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 3bpd_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.203 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 L N 3.747 124.973 121.223 0.005 0.000 2.500 1 L HA 0.455 4.796 4.340 0.000 0.000 0.272 1 L C 0.472 177.346 176.870 0.006 0.000 1.149 1 L CA 0.369 55.212 54.840 0.006 0.000 0.897 1 L CB -0.268 41.794 42.059 0.006 0.000 1.178 1 L HN 0.914 nan 8.230 nan 0.000 0.473 2 K N 1.927 122.332 120.400 0.008 0.000 2.578 2 K HA 0.799 5.119 4.320 0.000 0.000 0.287 2 K C 0.010 176.616 176.600 0.009 0.000 1.010 2 K CA -0.443 55.848 56.287 0.007 0.000 0.889 2 K CB 1.405 33.908 32.500 0.006 0.000 1.514 2 K HN 0.520 nan 8.250 nan 0.000 0.424 3 G N 0.212 109.017 108.800 0.008 0.000 2.601 3 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 3 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 3 G C -0.973 173.934 174.900 0.012 0.000 1.294 3 G CA -0.168 44.938 45.100 0.010 0.000 0.912 3 G HN 0.469 nan 8.290 nan 0.000 0.574 4 L N 1.414 122.648 121.223 0.018 0.000 2.615 4 L HA 0.221 4.561 4.340 0.000 0.000 0.271 4 L C 2.035 178.921 176.870 0.026 0.000 1.183 4 L CA 0.802 55.656 54.840 0.024 0.000 0.933 4 L CB 0.700 42.783 42.059 0.042 0.000 1.199 4 L HN 0.618 nan 8.230 nan 0.000 0.487 5 R N 2.524 123.037 120.500 0.022 0.000 2.164 5 R HA 0.269 4.609 4.340 0.000 0.000 0.198 5 R C 0.517 176.833 176.300 0.025 0.000 1.028 5 R CA 0.328 56.441 56.100 0.021 0.000 1.083 5 R CB 0.152 30.460 30.300 0.014 0.000 1.026 5 R HN 0.508 nan 8.270 nan 0.000 0.514 6 R N 0.111 120.627 120.500 0.027 0.000 2.651 6 R HA 0.523 4.863 4.340 0.000 0.000 0.278 6 R C -1.581 174.742 176.300 0.039 0.000 1.010 6 R CA -0.454 55.665 56.100 0.031 0.000 0.896 6 R CB 1.425 31.738 30.300 0.023 0.000 1.211 6 R HN -0.063 nan 8.270 nan 0.000 0.456 7 L N 3.367 124.622 121.223 0.053 0.000 2.401 7 L HA 0.575 4.915 4.340 0.000 0.000 0.266 7 L C -1.028 175.880 176.870 0.064 0.000 0.991 7 L CA -1.172 53.708 54.840 0.068 0.000 0.818 7 L CB 2.556 44.683 42.059 0.113 0.000 1.321 7 L HN 0.329 nan 8.230 nan 0.000 0.413 8 V N 4.529 124.479 119.914 0.060 0.000 2.326 8 V HA 0.390 4.510 4.120 0.000 0.000 0.281 8 V C -0.155 175.982 176.094 0.072 0.000 1.015 8 V CA -0.309 62.025 62.300 0.056 0.000 0.823 8 V CB 1.523 33.368 31.823 0.037 0.000 1.009 8 V HN 0.478 nan 8.190 nan 0.000 0.436 9 L N 3.966 125.238 121.223 0.082 0.000 2.272 9 L HA 0.513 4.853 4.340 0.000 0.000 0.289 9 L C -0.115 176.800 176.870 0.076 0.000 1.032 9 L CA -0.515 54.382 54.840 0.094 0.000 0.810 9 L CB 1.645 43.769 42.059 0.108 0.000 1.205 9 L HN 0.533 nan 8.230 nan 0.000 0.422 10 D N 3.862 124.310 120.400 0.080 0.000 2.336 10 D HA 0.326 4.967 4.640 0.000 0.000 0.249 10 D C -0.810 175.514 176.300 0.039 0.000 1.213 10 D CA -0.051 53.989 54.000 0.066 0.000 0.870 10 D CB 1.216 42.073 40.800 0.094 0.000 1.076 10 D HN 0.064 nan 8.370 nan 0.000 0.483 11 V N 4.235 124.135 119.914 -0.022 0.000 2.680 11 V HA 0.443 4.563 4.120 0.000 0.000 0.309 11 V C -0.448 175.526 176.094 -0.200 0.000 1.052 11 V CA -1.040 61.206 62.300 -0.090 0.000 0.908 11 V CB 1.831 33.633 31.823 -0.035 0.000 1.001 11 V HN 0.510 nan 8.190 nan 0.000 0.431 12 L N 5.222 126.257 121.223 -0.314 0.000 2.341 12 L HA 0.792 5.132 4.340 0.000 0.000 0.278 12 L C -0.506 176.243 176.870 -0.201 0.000 1.005 12 L CA -0.134 54.512 54.840 -0.323 0.000 0.818 12 L CB 1.277 43.008 42.059 -0.546 0.000 1.259 12 L HN 0.845 nan 8.230 nan 0.000 0.418 13 K N 4.843 125.134 120.400 -0.182 0.000 2.551 13 K HA 0.705 5.025 4.320 0.000 0.000 0.269 13 K C -3.123 173.382 176.600 -0.158 0.000 0.949 13 K CA -1.740 54.456 56.287 -0.151 0.000 0.849 13 K CB 1.925 34.268 32.500 -0.261 0.000 1.411 13 K HN 0.257 nan 8.250 nan 0.000 0.432 14 P HA -0.002 nan 4.420 nan 0.000 0.272 14 P C 0.044 177.255 177.300 -0.148 0.000 1.240 14 P CA -0.145 62.840 63.100 -0.192 0.000 0.791 14 P CB 0.335 31.973 31.700 -0.104 0.000 0.978 15 H N -1.016 118.026 119.070 -0.047 0.000 2.460 15 H HA -0.040 4.516 4.556 0.000 0.000 0.297 15 H C 0.375 175.680 175.328 -0.038 0.000 1.103 15 H CA 1.422 57.438 56.048 -0.054 0.000 1.292 15 H CB -0.069 29.670 29.762 -0.037 0.000 1.376 15 H HN 0.492 nan 8.280 nan 0.000 0.531 16 E N 0.310 120.562 120.200 0.087 0.000 2.256 16 E HA 0.299 4.649 4.350 0.000 0.000 0.267 16 E C -2.210 174.456 176.600 0.110 0.000 0.892 16 E CA -2.132 54.320 56.400 0.086 0.000 0.775 16 E CB 2.144 31.888 29.700 0.074 0.000 1.207 16 E HN 0.030 nan 8.360 nan 0.000 0.420 17 P HA 0.090 nan 4.420 nan 0.000 0.272 17 P C -0.722 176.686 177.300 0.180 0.000 1.240 17 P CA -0.314 62.897 63.100 0.184 0.000 0.791 17 P CB 0.672 32.497 31.700 0.208 0.000 0.978 18 K N 0.194 120.669 120.400 0.124 0.000 2.319 18 K HA 0.055 4.375 4.320 0.000 0.000 0.265 18 K C 1.739 178.387 176.600 0.079 0.000 1.000 18 K CA 0.326 56.650 56.287 0.062 0.000 0.943 18 K CB 0.067 32.593 32.500 0.043 0.000 0.950 18 K HN 0.528 nan 8.250 nan 0.000 0.485 19 T N -0.903 113.624 114.554 -0.046 0.000 2.778 19 T HA -0.178 4.172 4.350 0.000 0.000 0.269 19 T C 1.866 176.621 174.700 0.092 0.000 1.050 19 T CA 1.157 63.221 62.100 -0.060 0.000 1.137 19 T CB -0.297 68.506 68.868 -0.108 0.000 0.860 19 T HN 0.524 nan 8.240 nan 0.000 0.468 20 I N 0.884 121.496 120.570 0.069 0.000 2.264 20 I HA -0.156 4.014 4.170 0.000 0.000 0.248 20 I C 2.633 178.812 176.117 0.103 0.000 1.111 20 I CA 1.067 62.410 61.300 0.072 0.000 1.382 20 I CB -0.386 37.640 38.000 0.044 0.000 1.060 20 I HN 0.184 nan 8.210 nan 0.000 0.418 21 V N 0.144 120.144 119.914 0.143 0.000 2.453 21 V HA -0.239 3.881 4.120 0.000 0.000 0.247 21 V C 2.204 178.380 176.094 0.137 0.000 1.048 21 V CA 1.627 63.999 62.300 0.121 0.000 1.049 21 V CB -0.637 31.257 31.823 0.118 0.000 0.672 21 V HN 0.200 nan 8.190 nan 0.000 0.457 22 F N 1.112 121.058 119.950 -0.006 0.000 2.075 22 F HA -0.163 4.364 4.527 0.000 0.000 0.297 22 F C 2.488 178.284 175.800 -0.006 0.000 1.113 22 F CA 1.587 59.582 58.000 -0.009 0.000 1.218 22 F CB -1.112 37.882 39.000 -0.010 0.000 0.984 22 F HN 0.090 nan 8.300 nan 0.000 0.472 23 A N -0.168 122.779 122.820 0.211 0.000 1.908 23 A HA -0.191 4.129 4.320 0.000 0.000 0.218 23 A C 2.271 179.893 177.584 0.064 0.000 1.181 23 A CA 1.701 53.806 52.037 0.114 0.000 0.627 23 A CB -1.221 17.831 19.000 0.086 0.000 0.818 23 A HN 0.407 nan 8.150 nan 0.000 0.445 24 L N -0.836 120.421 121.223 0.055 0.000 1.989 24 L HA -0.208 4.132 4.340 0.000 0.000 0.211 24 L C 2.544 179.414 176.870 -0.000 0.000 1.071 24 L CA 2.100 56.955 54.840 0.025 0.000 0.749 24 L CB -0.215 41.858 42.059 0.023 0.000 0.890 24 L HN 0.319 nan 8.230 nan 0.000 0.431 25 K N -0.764 119.621 120.400 -0.025 0.000 2.211 25 K HA -0.098 4.222 4.320 0.000 0.000 0.203 25 K C 1.971 178.539 176.600 -0.052 0.000 1.050 25 K CA 0.914 57.166 56.287 -0.057 0.000 0.945 25 K CB -0.008 32.424 32.500 -0.113 0.000 0.732 25 K HN 0.281 nan 8.250 nan 0.000 0.451 26 L N 0.407 121.609 121.223 -0.035 0.000 2.109 26 L HA -0.133 4.207 4.340 0.000 0.000 0.207 26 L C 2.359 179.226 176.870 -0.004 0.000 1.086 26 L CA 1.168 55.996 54.840 -0.020 0.000 0.760 26 L CB -0.374 41.692 42.059 0.012 0.000 0.910 26 L HN 0.232 nan 8.230 nan 0.000 0.437 27 S N -0.893 114.810 115.700 0.006 0.000 2.515 27 S HA -0.125 4.345 4.470 0.000 0.000 0.231 27 S C 1.384 175.985 174.600 0.001 0.000 0.987 27 S CA 0.685 58.890 58.200 0.009 0.000 0.936 27 S CB -0.232 62.977 63.200 0.015 0.000 0.766 27 S HN 0.491 nan 8.310 nan 0.000 0.528 28 E N 0.478 120.674 120.200 -0.007 0.000 2.463 28 E HA 0.287 4.637 4.350 0.000 0.000 0.193 28 E C -0.202 176.391 176.600 -0.013 0.000 1.041 28 E CA -0.282 56.112 56.400 -0.010 0.000 0.879 28 E CB 0.170 29.861 29.700 -0.015 0.000 0.997 28 E HN 0.542 nan 8.360 nan 0.000 0.478 29 L N 1.472 122.687 121.223 -0.013 0.000 2.439 29 L HA 0.029 4.369 4.340 0.000 0.000 0.269 29 L C 1.786 178.652 176.870 -0.006 0.000 1.179 29 L CA 0.086 54.917 54.840 -0.013 0.000 0.828 29 L CB 0.686 42.736 42.059 -0.015 0.000 1.106 29 L HN 0.126 nan 8.230 nan 0.000 0.467 30 E N 2.136 122.332 120.200 -0.006 0.000 2.160 30 E HA -0.298 4.052 4.350 0.000 0.000 0.237 30 E C 0.466 177.067 176.600 0.002 0.000 1.069 30 E CA 2.154 58.553 56.400 -0.002 0.000 0.950 30 E CB 0.093 29.792 29.700 -0.001 0.000 0.832 30 E HN 0.601 nan 8.360 nan 0.000 0.496 31 N N 0.045 118.749 118.700 0.006 0.000 2.546 31 N HA 0.125 4.865 4.740 0.000 0.000 0.286 31 N C -1.389 174.128 175.510 0.011 0.000 1.259 31 N CA 0.003 53.059 53.050 0.009 0.000 0.939 31 N CB 1.360 39.853 38.487 0.011 0.000 1.243 31 N HN -0.080 nan 8.380 nan 0.000 0.511 32 V N 0.897 120.816 119.914 0.010 0.000 2.370 32 V HA 0.158 4.278 4.120 0.000 0.000 0.279 32 V C 0.997 177.098 176.094 0.012 0.000 1.029 32 V CA -0.519 61.788 62.300 0.013 0.000 0.870 32 V CB 1.997 33.827 31.823 0.011 0.000 0.984 32 V HN 0.192 nan 8.190 nan 0.000 0.451 33 D N 3.512 123.921 120.400 0.014 0.000 2.183 33 D HA 0.175 4.815 4.640 0.000 0.000 0.205 33 D C 0.832 177.140 176.300 0.014 0.000 0.962 33 D CA 1.314 55.322 54.000 0.013 0.000 0.849 33 D CB 0.966 41.773 40.800 0.013 0.000 0.978 33 D HN 0.724 nan 8.370 nan 0.000 0.488 34 G N -0.555 108.255 108.800 0.018 0.000 2.489 34 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 34 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 34 G C -1.820 173.096 174.900 0.026 0.000 1.487 34 G CA -0.508 44.604 45.100 0.020 0.000 0.795 34 G HN -0.039 nan 8.290 nan 0.000 0.513 35 V N 1.050 120.982 119.914 0.031 0.000 2.841 35 V HA 0.673 4.793 4.120 0.000 0.000 0.310 35 V C -0.937 175.182 176.094 0.043 0.000 1.090 35 V CA -1.117 61.207 62.300 0.040 0.000 0.930 35 V CB 2.199 34.050 31.823 0.046 0.000 1.014 35 V HN 0.842 nan 8.190 nan 0.000 0.425 36 N N 3.819 122.549 118.700 0.048 0.000 2.410 36 N HA 0.527 5.268 4.740 0.000 0.000 0.287 36 N C -1.615 173.935 175.510 0.067 0.000 1.044 36 N CA -0.350 52.732 53.050 0.053 0.000 0.881 36 N CB 1.806 40.320 38.487 0.044 0.000 1.405 36 N HN 0.669 nan 8.380 nan 0.000 0.490 37 I N 2.847 123.458 120.570 0.068 0.000 2.362 37 I HA 0.179 4.349 4.170 0.000 0.000 0.289 37 I C -0.572 175.592 176.117 0.078 0.000 0.994 37 I CA -0.805 60.532 61.300 0.063 0.000 1.158 37 I CB 1.207 39.227 38.000 0.034 0.000 1.315 37 I HN 0.533 nan 8.210 nan 0.000 0.451 38 H N 6.592 125.657 119.070 -0.009 0.000 2.511 38 H HA 0.392 4.948 4.556 0.000 0.000 0.328 38 H C -1.017 174.296 175.328 -0.025 0.000 1.044 38 H CA -0.743 55.298 56.048 -0.013 0.000 1.212 38 H CB 1.438 31.197 29.762 -0.005 0.000 1.428 38 H HN 0.461 nan 8.280 nan 0.000 0.483 39 L N 4.821 125.734 121.223 -0.516 0.000 2.456 39 L HA 0.182 4.522 4.340 0.000 0.000 0.277 39 L C 0.467 177.044 176.870 -0.488 0.000 1.124 39 L CA 0.765 55.376 54.840 -0.382 0.000 0.880 39 L CB 0.263 42.162 42.059 -0.266 0.000 1.192 39 L HN 0.783 nan 8.230 nan 0.000 0.463 40 S N 3.415 118.980 115.700 -0.226 0.000 2.371 40 S HA 0.078 4.548 4.470 0.000 0.000 0.221 40 S C 0.352 174.915 174.600 -0.062 0.000 1.036 40 S CA 0.665 58.814 58.200 -0.086 0.000 0.965 40 S CB -0.037 63.175 63.200 0.021 0.000 0.845 40 S HN 0.762 nan 8.310 nan 0.000 0.475 41 E N -0.141 120.022 120.200 -0.060 0.000 2.481 41 E HA 0.301 4.651 4.350 0.000 0.000 0.301 41 E C -1.723 174.862 176.600 -0.024 0.000 0.948 41 E CA -0.311 56.069 56.400 -0.035 0.000 0.804 41 E CB 0.950 30.646 29.700 -0.008 0.000 1.265 41 E HN 0.123 nan 8.360 nan 0.000 0.406 42 I N 3.281 123.840 120.570 -0.019 0.000 2.499 42 I HA 0.340 4.511 4.170 0.000 0.000 0.296 42 I C 0.121 176.268 176.117 0.049 0.000 0.992 42 I CA -0.387 60.923 61.300 0.017 0.000 1.297 42 I CB 1.095 39.070 38.000 -0.041 0.000 1.410 42 I HN 0.524 nan 8.210 nan 0.000 0.507 43 D N 2.441 122.919 120.400 0.129 0.000 2.727 43 D HA 0.227 4.867 4.640 0.000 0.000 0.264 43 D C 0.496 176.899 176.300 0.172 0.000 1.101 43 D CA -0.488 53.572 54.000 0.099 0.000 1.122 43 D CB 0.979 41.809 40.800 0.051 0.000 1.390 43 D HN 0.429 nan 8.370 nan 0.000 0.606 44 Q N -0.195 119.668 119.800 0.105 0.000 2.096 44 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 44 Q C 0.999 177.109 176.000 0.184 0.000 0.982 44 Q CA 1.768 57.645 55.803 0.123 0.000 0.850 44 Q CB 0.097 28.867 28.738 0.054 0.000 0.901 44 Q HN 0.390 nan 8.270 nan 0.000 0.422 45 A N 0.002 122.819 122.820 -0.006 0.000 2.498 45 A HA 0.170 4.490 4.320 0.000 0.000 0.238 45 A C 0.438 177.624 177.584 -0.663 0.000 1.225 45 A CA 0.312 52.188 52.037 -0.268 0.000 0.978 45 A CB 0.753 19.673 19.000 -0.134 0.000 1.142 45 A HN 0.319 nan 8.150 nan 0.000 0.552 46 T N -1.450 112.847 114.554 -0.429 0.000 2.864 46 T HA 0.641 4.991 4.350 0.000 0.000 0.299 46 T C -1.193 173.467 174.700 -0.066 0.000 1.166 46 T CA -0.540 61.365 62.100 -0.325 0.000 1.007 46 T CB 1.746 70.513 68.868 -0.167 0.000 1.219 46 T HN 0.377 nan 8.240 nan 0.000 0.506 47 E N 1.045 121.214 120.200 -0.051 0.000 2.293 47 E HA 0.453 4.803 4.350 0.000 0.000 0.270 47 E C -1.317 175.233 176.600 -0.084 0.000 0.879 47 E CA -1.174 55.221 56.400 -0.008 0.000 0.756 47 E CB 1.511 31.233 29.700 0.037 0.000 1.208 47 E HN 0.468 nan 8.360 nan 0.000 0.428 48 N N 3.244 121.902 118.700 -0.070 0.000 2.426 48 N HA 0.332 5.072 4.740 0.000 0.000 0.257 48 N C -0.308 175.153 175.510 -0.082 0.000 1.002 48 N CA -0.297 52.704 53.050 -0.082 0.000 0.942 48 N CB 1.300 39.764 38.487 -0.038 0.000 1.112 48 N HN 0.547 nan 8.380 nan 0.000 0.499 49 I N -1.524 118.988 120.570 -0.097 0.000 2.797 49 I HA 0.631 4.801 4.170 0.000 0.000 0.307 49 I C -0.402 175.708 176.117 -0.013 0.000 1.033 49 I CA -1.016 60.237 61.300 -0.079 0.000 1.071 49 I CB 1.880 39.802 38.000 -0.131 0.000 1.255 49 I HN -0.110 nan 8.210 nan 0.000 0.445 50 K N 4.288 124.716 120.400 0.047 0.000 2.307 50 K HA 0.652 4.972 4.320 0.000 0.000 0.263 50 K C -1.194 175.452 176.600 0.077 0.000 0.973 50 K CA -0.402 55.932 56.287 0.080 0.000 0.846 50 K CB 1.351 33.930 32.500 0.131 0.000 1.100 50 K HN 0.617 nan 8.250 nan 0.000 0.438 51 I N 2.735 123.345 120.570 0.066 0.000 2.378 51 I HA 0.325 4.496 4.170 0.000 0.000 0.291 51 I C -0.366 175.791 176.117 0.068 0.000 0.992 51 I CA -0.661 60.682 61.300 0.071 0.000 1.154 51 I CB 2.142 40.190 38.000 0.081 0.000 1.315 51 I HN 0.399 nan 8.210 nan 0.000 0.448 52 T N 7.137 121.728 114.554 0.061 0.000 2.772 52 T HA 0.585 4.935 4.350 0.000 0.000 0.288 52 T C -0.144 174.585 174.700 0.049 0.000 0.994 52 T CA -0.314 61.816 62.100 0.050 0.000 0.951 52 T CB 0.731 69.621 68.868 0.036 0.000 0.933 52 T HN 0.274 nan 8.240 nan 0.000 0.447 53 I N 4.025 124.625 120.570 0.051 0.000 2.362 53 I HA 0.469 4.639 4.170 0.000 0.000 0.289 53 I C -0.756 175.384 176.117 0.039 0.000 0.994 53 I CA -1.039 60.288 61.300 0.046 0.000 1.158 53 I CB 1.584 39.615 38.000 0.053 0.000 1.315 53 I HN 0.324 nan 8.210 nan 0.000 0.451 54 L N 6.323 127.565 121.223 0.031 0.000 2.322 54 L HA 0.975 5.315 4.340 0.000 0.000 0.281 54 L C -0.006 176.878 176.870 0.023 0.000 1.014 54 L CA 0.388 55.243 54.840 0.026 0.000 0.815 54 L CB 1.522 43.593 42.059 0.021 0.000 1.247 54 L HN 0.784 nan 8.230 nan 0.000 0.421 55 G N 3.412 112.225 108.800 0.022 0.000 2.348 55 G HA2 0.151 4.111 3.960 0.000 0.000 0.296 55 G HA3 0.151 4.111 3.960 0.000 0.000 0.296 55 G C -2.010 172.901 174.900 0.019 0.000 1.258 55 G CA -0.788 44.324 45.100 0.020 0.000 0.868 55 G HN 0.749 nan 8.290 nan 0.000 0.488 56 N N -0.233 118.477 118.700 0.017 0.000 2.284 56 N HA 0.369 5.109 4.740 0.000 0.000 0.300 56 N C 0.039 175.560 175.510 0.018 0.000 1.047 56 N CA -0.413 52.646 53.050 0.016 0.000 0.821 56 N CB 1.285 39.779 38.487 0.012 0.000 1.337 56 N HN 0.642 nan 8.380 nan 0.000 0.482 57 N N 2.449 121.160 118.700 0.019 0.000 2.686 57 N HA -0.188 4.552 4.740 0.000 0.000 0.261 57 N C -1.109 174.418 175.510 0.028 0.000 1.001 57 N CA 0.450 53.513 53.050 0.021 0.000 0.764 57 N CB -0.919 37.578 38.487 0.016 0.000 0.898 57 N HN 0.483 nan 8.380 nan 0.000 0.544 58 L N -0.185 121.059 121.223 0.036 0.000 2.461 58 L HA 0.138 4.478 4.340 0.000 0.000 0.272 58 L C 0.839 177.746 176.870 0.062 0.000 1.197 58 L CA -0.043 54.825 54.840 0.046 0.000 0.836 58 L CB 0.336 42.429 42.059 0.057 0.000 1.105 58 L HN 0.302 nan 8.230 nan 0.000 0.477 59 D N 0.857 121.292 120.400 0.057 0.000 2.412 59 D HA 0.053 4.693 4.640 0.000 0.000 0.224 59 D C 0.410 176.765 176.300 0.091 0.000 1.093 59 D CA -0.328 53.713 54.000 0.068 0.000 0.850 59 D CB 0.783 41.603 40.800 0.033 0.000 1.046 59 D HN 0.378 nan 8.370 nan 0.000 0.507 60 Y N 4.131 124.435 120.300 0.007 0.000 2.089 60 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 60 Y C 1.745 177.650 175.900 0.008 0.000 1.139 60 Y CA 1.684 59.790 58.100 0.010 0.000 1.123 60 Y CB 0.217 38.684 38.460 0.012 0.000 0.980 60 Y HN 0.399 nan 8.280 nan 0.000 0.493 61 E N 0.385 120.621 120.200 0.060 0.000 2.147 61 E HA -0.334 4.016 4.350 0.000 0.000 0.199 61 E C 2.155 178.695 176.600 -0.101 0.000 1.005 61 E CA 1.797 58.177 56.400 -0.034 0.000 0.810 61 E CB -0.518 29.204 29.700 0.036 0.000 0.736 61 E HN 0.707 nan 8.360 nan 0.000 0.460 62 Q N 0.011 119.771 119.800 -0.067 0.000 2.020 62 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 62 Q C 2.429 178.361 176.000 -0.113 0.000 0.974 62 Q CA 0.974 56.734 55.803 -0.070 0.000 0.829 62 Q CB -0.076 28.640 28.738 -0.037 0.000 0.894 62 Q HN 0.253 nan 8.270 nan 0.000 0.433 63 I N 0.952 121.442 120.570 -0.133 0.000 2.118 63 I HA -0.341 3.829 4.170 0.000 0.000 0.241 63 I C 2.617 178.601 176.117 -0.221 0.000 1.070 63 I CA 1.579 62.788 61.300 -0.151 0.000 1.327 63 I CB -0.385 37.542 38.000 -0.122 0.000 1.034 63 I HN 0.257 nan 8.210 nan 0.000 0.405 64 K N 1.073 121.242 120.400 -0.386 0.000 2.103 64 K HA -0.168 4.152 4.320 0.000 0.000 0.207 64 K C 2.085 178.574 176.600 -0.185 0.000 1.048 64 K CA 1.593 57.668 56.287 -0.354 0.000 0.930 64 K CB -0.352 31.840 32.500 -0.515 0.000 0.716 64 K HN 0.405 nan 8.250 nan 0.000 0.444 65 G N 0.700 109.406 108.800 -0.157 0.000 2.453 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 65 G C 1.493 176.327 174.900 -0.110 0.000 1.201 65 G CA 0.988 46.025 45.100 -0.106 0.000 0.784 65 G HN 0.195 nan 8.290 nan 0.000 0.545 66 V N 1.284 121.123 119.914 -0.125 0.000 2.282 66 V HA -0.220 3.900 4.120 0.000 0.000 0.249 66 V C 2.829 178.797 176.094 -0.209 0.000 1.057 66 V CA 1.806 64.012 62.300 -0.157 0.000 1.032 66 V CB -0.423 31.309 31.823 -0.152 0.000 0.645 66 V HN 0.411 nan 8.190 nan 0.000 0.447 67 I N -0.501 119.973 120.570 -0.161 0.000 2.226 67 I HA -0.199 3.971 4.170 0.000 0.000 0.245 67 I C 2.653 178.736 176.117 -0.056 0.000 1.100 67 I CA 1.374 62.612 61.300 -0.103 0.000 1.374 67 I CB -0.439 37.574 38.000 0.021 0.000 1.057 67 I HN 0.381 nan 8.210 nan 0.000 0.413 68 E N 0.848 121.013 120.200 -0.058 0.000 2.031 68 E HA -0.135 4.215 4.350 0.000 0.000 0.193 68 E C 0.626 177.200 176.600 -0.043 0.000 0.994 68 E CA 0.816 57.198 56.400 -0.031 0.000 0.800 68 E CB -0.455 29.223 29.700 -0.037 0.000 0.752 68 E HN 0.478 nan 8.360 nan 0.000 0.447 72 G N -0.318 108.598 108.800 0.193 0.000 2.528 72 G HA2 0.594 4.554 3.960 0.000 0.000 0.289 72 G HA3 0.594 4.554 3.960 0.000 0.000 0.289 72 G C -0.888 174.060 174.900 0.080 0.000 1.192 72 G CA -0.448 44.760 45.100 0.178 0.000 0.921 72 G HN 0.669 nan 8.290 nan 0.000 0.512 73 V N 0.638 120.566 119.914 0.023 0.000 2.808 73 V HA 0.310 4.430 4.120 0.000 0.000 0.308 73 V C -0.307 175.794 176.094 0.013 0.000 1.099 73 V CA -0.584 61.731 62.300 0.024 0.000 0.920 73 V CB 2.065 33.908 31.823 0.034 0.000 1.014 73 V HN 0.652 nan 8.190 nan 0.000 0.425 74 I N 3.751 124.366 120.570 0.074 0.000 2.322 74 I HA 0.271 4.441 4.170 0.000 0.000 0.292 74 I C 1.205 177.441 176.117 0.199 0.000 1.060 74 I CA -0.034 61.331 61.300 0.109 0.000 1.309 74 I CB 0.409 38.486 38.000 0.128 0.000 1.415 74 I HN 0.767 nan 8.210 nan 0.000 0.492 75 H N 3.598 122.700 119.070 0.052 0.000 2.482 75 H HA 0.031 4.587 4.556 0.000 0.000 0.286 75 H C 0.615 175.971 175.328 0.047 0.000 1.017 75 H CA 0.333 56.407 56.048 0.042 0.000 1.322 75 H CB 0.591 30.371 29.762 0.029 0.000 1.426 75 H HN 0.696 nan 8.280 nan 0.000 0.546 76 S N -0.699 115.110 115.700 0.182 0.000 2.611 76 S HA 0.233 4.703 4.470 0.000 0.000 0.270 76 S C -1.324 173.341 174.600 0.108 0.000 1.131 76 S CA -1.071 57.199 58.200 0.117 0.000 0.826 76 S CB 1.769 65.021 63.200 0.087 0.000 1.095 76 S HN -0.108 nan 8.310 nan 0.000 0.461 77 V N 3.016 122.976 119.914 0.077 0.000 2.257 77 V HA 0.340 4.460 4.120 0.000 0.000 0.269 77 V C 0.113 176.230 176.094 0.039 0.000 1.040 77 V CA -0.463 61.877 62.300 0.065 0.000 0.813 77 V CB 0.680 32.518 31.823 0.024 0.000 1.065 77 V HN 0.959 nan 8.190 nan 0.000 0.457 78 D N 2.721 123.149 120.400 0.046 0.000 2.219 78 D HA -0.039 4.601 4.640 0.000 0.000 0.205 78 D C 0.796 177.108 176.300 0.020 0.000 0.970 78 D CA 1.095 55.114 54.000 0.032 0.000 0.851 78 D CB 0.902 41.724 40.800 0.036 0.000 0.943 78 D HN 0.685 nan 8.370 nan 0.000 0.488 79 E N -0.338 119.875 120.200 0.022 0.000 2.375 79 E HA 0.383 4.733 4.350 0.000 0.000 0.280 79 E C -2.026 174.582 176.600 0.012 0.000 0.972 79 E CA -0.583 55.825 56.400 0.013 0.000 0.782 79 E CB 2.765 32.472 29.700 0.012 0.000 1.229 79 E HN -0.169 nan 8.360 nan 0.000 0.439 80 V N 3.586 123.501 119.914 0.002 0.000 2.808 80 V HA 0.623 4.743 4.120 0.000 0.000 0.308 80 V C -1.842 174.252 176.094 -0.001 0.000 1.099 80 V CA -0.365 61.935 62.300 -0.001 0.000 0.920 80 V CB 1.893 33.703 31.823 -0.022 0.000 1.014 80 V HN 0.470 nan 8.190 nan 0.000 0.425 81 V N 5.895 125.812 119.914 0.005 0.000 2.487 81 V HA 0.985 5.105 4.120 0.000 0.000 0.298 81 V C 0.222 176.318 176.094 0.005 0.000 1.028 81 V CA 0.160 62.463 62.300 0.004 0.000 0.860 81 V CB 1.361 33.189 31.823 0.007 0.000 0.991 81 V HN 1.350 nan 8.190 nan 0.000 0.427 82 A N 3.073 125.894 122.820 0.001 0.000 2.498 82 A HA 1.066 5.386 4.320 0.000 0.000 0.298 82 A C 0.049 177.634 177.584 0.002 0.000 1.075 82 A CA -0.024 52.014 52.037 0.002 0.000 0.714 82 A CB 1.972 20.970 19.000 -0.003 0.000 1.299 82 A HN 2.165 nan 8.150 nan 0.000 0.407 83 G N 0.394 109.196 108.800 0.003 0.000 2.343 83 G HA2 0.016 3.976 3.960 0.000 0.000 0.562 83 G HA3 0.016 3.976 3.960 0.000 0.000 0.562 83 G C 0.190 175.092 174.900 0.004 0.000 1.269 83 G CA -0.019 45.083 45.100 0.003 0.000 1.011 83 G HN 0.775 nan 8.290 nan 0.000 0.498 84 K N -0.725 119.677 120.400 0.003 0.000 2.155 84 K HA 0.218 4.538 4.320 0.000 0.000 0.203 84 K C 1.037 177.639 176.600 0.004 0.000 1.052 84 K CA 1.046 57.335 56.287 0.004 0.000 0.948 84 K CB 0.291 32.792 32.500 0.003 0.000 0.728 84 K HN 0.416 nan 8.250 nan 0.000 0.448 85 I N 1.391 121.963 120.570 0.003 0.000 2.569 85 I HA 0.238 4.408 4.170 0.000 0.000 0.296 85 I C -0.315 175.804 176.117 0.003 0.000 1.028 85 I CA -1.052 60.250 61.300 0.003 0.000 1.082 85 I CB 2.345 40.346 38.000 0.002 0.000 1.264 85 I HN -0.092 nan 8.210 nan 0.000 0.429 86 I N 5.839 126.412 120.570 0.004 0.000 2.436 86 I HA 0.114 4.284 4.170 0.000 0.000 0.289 86 I C -0.359 175.760 176.117 0.003 0.000 1.083 86 I CA -0.155 61.147 61.300 0.004 0.000 1.372 86 I CB 0.591 38.595 38.000 0.006 0.000 1.408 86 I HN 0.156 nan 8.210 nan 0.000 0.516 87 V N 7.017 126.932 119.914 0.002 0.000 2.398 87 V HA 0.280 4.400 4.120 0.000 0.000 0.286 87 V C 0.284 176.379 176.094 0.001 0.000 1.026 87 V CA -0.780 61.521 62.300 0.001 0.000 0.868 87 V CB 1.549 33.372 31.823 0.000 0.000 0.982 87 V HN 0.590 nan 8.190 nan 0.000 0.443 88 E N 1.769 121.969 120.200 -0.000 0.000 2.283 88 E HA 0.347 4.697 4.350 0.000 0.000 0.267 88 E C -0.046 176.554 176.600 -0.001 0.000 1.045 88 E CA -0.287 56.112 56.400 -0.001 0.000 0.884 88 E CB 1.727 31.426 29.700 -0.001 0.000 1.106 88 E HN 0.555 nan 8.360 nan 0.000 0.408 89 S N 0.498 116.197 115.700 -0.002 0.000 2.564 89 S HA 0.211 4.681 4.470 0.000 0.000 0.278 89 S C 0.201 174.800 174.600 -0.003 0.000 1.333 89 S CA -0.597 57.602 58.200 -0.002 0.000 1.048 89 S CB 0.470 63.668 63.200 -0.002 0.000 0.900 89 S HN 0.264 nan 8.310 nan 0.000 0.505 90 V N 0.000 119.913 119.914 -0.002 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 90 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556