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 1baw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLLQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 2 T N 1.357 115.817 114.554 -0.157 0.000 2.965 2 T HA 0.456 4.807 4.350 0.001 0.000 0.306 2 T C -1.384 173.194 174.700 -0.204 0.000 0.991 2 T CA -0.545 61.505 62.100 -0.084 0.000 1.001 2 T CB 0.030 68.850 68.868 -0.081 0.000 0.984 2 T HN 0.188 nan 8.240 nan 0.000 0.446 3 F N 2.133 122.001 119.950 -0.137 0.000 2.405 3 F HA 0.425 4.953 4.527 0.001 0.000 0.355 3 F C 1.219 176.893 175.800 -0.210 0.000 1.121 3 F CA -0.689 57.215 58.000 -0.159 0.000 1.112 3 F CB 1.087 39.977 39.000 -0.184 0.000 1.126 3 F HN 0.292 nan 8.300 nan 0.000 0.481 4 T N 3.859 118.393 114.554 -0.032 0.000 2.767 4 T HA 0.517 4.868 4.350 0.001 0.000 0.288 4 T C -0.377 174.280 174.700 -0.072 0.000 0.963 4 T CA -0.490 61.565 62.100 -0.075 0.000 1.019 4 T CB 1.009 69.849 68.868 -0.046 0.000 0.923 4 T HN 0.245 nan 8.240 nan 0.000 0.468 5 V N 4.924 124.750 119.914 -0.147 0.000 2.409 5 V HA 0.364 4.484 4.120 0.001 0.000 0.291 5 V C 0.081 176.238 176.094 0.106 0.000 1.020 5 V CA -0.991 61.270 62.300 -0.065 0.000 0.848 5 V CB 1.547 33.204 31.823 -0.278 0.000 0.990 5 V HN 0.742 nan 8.190 nan 0.000 0.430 6 K N 5.265 125.753 120.400 0.148 0.000 2.258 6 K HA 0.527 4.848 4.320 0.001 0.000 0.284 6 K C -0.341 176.372 176.600 0.189 0.000 1.051 6 K CA -0.274 56.104 56.287 0.152 0.000 0.923 6 K CB 1.125 33.674 32.500 0.081 0.000 1.046 6 K HN 0.612 nan 8.250 nan 0.000 0.474 7 M N 2.730 122.422 119.600 0.154 0.000 2.319 7 M HA 0.178 4.659 4.480 0.001 0.000 0.343 7 M C 0.236 176.340 176.300 -0.328 0.000 1.364 7 M CA 0.045 55.264 55.300 -0.135 0.000 1.292 7 M CB 0.394 32.937 32.600 -0.095 0.000 1.432 7 M HN 0.901 nan 8.290 nan 0.000 0.448 8 G N 2.228 110.824 108.800 -0.340 0.000 3.445 8 G HA2 0.129 4.090 3.960 0.001 0.000 0.686 8 G HA3 0.129 4.090 3.960 0.001 0.000 0.686 8 G C -0.458 174.399 174.900 -0.071 0.000 1.113 8 G CA -0.555 44.432 45.100 -0.189 0.000 0.974 8 G HN 0.990 nan 8.290 nan 0.000 0.492 9 A N 2.017 124.798 122.820 -0.065 0.000 2.386 9 A HA 0.582 4.903 4.320 0.001 0.000 0.246 9 A C 1.420 178.998 177.584 -0.011 0.000 1.089 9 A CA 0.696 52.719 52.037 -0.024 0.000 0.790 9 A CB 0.296 19.282 19.000 -0.024 0.000 1.042 9 A HN 0.714 nan 8.150 nan 0.000 0.497 10 D N 0.525 120.925 120.400 0.000 0.000 2.178 10 D HA -0.115 4.526 4.640 0.001 0.000 0.201 10 D C 1.813 178.112 176.300 -0.001 0.000 0.980 10 D CA 1.784 55.786 54.000 0.004 0.000 0.842 10 D CB -0.097 40.707 40.800 0.007 0.000 0.948 10 D HN 0.524 nan 8.370 nan 0.000 0.472 11 S N -0.490 115.207 115.700 -0.006 0.000 2.595 11 S HA 0.054 4.524 4.470 0.001 0.000 0.235 11 S C 1.503 176.095 174.600 -0.014 0.000 0.974 11 S CA 1.174 59.369 58.200 -0.008 0.000 0.942 11 S CB -0.362 62.832 63.200 -0.010 0.000 0.766 11 S HN 0.443 nan 8.310 nan 0.000 0.536 12 G N 0.306 109.096 108.800 -0.017 0.000 2.136 12 G HA2 -0.206 3.755 3.960 0.001 0.000 0.242 12 G HA3 -0.206 3.755 3.960 0.001 0.000 0.242 12 G C -0.116 174.758 174.900 -0.043 0.000 0.989 12 G CA 0.303 45.389 45.100 -0.024 0.000 0.682 12 G HN 0.515 nan 8.290 nan 0.000 0.522 13 L N 0.146 121.339 121.223 -0.050 0.000 2.334 13 L HA 0.503 4.844 4.340 0.001 0.000 0.277 13 L C 1.188 177.990 176.870 -0.113 0.000 1.075 13 L CA -0.960 53.838 54.840 -0.069 0.000 0.804 13 L CB 1.279 43.307 42.059 -0.052 0.000 1.174 13 L HN 0.012 nan 8.230 nan 0.000 0.438 14 L N 4.114 125.249 121.223 -0.147 0.000 2.384 14 L HA 0.209 4.550 4.340 0.001 0.000 0.258 14 L C -0.091 176.648 176.870 -0.219 0.000 1.266 14 L CA 0.230 54.934 54.840 -0.226 0.000 1.162 14 L CB -0.543 41.348 42.059 -0.279 0.000 1.375 14 L HN 0.685 nan 8.230 nan 0.000 0.420 15 Q N 0.654 120.301 119.800 -0.256 0.000 2.615 15 Q HA 0.530 4.871 4.340 0.001 0.000 0.298 15 Q C -1.426 174.385 176.000 -0.314 0.000 1.023 15 Q CA -0.862 54.804 55.803 -0.228 0.000 0.768 15 Q CB 2.480 31.173 28.738 -0.076 0.000 1.500 15 Q HN 0.102 nan 8.270 nan 0.000 0.441 16 F N 1.124 121.077 119.950 0.005 0.000 2.415 16 F HA 0.299 4.826 4.527 0.001 0.000 0.348 16 F C 0.035 175.867 175.800 0.053 0.000 1.119 16 F CA -0.415 57.627 58.000 0.070 0.000 1.069 16 F CB 1.459 40.567 39.000 0.180 0.000 1.124 16 F HN 0.365 nan 8.300 nan 0.000 0.472 17 E N 5.928 126.260 120.200 0.220 0.000 2.141 17 E HA 0.391 4.742 4.350 0.001 0.000 0.259 17 E C -2.725 173.943 176.600 0.114 0.000 0.883 17 E CA -2.288 54.188 56.400 0.126 0.000 0.744 17 E CB 1.297 31.038 29.700 0.069 0.000 1.150 17 E HN 0.231 nan 8.360 nan 0.000 0.420 18 P HA 0.188 nan 4.420 nan 0.000 0.279 18 P C -0.247 177.133 177.300 0.134 0.000 1.252 18 P CA -0.169 62.986 63.100 0.092 0.000 0.811 18 P CB 1.497 33.232 31.700 0.059 0.000 1.035 19 A N 2.003 124.890 122.820 0.112 0.000 1.898 19 A HA -0.005 4.316 4.320 0.001 0.000 0.214 19 A C 0.687 178.302 177.584 0.053 0.000 1.183 19 A CA 1.237 53.341 52.037 0.112 0.000 0.622 19 A CB -0.563 18.482 19.000 0.075 0.000 0.824 19 A HN 0.537 nan 8.150 nan 0.000 0.444 20 N N -0.342 118.377 118.700 0.031 0.000 2.372 20 N HA 0.531 5.272 4.740 0.001 0.000 0.291 20 N C -1.555 173.939 175.510 -0.027 0.000 1.024 20 N CA -0.060 52.992 53.050 0.002 0.000 0.873 20 N CB 2.234 40.717 38.487 -0.007 0.000 1.206 20 N HN -0.020 nan 8.380 nan 0.000 0.486 21 V N 1.155 121.022 119.914 -0.078 0.000 2.760 21 V HA 0.408 4.529 4.120 0.001 0.000 0.309 21 V C -0.262 175.645 176.094 -0.312 0.000 1.077 21 V CA -0.645 61.536 62.300 -0.197 0.000 0.910 21 V CB 2.287 33.954 31.823 -0.260 0.000 1.008 21 V HN 0.578 nan 8.190 nan 0.000 0.424 22 T N 3.875 118.189 114.554 -0.400 0.000 2.756 22 T HA 0.636 4.986 4.350 0.001 0.000 0.290 22 T C -0.369 173.857 174.700 -0.789 0.000 0.985 22 T CA -0.296 61.532 62.100 -0.454 0.000 0.955 22 T CB 1.381 70.073 68.868 -0.293 0.000 0.930 22 T HN 0.362 nan 8.240 nan 0.000 0.451 23 V N 3.787 123.226 119.914 -0.792 0.000 2.815 23 V HA 0.476 4.596 4.120 0.001 0.000 0.314 23 V C -0.548 175.153 176.094 -0.656 0.000 1.064 23 V CA -0.977 60.804 62.300 -0.864 0.000 0.952 23 V CB 1.813 33.141 31.823 -0.825 0.000 1.020 23 V HN 0.905 nan 8.190 nan 0.000 0.439 24 H N 2.533 121.510 119.070 -0.155 0.000 2.533 24 H HA 0.438 4.995 4.556 0.001 0.000 0.343 24 H C -2.575 172.740 175.328 -0.022 0.000 1.160 24 H CA -2.240 53.774 56.048 -0.057 0.000 1.218 24 H CB 0.992 30.758 29.762 0.007 0.000 1.566 24 H HN 0.409 nan 8.280 nan 0.000 0.522 25 P HA -0.022 nan 4.420 nan 0.000 0.258 25 P C 0.784 178.157 177.300 0.122 0.000 1.187 25 P CA 1.606 64.778 63.100 0.121 0.000 0.767 25 P CB 0.376 32.143 31.700 0.112 0.000 0.770 26 G N 2.452 111.326 108.800 0.122 0.000 2.259 26 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 26 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 26 G C 0.028 174.986 174.900 0.096 0.000 1.001 26 G CA -0.438 44.720 45.100 0.098 0.000 0.627 26 G HN 0.464 nan 8.290 nan 0.000 0.501 27 D N 1.308 121.785 120.400 0.127 0.000 2.357 27 D HA 0.541 5.182 4.640 0.001 0.000 0.242 27 D C 0.427 176.803 176.300 0.127 0.000 1.153 27 D CA 0.798 54.894 54.000 0.160 0.000 0.918 27 D CB 0.940 41.886 40.800 0.243 0.000 1.181 27 D HN 0.127 nan 8.370 nan 0.000 0.435 28 T N 0.306 114.933 114.554 0.121 0.000 2.829 28 T HA 0.458 4.809 4.350 0.001 0.000 0.280 28 T C -0.343 174.370 174.700 0.023 0.000 0.999 28 T CA -0.680 61.439 62.100 0.031 0.000 0.983 28 T CB 1.458 70.311 68.868 -0.025 0.000 0.968 28 T HN -0.031 nan 8.240 nan 0.000 0.446 29 V N 3.626 123.473 119.914 -0.111 0.000 2.357 29 V HA 0.469 4.590 4.120 0.001 0.000 0.284 29 V C 0.084 175.894 176.094 -0.474 0.000 1.018 29 V CA -0.765 61.333 62.300 -0.338 0.000 0.841 29 V CB 1.379 32.880 31.823 -0.536 0.000 0.991 29 V HN 0.713 nan 8.190 nan 0.000 0.437 30 K N 5.289 125.458 120.400 -0.385 0.000 2.339 30 K HA 0.340 4.661 4.320 0.001 0.000 0.264 30 K C -1.154 175.309 176.600 -0.228 0.000 0.986 30 K CA -0.568 55.584 56.287 -0.225 0.000 0.866 30 K CB 0.950 33.392 32.500 -0.097 0.000 1.103 30 K HN 0.620 nan 8.250 nan 0.000 0.441 31 W N 4.691 125.985 121.300 -0.010 0.000 2.361 31 W HA 0.319 4.979 4.660 0.001 0.000 0.309 31 W C -0.597 175.957 176.519 0.059 0.000 1.122 31 W CA -0.764 56.607 57.345 0.044 0.000 1.208 31 W CB 1.668 31.164 29.460 0.059 0.000 1.246 31 W HN 0.169 nan 8.180 nan 0.000 0.490 32 V N 3.901 123.968 119.914 0.255 0.000 2.487 32 V HA 0.082 4.203 4.120 0.001 0.000 0.298 32 V C 0.230 176.427 176.094 0.172 0.000 1.028 32 V CA -1.084 61.319 62.300 0.172 0.000 0.860 32 V CB 1.531 33.417 31.823 0.104 0.000 0.991 32 V HN 0.357 nan 8.190 nan 0.000 0.427 33 N N 3.861 122.653 118.700 0.153 0.000 2.427 33 N HA 0.057 4.798 4.740 0.001 0.000 0.269 33 N C 0.420 176.008 175.510 0.131 0.000 1.235 33 N CA 0.520 53.665 53.050 0.159 0.000 0.934 33 N CB 0.525 39.093 38.487 0.135 0.000 1.121 33 N HN 0.783 nan 8.380 nan 0.000 0.480 34 N N 2.868 121.645 118.700 0.128 0.000 2.648 34 N HA 0.189 4.930 4.740 0.001 0.000 0.234 34 N C -0.782 174.785 175.510 0.095 0.000 1.034 34 N CA 0.973 54.078 53.050 0.091 0.000 1.205 34 N CB 0.338 38.863 38.487 0.062 0.000 1.573 34 N HN 0.287 nan 8.380 nan 0.000 0.615 35 K N 0.897 121.357 120.400 0.100 0.000 2.281 35 K HA 0.371 4.692 4.320 0.001 0.000 0.242 35 K C -0.356 176.336 176.600 0.152 0.000 0.971 35 K CA -0.775 55.567 56.287 0.091 0.000 0.834 35 K CB 1.499 34.023 32.500 0.040 0.000 1.181 35 K HN 0.353 nan 8.250 nan 0.000 0.435 36 L N 0.039 121.303 121.223 0.068 0.000 3.823 36 L HA -0.212 4.129 4.340 0.001 0.000 0.525 36 L C -2.158 174.656 176.870 -0.093 0.000 1.247 36 L CA -0.366 54.480 54.840 0.011 0.000 0.776 36 L CB -1.478 40.556 42.059 -0.042 0.000 1.443 36 L HN 0.297 nan 8.230 nan 0.000 0.831 37 P HA 0.214 nan 4.420 nan 0.000 0.273 37 P C -1.948 175.192 177.300 -0.266 0.000 1.250 37 P CA -0.838 62.042 63.100 -0.366 0.000 0.793 37 P CB 0.239 31.862 31.700 -0.129 0.000 1.011 38 P HA 0.284 nan 4.420 nan 0.000 0.278 38 P C -0.989 175.843 177.300 -0.779 0.000 1.266 38 P CA 0.157 62.770 63.100 -0.811 0.000 0.807 38 P CB 0.920 31.884 31.700 -1.228 0.000 1.094 39 H N -0.103 118.814 119.070 -0.255 0.000 3.012 39 H HA 0.411 4.968 4.556 0.001 0.000 0.367 39 H C -0.225 175.012 175.328 -0.151 0.000 1.211 39 H CA -0.341 55.630 56.048 -0.128 0.000 1.139 39 H CB 2.161 31.902 29.762 -0.036 0.000 1.838 39 H HN 0.554 nan 8.280 nan 0.000 0.550 40 N N 0.695 119.418 118.700 0.038 0.000 2.610 40 N HA 0.318 5.059 4.740 0.001 0.000 0.264 40 N C -1.412 174.042 175.510 -0.094 0.000 1.348 40 N CA -0.712 52.308 53.050 -0.050 0.000 0.819 40 N CB 1.303 39.751 38.487 -0.066 0.000 1.521 40 N HN 0.310 nan 8.380 nan 0.000 0.497 41 I N 0.496 120.913 120.570 -0.255 0.000 2.328 41 I HA 0.399 4.570 4.170 0.001 0.000 0.287 41 I C -0.579 175.294 176.117 -0.406 0.000 1.012 41 I CA -0.250 60.781 61.300 -0.447 0.000 1.195 41 I CB 0.994 38.472 38.000 -0.869 0.000 1.350 41 I HN 0.379 nan 8.210 nan 0.000 0.464 42 L N 6.391 127.289 121.223 -0.542 0.000 2.356 42 L HA 0.565 4.906 4.340 0.001 0.000 0.277 42 L C -1.082 175.527 176.870 -0.435 0.000 0.996 42 L CA -0.511 54.026 54.840 -0.504 0.000 0.822 42 L CB 1.410 42.987 42.059 -0.803 0.000 1.256 42 L HN 0.342 nan 8.230 nan 0.000 0.413 43 F N 0.966 120.907 119.950 -0.015 0.000 2.444 43 F HA 0.276 4.804 4.527 0.001 0.000 0.342 43 F C 0.384 176.282 175.800 0.164 0.000 1.121 43 F CA -0.653 57.436 58.000 0.149 0.000 0.997 43 F CB 1.563 40.671 39.000 0.181 0.000 1.130 43 F HN 0.416 nan 8.300 nan 0.000 0.454 44 D N 2.231 122.860 120.400 0.383 0.000 2.313 44 D HA 0.023 4.664 4.640 0.001 0.000 0.247 44 D C 1.149 177.577 176.300 0.214 0.000 1.094 44 D CA -0.198 53.968 54.000 0.276 0.000 0.925 44 D CB 0.914 41.856 40.800 0.237 0.000 1.188 44 D HN 0.628 nan 8.370 nan 0.000 0.430 45 D N 2.556 123.046 120.400 0.150 0.000 2.190 45 D HA -0.242 4.399 4.640 0.001 0.000 0.200 45 D C 0.731 177.081 176.300 0.083 0.000 0.992 45 D CA 1.227 55.290 54.000 0.105 0.000 0.854 45 D CB -0.024 40.821 40.800 0.075 0.000 0.936 45 D HN 0.419 nan 8.370 nan 0.000 0.462 46 K N -0.521 119.928 120.400 0.082 0.000 2.374 46 K HA 0.095 4.416 4.320 0.001 0.000 0.196 46 K C 1.228 177.865 176.600 0.061 0.000 1.023 46 K CA -0.037 56.283 56.287 0.056 0.000 1.103 46 K CB 0.557 33.082 32.500 0.041 0.000 0.848 46 K HN 0.011 nan 8.250 nan 0.000 0.528 47 Q N 0.488 120.353 119.800 0.108 0.000 2.247 47 Q HA 0.074 4.414 4.340 0.001 0.000 0.204 47 Q C 0.368 176.434 176.000 0.110 0.000 0.872 47 Q CA 0.170 56.050 55.803 0.129 0.000 0.951 47 Q CB 0.725 29.586 28.738 0.205 0.000 1.099 47 Q HN 0.163 nan 8.270 nan 0.000 0.501 48 V N -2.782 117.149 119.914 0.029 0.000 2.960 48 V HA 0.682 4.803 4.120 0.001 0.000 0.315 48 V C -2.760 173.206 176.094 -0.212 0.000 1.087 48 V CA -3.099 59.100 62.300 -0.168 0.000 0.982 48 V CB 1.645 33.430 31.823 -0.063 0.000 1.039 48 V HN -0.192 nan 8.190 nan 0.000 0.437 49 P HA 0.261 nan 4.420 nan 0.000 0.261 49 P C 0.992 178.236 177.300 -0.093 0.000 1.183 49 P CA 2.054 65.032 63.100 -0.202 0.000 0.761 49 P CB 0.509 32.080 31.700 -0.215 0.000 0.785 50 G N 3.889 112.656 108.800 -0.055 0.000 2.184 50 G HA2 -0.173 3.788 3.960 0.001 0.000 0.264 50 G HA3 -0.173 3.788 3.960 0.001 0.000 0.264 50 G C 0.692 175.582 174.900 -0.016 0.000 0.975 50 G CA 0.322 45.406 45.100 -0.027 0.000 0.642 50 G HN 0.966 nan 8.290 nan 0.000 0.536 51 A N -1.526 121.283 122.820 -0.018 0.000 2.832 51 A HA -0.022 4.299 4.320 0.001 0.000 0.280 51 A C 1.159 178.750 177.584 0.012 0.000 1.464 51 A CA 1.919 53.958 52.037 0.003 0.000 0.804 51 A CB -1.879 17.125 19.000 0.007 0.000 1.020 51 A HN 2.307 nan 8.150 nan 0.000 0.563 52 S N -0.434 115.271 115.700 0.008 0.000 2.430 52 S HA 0.298 4.769 4.470 0.001 0.000 0.282 52 S C 1.289 175.908 174.600 0.031 0.000 1.186 52 S CA 0.264 58.472 58.200 0.014 0.000 1.060 52 S CB 0.533 63.736 63.200 0.005 0.000 0.966 52 S HN 0.509 nan 8.310 nan 0.000 0.501 53 K N 3.895 124.313 120.400 0.031 0.000 2.148 53 K HA -0.079 4.241 4.320 0.001 0.000 0.204 53 K C 1.555 178.177 176.600 0.037 0.000 1.050 53 K CA 1.303 57.616 56.287 0.042 0.000 0.942 53 K CB -0.038 32.483 32.500 0.035 0.000 0.724 53 K HN 0.747 nan 8.250 nan 0.000 0.446 54 E N 0.484 120.696 120.200 0.020 0.000 2.110 54 E HA -0.203 4.148 4.350 0.001 0.000 0.193 54 E C 1.952 178.559 176.600 0.012 0.000 0.988 54 E CA 0.879 57.285 56.400 0.009 0.000 0.804 54 E CB -0.005 29.691 29.700 -0.007 0.000 0.745 54 E HN 0.133 nan 8.360 nan 0.000 0.458 55 L N 0.613 121.847 121.223 0.018 0.000 2.072 55 L HA -0.039 4.302 4.340 0.001 0.000 0.205 55 L C 2.169 179.075 176.870 0.060 0.000 1.079 55 L CA 1.871 56.732 54.840 0.036 0.000 0.752 55 L CB -0.545 41.548 42.059 0.057 0.000 0.906 55 L HN -0.000 nan 8.230 nan 0.000 0.436 56 A N -0.687 122.178 122.820 0.075 0.000 1.902 56 A HA -0.221 4.099 4.320 0.001 0.000 0.217 56 A C 1.978 179.629 177.584 0.113 0.000 1.181 56 A CA 1.925 54.031 52.037 0.115 0.000 0.623 56 A CB -0.855 18.244 19.000 0.164 0.000 0.818 56 A HN 0.532 nan 8.150 nan 0.000 0.443 57 D N -0.281 120.166 120.400 0.078 0.000 2.178 57 D HA -0.100 4.541 4.640 0.001 0.000 0.201 57 D C 1.884 178.213 176.300 0.049 0.000 0.980 57 D CA 1.220 55.255 54.000 0.059 0.000 0.842 57 D CB -0.218 40.604 40.800 0.035 0.000 0.948 57 D HN 0.505 nan 8.370 nan 0.000 0.472 58 K N 0.022 120.450 120.400 0.047 0.000 2.155 58 K HA 0.041 4.361 4.320 0.001 0.000 0.203 58 K C 2.133 178.786 176.600 0.089 0.000 1.052 58 K CA 0.467 56.787 56.287 0.056 0.000 0.948 58 K CB 0.113 32.643 32.500 0.050 0.000 0.728 58 K HN 0.172 nan 8.250 nan 0.000 0.448 59 L N 0.580 121.835 121.223 0.055 0.000 2.270 59 L HA 0.019 4.359 4.340 0.001 0.000 0.210 59 L C 0.658 177.683 176.870 0.258 0.000 1.104 59 L CA 0.101 54.955 54.840 0.023 0.000 0.804 59 L CB -0.056 41.716 42.059 -0.479 0.000 0.937 59 L HN -0.099 nan 8.230 nan 0.000 0.450 60 S N 0.247 116.092 115.700 0.242 0.000 2.481 60 S HA -0.002 4.469 4.470 0.001 0.000 0.282 60 S C 0.264 174.835 174.600 -0.048 0.000 1.243 60 S CA -0.135 58.176 58.200 0.184 0.000 1.078 60 S CB -0.165 63.111 63.200 0.126 0.000 0.916 60 S HN 0.185 nan 8.310 nan 0.000 0.495 61 H N 3.389 122.273 119.070 -0.310 0.000 2.788 61 H HA 0.237 4.793 4.556 0.001 0.000 0.254 61 H C 1.260 176.398 175.328 -0.317 0.000 1.541 61 H CA -0.163 55.576 56.048 -0.515 0.000 1.295 61 H CB 0.234 29.395 29.762 -1.002 0.000 1.592 61 H HN 0.655 nan 8.280 nan 0.000 0.545 62 S N 3.017 118.561 115.700 -0.260 0.000 2.359 62 S HA -0.121 4.350 4.470 0.001 0.000 0.224 62 S C 0.733 175.254 174.600 -0.131 0.000 1.035 62 S CA 0.861 58.962 58.200 -0.166 0.000 1.018 62 S CB 0.139 63.255 63.200 -0.139 0.000 0.876 62 S HN 0.750 nan 8.310 nan 0.000 0.448 63 Q N 0.836 120.506 119.800 -0.216 0.000 2.361 63 Q HA 0.232 4.573 4.340 0.001 0.000 0.276 63 Q C -0.549 175.484 176.000 0.054 0.000 1.022 63 Q CA 0.024 55.772 55.803 -0.092 0.000 0.898 63 Q CB 0.486 29.136 28.738 -0.146 0.000 1.246 63 Q HN 0.462 nan 8.270 nan 0.000 0.410 64 L N 2.768 124.001 121.223 0.017 0.000 2.380 64 L HA 0.218 4.559 4.340 0.001 0.000 0.273 64 L C 0.053 176.857 176.870 -0.109 0.000 1.138 64 L CA 0.191 54.959 54.840 -0.120 0.000 0.832 64 L CB 0.284 42.197 42.059 -0.242 0.000 1.124 64 L HN 0.488 nan 8.230 nan 0.000 0.454 65 M N 2.785 122.244 119.600 -0.236 0.000 2.205 65 M HA 0.288 4.769 4.480 0.001 0.000 0.344 65 M C -0.299 175.833 176.300 -0.281 0.000 1.085 65 M CA -0.079 55.151 55.300 -0.116 0.000 1.001 65 M CB 1.533 34.086 32.600 -0.078 0.000 1.626 65 M HN 0.457 nan 8.290 nan 0.000 0.442 66 F N -0.552 119.406 119.950 0.014 0.000 2.490 66 F HA 0.110 4.638 4.527 0.001 0.000 0.280 66 F C 1.585 177.396 175.800 0.017 0.000 1.030 66 F CA -0.197 57.804 58.000 0.001 0.000 1.367 66 F CB 0.087 39.084 39.000 -0.005 0.000 1.131 66 F HN 0.500 nan 8.300 nan 0.000 0.632 67 S N 2.011 117.844 115.700 0.221 0.000 2.548 67 S HA 0.342 4.813 4.470 0.001 0.000 0.277 67 S C -2.740 171.924 174.600 0.107 0.000 1.315 67 S CA -1.482 56.801 58.200 0.137 0.000 1.050 67 S CB 0.750 64.016 63.200 0.108 0.000 0.918 67 S HN -0.183 nan 8.310 nan 0.000 0.497 68 P HA 0.328 nan 4.420 nan 0.000 0.268 68 P C 1.150 178.495 177.300 0.075 0.000 1.204 68 P CA 0.907 64.056 63.100 0.083 0.000 0.768 68 P CB 0.503 32.244 31.700 0.070 0.000 0.842 69 G N 1.751 110.598 108.800 0.078 0.000 2.284 69 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 69 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 69 G C 0.110 175.056 174.900 0.077 0.000 1.009 69 G CA -0.452 44.690 45.100 0.070 0.000 0.625 69 G HN 0.544 nan 8.290 nan 0.000 0.501 70 E N 1.883 122.133 120.200 0.083 0.000 2.465 70 E HA 0.396 4.747 4.350 0.001 0.000 0.260 70 E C 0.636 177.293 176.600 0.095 0.000 0.980 70 E CA 0.828 57.278 56.400 0.083 0.000 0.927 70 E CB 0.516 30.262 29.700 0.077 0.000 0.934 70 E HN 0.622 nan 8.360 nan 0.000 0.459 71 S N 3.035 118.799 115.700 0.106 0.000 2.638 71 S HA 0.562 5.033 4.470 0.001 0.000 0.302 71 S C -1.253 173.472 174.600 0.209 0.000 1.096 71 S CA -0.891 57.397 58.200 0.147 0.000 0.953 71 S CB 1.519 64.788 63.200 0.115 0.000 1.107 71 S HN 0.503 nan 8.310 nan 0.000 0.503 72 Y N 0.350 120.713 120.300 0.104 0.000 2.330 72 Y HA 0.483 5.033 4.550 0.001 0.000 0.324 72 Y C -1.248 174.801 175.900 0.249 0.000 1.093 72 Y CA -0.813 57.358 58.100 0.117 0.000 1.103 72 Y CB 1.290 39.736 38.460 -0.023 0.000 1.183 72 Y HN 0.916 nan 8.280 nan 0.000 0.433 73 E N 6.395 126.444 120.200 -0.253 0.000 2.221 73 E HA 0.680 5.031 4.350 0.001 0.000 0.268 73 E C -1.185 175.124 176.600 -0.486 0.000 0.933 73 E CA -1.009 55.224 56.400 -0.278 0.000 0.809 73 E CB 2.744 32.362 29.700 -0.137 0.000 1.190 73 E HN 0.570 nan 8.360 nan 0.000 0.406 74 I N 1.958 122.290 120.570 -0.397 0.000 2.531 74 I HA 0.110 4.281 4.170 0.001 0.000 0.283 74 I C -0.474 175.297 176.117 -0.576 0.000 1.083 74 I CA -0.644 60.321 61.300 -0.558 0.000 1.071 74 I CB 1.935 39.530 38.000 -0.676 0.000 1.210 74 I HN 0.495 nan 8.210 nan 0.000 0.450 75 T N 2.485 116.754 114.554 -0.475 0.000 2.739 75 T HA 0.397 4.748 4.350 0.001 0.000 0.298 75 T C -0.214 174.179 174.700 -0.513 0.000 0.929 75 T CA -0.313 61.599 62.100 -0.314 0.000 1.014 75 T CB -0.150 68.637 68.868 -0.136 0.000 0.914 75 T HN 0.191 nan 8.240 nan 0.000 0.509 76 F N 3.843 123.535 119.950 -0.429 0.000 2.679 76 F HA 0.214 4.742 4.527 0.002 0.000 0.351 76 F C 1.735 177.487 175.800 -0.079 0.000 1.279 76 F CA -0.518 57.181 58.000 -0.502 0.000 1.227 76 F CB -0.794 37.945 39.000 -0.435 0.000 1.623 76 F HN 0.764 nan 8.300 nan 0.000 0.666 77 S N -0.121 115.708 115.700 0.216 0.000 2.632 77 S HA 0.011 4.482 4.470 0.001 0.000 0.254 77 S C 1.671 176.442 174.600 0.285 0.000 1.291 77 S CA -0.173 58.174 58.200 0.246 0.000 0.974 77 S CB 0.527 63.859 63.200 0.220 0.000 1.016 77 S HN 0.536 nan 8.310 nan 0.000 0.579 78 S N -0.530 115.274 115.700 0.173 0.000 2.440 78 S HA -0.190 4.281 4.470 0.001 0.000 0.238 78 S C 1.119 175.790 174.600 0.118 0.000 1.010 78 S CA 1.491 59.770 58.200 0.131 0.000 0.972 78 S CB -0.971 62.276 63.200 0.079 0.000 0.774 78 S HN 0.758 nan 8.310 nan 0.000 0.501 79 D N 0.777 121.235 120.400 0.096 0.000 2.117 79 D HA 0.065 4.706 4.640 0.001 0.000 0.197 79 D C -0.171 176.065 176.300 -0.107 0.000 0.987 79 D CA 0.770 54.729 54.000 -0.068 0.000 0.829 79 D CB -0.163 40.494 40.800 -0.239 0.000 0.961 79 D HN 0.423 nan 8.370 nan 0.000 0.460 80 F N 0.848 120.845 119.950 0.078 0.000 2.495 80 F HA 0.249 4.776 4.527 0.001 0.000 0.365 80 F C -1.568 174.345 175.800 0.188 0.000 1.090 80 F CA -2.087 56.005 58.000 0.154 0.000 1.235 80 F CB 0.030 39.156 39.000 0.210 0.000 1.119 80 F HN -0.122 nan 8.300 nan 0.000 0.562 81 P HA 0.236 nan 4.420 nan 0.000 0.271 81 P C -1.009 176.457 177.300 0.276 0.000 1.244 81 P CA -0.425 62.809 63.100 0.223 0.000 0.793 81 P CB 0.583 32.365 31.700 0.137 0.000 0.984 82 A N 0.618 123.534 122.820 0.160 0.000 2.303 82 A HA 0.769 5.090 4.320 0.001 0.000 0.317 82 A C 0.358 177.992 177.584 0.084 0.000 1.149 82 A CA 0.362 52.479 52.037 0.133 0.000 0.822 82 A CB 0.191 19.239 19.000 0.079 0.000 1.131 82 A HN 0.751 nan 8.150 nan 0.000 0.493 83 G N -0.243 108.609 108.800 0.086 0.000 2.357 83 G HA2 0.493 4.454 3.960 0.001 0.000 0.289 83 G HA3 0.493 4.454 3.960 0.001 0.000 0.289 83 G C -0.358 174.571 174.900 0.048 0.000 1.302 83 G CA -0.105 45.003 45.100 0.013 0.000 0.936 83 G HN 1.704 nan 8.290 nan 0.000 0.513 84 T N -1.724 112.828 114.554 -0.003 0.000 2.845 84 T HA 0.645 4.996 4.350 0.001 0.000 0.288 84 T C -0.989 173.748 174.700 0.060 0.000 0.980 84 T CA -0.296 61.851 62.100 0.079 0.000 1.071 84 T CB 1.397 70.296 68.868 0.051 0.000 0.941 84 T HN 0.618 nan 8.240 nan 0.000 0.487 85 Y N 1.181 121.576 120.300 0.158 0.000 2.388 85 Y HA 0.405 4.955 4.550 0.002 0.000 0.328 85 Y C 0.649 176.808 175.900 0.433 0.000 0.963 85 Y CA -0.885 57.418 58.100 0.339 0.000 1.240 85 Y CB 1.447 40.159 38.460 0.420 0.000 1.118 85 Y HN 0.716 nan 8.280 nan 0.000 0.484 86 T N 4.805 119.628 114.554 0.449 0.000 2.799 86 T HA 0.445 4.796 4.350 0.001 0.000 0.286 86 T C -0.805 174.049 174.700 0.257 0.000 0.973 86 T CA -0.424 61.835 62.100 0.264 0.000 1.035 86 T CB 0.128 69.076 68.868 0.134 0.000 0.932 86 T HN 0.501 nan 8.240 nan 0.000 0.469 87 Y N 1.199 121.444 120.300 -0.092 0.000 2.634 87 Y HA 0.827 5.378 4.550 0.002 0.000 0.340 87 Y C -0.984 174.882 175.900 -0.058 0.000 1.058 87 Y CA -1.989 55.864 58.100 -0.412 0.000 1.081 87 Y CB 1.150 38.847 38.460 -1.271 0.000 1.295 87 Y HN 0.731 nan 8.280 nan 0.000 0.487 88 Y N -1.412 118.847 120.300 -0.069 0.000 2.670 88 Y HA 0.625 5.176 4.550 0.002 0.000 0.334 88 Y C -1.613 174.397 175.900 0.184 0.000 1.185 88 Y CA -2.425 55.718 58.100 0.071 0.000 1.053 88 Y CB 0.913 39.387 38.460 0.023 0.000 1.298 88 Y HN 1.039 nan 8.280 nan 0.000 0.459 89 C N 2.547 122.047 119.300 0.333 0.000 2.264 89 C HA 0.795 5.256 4.460 0.001 0.000 0.324 89 C C 1.480 176.592 174.990 0.202 0.000 1.267 89 C CA 0.274 59.413 59.018 0.201 0.000 1.618 89 C CB -0.479 27.400 27.740 0.232 0.000 2.278 89 C HN 1.094 nan 8.230 nan 0.000 0.499 90 A N 7.496 130.358 122.820 0.069 0.000 1.877 90 A HA 0.029 4.349 4.320 0.001 0.000 0.216 90 A C 0.197 177.798 177.584 0.027 0.000 1.186 90 A CA 1.775 53.892 52.037 0.133 0.000 0.620 90 A CB -1.395 17.634 19.000 0.049 0.000 0.822 90 A HN 0.831 nan 8.150 nan 0.000 0.443 91 P HA -0.116 nan 4.420 nan 0.000 0.223 91 P C -0.100 177.001 177.300 -0.333 0.000 1.151 91 P CA 1.234 64.160 63.100 -0.290 0.000 0.787 91 P CB -0.313 31.085 31.700 -0.503 0.000 0.788 92 H N -1.467 117.635 119.070 0.054 0.000 2.492 92 H HA 0.318 4.875 4.556 0.001 0.000 0.264 92 H C 1.932 177.294 175.328 0.057 0.000 1.150 92 H CA -0.430 55.643 56.048 0.043 0.000 0.962 92 H CB 0.368 30.154 29.762 0.040 0.000 1.766 92 H HN -0.076 nan 8.280 nan 0.000 0.589 93 R N 0.635 121.226 120.500 0.151 0.000 2.075 93 R HA -0.064 4.277 4.340 0.001 0.000 0.232 93 R C 2.210 178.546 176.300 0.060 0.000 1.126 93 R CA 1.335 57.508 56.100 0.122 0.000 0.963 93 R CB -0.242 30.116 30.300 0.097 0.000 0.858 93 R HN 0.454 nan 8.270 nan 0.000 0.435 94 G N -0.368 108.465 108.800 0.054 0.000 2.471 94 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 94 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 94 G C 1.276 176.196 174.900 0.034 0.000 1.125 94 G CA 0.605 45.724 45.100 0.032 0.000 0.775 94 G HN 0.446 nan 8.290 nan 0.000 0.548 95 A N -0.245 122.608 122.820 0.055 0.000 2.238 95 A HA 0.466 4.787 4.320 0.001 0.000 0.208 95 A C 1.909 179.503 177.584 0.017 0.000 1.177 95 A CA 1.229 53.285 52.037 0.031 0.000 0.804 95 A CB -0.419 18.598 19.000 0.028 0.000 0.823 95 A HN 1.559 nan 8.150 nan 0.000 0.482 96 G N -1.016 107.801 108.800 0.028 0.000 2.182 96 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 96 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 96 G C 0.171 175.089 174.900 0.030 0.000 1.042 96 G CA 0.315 45.427 45.100 0.020 0.000 0.775 96 G HN 0.617 nan 8.290 nan 0.000 0.501 97 M N 1.292 120.923 119.600 0.052 0.000 3.237 97 M HA 0.473 4.954 4.480 0.001 0.000 0.266 97 M C -0.173 176.236 176.300 0.182 0.000 1.456 97 M CA -0.026 55.288 55.300 0.023 0.000 1.593 97 M CB 0.000 32.566 32.600 -0.057 0.000 1.129 97 M HN 0.016 nan 8.290 nan 0.000 0.547 98 V N 2.316 122.329 119.914 0.165 0.000 2.815 98 V HA 0.917 5.038 4.120 0.001 0.000 0.314 98 V C 0.454 176.532 176.094 -0.027 0.000 1.064 98 V CA -0.789 61.568 62.300 0.095 0.000 0.952 98 V CB 1.867 33.697 31.823 0.013 0.000 1.020 98 V HN 0.765 nan 8.190 nan 0.000 0.439 99 G N 1.644 110.107 108.800 -0.562 0.000 2.730 99 G HA2 0.779 4.740 3.960 0.001 0.000 0.289 99 G HA3 0.779 4.740 3.960 0.001 0.000 0.289 99 G C -1.502 173.003 174.900 -0.659 0.000 1.341 99 G CA -0.753 43.812 45.100 -0.890 0.000 0.932 99 G HN 0.683 nan 8.290 nan 0.000 0.481 100 K N -0.048 120.219 120.400 -0.221 0.000 2.571 100 K HA 0.495 4.816 4.320 0.001 0.000 0.252 100 K C -1.685 175.017 176.600 0.171 0.000 0.956 100 K CA -0.609 55.711 56.287 0.054 0.000 0.822 100 K CB 1.749 34.255 32.500 0.010 0.000 1.286 100 K HN 0.397 nan 8.250 nan 0.000 0.439 101 I N 3.232 123.961 120.570 0.264 0.000 2.389 101 I HA 0.267 4.438 4.170 0.001 0.000 0.288 101 I C -0.587 175.548 176.117 0.029 0.000 0.999 101 I CA -0.798 60.545 61.300 0.072 0.000 1.129 101 I CB 2.274 40.281 38.000 0.011 0.000 1.288 101 I HN 0.515 nan 8.210 nan 0.000 0.444 102 T N 5.718 120.203 114.554 -0.115 0.000 2.770 102 T HA 0.344 4.695 4.350 0.001 0.000 0.297 102 T C -0.108 174.460 174.700 -0.220 0.000 0.997 102 T CA -0.422 61.625 62.100 -0.090 0.000 0.949 102 T CB 1.325 70.144 68.868 -0.082 0.000 0.941 102 T HN 0.164 nan 8.240 nan 0.000 0.457 103 V N 4.664 124.488 119.914 -0.150 0.000 2.334 103 V HA 0.229 4.349 4.120 0.001 0.000 0.267 103 V C 0.555 176.601 176.094 -0.080 0.000 1.040 103 V CA -0.658 61.514 62.300 -0.212 0.000 0.866 103 V CB 0.521 32.242 31.823 -0.169 0.000 1.019 103 V HN 0.818 nan 8.190 nan 0.000 0.468 104 E N 3.218 123.355 120.200 -0.104 0.000 2.259 104 E HA 0.632 4.982 4.350 0.001 0.000 0.281 104 E C 0.385 177.008 176.600 0.039 0.000 1.027 104 E CA -0.025 56.365 56.400 -0.016 0.000 0.838 104 E CB 1.857 31.558 29.700 0.001 0.000 1.066 104 E HN 0.859 nan 8.360 nan 0.000 0.401 105 G N 0.000 108.827 108.800 0.045 0.000 5.446 105 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 105 G CA 0.000 45.133 45.100 0.055 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925