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 2x18_1_B DATA FIRST_RESID 4 DATA SEQUENCE VTIVKEGWVQ KRGEYIKNWR PRYFLLKTDG SFIGYKEKPQ DVDLPYPLNN DATA SEQUENCE FSVAKCQLMK TERPKPNTFI IRCLQWTTVI ERTFHVDTPE EREEWTEAIQ DATA SEQUENCE AVADRLQRQE EERM 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.099 176.094 0.008 0.000 1.182 4 V CA 0.000 62.304 62.300 0.007 0.000 1.235 4 V CB 0.000 31.830 31.823 0.011 0.000 1.184 5 T N 1.943 116.501 114.554 0.008 0.000 2.907 5 T HA 0.849 5.199 4.350 0.000 0.000 0.290 5 T C -0.494 174.215 174.700 0.015 0.000 1.066 5 T CA -0.825 61.279 62.100 0.008 0.000 1.012 5 T CB 2.046 70.913 68.868 -0.001 0.000 1.184 5 T HN 0.408 nan 8.240 nan 0.000 0.522 6 I N 2.304 122.884 120.570 0.018 0.000 2.325 6 I HA 0.206 4.376 4.170 0.000 0.000 0.291 6 I C 1.160 177.277 176.117 -0.000 0.000 1.019 6 I CA -0.582 60.735 61.300 0.029 0.000 1.302 6 I CB 1.553 39.579 38.000 0.042 0.000 1.401 6 I HN 0.512 nan 8.210 nan 0.000 0.485 7 V N 5.412 125.322 119.914 -0.006 0.000 2.446 7 V HA 0.009 4.129 4.120 0.000 0.000 0.244 7 V C 0.711 176.737 176.094 -0.114 0.000 1.039 7 V CA 1.254 63.522 62.300 -0.053 0.000 1.045 7 V CB -0.278 31.514 31.823 -0.051 0.000 0.681 7 V HN 0.701 nan 8.190 nan 0.000 0.459 8 K N 0.296 120.624 120.400 -0.119 0.000 2.542 8 K HA 0.430 4.750 4.320 0.000 0.000 0.259 8 K C -1.534 174.984 176.600 -0.137 0.000 0.932 8 K CA -0.575 55.531 56.287 -0.301 0.000 0.820 8 K CB 2.088 34.147 32.500 -0.736 0.000 1.345 8 K HN 0.455 nan 8.250 nan 0.000 0.432 9 E N 1.758 121.875 120.200 -0.138 0.000 2.383 9 E HA 0.803 5.153 4.350 0.000 0.000 0.275 9 E C -0.571 175.974 176.600 -0.091 0.000 0.918 9 E CA -1.314 55.102 56.400 0.026 0.000 0.764 9 E CB 2.322 32.083 29.700 0.101 0.000 1.252 9 E HN 0.713 nan 8.360 nan 0.000 0.449 10 G N 0.752 109.370 108.800 -0.303 0.000 2.316 10 G HA2 0.210 4.170 3.960 0.000 0.000 0.296 10 G HA3 0.210 4.170 3.960 0.000 0.000 0.296 10 G C -2.033 172.631 174.900 -0.395 0.000 1.399 10 G CA -1.221 43.670 45.100 -0.348 0.000 0.833 10 G HN 0.432 nan 8.290 nan 0.000 0.565 11 W N 0.506 121.819 121.300 0.021 0.000 2.253 11 W HA 0.487 5.147 4.660 0.000 0.000 0.322 11 W C 0.801 177.420 176.519 0.167 0.000 1.342 11 W CA 0.118 57.553 57.345 0.150 0.000 1.218 11 W CB 1.461 31.051 29.460 0.217 0.000 1.205 11 W HN 0.542 nan 8.180 nan 0.000 0.551 12 V N 0.623 120.790 119.914 0.421 0.000 3.130 12 V HA 0.512 4.632 4.120 0.000 0.000 0.310 12 V C -0.676 175.529 176.094 0.184 0.000 1.158 12 V CA -1.456 60.977 62.300 0.220 0.000 1.029 12 V CB 1.937 33.807 31.823 0.078 0.000 1.057 12 V HN 0.411 nan 8.190 nan 0.000 0.436 13 Q N 1.891 121.648 119.800 -0.070 0.000 2.257 13 Q HA 0.524 4.864 4.340 0.000 0.000 0.255 13 Q C -0.952 175.107 176.000 0.098 0.000 0.920 13 Q CA -0.263 55.491 55.803 -0.082 0.000 0.927 13 Q CB 2.284 30.653 28.738 -0.615 0.000 1.229 13 Q HN 0.832 nan 8.270 nan 0.000 0.433 14 K N 2.354 122.867 120.400 0.188 0.000 2.378 14 K HA 0.367 4.687 4.320 0.000 0.000 0.252 14 K C -0.677 175.895 176.600 -0.048 0.000 0.931 14 K CA -0.626 55.606 56.287 -0.091 0.000 0.794 14 K CB 1.555 33.918 32.500 -0.228 0.000 1.181 14 K HN 0.465 nan 8.250 nan 0.000 0.425 15 R N 1.461 121.759 120.500 -0.338 0.000 2.491 15 R HA 0.106 4.446 4.340 0.000 0.000 0.283 15 R C 0.516 176.637 176.300 -0.298 0.000 1.072 15 R CA -0.124 55.692 56.100 -0.475 0.000 1.048 15 R CB 0.725 30.601 30.300 -0.707 0.000 0.983 15 R HN 0.773 nan 8.270 nan 0.000 0.450 16 G N 1.227 109.907 108.800 -0.200 0.000 2.614 16 G HA2 -0.057 3.903 3.960 0.000 0.000 0.239 16 G HA3 -0.057 3.903 3.960 0.000 0.000 0.239 16 G C 0.543 175.357 174.900 -0.143 0.000 1.240 16 G CA -0.436 44.599 45.100 -0.108 0.000 0.842 16 G HN 0.637 nan 8.290 nan 0.000 0.584 17 E N 0.784 120.921 120.200 -0.106 0.000 2.318 17 E HA -0.004 4.346 4.350 0.000 0.000 0.193 17 E C 1.019 177.442 176.600 -0.295 0.000 0.998 17 E CA 0.879 57.149 56.400 -0.217 0.000 0.859 17 E CB 0.233 29.786 29.700 -0.245 0.000 0.812 17 E HN 0.731 nan 8.360 nan 0.000 0.492 18 Y N 0.219 120.478 120.300 -0.069 0.000 2.439 18 Y HA 0.252 4.802 4.550 0.000 0.000 0.281 18 Y C 1.341 177.200 175.900 -0.067 0.000 1.145 18 Y CA -0.123 57.943 58.100 -0.056 0.000 1.252 18 Y CB 0.467 38.905 38.460 -0.037 0.000 1.271 18 Y HN -0.201 nan 8.280 nan 0.000 0.516 19 I N 1.809 122.447 120.570 0.113 0.000 2.342 19 I HA 0.099 4.269 4.170 0.000 0.000 0.291 19 I C 0.563 176.646 176.117 -0.055 0.000 1.010 19 I CA 0.011 61.320 61.300 0.015 0.000 1.308 19 I CB 1.354 39.364 38.000 0.016 0.000 1.400 19 I HN 0.137 nan 8.210 nan 0.000 0.488 20 K N 3.565 123.899 120.400 -0.110 0.000 2.505 20 K HA 0.088 4.408 4.320 0.000 0.000 0.192 20 K C 0.106 176.529 176.600 -0.296 0.000 1.025 20 K CA -0.134 56.026 56.287 -0.211 0.000 1.086 20 K CB -0.212 32.155 32.500 -0.223 0.000 0.840 20 K HN 0.525 nan 8.250 nan 0.000 0.514 21 N N 0.805 119.395 118.700 -0.183 0.000 2.374 21 N HA -0.075 4.665 4.740 0.000 0.000 0.241 21 N C -0.474 174.944 175.510 -0.153 0.000 1.262 21 N CA 0.307 53.267 53.050 -0.149 0.000 0.880 21 N CB 0.271 38.748 38.487 -0.017 0.000 1.105 21 N HN 0.054 nan 8.380 nan 0.000 0.438 22 W N 0.659 121.964 121.300 0.009 0.000 2.253 22 W HA 0.282 4.942 4.660 -0.000 0.000 0.322 22 W C 0.755 177.286 176.519 0.019 0.000 1.342 22 W CA -0.516 56.839 57.345 0.017 0.000 1.218 22 W CB 0.591 30.103 29.460 0.087 0.000 1.205 22 W HN -0.031 nan 8.180 nan 0.000 0.551 23 R N 2.430 123.089 120.500 0.265 0.000 2.744 23 R HA 0.500 4.840 4.340 0.000 0.000 0.279 23 R C -2.701 173.724 176.300 0.209 0.000 0.977 23 R CA -2.135 54.079 56.100 0.191 0.000 0.906 23 R CB 1.251 31.636 30.300 0.141 0.000 1.197 23 R HN 0.281 nan 8.270 nan 0.000 0.463 24 P HA 0.345 nan 4.420 nan 0.000 0.276 24 P C -0.864 176.724 177.300 0.481 0.000 1.230 24 P CA -0.323 62.949 63.100 0.287 0.000 0.776 24 P CB 0.740 32.505 31.700 0.109 0.000 0.888 25 R N 2.265 123.125 120.500 0.599 0.000 2.698 25 R HA 0.339 4.679 4.340 0.000 0.000 0.275 25 R C -1.263 175.238 176.300 0.336 0.000 1.001 25 R CA -0.860 55.520 56.100 0.467 0.000 0.896 25 R CB 1.676 32.237 30.300 0.435 0.000 1.218 25 R HN 0.518 nan 8.270 nan 0.000 0.462 26 Y N 1.999 122.164 120.300 -0.226 0.000 2.369 26 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 26 Y C -1.103 174.676 175.900 -0.203 0.000 0.961 26 Y CA -0.493 57.306 58.100 -0.501 0.000 1.186 26 Y CB 0.553 38.428 38.460 -0.975 0.000 1.139 26 Y HN 0.435 nan 8.280 nan 0.000 0.494 27 F N 5.444 125.133 119.950 -0.436 0.000 2.458 27 F HA 0.592 5.119 4.527 0.000 0.000 0.330 27 F C -1.200 174.564 175.800 -0.061 0.000 1.082 27 F CA -0.831 56.986 58.000 -0.304 0.000 0.995 27 F CB 1.420 40.017 39.000 -0.672 0.000 1.170 27 F HN 0.226 nan 8.300 nan 0.000 0.478 28 L N 4.101 125.460 121.223 0.226 0.000 2.356 28 L HA 0.486 4.826 4.340 0.000 0.000 0.277 28 L C -1.072 176.069 176.870 0.452 0.000 0.996 28 L CA -0.585 54.447 54.840 0.321 0.000 0.822 28 L CB 1.557 43.759 42.059 0.238 0.000 1.256 28 L HN 0.393 nan 8.230 nan 0.000 0.413 29 L N 4.155 125.682 121.223 0.507 0.000 2.272 29 L HA 0.588 4.928 4.340 0.000 0.000 0.289 29 L C -0.477 176.498 176.870 0.175 0.000 1.032 29 L CA 0.046 55.127 54.840 0.401 0.000 0.810 29 L CB 0.568 42.815 42.059 0.315 0.000 1.205 29 L HN 0.521 nan 8.230 nan 0.000 0.422 30 K N 1.890 122.363 120.400 0.122 0.000 2.238 30 K HA 0.419 4.739 4.320 0.000 0.000 0.239 30 K C 0.933 177.550 176.600 0.028 0.000 0.987 30 K CA 0.009 56.334 56.287 0.063 0.000 0.857 30 K CB 1.535 34.071 32.500 0.060 0.000 1.154 30 K HN 0.694 nan 8.250 nan 0.000 0.439 31 T N -2.463 112.099 114.554 0.013 0.000 2.977 31 T HA -0.142 4.208 4.350 0.000 0.000 0.271 31 T C 1.057 175.757 174.700 0.000 0.000 1.105 31 T CA 1.376 63.475 62.100 -0.001 0.000 1.116 31 T CB -0.350 68.515 68.868 -0.004 0.000 0.878 31 T HN 0.700 nan 8.240 nan 0.000 0.509 32 D N 0.791 121.196 120.400 0.008 0.000 2.340 32 D HA 0.223 4.863 4.640 0.000 0.000 0.220 32 D C 1.636 177.940 176.300 0.007 0.000 1.039 32 D CA 0.495 54.499 54.000 0.008 0.000 0.866 32 D CB -0.703 40.104 40.800 0.012 0.000 0.913 32 D HN 0.566 nan 8.370 nan 0.000 0.523 33 G N -0.408 108.395 108.800 0.005 0.000 2.175 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 33 G C 0.265 175.171 174.900 0.010 0.000 0.982 33 G CA 0.159 45.258 45.100 -0.001 0.000 0.641 33 G HN 0.399 nan 8.290 nan 0.000 0.527 34 S N 0.518 116.234 115.700 0.026 0.000 2.531 34 S HA 0.549 5.019 4.470 0.000 0.000 0.279 34 S C -0.615 174.040 174.600 0.091 0.000 1.305 34 S CA 0.014 58.231 58.200 0.028 0.000 1.058 34 S CB 0.983 64.198 63.200 0.026 0.000 0.899 34 S HN 0.552 nan 8.310 nan 0.000 0.493 35 F N 4.646 124.444 119.950 -0.252 0.000 2.430 35 F HA 0.553 5.080 4.527 0.000 0.000 0.362 35 F C -0.811 174.852 175.800 -0.227 0.000 1.103 35 F CA -1.608 56.224 58.000 -0.279 0.000 1.045 35 F CB 0.210 38.846 39.000 -0.606 0.000 1.276 35 F HN 0.387 nan 8.300 nan 0.000 0.444 36 I N 4.612 125.071 120.570 -0.186 0.000 2.406 36 I HA 0.561 4.731 4.170 0.000 0.000 0.290 36 I C 0.284 175.867 176.117 -0.891 0.000 0.999 36 I CA -0.882 60.166 61.300 -0.420 0.000 1.124 36 I CB 1.936 39.804 38.000 -0.220 0.000 1.289 36 I HN 0.641 nan 8.210 nan 0.000 0.441 37 G N 5.164 113.153 108.800 -1.352 0.000 2.461 37 G HA2 0.694 4.654 3.960 0.000 0.000 0.323 37 G HA3 0.694 4.654 3.960 0.000 0.000 0.323 37 G C -1.640 172.666 174.900 -0.990 0.000 1.229 37 G CA -0.251 43.788 45.100 -1.767 0.000 0.941 37 G HN 0.419 nan 8.290 nan 0.000 0.477 38 Y N -0.269 119.781 120.300 -0.415 0.000 2.602 38 Y HA 0.367 4.917 4.550 0.000 0.000 0.342 38 Y C 1.583 177.442 175.900 -0.069 0.000 1.029 38 Y CA -0.721 57.275 58.100 -0.173 0.000 1.080 38 Y CB 2.366 40.750 38.460 -0.127 0.000 1.284 38 Y HN 0.550 nan 8.280 nan 0.000 0.485 39 K N -0.789 119.719 120.400 0.181 0.000 2.217 39 K HA 0.028 4.348 4.320 0.000 0.000 0.202 39 K C -0.135 176.635 176.600 0.283 0.000 1.051 39 K CA 1.702 58.113 56.287 0.206 0.000 0.952 39 K CB -0.665 31.932 32.500 0.161 0.000 0.736 39 K HN 0.851 nan 8.250 nan 0.000 0.453 40 E N -1.389 118.899 120.200 0.148 0.000 2.458 40 E HA 0.325 4.675 4.350 0.000 0.000 0.278 40 E C -1.376 175.032 176.600 -0.320 0.000 1.004 40 E CA -1.270 55.168 56.400 0.063 0.000 0.823 40 E CB 0.935 30.717 29.700 0.136 0.000 1.396 40 E HN 0.039 nan 8.360 nan 0.000 0.463 41 K N 1.729 121.742 120.400 -0.645 0.000 2.453 41 K HA 0.099 4.419 4.320 0.000 0.000 0.280 41 K C -1.967 174.282 176.600 -0.585 0.000 1.045 41 K CA -1.095 54.533 56.287 -1.099 0.000 1.059 41 K CB 0.175 32.033 32.500 -1.070 0.000 0.901 41 K HN 0.280 nan 8.250 nan 0.000 0.475 42 P HA 0.031 nan 4.420 nan 0.000 0.276 42 P C -0.900 176.195 177.300 -0.342 0.000 1.243 42 P CA -0.237 62.527 63.100 -0.560 0.000 0.768 42 P CB 0.988 32.046 31.700 -1.071 0.000 0.856 43 Q N 2.282 121.950 119.800 -0.220 0.000 2.417 43 Q HA 0.031 4.371 4.340 0.000 0.000 0.241 43 Q C 0.982 176.912 176.000 -0.117 0.000 1.008 43 Q CA 0.071 55.792 55.803 -0.137 0.000 0.901 43 Q CB 0.407 29.096 28.738 -0.082 0.000 1.259 43 Q HN 0.404 nan 8.270 nan 0.000 0.489 44 D N 0.611 120.965 120.400 -0.077 0.000 2.116 44 D HA -0.164 4.476 4.640 0.000 0.000 0.193 44 D C 1.740 178.033 176.300 -0.012 0.000 0.998 44 D CA 1.744 55.713 54.000 -0.050 0.000 0.836 44 D CB -0.211 40.571 40.800 -0.030 0.000 0.951 44 D HN 0.481 nan 8.370 nan 0.000 0.449 45 V N -0.852 119.068 119.914 0.009 0.000 2.568 45 V HA -0.157 3.963 4.120 0.000 0.000 0.253 45 V C 1.285 177.463 176.094 0.140 0.000 1.072 45 V CA 1.795 64.133 62.300 0.063 0.000 1.084 45 V CB -0.404 31.443 31.823 0.041 0.000 0.676 45 V HN -0.034 nan 8.190 nan 0.000 0.469 46 D N 0.074 120.526 120.400 0.086 0.000 2.354 46 D HA 0.169 4.809 4.640 0.000 0.000 0.209 46 D C 2.068 178.488 176.300 0.201 0.000 1.015 46 D CA 0.471 54.575 54.000 0.173 0.000 0.867 46 D CB 0.258 41.090 40.800 0.053 0.000 0.933 46 D HN 0.445 nan 8.370 nan 0.000 0.520 47 L N 1.041 122.294 121.223 0.050 0.000 2.081 47 L HA -0.162 4.178 4.340 0.000 0.000 0.212 47 L C -0.537 176.398 176.870 0.109 0.000 1.080 47 L CA 1.375 56.249 54.840 0.056 0.000 0.754 47 L CB -1.560 40.490 42.059 -0.015 0.000 0.893 47 L HN 0.043 nan 8.230 nan 0.000 0.433 48 P HA -0.097 nan 4.420 nan 0.000 0.245 48 P C -0.391 176.513 177.300 -0.661 0.000 1.212 48 P CA 1.002 63.836 63.100 -0.444 0.000 0.774 48 P CB 0.019 31.283 31.700 -0.727 0.000 0.999 49 Y N 0.409 120.782 120.300 0.123 0.000 2.480 49 Y HA 0.309 4.859 4.550 0.000 0.000 0.356 49 Y C -2.010 173.911 175.900 0.035 0.000 0.922 49 Y CA -2.965 55.179 58.100 0.074 0.000 1.146 49 Y CB -0.080 38.423 38.460 0.072 0.000 1.185 49 Y HN 0.012 nan 8.280 nan 0.000 0.624 50 P HA 0.145 nan 4.420 nan 0.000 0.274 50 P C 0.713 177.859 177.300 -0.257 0.000 1.237 50 P CA -0.184 62.604 63.100 -0.519 0.000 0.793 50 P CB 1.927 33.178 31.700 -0.749 0.000 0.977 51 L N 0.636 121.690 121.223 -0.281 0.000 2.240 51 L HA 0.001 4.341 4.340 0.000 0.000 0.211 51 L C 0.472 177.279 176.870 -0.105 0.000 1.106 51 L CA 1.147 55.916 54.840 -0.119 0.000 0.793 51 L CB -0.475 41.545 42.059 -0.064 0.000 0.927 51 L HN 0.450 nan 8.230 nan 0.000 0.446 52 N N -0.233 118.336 118.700 -0.218 0.000 2.225 52 N HA 0.380 5.120 4.740 0.000 0.000 0.298 52 N C -0.980 174.455 175.510 -0.125 0.000 1.076 52 N CA -0.569 52.447 53.050 -0.057 0.000 0.792 52 N CB 1.343 39.891 38.487 0.102 0.000 1.498 52 N HN -0.153 nan 8.380 nan 0.000 0.474 53 N N 1.770 120.506 118.700 0.060 0.000 2.655 53 N HA 0.333 5.074 4.740 0.000 0.000 0.277 53 N C -2.060 173.552 175.510 0.168 0.000 1.177 53 N CA -0.589 52.459 53.050 -0.004 0.000 0.882 53 N CB 0.460 38.915 38.487 -0.053 0.000 1.481 53 N HN 0.506 nan 8.380 nan 0.000 0.547 54 F N 0.108 120.116 119.950 0.096 0.000 2.664 54 F HA 0.733 5.260 4.527 -0.000 0.000 0.317 54 F C -0.156 175.711 175.800 0.112 0.000 1.108 54 F CA -1.084 56.964 58.000 0.078 0.000 0.957 54 F CB 1.166 40.212 39.000 0.077 0.000 1.365 54 F HN 0.132 nan 8.300 nan 0.000 0.475 55 S N 0.197 116.051 115.700 0.258 0.000 2.541 55 S HA 0.501 4.971 4.470 0.000 0.000 0.283 55 S C 0.424 175.148 174.600 0.207 0.000 1.196 55 S CA -0.144 58.134 58.200 0.129 0.000 1.062 55 S CB 1.429 64.660 63.200 0.052 0.000 1.009 55 S HN 1.321 nan 8.310 nan 0.000 0.502 56 V N 2.620 122.588 119.914 0.091 0.000 3.596 56 V HA 0.552 4.672 4.120 0.000 0.000 0.289 56 V C 0.846 176.955 176.094 0.026 0.000 1.336 56 V CA 0.135 62.475 62.300 0.067 0.000 1.137 56 V CB -1.112 30.680 31.823 -0.052 0.000 0.966 56 V HN 0.879 nan 8.190 nan 0.000 0.428 57 A N 1.178 124.010 122.820 0.019 0.000 2.546 57 A HA 0.349 4.669 4.320 0.000 0.000 0.243 57 A C 1.168 178.753 177.584 0.002 0.000 1.063 57 A CA 0.702 52.740 52.037 0.003 0.000 0.757 57 A CB -0.332 18.667 19.000 -0.002 0.000 0.991 57 A HN 0.713 nan 8.150 nan 0.000 0.503 58 K N -0.517 119.882 120.400 -0.002 0.000 3.274 58 K HA -0.226 4.094 4.320 0.000 0.000 0.300 58 K C 0.461 177.062 176.600 0.002 0.000 1.230 58 K CA 0.860 57.146 56.287 -0.002 0.000 0.884 58 K CB -2.958 29.539 32.500 -0.004 0.000 1.242 58 K HN 1.175 nan 8.250 nan 0.000 0.467 59 C N -0.049 119.256 119.300 0.008 0.000 2.656 59 C HA 0.415 4.876 4.460 0.000 0.000 0.391 59 C C 0.623 175.620 174.990 0.013 0.000 1.300 59 C CA -0.634 58.395 59.018 0.017 0.000 2.302 59 C CB 0.642 28.404 27.740 0.037 0.000 2.655 59 C HN 0.344 nan 8.230 nan 0.000 0.656 60 Q N 1.071 120.883 119.800 0.020 0.000 2.306 60 Q HA 0.776 5.116 4.340 0.000 0.000 0.265 60 Q C -1.039 174.985 176.000 0.041 0.000 1.022 60 Q CA -0.481 55.335 55.803 0.022 0.000 0.853 60 Q CB 2.020 30.769 28.738 0.017 0.000 1.327 60 Q HN 0.747 nan 8.270 nan 0.000 0.449 61 L N 1.887 123.136 121.223 0.043 0.000 2.386 61 L HA 0.623 4.963 4.340 0.000 0.000 0.271 61 L C -0.897 176.017 176.870 0.074 0.000 0.993 61 L CA -0.716 54.167 54.840 0.072 0.000 0.819 61 L CB 1.688 43.779 42.059 0.052 0.000 1.294 61 L HN 0.448 nan 8.230 nan 0.000 0.414 62 M N 2.526 122.191 119.600 0.107 0.000 2.393 62 M HA 0.468 4.948 4.480 0.000 0.000 0.299 62 M C -1.072 175.313 176.300 0.141 0.000 1.103 62 M CA -0.667 54.691 55.300 0.097 0.000 0.910 62 M CB 2.515 35.161 32.600 0.077 0.000 1.659 62 M HN 0.451 nan 8.290 nan 0.000 0.445 63 K N 1.017 121.490 120.400 0.121 0.000 2.221 63 K HA 0.751 5.071 4.320 0.000 0.000 0.258 63 K C -0.518 176.150 176.600 0.113 0.000 0.944 63 K CA -0.498 55.876 56.287 0.145 0.000 0.823 63 K CB 2.382 34.954 32.500 0.119 0.000 1.113 63 K HN 0.580 nan 8.250 nan 0.000 0.431 64 T N 0.820 115.449 114.554 0.125 0.000 2.864 64 T HA 0.222 4.572 4.350 0.000 0.000 0.299 64 T C -0.436 174.317 174.700 0.088 0.000 1.166 64 T CA -0.527 61.629 62.100 0.093 0.000 1.007 64 T CB 1.324 70.246 68.868 0.090 0.000 1.219 64 T HN 0.509 nan 8.240 nan 0.000 0.506 65 E N 0.997 121.233 120.200 0.061 0.000 2.562 65 E HA 0.253 4.603 4.350 0.000 0.000 0.214 65 E C -0.020 176.599 176.600 0.030 0.000 0.979 65 E CA 0.015 56.440 56.400 0.042 0.000 1.002 65 E CB 0.729 30.448 29.700 0.031 0.000 1.048 65 E HN 0.239 nan 8.360 nan 0.000 0.488 66 R N 0.920 121.447 120.500 0.044 0.000 2.621 66 R HA 0.311 4.651 4.340 0.000 0.000 0.284 66 R C -1.897 174.442 176.300 0.065 0.000 0.998 66 R CA -1.592 54.533 56.100 0.042 0.000 0.895 66 R CB 1.339 31.657 30.300 0.030 0.000 1.195 66 R HN -0.172 nan 8.270 nan 0.000 0.450 67 P HA -0.019 nan 4.420 nan 0.000 0.223 67 P C -0.093 177.235 177.300 0.046 0.000 1.151 67 P CA 0.762 63.904 63.100 0.072 0.000 0.787 67 P CB 0.597 32.357 31.700 0.099 0.000 0.788 68 K N 0.458 120.884 120.400 0.042 0.000 2.323 68 K HA 0.455 4.775 4.320 0.000 0.000 0.259 68 K C -2.751 173.772 176.600 -0.128 0.000 0.947 68 K CA -3.029 53.173 56.287 -0.140 0.000 0.819 68 K CB 1.007 33.249 32.500 -0.431 0.000 1.109 68 K HN -0.224 nan 8.250 nan 0.000 0.429 69 P HA -0.008 nan 4.420 nan 0.000 0.266 69 P C -0.870 176.414 177.300 -0.027 0.000 1.193 69 P CA 0.397 63.464 63.100 -0.056 0.000 0.770 69 P CB 0.314 31.984 31.700 -0.050 0.000 0.836 70 N N -1.747 116.991 118.700 0.062 0.000 2.754 70 N HA -0.127 4.613 4.740 0.000 0.000 0.248 70 N C -0.631 175.023 175.510 0.240 0.000 1.093 70 N CA 1.030 54.169 53.050 0.148 0.000 0.699 70 N CB -2.154 36.423 38.487 0.151 0.000 1.016 70 N HN 0.386 nan 8.380 nan 0.000 0.552 71 T N 1.209 115.885 114.554 0.203 0.000 2.889 71 T HA 0.555 4.905 4.350 0.000 0.000 0.291 71 T C 0.281 175.189 174.700 0.346 0.000 0.995 71 T CA -0.329 61.923 62.100 0.254 0.000 1.092 71 T CB 0.505 69.503 68.868 0.216 0.000 0.954 71 T HN 0.269 nan 8.240 nan 0.000 0.506 72 F N 0.971 121.051 119.950 0.217 0.000 2.556 72 F HA 0.819 5.346 4.527 0.000 0.000 0.314 72 F C -1.195 174.745 175.800 0.234 0.000 1.106 72 F CA -1.529 56.576 58.000 0.175 0.000 0.911 72 F CB 0.896 39.965 39.000 0.114 0.000 1.190 72 F HN 0.293 nan 8.300 nan 0.000 0.448 73 I N 4.459 125.189 120.570 0.266 0.000 2.406 73 I HA 0.399 4.569 4.170 0.000 0.000 0.290 73 I C -0.694 175.541 176.117 0.196 0.000 0.999 73 I CA -0.711 60.691 61.300 0.170 0.000 1.124 73 I CB 1.972 40.027 38.000 0.092 0.000 1.289 73 I HN 0.581 nan 8.210 nan 0.000 0.441 74 I N 6.161 126.854 120.570 0.204 0.000 2.312 74 I HA 0.389 4.559 4.170 0.000 0.000 0.290 74 I C 0.213 176.371 176.117 0.068 0.000 1.008 74 I CA -0.530 60.871 61.300 0.167 0.000 1.226 74 I CB 0.974 39.129 38.000 0.257 0.000 1.371 74 I HN 0.544 nan 8.210 nan 0.000 0.468 75 R N 6.059 126.585 120.500 0.042 0.000 2.221 75 R HA 0.583 4.923 4.340 0.000 0.000 0.327 75 R C -1.371 174.926 176.300 -0.005 0.000 1.033 75 R CA -0.171 55.930 56.100 0.001 0.000 0.887 75 R CB 0.987 31.290 30.300 0.005 0.000 1.057 75 R HN 0.704 nan 8.270 nan 0.000 0.455 76 C N 4.541 123.817 119.300 -0.039 0.000 2.779 76 C HA 0.503 4.963 4.460 0.000 0.000 0.314 76 C C -0.526 174.428 174.990 -0.060 0.000 1.231 76 C CA -0.810 58.184 59.018 -0.040 0.000 1.652 76 C CB 1.657 29.372 27.740 -0.042 0.000 2.198 76 C HN 0.742 nan 8.230 nan 0.000 0.483 77 L N 2.503 123.690 121.223 -0.060 0.000 2.276 77 L HA 0.541 4.881 4.340 0.000 0.000 0.286 77 L C 0.437 177.216 176.870 -0.152 0.000 1.024 77 L CA 0.137 54.937 54.840 -0.067 0.000 0.826 77 L CB 0.814 42.857 42.059 -0.027 0.000 1.211 77 L HN 0.908 nan 8.230 nan 0.000 0.422 78 Q N 4.637 124.293 119.800 -0.241 0.000 2.349 78 Q HA 0.300 4.640 4.340 0.000 0.000 0.254 78 Q C 0.060 175.822 176.000 -0.396 0.000 0.980 78 Q CA -0.466 54.959 55.803 -0.629 0.000 0.924 78 Q CB 0.339 28.566 28.738 -0.852 0.000 1.209 78 Q HN 0.681 nan 8.270 nan 0.000 0.445 79 W N 0.046 121.359 121.300 0.021 0.000 2.324 79 W HA -0.376 4.284 4.660 -0.000 0.000 0.296 79 W C 1.468 177.994 176.519 0.011 0.000 1.827 79 W CA 2.822 60.176 57.345 0.015 0.000 1.964 79 W CB -2.067 27.400 29.460 0.012 0.000 0.933 79 W HN 1.166 nan 8.180 nan 0.000 0.454 80 T N -1.688 113.025 114.554 0.265 0.000 3.092 80 T HA 0.255 4.605 4.350 0.000 0.000 0.258 80 T C 0.537 175.298 174.700 0.100 0.000 1.031 80 T CA 0.851 63.030 62.100 0.132 0.000 0.925 80 T CB -0.157 68.775 68.868 0.107 0.000 1.036 80 T HN 0.507 nan 8.240 nan 0.000 0.544 81 T N 0.756 115.388 114.554 0.130 0.000 2.771 81 T HA 0.604 4.954 4.350 0.000 0.000 0.291 81 T C -0.134 174.573 174.700 0.012 0.000 0.954 81 T CA -0.632 61.522 62.100 0.090 0.000 1.045 81 T CB 1.184 70.149 68.868 0.162 0.000 0.917 81 T HN 0.052 nan 8.240 nan 0.000 0.484 82 V N 5.766 125.679 119.914 -0.002 0.000 2.408 82 V HA 0.388 4.508 4.120 0.000 0.000 0.267 82 V C 0.257 176.319 176.094 -0.053 0.000 1.047 82 V CA -0.556 61.726 62.300 -0.029 0.000 0.937 82 V CB 0.083 31.894 31.823 -0.020 0.000 0.999 82 V HN 0.844 nan 8.190 nan 0.000 0.472 83 I N 4.414 124.931 120.570 -0.088 0.000 2.465 83 I HA 0.469 4.639 4.170 0.000 0.000 0.291 83 I C -0.065 175.972 176.117 -0.134 0.000 1.014 83 I CA -0.570 60.655 61.300 -0.125 0.000 1.093 83 I CB 2.307 40.202 38.000 -0.175 0.000 1.267 83 I HN 0.556 nan 8.210 nan 0.000 0.431 84 E N 6.228 126.349 120.200 -0.130 0.000 2.133 84 E HA 0.463 4.813 4.350 0.000 0.000 0.274 84 E C -0.913 175.585 176.600 -0.169 0.000 0.930 84 E CA -0.728 55.604 56.400 -0.114 0.000 0.770 84 E CB 1.908 31.558 29.700 -0.083 0.000 1.104 84 E HN 0.404 nan 8.360 nan 0.000 0.403 85 R N 1.614 122.019 120.500 -0.159 0.000 2.562 85 R HA 0.432 4.772 4.340 0.000 0.000 0.298 85 R C -0.759 175.425 176.300 -0.194 0.000 0.961 85 R CA -0.534 55.422 56.100 -0.240 0.000 0.881 85 R CB 2.025 32.160 30.300 -0.274 0.000 1.159 85 R HN 0.323 nan 8.270 nan 0.000 0.450 86 T N 3.480 117.769 114.554 -0.443 0.000 2.812 86 T HA 0.534 4.884 4.350 0.000 0.000 0.282 86 T C -0.935 173.464 174.700 -0.502 0.000 0.990 86 T CA -0.409 61.506 62.100 -0.307 0.000 0.960 86 T CB 0.550 69.269 68.868 -0.249 0.000 0.948 86 T HN 0.254 nan 8.240 nan 0.000 0.438 87 F N 2.519 122.326 119.950 -0.240 0.000 2.593 87 F HA 0.604 5.131 4.527 0.000 0.000 0.320 87 F C 0.512 176.162 175.800 -0.249 0.000 1.060 87 F CA -1.001 56.763 58.000 -0.393 0.000 0.940 87 F CB 1.887 40.079 39.000 -1.346 0.000 1.268 87 F HN 0.626 nan 8.300 nan 0.000 0.475 88 H N -0.379 118.624 119.070 -0.111 0.000 3.016 88 H HA 0.818 5.374 4.556 0.000 0.000 0.362 88 H C -1.753 173.575 175.328 0.000 0.000 1.233 88 H CA -1.007 54.965 56.048 -0.126 0.000 1.124 88 H CB 1.276 30.803 29.762 -0.391 0.000 1.850 88 H HN 0.608 nan 8.280 nan 0.000 0.549 89 V N -0.523 119.509 119.914 0.197 0.000 3.145 89 V HA 0.347 4.467 4.120 0.000 0.000 0.311 89 V C 0.326 176.549 176.094 0.216 0.000 1.238 89 V CA -0.306 62.106 62.300 0.186 0.000 1.066 89 V CB 1.661 33.675 31.823 0.319 0.000 1.144 89 V HN 0.945 nan 8.190 nan 0.000 0.465 90 D N -0.286 120.211 120.400 0.162 0.000 2.369 90 D HA 0.190 4.830 4.640 0.000 0.000 0.211 90 D C 0.662 177.021 176.300 0.097 0.000 1.077 90 D CA 0.844 54.917 54.000 0.122 0.000 0.842 90 D CB 0.035 40.886 40.800 0.085 0.000 0.947 90 D HN 1.010 nan 8.370 nan 0.000 0.509 91 T N -4.195 110.425 114.554 0.110 0.000 2.900 91 T HA 0.416 4.766 4.350 0.000 0.000 0.303 91 T C -2.420 172.334 174.700 0.090 0.000 1.142 91 T CA -1.574 60.575 62.100 0.081 0.000 1.007 91 T CB 2.768 71.674 68.868 0.063 0.000 1.156 91 T HN -0.374 nan 8.240 nan 0.000 0.490 92 P HA -0.033 nan 4.420 nan 0.000 0.218 92 P C 0.965 178.292 177.300 0.045 0.000 1.149 92 P CA 1.111 64.248 63.100 0.062 0.000 0.817 92 P CB 0.234 31.961 31.700 0.044 0.000 0.785 93 E N 0.200 120.419 120.200 0.032 0.000 2.077 93 E HA -0.204 4.146 4.350 0.000 0.000 0.193 93 E C 2.135 178.736 176.600 0.002 0.000 0.989 93 E CA 1.238 57.642 56.400 0.008 0.000 0.800 93 E CB -0.622 29.081 29.700 0.004 0.000 0.746 93 E HN 0.248 nan 8.360 nan 0.000 0.452 94 E N 0.858 121.082 120.200 0.041 0.000 2.072 94 E HA -0.172 4.178 4.350 0.000 0.000 0.191 94 E C 2.014 178.674 176.600 0.100 0.000 0.985 94 E CA 1.253 57.688 56.400 0.058 0.000 0.801 94 E CB -0.020 29.765 29.700 0.141 0.000 0.750 94 E HN 0.135 nan 8.360 nan 0.000 0.452 95 R N 0.178 120.758 120.500 0.133 0.000 2.091 95 R HA -0.194 4.146 4.340 0.000 0.000 0.238 95 R C 2.038 178.301 176.300 -0.062 0.000 1.136 95 R CA 1.838 57.996 56.100 0.096 0.000 0.959 95 R CB -0.227 30.171 30.300 0.163 0.000 0.856 95 R HN 0.078 nan 8.270 nan 0.000 0.437 96 E N 0.605 120.781 120.200 -0.040 0.000 2.204 96 E HA -0.144 4.206 4.350 0.000 0.000 0.194 96 E C 1.543 178.070 176.600 -0.123 0.000 0.989 96 E CA 1.356 57.712 56.400 -0.075 0.000 0.824 96 E CB 0.104 29.778 29.700 -0.045 0.000 0.756 96 E HN 0.430 nan 8.360 nan 0.000 0.477 97 E N -0.822 119.289 120.200 -0.149 0.000 2.058 97 E HA -0.211 4.139 4.350 0.000 0.000 0.194 97 E C 1.903 178.315 176.600 -0.313 0.000 0.997 97 E CA 1.336 57.589 56.400 -0.245 0.000 0.801 97 E CB -0.345 29.166 29.700 -0.314 0.000 0.746 97 E HN 0.429 nan 8.360 nan 0.000 0.450 98 W N 0.861 121.970 121.300 -0.319 0.000 2.355 98 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 98 W C 2.945 179.154 176.519 -0.516 0.000 1.206 98 W CA 1.771 58.831 57.345 -0.475 0.000 1.284 98 W CB -0.489 28.497 29.460 -0.790 0.000 1.145 98 W HN 0.177 nan 8.180 nan 0.000 0.502 99 T N -2.490 111.895 114.554 -0.282 0.000 2.904 99 T HA -0.108 4.242 4.350 0.000 0.000 0.267 99 T C 1.368 175.982 174.700 -0.143 0.000 1.059 99 T CA 1.400 63.361 62.100 -0.231 0.000 1.137 99 T CB -0.412 68.343 68.868 -0.188 0.000 0.879 99 T HN 0.197 nan 8.240 nan 0.000 0.467 100 E N 1.513 121.633 120.200 -0.134 0.000 2.051 100 E HA 0.002 4.352 4.350 0.000 0.000 0.192 100 E C 2.647 179.177 176.600 -0.117 0.000 0.991 100 E CA 1.090 57.425 56.400 -0.110 0.000 0.799 100 E CB -0.355 29.280 29.700 -0.107 0.000 0.748 100 E HN 0.668 nan 8.360 nan 0.000 0.449 101 A N 1.055 123.788 122.820 -0.146 0.000 1.877 101 A HA -0.171 4.149 4.320 0.000 0.000 0.216 101 A C 2.179 179.688 177.584 -0.125 0.000 1.186 101 A CA 1.114 53.066 52.037 -0.142 0.000 0.620 101 A CB -0.603 18.283 19.000 -0.191 0.000 0.822 101 A HN 0.135 nan 8.150 nan 0.000 0.443 102 I N -0.875 119.607 120.570 -0.147 0.000 2.179 102 I HA -0.294 3.876 4.170 0.000 0.000 0.242 102 I C 2.789 178.836 176.117 -0.116 0.000 1.088 102 I CA 1.858 63.052 61.300 -0.176 0.000 1.357 102 I CB -0.275 37.581 38.000 -0.241 0.000 1.051 102 I HN 0.388 nan 8.210 nan 0.000 0.409 103 Q N 1.098 120.841 119.800 -0.095 0.000 2.084 103 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 103 Q C 2.142 178.108 176.000 -0.058 0.000 0.978 103 Q CA 2.297 58.061 55.803 -0.065 0.000 0.844 103 Q CB -0.334 28.372 28.738 -0.054 0.000 0.898 103 Q HN 0.510 nan 8.270 nan 0.000 0.426 104 A N -0.751 122.030 122.820 -0.065 0.000 1.898 104 A HA -0.112 4.208 4.320 0.000 0.000 0.216 104 A C 2.270 179.824 177.584 -0.050 0.000 1.181 104 A CA 1.533 53.537 52.037 -0.055 0.000 0.620 104 A CB -0.803 18.160 19.000 -0.061 0.000 0.819 104 A HN 0.267 nan 8.150 nan 0.000 0.442 105 V N -0.025 119.853 119.914 -0.059 0.000 2.287 105 V HA -0.283 3.837 4.120 0.000 0.000 0.248 105 V C 3.076 179.146 176.094 -0.040 0.000 1.053 105 V CA 2.033 64.303 62.300 -0.049 0.000 1.027 105 V CB -1.307 30.481 31.823 -0.059 0.000 0.646 105 V HN 0.618 nan 8.190 nan 0.000 0.447 106 A N -0.082 122.711 122.820 -0.044 0.000 1.908 106 A HA -0.274 4.046 4.320 0.000 0.000 0.218 106 A C 1.981 179.551 177.584 -0.023 0.000 1.181 106 A CA 2.161 54.179 52.037 -0.030 0.000 0.627 106 A CB -0.664 18.318 19.000 -0.030 0.000 0.818 106 A HN 0.557 nan 8.150 nan 0.000 0.445 107 D N -0.885 119.499 120.400 -0.026 0.000 2.144 107 D HA -0.146 4.494 4.640 0.000 0.000 0.199 107 D C 2.073 178.362 176.300 -0.018 0.000 0.984 107 D CA 1.305 55.293 54.000 -0.021 0.000 0.834 107 D CB -0.366 40.420 40.800 -0.023 0.000 0.955 107 D HN 0.571 nan 8.370 nan 0.000 0.465 108 R N 0.636 121.124 120.500 -0.021 0.000 2.081 108 R HA -0.082 4.258 4.340 0.000 0.000 0.235 108 R C 2.335 178.628 176.300 -0.012 0.000 1.131 108 R CA 0.843 56.933 56.100 -0.017 0.000 0.960 108 R CB -0.375 29.913 30.300 -0.019 0.000 0.856 108 R HN 0.184 nan 8.270 nan 0.000 0.436 109 L N 0.562 121.778 121.223 -0.012 0.000 2.093 109 L HA -0.170 4.170 4.340 0.000 0.000 0.208 109 L C 2.729 179.597 176.870 -0.005 0.000 1.085 109 L CA 1.244 56.080 54.840 -0.007 0.000 0.755 109 L CB -0.395 41.660 42.059 -0.007 0.000 0.904 109 L HN 0.285 nan 8.230 nan 0.000 0.435 110 Q N 0.513 120.309 119.800 -0.006 0.000 2.079 110 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 110 Q C 2.485 178.483 176.000 -0.003 0.000 0.974 110 Q CA 2.424 58.225 55.803 -0.004 0.000 0.840 110 Q CB -0.203 28.532 28.738 -0.005 0.000 0.898 110 Q HN 0.340 nan 8.270 nan 0.000 0.430 111 R N 0.583 121.080 120.500 -0.005 0.000 2.091 111 R HA -0.187 4.153 4.340 0.000 0.000 0.238 111 R C 2.129 178.427 176.300 -0.002 0.000 1.136 111 R CA 2.106 58.204 56.100 -0.004 0.000 0.959 111 R CB -1.420 28.876 30.300 -0.007 0.000 0.856 111 R HN 0.650 nan 8.270 nan 0.000 0.437 112 Q N -0.737 119.062 119.800 -0.002 0.000 2.119 112 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 112 Q C 2.282 178.284 176.000 0.002 0.000 0.972 112 Q CA 1.552 57.355 55.803 -0.000 0.000 0.847 112 Q CB -0.016 28.722 28.738 -0.001 0.000 0.903 112 Q HN 0.847 nan 8.270 nan 0.000 0.433 113 E N 1.244 121.446 120.200 0.003 0.000 2.051 113 E HA -0.237 4.113 4.350 0.000 0.000 0.192 113 E C 1.514 178.117 176.600 0.006 0.000 0.991 113 E CA 1.199 57.602 56.400 0.006 0.000 0.799 113 E CB 0.111 29.815 29.700 0.007 0.000 0.748 113 E HN 0.341 nan 8.360 nan 0.000 0.449 114 E N 0.206 120.408 120.200 0.004 0.000 2.209 114 E HA -0.201 4.149 4.350 0.000 0.000 0.196 114 E C 2.011 178.613 176.600 0.003 0.000 0.993 114 E CA 1.155 57.557 56.400 0.003 0.000 0.819 114 E CB 0.005 29.706 29.700 0.002 0.000 0.745 114 E HN 0.395 nan 8.360 nan 0.000 0.477 115 E N 0.268 120.469 120.200 0.003 0.000 2.107 115 E HA -0.096 4.254 4.350 0.000 0.000 0.191 115 E C 2.106 178.708 176.600 0.004 0.000 0.982 115 E CA 0.508 56.909 56.400 0.002 0.000 0.809 115 E CB 0.124 29.825 29.700 0.001 0.000 0.756 115 E HN 0.115 nan 8.360 nan 0.000 0.459 116 R N -0.140 120.363 120.500 0.005 0.000 2.062 116 R HA 0.052 4.392 4.340 0.000 0.000 0.229 116 R C 1.215 177.519 176.300 0.008 0.000 1.128 116 R CA 0.731 56.836 56.100 0.007 0.000 0.960 116 R CB 0.046 30.351 30.300 0.009 0.000 0.855 116 R HN 0.089 nan 8.270 nan 0.000 0.432 117 M N 0.000 119.605 119.600 0.008 0.000 2.572 117 M HA 0.000 4.480 4.480 0.000 0.000 0.227 117 M CA 0.000 55.305 55.300 0.009 0.000 0.988 117 M CB 0.000 32.606 32.600 0.010 0.000 1.302 117 M HN 0.000 nan 8.290 nan 0.000 0.411