 37.383 38.487 -0.044 0.000 0.993 50 N HN 1.735 nan 8.380 nan 0.000 0.547 51 A N -1.571 121.358 122.820 0.182 0.000 2.617 51 A HA -0.360 3.959 4.320 -0.002 0.000 0.236 51 A C 1.225 178.937 177.584 0.213 0.000 0.551 51 A CA 2.599 54.781 52.037 0.242 0.000 1.144 51 A CB -1.525 17.674 19.000 0.333 0.000 1.384 51 A HN 0.920 nan 8.150 nan 0.000 0.694 52 K N -1.128 119.313 120.400 0.069 0.000 2.609 52 K HA 0.416 4.735 4.320 -0.002 0.000 0.195 52 K C -0.229 176.335 176.600 -0.060 0.000 1.144 52 K CA 0.799 57.101 56.287 0.026 0.000 1.084 52 K CB -0.493 32.026 32.500 0.031 0.000 0.877 52 K HN 0.276 nan 8.250 nan 0.000 0.540 53 T N 2.511 116.958 114.554 -0.179 0.000 2.753 53 T HA 0.405 4.754 4.350 -0.002 0.000 0.297 53 T C -0.071 174.576 174.700 -0.087 0.000 0.981 53 T CA -0.650 61.311 62.100 -0.231 0.000 0.956 53 T CB 0.513 69.034 68.868 -0.578 0.000 0.936 53 T HN 0.132 nan 8.240 nan 0.000 0.463 54 L N 2.796 124.013 121.223 -0.010 0.000 2.485 54 L HA 0.325 4.664 4.340 -0.002 0.000 0.275 54 L C 1.488 178.425 176.870 0.112 0.000 1.207 54 L CA -0.365 54.474 54.840 -0.001 0.000 0.855 54 L CB 0.082 42.141 42.059 0.001 0.000 1.114 54 L HN 0.696 nan 8.230 nan 0.000 0.485 55 G N 1.773 110.594 108.800 0.036 0.000 2.651 55 G HA2 0.100 4.059 3.960 -0.002 0.000 0.260 55 G HA3 0.100 4.059 3.960 -0.002 0.000 0.260 55 G C -0.364 174.624 174.900 0.146 0.000 1.216 55 G CA -0.508 44.730 45.100 0.230 0.000 0.913 55 G HN 0.708 nan 8.290 nan 0.000 0.535 56 E N -0.533 119.763 120.200 0.160 0.000 2.366 56 E HA 0.375 4.724 4.350 -0.002 0.000 0.266 56 E C 1.283 177.922 176.600 0.064 0.000 1.015 56 E CA 1.007 57.463 56.400 0.093 0.000 0.906 56 E CB 0.191 29.934 29.700 0.073 0.000 0.979 56 E HN 0.867 nan 8.360 nan 0.000 0.443 57 G N 2.800 111.626 108.800 0.044 0.000 2.299 57 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.237 57 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.237 57 G C 0.276 175.183 174.900 0.012 0.000 1.027 57 G CA 0.009 45.127 45.100 0.030 0.000 0.619 57 G HN 0.553 nan 8.290 nan 0.000 0.513 58 V N 4.660 124.565 119.914 -0.015 0.000 2.557 58 V HA 0.316 4.435 4.120 -0.002 0.000 0.301 58 V C -0.575 175.516 176.094 -0.006 0.000 1.026 58 V CA -0.266 61.987 62.300 -0.078 0.000 1.137 58 V CB 0.509 32.224 31.823 -0.180 0.000 0.917 58 V HN 0.459 nan 8.190 nan 0.000 0.484 59 P HA 0.159 nan 4.420 nan 0.000 0.272 59 P C 0.716 178.121 177.300 0.175 0.000 1.223 59 P CA -0.222 62.954 63.100 0.126 0.000 0.784 59 P CB 0.821 32.624 31.700 0.171 0.000 0.923 60 S N 1.505 117.266 115.700 0.101 0.000 2.440 60 S HA -0.141 4.328 4.470 -0.002 0.000 0.238 60 S C 1.776 176.405 174.600 0.048 0.000 1.010 60 S CA 0.907 59.147 58.200 0.067 0.000 0.972 60 S CB -0.444 62.773 63.200 0.028 0.000 0.774 60 S HN 0.488 nan 8.310 nan 0.000 0.501 61 R N 0.204 120.725 120.500 0.034 0.000 2.103 61 R HA -0.079 4.260 4.340 -0.002 0.000 0.242 61 R C -0.064 176.092 176.300 -0.240 0.000 1.142 61 R CA 0.840 56.857 56.100 -0.139 0.000 0.960 61 R CB -0.419 29.720 30.300 -0.268 0.000 0.858 61 R HN 0.335 nan 8.270 nan 0.000 0.439 62 F N 0.386 120.268 119.950 -0.113 0.000 2.495 62 F HA 0.074 4.599 4.527 -0.003 0.000 0.365 62 F C 0.733 176.444 175.800 -0.147 0.000 1.090 62 F CA 0.036 57.941 58.000 -0.158 0.000 1.235 62 F CB 1.171 40.082 39.000 -0.149 0.000 1.119 62 F HN -0.193 nan 8.300 nan 0.000 0.562 63 S N 2.905 118.577 115.700 -0.047 0.000 2.652 63 S HA 0.563 5.032 4.470 -0.002 0.000 0.252 63 S C -0.110 174.432 174.600 -0.097 0.000 1.219 63 S CA -0.650 57.512 58.200 -0.063 0.000 1.151 63 S CB -0.074 63.075 63.200 -0.084 0.000 1.080 63 S HN 0.938 nan 8.310 nan 0.000 0.481 64 G N 2.196 110.960 108.800 -0.059 0.000 2.544 64 G HA2 0.523 4.481 3.960 -0.002 0.000 0.242 64 G HA3 0.523 4.481 3.960 -0.002 0.000 0.242 64 G C -0.205 174.723 174.900 0.046 0.000 1.247 64 G CA -0.090 44.995 45.100 -0.024 0.000 0.840 64 G HN 0.930 nan 8.290 nan 0.000 0.578 65 S N -0.888 114.896 115.700 0.139 0.000 2.636 65 S HA 0.804 5.272 4.470 -0.002 0.000 0.268 65 S C -0.204 174.536 174.600 0.234 0.000 1.159 65 S CA 0.937 59.215 58.200 0.130 0.000 0.815 65 S CB 1.052 64.276 63.200 0.040 0.000 1.130 65 S HN 2.666 nan 8.310 nan 0.000 0.471 66 G N 0.719 109.573 108.800 0.089 0.000 2.555 66 G HA2 0.384 4.343 3.960 -0.002 0.000 0.686 66 G HA3 0.384 4.343 3.960 -0.002 0.000 0.686 66 G C -0.576 174.177 174.900 -0.245 0.000 1.275 66 G CA 0.105 45.144 45.100 -0.102 0.000 0.871 66 G HN 1.690 nan 8.290 nan 0.000 0.603 67 S N -0.972 114.320 115.700 -0.681 0.000 2.543 67 S HA 0.748 5.217 4.470 -0.002 0.000 0.274 67 S C 1.302 175.551 174.600 -0.584 0.000 1.149 67 S CA 1.243 59.158 58.200 -0.475 0.000 0.866 67 S CB 0.964 64.064 63.200 -0.166 0.000 1.111 67 S HN 2.961 nan 8.310 nan 0.000 0.457 68 G N 2.905 111.557 108.800 -0.247 0.000 4.843 68 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.229 68 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.229 68 G C 0.952 175.768 174.900 -0.141 0.000 1.384 68 G CA 1.675 46.683 45.100 -0.153 0.000 1.133 68 G HN 1.378 nan 8.290 nan 0.000 0.741 69 T N -0.523 113.851 114.554 -0.299 0.000 3.028 69 T HA 0.311 4.660 4.350 -0.002 0.000 0.262 69 T C 0.206 174.811 174.700 -0.159 0.000 0.916 69 T CA 0.699 62.725 62.100 -0.124 0.000 0.873 69 T CB 0.220 69.034 68.868 -0.090 0.000 1.232 69 T HN 0.333 nan 8.240 nan 0.000 0.529 70 Q N 1.228 120.773 119.800 -0.425 0.000 2.363 70 Q HA 0.477 4.816 4.340 -0.002 0.000 0.265 70 Q C -1.655 174.080 176.000 -0.442 0.000 1.032 70 Q CA -0.215 55.435 55.803 -0.256 0.000 0.746 70 Q CB 1.153 29.797 28.738 -0.156 0.000 1.237 70 Q HN 0.328 nan 8.270 nan 0.000 0.475 71 F N 0.266 120.279 119.950 0.104 0.000 2.594 71 F HA 0.631 5.158 4.527 -0.000 0.000 0.335 71 F C 0.459 176.419 175.800 0.267 0.000 1.058 71 F CA -0.674 57.438 58.000 0.187 0.000 0.981 71 F CB 2.024 41.162 39.000 0.230 0.000 1.289 71 F HN 0.351 nan 8.300 nan 0.000 0.490 72 S N 0.969 116.965 115.700 0.492 0.000 2.542 72 S HA 0.626 5.095 4.470 -0.002 0.000 0.276 72 S C -2.003 172.569 174.600 -0.046 0.000 1.148 72 S CA -0.774 57.576 58.200 0.250 0.000 0.886 72 S CB 1.616 64.869 63.200 0.089 0.000 1.109 72 S HN 0.684 nan 8.310 nan 0.000 0.458 73 L N 2.062 122.993 121.223 -0.486 0.000 2.318 73 L HA 0.620 4.958 4.340 -0.002 0.000 0.277 73 L C -0.292 176.277 176.870 -0.501 0.000 1.008 73 L CA -0.245 54.129 54.840 -0.776 0.000 0.846 73 L CB 1.052 42.104 42.059 -1.677 0.000 1.220 73 L HN 0.877 nan 8.230 nan 0.000 0.423 74 K N 5.355 125.552 120.400 -0.338 0.000 2.143 74 K HA 0.559 4.877 4.320 -0.002 0.000 0.272 74 K C -1.082 175.300 176.600 -0.362 0.000 1.001 74 K CA -0.501 55.611 56.287 -0.291 0.000 0.915 74 K CB 0.836 33.220 32.500 -0.193 0.000 1.047 74 K HN 0.689 nan 8.250 nan 0.000 0.458 75 I N 3.772 124.100 120.570 -0.404 0.000 2.437 75 I HA 0.114 4.282 4.170 -0.002 0.000 0.279 75 I C -0.533 175.358 176.117 -0.376 0.000 1.028 75 I CA -0.976 60.003 61.300 -0.534 0.000 1.142 75 I CB 1.390 38.982 38.000 -0.679 0.000 1.266 75 I HN 0.609 nan 8.210 nan 0.000 0.461 76 N N 3.973 122.482 118.700 -0.318 0.000 2.470 76 N HA 0.081 4.819 4.740 -0.002 0.000 0.268 76 N C -0.102 175.284 175.510 -0.206 0.000 1.136 76 N CA 0.603 53.525 53.050 -0.213 0.000 0.961 76 N CB 0.593 38.986 38.487 -0.157 0.000 1.067 76 N HN 0.536 nan 8.380 nan 0.000 0.468 77 S N 1.764 117.370 115.700 -0.157 0.000 3.305 77 S HA -0.196 4.272 4.470 -0.002 0.000 0.392 77 S C 0.124 174.628 174.600 -0.159 0.000 0.833 77 S CA 0.034 58.159 58.200 -0.125 0.000 1.355 77 S CB -1.150 61.999 63.200 -0.085 0.000 1.105 77 S HN 0.525 nan 8.310 nan 0.000 0.614 78 L N 2.410 123.522 121.223 -0.184 0.000 2.516 78 L HA 0.151 4.490 4.340 -0.002 0.000 0.288 78 L C 0.523 177.296 176.870 -0.161 0.000 1.246 78 L CA 0.126 54.816 54.840 -0.251 0.000 0.844 78 L CB 0.198 42.072 42.059 -0.309 0.000 1.106 78 L HN 0.458 nan 8.230 nan 0.000 0.509 79 L N 3.892 125.002 121.223 -0.188 0.000 2.319 79 L HA 0.449 4.788 4.340 -0.002 0.000 0.267 79 L C -1.483 175.382 176.870 -0.008 0.000 1.011 79 L CA -1.342 53.464 54.840 -0.057 0.000 0.818 79 L CB 1.608 43.653 42.059 -0.024 0.000 1.316 79 L HN 0.299 nan 8.230 nan 0.000 0.432 80 P HA -0.211 nan 4.420 nan 0.000 0.218 80 P C 0.592 178.060 177.300 0.281 0.000 1.146 80 P CA 1.330 64.606 63.100 0.293 0.000 0.813 80 P CB 0.197 32.006 31.700 0.181 0.000 0.778 81 E N -0.230 120.053 120.200 0.138 0.000 2.318 81 E HA -0.101 4.247 4.350 -0.002 0.000 0.193 81 E C 0.874 177.536 176.600 0.104 0.000 0.998 81 E CA 0.467 56.942 56.400 0.126 0.000 0.859 81 E CB -0.716 29.043 29.700 0.098 0.000 0.812 81 E HN 0.125 nan 8.360 nan 0.000 0.492 82 D N 0.740 121.138 120.400 -0.003 0.000 2.350 82 D HA -0.012 4.626 4.640 -0.002 0.000 0.216 82 D C -0.142 176.133 176.300 -0.040 0.000 0.968 82 D CA 0.467 54.463 54.000 -0.006 0.000 0.894 82 D CB -0.282 40.399 40.800 -0.199 0.000 0.909 82 D HN 0.123 nan 8.370 nan 0.000 0.520 83 F N 0.456 120.487 119.950 0.136 0.000 2.429 83 F HA 0.470 4.995 4.527 -0.003 0.000 0.348 83 F C 1.564 177.391 175.800 0.046 0.000 1.109 83 F CA 0.364 58.430 58.000 0.110 0.000 1.232 83 F CB 1.184 40.226 39.000 0.069 0.000 1.157 83 F HN -0.034 nan 8.300 nan 0.000 0.564 84 G N 0.799 109.730 108.800 0.219 0.000 2.339 84 G HA2 0.175 4.134 3.960 -0.002 0.000 0.275 84 G HA3 0.175 4.134 3.960 -0.002 0.000 0.275 84 G C -1.431 173.453 174.900 -0.026 0.000 1.323 84 G CA -1.070 44.064 45.100 0.058 0.000 0.927 84 G HN 0.579 nan 8.290 nan 0.000 0.486 85 S N -0.711 114.943 115.700 -0.076 0.000 2.610 85 S HA 0.740 5.209 4.470 -0.002 0.000 0.273 85 S C -1.261 173.168 174.600 -0.285 0.000 1.274 85 S CA -0.008 58.124 58.200 -0.114 0.000 1.023 85 S CB 0.846 64.028 63.200 -0.030 0.000 0.962 85 S HN 0.453 nan 8.310 nan 0.000 0.523 86 Y N 0.866 121.090 120.300 -0.126 0.000 2.406 86 Y HA 0.522 5.070 4.550 -0.002 0.000 0.340 86 Y C -0.941 174.934 175.900 -0.042 0.000 0.975 86 Y CA -0.721 57.436 58.100 0.094 0.000 1.056 86 Y CB 1.267 39.835 38.460 0.180 0.000 1.210 86 Y HN 0.574 nan 8.280 nan 0.000 0.448 87 Y N 1.130 121.781 120.300 0.586 0.000 2.536 87 Y HA 0.636 5.185 4.550 -0.002 0.000 0.347 87 Y C -0.249 175.906 175.900 0.425 0.000 1.000 87 Y CA -1.602 56.777 58.100 0.465 0.000 1.051 87 Y CB 1.587 40.263 38.460 0.359 0.000 1.259 87 Y HN 0.690 nan 8.280 nan 0.000 0.468 88 c N 1.214 119.926 118.600 0.186 0.000 2.417 88 c HA 0.814 5.382 4.570 -0.002 0.000 0.324 88 c C -0.743 173.299 174.090 -0.079 0.000 1.240 88 c CA -0.708 55.348 56.329 -0.455 0.000 1.632 88 c CB 1.143 42.924 42.510 -1.214 0.000 2.241 88 c HN 0.873 nan 8.230 nan 0.000 0.499 89 Q N 1.782 121.519 119.800 -0.104 0.000 2.359 89 Q HA 0.311 4.650 4.340 -0.002 0.000 0.274 89 Q C -1.411 174.541 176.000 -0.081 0.000 1.074 89 Q CA -0.238 55.476 55.803 -0.148 0.000 0.810 89 Q CB 1.748 30.315 28.738 -0.285 0.000 1.342 89 Q HN 1.053 nan 8.270 nan 0.000 0.427 90 H N 4.538 123.476 119.070 -0.219 0.000 2.819 90 H HA 0.077 4.633 4.556 -0.001 0.000 0.303 90 H C 0.134 175.423 175.328 -0.064 0.000 1.058 90 H CA 0.198 56.157 56.048 -0.148 0.000 1.471 90 H CB 0.520 30.210 29.762 -0.121 0.000 1.480 90 H HN 0.728 nan 8.280 nan 0.000 0.517 91 H N 4.364 123.359 119.070 -0.125 0.000 2.592 91 H HA 0.018 4.573 4.556 -0.002 0.000 0.279 91 H C -1.008 174.200 175.328 -0.200 0.000 1.089 91 H CA -0.525 55.439 56.048 -0.139 0.000 1.150 91 H CB -0.051 29.732 29.762 0.036 0.000 1.575 91 H HN 0.473 nan 8.280 nan 0.000 0.547 92 Y N 0.915 120.810 120.300 -0.676 0.000 2.524 92 Y HA 0.507 5.056 4.550 -0.003 0.000 0.344 92 Y C 0.466 176.053 175.900 -0.523 0.000 1.012 92 Y CA 0.893 58.628 58.100 -0.609 0.000 1.068 92 Y CB 1.884 39.752 38.460 -0.985 0.000 1.249 92 Y HN 0.488 nan 8.280 nan 0.000 0.468 93 G N 1.566 109.667 108.800 -1.166 0.000 2.384 93 G HA2 0.120 4.078 3.960 -0.002 0.000 0.204 93 G HA3 0.120 4.078 3.960 -0.002 0.000 0.204 93 G C -0.938 173.696 174.900 -0.444 0.000 1.237 93 G CA -0.497 44.221 45.100 -0.637 0.000 1.060 93 G HN 1.237 nan 8.290 nan 0.000 0.514 94 T N -0.034 114.376 114.554 -0.239 0.000 2.797 94 T HA 0.723 5.072 4.350 -0.002 0.000 0.279 94 T C -2.473 172.154 174.700 -0.122 0.000 0.991 94 T CA -1.185 60.812 62.100 -0.171 0.000 0.979 94 T CB 1.918 70.718 68.868 -0.115 0.000 0.943 94 T HN 0.482 nan 8.240 nan 0.000 0.444 95 P HA 0.257 nan 4.420 nan 0.000 0.269 95 P C -1.962 175.310 177.300 -0.046 0.000 1.215 95 P CA -0.869 62.184 63.100 -0.079 0.000 0.780 95 P CB -0.187 31.468 31.700 -0.075 0.000 0.898 96 P HA 0.231 nan 4.420 nan 0.000 0.278 96 P C -0.987 176.301 177.300 -0.021 0.000 1.238 96 P CA 0.015 63.105 63.100 -0.018 0.000 0.794 96 P CB 0.872 32.577 31.700 0.008 0.000 0.955 97 L N 1.155 122.350 121.223 -0.048 0.000 2.332 97 L HA 0.445 4.784 4.340 -0.002 0.000 0.269 97 L C 0.811 177.653 176.870 -0.046 0.000 1.016 97 L CA -0.766 54.038 54.840 -0.060 0.000 0.809 97 L CB 1.440 43.400 42.059 -0.165 0.000 1.280 97 L HN 0.365 nan 8.230 nan 0.000 0.447 98 T N -0.057 114.496 114.554 -0.002 0.000 2.922 98 T HA 0.530 4.878 4.350 -0.002 0.000 0.285 98 T C -0.686 173.972 174.700 -0.069 0.000 1.005 98 T CA -0.178 61.938 62.100 0.027 0.000 1.061 98 T CB 0.952 69.857 68.868 0.060 0.000 1.007 98 T HN 0.091 nan 8.240 nan 0.000 0.502 99 F N 0.344 120.320 119.950 0.043 0.000 2.522 99 F HA 0.602 5.127 4.527 -0.003 0.000 0.324 99 F C 0.977 176.826 175.800 0.082 0.000 1.077 99 F CA -0.728 57.303 58.000 0.052 0.000 0.944 99 F CB 1.578 40.587 39.000 0.015 0.000 1.175 99 F HN 0.722 nan 8.300 nan 0.000 0.468 100 G N 0.407 109.415 108.800 0.346 0.000 2.503 100 G HA2 0.380 4.338 3.960 -0.002 0.000 0.257 100 G HA3 0.380 4.338 3.960 -0.002 0.000 0.257 100 G C 0.985 176.068 174.900 0.306 0.000 1.214 100 G CA -0.203 45.042 45.100 0.242 0.000 0.839 100 G HN 0.965 nan 8.290 nan 0.000 0.559 101 G N -0.247 108.675 108.800 0.204 0.000 2.516 101 G HA2 0.370 4.329 3.960 -0.002 0.000 0.221 101 G HA3 0.370 4.329 3.960 -0.002 0.000 0.221 101 G C 1.137 176.139 174.900 0.169 0.000 1.107 101 G CA 1.048 46.258 45.100 0.183 0.000 0.747 101 G HN 2.070 nan 8.290 nan 0.000 0.567 102 G N -1.913 106.934 108.800 0.079 0.000 2.716 102 G HA2 0.307 4.266 3.960 -0.002 0.000 0.686 102 G HA3 0.307 4.266 3.960 -0.002 0.000 0.686 102 G C -0.213 174.591 174.900 -0.161 0.000 1.337 102 G CA 0.205 45.090 45.100 -0.358 0.000 0.829 102 G HN 1.511 nan 8.290 nan 0.000 0.599 103 T N -0.655 113.808 114.554 -0.151 0.000 2.881 103 T HA 0.704 5.053 4.350 -0.002 0.000 0.290 103 T C -0.260 174.463 174.700 0.039 0.000 1.000 103 T CA -0.671 61.434 62.100 0.009 0.000 0.978 103 T CB 1.562 70.487 68.868 0.096 0.000 0.997 103 T HN 0.705 nan 8.240 nan 0.000 0.443 104 K N 2.704 123.136 120.400 0.054 0.000 2.227 104 K HA 0.534 4.853 4.320 -0.002 0.000 0.280 104 K C -0.881 175.809 176.600 0.151 0.000 1.041 104 K CA -0.860 55.479 56.287 0.087 0.000 0.905 104 K CB 1.290 33.827 32.500 0.061 0.000 1.068 104 K HN 0.453 nan 8.250 nan 0.000 0.470 105 L N 3.636 124.998 121.223 0.232 0.000 2.298 105 L HA 0.277 4.616 4.340 -0.002 0.000 0.284 105 L C -1.006 176.116 176.870 0.420 0.000 1.013 105 L CA 0.097 55.131 54.840 0.324 0.000 0.824 105 L CB 0.952 43.244 42.059 0.388 0.000 1.221 105 L HN 0.603 nan 8.230 nan 0.000 0.418 106 E N 4.456 124.817 120.200 0.268 0.000 2.299 106 E HA 0.531 4.880 4.350 -0.002 0.000 0.265 106 E C -0.786 175.646 176.600 -0.281 0.000 0.911 106 E CA -0.918 55.480 56.400 -0.002 0.000 0.789 106 E CB 2.216 31.899 29.700 -0.029 0.000 1.246 106 E HN 0.474 nan 8.360 nan 0.000 0.427 107 I N 1.431 121.570 120.570 -0.719 0.000 2.779 107 I HA 0.093 4.261 4.170 -0.002 0.000 0.285 107 I C 0.993 176.960 176.117 -0.249 0.000 1.134 107 I CA -0.494 60.402 61.300 -0.674 0.000 1.398 107 I CB 0.201 37.794 38.000 -0.679 0.000 1.404 107 I HN 0.253 nan 8.210 nan 0.000 0.587 108 K N 0.000 120.317 120.400 -0.139 0.000 2.780 108 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 108 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 108 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543