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 1s5d_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.871 68.868 0.006 0.000 0.612 2 P HA 0.310 nan 4.420 nan 0.000 0.269 2 P C 0.317 177.618 177.300 0.002 0.000 1.209 2 P CA -0.298 62.804 63.100 0.002 0.000 0.776 2 P CB 0.934 32.641 31.700 0.011 0.000 0.876 3 Q N 0.763 120.562 119.800 -0.002 0.000 2.408 3 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 3 Q C 0.123 176.121 176.000 -0.004 0.000 0.919 3 Q CA 0.579 56.381 55.803 -0.003 0.000 0.932 3 Q CB 0.145 28.880 28.738 -0.005 0.000 1.058 3 Q HN 0.735 nan 8.270 nan 0.000 0.517 4 N N -1.967 116.730 118.700 -0.005 0.000 2.927 4 N HA 0.128 4.868 4.740 -0.000 0.000 0.248 4 N C -0.008 175.495 175.510 -0.012 0.000 1.443 4 N CA -0.614 52.430 53.050 -0.009 0.000 0.870 4 N CB 0.209 38.689 38.487 -0.012 0.000 1.444 4 N HN -0.115 nan 8.380 nan 0.000 0.519 5 I N -0.414 120.144 120.570 -0.020 0.000 2.361 5 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 5 I C 1.041 177.138 176.117 -0.035 0.000 1.133 5 I CA 1.543 62.825 61.300 -0.031 0.000 1.413 5 I CB -0.089 37.886 38.000 -0.043 0.000 1.073 5 I HN 0.727 nan 8.210 nan 0.000 0.424 6 T N 0.581 115.116 114.554 -0.031 0.000 2.737 6 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 6 T C 1.430 176.116 174.700 -0.023 0.000 1.038 6 T CA 1.673 63.754 62.100 -0.033 0.000 1.144 6 T CB -0.281 68.569 68.868 -0.030 0.000 0.866 6 T HN 0.398 nan 8.240 nan 0.000 0.434 7 D N 0.914 121.304 120.400 -0.017 0.000 2.144 7 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 7 D C 2.047 178.346 176.300 -0.002 0.000 0.978 7 D CA 0.400 54.392 54.000 -0.014 0.000 0.833 7 D CB -0.427 40.365 40.800 -0.013 0.000 0.961 7 D HN 0.262 nan 8.370 nan 0.000 0.470 8 L N 0.140 121.370 121.223 0.012 0.000 2.017 8 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 8 L C 2.453 179.389 176.870 0.110 0.000 1.073 8 L CA 1.312 56.187 54.840 0.059 0.000 0.745 8 L CB -0.277 41.811 42.059 0.048 0.000 0.894 8 L HN 0.076 nan 8.230 nan 0.000 0.432 9 c N 0.010 118.628 118.600 0.030 0.000 2.413 9 c HA -0.168 4.402 4.570 -0.000 0.000 0.277 9 c C 2.977 177.096 174.090 0.049 0.000 1.265 9 c CA 0.902 57.234 56.329 0.004 0.000 1.752 9 c CB -1.117 41.348 42.510 -0.074 0.000 1.998 9 c HN 0.697 nan 8.230 nan 0.000 0.489 10 A N -0.485 122.341 122.820 0.011 0.000 2.168 10 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 10 A C 1.889 179.436 177.584 -0.062 0.000 1.152 10 A CA 1.109 53.136 52.037 -0.017 0.000 0.716 10 A CB -0.519 18.466 19.000 -0.026 0.000 0.794 10 A HN 0.789 nan 8.150 nan 0.000 0.465 11 E N -1.615 118.530 120.200 -0.092 0.000 2.427 11 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 11 E C -0.735 175.536 176.600 -0.548 0.000 1.028 11 E CA 0.267 56.479 56.400 -0.313 0.000 0.864 11 E CB 0.004 29.466 29.700 -0.398 0.000 0.813 11 E HN 0.772 nan 8.360 nan 0.000 0.514 12 Y N -0.431 119.798 120.300 -0.119 0.000 2.468 12 Y HA 0.281 4.831 4.550 0.001 0.000 0.342 12 Y C 0.156 175.999 175.900 -0.095 0.000 1.021 12 Y CA -0.990 57.055 58.100 -0.091 0.000 1.079 12 Y CB 1.047 39.517 38.460 0.017 0.000 1.226 12 Y HN -0.089 nan 8.280 nan 0.000 0.460 13 H N 0.554 119.771 119.070 0.246 0.000 2.615 13 H HA 0.191 4.747 4.556 -0.001 0.000 0.363 13 H C -0.124 175.354 175.328 0.250 0.000 1.148 13 H CA 0.021 56.179 56.048 0.183 0.000 1.401 13 H CB 0.291 30.135 29.762 0.137 0.000 1.461 13 H HN 0.705 nan 8.280 nan 0.000 0.588 14 N N -0.845 118.040 118.700 0.309 0.000 2.747 14 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 14 N C -0.853 174.780 175.510 0.205 0.000 1.107 14 N CA 0.810 54.008 53.050 0.247 0.000 0.707 14 N CB -0.983 37.675 38.487 0.285 0.000 1.054 14 N HN 0.725 nan 8.380 nan 0.000 0.555 15 T N -2.294 112.309 114.554 0.081 0.000 2.940 15 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 15 T C -0.471 174.201 174.700 -0.047 0.000 1.045 15 T CA -0.808 61.240 62.100 -0.086 0.000 1.018 15 T CB 2.695 71.422 68.868 -0.236 0.000 1.151 15 T HN 0.301 nan 8.240 nan 0.000 0.529 16 Q N 0.307 120.065 119.800 -0.069 0.000 2.522 16 Q HA 0.562 4.902 4.340 -0.000 0.000 0.285 16 Q C -1.727 174.228 176.000 -0.076 0.000 0.982 16 Q CA -1.202 54.565 55.803 -0.060 0.000 0.805 16 Q CB 1.439 30.151 28.738 -0.044 0.000 1.457 16 Q HN 0.547 nan 8.270 nan 0.000 0.394 17 I N 2.159 122.660 120.570 -0.115 0.000 2.385 17 I HA 0.313 4.482 4.170 -0.000 0.000 0.294 17 I C -0.255 175.747 176.117 -0.191 0.000 0.988 17 I CA -0.362 60.874 61.300 -0.106 0.000 1.265 17 I CB 1.038 38.985 38.000 -0.088 0.000 1.388 17 I HN 0.663 nan 8.210 nan 0.000 0.480 18 H N 4.502 123.518 119.070 -0.090 0.000 2.511 18 H HA 0.263 4.820 4.556 0.000 0.000 0.328 18 H C -0.396 174.855 175.328 -0.128 0.000 1.044 18 H CA -0.398 55.601 56.048 -0.082 0.000 1.212 18 H CB 1.521 31.236 29.762 -0.078 0.000 1.428 18 H HN 0.400 nan 8.280 nan 0.000 0.483 19 T N 5.649 120.192 114.554 -0.018 0.000 2.727 19 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 19 T C 1.190 175.854 174.700 -0.061 0.000 0.942 19 T CA -0.490 61.583 62.100 -0.045 0.000 0.997 19 T CB 0.592 69.437 68.868 -0.038 0.000 0.917 19 T HN 0.290 nan 8.240 nan 0.000 0.487 20 L N 2.437 123.590 121.223 -0.116 0.000 2.445 20 L HA 0.295 4.635 4.340 -0.000 0.000 0.207 20 L C 1.154 177.975 176.870 -0.081 0.000 1.053 20 L CA 0.621 55.347 54.840 -0.189 0.000 0.841 20 L CB -1.009 40.763 42.059 -0.478 0.000 1.074 20 L HN 0.629 nan 8.230 nan 0.000 0.479 21 N N 2.134 120.810 118.700 -0.040 0.000 2.699 21 N HA -0.225 4.515 4.740 -0.000 0.000 0.256 21 N C -0.336 175.204 175.510 0.051 0.000 0.993 21 N CA 1.060 54.116 53.050 0.010 0.000 0.759 21 N CB -0.846 37.644 38.487 0.005 0.000 0.906 21 N HN 0.451 nan 8.380 nan 0.000 0.541 22 D N -0.484 119.978 120.400 0.104 0.000 2.609 22 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 22 D C -0.668 175.815 176.300 0.305 0.000 1.229 22 D CA -0.707 53.408 54.000 0.192 0.000 0.808 22 D CB 1.155 42.092 40.800 0.230 0.000 1.448 22 D HN 0.197 nan 8.370 nan 0.000 0.433 23 K N 1.215 121.764 120.400 0.248 0.000 2.219 23 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 23 K C 0.088 176.826 176.600 0.230 0.000 1.008 23 K CA -0.522 55.891 56.287 0.209 0.000 0.928 23 K CB 0.754 33.310 32.500 0.094 0.000 0.983 23 K HN 0.382 nan 8.250 nan 0.000 0.484 24 I N 2.520 123.128 120.570 0.064 0.000 2.556 24 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 24 I C 0.842 177.009 176.117 0.083 0.000 1.114 24 I CA -0.176 61.011 61.300 -0.188 0.000 1.418 24 I CB 0.317 38.283 38.000 -0.057 0.000 1.394 24 I HN 0.700 nan 8.210 nan 0.000 0.552 25 F N 5.276 125.152 119.950 -0.124 0.000 2.219 25 F HA 0.005 4.532 4.527 -0.001 0.000 0.294 25 F C 1.232 177.089 175.800 0.094 0.000 1.086 25 F CA 0.559 58.582 58.000 0.039 0.000 1.330 25 F CB 0.360 39.369 39.000 0.015 0.000 1.047 25 F HN 0.530 nan 8.300 nan 0.000 0.495 26 S N -1.489 114.220 115.700 0.016 0.000 2.556 26 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 26 S C -1.664 172.746 174.600 -0.316 0.000 1.135 26 S CA -0.601 57.460 58.200 -0.232 0.000 0.858 26 S CB 1.680 64.835 63.200 -0.076 0.000 1.114 26 S HN 0.208 nan 8.310 nan 0.000 0.468 27 Y N 1.031 120.911 120.300 -0.700 0.000 2.373 27 Y HA 0.648 5.198 4.550 0.001 0.000 0.336 27 Y C -0.966 174.738 175.900 -0.328 0.000 0.979 27 Y CA -0.119 57.676 58.100 -0.509 0.000 1.080 27 Y CB 2.201 40.253 38.460 -0.679 0.000 1.190 27 Y HN 0.891 nan 8.280 nan 0.000 0.446 28 T N 6.400 120.480 114.554 -0.790 0.000 2.848 28 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 28 T C -1.391 172.900 174.700 -0.681 0.000 0.995 28 T CA -0.837 60.938 62.100 -0.542 0.000 0.970 28 T CB 1.358 70.046 68.868 -0.299 0.000 0.976 28 T HN 0.711 nan 8.240 nan 0.000 0.441 29 E N 1.149 121.114 120.200 -0.392 0.000 2.314 29 E HA 0.682 5.032 4.350 -0.000 0.000 0.272 29 E C -1.349 175.190 176.600 -0.103 0.000 0.884 29 E CA -0.828 55.431 56.400 -0.235 0.000 0.753 29 E CB 1.998 31.648 29.700 -0.084 0.000 1.213 29 E HN 0.440 nan 8.360 nan 0.000 0.432 30 S N 2.792 118.449 115.700 -0.072 0.000 2.538 30 S HA 0.394 4.864 4.470 -0.000 0.000 0.288 30 S C -0.088 174.499 174.600 -0.022 0.000 1.108 30 S CA -0.804 57.370 58.200 -0.043 0.000 0.971 30 S CB 1.023 64.195 63.200 -0.047 0.000 1.041 30 S HN 0.630 nan 8.310 nan 0.000 0.483 31 L N 2.806 124.021 121.223 -0.013 0.000 2.766 31 L HA 0.723 5.062 4.340 -0.000 0.000 0.242 31 L C 0.776 177.642 176.870 -0.007 0.000 1.136 31 L CA -0.207 54.629 54.840 -0.006 0.000 0.933 31 L CB -0.567 41.491 42.059 -0.001 0.000 1.241 31 L HN 0.579 nan 8.230 nan 0.000 0.522 32 A N 0.961 123.775 122.820 -0.011 0.000 2.498 32 A HA 0.538 4.858 4.320 -0.000 0.000 0.239 32 A C 0.995 178.575 177.584 -0.007 0.000 1.068 32 A CA 0.245 52.277 52.037 -0.009 0.000 0.766 32 A CB -0.397 18.596 19.000 -0.012 0.000 1.003 32 A HN 0.449 nan 8.150 nan 0.000 0.497 33 G N 0.270 109.067 108.800 -0.005 0.000 2.305 33 G HA2 0.404 4.364 3.960 -0.000 0.000 0.243 33 G HA3 0.404 4.364 3.960 -0.000 0.000 0.243 33 G C 0.747 175.645 174.900 -0.002 0.000 1.288 33 G CA 0.383 45.482 45.100 -0.003 0.000 0.901 33 G HN 1.569 nan 8.290 nan 0.000 0.516 34 K N 0.583 120.982 120.400 -0.000 0.000 3.547 34 K HA -0.148 4.172 4.320 -0.000 0.000 0.309 34 K C 1.046 177.646 176.600 0.001 0.000 1.324 34 K CA 1.671 57.959 56.287 0.001 0.000 0.988 34 K CB -1.349 31.152 32.500 0.001 0.000 1.261 34 K HN 0.763 nan 8.250 nan 0.000 0.444 35 R N 0.294 120.793 120.500 -0.003 0.000 2.734 35 R HA 0.193 4.533 4.340 -0.000 0.000 0.395 35 R C -0.875 175.419 176.300 -0.010 0.000 1.096 35 R CA -0.269 55.827 56.100 -0.006 0.000 1.071 35 R CB 0.660 30.954 30.300 -0.012 0.000 1.348 35 R HN 0.424 nan 8.270 nan 0.000 0.600 36 E N 2.466 122.663 120.200 -0.005 0.000 1.814 36 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 36 E C 0.554 177.150 176.600 -0.007 0.000 1.179 36 E CA 0.128 56.525 56.400 -0.007 0.000 0.972 36 E CB 0.317 30.015 29.700 -0.003 0.000 1.077 36 E HN 0.301 nan 8.360 nan 0.000 0.417 37 M N -0.704 118.886 119.600 -0.017 0.000 2.813 37 M HA 0.861 5.341 4.480 -0.000 0.000 0.270 37 M C -1.554 174.713 176.300 -0.055 0.000 1.267 37 M CA -1.237 54.052 55.300 -0.018 0.000 0.822 37 M CB 1.853 34.447 32.600 -0.010 0.000 1.671 37 M HN 0.139 nan 8.290 nan 0.000 0.468 38 A N 1.394 124.177 122.820 -0.061 0.000 2.413 38 A HA 0.939 5.259 4.320 -0.000 0.000 0.307 38 A C -1.304 176.200 177.584 -0.135 0.000 1.087 38 A CA -0.822 51.113 52.037 -0.171 0.000 0.750 38 A CB 1.463 20.392 19.000 -0.118 0.000 1.296 38 A HN 0.833 nan 8.150 nan 0.000 0.423 39 I N 2.225 122.653 120.570 -0.237 0.000 2.533 39 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 39 I C -0.602 175.417 176.117 -0.162 0.000 1.056 39 I CA -0.477 60.746 61.300 -0.128 0.000 1.057 39 I CB 1.942 39.873 38.000 -0.115 0.000 1.240 39 I HN 0.728 nan 8.210 nan 0.000 0.423 40 I N 2.310 122.870 120.570 -0.016 0.000 2.693 40 I HA 0.842 5.012 4.170 -0.000 0.000 0.303 40 I C -0.256 175.867 176.117 0.010 0.000 1.025 40 I CA -0.350 60.940 61.300 -0.017 0.000 1.086 40 I CB 2.330 40.356 38.000 0.045 0.000 1.268 40 I HN 0.595 nan 8.210 nan 0.000 0.440 41 T N 0.609 115.127 114.554 -0.061 0.000 2.916 41 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 41 T C -0.857 173.769 174.700 -0.124 0.000 1.055 41 T CA -0.523 61.579 62.100 0.004 0.000 1.009 41 T CB 1.699 70.599 68.868 0.052 0.000 1.118 41 T HN 0.465 nan 8.240 nan 0.000 0.497 42 F N 0.627 120.662 119.950 0.142 0.000 2.557 42 F HA 0.517 5.044 4.527 -0.000 0.000 0.336 42 F C 1.803 177.596 175.800 -0.012 0.000 1.058 42 F CA -1.360 56.734 58.000 0.156 0.000 0.988 42 F CB 1.975 41.066 39.000 0.152 0.000 1.275 42 F HN 0.808 nan 8.300 nan 0.000 0.488 43 K N -0.228 120.264 120.400 0.154 0.000 2.283 43 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 43 K C 0.741 177.269 176.600 -0.121 0.000 1.048 43 K CA 1.654 57.825 56.287 -0.194 0.000 0.948 43 K CB -0.451 32.018 32.500 -0.052 0.000 0.742 43 K HN 0.607 nan 8.250 nan 0.000 0.458 44 N N 0.646 119.357 118.700 0.018 0.000 2.515 44 N HA 0.007 4.747 4.740 -0.000 0.000 0.191 44 N C 1.088 176.580 175.510 -0.031 0.000 1.182 44 N CA 0.888 53.935 53.050 -0.004 0.000 0.879 44 N CB 0.294 38.797 38.487 0.027 0.000 0.984 44 N HN 0.508 nan 8.380 nan 0.000 0.453 45 G N -1.442 107.325 108.800 -0.054 0.000 2.217 45 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 45 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 45 G C 0.278 175.124 174.900 -0.089 0.000 0.990 45 G CA 0.156 45.208 45.100 -0.081 0.000 0.627 45 G HN 0.851 nan 8.290 nan 0.000 0.522 46 A N 0.422 123.212 122.820 -0.050 0.000 2.520 46 A HA 0.582 4.902 4.320 -0.000 0.000 0.245 46 A C 0.581 177.989 177.584 -0.293 0.000 1.072 46 A CA 1.607 53.512 52.037 -0.219 0.000 0.761 46 A CB 0.257 19.203 19.000 -0.090 0.000 1.004 46 A HN 0.846 nan 8.150 nan 0.000 0.499 47 T N 2.542 116.707 114.554 -0.648 0.000 2.861 47 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 47 T C -1.000 173.226 174.700 -0.790 0.000 1.003 47 T CA 0.052 61.865 62.100 -0.479 0.000 0.977 47 T CB 0.521 69.231 68.868 -0.264 0.000 0.996 47 T HN 0.395 nan 8.240 nan 0.000 0.448 48 F N 1.535 121.512 119.950 0.045 0.000 2.599 48 F HA 0.547 5.073 4.527 -0.001 0.000 0.311 48 F C 0.062 175.896 175.800 0.057 0.000 1.076 48 F CA -1.171 56.868 58.000 0.065 0.000 0.937 48 F CB 2.010 41.069 39.000 0.097 0.000 1.282 48 F HN 0.473 nan 8.300 nan 0.000 0.460 49 Q N 0.302 120.261 119.800 0.265 0.000 2.351 49 Q HA 0.832 5.172 4.340 -0.000 0.000 0.273 49 Q C -1.815 174.293 176.000 0.180 0.000 1.077 49 Q CA -1.134 54.766 55.803 0.162 0.000 0.843 49 Q CB 2.463 31.271 28.738 0.117 0.000 1.367 49 Q HN 0.440 nan 8.270 nan 0.000 0.449 50 V N 2.105 122.093 119.914 0.123 0.000 2.364 50 V HA 0.174 4.294 4.120 -0.000 0.000 0.272 50 V C -0.018 176.135 176.094 0.098 0.000 1.036 50 V CA -0.561 61.812 62.300 0.122 0.000 0.880 50 V CB 0.878 32.755 31.823 0.091 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.653 122.932 120.200 0.132 0.000 2.415 51 E HA 0.143 4.493 4.350 -0.000 0.000 0.262 51 E C -0.341 176.309 176.600 0.084 0.000 1.038 51 E CA -0.372 56.102 56.400 0.124 0.000 0.921 51 E CB 1.085 30.899 29.700 0.190 0.000 0.950 51 E HN 0.483 nan 8.360 nan 0.000 0.438 52 V N 4.887 124.844 119.914 0.072 0.000 2.617 52 V HA -0.028 4.092 4.120 -0.000 0.000 0.304 52 V C -1.981 174.165 176.094 0.087 0.000 1.040 52 V CA -0.940 61.389 62.300 0.048 0.000 1.149 52 V CB -0.109 31.737 31.823 0.038 0.000 0.914 52 V HN 0.604 nan 8.190 nan 0.000 0.487 53 P HA 0.339 nan 4.420 nan 0.000 0.264 53 P C 0.297 177.687 177.300 0.149 0.000 1.193 53 P CA 0.623 63.716 63.100 -0.012 0.000 0.763 53 P CB 0.671 32.322 31.700 -0.083 0.000 0.810 54 G N 0.515 109.522 108.800 0.346 0.000 2.731 54 G HA2 0.337 4.297 3.960 -0.000 0.000 0.309 54 G HA3 0.337 4.297 3.960 -0.000 0.000 0.309 54 G C 0.663 175.616 174.900 0.088 0.000 1.273 54 G CA -0.088 45.098 45.100 0.143 0.000 0.798 54 G HN 0.313 nan 8.290 nan 0.000 0.509 55 S N -0.346 115.353 115.700 -0.001 0.000 2.481 55 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 55 S C 1.857 176.407 174.600 -0.084 0.000 0.996 55 S CA 1.674 59.859 58.200 -0.025 0.000 0.942 55 S CB -0.115 63.068 63.200 -0.029 0.000 0.768 55 S HN 0.721 nan 8.310 nan 0.000 0.520 56 Q N 1.096 120.778 119.800 -0.196 0.000 2.488 56 Q HA -0.003 4.337 4.340 -0.000 0.000 0.211 56 Q C -0.455 175.306 176.000 -0.399 0.000 0.967 56 Q CA 0.806 56.409 55.803 -0.334 0.000 0.926 56 Q CB -0.622 27.829 28.738 -0.477 0.000 0.992 56 Q HN 0.764 nan 8.270 nan 0.000 0.506 57 H N 0.967 119.992 119.070 -0.074 0.000 2.472 57 H HA 0.498 5.053 4.556 -0.003 0.000 0.338 57 H C 0.107 175.422 175.328 -0.021 0.000 1.133 57 H CA -0.886 55.130 56.048 -0.054 0.000 1.216 57 H CB 1.543 31.279 29.762 -0.043 0.000 1.497 57 H HN 0.243 nan 8.280 nan 0.000 0.500 58 I N -1.142 119.502 120.570 0.124 0.000 2.797 58 I HA 0.256 4.426 4.170 -0.000 0.000 0.310 58 I C 0.347 176.509 176.117 0.074 0.000 0.990 58 I CA -0.743 60.605 61.300 0.080 0.000 1.228 58 I CB 1.184 39.224 38.000 0.068 0.000 1.406 58 I HN 0.457 nan 8.210 nan 0.000 0.534 59 D N 1.729 122.159 120.400 0.051 0.000 2.123 59 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 59 D C 2.315 178.636 176.300 0.034 0.000 0.992 59 D CA 2.142 56.164 54.000 0.037 0.000 0.833 59 D CB -0.165 40.653 40.800 0.029 0.000 0.954 59 D HN 0.799 nan 8.370 nan 0.000 0.455 60 S N -0.018 115.707 115.700 0.042 0.000 2.469 60 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 60 S C 1.722 176.347 174.600 0.042 0.000 0.998 60 S CA 0.774 58.999 58.200 0.041 0.000 0.957 60 S CB -0.307 62.922 63.200 0.049 0.000 0.764 60 S HN 0.323 nan 8.310 nan 0.000 0.514 61 Q N 0.199 120.028 119.800 0.049 0.000 2.389 61 Q HA 0.125 4.465 4.340 -0.000 0.000 0.204 61 Q C 1.644 177.633 176.000 -0.019 0.000 0.944 61 Q CA 0.346 56.171 55.803 0.037 0.000 0.908 61 Q CB 0.038 28.823 28.738 0.079 0.000 1.002 61 Q HN 0.328 nan 8.270 nan 0.000 0.493 62 K N 1.604 121.991 120.400 -0.021 0.000 2.026 62 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 62 K C 1.907 178.487 176.600 -0.034 0.000 1.048 62 K CA 1.599 57.858 56.287 -0.047 0.000 0.929 62 K CB -0.293 32.193 32.500 -0.024 0.000 0.713 62 K HN 0.340 nan 8.250 nan 0.000 0.439 63 K N 0.210 120.603 120.400 -0.011 0.000 2.148 63 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 63 K C 2.120 178.719 176.600 -0.001 0.000 1.050 63 K CA 1.353 57.638 56.287 -0.004 0.000 0.942 63 K CB -0.260 32.243 32.500 0.005 0.000 0.724 63 K HN 0.002 nan 8.250 nan 0.000 0.446 64 A N 1.728 124.549 122.820 0.002 0.000 1.929 64 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 64 A C 2.153 179.740 177.584 0.005 0.000 1.176 64 A CA 0.946 52.990 52.037 0.011 0.000 0.628 64 A CB -0.513 18.502 19.000 0.026 0.000 0.816 64 A HN 0.294 nan 8.150 nan 0.000 0.444 65 I N -0.206 120.350 120.570 -0.023 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.363 178.474 176.117 -0.010 0.000 1.100 65 I CA 1.183 62.461 61.300 -0.037 0.000 1.374 65 I CB -0.230 37.690 38.000 -0.132 0.000 1.057 65 I HN 0.267 nan 8.210 nan 0.000 0.413 66 E N 0.478 120.671 120.200 -0.012 0.000 2.106 66 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 66 E C 2.148 178.758 176.600 0.017 0.000 0.984 66 E CA 0.915 57.317 56.400 0.004 0.000 0.806 66 E CB -0.392 29.308 29.700 -0.000 0.000 0.750 66 E HN 0.444 nan 8.360 nan 0.000 0.458 67 R N 0.266 120.774 120.500 0.014 0.000 2.081 67 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 67 R C 2.301 178.616 176.300 0.026 0.000 1.131 67 R CA 1.539 57.649 56.100 0.017 0.000 0.960 67 R CB -0.179 30.130 30.300 0.014 0.000 0.856 67 R HN 0.058 nan 8.270 nan 0.000 0.436 68 M N 1.238 120.857 119.600 0.033 0.000 2.117 68 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 68 M C 1.609 177.952 176.300 0.071 0.000 1.065 68 M CA 1.829 57.157 55.300 0.048 0.000 1.114 68 M CB 0.008 32.640 32.600 0.054 0.000 1.361 68 M HN 0.018 nan 8.290 nan 0.000 0.408 69 K N -0.224 120.223 120.400 0.078 0.000 2.097 69 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 69 K C 1.580 178.237 176.600 0.095 0.000 1.050 69 K CA 1.437 57.801 56.287 0.128 0.000 0.938 69 K CB -0.349 32.222 32.500 0.120 0.000 0.718 69 K HN 0.379 nan 8.250 nan 0.000 0.442 70 D N 0.256 120.683 120.400 0.046 0.000 2.097 70 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 70 D C 1.864 178.156 176.300 -0.013 0.000 0.989 70 D CA 1.365 55.368 54.000 0.007 0.000 0.827 70 D CB -0.442 40.361 40.800 0.005 0.000 0.966 70 D HN 0.109 nan 8.370 nan 0.000 0.456 71 T N 1.098 115.658 114.554 0.011 0.000 2.777 71 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 71 T C 2.200 176.906 174.700 0.009 0.000 1.040 71 T CA 0.527 62.632 62.100 0.009 0.000 1.141 71 T CB -0.217 68.665 68.868 0.023 0.000 0.868 71 T HN 0.114 nan 8.240 nan 0.000 0.444 72 L N 0.483 121.732 121.223 0.044 0.000 2.056 72 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 72 L C 2.853 179.664 176.870 -0.098 0.000 1.078 72 L CA 1.271 56.156 54.840 0.075 0.000 0.749 72 L CB -0.535 41.663 42.059 0.231 0.000 0.901 72 L HN 0.171 nan 8.230 nan 0.000 0.433 73 R N 0.529 120.835 120.500 -0.323 0.000 2.070 73 R HA -0.218 4.122 4.340 -0.000 0.000 0.233 73 R C 2.320 178.455 176.300 -0.276 0.000 1.137 73 R CA 1.869 57.553 56.100 -0.694 0.000 0.945 73 R CB -0.283 29.676 30.300 -0.569 0.000 0.845 73 R HN 0.197 nan 8.270 nan 0.000 0.430 74 I N 0.977 121.458 120.570 -0.148 0.000 2.353 74 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 74 I C 2.090 178.167 176.117 -0.067 0.000 1.119 74 I CA 1.374 62.619 61.300 -0.091 0.000 1.417 74 I CB -0.270 37.693 38.000 -0.061 0.000 1.078 74 I HN 0.296 nan 8.210 nan 0.000 0.421 75 A N -0.107 122.691 122.820 -0.037 0.000 1.883 75 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 75 A C 2.398 179.969 177.584 -0.022 0.000 1.186 75 A CA 2.202 54.234 52.037 -0.008 0.000 0.624 75 A CB -1.434 17.589 19.000 0.038 0.000 0.822 75 A HN 0.622 nan 8.150 nan 0.000 0.444 76 Y N 0.427 120.662 120.300 -0.109 0.000 2.145 76 Y HA -0.155 4.396 4.550 0.002 0.000 0.286 76 Y C 1.924 177.760 175.900 -0.106 0.000 1.145 76 Y CA 1.949 59.984 58.100 -0.109 0.000 1.148 76 Y CB -0.401 37.979 38.460 -0.133 0.000 0.981 76 Y HN 0.199 nan 8.280 nan 0.000 0.507 77 L N -0.264 120.792 121.223 -0.279 0.000 2.141 77 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 77 L C 2.271 178.977 176.870 -0.273 0.000 1.094 77 L CA 1.812 56.464 54.840 -0.314 0.000 0.763 77 L CB -0.751 41.237 42.059 -0.118 0.000 0.908 77 L HN 0.422 nan 8.230 nan 0.000 0.437 78 T N -4.549 109.890 114.554 -0.193 0.000 3.107 78 T HA 0.071 4.421 4.350 -0.000 0.000 0.249 78 T C 0.632 175.251 174.700 -0.135 0.000 1.096 78 T CA -0.129 61.890 62.100 -0.136 0.000 1.012 78 T CB -0.039 68.779 68.868 -0.083 0.000 0.977 78 T HN 0.392 nan 8.240 nan 0.000 0.527 79 E N 0.244 120.331 120.200 -0.189 0.000 2.637 79 E HA -0.176 4.174 4.350 -0.000 0.000 0.265 79 E C 0.251 176.821 176.600 -0.050 0.000 1.073 79 E CA 0.071 56.391 56.400 -0.134 0.000 0.778 79 E CB -2.181 27.450 29.700 -0.116 0.000 1.362 79 E HN 0.840 nan 8.360 nan 0.000 0.413 80 A N 1.494 124.292 122.820 -0.036 0.000 2.488 80 A HA 0.167 4.487 4.320 -0.000 0.000 0.249 80 A C 0.486 178.096 177.584 0.044 0.000 1.083 80 A CA 0.155 52.193 52.037 0.002 0.000 0.768 80 A CB 0.451 19.454 19.000 0.004 0.000 1.017 80 A HN 0.229 nan 8.150 nan 0.000 0.496 81 K N 2.715 123.144 120.400 0.048 0.000 2.412 81 K HA 0.297 4.617 4.320 -0.000 0.000 0.284 81 K C -0.708 175.945 176.600 0.088 0.000 1.046 81 K CA -0.179 56.155 56.287 0.078 0.000 0.999 81 K CB 0.229 32.761 32.500 0.054 0.000 0.941 81 K HN 0.442 nan 8.250 nan 0.000 0.474 82 V N 5.227 125.228 119.914 0.146 0.000 2.432 82 V HA 0.002 4.122 4.120 -0.000 0.000 0.271 82 V C 1.383 177.511 176.094 0.057 0.000 1.046 82 V CA -0.063 62.315 62.300 0.131 0.000 0.945 82 V CB 1.113 33.092 31.823 0.260 0.000 0.992 82 V HN 0.954 nan 8.190 nan 0.000 0.471 83 E N 4.671 124.884 120.200 0.022 0.000 2.011 83 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 83 E C 0.357 176.933 176.600 -0.039 0.000 0.980 83 E CA 0.874 57.270 56.400 -0.007 0.000 0.814 83 E CB 0.377 30.073 29.700 -0.006 0.000 0.775 83 E HN 0.643 nan 8.360 nan 0.000 0.454 84 K N -0.022 120.350 120.400 -0.046 0.000 2.477 84 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 84 K C -1.196 175.345 176.600 -0.098 0.000 0.952 84 K CA -0.582 55.660 56.287 -0.074 0.000 0.826 84 K CB 2.270 34.734 32.500 -0.059 0.000 1.331 84 K HN 0.031 nan 8.250 nan 0.000 0.437 85 L N 1.127 122.261 121.223 -0.149 0.000 2.346 85 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 85 L C -0.704 176.074 176.870 -0.153 0.000 1.007 85 L CA -1.083 53.637 54.840 -0.200 0.000 0.818 85 L CB 1.935 43.736 42.059 -0.431 0.000 1.284 85 L HN 0.673 nan 8.230 nan 0.000 0.424 86 c N 4.676 123.173 118.600 -0.171 0.000 2.295 86 c HA 0.800 5.370 4.570 -0.000 0.000 0.331 86 c C 0.030 173.961 174.090 -0.264 0.000 1.280 86 c CA -0.386 55.823 56.329 -0.200 0.000 1.746 86 c CB 0.099 42.465 42.510 -0.241 0.000 2.328 86 c HN 0.626 nan 8.230 nan 0.000 0.521 87 V N 4.412 124.209 119.914 -0.195 0.000 3.078 87 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 87 V C -0.992 175.007 176.094 -0.157 0.000 1.138 87 V CA -0.862 61.372 62.300 -0.110 0.000 1.007 87 V CB 1.733 33.667 31.823 0.185 0.000 1.045 87 V HN 0.926 nan 8.190 nan 0.000 0.432 88 W N 3.174 124.489 121.300 0.025 0.000 2.322 88 W HA 0.400 5.062 4.660 0.003 0.000 0.307 88 W C 1.021 177.428 176.519 -0.186 0.000 1.220 88 W CA -0.008 57.313 57.345 -0.039 0.000 1.210 88 W CB 1.230 30.677 29.460 -0.022 0.000 1.223 88 W HN 0.980 nan 8.180 nan 0.000 0.511 89 N N 1.597 120.241 118.700 -0.095 0.000 2.235 89 N HA -0.100 4.640 4.740 -0.000 0.000 0.209 89 N C 0.403 175.779 175.510 -0.222 0.000 1.122 89 N CA -0.145 52.562 53.050 -0.572 0.000 0.845 89 N CB 0.031 38.305 38.487 -0.355 0.000 1.004 89 N HN 0.273 nan 8.380 nan 0.000 0.499 90 N N 0.830 119.516 118.700 -0.023 0.000 2.273 90 N HA 0.105 4.845 4.740 -0.000 0.000 0.231 90 N C -0.697 174.829 175.510 0.027 0.000 1.134 90 N CA -0.156 52.905 53.050 0.018 0.000 0.856 90 N CB 0.361 38.871 38.487 0.037 0.000 1.068 90 N HN 0.042 nan 8.380 nan 0.000 0.510 91 K N -0.180 120.251 120.400 0.051 0.000 2.435 91 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 91 K C -0.980 175.738 176.600 0.197 0.000 0.954 91 K CA -0.387 55.958 56.287 0.097 0.000 0.820 91 K CB 2.030 34.596 32.500 0.109 0.000 1.292 91 K HN -0.077 nan 8.250 nan 0.000 0.436 92 T N 3.472 118.121 114.554 0.157 0.000 2.890 92 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 92 T C -2.259 172.495 174.700 0.089 0.000 0.993 92 T CA -1.212 60.982 62.100 0.158 0.000 0.979 92 T CB 1.479 70.409 68.868 0.103 0.000 0.967 92 T HN 0.364 nan 8.240 nan 0.000 0.441 93 P HA 0.203 nan 4.420 nan 0.000 0.272 93 P C -0.177 177.277 177.300 0.256 0.000 1.240 93 P CA -0.499 62.646 63.100 0.076 0.000 0.791 93 P CB 0.490 32.177 31.700 -0.021 0.000 0.978 94 H N -0.613 118.527 119.070 0.117 0.000 2.972 94 H HA 0.244 4.800 4.556 -0.001 0.000 0.343 94 H C 0.310 175.839 175.328 0.335 0.000 1.054 94 H CA -0.533 55.672 56.048 0.262 0.000 1.412 94 H CB 0.518 30.492 29.762 0.355 0.000 1.385 94 H HN 0.504 nan 8.280 nan 0.000 0.600 95 A N 4.596 127.677 122.820 0.435 0.000 2.290 95 A HA 0.330 4.650 4.320 -0.000 0.000 0.310 95 A C 0.179 178.011 177.584 0.412 0.000 1.202 95 A CA -0.679 51.604 52.037 0.410 0.000 0.837 95 A CB 0.272 19.513 19.000 0.402 0.000 1.139 95 A HN 0.652 nan 8.150 nan 0.000 0.509 96 I N 2.374 123.120 120.570 0.292 0.000 2.533 96 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 96 I C 1.310 177.507 176.117 0.132 0.000 1.109 96 I CA 0.177 61.554 61.300 0.129 0.000 1.412 96 I CB 1.481 39.535 38.000 0.091 0.000 1.396 96 I HN 0.803 nan 8.210 nan 0.000 0.543 97 A N 5.407 128.110 122.820 -0.196 0.000 1.993 97 A HA 0.698 5.018 4.320 -0.000 0.000 0.207 97 A C 0.799 178.256 177.584 -0.212 0.000 1.224 97 A CA 0.721 52.526 52.037 -0.387 0.000 0.749 97 A CB 0.279 18.544 19.000 -1.225 0.000 0.884 97 A HN 0.752 nan 8.150 nan 0.000 0.467 98 A N -1.082 121.622 122.820 -0.193 0.000 2.612 98 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 98 A C -1.320 176.208 177.584 -0.093 0.000 1.075 98 A CA -0.263 51.703 52.037 -0.118 0.000 0.680 98 A CB 0.743 19.668 19.000 -0.126 0.000 1.279 98 A HN 0.676 nan 8.150 nan 0.000 0.411 99 I N 0.855 121.393 120.570 -0.052 0.000 2.686 99 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 99 I C -0.441 175.663 176.117 -0.023 0.000 1.114 99 I CA -0.355 60.924 61.300 -0.036 0.000 1.038 99 I CB 2.307 40.307 38.000 -0.001 0.000 1.238 99 I HN 0.891 nan 8.210 nan 0.000 0.420 100 S N 7.177 122.865 115.700 -0.020 0.000 2.521 100 S HA 0.716 5.186 4.470 -0.000 0.000 0.295 100 S C -0.880 173.722 174.600 0.004 0.000 1.098 100 S CA -0.871 57.322 58.200 -0.011 0.000 0.999 100 S CB 1.796 64.984 63.200 -0.019 0.000 1.034 100 S HN 0.614 nan 8.310 nan 0.000 0.483 101 M N 2.582 122.188 119.600 0.010 0.000 2.321 101 M HA 0.769 5.249 4.480 -0.000 0.000 0.315 101 M C -0.529 175.777 176.300 0.011 0.000 1.052 101 M CA -0.482 54.829 55.300 0.019 0.000 0.936 101 M CB 2.192 34.805 32.600 0.023 0.000 1.639 101 M HN 1.020 nan 8.290 nan 0.000 0.433 102 A N 3.127 125.956 122.820 0.014 0.000 2.604 102 A HA 0.901 5.221 4.320 -0.000 0.000 0.295 102 A C -0.923 176.669 177.584 0.013 0.000 1.067 102 A CA -0.650 51.392 52.037 0.009 0.000 0.683 102 A CB 1.463 20.465 19.000 0.004 0.000 1.281 102 A HN 0.867 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.706 118.700 0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.496 38.487 0.014 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667