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 3gxx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHXHRVINHP YYFPFNGKQA EDYLRSKERG DFVIRQSSRG DDHLAITWKL DATA SEQUENCE DKDLFQHVDI QEXEKENPXX XGKVLVVEGQ RYHDLDQIIV EYLQNKIRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.664 174.600 0.107 0.000 1.055 2 S CA 0.000 58.235 58.200 0.058 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 6 R N 1.258 121.781 120.500 0.038 0.000 2.105 6 R HA -0.033 4.308 4.340 0.001 0.000 0.239 6 R C 1.558 177.795 176.300 -0.106 0.000 1.135 6 R CA 2.167 58.254 56.100 -0.022 0.000 0.967 6 R CB -0.633 29.672 30.300 0.009 0.000 0.861 6 R HN 0.329 nan 8.270 nan 0.000 0.442 7 V N 0.984 120.762 119.914 -0.227 0.000 2.283 7 V HA -0.200 3.921 4.120 0.001 0.000 0.243 7 V C 2.134 178.018 176.094 -0.350 0.000 1.039 7 V CA 1.975 64.136 62.300 -0.232 0.000 1.016 7 V CB -0.504 31.160 31.823 -0.265 0.000 0.650 7 V HN 0.526 nan 8.190 nan 0.000 0.449 8 I N -0.525 119.754 120.570 -0.484 0.000 2.439 8 I HA -0.095 4.076 4.170 0.001 0.000 0.251 8 I C 1.597 177.424 176.117 -0.483 0.000 1.139 8 I CA 1.845 62.676 61.300 -0.781 0.000 1.438 8 I CB -0.853 36.814 38.000 -0.556 0.000 1.085 8 I HN 0.238 nan 8.210 nan 0.000 0.427 9 N N -0.496 117.991 118.700 -0.355 0.000 2.336 9 N HA -0.004 4.737 4.740 0.001 0.000 0.189 9 N C 0.312 175.716 175.510 -0.176 0.000 1.113 9 N CA -0.111 52.768 53.050 -0.285 0.000 0.858 9 N CB -0.183 38.054 38.487 -0.417 0.000 0.970 9 N HN 0.357 nan 8.380 nan 0.000 0.471 10 H N 1.831 120.807 119.070 -0.156 0.000 3.034 10 H HA -0.010 4.547 4.556 0.001 0.000 0.324 10 H C -1.478 173.814 175.328 -0.059 0.000 1.015 10 H CA -0.768 55.248 56.048 -0.053 0.000 1.429 10 H CB 1.210 30.990 29.762 0.030 0.000 1.429 10 H HN 0.060 nan 8.280 nan 0.000 0.585 11 P HA -0.163 nan 4.420 nan 0.000 0.218 11 P C 0.637 177.862 177.300 -0.126 0.000 1.146 11 P CA 1.425 64.404 63.100 -0.201 0.000 0.813 11 P CB -0.063 31.504 31.700 -0.222 0.000 0.778 12 Y N -3.519 116.930 120.300 0.248 0.000 2.482 12 Y HA 0.082 4.633 4.550 0.001 0.000 0.270 12 Y C 0.862 176.855 175.900 0.156 0.000 1.152 12 Y CA -0.291 57.919 58.100 0.184 0.000 1.292 12 Y CB -0.215 38.360 38.460 0.193 0.000 1.070 12 Y HN -0.105 nan 8.280 nan 0.000 0.528 13 Y N 0.852 121.214 120.300 0.105 0.000 2.436 13 Y HA 0.293 4.844 4.550 0.001 0.000 0.343 13 Y C -1.209 174.543 175.900 -0.246 0.000 1.008 13 Y CA -0.747 57.351 58.100 -0.004 0.000 1.241 13 Y CB -0.143 38.305 38.460 -0.020 0.000 1.153 13 Y HN -0.132 nan 8.280 nan 0.000 0.521 14 F N 7.985 127.499 119.950 -0.726 0.000 2.482 14 F HA 0.377 4.904 4.527 0.001 0.000 0.331 14 F C -1.850 173.348 175.800 -1.003 0.000 1.115 14 F CA -2.619 54.854 58.000 -0.878 0.000 0.955 14 F CB 1.768 39.969 39.000 -1.331 0.000 1.136 14 F HN 0.452 nan 8.300 nan 0.000 0.452 15 P HA 0.040 nan 4.420 nan 0.000 0.232 15 P C -0.861 176.389 177.300 -0.082 0.000 1.738 15 P CA 0.348 63.350 63.100 -0.163 0.000 0.948 15 P CB -0.580 31.134 31.700 0.024 0.000 1.943 16 F N 1.818 121.714 119.950 -0.090 0.000 2.458 16 F HA 0.286 4.813 4.527 0.001 0.000 0.330 16 F C 1.335 177.107 175.800 -0.047 0.000 1.082 16 F CA -1.583 56.379 58.000 -0.063 0.000 0.995 16 F CB 0.727 39.664 39.000 -0.104 0.000 1.170 16 F HN 0.030 nan 8.300 nan 0.000 0.478 17 N N 0.120 118.933 118.700 0.188 0.000 2.322 17 N HA 0.249 4.990 4.740 0.001 0.000 0.270 17 N C 1.084 176.626 175.510 0.054 0.000 1.286 17 N CA 0.067 53.170 53.050 0.089 0.000 0.948 17 N CB -0.221 38.292 38.487 0.043 0.000 1.164 17 N HN 0.592 nan 8.380 nan 0.000 0.551 18 G N -0.765 108.042 108.800 0.011 0.000 2.404 18 G HA2 -0.278 3.683 3.960 0.001 0.000 0.215 18 G HA3 -0.278 3.683 3.960 0.001 0.000 0.215 18 G C 1.233 176.118 174.900 -0.026 0.000 1.174 18 G CA 0.727 45.839 45.100 0.019 0.000 0.780 18 G HN 0.711 nan 8.290 nan 0.000 0.537 19 K N 0.284 120.624 120.400 -0.099 0.000 2.044 19 K HA -0.205 4.116 4.320 0.001 0.000 0.210 19 K C 2.557 179.018 176.600 -0.232 0.000 1.049 19 K CA 1.889 58.089 56.287 -0.145 0.000 0.927 19 K CB -0.262 32.172 32.500 -0.110 0.000 0.713 19 K HN 0.394 nan 8.250 nan 0.000 0.443 20 Q N -0.312 119.328 119.800 -0.267 0.000 2.119 20 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 20 Q C 2.122 177.608 176.000 -0.858 0.000 0.972 20 Q CA 1.320 56.814 55.803 -0.515 0.000 0.847 20 Q CB -0.126 28.315 28.738 -0.494 0.000 0.903 20 Q HN 0.443 nan 8.270 nan 0.000 0.433 21 A N 1.448 123.920 122.820 -0.580 0.000 1.883 21 A HA -0.269 4.052 4.320 0.001 0.000 0.217 21 A C 1.850 179.249 177.584 -0.307 0.000 1.186 21 A CA 1.650 53.490 52.037 -0.329 0.000 0.624 21 A CB -0.472 18.561 19.000 0.055 0.000 0.822 21 A HN 0.349 nan 8.150 nan 0.000 0.444 22 E N -0.142 119.800 120.200 -0.429 0.000 2.049 22 E HA -0.230 4.121 4.350 0.001 0.000 0.198 22 E C 1.645 177.877 176.600 -0.613 0.000 1.007 22 E CA 1.330 57.211 56.400 -0.866 0.000 0.809 22 E CB -0.292 28.835 29.700 -0.955 0.000 0.749 22 E HN 0.541 nan 8.360 nan 0.000 0.450 23 D N 0.061 120.210 120.400 -0.418 0.000 2.116 23 D HA -0.199 4.442 4.640 0.001 0.000 0.193 23 D C 1.798 177.969 176.300 -0.215 0.000 0.998 23 D CA 1.117 54.951 54.000 -0.277 0.000 0.836 23 D CB -0.477 40.175 40.800 -0.247 0.000 0.951 23 D HN 0.260 nan 8.370 nan 0.000 0.449 24 Y N 1.219 121.265 120.300 -0.423 0.000 2.224 24 Y HA -0.122 4.428 4.550 0.001 0.000 0.289 24 Y C 2.073 177.872 175.900 -0.168 0.000 1.146 24 Y CA 1.214 59.137 58.100 -0.295 0.000 1.182 24 Y CB -0.344 37.903 38.460 -0.355 0.000 0.983 24 Y HN -0.080 nan 8.280 nan 0.000 0.524 25 L N -0.029 121.065 121.223 -0.215 0.000 2.376 25 L HA -0.100 4.241 4.340 0.001 0.000 0.219 25 L C 2.504 179.351 176.870 -0.038 0.000 1.133 25 L CA 0.728 55.477 54.840 -0.152 0.000 0.816 25 L CB -0.434 41.698 42.059 0.122 0.000 0.933 25 L HN 0.159 nan 8.230 nan 0.000 0.449 26 R N 0.118 120.598 120.500 -0.033 0.000 2.103 26 R HA -0.166 4.175 4.340 0.001 0.000 0.242 26 R C 2.313 178.592 176.300 -0.035 0.000 1.142 26 R CA 1.855 57.979 56.100 0.041 0.000 0.960 26 R CB -0.277 30.033 30.300 0.016 0.000 0.858 26 R HN 0.424 nan 8.270 nan 0.000 0.439 27 S N -0.126 115.501 115.700 -0.122 0.000 2.593 27 S HA 0.122 4.593 4.470 0.001 0.000 0.217 27 S C 0.427 174.942 174.600 -0.143 0.000 0.966 27 S CA -0.177 57.953 58.200 -0.117 0.000 0.914 27 S CB 0.244 63.371 63.200 -0.122 0.000 0.776 27 S HN -0.024 nan 8.310 nan 0.000 0.523 28 K N 1.382 121.677 120.400 -0.175 0.000 2.526 28 K HA 0.529 4.849 4.320 0.001 0.000 0.256 28 K C -0.003 176.576 176.600 -0.035 0.000 1.035 28 K CA -0.479 55.728 56.287 -0.134 0.000 1.011 28 K CB 0.410 32.792 32.500 -0.196 0.000 1.343 28 K HN 0.303 nan 8.250 nan 0.000 0.510 29 E N 0.687 120.891 120.200 0.007 0.000 2.243 29 E HA 0.277 4.628 4.350 0.001 0.000 0.260 29 E C -0.682 175.963 176.600 0.075 0.000 0.985 29 E CA -0.826 55.594 56.400 0.035 0.000 0.858 29 E CB 1.237 30.959 29.700 0.038 0.000 1.210 29 E HN 0.180 nan 8.360 nan 0.000 0.411 30 R N 0.242 120.781 120.500 0.065 0.000 2.504 30 R HA 0.093 4.434 4.340 0.001 0.000 0.291 30 R C 0.858 177.255 176.300 0.162 0.000 0.974 30 R CA 1.244 57.399 56.100 0.091 0.000 1.077 30 R CB -0.129 30.206 30.300 0.057 0.000 0.926 30 R HN 0.893 nan 8.270 nan 0.000 0.407 31 G N 1.972 110.928 108.800 0.260 0.000 2.241 31 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 31 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 31 G C -0.004 175.157 174.900 0.435 0.000 0.998 31 G CA 0.021 45.319 45.100 0.330 0.000 0.621 31 G HN 0.628 nan 8.290 nan 0.000 0.519 32 D N 0.432 121.052 120.400 0.367 0.000 2.362 32 D HA 0.570 5.211 4.640 0.001 0.000 0.238 32 D C 0.530 177.166 176.300 0.561 0.000 1.212 32 D CA 1.357 55.589 54.000 0.387 0.000 0.902 32 D CB 0.523 41.436 40.800 0.187 0.000 1.180 32 D HN 0.703 nan 8.370 nan 0.000 0.445 33 F N -2.261 117.901 119.950 0.354 0.000 2.741 33 F HA 0.529 5.057 4.527 0.001 0.000 0.311 33 F C -1.420 174.613 175.800 0.388 0.000 1.149 33 F CA -1.207 57.001 58.000 0.348 0.000 0.930 33 F CB 0.815 39.965 39.000 0.251 0.000 1.312 33 F HN 0.161 nan 8.300 nan 0.000 0.450 34 V N 0.050 120.198 119.914 0.391 0.000 3.007 34 V HA 0.705 4.826 4.120 0.001 0.000 0.311 34 V C -0.858 175.416 176.094 0.299 0.000 1.120 34 V CA -1.013 61.472 62.300 0.308 0.000 0.980 34 V CB 1.835 33.742 31.823 0.139 0.000 1.033 34 V HN 0.830 nan 8.190 nan 0.000 0.429 35 I N 3.236 123.943 120.570 0.228 0.000 2.395 35 I HA 0.695 4.866 4.170 0.001 0.000 0.289 35 I C 0.372 176.391 176.117 -0.163 0.000 1.023 35 I CA 0.138 61.482 61.300 0.073 0.000 1.350 35 I CB 0.953 39.032 38.000 0.130 0.000 1.409 35 I HN 1.088 nan 8.210 nan 0.000 0.507 36 R N 4.762 125.145 120.500 -0.195 0.000 2.906 36 R HA 0.648 4.989 4.340 0.001 0.000 0.258 36 R C -0.981 175.215 176.300 -0.173 0.000 1.156 36 R CA -1.033 54.864 56.100 -0.337 0.000 0.996 36 R CB 1.015 31.309 30.300 -0.010 0.000 1.259 36 R HN 0.584 nan 8.270 nan 0.000 0.462 37 Q N 0.213 119.976 119.800 -0.062 0.000 2.180 37 Q HA 0.626 4.967 4.340 0.001 0.000 0.241 37 Q C -0.913 175.148 176.000 0.102 0.000 0.970 37 Q CA -1.029 54.844 55.803 0.116 0.000 0.919 37 Q CB 1.826 30.680 28.738 0.193 0.000 1.222 37 Q HN 0.471 nan 8.270 nan 0.000 0.482 38 S N -0.011 115.762 115.700 0.123 0.000 2.720 38 S HA 0.283 4.754 4.470 0.001 0.000 0.278 38 S C -1.101 173.560 174.600 0.102 0.000 1.172 38 S CA -0.717 57.538 58.200 0.091 0.000 1.019 38 S CB 1.308 64.554 63.200 0.076 0.000 1.049 38 S HN 0.565 nan 8.310 nan 0.000 0.483 39 S N 4.834 120.578 115.700 0.073 0.000 2.699 39 S HA 0.214 4.685 4.470 0.001 0.000 0.251 39 S C 1.370 176.001 174.600 0.052 0.000 1.179 39 S CA -0.618 57.622 58.200 0.066 0.000 1.200 39 S CB -0.062 63.169 63.200 0.051 0.000 0.848 39 S HN 0.512 nan 8.310 nan 0.000 0.472 40 R N 1.276 121.809 120.500 0.056 0.000 2.051 40 R HA 0.230 4.570 4.340 0.001 0.000 0.218 40 R C 1.954 178.281 176.300 0.045 0.000 1.188 40 R CA 1.025 57.151 56.100 0.044 0.000 0.992 40 R CB -1.191 29.128 30.300 0.033 0.000 0.883 40 R HN 0.470 nan 8.270 nan 0.000 0.444 41 G N 1.026 109.859 108.800 0.055 0.000 3.197 41 G HA2 -0.087 3.874 3.960 0.001 0.000 0.167 41 G HA3 -0.087 3.874 3.960 0.001 0.000 0.167 41 G C 0.365 175.296 174.900 0.051 0.000 1.914 41 G CA -0.009 45.131 45.100 0.067 0.000 0.956 41 G HN 0.149 nan 8.290 nan 0.000 0.480 42 D N 1.232 121.663 120.400 0.051 0.000 2.352 42 D HA 0.095 4.735 4.640 0.001 0.000 0.232 42 D C -0.313 176.038 176.300 0.085 0.000 1.055 42 D CA 0.617 54.654 54.000 0.061 0.000 0.891 42 D CB 0.168 40.998 40.800 0.050 0.000 0.897 42 D HN 0.168 nan 8.370 nan 0.000 0.529 43 D N -0.283 120.168 120.400 0.085 0.000 2.498 43 D HA 0.060 4.701 4.640 0.001 0.000 0.247 43 D C 1.119 177.482 176.300 0.104 0.000 1.070 43 D CA -0.459 53.591 54.000 0.085 0.000 0.842 43 D CB 1.378 42.199 40.800 0.034 0.000 1.361 43 D HN 0.238 nan 8.370 nan 0.000 0.484 44 H N 0.630 119.747 119.070 0.078 0.000 2.551 44 H HA 0.263 4.820 4.556 0.001 0.000 0.271 44 H C -0.181 175.225 175.328 0.129 0.000 0.984 44 H CA -0.119 55.985 56.048 0.093 0.000 1.164 44 H CB 0.914 30.729 29.762 0.088 0.000 1.437 44 H HN 0.193 nan 8.280 nan 0.000 0.550 45 L N 1.314 122.351 121.223 -0.310 0.000 2.330 45 L HA 0.722 5.063 4.340 0.001 0.000 0.271 45 L C -0.186 176.668 176.870 -0.027 0.000 1.013 45 L CA -0.869 53.886 54.840 -0.142 0.000 0.816 45 L CB 2.015 43.946 42.059 -0.213 0.000 1.287 45 L HN 0.258 nan 8.230 nan 0.000 0.435 46 A N 2.443 125.277 122.820 0.023 0.000 2.609 46 A HA 0.801 5.121 4.320 0.001 0.000 0.291 46 A C -1.266 176.347 177.584 0.048 0.000 1.096 46 A CA -0.523 51.542 52.037 0.048 0.000 0.684 46 A CB 1.374 20.433 19.000 0.098 0.000 1.282 46 A HN 0.565 nan 8.150 nan 0.000 0.412 47 I N 0.940 121.541 120.570 0.051 0.000 2.412 47 I HA 0.526 4.697 4.170 0.001 0.000 0.296 47 I C -0.227 176.018 176.117 0.214 0.000 0.987 47 I CA -0.285 61.052 61.300 0.061 0.000 1.180 47 I CB 2.132 40.031 38.000 -0.168 0.000 1.340 47 I HN 0.535 nan 8.210 nan 0.000 0.455 48 T N 5.513 120.218 114.554 0.251 0.000 2.848 48 T HA 0.567 4.917 4.350 0.001 0.000 0.285 48 T C -1.170 173.773 174.700 0.405 0.000 0.995 48 T CA -0.520 61.664 62.100 0.141 0.000 0.970 48 T CB 1.044 69.916 68.868 0.006 0.000 0.976 48 T HN 0.612 nan 8.240 nan 0.000 0.441 49 W N 1.368 122.724 121.300 0.093 0.000 3.083 49 W HA 0.622 5.283 4.660 0.002 0.000 0.333 49 W C -1.284 175.368 176.519 0.222 0.000 1.217 49 W CA -1.494 55.991 57.345 0.234 0.000 1.170 49 W CB 1.176 30.807 29.460 0.284 0.000 1.437 49 W HN 0.504 nan 8.180 nan 0.000 0.557 50 K N 1.706 122.352 120.400 0.409 0.000 2.262 50 K HA 0.353 4.674 4.320 0.001 0.000 0.282 50 K C 0.338 176.948 176.600 0.016 0.000 1.066 50 K CA -0.369 56.005 56.287 0.145 0.000 0.901 50 K CB 1.117 33.733 32.500 0.192 0.000 1.089 50 K HN 0.596 nan 8.250 nan 0.000 0.476 51 L N 2.901 123.971 121.223 -0.255 0.000 2.209 51 L HA 0.071 4.412 4.340 0.001 0.000 0.207 51 L C 0.318 177.095 176.870 -0.155 0.000 1.094 51 L CA 1.052 55.778 54.840 -0.190 0.000 0.790 51 L CB 0.200 42.074 42.059 -0.309 0.000 0.932 51 L HN 0.773 nan 8.230 nan 0.000 0.447 52 D N -2.881 117.361 120.400 -0.264 0.000 2.827 52 D HA 0.075 4.716 4.640 0.001 0.000 0.336 52 D C -1.273 174.856 176.300 -0.285 0.000 1.374 52 D CA -0.711 53.166 54.000 -0.204 0.000 0.794 52 D CB 0.928 41.630 40.800 -0.164 0.000 1.364 52 D HN -0.284 nan 8.370 nan 0.000 0.464 53 K N 0.990 121.280 120.400 -0.183 0.000 2.395 53 K HA 0.142 4.463 4.320 0.001 0.000 0.283 53 K C -0.504 175.966 176.600 -0.217 0.000 1.068 53 K CA 0.618 56.809 56.287 -0.160 0.000 1.039 53 K CB 0.016 32.467 32.500 -0.082 0.000 0.924 53 K HN 0.469 nan 8.250 nan 0.000 0.468 54 D N 2.236 122.461 120.400 -0.292 0.000 3.099 54 D HA -0.196 4.445 4.640 0.001 0.000 0.213 54 D C -1.503 174.527 176.300 -0.451 0.000 1.121 54 D CA 0.871 54.749 54.000 -0.202 0.000 0.951 54 D CB -0.926 39.853 40.800 -0.034 0.000 1.102 54 D HN 0.409 nan 8.370 nan 0.000 0.423 55 L N 0.680 121.330 121.223 -0.954 0.000 2.409 55 L HA 0.684 5.024 4.340 0.001 0.000 0.272 55 L C -1.149 175.075 176.870 -1.077 0.000 0.980 55 L CA -0.520 53.880 54.840 -0.734 0.000 0.826 55 L CB 1.114 42.941 42.059 -0.387 0.000 1.268 55 L HN -0.073 nan 8.230 nan 0.000 0.407 56 F N 2.191 122.031 119.950 -0.183 0.000 2.588 56 F HA 0.642 5.170 4.527 0.002 0.000 0.314 56 F C -0.175 175.362 175.800 -0.438 0.000 1.069 56 F CA -0.730 57.081 58.000 -0.316 0.000 0.931 56 F CB 1.872 40.725 39.000 -0.244 0.000 1.260 56 F HN 0.272 nan 8.300 nan 0.000 0.465 57 Q N 1.577 121.013 119.800 -0.606 0.000 2.342 57 Q HA 0.396 4.737 4.340 0.001 0.000 0.267 57 Q C -1.310 174.371 176.000 -0.532 0.000 1.038 57 Q CA -0.609 54.811 55.803 -0.638 0.000 0.832 57 Q CB 2.494 30.497 28.738 -1.224 0.000 1.323 57 Q HN 0.694 nan 8.270 nan 0.000 0.448 58 H N 0.645 119.687 119.070 -0.047 0.000 2.589 58 H HA 0.562 5.119 4.556 0.002 0.000 0.351 58 H C -0.836 174.566 175.328 0.125 0.000 1.074 58 H CA -0.512 55.576 56.048 0.067 0.000 1.203 58 H CB 1.942 31.727 29.762 0.039 0.000 1.558 58 H HN 0.226 nan 8.280 nan 0.000 0.522 59 V N 2.442 122.518 119.914 0.270 0.000 2.709 59 V HA 0.120 4.241 4.120 0.001 0.000 0.308 59 V C -0.158 176.016 176.094 0.133 0.000 1.062 59 V CA -1.108 61.315 62.300 0.206 0.000 0.901 59 V CB 2.429 34.398 31.823 0.243 0.000 1.003 59 V HN 0.669 nan 8.190 nan 0.000 0.425 60 D N 3.212 123.674 120.400 0.103 0.000 2.350 60 D HA 0.455 5.096 4.640 0.001 0.000 0.249 60 D C -0.276 176.051 176.300 0.045 0.000 1.119 60 D CA 0.261 54.301 54.000 0.066 0.000 0.886 60 D CB 1.698 42.533 40.800 0.059 0.000 1.195 60 D HN 0.408 nan 8.370 nan 0.000 0.437 61 I N 2.207 122.785 120.570 0.013 0.000 2.328 61 I HA 0.120 4.291 4.170 0.001 0.000 0.287 61 I C 0.455 176.572 176.117 0.000 0.000 1.012 61 I CA -0.632 60.668 61.300 0.000 0.000 1.195 61 I CB 0.917 38.895 38.000 -0.035 0.000 1.350 61 I HN -0.019 nan 8.210 nan 0.000 0.464 62 Q N 5.497 125.315 119.800 0.031 0.000 2.259 62 Q HA 0.377 4.718 4.340 0.001 0.000 0.249 62 Q C -0.458 175.566 176.000 0.040 0.000 0.914 62 Q CA -0.276 55.548 55.803 0.036 0.000 0.904 62 Q CB 2.302 31.065 28.738 0.042 0.000 1.213 62 Q HN 0.579 nan 8.270 nan 0.000 0.428 66 K N 0.647 121.037 120.400 -0.016 0.000 2.720 66 K HA 0.454 4.775 4.320 0.001 0.000 0.281 66 K C -0.214 176.384 176.600 -0.003 0.000 1.019 66 K CA -0.564 55.719 56.287 -0.006 0.000 1.088 66 K CB 0.562 33.066 32.500 0.006 0.000 1.449 66 K HN 0.584 nan 8.250 nan 0.000 0.542 67 E N -0.094 120.107 120.200 0.002 0.000 4.172 67 E HA 0.188 4.538 4.350 0.001 0.000 0.197 67 E C -0.667 175.936 176.600 0.005 0.000 1.088 67 E CA -0.238 56.163 56.400 0.002 0.000 1.461 67 E CB 0.105 29.805 29.700 0.000 0.000 1.180 67 E HN 0.356 nan 8.360 nan 0.000 0.419 68 N N 1.026 119.732 118.700 0.010 0.000 2.765 68 N HA 0.195 4.936 4.740 0.001 0.000 0.230 68 N C -1.029 174.488 175.510 0.013 0.000 1.022 68 N CA 0.398 53.455 53.050 0.012 0.000 1.106 68 N CB -1.324 37.175 38.487 0.019 0.000 1.527 68 N HN 0.263 nan 8.380 nan 0.000 0.507 74 K N -0.474 119.850 120.400 -0.126 0.000 2.306 74 K HA 0.787 5.107 4.320 0.001 0.000 0.236 74 K C -1.667 174.849 176.600 -0.140 0.000 1.013 74 K CA -0.759 55.380 56.287 -0.246 0.000 0.857 74 K CB 3.209 35.350 32.500 -0.599 0.000 1.214 74 K HN 0.206 nan 8.250 nan 0.000 0.449 75 V N 2.847 122.702 119.914 -0.100 0.000 2.686 75 V HA 0.411 4.532 4.120 0.001 0.000 0.306 75 V C -1.373 174.737 176.094 0.027 0.000 1.065 75 V CA -0.816 61.477 62.300 -0.010 0.000 0.894 75 V CB 1.607 33.410 31.823 -0.032 0.000 1.004 75 V HN 0.539 nan 8.190 nan 0.000 0.424 76 L N 6.208 127.494 121.223 0.104 0.000 2.325 76 L HA 0.707 5.048 4.340 0.001 0.000 0.279 76 L C -0.842 176.123 176.870 0.160 0.000 1.054 76 L CA -0.787 54.133 54.840 0.134 0.000 0.804 76 L CB 1.845 44.000 42.059 0.161 0.000 1.200 76 L HN 0.362 nan 8.230 nan 0.000 0.436 77 V N 3.801 123.791 119.914 0.127 0.000 2.482 77 V HA 0.408 4.529 4.120 0.001 0.000 0.295 77 V C -0.370 175.805 176.094 0.136 0.000 1.026 77 V CA -0.566 61.808 62.300 0.123 0.000 0.856 77 V CB 2.175 34.031 31.823 0.054 0.000 1.001 77 V HN 0.434 nan 8.190 nan 0.000 0.424 78 V N 3.744 123.782 119.914 0.207 0.000 2.443 78 V HA 0.512 4.633 4.120 0.001 0.000 0.293 78 V C 0.431 176.629 176.094 0.172 0.000 1.021 78 V CA -0.650 61.756 62.300 0.177 0.000 0.848 78 V CB 1.511 33.431 31.823 0.160 0.000 0.998 78 V HN 0.899 nan 8.190 nan 0.000 0.424 79 E N 3.598 123.873 120.200 0.125 0.000 2.325 79 E HA -0.283 4.068 4.350 0.001 0.000 0.232 79 E C 1.370 178.014 176.600 0.074 0.000 1.276 79 E CA 1.375 57.835 56.400 0.100 0.000 0.717 79 E CB -1.222 28.546 29.700 0.114 0.000 1.192 79 E HN 1.630 nan 8.360 nan 0.000 0.380 80 G N -0.587 108.251 108.800 0.063 0.000 2.136 80 G HA2 -0.318 3.643 3.960 0.001 0.000 0.242 80 G HA3 -0.318 3.643 3.960 0.001 0.000 0.242 80 G C 0.037 174.928 174.900 -0.015 0.000 0.989 80 G CA 0.426 45.539 45.100 0.023 0.000 0.682 80 G HN 0.253 nan 8.290 nan 0.000 0.522 81 Q N 0.208 120.000 119.800 -0.013 0.000 2.241 81 Q HA 0.426 4.767 4.340 0.001 0.000 0.254 81 Q C 0.654 176.490 176.000 -0.274 0.000 0.917 81 Q CA -0.417 55.278 55.803 -0.181 0.000 0.919 81 Q CB 1.256 29.852 28.738 -0.238 0.000 1.237 81 Q HN 0.566 nan 8.270 nan 0.000 0.434 82 R N 1.870 122.153 120.500 -0.362 0.000 2.459 82 R HA 0.535 4.876 4.340 0.001 0.000 0.281 82 R C -0.694 175.290 176.300 -0.527 0.000 1.050 82 R CA -0.196 55.735 56.100 -0.282 0.000 1.055 82 R CB 0.652 30.835 30.300 -0.194 0.000 1.045 82 R HN 0.493 nan 8.270 nan 0.000 0.495 83 Y N -1.263 118.991 120.300 -0.077 0.000 2.562 83 Y HA 0.197 4.748 4.550 0.001 0.000 0.345 83 Y C 0.783 176.641 175.900 -0.070 0.000 1.045 83 Y CA -0.805 57.255 58.100 -0.067 0.000 1.028 83 Y CB 1.717 40.175 38.460 -0.004 0.000 1.297 83 Y HN 0.600 nan 8.280 nan 0.000 0.463 84 H N -0.033 119.158 119.070 0.201 0.000 2.329 84 H HA 0.040 4.596 4.556 0.001 0.000 0.306 84 H C -0.523 174.921 175.328 0.193 0.000 1.062 84 H CA 1.575 57.715 56.048 0.154 0.000 1.364 84 H CB 0.398 30.235 29.762 0.124 0.000 1.409 84 H HN 0.738 nan 8.280 nan 0.000 0.519 85 D N -1.583 119.011 120.400 0.324 0.000 2.566 85 D HA 0.122 4.763 4.640 0.001 0.000 0.254 85 D C 0.366 176.707 176.300 0.069 0.000 1.090 85 D CA -0.709 53.408 54.000 0.196 0.000 1.034 85 D CB 0.986 41.885 40.800 0.166 0.000 1.434 85 D HN -0.186 nan 8.370 nan 0.000 0.509 86 L N 0.565 121.764 121.223 -0.040 0.000 2.131 86 L HA -0.067 4.274 4.340 0.001 0.000 0.210 86 L C 1.259 178.020 176.870 -0.182 0.000 1.092 86 L CA 1.690 56.408 54.840 -0.203 0.000 0.759 86 L CB -1.186 40.621 42.059 -0.421 0.000 0.903 86 L HN 0.498 nan 8.230 nan 0.000 0.435 87 D N -0.709 119.675 120.400 -0.026 0.000 2.133 87 D HA -0.226 4.415 4.640 0.001 0.000 0.195 87 D C 2.173 178.491 176.300 0.029 0.000 0.997 87 D CA 1.170 55.208 54.000 0.064 0.000 0.840 87 D CB -0.025 40.861 40.800 0.144 0.000 0.947 87 D HN 0.490 nan 8.370 nan 0.000 0.452 88 Q N -0.121 119.712 119.800 0.056 0.000 2.167 88 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 88 Q C 2.483 178.436 176.000 -0.077 0.000 0.970 88 Q CA 0.574 56.437 55.803 0.101 0.000 0.855 88 Q CB 0.085 29.015 28.738 0.319 0.000 0.911 88 Q HN 0.370 nan 8.270 nan 0.000 0.438 89 I N 0.662 121.025 120.570 -0.346 0.000 2.142 89 I HA -0.262 3.908 4.170 0.001 0.000 0.240 89 I C 2.018 177.948 176.117 -0.311 0.000 1.078 89 I CA 0.779 61.742 61.300 -0.562 0.000 1.343 89 I CB -0.308 37.285 38.000 -0.679 0.000 1.046 89 I HN 0.193 nan 8.210 nan 0.000 0.405 90 I N 0.402 120.830 120.570 -0.237 0.000 2.208 90 I HA -0.231 3.940 4.170 0.001 0.000 0.245 90 I C 2.698 178.772 176.117 -0.071 0.000 1.097 90 I CA 1.409 62.618 61.300 -0.152 0.000 1.363 90 I CB -1.416 36.550 38.000 -0.058 0.000 1.051 90 I HN 0.062 nan 8.210 nan 0.000 0.413 91 V N 0.931 120.829 119.914 -0.027 0.000 2.282 91 V HA -0.289 3.831 4.120 0.001 0.000 0.249 91 V C 2.576 178.647 176.094 -0.040 0.000 1.057 91 V CA 1.926 64.229 62.300 0.005 0.000 1.032 91 V CB -0.554 31.290 31.823 0.036 0.000 0.645 91 V HN 0.459 nan 8.190 nan 0.000 0.447 92 E N -1.212 118.947 120.200 -0.068 0.000 2.072 92 E HA -0.181 4.170 4.350 0.001 0.000 0.190 92 E C 2.074 178.477 176.600 -0.328 0.000 0.982 92 E CA 1.255 57.571 56.400 -0.140 0.000 0.803 92 E CB -0.156 29.488 29.700 -0.094 0.000 0.755 92 E HN 0.710 nan 8.360 nan 0.000 0.453 93 Y N 0.534 120.504 120.300 -0.550 0.000 2.571 93 Y HA -0.051 4.500 4.550 0.002 0.000 0.294 93 Y C 1.973 177.565 175.900 -0.513 0.000 1.141 93 Y CA 0.547 58.149 58.100 -0.830 0.000 1.308 93 Y CB 0.011 37.496 38.460 -1.625 0.000 1.002 93 Y HN 0.024 nan 8.280 nan 0.000 0.551 94 L N -1.111 120.046 121.223 -0.110 0.000 2.253 94 L HA -0.119 4.222 4.340 0.001 0.000 0.205 94 L C 2.133 179.005 176.870 0.003 0.000 1.078 94 L CA 0.732 55.623 54.840 0.084 0.000 0.805 94 L CB -0.278 41.865 42.059 0.140 0.000 0.963 94 L HN 0.181 nan 8.230 nan 0.000 0.459 95 Q N -0.215 119.549 119.800 -0.060 0.000 2.124 95 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 95 Q C 1.748 177.679 176.000 -0.115 0.000 0.977 95 Q CA 1.524 57.285 55.803 -0.070 0.000 0.850 95 Q CB -0.232 28.461 28.738 -0.075 0.000 0.901 95 Q HN 0.404 nan 8.270 nan 0.000 0.429 96 N N 1.796 120.361 118.700 -0.224 0.000 2.007 96 N HA -0.247 4.494 4.740 0.001 0.000 0.197 96 N C 1.579 177.009 175.510 -0.133 0.000 1.050 96 N CA 2.002 54.888 53.050 -0.274 0.000 0.856 96 N CB -0.207 37.939 38.487 -0.569 0.000 1.050 96 N HN 0.158 nan 8.380 nan 0.000 0.423 97 K N -0.323 120.033 120.400 -0.073 0.000 2.127 97 K HA -0.166 4.155 4.320 0.001 0.000 0.208 97 K C 2.070 178.692 176.600 0.036 0.000 1.047 97 K CA 1.392 57.703 56.287 0.040 0.000 0.927 97 K CB -0.389 32.196 32.500 0.141 0.000 0.716 97 K HN 0.207 nan 8.250 nan 0.000 0.450 98 I N 1.634 122.215 120.570 0.018 0.000 2.163 98 I HA -0.236 3.935 4.170 0.001 0.000 0.243 98 I C 2.027 178.147 176.117 0.005 0.000 1.085 98 I CA 1.550 62.860 61.300 0.018 0.000 1.347 98 I CB -0.132 37.875 38.000 0.011 0.000 1.044 98 I HN 0.139 nan 8.210 nan 0.000 0.408 99 R N -0.368 120.123 120.500 -0.014 0.000 2.346 99 R HA 0.095 4.435 4.340 0.001 0.000 0.199 99 R C 0.515 176.813 176.300 -0.003 0.000 1.015 99 R CA -0.011 56.081 56.100 -0.014 0.000 1.058 99 R CB -0.312 29.970 30.300 -0.031 0.000 0.921 99 R HN 0.290 nan 8.270 nan 0.000 0.475 100 L N 0.000 121.228 121.223 0.008 0.000 2.949 100 L HA 0.000 4.341 4.340 0.001 0.000 0.249 100 L CA 0.000 54.850 54.840 0.017 0.000 0.813 100 L CB 0.000 42.078 42.059 0.031 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502