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 2gtc_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVTTTSGIQG KEIIEYIDIV NGEAIXGANI VRDLFASVRD VVGGRAGSYE DATA SEQUENCE SKLKEARDIA XDEXKELAKQ KGANAIVGVD VDYEVVRDGX LXVAVSGTAV DATA SEQUENCE RI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.112 176.117 -0.009 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 2 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 3 V N 1.851 121.762 119.914 -0.005 0.000 2.540 3 V HA 0.971 5.092 4.120 0.001 0.000 0.302 3 V C -0.553 175.541 176.094 0.000 0.000 1.035 3 V CA -0.180 62.119 62.300 -0.003 0.000 0.873 3 V CB 1.707 33.529 31.823 -0.002 0.000 0.992 3 V HN 0.832 nan 8.190 nan 0.000 0.428 4 T N 1.966 116.522 114.554 0.003 0.000 2.932 4 T HA 0.453 4.804 4.350 0.001 0.000 0.318 4 T C 0.990 175.696 174.700 0.009 0.000 1.265 4 T CA 0.403 62.507 62.100 0.006 0.000 1.036 4 T CB 1.983 70.855 68.868 0.006 0.000 1.209 4 T HN 1.242 nan 8.240 nan 0.000 0.484 5 T N 0.322 114.882 114.554 0.010 0.000 2.951 5 T HA 0.068 4.419 4.350 0.001 0.000 0.268 5 T C 1.355 176.065 174.700 0.017 0.000 1.073 5 T CA 1.322 63.429 62.100 0.012 0.000 1.134 5 T CB -0.936 67.940 68.868 0.012 0.000 0.884 5 T HN 0.917 nan 8.240 nan 0.000 0.479 6 T N 0.157 114.721 114.554 0.017 0.000 2.795 6 T HA 0.220 4.570 4.350 0.001 0.000 0.314 6 T C 1.152 175.870 174.700 0.030 0.000 1.069 6 T CA -0.076 62.036 62.100 0.020 0.000 1.071 6 T CB 0.864 69.742 68.868 0.017 0.000 0.988 6 T HN 0.130 nan 8.240 nan 0.000 0.543 7 S N 0.700 116.423 115.700 0.037 0.000 2.503 7 S HA 0.364 4.834 4.470 0.001 0.000 0.217 7 S C 0.945 175.587 174.600 0.070 0.000 0.999 7 S CA 0.014 58.250 58.200 0.060 0.000 0.914 7 S CB 0.022 63.255 63.200 0.056 0.000 0.782 7 S HN 1.145 nan 8.310 nan 0.000 0.520 8 G N 0.486 109.312 108.800 0.043 0.000 2.642 8 G HA2 0.686 4.647 3.960 0.001 0.000 0.293 8 G HA3 0.686 4.647 3.960 0.001 0.000 0.293 8 G C -1.425 173.482 174.900 0.012 0.000 1.341 8 G CA -0.777 44.342 45.100 0.031 0.000 0.916 8 G HN 0.205 nan 8.290 nan 0.000 0.474 9 I N 1.423 121.992 120.570 -0.001 0.000 2.354 9 I HA 0.190 4.361 4.170 0.001 0.000 0.286 9 I C 0.293 176.407 176.117 -0.004 0.000 1.007 9 I CA -0.436 60.861 61.300 -0.005 0.000 1.167 9 I CB 1.661 39.652 38.000 -0.015 0.000 1.320 9 I HN 0.344 nan 8.210 nan 0.000 0.458 10 Q N 5.058 124.858 119.800 0.001 0.000 2.247 10 Q HA 0.129 4.469 4.340 0.001 0.000 0.288 10 Q C 1.191 177.190 176.000 -0.001 0.000 1.079 10 Q CA 0.811 56.615 55.803 0.002 0.000 0.932 10 Q CB 0.499 29.239 28.738 0.003 0.000 1.133 10 Q HN 1.049 nan 8.270 nan 0.000 0.377 11 G N 2.834 111.633 108.800 -0.001 0.000 2.148 11 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 11 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 11 G C -0.124 174.772 174.900 -0.007 0.000 0.981 11 G CA 0.224 45.323 45.100 -0.003 0.000 0.670 11 G HN 0.476 nan 8.290 nan 0.000 0.528 12 K N -0.037 120.358 120.400 -0.009 0.000 2.371 12 K HA 0.557 4.878 4.320 0.001 0.000 0.251 12 K C -0.593 175.995 176.600 -0.021 0.000 0.934 12 K CA -0.692 55.585 56.287 -0.017 0.000 0.798 12 K CB 2.135 34.622 32.500 -0.022 0.000 1.204 12 K HN 0.183 nan 8.250 nan 0.000 0.427 13 E N 3.231 123.415 120.200 -0.026 0.000 2.151 13 E HA 0.255 4.606 4.350 0.001 0.000 0.275 13 E C -0.871 175.695 176.600 -0.057 0.000 0.936 13 E CA -0.611 55.773 56.400 -0.028 0.000 0.777 13 E CB 0.891 30.580 29.700 -0.018 0.000 1.108 13 E HN 0.434 nan 8.360 nan 0.000 0.401 14 I N 6.915 127.436 120.570 -0.082 0.000 2.379 14 I HA 0.064 4.235 4.170 0.001 0.000 0.290 14 I C 1.228 177.263 176.117 -0.138 0.000 1.063 14 I CA 0.167 61.359 61.300 -0.181 0.000 1.351 14 I CB 0.575 38.359 38.000 -0.361 0.000 1.410 14 I HN 0.641 nan 8.210 nan 0.000 0.505 15 I N 1.943 122.440 120.570 -0.122 0.000 3.941 15 I HA 0.380 4.551 4.170 0.001 0.000 0.321 15 I C 0.510 176.593 176.117 -0.057 0.000 1.284 15 I CA 0.249 61.512 61.300 -0.063 0.000 1.226 15 I CB 0.242 38.218 38.000 -0.039 0.000 1.045 15 I HN 0.536 nan 8.210 nan 0.000 0.420 16 E N 0.603 120.727 120.200 -0.127 0.000 2.347 16 E HA 0.323 4.673 4.350 0.001 0.000 0.285 16 E C -1.817 174.673 176.600 -0.184 0.000 0.925 16 E CA -0.695 55.662 56.400 -0.071 0.000 0.779 16 E CB 1.712 31.395 29.700 -0.028 0.000 1.233 16 E HN 0.160 nan 8.360 nan 0.000 0.414 17 Y N 4.733 125.032 120.300 -0.002 0.000 2.535 17 Y HA 0.238 4.788 4.550 0.001 0.000 0.349 17 Y C 1.077 176.976 175.900 -0.002 0.000 0.992 17 Y CA -0.147 57.951 58.100 -0.002 0.000 1.248 17 Y CB 0.362 38.821 38.460 -0.002 0.000 1.124 17 Y HN 0.539 nan 8.280 nan 0.000 0.520 18 I N 0.725 121.338 120.570 0.073 0.000 2.188 18 I HA -0.062 4.109 4.170 0.001 0.000 0.237 18 I C 0.236 176.388 176.117 0.057 0.000 1.073 18 I CA 1.232 62.561 61.300 0.048 0.000 1.359 18 I CB 0.259 38.266 38.000 0.012 0.000 1.083 18 I HN 0.438 nan 8.210 nan 0.000 0.412 19 D N -1.174 119.259 120.400 0.055 0.000 2.685 19 D HA 0.361 5.001 4.640 0.001 0.000 0.236 19 D C -0.961 175.366 176.300 0.045 0.000 1.233 19 D CA -0.546 53.481 54.000 0.046 0.000 0.760 19 D CB 1.663 42.479 40.800 0.027 0.000 1.410 19 D HN -0.079 nan 8.370 nan 0.000 0.439 20 I N 1.846 122.438 120.570 0.038 0.000 2.598 20 I HA 0.159 4.329 4.170 0.001 0.000 0.284 20 I C 0.540 176.667 176.117 0.017 0.000 1.140 20 I CA 0.029 61.346 61.300 0.028 0.000 1.420 20 I CB 0.324 38.336 38.000 0.020 0.000 1.387 20 I HN 0.147 nan 8.210 nan 0.000 0.553 21 V N 3.974 123.896 119.914 0.013 0.000 3.019 21 V HA 0.660 4.780 4.120 0.001 0.000 0.317 21 V C -0.415 175.679 176.094 0.000 0.000 1.094 21 V CA -0.853 61.451 62.300 0.006 0.000 1.000 21 V CB 2.061 33.887 31.823 0.005 0.000 1.060 21 V HN 0.702 nan 8.190 nan 0.000 0.443 22 N N 0.441 119.139 118.700 -0.003 0.000 2.277 22 N HA 0.734 5.474 4.740 0.001 0.000 0.286 22 N C -0.686 174.818 175.510 -0.009 0.000 1.140 22 N CA -0.151 52.895 53.050 -0.008 0.000 0.799 22 N CB 2.649 41.131 38.487 -0.008 0.000 1.596 22 N HN 1.234 nan 8.380 nan 0.000 0.473 23 G N 0.532 109.323 108.800 -0.015 0.000 2.682 23 G HA2 0.615 4.575 3.960 0.001 0.000 0.300 23 G HA3 0.615 4.575 3.960 0.001 0.000 0.300 23 G C -1.323 173.566 174.900 -0.019 0.000 1.391 23 G CA -0.334 44.758 45.100 -0.014 0.000 0.990 23 G HN 0.401 nan 8.290 nan 0.000 0.501 24 E N -0.547 119.647 120.200 -0.011 0.000 2.367 24 E HA 0.781 5.131 4.350 0.001 0.000 0.273 24 E C -0.415 176.187 176.600 0.003 0.000 0.903 24 E CA -0.655 55.740 56.400 -0.009 0.000 0.764 24 E CB 2.535 32.232 29.700 -0.004 0.000 1.252 24 E HN 0.870 nan 8.360 nan 0.000 0.446 25 A N 1.929 124.755 122.820 0.011 0.000 2.515 25 A HA 0.812 5.133 4.320 0.001 0.000 0.298 25 A C -1.064 176.544 177.584 0.040 0.000 1.059 25 A CA -0.529 51.524 52.037 0.026 0.000 0.698 25 A CB 0.833 19.852 19.000 0.031 0.000 1.289 25 A HN 0.550 nan 8.150 nan 0.000 0.404 29 A N 0.508 123.356 122.820 0.046 0.000 1.978 29 A HA -0.096 4.225 4.320 0.001 0.000 0.220 29 A C 2.180 179.793 177.584 0.050 0.000 1.170 29 A CA 2.476 54.543 52.037 0.049 0.000 0.636 29 A CB -0.544 18.477 19.000 0.035 0.000 0.810 29 A HN 0.611 nan 8.150 nan 0.000 0.448 30 N N 0.655 119.377 118.700 0.036 0.000 2.006 30 N HA -0.159 4.581 4.740 0.001 0.000 0.196 30 N C 1.633 177.158 175.510 0.025 0.000 1.057 30 N CA 2.013 55.079 53.050 0.027 0.000 0.853 30 N CB -0.427 38.070 38.487 0.016 0.000 1.051 30 N HN 0.611 nan 8.380 nan 0.000 0.423 31 I N -1.069 119.512 120.570 0.019 0.000 3.083 31 I HA -0.037 4.133 4.170 0.001 0.000 0.273 31 I C 1.376 177.488 176.117 -0.008 0.000 1.297 31 I CA 0.712 62.005 61.300 -0.012 0.000 1.452 31 I CB -1.173 36.815 38.000 -0.020 0.000 1.078 31 I HN -0.101 nan 8.210 nan 0.000 0.484 32 V N 1.484 121.458 119.914 0.100 0.000 2.326 32 V HA -0.062 4.059 4.120 0.001 0.000 0.238 32 V C 2.780 179.036 176.094 0.270 0.000 1.038 32 V CA 1.375 63.849 62.300 0.289 0.000 1.032 32 V CB -0.654 31.329 31.823 0.267 0.000 0.675 32 V HN 0.302 nan 8.190 nan 0.000 0.467 33 R N 1.277 121.862 120.500 0.142 0.000 2.113 33 R HA -0.190 4.150 4.340 0.001 0.000 0.231 33 R C 1.375 177.722 176.300 0.078 0.000 1.129 33 R CA 2.221 58.381 56.100 0.100 0.000 0.915 33 R CB -0.571 29.764 30.300 0.057 0.000 0.837 33 R HN 0.752 nan 8.270 nan 0.000 0.430 34 D N 0.222 120.646 120.400 0.040 0.000 3.038 34 D HA -0.024 4.617 4.640 0.001 0.000 0.243 34 D C 0.916 177.206 176.300 -0.017 0.000 1.245 34 D CA 0.089 54.099 54.000 0.016 0.000 0.871 34 D CB 0.615 41.421 40.800 0.010 0.000 1.089 34 D HN 0.222 nan 8.370 nan 0.000 0.464 35 L N -0.939 120.258 121.223 -0.044 0.000 3.712 35 L HA 0.180 4.520 4.340 0.001 0.000 0.357 35 L C 0.453 177.181 176.870 -0.236 0.000 1.071 35 L CA 0.031 54.782 54.840 -0.149 0.000 1.346 35 L CB 0.018 41.939 42.059 -0.230 0.000 1.923 35 L HN -0.038 nan 8.230 nan 0.000 0.621 36 F N 0.113 120.059 119.950 -0.006 0.000 2.749 36 F HA 0.236 4.764 4.527 0.001 0.000 0.300 36 F C 2.233 178.004 175.800 -0.049 0.000 1.103 36 F CA 0.700 58.660 58.000 -0.067 0.000 1.342 36 F CB 0.124 39.047 39.000 -0.129 0.000 1.098 36 F HN 0.079 nan 8.300 nan 0.000 0.586 37 A N 0.083 122.972 122.820 0.115 0.000 2.015 37 A HA -0.162 4.159 4.320 0.001 0.000 0.219 37 A C 2.232 179.848 177.584 0.053 0.000 1.163 37 A CA 1.776 53.854 52.037 0.069 0.000 0.646 37 A CB -0.870 18.157 19.000 0.046 0.000 0.806 37 A HN 0.345 nan 8.150 nan 0.000 0.448 38 S N -0.528 115.205 115.700 0.054 0.000 2.515 38 S HA 0.096 4.566 4.470 0.001 0.000 0.231 38 S C 0.566 175.204 174.600 0.063 0.000 0.987 38 S CA 0.253 58.483 58.200 0.050 0.000 0.936 38 S CB -0.788 62.439 63.200 0.045 0.000 0.766 38 S HN 0.150 nan 8.310 nan 0.000 0.528 39 V N 3.512 123.471 119.914 0.075 0.000 2.585 39 V HA 0.161 4.282 4.120 0.001 0.000 0.296 39 V C 1.097 177.216 176.094 0.042 0.000 1.035 39 V CA -0.127 62.215 62.300 0.070 0.000 1.084 39 V CB 0.345 32.197 31.823 0.047 0.000 0.953 39 V HN 0.377 nan 8.190 nan 0.000 0.483 40 R N 3.304 123.828 120.500 0.041 0.000 1.776 40 R HA 0.233 4.573 4.340 0.001 0.000 0.146 40 R C 1.308 177.619 176.300 0.019 0.000 2.057 40 R CA 0.154 56.270 56.100 0.026 0.000 1.641 40 R CB -0.884 29.431 30.300 0.025 0.000 1.256 40 R HN 0.738 nan 8.270 nan 0.000 0.478 41 D N 0.562 120.976 120.400 0.022 0.000 1.989 41 D HA 0.007 4.648 4.640 0.001 0.000 0.259 41 D C -0.343 175.967 176.300 0.017 0.000 0.992 41 D CA 0.846 54.856 54.000 0.016 0.000 0.912 41 D CB 0.271 41.081 40.800 0.017 0.000 1.083 41 D HN -0.047 nan 8.370 nan 0.000 0.441 42 V N 1.018 120.948 119.914 0.026 0.000 2.482 42 V HA 0.413 4.533 4.120 0.001 0.000 0.295 42 V C -0.827 175.302 176.094 0.058 0.000 1.026 42 V CA -0.798 61.521 62.300 0.032 0.000 0.856 42 V CB 1.796 33.633 31.823 0.023 0.000 1.001 42 V HN 0.170 nan 8.190 nan 0.000 0.424 43 V N 3.931 123.901 119.914 0.094 0.000 2.409 43 V HA 0.715 4.835 4.120 0.001 0.000 0.291 43 V C 0.850 177.081 176.094 0.227 0.000 1.020 43 V CA -0.407 61.986 62.300 0.154 0.000 0.848 43 V CB 1.653 33.605 31.823 0.214 0.000 0.990 43 V HN 0.877 nan 8.190 nan 0.000 0.430 44 G N 2.660 111.548 108.800 0.146 0.000 2.572 44 G HA2 0.453 4.413 3.960 0.001 0.000 0.261 44 G HA3 0.453 4.413 3.960 0.001 0.000 0.261 44 G C 1.026 175.942 174.900 0.027 0.000 1.197 44 G CA 0.200 45.374 45.100 0.124 0.000 0.870 44 G HN 0.937 nan 8.290 nan 0.000 0.548 45 G N 0.786 109.547 108.800 -0.064 0.000 2.434 45 G HA2 -0.165 3.795 3.960 0.001 0.000 0.214 45 G HA3 -0.165 3.795 3.960 0.001 0.000 0.214 45 G C 1.499 176.199 174.900 -0.334 0.000 1.202 45 G CA 0.779 45.633 45.100 -0.411 0.000 0.788 45 G HN 0.715 nan 8.290 nan 0.000 0.539 46 R N 0.700 121.106 120.500 -0.157 0.000 2.858 46 R HA 0.584 4.925 4.340 0.001 0.000 0.228 46 R C 0.851 177.097 176.300 -0.091 0.000 1.471 46 R CA 0.815 56.848 56.100 -0.113 0.000 1.342 46 R CB -0.461 29.801 30.300 -0.063 0.000 1.152 46 R HN 0.248 nan 8.270 nan 0.000 0.521 47 A N -1.263 121.489 122.820 -0.114 0.000 2.533 47 A HA 0.396 4.717 4.320 0.001 0.000 0.180 47 A C 0.863 178.401 177.584 -0.076 0.000 1.566 47 A CA 0.065 52.061 52.037 -0.068 0.000 1.153 47 A CB 0.050 19.034 19.000 -0.026 0.000 1.462 47 A HN 0.438 nan 8.150 nan 0.000 0.523 48 G N -0.715 107.987 108.800 -0.163 0.000 2.502 48 G HA2 0.444 4.405 3.960 0.001 0.000 0.305 48 G HA3 0.444 4.405 3.960 0.001 0.000 0.305 48 G C 0.552 175.311 174.900 -0.234 0.000 1.190 48 G CA 0.550 45.557 45.100 -0.154 0.000 0.933 48 G HN 0.091 nan 8.290 nan 0.000 0.503 49 S N -0.983 114.659 115.700 -0.097 0.000 2.562 49 S HA -0.019 4.451 4.470 0.001 0.000 0.221 49 S C 1.547 176.071 174.600 -0.128 0.000 0.975 49 S CA 0.599 58.741 58.200 -0.095 0.000 0.918 49 S CB -0.265 62.914 63.200 -0.035 0.000 0.772 49 S HN 0.690 nan 8.310 nan 0.000 0.531 50 Y N 0.410 120.638 120.300 -0.120 0.000 2.517 50 Y HA 0.398 4.948 4.550 0.001 0.000 0.281 50 Y C 1.533 177.374 175.900 -0.098 0.000 1.125 50 Y CA 0.161 58.129 58.100 -0.221 0.000 1.283 50 Y CB -0.200 38.059 38.460 -0.335 0.000 1.042 50 Y HN 0.031 nan 8.280 nan 0.000 0.547 51 E N 0.948 120.910 120.200 -0.398 0.000 2.438 51 E HA -0.034 4.317 4.350 0.001 0.000 0.192 51 E C 1.206 177.756 176.600 -0.084 0.000 1.110 51 E CA 0.181 56.466 56.400 -0.192 0.000 0.893 51 E CB 0.158 29.688 29.700 -0.285 0.000 0.990 51 E HN 0.537 nan 8.360 nan 0.000 0.490 52 S N 0.067 115.723 115.700 -0.074 0.000 2.370 52 S HA 0.029 4.499 4.470 0.001 0.000 0.214 52 S C 1.636 176.231 174.600 -0.009 0.000 1.033 52 S CA 0.317 58.491 58.200 -0.044 0.000 0.941 52 S CB 0.298 63.465 63.200 -0.055 0.000 0.886 52 S HN 0.082 nan 8.310 nan 0.000 0.521 53 K N 1.251 121.644 120.400 -0.012 0.000 2.228 53 K HA 0.123 4.443 4.320 0.001 0.000 0.202 53 K C 1.971 178.608 176.600 0.063 0.000 1.051 53 K CA 0.340 56.633 56.287 0.010 0.000 0.960 53 K CB -0.616 31.872 32.500 -0.020 0.000 0.743 53 K HN 0.330 nan 8.250 nan 0.000 0.458 54 L N 2.047 123.332 121.223 0.103 0.000 2.027 54 L HA -0.084 4.256 4.340 0.001 0.000 0.206 54 L C 2.346 179.313 176.870 0.161 0.000 1.074 54 L CA 1.862 56.816 54.840 0.190 0.000 0.745 54 L CB -0.428 41.810 42.059 0.298 0.000 0.898 54 L HN 0.021 nan 8.230 nan 0.000 0.433 55 K N -0.459 120.009 120.400 0.113 0.000 2.057 55 K HA -0.259 4.062 4.320 0.001 0.000 0.207 55 K C 2.144 178.783 176.600 0.065 0.000 1.049 55 K CA 1.766 58.105 56.287 0.085 0.000 0.931 55 K CB -0.238 32.291 32.500 0.048 0.000 0.714 55 K HN 0.535 nan 8.250 nan 0.000 0.440 56 E N 0.001 120.231 120.200 0.050 0.000 2.085 56 E HA -0.230 4.121 4.350 0.001 0.000 0.194 56 E C 1.780 178.407 176.600 0.046 0.000 0.994 56 E CA 1.199 57.621 56.400 0.037 0.000 0.801 56 E CB -0.149 29.567 29.700 0.026 0.000 0.743 56 E HN 0.444 nan 8.360 nan 0.000 0.453 57 A N 1.176 124.036 122.820 0.066 0.000 1.883 57 A HA -0.214 4.107 4.320 0.001 0.000 0.217 57 A C 2.199 179.820 177.584 0.062 0.000 1.186 57 A CA 1.705 53.785 52.037 0.072 0.000 0.624 57 A CB -0.558 18.506 19.000 0.106 0.000 0.822 57 A HN 0.197 nan 8.150 nan 0.000 0.444 58 R N -0.345 120.202 120.500 0.078 0.000 2.073 58 R HA -0.138 4.202 4.340 0.001 0.000 0.234 58 R C 1.655 177.972 176.300 0.028 0.000 1.134 58 R CA 1.749 57.881 56.100 0.053 0.000 0.952 58 R CB -0.285 30.067 30.300 0.085 0.000 0.850 58 R HN 0.533 nan 8.270 nan 0.000 0.433 59 D N 0.195 120.615 120.400 0.033 0.000 2.149 59 D HA -0.180 4.460 4.640 0.001 0.000 0.198 59 D C 1.897 178.206 176.300 0.015 0.000 0.990 59 D CA 1.330 55.343 54.000 0.021 0.000 0.839 59 D CB -0.089 40.724 40.800 0.021 0.000 0.948 59 D HN 0.329 nan 8.370 nan 0.000 0.460 60 I N 1.490 122.071 120.570 0.018 0.000 2.202 60 I HA -0.158 4.013 4.170 0.001 0.000 0.242 60 I C 1.622 177.743 176.117 0.008 0.000 1.091 60 I CA 0.320 61.628 61.300 0.013 0.000 1.368 60 I CB -0.284 37.727 38.000 0.018 0.000 1.058 60 I HN -0.115 nan 8.210 nan 0.000 0.410 67 E N 1.537 121.735 120.200 -0.003 0.000 2.072 67 E HA -0.144 4.207 4.350 0.001 0.000 0.191 67 E C 1.845 178.443 176.600 -0.002 0.000 0.985 67 E CA 1.115 57.514 56.400 -0.002 0.000 0.801 67 E CB 0.164 29.864 29.700 -0.001 0.000 0.750 67 E HN 0.095 nan 8.360 nan 0.000 0.452 68 L N 0.845 122.067 121.223 -0.002 0.000 2.083 68 L HA -0.119 4.221 4.340 0.001 0.000 0.209 68 L C 2.260 179.129 176.870 -0.001 0.000 1.083 68 L CA 2.049 56.889 54.840 -0.001 0.000 0.752 68 L CB -0.573 41.486 42.059 -0.000 0.000 0.899 68 L HN 0.133 nan 8.230 nan 0.000 0.433 69 A N -0.518 122.301 122.820 -0.002 0.000 1.877 69 A HA -0.280 4.040 4.320 0.001 0.000 0.216 69 A C 2.440 180.020 177.584 -0.006 0.000 1.186 69 A CA 2.007 54.041 52.037 -0.004 0.000 0.620 69 A CB -0.674 18.322 19.000 -0.006 0.000 0.822 69 A HN 0.506 nan 8.150 nan 0.000 0.443 70 K N -0.358 120.039 120.400 -0.006 0.000 2.044 70 K HA -0.249 4.072 4.320 0.001 0.000 0.210 70 K C 2.083 178.680 176.600 -0.005 0.000 1.049 70 K CA 1.843 58.126 56.287 -0.006 0.000 0.927 70 K CB -0.253 32.244 32.500 -0.005 0.000 0.713 70 K HN 0.582 nan 8.250 nan 0.000 0.443 71 Q N 0.434 120.232 119.800 -0.003 0.000 2.226 71 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 71 Q C 1.448 177.447 176.000 -0.002 0.000 0.975 71 Q CA 1.302 57.104 55.803 -0.002 0.000 0.866 71 Q CB -0.094 28.643 28.738 -0.001 0.000 0.915 71 Q HN 0.407 nan 8.270 nan 0.000 0.440 72 K N -0.290 120.109 120.400 -0.002 0.000 2.444 72 K HA 0.119 4.440 4.320 0.001 0.000 0.193 72 K C 0.798 177.396 176.600 -0.003 0.000 1.024 72 K CA 0.481 56.767 56.287 -0.001 0.000 1.077 72 K CB 0.413 32.914 32.500 0.002 0.000 0.833 72 K HN 0.372 nan 8.250 nan 0.000 0.517 73 G N 0.939 109.735 108.800 -0.006 0.000 2.141 73 G HA2 -0.263 3.697 3.960 0.001 0.000 0.231 73 G HA3 -0.263 3.697 3.960 0.001 0.000 0.231 73 G C 0.119 175.010 174.900 -0.015 0.000 0.984 73 G CA -0.006 45.088 45.100 -0.009 0.000 0.660 73 G HN 0.432 nan 8.290 nan 0.000 0.525 74 A N 0.194 123.004 122.820 -0.016 0.000 2.322 74 A HA 0.671 4.991 4.320 0.001 0.000 0.269 74 A C 1.012 178.582 177.584 -0.024 0.000 1.094 74 A CA 0.496 52.518 52.037 -0.025 0.000 0.807 74 A CB 0.411 19.398 19.000 -0.022 0.000 1.047 74 A HN 1.044 nan 8.150 nan 0.000 0.487 75 N N -0.323 118.358 118.700 -0.032 0.000 2.170 75 N HA 0.447 5.188 4.740 0.001 0.000 0.222 75 N C -0.398 175.094 175.510 -0.030 0.000 1.218 75 N CA 0.574 53.608 53.050 -0.028 0.000 0.889 75 N CB 0.641 39.112 38.487 -0.027 0.000 1.083 75 N HN 0.863 nan 8.380 nan 0.000 0.520 76 A N 0.099 122.897 122.820 -0.036 0.000 2.610 76 A HA 0.745 5.065 4.320 0.001 0.000 0.291 76 A C -1.772 175.794 177.584 -0.029 0.000 1.086 76 A CA -0.745 51.273 52.037 -0.032 0.000 0.677 76 A CB 0.997 19.973 19.000 -0.040 0.000 1.278 76 A HN 0.115 nan 8.150 nan 0.000 0.414 77 I N 1.239 121.798 120.570 -0.018 0.000 2.466 77 I HA 0.568 4.738 4.170 0.001 0.000 0.289 77 I C -0.335 175.781 176.117 -0.001 0.000 1.026 77 I CA -0.990 60.305 61.300 -0.008 0.000 1.078 77 I CB 1.998 39.996 38.000 -0.004 0.000 1.249 77 I HN 0.638 nan 8.210 nan 0.000 0.429 78 V N 1.499 121.420 119.914 0.010 0.000 3.046 78 V HA 0.904 5.024 4.120 0.001 0.000 0.316 78 V C 0.725 176.841 176.094 0.038 0.000 1.104 78 V CA -0.567 61.747 62.300 0.024 0.000 1.006 78 V CB 1.335 33.176 31.823 0.031 0.000 1.058 78 V HN 1.036 nan 8.190 nan 0.000 0.440 79 G N 1.030 109.852 108.800 0.036 0.000 2.371 79 G HA2 -0.121 3.840 3.960 0.001 0.000 0.299 79 G HA3 -0.121 3.840 3.960 0.001 0.000 0.299 79 G C -0.123 174.788 174.900 0.018 0.000 1.014 79 G CA 0.368 45.486 45.100 0.031 0.000 1.097 79 G HN 1.231 nan 8.290 nan 0.000 0.512 80 V N 0.108 120.028 119.914 0.011 0.000 2.649 80 V HA 0.516 4.637 4.120 0.001 0.000 0.292 80 V C 0.415 176.506 176.094 -0.005 0.000 1.055 80 V CA 0.124 62.425 62.300 0.001 0.000 1.023 80 V CB 1.843 33.665 31.823 -0.002 0.000 0.992 80 V HN 0.553 nan 8.190 nan 0.000 0.480 81 D N 2.371 122.761 120.400 -0.016 0.000 2.646 81 D HA 0.559 5.199 4.640 0.001 0.000 0.245 81 D C -1.187 175.080 176.300 -0.056 0.000 1.099 81 D CA -0.286 53.698 54.000 -0.026 0.000 0.849 81 D CB 2.099 42.886 40.800 -0.022 0.000 1.448 81 D HN 0.276 nan 8.370 nan 0.000 0.489 82 V N 3.382 123.252 119.914 -0.073 0.000 2.357 82 V HA 0.427 4.548 4.120 0.001 0.000 0.284 82 V C -0.366 175.596 176.094 -0.219 0.000 1.018 82 V CA -0.662 61.542 62.300 -0.160 0.000 0.841 82 V CB 1.342 33.080 31.823 -0.141 0.000 0.991 82 V HN 0.605 nan 8.190 nan 0.000 0.437 83 D N 2.999 123.219 120.400 -0.300 0.000 2.340 83 D HA 0.616 5.257 4.640 0.001 0.000 0.240 83 D C -1.499 174.532 176.300 -0.449 0.000 1.001 83 D CA -0.338 53.516 54.000 -0.242 0.000 0.888 83 D CB 1.829 42.565 40.800 -0.107 0.000 1.310 83 D HN 0.424 nan 8.370 nan 0.000 0.474 84 Y N 0.906 121.208 120.300 0.003 0.000 2.391 84 Y HA 0.453 5.003 4.550 0.001 0.000 0.341 84 Y C -0.285 175.610 175.900 -0.008 0.000 0.965 84 Y CA -0.893 57.207 58.100 -0.000 0.000 1.067 84 Y CB 2.077 40.532 38.460 -0.007 0.000 1.199 84 Y HN 0.148 nan 8.280 nan 0.000 0.450 85 E N 2.482 122.762 120.200 0.134 0.000 2.256 85 E HA 0.348 4.699 4.350 0.001 0.000 0.268 85 E C -1.217 175.419 176.600 0.059 0.000 0.877 85 E CA -0.842 55.602 56.400 0.073 0.000 0.757 85 E CB 2.893 32.616 29.700 0.039 0.000 1.183 85 E HN 0.339 nan 8.360 nan 0.000 0.418 86 V N 3.429 123.361 119.914 0.030 0.000 2.427 86 V HA 0.026 4.147 4.120 0.001 0.000 0.268 86 V C 1.249 177.352 176.094 0.014 0.000 1.046 86 V CA 0.038 62.346 62.300 0.012 0.000 0.970 86 V CB 1.022 32.836 31.823 -0.016 0.000 1.001 86 V HN 0.563 nan 8.190 nan 0.000 0.476 87 V N 5.588 125.514 119.914 0.020 0.000 2.825 87 V HA 0.172 4.293 4.120 0.001 0.000 0.246 87 V C 1.340 177.442 176.094 0.013 0.000 1.068 87 V CA 1.364 63.674 62.300 0.018 0.000 1.088 87 V CB -0.031 31.806 31.823 0.023 0.000 0.733 87 V HN 0.862 nan 8.190 nan 0.000 0.468 88 R N -0.684 119.823 120.500 0.012 0.000 3.167 88 R HA 0.259 4.599 4.340 0.001 0.000 0.112 88 R C -1.043 175.261 176.300 0.007 0.000 0.610 88 R CA -0.566 55.540 56.100 0.009 0.000 0.397 88 R CB -0.499 29.808 30.300 0.012 0.000 0.732 88 R HN 0.110 nan 8.270 nan 0.000 0.329 89 D N 1.524 121.929 120.400 0.009 0.000 2.508 89 D HA 0.390 5.031 4.640 0.001 0.000 0.224 89 D C 0.597 176.904 176.300 0.012 0.000 1.171 89 D CA 0.941 54.945 54.000 0.007 0.000 1.006 89 D CB -0.104 40.700 40.800 0.008 0.000 1.073 89 D HN 0.718 nan 8.370 nan 0.000 0.513 95 A N 6.539 129.279 122.820 -0.133 0.000 2.287 95 A HA 0.919 5.239 4.320 0.001 0.000 0.317 95 A C -0.349 177.165 177.584 -0.117 0.000 1.220 95 A CA -0.041 51.941 52.037 -0.092 0.000 0.835 95 A CB 1.588 20.552 19.000 -0.060 0.000 1.180 95 A HN 2.106 nan 8.150 nan 0.000 0.500 96 V N 1.154 121.019 119.914 -0.082 0.000 2.769 96 V HA 0.962 5.082 4.120 0.001 0.000 0.312 96 V C -0.001 176.068 176.094 -0.043 0.000 1.058 96 V CA -0.068 62.189 62.300 -0.071 0.000 0.952 96 V CB 1.231 33.018 31.823 -0.061 0.000 1.019 96 V HN 1.380 nan 8.190 nan 0.000 0.445 97 S N 1.405 117.085 115.700 -0.034 0.000 2.618 97 S HA 1.049 5.519 4.470 0.001 0.000 0.277 97 S C -0.229 174.366 174.600 -0.009 0.000 1.138 97 S CA -0.156 58.033 58.200 -0.018 0.000 0.844 97 S CB 1.656 64.847 63.200 -0.016 0.000 1.127 97 S HN 2.361 nan 8.310 nan 0.000 0.474 98 G N -0.155 108.646 108.800 0.002 0.000 2.356 98 G HA2 0.494 4.455 3.960 0.001 0.000 0.294 98 G HA3 0.494 4.455 3.960 0.001 0.000 0.294 98 G C -1.570 173.344 174.900 0.024 0.000 1.423 98 G CA -0.637 44.470 45.100 0.012 0.000 0.806 98 G HN 0.815 nan 8.290 nan 0.000 0.527 99 T N 1.234 115.812 114.554 0.041 0.000 2.743 99 T HA 0.612 4.963 4.350 0.001 0.000 0.292 99 T C 0.625 175.350 174.700 0.042 0.000 0.972 99 T CA 0.454 62.593 62.100 0.065 0.000 0.967 99 T CB 1.178 70.124 68.868 0.131 0.000 0.926 99 T HN 1.249 nan 8.240 nan 0.000 0.459 100 A N 3.857 126.695 122.820 0.029 0.000 2.491 100 A HA 0.509 4.830 4.320 0.001 0.000 0.261 100 A C 0.116 177.691 177.584 -0.014 0.000 1.101 100 A CA -0.187 51.853 52.037 0.005 0.000 0.772 100 A CB 0.009 19.013 19.000 0.006 0.000 1.043 100 A HN 0.686 nan 8.150 nan 0.000 0.501 101 V N 3.232 123.111 119.914 -0.057 0.000 2.962 101 V HA 0.569 4.690 4.120 0.001 0.000 0.313 101 V C -0.057 175.966 176.094 -0.119 0.000 1.099 101 V CA -0.833 61.384 62.300 -0.138 0.000 0.971 101 V CB 2.231 33.932 31.823 -0.205 0.000 1.028 101 V HN 1.000 nan 8.190 nan 0.000 0.430 102 R N 4.055 124.468 120.500 -0.144 0.000 2.229 102 R HA 0.668 5.008 4.340 0.001 0.000 0.332 102 R C -0.390 175.840 176.300 -0.118 0.000 0.989 102 R CA -0.264 55.774 56.100 -0.103 0.000 0.842 102 R CB 0.756 31.010 30.300 -0.075 0.000 1.119 102 R HN 0.739 nan 8.270 nan 0.000 0.456 103 I N 0.000 120.518 120.570 -0.086 0.000 2.984 103 I HA 0.000 4.171 4.170 0.001 0.000 0.288 103 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 103 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494