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 1de4_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.107 176.117 -0.016 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 2 Q N 6.057 125.899 119.800 0.071 0.000 2.417 2 Q HA 0.606 4.946 4.340 0.000 0.000 0.241 2 Q C -0.703 175.405 176.000 0.179 0.000 1.008 2 Q CA -0.422 55.481 55.803 0.168 0.000 0.901 2 Q CB 1.058 29.875 28.738 0.131 0.000 1.259 2 Q HN 0.494 nan 8.270 nan 0.000 0.489 3 R N 0.319 120.997 120.500 0.297 0.000 2.564 3 R HA 0.290 4.630 4.340 0.000 0.000 0.284 3 R C -0.954 175.568 176.300 0.369 0.000 1.031 3 R CA -0.516 55.745 56.100 0.268 0.000 0.904 3 R CB 2.108 32.542 30.300 0.223 0.000 1.199 3 R HN 0.488 nan 8.270 nan 0.000 0.443 4 T N 3.482 118.201 114.554 0.275 0.000 2.897 4 T HA 0.328 4.678 4.350 0.000 0.000 0.294 4 T C -2.007 172.808 174.700 0.192 0.000 1.004 4 T CA -1.706 60.561 62.100 0.278 0.000 1.106 4 T CB 0.735 69.714 68.868 0.186 0.000 0.949 4 T HN 0.320 nan 8.240 nan 0.000 0.520 5 P HA 0.200 nan 4.420 nan 0.000 0.272 5 P C -1.157 176.164 177.300 0.035 0.000 1.240 5 P CA -0.348 62.764 63.100 0.020 0.000 0.791 5 P CB 0.526 32.035 31.700 -0.319 0.000 0.978 6 K N 2.112 122.536 120.400 0.039 0.000 2.521 6 K HA 0.371 4.691 4.320 0.000 0.000 0.248 6 K C -0.811 175.797 176.600 0.013 0.000 0.978 6 K CA -0.764 55.546 56.287 0.039 0.000 0.947 6 K CB -0.045 32.493 32.500 0.064 0.000 1.165 6 K HN 0.201 nan 8.250 nan 0.000 0.445 7 I N 3.384 123.965 120.570 0.018 0.000 2.441 7 I HA 0.135 4.305 4.170 0.000 0.000 0.287 7 I C -0.072 176.111 176.117 0.110 0.000 1.049 7 I CA 0.248 61.570 61.300 0.037 0.000 1.381 7 I CB 1.356 39.367 38.000 0.018 0.000 1.409 7 I HN 0.521 nan 8.210 nan 0.000 0.523 8 Q N 5.279 125.192 119.800 0.190 0.000 2.337 8 Q HA 0.511 4.851 4.340 0.000 0.000 0.260 8 Q C -1.111 175.139 176.000 0.416 0.000 0.982 8 Q CA -0.737 55.233 55.803 0.277 0.000 0.734 8 Q CB 2.478 31.390 28.738 0.289 0.000 1.272 8 Q HN 0.628 nan 8.270 nan 0.000 0.461 9 V N 0.604 120.732 119.914 0.357 0.000 2.539 9 V HA 0.832 4.952 4.120 0.000 0.000 0.292 9 V C -0.725 175.672 176.094 0.506 0.000 1.045 9 V CA -0.259 62.230 62.300 0.314 0.000 0.945 9 V CB 0.199 32.169 31.823 0.246 0.000 0.993 9 V HN 0.739 nan 8.190 nan 0.000 0.464 10 Y N 1.075 121.386 120.300 0.018 0.000 2.895 10 Y HA 0.816 5.366 4.550 0.000 0.000 0.339 10 Y C -0.487 175.289 175.900 -0.207 0.000 1.363 10 Y CA -0.797 57.333 58.100 0.050 0.000 1.085 10 Y CB 0.449 38.978 38.460 0.115 0.000 1.500 10 Y HN 0.905 nan 8.280 nan 0.000 0.442 11 S N -0.061 115.670 115.700 0.052 0.000 2.607 11 S HA 0.541 5.011 4.470 0.000 0.000 0.303 11 S C 0.491 175.112 174.600 0.034 0.000 1.086 11 S CA -0.494 57.655 58.200 -0.084 0.000 0.995 11 S CB 2.576 65.834 63.200 0.096 0.000 1.084 11 S HN 1.045 nan 8.310 nan 0.000 0.507 12 R N 0.780 121.236 120.500 -0.073 0.000 2.066 12 R HA 0.033 4.373 4.340 0.000 0.000 0.232 12 R C -0.010 176.185 176.300 -0.175 0.000 1.131 12 R CA 1.307 57.282 56.100 -0.209 0.000 0.955 12 R CB -0.292 29.751 30.300 -0.429 0.000 0.851 12 R HN 0.863 nan 8.270 nan 0.000 0.432 13 H N -0.816 118.346 119.070 0.154 0.000 2.679 13 H HA 0.374 4.930 4.556 0.000 0.000 0.367 13 H C -2.433 172.999 175.328 0.172 0.000 1.162 13 H CA -2.970 53.161 56.048 0.138 0.000 1.181 13 H CB 1.694 31.527 29.762 0.119 0.000 1.693 13 H HN 0.019 nan 8.280 nan 0.000 0.538 14 P HA -0.042 nan 4.420 nan 0.000 0.260 14 P C -0.642 176.812 177.300 0.256 0.000 1.185 14 P CA 0.182 63.428 63.100 0.243 0.000 0.763 14 P CB 0.144 31.944 31.700 0.167 0.000 0.776 15 A N 3.977 127.003 122.820 0.344 0.000 2.584 15 A HA -0.003 4.317 4.320 0.000 0.000 0.239 15 A C 0.552 178.259 177.584 0.205 0.000 1.043 15 A CA 0.628 52.889 52.037 0.374 0.000 0.756 15 A CB -0.513 18.825 19.000 0.563 0.000 0.963 15 A HN 0.636 nan 8.150 nan 0.000 0.511 16 E N 3.526 123.812 120.200 0.144 0.000 2.874 16 E HA 0.076 4.426 4.350 0.000 0.000 0.320 16 E C -0.830 175.792 176.600 0.037 0.000 1.141 16 E CA -0.674 55.773 56.400 0.078 0.000 0.774 16 E CB 0.077 29.815 29.700 0.063 0.000 1.542 16 E HN 0.842 nan 8.360 nan 0.000 0.380 17 N N 1.698 120.424 118.700 0.042 0.000 1.903 17 N HA -0.206 4.534 4.740 0.000 0.000 0.309 17 N C 1.066 176.569 175.510 -0.011 0.000 1.241 17 N CA 2.329 55.387 53.050 0.015 0.000 0.802 17 N CB 0.582 39.083 38.487 0.025 0.000 1.026 17 N HN 0.943 nan 8.380 nan 0.000 0.492 18 G N 0.980 109.758 108.800 -0.036 0.000 2.320 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.242 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.242 18 G C -0.143 174.724 174.900 -0.055 0.000 1.033 18 G CA 0.474 45.551 45.100 -0.038 0.000 0.620 18 G HN 0.538 nan 8.290 nan 0.000 0.517 19 K N 1.510 121.873 120.400 -0.061 0.000 2.262 19 K HA 0.634 4.954 4.320 0.000 0.000 0.282 19 K C 0.310 176.839 176.600 -0.119 0.000 1.066 19 K CA 0.044 56.296 56.287 -0.058 0.000 0.901 19 K CB 1.707 34.197 32.500 -0.016 0.000 1.089 19 K HN 0.182 nan 8.250 nan 0.000 0.476 20 S N 2.820 118.451 115.700 -0.114 0.000 2.509 20 S HA 0.018 4.488 4.470 0.000 0.000 0.287 20 S C 0.083 174.607 174.600 -0.126 0.000 1.248 20 S CA -0.015 58.080 58.200 -0.174 0.000 1.089 20 S CB -0.304 62.819 63.200 -0.127 0.000 0.900 20 S HN 0.715 nan 8.310 nan 0.000 0.496 21 N N 2.792 121.373 118.700 -0.200 0.000 3.357 21 N HA 0.608 5.348 4.740 0.000 0.000 0.359 21 N C -1.565 173.960 175.510 0.025 0.000 1.477 21 N CA -0.767 52.305 53.050 0.037 0.000 0.645 21 N CB 0.543 39.096 38.487 0.110 0.000 1.703 21 N HN 0.486 nan 8.380 nan 0.000 0.597 22 F N 0.956 121.063 119.950 0.261 0.000 2.588 22 F HA 0.406 4.933 4.527 0.000 0.000 0.318 22 F C -1.069 174.445 175.800 -0.476 0.000 1.155 22 F CA -0.604 57.373 58.000 -0.038 0.000 0.967 22 F CB 1.647 40.574 39.000 -0.121 0.000 1.236 22 F HN 0.206 nan 8.300 nan 0.000 0.455 23 L N 5.910 126.659 121.223 -0.790 0.000 2.262 23 L HA 0.548 4.888 4.340 0.000 0.000 0.288 23 L C -0.890 175.643 176.870 -0.561 0.000 1.035 23 L CA -0.181 54.005 54.840 -1.091 0.000 0.820 23 L CB 0.118 41.178 42.059 -1.665 0.000 1.204 23 L HN 0.426 nan 8.230 nan 0.000 0.424 24 N N 3.887 122.218 118.700 -0.615 0.000 2.466 24 N HA 0.475 5.215 4.740 0.000 0.000 0.294 24 N C -1.269 174.020 175.510 -0.368 0.000 1.129 24 N CA -0.398 52.338 53.050 -0.525 0.000 0.931 24 N CB 1.907 39.779 38.487 -1.024 0.000 1.193 24 N HN 0.608 nan 8.380 nan 0.000 0.500 25 c N 2.500 121.056 118.600 -0.074 0.000 2.505 25 c HA 0.444 5.014 4.570 0.000 0.000 0.342 25 c C -1.480 172.769 174.090 0.265 0.000 1.121 25 c CA -0.755 55.621 56.329 0.078 0.000 1.306 25 c CB -1.024 41.492 42.510 0.010 0.000 1.897 25 c HN 0.741 nan 8.230 nan 0.000 0.446 26 Y N 7.404 127.829 120.300 0.208 0.000 2.555 26 Y HA 0.543 5.093 4.550 0.000 0.000 0.326 26 Y C -0.069 175.955 175.900 0.208 0.000 0.984 26 Y CA -0.754 57.496 58.100 0.250 0.000 1.298 26 Y CB 0.948 39.605 38.460 0.327 0.000 1.094 26 Y HN 0.736 nan 8.280 nan 0.000 0.500 27 V N 3.148 122.973 119.914 -0.149 0.000 2.649 27 V HA 0.866 4.986 4.120 0.000 0.000 0.292 27 V C -0.123 175.845 176.094 -0.210 0.000 1.055 27 V CA 0.261 62.430 62.300 -0.218 0.000 1.023 27 V CB 0.688 32.305 31.823 -0.343 0.000 0.992 27 V HN 0.852 nan 8.190 nan 0.000 0.480 28 S N 1.494 117.190 115.700 -0.006 0.000 2.625 28 S HA 0.784 5.254 4.470 0.000 0.000 0.271 28 S C 0.695 175.483 174.600 0.313 0.000 1.161 28 S CA 0.091 58.394 58.200 0.171 0.000 0.820 28 S CB 1.077 64.190 63.200 -0.146 0.000 1.137 28 S HN 2.577 nan 8.310 nan 0.000 0.470 29 G N 0.285 109.217 108.800 0.220 0.000 2.196 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.268 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.268 29 G C -0.049 174.968 174.900 0.195 0.000 0.975 29 G CA 0.864 46.058 45.100 0.156 0.000 0.648 29 G HN 1.712 nan 8.290 nan 0.000 0.538 30 F N -0.794 119.202 119.950 0.077 0.000 2.382 30 F HA 0.812 5.339 4.527 0.000 0.000 0.331 30 F C 0.929 176.872 175.800 0.238 0.000 1.121 30 F CA -1.082 56.953 58.000 0.058 0.000 1.183 30 F CB 0.337 39.186 39.000 -0.253 0.000 1.207 30 F HN 0.077 nan 8.300 nan 0.000 0.555 31 H N 1.197 120.438 119.070 0.285 0.000 2.396 31 H HA 0.353 4.909 4.556 0.000 0.000 0.330 31 H C -2.257 173.347 175.328 0.461 0.000 1.271 31 H CA -0.272 55.921 56.048 0.242 0.000 1.927 31 H CB -0.881 28.983 29.762 0.171 0.000 1.537 31 H HN 0.403 nan 8.280 nan 0.000 0.627 32 P HA -0.100 nan 4.420 nan 0.000 0.238 32 P C 0.539 177.956 177.300 0.194 0.000 1.090 32 P CA 1.075 64.203 63.100 0.047 0.000 0.944 32 P CB -0.127 31.661 31.700 0.147 0.000 0.881 33 S N 1.671 117.271 115.700 -0.166 0.000 2.428 33 S HA -0.258 4.212 4.470 0.000 0.000 0.240 33 S C 0.956 175.567 174.600 0.019 0.000 1.036 33 S CA 0.942 58.874 58.200 -0.448 0.000 1.009 33 S CB -0.758 61.621 63.200 -1.369 0.000 0.803 33 S HN 0.423 nan 8.310 nan 0.000 0.486 34 D N 1.517 121.945 120.400 0.047 0.000 2.368 34 D HA 0.260 4.900 4.640 0.000 0.000 0.268 34 D C -0.501 175.923 176.300 0.208 0.000 1.298 34 D CA 0.436 54.489 54.000 0.090 0.000 0.938 34 D CB -0.005 40.827 40.800 0.053 0.000 1.101 34 D HN 0.527 nan 8.370 nan 0.000 0.509 35 I N 2.180 122.832 120.570 0.137 0.000 2.841 35 I HA 0.234 4.404 4.170 0.000 0.000 0.298 35 I C -1.528 174.595 176.117 0.009 0.000 1.304 35 I CA -0.774 60.563 61.300 0.062 0.000 1.019 35 I CB 2.209 40.097 38.000 -0.187 0.000 1.282 35 I HN 0.289 nan 8.210 nan 0.000 0.432 36 E N 6.323 126.499 120.200 -0.040 0.000 2.238 36 E HA 0.728 5.078 4.350 0.000 0.000 0.267 36 E C -1.940 174.551 176.600 -0.183 0.000 0.887 36 E CA -0.748 55.614 56.400 -0.064 0.000 0.769 36 E CB 2.681 32.358 29.700 -0.039 0.000 1.187 36 E HN 0.304 nan 8.360 nan 0.000 0.416 37 V N 2.241 121.961 119.914 -0.323 0.000 2.760 37 V HA 0.412 4.532 4.120 0.000 0.000 0.309 37 V C -1.076 174.695 176.094 -0.538 0.000 1.077 37 V CA -0.854 61.116 62.300 -0.551 0.000 0.910 37 V CB 2.075 33.293 31.823 -1.008 0.000 1.008 37 V HN 0.795 nan 8.190 nan 0.000 0.424 38 D N 3.219 123.412 120.400 -0.345 0.000 2.738 38 D HA 0.536 5.176 4.640 0.000 0.000 0.237 38 D C -0.967 175.235 176.300 -0.164 0.000 1.123 38 D CA -0.328 53.542 54.000 -0.216 0.000 0.856 38 D CB 2.944 43.671 40.800 -0.122 0.000 1.552 38 D HN 0.300 nan 8.370 nan 0.000 0.480 39 L N 2.379 123.535 121.223 -0.111 0.000 2.272 39 L HA 0.355 4.695 4.340 0.000 0.000 0.289 39 L C -0.675 176.191 176.870 -0.007 0.000 1.032 39 L CA -0.769 54.031 54.840 -0.068 0.000 0.810 39 L CB 0.823 42.831 42.059 -0.084 0.000 1.205 39 L HN 0.082 nan 8.230 nan 0.000 0.422 40 L N 4.353 125.597 121.223 0.034 0.000 2.334 40 L HA 0.450 4.790 4.340 0.000 0.000 0.275 40 L C -0.018 176.947 176.870 0.158 0.000 1.036 40 L CA -0.116 54.765 54.840 0.068 0.000 0.807 40 L CB 1.356 43.439 42.059 0.039 0.000 1.231 40 L HN 0.416 nan 8.230 nan 0.000 0.438 41 K N 2.747 123.215 120.400 0.114 0.000 2.559 41 K HA 0.346 4.666 4.320 0.000 0.000 0.249 41 K C -0.440 176.130 176.600 -0.051 0.000 0.958 41 K CA -0.343 55.975 56.287 0.051 0.000 0.901 41 K CB 0.355 32.973 32.500 0.197 0.000 1.124 41 K HN 0.615 nan 8.250 nan 0.000 0.437 42 N N 2.947 121.577 118.700 -0.117 0.000 2.741 42 N HA -0.197 4.543 4.740 0.000 0.000 0.250 42 N C 0.406 175.898 175.510 -0.031 0.000 1.115 42 N CA 1.493 54.496 53.050 -0.079 0.000 0.724 42 N CB -1.154 37.287 38.487 -0.075 0.000 1.090 42 N HN 1.093 nan 8.380 nan 0.000 0.558 43 G N -1.247 107.546 108.800 -0.012 0.000 2.157 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 43 G C -0.397 174.504 174.900 0.002 0.000 0.982 43 G CA 0.395 45.495 45.100 -0.001 0.000 0.650 43 G HN 0.376 nan 8.290 nan 0.000 0.527 44 E N 0.279 120.484 120.200 0.008 0.000 2.199 44 E HA 0.428 4.778 4.350 0.000 0.000 0.269 44 E C 0.625 177.235 176.600 0.017 0.000 0.899 44 E CA -0.929 55.477 56.400 0.010 0.000 0.772 44 E CB 1.179 30.886 29.700 0.011 0.000 1.155 44 E HN 0.687 nan 8.360 nan 0.000 0.408 45 R N 2.378 122.880 120.500 0.005 0.000 2.401 45 R HA 0.324 4.664 4.340 0.000 0.000 0.299 45 R C 0.065 176.368 176.300 0.006 0.000 1.064 45 R CA -0.141 55.957 56.100 -0.003 0.000 1.000 45 R CB -0.054 30.235 30.300 -0.018 0.000 0.973 45 R HN 0.354 nan 8.270 nan 0.000 0.438 46 I N 2.541 123.117 120.570 0.009 0.000 2.519 46 I HA 0.133 4.303 4.170 0.000 0.000 0.287 46 I C 0.524 176.636 176.117 -0.009 0.000 1.047 46 I CA -0.517 60.791 61.300 0.013 0.000 1.381 46 I CB 1.248 39.260 38.000 0.020 0.000 1.417 46 I HN 0.679 nan 8.210 nan 0.000 0.540 47 E N 2.899 123.095 120.200 -0.008 0.000 3.099 47 E HA 0.414 4.764 4.350 0.000 0.000 0.259 47 E C 0.360 176.944 176.600 -0.027 0.000 1.274 47 E CA 0.072 56.461 56.400 -0.019 0.000 1.111 47 E CB 0.272 29.964 29.700 -0.013 0.000 1.327 47 E HN 0.453 nan 8.360 nan 0.000 0.652 48 K N -1.099 119.282 120.400 -0.033 0.000 3.078 48 K HA -0.127 4.193 4.320 0.000 0.000 0.261 48 K C -0.276 176.288 176.600 -0.060 0.000 0.947 48 K CA 1.128 57.391 56.287 -0.039 0.000 0.702 48 K CB -2.841 29.645 32.500 -0.024 0.000 1.318 48 K HN 0.192 nan 8.250 nan 0.000 0.473 49 V N 0.052 119.920 119.914 -0.078 0.000 2.716 49 V HA 0.634 4.754 4.120 0.000 0.000 0.304 49 V C 0.622 176.599 176.094 -0.194 0.000 1.053 49 V CA -0.931 61.305 62.300 -0.107 0.000 0.984 49 V CB 1.827 33.623 31.823 -0.045 0.000 1.021 49 V HN 0.649 nan 8.190 nan 0.000 0.467 50 E N 1.438 121.433 120.200 -0.343 0.000 2.336 50 E HA 0.670 5.020 4.350 0.000 0.000 0.267 50 E C -1.317 174.951 176.600 -0.552 0.000 0.906 50 E CA -0.767 55.332 56.400 -0.502 0.000 0.781 50 E CB 2.709 31.939 29.700 -0.783 0.000 1.261 50 E HN 1.017 nan 8.360 nan 0.000 0.436 51 H N -2.109 116.641 119.070 -0.534 0.000 3.046 51 H HA 0.479 5.035 4.556 0.000 0.000 0.361 51 H C -0.665 174.589 175.328 -0.123 0.000 1.235 51 H CA -1.070 54.708 56.048 -0.449 0.000 1.146 51 H CB 1.360 30.470 29.762 -1.087 0.000 1.859 51 H HN 0.531 nan 8.280 nan 0.000 0.548 52 S N 1.096 116.782 115.700 -0.025 0.000 2.598 52 S HA 0.142 4.612 4.470 0.000 0.000 0.267 52 S C -0.195 174.243 174.600 -0.270 0.000 1.189 52 S CA -0.796 57.370 58.200 -0.057 0.000 1.010 52 S CB 0.575 63.817 63.200 0.070 0.000 1.084 52 S HN 0.683 nan 8.310 nan 0.000 0.541 53 D N 1.025 121.339 120.400 -0.144 0.000 2.264 53 D HA 0.319 4.959 4.640 0.000 0.000 0.250 53 D C -0.097 176.138 176.300 -0.108 0.000 1.113 53 D CA -0.375 53.528 54.000 -0.161 0.000 0.871 53 D CB 1.177 41.915 40.800 -0.103 0.000 1.167 53 D HN 0.439 nan 8.370 nan 0.000 0.447 54 L N 2.177 123.331 121.223 -0.116 0.000 2.514 54 L HA 0.180 4.520 4.340 0.000 0.000 0.280 54 L C 0.093 176.886 176.870 -0.129 0.000 1.223 54 L CA 0.969 55.764 54.840 -0.075 0.000 0.864 54 L CB 0.560 42.575 42.059 -0.072 0.000 1.118 54 L HN 0.319 nan 8.230 nan 0.000 0.494 55 S N 3.073 118.614 115.700 -0.266 0.000 2.727 55 S HA 0.852 5.322 4.470 0.000 0.000 0.278 55 S C -1.346 172.972 174.600 -0.470 0.000 1.186 55 S CA -0.208 57.733 58.200 -0.431 0.000 0.836 55 S CB 0.682 63.532 63.200 -0.584 0.000 1.186 55 S HN 0.769 nan 8.310 nan 0.000 0.499 56 F N -0.454 119.267 119.950 -0.381 0.000 2.662 56 F HA 0.875 5.402 4.527 0.000 0.000 0.312 56 F C -0.423 175.355 175.800 -0.036 0.000 1.113 56 F CA -0.861 56.971 58.000 -0.280 0.000 0.951 56 F CB 0.933 39.683 39.000 -0.416 0.000 1.344 56 F HN 0.407 nan 8.300 nan 0.000 0.462 57 S N 0.455 116.333 115.700 0.297 0.000 2.758 57 S HA 0.364 4.834 4.470 0.000 0.000 0.292 57 S C 0.801 175.383 174.600 -0.030 0.000 1.131 57 S CA -0.962 57.333 58.200 0.158 0.000 0.997 57 S CB 1.543 64.827 63.200 0.140 0.000 1.111 57 S HN 0.718 nan 8.310 nan 0.000 0.552 58 K N 1.372 121.684 120.400 -0.147 0.000 2.107 58 K HA -0.199 4.121 4.320 0.000 0.000 0.211 58 K C 1.029 177.269 176.600 -0.599 0.000 1.049 58 K CA 1.879 57.956 56.287 -0.351 0.000 0.927 58 K CB -0.377 31.988 32.500 -0.225 0.000 0.714 58 K HN 0.689 nan 8.250 nan 0.000 0.452 59 D N -0.929 119.262 120.400 -0.348 0.000 2.323 59 D HA -0.130 4.510 4.640 0.000 0.000 0.239 59 D C -0.301 175.877 176.300 -0.204 0.000 1.129 59 D CA 0.047 53.877 54.000 -0.283 0.000 0.865 59 D CB -0.656 40.088 40.800 -0.093 0.000 0.913 59 D HN 0.435 nan 8.370 nan 0.000 0.517 60 W N 0.549 121.764 121.300 -0.141 0.000 2.902 60 W HA -0.277 4.383 4.660 0.000 0.000 0.278 60 W C 0.203 176.418 176.519 -0.507 0.000 1.066 60 W CA 0.472 57.575 57.345 -0.403 0.000 0.570 60 W CB -2.702 26.508 29.460 -0.418 0.000 2.092 60 W HN 0.166 nan 8.180 nan 0.000 1.423 61 S N 0.405 116.022 115.700 -0.138 0.000 2.523 61 S HA 0.590 5.060 4.470 0.000 0.000 0.275 61 S C -0.165 174.269 174.600 -0.277 0.000 1.281 61 S CA -0.771 57.327 58.200 -0.170 0.000 1.050 61 S CB 0.823 64.011 63.200 -0.020 0.000 0.937 61 S HN 0.053 nan 8.310 nan 0.000 0.492 62 F N 1.934 121.678 119.950 -0.345 0.000 2.380 62 F HA 0.541 5.068 4.527 0.000 0.000 0.325 62 F C 0.278 175.764 175.800 -0.523 0.000 1.136 62 F CA -0.598 57.064 58.000 -0.562 0.000 1.171 62 F CB 0.573 39.021 39.000 -0.920 0.000 1.230 62 F HN 0.755 nan 8.300 nan 0.000 0.554 63 Y N 0.731 121.093 120.300 0.103 0.000 2.482 63 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 63 Y C -2.214 173.887 175.900 0.336 0.000 1.091 63 Y CA -1.916 56.344 58.100 0.267 0.000 1.027 63 Y CB 0.906 39.447 38.460 0.135 0.000 1.306 63 Y HN 0.568 nan 8.280 nan 0.000 0.446 64 L N 4.200 125.751 121.223 0.547 0.000 2.434 64 L HA 0.805 5.145 4.340 0.000 0.000 0.260 64 L C -2.181 174.980 176.870 0.484 0.000 0.983 64 L CA -0.958 54.148 54.840 0.444 0.000 0.820 64 L CB 2.343 44.641 42.059 0.398 0.000 1.361 64 L HN 0.876 nan 8.230 nan 0.000 0.410 65 L N 3.832 125.325 121.223 0.450 0.000 2.356 65 L HA 0.632 4.972 4.340 0.000 0.000 0.277 65 L C -1.758 175.343 176.870 0.384 0.000 0.996 65 L CA -0.022 55.110 54.840 0.487 0.000 0.822 65 L CB 1.422 43.723 42.059 0.403 0.000 1.256 65 L HN 0.541 nan 8.230 nan 0.000 0.413 66 Y N 4.903 125.368 120.300 0.276 0.000 2.446 66 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 66 Y C -0.861 175.171 175.900 0.219 0.000 1.055 66 Y CA -0.207 58.013 58.100 0.200 0.000 1.101 66 Y CB 1.875 40.371 38.460 0.061 0.000 1.221 66 Y HN 0.590 nan 8.280 nan 0.000 0.460 67 Y N -1.507 118.844 120.300 0.084 0.000 2.474 67 Y HA 0.724 5.274 4.550 0.000 0.000 0.326 67 Y C -1.385 174.552 175.900 0.062 0.000 1.160 67 Y CA -1.341 56.755 58.100 -0.007 0.000 1.056 67 Y CB 0.927 39.337 38.460 -0.083 0.000 1.330 67 Y HN 0.447 nan 8.280 nan 0.000 0.447 68 T N 2.410 117.012 114.554 0.081 0.000 2.907 68 T HA 0.336 4.686 4.350 0.000 0.000 0.292 68 T C -1.247 173.435 174.700 -0.030 0.000 1.043 68 T CA -0.880 61.226 62.100 0.009 0.000 1.003 68 T CB 2.139 70.930 68.868 -0.128 0.000 1.084 68 T HN 0.771 nan 8.240 nan 0.000 0.483 69 E N 2.078 122.153 120.200 -0.209 0.000 2.289 69 E HA 0.475 4.825 4.350 0.000 0.000 0.278 69 E C -1.129 175.307 176.600 -0.274 0.000 1.032 69 E CA -0.549 55.365 56.400 -0.809 0.000 0.854 69 E CB 0.388 29.722 29.700 -0.610 0.000 1.046 69 E HN 0.459 nan 8.360 nan 0.000 0.409 70 F N 1.029 120.645 119.950 -0.557 0.000 2.686 70 F HA 0.462 4.989 4.527 0.000 0.000 0.311 70 F C -1.382 174.258 175.800 -0.267 0.000 1.128 70 F CA -1.459 56.325 58.000 -0.360 0.000 0.946 70 F CB 1.481 40.200 39.000 -0.467 0.000 1.336 70 F HN 0.172 nan 8.300 nan 0.000 0.457 71 T N 4.721 119.026 114.554 -0.414 0.000 2.809 71 T HA 0.560 4.910 4.350 0.000 0.000 0.296 71 T C -2.868 171.554 174.700 -0.464 0.000 1.015 71 T CA -1.716 60.113 62.100 -0.451 0.000 0.954 71 T CB 0.675 69.433 68.868 -0.184 0.000 0.950 71 T HN 0.640 nan 8.240 nan 0.000 0.450 72 P HA 0.337 nan 4.420 nan 0.000 0.275 72 P C -0.610 176.698 177.300 0.013 0.000 1.227 72 P CA -0.148 62.829 63.100 -0.205 0.000 0.781 72 P CB 0.998 32.592 31.700 -0.175 0.000 0.906 73 T N -1.661 112.971 114.554 0.130 0.000 2.896 73 T HA 0.299 4.649 4.350 0.000 0.000 0.297 73 T C 0.694 175.448 174.700 0.090 0.000 1.108 73 T CA -0.684 61.462 62.100 0.077 0.000 1.004 73 T CB 1.535 70.433 68.868 0.050 0.000 1.159 73 T HN 0.175 nan 8.240 nan 0.000 0.499 74 E N 0.401 120.630 120.200 0.048 0.000 2.427 74 E HA 0.054 4.404 4.350 0.000 0.000 0.196 74 E C 2.162 178.769 176.600 0.012 0.000 1.028 74 E CA 1.003 57.421 56.400 0.029 0.000 0.864 74 E CB -0.263 29.444 29.700 0.012 0.000 0.813 74 E HN 0.849 nan 8.360 nan 0.000 0.514 75 K N 1.059 121.465 120.400 0.009 0.000 2.067 75 K HA -0.022 4.298 4.320 0.000 0.000 0.203 75 K C 1.000 177.579 176.600 -0.035 0.000 1.048 75 K CA 0.848 57.129 56.287 -0.010 0.000 0.954 75 K CB -0.444 32.051 32.500 -0.008 0.000 0.737 75 K HN 0.034 nan 8.250 nan 0.000 0.444 76 D N 1.463 121.833 120.400 -0.050 0.000 2.382 76 D HA 0.170 4.810 4.640 0.000 0.000 0.245 76 D C -0.529 175.629 176.300 -0.237 0.000 1.120 76 D CA 0.068 53.963 54.000 -0.174 0.000 0.890 76 D CB 1.119 41.777 40.800 -0.236 0.000 1.201 76 D HN 0.325 nan 8.370 nan 0.000 0.433 77 E N 1.261 121.268 120.200 -0.322 0.000 2.199 77 E HA 0.339 4.689 4.350 0.000 0.000 0.269 77 E C -0.852 175.562 176.600 -0.311 0.000 0.899 77 E CA -0.686 55.601 56.400 -0.188 0.000 0.772 77 E CB 1.459 31.119 29.700 -0.067 0.000 1.155 77 E HN 0.308 nan 8.360 nan 0.000 0.408 78 Y N 0.090 120.552 120.300 0.271 0.000 2.409 78 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 78 Y C 0.093 176.110 175.900 0.194 0.000 0.973 78 Y CA -0.775 57.458 58.100 0.221 0.000 1.064 78 Y CB 2.307 40.914 38.460 0.245 0.000 1.207 78 Y HN 0.602 nan 8.280 nan 0.000 0.452 79 A N 0.878 123.852 122.820 0.256 0.000 2.597 79 A HA 0.708 5.028 4.320 0.000 0.000 0.292 79 A C -1.462 176.165 177.584 0.071 0.000 1.057 79 A CA -0.804 51.328 52.037 0.159 0.000 0.674 79 A CB 0.336 19.413 19.000 0.129 0.000 1.278 79 A HN 1.101 nan 8.150 nan 0.000 0.416 80 c N 0.688 119.307 118.600 0.033 0.000 2.455 80 c HA 0.928 5.498 4.570 0.000 0.000 0.320 80 c C -0.044 174.022 174.090 -0.038 0.000 1.226 80 c CA -0.905 55.405 56.329 -0.031 0.000 1.569 80 c CB 0.892 43.357 42.510 -0.076 0.000 2.200 80 c HN 1.161 nan 8.230 nan 0.000 0.491 81 R N 1.974 122.436 120.500 -0.063 0.000 2.346 81 R HA 0.791 5.131 4.340 0.000 0.000 0.311 81 R C -1.601 174.637 176.300 -0.103 0.000 0.983 81 R CA -0.442 55.622 56.100 -0.059 0.000 0.880 81 R CB 1.141 31.415 30.300 -0.044 0.000 1.100 81 R HN 0.593 nan 8.270 nan 0.000 0.453 82 V N 3.477 123.335 119.914 -0.093 0.000 2.384 82 V HA 0.245 4.365 4.120 0.000 0.000 0.287 82 V C -0.459 175.588 176.094 -0.078 0.000 1.020 82 V CA -0.886 61.337 62.300 -0.129 0.000 0.850 82 V CB 1.437 33.164 31.823 -0.158 0.000 0.987 82 V HN 0.778 nan 8.190 nan 0.000 0.436 83 N N 3.740 122.398 118.700 -0.070 0.000 2.424 83 N HA 0.414 5.154 4.740 0.000 0.000 0.271 83 N C -1.014 174.528 175.510 0.054 0.000 0.985 83 N CA -0.203 52.841 53.050 -0.010 0.000 0.921 83 N CB 1.220 39.697 38.487 -0.017 0.000 1.149 83 N HN 0.919 nan 8.380 nan 0.000 0.492 84 H N 0.832 119.874 119.070 -0.047 0.000 2.908 84 H HA 0.222 4.778 4.556 0.000 0.000 0.350 84 H C 1.010 176.345 175.328 0.011 0.000 1.217 84 H CA -0.701 55.335 56.048 -0.019 0.000 1.168 84 H CB 1.929 31.684 29.762 -0.011 0.000 1.891 84 H HN 0.220 nan 8.280 nan 0.000 0.566 85 V N -0.701 118.943 119.914 -0.451 0.000 2.719 85 V HA -0.098 4.022 4.120 0.000 0.000 0.252 85 V C 1.807 177.783 176.094 -0.198 0.000 1.065 85 V CA 1.832 63.959 62.300 -0.289 0.000 1.086 85 V CB -1.072 30.571 31.823 -0.301 0.000 0.700 85 V HN 0.826 nan 8.190 nan 0.000 0.467 86 T N -0.967 113.451 114.554 -0.228 0.000 3.160 86 T HA 0.299 4.649 4.350 0.000 0.000 0.257 86 T C 0.406 175.136 174.700 0.051 0.000 1.147 86 T CA 0.265 62.363 62.100 -0.003 0.000 1.064 86 T CB -0.815 68.142 68.868 0.149 0.000 0.949 86 T HN 0.485 nan 8.240 nan 0.000 0.526 87 L N 0.606 121.853 121.223 0.040 0.000 2.365 87 L HA 0.467 4.807 4.340 0.000 0.000 0.273 87 L C 0.993 177.875 176.870 0.019 0.000 1.000 87 L CA -0.944 53.922 54.840 0.044 0.000 0.819 87 L CB 2.123 44.218 42.059 0.061 0.000 1.284 87 L HN -0.032 nan 8.230 nan 0.000 0.418 88 S N 0.899 116.610 115.700 0.017 0.000 2.335 88 S HA -0.070 4.400 4.470 0.000 0.000 0.216 88 S C 0.354 174.959 174.600 0.007 0.000 1.032 88 S CA 0.963 59.169 58.200 0.009 0.000 1.000 88 S CB -0.047 63.159 63.200 0.010 0.000 0.928 88 S HN 0.570 nan 8.310 nan 0.000 0.434 89 Q N 0.930 120.735 119.800 0.009 0.000 2.306 89 Q HA 0.400 4.740 4.340 0.000 0.000 0.265 89 Q C -2.768 173.236 176.000 0.006 0.000 1.022 89 Q CA -2.316 53.490 55.803 0.006 0.000 0.853 89 Q CB 0.625 29.366 28.738 0.005 0.000 1.327 89 Q HN 0.094 nan 8.270 nan 0.000 0.449 90 P HA -0.098 nan 4.420 nan 0.000 0.252 90 P C -0.690 176.607 177.300 -0.005 0.000 1.183 90 P CA 0.157 63.253 63.100 -0.007 0.000 0.973 90 P CB 0.095 31.785 31.700 -0.017 0.000 0.990 91 K N 4.546 124.946 120.400 -0.000 0.000 2.472 91 K HA 0.090 4.410 4.320 0.000 0.000 0.280 91 K C -0.108 176.491 176.600 -0.002 0.000 1.028 91 K CA 0.020 56.309 56.287 0.004 0.000 1.045 91 K CB 0.051 32.557 32.500 0.010 0.000 0.902 91 K HN 0.411 nan 8.250 nan 0.000 0.478 92 I N 4.085 124.660 120.570 0.008 0.000 2.562 92 I HA 0.296 4.466 4.170 0.000 0.000 0.301 92 I C -0.713 175.423 176.117 0.031 0.000 1.003 92 I CA -1.256 60.052 61.300 0.014 0.000 1.127 92 I CB 2.102 40.112 38.000 0.016 0.000 1.304 92 I HN 0.279 nan 8.210 nan 0.000 0.446 93 V N 5.548 125.489 119.914 0.045 0.000 2.524 93 V HA 0.291 4.411 4.120 0.000 0.000 0.297 93 V C -0.201 175.957 176.094 0.107 0.000 1.035 93 V CA -0.896 61.448 62.300 0.073 0.000 0.867 93 V CB 1.863 33.735 31.823 0.081 0.000 1.004 93 V HN 0.671 nan 8.190 nan 0.000 0.426 94 K N 2.706 123.175 120.400 0.116 0.000 2.107 94 K HA 0.302 4.622 4.320 0.000 0.000 0.251 94 K C -0.719 176.030 176.600 0.248 0.000 1.012 94 K CA -0.537 55.846 56.287 0.161 0.000 0.920 94 K CB 1.229 33.794 32.500 0.108 0.000 1.033 94 K HN 0.630 nan 8.250 nan 0.000 0.478 95 W N 3.222 124.586 121.300 0.107 0.000 2.387 95 W HA 0.105 4.765 4.660 0.000 0.000 0.310 95 W C -0.644 175.950 176.519 0.125 0.000 1.181 95 W CA -0.983 56.440 57.345 0.129 0.000 1.333 95 W CB 0.026 29.586 29.460 0.168 0.000 1.286 95 W HN 0.497 nan 8.180 nan 0.000 0.455 96 D N 5.176 125.498 120.400 -0.130 0.000 2.359 96 D HA 0.029 4.669 4.640 0.000 0.000 0.250 96 D C 1.539 177.467 176.300 -0.620 0.000 1.264 96 D CA 0.088 53.923 54.000 -0.275 0.000 0.911 96 D CB 0.842 41.602 40.800 -0.067 0.000 1.056 96 D HN 0.338 nan 8.370 nan 0.000 0.499 97 R N 3.233 123.236 120.500 -0.829 0.000 2.208 97 R HA -0.208 4.132 4.340 0.000 0.000 0.262 97 R C 0.821 176.912 176.300 -0.349 0.000 1.166 97 R CA 1.446 57.030 56.100 -0.860 0.000 0.987 97 R CB -0.567 29.440 30.300 -0.490 0.000 0.887 97 R HN 0.652 nan 8.270 nan 0.000 0.459 98 D N 0.205 120.491 120.400 -0.190 0.000 2.178 98 D HA -0.051 4.589 4.640 0.000 0.000 0.202 98 D C 1.195 177.526 176.300 0.051 0.000 0.974 98 D CA 1.006 54.980 54.000 -0.043 0.000 0.841 98 D CB 0.114 40.894 40.800 -0.033 0.000 0.953 98 D HN 0.274 nan 8.370 nan 0.000 0.478 99 M N 0.000 119.655 119.600 0.091 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.432 55.300 0.220 0.000 0.988 99 M CB 0.000 32.706 32.600 0.176 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411