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 1sgf_1_Y DATA FIRST_RESID 8 DATA SEQUENCE HMGEFSVcDS VSVWVGDKTT ATDIKGKEVT VLAEVNINNS VFRQYFFETK DATA SEQUENCE cRASNPVESG cRGIDSKHWN SYcTTTHTFV KALTTDEKQA AWRFIRIDTA DATA SEQUENCE cVcVLSRKAT R 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.374 175.328 0.076 0.000 0.993 8 H CA 0.000 56.075 56.048 0.044 0.000 1.023 8 H CB 0.000 29.775 29.762 0.022 0.000 1.292 9 M N 2.290 121.930 119.600 0.068 0.000 2.568 9 M HA 0.441 4.854 4.480 -0.113 0.000 0.226 9 M C 1.746 178.096 176.300 0.082 0.000 1.148 9 M CA 1.003 56.348 55.300 0.074 0.000 1.007 9 M CB 0.540 33.166 32.600 0.045 0.000 1.651 9 M HN 0.725 nan 8.290 nan 0.000 0.488 10 G N -0.932 107.928 108.800 0.101 0.000 3.069 10 G HA2 0.318 4.210 3.960 -0.113 0.000 0.205 10 G HA3 0.318 4.210 3.960 -0.113 0.000 0.205 10 G C -0.594 174.302 174.900 -0.008 0.000 1.771 10 G CA -0.500 44.629 45.100 0.047 0.000 0.739 10 G HN 0.251 nan 8.290 nan 0.000 0.784 11 E N -0.183 119.993 120.200 -0.040 0.000 2.283 11 E HA 0.546 4.828 4.350 -0.113 0.000 0.271 11 E C -1.201 175.392 176.600 -0.013 0.000 1.031 11 E CA -0.304 55.994 56.400 -0.170 0.000 0.868 11 E CB 1.437 31.072 29.700 -0.108 0.000 1.094 11 E HN 0.350 nan 8.360 nan 0.000 0.401 12 F N -1.921 118.022 119.950 -0.012 0.000 2.713 12 F HA 0.454 4.909 4.527 -0.119 0.000 0.311 12 F C -0.494 175.296 175.800 -0.018 0.000 1.141 12 F CA -1.260 56.732 58.000 -0.013 0.000 0.939 12 F CB 0.749 39.743 39.000 -0.011 0.000 1.325 12 F HN 0.127 nan 8.300 nan 0.000 0.453 13 S N 0.604 116.467 115.700 0.272 0.000 2.576 13 S HA 0.249 4.651 4.470 -0.113 0.000 0.276 13 S C 0.839 175.559 174.600 0.200 0.000 1.339 13 S CA -0.491 57.798 58.200 0.150 0.000 1.039 13 S CB 1.565 64.812 63.200 0.078 0.000 0.902 13 S HN 0.642 nan 8.310 nan 0.000 0.516 14 V N 2.220 122.197 119.914 0.105 0.000 2.548 14 V HA -0.037 4.016 4.120 -0.113 0.000 0.249 14 V C 0.483 176.610 176.094 0.056 0.000 1.055 14 V CA 1.102 63.456 62.300 0.090 0.000 1.065 14 V CB 0.036 31.870 31.823 0.019 0.000 0.681 14 V HN 0.876 nan 8.190 nan 0.000 0.462 15 c N -0.028 118.590 118.600 0.030 0.000 2.482 15 c HA 0.473 4.975 4.570 -0.113 0.000 0.317 15 c C -0.429 173.664 174.090 0.004 0.000 1.197 15 c CA -1.363 54.971 56.329 0.008 0.000 1.432 15 c CB 1.118 43.620 42.510 -0.013 0.000 2.062 15 c HN 0.370 nan 8.230 nan 0.000 0.471 16 D N 1.930 122.327 120.400 -0.006 0.000 2.341 16 D HA 0.522 5.094 4.640 -0.113 0.000 0.245 16 D C 0.146 176.431 176.300 -0.025 0.000 1.106 16 D CA 0.749 54.741 54.000 -0.014 0.000 0.905 16 D CB 1.054 41.839 40.800 -0.024 0.000 1.202 16 D HN 0.751 nan 8.370 nan 0.000 0.426 17 S N -0.378 115.304 115.700 -0.030 0.000 2.661 17 S HA 0.821 5.223 4.470 -0.113 0.000 0.285 17 S C -0.872 173.692 174.600 -0.059 0.000 1.138 17 S CA -0.894 57.276 58.200 -0.050 0.000 0.855 17 S CB 1.480 64.647 63.200 -0.056 0.000 1.136 17 S HN 0.386 nan 8.310 nan 0.000 0.484 18 V N -1.610 118.251 119.914 -0.088 0.000 2.808 18 V HA 0.852 4.904 4.120 -0.113 0.000 0.308 18 V C -0.757 175.229 176.094 -0.181 0.000 1.099 18 V CA -0.614 61.624 62.300 -0.103 0.000 0.920 18 V CB 1.359 33.132 31.823 -0.083 0.000 1.014 18 V HN 0.893 nan 8.190 nan 0.000 0.425 19 S N 3.235 118.798 115.700 -0.228 0.000 2.449 19 S HA 0.866 5.268 4.470 -0.113 0.000 0.310 19 S C -0.177 174.139 174.600 -0.474 0.000 1.096 19 S CA -0.466 57.451 58.200 -0.473 0.000 1.095 19 S CB 1.450 64.338 63.200 -0.520 0.000 1.007 19 S HN 1.647 nan 8.310 nan 0.000 0.474 20 V N 0.189 119.769 119.914 -0.557 0.000 3.040 20 V HA 0.761 4.813 4.120 -0.113 0.000 0.312 20 V C -1.801 174.094 176.094 -0.331 0.000 1.115 20 V CA -1.343 60.772 62.300 -0.309 0.000 0.998 20 V CB 1.312 33.074 31.823 -0.102 0.000 1.042 20 V HN 0.882 nan 8.190 nan 0.000 0.433 21 W N 1.295 122.607 121.300 0.020 0.000 2.391 21 W HA 0.730 5.351 4.660 -0.065 0.000 0.311 21 W C -0.469 176.168 176.519 0.197 0.000 1.087 21 W CA -0.641 56.798 57.345 0.157 0.000 1.209 21 W CB 1.927 31.474 29.460 0.145 0.000 1.273 21 W HN 0.552 nan 8.180 nan 0.000 0.482 22 V N 3.183 123.392 119.914 0.491 0.000 2.394 22 V HA 0.628 4.680 4.120 -0.113 0.000 0.282 22 V C 0.555 176.872 176.094 0.371 0.000 1.031 22 V CA -0.415 62.108 62.300 0.371 0.000 0.881 22 V CB 1.216 33.213 31.823 0.291 0.000 0.982 22 V HN 0.853 nan 8.190 nan 0.000 0.451 23 G N 2.253 111.194 108.800 0.236 0.000 3.651 23 G HA2 0.143 4.036 3.960 -0.113 0.000 0.267 23 G HA3 0.143 4.036 3.960 -0.113 0.000 0.267 23 G C 0.238 175.120 174.900 -0.031 0.000 1.009 23 G CA 0.207 45.272 45.100 -0.059 0.000 0.866 23 G HN 0.744 nan 8.290 nan 0.000 0.488 24 D N -0.015 120.421 120.400 0.061 0.000 2.538 24 D HA 0.123 4.696 4.640 -0.113 0.000 0.231 24 D C 0.339 176.673 176.300 0.055 0.000 1.229 24 D CA -0.414 53.612 54.000 0.043 0.000 0.828 24 D CB 0.178 41.009 40.800 0.051 0.000 1.035 24 D HN 0.118 nan 8.370 nan 0.000 0.495 25 K N 0.615 121.070 120.400 0.091 0.000 2.339 25 K HA 0.203 4.455 4.320 -0.113 0.000 0.286 25 K C 0.308 176.948 176.600 0.068 0.000 1.050 25 K CA 0.144 56.492 56.287 0.101 0.000 0.956 25 K CB 0.796 33.409 32.500 0.188 0.000 0.990 25 K HN 0.003 nan 8.250 nan 0.000 0.475 26 T N -0.627 113.948 114.554 0.035 0.000 2.987 26 T HA 0.026 4.308 4.350 -0.113 0.000 0.248 26 T C 0.445 175.148 174.700 0.006 0.000 0.997 26 T CA -0.035 62.075 62.100 0.016 0.000 1.013 26 T CB 0.238 69.110 68.868 0.007 0.000 1.077 26 T HN 0.664 nan 8.240 nan 0.000 0.483 27 T N 0.546 115.101 114.554 0.002 0.000 2.887 27 T HA 0.861 5.143 4.350 -0.113 0.000 0.288 27 T C -0.862 173.825 174.700 -0.021 0.000 1.021 27 T CA -0.869 61.226 62.100 -0.008 0.000 1.000 27 T CB 2.188 71.052 68.868 -0.005 0.000 1.034 27 T HN 0.478 nan 8.240 nan 0.000 0.467 28 A N 1.334 124.139 122.820 -0.024 0.000 2.594 28 A HA 0.749 5.001 4.320 -0.113 0.000 0.295 28 A C -0.447 177.130 177.584 -0.011 0.000 1.071 28 A CA -1.064 50.952 52.037 -0.035 0.000 0.685 28 A CB 1.366 20.324 19.000 -0.069 0.000 1.285 28 A HN 0.837 nan 8.150 nan 0.000 0.405 29 T N 2.645 117.196 114.554 -0.005 0.000 2.801 29 T HA 0.461 4.744 4.350 -0.113 0.000 0.306 29 T C -0.087 174.644 174.700 0.051 0.000 1.020 29 T CA -0.470 61.637 62.100 0.012 0.000 0.948 29 T CB 0.362 69.227 68.868 -0.004 0.000 0.962 29 T HN 0.791 nan 8.240 nan 0.000 0.465 30 D N 2.482 122.922 120.400 0.067 0.000 2.346 30 D HA 0.037 4.610 4.640 -0.113 0.000 0.249 30 D C 1.418 177.807 176.300 0.148 0.000 1.308 30 D CA -0.926 53.147 54.000 0.122 0.000 0.987 30 D CB 0.774 41.635 40.800 0.102 0.000 1.114 30 D HN 0.400 nan 8.370 nan 0.000 0.529 31 I N -0.775 119.884 120.570 0.148 0.000 2.454 31 I HA -0.220 3.882 4.170 -0.113 0.000 0.254 31 I C 1.746 177.854 176.117 -0.014 0.000 1.156 31 I CA 1.098 62.400 61.300 0.004 0.000 1.433 31 I CB -0.029 37.786 38.000 -0.309 0.000 1.082 31 I HN 0.264 nan 8.210 nan 0.000 0.432 32 K N 0.598 121.008 120.400 0.017 0.000 2.487 32 K HA 0.151 4.403 4.320 -0.113 0.000 0.192 32 K C 1.150 177.760 176.600 0.017 0.000 1.027 32 K CA 0.674 56.965 56.287 0.008 0.000 1.054 32 K CB 0.220 32.728 32.500 0.014 0.000 0.824 32 K HN 0.545 nan 8.250 nan 0.000 0.510 33 G N 2.264 111.082 108.800 0.031 0.000 2.157 33 G HA2 -0.303 3.590 3.960 -0.113 0.000 0.248 33 G HA3 -0.303 3.590 3.960 -0.113 0.000 0.248 33 G C -0.058 174.853 174.900 0.019 0.000 0.979 33 G CA 0.095 45.209 45.100 0.025 0.000 0.650 33 G HN 0.303 nan 8.290 nan 0.000 0.529 34 K N 0.632 121.046 120.400 0.022 0.000 2.156 34 K HA 0.496 4.748 4.320 -0.113 0.000 0.271 34 K C 0.273 176.882 176.600 0.016 0.000 0.995 34 K CA -0.622 55.675 56.287 0.017 0.000 0.890 34 K CB 0.747 33.257 32.500 0.017 0.000 1.073 34 K HN 0.205 nan 8.250 nan 0.000 0.454 35 E N 2.249 122.454 120.200 0.009 0.000 2.344 35 E HA 0.153 4.435 4.350 -0.113 0.000 0.270 35 E C -1.417 175.185 176.600 0.004 0.000 1.021 35 E CA -0.214 56.189 56.400 0.004 0.000 0.887 35 E CB 1.021 30.721 29.700 0.001 0.000 0.997 35 E HN 0.268 nan 8.360 nan 0.000 0.429 36 V N 3.457 123.372 119.914 0.002 0.000 3.114 36 V HA 0.424 4.477 4.120 -0.113 0.000 0.308 36 V C -0.966 175.123 176.094 -0.009 0.000 1.168 36 V CA -0.555 61.744 62.300 -0.002 0.000 1.015 36 V CB 2.797 34.622 31.823 0.005 0.000 1.050 36 V HN 0.805 nan 8.190 nan 0.000 0.433 37 T N 3.925 118.470 114.554 -0.014 0.000 2.767 37 T HA 0.529 4.811 4.350 -0.113 0.000 0.288 37 T C -0.513 174.172 174.700 -0.025 0.000 0.963 37 T CA -0.211 61.878 62.100 -0.018 0.000 1.019 37 T CB 1.140 69.996 68.868 -0.020 0.000 0.923 37 T HN 0.541 nan 8.240 nan 0.000 0.468 38 V N 5.471 125.377 119.914 -0.013 0.000 2.383 38 V HA 0.375 4.428 4.120 -0.113 0.000 0.275 38 V C 0.334 176.418 176.094 -0.015 0.000 1.036 38 V CA -0.898 61.401 62.300 -0.001 0.000 0.889 38 V CB 0.530 32.387 31.823 0.058 0.000 0.985 38 V HN 0.727 nan 8.190 nan 0.000 0.459 39 L N 3.424 124.610 121.223 -0.063 0.000 2.418 39 L HA 0.489 4.761 4.340 -0.113 0.000 0.265 39 L C 1.498 178.307 176.870 -0.102 0.000 1.143 39 L CA -0.201 54.586 54.840 -0.090 0.000 0.809 39 L CB 0.916 42.895 42.059 -0.133 0.000 1.124 39 L HN 0.731 nan 8.230 nan 0.000 0.456 40 A N 1.058 123.812 122.820 -0.110 0.000 2.081 40 A HA 0.091 4.344 4.320 -0.113 0.000 0.214 40 A C 0.526 178.003 177.584 -0.178 0.000 1.158 40 A CA 0.479 52.429 52.037 -0.145 0.000 0.724 40 A CB 0.019 18.943 19.000 -0.126 0.000 0.826 40 A HN 0.738 nan 8.150 nan 0.000 0.463 41 E N -0.402 119.693 120.200 -0.176 0.000 2.222 41 E HA 0.504 4.787 4.350 -0.113 0.000 0.267 41 E C -1.450 174.980 176.600 -0.284 0.000 0.884 41 E CA -0.644 55.636 56.400 -0.199 0.000 0.764 41 E CB 2.081 31.703 29.700 -0.131 0.000 1.169 41 E HN -0.042 nan 8.360 nan 0.000 0.413 42 V N 2.125 121.778 119.914 -0.434 0.000 3.109 42 V HA 0.371 4.423 4.120 -0.113 0.000 0.317 42 V C -0.831 175.080 176.094 -0.304 0.000 1.074 42 V CA -0.526 61.478 62.300 -0.493 0.000 1.033 42 V CB 1.660 32.918 31.823 -0.941 0.000 1.111 42 V HN 0.591 nan 8.190 nan 0.000 0.458 43 N N 3.369 121.965 118.700 -0.173 0.000 2.607 43 N HA 0.508 5.180 4.740 -0.113 0.000 0.271 43 N C -1.427 174.087 175.510 0.006 0.000 1.142 43 N CA -0.057 52.949 53.050 -0.074 0.000 0.810 43 N CB 1.373 39.829 38.487 -0.052 0.000 1.306 43 N HN 0.613 nan 8.380 nan 0.000 0.536 44 I N 1.570 122.153 120.570 0.022 0.000 2.571 44 I HA 0.321 4.423 4.170 -0.113 0.000 0.289 44 I C -0.839 175.317 176.117 0.065 0.000 1.115 44 I CA -0.340 61.002 61.300 0.071 0.000 1.045 44 I CB 0.957 39.035 38.000 0.130 0.000 1.238 44 I HN 0.334 nan 8.210 nan 0.000 0.424 45 N N 5.222 123.951 118.700 0.048 0.000 2.696 45 N HA -0.253 4.420 4.740 -0.113 0.000 0.256 45 N C 0.323 175.857 175.510 0.039 0.000 1.031 45 N CA 1.407 54.481 53.050 0.040 0.000 0.730 45 N CB -1.229 37.284 38.487 0.043 0.000 0.894 45 N HN 0.863 nan 8.380 nan 0.000 0.544 46 N N -2.265 116.453 118.700 0.030 0.000 2.753 46 N HA -0.259 4.413 4.740 -0.113 0.000 0.251 46 N C -1.108 174.420 175.510 0.031 0.000 1.097 46 N CA 1.508 54.573 53.050 0.025 0.000 0.786 46 N CB -0.946 37.554 38.487 0.022 0.000 1.137 46 N HN 0.766 nan 8.380 nan 0.000 0.566 47 S N -2.518 113.206 115.700 0.041 0.000 2.595 47 S HA 0.745 5.147 4.470 -0.113 0.000 0.281 47 S C -0.508 174.117 174.600 0.041 0.000 1.117 47 S CA -0.711 57.521 58.200 0.054 0.000 0.873 47 S CB 2.487 65.739 63.200 0.087 0.000 1.108 47 S HN 0.106 nan 8.310 nan 0.000 0.477 48 V N 3.134 123.078 119.914 0.050 0.000 2.328 48 V HA 0.658 4.710 4.120 -0.113 0.000 0.278 48 V C -0.963 175.210 176.094 0.131 0.000 1.021 48 V CA -0.494 61.824 62.300 0.029 0.000 0.838 48 V CB 0.158 31.989 31.823 0.014 0.000 0.999 48 V HN 0.822 nan 8.190 nan 0.000 0.447 49 F N 4.146 124.103 119.950 0.012 0.000 2.547 49 F HA 0.778 5.237 4.527 -0.113 0.000 0.316 49 F C -0.627 175.167 175.800 -0.010 0.000 1.121 49 F CA -1.777 56.233 58.000 0.017 0.000 0.911 49 F CB 1.277 40.296 39.000 0.031 0.000 1.179 49 F HN 0.419 nan 8.300 nan 0.000 0.443 50 R N 2.812 123.512 120.500 0.333 0.000 2.441 50 R HA 0.301 4.573 4.340 -0.113 0.000 0.284 50 R C -0.449 175.898 176.300 0.078 0.000 1.070 50 R CA -0.403 55.746 56.100 0.082 0.000 1.047 50 R CB 0.807 31.093 30.300 -0.024 0.000 1.016 50 R HN 0.837 nan 8.270 nan 0.000 0.477 51 Q N 3.416 123.104 119.800 -0.186 0.000 2.324 51 Q HA 0.074 4.346 4.340 -0.113 0.000 0.257 51 Q C -1.302 174.330 176.000 -0.613 0.000 1.080 51 Q CA 0.367 55.988 55.803 -0.302 0.000 0.907 51 Q CB 0.698 29.238 28.738 -0.330 0.000 1.274 51 Q HN 0.474 nan 8.270 nan 0.000 0.434 52 Y N 2.012 122.121 120.300 -0.319 0.000 2.393 52 Y HA 0.431 4.911 4.550 -0.116 0.000 0.341 52 Y C -0.602 175.168 175.900 -0.218 0.000 0.988 52 Y CA -0.764 57.243 58.100 -0.154 0.000 1.078 52 Y CB 1.201 39.664 38.460 0.005 0.000 1.203 52 Y HN 0.414 nan 8.280 nan 0.000 0.453 53 F N 2.915 123.162 119.950 0.496 0.000 2.507 53 F HA 0.358 4.812 4.527 -0.122 0.000 0.325 53 F C -0.752 175.268 175.800 0.366 0.000 1.116 53 F CA -1.216 57.017 58.000 0.389 0.000 0.930 53 F CB 1.128 40.263 39.000 0.225 0.000 1.146 53 F HN 0.293 nan 8.300 nan 0.000 0.447 54 F N 3.587 123.668 119.950 0.219 0.000 2.413 54 F HA 0.366 4.868 4.527 -0.043 0.000 0.359 54 F C 0.026 175.766 175.800 -0.100 0.000 1.122 54 F CA -0.199 57.660 58.000 -0.235 0.000 1.160 54 F CB 0.208 38.885 39.000 -0.538 0.000 1.146 54 F HN 0.480 nan 8.300 nan 0.000 0.514 55 E N 3.153 123.116 120.200 -0.395 0.000 2.227 55 E HA 0.466 4.748 4.350 -0.113 0.000 0.268 55 E C -0.998 175.340 176.600 -0.436 0.000 0.907 55 E CA -0.948 55.281 56.400 -0.287 0.000 0.786 55 E CB 2.056 31.676 29.700 -0.133 0.000 1.191 55 E HN 0.408 nan 8.360 nan 0.000 0.411 56 T N 2.729 117.111 114.554 -0.287 0.000 2.937 56 T HA 0.357 4.639 4.350 -0.113 0.000 0.297 56 T C -0.755 173.836 174.700 -0.182 0.000 0.991 56 T CA -0.866 61.081 62.100 -0.255 0.000 0.990 56 T CB 1.011 69.751 68.868 -0.213 0.000 0.991 56 T HN 0.264 nan 8.240 nan 0.000 0.440 57 K N 0.754 121.062 120.400 -0.155 0.000 2.313 57 K HA 0.790 5.042 4.320 -0.113 0.000 0.235 57 K C -0.566 175.977 176.600 -0.095 0.000 1.035 57 K CA -0.803 55.409 56.287 -0.125 0.000 0.868 57 K CB 0.996 33.435 32.500 -0.100 0.000 1.232 57 K HN 0.480 nan 8.250 nan 0.000 0.459 58 c N 1.046 119.602 118.600 -0.074 0.000 2.534 58 c HA 0.262 4.764 4.570 -0.113 0.000 0.385 58 c C 1.816 175.883 174.090 -0.039 0.000 1.264 58 c CA -0.361 55.939 56.329 -0.049 0.000 2.342 58 c CB 0.254 42.746 42.510 -0.030 0.000 2.564 58 c HN 0.828 nan 8.230 nan 0.000 0.603 59 R N 0.557 121.038 120.500 -0.032 0.000 2.140 59 R HA 0.311 4.583 4.340 -0.113 0.000 0.213 59 R C 0.385 176.675 176.300 -0.017 0.000 1.059 59 R CA 0.824 56.908 56.100 -0.027 0.000 1.000 59 R CB 0.201 30.484 30.300 -0.028 0.000 0.910 59 R HN 0.872 nan 8.270 nan 0.000 0.455 60 A N -1.296 121.517 122.820 -0.011 0.000 2.608 60 A HA 0.301 4.554 4.320 -0.113 0.000 0.292 60 A C 0.201 177.793 177.584 0.014 0.000 1.066 60 A CA -0.533 51.503 52.037 -0.001 0.000 0.676 60 A CB 1.130 20.128 19.000 -0.004 0.000 1.277 60 A HN 0.121 nan 8.150 nan 0.000 0.413 61 S N -0.019 115.697 115.700 0.026 0.000 2.446 61 S HA 0.058 4.460 4.470 -0.113 0.000 0.225 61 S C 0.315 174.953 174.600 0.064 0.000 1.016 61 S CA 1.062 59.296 58.200 0.057 0.000 0.943 61 S CB -0.279 62.951 63.200 0.049 0.000 0.786 61 S HN 0.593 nan 8.310 nan 0.000 0.508 62 N N 1.903 120.626 118.700 0.038 0.000 2.682 62 N HA 0.428 5.100 4.740 -0.113 0.000 0.252 62 N C -2.641 172.878 175.510 0.015 0.000 1.081 62 N CA -1.488 51.582 53.050 0.034 0.000 0.844 62 N CB 1.684 40.188 38.487 0.028 0.000 1.167 62 N HN 0.016 nan 8.380 nan 0.000 0.523 63 P HA -0.038 nan 4.420 nan 0.000 0.226 63 P C -0.481 176.810 177.300 -0.016 0.000 1.153 63 P CA 0.869 63.963 63.100 -0.011 0.000 0.777 63 P CB 0.614 32.304 31.700 -0.016 0.000 0.794 64 V N -1.351 118.563 119.914 0.000 0.000 3.012 64 V HA 0.081 4.133 4.120 -0.113 0.000 0.307 64 V C 0.822 176.927 176.094 0.018 0.000 1.166 64 V CA -0.624 61.678 62.300 0.003 0.000 0.974 64 V CB 2.220 34.046 31.823 0.005 0.000 1.040 64 V HN -0.249 nan 8.190 nan 0.000 0.428 65 E N 1.399 121.609 120.200 0.017 0.000 2.114 65 E HA -0.209 4.074 4.350 -0.113 0.000 0.199 65 E C 1.941 178.563 176.600 0.036 0.000 1.008 65 E CA 1.875 58.289 56.400 0.023 0.000 0.810 65 E CB -0.185 29.525 29.700 0.018 0.000 0.739 65 E HN 0.860 nan 8.360 nan 0.000 0.456 66 S N -0.886 114.839 115.700 0.042 0.000 2.595 66 S HA 0.219 4.622 4.470 -0.113 0.000 0.235 66 S C 1.143 175.788 174.600 0.076 0.000 0.974 66 S CA 0.224 58.459 58.200 0.059 0.000 0.942 66 S CB -0.297 62.940 63.200 0.062 0.000 0.766 66 S HN 0.480 nan 8.310 nan 0.000 0.536 67 G N 0.184 109.026 108.800 0.069 0.000 2.545 67 G HA2 -0.169 3.723 3.960 -0.113 0.000 0.211 67 G HA3 -0.169 3.723 3.960 -0.113 0.000 0.211 67 G C -0.209 174.727 174.900 0.060 0.000 1.167 67 G CA -0.542 44.608 45.100 0.083 0.000 1.151 67 G HN 0.658 nan 8.290 nan 0.000 0.581 68 c N 1.546 120.176 118.600 0.050 0.000 2.580 68 c HA 0.689 5.191 4.570 -0.113 0.000 0.371 68 c C 1.271 175.386 174.090 0.042 0.000 1.308 68 c CA -0.479 55.868 56.329 0.030 0.000 2.428 68 c CB 0.171 42.681 42.510 0.001 0.000 2.529 68 c HN 0.701 nan 8.230 nan 0.000 0.657 69 R N 0.608 121.139 120.500 0.053 0.000 2.490 69 R HA 0.425 4.697 4.340 -0.113 0.000 0.280 69 R C 1.220 177.582 176.300 0.103 0.000 1.077 69 R CA 0.936 57.087 56.100 0.085 0.000 1.065 69 R CB 0.153 30.525 30.300 0.120 0.000 1.003 69 R HN 1.185 nan 8.270 nan 0.000 0.470 70 G N 2.022 110.886 108.800 0.107 0.000 2.148 70 G HA2 -0.231 3.661 3.960 -0.113 0.000 0.254 70 G HA3 -0.231 3.661 3.960 -0.113 0.000 0.254 70 G C 0.202 175.132 174.900 0.051 0.000 0.981 70 G CA -0.241 44.910 45.100 0.085 0.000 0.670 70 G HN 0.409 nan 8.290 nan 0.000 0.528 71 I N 0.683 121.288 120.570 0.058 0.000 2.499 71 I HA 0.273 4.376 4.170 -0.113 0.000 0.296 71 I C 0.204 176.404 176.117 0.138 0.000 0.992 71 I CA -0.867 60.471 61.300 0.063 0.000 1.297 71 I CB 1.367 39.402 38.000 0.057 0.000 1.410 71 I HN 0.013 nan 8.210 nan 0.000 0.507 72 D N 3.145 123.685 120.400 0.233 0.000 2.498 72 D HA 0.026 4.599 4.640 -0.113 0.000 0.229 72 D C 1.278 177.762 176.300 0.307 0.000 1.188 72 D CA 0.033 54.205 54.000 0.287 0.000 1.028 72 D CB 0.442 41.468 40.800 0.376 0.000 1.087 72 D HN 0.485 nan 8.370 nan 0.000 0.510 73 S N 2.344 118.162 115.700 0.197 0.000 2.528 73 S HA -0.162 4.240 4.470 -0.113 0.000 0.244 73 S C 1.307 175.976 174.600 0.114 0.000 0.982 73 S CA 0.688 58.981 58.200 0.155 0.000 0.953 73 S CB -0.063 63.200 63.200 0.105 0.000 0.754 73 S HN 0.418 nan 8.310 nan 0.000 0.529 74 K N -0.501 119.975 120.400 0.127 0.000 2.372 74 K HA 0.246 4.499 4.320 -0.113 0.000 0.200 74 K C 0.508 177.058 176.600 -0.083 0.000 1.022 74 K CA 0.184 56.495 56.287 0.041 0.000 1.125 74 K CB 0.194 32.736 32.500 0.070 0.000 0.855 74 K HN 0.467 nan 8.250 nan 0.000 0.524 75 H N -2.418 116.602 119.070 -0.083 0.000 3.412 75 H HA 0.167 4.655 4.556 -0.113 0.000 0.233 75 H C -0.872 174.144 175.328 -0.520 0.000 0.953 75 H CA -0.112 55.731 56.048 -0.341 0.000 1.049 75 H CB 0.685 30.187 29.762 -0.434 0.000 1.406 75 H HN 0.019 nan 8.280 nan 0.000 0.557 76 W N 1.311 122.689 121.300 0.130 0.000 2.736 76 W HA 0.446 5.039 4.660 -0.110 0.000 0.335 76 W C -0.637 175.919 176.519 0.063 0.000 1.059 76 W CA -0.735 56.659 57.345 0.082 0.000 1.226 76 W CB 0.994 30.494 29.460 0.068 0.000 1.416 76 W HN -0.103 nan 8.180 nan 0.000 0.505 77 N N 1.453 120.341 118.700 0.314 0.000 2.456 77 N HA 0.577 5.249 4.740 -0.113 0.000 0.288 77 N C -0.760 174.893 175.510 0.238 0.000 1.059 77 N CA -0.240 52.943 53.050 0.220 0.000 0.946 77 N CB 1.029 39.624 38.487 0.180 0.000 1.150 77 N HN 0.419 nan 8.380 nan 0.000 0.479 78 S N 1.199 117.021 115.700 0.204 0.000 2.564 78 S HA 0.642 5.045 4.470 -0.113 0.000 0.274 78 S C -1.362 173.375 174.600 0.229 0.000 1.124 78 S CA -0.866 57.427 58.200 0.154 0.000 0.869 78 S CB 1.216 64.464 63.200 0.080 0.000 1.105 78 S HN 0.628 nan 8.310 nan 0.000 0.472 79 Y N -2.057 118.260 120.300 0.028 0.000 2.552 79 Y HA 0.775 5.256 4.550 -0.116 0.000 0.337 79 Y C -1.207 174.696 175.900 0.005 0.000 1.094 79 Y CA -1.469 56.641 58.100 0.017 0.000 1.028 79 Y CB 0.296 38.767 38.460 0.018 0.000 1.321 79 Y HN 0.814 nan 8.280 nan 0.000 0.456 80 c N 2.062 120.751 118.600 0.149 0.000 2.350 80 c HA 0.817 5.319 4.570 -0.113 0.000 0.348 80 c C 0.304 174.466 174.090 0.120 0.000 1.260 80 c CA -0.123 56.233 56.329 0.046 0.000 1.966 80 c CB 0.842 43.370 42.510 0.030 0.000 2.380 80 c HN 0.880 nan 8.230 nan 0.000 0.535 81 T N 1.351 115.929 114.554 0.041 0.000 2.903 81 T HA 0.498 4.780 4.350 -0.113 0.000 0.299 81 T C -0.506 174.187 174.700 -0.012 0.000 1.093 81 T CA -0.184 61.962 62.100 0.077 0.000 1.002 81 T CB 1.358 70.317 68.868 0.150 0.000 1.127 81 T HN 0.683 nan 8.240 nan 0.000 0.488 82 T N 3.513 118.046 114.554 -0.036 0.000 2.780 82 T HA 0.432 4.714 4.350 -0.113 0.000 0.294 82 T C 0.099 174.651 174.700 -0.246 0.000 0.949 82 T CA -0.217 61.791 62.100 -0.153 0.000 1.074 82 T CB 0.867 69.617 68.868 -0.197 0.000 0.910 82 T HN 0.572 nan 8.240 nan 0.000 0.501 83 T N 3.601 118.000 114.554 -0.258 0.000 2.907 83 T HA 0.415 4.698 4.350 -0.113 0.000 0.284 83 T C -0.227 174.235 174.700 -0.396 0.000 1.004 83 T CA -0.521 61.452 62.100 -0.211 0.000 1.063 83 T CB 0.444 69.248 68.868 -0.107 0.000 0.992 83 T HN 0.572 nan 8.240 nan 0.000 0.483 84 H N -0.120 118.870 119.070 -0.133 0.000 2.693 84 H HA 0.791 5.286 4.556 -0.103 0.000 0.348 84 H C 0.276 175.433 175.328 -0.286 0.000 1.222 84 H CA -0.571 55.352 56.048 -0.208 0.000 1.270 84 H CB 1.667 31.271 29.762 -0.264 0.000 1.798 84 H HN 0.570 nan 8.280 nan 0.000 0.592 85 T N -0.221 114.198 114.554 -0.226 0.000 2.787 85 T HA 0.544 4.826 4.350 -0.113 0.000 0.297 85 T C -1.816 172.633 174.700 -0.419 0.000 1.221 85 T CA -0.718 61.215 62.100 -0.279 0.000 1.006 85 T CB 0.551 69.387 68.868 -0.053 0.000 1.328 85 T HN 0.295 nan 8.240 nan 0.000 0.509 86 F N 1.516 121.509 119.950 0.072 0.000 2.449 86 F HA 0.698 5.162 4.527 -0.106 0.000 0.342 86 F C -0.112 175.854 175.800 0.277 0.000 1.127 86 F CA -0.714 57.355 58.000 0.115 0.000 0.975 86 F CB 1.898 40.862 39.000 -0.060 0.000 1.146 86 F HN 0.193 nan 8.300 nan 0.000 0.444 87 V N 2.859 123.082 119.914 0.515 0.000 2.604 87 V HA 0.387 4.439 4.120 -0.113 0.000 0.305 87 V C -0.340 176.049 176.094 0.492 0.000 1.043 87 V CA -1.298 61.302 62.300 0.500 0.000 0.888 87 V CB 2.079 34.138 31.823 0.393 0.000 0.995 87 V HN 0.525 nan 8.190 nan 0.000 0.429 88 K N 3.188 123.787 120.400 0.333 0.000 2.349 88 K HA 0.651 4.904 4.320 -0.113 0.000 0.288 88 K C -0.257 176.553 176.600 0.350 0.000 1.058 88 K CA 0.326 56.632 56.287 0.031 0.000 0.953 88 K CB 0.651 33.026 32.500 -0.208 0.000 0.997 88 K HN 0.945 nan 8.250 nan 0.000 0.477 89 A N 3.817 126.784 122.820 0.245 0.000 2.479 89 A HA 0.569 4.821 4.320 -0.113 0.000 0.296 89 A C -1.686 175.743 177.584 -0.259 0.000 1.121 89 A CA -0.903 51.216 52.037 0.136 0.000 0.743 89 A CB 0.958 20.163 19.000 0.341 0.000 1.323 89 A HN 0.652 nan 8.150 nan 0.000 0.415 90 L N 1.811 122.664 121.223 -0.616 0.000 2.360 90 L HA 0.594 4.866 4.340 -0.113 0.000 0.276 90 L C 0.344 177.022 176.870 -0.320 0.000 1.121 90 L CA 1.068 55.453 54.840 -0.758 0.000 0.845 90 L CB 0.530 42.072 42.059 -0.861 0.000 1.143 90 L HN 0.920 nan 8.230 nan 0.000 0.452 91 T N 0.266 114.680 114.554 -0.233 0.000 2.864 91 T HA 0.616 4.898 4.350 -0.113 0.000 0.299 91 T C -0.353 174.294 174.700 -0.088 0.000 1.166 91 T CA -0.806 61.225 62.100 -0.115 0.000 1.007 91 T CB 1.575 70.408 68.868 -0.057 0.000 1.219 91 T HN 0.453 nan 8.240 nan 0.000 0.506 92 T N 1.711 116.230 114.554 -0.058 0.000 2.824 92 T HA 0.559 4.842 4.350 -0.113 0.000 0.282 92 T C -1.268 173.418 174.700 -0.023 0.000 0.993 92 T CA -0.474 61.602 62.100 -0.041 0.000 0.967 92 T CB 1.302 70.145 68.868 -0.041 0.000 0.960 92 T HN 0.783 nan 8.240 nan 0.000 0.441 93 D N 3.100 123.492 120.400 -0.014 0.000 2.502 93 D HA 0.070 4.642 4.640 -0.113 0.000 0.301 93 D C 0.131 176.428 176.300 -0.005 0.000 1.202 93 D CA -0.545 53.452 54.000 -0.006 0.000 0.878 93 D CB 0.255 41.056 40.800 0.002 0.000 1.062 93 D HN 0.693 nan 8.370 nan 0.000 0.499 94 E N 3.086 123.281 120.200 -0.008 0.000 0.804 94 E HA -0.333 3.950 4.350 -0.113 0.000 0.289 94 E C 0.517 177.114 176.600 -0.005 0.000 0.679 94 E CA 1.502 57.898 56.400 -0.007 0.000 1.015 94 E CB -0.358 29.339 29.700 -0.006 0.000 0.772 94 E HN 0.774 nan 8.360 nan 0.000 0.308 95 K N 0.694 121.090 120.400 -0.006 0.000 1.620 95 K HA -0.090 4.162 4.320 -0.113 0.000 0.342 95 K C -0.171 176.427 176.600 -0.004 0.000 1.574 95 K CA -0.210 56.075 56.287 -0.004 0.000 1.634 95 K CB -0.573 31.927 32.500 -0.000 0.000 1.777 95 K HN 0.289 nan 8.250 nan 0.000 0.329 96 Q N 0.610 120.408 119.800 -0.004 0.000 2.399 96 Q HA 0.760 5.032 4.340 -0.113 0.000 0.276 96 Q C -1.560 174.434 176.000 -0.011 0.000 1.098 96 Q CA -0.520 55.282 55.803 -0.002 0.000 0.827 96 Q CB 2.567 31.309 28.738 0.007 0.000 1.386 96 Q HN 0.409 nan 8.270 nan 0.000 0.443 97 A N 0.891 123.704 122.820 -0.013 0.000 2.323 97 A HA 0.805 5.057 4.320 -0.113 0.000 0.305 97 A C -1.202 176.373 177.584 -0.016 0.000 1.275 97 A CA -0.196 51.820 52.037 -0.035 0.000 0.804 97 A CB 0.734 19.707 19.000 -0.045 0.000 1.152 97 A HN 0.623 nan 8.150 nan 0.000 0.487 98 A N 1.487 124.293 122.820 -0.024 0.000 2.566 98 A HA 0.719 4.972 4.320 -0.113 0.000 0.292 98 A C -1.703 175.894 177.584 0.021 0.000 1.112 98 A CA -0.627 51.437 52.037 0.045 0.000 0.707 98 A CB 0.708 19.749 19.000 0.069 0.000 1.302 98 A HN 0.812 nan 8.150 nan 0.000 0.409 99 W N 1.884 123.158 121.300 -0.044 0.000 2.507 99 W HA 0.529 5.120 4.660 -0.115 0.000 0.334 99 W C 0.637 177.089 176.519 -0.112 0.000 1.165 99 W CA 0.295 57.597 57.345 -0.071 0.000 1.460 99 W CB 0.557 29.965 29.460 -0.086 0.000 1.404 99 W HN 0.517 nan 8.180 nan 0.000 0.435 100 R N 2.338 122.884 120.500 0.077 0.000 2.711 100 R HA 0.517 4.790 4.340 -0.113 0.000 0.284 100 R C -1.007 175.319 176.300 0.043 0.000 0.968 100 R CA -1.348 54.778 56.100 0.043 0.000 0.924 100 R CB 1.493 31.832 30.300 0.066 0.000 1.162 100 R HN 0.067 nan 8.270 nan 0.000 0.465 101 F N 3.285 123.310 119.950 0.125 0.000 2.502 101 F HA 0.210 4.668 4.527 -0.116 0.000 0.371 101 F C 0.895 176.794 175.800 0.165 0.000 1.083 101 F CA -0.347 57.745 58.000 0.153 0.000 1.174 101 F CB 0.330 39.380 39.000 0.085 0.000 1.096 101 F HN 0.333 nan 8.300 nan 0.000 0.545 102 I N 1.101 121.877 120.570 0.343 0.000 2.607 102 I HA 0.570 4.673 4.170 -0.113 0.000 0.305 102 I C -0.098 176.141 176.117 0.204 0.000 0.995 102 I CA -1.217 60.204 61.300 0.203 0.000 1.148 102 I CB 1.637 39.647 38.000 0.017 0.000 1.323 102 I HN 0.407 nan 8.210 nan 0.000 0.461 103 R N 5.009 125.579 120.500 0.117 0.000 2.296 103 R HA 0.451 4.723 4.340 -0.113 0.000 0.323 103 R C -1.053 175.212 176.300 -0.059 0.000 1.067 103 R CA -0.334 55.745 56.100 -0.035 0.000 0.946 103 R CB 0.398 30.650 30.300 -0.081 0.000 0.991 103 R HN 0.570 nan 8.270 nan 0.000 0.448 104 I N 3.434 123.964 120.570 -0.067 0.000 2.474 104 I HA 0.193 4.295 4.170 -0.113 0.000 0.294 104 I C -0.272 175.836 176.117 -0.015 0.000 1.005 104 I CA -0.937 60.335 61.300 -0.048 0.000 1.113 104 I CB 1.849 39.818 38.000 -0.052 0.000 1.289 104 I HN 0.517 nan 8.210 nan 0.000 0.436 105 D N 4.332 124.705 120.400 -0.044 0.000 2.383 105 D HA 0.207 4.779 4.640 -0.113 0.000 0.252 105 D C 0.975 177.175 176.300 -0.166 0.000 1.166 105 D CA 0.305 54.190 54.000 -0.191 0.000 0.879 105 D CB 1.328 42.022 40.800 -0.178 0.000 1.164 105 D HN 0.618 nan 8.370 nan 0.000 0.462 106 T N -0.945 113.493 114.554 -0.193 0.000 2.966 106 T HA 0.504 4.787 4.350 -0.113 0.000 0.254 106 T C 0.504 175.140 174.700 -0.107 0.000 0.961 106 T CA -0.204 61.828 62.100 -0.113 0.000 0.915 106 T CB 0.741 69.576 68.868 -0.055 0.000 1.186 106 T HN 0.476 nan 8.240 nan 0.000 0.505 107 A N -0.154 122.583 122.820 -0.139 0.000 2.588 107 A HA 0.713 4.965 4.320 -0.113 0.000 0.290 107 A C -1.612 175.904 177.584 -0.113 0.000 1.136 107 A CA -0.797 51.178 52.037 -0.104 0.000 0.681 107 A CB 1.285 20.242 19.000 -0.073 0.000 1.282 107 A HN 0.385 nan 8.150 nan 0.000 0.421 108 c N 2.075 120.625 118.600 -0.083 0.000 2.437 108 c HA 0.681 5.183 4.570 -0.113 0.000 0.307 108 c C -0.179 173.874 174.090 -0.062 0.000 1.093 108 c CA -0.121 56.164 56.329 -0.072 0.000 1.463 108 c CB -1.106 41.369 42.510 -0.059 0.000 1.926 108 c HN 1.257 nan 8.230 nan 0.000 0.420 109 V N 3.372 123.243 119.914 -0.071 0.000 2.834 109 V HA 0.726 4.779 4.120 -0.113 0.000 0.313 109 V C 0.236 176.266 176.094 -0.107 0.000 1.060 109 V CA -0.637 61.614 62.300 -0.081 0.000 0.989 109 V CB 1.148 32.921 31.823 -0.083 0.000 1.041 109 V HN 0.850 nan 8.190 nan 0.000 0.459 110 c N 3.269 121.794 118.600 -0.126 0.000 2.319 110 c HA 0.829 5.331 4.570 -0.113 0.000 0.335 110 c C -0.034 173.904 174.090 -0.253 0.000 1.274 110 c CA -0.046 56.179 56.329 -0.172 0.000 1.806 110 c CB -0.037 42.400 42.510 -0.121 0.000 2.329 110 c HN 0.885 nan 8.230 nan 0.000 0.524 111 V N 6.638 126.293 119.914 -0.431 0.000 2.667 111 V HA 0.646 4.699 4.120 -0.113 0.000 0.308 111 V C -0.444 175.445 176.094 -0.341 0.000 1.048 111 V CA -0.614 61.401 62.300 -0.476 0.000 0.928 111 V CB 1.592 32.944 31.823 -0.786 0.000 1.004 111 V HN 0.725 nan 8.190 nan 0.000 0.444 112 L N 2.922 124.045 121.223 -0.168 0.000 2.341 112 L HA 0.871 5.143 4.340 -0.113 0.000 0.267 112 L C 0.030 176.980 176.870 0.133 0.000 1.009 112 L CA 0.311 55.145 54.840 -0.011 0.000 0.819 112 L CB 2.417 44.399 42.059 -0.128 0.000 1.323 112 L HN 0.960 nan 8.230 nan 0.000 0.425 113 S N 1.400 117.264 115.700 0.274 0.000 2.651 113 S HA 0.726 5.129 4.470 -0.113 0.000 0.279 113 S C -0.833 173.967 174.600 0.333 0.000 1.148 113 S CA -1.003 57.358 58.200 0.268 0.000 0.837 113 S CB 1.969 65.289 63.200 0.200 0.000 1.138 113 S HN 0.520 nan 8.310 nan 0.000 0.478 114 R N 0.637 121.244 120.500 0.179 0.000 2.312 114 R HA 0.395 4.667 4.340 -0.113 0.000 0.311 114 R C -0.666 175.611 176.300 -0.039 0.000 1.004 114 R CA -0.517 55.578 56.100 -0.008 0.000 0.902 114 R CB 0.769 31.013 30.300 -0.092 0.000 1.073 114 R HN 0.612 nan 8.270 nan 0.000 0.457 115 K N 2.443 122.780 120.400 -0.106 0.000 2.368 115 K HA 0.095 4.348 4.320 -0.113 0.000 0.282 115 K C 0.370 176.903 176.600 -0.111 0.000 1.035 115 K CA 0.158 56.393 56.287 -0.086 0.000 0.973 115 K CB 1.272 33.708 32.500 -0.106 0.000 0.957 115 K HN 0.748 nan 8.250 nan 0.000 0.474 116 A N 2.619 125.397 122.820 -0.069 0.000 2.251 116 A HA -0.012 4.240 4.320 -0.113 0.000 0.209 116 A C 0.608 178.145 177.584 -0.077 0.000 1.187 116 A CA 0.202 52.198 52.037 -0.068 0.000 0.823 116 A CB -0.272 18.704 19.000 -0.040 0.000 0.846 116 A HN 0.756 nan 8.150 nan 0.000 0.486 117 T N -0.701 113.801 114.554 -0.087 0.000 2.814 117 T HA 0.517 4.799 4.350 -0.113 0.000 0.297 117 T C 0.177 174.806 174.700 -0.118 0.000 0.956 117 T CA -0.508 61.541 62.100 -0.085 0.000 1.123 117 T CB 1.048 69.873 68.868 -0.072 0.000 0.902 117 T HN 0.404 nan 8.240 nan 0.000 0.528 118 R N 0.000 120.443 120.500 -0.094 0.000 2.786 118 R HA 0.000 4.272 4.340 -0.113 0.000 0.208 118 R CA 0.000 56.039 56.100 -0.101 0.000 0.921 118 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535