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 3i6l_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.294 176.300 -0.010 0.000 1.140 0 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 0 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 1 I N 1.235 121.794 120.570 -0.020 0.000 3.060 1 I HA 0.388 4.555 4.170 -0.006 0.000 0.285 1 I C 0.234 176.381 176.117 0.049 0.000 1.190 1 I CA -0.243 61.064 61.300 0.012 0.000 1.363 1 I CB 0.343 38.346 38.000 0.005 0.000 1.396 1 I HN 0.722 nan 8.210 nan 0.000 0.607 2 Q N 2.386 122.246 119.800 0.099 0.000 2.413 2 Q HA 0.663 4.999 4.340 -0.006 0.000 0.276 2 Q C -1.291 174.829 176.000 0.200 0.000 1.099 2 Q CA -1.025 54.894 55.803 0.193 0.000 0.814 2 Q CB 2.730 31.582 28.738 0.190 0.000 1.379 2 Q HN 0.506 nan 8.270 nan 0.000 0.436 3 R N 0.223 120.895 120.500 0.287 0.000 2.628 3 R HA 0.479 4.815 4.340 -0.006 0.000 0.288 3 R C -1.011 175.423 176.300 0.224 0.000 0.980 3 R CA -0.702 55.530 56.100 0.220 0.000 0.891 3 R CB 1.849 32.261 30.300 0.187 0.000 1.188 3 R HN 0.413 nan 8.270 nan 0.000 0.450 4 T N 4.752 119.390 114.554 0.141 0.000 2.884 4 T HA 0.185 4.531 4.350 -0.006 0.000 0.298 4 T C -2.054 172.653 174.700 0.012 0.000 0.998 4 T CA -1.089 61.052 62.100 0.068 0.000 1.124 4 T CB 0.579 69.489 68.868 0.071 0.000 0.931 4 T HN 0.355 nan 8.240 nan 0.000 0.531 5 P HA 0.175 nan 4.420 nan 0.000 0.266 5 P C -0.495 176.800 177.300 -0.009 0.000 1.195 5 P CA -0.323 62.724 63.100 -0.088 0.000 0.768 5 P CB 0.612 32.087 31.700 -0.375 0.000 0.838 6 K N 2.622 123.050 120.400 0.047 0.000 2.143 6 K HA 0.547 4.863 4.320 -0.006 0.000 0.272 6 K C -0.013 176.607 176.600 0.034 0.000 1.001 6 K CA -0.303 56.011 56.287 0.046 0.000 0.915 6 K CB 0.607 33.148 32.500 0.067 0.000 1.047 6 K HN 0.408 nan 8.250 nan 0.000 0.458 7 I N 2.498 123.101 120.570 0.056 0.000 2.533 7 I HA 0.286 4.452 4.170 -0.006 0.000 0.290 7 I C -0.805 175.405 176.117 0.154 0.000 1.056 7 I CA -0.750 60.596 61.300 0.077 0.000 1.057 7 I CB 2.009 40.030 38.000 0.035 0.000 1.240 7 I HN 0.343 nan 8.210 nan 0.000 0.423 8 Q N 5.079 125.034 119.800 0.258 0.000 2.275 8 Q HA 0.463 4.800 4.340 -0.006 0.000 0.266 8 Q C -1.278 175.004 176.000 0.470 0.000 1.002 8 Q CA -0.586 55.431 55.803 0.356 0.000 0.761 8 Q CB 3.649 32.608 28.738 0.367 0.000 1.255 8 Q HN 0.516 nan 8.270 nan 0.000 0.446 9 V N 4.907 125.050 119.914 0.382 0.000 2.394 9 V HA 0.744 4.861 4.120 -0.006 0.000 0.282 9 V C -1.649 174.743 176.094 0.497 0.000 1.031 9 V CA -0.105 62.370 62.300 0.292 0.000 0.881 9 V CB 0.503 32.441 31.823 0.192 0.000 0.982 9 V HN 0.729 nan 8.190 nan 0.000 0.451 10 Y N 2.460 122.870 120.300 0.184 0.000 2.677 10 Y HA 0.773 5.321 4.550 -0.004 0.000 0.334 10 Y C -0.503 175.435 175.900 0.064 0.000 1.196 10 Y CA -0.754 57.519 58.100 0.289 0.000 1.059 10 Y CB 0.781 39.369 38.460 0.213 0.000 1.315 10 Y HN 0.699 nan 8.280 nan 0.000 0.455 11 S N 1.262 117.154 115.700 0.319 0.000 2.578 11 S HA 0.425 4.891 4.470 -0.006 0.000 0.283 11 S C 0.845 175.561 174.600 0.194 0.000 1.195 11 S CA -0.500 57.780 58.200 0.133 0.000 1.050 11 S CB 2.100 65.498 63.200 0.330 0.000 1.012 11 S HN 1.046 nan 8.310 nan 0.000 0.511 12 R N 1.062 121.597 120.500 0.059 0.000 2.097 12 R HA -0.109 4.227 4.340 -0.006 0.000 0.236 12 R C 0.162 176.349 176.300 -0.188 0.000 1.135 12 R CA 1.434 57.469 56.100 -0.107 0.000 0.934 12 R CB -0.339 29.791 30.300 -0.285 0.000 0.846 12 R HN 0.802 nan 8.270 nan 0.000 0.431 13 H N -0.200 118.975 119.070 0.174 0.000 2.567 13 H HA 0.333 4.885 4.556 -0.006 0.000 0.345 13 H C -2.227 173.200 175.328 0.166 0.000 1.169 13 H CA -2.874 53.257 56.048 0.138 0.000 1.227 13 H CB 0.938 30.763 29.762 0.104 0.000 1.607 13 H HN 0.123 nan 8.280 nan 0.000 0.534 14 P HA -0.001 nan 4.420 nan 0.000 0.264 14 P C -0.472 176.957 177.300 0.216 0.000 1.183 14 P CA 0.047 63.273 63.100 0.210 0.000 0.763 14 P CB 0.322 32.108 31.700 0.143 0.000 0.807 15 A N 3.117 126.091 122.820 0.257 0.000 2.477 15 A HA 0.162 4.479 4.320 -0.006 0.000 0.246 15 A C 0.297 177.969 177.584 0.147 0.000 1.078 15 A CA 0.361 52.563 52.037 0.274 0.000 0.770 15 A CB -0.240 19.022 19.000 0.437 0.000 1.011 15 A HN 0.570 nan 8.150 nan 0.000 0.494 16 E N 2.441 122.697 120.200 0.092 0.000 2.302 16 E HA 0.121 4.467 4.350 -0.006 0.000 0.263 16 E C -1.113 175.493 176.600 0.009 0.000 0.897 16 E CA -0.760 55.667 56.400 0.045 0.000 0.809 16 E CB 0.704 30.421 29.700 0.028 0.000 1.270 16 E HN 0.787 nan 8.360 nan 0.000 0.410 17 N N 1.457 120.172 118.700 0.025 0.000 2.357 17 N HA 0.006 4.743 4.740 -0.006 0.000 0.257 17 N C 1.099 176.601 175.510 -0.013 0.000 1.250 17 N CA 1.627 54.684 53.050 0.012 0.000 0.862 17 N CB 0.759 39.266 38.487 0.034 0.000 1.066 17 N HN 0.905 nan 8.380 nan 0.000 0.468 18 G N 0.797 109.577 108.800 -0.034 0.000 2.267 18 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.257 18 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.257 18 G C 0.021 174.885 174.900 -0.059 0.000 0.998 18 G CA 0.213 45.289 45.100 -0.039 0.000 0.620 18 G HN 0.479 nan 8.290 nan 0.000 0.529 19 K N 1.925 122.282 120.400 -0.070 0.000 2.248 19 K HA 0.519 4.836 4.320 -0.006 0.000 0.281 19 K C 0.758 177.272 176.600 -0.144 0.000 1.054 19 K CA 0.250 56.490 56.287 -0.078 0.000 0.903 19 K CB 1.356 33.829 32.500 -0.045 0.000 1.077 19 K HN 0.615 nan 8.250 nan 0.000 0.474 20 S N 3.000 118.623 115.700 -0.129 0.000 2.549 20 S HA 0.260 4.726 4.470 -0.006 0.000 0.283 20 S C 0.256 174.773 174.600 -0.139 0.000 1.320 20 S CA -0.422 57.670 58.200 -0.180 0.000 1.058 20 S CB 0.883 64.009 63.200 -0.123 0.000 0.882 20 S HN 0.593 nan 8.310 nan 0.000 0.498 21 N N 0.401 118.961 118.700 -0.233 0.000 3.278 21 N HA 0.567 5.304 4.740 -0.006 0.000 0.307 21 N C -2.046 173.487 175.510 0.039 0.000 1.551 21 N CA -0.932 52.110 53.050 -0.014 0.000 0.794 21 N CB 1.128 39.542 38.487 -0.123 0.000 1.770 21 N HN 0.602 nan 8.380 nan 0.000 0.612 22 F N 0.946 121.026 119.950 0.216 0.000 2.493 22 F HA 0.475 4.998 4.527 -0.006 0.000 0.329 22 F C -0.014 175.745 175.800 -0.068 0.000 1.126 22 F CA -0.765 57.308 58.000 0.121 0.000 0.937 22 F CB 1.493 40.486 39.000 -0.012 0.000 1.146 22 F HN 0.211 nan 8.300 nan 0.000 0.442 23 L N 5.219 126.198 121.223 -0.407 0.000 2.292 23 L HA 0.506 4.842 4.340 -0.006 0.000 0.284 23 L C -0.830 175.772 176.870 -0.447 0.000 1.065 23 L CA -0.085 54.211 54.840 -0.905 0.000 0.806 23 L CB 0.313 41.351 42.059 -1.701 0.000 1.175 23 L HN 0.462 nan 8.230 nan 0.000 0.431 24 N N 3.529 121.906 118.700 -0.538 0.000 2.319 24 N HA 0.454 5.190 4.740 -0.006 0.000 0.305 24 N C -1.524 173.740 175.510 -0.411 0.000 1.103 24 N CA -0.351 52.403 53.050 -0.495 0.000 0.815 24 N CB 1.918 39.826 38.487 -0.965 0.000 1.288 24 N HN 0.642 nan 8.380 nan 0.000 0.493 25 c N 3.021 121.572 118.600 -0.082 0.000 2.383 25 c HA 0.437 5.003 4.570 -0.006 0.000 0.330 25 c C -1.180 173.092 174.090 0.303 0.000 1.168 25 c CA -0.733 55.645 56.329 0.080 0.000 1.374 25 c CB -1.074 41.463 42.510 0.044 0.000 2.014 25 c HN 0.677 nan 8.230 nan 0.000 0.439 26 Y N 6.505 126.963 120.300 0.262 0.000 2.353 26 Y HA 0.586 5.131 4.550 -0.008 0.000 0.340 26 Y C -0.056 176.006 175.900 0.270 0.000 0.972 26 Y CA -0.577 57.722 58.100 0.331 0.000 1.157 26 Y CB 1.328 40.047 38.460 0.432 0.000 1.157 26 Y HN 0.679 nan 8.280 nan 0.000 0.495 27 V N 3.624 123.511 119.914 -0.045 0.000 2.459 27 V HA 0.942 5.059 4.120 -0.006 0.000 0.295 27 V C -0.561 175.509 176.094 -0.040 0.000 1.029 27 V CA -0.265 61.998 62.300 -0.061 0.000 0.874 27 V CB 0.890 32.650 31.823 -0.105 0.000 0.985 27 V HN 0.835 nan 8.190 nan 0.000 0.438 28 S N 1.936 117.662 115.700 0.045 0.000 2.596 28 S HA 0.829 5.295 4.470 -0.006 0.000 0.270 28 S C 0.566 175.296 174.600 0.217 0.000 1.155 28 S CA 0.018 58.265 58.200 0.077 0.000 0.827 28 S CB 1.224 64.292 63.200 -0.221 0.000 1.130 28 S HN 2.665 nan 8.310 nan 0.000 0.467 29 G N 0.489 109.372 108.800 0.139 0.000 2.179 29 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.257 29 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.257 29 G C -0.249 174.752 174.900 0.169 0.000 1.010 29 G CA 0.641 45.811 45.100 0.117 0.000 0.736 29 G HN 1.735 nan 8.290 nan 0.000 0.513 30 F N -1.235 118.776 119.950 0.100 0.000 2.458 30 F HA 0.897 5.421 4.527 -0.005 0.000 0.330 30 F C -0.129 175.865 175.800 0.322 0.000 1.082 30 F CA -1.863 56.187 58.000 0.084 0.000 0.995 30 F CB 1.456 40.342 39.000 -0.190 0.000 1.170 30 F HN 0.156 nan 8.300 nan 0.000 0.478 31 H N 2.153 121.477 119.070 0.424 0.000 2.954 31 H HA 0.442 4.994 4.556 -0.006 0.000 0.361 31 H C -2.853 172.771 175.328 0.493 0.000 1.122 31 H CA -1.732 54.587 56.048 0.452 0.000 1.217 31 H CB 2.918 32.815 29.762 0.225 0.000 1.776 31 H HN 0.491 nan 8.280 nan 0.000 0.533 32 P HA 0.031 nan 4.420 nan 0.000 0.277 32 P C 0.422 177.804 177.300 0.135 0.000 1.276 32 P CA -0.214 62.905 63.100 0.032 0.000 0.788 32 P CB 0.923 32.644 31.700 0.035 0.000 1.114 33 S N -2.374 113.118 115.700 -0.347 0.000 2.481 33 S HA -0.076 4.390 4.470 -0.006 0.000 0.231 33 S C 0.703 175.279 174.600 -0.039 0.000 0.996 33 S CA 0.355 58.252 58.200 -0.505 0.000 0.942 33 S CB -1.014 61.419 63.200 -1.277 0.000 0.768 33 S HN 0.404 nan 8.310 nan 0.000 0.520 34 D N 1.404 121.781 120.400 -0.039 0.000 2.412 34 D HA 0.372 5.008 4.640 -0.006 0.000 0.257 34 D C -0.574 175.743 176.300 0.029 0.000 1.217 34 D CA 0.413 54.392 54.000 -0.034 0.000 0.897 34 D CB 0.005 40.759 40.800 -0.077 0.000 1.132 34 D HN 0.483 nan 8.370 nan 0.000 0.493 35 I N 2.151 122.715 120.570 -0.010 0.000 3.004 35 I HA 0.257 4.423 4.170 -0.006 0.000 0.305 35 I C -1.499 174.548 176.117 -0.116 0.000 1.312 35 I CA -0.703 60.559 61.300 -0.063 0.000 0.992 35 I CB 1.864 39.709 38.000 -0.258 0.000 1.282 35 I HN 0.106 nan 8.210 nan 0.000 0.449 36 E N 5.391 125.494 120.200 -0.162 0.000 2.199 36 E HA 0.552 4.898 4.350 -0.006 0.000 0.265 36 E C -1.447 174.961 176.600 -0.320 0.000 0.882 36 E CA -0.511 55.774 56.400 -0.192 0.000 0.759 36 E CB 2.540 32.161 29.700 -0.131 0.000 1.148 36 E HN 0.297 nan 8.360 nan 0.000 0.412 37 V N 2.909 122.518 119.914 -0.509 0.000 2.638 37 V HA 0.473 4.589 4.120 -0.006 0.000 0.306 37 V C -0.529 175.204 176.094 -0.602 0.000 1.052 37 V CA -0.823 61.027 62.300 -0.750 0.000 0.885 37 V CB 2.362 33.306 31.823 -1.464 0.000 0.999 37 V HN 0.534 nan 8.190 nan 0.000 0.424 38 D N 3.563 123.751 120.400 -0.353 0.000 2.857 38 D HA 0.558 5.194 4.640 -0.006 0.000 0.227 38 D C -1.085 175.139 176.300 -0.126 0.000 1.192 38 D CA -0.371 53.518 54.000 -0.184 0.000 0.857 38 D CB 3.065 43.795 40.800 -0.115 0.000 1.645 38 D HN 0.303 nan 8.370 nan 0.000 0.482 39 L N 1.682 122.863 121.223 -0.070 0.000 2.309 39 L HA 0.489 4.825 4.340 -0.006 0.000 0.282 39 L C -0.175 176.688 176.870 -0.012 0.000 1.036 39 L CA -0.683 54.130 54.840 -0.045 0.000 0.806 39 L CB 1.092 43.113 42.059 -0.063 0.000 1.220 39 L HN 0.114 nan 8.230 nan 0.000 0.429 40 L N 3.357 124.587 121.223 0.011 0.000 2.325 40 L HA 0.560 4.897 4.340 -0.006 0.000 0.278 40 L C -0.211 176.665 176.870 0.011 0.000 1.023 40 L CA -0.665 54.178 54.840 0.006 0.000 0.811 40 L CB 1.701 43.755 42.059 -0.010 0.000 1.249 40 L HN 0.548 nan 8.230 nan 0.000 0.431 41 K N 3.280 123.649 120.400 -0.051 0.000 2.394 41 K HA 0.249 4.565 4.320 -0.006 0.000 0.260 41 K C -0.466 176.020 176.600 -0.190 0.000 0.967 41 K CA -0.508 55.643 56.287 -0.225 0.000 0.855 41 K CB 0.681 33.117 32.500 -0.108 0.000 1.101 41 K HN 0.651 nan 8.250 nan 0.000 0.433 42 N N 3.336 121.889 118.700 -0.245 0.000 2.705 42 N HA -0.217 4.519 4.740 -0.006 0.000 0.255 42 N C 0.492 175.957 175.510 -0.075 0.000 1.008 42 N CA 1.451 54.419 53.050 -0.135 0.000 0.742 42 N CB -1.099 37.321 38.487 -0.112 0.000 0.906 42 N HN 1.128 nan 8.380 nan 0.000 0.541 43 G N -1.282 107.481 108.800 -0.061 0.000 2.184 43 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.264 43 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.264 43 G C -0.245 174.637 174.900 -0.031 0.000 0.975 43 G CA 0.730 45.809 45.100 -0.035 0.000 0.642 43 G HN 0.466 nan 8.290 nan 0.000 0.536 44 E N -0.025 120.153 120.200 -0.037 0.000 2.222 44 E HA 0.414 4.760 4.350 -0.006 0.000 0.267 44 E C 0.284 176.871 176.600 -0.022 0.000 0.884 44 E CA -0.995 55.389 56.400 -0.027 0.000 0.764 44 E CB 1.372 31.057 29.700 -0.025 0.000 1.169 44 E HN 0.376 nan 8.360 nan 0.000 0.413 45 R N 2.807 123.296 120.500 -0.018 0.000 2.484 45 R HA 0.114 4.450 4.340 -0.006 0.000 0.293 45 R C 0.071 176.367 176.300 -0.006 0.000 1.023 45 R CA 0.031 56.122 56.100 -0.016 0.000 1.037 45 R CB 0.147 30.435 30.300 -0.020 0.000 0.951 45 R HN 0.469 nan 8.270 nan 0.000 0.418 46 I N 3.973 124.544 120.570 0.001 0.000 2.519 46 I HA 0.070 4.236 4.170 -0.006 0.000 0.287 46 I C 0.522 176.642 176.117 0.005 0.000 1.047 46 I CA 0.038 61.345 61.300 0.011 0.000 1.381 46 I CB 1.235 39.247 38.000 0.020 0.000 1.417 46 I HN 0.549 nan 8.210 nan 0.000 0.540 47 E N 4.767 124.971 120.200 0.007 0.000 2.254 47 E HA 0.338 4.684 4.350 -0.006 0.000 0.261 47 E C -0.136 176.465 176.600 0.002 0.000 1.051 47 E CA -0.822 55.582 56.400 0.005 0.000 0.902 47 E CB 0.752 30.455 29.700 0.005 0.000 1.168 47 E HN 0.385 nan 8.360 nan 0.000 0.423 48 K N -1.198 119.202 120.400 -0.000 0.000 3.426 48 K HA -0.170 4.146 4.320 -0.006 0.000 0.315 48 K C -0.427 176.154 176.600 -0.032 0.000 1.293 48 K CA 0.271 56.552 56.287 -0.010 0.000 0.955 48 K CB -1.781 30.716 32.500 -0.005 0.000 1.238 48 K HN 0.271 nan 8.250 nan 0.000 0.441 49 V N 2.085 121.984 119.914 -0.024 0.000 2.599 49 V HA -0.045 4.071 4.120 -0.006 0.000 0.300 49 V C 1.063 177.084 176.094 -0.122 0.000 1.034 49 V CA 0.762 63.030 62.300 -0.052 0.000 1.115 49 V CB 0.832 32.670 31.823 0.025 0.000 0.934 49 V HN 0.131 nan 8.190 nan 0.000 0.485 50 E N 3.825 123.797 120.200 -0.381 0.000 2.243 50 E HA 0.599 4.945 4.350 -0.006 0.000 0.260 50 E C -0.732 175.440 176.600 -0.714 0.000 0.985 50 E CA -0.690 55.362 56.400 -0.581 0.000 0.858 50 E CB 1.857 31.120 29.700 -0.729 0.000 1.210 50 E HN 0.933 nan 8.360 nan 0.000 0.411 51 H N -1.958 116.753 119.070 -0.597 0.000 3.046 51 H HA 0.265 4.817 4.556 -0.007 0.000 0.361 51 H C -0.875 174.374 175.328 -0.132 0.000 1.235 51 H CA -0.906 54.823 56.048 -0.531 0.000 1.146 51 H CB 1.040 30.043 29.762 -1.265 0.000 1.859 51 H HN 0.541 nan 8.280 nan 0.000 0.548 52 S N 1.753 117.540 115.700 0.144 0.000 2.580 52 S HA 0.020 4.486 4.470 -0.006 0.000 0.266 52 S C -0.108 174.558 174.600 0.111 0.000 1.354 52 S CA -0.526 57.760 58.200 0.142 0.000 1.008 52 S CB 0.464 63.796 63.200 0.221 0.000 0.898 52 S HN 0.594 nan 8.310 nan 0.000 0.555 53 D N 1.045 121.482 120.400 0.061 0.000 2.389 53 D HA 0.154 4.791 4.640 -0.006 0.000 0.247 53 D C 0.196 176.537 176.300 0.069 0.000 1.128 53 D CA -0.317 53.716 54.000 0.055 0.000 0.884 53 D CB 0.626 41.438 40.800 0.020 0.000 1.194 53 D HN 0.521 nan 8.370 nan 0.000 0.441 54 L N 2.116 123.387 121.223 0.080 0.000 2.601 54 L HA 0.032 4.368 4.340 -0.006 0.000 0.277 54 L C 0.156 177.029 176.870 0.007 0.000 1.219 54 L CA 1.086 55.955 54.840 0.048 0.000 0.915 54 L CB 0.313 42.396 42.059 0.040 0.000 1.160 54 L HN 0.273 nan 8.230 nan 0.000 0.494 55 S N 3.737 119.349 115.700 -0.147 0.000 2.685 55 S HA 0.871 5.337 4.470 -0.006 0.000 0.282 55 S C -1.170 173.209 174.600 -0.368 0.000 1.159 55 S CA -0.512 57.504 58.200 -0.307 0.000 0.833 55 S CB 0.941 63.879 63.200 -0.436 0.000 1.151 55 S HN 0.551 nan 8.310 nan 0.000 0.485 56 F N -0.478 119.299 119.950 -0.290 0.000 2.626 56 F HA 0.829 5.351 4.527 -0.009 0.000 0.311 56 F C -0.159 175.660 175.800 0.032 0.000 1.088 56 F CA -0.902 56.975 58.000 -0.204 0.000 0.949 56 F CB 0.884 39.700 39.000 -0.308 0.000 1.322 56 F HN 0.390 nan 8.300 nan 0.000 0.461 57 S N 0.688 116.566 115.700 0.297 0.000 2.661 57 S HA 0.263 4.729 4.470 -0.006 0.000 0.265 57 S C 0.863 175.463 174.600 0.001 0.000 1.225 57 S CA -0.692 57.602 58.200 0.157 0.000 0.986 57 S CB 1.190 64.467 63.200 0.129 0.000 1.008 57 S HN 0.687 nan 8.310 nan 0.000 0.565 58 K N 1.407 121.736 120.400 -0.119 0.000 2.148 58 K HA -0.079 4.237 4.320 -0.006 0.000 0.204 58 K C 1.171 177.500 176.600 -0.451 0.000 1.050 58 K CA 1.257 57.367 56.287 -0.296 0.000 0.942 58 K CB -0.219 32.163 32.500 -0.197 0.000 0.724 58 K HN 0.616 nan 8.250 nan 0.000 0.446 59 D N -1.553 118.707 120.400 -0.234 0.000 2.352 59 D HA -0.142 4.494 4.640 -0.006 0.000 0.232 59 D C -0.256 176.014 176.300 -0.050 0.000 1.055 59 D CA -0.022 53.888 54.000 -0.150 0.000 0.891 59 D CB -0.470 40.313 40.800 -0.028 0.000 0.897 59 D HN 0.401 nan 8.370 nan 0.000 0.529 60 W N -0.069 121.202 121.300 -0.050 0.000 1.828 60 W HA -0.284 4.375 4.660 -0.001 0.000 0.253 60 W C 0.332 176.592 176.519 -0.432 0.000 1.019 60 W CA 0.489 57.679 57.345 -0.259 0.000 0.447 60 W CB -2.441 26.817 29.460 -0.336 0.000 2.033 60 W HN 0.212 nan 8.180 nan 0.000 1.268 61 S N 0.622 116.274 115.700 -0.081 0.000 2.584 61 S HA 0.669 5.135 4.470 -0.006 0.000 0.273 61 S C -0.227 174.191 174.600 -0.304 0.000 1.311 61 S CA -0.725 57.363 58.200 -0.187 0.000 1.034 61 S CB 0.891 64.082 63.200 -0.015 0.000 0.939 61 S HN 0.083 nan 8.310 nan 0.000 0.513 62 F N 1.677 121.427 119.950 -0.333 0.000 2.370 62 F HA 0.557 5.082 4.527 -0.003 0.000 0.324 62 F C 0.192 175.676 175.800 -0.527 0.000 1.116 62 F CA -0.670 57.010 58.000 -0.533 0.000 1.123 62 F CB 0.831 39.267 39.000 -0.941 0.000 1.238 62 F HN 0.764 nan 8.300 nan 0.000 0.536 63 Y N -0.343 119.966 120.300 0.015 0.000 2.562 63 Y HA 0.851 5.398 4.550 -0.006 0.000 0.345 63 Y C -1.994 174.065 175.900 0.265 0.000 1.045 63 Y CA -1.938 56.224 58.100 0.104 0.000 1.028 63 Y CB 1.174 39.662 38.460 0.047 0.000 1.297 63 Y HN 0.472 nan 8.280 nan 0.000 0.463 64 L N 3.396 124.912 121.223 0.487 0.000 2.445 64 L HA 0.518 4.854 4.340 -0.006 0.000 0.262 64 L C -1.665 175.531 176.870 0.544 0.000 0.974 64 L CA -1.052 54.062 54.840 0.456 0.000 0.822 64 L CB 2.588 44.895 42.059 0.413 0.000 1.339 64 L HN 0.739 nan 8.230 nan 0.000 0.409 65 L N 2.302 123.827 121.223 0.503 0.000 2.287 65 L HA 0.524 4.860 4.340 -0.006 0.000 0.287 65 L C -1.418 175.685 176.870 0.388 0.000 1.022 65 L CA 0.064 55.215 54.840 0.517 0.000 0.814 65 L CB 0.822 43.131 42.059 0.418 0.000 1.217 65 L HN 0.276 nan 8.230 nan 0.000 0.420 66 Y N 5.724 126.193 120.300 0.281 0.000 2.331 66 Y HA 0.587 5.133 4.550 -0.007 0.000 0.338 66 Y C -0.582 175.399 175.900 0.136 0.000 0.992 66 Y CA -0.152 58.036 58.100 0.146 0.000 1.121 66 Y CB 1.238 39.720 38.460 0.037 0.000 1.184 66 Y HN 0.600 nan 8.280 nan 0.000 0.469 67 Y N -0.552 119.818 120.300 0.118 0.000 2.588 67 Y HA 0.840 5.386 4.550 -0.006 0.000 0.343 67 Y C -0.882 175.063 175.900 0.075 0.000 1.065 67 Y CA -1.373 56.758 58.100 0.050 0.000 1.038 67 Y CB 1.937 40.429 38.460 0.054 0.000 1.297 67 Y HN 0.460 nan 8.280 nan 0.000 0.467 68 T N 0.883 115.544 114.554 0.177 0.000 3.012 68 T HA 0.220 4.567 4.350 -0.006 0.000 0.330 68 T C -1.628 173.019 174.700 -0.088 0.000 1.321 68 T CA -0.712 61.422 62.100 0.055 0.000 1.067 68 T CB 1.523 70.348 68.868 -0.071 0.000 1.235 68 T HN 0.911 nan 8.240 nan 0.000 0.479 69 E N 2.798 122.812 120.200 -0.309 0.000 2.414 69 E HA 0.465 4.811 4.350 -0.006 0.000 0.263 69 E C -0.813 175.692 176.600 -0.158 0.000 1.000 69 E CA -0.174 55.832 56.400 -0.657 0.000 0.914 69 E CB 0.308 29.660 29.700 -0.580 0.000 0.948 69 E HN 0.428 nan 8.360 nan 0.000 0.444 70 F N 0.288 119.973 119.950 -0.442 0.000 2.713 70 F HA 0.435 4.958 4.527 -0.007 0.000 0.311 70 F C -1.606 174.050 175.800 -0.241 0.000 1.141 70 F CA -1.290 56.526 58.000 -0.307 0.000 0.939 70 F CB 1.034 39.778 39.000 -0.426 0.000 1.325 70 F HN 0.129 nan 8.300 nan 0.000 0.453 71 T N 3.380 117.692 114.554 -0.405 0.000 2.788 71 T HA 0.538 4.884 4.350 -0.006 0.000 0.296 71 T C -2.842 171.561 174.700 -0.495 0.000 1.009 71 T CA -1.207 60.607 62.100 -0.476 0.000 0.949 71 T CB 1.147 69.902 68.868 -0.189 0.000 0.946 71 T HN 0.356 nan 8.240 nan 0.000 0.453 72 P HA 0.284 nan 4.420 nan 0.000 0.269 72 P C -0.126 177.192 177.300 0.030 0.000 1.209 72 P CA -0.223 62.745 63.100 -0.220 0.000 0.776 72 P CB 0.463 32.118 31.700 -0.074 0.000 0.876 73 T N -2.583 112.088 114.554 0.195 0.000 2.896 73 T HA 0.315 4.662 4.350 -0.006 0.000 0.297 73 T C 1.024 175.827 174.700 0.172 0.000 1.108 73 T CA -0.744 61.440 62.100 0.140 0.000 1.004 73 T CB 1.565 70.500 68.868 0.111 0.000 1.159 73 T HN 0.446 nan 8.240 nan 0.000 0.499 74 E N 1.119 121.384 120.200 0.108 0.000 2.153 74 E HA -0.138 4.208 4.350 -0.006 0.000 0.194 74 E C 1.575 178.228 176.600 0.089 0.000 0.988 74 E CA 0.896 57.350 56.400 0.090 0.000 0.811 74 E CB -0.114 29.617 29.700 0.053 0.000 0.746 74 E HN 0.649 nan 8.360 nan 0.000 0.466 75 K N 0.450 120.899 120.400 0.082 0.000 2.166 75 K HA 0.030 4.346 4.320 -0.006 0.000 0.201 75 K C -0.021 176.616 176.600 0.062 0.000 1.052 75 K CA 0.338 56.661 56.287 0.059 0.000 0.969 75 K CB 0.212 32.736 32.500 0.039 0.000 0.761 75 K HN 0.115 nan 8.250 nan 0.000 0.459 76 D N 2.698 123.155 120.400 0.094 0.000 2.401 76 D HA 0.034 4.670 4.640 -0.006 0.000 0.254 76 D C -0.456 175.869 176.300 0.042 0.000 1.192 76 D CA 0.590 54.609 54.000 0.031 0.000 0.885 76 D CB 0.875 41.722 40.800 0.079 0.000 1.147 76 D HN 0.070 nan 8.370 nan 0.000 0.478 77 E N 1.384 121.522 120.200 -0.104 0.000 2.266 77 E HA 0.316 4.662 4.350 -0.006 0.000 0.277 77 E C -0.770 175.667 176.600 -0.273 0.000 1.018 77 E CA -0.475 55.911 56.400 -0.024 0.000 0.840 77 E CB 0.998 30.701 29.700 0.006 0.000 1.082 77 E HN 0.329 nan 8.360 nan 0.000 0.395 78 Y N 0.621 121.080 120.300 0.265 0.000 2.485 78 Y HA 0.707 5.253 4.550 -0.006 0.000 0.345 78 Y C 0.044 176.041 175.900 0.162 0.000 0.998 78 Y CA -0.825 57.374 58.100 0.165 0.000 1.059 78 Y CB 2.149 40.646 38.460 0.062 0.000 1.234 78 Y HN 0.557 nan 8.280 nan 0.000 0.461 79 A N 0.770 123.709 122.820 0.199 0.000 2.594 79 A HA 0.717 5.034 4.320 -0.006 0.000 0.291 79 A C -1.800 175.823 177.584 0.065 0.000 1.105 79 A CA -0.746 51.370 52.037 0.132 0.000 0.694 79 A CB 1.262 20.308 19.000 0.077 0.000 1.291 79 A HN 0.842 nan 8.150 nan 0.000 0.410 80 c N 0.910 119.536 118.600 0.043 0.000 2.408 80 c HA 0.815 5.381 4.570 -0.006 0.000 0.321 80 c C -0.045 174.024 174.090 -0.035 0.000 1.245 80 c CA -0.520 55.801 56.329 -0.012 0.000 1.523 80 c CB 0.448 42.953 42.510 -0.008 0.000 2.178 80 c HN 0.898 nan 8.230 nan 0.000 0.488 81 R N 4.775 125.230 120.500 -0.076 0.000 2.338 81 R HA 0.779 5.115 4.340 -0.006 0.000 0.317 81 R C -1.645 174.569 176.300 -0.143 0.000 0.968 81 R CA -0.293 55.755 56.100 -0.087 0.000 0.849 81 R CB 1.317 31.573 30.300 -0.074 0.000 1.128 81 R HN 0.669 nan 8.270 nan 0.000 0.448 82 V N 4.162 123.999 119.914 -0.128 0.000 2.656 82 V HA 0.432 4.548 4.120 -0.006 0.000 0.307 82 V C -0.573 175.451 176.094 -0.117 0.000 1.051 82 V CA -0.916 61.282 62.300 -0.169 0.000 0.893 82 V CB 1.965 33.678 31.823 -0.183 0.000 0.999 82 V HN 0.876 nan 8.190 nan 0.000 0.426 83 N N 1.707 120.336 118.700 -0.119 0.000 2.249 83 N HA 0.557 5.293 4.740 -0.006 0.000 0.296 83 N C -1.695 173.808 175.510 -0.011 0.000 1.051 83 N CA -0.549 52.465 53.050 -0.060 0.000 0.815 83 N CB 1.610 40.058 38.487 -0.065 0.000 1.487 83 N HN 0.917 nan 8.380 nan 0.000 0.475 84 H N 1.999 121.004 119.070 -0.108 0.000 3.064 84 H HA 0.103 4.656 4.556 -0.006 0.000 0.352 84 H C 0.822 176.125 175.328 -0.042 0.000 1.260 84 H CA -0.600 55.392 56.048 -0.093 0.000 1.160 84 H CB 1.636 31.329 29.762 -0.116 0.000 1.879 84 H HN 0.318 nan 8.280 nan 0.000 0.544 85 V N 1.612 121.251 119.914 -0.459 0.000 2.370 85 V HA -0.294 3.822 4.120 -0.006 0.000 0.252 85 V C 2.321 178.371 176.094 -0.073 0.000 1.068 85 V CA 2.602 64.755 62.300 -0.245 0.000 1.061 85 V CB -1.686 29.982 31.823 -0.259 0.000 0.656 85 V HN 0.873 nan 8.190 nan 0.000 0.455 86 T N -2.011 112.575 114.554 0.052 0.000 3.072 86 T HA 0.161 4.508 4.350 -0.006 0.000 0.266 86 T C 0.577 175.342 174.700 0.108 0.000 1.127 86 T CA 0.344 62.535 62.100 0.151 0.000 1.107 86 T CB -0.560 68.485 68.868 0.295 0.000 0.910 86 T HN 0.386 nan 8.240 nan 0.000 0.513 87 L N 2.403 123.682 121.223 0.094 0.000 2.312 87 L HA 0.386 4.722 4.340 -0.006 0.000 0.281 87 L C 1.750 178.634 176.870 0.023 0.000 1.070 87 L CA -0.571 54.300 54.840 0.052 0.000 0.805 87 L CB 1.523 43.608 42.059 0.044 0.000 1.174 87 L HN 0.212 nan 8.230 nan 0.000 0.434 88 S N 1.715 117.425 115.700 0.017 0.000 2.414 88 S HA -0.039 4.428 4.470 -0.006 0.000 0.227 88 S C 0.432 175.032 174.600 0.001 0.000 1.022 88 S CA 0.083 58.288 58.200 0.008 0.000 0.958 88 S CB 0.012 63.217 63.200 0.010 0.000 0.797 88 S HN 0.749 nan 8.310 nan 0.000 0.493 89 Q N -0.035 119.766 119.800 0.001 0.000 2.456 89 Q HA 0.662 4.998 4.340 -0.006 0.000 0.284 89 Q C -3.386 172.609 176.000 -0.009 0.000 1.061 89 Q CA -2.640 53.159 55.803 -0.006 0.000 0.799 89 Q CB 0.738 29.473 28.738 -0.005 0.000 1.445 89 Q HN -0.059 nan 8.270 nan 0.000 0.411 90 P HA -0.019 nan 4.420 nan 0.000 0.266 90 P C -1.208 176.078 177.300 -0.022 0.000 1.186 90 P CA 0.053 63.136 63.100 -0.027 0.000 0.767 90 P CB 0.387 32.066 31.700 -0.033 0.000 0.820 91 K N 2.925 123.307 120.400 -0.030 0.000 2.235 91 K HA 0.496 4.812 4.320 -0.006 0.000 0.266 91 K C -0.899 175.687 176.600 -0.023 0.000 0.980 91 K CA -0.287 55.987 56.287 -0.021 0.000 0.849 91 K CB 0.275 32.762 32.500 -0.022 0.000 1.098 91 K HN 0.318 nan 8.250 nan 0.000 0.445 92 I N 4.786 125.352 120.570 -0.007 0.000 2.362 92 I HA 0.291 4.457 4.170 -0.006 0.000 0.289 92 I C -0.907 175.223 176.117 0.022 0.000 0.994 92 I CA -1.182 60.119 61.300 0.002 0.000 1.158 92 I CB 1.856 39.858 38.000 0.003 0.000 1.315 92 I HN 0.230 nan 8.210 nan 0.000 0.451 93 V N 6.796 126.732 119.914 0.036 0.000 2.357 93 V HA 0.304 4.420 4.120 -0.006 0.000 0.284 93 V C 0.146 176.301 176.094 0.102 0.000 1.018 93 V CA -0.911 61.429 62.300 0.066 0.000 0.841 93 V CB 1.417 33.286 31.823 0.076 0.000 0.991 93 V HN 0.630 nan 8.190 nan 0.000 0.437 94 K N 3.391 123.856 120.400 0.109 0.000 2.270 94 K HA 0.170 4.486 4.320 -0.006 0.000 0.276 94 K C -0.449 176.291 176.600 0.233 0.000 1.023 94 K CA -0.481 55.897 56.287 0.151 0.000 0.955 94 K CB 1.025 33.589 32.500 0.105 0.000 0.975 94 K HN 0.660 nan 8.250 nan 0.000 0.471 95 W N 4.297 125.656 121.300 0.099 0.000 2.381 95 W HA -0.030 4.626 4.660 -0.008 0.000 0.321 95 W C -0.346 176.247 176.519 0.123 0.000 1.407 95 W CA 0.143 57.561 57.345 0.122 0.000 1.274 95 W CB 0.183 29.738 29.460 0.159 0.000 1.310 95 W HN 0.425 nan 8.180 nan 0.000 0.551 96 D N 5.680 125.918 120.400 -0.270 0.000 2.440 96 D HA 0.144 4.780 4.640 -0.006 0.000 0.239 96 D C 1.319 177.225 176.300 -0.657 0.000 1.084 96 D CA -0.439 53.333 54.000 -0.380 0.000 0.843 96 D CB 0.892 41.619 40.800 -0.122 0.000 1.097 96 D HN 0.617 nan 8.370 nan 0.000 0.531 97 R N 2.476 122.419 120.500 -0.929 0.000 2.204 97 R HA -0.177 4.159 4.340 -0.006 0.000 0.253 97 R C 0.302 176.472 176.300 -0.218 0.000 1.172 97 R CA 1.942 57.637 56.100 -0.674 0.000 0.994 97 R CB 0.338 30.330 30.300 -0.513 0.000 0.874 97 R HN 0.473 nan 8.270 nan 0.000 0.462 98 D N -1.405 118.895 120.400 -0.166 0.000 2.380 98 D HA 0.107 4.743 4.640 -0.006 0.000 0.212 98 D C 0.641 176.926 176.300 -0.026 0.000 1.021 98 D CA 0.560 54.522 54.000 -0.063 0.000 0.884 98 D CB 0.362 41.128 40.800 -0.057 0.000 1.001 98 D HN 0.131 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.579 119.600 -0.034 0.000 2.572 99 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 99 M CA 0.000 55.310 55.300 0.017 0.000 0.988 99 M CB 0.000 32.632 32.600 0.054 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411