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 1j1o_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKF DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 1 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 2 I N 1.012 121.551 120.570 -0.052 0.000 2.471 2 I HA 0.172 4.343 4.170 0.002 0.000 0.286 2 I C 0.087 176.181 176.117 -0.039 0.000 1.079 2 I CA -0.342 60.938 61.300 -0.034 0.000 1.398 2 I CB 0.697 38.675 38.000 -0.035 0.000 1.403 2 I HN -0.032 nan 8.210 nan 0.000 0.530 3 V N 8.049 127.953 119.914 -0.016 0.000 2.394 3 V HA 0.349 4.470 4.120 0.002 0.000 0.282 3 V C 0.151 176.248 176.094 0.004 0.000 1.031 3 V CA -0.548 61.748 62.300 -0.007 0.000 0.881 3 V CB 1.489 33.315 31.823 0.005 0.000 0.982 3 V HN 0.459 nan 8.190 nan 0.000 0.451 4 L N 4.554 125.779 121.223 0.003 0.000 2.296 4 L HA 0.556 4.897 4.340 0.002 0.000 0.286 4 L C 0.041 176.937 176.870 0.044 0.000 1.023 4 L CA -0.171 54.675 54.840 0.010 0.000 0.812 4 L CB 1.821 43.860 42.059 -0.033 0.000 1.223 4 L HN 0.568 nan 8.230 nan 0.000 0.421 5 T N 2.753 117.343 114.554 0.060 0.000 2.770 5 T HA 0.377 4.728 4.350 0.002 0.000 0.283 5 T C -0.365 174.393 174.700 0.097 0.000 0.988 5 T CA -0.561 61.584 62.100 0.074 0.000 0.957 5 T CB 1.457 70.364 68.868 0.065 0.000 0.930 5 T HN 0.478 nan 8.240 nan 0.000 0.443 6 Q N 1.849 121.713 119.800 0.107 0.000 2.274 6 Q HA 0.710 5.051 4.340 0.002 0.000 0.260 6 Q C -0.459 175.610 176.000 0.115 0.000 0.974 6 Q CA -0.810 55.075 55.803 0.138 0.000 0.876 6 Q CB 1.812 30.645 28.738 0.157 0.000 1.297 6 Q HN 0.809 nan 8.270 nan 0.000 0.446 7 S N 0.963 116.737 115.700 0.123 0.000 2.537 7 S HA 0.671 5.142 4.470 0.002 0.000 0.270 7 S C -2.878 171.771 174.600 0.082 0.000 1.142 7 S CA -1.350 56.903 58.200 0.088 0.000 0.870 7 S CB 2.041 65.285 63.200 0.073 0.000 1.112 7 S HN 0.347 nan 8.310 nan 0.000 0.466 8 P HA 0.372 nan 4.420 nan 0.000 0.276 8 P C 0.783 178.113 177.300 0.050 0.000 1.261 8 P CA -0.402 62.725 63.100 0.046 0.000 0.800 8 P CB 0.812 32.531 31.700 0.032 0.000 1.066 9 A N 1.182 124.027 122.820 0.043 0.000 1.969 9 A HA 0.025 4.346 4.320 0.002 0.000 0.218 9 A C 1.126 178.730 177.584 0.034 0.000 1.169 9 A CA 1.905 53.966 52.037 0.040 0.000 0.635 9 A CB -1.177 17.845 19.000 0.035 0.000 0.810 9 A HN 0.748 nan 8.150 nan 0.000 0.445 10 T N -3.401 111.172 114.554 0.032 0.000 2.909 10 T HA 0.622 4.973 4.350 0.002 0.000 0.299 10 T C -1.040 173.678 174.700 0.031 0.000 1.073 10 T CA -0.581 61.538 62.100 0.032 0.000 0.999 10 T CB 1.533 70.414 68.868 0.022 0.000 1.098 10 T HN 0.481 nan 8.240 nan 0.000 0.477 11 L N 1.638 122.885 121.223 0.040 0.000 2.516 11 L HA 0.647 4.988 4.340 0.002 0.000 0.267 11 L C -1.062 175.838 176.870 0.050 0.000 0.957 11 L CA -0.431 54.430 54.840 0.036 0.000 0.860 11 L CB 2.112 44.187 42.059 0.027 0.000 1.265 11 L HN 0.883 nan 8.230 nan 0.000 0.403 12 S N 3.415 119.134 115.700 0.032 0.000 2.462 12 S HA 0.738 5.209 4.470 0.002 0.000 0.294 12 S C -0.806 173.824 174.600 0.049 0.000 1.144 12 S CA -0.477 57.739 58.200 0.026 0.000 1.088 12 S CB 1.959 65.153 63.200 -0.010 0.000 1.009 12 S HN 0.460 nan 8.310 nan 0.000 0.484 13 V N 2.854 122.831 119.914 0.104 0.000 3.049 13 V HA 0.602 4.723 4.120 0.002 0.000 0.309 13 V C -0.746 175.446 176.094 0.162 0.000 1.148 13 V CA -0.471 61.898 62.300 0.114 0.000 0.990 13 V CB 2.591 34.480 31.823 0.111 0.000 1.039 13 V HN 0.852 nan 8.190 nan 0.000 0.430 14 T N 6.597 121.214 114.554 0.105 0.000 2.806 14 T HA 0.459 4.810 4.350 0.002 0.000 0.290 14 T C -2.736 172.035 174.700 0.118 0.000 0.966 14 T CA -0.887 61.279 62.100 0.111 0.000 1.060 14 T CB 1.390 70.289 68.868 0.052 0.000 0.927 14 T HN 0.582 nan 8.240 nan 0.000 0.485 15 P HA 0.158 nan 4.420 nan 0.000 0.263 15 P C 1.051 178.358 177.300 0.013 0.000 1.175 15 P CA 1.110 64.254 63.100 0.072 0.000 0.761 15 P CB 0.283 32.042 31.700 0.098 0.000 0.794 16 G N 1.754 110.533 108.800 -0.035 0.000 2.259 16 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 16 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 16 G C 0.304 175.175 174.900 -0.048 0.000 1.001 16 G CA -0.456 44.619 45.100 -0.041 0.000 0.627 16 G HN 0.537 nan 8.290 nan 0.000 0.501 17 N N 0.871 119.548 118.700 -0.039 0.000 2.495 17 N HA 0.635 5.376 4.740 0.002 0.000 0.280 17 N C -0.171 175.293 175.510 -0.076 0.000 1.168 17 N CA 0.150 53.174 53.050 -0.044 0.000 0.978 17 N CB 1.479 39.954 38.487 -0.019 0.000 1.191 17 N HN 0.254 nan 8.380 nan 0.000 0.497 18 S N -0.132 115.519 115.700 -0.081 0.000 2.651 18 S HA 0.694 5.164 4.470 0.002 0.000 0.291 18 S C 0.059 174.596 174.600 -0.104 0.000 1.141 18 S CA -0.772 57.361 58.200 -0.113 0.000 1.027 18 S CB 1.401 64.535 63.200 -0.108 0.000 1.043 18 S HN 0.415 nan 8.310 nan 0.000 0.530 19 V N -0.960 118.871 119.914 -0.139 0.000 3.159 19 V HA 0.914 5.035 4.120 0.002 0.000 0.308 19 V C -0.741 175.258 176.094 -0.157 0.000 1.190 19 V CA -0.691 61.532 62.300 -0.128 0.000 1.037 19 V CB 1.932 33.679 31.823 -0.127 0.000 1.060 19 V HN 0.698 nan 8.190 nan 0.000 0.437 20 S N 2.326 117.947 115.700 -0.131 0.000 2.571 20 S HA 0.792 5.263 4.470 0.002 0.000 0.284 20 S C -0.850 173.676 174.600 -0.123 0.000 1.128 20 S CA -0.619 57.496 58.200 -0.142 0.000 0.970 20 S CB 1.348 64.494 63.200 -0.091 0.000 1.039 20 S HN 0.761 nan 8.310 nan 0.000 0.485 21 L N 2.151 123.267 121.223 -0.178 0.000 2.329 21 L HA 0.649 4.990 4.340 0.002 0.000 0.279 21 L C 0.204 177.111 176.870 0.062 0.000 1.014 21 L CA -0.654 54.133 54.840 -0.088 0.000 0.814 21 L CB 1.860 43.812 42.059 -0.178 0.000 1.257 21 L HN 0.578 nan 8.230 nan 0.000 0.424 22 S N 1.676 117.484 115.700 0.180 0.000 2.525 22 S HA 0.546 5.017 4.470 0.002 0.000 0.290 22 S C -0.842 173.987 174.600 0.382 0.000 1.152 22 S CA -0.448 57.913 58.200 0.269 0.000 1.072 22 S CB 1.350 64.644 63.200 0.157 0.000 1.027 22 S HN 0.749 nan 8.310 nan 0.000 0.500 23 c N 5.714 124.561 118.600 0.413 0.000 2.505 23 c HA 0.702 5.273 4.570 0.002 0.000 0.342 23 c C -0.893 173.363 174.090 0.277 0.000 1.121 23 c CA -0.566 55.924 56.329 0.269 0.000 1.306 23 c CB -0.097 42.444 42.510 0.053 0.000 1.897 23 c HN 1.076 nan 8.230 nan 0.000 0.446 24 R N 3.688 124.301 120.500 0.188 0.000 2.562 24 R HA 0.791 5.132 4.340 0.002 0.000 0.298 24 R C -0.359 176.026 176.300 0.142 0.000 0.961 24 R CA -0.166 56.044 56.100 0.183 0.000 0.881 24 R CB 1.907 32.279 30.300 0.119 0.000 1.159 24 R HN 0.850 nan 8.270 nan 0.000 0.450 25 A N 0.820 123.742 122.820 0.170 0.000 2.312 25 A HA 0.304 4.625 4.320 0.002 0.000 0.328 25 A C 0.924 178.555 177.584 0.079 0.000 1.158 25 A CA -0.593 51.510 52.037 0.110 0.000 0.821 25 A CB 1.052 20.137 19.000 0.142 0.000 1.170 25 A HN 0.893 nan 8.150 nan 0.000 0.490 26 S N 0.777 116.506 115.700 0.049 0.000 2.474 26 S HA -0.034 4.437 4.470 0.002 0.000 0.235 26 S C 0.589 175.212 174.600 0.038 0.000 0.997 26 S CA 1.179 59.401 58.200 0.037 0.000 0.949 26 S CB -0.539 62.675 63.200 0.022 0.000 0.766 26 S HN 0.948 nan 8.310 nan 0.000 0.517 27 Q N -0.396 119.433 119.800 0.048 0.000 2.534 27 Q HA 0.605 4.946 4.340 0.002 0.000 0.290 27 Q C -0.969 175.075 176.000 0.073 0.000 0.991 27 Q CA -0.909 54.923 55.803 0.049 0.000 0.783 27 Q CB 1.101 29.861 28.738 0.036 0.000 1.470 27 Q HN -0.016 nan 8.270 nan 0.000 0.406 28 S N 0.549 116.293 115.700 0.072 0.000 2.552 28 S HA 0.190 4.661 4.470 0.002 0.000 0.289 28 S C 0.598 175.264 174.600 0.111 0.000 1.304 28 S CA -0.175 58.084 58.200 0.098 0.000 1.063 28 S CB -0.146 63.098 63.200 0.073 0.000 0.848 28 S HN 0.617 nan 8.310 nan 0.000 0.499 29 I N 2.107 122.779 120.570 0.170 0.000 3.966 29 I HA 0.490 4.661 4.170 0.002 0.000 0.324 29 I C 1.031 177.253 176.117 0.175 0.000 1.517 29 I CA -0.254 61.125 61.300 0.132 0.000 1.117 29 I CB -0.467 37.569 38.000 0.058 0.000 1.190 29 I HN 0.847 nan 8.210 nan 0.000 0.466 30 G N 4.093 113.015 108.800 0.204 0.000 2.620 30 G HA2 -0.430 3.531 3.960 0.002 0.000 0.315 30 G HA3 -0.430 3.531 3.960 0.002 0.000 0.315 30 G C 0.511 175.599 174.900 0.313 0.000 1.179 30 G CA 0.905 46.123 45.100 0.197 0.000 0.971 30 G HN 0.739 nan 8.290 nan 0.000 0.544 31 N N 1.198 120.060 118.700 0.269 0.000 2.197 31 N HA 0.096 4.837 4.740 0.002 0.000 0.228 31 N C 0.089 175.771 175.510 0.287 0.000 1.212 31 N CA 0.181 53.433 53.050 0.336 0.000 0.883 31 N CB -0.177 38.466 38.487 0.260 0.000 1.107 31 N HN 0.466 nan 8.380 nan 0.000 0.519 32 N N 1.560 120.377 118.700 0.195 0.000 3.178 32 N HA 0.067 4.808 4.740 0.002 0.000 0.300 32 N C -0.981 174.437 175.510 -0.153 0.000 1.242 32 N CA 0.049 53.183 53.050 0.139 0.000 1.192 32 N CB 0.526 39.086 38.487 0.121 0.000 1.463 32 N HN 0.295 nan 8.380 nan 0.000 0.539 33 L N 1.431 122.522 121.223 -0.221 0.000 2.438 33 L HA 0.376 4.717 4.340 0.002 0.000 0.270 33 L C -0.882 175.837 176.870 -0.251 0.000 0.972 33 L CA -0.395 54.164 54.840 -0.468 0.000 0.831 33 L CB 1.584 43.007 42.059 -1.061 0.000 1.273 33 L HN 0.343 nan 8.230 nan 0.000 0.405 34 H N 3.054 121.817 119.070 -0.512 0.000 2.529 34 H HA 0.320 4.877 4.556 0.002 0.000 0.348 34 H C -1.457 173.636 175.328 -0.393 0.000 1.152 34 H CA -0.593 55.210 56.048 -0.410 0.000 1.202 34 H CB 1.932 31.457 29.762 -0.396 0.000 1.562 34 H HN 0.567 nan 8.280 nan 0.000 0.515 35 W N 2.000 123.201 121.300 -0.164 0.000 2.529 35 W HA 0.336 4.997 4.660 0.001 0.000 0.321 35 W C -1.028 175.356 176.519 -0.225 0.000 1.047 35 W CA -0.485 56.829 57.345 -0.052 0.000 1.216 35 W CB 0.946 30.400 29.460 -0.010 0.000 1.357 35 W HN 0.457 nan 8.180 nan 0.000 0.489 36 Y N 1.336 121.868 120.300 0.386 0.000 2.485 36 Y HA 0.354 4.905 4.550 0.001 0.000 0.345 36 Y C 0.021 176.028 175.900 0.179 0.000 0.998 36 Y CA -1.267 56.981 58.100 0.246 0.000 1.059 36 Y CB 2.164 40.774 38.460 0.250 0.000 1.234 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.604 122.483 119.800 0.132 0.000 2.309 37 Q HA 0.465 4.806 4.340 0.002 0.000 0.264 37 Q C -1.587 174.383 176.000 -0.050 0.000 1.008 37 Q CA -0.886 54.784 55.803 -0.222 0.000 0.853 37 Q CB 2.013 30.544 28.738 -0.345 0.000 1.314 37 Q HN 0.806 nan 8.270 nan 0.000 0.448 38 Q N 3.130 122.871 119.800 -0.097 0.000 2.263 38 Q HA 0.368 4.709 4.340 0.002 0.000 0.266 38 Q C -1.692 174.293 176.000 -0.025 0.000 1.002 38 Q CA -0.514 55.299 55.803 0.017 0.000 0.790 38 Q CB 1.654 30.489 28.738 0.161 0.000 1.272 38 Q HN 0.532 nan 8.270 nan 0.000 0.435 39 K N 1.317 121.708 120.400 -0.015 0.000 2.123 39 K HA 0.385 4.706 4.320 0.002 0.000 0.248 39 K C -0.273 176.317 176.600 -0.017 0.000 0.969 39 K CA -0.673 55.612 56.287 -0.005 0.000 0.882 39 K CB 1.773 34.285 32.500 0.021 0.000 1.080 39 K HN 0.551 nan 8.250 nan 0.000 0.441 40 S N 1.473 117.140 115.700 -0.054 0.000 2.558 40 S HA -0.089 4.382 4.470 0.002 0.000 0.291 40 S C 0.212 174.725 174.600 -0.145 0.000 1.306 40 S CA 0.365 58.443 58.200 -0.204 0.000 1.056 40 S CB -0.127 62.890 63.200 -0.305 0.000 0.836 40 S HN 0.796 nan 8.310 nan 0.000 0.504 41 H N 0.184 119.260 119.070 0.009 0.000 3.047 41 H HA -0.120 4.437 4.556 0.002 0.000 0.263 41 H C -0.151 175.179 175.328 0.003 0.000 1.168 41 H CA 1.521 57.571 56.048 0.004 0.000 1.152 41 H CB -1.785 27.981 29.762 0.007 0.000 1.278 41 H HN 0.732 nan 8.280 nan 0.000 0.339 42 E N 0.164 120.402 120.200 0.064 0.000 2.393 42 E HA 0.469 4.820 4.350 0.002 0.000 0.273 42 E C -0.091 176.516 176.600 0.011 0.000 0.918 42 E CA -0.406 56.020 56.400 0.043 0.000 0.773 42 E CB 1.974 31.700 29.700 0.043 0.000 1.275 42 E HN 0.229 nan 8.360 nan 0.000 0.451 43 S N 0.968 116.673 115.700 0.009 0.000 2.617 43 S HA 0.453 4.924 4.470 0.002 0.000 0.269 43 S C -2.403 172.200 174.600 0.005 0.000 1.292 43 S CA -1.265 56.929 58.200 -0.011 0.000 1.010 43 S CB 0.587 63.785 63.200 -0.004 0.000 0.944 43 S HN 0.169 nan 8.310 nan 0.000 0.536 44 P HA 0.250 nan 4.420 nan 0.000 0.268 44 P C -0.616 176.783 177.300 0.164 0.000 1.208 44 P CA -0.266 62.872 63.100 0.063 0.000 0.777 44 P CB 0.372 32.030 31.700 -0.071 0.000 0.875 45 R N 2.272 122.911 120.500 0.231 0.000 2.513 45 R HA 0.416 4.757 4.340 0.002 0.000 0.301 45 R C -1.211 175.171 176.300 0.137 0.000 0.968 45 R CA -1.036 55.160 56.100 0.159 0.000 0.872 45 R CB 0.713 31.034 30.300 0.035 0.000 1.177 45 R HN 0.321 nan 8.270 nan 0.000 0.444 46 L N 5.826 127.068 121.223 0.031 0.000 2.410 46 L HA 0.159 4.500 4.340 0.002 0.000 0.273 46 L C -0.079 176.643 176.870 -0.247 0.000 1.144 46 L CA 0.609 55.248 54.840 -0.335 0.000 0.863 46 L CB 0.788 42.695 42.059 -0.254 0.000 1.140 46 L HN 0.850 nan 8.230 nan 0.000 0.463 47 L N 5.300 126.353 121.223 -0.283 0.000 2.445 47 L HA 0.321 4.662 4.340 0.002 0.000 0.207 47 L C -0.043 176.727 176.870 -0.167 0.000 1.053 47 L CA 0.048 54.738 54.840 -0.250 0.000 0.841 47 L CB 0.177 42.046 42.059 -0.317 0.000 1.074 47 L HN 0.434 nan 8.230 nan 0.000 0.479 48 I N 0.895 121.385 120.570 -0.134 0.000 2.656 48 I HA 0.252 4.423 4.170 0.002 0.000 0.292 48 I C -0.782 175.171 176.117 -0.273 0.000 1.144 48 I CA -0.459 60.787 61.300 -0.090 0.000 1.038 48 I CB 2.139 40.186 38.000 0.080 0.000 1.244 48 I HN 0.143 nan 8.210 nan 0.000 0.420 49 K N 3.879 124.048 120.400 -0.385 0.000 2.267 49 K HA 0.641 4.962 4.320 0.002 0.000 0.246 49 K C -0.872 175.430 176.600 -0.496 0.000 0.954 49 K CA -0.547 55.158 56.287 -0.970 0.000 0.824 49 K CB 1.646 33.605 32.500 -0.901 0.000 1.167 49 K HN 0.226 nan 8.250 nan 0.000 0.431 50 F N 1.121 120.817 119.950 -0.422 0.000 2.943 50 F HA -0.318 4.210 4.527 0.002 0.000 0.258 50 F C 1.133 176.946 175.800 0.021 0.000 0.995 50 F CA 1.139 59.105 58.000 -0.056 0.000 0.896 50 F CB -2.261 36.732 39.000 -0.013 0.000 0.821 50 F HN 1.056 nan 8.300 nan 0.000 0.828 51 A N -1.376 121.527 122.820 0.138 0.000 2.617 51 A HA -0.389 3.932 4.320 0.002 0.000 0.236 51 A C 1.799 179.547 177.584 0.273 0.000 0.514 51 A CA 2.803 55.008 52.037 0.279 0.000 1.126 51 A CB -1.869 17.389 19.000 0.431 0.000 1.393 51 A HN 1.889 nan 8.150 nan 0.000 0.693 52 S N -1.640 114.173 115.700 0.188 0.000 2.820 52 S HA 0.367 4.838 4.470 0.002 0.000 0.265 52 S C 0.092 174.744 174.600 0.086 0.000 1.043 52 S CA 0.487 58.767 58.200 0.133 0.000 1.245 52 S CB 0.049 63.323 63.200 0.123 0.000 1.187 52 S HN 0.732 nan 8.310 nan 0.000 0.673 53 Q N 2.389 122.239 119.800 0.083 0.000 2.304 53 Q HA 0.467 4.808 4.340 0.002 0.000 0.260 53 Q C -0.445 175.565 176.000 0.017 0.000 0.965 53 Q CA -0.130 55.708 55.803 0.059 0.000 0.898 53 Q CB 1.019 29.817 28.738 0.101 0.000 1.196 53 Q HN 0.326 nan 8.270 nan 0.000 0.402 54 S N 2.300 118.013 115.700 0.020 0.000 2.584 54 S HA 0.271 4.742 4.470 0.002 0.000 0.270 54 S C 0.098 174.694 174.600 -0.006 0.000 1.346 54 S CA -0.310 57.895 58.200 0.009 0.000 1.018 54 S CB 0.506 63.718 63.200 0.020 0.000 0.899 54 S HN 0.386 nan 8.310 nan 0.000 0.542 55 I N 1.883 122.442 120.570 -0.017 0.000 2.436 55 I HA 0.239 4.410 4.170 0.002 0.000 0.289 55 I C 0.571 176.684 176.117 -0.006 0.000 1.010 55 I CA -0.424 60.860 61.300 -0.026 0.000 1.098 55 I CB 1.469 39.431 38.000 -0.064 0.000 1.266 55 I HN 0.582 nan 8.210 nan 0.000 0.434 56 S N 4.183 119.884 115.700 0.002 0.000 2.546 56 S HA 0.312 4.783 4.470 0.002 0.000 0.290 56 S C 1.212 175.817 174.600 0.009 0.000 1.290 56 S CA 1.085 59.291 58.200 0.010 0.000 1.069 56 S CB 0.121 63.329 63.200 0.013 0.000 0.846 56 S HN 1.156 nan 8.310 nan 0.000 0.495 57 G N 3.815 112.624 108.800 0.015 0.000 2.175 57 G HA2 -0.183 3.778 3.960 0.002 0.000 0.244 57 G HA3 -0.183 3.778 3.960 0.002 0.000 0.244 57 G C 0.043 174.957 174.900 0.022 0.000 0.982 57 G CA 0.104 45.215 45.100 0.018 0.000 0.641 57 G HN 0.645 nan 8.290 nan 0.000 0.527 58 I N 1.578 122.162 120.570 0.023 0.000 2.428 58 I HA 0.390 4.561 4.170 0.002 0.000 0.296 58 I C -1.710 174.475 176.117 0.113 0.000 0.985 58 I CA -2.912 58.411 61.300 0.038 0.000 1.260 58 I CB 0.768 38.756 38.000 -0.019 0.000 1.389 58 I HN -0.155 nan 8.210 nan 0.000 0.484 59 P HA 0.122 nan 4.420 nan 0.000 0.266 59 P C 0.690 178.097 177.300 0.178 0.000 1.195 59 P CA 0.106 63.320 63.100 0.190 0.000 0.768 59 P CB 0.563 32.399 31.700 0.226 0.000 0.838 60 S N 2.068 117.810 115.700 0.070 0.000 2.442 60 S HA -0.166 4.305 4.470 0.002 0.000 0.236 60 S C 1.569 176.166 174.600 -0.006 0.000 1.007 60 S CA 0.974 59.196 58.200 0.037 0.000 0.965 60 S CB -0.480 62.725 63.200 0.007 0.000 0.773 60 S HN 0.580 nan 8.310 nan 0.000 0.504 61 R N 0.287 120.738 120.500 -0.082 0.000 2.285 61 R HA 0.026 4.367 4.340 0.002 0.000 0.213 61 R C -0.384 175.732 176.300 -0.307 0.000 1.068 61 R CA 0.640 56.604 56.100 -0.226 0.000 1.004 61 R CB -0.522 29.573 30.300 -0.342 0.000 0.873 61 R HN 0.233 nan 8.270 nan 0.000 0.467 62 F N 2.036 121.939 119.950 -0.079 0.000 2.411 62 F HA 0.291 4.819 4.527 0.001 0.000 0.350 62 F C 0.464 176.203 175.800 -0.102 0.000 1.114 62 F CA -0.283 57.654 58.000 -0.106 0.000 1.135 62 F CB 1.596 40.551 39.000 -0.075 0.000 1.120 62 F HN 0.085 nan 8.300 nan 0.000 0.495 63 S N 1.591 117.314 115.700 0.038 0.000 2.564 63 S HA 0.940 5.411 4.470 0.002 0.000 0.274 63 S C -0.690 173.873 174.600 -0.061 0.000 1.124 63 S CA -0.797 57.401 58.200 -0.005 0.000 0.869 63 S CB 1.821 65.006 63.200 -0.025 0.000 1.105 63 S HN 0.903 nan 8.310 nan 0.000 0.472 64 G N 0.260 109.052 108.800 -0.014 0.000 2.563 64 G HA2 0.774 4.735 3.960 0.002 0.000 0.302 64 G HA3 0.774 4.735 3.960 0.002 0.000 0.302 64 G C -0.791 174.169 174.900 0.100 0.000 1.301 64 G CA -0.454 44.655 45.100 0.014 0.000 0.965 64 G HN 1.659 nan 8.290 nan 0.000 0.480 65 S N -1.051 114.746 115.700 0.163 0.000 2.625 65 S HA 0.953 5.424 4.470 0.002 0.000 0.271 65 S C -0.105 174.618 174.600 0.205 0.000 1.161 65 S CA 0.063 58.353 58.200 0.150 0.000 0.820 65 S CB 1.643 64.881 63.200 0.063 0.000 1.137 65 S HN 2.690 nan 8.310 nan 0.000 0.470 66 G N -0.018 108.832 108.800 0.083 0.000 2.440 66 G HA2 0.466 4.427 3.960 0.002 0.000 0.684 66 G HA3 0.466 4.427 3.960 0.002 0.000 0.684 66 G C -0.587 174.183 174.900 -0.217 0.000 1.309 66 G CA 0.128 45.141 45.100 -0.146 0.000 0.931 66 G HN 2.449 nan 8.290 nan 0.000 0.612 67 S N -1.125 114.209 115.700 -0.610 0.000 2.595 67 S HA 0.942 5.413 4.470 0.002 0.000 0.270 67 S C 1.091 175.446 174.600 -0.408 0.000 1.145 67 S CA 0.720 58.744 58.200 -0.293 0.000 0.825 67 S CB 1.255 64.428 63.200 -0.046 0.000 1.107 67 S HN 3.130 nan 8.310 nan 0.000 0.461 68 G N 1.655 110.440 108.800 -0.026 0.000 2.889 68 G HA2 -0.344 3.617 3.960 0.002 0.000 0.308 68 G HA3 -0.344 3.617 3.960 0.002 0.000 0.308 68 G C 0.909 175.864 174.900 0.093 0.000 1.248 68 G CA 1.582 46.695 45.100 0.022 0.000 0.982 68 G HN 2.321 nan 8.290 nan 0.000 0.571 69 T N -2.797 111.728 114.554 -0.047 0.000 3.004 69 T HA 0.411 4.762 4.350 0.002 0.000 0.266 69 T C 0.147 174.853 174.700 0.009 0.000 0.986 69 T CA 1.121 63.274 62.100 0.088 0.000 0.902 69 T CB 0.815 69.719 68.868 0.060 0.000 1.118 69 T HN 0.510 nan 8.240 nan 0.000 0.522 70 D N 0.582 120.776 120.400 -0.343 0.000 2.425 70 D HA 0.527 5.168 4.640 0.002 0.000 0.240 70 D C -1.498 174.479 176.300 -0.539 0.000 1.080 70 D CA -0.345 53.506 54.000 -0.248 0.000 0.836 70 D CB 1.198 41.911 40.800 -0.144 0.000 1.125 70 D HN 0.169 nan 8.370 nan 0.000 0.525 71 F N 0.463 120.499 119.950 0.144 0.000 2.603 71 F HA 0.469 4.997 4.527 0.001 0.000 0.317 71 F C 0.677 176.672 175.800 0.326 0.000 1.066 71 F CA -0.704 57.437 58.000 0.235 0.000 0.941 71 F CB 2.249 41.411 39.000 0.270 0.000 1.291 71 F HN 0.038 nan 8.300 nan 0.000 0.472 72 T N 0.039 114.880 114.554 0.479 0.000 2.916 72 T HA 0.705 5.056 4.350 0.002 0.000 0.305 72 T C -1.861 172.791 174.700 -0.080 0.000 1.119 72 T CA -0.739 61.498 62.100 0.229 0.000 1.008 72 T CB 1.778 70.688 68.868 0.070 0.000 1.129 72 T HN 0.635 nan 8.240 nan 0.000 0.480 73 L N 2.033 122.906 121.223 -0.585 0.000 2.325 73 L HA 0.787 5.128 4.340 0.002 0.000 0.281 73 L C -0.632 175.947 176.870 -0.485 0.000 1.004 73 L CA -0.028 54.255 54.840 -0.930 0.000 0.823 73 L CB 1.862 42.812 42.059 -1.848 0.000 1.236 73 L HN 0.886 nan 8.230 nan 0.000 0.415 74 S N 5.696 121.210 115.700 -0.310 0.000 2.501 74 S HA 0.717 5.188 4.470 0.002 0.000 0.301 74 S C -0.502 173.952 174.600 -0.243 0.000 1.096 74 S CA -0.435 57.625 58.200 -0.233 0.000 1.063 74 S CB 1.346 64.452 63.200 -0.158 0.000 1.042 74 S HN 0.520 nan 8.310 nan 0.000 0.494 75 I N 2.654 123.048 120.570 -0.294 0.000 2.411 75 I HA 0.311 4.481 4.170 0.002 0.000 0.284 75 I C -0.121 175.805 176.117 -0.319 0.000 1.012 75 I CA -0.356 60.689 61.300 -0.425 0.000 1.119 75 I CB 1.381 39.072 38.000 -0.516 0.000 1.261 75 I HN 0.591 nan 8.210 nan 0.000 0.448 76 N N 4.587 123.111 118.700 -0.293 0.000 2.439 76 N HA 0.114 4.855 4.740 0.002 0.000 0.243 76 N C -0.192 175.193 175.510 -0.209 0.000 1.088 76 N CA 0.183 53.111 53.050 -0.204 0.000 0.940 76 N CB 0.455 38.848 38.487 -0.156 0.000 1.180 76 N HN 0.665 nan 8.380 nan 0.000 0.505 77 S N 2.202 117.795 115.700 -0.178 0.000 3.772 77 S HA -0.146 4.325 4.470 0.002 0.000 0.595 77 S C -0.243 174.235 174.600 -0.203 0.000 0.670 77 S CA -0.381 57.726 58.200 -0.155 0.000 1.415 77 S CB -1.135 61.990 63.200 -0.124 0.000 0.866 77 S HN 0.402 nan 8.310 nan 0.000 0.842 78 V N 4.964 124.752 119.914 -0.211 0.000 2.788 78 V HA 0.199 4.320 4.120 0.002 0.000 0.307 78 V C 0.893 176.835 176.094 -0.253 0.000 1.069 78 V CA 0.457 62.593 62.300 -0.273 0.000 1.173 78 V CB 0.805 32.480 31.823 -0.247 0.000 0.925 78 V HN 0.677 nan 8.190 nan 0.000 0.492 79 E N 1.878 121.890 120.200 -0.313 0.000 2.263 79 E HA 0.299 4.650 4.350 0.002 0.000 0.264 79 E C 1.115 177.486 176.600 -0.382 0.000 0.923 79 E CA 0.101 56.359 56.400 -0.237 0.000 0.802 79 E CB 1.692 31.302 29.700 -0.150 0.000 1.228 79 E HN 0.825 nan 8.360 nan 0.000 0.417 80 T N -1.321 113.125 114.554 -0.180 0.000 2.803 80 T HA -0.182 4.169 4.350 0.002 0.000 0.269 80 T C 1.019 175.677 174.700 -0.070 0.000 1.052 80 T CA 1.283 63.350 62.100 -0.054 0.000 1.136 80 T CB -0.063 68.904 68.868 0.164 0.000 0.864 80 T HN 0.455 nan 8.240 nan 0.000 0.467 81 E N 1.491 121.655 120.200 -0.060 0.000 2.516 81 E HA -0.071 4.280 4.350 0.002 0.000 0.199 81 E C 0.762 177.369 176.600 0.012 0.000 1.069 81 E CA 0.597 57.004 56.400 0.011 0.000 0.876 81 E CB -0.277 29.444 29.700 0.035 0.000 0.843 81 E HN 0.580 nan 8.360 nan 0.000 0.530 82 D N 0.322 120.642 120.400 -0.133 0.000 2.354 82 D HA 0.047 4.688 4.640 0.002 0.000 0.209 82 D C -0.106 176.229 176.300 0.059 0.000 1.015 82 D CA 0.021 54.030 54.000 0.014 0.000 0.867 82 D CB -0.125 40.621 40.800 -0.089 0.000 0.933 82 D HN 0.063 nan 8.370 nan 0.000 0.520 83 F N 1.243 121.292 119.950 0.165 0.000 2.538 83 F HA 0.446 4.973 4.527 0.002 0.000 0.371 83 F C 1.572 177.436 175.800 0.107 0.000 1.087 83 F CA 0.224 58.309 58.000 0.142 0.000 1.250 83 F CB 0.714 39.763 39.000 0.081 0.000 1.110 83 F HN -0.049 nan 8.300 nan 0.000 0.570 84 G N 2.670 111.650 108.800 0.300 0.000 2.351 84 G HA2 0.259 4.220 3.960 0.002 0.000 0.279 84 G HA3 0.259 4.220 3.960 0.002 0.000 0.279 84 G C -1.537 173.371 174.900 0.014 0.000 1.297 84 G CA -1.186 43.968 45.100 0.091 0.000 0.886 84 G HN 0.212 nan 8.290 nan 0.000 0.493 85 M N 0.043 119.555 119.600 -0.148 0.000 2.314 85 M HA 0.595 5.076 4.480 0.002 0.000 0.342 85 M C -1.281 174.706 176.300 -0.523 0.000 1.171 85 M CA -0.455 54.697 55.300 -0.247 0.000 1.098 85 M CB 0.967 33.437 32.600 -0.218 0.000 1.559 85 M HN 0.499 nan 8.290 nan 0.000 0.459 86 Y N 1.691 121.816 120.300 -0.292 0.000 2.361 86 Y HA 0.560 5.111 4.550 0.001 0.000 0.337 86 Y C -0.984 174.792 175.900 -0.207 0.000 0.965 86 Y CA -0.472 57.588 58.100 -0.066 0.000 1.091 86 Y CB 1.543 40.060 38.460 0.094 0.000 1.182 86 Y HN 0.446 nan 8.280 nan 0.000 0.450 87 F N 2.223 122.422 119.950 0.414 0.000 2.551 87 F HA 0.631 5.158 4.527 0.001 0.000 0.316 87 F C -0.118 175.835 175.800 0.254 0.000 1.089 87 F CA -1.271 56.917 58.000 0.313 0.000 0.915 87 F CB 1.324 40.458 39.000 0.223 0.000 1.186 87 F HN 0.524 nan 8.300 nan 0.000 0.456 88 c N 1.589 120.250 118.600 0.103 0.000 2.397 88 c HA 0.834 5.405 4.570 0.002 0.000 0.343 88 c C -0.661 173.334 174.090 -0.158 0.000 1.188 88 c CA -0.630 55.426 56.329 -0.455 0.000 1.992 88 c CB 1.402 43.256 42.510 -1.094 0.000 2.358 88 c HN 0.873 nan 8.230 nan 0.000 0.518 89 Q N 1.684 121.301 119.800 -0.306 0.000 2.289 89 Q HA 0.445 4.786 4.340 0.002 0.000 0.270 89 Q C -1.445 174.247 176.000 -0.513 0.000 1.038 89 Q CA -0.031 55.484 55.803 -0.481 0.000 0.812 89 Q CB 2.285 30.608 28.738 -0.690 0.000 1.300 89 Q HN 0.981 nan 8.270 nan 0.000 0.427 90 Q N 0.819 120.324 119.800 -0.491 0.000 2.230 90 Q HA 0.514 4.855 4.340 0.002 0.000 0.253 90 Q C -0.330 175.372 176.000 -0.498 0.000 0.919 90 Q CA -0.303 55.245 55.803 -0.425 0.000 0.908 90 Q CB 1.774 30.343 28.738 -0.282 0.000 1.245 90 Q HN 0.528 nan 8.270 nan 0.000 0.437 91 S N 0.563 115.970 115.700 -0.488 0.000 2.846 91 S HA 0.143 4.614 4.470 0.002 0.000 0.249 91 S C 0.582 175.124 174.600 -0.096 0.000 1.028 91 S CA -0.099 57.723 58.200 -0.630 0.000 1.043 91 S CB -0.206 62.471 63.200 -0.871 0.000 0.990 91 S HN 0.691 nan 8.310 nan 0.000 0.564 92 N N 2.152 120.836 118.700 -0.027 0.000 2.188 92 N HA 0.046 4.787 4.740 0.002 0.000 0.184 92 N C -0.145 175.445 175.510 0.134 0.000 1.018 92 N CA 1.073 54.163 53.050 0.068 0.000 0.858 92 N CB 0.213 38.728 38.487 0.046 0.000 0.989 92 N HN 0.385 nan 8.380 nan 0.000 0.426 93 S N -1.460 114.332 115.700 0.154 0.000 2.549 93 S HA 0.232 4.703 4.470 0.002 0.000 0.280 93 S C -1.746 172.995 174.600 0.236 0.000 1.109 93 S CA -0.825 57.482 58.200 0.178 0.000 0.905 93 S CB 1.354 64.607 63.200 0.088 0.000 1.081 93 S HN 0.241 nan 8.310 nan 0.000 0.477 94 W N 5.150 126.466 121.300 0.026 0.000 2.315 94 W HA 0.384 5.046 4.660 0.002 0.000 0.316 94 W C -2.424 174.064 176.519 -0.051 0.000 1.211 94 W CA -1.681 55.618 57.345 -0.077 0.000 1.201 94 W CB 0.720 30.090 29.460 -0.149 0.000 1.184 94 W HN 0.471 nan 8.180 nan 0.000 0.544 95 P HA 0.121 nan 4.420 nan 0.000 0.278 95 P C -1.092 175.725 177.300 -0.805 0.000 1.238 95 P CA -0.050 62.004 63.100 -1.744 0.000 0.794 95 P CB 0.956 31.860 31.700 -1.326 0.000 0.955 96 Y N 0.903 120.660 120.300 -0.905 0.000 2.597 96 Y HA 0.255 4.806 4.550 0.001 0.000 0.336 96 Y C 1.555 177.165 175.900 -0.484 0.000 1.216 96 Y CA -0.182 57.636 58.100 -0.469 0.000 1.463 96 Y CB -0.116 38.148 38.460 -0.327 0.000 1.303 96 Y HN 0.379 nan 8.280 nan 0.000 0.576 97 T N 0.003 114.395 114.554 -0.270 0.000 2.906 97 T HA 0.769 5.119 4.350 0.002 0.000 0.295 97 T C -1.021 173.473 174.700 -0.345 0.000 1.061 97 T CA -0.917 61.042 62.100 -0.236 0.000 1.000 97 T CB 1.465 70.249 68.868 -0.141 0.000 1.103 97 T HN 0.193 nan 8.240 nan 0.000 0.486 98 F N 0.238 120.122 119.950 -0.111 0.000 2.507 98 F HA 0.699 5.226 4.527 0.001 0.000 0.327 98 F C 1.220 177.005 175.800 -0.025 0.000 1.068 98 F CA -0.523 57.424 58.000 -0.089 0.000 0.965 98 F CB 1.742 40.661 39.000 -0.135 0.000 1.192 98 F HN 1.008 nan 8.300 nan 0.000 0.476 99 G N 0.073 109.014 108.800 0.235 0.000 2.599 99 G HA2 0.382 4.343 3.960 0.002 0.000 0.264 99 G HA3 0.382 4.343 3.960 0.002 0.000 0.264 99 G C 0.927 176.000 174.900 0.289 0.000 1.200 99 G CA -0.288 44.920 45.100 0.181 0.000 0.896 99 G HN 0.931 nan 8.290 nan 0.000 0.536 100 G N -1.309 107.618 108.800 0.212 0.000 2.679 100 G HA2 0.468 4.428 3.960 0.002 0.000 0.212 100 G HA3 0.468 4.428 3.960 0.002 0.000 0.212 100 G C 0.999 176.057 174.900 0.263 0.000 1.137 100 G CA 0.945 46.179 45.100 0.224 0.000 0.787 100 G HN 1.953 nan 8.290 nan 0.000 0.534 101 G N -1.743 107.165 108.800 0.181 0.000 2.705 101 G HA2 0.106 4.067 3.960 0.002 0.000 0.686 101 G HA3 0.106 4.067 3.960 0.002 0.000 0.686 101 G C -0.558 174.276 174.900 -0.109 0.000 1.285 101 G CA -0.337 44.620 45.100 -0.239 0.000 0.800 101 G HN 0.586 nan 8.290 nan 0.000 0.611 102 T N 1.942 116.426 114.554 -0.117 0.000 2.841 102 T HA 0.527 4.878 4.350 0.002 0.000 0.285 102 T C 0.174 174.895 174.700 0.035 0.000 0.991 102 T CA -0.585 61.526 62.100 0.018 0.000 0.966 102 T CB 1.579 70.507 68.868 0.099 0.000 0.962 102 T HN 0.699 nan 8.240 nan 0.000 0.438 103 K N 3.332 123.755 120.400 0.038 0.000 2.227 103 K HA 0.496 4.817 4.320 0.002 0.000 0.280 103 K C -0.956 175.723 176.600 0.131 0.000 1.041 103 K CA -0.762 55.568 56.287 0.072 0.000 0.905 103 K CB 0.565 33.086 32.500 0.035 0.000 1.068 103 K HN 0.318 nan 8.250 nan 0.000 0.470 104 L N 4.641 126.005 121.223 0.235 0.000 2.280 104 L HA 0.346 4.687 4.340 0.002 0.000 0.287 104 L C -1.070 176.007 176.870 0.344 0.000 1.023 104 L CA 0.279 55.287 54.840 0.281 0.000 0.819 104 L CB 1.102 43.372 42.059 0.351 0.000 1.212 104 L HN 0.697 nan 8.230 nan 0.000 0.420 105 E N 4.136 124.449 120.200 0.189 0.000 2.359 105 E HA 0.397 4.748 4.350 0.002 0.000 0.266 105 E C -0.953 175.400 176.600 -0.412 0.000 0.920 105 E CA -1.067 55.264 56.400 -0.114 0.000 0.788 105 E CB 2.877 32.508 29.700 -0.114 0.000 1.279 105 E HN 0.606 nan 8.360 nan 0.000 0.438 106 I N 1.863 121.785 120.570 -1.080 0.000 2.496 106 I HA 0.077 4.248 4.170 0.002 0.000 0.285 106 I C 0.216 176.156 176.117 -0.295 0.000 1.080 106 I CA 0.115 60.901 61.300 -0.856 0.000 1.404 106 I CB 0.291 37.744 38.000 -0.911 0.000 1.403 106 I HN 0.435 nan 8.210 nan 0.000 0.539 107 K N 0.000 120.332 120.400 -0.113 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 107 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543