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 1wez_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSF QSTTGHCVHM RGLPYRATEN DIYNFFSPLN PMRVHIEIGP DATA SEQUENCE DGRVTGEADV EFATHEDAVA AMAKDKANMQ HRYVELFLNS TAGTSGSGPS DATA SEQUENCE SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.046 117.742 115.700 -0.006 0.000 3.349 2 S HA -0.268 4.195 4.470 -0.011 0.000 0.437 2 S C -0.182 174.413 174.600 -0.008 0.000 0.771 2 S CA 0.014 58.208 58.200 -0.010 0.000 1.354 2 S CB 0.097 63.289 63.200 -0.012 0.000 1.126 2 S HN 0.101 8.407 8.310 -0.006 0.000 0.687 3 S N 2.227 117.923 115.700 -0.007 0.000 2.655 3 S HA 0.135 4.602 4.470 -0.005 0.000 0.231 3 S C -0.054 174.542 174.600 -0.006 0.000 1.044 3 S CA 0.427 58.624 58.200 -0.005 0.000 0.910 3 S CB 1.257 64.456 63.200 -0.002 0.000 0.833 3 S HN 0.387 8.693 8.310 -0.007 0.000 0.581 4 G N -0.766 108.030 108.800 -0.007 0.000 2.633 4 G HA2 0.070 4.023 3.960 -0.012 0.000 0.299 4 G HA3 0.070 4.028 3.960 -0.004 0.000 0.299 4 G C -1.288 173.608 174.900 -0.007 0.000 1.501 4 G CA 0.383 45.478 45.100 -0.008 0.000 0.887 4 G HN -0.564 7.722 8.290 -0.006 0.000 0.561 5 S N 0.984 116.677 115.700 -0.012 0.000 1.991 5 S HA -0.308 4.152 4.470 -0.017 0.000 0.246 5 S C -0.290 174.299 174.600 -0.018 0.000 0.933 5 S CA 1.644 59.836 58.200 -0.012 0.000 1.899 5 S CB -0.617 62.583 63.200 0.000 0.000 1.228 5 S HN 0.317 8.617 8.310 -0.017 0.000 0.496 6 S N 4.243 119.936 115.700 -0.011 0.000 2.601 6 S HA 0.140 4.601 4.470 -0.014 0.000 0.271 6 S C 0.206 174.797 174.600 -0.016 0.000 1.305 6 S CA 0.467 58.660 58.200 -0.011 0.000 1.022 6 S CB 1.145 64.343 63.200 -0.004 0.000 0.940 6 S HN -0.055 8.205 8.310 -0.006 0.046 0.525 7 G N 1.883 110.673 108.800 -0.016 0.000 2.588 7 G HA2 0.114 4.065 3.960 -0.015 0.000 0.281 7 G HA3 0.114 4.057 3.960 -0.027 0.000 0.281 7 G C -1.806 173.087 174.900 -0.011 0.000 1.223 7 G CA 0.081 45.170 45.100 -0.018 0.000 0.871 7 G HN 0.120 8.402 8.290 -0.013 0.000 0.492 8 S N 0.095 115.787 115.700 -0.013 0.000 2.542 8 S HA 0.265 4.738 4.470 0.004 0.000 0.293 8 S C 0.202 174.803 174.600 0.001 0.000 1.089 8 S CA 0.077 58.276 58.200 -0.002 0.000 0.961 8 S CB 1.856 65.056 63.200 -0.001 0.000 1.062 8 S HN 0.071 8.368 8.310 -0.021 0.000 0.483 9 S N 1.458 117.172 115.700 0.023 0.000 3.662 9 S HA -0.176 4.335 4.470 0.070 0.000 0.787 9 S C -0.399 174.245 174.600 0.074 0.000 1.315 9 S CA 0.198 58.430 58.200 0.054 0.000 1.186 9 S CB 0.432 63.656 63.200 0.039 0.000 0.500 9 S HN 0.116 8.442 8.310 0.026 0.000 0.528 10 F N 1.446 121.384 119.950 -0.020 0.000 2.051 10 F HA -0.124 4.387 4.527 -0.026 0.000 0.296 10 F C -0.155 175.630 175.800 -0.024 0.000 1.122 10 F CA 1.812 59.798 58.000 -0.024 0.000 1.201 10 F CB 0.305 39.291 39.000 -0.024 0.000 0.978 10 F HN -0.074 8.388 8.300 0.271 0.000 0.472 11 Q N -0.791 118.783 119.800 -0.377 0.000 2.382 11 Q HA -0.280 3.899 4.340 -0.269 0.000 0.345 11 Q C -1.305 174.131 176.000 -0.940 0.000 1.281 11 Q CA -0.027 55.490 55.803 -0.477 0.000 1.011 11 Q CB -0.580 28.019 28.738 -0.233 0.000 1.113 11 Q HN 0.041 8.345 8.270 0.057 0.000 0.299 12 S N -0.860 114.123 115.700 -1.195 0.000 2.885 12 S HA -0.219 3.380 4.470 -1.452 0.000 0.334 12 S C 1.001 175.339 174.600 -0.438 0.000 1.224 12 S CA 1.151 58.822 58.200 -0.881 0.000 1.080 12 S CB 0.489 63.571 63.200 -0.196 0.000 0.801 12 S HN -0.012 7.817 8.310 -0.802 0.000 0.510 13 T N 4.280 118.616 114.554 -0.364 0.000 2.746 13 T HA -0.220 4.012 4.350 -0.196 0.000 0.267 13 T C 0.515 175.138 174.700 -0.128 0.000 1.039 13 T CA 2.371 64.351 62.100 -0.201 0.000 1.142 13 T CB 0.435 69.214 68.868 -0.148 0.000 0.866 13 T HN 0.420 8.418 8.240 -0.403 0.000 0.444 14 T N -4.111 110.370 114.554 -0.121 0.000 3.491 14 T HA 0.178 4.473 4.350 -0.090 0.000 0.284 14 T C 0.049 174.609 174.700 -0.234 0.000 0.905 14 T CA -0.576 61.460 62.100 -0.107 0.000 1.017 14 T CB 1.469 70.328 68.868 -0.015 0.000 1.202 14 T HN -0.650 7.512 8.240 -0.130 0.000 0.518 15 G N 1.689 110.374 108.800 -0.191 0.000 2.659 15 G HA2 -0.226 3.698 3.960 -0.060 0.000 0.202 15 G HA3 -0.226 3.493 3.960 -0.401 0.000 0.202 15 G C -0.829 173.974 174.900 -0.162 0.000 1.186 15 G CA -0.153 44.809 45.100 -0.231 0.000 0.783 15 G HN -0.193 8.040 8.290 -0.095 0.000 0.521 16 H N 4.747 123.892 119.070 0.124 0.000 2.944 16 H HA 0.116 4.901 4.556 0.212 -0.101 0.278 16 H C -1.578 173.879 175.328 0.214 0.000 1.083 16 H CA -0.215 55.958 56.048 0.209 0.000 1.479 16 H CB -1.869 28.055 29.762 0.270 0.000 1.486 16 H HN -0.232 7.571 8.280 -0.716 0.048 0.493 17 C N 2.734 122.209 119.300 0.292 0.000 3.236 17 C HA 0.762 5.414 4.460 0.140 -0.109 0.312 17 C C -2.409 172.722 174.990 0.235 0.000 1.374 17 C CA -2.100 57.035 59.018 0.195 0.000 1.455 17 C CB 4.068 31.880 27.740 0.120 0.000 1.834 17 C HN 1.280 9.556 8.230 0.290 0.128 0.460 18 V N 1.297 121.307 119.914 0.159 0.000 2.612 18 V HA 0.428 4.868 4.120 0.280 -0.153 0.301 18 V C -2.062 174.171 176.094 0.232 0.000 1.059 18 V CA -1.335 61.098 62.300 0.221 0.000 0.886 18 V CB 3.706 35.646 31.823 0.195 0.000 1.007 18 V HN 1.015 9.134 8.190 0.046 0.099 0.426 19 H N 8.619 127.848 119.070 0.265 0.000 2.525 19 H HA 0.733 5.689 4.556 0.195 -0.283 0.339 19 H C -0.823 174.749 175.328 0.406 0.000 1.109 19 H CA -0.679 55.535 56.048 0.277 0.000 1.352 19 H CB 3.004 32.874 29.762 0.181 0.000 1.461 19 H HN 0.032 8.605 8.280 0.489 0.000 0.533 20 M N 2.822 122.579 119.600 0.261 0.000 2.465 20 M HA 0.716 5.618 4.480 0.420 -0.170 0.316 20 M C -0.831 175.673 176.300 0.339 0.000 1.121 20 M CA -0.601 54.892 55.300 0.322 0.000 0.934 20 M CB 3.725 36.444 32.600 0.199 0.000 1.692 20 M HN 1.031 9.148 8.290 -0.159 0.078 0.444 21 R N -0.098 120.613 120.500 0.351 0.000 2.680 21 R HA 0.410 5.009 4.340 0.225 -0.124 0.269 21 R C -0.604 175.797 176.300 0.169 0.000 1.026 21 R CA -0.900 55.377 56.100 0.294 0.000 0.889 21 R CB 3.968 34.534 30.300 0.444 0.000 1.241 21 R HN 0.388 8.851 8.270 0.322 0.000 0.463 22 G N 0.903 109.766 108.800 0.106 0.000 2.333 22 G HA2 -0.382 3.587 3.960 0.015 0.000 0.296 22 G HA3 -0.382 3.607 3.960 0.049 0.000 0.296 22 G C -0.910 173.955 174.900 -0.060 0.000 1.059 22 G CA 0.459 45.577 45.100 0.030 0.000 1.050 22 G HN 0.550 8.908 8.290 0.112 0.000 0.508 23 L N 0.168 121.344 121.223 -0.079 0.000 2.399 23 L HA 0.161 4.373 4.340 -0.214 0.000 0.265 23 L C -1.850 174.856 176.870 -0.273 0.000 1.089 23 L CA -2.442 52.297 54.840 -0.168 0.000 0.802 23 L CB 1.059 43.050 42.059 -0.113 0.000 1.180 23 L HN -0.434 7.651 8.230 -0.029 0.128 0.454 24 P HA 0.067 4.053 4.420 -0.724 0.000 0.274 24 P C -0.392 176.764 177.300 -0.240 0.000 1.231 24 P CA -1.079 61.728 63.100 -0.488 0.000 0.790 24 P CB 0.830 32.229 31.700 -0.501 0.000 0.951 25 Y N -0.663 119.606 120.300 -0.052 0.000 2.293 25 Y HA -0.282 4.251 4.550 -0.030 0.000 0.291 25 Y C 0.818 176.713 175.900 -0.009 0.000 1.137 25 Y CA 0.944 59.035 58.100 -0.015 0.000 1.202 25 Y CB -0.298 38.172 38.460 0.018 0.000 0.990 25 Y HN 0.245 8.116 8.280 -0.682 0.000 0.537 26 R N -1.950 118.637 120.500 0.145 0.000 3.351 26 R HA 0.070 4.459 4.340 0.081 0.000 0.296 26 R C -1.589 174.718 176.300 0.010 0.000 1.427 26 R CA -0.717 55.433 56.100 0.082 0.000 1.257 26 R CB -0.936 29.420 30.300 0.094 0.000 1.378 26 R HN -0.122 8.223 8.270 0.141 0.009 0.610 27 A N 0.302 123.108 122.820 -0.022 0.000 2.287 27 A HA 0.289 4.709 4.320 -0.080 -0.148 0.317 27 A C -1.087 176.472 177.584 -0.040 0.000 1.220 27 A CA -1.181 50.812 52.037 -0.074 0.000 0.835 27 A CB 1.623 20.530 19.000 -0.154 0.000 1.180 27 A HN -0.925 7.134 8.150 -0.000 0.090 0.500 28 T N 3.101 117.641 114.554 -0.024 0.000 2.924 28 T HA 0.335 4.681 4.350 -0.007 0.000 0.291 28 T C 0.740 175.455 174.700 0.025 0.000 1.045 28 T CA -1.965 60.137 62.100 0.004 0.000 1.015 28 T CB 2.705 71.587 68.868 0.025 0.000 1.103 28 T HN 0.608 9.262 8.240 -0.024 -0.429 0.496 29 E N 6.206 126.430 120.200 0.039 0.000 2.086 29 E HA -0.558 3.766 4.350 -0.042 0.000 0.205 29 E C 1.351 178.088 176.600 0.229 0.000 1.027 29 E CA 4.917 61.352 56.400 0.058 0.000 0.830 29 E CB 0.083 29.844 29.700 0.103 0.000 0.751 29 E HN 0.576 8.953 8.360 0.029 0.000 0.456 30 N N -2.122 116.744 118.700 0.277 0.000 2.096 30 N HA -0.356 4.634 4.740 0.416 0.000 0.195 30 N C 2.067 177.724 175.510 0.244 0.000 1.017 30 N CA 3.208 56.431 53.050 0.288 0.000 0.870 30 N CB -0.813 37.756 38.487 0.136 0.000 1.024 30 N HN 0.282 8.779 8.380 0.195 0.000 0.434 31 D N -0.134 120.349 120.400 0.139 0.000 2.103 31 D HA -0.133 4.570 4.640 0.105 0.000 0.199 31 D C 2.054 178.428 176.300 0.123 0.000 0.978 31 D CA 3.098 57.152 54.000 0.090 0.000 0.829 31 D CB -0.148 40.647 40.800 -0.008 0.000 0.981 31 D HN 0.152 8.456 8.370 0.099 0.126 0.464 32 I N -0.422 120.193 120.570 0.076 0.000 2.657 32 I HA -0.472 3.761 4.170 0.105 0.000 0.261 32 I C 1.325 177.562 176.117 0.199 0.000 1.212 32 I CA 3.460 64.816 61.300 0.092 0.000 1.453 32 I CB -0.297 37.711 38.000 0.014 0.000 1.092 32 I HN -0.066 7.993 8.210 0.041 0.176 0.452 33 Y N -2.869 117.554 120.300 0.205 0.000 2.314 33 Y HA -0.207 4.515 4.550 0.285 0.000 0.294 33 Y C 1.572 177.594 175.900 0.204 0.000 1.119 33 Y CA 3.287 61.517 58.100 0.216 0.000 1.179 33 Y CB 0.237 38.777 38.460 0.132 0.000 1.025 33 Y HN 0.111 8.409 8.280 0.321 0.174 0.541 34 N N -1.627 117.268 118.700 0.325 0.000 2.424 34 N HA -0.177 4.689 4.740 0.210 0.000 0.178 34 N C 0.747 176.378 175.510 0.201 0.000 1.060 34 N CA 1.863 55.045 53.050 0.220 0.000 0.901 34 N CB 0.191 38.774 38.487 0.159 0.000 0.979 34 N HN -0.729 7.738 8.380 0.303 0.095 0.451 35 F N -1.167 118.779 119.950 -0.007 0.000 2.661 35 F HA -0.133 4.324 4.527 -0.116 0.000 0.298 35 F C -0.384 175.269 175.800 -0.246 0.000 1.137 35 F CA 0.628 58.522 58.000 -0.177 0.000 1.454 35 F CB 0.285 39.085 39.000 -0.335 0.000 1.103 35 F HN 0.388 8.638 8.300 0.297 0.229 0.577 36 F N -4.449 115.510 119.950 0.015 0.000 2.728 36 F HA 0.089 4.480 4.527 -0.228 0.000 0.314 36 F C -0.326 175.482 175.800 0.013 0.000 1.094 36 F CA -1.020 56.950 58.000 -0.050 0.000 1.217 36 F CB 1.824 40.888 39.000 0.106 0.000 1.056 36 F HN -0.859 7.438 8.300 0.259 0.159 0.577 37 S N 1.358 117.188 115.700 0.217 0.000 2.584 37 S HA 0.076 4.806 4.470 0.171 -0.158 0.270 37 S C -1.909 172.738 174.600 0.078 0.000 1.346 37 S CA -0.383 57.908 58.200 0.152 0.000 1.018 37 S CB 0.601 63.886 63.200 0.142 0.000 0.899 37 S HN -0.781 7.526 8.310 0.211 0.129 0.542 38 P HA 0.045 4.515 4.420 0.083 0.000 0.281 38 P C -1.626 175.717 177.300 0.071 0.000 1.286 38 P CA -0.251 62.888 63.100 0.064 0.000 0.772 38 P CB -0.233 31.488 31.700 0.035 0.000 0.862 39 L N 1.794 123.091 121.223 0.123 0.000 2.999 39 L HA 0.154 4.543 4.340 0.081 0.000 0.274 39 L C -2.419 174.580 176.870 0.215 0.000 1.044 39 L CA -0.506 54.419 54.840 0.142 0.000 0.943 39 L CB 4.193 46.337 42.059 0.141 0.000 1.522 39 L HN -0.357 7.963 8.230 0.150 0.000 0.400 40 N N 0.743 119.592 118.700 0.250 0.000 2.648 40 N HA 0.419 5.334 4.740 0.292 0.000 0.261 40 N C -2.803 172.897 175.510 0.316 0.000 1.138 40 N CA -1.738 51.471 53.050 0.264 0.000 0.804 40 N CB 2.609 41.195 38.487 0.165 0.000 1.237 40 N HN -0.035 8.491 8.380 0.243 0.000 0.532 41 P HA 0.214 4.544 4.420 -0.306 -0.093 0.282 41 P C 0.082 177.370 177.300 -0.019 0.000 1.274 41 P CA -0.186 62.861 63.100 -0.089 0.000 0.770 41 P CB 0.923 32.443 31.700 -0.300 0.000 0.867 42 M N 3.193 122.737 119.600 -0.095 0.000 2.116 42 M HA -0.349 4.161 4.480 0.050 0.000 0.255 42 M C 0.132 176.431 176.300 -0.002 0.000 1.075 42 M CA 2.942 58.232 55.300 -0.016 0.000 1.087 42 M CB 0.217 32.792 32.600 -0.042 0.000 1.340 42 M HN 0.510 8.622 8.290 -0.175 0.073 0.402 43 R N -7.805 112.641 120.500 -0.089 0.000 2.725 43 R HA 0.262 4.626 4.340 0.040 0.000 0.254 43 R C -2.855 173.356 176.300 -0.149 0.000 1.076 43 R CA -1.006 55.064 56.100 -0.050 0.000 0.940 43 R CB 2.234 32.527 30.300 -0.012 0.000 1.260 43 R HN -0.804 7.332 8.270 -0.218 0.004 0.466 44 V N 4.062 123.885 119.914 -0.151 0.000 2.326 44 V HA 0.496 4.731 4.120 -0.149 -0.205 0.281 44 V C -1.025 175.042 176.094 -0.045 0.000 1.015 44 V CA -1.479 60.722 62.300 -0.165 0.000 0.823 44 V CB 1.480 33.102 31.823 -0.335 0.000 1.009 44 V HN 0.356 8.605 8.190 -0.094 -0.116 0.436 45 H N 8.744 127.758 119.070 -0.094 0.000 2.646 45 H HA 0.077 4.607 4.556 -0.043 0.000 0.325 45 H C -1.185 174.112 175.328 -0.052 0.000 1.075 45 H CA -0.415 55.596 56.048 -0.061 0.000 1.421 45 H CB 1.509 31.235 29.762 -0.060 0.000 1.461 45 H HN 0.375 8.708 8.280 0.088 0.000 0.525 46 I N 6.772 126.969 120.570 -0.622 0.000 2.354 46 I HA 0.116 4.047 4.170 -0.399 0.000 0.286 46 I C -1.316 174.408 176.117 -0.654 0.000 1.007 46 I CA -1.605 59.395 61.300 -0.500 0.000 1.167 46 I CB 0.081 37.953 38.000 -0.214 0.000 1.320 46 I HN 0.309 8.257 8.210 -0.437 0.000 0.458 47 E N 8.235 128.120 120.200 -0.525 0.000 2.223 47 E HA 0.040 4.259 4.350 -0.218 0.000 0.282 47 E C -1.503 175.045 176.600 -0.087 0.000 1.046 47 E CA -0.424 55.846 56.400 -0.216 0.000 0.857 47 E CB 0.926 30.634 29.700 0.012 0.000 1.055 47 E HN -0.217 7.909 8.360 -0.390 0.000 0.409 48 I N 5.035 125.581 120.570 -0.041 0.000 2.412 48 I HA 0.041 4.279 4.170 -0.020 -0.080 0.296 48 I C 0.248 176.371 176.117 0.009 0.000 0.987 48 I CA -1.899 59.391 61.300 -0.016 0.000 1.180 48 I CB 0.587 38.577 38.000 -0.017 0.000 1.340 48 I HN 0.235 8.434 8.210 -0.019 0.000 0.455 49 G N 6.538 115.343 108.800 0.010 0.000 2.699 49 G HA2 0.049 4.023 3.960 0.023 0.000 0.214 49 G HA3 0.049 4.016 3.960 0.013 0.000 0.214 49 G C -0.655 174.251 174.900 0.011 0.000 1.350 49 G CA 0.969 46.078 45.100 0.015 0.000 0.873 49 G HN 0.962 9.134 8.290 0.005 0.121 0.570 50 P HA 0.036 4.458 4.420 0.004 0.000 0.204 50 P C -1.089 176.213 177.300 0.002 0.000 1.215 50 P CA 0.945 64.046 63.100 0.001 0.000 0.908 50 P CB 0.195 31.891 31.700 -0.006 0.000 0.738 51 D N -6.009 114.390 120.400 -0.002 0.000 2.969 51 D HA 0.058 4.700 4.640 0.002 0.000 0.317 51 D C -1.063 175.234 176.300 -0.005 0.000 1.650 51 D CA -0.369 53.631 54.000 -0.001 0.000 0.789 51 D CB 0.960 41.760 40.800 -0.000 0.000 1.277 51 D HN -0.401 7.966 8.370 -0.006 0.000 0.463 52 G N -0.845 107.951 108.800 -0.008 0.000 4.137 52 G HA2 -0.162 3.792 3.960 -0.009 0.000 0.194 52 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.194 52 G C -1.084 173.808 174.900 -0.013 0.000 0.891 52 G CA 0.001 45.095 45.100 -0.010 0.000 0.946 52 G HN -0.325 7.961 8.290 -0.007 0.000 0.332 53 R N 2.248 122.737 120.500 -0.018 0.000 2.449 53 R HA 0.007 4.331 4.340 -0.026 0.000 0.296 53 R C -0.076 176.221 176.300 -0.004 0.000 1.047 53 R CA 0.027 56.113 56.100 -0.022 0.000 1.018 53 R CB 0.311 30.587 30.300 -0.040 0.000 0.962 53 R HN -0.069 8.190 8.270 -0.019 0.000 0.428 54 V N 1.184 121.106 119.914 0.013 0.000 3.503 54 V HA 0.203 4.445 4.120 -0.000 -0.123 0.300 54 V C 0.977 177.099 176.094 0.047 0.000 1.099 54 V CA 0.081 62.396 62.300 0.025 0.000 1.117 54 V CB 0.522 32.368 31.823 0.038 0.000 1.122 54 V HN 0.250 8.452 8.190 0.020 0.000 0.476 55 T N -2.497 112.083 114.554 0.043 0.000 2.978 55 T HA 0.089 4.481 4.350 0.069 0.000 0.248 55 T C 0.948 175.694 174.700 0.077 0.000 1.018 55 T CA 0.075 62.212 62.100 0.061 0.000 1.026 55 T CB 1.890 70.789 68.868 0.051 0.000 1.032 55 T HN 0.073 8.325 8.240 0.020 0.000 0.485 56 G N 1.626 110.459 108.800 0.054 0.000 2.168 56 G HA2 -0.242 3.720 3.960 0.004 0.000 0.197 56 G HA3 -0.242 3.744 3.960 0.044 0.000 0.197 56 G C -1.075 173.853 174.900 0.046 0.000 0.997 56 G CA -0.237 44.884 45.100 0.035 0.000 0.658 56 G HN 0.217 8.527 8.290 0.034 0.000 0.513 57 E N 0.779 121.009 120.200 0.049 0.000 2.235 57 E HA 0.486 4.977 4.350 0.108 -0.076 0.265 57 E C -2.216 174.383 176.600 -0.001 0.000 0.940 57 E CA -1.390 55.050 56.400 0.067 0.000 0.819 57 E CB 3.976 33.745 29.700 0.115 0.000 1.206 57 E HN -0.582 7.760 8.360 0.035 0.039 0.409 58 A N 0.128 122.936 122.820 -0.019 0.000 2.610 58 A HA 0.519 4.951 4.320 -0.041 -0.137 0.291 58 A C -2.741 174.802 177.584 -0.069 0.000 1.086 58 A CA -0.993 51.029 52.037 -0.025 0.000 0.677 58 A CB 4.024 23.022 19.000 -0.003 0.000 1.278 58 A HN 0.503 8.530 8.150 -0.028 0.106 0.414 59 D N -0.131 120.282 120.400 0.021 0.000 2.696 59 D HA 0.738 5.454 4.640 -0.121 -0.149 0.251 59 D C -1.203 175.063 176.300 -0.056 0.000 1.188 59 D CA -0.716 53.254 54.000 -0.049 0.000 0.876 59 D CB 3.952 44.717 40.800 -0.059 0.000 1.334 59 D HN -0.256 8.170 8.370 0.092 0.000 0.540 60 V N 4.959 124.807 119.914 -0.110 0.000 2.435 60 V HA 0.533 4.642 4.120 -0.321 -0.181 0.290 60 V C -1.579 174.237 176.094 -0.462 0.000 1.030 60 V CA -1.081 61.016 62.300 -0.339 0.000 0.881 60 V CB 2.254 33.807 31.823 -0.450 0.000 0.983 60 V HN 1.228 9.262 8.190 -0.049 0.126 0.445 61 E N 6.077 125.946 120.200 -0.551 0.000 2.195 61 E HA 0.362 4.565 4.350 -0.244 0.000 0.271 61 E C -1.693 174.541 176.600 -0.609 0.000 0.923 61 E CA -1.471 54.690 56.400 -0.397 0.000 0.790 61 E CB 3.438 33.036 29.700 -0.170 0.000 1.155 61 E HN 0.002 8.055 8.360 -0.511 0.000 0.402 62 F N 1.923 121.893 119.950 0.034 0.000 2.588 62 F HA 0.281 4.818 4.527 0.017 0.000 0.314 62 F C -0.616 175.249 175.800 0.109 0.000 1.069 62 F CA -1.119 56.906 58.000 0.041 0.000 0.931 62 F CB 3.742 42.747 39.000 0.009 0.000 1.260 62 F HN 0.142 8.524 8.300 0.135 0.000 0.465 63 A N 1.148 124.139 122.820 0.283 0.000 1.855 63 A HA -0.205 4.226 4.320 0.185 0.000 0.215 63 A C -0.319 177.433 177.584 0.280 0.000 1.191 63 A CA 2.303 54.468 52.037 0.212 0.000 0.613 63 A CB 0.359 19.440 19.000 0.135 0.000 0.829 63 A HN 0.843 9.164 8.150 0.285 0.000 0.442 64 T N -5.529 109.107 114.554 0.136 0.000 2.870 64 T HA 0.136 4.433 4.350 -0.089 0.000 0.277 64 T C -0.246 174.106 174.700 -0.581 0.000 1.000 64 T CA -2.011 59.998 62.100 -0.152 0.000 0.982 64 T CB 2.315 71.113 68.868 -0.116 0.000 1.249 64 T HN -0.501 7.804 8.240 0.110 0.000 0.589 65 H N 1.994 120.386 119.070 -1.131 0.000 2.384 65 H HA -0.067 4.092 4.556 -0.662 0.000 0.300 65 H C 1.990 177.093 175.328 -0.375 0.000 1.057 65 H CA 2.845 58.424 56.048 -0.781 0.000 1.370 65 H CB 0.157 29.603 29.762 -0.526 0.000 1.417 65 H HN 0.174 8.015 8.280 -0.732 0.000 0.527 66 E N -0.612 119.356 120.200 -0.386 0.000 2.065 66 E HA -0.411 3.691 4.350 -0.413 0.000 0.201 66 E C 2.209 178.536 176.600 -0.456 0.000 1.016 66 E CA 4.257 60.433 56.400 -0.373 0.000 0.818 66 E CB -0.806 28.759 29.700 -0.226 0.000 0.749 66 E HN 0.444 8.637 8.360 -0.277 0.000 0.453 67 D N -1.519 118.604 120.400 -0.461 0.000 2.203 67 D HA -0.336 3.992 4.640 -0.519 0.000 0.199 67 D C 1.771 177.251 176.300 -1.367 0.000 0.997 67 D CA 3.416 56.985 54.000 -0.718 0.000 0.863 67 D CB -0.367 40.119 40.800 -0.524 0.000 0.928 67 D HN -0.438 7.728 8.370 -0.341 0.000 0.458 68 A N -0.342 121.875 122.820 -1.006 0.000 1.826 68 A HA -0.156 3.477 4.320 -1.145 0.000 0.214 68 A C 1.983 179.252 177.584 -0.524 0.000 1.212 68 A CA 2.970 54.558 52.037 -0.750 0.000 0.605 68 A CB -0.418 18.487 19.000 -0.159 0.000 0.861 68 A HN 0.128 7.711 8.150 -0.658 0.172 0.447 69 V N -0.258 119.357 119.914 -0.499 0.000 2.317 69 V HA -0.615 3.362 4.120 -0.238 0.000 0.251 69 V C 2.270 178.202 176.094 -0.269 0.000 1.065 69 V CA 4.150 66.244 62.300 -0.342 0.000 1.049 69 V CB -0.460 31.138 31.823 -0.376 0.000 0.651 69 V HN -0.419 7.363 8.190 -0.679 0.000 0.450 70 A N -2.319 120.300 122.820 -0.335 0.000 1.908 70 A HA -0.248 3.966 4.320 -0.177 0.000 0.218 70 A C 2.230 179.699 177.584 -0.191 0.000 1.181 70 A CA 3.095 54.983 52.037 -0.248 0.000 0.627 70 A CB -0.890 17.949 19.000 -0.269 0.000 0.818 70 A HN 0.736 8.514 8.150 -0.427 0.116 0.445 71 A N -0.715 121.917 122.820 -0.313 0.000 1.968 71 A HA -0.163 4.263 4.320 0.178 0.000 0.217 71 A C 1.999 179.660 177.584 0.127 0.000 1.169 71 A CA 2.143 54.124 52.037 -0.092 0.000 0.638 71 A CB -0.374 18.279 19.000 -0.578 0.000 0.812 71 A HN -0.164 7.442 8.150 -0.575 0.200 0.446 72 M N -3.133 116.452 119.600 -0.025 0.000 2.549 72 M HA -0.313 4.251 4.480 0.140 0.000 0.260 72 M C 1.450 177.752 176.300 0.003 0.000 1.076 72 M CA 0.218 55.540 55.300 0.036 0.000 1.090 72 M CB -1.653 30.936 32.600 -0.020 0.000 1.418 72 M HN 0.721 8.685 8.290 -0.159 0.230 0.486 73 A N -1.631 121.171 122.820 -0.031 0.000 2.070 73 A HA -0.176 4.114 4.320 -0.049 0.000 0.220 73 A C 0.476 178.017 177.584 -0.072 0.000 1.159 73 A CA 2.069 54.075 52.037 -0.052 0.000 0.656 73 A CB -0.566 18.397 19.000 -0.061 0.000 0.800 73 A HN -0.633 7.310 8.150 -0.046 0.180 0.453 74 K N -3.059 117.277 120.400 -0.107 0.000 2.811 74 K HA 0.219 4.416 4.320 -0.204 0.000 0.217 74 K C -1.506 174.985 176.600 -0.181 0.000 1.115 74 K CA -1.960 54.156 56.287 -0.286 0.000 1.179 74 K CB -1.115 30.927 32.500 -0.764 0.000 0.994 74 K HN -0.522 7.559 8.250 -0.028 0.153 0.464 75 D N -0.843 119.530 120.400 -0.044 0.000 2.317 75 D HA -0.017 4.648 4.640 0.041 0.000 0.252 75 D C 0.529 176.832 176.300 0.005 0.000 1.174 75 D CA -0.451 53.549 54.000 -0.000 0.000 0.866 75 D CB -0.039 40.748 40.800 -0.021 0.000 1.127 75 D HN -0.469 7.793 8.370 -0.041 0.084 0.467 76 K N -2.298 118.131 120.400 0.048 0.000 3.409 76 K HA -0.502 3.961 4.320 0.051 -0.112 0.416 76 K C -0.874 175.826 176.600 0.167 0.000 0.454 76 K CA 2.693 59.011 56.287 0.052 0.000 1.833 76 K CB -1.773 30.703 32.500 -0.040 0.000 0.856 76 K HN -0.048 8.251 8.250 0.080 0.000 0.446 77 A N 1.786 124.696 122.820 0.150 0.000 2.591 77 A HA -0.229 4.198 4.320 0.178 0.000 0.244 77 A C -0.781 177.001 177.584 0.330 0.000 1.031 77 A CA 0.207 52.369 52.037 0.208 0.000 0.767 77 A CB 0.091 19.162 19.000 0.119 0.000 0.942 77 A HN -0.405 7.688 8.150 0.076 0.102 0.514 78 N N 3.157 122.014 118.700 0.263 0.000 2.438 78 N HA -0.145 4.780 4.740 0.025 -0.170 0.267 78 N C 0.117 175.621 175.510 -0.009 0.000 1.222 78 N CA 0.325 53.411 53.050 0.061 0.000 0.930 78 N CB 0.117 38.547 38.487 -0.094 0.000 1.083 78 N HN 0.139 8.684 8.380 0.275 0.000 0.476 79 M N 6.202 125.612 119.600 -0.317 0.000 2.099 79 M HA -0.245 4.037 4.480 -0.329 0.000 0.262 79 M C -0.220 175.911 176.300 -0.280 0.000 1.067 79 M CA 3.147 58.080 55.300 -0.610 0.000 1.124 79 M CB 0.230 32.008 32.600 -1.370 0.000 1.353 79 M HN 0.406 8.438 8.290 -0.429 0.000 0.410 80 Q N -4.360 115.273 119.800 -0.278 0.000 2.435 80 Q HA 0.097 4.390 4.340 -0.079 0.000 0.180 80 Q C 0.530 176.490 176.000 -0.067 0.000 0.699 80 Q CA 1.262 56.989 55.803 -0.127 0.000 0.805 80 Q CB 2.406 31.100 28.738 -0.074 0.000 1.157 80 Q HN -0.340 7.792 8.270 -0.371 -0.084 0.570 81 H N -7.438 111.489 119.070 -0.239 0.000 3.297 81 H HA 0.387 4.796 4.556 -0.246 0.000 0.254 81 H C -1.333 173.767 175.328 -0.380 0.000 1.192 81 H CA -0.400 55.492 56.048 -0.259 0.000 1.058 81 H CB 1.846 31.498 29.762 -0.183 0.000 1.777 81 H HN -0.081 7.857 8.280 -0.463 0.064 0.696 82 R N -0.671 119.408 120.500 -0.702 0.000 2.867 82 R HA 0.276 4.177 4.340 -0.731 0.000 0.268 82 R C -2.428 173.538 176.300 -0.557 0.000 1.014 82 R CA -2.399 53.284 56.100 -0.695 0.000 0.946 82 R CB 2.946 32.849 30.300 -0.662 0.000 1.208 82 R HN 0.131 8.198 8.270 -0.590 -0.150 0.477 83 Y N -1.020 119.181 120.300 -0.165 0.000 2.491 83 Y HA 0.175 4.674 4.550 -0.085 0.000 0.334 83 Y C 0.078 175.926 175.900 -0.087 0.000 0.969 83 Y CA -1.506 56.535 58.100 -0.098 0.000 1.241 83 Y CB -0.373 38.051 38.460 -0.060 0.000 1.105 83 Y HN 0.298 8.443 8.280 -0.225 0.000 0.503 84 V N 0.883 120.831 119.914 0.057 0.000 2.546 84 V HA 0.301 4.661 4.120 0.034 -0.220 0.284 84 V C -0.778 175.373 176.094 0.095 0.000 1.050 84 V CA -1.770 60.557 62.300 0.045 0.000 0.981 84 V CB 1.986 33.789 31.823 -0.034 0.000 0.990 84 V HN 0.102 8.316 8.190 0.040 0.000 0.474 85 E N 5.614 125.866 120.200 0.087 0.000 2.200 85 E HA 0.266 4.546 4.350 -0.117 0.000 0.283 85 E C -1.558 174.997 176.600 -0.075 0.000 1.015 85 E CA -0.859 55.500 56.400 -0.068 0.000 0.819 85 E CB 1.637 31.288 29.700 -0.082 0.000 1.081 85 E HN 0.750 9.056 8.360 0.135 0.135 0.397 86 L N 3.550 124.640 121.223 -0.221 0.000 2.325 86 L HA 0.619 5.350 4.340 0.252 -0.240 0.281 86 L C -0.521 176.214 176.870 -0.226 0.000 1.004 86 L CA -1.650 53.190 54.840 -0.000 0.000 0.823 86 L CB 1.624 43.796 42.059 0.189 0.000 1.236 86 L HN 0.289 8.360 8.230 -0.265 0.000 0.415 87 F N 2.697 122.763 119.950 0.194 0.000 2.375 87 F HA 0.254 4.850 4.527 0.115 0.000 0.361 87 F C -0.640 175.254 175.800 0.156 0.000 1.117 87 F CA -1.593 56.495 58.000 0.146 0.000 1.037 87 F CB 1.466 40.539 39.000 0.121 0.000 1.192 87 F HN 0.149 8.853 8.300 0.673 0.000 0.452 88 L N 5.716 127.086 121.223 0.246 0.000 2.562 88 L HA -0.152 4.322 4.340 0.223 0.000 0.271 88 L C -1.239 175.771 176.870 0.233 0.000 1.167 88 L CA 0.736 55.706 54.840 0.217 0.000 0.917 88 L CB -0.494 41.658 42.059 0.155 0.000 1.187 88 L HN 0.488 8.823 8.230 0.174 0.000 0.482 89 N N 8.459 127.306 118.700 0.245 0.000 2.531 89 N HA 0.313 5.153 4.740 0.166 0.000 0.268 89 N C -2.174 173.462 175.510 0.210 0.000 1.023 89 N CA -0.539 52.630 53.050 0.199 0.000 0.896 89 N CB 2.393 40.990 38.487 0.183 0.000 1.233 89 N HN 0.070 8.608 8.380 0.264 0.000 0.512 90 S N 2.723 118.521 115.700 0.165 0.000 2.651 90 S HA 0.598 5.323 4.470 0.149 -0.166 0.279 90 S C -0.700 173.889 174.600 -0.019 0.000 1.148 90 S CA -1.537 56.738 58.200 0.124 0.000 0.837 90 S CB 2.063 65.377 63.200 0.190 0.000 1.138 90 S HN 0.241 8.627 8.310 0.127 0.000 0.478 91 T N 2.829 117.330 114.554 -0.088 0.000 3.042 91 T HA 0.074 4.391 4.350 -0.054 0.000 0.245 91 T C -0.914 173.728 174.700 -0.096 0.000 1.029 91 T CA 0.204 62.250 62.100 -0.089 0.000 1.120 91 T CB 0.701 69.509 68.868 -0.099 0.000 0.917 91 T HN 0.155 8.308 8.240 -0.145 0.000 0.467 92 A N -1.226 121.547 122.820 -0.078 0.000 2.435 92 A HA -0.212 4.168 4.320 0.100 0.000 0.686 92 A C -1.071 176.521 177.584 0.012 0.000 0.139 92 A CA 0.747 52.763 52.037 -0.035 0.000 0.030 92 A CB -0.739 18.155 19.000 -0.177 0.000 3.973 92 A HN -0.355 7.777 8.150 -0.030 0.000 0.548 93 G N 0.006 108.840 108.800 0.057 0.000 3.022 93 G HA2 0.066 4.040 3.960 0.024 0.000 0.157 93 G HA3 0.066 4.057 3.960 0.052 0.000 0.157 93 G C -0.256 174.656 174.900 0.021 0.000 1.691 93 G CA 0.388 45.511 45.100 0.038 0.000 1.079 93 G HN 0.100 8.446 8.290 0.094 0.000 0.549 94 T N -1.827 112.740 114.554 0.022 0.000 2.912 94 T HA 0.244 4.601 4.350 0.012 0.000 0.288 94 T C -1.087 173.623 174.700 0.017 0.000 1.030 94 T CA -0.543 61.566 62.100 0.015 0.000 1.020 94 T CB 0.545 69.420 68.868 0.012 0.000 1.056 94 T HN -0.362 7.894 8.240 0.026 0.000 0.480 95 S N 2.254 117.963 115.700 0.014 0.000 2.611 95 S HA 0.110 4.588 4.470 0.013 0.000 0.268 95 S C -1.698 172.909 174.600 0.010 0.000 1.156 95 S CA 0.414 58.622 58.200 0.014 0.000 0.817 95 S CB 1.133 64.343 63.200 0.017 0.000 1.122 95 S HN 0.212 8.529 8.310 0.011 0.000 0.466 96 G N 2.450 111.255 108.800 0.009 0.000 3.448 96 G HA2 -0.181 3.783 3.960 0.007 0.000 0.685 96 G HA3 -0.181 3.783 3.960 0.007 0.000 0.685 96 G C -1.697 173.206 174.900 0.006 0.000 1.151 96 G CA -0.309 44.795 45.100 0.007 0.000 1.023 96 G HN 0.142 8.437 8.290 0.009 0.000 0.499 97 S N 1.327 117.030 115.700 0.005 0.000 2.502 97 S HA 0.283 4.755 4.470 0.004 0.000 0.304 97 S C -0.264 174.338 174.600 0.003 0.000 1.097 97 S CA -0.304 57.898 58.200 0.004 0.000 1.045 97 S CB 1.540 64.743 63.200 0.004 0.000 1.019 97 S HN -0.227 8.086 8.310 0.005 0.000 0.481 98 G N 1.867 110.668 108.800 0.003 0.000 3.105 98 G HA2 0.451 4.412 3.960 0.002 0.000 0.277 98 G HA3 0.451 4.412 3.960 0.002 0.000 0.277 98 G C -3.194 171.707 174.900 0.002 0.000 1.375 98 G CA -0.889 44.213 45.100 0.002 0.000 0.962 98 G HN 0.006 8.298 8.290 0.003 0.000 0.541 99 P HA 0.149 4.570 4.420 0.001 0.000 0.276 99 P C -0.464 176.837 177.300 0.002 0.000 1.230 99 P CA -0.303 62.798 63.100 0.001 0.000 0.776 99 P CB 0.511 32.212 31.700 0.001 0.000 0.888 100 S N 2.194 117.895 115.700 0.002 0.000 3.305 100 S HA -0.270 4.201 4.470 0.002 0.000 0.392 100 S C -0.299 174.302 174.600 0.002 0.000 0.833 100 S CA 0.250 58.451 58.200 0.002 0.000 1.355 100 S CB -0.608 62.592 63.200 0.001 0.000 1.105 100 S HN 0.170 8.481 8.310 0.001 0.000 0.614 101 S N 2.754 118.455 115.700 0.002 0.000 2.887 101 S HA -0.131 4.341 4.470 0.002 0.000 0.337 101 S C 1.436 176.038 174.600 0.002 0.000 1.209 101 S CA 1.052 59.253 58.200 0.002 0.000 1.186 101 S CB 0.596 63.797 63.200 0.003 0.000 0.925 101 S HN 0.019 8.331 8.310 0.002 0.000 0.522 102 G N 0.000 108.801 108.800 0.002 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 102 G CA 0.000 45.101 45.100 0.002 0.000 0.502 102 G HN 0.000 8.291 8.290 0.002 0.000 0.925