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 3bpd_1_N DATA FIRST_RESID 1 DATA SEQUENCE LKGLRRLVLD VLKPHEPKTI VFALKLSELE NVDGVNIHLS EIDQATENIK DATA SEQUENCE ITILGNNLDY EQIKGVIEDX GGVIHSVDEV VAGKIIVESV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.007 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 K N 1.822 122.227 120.400 0.008 0.000 2.469 2 K HA 0.975 5.295 4.320 0.000 0.000 0.268 2 K C 0.141 176.747 176.600 0.010 0.000 1.027 2 K CA -0.060 56.231 56.287 0.008 0.000 0.893 2 K CB 2.476 34.979 32.500 0.006 0.000 1.460 2 K HN 0.611 nan 8.250 nan 0.000 0.449 3 G N 0.290 109.095 108.800 0.009 0.000 2.741 3 G HA2 -0.199 3.761 3.960 0.000 0.000 0.222 3 G HA3 -0.199 3.761 3.960 0.000 0.000 0.222 3 G C -0.650 174.258 174.900 0.013 0.000 1.364 3 G CA -0.355 44.751 45.100 0.011 0.000 0.866 3 G HN 0.652 nan 8.290 nan 0.000 0.555 4 L N 0.784 122.018 121.223 0.018 0.000 2.640 4 L HA 0.023 4.363 4.340 0.000 0.000 0.280 4 L C 1.950 178.834 176.870 0.024 0.000 1.229 4 L CA 0.301 55.154 54.840 0.021 0.000 0.919 4 L CB 0.089 42.170 42.059 0.037 0.000 1.168 4 L HN 0.629 nan 8.230 nan 0.000 0.496 5 R N 2.639 123.150 120.500 0.019 0.000 2.225 5 R HA 0.273 4.613 4.340 0.000 0.000 0.194 5 R C 0.466 176.780 176.300 0.023 0.000 0.949 5 R CA 0.229 56.340 56.100 0.019 0.000 1.088 5 R CB 0.461 30.769 30.300 0.013 0.000 1.106 5 R HN 0.552 nan 8.270 nan 0.000 0.566 6 R N 0.367 120.881 120.500 0.023 0.000 2.566 6 R HA 0.484 4.824 4.340 0.000 0.000 0.271 6 R C -1.618 174.701 176.300 0.030 0.000 1.071 6 R CA -0.406 55.710 56.100 0.027 0.000 0.915 6 R CB 1.471 31.782 30.300 0.018 0.000 1.228 6 R HN -0.075 nan 8.270 nan 0.000 0.449 7 L N 3.608 124.858 121.223 0.045 0.000 2.381 7 L HA 0.618 4.958 4.340 0.000 0.000 0.268 7 L C -0.880 176.022 176.870 0.053 0.000 0.997 7 L CA -1.236 53.637 54.840 0.055 0.000 0.818 7 L CB 2.455 44.575 42.059 0.103 0.000 1.310 7 L HN 0.309 nan 8.230 nan 0.000 0.416 8 V N 4.456 124.396 119.914 0.045 0.000 2.349 8 V HA 0.400 4.521 4.120 0.000 0.000 0.284 8 V C -0.128 176.000 176.094 0.056 0.000 1.014 8 V CA -0.315 62.010 62.300 0.042 0.000 0.826 8 V CB 1.603 33.439 31.823 0.021 0.000 1.009 8 V HN 0.483 nan 8.190 nan 0.000 0.431 9 L N 3.734 125.001 121.223 0.074 0.000 2.295 9 L HA 0.569 4.909 4.340 0.000 0.000 0.285 9 L C -0.178 176.731 176.870 0.065 0.000 1.035 9 L CA -0.551 54.342 54.840 0.090 0.000 0.806 9 L CB 1.680 43.811 42.059 0.120 0.000 1.214 9 L HN 0.496 nan 8.230 nan 0.000 0.426 10 D N 3.312 123.753 120.400 0.068 0.000 2.347 10 D HA 0.366 5.006 4.640 0.000 0.000 0.235 10 D C -0.935 175.373 176.300 0.013 0.000 1.149 10 D CA -0.111 53.917 54.000 0.048 0.000 0.850 10 D CB 1.314 42.162 40.800 0.079 0.000 1.061 10 D HN 0.086 nan 8.370 nan 0.000 0.487 11 V N 4.522 124.403 119.914 -0.055 0.000 2.604 11 V HA 0.399 4.519 4.120 0.000 0.000 0.305 11 V C -0.322 175.624 176.094 -0.246 0.000 1.043 11 V CA -1.043 61.181 62.300 -0.126 0.000 0.888 11 V CB 1.691 33.472 31.823 -0.070 0.000 0.995 11 V HN 0.511 nan 8.190 nan 0.000 0.429 12 L N 5.664 126.667 121.223 -0.366 0.000 2.317 12 L HA 0.824 5.164 4.340 0.000 0.000 0.281 12 L C -0.424 176.319 176.870 -0.211 0.000 1.024 12 L CA -0.016 54.610 54.840 -0.357 0.000 0.810 12 L CB 1.264 42.982 42.059 -0.569 0.000 1.240 12 L HN 0.847 nan 8.230 nan 0.000 0.427 13 K N 4.290 124.578 120.400 -0.187 0.000 2.551 13 K HA 0.685 5.005 4.320 0.000 0.000 0.269 13 K C -3.128 173.392 176.600 -0.134 0.000 0.949 13 K CA -1.709 54.493 56.287 -0.141 0.000 0.849 13 K CB 1.865 34.204 32.500 -0.267 0.000 1.411 13 K HN 0.285 nan 8.250 nan 0.000 0.432 14 P HA 0.049 nan 4.420 nan 0.000 0.274 14 P C 0.092 177.343 177.300 -0.082 0.000 1.231 14 P CA -0.185 62.830 63.100 -0.141 0.000 0.790 14 P CB 0.422 32.082 31.700 -0.067 0.000 0.951 15 H N -0.429 118.628 119.070 -0.021 0.000 2.362 15 H HA -0.112 4.444 4.556 0.000 0.000 0.294 15 H C 0.532 175.861 175.328 0.001 0.000 1.113 15 H CA 1.493 57.527 56.048 -0.024 0.000 1.253 15 H CB -0.112 29.640 29.762 -0.016 0.000 1.363 15 H HN 0.475 nan 8.280 nan 0.000 0.494 16 E N 1.332 121.616 120.200 0.140 0.000 2.179 16 E HA 0.240 4.591 4.350 0.000 0.000 0.275 16 E C -1.894 174.790 176.600 0.139 0.000 0.945 16 E CA -1.979 54.492 56.400 0.119 0.000 0.792 16 E CB 1.827 31.581 29.700 0.090 0.000 1.125 16 E HN 0.225 nan 8.360 nan 0.000 0.397 17 P HA 0.142 nan 4.420 nan 0.000 0.275 17 P C -0.352 177.069 177.300 0.202 0.000 1.266 17 P CA -0.554 62.650 63.100 0.173 0.000 0.793 17 P CB 0.945 32.736 31.700 0.150 0.000 1.074 18 K N 0.045 120.533 120.400 0.146 0.000 2.258 18 K HA 0.106 4.426 4.320 0.000 0.000 0.264 18 K C 1.693 178.381 176.600 0.146 0.000 1.007 18 K CA 0.140 56.488 56.287 0.101 0.000 0.941 18 K CB -0.291 32.245 32.500 0.060 0.000 0.966 18 K HN 0.539 nan 8.250 nan 0.000 0.480 19 T N -1.447 113.127 114.554 0.034 0.000 2.849 19 T HA -0.159 4.191 4.350 0.000 0.000 0.270 19 T C 1.864 176.631 174.700 0.113 0.000 1.066 19 T CA 0.906 63.011 62.100 0.009 0.000 1.130 19 T CB -0.162 68.661 68.868 -0.074 0.000 0.864 19 T HN 0.359 nan 8.240 nan 0.000 0.481 20 I N 1.492 122.111 120.570 0.083 0.000 2.208 20 I HA -0.122 4.048 4.170 0.000 0.000 0.245 20 I C 2.681 178.857 176.117 0.099 0.000 1.097 20 I CA 0.624 61.968 61.300 0.073 0.000 1.363 20 I CB -0.742 37.285 38.000 0.046 0.000 1.051 20 I HN 0.145 nan 8.210 nan 0.000 0.413 21 V N -0.403 119.589 119.914 0.131 0.000 2.358 21 V HA -0.258 3.862 4.120 0.000 0.000 0.246 21 V C 2.304 178.463 176.094 0.107 0.000 1.047 21 V CA 1.613 63.973 62.300 0.099 0.000 1.035 21 V CB -0.779 31.098 31.823 0.089 0.000 0.658 21 V HN 0.210 nan 8.190 nan 0.000 0.452 22 F N 1.010 120.958 119.950 -0.003 0.000 2.095 22 F HA -0.166 4.361 4.527 0.000 0.000 0.298 22 F C 2.475 178.273 175.800 -0.002 0.000 1.104 22 F CA 1.596 59.594 58.000 -0.004 0.000 1.232 22 F CB -1.010 37.987 39.000 -0.005 0.000 0.987 22 F HN 0.080 nan 8.300 nan 0.000 0.475 23 A N 0.366 123.310 122.820 0.207 0.000 1.865 23 A HA -0.175 4.145 4.320 0.000 0.000 0.217 23 A C 2.280 179.904 177.584 0.066 0.000 1.191 23 A CA 1.760 53.865 52.037 0.114 0.000 0.623 23 A CB -1.204 17.846 19.000 0.083 0.000 0.826 23 A HN 0.351 nan 8.150 nan 0.000 0.444 24 L N -1.034 120.220 121.223 0.051 0.000 1.941 24 L HA -0.305 4.035 4.340 0.000 0.000 0.224 24 L C 2.647 179.519 176.870 0.004 0.000 1.081 24 L CA 2.113 56.967 54.840 0.022 0.000 0.784 24 L CB -0.667 41.401 42.059 0.015 0.000 0.894 24 L HN 0.223 nan 8.230 nan 0.000 0.436 25 K N 0.196 120.584 120.400 -0.021 0.000 2.052 25 K HA -0.217 4.103 4.320 0.000 0.000 0.215 25 K C 1.957 178.539 176.600 -0.030 0.000 1.053 25 K CA 1.653 57.911 56.287 -0.047 0.000 0.934 25 K CB -0.886 31.549 32.500 -0.108 0.000 0.717 25 K HN 0.183 nan 8.250 nan 0.000 0.450 26 L N 0.709 121.925 121.223 -0.012 0.000 2.079 26 L HA -0.219 4.121 4.340 0.000 0.000 0.210 26 L C 2.340 179.217 176.870 0.012 0.000 1.081 26 L CA 1.669 56.513 54.840 0.007 0.000 0.752 26 L CB -0.594 41.491 42.059 0.042 0.000 0.896 26 L HN 0.338 nan 8.230 nan 0.000 0.433 27 S N -0.948 114.762 115.700 0.017 0.000 2.447 27 S HA -0.165 4.305 4.470 0.000 0.000 0.233 27 S C 1.380 175.984 174.600 0.008 0.000 1.006 27 S CA 0.744 58.954 58.200 0.016 0.000 0.957 27 S CB -0.301 62.910 63.200 0.020 0.000 0.773 27 S HN 0.488 nan 8.310 nan 0.000 0.507 28 E N 0.806 121.006 120.200 -0.000 0.000 2.359 28 E HA 0.306 4.656 4.350 0.000 0.000 0.187 28 E C -0.671 175.924 176.600 -0.007 0.000 1.081 28 E CA -0.193 56.205 56.400 -0.005 0.000 0.929 28 E CB 0.018 29.712 29.700 -0.010 0.000 1.086 28 E HN 0.563 nan 8.360 nan 0.000 0.462 29 L N 1.599 122.819 121.223 -0.005 0.000 2.325 29 L HA 0.242 4.582 4.340 0.000 0.000 0.278 29 L C 0.731 177.601 176.870 0.000 0.000 1.023 29 L CA -1.012 53.825 54.840 -0.006 0.000 0.811 29 L CB 1.230 43.285 42.059 -0.007 0.000 1.249 29 L HN -0.011 nan 8.230 nan 0.000 0.431 30 E N 2.349 122.548 120.200 -0.000 0.000 2.442 30 E HA -0.025 4.325 4.350 0.000 0.000 0.260 30 E C 0.328 176.932 176.600 0.006 0.000 1.148 30 E CA 0.198 56.600 56.400 0.003 0.000 0.976 30 E CB 0.218 29.919 29.700 0.002 0.000 0.967 30 E HN 0.640 nan 8.360 nan 0.000 0.454 31 N N -1.755 116.950 118.700 0.008 0.000 2.955 31 N HA -0.178 4.562 4.740 0.000 0.000 0.230 31 N C -0.581 174.938 175.510 0.015 0.000 0.891 31 N CA 0.909 53.967 53.050 0.012 0.000 1.002 31 N CB -0.886 37.609 38.487 0.014 0.000 1.063 31 N HN 0.159 nan 8.380 nan 0.000 0.601 32 V N 2.320 122.242 119.914 0.014 0.000 2.328 32 V HA 0.186 4.306 4.120 0.000 0.000 0.278 32 V C 0.774 176.878 176.094 0.015 0.000 1.021 32 V CA -0.355 61.955 62.300 0.017 0.000 0.838 32 V CB 1.795 33.629 31.823 0.017 0.000 0.999 32 V HN -0.012 nan 8.190 nan 0.000 0.447 33 D N 3.406 123.815 120.400 0.016 0.000 2.194 33 D HA 0.197 4.837 4.640 0.000 0.000 0.204 33 D C 0.972 177.281 176.300 0.016 0.000 0.964 33 D CA 1.401 55.410 54.000 0.015 0.000 0.846 33 D CB 0.532 41.341 40.800 0.014 0.000 0.962 33 D HN 0.715 nan 8.370 nan 0.000 0.490 34 G N -1.091 107.721 108.800 0.020 0.000 2.547 34 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 34 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 34 G C -1.860 173.058 174.900 0.029 0.000 1.471 34 G CA -0.527 44.587 45.100 0.023 0.000 0.798 34 G HN -0.057 nan 8.290 nan 0.000 0.504 35 V N 1.313 121.247 119.914 0.033 0.000 2.760 35 V HA 0.588 4.709 4.120 0.000 0.000 0.309 35 V C -0.844 175.277 176.094 0.045 0.000 1.077 35 V CA -1.139 61.186 62.300 0.042 0.000 0.910 35 V CB 2.073 33.926 31.823 0.050 0.000 1.008 35 V HN 0.778 nan 8.190 nan 0.000 0.424 36 N N 4.374 123.103 118.700 0.049 0.000 2.372 36 N HA 0.535 5.276 4.740 0.000 0.000 0.285 36 N C -1.438 174.111 175.510 0.065 0.000 1.008 36 N CA -0.370 52.712 53.050 0.054 0.000 0.880 36 N CB 1.751 40.268 38.487 0.050 0.000 1.239 36 N HN 0.659 nan 8.380 nan 0.000 0.484 37 I N 3.119 123.726 120.570 0.062 0.000 2.382 37 I HA 0.128 4.298 4.170 0.000 0.000 0.285 37 I C -0.498 175.654 176.117 0.059 0.000 1.007 37 I CA -0.768 60.563 61.300 0.051 0.000 1.142 37 I CB 0.937 38.951 38.000 0.023 0.000 1.289 37 I HN 0.520 nan 8.210 nan 0.000 0.453 38 H N 6.515 125.576 119.070 -0.016 0.000 2.519 38 H HA 0.379 4.935 4.556 0.000 0.000 0.316 38 H C -0.895 174.415 175.328 -0.030 0.000 1.065 38 H CA -0.618 55.420 56.048 -0.017 0.000 1.264 38 H CB 1.384 31.140 29.762 -0.010 0.000 1.413 38 H HN 0.451 nan 8.280 nan 0.000 0.465 39 L N 4.811 125.730 121.223 -0.505 0.000 2.385 39 L HA 0.200 4.540 4.340 0.000 0.000 0.281 39 L C 0.466 177.131 176.870 -0.342 0.000 1.106 39 L CA 0.719 55.363 54.840 -0.327 0.000 0.856 39 L CB 0.434 42.348 42.059 -0.241 0.000 1.186 39 L HN 0.745 nan 8.230 nan 0.000 0.453 40 S N 3.264 118.890 115.700 -0.122 0.000 2.355 40 S HA 0.130 4.600 4.470 0.000 0.000 0.216 40 S C 0.287 174.871 174.600 -0.026 0.000 1.037 40 S CA 0.519 58.712 58.200 -0.012 0.000 0.955 40 S CB 0.030 63.256 63.200 0.043 0.000 0.877 40 S HN 0.768 nan 8.310 nan 0.000 0.488 41 E N -0.351 119.830 120.200 -0.031 0.000 2.363 41 E HA 0.407 4.757 4.350 0.000 0.000 0.281 41 E C -1.817 174.777 176.600 -0.011 0.000 0.953 41 E CA -0.355 56.035 56.400 -0.017 0.000 0.778 41 E CB 1.268 30.968 29.700 0.001 0.000 1.220 41 E HN 0.143 nan 8.360 nan 0.000 0.431 42 I N 3.221 123.792 120.570 0.002 0.000 2.437 42 I HA 0.377 4.547 4.170 0.000 0.000 0.298 42 I C -0.139 176.017 176.117 0.065 0.000 0.984 42 I CA -0.527 60.799 61.300 0.043 0.000 1.214 42 I CB 1.315 39.325 38.000 0.016 0.000 1.365 42 I HN 0.496 nan 8.210 nan 0.000 0.469 43 D N 3.269 123.743 120.400 0.123 0.000 2.801 43 D HA 0.290 4.931 4.640 0.000 0.000 0.277 43 D C -0.809 175.583 176.300 0.153 0.000 1.125 43 D CA -0.544 53.508 54.000 0.088 0.000 1.102 43 D CB 0.800 41.618 40.800 0.031 0.000 1.400 43 D HN 0.389 nan 8.370 nan 0.000 0.601 44 Q N 0.193 120.043 119.800 0.084 0.000 2.296 44 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 44 Q C 0.371 176.375 176.000 0.008 0.000 0.981 44 Q CA 0.030 55.893 55.803 0.101 0.000 0.905 44 Q CB 1.218 29.984 28.738 0.046 0.000 1.186 44 Q HN 0.626 nan 8.270 nan 0.000 0.399 45 A N 2.135 124.964 122.820 0.016 0.000 3.367 45 A HA -0.254 4.066 4.320 0.000 0.000 0.270 45 A C 0.605 177.729 177.584 -0.767 0.000 1.135 45 A CA 2.094 53.901 52.037 -0.383 0.000 0.990 45 A CB -1.517 17.404 19.000 -0.132 0.000 1.026 45 A HN 0.637 nan 8.150 nan 0.000 0.763 46 T N -1.563 112.619 114.554 -0.619 0.000 2.901 46 T HA 0.627 4.977 4.350 0.000 0.000 0.293 46 T C -0.964 173.621 174.700 -0.191 0.000 1.084 46 T CA 0.132 62.008 62.100 -0.372 0.000 1.008 46 T CB 1.675 70.447 68.868 -0.160 0.000 1.170 46 T HN 0.568 nan 8.240 nan 0.000 0.509 47 E N 1.646 121.772 120.200 -0.123 0.000 2.321 47 E HA 0.350 4.700 4.350 0.000 0.000 0.278 47 E C -1.416 175.122 176.600 -0.102 0.000 0.902 47 E CA -0.713 55.661 56.400 -0.043 0.000 0.758 47 E CB 1.174 30.880 29.700 0.010 0.000 1.213 47 E HN 0.454 nan 8.360 nan 0.000 0.426 48 N N 3.896 122.548 118.700 -0.080 0.000 2.399 48 N HA 0.573 5.313 4.740 0.000 0.000 0.295 48 N C -0.724 174.733 175.510 -0.089 0.000 1.048 48 N CA -0.275 52.718 53.050 -0.094 0.000 0.886 48 N CB 1.451 39.908 38.487 -0.050 0.000 1.185 48 N HN 0.513 nan 8.380 nan 0.000 0.487 49 I N -1.720 118.793 120.570 -0.095 0.000 3.004 49 I HA 0.519 4.689 4.170 0.000 0.000 0.305 49 I C -1.222 174.884 176.117 -0.017 0.000 1.312 49 I CA -1.004 60.255 61.300 -0.068 0.000 0.992 49 I CB 2.336 40.259 38.000 -0.129 0.000 1.282 49 I HN -0.068 nan 8.210 nan 0.000 0.449 50 K N 4.873 125.301 120.400 0.047 0.000 2.274 50 K HA 0.641 4.961 4.320 0.000 0.000 0.262 50 K C -1.025 175.614 176.600 0.064 0.000 0.961 50 K CA -0.444 55.882 56.287 0.065 0.000 0.833 50 K CB 2.388 34.946 32.500 0.096 0.000 1.102 50 K HN 0.624 nan 8.250 nan 0.000 0.436 51 I N 2.140 122.742 120.570 0.053 0.000 2.362 51 I HA 0.191 4.361 4.170 0.000 0.000 0.289 51 I C -0.106 176.047 176.117 0.061 0.000 0.994 51 I CA -0.601 60.735 61.300 0.060 0.000 1.158 51 I CB 1.835 39.877 38.000 0.071 0.000 1.315 51 I HN 0.296 nan 8.210 nan 0.000 0.451 52 T N 7.380 121.968 114.554 0.056 0.000 2.756 52 T HA 0.566 4.916 4.350 0.000 0.000 0.290 52 T C -0.070 174.659 174.700 0.048 0.000 0.985 52 T CA -0.249 61.878 62.100 0.045 0.000 0.955 52 T CB 0.603 69.490 68.868 0.031 0.000 0.930 52 T HN 0.284 nan 8.240 nan 0.000 0.451 53 I N 4.188 124.788 120.570 0.051 0.000 2.362 53 I HA 0.454 4.624 4.170 0.000 0.000 0.289 53 I C -0.747 175.394 176.117 0.041 0.000 0.994 53 I CA -1.028 60.302 61.300 0.050 0.000 1.158 53 I CB 1.649 39.686 38.000 0.062 0.000 1.315 53 I HN 0.327 nan 8.210 nan 0.000 0.451 54 L N 6.584 127.827 121.223 0.034 0.000 2.325 54 L HA 0.945 5.285 4.340 0.000 0.000 0.281 54 L C -0.185 176.700 176.870 0.025 0.000 1.004 54 L CA 0.305 55.161 54.840 0.027 0.000 0.823 54 L CB 1.436 43.508 42.059 0.022 0.000 1.236 54 L HN 0.711 nan 8.230 nan 0.000 0.415 55 G N 2.899 111.714 108.800 0.025 0.000 2.576 55 G HA2 0.359 4.319 3.960 0.000 0.000 0.290 55 G HA3 0.359 4.319 3.960 0.000 0.000 0.290 55 G C -1.975 172.937 174.900 0.020 0.000 1.442 55 G CA -1.016 44.097 45.100 0.022 0.000 0.792 55 G HN 0.667 nan 8.290 nan 0.000 0.491 56 N N 0.435 119.145 118.700 0.017 0.000 2.419 56 N HA 0.471 5.211 4.740 0.000 0.000 0.277 56 N C -0.119 175.401 175.510 0.017 0.000 1.006 56 N CA -0.725 52.334 53.050 0.015 0.000 0.923 56 N CB 1.484 39.978 38.487 0.012 0.000 1.140 56 N HN 0.723 nan 8.380 nan 0.000 0.488 57 N N 0.828 119.539 118.700 0.019 0.000 2.467 57 N HA -0.190 4.550 4.740 0.000 0.000 0.294 57 N C -1.639 173.887 175.510 0.027 0.000 1.361 57 N CA 0.398 53.461 53.050 0.021 0.000 0.665 57 N CB -0.505 37.992 38.487 0.017 0.000 0.939 57 N HN 0.664 nan 8.380 nan 0.000 0.520 58 L N 1.439 122.684 121.223 0.037 0.000 2.331 58 L HA 0.435 4.775 4.340 0.000 0.000 0.275 58 L C 0.304 177.212 176.870 0.063 0.000 1.022 58 L CA -0.960 53.909 54.840 0.048 0.000 0.812 58 L CB 1.369 43.464 42.059 0.060 0.000 1.257 58 L HN 0.403 nan 8.230 nan 0.000 0.435 59 D N 0.647 121.082 120.400 0.057 0.000 2.443 59 D HA 0.060 4.700 4.640 0.000 0.000 0.221 59 D C 0.449 176.796 176.300 0.078 0.000 1.097 59 D CA -0.230 53.806 54.000 0.061 0.000 0.865 59 D CB 0.700 41.515 40.800 0.025 0.000 1.034 59 D HN 0.352 nan 8.370 nan 0.000 0.511 60 Y N 4.094 124.400 120.300 0.011 0.000 2.070 60 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 60 Y C 1.711 177.619 175.900 0.014 0.000 1.148 60 Y CA 1.761 59.870 58.100 0.014 0.000 1.125 60 Y CB 0.141 38.610 38.460 0.015 0.000 0.975 60 Y HN 0.399 nan 8.280 nan 0.000 0.492 61 E N 0.281 120.432 120.200 -0.081 0.000 2.147 61 E HA -0.328 4.022 4.350 0.000 0.000 0.199 61 E C 2.147 178.656 176.600 -0.151 0.000 1.005 61 E CA 1.791 58.109 56.400 -0.137 0.000 0.810 61 E CB -0.544 29.147 29.700 -0.014 0.000 0.736 61 E HN 0.733 nan 8.360 nan 0.000 0.460 62 Q N -0.107 119.634 119.800 -0.098 0.000 2.137 62 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 62 Q C 2.151 178.085 176.000 -0.110 0.000 0.960 62 Q CA 0.603 56.357 55.803 -0.081 0.000 0.847 62 Q CB 0.135 28.848 28.738 -0.041 0.000 0.915 62 Q HN 0.153 nan 8.270 nan 0.000 0.448 63 I N 1.608 122.096 120.570 -0.136 0.000 2.142 63 I HA -0.292 3.878 4.170 0.000 0.000 0.240 63 I C 2.465 178.468 176.117 -0.189 0.000 1.078 63 I CA 1.661 62.883 61.300 -0.129 0.000 1.343 63 I CB -1.222 36.720 38.000 -0.097 0.000 1.046 63 I HN 0.322 nan 8.210 nan 0.000 0.405 64 K N 0.922 121.100 120.400 -0.370 0.000 2.113 64 K HA -0.191 4.129 4.320 0.000 0.000 0.208 64 K C 2.104 178.602 176.600 -0.170 0.000 1.047 64 K CA 1.782 57.868 56.287 -0.335 0.000 0.928 64 K CB -0.387 31.806 32.500 -0.511 0.000 0.716 64 K HN 0.381 nan 8.250 nan 0.000 0.446 65 G N 0.589 109.297 108.800 -0.152 0.000 2.453 65 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 65 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 65 G C 1.489 176.333 174.900 -0.094 0.000 1.201 65 G CA 1.077 46.117 45.100 -0.101 0.000 0.784 65 G HN 0.201 nan 8.290 nan 0.000 0.545 66 V N 1.291 121.144 119.914 -0.101 0.000 2.282 66 V HA -0.233 3.887 4.120 0.000 0.000 0.249 66 V C 2.795 178.791 176.094 -0.163 0.000 1.057 66 V CA 1.817 64.043 62.300 -0.122 0.000 1.032 66 V CB -0.530 31.226 31.823 -0.111 0.000 0.645 66 V HN 0.391 nan 8.190 nan 0.000 0.447 67 I N -0.180 120.328 120.570 -0.104 0.000 2.179 67 I HA -0.238 3.932 4.170 0.000 0.000 0.242 67 I C 2.608 178.718 176.117 -0.011 0.000 1.088 67 I CA 1.730 63.013 61.300 -0.028 0.000 1.357 67 I CB -0.390 37.670 38.000 0.099 0.000 1.051 67 I HN 0.378 nan 8.210 nan 0.000 0.409 68 E N 0.358 120.544 120.200 -0.024 0.000 2.150 68 E HA -0.127 4.223 4.350 0.000 0.000 0.193 68 E C 0.490 177.070 176.600 -0.033 0.000 0.985 68 E CA 0.501 56.896 56.400 -0.008 0.000 0.814 68 E CB -0.064 29.627 29.700 -0.016 0.000 0.752 68 E HN 0.459 nan 8.360 nan 0.000 0.466 72 G N -0.054 108.907 108.800 0.269 0.000 2.636 72 G HA2 0.499 4.459 3.960 0.000 0.000 0.246 72 G HA3 0.499 4.459 3.960 0.000 0.000 0.246 72 G C -0.632 174.332 174.900 0.107 0.000 1.216 72 G CA 0.361 45.586 45.100 0.209 0.000 0.854 72 G HN 0.870 nan 8.290 nan 0.000 0.572 73 V N 1.214 121.158 119.914 0.049 0.000 2.808 73 V HA 0.277 4.397 4.120 0.000 0.000 0.308 73 V C -0.150 175.981 176.094 0.062 0.000 1.099 73 V CA -0.617 61.721 62.300 0.065 0.000 0.920 73 V CB 2.069 33.951 31.823 0.098 0.000 1.014 73 V HN 0.672 nan 8.190 nan 0.000 0.425 74 I N 3.806 124.445 120.570 0.114 0.000 2.308 74 I HA 0.261 4.431 4.170 0.000 0.000 0.293 74 I C 1.321 177.576 176.117 0.231 0.000 1.078 74 I CA -0.046 61.342 61.300 0.146 0.000 1.292 74 I CB 0.253 38.359 38.000 0.176 0.000 1.423 74 I HN 0.770 nan 8.210 nan 0.000 0.493 75 H N 3.623 122.726 119.070 0.054 0.000 2.403 75 H HA -0.004 4.552 4.556 0.000 0.000 0.298 75 H C 0.731 176.084 175.328 0.043 0.000 1.059 75 H CA 0.588 56.660 56.048 0.040 0.000 1.363 75 H CB 0.546 30.324 29.762 0.026 0.000 1.410 75 H HN 0.677 nan 8.280 nan 0.000 0.528 76 S N -0.508 115.299 115.700 0.180 0.000 2.567 76 S HA 0.297 4.767 4.470 0.000 0.000 0.270 76 S C -1.188 173.464 174.600 0.086 0.000 1.152 76 S CA -1.071 57.191 58.200 0.103 0.000 0.835 76 S CB 2.048 65.293 63.200 0.076 0.000 1.115 76 S HN -0.090 nan 8.310 nan 0.000 0.459 77 V N 3.148 123.087 119.914 0.042 0.000 2.277 77 V HA 0.316 4.436 4.120 0.000 0.000 0.269 77 V C -0.012 176.083 176.094 0.001 0.000 1.036 77 V CA -0.417 61.890 62.300 0.013 0.000 0.821 77 V CB 0.515 32.294 31.823 -0.074 0.000 1.052 77 V HN 0.937 nan 8.190 nan 0.000 0.462 78 D N 2.466 122.876 120.400 0.017 0.000 2.103 78 D HA -0.025 4.615 4.640 0.000 0.000 0.199 78 D C 0.872 177.171 176.300 -0.002 0.000 0.978 78 D CA 1.166 55.172 54.000 0.009 0.000 0.829 78 D CB 0.623 41.433 40.800 0.016 0.000 0.981 78 D HN 0.653 nan 8.370 nan 0.000 0.464 79 E N -0.234 119.965 120.200 -0.001 0.000 2.317 79 E HA 0.491 4.841 4.350 0.000 0.000 0.270 79 E C -1.692 174.902 176.600 -0.010 0.000 0.885 79 E CA -0.599 55.797 56.400 -0.007 0.000 0.760 79 E CB 2.574 32.272 29.700 -0.003 0.000 1.227 79 E HN -0.289 nan 8.360 nan 0.000 0.434 80 V N 3.236 123.140 119.914 -0.017 0.000 2.623 80 V HA 0.371 4.491 4.120 0.000 0.000 0.304 80 V C -0.874 175.212 176.094 -0.012 0.000 1.054 80 V CA -0.811 61.477 62.300 -0.020 0.000 0.882 80 V CB 1.872 33.669 31.823 -0.044 0.000 1.002 80 V HN 0.477 nan 8.190 nan 0.000 0.424 81 V N 3.368 123.279 119.914 -0.004 0.000 2.407 81 V HA 0.918 5.038 4.120 0.000 0.000 0.291 81 V C 0.152 176.246 176.094 0.001 0.000 1.018 81 V CA -0.414 61.885 62.300 -0.002 0.000 0.842 81 V CB 1.497 33.322 31.823 0.002 0.000 0.996 81 V HN 1.040 nan 8.190 nan 0.000 0.426 82 A N 3.332 126.151 122.820 -0.002 0.000 2.435 82 A HA 1.073 5.393 4.320 0.000 0.000 0.304 82 A C 0.220 177.804 177.584 0.001 0.000 1.064 82 A CA 0.022 52.059 52.037 0.000 0.000 0.727 82 A CB 1.925 20.923 19.000 -0.003 0.000 1.284 82 A HN 2.044 nan 8.150 nan 0.000 0.415 83 G N 0.751 109.553 108.800 0.003 0.000 2.280 83 G HA2 0.009 3.969 3.960 0.000 0.000 0.277 83 G HA3 0.009 3.969 3.960 0.000 0.000 0.277 83 G C 0.253 175.155 174.900 0.004 0.000 1.288 83 G CA 0.044 45.146 45.100 0.003 0.000 1.075 83 G HN 0.770 nan 8.290 nan 0.000 0.480 84 K N -0.697 119.704 120.400 0.003 0.000 2.067 84 K HA 0.262 4.582 4.320 0.000 0.000 0.203 84 K C 0.742 177.344 176.600 0.003 0.000 1.048 84 K CA 0.898 57.188 56.287 0.003 0.000 0.954 84 K CB 0.204 32.706 32.500 0.003 0.000 0.737 84 K HN 0.255 nan 8.250 nan 0.000 0.444 85 I N 1.634 122.206 120.570 0.003 0.000 2.437 85 I HA 0.088 4.258 4.170 0.000 0.000 0.298 85 I C -0.034 176.084 176.117 0.002 0.000 0.984 85 I CA -0.931 60.371 61.300 0.002 0.000 1.214 85 I CB 1.248 39.248 38.000 0.001 0.000 1.365 85 I HN 0.033 nan 8.210 nan 0.000 0.469 86 I N 6.661 127.233 120.570 0.003 0.000 2.389 86 I HA 0.082 4.252 4.170 0.000 0.000 0.295 86 I C -0.148 175.969 176.117 0.001 0.000 1.117 86 I CA -0.047 61.254 61.300 0.003 0.000 1.317 86 I CB -0.054 37.948 38.000 0.004 0.000 1.431 86 I HN 0.092 nan 8.210 nan 0.000 0.521 87 V N 7.247 127.161 119.914 -0.000 0.000 2.385 87 V HA 0.167 4.287 4.120 0.000 0.000 0.269 87 V C 0.674 176.766 176.094 -0.003 0.000 1.043 87 V CA -0.746 61.553 62.300 -0.002 0.000 0.906 87 V CB 0.910 32.731 31.823 -0.002 0.000 0.995 87 V HN 0.553 nan 8.190 nan 0.000 0.467 88 E N 2.254 122.452 120.200 -0.003 0.000 2.349 88 E HA 0.207 4.557 4.350 0.000 0.000 0.265 88 E C 0.235 176.832 176.600 -0.005 0.000 1.064 88 E CA -0.125 56.272 56.400 -0.005 0.000 0.886 88 E CB 1.379 31.076 29.700 -0.005 0.000 1.036 88 E HN 0.574 nan 8.360 nan 0.000 0.413 89 S N 1.197 116.893 115.700 -0.007 0.000 2.531 89 S HA 0.161 4.631 4.470 0.000 0.000 0.279 89 S C 0.300 174.896 174.600 -0.007 0.000 1.305 89 S CA -0.619 57.577 58.200 -0.007 0.000 1.058 89 S CB 0.267 63.462 63.200 -0.008 0.000 0.899 89 S HN 0.262 nan 8.310 nan 0.000 0.493 90 V N 0.000 119.910 119.914 -0.006 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 90 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556