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 2gk2_1_B DATA FIRST_RESID -3 DATA SEQUENCE SGGAQLTTES MPFNVAEGKE VLLLVHNLPQ QLFGYSWYKG ERVDGNRQIV DATA SEQUENCE GYAIGTQQAT PGPANSGRET IYPNASLLIQ NVTQNDTGFY TLQVIKSDLV DATA SEQUENCE NEEATGQFHV Y 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.625 174.600 0.041 0.000 1.055 -3 S CA 0.000 58.230 58.200 0.050 0.000 1.107 -3 S CB 0.000 63.234 63.200 0.058 0.000 0.593 -2 G N 2.225 111.047 108.800 0.036 0.000 2.904 -2 G HA2 0.276 4.238 3.960 0.003 0.000 0.316 -2 G HA3 0.276 4.238 3.960 0.003 0.000 0.316 -2 G C 0.705 175.621 174.900 0.028 0.000 0.294 -2 G CA 0.342 45.460 45.100 0.030 0.000 1.212 -2 G HN 1.344 nan 8.290 nan 0.000 0.207 -1 G N 1.036 109.851 108.800 0.026 0.000 4.855 -1 G HA2 0.701 4.663 3.960 0.003 0.000 0.275 -1 G HA3 0.701 4.663 3.960 0.003 0.000 0.275 -1 G C 0.161 175.078 174.900 0.029 0.000 1.282 -1 G CA 0.518 45.634 45.100 0.027 0.000 0.930 -1 G HN 1.030 nan 8.290 nan 0.000 0.575 0 A N 0.111 122.952 122.820 0.034 0.000 2.294 0 A HA 0.819 5.141 4.320 0.003 0.000 0.330 0 A C -0.022 177.590 177.584 0.046 0.000 1.133 0 A CA -0.652 51.408 52.037 0.038 0.000 0.836 0 A CB 1.313 20.337 19.000 0.041 0.000 1.190 0 A HN 0.374 nan 8.150 nan 0.000 0.492 1 Q N 0.084 119.914 119.800 0.050 0.000 2.286 1 Q HA 0.435 4.777 4.340 0.003 0.000 0.257 1 Q C -0.577 175.467 176.000 0.072 0.000 0.941 1 Q CA -0.295 55.541 55.803 0.055 0.000 0.912 1 Q CB 0.885 29.655 28.738 0.053 0.000 1.192 1 Q HN 0.670 nan 8.270 nan 0.000 0.410 2 L N 4.328 125.589 121.223 0.064 0.000 2.534 2 L HA 0.241 4.583 4.340 0.003 0.000 0.271 2 L C -0.628 176.290 176.870 0.081 0.000 1.178 2 L CA 1.012 55.891 54.840 0.065 0.000 0.907 2 L CB 0.136 42.218 42.059 0.039 0.000 1.164 2 L HN 0.827 nan 8.230 nan 0.000 0.482 3 T N 0.647 115.270 114.554 0.115 0.000 2.903 3 T HA 0.750 5.102 4.350 0.003 0.000 0.299 3 T C -0.235 174.539 174.700 0.124 0.000 1.093 3 T CA -0.281 61.914 62.100 0.159 0.000 1.002 3 T CB 1.670 70.680 68.868 0.235 0.000 1.127 3 T HN 0.723 nan 8.240 nan 0.000 0.488 4 T N -1.098 113.556 114.554 0.166 0.000 2.863 4 T HA 0.701 5.053 4.350 0.003 0.000 0.285 4 T C -0.927 173.916 174.700 0.239 0.000 1.009 4 T CA -0.721 61.481 62.100 0.170 0.000 0.989 4 T CB 1.961 71.058 68.868 0.381 0.000 1.004 4 T HN 0.904 nan 8.240 nan 0.000 0.455 5 E N 1.946 122.271 120.200 0.207 0.000 2.234 5 E HA 0.505 4.857 4.350 0.003 0.000 0.266 5 E C -0.663 176.050 176.600 0.188 0.000 0.877 5 E CA -0.823 55.746 56.400 0.283 0.000 0.758 5 E CB 1.701 31.687 29.700 0.476 0.000 1.170 5 E HN 0.861 nan 8.360 nan 0.000 0.415 6 S N 3.457 119.281 115.700 0.207 0.000 2.537 6 S HA 0.572 5.044 4.470 0.003 0.000 0.275 6 S C -0.143 174.508 174.600 0.085 0.000 1.272 6 S CA -0.738 57.528 58.200 0.110 0.000 1.050 6 S CB 1.096 64.398 63.200 0.171 0.000 0.961 6 S HN 0.522 nan 8.310 nan 0.000 0.496 7 M N 3.924 123.504 119.600 -0.033 0.000 2.031 7 M HA 0.427 4.909 4.480 0.003 0.000 0.273 7 M C -2.689 173.550 176.300 -0.101 0.000 0.904 7 M CA -1.800 53.487 55.300 -0.022 0.000 0.963 7 M CB 2.298 34.890 32.600 -0.013 0.000 1.707 7 M HN 0.496 nan 8.290 nan 0.000 0.427 8 P HA 0.192 nan 4.420 nan 0.000 0.276 8 P C 0.364 177.713 177.300 0.081 0.000 1.261 8 P CA -0.384 62.736 63.100 0.033 0.000 0.800 8 P CB 0.769 32.505 31.700 0.058 0.000 1.066 9 F N 0.605 120.599 119.950 0.073 0.000 2.113 9 F HA -0.001 4.528 4.527 0.003 0.000 0.297 9 F C 0.820 176.748 175.800 0.214 0.000 1.103 9 F CA 1.107 59.190 58.000 0.138 0.000 1.248 9 F CB 0.020 39.088 39.000 0.113 0.000 0.999 9 F HN 0.157 nan 8.300 nan 0.000 0.475 10 N N 1.612 120.542 118.700 0.384 0.000 2.420 10 N HA 0.256 4.998 4.740 0.003 0.000 0.249 10 N C -1.284 174.439 175.510 0.354 0.000 1.033 10 N CA 0.006 53.321 53.050 0.442 0.000 0.944 10 N CB 1.707 40.489 38.487 0.492 0.000 1.113 10 N HN -0.121 nan 8.380 nan 0.000 0.502 11 V N 0.939 120.918 119.914 0.108 0.000 2.495 11 V HA 0.542 4.664 4.120 0.003 0.000 0.298 11 V C 0.532 176.215 176.094 -0.684 0.000 1.031 11 V CA -1.305 60.875 62.300 -0.200 0.000 0.871 11 V CB 1.423 33.066 31.823 -0.301 0.000 0.988 11 V HN 0.622 nan 8.190 nan 0.000 0.432 12 A N 2.856 125.147 122.820 -0.881 0.000 2.462 12 A HA 0.353 4.675 4.320 0.003 0.000 0.243 12 A C 0.375 177.636 177.584 -0.538 0.000 1.076 12 A CA -0.131 51.251 52.037 -1.091 0.000 0.773 12 A CB 0.058 18.719 19.000 -0.565 0.000 1.010 12 A HN 0.972 nan 8.150 nan 0.000 0.493 13 E N 0.764 120.710 120.200 -0.423 0.000 2.452 13 E HA 0.300 4.652 4.350 0.003 0.000 0.261 13 E C 1.288 177.782 176.600 -0.176 0.000 0.987 13 E CA 1.174 57.435 56.400 -0.231 0.000 0.926 13 E CB 0.038 29.646 29.700 -0.153 0.000 0.934 13 E HN 1.455 nan 8.360 nan 0.000 0.452 14 G N 3.017 111.732 108.800 -0.142 0.000 2.179 14 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 14 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 14 G C 0.319 175.141 174.900 -0.129 0.000 0.977 14 G CA 0.669 45.701 45.100 -0.113 0.000 0.641 14 G HN 0.521 nan 8.290 nan 0.000 0.533 15 K N 0.855 121.152 120.400 -0.172 0.000 2.583 15 K HA 0.727 5.049 4.320 0.003 0.000 0.263 15 K C 0.596 177.071 176.600 -0.209 0.000 1.038 15 K CA -0.244 55.937 56.287 -0.177 0.000 1.031 15 K CB 0.501 32.883 32.500 -0.196 0.000 1.399 15 K HN 0.513 nan 8.250 nan 0.000 0.531 16 E N -0.681 119.387 120.200 -0.220 0.000 2.312 16 E HA 0.568 4.920 4.350 0.003 0.000 0.267 16 E C -1.422 174.971 176.600 -0.345 0.000 0.894 16 E CA -1.162 55.077 56.400 -0.268 0.000 0.773 16 E CB 2.128 31.708 29.700 -0.200 0.000 1.241 16 E HN 0.147 nan 8.360 nan 0.000 0.432 17 V N 2.496 122.123 119.914 -0.478 0.000 2.709 17 V HA 0.457 4.579 4.120 0.003 0.000 0.308 17 V C -1.667 174.146 176.094 -0.468 0.000 1.062 17 V CA -0.905 61.051 62.300 -0.574 0.000 0.901 17 V CB 1.767 32.915 31.823 -1.125 0.000 1.003 17 V HN 0.682 nan 8.190 nan 0.000 0.425 18 L N 6.979 128.003 121.223 -0.332 0.000 2.287 18 L HA 0.616 4.958 4.340 0.003 0.000 0.287 18 L C -0.926 175.795 176.870 -0.247 0.000 1.022 18 L CA -0.238 54.441 54.840 -0.268 0.000 0.814 18 L CB 1.404 43.356 42.059 -0.179 0.000 1.217 18 L HN 0.611 nan 8.230 nan 0.000 0.420 19 L N 6.443 127.469 121.223 -0.328 0.000 2.312 19 L HA 0.290 4.632 4.340 0.003 0.000 0.287 19 L C -0.272 176.538 176.870 -0.100 0.000 1.091 19 L CA 0.067 54.759 54.840 -0.246 0.000 0.846 19 L CB 0.314 42.010 42.059 -0.604 0.000 1.219 19 L HN 0.431 nan 8.230 nan 0.000 0.439 20 L N 3.959 125.145 121.223 -0.063 0.000 2.395 20 L HA 0.417 4.758 4.340 0.003 0.000 0.269 20 L C 0.115 176.796 176.870 -0.315 0.000 1.133 20 L CA -0.135 54.615 54.840 -0.149 0.000 0.812 20 L CB 1.635 43.642 42.059 -0.086 0.000 1.125 20 L HN 0.148 nan 8.230 nan 0.000 0.452 21 V N 2.877 122.569 119.914 -0.369 0.000 2.487 21 V HA 0.390 4.512 4.120 0.003 0.000 0.298 21 V C -0.634 175.214 176.094 -0.410 0.000 1.028 21 V CA -0.780 61.317 62.300 -0.338 0.000 0.860 21 V CB 1.609 33.343 31.823 -0.149 0.000 0.991 21 V HN 0.762 nan 8.190 nan 0.000 0.427 22 H N 3.950 123.048 119.070 0.047 0.000 2.529 22 H HA 0.521 5.079 4.556 0.003 0.000 0.348 22 H C 0.280 175.630 175.328 0.036 0.000 1.152 22 H CA -0.825 55.246 56.048 0.038 0.000 1.202 22 H CB 0.957 30.745 29.762 0.043 0.000 1.562 22 H HN 0.663 nan 8.280 nan 0.000 0.515 23 N N 1.178 119.971 118.700 0.155 0.000 2.740 23 N HA -0.198 4.544 4.740 0.003 0.000 0.248 23 N C -0.833 174.723 175.510 0.076 0.000 1.062 23 N CA 0.246 53.356 53.050 0.101 0.000 0.704 23 N CB -1.062 37.482 38.487 0.095 0.000 0.968 23 N HN 0.572 nan 8.380 nan 0.000 0.547 24 L N 1.168 122.432 121.223 0.067 0.000 2.540 24 L HA 0.060 4.402 4.340 0.003 0.000 0.276 24 L C -0.941 175.981 176.870 0.086 0.000 1.212 24 L CA -0.640 54.245 54.840 0.074 0.000 0.893 24 L CB 0.117 42.227 42.059 0.086 0.000 1.138 24 L HN 0.055 nan 8.230 nan 0.000 0.491 25 P HA 0.058 nan 4.420 nan 0.000 0.000 25 P C -0.281 177.072 177.300 0.087 0.000 0.000 25 P CA -0.491 62.657 63.100 0.079 0.000 0.000 25 P CB 0.526 32.270 31.700 0.073 0.000 0.000 26 Q N 0.269 120.112 119.800 0.071 0.000 1.961 26 Q HA -0.111 4.231 4.340 0.003 0.000 0.197 26 Q C 1.009 177.052 176.000 0.071 0.000 0.977 26 Q CA 0.787 56.630 55.803 0.067 0.000 0.830 26 Q CB -0.793 27.976 28.738 0.051 0.000 0.896 26 Q HN 0.501 nan 8.270 nan 0.000 0.437 27 Q N 1.702 121.540 119.800 0.064 0.000 3.159 27 Q HA 0.260 4.602 4.340 0.003 0.000 0.280 27 Q C -0.619 175.429 176.000 0.081 0.000 1.403 27 Q CA -0.033 55.807 55.803 0.062 0.000 0.957 27 Q CB -0.146 28.620 28.738 0.046 0.000 1.729 27 Q HN 0.314 nan 8.270 nan 0.000 0.551 28 L N 1.891 123.166 121.223 0.086 0.000 2.326 28 L HA 0.276 4.618 4.340 0.003 0.000 0.278 28 L C 0.366 177.288 176.870 0.087 0.000 1.092 28 L CA -0.272 54.619 54.840 0.085 0.000 0.810 28 L CB 0.667 42.779 42.059 0.088 0.000 1.153 28 L HN 0.536 nan 8.230 nan 0.000 0.439 29 F N 1.325 121.220 119.950 -0.091 0.000 2.537 29 F HA 0.438 4.966 4.527 0.003 0.000 0.277 29 F C 0.879 176.545 175.800 -0.223 0.000 1.013 29 F CA 0.475 58.400 58.000 -0.125 0.000 1.332 29 F CB 1.072 40.024 39.000 -0.079 0.000 1.108 29 F HN 0.441 nan 8.300 nan 0.000 0.679 30 G N -1.132 107.435 108.800 -0.389 0.000 2.600 30 G HA2 0.431 4.393 3.960 0.003 0.000 0.293 30 G HA3 0.431 4.393 3.960 0.003 0.000 0.293 30 G C -2.320 172.371 174.900 -0.348 0.000 1.408 30 G CA -0.713 44.034 45.100 -0.588 0.000 0.782 30 G HN 0.078 nan 8.290 nan 0.000 0.482 31 Y N -0.595 119.747 120.300 0.070 0.000 2.512 31 Y HA 0.727 5.279 4.550 0.003 0.000 0.348 31 Y C 0.214 176.120 175.900 0.010 0.000 0.990 31 Y CA -1.001 57.119 58.100 0.033 0.000 1.033 31 Y CB 2.921 41.411 38.460 0.051 0.000 1.259 31 Y HN 0.487 nan 8.280 nan 0.000 0.461 32 S N 0.899 116.645 115.700 0.078 0.000 2.536 32 S HA 0.436 4.908 4.470 0.003 0.000 0.287 32 S C -1.763 172.669 174.600 -0.279 0.000 1.101 32 S CA -0.887 57.265 58.200 -0.080 0.000 0.950 32 S CB 1.133 64.287 63.200 -0.076 0.000 1.056 32 S HN 0.592 nan 8.310 nan 0.000 0.481 33 W N 1.687 122.833 121.300 -0.257 0.000 2.666 33 W HA 0.663 5.325 4.660 0.002 0.000 0.334 33 W C -1.184 175.105 176.519 -0.383 0.000 1.051 33 W CA -0.458 56.809 57.345 -0.130 0.000 1.224 33 W CB 1.140 30.594 29.460 -0.010 0.000 1.405 33 W HN 0.587 nan 8.180 nan 0.000 0.513 34 Y N 2.062 122.626 120.300 0.439 0.000 2.477 34 Y HA 0.313 4.866 4.550 0.004 0.000 0.347 34 Y C 0.292 176.330 175.900 0.230 0.000 0.981 34 Y CA -1.508 56.746 58.100 0.256 0.000 1.033 34 Y CB 1.590 40.132 38.460 0.137 0.000 1.245 34 Y HN 0.045 nan 8.280 nan 0.000 0.455 35 K N 1.972 122.490 120.400 0.197 0.000 2.298 35 K HA 0.500 4.822 4.320 0.003 0.000 0.280 35 K C 0.336 176.888 176.600 -0.079 0.000 1.032 35 K CA 0.901 57.089 56.287 -0.165 0.000 0.958 35 K CB 0.442 32.858 32.500 -0.141 0.000 0.978 35 K HN 1.002 nan 8.250 nan 0.000 0.472 36 G N 3.044 111.731 108.800 -0.187 0.000 2.610 36 G HA2 -0.187 3.775 3.960 0.003 0.000 0.304 36 G HA3 -0.187 3.775 3.960 0.003 0.000 0.304 36 G C -0.016 174.927 174.900 0.072 0.000 1.309 36 G CA -0.320 44.762 45.100 -0.030 0.000 0.906 36 G HN 0.668 nan 8.290 nan 0.000 0.521 37 E N -0.054 120.147 120.200 0.002 0.000 2.479 37 E HA 0.248 4.600 4.350 0.003 0.000 0.193 37 E C 0.931 177.508 176.600 -0.039 0.000 1.049 37 E CA 0.294 56.675 56.400 -0.032 0.000 0.870 37 E CB 0.405 29.966 29.700 -0.232 0.000 0.944 37 E HN 0.319 nan 8.360 nan 0.000 0.492 38 R N 0.067 120.533 120.500 -0.056 0.000 2.744 38 R HA 0.315 4.657 4.340 0.003 0.000 0.279 38 R C -1.129 175.006 176.300 -0.275 0.000 0.977 38 R CA -0.752 55.270 56.100 -0.130 0.000 0.906 38 R CB 1.826 32.053 30.300 -0.122 0.000 1.197 38 R HN -0.145 nan 8.270 nan 0.000 0.463 39 V N 2.983 122.641 119.914 -0.427 0.000 2.450 39 V HA 0.142 4.264 4.120 0.003 0.000 0.281 39 V C -0.434 175.252 176.094 -0.679 0.000 1.019 39 V CA 0.638 62.361 62.300 -0.962 0.000 1.062 39 V CB 0.535 31.997 31.823 -0.602 0.000 0.979 39 V HN 0.620 nan 8.190 nan 0.000 0.477 40 D N 3.822 123.771 120.400 -0.753 0.000 2.613 40 D HA 0.323 4.965 4.640 0.003 0.000 0.230 40 D C 0.988 177.352 176.300 0.107 0.000 1.365 40 D CA 0.081 53.971 54.000 -0.183 0.000 0.976 40 D CB 1.702 42.456 40.800 -0.076 0.000 1.415 40 D HN 0.425 nan 8.370 nan 0.000 0.589 41 G N 3.217 112.101 108.800 0.141 0.000 2.475 41 G HA2 -0.311 3.651 3.960 0.003 0.000 0.220 41 G HA3 -0.311 3.651 3.960 0.003 0.000 0.220 41 G C 1.148 176.157 174.900 0.182 0.000 1.125 41 G CA 0.687 45.929 45.100 0.236 0.000 0.755 41 G HN 0.598 nan 8.290 nan 0.000 0.565 42 N N -0.205 118.568 118.700 0.122 0.000 2.381 42 N HA 0.009 4.751 4.740 0.003 0.000 0.182 42 N C 1.601 177.174 175.510 0.105 0.000 1.025 42 N CA 0.415 53.519 53.050 0.089 0.000 0.888 42 N CB 0.031 38.550 38.487 0.053 0.000 0.965 42 N HN 0.241 nan 8.380 nan 0.000 0.438 43 R N 0.264 120.864 120.500 0.166 0.000 2.629 43 R HA 0.146 4.488 4.340 0.003 0.000 0.386 43 R C -0.452 176.002 176.300 0.257 0.000 1.071 43 R CA -0.180 56.021 56.100 0.169 0.000 1.104 43 R CB 0.512 30.892 30.300 0.134 0.000 1.370 43 R HN 0.226 nan 8.270 nan 0.000 0.574 44 Q N 1.247 121.190 119.800 0.238 0.000 2.304 44 Q HA 0.150 4.492 4.340 0.003 0.000 0.260 44 Q C 0.751 176.748 176.000 -0.005 0.000 0.965 44 Q CA 0.009 55.813 55.803 0.002 0.000 0.898 44 Q CB 0.904 29.608 28.738 -0.057 0.000 1.196 44 Q HN 0.258 nan 8.270 nan 0.000 0.402 45 I N 3.070 123.627 120.570 -0.022 0.000 2.339 45 I HA 0.007 4.179 4.170 0.003 0.000 0.245 45 I C 0.370 176.497 176.117 0.016 0.000 1.096 45 I CA 0.504 61.834 61.300 0.050 0.000 1.408 45 I CB 0.553 38.635 38.000 0.136 0.000 1.092 45 I HN 0.370 nan 8.210 nan 0.000 0.423 46 V N -0.189 119.721 119.914 -0.007 0.000 3.000 46 V HA 0.672 4.794 4.120 0.003 0.000 0.300 46 V C -0.967 175.135 176.094 0.013 0.000 1.251 46 V CA -0.588 61.728 62.300 0.027 0.000 0.972 46 V CB 1.838 33.703 31.823 0.071 0.000 1.065 46 V HN 0.143 nan 8.190 nan 0.000 0.431 47 G N 3.569 112.390 108.800 0.036 0.000 2.372 47 G HA2 0.595 4.557 3.960 0.003 0.000 0.323 47 G HA3 0.595 4.557 3.960 0.003 0.000 0.323 47 G C -1.917 173.045 174.900 0.104 0.000 1.152 47 G CA -0.437 44.691 45.100 0.047 0.000 0.906 47 G HN 0.934 nan 8.290 nan 0.000 0.460 48 Y N 2.518 122.789 120.300 -0.049 0.000 2.338 48 Y HA 0.591 5.143 4.550 0.003 0.000 0.328 48 Y C 0.089 175.818 175.900 -0.285 0.000 0.965 48 Y CA -1.185 56.859 58.100 -0.092 0.000 1.208 48 Y CB 1.529 40.021 38.460 0.052 0.000 1.132 48 Y HN 0.746 nan 8.280 nan 0.000 0.469 49 A N 7.213 129.577 122.820 -0.760 0.000 2.302 49 A HA 0.330 4.652 4.320 0.003 0.000 0.295 49 A C 0.728 177.642 177.584 -1.117 0.000 1.235 49 A CA -0.305 51.182 52.037 -0.917 0.000 0.876 49 A CB -0.158 18.462 19.000 -0.633 0.000 1.133 49 A HN 1.040 nan 8.150 nan 0.000 0.533 50 I N 2.957 122.967 120.570 -0.933 0.000 2.179 50 I HA -0.191 3.981 4.170 0.003 0.000 0.242 50 I C 2.649 178.542 176.117 -0.373 0.000 1.088 50 I CA 1.863 62.809 61.300 -0.591 0.000 1.357 50 I CB -0.275 37.506 38.000 -0.364 0.000 1.051 50 I HN 0.748 nan 8.210 nan 0.000 0.409 51 G N 0.134 108.743 108.800 -0.319 0.000 2.440 51 G HA2 -0.284 3.678 3.960 0.003 0.000 0.218 51 G HA3 -0.284 3.678 3.960 0.003 0.000 0.218 51 G C 1.642 176.450 174.900 -0.153 0.000 1.154 51 G CA 1.638 46.642 45.100 -0.161 0.000 0.767 51 G HN 0.472 nan 8.290 nan 0.000 0.552 52 T N -2.602 111.816 114.554 -0.226 0.000 3.060 52 T HA 0.225 4.577 4.350 0.003 0.000 0.249 52 T C 1.153 175.737 174.700 -0.194 0.000 1.079 52 T CA 0.792 62.791 62.100 -0.169 0.000 1.013 52 T CB -0.014 68.764 68.868 -0.150 0.000 0.975 52 T HN 0.470 nan 8.240 nan 0.000 0.518 53 Q N 0.567 120.163 119.800 -0.339 0.000 2.480 53 Q HA -0.165 4.177 4.340 0.003 0.000 0.265 53 Q C -0.655 175.207 176.000 -0.230 0.000 1.072 53 Q CA 0.449 56.062 55.803 -0.318 0.000 1.018 53 Q CB -1.399 27.361 28.738 0.036 0.000 1.433 53 Q HN 0.577 nan 8.270 nan 0.000 0.513 54 Q N 0.067 119.664 119.800 -0.338 0.000 2.307 54 Q HA 0.506 4.848 4.340 0.003 0.000 0.259 54 Q C -0.115 175.816 176.000 -0.115 0.000 0.998 54 Q CA 0.343 56.047 55.803 -0.165 0.000 0.923 54 Q CB 1.294 29.943 28.738 -0.148 0.000 1.196 54 Q HN 0.370 nan 8.270 nan 0.000 0.416 55 A N 3.197 126.062 122.820 0.076 0.000 2.274 55 A HA 0.573 4.895 4.320 0.003 0.000 0.309 55 A C -0.237 177.377 177.584 0.049 0.000 1.226 55 A CA -0.323 51.806 52.037 0.153 0.000 0.853 55 A CB 0.639 19.736 19.000 0.161 0.000 1.146 55 A HN 0.560 nan 8.150 nan 0.000 0.518 56 T N 5.483 120.061 114.554 0.040 0.000 2.809 56 T HA 0.550 4.902 4.350 0.003 0.000 0.284 56 T C -2.847 171.866 174.700 0.022 0.000 0.992 56 T CA -1.057 61.054 62.100 0.018 0.000 0.957 56 T CB 1.532 70.404 68.868 0.007 0.000 0.942 56 T HN 0.537 nan 8.240 nan 0.000 0.439 57 P HA 0.248 nan 4.420 nan 0.000 0.271 57 P C 0.310 177.620 177.300 0.017 0.000 1.220 57 P CA -0.029 63.079 63.100 0.014 0.000 0.768 57 P CB 0.679 32.384 31.700 0.009 0.000 0.848 58 G N 3.563 112.373 108.800 0.016 0.000 2.537 58 G HA2 0.341 4.303 3.960 0.003 0.000 0.297 58 G HA3 0.341 4.303 3.960 0.003 0.000 0.297 58 G C -1.731 173.189 174.900 0.034 0.000 1.310 58 G CA -1.437 43.678 45.100 0.025 0.000 1.027 58 G HN 0.217 nan 8.290 nan 0.000 0.505 59 P HA -0.015 nan 4.420 nan 0.000 0.220 59 P C 1.391 178.717 177.300 0.044 0.000 1.148 59 P CA 1.612 64.738 63.100 0.043 0.000 0.803 59 P CB 0.243 31.972 31.700 0.049 0.000 0.782 60 A N -1.636 121.217 122.820 0.056 0.000 2.307 60 A HA 0.015 4.337 4.320 0.003 0.000 0.218 60 A C 1.033 178.654 177.584 0.061 0.000 1.228 60 A CA -0.170 51.904 52.037 0.062 0.000 0.857 60 A CB -1.008 18.041 19.000 0.083 0.000 0.897 60 A HN 0.114 nan 8.150 nan 0.000 0.495 61 N N 0.985 119.711 118.700 0.043 0.000 2.475 61 N HA 0.047 4.789 4.740 0.003 0.000 0.267 61 N C 0.863 176.388 175.510 0.024 0.000 1.169 61 N CA 0.871 53.940 53.050 0.031 0.000 0.947 61 N CB 0.764 39.262 38.487 0.017 0.000 1.061 61 N HN 0.297 nan 8.380 nan 0.000 0.466 62 S N 1.620 117.331 115.700 0.020 0.000 2.559 62 S HA 0.226 4.698 4.470 0.003 0.000 0.226 62 S C 1.173 175.770 174.600 -0.004 0.000 1.000 62 S CA 0.304 58.512 58.200 0.013 0.000 0.948 62 S CB 0.277 63.490 63.200 0.022 0.000 0.870 62 S HN 0.818 nan 8.310 nan 0.000 0.497 63 G N 1.993 110.786 108.800 -0.012 0.000 2.179 63 G HA2 -0.286 3.676 3.960 0.003 0.000 0.260 63 G HA3 -0.286 3.676 3.960 0.003 0.000 0.260 63 G C 0.799 175.676 174.900 -0.039 0.000 0.977 63 G CA 0.360 45.446 45.100 -0.024 0.000 0.641 63 G HN 0.557 nan 8.290 nan 0.000 0.533 64 R N -0.187 120.287 120.500 -0.044 0.000 2.437 64 R HA 0.274 4.616 4.340 0.003 0.000 0.257 64 R C -0.237 176.004 176.300 -0.099 0.000 0.927 64 R CA 0.121 56.182 56.100 -0.065 0.000 1.078 64 R CB 0.496 30.763 30.300 -0.055 0.000 1.161 64 R HN 0.415 nan 8.270 nan 0.000 0.529 65 E N 0.677 120.816 120.200 -0.102 0.000 2.175 65 E HA 0.248 4.600 4.350 0.003 0.000 0.278 65 E C -0.889 175.599 176.600 -0.186 0.000 0.969 65 E CA -0.114 56.193 56.400 -0.156 0.000 0.796 65 E CB 2.008 31.629 29.700 -0.132 0.000 1.104 65 E HN -0.177 nan 8.360 nan 0.000 0.395 66 T N 2.947 117.342 114.554 -0.265 0.000 2.812 66 T HA 0.463 4.815 4.350 0.003 0.000 0.282 66 T C -0.278 174.094 174.700 -0.548 0.000 0.990 66 T CA -0.581 61.274 62.100 -0.409 0.000 0.960 66 T CB 0.606 69.183 68.868 -0.484 0.000 0.948 66 T HN 0.379 nan 8.240 nan 0.000 0.438 67 I N 3.161 123.427 120.570 -0.507 0.000 2.488 67 I HA 0.562 4.734 4.170 0.003 0.000 0.299 67 I C -1.208 174.470 176.117 -0.731 0.000 0.984 67 I CA -0.784 60.250 61.300 -0.443 0.000 1.250 67 I CB 0.889 38.796 38.000 -0.155 0.000 1.389 67 I HN 0.578 nan 8.210 nan 0.000 0.488 68 Y N 6.284 126.413 120.300 -0.285 0.000 2.587 68 Y HA 0.418 4.969 4.550 0.002 0.000 0.337 68 Y C -1.808 173.900 175.900 -0.319 0.000 1.065 68 Y CA -1.819 56.121 58.100 -0.266 0.000 1.126 68 Y CB 0.505 38.872 38.460 -0.155 0.000 1.279 68 Y HN 0.425 nan 8.280 nan 0.000 0.489 69 P HA -0.155 nan 4.420 nan 0.000 0.221 69 P C 0.390 177.859 177.300 0.282 0.000 1.145 69 P CA 1.612 64.834 63.100 0.203 0.000 0.795 69 P CB 0.147 31.984 31.700 0.230 0.000 0.775 70 N N -1.095 117.668 118.700 0.105 0.000 2.314 70 N HA 0.199 4.941 4.740 0.003 0.000 0.200 70 N C 0.821 176.196 175.510 -0.226 0.000 1.135 70 N CA 0.238 53.297 53.050 0.014 0.000 0.835 70 N CB -0.481 38.009 38.487 0.005 0.000 0.989 70 N HN 0.049 nan 8.380 nan 0.000 0.478 71 A N -0.716 121.829 122.820 -0.459 0.000 3.907 71 A HA -0.234 4.088 4.320 0.003 0.000 0.257 71 A C 0.771 178.333 177.584 -0.036 0.000 0.945 71 A CA 0.890 52.424 52.037 -0.839 0.000 1.394 71 A CB -2.797 15.425 19.000 -1.296 0.000 1.011 71 A HN 0.977 nan 8.150 nan 0.000 0.829 72 S N -0.368 115.331 115.700 -0.003 0.000 2.568 72 S HA 0.506 4.978 4.470 0.003 0.000 0.282 72 S C -0.223 174.368 174.600 -0.015 0.000 1.338 72 S CA 0.487 58.718 58.200 0.050 0.000 1.045 72 S CB 1.413 64.602 63.200 -0.017 0.000 0.873 72 S HN 1.788 nan 8.310 nan 0.000 0.516 73 L N 3.035 124.055 121.223 -0.338 0.000 2.319 73 L HA 0.618 4.960 4.340 0.003 0.000 0.281 73 L C -0.953 175.652 176.870 -0.443 0.000 1.005 73 L CA -0.879 53.587 54.840 -0.623 0.000 0.828 73 L CB 1.486 42.605 42.059 -1.566 0.000 1.227 73 L HN 0.835 nan 8.230 nan 0.000 0.415 74 L N 6.465 127.542 121.223 -0.243 0.000 2.276 74 L HA 0.559 4.901 4.340 0.003 0.000 0.286 74 L C -0.800 175.896 176.870 -0.289 0.000 1.061 74 L CA 0.267 54.987 54.840 -0.201 0.000 0.807 74 L CB 0.878 42.953 42.059 0.027 0.000 1.177 74 L HN 0.545 nan 8.230 nan 0.000 0.429 75 I N 5.143 125.499 120.570 -0.356 0.000 2.382 75 I HA 0.339 4.511 4.170 0.003 0.000 0.285 75 I C -0.134 175.822 176.117 -0.267 0.000 1.007 75 I CA -0.381 60.733 61.300 -0.309 0.000 1.142 75 I CB 1.226 39.006 38.000 -0.367 0.000 1.289 75 I HN 0.604 nan 8.210 nan 0.000 0.453 76 Q N 3.449 123.141 119.800 -0.180 0.000 2.212 76 Q HA 0.270 4.612 4.340 0.003 0.000 0.238 76 Q C 0.326 176.249 176.000 -0.128 0.000 0.955 76 Q CA -0.826 54.888 55.803 -0.149 0.000 0.906 76 Q CB 0.806 29.480 28.738 -0.106 0.000 1.215 76 Q HN 0.580 nan 8.270 nan 0.000 0.478 77 N N -0.024 118.605 118.700 -0.118 0.000 2.669 77 N HA -0.194 4.548 4.740 0.003 0.000 0.266 77 N C -0.833 174.619 175.510 -0.097 0.000 1.024 77 N CA 0.479 53.470 53.050 -0.098 0.000 0.766 77 N CB -1.032 37.413 38.487 -0.070 0.000 0.898 77 N HN 0.431 nan 8.380 nan 0.000 0.548 78 V N -0.839 118.996 119.914 -0.131 0.000 2.763 78 V HA 0.501 4.623 4.120 0.003 0.000 0.306 78 V C 0.930 176.984 176.094 -0.067 0.000 1.059 78 V CA 0.370 62.611 62.300 -0.099 0.000 1.138 78 V CB 1.172 32.903 31.823 -0.153 0.000 0.940 78 V HN 0.376 nan 8.190 nan 0.000 0.489 79 T N 3.337 117.881 114.554 -0.016 0.000 2.940 79 T HA 0.355 4.707 4.350 0.003 0.000 0.288 79 T C 0.723 175.417 174.700 -0.010 0.000 1.045 79 T CA -0.498 61.589 62.100 -0.021 0.000 1.018 79 T CB 1.628 70.493 68.868 -0.006 0.000 1.151 79 T HN 0.663 nan 8.240 nan 0.000 0.529 80 Q N 0.953 120.737 119.800 -0.027 0.000 2.197 80 Q HA -0.130 4.212 4.340 0.003 0.000 0.207 80 Q C 1.558 177.551 176.000 -0.012 0.000 0.984 80 Q CA 1.566 57.350 55.803 -0.031 0.000 0.869 80 Q CB -0.401 28.324 28.738 -0.021 0.000 0.906 80 Q HN 0.448 nan 8.270 nan 0.000 0.426 81 N N 0.667 119.370 118.700 0.005 0.000 2.494 81 N HA -0.072 4.670 4.740 0.003 0.000 0.182 81 N C 0.646 176.171 175.510 0.025 0.000 1.076 81 N CA 0.495 53.551 53.050 0.009 0.000 0.908 81 N CB 0.040 38.535 38.487 0.013 0.000 0.967 81 N HN 0.200 nan 8.380 nan 0.000 0.449 82 D N -0.329 120.117 120.400 0.077 0.000 2.317 82 D HA -0.055 4.587 4.640 0.003 0.000 0.211 82 D C 0.750 177.032 176.300 -0.029 0.000 0.966 82 D CA 0.512 54.629 54.000 0.194 0.000 0.876 82 D CB -0.399 40.629 40.800 0.379 0.000 0.927 82 D HN 0.069 nan 8.370 nan 0.000 0.519 83 T N -0.369 114.116 114.554 -0.114 0.000 2.908 83 T HA 0.331 4.683 4.350 0.003 0.000 0.325 83 T C 0.886 175.396 174.700 -0.316 0.000 1.092 83 T CA 1.106 63.032 62.100 -0.289 0.000 1.125 83 T CB 0.284 69.073 68.868 -0.132 0.000 1.016 83 T HN 0.420 nan 8.240 nan 0.000 0.550 84 G N 2.644 111.196 108.800 -0.414 0.000 2.466 84 G HA2 -0.107 3.855 3.960 0.003 0.000 0.218 84 G HA3 -0.107 3.855 3.960 0.003 0.000 0.218 84 G C -0.778 173.863 174.900 -0.433 0.000 1.237 84 G CA -0.289 44.635 45.100 -0.294 0.000 0.954 84 G HN 0.755 nan 8.290 nan 0.000 0.580 85 F N 0.266 120.099 119.950 -0.195 0.000 2.377 85 F HA 0.794 5.323 4.527 0.003 0.000 0.328 85 F C 0.266 175.904 175.800 -0.270 0.000 1.094 85 F CA -0.122 57.830 58.000 -0.079 0.000 1.093 85 F CB 1.414 40.407 39.000 -0.012 0.000 1.214 85 F HN 0.440 nan 8.300 nan 0.000 0.518 86 Y N -0.492 119.981 120.300 0.288 0.000 2.504 86 Y HA 0.491 5.043 4.550 0.003 0.000 0.344 86 Y C -0.361 175.845 175.900 0.510 0.000 1.023 86 Y CA -1.070 57.268 58.100 0.396 0.000 1.020 86 Y CB 2.398 41.085 38.460 0.378 0.000 1.282 86 Y HN 0.381 nan 8.280 nan 0.000 0.454 87 T N 4.245 119.161 114.554 0.605 0.000 2.812 87 T HA 0.487 4.839 4.350 0.003 0.000 0.282 87 T C -1.330 173.460 174.700 0.150 0.000 0.990 87 T CA -0.537 61.768 62.100 0.342 0.000 0.960 87 T CB 0.984 69.983 68.868 0.218 0.000 0.948 87 T HN 0.448 nan 8.240 nan 0.000 0.438 88 L N 3.424 124.419 121.223 -0.380 0.000 2.307 88 L HA 0.607 4.949 4.340 0.003 0.000 0.282 88 L C -0.234 176.458 176.870 -0.296 0.000 1.051 88 L CA -0.203 54.080 54.840 -0.928 0.000 0.804 88 L CB 1.428 42.550 42.059 -1.562 0.000 1.197 88 L HN 0.629 nan 8.230 nan 0.000 0.431 89 Q N 3.685 123.408 119.800 -0.128 0.000 2.333 89 Q HA 0.601 4.943 4.340 0.003 0.000 0.267 89 Q C -1.383 174.639 176.000 0.036 0.000 1.012 89 Q CA -0.958 54.855 55.803 0.016 0.000 0.824 89 Q CB 1.986 30.827 28.738 0.172 0.000 1.290 89 Q HN 0.719 nan 8.270 nan 0.000 0.449 90 V N 2.407 122.363 119.914 0.069 0.000 2.370 90 V HA 0.536 4.657 4.120 0.003 0.000 0.279 90 V C -0.565 175.616 176.094 0.146 0.000 1.029 90 V CA -0.683 61.729 62.300 0.188 0.000 0.870 90 V CB 0.859 32.813 31.823 0.219 0.000 0.984 90 V HN 0.636 nan 8.190 nan 0.000 0.451 91 I N 6.157 126.820 120.570 0.155 0.000 2.315 91 I HA 0.437 4.609 4.170 0.003 0.000 0.291 91 I C 0.719 176.937 176.117 0.169 0.000 1.006 91 I CA 0.046 61.443 61.300 0.161 0.000 1.265 91 I CB 1.062 39.200 38.000 0.229 0.000 1.387 91 I HN 0.630 nan 8.210 nan 0.000 0.475 92 K N 3.889 124.365 120.400 0.127 0.000 2.098 92 K HA 0.337 4.659 4.320 0.003 0.000 0.257 92 K C 0.972 177.629 176.600 0.095 0.000 0.999 92 K CA -0.462 55.892 56.287 0.111 0.000 0.924 92 K CB 1.039 33.583 32.500 0.072 0.000 1.028 92 K HN 0.527 nan 8.250 nan 0.000 0.466 93 S N 1.166 116.916 115.700 0.083 0.000 2.400 93 S HA -0.178 4.294 4.470 0.003 0.000 0.232 93 S C 1.312 175.881 174.600 -0.052 0.000 1.025 93 S CA 1.291 59.484 58.200 -0.012 0.000 0.993 93 S CB -0.199 63.010 63.200 0.016 0.000 0.808 93 S HN 0.601 nan 8.310 nan 0.000 0.478 94 D N 0.912 121.306 120.400 -0.010 0.000 2.172 94 D HA -0.122 4.520 4.640 0.003 0.000 0.196 94 D C 1.078 177.363 176.300 -0.025 0.000 0.999 94 D CA 0.718 54.711 54.000 -0.012 0.000 0.856 94 D CB -0.162 40.645 40.800 0.011 0.000 0.934 94 D HN 0.152 nan 8.370 nan 0.000 0.453 95 L N -1.454 119.758 121.223 -0.020 0.000 4.884 95 L HA -0.216 4.126 4.340 0.003 0.000 0.430 95 L C -0.153 176.721 176.870 0.008 0.000 1.087 95 L CA 0.407 55.241 54.840 -0.011 0.000 1.033 95 L CB -2.256 39.780 42.059 -0.037 0.000 2.030 95 L HN -0.045 nan 8.230 nan 0.000 0.762 96 V N 2.408 122.329 119.914 0.013 0.000 2.338 96 V HA 0.256 4.378 4.120 0.003 0.000 0.255 96 V C 0.860 176.973 176.094 0.031 0.000 1.082 96 V CA -0.294 62.016 62.300 0.017 0.000 0.951 96 V CB 0.819 32.650 31.823 0.014 0.000 1.102 96 V HN 0.266 nan 8.190 nan 0.000 0.489 97 N N 4.120 122.839 118.700 0.032 0.000 2.477 97 N HA 0.574 5.316 4.740 0.003 0.000 0.284 97 N C -0.387 175.145 175.510 0.036 0.000 1.182 97 N CA -0.624 52.453 53.050 0.045 0.000 0.949 97 N CB 2.049 40.567 38.487 0.052 0.000 1.204 97 N HN 0.601 nan 8.380 nan 0.000 0.526 98 E N 0.448 120.673 120.200 0.041 0.000 2.293 98 E HA 0.417 4.769 4.350 0.003 0.000 0.270 98 E C -1.103 175.505 176.600 0.013 0.000 0.879 98 E CA -0.614 55.802 56.400 0.028 0.000 0.756 98 E CB 1.800 31.521 29.700 0.035 0.000 1.208 98 E HN 0.382 nan 8.360 nan 0.000 0.428 99 E N 0.517 120.717 120.200 0.001 0.000 2.288 99 E HA 0.729 5.081 4.350 0.003 0.000 0.268 99 E C -1.479 175.117 176.600 -0.008 0.000 0.885 99 E CA -0.843 55.546 56.400 -0.018 0.000 0.767 99 E CB 2.224 31.911 29.700 -0.021 0.000 1.220 99 E HN 0.467 nan 8.360 nan 0.000 0.427 100 A N 1.082 123.887 122.820 -0.024 0.000 2.455 100 A HA 0.705 5.027 4.320 0.003 0.000 0.300 100 A C -0.707 176.923 177.584 0.076 0.000 1.040 100 A CA -0.824 51.232 52.037 0.031 0.000 0.697 100 A CB 1.228 20.244 19.000 0.028 0.000 1.265 100 A HN 0.579 nan 8.150 nan 0.000 0.407 101 T N 0.042 114.694 114.554 0.164 0.000 2.824 101 T HA 0.767 5.119 4.350 0.003 0.000 0.280 101 T C 0.308 175.227 174.700 0.365 0.000 0.995 101 T CA 0.078 62.350 62.100 0.286 0.000 1.009 101 T CB 1.565 70.609 68.868 0.292 0.000 0.955 101 T HN 1.425 nan 8.240 nan 0.000 0.452 102 G N 1.775 110.842 108.800 0.446 0.000 2.788 102 G HA2 0.733 4.695 3.960 0.003 0.000 0.293 102 G HA3 0.733 4.695 3.960 0.003 0.000 0.293 102 G C -1.281 173.756 174.900 0.229 0.000 1.305 102 G CA -1.182 44.139 45.100 0.369 0.000 1.005 102 G HN 1.059 nan 8.290 nan 0.000 0.496 103 Q N -1.630 118.192 119.800 0.037 0.000 2.534 103 Q HA 0.734 5.076 4.340 0.003 0.000 0.290 103 Q C -1.587 174.252 176.000 -0.269 0.000 0.991 103 Q CA -1.048 54.549 55.803 -0.344 0.000 0.783 103 Q CB 2.309 30.381 28.738 -1.110 0.000 1.470 103 Q HN 0.794 nan 8.270 nan 0.000 0.406 104 F N -2.345 117.298 119.950 -0.512 0.000 2.643 104 F HA 0.606 5.135 4.527 0.003 0.000 0.314 104 F C -1.176 174.204 175.800 -0.700 0.000 1.096 104 F CA -1.104 56.368 58.000 -0.881 0.000 0.953 104 F CB 1.855 40.557 39.000 -0.497 0.000 1.345 104 F HN 0.738 nan 8.300 nan 0.000 0.468 105 H N 2.000 120.702 119.070 -0.613 0.000 2.511 105 H HA 0.544 5.102 4.556 0.003 0.000 0.328 105 H C -1.510 173.851 175.328 0.055 0.000 1.044 105 H CA -0.695 55.225 56.048 -0.213 0.000 1.212 105 H CB 1.943 31.666 29.762 -0.065 0.000 1.428 105 H HN 0.867 nan 8.280 nan 0.000 0.483 106 V N 8.162 127.843 119.914 -0.387 0.000 2.432 106 V HA 0.302 4.424 4.120 0.003 0.000 0.275 106 V C -1.131 174.625 176.094 -0.564 0.000 1.043 106 V CA -0.186 61.895 62.300 -0.366 0.000 0.925 106 V CB -0.111 31.630 31.823 -0.136 0.000 0.985 106 V HN 0.661 nan 8.190 nan 0.000 0.466 107 Y N 0.000 120.093 120.300 -0.345 0.000 2.660 107 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 107 Y CA 0.000 58.010 58.100 -0.149 0.000 1.940 107 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 107 Y HN 0.000 nan 8.280 nan 0.000 0.758