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 1hdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVCKGVSGNP AKGEVFLYKH VNFQGDSWKV TGNVYDFRSV SGLNDVVSSV DATA SEQUENCE KVGPNTKAFI FKDDRFNGNF IRLEESSQVT DLTTRNLNDA ISSXIVATFE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 V N 0.368 120.269 119.914 -0.021 0.000 2.656 2 V HA 0.709 4.814 4.120 -0.025 0.000 0.307 2 V C -0.728 175.392 176.094 0.044 0.000 1.051 2 V CA -0.474 61.817 62.300 -0.014 0.000 0.893 2 V CB 1.119 32.873 31.823 -0.114 0.000 0.999 2 V HN 1.205 nan 8.190 nan 0.000 0.426 3 C N 3.804 123.156 119.300 0.087 0.000 2.431 3 C HA 0.791 5.236 4.460 -0.025 0.000 0.321 3 C C 0.586 175.603 174.990 0.045 0.000 1.202 3 C CA -1.343 57.711 59.018 0.059 0.000 1.398 3 C CB 1.085 28.835 27.740 0.016 0.000 2.047 3 C HN 1.026 nan 8.230 nan 0.000 0.465 4 K N 0.870 121.265 120.400 -0.009 0.000 2.326 4 K HA 0.606 4.911 4.320 -0.025 0.000 0.275 4 K C 0.744 177.154 176.600 -0.317 0.000 1.018 4 K CA 0.593 56.728 56.287 -0.252 0.000 0.962 4 K CB -0.294 32.086 32.500 -0.200 0.000 0.953 4 K HN 2.555 nan 8.250 nan 0.000 0.475 5 G N -0.143 108.364 108.800 -0.488 0.000 3.445 5 G HA2 0.189 4.133 3.960 -0.025 0.000 0.634 5 G HA3 0.189 4.133 3.960 -0.025 0.000 0.634 5 G C -0.068 174.596 174.900 -0.392 0.000 0.909 5 G CA 0.134 44.993 45.100 -0.402 0.000 0.740 5 G HN 2.110 nan 8.290 nan 0.000 0.441 6 V N -0.160 119.455 119.914 -0.498 0.000 3.113 6 V HA 1.043 5.148 4.120 -0.025 0.000 0.316 6 V C 0.250 176.087 176.094 -0.429 0.000 1.125 6 V CA 0.020 61.917 62.300 -0.671 0.000 1.026 6 V CB 2.242 33.189 31.823 -1.460 0.000 1.080 6 V HN 2.473 nan 8.190 nan 0.000 0.444 7 S N -0.099 115.382 115.700 -0.364 0.000 2.550 7 S HA 0.911 5.366 4.470 -0.025 0.000 0.270 7 S C 0.208 174.836 174.600 0.046 0.000 1.145 7 S CA 0.277 58.414 58.200 -0.104 0.000 0.852 7 S CB 0.973 64.133 63.200 -0.067 0.000 1.119 7 S HN 2.937 nan 8.310 nan 0.000 0.465 8 G N 2.356 111.220 108.800 0.106 0.000 2.539 8 G HA2 -0.158 3.787 3.960 -0.025 0.000 0.256 8 G HA3 -0.158 3.787 3.960 -0.025 0.000 0.256 8 G C -0.982 174.092 174.900 0.289 0.000 1.233 8 G CA -0.024 45.169 45.100 0.154 0.000 0.936 8 G HN 1.045 nan 8.290 nan 0.000 0.571 9 N N 1.964 120.798 118.700 0.224 0.000 2.272 9 N HA 0.625 5.350 4.740 -0.025 0.000 0.305 9 N C -2.501 172.931 175.510 -0.129 0.000 1.103 9 N CA -0.916 52.187 53.050 0.088 0.000 0.791 9 N CB 2.079 40.543 38.487 -0.040 0.000 1.356 9 N HN 0.536 nan 8.380 nan 0.000 0.486 10 P HA 0.145 nan 4.420 nan 0.000 0.269 10 P C -0.932 176.145 177.300 -0.372 0.000 1.209 10 P CA -0.204 62.324 63.100 -0.952 0.000 0.776 10 P CB 0.706 31.715 31.700 -1.153 0.000 0.876 11 A N 2.617 125.289 122.820 -0.247 0.000 2.261 11 A HA 0.383 4.688 4.320 -0.025 0.000 0.323 11 A C 0.220 177.718 177.584 -0.143 0.000 1.107 11 A CA -0.934 51.020 52.037 -0.138 0.000 0.883 11 A CB 0.286 19.245 19.000 -0.068 0.000 1.251 11 A HN 0.579 nan 8.150 nan 0.000 0.502 12 K N -0.192 120.136 120.400 -0.119 0.000 2.511 12 K HA 0.198 4.503 4.320 -0.025 0.000 0.277 12 K C 1.055 177.592 176.600 -0.105 0.000 1.025 12 K CA 1.421 57.630 56.287 -0.131 0.000 1.112 12 K CB -0.442 31.980 32.500 -0.130 0.000 0.859 12 K HN 1.812 nan 8.250 nan 0.000 0.485 13 G N 2.875 111.611 108.800 -0.106 0.000 2.179 13 G HA2 -0.259 3.686 3.960 -0.025 0.000 0.260 13 G HA3 -0.259 3.686 3.960 -0.025 0.000 0.260 13 G C -0.499 174.376 174.900 -0.041 0.000 0.977 13 G CA 0.454 45.519 45.100 -0.059 0.000 0.641 13 G HN 0.680 nan 8.290 nan 0.000 0.533 14 E N -0.697 119.450 120.200 -0.087 0.000 2.227 14 E HA 0.665 5.000 4.350 -0.025 0.000 0.268 14 E C -0.756 175.751 176.600 -0.156 0.000 0.907 14 E CA -0.975 55.369 56.400 -0.092 0.000 0.786 14 E CB 2.960 32.576 29.700 -0.139 0.000 1.191 14 E HN 0.139 nan 8.360 nan 0.000 0.411 15 V N 3.025 122.911 119.914 -0.046 0.000 2.623 15 V HA 0.325 4.430 4.120 -0.025 0.000 0.304 15 V C -1.254 174.960 176.094 0.199 0.000 1.054 15 V CA -0.848 61.451 62.300 -0.002 0.000 0.882 15 V CB 1.093 32.969 31.823 0.088 0.000 1.002 15 V HN 0.538 nan 8.190 nan 0.000 0.424 16 F N 4.959 124.934 119.950 0.041 0.000 2.404 16 F HA 0.617 5.128 4.527 -0.027 0.000 0.354 16 F C 0.091 175.865 175.800 -0.043 0.000 1.122 16 F CA -1.502 56.455 58.000 -0.072 0.000 1.080 16 F CB 1.291 40.238 39.000 -0.088 0.000 1.131 16 F HN 0.181 nan 8.300 nan 0.000 0.471 17 L N 4.982 126.259 121.223 0.090 0.000 2.296 17 L HA 0.453 4.778 4.340 -0.025 0.000 0.286 17 L C -1.138 175.775 176.870 0.071 0.000 1.023 17 L CA -0.881 54.085 54.840 0.210 0.000 0.812 17 L CB 1.210 43.430 42.059 0.269 0.000 1.223 17 L HN 0.432 nan 8.230 nan 0.000 0.421 18 Y N 1.354 121.859 120.300 0.342 0.000 2.393 18 Y HA 0.258 4.794 4.550 -0.024 0.000 0.341 18 Y C 0.886 176.947 175.900 0.269 0.000 0.988 18 Y CA -0.897 57.357 58.100 0.256 0.000 1.078 18 Y CB 1.889 40.490 38.460 0.235 0.000 1.203 18 Y HN 0.478 nan 8.280 nan 0.000 0.453 19 K N 0.961 121.562 120.400 0.335 0.000 2.148 19 K HA -0.032 4.273 4.320 -0.025 0.000 0.204 19 K C -0.396 176.407 176.600 0.337 0.000 1.050 19 K CA 1.125 57.589 56.287 0.294 0.000 0.942 19 K CB 0.075 32.651 32.500 0.125 0.000 0.724 19 K HN 0.796 nan 8.250 nan 0.000 0.446 20 H N -0.890 118.289 119.070 0.181 0.000 2.676 20 H HA 0.215 4.756 4.556 -0.025 0.000 0.352 20 H C -0.259 175.097 175.328 0.046 0.000 1.193 20 H CA -1.234 54.870 56.048 0.094 0.000 1.243 20 H CB 1.657 31.451 29.762 0.054 0.000 1.751 20 H HN -0.094 nan 8.280 nan 0.000 0.567 21 V N -0.311 119.666 119.914 0.104 0.000 3.503 21 V HA -0.033 4.072 4.120 -0.025 0.000 0.300 21 V C 0.606 176.566 176.094 -0.223 0.000 1.099 21 V CA -0.928 61.330 62.300 -0.069 0.000 1.117 21 V CB 0.309 32.079 31.823 -0.089 0.000 1.122 21 V HN 1.048 nan 8.190 nan 0.000 0.476 22 N N 0.359 118.735 118.700 -0.539 0.000 2.714 22 N HA -0.265 4.460 4.740 -0.025 0.000 0.250 22 N C -0.098 174.910 175.510 -0.837 0.000 1.117 22 N CA 1.349 53.896 53.050 -0.838 0.000 0.719 22 N CB -1.554 36.716 38.487 -0.362 0.000 1.081 22 N HN 1.182 nan 8.380 nan 0.000 0.557 23 F N -2.620 117.151 119.950 -0.297 0.000 3.080 23 F HA -0.274 4.237 4.527 -0.026 0.000 0.292 23 F C 0.709 176.306 175.800 -0.339 0.000 0.891 23 F CA 0.567 58.078 58.000 -0.816 0.000 1.086 23 F CB -2.135 36.264 39.000 -1.001 0.000 1.095 23 F HN 0.157 nan 8.300 nan 0.000 0.633 24 Q N 0.255 120.077 119.800 0.036 0.000 2.306 24 Q HA 0.793 5.118 4.340 -0.025 0.000 0.269 24 Q C 0.958 176.999 176.000 0.067 0.000 1.053 24 Q CA -0.023 55.840 55.803 0.100 0.000 0.879 24 Q CB 1.946 30.743 28.738 0.099 0.000 1.344 24 Q HN 0.642 nan 8.270 nan 0.000 0.464 25 G N 1.204 109.963 108.800 -0.068 0.000 2.725 25 G HA2 -0.186 3.759 3.960 -0.025 0.000 0.220 25 G HA3 -0.186 3.759 3.960 -0.025 0.000 0.220 25 G C -0.941 173.811 174.900 -0.246 0.000 1.357 25 G CA -0.541 44.361 45.100 -0.331 0.000 0.866 25 G HN 0.593 nan 8.290 nan 0.000 0.548 26 D N 0.634 120.823 120.400 -0.352 0.000 2.506 26 D HA 0.427 5.052 4.640 -0.025 0.000 0.234 26 D C 1.031 176.929 176.300 -0.671 0.000 1.143 26 D CA 1.410 55.090 54.000 -0.533 0.000 0.871 26 D CB 1.014 41.462 40.800 -0.587 0.000 1.190 26 D HN 1.050 nan 8.370 nan 0.000 0.459 27 S N 1.084 116.236 115.700 -0.913 0.000 2.667 27 S HA 0.753 5.208 4.470 -0.025 0.000 0.292 27 S C -1.205 172.815 174.600 -0.968 0.000 1.126 27 S CA -1.032 56.694 58.200 -0.790 0.000 0.881 27 S CB 2.296 65.096 63.200 -0.665 0.000 1.132 27 S HN 0.552 nan 8.310 nan 0.000 0.492 28 W N 0.456 121.547 121.300 -0.348 0.000 3.274 28 W HA 0.432 5.080 4.660 -0.021 0.000 0.327 28 W C -0.780 175.626 176.519 -0.188 0.000 1.172 28 W CA -0.661 56.537 57.345 -0.245 0.000 1.217 28 W CB 2.418 31.760 29.460 -0.196 0.000 1.376 28 W HN 0.848 nan 8.180 nan 0.000 0.507 29 K N 2.158 122.609 120.400 0.084 0.000 2.213 29 K HA 0.608 4.913 4.320 -0.025 0.000 0.270 29 K C -1.255 175.444 176.600 0.165 0.000 1.002 29 K CA -0.205 56.208 56.287 0.211 0.000 0.868 29 K CB 1.376 33.985 32.500 0.183 0.000 1.093 29 K HN 0.242 nan 8.250 nan 0.000 0.454 30 V N 3.277 123.291 119.914 0.166 0.000 2.680 30 V HA 0.520 4.625 4.120 -0.025 0.000 0.309 30 V C -0.330 175.815 176.094 0.085 0.000 1.052 30 V CA -0.671 61.681 62.300 0.087 0.000 0.908 30 V CB 1.904 33.761 31.823 0.057 0.000 1.001 30 V HN 1.056 nan 8.190 nan 0.000 0.431 31 T N 0.137 114.730 114.554 0.064 0.000 2.883 31 T HA 0.848 5.183 4.350 -0.025 0.000 0.296 31 T C 0.269 175.007 174.700 0.064 0.000 1.117 31 T CA 0.142 62.276 62.100 0.057 0.000 1.006 31 T CB 1.630 70.524 68.868 0.043 0.000 1.191 31 T HN 2.025 nan 8.240 nan 0.000 0.508 32 G N 1.955 110.794 108.800 0.066 0.000 2.575 32 G HA2 -0.146 3.799 3.960 -0.025 0.000 0.267 32 G HA3 -0.146 3.799 3.960 -0.025 0.000 0.267 32 G C -0.826 174.140 174.900 0.111 0.000 1.264 32 G CA -0.091 45.054 45.100 0.076 0.000 0.935 32 G HN 1.098 nan 8.290 nan 0.000 0.568 33 N N -0.933 117.845 118.700 0.131 0.000 2.384 33 N HA 0.633 5.358 4.740 -0.025 0.000 0.301 33 N C -0.788 174.855 175.510 0.222 0.000 1.133 33 N CA -0.378 52.796 53.050 0.207 0.000 0.853 33 N CB 2.108 40.719 38.487 0.208 0.000 1.241 33 N HN 0.665 nan 8.380 nan 0.000 0.502 34 V N 2.634 122.726 119.914 0.298 0.000 2.398 34 V HA 0.124 4.229 4.120 -0.025 0.000 0.282 34 V C -0.089 176.120 176.094 0.191 0.000 1.014 34 V CA -0.674 61.717 62.300 0.153 0.000 0.838 34 V CB 0.482 32.364 31.823 0.098 0.000 1.018 34 V HN 0.750 nan 8.190 nan 0.000 0.432 35 Y N 0.939 121.267 120.300 0.047 0.000 2.583 35 Y HA 0.421 4.965 4.550 -0.009 0.000 0.293 35 Y C 0.490 176.202 175.900 -0.313 0.000 1.157 35 Y CA -0.032 57.816 58.100 -0.419 0.000 1.315 35 Y CB 0.242 38.420 38.460 -0.469 0.000 1.021 35 Y HN 0.511 nan 8.280 nan 0.000 0.536 36 D N -0.421 119.795 120.400 -0.306 0.000 2.354 36 D HA 0.097 4.722 4.640 -0.025 0.000 0.230 36 D C -0.413 175.890 176.300 0.005 0.000 1.361 36 D CA -0.657 53.266 54.000 -0.129 0.000 0.992 36 D CB -0.035 40.685 40.800 -0.133 0.000 1.409 36 D HN -0.021 nan 8.370 nan 0.000 0.573 37 F N 1.685 121.522 119.950 -0.189 0.000 2.529 37 F HA -0.012 4.497 4.527 -0.031 0.000 0.297 37 F C 2.193 177.879 175.800 -0.190 0.000 1.114 37 F CA 0.594 58.477 58.000 -0.195 0.000 1.467 37 F CB -0.164 38.737 39.000 -0.165 0.000 1.096 37 F HN 0.287 nan 8.300 nan 0.000 0.586 38 R N -0.018 120.495 120.500 0.022 0.000 2.235 38 R HA -0.076 4.249 4.340 -0.025 0.000 0.213 38 R C 2.311 178.571 176.300 -0.067 0.000 1.059 38 R CA 1.076 57.161 56.100 -0.025 0.000 0.997 38 R CB -0.607 29.684 30.300 -0.015 0.000 0.884 38 R HN 0.261 nan 8.270 nan 0.000 0.462 39 S N -1.493 114.140 115.700 -0.112 0.000 2.515 39 S HA 0.035 4.490 4.470 -0.025 0.000 0.231 39 S C 0.584 175.107 174.600 -0.128 0.000 0.987 39 S CA -0.037 58.087 58.200 -0.128 0.000 0.936 39 S CB 0.262 63.345 63.200 -0.194 0.000 0.766 39 S HN -0.075 nan 8.310 nan 0.000 0.528 40 V N 2.151 121.965 119.914 -0.167 0.000 2.378 40 V HA 0.421 4.526 4.120 -0.025 0.000 0.288 40 V C 0.296 176.308 176.094 -0.137 0.000 1.016 40 V CA -0.817 61.374 62.300 -0.181 0.000 0.840 40 V CB 1.215 32.826 31.823 -0.353 0.000 0.994 40 V HN 0.368 nan 8.190 nan 0.000 0.431 41 S N 4.154 119.828 115.700 -0.045 0.000 2.673 41 S HA 0.299 4.754 4.470 -0.025 0.000 0.308 41 S C 1.448 176.067 174.600 0.032 0.000 1.246 41 S CA 1.114 59.315 58.200 0.001 0.000 1.077 41 S CB -0.203 63.017 63.200 0.035 0.000 0.814 41 S HN 1.982 nan 8.310 nan 0.000 0.503 42 G N 3.928 112.739 108.800 0.019 0.000 2.155 42 G HA2 -0.238 3.707 3.960 -0.025 0.000 0.257 42 G HA3 -0.238 3.707 3.960 -0.025 0.000 0.257 42 G C 0.538 175.405 174.900 -0.054 0.000 0.983 42 G CA 0.469 45.605 45.100 0.059 0.000 0.676 42 G HN 0.704 nan 8.290 nan 0.000 0.528 43 L N -0.097 120.955 121.223 -0.284 0.000 2.168 43 L HA 0.209 4.534 4.340 -0.025 0.000 0.203 43 L C 1.523 178.282 176.870 -0.185 0.000 1.078 43 L CA 0.509 54.969 54.840 -0.633 0.000 0.780 43 L CB -0.223 41.293 42.059 -0.906 0.000 0.939 43 L HN 0.453 nan 8.230 nan 0.000 0.451 44 N N 1.122 119.807 118.700 -0.024 0.000 2.412 44 N HA -0.141 4.584 4.740 -0.025 0.000 0.254 44 N C -0.456 175.091 175.510 0.062 0.000 1.232 44 N CA 0.304 53.407 53.050 0.089 0.000 0.880 44 N CB 0.385 38.903 38.487 0.052 0.000 1.076 44 N HN 0.191 nan 8.380 nan 0.000 0.458 45 D N 1.352 121.791 120.400 0.065 0.000 2.811 45 D HA -0.153 4.472 4.640 -0.025 0.000 0.231 45 D C 0.877 177.227 176.300 0.083 0.000 1.157 45 D CA 1.018 55.052 54.000 0.056 0.000 0.716 45 D CB -1.204 39.619 40.800 0.038 0.000 1.077 45 D HN 0.443 nan 8.370 nan 0.000 0.428 46 V N -4.946 115.034 119.914 0.110 0.000 3.485 46 V HA 0.208 4.313 4.120 -0.025 0.000 0.280 46 V C 0.866 177.084 176.094 0.206 0.000 1.495 46 V CA -0.298 62.094 62.300 0.153 0.000 1.018 46 V CB 0.808 32.737 31.823 0.176 0.000 0.818 46 V HN -0.041 nan 8.190 nan 0.000 0.436 47 V N 2.392 122.428 119.914 0.204 0.000 2.599 47 V HA 0.258 4.363 4.120 -0.025 0.000 0.300 47 V C 1.331 177.557 176.094 0.219 0.000 1.034 47 V CA 1.509 63.962 62.300 0.254 0.000 1.115 47 V CB 0.779 32.766 31.823 0.273 0.000 0.934 47 V HN 0.578 nan 8.190 nan 0.000 0.485 48 S N 1.639 117.486 115.700 0.246 0.000 2.593 48 S HA 0.171 4.625 4.470 -0.025 0.000 0.235 48 S C 0.457 175.156 174.600 0.164 0.000 1.059 48 S CA 0.241 58.549 58.200 0.181 0.000 0.953 48 S CB 0.642 63.944 63.200 0.169 0.000 0.897 48 S HN 0.906 nan 8.310 nan 0.000 0.507 49 S N 0.562 116.415 115.700 0.256 0.000 2.564 49 S HA 0.860 5.315 4.470 -0.025 0.000 0.274 49 S C -1.051 173.851 174.600 0.503 0.000 1.124 49 S CA -0.669 57.695 58.200 0.273 0.000 0.869 49 S CB 2.097 65.337 63.200 0.066 0.000 1.105 49 S HN -0.014 nan 8.310 nan 0.000 0.472 50 V N 0.966 121.176 119.914 0.495 0.000 3.049 50 V HA 0.657 4.761 4.120 -0.025 0.000 0.309 50 V C -0.989 175.332 176.094 0.378 0.000 1.148 50 V CA -0.854 61.727 62.300 0.469 0.000 0.990 50 V CB 2.296 34.294 31.823 0.293 0.000 1.039 50 V HN 0.981 nan 8.190 nan 0.000 0.430 51 K N 1.582 122.162 120.400 0.300 0.000 2.507 51 K HA 0.764 5.069 4.320 -0.025 0.000 0.251 51 K C -1.718 174.877 176.600 -0.009 0.000 0.943 51 K CA -0.605 55.734 56.287 0.087 0.000 0.794 51 K CB 2.572 35.098 32.500 0.044 0.000 1.188 51 K HN 0.444 nan 8.250 nan 0.000 0.428 52 V N 1.875 121.758 119.914 -0.051 0.000 2.459 52 V HA 0.437 4.542 4.120 -0.025 0.000 0.295 52 V C 0.721 176.735 176.094 -0.133 0.000 1.029 52 V CA -0.906 61.346 62.300 -0.081 0.000 0.874 52 V CB 1.590 33.392 31.823 -0.036 0.000 0.985 52 V HN 0.935 nan 8.190 nan 0.000 0.438 53 G N 4.828 113.520 108.800 -0.180 0.000 2.651 53 G HA2 0.426 4.371 3.960 -0.025 0.000 0.260 53 G HA3 0.426 4.371 3.960 -0.025 0.000 0.260 53 G C -2.406 172.410 174.900 -0.139 0.000 1.216 53 G CA -0.973 44.015 45.100 -0.186 0.000 0.913 53 G HN 0.577 nan 8.290 nan 0.000 0.535 54 P HA -0.004 nan 4.420 nan 0.000 0.270 54 P C -0.051 177.115 177.300 -0.224 0.000 1.223 54 P CA -0.009 63.013 63.100 -0.130 0.000 0.785 54 P CB 0.399 32.036 31.700 -0.106 0.000 0.923 55 N N -1.494 117.024 118.700 -0.303 0.000 2.701 55 N HA -0.133 4.592 4.740 -0.025 0.000 0.250 55 N C -0.720 174.268 175.510 -0.870 0.000 1.046 55 N CA 0.739 53.274 53.050 -0.859 0.000 0.733 55 N CB -0.924 37.111 38.487 -0.752 0.000 0.973 55 N HN 0.513 nan 8.380 nan 0.000 0.541 56 T N -0.026 114.319 114.554 -0.348 0.000 2.912 56 T HA 0.502 4.836 4.350 -0.025 0.000 0.299 56 T C -0.334 174.394 174.700 0.047 0.000 1.052 56 T CA -0.620 61.397 62.100 -0.138 0.000 0.996 56 T CB 2.752 71.554 68.868 -0.111 0.000 1.070 56 T HN -0.040 nan 8.240 nan 0.000 0.465 57 K N 1.174 121.647 120.400 0.122 0.000 2.259 57 K HA 0.868 5.172 4.320 -0.025 0.000 0.249 57 K C -1.196 175.413 176.600 0.016 0.000 0.942 57 K CA -0.586 55.740 56.287 0.064 0.000 0.816 57 K CB 1.916 34.527 32.500 0.185 0.000 1.155 57 K HN 0.769 nan 8.250 nan 0.000 0.428 58 A N 2.777 125.486 122.820 -0.185 0.000 2.374 58 A HA 0.747 5.051 4.320 -0.025 0.000 0.305 58 A C -1.608 175.802 177.584 -0.289 0.000 1.053 58 A CA -0.591 51.411 52.037 -0.057 0.000 0.726 58 A CB 0.415 19.425 19.000 0.017 0.000 1.229 58 A HN 0.519 nan 8.150 nan 0.000 0.431 59 F N 2.821 122.858 119.950 0.145 0.000 2.445 59 F HA 0.491 5.004 4.527 -0.024 0.000 0.348 59 F C 0.295 176.151 175.800 0.092 0.000 1.125 59 F CA -0.650 57.403 58.000 0.089 0.000 0.983 59 F CB 1.587 40.677 39.000 0.150 0.000 1.198 59 F HN 0.551 nan 8.300 nan 0.000 0.436 60 I N 0.411 121.002 120.570 0.034 0.000 2.359 60 I HA 0.656 4.811 4.170 -0.025 0.000 0.294 60 I C -1.398 174.604 176.117 -0.191 0.000 0.987 60 I CA -0.559 60.774 61.300 0.056 0.000 1.225 60 I CB 1.168 39.206 38.000 0.064 0.000 1.366 60 I HN 0.208 nan 8.210 nan 0.000 0.466 61 F N 3.998 124.005 119.950 0.096 0.000 2.492 61 F HA 0.458 4.975 4.527 -0.016 0.000 0.327 61 F C 1.211 177.005 175.800 -0.011 0.000 1.079 61 F CA -0.957 57.108 58.000 0.109 0.000 0.967 61 F CB 1.948 41.003 39.000 0.092 0.000 1.169 61 F HN 0.567 nan 8.300 nan 0.000 0.472 62 K N 0.113 120.620 120.400 0.179 0.000 2.148 62 K HA -0.058 4.247 4.320 -0.025 0.000 0.204 62 K C -0.239 176.386 176.600 0.042 0.000 1.050 62 K CA 1.232 57.564 56.287 0.075 0.000 0.942 62 K CB 0.129 32.676 32.500 0.078 0.000 0.724 62 K HN 0.579 nan 8.250 nan 0.000 0.446 63 D N 0.711 121.161 120.400 0.082 0.000 2.449 63 D HA 0.045 4.669 4.640 -0.025 0.000 0.250 63 D C -0.704 175.563 176.300 -0.056 0.000 1.050 63 D CA -0.521 53.486 54.000 0.011 0.000 1.024 63 D CB 0.913 41.729 40.800 0.027 0.000 1.218 63 D HN 0.237 nan 8.370 nan 0.000 0.566 64 D N -1.165 119.174 120.400 -0.101 0.000 2.377 64 D HA 0.091 4.715 4.640 -0.025 0.000 0.245 64 D C -0.095 176.029 176.300 -0.293 0.000 1.196 64 D CA -0.288 53.605 54.000 -0.177 0.000 0.962 64 D CB 0.813 41.553 40.800 -0.100 0.000 1.127 64 D HN 0.399 nan 8.370 nan 0.000 0.471 65 R N -0.876 119.315 120.500 -0.514 0.000 3.641 65 R HA -0.223 4.102 4.340 -0.025 0.000 0.286 65 R C -0.357 175.433 176.300 -0.850 0.000 1.153 65 R CA 0.622 56.251 56.100 -0.785 0.000 0.775 65 R CB -2.232 27.857 30.300 -0.352 0.000 1.215 65 R HN 0.513 nan 8.270 nan 0.000 0.474 66 F N -2.923 116.749 119.950 -0.463 0.000 3.080 66 F HA -0.314 4.195 4.527 -0.029 0.000 0.292 66 F C 0.398 175.902 175.800 -0.493 0.000 0.891 66 F CA 0.516 57.860 58.000 -1.093 0.000 1.086 66 F CB -1.992 36.271 39.000 -1.228 0.000 1.095 66 F HN 0.213 nan 8.300 nan 0.000 0.633 67 N N 0.390 119.066 118.700 -0.040 0.000 2.471 67 N HA 0.748 5.473 4.740 -0.025 0.000 0.288 67 N C 0.724 176.386 175.510 0.253 0.000 1.220 67 N CA 0.303 53.420 53.050 0.110 0.000 0.893 67 N CB 1.727 40.232 38.487 0.031 0.000 1.256 67 N HN 0.548 nan 8.380 nan 0.000 0.534 68 G N 0.712 109.656 108.800 0.241 0.000 2.782 68 G HA2 -0.265 3.679 3.960 -0.025 0.000 0.228 68 G HA3 -0.265 3.679 3.960 -0.025 0.000 0.228 68 G C -0.215 174.893 174.900 0.347 0.000 1.372 68 G CA -0.478 44.762 45.100 0.232 0.000 0.862 68 G HN 0.823 nan 8.290 nan 0.000 0.547 69 N N -0.164 118.662 118.700 0.209 0.000 2.395 69 N HA 0.555 5.280 4.740 -0.025 0.000 0.246 69 N C -0.047 175.575 175.510 0.186 0.000 1.246 69 N CA 1.219 54.346 53.050 0.128 0.000 0.879 69 N CB 0.015 38.513 38.487 0.019 0.000 1.098 69 N HN 1.349 nan 8.380 nan 0.000 0.444 70 F N 0.370 120.258 119.950 -0.102 0.000 2.779 70 F HA 0.654 5.168 4.527 -0.020 0.000 0.316 70 F C -1.351 174.330 175.800 -0.199 0.000 1.164 70 F CA -1.341 56.485 58.000 -0.290 0.000 0.924 70 F CB 0.733 39.267 39.000 -0.778 0.000 1.348 70 F HN 0.420 nan 8.300 nan 0.000 0.467 71 I N -0.767 119.757 120.570 -0.076 0.000 2.913 71 I HA 0.624 4.779 4.170 -0.025 0.000 0.302 71 I C -1.420 174.682 176.117 -0.024 0.000 1.246 71 I CA -1.220 60.022 61.300 -0.096 0.000 1.010 71 I CB 2.421 40.356 38.000 -0.108 0.000 1.259 71 I HN 0.976 nan 8.210 nan 0.000 0.434 72 R N 4.496 124.945 120.500 -0.086 0.000 2.297 72 R HA 0.681 5.006 4.340 -0.025 0.000 0.308 72 R C -1.697 174.431 176.300 -0.287 0.000 1.029 72 R CA -0.572 55.307 56.100 -0.368 0.000 0.929 72 R CB 1.132 31.265 30.300 -0.279 0.000 1.046 72 R HN 0.782 nan 8.270 nan 0.000 0.461 73 L N 4.259 125.272 121.223 -0.349 0.000 2.296 73 L HA 0.354 4.679 4.340 -0.025 0.000 0.286 73 L C 0.093 176.871 176.870 -0.154 0.000 1.023 73 L CA -0.955 53.783 54.840 -0.170 0.000 0.812 73 L CB 1.773 43.777 42.059 -0.092 0.000 1.223 73 L HN 0.613 nan 8.230 nan 0.000 0.421 74 E N 3.060 123.214 120.200 -0.078 0.000 2.374 74 E HA 0.079 4.414 4.350 -0.025 0.000 0.260 74 E C -0.117 176.483 176.600 0.001 0.000 1.101 74 E CA -0.442 55.942 56.400 -0.026 0.000 0.907 74 E CB 0.729 30.425 29.700 -0.007 0.000 1.014 74 E HN 0.458 nan 8.360 nan 0.000 0.427 75 E N -0.002 120.228 120.200 0.050 0.000 2.459 75 E HA -0.071 4.263 4.350 -0.025 0.000 0.264 75 E C -0.397 176.202 176.600 -0.001 0.000 1.055 75 E CA 0.090 56.507 56.400 0.028 0.000 0.957 75 E CB 0.116 29.863 29.700 0.079 0.000 0.952 75 E HN 0.373 nan 8.360 nan 0.000 0.448 76 S N -0.376 115.302 115.700 -0.037 0.000 3.559 76 S HA -0.188 4.266 4.470 -0.025 0.000 0.369 76 S C 0.013 174.595 174.600 -0.029 0.000 0.987 76 S CA 1.095 59.269 58.200 -0.045 0.000 1.187 76 S CB -1.934 61.247 63.200 -0.032 0.000 0.914 76 S HN 0.857 nan 8.310 nan 0.000 0.480 77 S N -0.001 115.684 115.700 -0.025 0.000 2.709 77 S HA 0.865 5.320 4.470 -0.025 0.000 0.302 77 S C -1.034 173.572 174.600 0.009 0.000 1.127 77 S CA -0.856 57.343 58.200 -0.003 0.000 0.905 77 S CB 2.208 65.411 63.200 0.005 0.000 1.151 77 S HN 0.506 nan 8.310 nan 0.000 0.510 78 Q N -0.095 119.737 119.800 0.054 0.000 2.426 78 Q HA 0.620 4.945 4.340 -0.025 0.000 0.278 78 Q C -1.865 174.252 176.000 0.194 0.000 1.007 78 Q CA -0.979 54.903 55.803 0.131 0.000 0.850 78 Q CB 1.750 30.539 28.738 0.084 0.000 1.427 78 Q HN 0.895 nan 8.270 nan 0.000 0.391 79 V N 1.436 121.503 119.914 0.255 0.000 2.443 79 V HA 0.316 4.421 4.120 -0.025 0.000 0.293 79 V C 0.843 177.032 176.094 0.158 0.000 1.021 79 V CA 0.378 62.780 62.300 0.170 0.000 0.848 79 V CB 1.460 33.350 31.823 0.112 0.000 0.998 79 V HN 1.027 nan 8.190 nan 0.000 0.424 80 T N 1.523 116.079 114.554 0.004 0.000 2.995 80 T HA 0.061 4.396 4.350 -0.025 0.000 0.269 80 T C 0.459 175.036 174.700 -0.206 0.000 1.091 80 T CA 1.138 63.044 62.100 -0.324 0.000 1.128 80 T CB -0.100 68.557 68.868 -0.353 0.000 0.891 80 T HN 0.683 nan 8.240 nan 0.000 0.492 81 D N -0.158 120.199 120.400 -0.070 0.000 2.616 81 D HA 0.251 4.876 4.640 -0.025 0.000 0.238 81 D C 0.561 176.867 176.300 0.009 0.000 1.354 81 D CA -0.505 53.475 54.000 -0.034 0.000 0.970 81 D CB 1.267 42.039 40.800 -0.046 0.000 1.369 81 D HN 0.113 nan 8.370 nan 0.000 0.585 82 L N 2.427 123.673 121.223 0.038 0.000 2.549 82 L HA -0.084 4.241 4.340 -0.025 0.000 0.229 82 L C 2.350 179.236 176.870 0.027 0.000 1.158 82 L CA 1.284 56.151 54.840 0.046 0.000 0.842 82 L CB -0.251 41.852 42.059 0.074 0.000 0.952 82 L HN 0.509 nan 8.230 nan 0.000 0.452 83 T N -5.386 109.178 114.554 0.017 0.000 2.833 83 T HA -0.237 4.098 4.350 -0.025 0.000 0.269 83 T C 1.864 176.565 174.700 0.002 0.000 1.054 83 T CA 1.652 63.757 62.100 0.008 0.000 1.135 83 T CB -0.509 68.361 68.868 0.002 0.000 0.869 83 T HN 0.185 nan 8.240 nan 0.000 0.466 84 T N 1.071 115.625 114.554 0.000 0.000 2.897 84 T HA -0.054 4.281 4.350 -0.025 0.000 0.271 84 T C 1.408 176.104 174.700 -0.006 0.000 1.084 84 T CA 0.748 62.845 62.100 -0.004 0.000 1.123 84 T CB -0.290 68.576 68.868 -0.003 0.000 0.865 84 T HN 0.273 nan 8.240 nan 0.000 0.496 85 R N 0.925 121.424 120.500 -0.003 0.000 2.577 85 R HA 0.301 4.625 4.340 -0.025 0.000 0.344 85 R C 0.367 176.658 176.300 -0.015 0.000 1.037 85 R CA -0.207 55.886 56.100 -0.013 0.000 1.102 85 R CB -0.413 29.880 30.300 -0.011 0.000 1.313 85 R HN 0.389 nan 8.270 nan 0.000 0.561 86 N N 0.803 119.498 118.700 -0.007 0.000 2.741 86 N HA -0.191 4.534 4.740 -0.025 0.000 0.250 86 N C -0.117 175.394 175.510 0.002 0.000 1.115 86 N CA 0.759 53.806 53.050 -0.005 0.000 0.724 86 N CB -1.195 37.283 38.487 -0.015 0.000 1.090 86 N HN 0.304 nan 8.380 nan 0.000 0.558 87 L N -0.126 121.104 121.223 0.010 0.000 3.347 87 L HA 0.205 4.530 4.340 -0.025 0.000 0.306 87 L C 0.651 177.544 176.870 0.038 0.000 1.301 87 L CA -0.178 54.674 54.840 0.020 0.000 0.985 87 L CB 0.298 42.367 42.059 0.017 0.000 1.400 87 L HN 0.142 nan 8.230 nan 0.000 0.601 88 N N 1.108 119.830 118.700 0.037 0.000 2.520 88 N HA -0.023 4.701 4.740 -0.025 0.000 0.273 88 N C -0.473 175.070 175.510 0.056 0.000 1.155 88 N CA -0.248 52.833 53.050 0.053 0.000 0.967 88 N CB 0.592 39.103 38.487 0.041 0.000 1.092 88 N HN 0.154 nan 8.380 nan 0.000 0.457 89 D N 2.005 122.452 120.400 0.078 0.000 2.704 89 D HA -0.205 4.419 4.640 -0.025 0.000 0.232 89 D C -0.075 176.256 176.300 0.051 0.000 1.183 89 D CA 0.981 55.027 54.000 0.077 0.000 0.647 89 D CB -0.979 39.864 40.800 0.071 0.000 1.013 89 D HN 0.645 nan 8.370 nan 0.000 0.415 90 A N -0.553 122.291 122.820 0.040 0.000 2.732 90 A HA 0.232 4.536 4.320 -0.025 0.000 0.201 90 A C 0.806 178.375 177.584 -0.024 0.000 1.390 90 A CA -0.420 51.625 52.037 0.015 0.000 1.064 90 A CB 0.545 19.556 19.000 0.018 0.000 1.348 90 A HN 0.239 nan 8.150 nan 0.000 0.565 91 I N 1.558 122.101 120.570 -0.045 0.000 2.618 91 I HA 0.108 4.262 4.170 -0.025 0.000 0.284 91 I C 0.813 176.683 176.117 -0.412 0.000 1.146 91 I CA 0.374 61.561 61.300 -0.189 0.000 1.425 91 I CB 1.384 39.286 38.000 -0.163 0.000 1.383 91 I HN 0.161 nan 8.210 nan 0.000 0.562 92 S N 2.739 118.132 115.700 -0.512 0.000 2.733 92 S HA 0.178 4.633 4.470 -0.025 0.000 0.247 92 S C -0.008 174.206 174.600 -0.645 0.000 1.043 92 S CA -0.256 57.643 58.200 -0.501 0.000 1.066 92 S CB 0.354 63.448 63.200 -0.177 0.000 1.045 92 S HN 0.851 nan 8.310 nan 0.000 0.586 96 V N 4.878 124.929 119.914 0.228 0.000 2.378 96 V HA 0.828 4.932 4.120 -0.025 0.000 0.288 96 V C 0.095 176.283 176.094 0.157 0.000 1.016 96 V CA -0.333 62.081 62.300 0.191 0.000 0.840 96 V CB 1.457 33.361 31.823 0.134 0.000 0.994 96 V HN 0.758 nan 8.190 nan 0.000 0.431 97 A N 3.711 126.647 122.820 0.194 0.000 2.371 97 A HA 0.940 5.245 4.320 -0.025 0.000 0.311 97 A C 0.032 177.703 177.584 0.144 0.000 1.068 97 A CA -0.368 51.770 52.037 0.168 0.000 0.744 97 A CB 1.853 20.984 19.000 0.219 0.000 1.239 97 A HN 0.853 nan 8.150 nan 0.000 0.435 98 T N -1.030 113.576 114.554 0.086 0.000 2.940 98 T HA 0.903 5.238 4.350 -0.025 0.000 0.288 98 T C -0.452 174.297 174.700 0.081 0.000 1.045 98 T CA -0.531 61.552 62.100 -0.029 0.000 1.018 98 T CB 1.178 69.987 68.868 -0.098 0.000 1.151 98 T HN 1.558 nan 8.240 nan 0.000 0.529 99 F N -3.363 116.602 119.950 0.025 0.000 2.713 99 F HA 0.905 5.416 4.527 -0.027 0.000 0.311 99 F C -0.368 175.440 175.800 0.014 0.000 1.141 99 F CA -0.990 57.023 58.000 0.021 0.000 0.939 99 F CB 0.326 39.342 39.000 0.027 0.000 1.325 99 F HN 0.897 nan 8.300 nan 0.000 0.453 100 E N 0.000 120.355 120.200 0.258 0.000 2.725 100 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 100 E CA 0.000 56.490 56.400 0.150 0.000 0.976 100 E CB 0.000 29.754 29.700 0.090 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440