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_B 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 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 T N 2.565 117.025 114.554 -0.157 0.000 2.864 2 T HA 0.590 4.940 4.350 -0.000 0.000 0.310 2 T C -0.830 173.753 174.700 -0.196 0.000 1.040 2 T CA -0.325 61.728 62.100 -0.077 0.000 0.977 2 T CB 0.131 68.951 68.868 -0.079 0.000 0.976 2 T HN -0.155 nan 8.240 nan 0.000 0.459 3 F N 2.156 122.023 119.950 -0.137 0.000 2.405 3 F HA 0.384 4.911 4.527 0.000 0.000 0.355 3 F C 1.240 176.914 175.800 -0.210 0.000 1.121 3 F CA -0.750 57.155 58.000 -0.159 0.000 1.112 3 F CB 1.017 39.905 39.000 -0.187 0.000 1.126 3 F HN 0.283 nan 8.300 nan 0.000 0.481 4 T N 3.864 118.399 114.554 -0.031 0.000 2.771 4 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 4 T C -0.378 174.279 174.700 -0.072 0.000 0.954 4 T CA -0.488 61.568 62.100 -0.074 0.000 1.045 4 T CB 1.005 69.846 68.868 -0.046 0.000 0.917 4 T HN 0.245 nan 8.240 nan 0.000 0.484 5 V N 4.912 124.738 119.914 -0.147 0.000 2.409 5 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 5 V C 0.078 176.235 176.094 0.106 0.000 1.020 5 V CA -0.992 61.268 62.300 -0.066 0.000 0.848 5 V CB 1.561 33.217 31.823 -0.279 0.000 0.990 5 V HN 0.741 nan 8.190 nan 0.000 0.430 6 K N 5.247 125.735 120.400 0.148 0.000 2.258 6 K HA 0.532 4.852 4.320 -0.000 0.000 0.284 6 K C -0.355 176.360 176.600 0.191 0.000 1.051 6 K CA -0.279 56.100 56.287 0.152 0.000 0.923 6 K CB 1.138 33.687 32.500 0.081 0.000 1.046 6 K HN 0.612 nan 8.250 nan 0.000 0.474 7 M N 2.704 122.396 119.600 0.154 0.000 2.319 7 M HA 0.185 4.665 4.480 -0.000 0.000 0.343 7 M C 0.225 176.331 176.300 -0.324 0.000 1.364 7 M CA 0.018 55.238 55.300 -0.134 0.000 1.292 7 M CB 0.443 32.983 32.600 -0.100 0.000 1.432 7 M HN 0.898 nan 8.290 nan 0.000 0.448 8 G N 2.241 110.839 108.800 -0.337 0.000 3.445 8 G HA2 0.129 4.089 3.960 -0.000 0.000 0.686 8 G HA3 0.129 4.089 3.960 -0.000 0.000 0.686 8 G C -0.460 174.398 174.900 -0.070 0.000 1.113 8 G CA -0.566 44.423 45.100 -0.185 0.000 0.974 8 G HN 0.997 nan 8.290 nan 0.000 0.492 9 A N 2.076 124.858 122.820 -0.064 0.000 2.406 9 A HA 0.558 4.878 4.320 -0.000 0.000 0.243 9 A C 1.414 178.992 177.584 -0.011 0.000 1.082 9 A CA 0.679 52.702 52.037 -0.023 0.000 0.786 9 A CB 0.292 19.278 19.000 -0.023 0.000 1.029 9 A HN 0.721 nan 8.150 nan 0.000 0.495 10 D N 0.827 121.228 120.400 0.001 0.000 2.263 10 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 10 D C 1.854 178.154 176.300 -0.000 0.000 0.971 10 D CA 1.718 55.721 54.000 0.005 0.000 0.867 10 D CB -0.038 40.767 40.800 0.008 0.000 0.929 10 D HN 0.546 nan 8.370 nan 0.000 0.492 11 S N -0.486 115.211 115.700 -0.006 0.000 2.474 11 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 11 S C 1.600 176.192 174.600 -0.014 0.000 0.997 11 S CA 1.400 59.595 58.200 -0.009 0.000 0.949 11 S CB -0.172 63.022 63.200 -0.010 0.000 0.766 11 S HN 0.441 nan 8.310 nan 0.000 0.517 12 G N 0.104 108.893 108.800 -0.018 0.000 2.141 12 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.231 12 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.231 12 G C -0.104 174.770 174.900 -0.045 0.000 0.984 12 G CA 0.196 45.281 45.100 -0.024 0.000 0.660 12 G HN 0.502 nan 8.290 nan 0.000 0.525 13 L N 0.529 121.721 121.223 -0.051 0.000 2.350 13 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 13 L C 1.192 177.994 176.870 -0.114 0.000 1.099 13 L CA -0.870 53.928 54.840 -0.070 0.000 0.808 13 L CB 1.188 43.216 42.059 -0.052 0.000 1.149 13 L HN 0.018 nan 8.230 nan 0.000 0.442 14 L N 4.297 125.431 121.223 -0.148 0.000 2.384 14 L HA 0.193 4.533 4.340 -0.000 0.000 0.258 14 L C -0.058 176.680 176.870 -0.220 0.000 1.266 14 L CA 0.243 54.946 54.840 -0.228 0.000 1.162 14 L CB -0.571 41.318 42.059 -0.283 0.000 1.375 14 L HN 0.691 nan 8.230 nan 0.000 0.420 15 Q N 0.610 120.256 119.800 -0.255 0.000 2.615 15 Q HA 0.530 4.870 4.340 -0.000 0.000 0.298 15 Q C -1.418 174.397 176.000 -0.309 0.000 1.023 15 Q CA -0.863 54.805 55.803 -0.226 0.000 0.768 15 Q CB 2.467 31.160 28.738 -0.075 0.000 1.500 15 Q HN 0.099 nan 8.270 nan 0.000 0.441 16 F N 1.119 121.071 119.950 0.004 0.000 2.415 16 F HA 0.298 4.825 4.527 -0.000 0.000 0.348 16 F C 0.042 175.873 175.800 0.052 0.000 1.119 16 F CA -0.411 57.630 58.000 0.068 0.000 1.069 16 F CB 1.452 40.558 39.000 0.177 0.000 1.124 16 F HN 0.365 nan 8.300 nan 0.000 0.472 17 E N 5.921 126.253 120.200 0.220 0.000 2.141 17 E HA 0.390 4.740 4.350 -0.000 0.000 0.259 17 E C -2.720 173.947 176.600 0.112 0.000 0.883 17 E CA -2.294 54.182 56.400 0.126 0.000 0.744 17 E CB 1.297 31.038 29.700 0.068 0.000 1.150 17 E HN 0.231 nan 8.360 nan 0.000 0.420 18 P HA 0.184 nan 4.420 nan 0.000 0.279 18 P C -0.250 177.129 177.300 0.131 0.000 1.252 18 P CA -0.163 62.991 63.100 0.090 0.000 0.811 18 P CB 1.470 33.204 31.700 0.057 0.000 1.035 19 A N 1.932 124.817 122.820 0.109 0.000 1.930 19 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 19 A C 0.684 178.298 177.584 0.050 0.000 1.176 19 A CA 1.221 53.323 52.037 0.109 0.000 0.632 19 A CB -0.554 18.490 19.000 0.074 0.000 0.819 19 A HN 0.536 nan 8.150 nan 0.000 0.445 20 N N -0.331 118.386 118.700 0.029 0.000 2.372 20 N HA 0.532 5.272 4.740 -0.000 0.000 0.291 20 N C -1.556 173.937 175.510 -0.029 0.000 1.024 20 N CA -0.058 52.992 53.050 0.000 0.000 0.873 20 N CB 2.237 40.719 38.487 -0.008 0.000 1.206 20 N HN -0.020 nan 8.380 nan 0.000 0.486 21 V N 1.156 121.022 119.914 -0.081 0.000 2.760 21 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 21 V C -0.261 175.645 176.094 -0.314 0.000 1.077 21 V CA -0.644 61.536 62.300 -0.200 0.000 0.910 21 V CB 2.288 33.952 31.823 -0.265 0.000 1.008 21 V HN 0.578 nan 8.190 nan 0.000 0.424 22 T N 3.888 118.202 114.554 -0.400 0.000 2.756 22 T HA 0.641 4.991 4.350 -0.000 0.000 0.290 22 T C -0.364 173.864 174.700 -0.786 0.000 0.985 22 T CA -0.293 61.538 62.100 -0.448 0.000 0.955 22 T CB 1.387 70.087 68.868 -0.280 0.000 0.930 22 T HN 0.363 nan 8.240 nan 0.000 0.451 23 V N 3.730 123.171 119.914 -0.788 0.000 2.815 23 V HA 0.483 4.603 4.120 -0.000 0.000 0.314 23 V C -0.565 175.135 176.094 -0.657 0.000 1.064 23 V CA -0.991 60.782 62.300 -0.878 0.000 0.952 23 V CB 1.849 33.172 31.823 -0.832 0.000 1.020 23 V HN 0.909 nan 8.190 nan 0.000 0.439 24 H N 2.332 121.309 119.070 -0.154 0.000 2.533 24 H HA 0.465 5.021 4.556 -0.000 0.000 0.343 24 H C -2.585 172.731 175.328 -0.020 0.000 1.160 24 H CA -2.199 53.816 56.048 -0.054 0.000 1.218 24 H CB 1.062 30.830 29.762 0.010 0.000 1.566 24 H HN 0.417 nan 8.280 nan 0.000 0.522 25 P HA -0.019 nan 4.420 nan 0.000 0.264 25 P C 0.890 178.269 177.300 0.131 0.000 1.183 25 P CA 1.602 64.780 63.100 0.129 0.000 0.763 25 P CB 0.583 32.355 31.700 0.121 0.000 0.807 26 G N 1.841 110.719 108.800 0.130 0.000 2.258 26 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.233 26 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.233 26 G C 0.026 174.986 174.900 0.100 0.000 1.006 26 G CA -0.255 44.906 45.100 0.102 0.000 0.620 26 G HN 0.505 nan 8.290 nan 0.000 0.511 27 D N 1.305 121.784 120.400 0.132 0.000 2.344 27 D HA 0.555 5.195 4.640 -0.000 0.000 0.244 27 D C 0.469 176.846 176.300 0.128 0.000 1.134 27 D CA 0.713 54.807 54.000 0.156 0.000 0.930 27 D CB 1.036 41.976 40.800 0.233 0.000 1.175 27 D HN 0.150 nan 8.370 nan 0.000 0.437 28 T N 0.265 114.886 114.554 0.112 0.000 2.855 28 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 28 T C -0.265 174.448 174.700 0.022 0.000 1.007 28 T CA -0.693 61.422 62.100 0.025 0.000 1.009 28 T CB 1.527 70.377 68.868 -0.030 0.000 0.983 28 T HN -0.029 nan 8.240 nan 0.000 0.455 29 V N 3.297 123.144 119.914 -0.113 0.000 2.384 29 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 29 V C 0.035 175.846 176.094 -0.472 0.000 1.020 29 V CA -0.784 61.314 62.300 -0.336 0.000 0.850 29 V CB 1.455 32.954 31.823 -0.539 0.000 0.987 29 V HN 0.724 nan 8.190 nan 0.000 0.436 30 K N 5.238 125.408 120.400 -0.384 0.000 2.339 30 K HA 0.343 4.663 4.320 -0.000 0.000 0.264 30 K C -1.164 175.301 176.600 -0.226 0.000 0.986 30 K CA -0.565 55.589 56.287 -0.222 0.000 0.866 30 K CB 0.947 33.390 32.500 -0.095 0.000 1.103 30 K HN 0.621 nan 8.250 nan 0.000 0.441 31 W N 4.692 125.987 121.300 -0.009 0.000 2.361 31 W HA 0.318 4.979 4.660 0.000 0.000 0.309 31 W C -0.599 175.956 176.519 0.060 0.000 1.122 31 W CA -0.767 56.605 57.345 0.045 0.000 1.208 31 W CB 1.670 31.167 29.460 0.061 0.000 1.246 31 W HN 0.169 nan 8.180 nan 0.000 0.490 32 V N 3.910 123.978 119.914 0.256 0.000 2.448 32 V HA 0.082 4.202 4.120 -0.000 0.000 0.295 32 V C 0.234 176.431 176.094 0.173 0.000 1.025 32 V CA -1.081 61.322 62.300 0.172 0.000 0.859 32 V CB 1.520 33.406 31.823 0.105 0.000 0.988 32 V HN 0.357 nan 8.190 nan 0.000 0.431 33 N N 3.870 122.662 118.700 0.153 0.000 2.427 33 N HA 0.056 4.796 4.740 -0.000 0.000 0.269 33 N C 0.421 176.010 175.510 0.132 0.000 1.235 33 N CA 0.521 53.667 53.050 0.160 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 2.858 121.636 118.700 0.129 0.000 2.648 34 N HA 0.189 4.929 4.740 -0.000 0.000 0.234 34 N C -0.782 174.785 175.510 0.096 0.000 1.034 34 N CA 0.969 54.075 53.050 0.092 0.000 1.205 34 N CB 0.340 38.865 38.487 0.063 0.000 1.573 34 N HN 0.286 nan 8.380 nan 0.000 0.615 35 K N 0.900 121.361 120.400 0.102 0.000 2.281 35 K HA 0.371 4.691 4.320 -0.000 0.000 0.242 35 K C -0.357 176.336 176.600 0.154 0.000 0.971 35 K CA -0.775 55.568 56.287 0.092 0.000 0.834 35 K CB 1.500 34.024 32.500 0.041 0.000 1.181 35 K HN 0.353 nan 8.250 nan 0.000 0.435 36 L N 0.044 121.307 121.223 0.067 0.000 3.823 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.525 36 L C -2.156 174.653 176.870 -0.102 0.000 1.247 36 L CA -0.366 54.478 54.840 0.007 0.000 0.776 36 L CB -1.479 40.553 42.059 -0.044 0.000 1.443 36 L HN 0.297 nan 8.230 nan 0.000 0.831 37 P HA 0.212 nan 4.420 nan 0.000 0.273 37 P C -1.947 175.189 177.300 -0.274 0.000 1.250 37 P CA -0.835 62.039 63.100 -0.377 0.000 0.793 37 P CB 0.236 31.856 31.700 -0.133 0.000 1.011 38 P HA 0.280 nan 4.420 nan 0.000 0.278 38 P C -0.993 175.839 177.300 -0.781 0.000 1.266 38 P CA 0.161 62.772 63.100 -0.815 0.000 0.807 38 P CB 0.912 31.870 31.700 -1.236 0.000 1.094 39 H N -0.091 118.825 119.070 -0.257 0.000 3.012 39 H HA 0.408 4.964 4.556 -0.000 0.000 0.367 39 H C -0.234 175.003 175.328 -0.152 0.000 1.211 39 H CA -0.348 55.622 56.048 -0.130 0.000 1.139 39 H CB 2.162 31.901 29.762 -0.037 0.000 1.838 39 H HN 0.552 nan 8.280 nan 0.000 0.550 40 N N 0.743 119.466 118.700 0.038 0.000 2.610 40 N HA 0.316 5.056 4.740 -0.000 0.000 0.264 40 N C -1.408 174.045 175.510 -0.095 0.000 1.348 40 N CA -0.713 52.306 53.050 -0.051 0.000 0.819 40 N CB 1.320 39.768 38.487 -0.066 0.000 1.521 40 N HN 0.312 nan 8.380 nan 0.000 0.497 41 I N 0.522 120.940 120.570 -0.255 0.000 2.328 41 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 41 I C -0.567 175.309 176.117 -0.403 0.000 1.012 41 I CA -0.252 60.781 61.300 -0.445 0.000 1.195 41 I CB 0.990 38.473 38.000 -0.861 0.000 1.350 41 I HN 0.379 nan 8.210 nan 0.000 0.464 42 L N 6.413 127.312 121.223 -0.540 0.000 2.356 42 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 42 L C -1.085 175.519 176.870 -0.443 0.000 0.996 42 L CA -0.512 54.025 54.840 -0.505 0.000 0.822 42 L CB 1.408 42.984 42.059 -0.804 0.000 1.256 42 L HN 0.344 nan 8.230 nan 0.000 0.413 43 F N 0.986 120.927 119.950 -0.015 0.000 2.426 43 F HA 0.274 4.801 4.527 -0.000 0.000 0.348 43 F C 0.394 176.292 175.800 0.163 0.000 1.124 43 F CA -0.649 57.439 58.000 0.148 0.000 1.008 43 F CB 1.549 40.655 39.000 0.177 0.000 1.139 43 F HN 0.417 nan 8.300 nan 0.000 0.452 44 D N 2.239 122.867 120.400 0.380 0.000 2.313 44 D HA 0.023 4.663 4.640 -0.000 0.000 0.247 44 D C 1.150 177.579 176.300 0.215 0.000 1.094 44 D CA -0.201 53.964 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 0.627 nan 8.370 nan 0.000 0.430 45 D N 2.554 123.044 120.400 0.151 0.000 2.190 45 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 45 D C 0.727 177.078 176.300 0.085 0.000 0.992 45 D CA 1.233 55.297 54.000 0.107 0.000 0.854 45 D CB -0.027 40.819 40.800 0.077 0.000 0.936 45 D HN 0.420 nan 8.370 nan 0.000 0.462 46 K N -0.521 119.929 120.400 0.084 0.000 2.374 46 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 46 K C 1.221 177.858 176.600 0.062 0.000 1.023 46 K CA -0.038 56.283 56.287 0.057 0.000 1.103 46 K CB 0.558 33.083 32.500 0.042 0.000 0.848 46 K HN 0.011 nan 8.250 nan 0.000 0.528 47 Q N 0.481 120.346 119.800 0.108 0.000 2.247 47 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 47 Q C 0.364 176.430 176.000 0.110 0.000 0.872 47 Q CA 0.169 56.049 55.803 0.128 0.000 0.951 47 Q CB 0.736 29.596 28.738 0.204 0.000 1.099 47 Q HN 0.164 nan 8.270 nan 0.000 0.501 48 V N -2.761 117.172 119.914 0.031 0.000 2.960 48 V HA 0.681 4.801 4.120 -0.000 0.000 0.315 48 V C -2.760 173.209 176.094 -0.209 0.000 1.087 48 V CA -3.098 59.104 62.300 -0.164 0.000 0.982 48 V CB 1.647 33.437 31.823 -0.055 0.000 1.039 48 V HN -0.191 nan 8.190 nan 0.000 0.437 49 P HA 0.260 nan 4.420 nan 0.000 0.261 49 P C 0.992 178.239 177.300 -0.089 0.000 1.183 49 P CA 2.055 65.035 63.100 -0.200 0.000 0.761 49 P CB 0.492 32.064 31.700 -0.214 0.000 0.785 50 G N 3.898 112.667 108.800 -0.052 0.000 2.184 50 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 50 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 50 G C 0.686 175.578 174.900 -0.013 0.000 0.975 50 G CA 0.311 45.396 45.100 -0.024 0.000 0.642 50 G HN 0.966 nan 8.290 nan 0.000 0.536 51 A N -1.516 121.295 122.820 -0.015 0.000 2.822 51 A HA -0.017 4.303 4.320 -0.000 0.000 0.287 51 A C 1.146 178.739 177.584 0.016 0.000 1.479 51 A CA 1.921 53.962 52.037 0.006 0.000 0.779 51 A CB -1.874 17.132 19.000 0.009 0.000 1.022 51 A HN 2.307 nan 8.150 nan 0.000 0.532 52 S N -0.442 115.266 115.700 0.013 0.000 2.430 52 S HA 0.305 4.775 4.470 -0.000 0.000 0.282 52 S C 1.281 175.903 174.600 0.037 0.000 1.186 52 S CA 0.249 58.461 58.200 0.020 0.000 1.060 52 S CB 0.549 63.758 63.200 0.014 0.000 0.966 52 S HN 0.510 nan 8.310 nan 0.000 0.501 53 K N 3.722 124.144 120.400 0.036 0.000 2.148 53 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 53 K C 1.764 178.389 176.600 0.042 0.000 1.050 53 K CA 1.320 57.635 56.287 0.046 0.000 0.942 53 K CB -0.087 32.436 32.500 0.038 0.000 0.724 53 K HN 0.832 nan 8.250 nan 0.000 0.446 54 E N 0.447 120.662 120.200 0.026 0.000 2.110 54 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 54 E C 2.015 178.628 176.600 0.022 0.000 0.988 54 E CA 0.825 57.234 56.400 0.016 0.000 0.804 54 E CB 0.024 29.723 29.700 -0.000 0.000 0.745 54 E HN 0.157 nan 8.360 nan 0.000 0.458 55 L N 0.405 121.647 121.223 0.031 0.000 2.072 55 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 55 L C 2.177 179.090 176.870 0.072 0.000 1.079 55 L CA 2.003 56.876 54.840 0.055 0.000 0.752 55 L CB -0.623 41.483 42.059 0.080 0.000 0.906 55 L HN 0.119 nan 8.230 nan 0.000 0.436 56 A N -0.702 122.168 122.820 0.082 0.000 1.902 56 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 56 A C 1.975 179.628 177.584 0.115 0.000 1.181 56 A CA 1.903 54.012 52.037 0.119 0.000 0.623 56 A CB -0.840 18.261 19.000 0.168 0.000 0.818 56 A HN 0.528 nan 8.150 nan 0.000 0.443 57 D N -0.269 120.180 120.400 0.082 0.000 2.178 57 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 57 D C 1.882 178.212 176.300 0.051 0.000 0.980 57 D CA 1.210 55.246 54.000 0.061 0.000 0.842 57 D CB -0.214 40.609 40.800 0.038 0.000 0.948 57 D HN 0.503 nan 8.370 nan 0.000 0.472 58 K N 0.020 120.451 120.400 0.051 0.000 2.155 58 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 58 K C 2.131 178.783 176.600 0.086 0.000 1.052 58 K CA 0.467 56.790 56.287 0.060 0.000 0.948 58 K CB 0.115 32.651 32.500 0.060 0.000 0.728 58 K HN 0.172 nan 8.250 nan 0.000 0.448 59 L N 0.583 121.834 121.223 0.048 0.000 2.270 59 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 59 L C 0.660 177.679 176.870 0.248 0.000 1.104 59 L CA 0.096 54.940 54.840 0.007 0.000 0.804 59 L CB -0.057 41.701 42.059 -0.502 0.000 0.937 59 L HN -0.099 nan 8.230 nan 0.000 0.450 60 S N 0.244 116.087 115.700 0.238 0.000 2.481 60 S HA -0.004 4.466 4.470 -0.000 0.000 0.282 60 S C 0.262 174.835 174.600 -0.046 0.000 1.243 60 S CA -0.130 58.181 58.200 0.185 0.000 1.078 60 S CB -0.163 63.112 63.200 0.125 0.000 0.916 60 S HN 0.185 nan 8.310 nan 0.000 0.495 61 H N 3.382 122.268 119.070 -0.307 0.000 2.788 61 H HA 0.238 4.794 4.556 0.000 0.000 0.254 61 H C 1.258 176.396 175.328 -0.318 0.000 1.541 61 H CA -0.165 55.575 56.048 -0.514 0.000 1.295 61 H CB 0.246 29.410 29.762 -0.998 0.000 1.592 61 H HN 0.656 nan 8.280 nan 0.000 0.545 62 S N 3.029 118.574 115.700 -0.257 0.000 2.359 62 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 62 S C 0.735 175.256 174.600 -0.131 0.000 1.035 62 S CA 0.876 58.976 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 0.751 nan 8.310 nan 0.000 0.448 63 Q N 0.813 120.484 119.800 -0.216 0.000 2.361 63 Q HA 0.233 4.573 4.340 -0.000 0.000 0.276 63 Q C -0.543 175.490 176.000 0.055 0.000 1.022 63 Q CA 0.029 55.776 55.803 -0.092 0.000 0.898 63 Q CB 0.478 29.128 28.738 -0.147 0.000 1.246 63 Q HN 0.461 nan 8.270 nan 0.000 0.410 64 L N 2.719 123.953 121.223 0.019 0.000 2.380 64 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 64 L C 0.045 176.853 176.870 -0.103 0.000 1.138 64 L CA 0.174 54.943 54.840 -0.117 0.000 0.832 64 L CB 0.300 42.215 42.059 -0.240 0.000 1.124 64 L HN 0.488 nan 8.230 nan 0.000 0.454 65 M N 2.772 122.234 119.600 -0.230 0.000 2.149 65 M HA 0.287 4.767 4.480 -0.000 0.000 0.342 65 M C -0.300 175.838 176.300 -0.271 0.000 1.068 65 M CA -0.082 55.151 55.300 -0.111 0.000 0.991 65 M CB 1.531 34.084 32.600 -0.078 0.000 1.596 65 M HN 0.457 nan 8.290 nan 0.000 0.439 66 F N -0.553 119.405 119.950 0.014 0.000 2.490 66 F HA 0.110 4.637 4.527 -0.000 0.000 0.280 66 F C 1.584 177.394 175.800 0.017 0.000 1.030 66 F CA -0.193 57.807 58.000 0.001 0.000 1.367 66 F CB 0.089 39.086 39.000 -0.006 0.000 1.131 66 F HN 0.497 nan 8.300 nan 0.000 0.632 67 S N 1.972 117.804 115.700 0.219 0.000 2.548 67 S HA 0.344 4.814 4.470 -0.000 0.000 0.277 67 S C -2.741 171.923 174.600 0.106 0.000 1.315 67 S CA -1.487 56.795 58.200 0.137 0.000 1.050 67 S CB 0.760 64.024 63.200 0.108 0.000 0.918 67 S HN -0.183 nan 8.310 nan 0.000 0.497 68 P HA 0.329 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 0.905 64.055 63.100 0.083 0.000 0.768 68 P CB 0.506 32.248 31.700 0.070 0.000 0.842 69 G N 1.761 110.607 108.800 0.078 0.000 2.279 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.223 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.223 69 G C 0.114 175.060 174.900 0.077 0.000 1.015 69 G CA -0.450 44.692 45.100 0.070 0.000 0.621 69 G HN 0.544 nan 8.290 nan 0.000 0.506 70 E N 1.871 122.121 120.200 0.083 0.000 2.529 70 E HA 0.395 4.745 4.350 -0.000 0.000 0.259 70 E C 0.635 177.292 176.600 0.095 0.000 0.966 70 E CA 0.837 57.287 56.400 0.084 0.000 0.937 70 E CB 0.513 30.260 29.700 0.077 0.000 0.923 70 E HN 0.625 nan 8.360 nan 0.000 0.468 71 S N 3.020 118.784 115.700 0.107 0.000 2.638 71 S HA 0.562 5.032 4.470 -0.000 0.000 0.302 71 S C -1.264 173.463 174.600 0.211 0.000 1.096 71 S CA -0.892 57.396 58.200 0.148 0.000 0.953 71 S CB 1.524 64.794 63.200 0.117 0.000 1.107 71 S HN 0.502 nan 8.310 nan 0.000 0.503 72 Y N 0.362 120.725 120.300 0.105 0.000 2.330 72 Y HA 0.485 5.035 4.550 -0.000 0.000 0.324 72 Y C -1.254 174.794 175.900 0.247 0.000 1.093 72 Y CA -0.828 57.342 58.100 0.117 0.000 1.103 72 Y CB 1.304 39.752 38.460 -0.021 0.000 1.183 72 Y HN 0.918 nan 8.280 nan 0.000 0.433 73 E N 6.399 126.451 120.200 -0.247 0.000 2.221 73 E HA 0.681 5.031 4.350 -0.000 0.000 0.268 73 E C -1.190 175.120 176.600 -0.484 0.000 0.933 73 E CA -1.007 55.228 56.400 -0.275 0.000 0.809 73 E CB 2.757 32.377 29.700 -0.134 0.000 1.190 73 E HN 0.567 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 0.114 4.284 4.170 -0.000 0.000 0.283 74 I C -0.476 175.300 176.117 -0.570 0.000 1.083 74 I CA -0.649 60.315 61.300 -0.559 0.000 1.071 74 I CB 1.943 39.534 38.000 -0.682 0.000 1.210 74 I HN 0.496 nan 8.210 nan 0.000 0.450 75 T N 2.524 116.798 114.554 -0.467 0.000 2.747 75 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 75 T C -0.244 174.165 174.700 -0.485 0.000 0.952 75 T CA -0.323 61.598 62.100 -0.299 0.000 0.983 75 T CB -0.145 68.649 68.868 -0.125 0.000 0.930 75 T HN 0.182 nan 8.240 nan 0.000 0.494 76 F N 3.910 123.622 119.950 -0.398 0.000 2.662 76 F HA 0.226 4.753 4.527 -0.000 0.000 0.343 76 F C 1.709 177.479 175.800 -0.050 0.000 1.302 76 F CA -0.457 57.266 58.000 -0.461 0.000 1.142 76 F CB -0.640 38.113 39.000 -0.412 0.000 1.524 76 F HN 0.775 nan 8.300 nan 0.000 0.668 77 S N 0.094 115.965 115.700 0.286 0.000 2.625 77 S HA 0.079 4.549 4.470 -0.000 0.000 0.262 77 S C 1.580 176.376 174.600 0.326 0.000 1.223 77 S CA -0.171 58.210 58.200 0.300 0.000 0.993 77 S CB 0.742 64.100 63.200 0.264 0.000 1.051 77 S HN 0.518 nan 8.310 nan 0.000 0.562 78 S N -0.224 115.586 115.700 0.182 0.000 2.442 78 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 78 S C 0.927 175.580 174.600 0.088 0.000 1.007 78 S CA 1.102 59.378 58.200 0.127 0.000 0.965 78 S CB -0.771 62.473 63.200 0.073 0.000 0.773 78 S HN 0.698 nan 8.310 nan 0.000 0.504 79 D N 0.839 121.251 120.400 0.020 0.000 2.312 79 D HA 0.147 4.787 4.640 -0.000 0.000 0.211 79 D C -0.365 175.780 176.300 -0.258 0.000 0.964 79 D CA 0.417 54.313 54.000 -0.174 0.000 0.877 79 D CB -0.225 40.368 40.800 -0.345 0.000 0.924 79 D HN 0.446 nan 8.370 nan 0.000 0.515 80 F N 0.900 120.897 119.950 0.078 0.000 2.411 80 F HA 0.324 4.851 4.527 0.000 0.000 0.350 80 F C -1.665 174.250 175.800 0.191 0.000 1.114 80 F CA -2.325 55.767 58.000 0.154 0.000 1.135 80 F CB 0.767 39.885 39.000 0.196 0.000 1.120 80 F HN -0.281 nan 8.300 nan 0.000 0.495 81 P HA 0.239 nan 4.420 nan 0.000 0.272 81 P C -0.934 176.531 177.300 0.275 0.000 1.230 81 P CA -0.433 62.803 63.100 0.227 0.000 0.788 81 P CB 0.665 32.445 31.700 0.134 0.000 0.949 82 A N 1.228 124.144 122.820 0.160 0.000 2.316 82 A HA 0.731 5.051 4.320 -0.000 0.000 0.284 82 A C 0.507 178.140 177.584 0.082 0.000 1.115 82 A CA 0.522 52.638 52.037 0.132 0.000 0.812 82 A CB -0.157 18.890 19.000 0.079 0.000 1.064 82 A HN 0.764 nan 8.150 nan 0.000 0.489 83 G N -0.228 108.622 108.800 0.083 0.000 2.357 83 G HA2 0.489 4.449 3.960 -0.000 0.000 0.289 83 G HA3 0.489 4.449 3.960 -0.000 0.000 0.289 83 G C -0.353 174.572 174.900 0.042 0.000 1.302 83 G CA -0.112 44.994 45.100 0.009 0.000 0.936 83 G HN 1.711 nan 8.290 nan 0.000 0.513 84 T N -1.737 112.812 114.554 -0.008 0.000 2.845 84 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 84 T C -0.996 173.736 174.700 0.054 0.000 0.980 84 T CA -0.304 61.840 62.100 0.073 0.000 1.071 84 T CB 1.420 70.317 68.868 0.048 0.000 0.941 84 T HN 0.622 nan 8.240 nan 0.000 0.487 85 Y N 1.161 121.553 120.300 0.153 0.000 2.388 85 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 85 Y C 0.640 176.797 175.900 0.428 0.000 0.963 85 Y CA -0.885 57.415 58.100 0.334 0.000 1.240 85 Y CB 1.449 40.156 38.460 0.412 0.000 1.118 85 Y HN 0.716 nan 8.280 nan 0.000 0.484 86 T N 4.800 119.621 114.554 0.445 0.000 2.799 86 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 86 T C -0.796 174.055 174.700 0.252 0.000 0.973 86 T CA -0.419 61.838 62.100 0.262 0.000 1.035 86 T CB 0.110 69.056 68.868 0.132 0.000 0.932 86 T HN 0.501 nan 8.240 nan 0.000 0.469 87 Y N 1.226 121.467 120.300 -0.099 0.000 2.634 87 Y HA 0.827 5.377 4.550 -0.000 0.000 0.340 87 Y C -0.977 174.885 175.900 -0.062 0.000 1.058 87 Y CA -1.993 55.855 58.100 -0.421 0.000 1.081 87 Y CB 1.153 38.845 38.460 -1.279 0.000 1.295 87 Y HN 0.730 nan 8.280 nan 0.000 0.487 88 Y N -1.380 118.878 120.300 -0.072 0.000 2.670 88 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 88 Y C -1.608 174.401 175.900 0.182 0.000 1.185 88 Y CA -2.423 55.718 58.100 0.068 0.000 1.053 88 Y CB 0.909 39.381 38.460 0.020 0.000 1.298 88 Y HN 1.042 nan 8.280 nan 0.000 0.459 89 C N 2.550 122.046 119.300 0.327 0.000 2.264 89 C HA 0.798 5.258 4.460 -0.000 0.000 0.324 89 C C 1.481 176.589 174.990 0.197 0.000 1.267 89 C CA 0.274 59.409 59.018 0.195 0.000 1.618 89 C CB -0.447 27.428 27.740 0.226 0.000 2.278 89 C HN 1.102 nan 8.230 nan 0.000 0.499 90 A N 7.507 130.366 122.820 0.065 0.000 1.877 90 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 90 A C 0.200 177.799 177.584 0.025 0.000 1.186 90 A CA 1.791 53.905 52.037 0.128 0.000 0.620 90 A CB -1.428 17.599 19.000 0.046 0.000 0.822 90 A HN 0.833 nan 8.150 nan 0.000 0.443 91 P HA -0.122 nan 4.420 nan 0.000 0.223 91 P C -0.085 177.014 177.300 -0.334 0.000 1.151 91 P CA 1.258 64.183 63.100 -0.292 0.000 0.787 91 P CB -0.322 31.074 31.700 -0.508 0.000 0.788 92 H N -1.488 117.614 119.070 0.053 0.000 2.492 92 H HA 0.318 4.874 4.556 0.000 0.000 0.264 92 H C 1.945 177.306 175.328 0.056 0.000 1.150 92 H CA -0.431 55.642 56.048 0.042 0.000 0.962 92 H CB 0.353 30.139 29.762 0.039 0.000 1.766 92 H HN -0.072 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 -0.063 4.277 4.340 -0.000 0.000 0.232 93 R C 2.214 178.550 176.300 0.060 0.000 1.126 93 R CA 1.331 57.505 56.100 0.122 0.000 0.963 93 R CB -0.244 30.115 30.300 0.098 0.000 0.858 93 R HN 0.452 nan 8.270 nan 0.000 0.435 94 G N -0.372 108.461 108.800 0.055 0.000 2.471 94 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 94 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 94 G C 1.272 176.192 174.900 0.034 0.000 1.125 94 G CA 0.604 45.723 45.100 0.033 0.000 0.775 94 G HN 0.445 nan 8.290 nan 0.000 0.548 95 A N -0.243 122.611 122.820 0.056 0.000 2.238 95 A HA 0.467 4.787 4.320 -0.000 0.000 0.208 95 A C 1.906 179.500 177.584 0.017 0.000 1.177 95 A CA 1.221 53.277 52.037 0.032 0.000 0.804 95 A CB -0.420 18.597 19.000 0.028 0.000 0.823 95 A HN 1.556 nan 8.150 nan 0.000 0.482 96 G N -1.004 107.813 108.800 0.028 0.000 2.182 96 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 96 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 96 G C 0.169 175.087 174.900 0.029 0.000 1.042 96 G CA 0.319 45.431 45.100 0.020 0.000 0.775 96 G HN 0.620 nan 8.290 nan 0.000 0.501 97 M N 1.285 120.917 119.600 0.052 0.000 3.237 97 M HA 0.477 4.957 4.480 -0.000 0.000 0.266 97 M C -0.179 176.230 176.300 0.181 0.000 1.456 97 M CA -0.033 55.280 55.300 0.023 0.000 1.593 97 M CB 0.012 32.577 32.600 -0.059 0.000 1.129 97 M HN 0.016 nan 8.290 nan 0.000 0.547 98 V N 2.347 122.360 119.914 0.164 0.000 2.815 98 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 98 V C 0.444 176.521 176.094 -0.029 0.000 1.064 98 V CA -0.791 61.564 62.300 0.093 0.000 0.952 98 V CB 1.883 33.712 31.823 0.011 0.000 1.020 98 V HN 0.767 nan 8.190 nan 0.000 0.439 99 G N 1.605 110.063 108.800 -0.569 0.000 2.730 99 G HA2 0.779 4.739 3.960 -0.000 0.000 0.289 99 G HA3 0.779 4.739 3.960 -0.000 0.000 0.289 99 G C -1.512 172.990 174.900 -0.664 0.000 1.341 99 G CA -0.752 43.812 45.100 -0.893 0.000 0.932 99 G HN 0.684 nan 8.290 nan 0.000 0.481 100 K N -0.046 120.222 120.400 -0.219 0.000 2.571 100 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 100 K C -1.684 175.017 176.600 0.169 0.000 0.956 100 K CA -0.611 55.708 56.287 0.054 0.000 0.822 100 K CB 1.755 34.260 32.500 0.009 0.000 1.286 100 K HN 0.399 nan 8.250 nan 0.000 0.439 101 I N 3.207 123.933 120.570 0.260 0.000 2.389 101 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 101 I C -0.588 175.546 176.117 0.028 0.000 0.999 101 I CA -0.801 60.540 61.300 0.068 0.000 1.129 101 I CB 2.280 40.282 38.000 0.004 0.000 1.288 101 I HN 0.514 nan 8.210 nan 0.000 0.444 102 T N 5.707 120.192 114.554 -0.115 0.000 2.788 102 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 102 T C -0.120 174.451 174.700 -0.215 0.000 1.009 102 T CA -0.425 61.623 62.100 -0.087 0.000 0.949 102 T CB 1.344 70.165 68.868 -0.079 0.000 0.946 102 T HN 0.161 nan 8.240 nan 0.000 0.453 103 V N 4.606 124.433 119.914 -0.145 0.000 2.348 103 V HA 0.242 4.362 4.120 -0.000 0.000 0.270 103 V C 0.541 176.590 176.094 -0.075 0.000 1.037 103 V CA -0.681 61.495 62.300 -0.206 0.000 0.872 103 V CB 0.678 32.401 31.823 -0.166 0.000 1.002 103 V HN 0.819 nan 8.190 nan 0.000 0.464 104 E N 3.118 123.262 120.200 -0.092 0.000 2.283 104 E HA 0.668 5.018 4.350 -0.000 0.000 0.278 104 E C 0.416 177.041 176.600 0.042 0.000 1.027 104 E CA 0.024 56.419 56.400 -0.009 0.000 0.843 104 E CB 1.822 31.532 29.700 0.015 0.000 1.062 104 E HN 0.906 nan 8.360 nan 0.000 0.401 105 G N 0.000 108.828 108.800 0.047 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.000 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