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 1fwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.308 122.497 120.200 -0.017 0.000 2.230 2 E HA -0.138 4.212 4.350 0.000 0.000 0.206 2 E C -1.012 175.578 176.600 -0.016 0.000 1.309 2 E CA 0.491 56.883 56.400 -0.014 0.000 0.697 2 E CB -1.670 28.023 29.700 -0.013 0.000 1.146 2 E HN 0.478 nan 8.360 nan 0.000 0.363 3 L N 0.920 122.132 121.223 -0.018 0.000 2.410 3 L HA 0.187 4.527 4.340 0.000 0.000 0.273 3 L C 1.390 178.252 176.870 -0.014 0.000 1.144 3 L CA 0.094 54.922 54.840 -0.020 0.000 0.863 3 L CB 0.218 42.263 42.059 -0.023 0.000 1.140 3 L HN 0.275 nan 8.230 nan 0.000 0.463 4 T N 0.220 114.766 114.554 -0.013 0.000 2.788 4 T HA 0.222 4.572 4.350 0.000 0.000 0.287 4 T C -1.805 172.891 174.700 -0.007 0.000 1.007 4 T CA -1.654 60.441 62.100 -0.008 0.000 1.005 4 T CB 1.096 69.959 68.868 -0.007 0.000 1.012 4 T HN 0.317 nan 8.240 nan 0.000 0.530 5 P HA -0.150 nan 4.420 nan 0.000 0.215 5 P C 1.824 179.124 177.300 -0.001 0.000 1.153 5 P CA 1.140 64.240 63.100 -0.001 0.000 0.853 5 P CB -0.054 31.646 31.700 0.001 0.000 0.788 6 R N 0.373 120.873 120.500 -0.001 0.000 2.120 6 R HA -0.124 4.216 4.340 0.000 0.000 0.234 6 R C 1.698 177.995 176.300 -0.005 0.000 1.123 6 R CA 1.582 57.682 56.100 0.000 0.000 0.975 6 R CB -1.152 29.150 30.300 0.002 0.000 0.866 6 R HN 0.229 nan 8.270 nan 0.000 0.446 7 E N 1.090 121.283 120.200 -0.012 0.000 2.072 7 E HA -0.074 4.276 4.350 0.000 0.000 0.190 7 E C 1.915 178.502 176.600 -0.021 0.000 0.982 7 E CA 1.084 57.470 56.400 -0.023 0.000 0.803 7 E CB 0.110 29.791 29.700 -0.030 0.000 0.755 7 E HN 0.389 nan 8.360 nan 0.000 0.453 8 K N 0.627 121.019 120.400 -0.013 0.000 2.148 8 K HA -0.147 4.173 4.320 0.000 0.000 0.204 8 K C 1.730 178.332 176.600 0.004 0.000 1.050 8 K CA 1.187 57.470 56.287 -0.007 0.000 0.942 8 K CB -0.009 32.489 32.500 -0.004 0.000 0.724 8 K HN 0.018 nan 8.250 nan 0.000 0.446 9 D N 1.096 121.500 120.400 0.006 0.000 2.117 9 D HA -0.116 4.524 4.640 0.000 0.000 0.198 9 D C 1.637 177.950 176.300 0.021 0.000 0.982 9 D CA 1.130 55.138 54.000 0.013 0.000 0.828 9 D CB 0.233 41.040 40.800 0.011 0.000 0.967 9 D HN -0.076 nan 8.370 nan 0.000 0.464 10 K N 0.052 120.461 120.400 0.015 0.000 2.283 10 K HA -0.032 4.288 4.320 0.000 0.000 0.202 10 K C 2.209 178.843 176.600 0.055 0.000 1.048 10 K CA 0.188 56.491 56.287 0.027 0.000 0.948 10 K CB -0.216 32.287 32.500 0.005 0.000 0.742 10 K HN 0.328 nan 8.250 nan 0.000 0.458 11 L N 0.720 121.965 121.223 0.037 0.000 2.201 11 L HA -0.114 4.226 4.340 0.000 0.000 0.212 11 L C 2.396 179.343 176.870 0.128 0.000 1.105 11 L CA 0.503 55.384 54.840 0.069 0.000 0.775 11 L CB -0.297 41.775 42.059 0.022 0.000 0.913 11 L HN 0.129 nan 8.230 nan 0.000 0.440 12 L N -0.651 120.619 121.223 0.078 0.000 2.056 12 L HA -0.212 4.128 4.340 0.000 0.000 0.207 12 L C 2.434 179.343 176.870 0.066 0.000 1.078 12 L CA 0.997 55.875 54.840 0.063 0.000 0.749 12 L CB -0.015 42.066 42.059 0.037 0.000 0.901 12 L HN 0.190 nan 8.230 nan 0.000 0.433 13 L N -0.621 120.646 121.223 0.072 0.000 2.027 13 L HA -0.217 4.123 4.340 0.000 0.000 0.206 13 L C 2.246 179.166 176.870 0.082 0.000 1.074 13 L CA 1.871 56.745 54.840 0.058 0.000 0.745 13 L CB -0.902 41.189 42.059 0.053 0.000 0.898 13 L HN 0.346 nan 8.230 nan 0.000 0.433 14 F N 0.137 120.078 119.950 -0.016 0.000 2.095 14 F HA -0.255 4.272 4.527 0.000 0.000 0.298 14 F C 2.239 178.032 175.800 -0.011 0.000 1.104 14 F CA 2.348 60.339 58.000 -0.015 0.000 1.232 14 F CB -0.763 38.226 39.000 -0.018 0.000 0.987 14 F HN 0.111 nan 8.300 nan 0.000 0.475 15 T N 0.599 115.185 114.554 0.053 0.000 2.821 15 T HA -0.112 4.238 4.350 0.000 0.000 0.267 15 T C 2.218 176.856 174.700 -0.104 0.000 1.046 15 T CA 1.208 63.276 62.100 -0.053 0.000 1.139 15 T CB -0.826 68.079 68.868 0.063 0.000 0.871 15 T HN 0.383 nan 8.240 nan 0.000 0.454 16 A N 1.486 124.269 122.820 -0.062 0.000 1.933 16 A HA 0.175 4.495 4.320 0.000 0.000 0.218 16 A C 2.615 180.137 177.584 -0.103 0.000 1.175 16 A CA 1.703 53.701 52.037 -0.065 0.000 0.628 16 A CB -0.981 17.993 19.000 -0.043 0.000 0.814 16 A HN 0.512 nan 8.150 nan 0.000 0.444 17 A N -0.483 122.251 122.820 -0.143 0.000 2.014 17 A HA 0.084 4.404 4.320 0.000 0.000 0.218 17 A C 2.095 179.555 177.584 -0.208 0.000 1.163 17 A CA 1.163 53.103 52.037 -0.161 0.000 0.652 17 A CB -0.465 18.442 19.000 -0.156 0.000 0.808 17 A HN 0.467 nan 8.150 nan 0.000 0.449 18 L N -0.490 120.556 121.223 -0.296 0.000 2.093 18 L HA -0.153 4.187 4.340 0.000 0.000 0.208 18 L C 2.503 179.286 176.870 -0.144 0.000 1.085 18 L CA 1.007 55.691 54.840 -0.261 0.000 0.755 18 L CB -0.555 41.329 42.059 -0.292 0.000 0.904 18 L HN 0.259 nan 8.230 nan 0.000 0.435 19 V N 0.166 120.010 119.914 -0.116 0.000 2.295 19 V HA -0.308 3.812 4.120 0.000 0.000 0.246 19 V C 2.769 178.823 176.094 -0.066 0.000 1.049 19 V CA 1.928 64.184 62.300 -0.074 0.000 1.024 19 V CB -0.998 30.790 31.823 -0.058 0.000 0.648 19 V HN 0.487 nan 8.190 nan 0.000 0.447 20 A N -0.586 122.190 122.820 -0.074 0.000 1.902 20 A HA -0.271 4.049 4.320 0.000 0.000 0.217 20 A C 2.296 179.845 177.584 -0.058 0.000 1.181 20 A CA 1.971 53.971 52.037 -0.062 0.000 0.623 20 A CB -0.561 18.398 19.000 -0.069 0.000 0.818 20 A HN 0.617 nan 8.150 nan 0.000 0.443 21 E N -0.332 119.825 120.200 -0.071 0.000 2.058 21 E HA -0.241 4.109 4.350 0.000 0.000 0.194 21 E C 2.272 178.843 176.600 -0.047 0.000 0.997 21 E CA 1.346 57.710 56.400 -0.060 0.000 0.801 21 E CB -0.090 29.562 29.700 -0.079 0.000 0.746 21 E HN 0.596 nan 8.360 nan 0.000 0.450 22 R N -0.242 120.228 120.500 -0.050 0.000 2.115 22 R HA -0.056 4.284 4.340 0.000 0.000 0.230 22 R C 2.528 178.810 176.300 -0.029 0.000 1.111 22 R CA 1.289 57.367 56.100 -0.037 0.000 0.976 22 R CB -0.062 30.216 30.300 -0.037 0.000 0.870 22 R HN 0.090 nan 8.270 nan 0.000 0.445 23 R N 0.077 120.558 120.500 -0.031 0.000 2.073 23 R HA -0.066 4.274 4.340 0.000 0.000 0.229 23 R C 2.202 178.489 176.300 -0.022 0.000 1.120 23 R CA 0.819 56.904 56.100 -0.024 0.000 0.967 23 R CB -0.358 29.927 30.300 -0.024 0.000 0.862 23 R HN 0.093 nan 8.270 nan 0.000 0.436 24 L N 0.875 122.081 121.223 -0.027 0.000 2.083 24 L HA -0.092 4.248 4.340 0.000 0.000 0.209 24 L C 2.178 179.036 176.870 -0.020 0.000 1.083 24 L CA 1.854 56.679 54.840 -0.025 0.000 0.752 24 L CB -0.493 41.548 42.059 -0.030 0.000 0.899 24 L HN 0.131 nan 8.230 nan 0.000 0.433 25 A N -0.544 122.264 122.820 -0.020 0.000 1.972 25 A HA -0.172 4.148 4.320 0.000 0.000 0.219 25 A C 2.336 179.912 177.584 -0.013 0.000 1.169 25 A CA 1.469 53.497 52.037 -0.016 0.000 0.635 25 A CB -0.526 18.465 19.000 -0.016 0.000 0.810 25 A HN 0.517 nan 8.150 nan 0.000 0.446 26 R N -1.451 119.041 120.500 -0.013 0.000 2.276 26 R HA 0.104 4.444 4.340 0.000 0.000 0.203 26 R C 1.176 177.470 176.300 -0.009 0.000 1.017 26 R CA 0.633 56.727 56.100 -0.011 0.000 1.010 26 R CB -0.143 30.151 30.300 -0.011 0.000 0.900 26 R HN 0.741 nan 8.270 nan 0.000 0.469 27 G N 1.014 109.807 108.800 -0.011 0.000 2.130 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 27 G C -0.011 174.883 174.900 -0.009 0.000 0.999 27 G CA -0.417 44.677 45.100 -0.009 0.000 0.686 27 G HN 0.111 nan 8.290 nan 0.000 0.515 28 L N -0.169 121.048 121.223 -0.010 0.000 2.421 28 L HA 0.463 4.803 4.340 0.000 0.000 0.263 28 L C 0.951 177.815 176.870 -0.009 0.000 1.122 28 L CA -0.594 54.241 54.840 -0.009 0.000 0.804 28 L CB 0.855 42.909 42.059 -0.009 0.000 1.150 28 L HN -0.000 nan 8.230 nan 0.000 0.457 29 K N 2.726 123.122 120.400 -0.006 0.000 2.285 29 K HA 0.383 4.703 4.320 0.000 0.000 0.286 29 K C -0.685 175.913 176.600 -0.003 0.000 1.072 29 K CA -0.363 55.921 56.287 -0.005 0.000 0.913 29 K CB 0.768 33.268 32.500 -0.001 0.000 1.067 29 K HN 0.392 nan 8.250 nan 0.000 0.479 30 L N 3.350 124.569 121.223 -0.008 0.000 2.467 30 L HA 0.003 4.343 4.340 0.000 0.000 0.270 30 L C 0.899 177.773 176.870 0.007 0.000 1.205 30 L CA -0.351 54.484 54.840 -0.009 0.000 0.828 30 L CB -0.069 41.977 42.059 -0.023 0.000 1.101 30 L HN 0.750 nan 8.230 nan 0.000 0.479 31 N N 0.611 119.319 118.700 0.014 0.000 2.566 31 N HA -0.006 4.734 4.740 0.000 0.000 0.299 31 N C 0.656 176.209 175.510 0.072 0.000 1.277 31 N CA -0.367 52.713 53.050 0.050 0.000 0.965 31 N CB 0.002 38.521 38.487 0.053 0.000 1.142 31 N HN 0.558 nan 8.380 nan 0.000 0.596 32 Y N 0.459 120.753 120.300 -0.009 0.000 2.070 32 Y HA 0.021 4.571 4.550 0.000 0.000 0.279 32 Y C -0.902 174.993 175.900 -0.008 0.000 1.134 32 Y CA 2.257 60.352 58.100 -0.008 0.000 1.113 32 Y CB -1.408 37.048 38.460 -0.006 0.000 0.981 32 Y HN 0.476 nan 8.280 nan 0.000 0.487 33 P HA -0.170 nan 4.420 nan 0.000 0.217 33 P C 0.867 178.048 177.300 -0.197 0.000 1.150 33 P CA 2.133 65.066 63.100 -0.278 0.000 0.832 33 P CB -0.066 31.591 31.700 -0.071 0.000 0.787 34 E N 0.011 120.144 120.200 -0.113 0.000 2.077 34 E HA -0.096 4.254 4.350 0.000 0.000 0.193 34 E C 2.314 178.852 176.600 -0.103 0.000 0.989 34 E CA 1.247 57.594 56.400 -0.087 0.000 0.800 34 E CB -0.361 29.308 29.700 -0.052 0.000 0.746 34 E HN 0.225 nan 8.360 nan 0.000 0.452 35 S N 0.357 115.988 115.700 -0.115 0.000 2.355 35 S HA -0.121 4.349 4.470 0.000 0.000 0.222 35 S C 2.221 176.743 174.600 -0.131 0.000 1.031 35 S CA 0.877 59.014 58.200 -0.104 0.000 0.993 35 S CB -0.137 63.018 63.200 -0.075 0.000 0.859 35 S HN 0.054 nan 8.310 nan 0.000 0.453 36 V N 2.096 121.879 119.914 -0.219 0.000 2.343 36 V HA -0.216 3.904 4.120 0.000 0.000 0.247 36 V C 2.626 178.646 176.094 -0.123 0.000 1.051 36 V CA 1.758 63.937 62.300 -0.202 0.000 1.036 36 V CB -1.203 30.415 31.823 -0.342 0.000 0.654 36 V HN 0.538 nan 8.190 nan 0.000 0.451 37 A N -0.441 122.305 122.820 -0.124 0.000 1.898 37 A HA -0.177 4.143 4.320 0.000 0.000 0.216 37 A C 2.165 179.720 177.584 -0.049 0.000 1.181 37 A CA 1.988 53.978 52.037 -0.077 0.000 0.620 37 A CB -0.543 18.407 19.000 -0.083 0.000 0.819 37 A HN 0.440 nan 8.150 nan 0.000 0.442 38 L N -0.050 121.139 121.223 -0.056 0.000 2.017 38 L HA -0.108 4.232 4.340 0.000 0.000 0.208 38 L C 2.294 179.173 176.870 0.015 0.000 1.073 38 L CA 1.794 56.615 54.840 -0.032 0.000 0.745 38 L CB -0.329 41.700 42.059 -0.051 0.000 0.894 38 L HN 0.446 nan 8.230 nan 0.000 0.432 39 I N -1.562 119.004 120.570 -0.007 0.000 2.315 39 I HA -0.259 3.911 4.170 0.000 0.000 0.248 39 I C 2.374 178.559 176.117 0.114 0.000 1.117 39 I CA 1.121 62.440 61.300 0.030 0.000 1.404 39 I CB -0.421 37.564 38.000 -0.025 0.000 1.071 39 I HN 0.178 nan 8.210 nan 0.000 0.419 40 S N 0.927 116.659 115.700 0.054 0.000 2.356 40 S HA -0.179 4.291 4.470 0.000 0.000 0.223 40 S C 2.287 176.933 174.600 0.076 0.000 1.032 40 S CA 1.457 59.690 58.200 0.055 0.000 1.005 40 S CB -0.406 62.803 63.200 0.016 0.000 0.867 40 S HN 0.546 nan 8.310 nan 0.000 0.449 41 A N 0.775 123.640 122.820 0.075 0.000 1.972 41 A HA -0.060 4.260 4.320 0.000 0.000 0.219 41 A C 1.878 179.525 177.584 0.105 0.000 1.169 41 A CA 1.316 53.404 52.037 0.085 0.000 0.635 41 A CB -0.800 18.233 19.000 0.054 0.000 0.810 41 A HN 0.521 nan 8.150 nan 0.000 0.446 42 F N 0.698 120.646 119.950 -0.004 0.000 2.102 42 F HA -0.155 4.372 4.527 0.000 0.000 0.298 42 F C 1.873 177.672 175.800 -0.002 0.000 1.105 42 F CA 1.813 59.812 58.000 -0.001 0.000 1.239 42 F CB -0.232 38.767 39.000 -0.002 0.000 0.991 42 F HN 0.180 nan 8.300 nan 0.000 0.474 43 I N 0.036 120.624 120.570 0.030 0.000 2.226 43 I HA -0.347 3.823 4.170 0.000 0.000 0.245 43 I C 2.469 178.484 176.117 -0.169 0.000 1.100 43 I CA 1.476 62.730 61.300 -0.076 0.000 1.374 43 I CB -0.472 37.578 38.000 0.083 0.000 1.057 43 I HN 0.214 nan 8.210 nan 0.000 0.413 44 M N -0.130 119.405 119.600 -0.108 0.000 2.149 44 M HA -0.197 4.283 4.480 0.000 0.000 0.261 44 M C 2.121 178.298 176.300 -0.205 0.000 1.064 44 M CA 1.555 56.769 55.300 -0.144 0.000 1.102 44 M CB -0.436 32.131 32.600 -0.055 0.000 1.369 44 M HN 0.166 nan 8.290 nan 0.000 0.408 45 E N 0.072 120.161 120.200 -0.186 0.000 2.152 45 E HA -0.050 4.300 4.350 0.000 0.000 0.192 45 E C 2.140 178.576 176.600 -0.274 0.000 0.983 45 E CA 1.234 57.519 56.400 -0.192 0.000 0.818 45 E CB -0.548 29.070 29.700 -0.136 0.000 0.758 45 E HN 0.581 nan 8.360 nan 0.000 0.467 46 G N 1.406 109.977 108.800 -0.382 0.000 2.418 46 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 46 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 46 G C 1.743 176.458 174.900 -0.308 0.000 1.158 46 G CA 1.228 46.113 45.100 -0.357 0.000 0.771 46 G HN 0.392 nan 8.290 nan 0.000 0.545 47 A N 0.634 123.162 122.820 -0.486 0.000 1.930 47 A HA 0.020 4.340 4.320 0.000 0.000 0.217 47 A C 2.330 179.623 177.584 -0.485 0.000 1.175 47 A CA 2.036 53.545 52.037 -0.880 0.000 0.627 47 A CB -0.362 17.697 19.000 -1.569 0.000 0.815 47 A HN 0.306 nan 8.150 nan 0.000 0.443 48 R N 0.516 120.818 120.500 -0.330 0.000 2.120 48 R HA -0.104 4.236 4.340 0.000 0.000 0.234 48 R C 0.994 177.208 176.300 -0.143 0.000 1.123 48 R CA 1.851 57.830 56.100 -0.203 0.000 0.975 48 R CB -0.597 29.607 30.300 -0.160 0.000 0.866 48 R HN 0.446 nan 8.270 nan 0.000 0.446 49 D N -1.184 119.129 120.400 -0.144 0.000 2.269 49 D HA 0.073 4.713 4.640 0.000 0.000 0.208 49 D C 0.881 177.146 176.300 -0.057 0.000 0.963 49 D CA 1.496 55.441 54.000 -0.091 0.000 0.864 49 D CB 0.151 40.895 40.800 -0.094 0.000 0.936 49 D HN 0.480 nan 8.370 nan 0.000 0.505 50 G N 0.557 109.322 108.800 -0.059 0.000 2.138 50 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 50 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 50 G C 0.226 175.170 174.900 0.074 0.000 0.998 50 G CA -0.332 44.778 45.100 0.018 0.000 0.668 50 G HN 0.244 nan 8.290 nan 0.000 0.516 51 K N 1.155 121.591 120.400 0.061 0.000 2.258 51 K HA 0.469 4.789 4.320 0.000 0.000 0.264 51 K C 1.248 177.994 176.600 0.243 0.000 1.007 51 K CA 0.415 56.765 56.287 0.105 0.000 0.941 51 K CB 0.765 33.299 32.500 0.057 0.000 0.966 51 K HN 0.500 nan 8.250 nan 0.000 0.480 52 S N 0.085 115.879 115.700 0.157 0.000 2.614 52 S HA 0.057 4.527 4.470 0.000 0.000 0.265 52 S C 1.403 176.057 174.600 0.091 0.000 1.303 52 S CA -0.949 57.310 58.200 0.097 0.000 1.000 52 S CB 1.190 64.408 63.200 0.030 0.000 0.935 52 S HN 0.333 nan 8.310 nan 0.000 0.551 53 V N 1.834 121.671 119.914 -0.128 0.000 2.295 53 V HA -0.180 3.940 4.120 0.000 0.000 0.246 53 V C 2.966 179.060 176.094 -0.001 0.000 1.049 53 V CA 2.382 64.602 62.300 -0.132 0.000 1.024 53 V CB -1.749 29.897 31.823 -0.294 0.000 0.648 53 V HN 1.032 nan 8.190 nan 0.000 0.447 54 A N -0.332 122.482 122.820 -0.009 0.000 1.908 54 A HA -0.246 4.074 4.320 0.000 0.000 0.218 54 A C 2.480 180.099 177.584 0.058 0.000 1.181 54 A CA 2.491 54.542 52.037 0.023 0.000 0.627 54 A CB -0.762 18.246 19.000 0.014 0.000 0.818 54 A HN 0.536 nan 8.150 nan 0.000 0.445 55 S N -0.140 115.602 115.700 0.070 0.000 2.368 55 S HA -0.076 4.394 4.470 0.000 0.000 0.225 55 S C 1.816 176.492 174.600 0.127 0.000 1.030 55 S CA 1.462 59.718 58.200 0.094 0.000 0.999 55 S CB -0.454 62.798 63.200 0.088 0.000 0.844 55 S HN 0.505 nan 8.310 nan 0.000 0.459 56 L N 0.933 122.239 121.223 0.139 0.000 2.093 56 L HA -0.048 4.292 4.340 0.000 0.000 0.208 56 L C 2.457 179.422 176.870 0.159 0.000 1.085 56 L CA 0.990 55.932 54.840 0.170 0.000 0.755 56 L CB -0.567 41.600 42.059 0.180 0.000 0.904 56 L HN 0.332 nan 8.230 nan 0.000 0.435 57 M N -0.619 119.049 119.600 0.114 0.000 2.267 57 M HA -0.225 4.255 4.480 0.000 0.000 0.263 57 M C 2.088 178.440 176.300 0.088 0.000 1.063 57 M CA 1.518 56.869 55.300 0.085 0.000 1.090 57 M CB -0.249 32.392 32.600 0.069 0.000 1.392 57 M HN 0.200 nan 8.290 nan 0.000 0.422 58 E N 0.774 121.042 120.200 0.113 0.000 2.079 58 E HA -0.072 4.278 4.350 0.000 0.000 0.191 58 E C 1.588 178.295 176.600 0.178 0.000 0.961 58 E CA 1.160 57.637 56.400 0.128 0.000 0.823 58 E CB -0.066 29.718 29.700 0.140 0.000 0.789 58 E HN 0.402 nan 8.360 nan 0.000 0.459 59 E N -0.115 120.226 120.200 0.235 0.000 2.160 59 E HA -0.145 4.205 4.350 0.000 0.000 0.195 59 E C 1.867 178.598 176.600 0.219 0.000 0.991 59 E CA 0.914 57.502 56.400 0.313 0.000 0.810 59 E CB -0.307 29.627 29.700 0.391 0.000 0.742 59 E HN 0.451 nan 8.360 nan 0.000 0.466 60 G N 0.973 109.893 108.800 0.199 0.000 2.498 60 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 60 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 60 G C 1.358 176.199 174.900 -0.100 0.000 1.119 60 G CA 0.120 45.269 45.100 0.082 0.000 0.766 60 G HN 0.149 nan 8.290 nan 0.000 0.552 61 R N -0.203 120.186 120.500 -0.184 0.000 2.313 61 R HA 0.129 4.469 4.340 0.000 0.000 0.199 61 R C 0.429 176.379 176.300 -0.582 0.000 0.958 61 R CA 0.240 56.122 56.100 -0.363 0.000 1.047 61 R CB 0.102 30.154 30.300 -0.414 0.000 0.955 61 R HN 0.384 nan 8.270 nan 0.000 0.481 62 H N -0.856 118.156 119.070 -0.097 0.000 2.567 62 H HA 0.165 4.721 4.556 0.000 0.000 0.267 62 H C 1.238 176.444 175.328 -0.204 0.000 1.148 62 H CA -0.106 55.874 56.048 -0.113 0.000 1.031 62 H CB 0.854 30.574 29.762 -0.071 0.000 1.691 62 H HN -0.066 nan 8.280 nan 0.000 0.588 63 V N 0.288 120.063 119.914 -0.232 0.000 2.446 63 V HA 0.031 4.151 4.120 0.000 0.000 0.244 63 V C 0.974 176.965 176.094 -0.172 0.000 1.039 63 V CA 1.119 63.221 62.300 -0.329 0.000 1.045 63 V CB 0.328 31.864 31.823 -0.479 0.000 0.681 63 V HN 0.123 nan 8.190 nan 0.000 0.459 64 L N -0.021 121.127 121.223 -0.125 0.000 2.388 64 L HA 0.560 4.900 4.340 0.000 0.000 0.264 64 L C -0.161 176.677 176.870 -0.053 0.000 0.998 64 L CA -0.318 54.475 54.840 -0.077 0.000 0.817 64 L CB 2.417 44.433 42.059 -0.071 0.000 1.338 64 L HN 0.211 nan 8.230 nan 0.000 0.414 65 T N -2.607 111.928 114.554 -0.031 0.000 2.949 65 T HA 0.359 4.709 4.350 0.000 0.000 0.287 65 T C 0.801 175.493 174.700 -0.013 0.000 1.034 65 T CA -0.767 61.323 62.100 -0.017 0.000 1.018 65 T CB 1.919 70.785 68.868 -0.003 0.000 1.135 65 T HN 0.632 nan 8.240 nan 0.000 0.532 66 R N 0.607 121.103 120.500 -0.007 0.000 2.159 66 R HA -0.119 4.221 4.340 0.000 0.000 0.237 66 R C 2.056 178.355 176.300 -0.002 0.000 1.131 66 R CA 1.860 57.959 56.100 -0.002 0.000 0.982 66 R CB -0.163 30.137 30.300 0.001 0.000 0.868 66 R HN 0.869 nan 8.270 nan 0.000 0.453 67 E N -0.245 119.953 120.200 -0.003 0.000 2.502 67 E HA -0.155 4.195 4.350 0.000 0.000 0.194 67 E C 0.725 177.322 176.600 -0.005 0.000 1.062 67 E CA 0.626 57.025 56.400 -0.003 0.000 0.867 67 E CB 0.230 29.929 29.700 -0.002 0.000 0.888 67 E HN 0.529 nan 8.360 nan 0.000 0.510 68 Q N 0.854 120.649 119.800 -0.009 0.000 2.247 68 Q HA 0.160 4.500 4.340 0.000 0.000 0.211 68 Q C 0.614 176.608 176.000 -0.011 0.000 0.861 68 Q CA 0.042 55.838 55.803 -0.012 0.000 0.949 68 Q CB 1.505 30.232 28.738 -0.019 0.000 1.115 68 Q HN 0.250 nan 8.270 nan 0.000 0.507 69 V N -3.355 116.556 119.914 -0.005 0.000 3.046 69 V HA 0.534 4.654 4.120 0.000 0.000 0.316 69 V C -0.122 175.977 176.094 0.008 0.000 1.104 69 V CA -1.348 60.953 62.300 0.001 0.000 1.006 69 V CB 1.733 33.559 31.823 0.005 0.000 1.058 69 V HN 0.016 nan 8.190 nan 0.000 0.440 70 M N 1.477 121.086 119.600 0.015 0.000 2.207 70 M HA 0.294 4.774 4.480 0.000 0.000 0.311 70 M C 0.484 176.794 176.300 0.016 0.000 1.127 70 M CA 0.221 55.531 55.300 0.015 0.000 1.181 70 M CB 0.226 32.839 32.600 0.021 0.000 1.409 70 M HN 0.938 nan 8.290 nan 0.000 0.461 71 E N 0.198 120.405 120.200 0.011 0.000 2.414 71 E HA 0.145 4.495 4.350 0.000 0.000 0.263 71 E C 0.914 177.520 176.600 0.010 0.000 1.000 71 E CA 0.911 57.316 56.400 0.009 0.000 0.914 71 E CB 0.302 30.004 29.700 0.004 0.000 0.948 71 E HN 0.788 nan 8.360 nan 0.000 0.444 72 G N 2.653 111.458 108.800 0.009 0.000 2.284 72 G HA2 -0.340 3.620 3.960 0.000 0.000 0.247 72 G HA3 -0.340 3.620 3.960 0.000 0.000 0.247 72 G C 0.945 175.856 174.900 0.017 0.000 1.012 72 G CA 0.286 45.389 45.100 0.005 0.000 0.618 72 G HN 0.491 nan 8.290 nan 0.000 0.521 73 V N 2.098 122.034 119.914 0.036 0.000 2.295 73 V HA -0.124 3.996 4.120 0.000 0.000 0.246 73 V C 0.760 176.899 176.094 0.075 0.000 1.049 73 V CA 2.866 65.212 62.300 0.076 0.000 1.024 73 V CB -1.115 30.759 31.823 0.085 0.000 0.648 73 V HN 0.412 nan 8.190 nan 0.000 0.447 74 P HA -0.145 nan 4.420 nan 0.000 0.218 74 P C 1.350 178.673 177.300 0.037 0.000 1.148 74 P CA 1.274 64.395 63.100 0.035 0.000 0.822 74 P CB 0.007 31.717 31.700 0.018 0.000 0.784 75 E N -1.727 118.490 120.200 0.028 0.000 2.358 75 E HA 0.023 4.373 4.350 0.000 0.000 0.195 75 E C 1.716 178.327 176.600 0.018 0.000 1.010 75 E CA 0.792 57.203 56.400 0.019 0.000 0.856 75 E CB -0.655 29.049 29.700 0.005 0.000 0.795 75 E HN 0.284 nan 8.360 nan 0.000 0.504 76 M N -0.251 119.366 119.600 0.027 0.000 2.558 76 M HA 0.135 4.615 4.480 0.000 0.000 0.255 76 M C 0.015 176.385 176.300 0.115 0.000 1.113 76 M CA 0.645 55.945 55.300 -0.000 0.000 1.097 76 M CB 0.536 33.088 32.600 -0.081 0.000 1.426 76 M HN -0.057 nan 8.290 nan 0.000 0.488 77 I N 1.400 122.049 120.570 0.133 0.000 2.697 77 I HA 0.168 4.338 4.170 0.000 0.000 0.279 77 I C -1.666 174.497 176.117 0.077 0.000 1.171 77 I CA -1.340 60.044 61.300 0.140 0.000 1.135 77 I CB 0.790 38.864 38.000 0.123 0.000 1.445 77 I HN -0.085 nan 8.210 nan 0.000 0.541 78 P HA -0.073 nan 4.420 nan 0.000 0.223 78 P C -0.450 176.894 177.300 0.072 0.000 1.151 78 P CA 1.249 64.388 63.100 0.066 0.000 0.787 78 P CB -0.044 31.695 31.700 0.064 0.000 0.788 79 D N -2.300 118.127 120.400 0.044 0.000 2.694 79 D HA 0.472 5.112 4.640 0.000 0.000 0.260 79 D C -1.239 175.047 176.300 -0.024 0.000 1.250 79 D CA -0.768 53.223 54.000 -0.015 0.000 0.763 79 D CB 0.346 41.105 40.800 -0.069 0.000 1.311 79 D HN -0.180 nan 8.370 nan 0.000 0.420 80 I N 0.112 120.646 120.570 -0.060 0.000 2.582 80 I HA 0.362 4.532 4.170 0.000 0.000 0.292 80 I C -0.986 175.103 176.117 -0.048 0.000 1.066 80 I CA -0.640 60.637 61.300 -0.037 0.000 1.053 80 I CB 2.038 40.022 38.000 -0.026 0.000 1.241 80 I HN 0.322 nan 8.210 nan 0.000 0.421 81 Q N 4.663 124.449 119.800 -0.024 0.000 2.347 81 Q HA 0.777 5.117 4.340 0.000 0.000 0.271 81 Q C -1.528 174.479 176.000 0.011 0.000 1.064 81 Q CA -0.711 55.085 55.803 -0.013 0.000 0.800 81 Q CB 3.723 32.452 28.738 -0.015 0.000 1.304 81 Q HN 0.429 nan 8.270 nan 0.000 0.438 82 V N 1.402 121.334 119.914 0.030 0.000 3.077 82 V HA 0.388 4.508 4.120 0.000 0.000 0.299 82 V C -1.745 174.390 176.094 0.068 0.000 1.276 82 V CA -0.415 61.909 62.300 0.040 0.000 0.993 82 V CB 2.490 34.335 31.823 0.037 0.000 1.076 82 V HN 0.803 nan 8.190 nan 0.000 0.434 83 E N 3.220 123.458 120.200 0.064 0.000 2.244 83 E HA 0.866 5.216 4.350 0.000 0.000 0.266 83 E C -0.650 175.992 176.600 0.070 0.000 0.914 83 E CA -0.611 55.848 56.400 0.098 0.000 0.794 83 E CB 2.396 32.141 29.700 0.075 0.000 1.210 83 E HN 1.063 nan 8.360 nan 0.000 0.414 84 A N 1.012 123.892 122.820 0.100 0.000 2.610 84 A HA 0.490 4.810 4.320 0.000 0.000 0.291 84 A C -0.892 176.697 177.584 0.008 0.000 1.086 84 A CA -0.766 51.251 52.037 -0.033 0.000 0.677 84 A CB 1.662 20.536 19.000 -0.210 0.000 1.278 84 A HN 0.423 nan 8.150 nan 0.000 0.414 85 T N 2.084 116.601 114.554 -0.062 0.000 2.776 85 T HA 0.455 4.805 4.350 0.000 0.000 0.292 85 T C -0.346 174.320 174.700 -0.056 0.000 0.921 85 T CA 0.713 62.815 62.100 0.002 0.000 1.038 85 T CB -1.030 67.827 68.868 -0.018 0.000 0.910 85 T HN 0.310 nan 8.240 nan 0.000 0.536 86 F N 3.351 123.289 119.950 -0.020 0.000 2.362 86 F HA 0.302 4.829 4.527 0.000 0.000 0.311 86 F C -1.030 174.759 175.800 -0.018 0.000 1.161 86 F CA -2.363 55.624 58.000 -0.021 0.000 1.085 86 F CB 0.315 39.305 39.000 -0.017 0.000 1.311 86 F HN 0.342 nan 8.300 nan 0.000 0.524 87 P HA -0.151 nan 4.420 nan 0.000 0.219 87 P C 0.130 177.479 177.300 0.082 0.000 1.146 87 P CA 1.410 64.564 63.100 0.090 0.000 0.808 87 P CB -0.017 31.728 31.700 0.075 0.000 0.779 88 D N -1.470 118.994 120.400 0.107 0.000 2.587 88 D HA 0.275 4.915 4.640 0.000 0.000 0.233 88 D C 0.891 177.228 176.300 0.062 0.000 1.213 88 D CA -0.183 53.852 54.000 0.059 0.000 0.827 88 D CB -0.450 40.363 40.800 0.023 0.000 1.006 88 D HN 0.121 nan 8.370 nan 0.000 0.490 89 G N 0.093 108.949 108.800 0.094 0.000 2.660 89 G HA2 -0.167 3.793 3.960 0.000 0.000 0.247 89 G HA3 -0.167 3.793 3.960 0.000 0.000 0.247 89 G C -0.510 174.477 174.900 0.144 0.000 1.328 89 G CA -0.485 44.666 45.100 0.086 0.000 0.884 89 G HN 0.244 nan 8.290 nan 0.000 0.531 90 S N 1.429 117.194 115.700 0.108 0.000 2.533 90 S HA 0.543 5.013 4.470 0.000 0.000 0.282 90 S C 0.242 174.913 174.600 0.118 0.000 1.304 90 S CA -0.033 58.250 58.200 0.138 0.000 1.063 90 S CB 0.988 64.235 63.200 0.078 0.000 0.881 90 S HN 0.651 nan 8.310 nan 0.000 0.493 91 K N 1.456 121.970 120.400 0.189 0.000 2.508 91 K HA 0.447 4.767 4.320 0.000 0.000 0.260 91 K C -1.208 175.453 176.600 0.102 0.000 0.949 91 K CA -0.881 55.412 56.287 0.010 0.000 0.834 91 K CB 2.019 34.287 32.500 -0.386 0.000 1.365 91 K HN 0.452 nan 8.250 nan 0.000 0.437 92 L N 1.330 122.565 121.223 0.020 0.000 2.282 92 L HA 0.416 4.756 4.340 0.000 0.000 0.288 92 L C -1.110 175.779 176.870 0.033 0.000 1.033 92 L CA -0.452 54.416 54.840 0.046 0.000 0.807 92 L CB 1.460 43.530 42.059 0.018 0.000 1.209 92 L HN 0.307 nan 8.230 nan 0.000 0.423 93 V N 4.284 124.246 119.914 0.079 0.000 2.398 93 V HA 0.531 4.651 4.120 0.000 0.000 0.286 93 V C 0.039 176.141 176.094 0.014 0.000 1.026 93 V CA -0.378 61.963 62.300 0.068 0.000 0.868 93 V CB 1.568 33.480 31.823 0.149 0.000 0.982 93 V HN 0.875 nan 8.190 nan 0.000 0.443 94 T N 4.501 119.035 114.554 -0.033 0.000 2.786 94 T HA 0.511 4.861 4.350 0.000 0.000 0.283 94 T C -0.409 174.177 174.700 -0.190 0.000 0.992 94 T CA -0.360 61.657 62.100 -0.137 0.000 0.954 94 T CB 1.458 70.214 68.868 -0.186 0.000 0.934 94 T HN 0.337 nan 8.240 nan 0.000 0.440 95 V N 5.310 125.111 119.914 -0.189 0.000 2.334 95 V HA 0.303 4.423 4.120 0.000 0.000 0.281 95 V C 0.089 176.067 176.094 -0.194 0.000 1.016 95 V CA -0.977 61.246 62.300 -0.128 0.000 0.832 95 V CB 0.414 32.213 31.823 -0.040 0.000 0.999 95 V HN 0.833 nan 8.190 nan 0.000 0.439 96 H N 4.854 123.925 119.070 0.003 0.000 2.610 96 H HA 0.246 4.802 4.556 0.000 0.000 0.336 96 H C 0.550 175.869 175.328 -0.015 0.000 1.087 96 H CA -0.162 55.886 56.048 -0.001 0.000 1.405 96 H CB 0.747 30.509 29.762 0.001 0.000 1.460 96 H HN 0.669 nan 8.280 nan 0.000 0.538 97 N N 2.636 121.398 118.700 0.103 0.000 2.678 97 N HA -0.147 4.593 4.740 0.000 0.000 0.268 97 N C -1.682 173.826 175.510 -0.004 0.000 1.010 97 N CA 0.220 53.297 53.050 0.044 0.000 0.784 97 N CB -0.514 37.997 38.487 0.041 0.000 0.905 97 N HN 0.584 nan 8.380 nan 0.000 0.552 98 P HA -0.109 nan 4.420 nan 0.000 0.218 98 P C 0.661 177.914 177.300 -0.079 0.000 1.148 98 P CA 1.154 64.217 63.100 -0.062 0.000 0.822 98 P CB 0.417 32.087 31.700 -0.051 0.000 0.784 99 I N 1.350 121.893 120.570 -0.044 0.000 2.339 99 I HA 0.339 4.509 4.170 0.000 0.000 0.290 99 I C 0.643 176.745 176.117 -0.025 0.000 0.994 99 I CA -1.013 60.264 61.300 -0.039 0.000 1.191 99 I CB 1.284 39.272 38.000 -0.020 0.000 1.343 99 I HN -0.151 nan 8.210 nan 0.000 0.458 100 I N 0.000 120.553 120.570 -0.028 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 100 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494