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 2e9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRVK ESITRTSRAP SVATVGSICD LNLKIPEINS SDMSAHVTSP DATA SEQUENCE SGRVTEAEIV PMGKNSHCVR FVPQEMGVHT VSVKYRGQHV TGSPFQFTVG DATA SEQUENCE PLGEGG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.074 115.773 115.700 -0.002 0.000 2.576 2 S HA 0.107 4.576 4.470 -0.002 0.000 0.276 2 S C 0.006 174.605 174.600 -0.002 0.000 1.339 2 S CA -0.519 57.680 58.200 -0.002 0.000 1.039 2 S CB 0.933 64.133 63.200 -0.001 0.000 0.902 2 S HN 0.030 8.339 8.310 -0.002 0.000 0.516 3 S N 2.692 118.391 115.700 -0.002 0.000 2.607 3 S HA 0.143 4.612 4.470 -0.002 0.000 0.303 3 S C 0.332 174.931 174.600 -0.001 0.000 1.086 3 S CA -0.387 57.812 58.200 -0.002 0.000 0.995 3 S CB 1.502 64.701 63.200 -0.002 0.000 1.084 3 S HN -0.094 8.215 8.310 -0.002 0.000 0.507 4 G N 0.933 109.732 108.800 -0.001 0.000 3.562 4 G HA2 0.109 4.069 3.960 -0.001 0.000 0.279 4 G HA3 0.109 4.069 3.960 -0.001 0.000 0.279 4 G C -0.719 174.181 174.900 -0.001 0.000 1.314 4 G CA -0.458 44.641 45.100 -0.001 0.000 1.189 4 G HN 0.431 8.720 8.290 -0.001 0.000 0.562 5 S N -1.264 114.436 115.700 -0.001 0.000 3.614 5 S HA -0.299 4.171 4.470 -0.001 0.000 0.360 5 S C 0.169 174.769 174.600 -0.001 0.000 1.023 5 S CA -0.039 58.161 58.200 -0.001 0.000 1.114 5 S CB -0.048 63.152 63.200 -0.000 0.000 0.907 5 S HN -0.159 8.045 8.310 -0.001 0.105 0.470 6 S N -0.038 115.661 115.700 -0.001 0.000 2.503 6 S HA 0.121 4.591 4.470 -0.001 0.000 0.215 6 S C 0.120 174.719 174.600 -0.001 0.000 1.003 6 S CA 0.397 58.596 58.200 -0.001 0.000 0.910 6 S CB 0.619 63.818 63.200 -0.001 0.000 0.790 6 S HN -0.252 8.048 8.310 -0.001 0.009 0.514 7 G N 1.758 110.557 108.800 -0.001 0.000 2.949 7 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.658 7 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.658 7 G C -1.476 173.423 174.900 -0.002 0.000 1.194 7 G CA -0.342 44.757 45.100 -0.002 0.000 1.204 7 G HN -0.217 8.072 8.290 -0.001 0.000 0.524 8 R N 2.508 123.007 120.500 -0.003 0.000 2.739 8 R HA 0.240 4.578 4.340 -0.003 0.000 0.271 8 R C -0.530 175.768 176.300 -0.004 0.000 1.010 8 R CA -1.062 55.036 56.100 -0.003 0.000 0.897 8 R CB 2.648 32.946 30.300 -0.003 0.000 1.236 8 R HN -0.003 8.265 8.270 -0.003 0.000 0.466 9 V N 3.049 122.960 119.914 -0.005 0.000 2.953 9 V HA -0.135 3.981 4.120 -0.006 0.000 0.304 9 V C -0.184 175.906 176.094 -0.006 0.000 1.138 9 V CA 0.792 63.089 62.300 -0.006 0.000 1.266 9 V CB 0.746 32.564 31.823 -0.007 0.000 0.923 9 V HN 0.000 8.188 8.190 -0.005 0.000 0.505 10 K N 5.761 126.157 120.400 -0.007 0.000 2.180 10 K HA -0.036 4.280 4.320 -0.006 0.000 0.251 10 K C -1.032 175.563 176.600 -0.008 0.000 1.014 10 K CA -0.040 56.243 56.287 -0.007 0.000 0.913 10 K CB 0.722 33.217 32.500 -0.009 0.000 1.008 10 K HN 0.117 8.362 8.250 -0.008 0.000 0.490 11 E N -0.111 120.084 120.200 -0.007 0.000 2.564 11 E HA -0.077 4.268 4.350 -0.008 0.000 0.203 11 E C -0.842 175.754 176.600 -0.008 0.000 0.867 11 E CA 0.135 56.531 56.400 -0.007 0.000 1.250 11 E CB 0.580 30.277 29.700 -0.006 0.000 1.215 11 E HN 0.389 8.745 8.360 -0.006 0.000 0.566 12 S N 0.546 116.242 115.700 -0.007 0.000 2.706 12 S HA 0.166 4.632 4.470 -0.008 0.000 0.270 12 S C -1.114 173.482 174.600 -0.006 0.000 1.163 12 S CA -0.418 57.778 58.200 -0.006 0.000 1.042 12 S CB 1.079 64.276 63.200 -0.005 0.000 1.079 12 S HN -0.475 7.831 8.310 -0.006 0.000 0.474 13 I N 3.807 124.373 120.570 -0.007 0.000 2.342 13 I HA 0.075 4.242 4.170 -0.004 0.000 0.291 13 I C 0.218 176.333 176.117 -0.004 0.000 1.010 13 I CA -1.120 60.177 61.300 -0.006 0.000 1.308 13 I CB -0.206 37.789 38.000 -0.009 0.000 1.400 13 I HN 0.148 8.352 8.210 -0.009 0.000 0.488 14 T N 6.437 120.990 114.554 -0.001 0.000 2.832 14 T HA 0.046 4.397 4.350 0.002 0.000 0.296 14 T C -0.472 174.230 174.700 0.003 0.000 0.968 14 T CA 0.173 62.274 62.100 0.002 0.000 1.107 14 T CB 0.367 69.237 68.868 0.003 0.000 0.916 14 T HN 0.108 8.348 8.240 -0.001 0.000 0.517 15 R N 4.551 125.055 120.500 0.006 0.000 2.906 15 R HA 0.304 4.650 4.340 0.009 0.000 0.258 15 R C 0.003 176.312 176.300 0.015 0.000 1.156 15 R CA -0.533 55.573 56.100 0.009 0.000 0.996 15 R CB 1.505 31.810 30.300 0.007 0.000 1.259 15 R HN 0.529 8.803 8.270 0.006 0.000 0.462 16 T N -1.356 113.210 114.554 0.021 0.000 2.980 16 T HA 0.003 4.366 4.350 0.022 0.000 0.239 16 T C -0.201 174.519 174.700 0.034 0.000 1.011 16 T CA 0.543 62.659 62.100 0.026 0.000 1.171 16 T CB 0.824 69.709 68.868 0.029 0.000 0.873 16 T HN -0.145 8.108 8.240 0.021 0.000 0.431 17 S N 1.027 116.753 115.700 0.042 0.000 3.867 17 S HA -0.250 4.260 4.470 0.066 0.000 0.334 17 S C -1.278 173.364 174.600 0.070 0.000 1.069 17 S CA 0.819 59.053 58.200 0.057 0.000 0.977 17 S CB -0.520 62.708 63.200 0.047 0.000 0.889 17 S HN 0.015 8.349 8.310 0.041 0.000 0.484 18 R N 0.421 120.962 120.500 0.069 0.000 2.514 18 R HA 0.225 4.607 4.340 0.069 0.000 0.301 18 R C -1.189 175.159 176.300 0.080 0.000 0.962 18 R CA -0.711 55.429 56.100 0.067 0.000 0.882 18 R CB 1.374 31.702 30.300 0.047 0.000 1.143 18 R HN -0.660 7.648 8.270 0.063 0.000 0.452 19 A N 4.941 127.808 122.820 0.078 0.000 2.306 19 A HA 0.510 4.882 4.320 0.086 0.000 0.314 19 A C -0.867 176.734 177.584 0.028 0.000 1.164 19 A CA -1.765 50.312 52.037 0.066 0.000 0.822 19 A CB -0.135 18.906 19.000 0.067 0.000 1.130 19 A HN 0.215 8.410 8.150 0.074 0.000 0.496 20 P HA 0.083 4.506 4.420 0.005 0.000 0.239 20 P C -0.931 176.353 177.300 -0.026 0.000 1.184 20 P CA 1.316 64.414 63.100 -0.004 0.000 0.760 20 P CB 0.625 32.321 31.700 -0.007 0.000 0.884 21 S N -1.814 113.862 115.700 -0.041 0.000 2.643 21 S HA 0.116 4.559 4.470 -0.045 0.000 0.270 21 S C -2.064 172.496 174.600 -0.066 0.000 1.166 21 S CA -0.563 57.600 58.200 -0.061 0.000 0.815 21 S CB 1.835 64.980 63.200 -0.091 0.000 1.139 21 S HN -0.620 7.578 8.310 -0.036 0.091 0.472 22 V N -0.697 119.176 119.914 -0.068 0.000 2.472 22 V HA 0.301 4.403 4.120 -0.030 0.000 0.290 22 V C -1.252 174.782 176.094 -0.100 0.000 1.037 22 V CA -1.604 60.663 62.300 -0.056 0.000 0.908 22 V CB 0.383 32.186 31.823 -0.033 0.000 0.985 22 V HN 0.064 8.213 8.190 -0.067 0.000 0.454 23 A N 5.755 128.525 122.820 -0.084 0.000 2.292 23 A HA 0.434 4.631 4.320 -0.205 0.000 0.319 23 A C -1.046 176.509 177.584 -0.049 0.000 1.206 23 A CA -1.180 50.782 52.037 -0.125 0.000 0.835 23 A CB 1.887 20.793 19.000 -0.158 0.000 1.164 23 A HN 0.469 8.610 8.150 -0.015 0.000 0.505 24 T N 1.522 116.028 114.554 -0.080 0.000 2.910 24 T HA 0.507 5.008 4.350 -0.036 -0.172 0.279 24 T C -0.363 174.311 174.700 -0.045 0.000 0.989 24 T CA -2.059 60.009 62.100 -0.054 0.000 0.968 24 T CB 1.554 70.387 68.868 -0.058 0.000 1.135 24 T HN 0.169 8.333 8.240 -0.126 0.000 0.562 25 V N 1.585 121.486 119.914 -0.022 0.000 2.715 25 V HA 0.212 4.342 4.120 0.016 0.000 0.310 25 V C 0.286 176.387 176.094 0.012 0.000 1.054 25 V CA -1.885 60.420 62.300 0.007 0.000 0.928 25 V CB 1.748 33.587 31.823 0.026 0.000 1.007 25 V HN -0.196 7.982 8.190 -0.019 0.000 0.437 26 G N 5.194 114.013 108.800 0.033 0.000 2.338 26 G HA2 -0.273 3.710 3.960 0.038 0.000 0.296 26 G HA3 -0.273 3.701 3.960 0.024 0.000 0.296 26 G C -1.260 173.642 174.900 0.002 0.000 1.040 26 G CA 0.668 45.783 45.100 0.025 0.000 1.004 26 G HN 0.413 8.740 8.290 0.061 0.000 0.509 27 S N -1.695 113.996 115.700 -0.015 0.000 2.578 27 S HA 0.047 4.503 4.470 -0.024 0.000 0.285 27 S C -1.178 173.377 174.600 -0.075 0.000 1.126 27 S CA -0.613 57.565 58.200 -0.038 0.000 0.878 27 S CB 2.803 65.977 63.200 -0.043 0.000 1.091 27 S HN -0.535 7.767 8.310 -0.014 0.000 0.450 28 I N 2.997 123.525 120.570 -0.070 0.000 2.741 28 I HA -0.353 3.886 4.170 -0.111 -0.135 0.288 28 I C -0.143 175.875 176.117 -0.164 0.000 1.192 28 I CA 1.103 62.343 61.300 -0.101 0.000 1.426 28 I CB -0.026 37.940 38.000 -0.057 0.000 1.367 28 I HN 0.377 8.559 8.210 -0.047 0.000 0.563 29 C N 8.257 127.385 119.300 -0.287 0.000 2.369 29 C HA 0.220 4.539 4.460 -0.234 0.000 0.322 29 C C -1.580 173.227 174.990 -0.306 0.000 1.258 29 C CA -1.836 56.980 59.018 -0.337 0.000 1.487 29 C CB 3.055 30.502 27.740 -0.489 0.000 2.165 29 C HN 0.693 8.707 8.230 -0.359 0.000 0.483 30 D N 8.395 128.681 120.400 -0.191 0.000 2.313 30 D HA 0.227 4.967 4.640 -0.077 -0.147 0.239 30 D C -1.248 174.978 176.300 -0.123 0.000 1.142 30 D CA 0.453 54.384 54.000 -0.116 0.000 0.847 30 D CB 0.716 41.468 40.800 -0.080 0.000 1.082 30 D HN 0.438 8.704 8.370 -0.175 0.000 0.480 31 L N 5.801 126.986 121.223 -0.065 0.000 2.276 31 L HA 0.346 4.601 4.340 -0.141 0.000 0.286 31 L C -1.771 175.058 176.870 -0.069 0.000 1.024 31 L CA -1.096 53.697 54.840 -0.079 0.000 0.826 31 L CB 2.110 44.172 42.059 0.006 0.000 1.211 31 L HN 0.512 8.634 8.230 0.002 0.109 0.422 32 N N 7.061 125.707 118.700 -0.091 0.000 2.434 32 N HA 0.211 4.926 4.740 -0.042 0.000 0.272 32 N C -0.840 174.616 175.510 -0.090 0.000 1.040 32 N CA -0.970 52.039 53.050 -0.068 0.000 0.956 32 N CB 0.599 39.053 38.487 -0.056 0.000 1.108 32 N HN 0.258 8.573 8.380 -0.108 0.000 0.481 33 L N 2.796 123.982 121.223 -0.062 0.000 2.381 33 L HA 0.246 4.532 4.340 -0.091 0.000 0.274 33 L C -0.713 176.156 176.870 -0.002 0.000 0.988 33 L CA -0.672 54.128 54.840 -0.067 0.000 0.824 33 L CB 2.354 44.349 42.059 -0.108 0.000 1.263 33 L HN -0.307 7.908 8.230 -0.026 0.000 0.410 34 K N 5.606 126.013 120.400 0.011 0.000 2.166 34 K HA -0.107 4.225 4.320 0.020 0.000 0.273 34 K C -0.654 175.965 176.600 0.032 0.000 1.095 34 K CA -0.099 56.202 56.287 0.025 0.000 0.985 34 K CB -1.445 31.071 32.500 0.027 0.000 1.172 34 K HN 0.220 8.477 8.250 0.010 0.000 0.401 35 I N 7.140 127.737 120.570 0.046 0.000 2.441 35 I HA 0.329 4.495 4.170 -0.007 0.000 0.295 35 I C -2.288 173.848 176.117 0.032 0.000 0.994 35 I CA -3.085 58.232 61.300 0.029 0.000 1.144 35 I CB 1.612 39.627 38.000 0.027 0.000 1.314 35 I HN -0.414 7.836 8.210 0.067 0.000 0.445 36 P HA 0.110 4.527 4.420 -0.006 0.000 0.296 36 P C 0.485 177.780 177.300 -0.009 0.000 1.295 36 P CA -0.626 62.459 63.100 -0.024 0.000 0.754 36 P CB 0.710 32.376 31.700 -0.056 0.000 1.311 37 E N -3.611 116.582 120.200 -0.013 0.000 2.233 37 E HA -0.392 4.132 4.350 0.021 -0.161 0.199 37 E C 0.027 176.632 176.600 0.008 0.000 1.004 37 E CA 1.661 58.065 56.400 0.006 0.000 0.819 37 E CB -0.637 29.064 29.700 0.003 0.000 0.738 37 E HN 0.102 8.451 8.360 -0.018 0.000 0.478 38 I N 0.251 120.773 120.570 -0.080 0.000 3.075 38 I HA -0.420 3.676 4.170 -0.123 0.000 0.320 38 I C -0.438 175.645 176.117 -0.056 0.000 1.211 38 I CA 1.312 62.511 61.300 -0.169 0.000 1.463 38 I CB -0.547 37.151 38.000 -0.503 0.000 1.308 38 I HN -0.529 7.564 8.210 -0.114 0.049 0.553 39 N N 6.050 124.738 118.700 -0.020 0.000 2.491 39 N HA 0.136 4.962 4.740 0.144 0.000 0.279 39 N C 0.113 175.564 175.510 -0.100 0.000 1.236 39 N CA -0.204 52.861 53.050 0.026 0.000 0.982 39 N CB 2.076 40.604 38.487 0.070 0.000 1.194 39 N HN 0.162 8.542 8.380 0.000 0.000 0.582 40 S N -0.273 115.393 115.700 -0.057 0.000 2.371 40 S HA -0.045 4.310 4.470 -0.193 0.000 0.221 40 S C 1.867 176.462 174.600 -0.008 0.000 1.036 40 S CA 3.138 61.285 58.200 -0.087 0.000 0.965 40 S CB 0.234 63.421 63.200 -0.020 0.000 0.845 40 S HN 0.180 8.528 8.310 0.063 0.000 0.475 41 S N 1.399 117.113 115.700 0.024 0.000 2.444 41 S HA -0.218 4.269 4.470 0.028 0.000 0.244 41 S C 0.291 174.918 174.600 0.044 0.000 1.025 41 S CA 2.800 61.020 58.200 0.033 0.000 0.995 41 S CB -0.529 62.693 63.200 0.036 0.000 0.781 41 S HN 0.126 8.456 8.310 0.034 0.000 0.496 42 D N -2.542 117.898 120.400 0.068 0.000 2.338 42 D HA 0.090 4.773 4.640 0.072 0.000 0.208 42 D C -0.671 175.717 176.300 0.147 0.000 0.997 42 D CA 0.797 54.867 54.000 0.118 0.000 0.880 42 D CB 0.213 41.152 40.800 0.232 0.000 0.980 42 D HN -0.082 8.264 8.370 0.057 0.058 0.509 43 M N -1.997 117.667 119.600 0.107 0.000 2.245 43 M HA 0.076 4.773 4.480 0.180 -0.109 0.292 43 M C -0.266 176.066 176.300 0.052 0.000 1.176 43 M CA 0.765 56.118 55.300 0.089 0.000 1.035 43 M CB 2.645 35.229 32.600 -0.025 0.000 1.440 43 M HN -0.391 7.797 8.290 0.048 0.130 0.494 44 S N -1.210 114.526 115.700 0.060 0.000 2.720 44 S HA 0.248 4.772 4.470 0.091 0.000 0.278 44 S C -2.360 172.312 174.600 0.119 0.000 1.172 44 S CA -0.816 57.455 58.200 0.118 0.000 1.019 44 S CB 2.226 65.529 63.200 0.173 0.000 1.049 44 S HN -0.089 8.255 8.310 0.058 0.000 0.483 45 A N 5.218 128.010 122.820 -0.046 0.000 2.287 45 A HA 0.422 4.739 4.320 -0.006 0.000 0.317 45 A C -1.800 175.534 177.584 -0.417 0.000 1.220 45 A CA -1.058 50.898 52.037 -0.136 0.000 0.835 45 A CB 2.015 20.902 19.000 -0.187 0.000 1.180 45 A HN 0.632 8.692 8.150 -0.149 0.000 0.500 46 H N 2.502 121.511 119.070 -0.101 0.000 2.966 46 H HA 0.311 4.864 4.556 -0.127 -0.073 0.347 46 H C -1.324 173.944 175.328 -0.099 0.000 1.048 46 H CA -0.546 55.441 56.048 -0.101 0.000 1.295 46 H CB 3.583 33.313 29.762 -0.054 0.000 1.744 46 H HN -0.207 8.121 8.280 0.081 0.000 0.513 47 V N 5.977 125.859 119.914 -0.054 0.000 2.498 47 V HA 0.070 4.307 4.120 0.002 -0.115 0.279 47 V C -0.380 175.727 176.094 0.021 0.000 1.048 47 V CA 0.251 62.533 62.300 -0.030 0.000 0.967 47 V CB 0.544 32.332 31.823 -0.060 0.000 0.988 47 V HN 0.488 8.615 8.190 -0.106 0.000 0.473 48 T N 9.666 124.236 114.554 0.026 0.000 2.795 48 T HA 0.507 4.997 4.350 0.004 -0.138 0.282 48 T C -0.620 174.049 174.700 -0.051 0.000 0.980 48 T CA -0.006 62.095 62.100 0.001 0.000 1.012 48 T CB 1.122 69.999 68.868 0.016 0.000 0.936 48 T HN 0.987 9.151 8.240 0.047 0.105 0.457 49 S N 4.433 120.092 115.700 -0.068 0.000 2.616 49 S HA 0.604 4.981 4.470 -0.201 -0.028 0.277 49 S C 0.223 174.771 174.600 -0.086 0.000 1.234 49 S CA -3.011 55.117 58.200 -0.120 0.000 1.028 49 S CB 1.127 64.265 63.200 -0.104 0.000 0.988 49 S HN 0.880 9.165 8.310 -0.042 0.000 0.522 50 P HA 0.025 4.416 4.420 -0.049 0.000 0.239 50 P C -0.876 176.399 177.300 -0.043 0.000 1.184 50 P CA 1.302 64.366 63.100 -0.061 0.000 0.760 50 P CB -0.382 31.283 31.700 -0.058 0.000 0.884 51 S N -2.740 112.933 115.700 -0.045 0.000 2.502 51 S HA 0.029 4.485 4.470 -0.025 0.000 0.215 51 S C 0.926 175.511 174.600 -0.024 0.000 1.009 51 S CA 0.034 58.216 58.200 -0.030 0.000 0.908 51 S CB 1.126 64.309 63.200 -0.028 0.000 0.801 51 S HN -0.500 7.670 8.310 -0.058 0.106 0.505 52 G N 1.977 110.761 108.800 -0.026 0.000 2.143 52 G HA2 -0.332 3.617 3.960 -0.019 0.000 0.175 52 G HA3 -0.332 3.619 3.960 -0.016 0.000 0.175 52 G C -1.206 173.684 174.900 -0.016 0.000 1.004 52 G CA -0.447 44.642 45.100 -0.019 0.000 0.671 52 G HN -0.439 7.715 8.290 -0.034 0.116 0.512 53 R N -0.128 120.360 120.500 -0.020 0.000 2.474 53 R HA 0.371 4.706 4.340 -0.008 0.000 0.295 53 R C -1.501 174.795 176.300 -0.007 0.000 0.980 53 R CA -1.223 54.869 56.100 -0.012 0.000 0.934 53 R CB 2.537 32.830 30.300 -0.012 0.000 1.101 53 R HN -0.094 8.159 8.270 -0.028 0.000 0.469 54 V N 4.312 124.230 119.914 0.006 0.000 2.495 54 V HA 0.655 4.935 4.120 0.022 -0.147 0.298 54 V C -0.012 176.110 176.094 0.048 0.000 1.031 54 V CA -1.408 60.906 62.300 0.023 0.000 0.871 54 V CB 2.153 33.984 31.823 0.013 0.000 0.988 54 V HN 0.297 8.490 8.190 0.005 0.000 0.432 55 T N 6.421 121.012 114.554 0.061 0.000 2.919 55 T HA 0.403 4.790 4.350 0.061 0.000 0.282 55 T C -1.984 172.759 174.700 0.071 0.000 1.020 55 T CA -2.546 59.589 62.100 0.058 0.000 0.994 55 T CB 1.871 70.761 68.868 0.036 0.000 1.180 55 T HN 0.737 9.009 8.240 0.053 0.000 0.566 56 E N -0.439 119.754 120.200 -0.012 0.000 2.256 56 E HA 0.140 4.244 4.350 -0.409 0.000 0.267 56 E C -1.488 174.983 176.600 -0.216 0.000 0.892 56 E CA -1.787 54.501 56.400 -0.187 0.000 0.775 56 E CB 2.530 32.170 29.700 -0.100 0.000 1.207 56 E HN 0.012 8.375 8.360 0.005 0.000 0.420 57 A N 4.433 127.045 122.820 -0.347 0.000 2.413 57 A HA 0.350 4.602 4.320 -0.113 0.000 0.307 57 A C -1.963 175.527 177.584 -0.157 0.000 1.087 57 A CA -1.152 50.746 52.037 -0.232 0.000 0.750 57 A CB 3.080 21.845 19.000 -0.392 0.000 1.296 57 A HN 0.192 8.007 8.150 -0.557 0.000 0.423 58 E N 1.421 121.593 120.200 -0.046 0.000 2.231 58 E HA 0.247 4.569 4.350 -0.045 0.000 0.277 58 E C -1.233 175.370 176.600 0.005 0.000 0.999 58 E CA -1.278 55.111 56.400 -0.020 0.000 0.827 58 E CB 2.112 31.819 29.700 0.011 0.000 1.101 58 E HN 0.212 8.579 8.360 0.012 0.000 0.393 59 I N 6.222 126.797 120.570 0.008 0.000 2.395 59 I HA 0.342 4.731 4.170 0.049 -0.190 0.282 59 I C -0.124 176.042 176.117 0.082 0.000 1.107 59 I CA -1.288 60.039 61.300 0.046 0.000 1.210 59 I CB -0.342 37.675 38.000 0.028 0.000 1.456 59 I HN 0.421 8.630 8.210 -0.003 0.000 0.504 60 V N 7.694 127.644 119.914 0.060 0.000 2.720 60 V HA -0.089 4.053 4.120 0.035 0.000 0.307 60 V C -1.629 174.489 176.094 0.040 0.000 1.071 60 V CA -2.171 60.154 62.300 0.041 0.000 1.199 60 V CB -0.357 31.478 31.823 0.021 0.000 0.900 60 V HN 0.012 8.234 8.190 0.053 0.000 0.494 61 P HA 0.048 4.437 4.420 -0.051 0.000 0.269 61 P C -1.322 175.928 177.300 -0.084 0.000 1.263 61 P CA -0.026 63.053 63.100 -0.035 0.000 0.813 61 P CB 0.004 31.694 31.700 -0.017 0.000 0.868 62 M N 3.648 123.149 119.600 -0.166 0.000 2.351 62 M HA 0.171 4.597 4.480 -0.090 0.000 0.250 62 M C 0.608 176.821 176.300 -0.146 0.000 1.145 62 M CA 0.091 55.306 55.300 -0.142 0.000 1.192 62 M CB 0.394 32.906 32.600 -0.148 0.000 1.267 62 M HN 0.380 8.505 8.290 -0.275 0.000 0.467 63 G N -2.826 105.845 108.800 -0.215 0.000 2.846 63 G HA2 0.262 4.155 3.960 -0.111 0.000 0.299 63 G HA3 0.262 4.149 3.960 -0.121 0.000 0.299 63 G C -1.790 173.007 174.900 -0.170 0.000 1.242 63 G CA 0.053 45.062 45.100 -0.152 0.000 0.800 63 G HN -0.825 7.261 8.290 -0.340 0.000 0.538 64 K N -2.249 118.090 120.400 -0.102 0.000 2.062 64 K HA -0.189 4.096 4.320 -0.058 0.000 0.205 64 K C -0.393 176.171 176.600 -0.060 0.000 1.051 64 K CA 2.160 58.407 56.287 -0.067 0.000 0.941 64 K CB 0.217 32.696 32.500 -0.036 0.000 0.719 64 K HN 0.074 8.275 8.250 -0.081 0.000 0.440 65 N N -3.489 115.171 118.700 -0.068 0.000 2.365 65 N HA 0.165 5.063 4.740 0.020 -0.147 0.257 65 N C -1.859 173.628 175.510 -0.039 0.000 1.287 65 N CA -0.752 52.284 53.050 -0.024 0.000 0.882 65 N CB 0.121 38.602 38.487 -0.009 0.000 1.250 65 N HN -0.098 8.236 8.380 -0.076 0.000 0.507 66 S N -1.193 114.403 115.700 -0.174 0.000 2.542 66 S HA 0.174 4.617 4.470 -0.044 0.000 0.293 66 S C -1.810 172.532 174.600 -0.429 0.000 1.089 66 S CA -0.322 57.777 58.200 -0.169 0.000 0.961 66 S CB 2.770 65.892 63.200 -0.131 0.000 1.062 66 S HN -0.555 7.429 8.310 -0.266 0.166 0.483 67 H N 2.095 121.145 119.070 -0.033 0.000 3.046 67 H HA 0.388 4.929 4.556 -0.026 0.000 0.363 67 H C -2.380 172.928 175.328 -0.033 0.000 1.203 67 H CA -0.036 55.993 56.048 -0.031 0.000 1.169 67 H CB 4.787 34.529 29.762 -0.034 0.000 1.851 67 H HN 0.503 8.802 8.280 0.033 0.000 0.546 68 C N 1.356 120.710 119.300 0.091 0.000 2.547 68 C HA 0.422 5.054 4.460 0.029 -0.155 0.313 68 C C -2.224 172.801 174.990 0.058 0.000 1.191 68 C CA -1.949 57.095 59.018 0.043 0.000 1.474 68 C CB 2.710 30.456 27.740 0.010 0.000 2.081 68 C HN 0.067 8.360 8.230 0.105 0.000 0.476 69 V N 6.184 126.138 119.914 0.067 0.000 2.409 69 V HA 0.777 5.213 4.120 0.093 -0.261 0.291 69 V C -1.352 174.872 176.094 0.217 0.000 1.020 69 V CA -1.423 60.952 62.300 0.126 0.000 0.848 69 V CB 1.807 33.698 31.823 0.113 0.000 0.990 69 V HN 0.285 8.505 8.190 0.049 0.000 0.430 70 R N 6.608 127.227 120.500 0.197 0.000 2.343 70 R HA 0.993 5.629 4.340 0.053 -0.265 0.320 70 R C -1.082 175.384 176.300 0.276 0.000 0.956 70 R CA -1.911 54.276 56.100 0.144 0.000 0.836 70 R CB 1.306 31.636 30.300 0.049 0.000 1.151 70 R HN -0.200 8.159 8.270 0.147 0.000 0.450 71 F N 1.250 121.200 119.950 -0.000 0.000 2.741 71 F HA 0.459 4.996 4.527 0.017 0.000 0.313 71 F C -2.733 173.094 175.800 0.046 0.000 1.153 71 F CA -1.366 56.648 58.000 0.024 0.000 0.931 71 F CB 2.084 41.106 39.000 0.036 0.000 1.335 71 F HN -0.094 8.046 8.300 -0.266 0.000 0.460 72 V N 0.934 120.930 119.914 0.137 0.000 2.270 72 V HA 0.374 4.618 4.120 -0.082 -0.173 0.263 72 V C -1.000 175.216 176.094 0.203 0.000 1.066 72 V CA -3.703 58.630 62.300 0.054 0.000 0.857 72 V CB -0.867 31.001 31.823 0.074 0.000 1.099 72 V HN 0.503 8.861 8.190 0.280 0.000 0.476 73 P HA 0.027 4.883 4.420 0.727 0.000 0.259 73 P C -1.539 176.070 177.300 0.514 0.000 1.635 73 P CA -0.275 63.131 63.100 0.510 0.000 1.199 73 P CB -1.782 30.209 31.700 0.484 0.000 1.850 74 Q N 1.477 121.536 119.800 0.431 0.000 2.357 74 Q HA 0.236 4.819 4.340 0.404 0.000 0.266 74 Q C -1.407 174.700 176.000 0.179 0.000 1.021 74 Q CA -1.348 54.657 55.803 0.336 0.000 0.784 74 Q CB 1.562 30.396 28.738 0.161 0.000 1.243 74 Q HN -0.166 8.275 8.270 0.325 0.024 0.465 75 E N 4.650 124.943 120.200 0.156 0.000 2.446 75 E HA 0.213 4.521 4.350 -0.071 0.000 0.269 75 E C -1.319 175.303 176.600 0.037 0.000 0.977 75 E CA -1.602 54.747 56.400 -0.086 0.000 0.854 75 E CB 2.522 31.901 29.700 -0.535 0.000 1.545 75 E HN 0.231 8.844 8.360 0.421 0.000 0.448 76 M N -0.155 119.439 119.600 -0.011 0.000 2.383 76 M HA 0.241 4.743 4.480 0.037 0.000 0.247 76 M C -0.064 176.247 176.300 0.019 0.000 1.117 76 M CA 0.577 55.886 55.300 0.016 0.000 0.995 76 M CB 0.735 33.336 32.600 0.001 0.000 1.480 76 M HN 0.284 8.539 8.290 -0.059 0.000 0.485 77 G N -0.624 108.188 108.800 0.020 0.000 3.319 77 G HA2 0.062 4.043 3.960 0.035 0.000 0.158 77 G HA3 0.062 4.022 3.960 -0.001 0.000 0.158 77 G C -2.309 172.636 174.900 0.075 0.000 1.205 77 G CA 0.340 45.456 45.100 0.027 0.000 1.252 77 G HN -0.454 7.759 8.290 -0.000 0.076 0.668 78 V N 1.697 121.629 119.914 0.031 0.000 2.539 78 V HA 0.142 4.320 4.120 0.096 0.000 0.292 78 V C -0.903 175.194 176.094 0.006 0.000 1.045 78 V CA -1.187 61.140 62.300 0.047 0.000 0.945 78 V CB 1.775 33.594 31.823 -0.008 0.000 0.993 78 V HN -0.123 8.064 8.190 -0.006 0.000 0.464 79 H N 7.906 126.766 119.070 -0.350 0.000 2.473 79 H HA 0.349 4.784 4.556 -0.202 0.000 0.327 79 H C -0.330 174.783 175.328 -0.358 0.000 1.105 79 H CA -0.919 54.879 56.048 -0.416 0.000 1.280 79 H CB 1.829 31.144 29.762 -0.744 0.000 1.450 79 H HN 0.032 8.277 8.280 -0.058 0.000 0.492 80 T N 6.595 121.134 114.554 -0.026 0.000 2.890 80 T HA 0.523 5.150 4.350 0.111 -0.210 0.295 80 T C -1.242 173.554 174.700 0.161 0.000 0.993 80 T CA -0.214 61.931 62.100 0.076 0.000 0.979 80 T CB 1.045 69.940 68.868 0.044 0.000 0.967 80 T HN 0.064 8.286 8.240 -0.030 0.000 0.441 81 V N 8.152 128.242 119.914 0.293 0.000 2.498 81 V HA 0.071 4.285 4.120 0.157 0.000 0.279 81 V C -0.876 175.385 176.094 0.279 0.000 1.048 81 V CA -0.303 62.161 62.300 0.273 0.000 0.967 81 V CB 0.693 32.721 31.823 0.342 0.000 0.988 81 V HN 1.065 9.384 8.190 0.388 0.104 0.473 82 S N 7.462 123.277 115.700 0.192 0.000 2.505 82 S HA 0.327 4.949 4.470 0.253 0.000 0.280 82 S C -1.118 173.558 174.600 0.126 0.000 1.197 82 S CA -0.242 58.070 58.200 0.185 0.000 1.138 82 S CB 0.104 63.390 63.200 0.143 0.000 1.010 82 S HN 0.589 8.979 8.310 0.133 0.000 0.480 83 V N 7.412 127.425 119.914 0.166 0.000 2.304 83 V HA 0.280 4.658 4.120 0.079 -0.211 0.269 83 V C -1.516 174.574 176.094 -0.005 0.000 1.036 83 V CA -0.856 61.514 62.300 0.117 0.000 0.840 83 V CB 0.215 32.178 31.823 0.233 0.000 1.036 83 V HN -0.301 8.055 8.190 0.276 0.000 0.466 84 K N 6.350 126.697 120.400 -0.089 0.000 2.203 84 K HA 0.461 4.817 4.320 -0.169 -0.138 0.251 84 K C -1.770 174.850 176.600 0.033 0.000 0.944 84 K CA -1.757 54.440 56.287 -0.149 0.000 0.829 84 K CB 3.578 35.893 32.500 -0.308 0.000 1.125 84 K HN -0.294 7.932 8.250 -0.038 0.000 0.430 85 Y N 4.909 125.165 120.300 -0.072 0.000 2.464 85 Y HA 0.117 4.639 4.550 -0.045 0.000 0.326 85 Y C -0.623 175.257 175.900 -0.034 0.000 0.969 85 Y CA -1.715 56.360 58.100 -0.043 0.000 1.270 85 Y CB 0.710 39.155 38.460 -0.025 0.000 1.103 85 Y HN 0.565 8.788 8.280 0.096 0.115 0.491 86 R N 6.421 126.704 120.500 -0.361 0.000 3.651 86 R HA -0.372 3.814 4.340 -0.257 0.000 0.292 86 R C -0.713 175.437 176.300 -0.250 0.000 1.161 86 R CA 0.838 56.695 56.100 -0.405 0.000 0.787 86 R CB -1.795 28.062 30.300 -0.739 0.000 1.249 86 R HN 0.610 8.799 8.270 -0.134 0.000 0.476 87 G N -5.185 103.519 108.800 -0.160 0.000 2.303 87 G HA2 -0.463 3.441 3.960 -0.092 0.000 0.260 87 G HA3 -0.463 3.440 3.960 -0.094 0.000 0.260 87 G C -1.555 173.302 174.900 -0.071 0.000 1.106 87 G CA 0.038 45.075 45.100 -0.104 0.000 0.900 87 G HN 0.186 8.370 8.290 -0.141 0.022 0.495 88 Q N -1.774 117.987 119.800 -0.065 0.000 2.380 88 Q HA 0.062 4.440 4.340 0.063 0.000 0.245 88 Q C -1.585 174.438 176.000 0.037 0.000 0.893 88 Q CA -1.356 54.458 55.803 0.017 0.000 0.922 88 Q CB 3.715 32.466 28.738 0.022 0.000 1.432 88 Q HN -0.245 8.038 8.270 -0.094 -0.069 0.434 89 H N 4.969 124.058 119.070 0.033 0.000 2.929 89 H HA 0.003 4.744 4.556 0.056 -0.151 0.317 89 H C 1.024 176.378 175.328 0.044 0.000 1.031 89 H CA 1.433 57.501 56.048 0.033 0.000 1.466 89 H CB 0.578 30.335 29.762 -0.009 0.000 1.482 89 H HN 0.404 8.861 8.280 0.295 0.000 0.561 90 V N -0.034 119.970 119.914 0.149 0.000 3.697 90 V HA 0.170 4.366 4.120 0.126 0.000 0.285 90 V C -0.595 175.547 176.094 0.080 0.000 1.041 90 V CA -0.985 61.394 62.300 0.131 0.000 1.045 90 V CB 0.825 32.743 31.823 0.159 0.000 1.227 90 V HN -0.401 7.870 8.190 0.134 0.000 0.448 91 T N 0.734 115.337 114.554 0.082 0.000 2.853 91 T HA -0.185 4.170 4.350 0.008 0.000 0.298 91 T C 0.820 175.509 174.700 -0.018 0.000 0.978 91 T CA 2.164 64.288 62.100 0.040 0.000 1.152 91 T CB -0.239 68.669 68.868 0.067 0.000 0.914 91 T HN 0.112 8.415 8.240 0.104 0.000 0.539 92 G N 5.590 114.291 108.800 -0.165 0.000 2.160 92 G HA2 -0.378 3.426 3.960 -0.260 0.000 0.244 92 G HA3 -0.378 3.455 3.960 -0.211 0.000 0.244 92 G C -1.561 172.605 174.900 -1.223 0.000 1.022 92 G CA -0.083 44.772 45.100 -0.408 0.000 0.741 92 G HN 0.454 8.675 8.290 -0.115 0.000 0.508 93 S N -0.082 115.192 115.700 -0.711 0.000 2.526 93 S HA 0.503 4.455 4.470 -1.011 -0.088 0.293 93 S C -2.006 172.471 174.600 -0.205 0.000 1.092 93 S CA -2.976 54.880 58.200 -0.574 0.000 0.980 93 S CB 2.341 65.469 63.200 -0.119 0.000 1.048 93 S HN -0.807 7.287 8.310 -0.359 0.000 0.483 94 P HA 0.116 4.659 4.420 0.096 -0.065 0.272 94 P C -1.385 175.813 177.300 -0.171 0.000 1.240 94 P CA -0.262 62.823 63.100 -0.025 0.000 0.791 94 P CB 0.684 32.431 31.700 0.078 0.000 0.978 95 F N -0.241 119.803 119.950 0.157 0.000 2.405 95 F HA 0.190 4.809 4.527 0.153 0.000 0.355 95 F C -0.417 175.521 175.800 0.230 0.000 1.121 95 F CA -0.181 57.932 58.000 0.189 0.000 1.112 95 F CB 1.299 40.429 39.000 0.217 0.000 1.126 95 F HN 0.070 8.635 8.300 0.442 0.000 0.481 96 Q N 3.694 123.691 119.800 0.328 0.000 2.316 96 Q HA 0.872 5.494 4.340 0.156 -0.188 0.264 96 Q C -0.885 175.299 176.000 0.306 0.000 0.987 96 Q CA -1.220 54.713 55.803 0.217 0.000 0.852 96 Q CB 3.316 32.113 28.738 0.098 0.000 1.287 96 Q HN 0.476 8.908 8.270 0.271 0.000 0.448 97 F N 0.842 120.878 119.950 0.143 0.000 2.628 97 F HA 0.535 5.109 4.527 0.078 0.000 0.309 97 F C -2.198 173.635 175.800 0.055 0.000 1.108 97 F CA -1.518 56.537 58.000 0.092 0.000 0.971 97 F CB 1.839 40.889 39.000 0.083 0.000 1.279 97 F HN 0.125 8.276 8.300 -0.248 0.000 0.441 98 T N 4.294 118.927 114.554 0.132 0.000 2.845 98 T HA 0.163 4.472 4.350 -0.070 0.000 0.288 98 T C -0.457 174.283 174.700 0.067 0.000 0.980 98 T CA -0.078 62.037 62.100 0.026 0.000 1.071 98 T CB 0.712 69.606 68.868 0.043 0.000 0.941 98 T HN 0.270 8.633 8.240 0.204 0.000 0.487 99 V N 3.126 122.998 119.914 -0.070 0.000 2.837 99 V HA 0.469 4.775 4.120 0.028 -0.169 0.310 99 V C 0.159 176.241 176.094 -0.020 0.000 1.059 99 V CA -2.403 59.857 62.300 -0.066 0.000 1.004 99 V CB 1.484 33.139 31.823 -0.280 0.000 1.045 99 V HN 0.103 8.216 8.190 -0.129 0.000 0.465 100 G N 2.268 111.062 108.800 -0.010 0.000 2.742 100 G HA2 0.408 4.371 3.960 0.005 0.000 0.296 100 G HA3 0.408 4.371 3.960 0.005 0.000 0.296 100 G C -3.333 171.566 174.900 -0.002 0.000 1.436 100 G CA -0.961 44.140 45.100 0.001 0.000 0.928 100 G HN -0.213 8.069 8.290 -0.014 0.000 0.520 101 P HA 0.049 4.469 4.420 0.000 0.000 0.272 101 P C -0.574 176.724 177.300 -0.003 0.000 1.230 101 P CA -0.636 62.465 63.100 0.001 0.000 0.788 101 P CB 1.204 32.908 31.700 0.006 0.000 0.949 102 L N 0.648 121.867 121.223 -0.006 0.000 2.260 102 L HA 0.249 4.584 4.340 -0.009 0.000 0.289 102 L C 0.045 176.912 176.870 -0.005 0.000 1.057 102 L CA -0.119 54.716 54.840 -0.008 0.000 0.811 102 L CB 0.549 42.600 42.059 -0.013 0.000 1.184 102 L HN 0.257 8.484 8.230 -0.005 0.000 0.429 103 G N 5.588 114.386 108.800 -0.004 0.000 2.722 103 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.201 103 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.201 103 G C -0.839 174.059 174.900 -0.004 0.000 1.926 103 G CA -0.108 44.990 45.100 -0.003 0.000 0.872 103 G HN 0.501 8.788 8.290 -0.005 0.000 0.581 104 E N 0.897 121.095 120.200 -0.004 0.000 2.330 104 E HA 0.054 4.401 4.350 -0.004 0.000 0.256 104 E C 0.374 176.970 176.600 -0.006 0.000 1.146 104 E CA -0.753 55.644 56.400 -0.004 0.000 0.945 104 E CB 1.477 31.175 29.700 -0.003 0.000 1.182 104 E HN -0.108 8.250 8.360 -0.003 0.000 0.480 105 G N -1.775 107.021 108.800 -0.006 0.000 2.508 105 G HA2 -0.029 3.925 3.960 -0.009 0.000 0.212 105 G HA3 -0.029 3.926 3.960 -0.008 0.000 0.212 105 G C -0.946 173.949 174.900 -0.007 0.000 1.206 105 G CA 0.038 45.134 45.100 -0.008 0.000 0.822 105 G HN 0.411 8.698 8.290 -0.006 0.000 0.550 106 G N 0.000 108.796 108.800 -0.006 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 106 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 106 G HN 0.000 8.287 8.290 -0.005 0.000 0.925