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_H 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 0.004 0.000 1.055 0 S CA 0.000 58.202 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 3.983 125.208 121.223 0.004 0.000 2.265 1 L HA 0.736 5.076 4.340 0.000 0.000 0.288 1 L C 0.185 177.058 176.870 0.005 0.000 1.058 1 L CA 0.059 54.903 54.840 0.005 0.000 0.809 1 L CB 0.950 43.012 42.059 0.005 0.000 1.179 1 L HN 0.959 nan 8.230 nan 0.000 0.429 2 K N 2.146 122.550 120.400 0.007 0.000 2.680 2 K HA 0.784 5.104 4.320 0.000 0.000 0.295 2 K C -0.187 176.418 176.600 0.008 0.000 1.052 2 K CA -0.426 55.865 56.287 0.006 0.000 0.863 2 K CB 1.013 33.516 32.500 0.005 0.000 1.549 2 K HN 0.598 nan 8.250 nan 0.000 0.391 3 G N 0.204 109.008 108.800 0.007 0.000 2.698 3 G HA2 -0.196 3.764 3.960 0.000 0.000 0.233 3 G HA3 -0.196 3.764 3.960 0.000 0.000 0.233 3 G C -0.628 174.278 174.900 0.011 0.000 1.352 3 G CA -0.308 44.797 45.100 0.009 0.000 0.879 3 G HN 0.615 nan 8.290 nan 0.000 0.567 4 L N 0.956 122.188 121.223 0.016 0.000 2.660 4 L HA 0.081 4.421 4.340 0.000 0.000 0.272 4 L C 1.933 178.817 176.870 0.024 0.000 1.194 4 L CA -0.019 54.834 54.840 0.021 0.000 0.945 4 L CB 0.191 42.272 42.059 0.037 0.000 1.212 4 L HN 0.546 nan 8.230 nan 0.000 0.490 5 R N 2.571 123.082 120.500 0.020 0.000 2.195 5 R HA 0.267 4.607 4.340 0.000 0.000 0.197 5 R C 0.506 176.820 176.300 0.023 0.000 0.990 5 R CA 0.412 56.523 56.100 0.019 0.000 1.048 5 R CB 0.270 30.578 30.300 0.013 0.000 0.997 5 R HN 0.561 nan 8.270 nan 0.000 0.502 6 R N -0.081 120.434 120.500 0.026 0.000 2.643 6 R HA 0.521 4.861 4.340 0.000 0.000 0.269 6 R C -1.625 174.698 176.300 0.038 0.000 1.037 6 R CA -0.485 55.633 56.100 0.030 0.000 0.894 6 R CB 1.489 31.802 30.300 0.022 0.000 1.238 6 R HN -0.075 nan 8.270 nan 0.000 0.459 7 L N 2.884 124.137 121.223 0.049 0.000 2.422 7 L HA 0.574 4.914 4.340 0.000 0.000 0.264 7 L C -1.073 175.834 176.870 0.061 0.000 0.984 7 L CA -1.143 53.736 54.840 0.064 0.000 0.819 7 L CB 2.573 44.695 42.059 0.104 0.000 1.330 7 L HN 0.290 nan 8.230 nan 0.000 0.410 8 V N 4.301 124.250 119.914 0.059 0.000 2.326 8 V HA 0.446 4.566 4.120 0.000 0.000 0.281 8 V C -0.231 175.904 176.094 0.070 0.000 1.015 8 V CA -0.299 62.034 62.300 0.054 0.000 0.823 8 V CB 1.583 33.427 31.823 0.036 0.000 1.009 8 V HN 0.463 nan 8.190 nan 0.000 0.436 9 L N 3.604 124.873 121.223 0.077 0.000 2.317 9 L HA 0.619 4.959 4.340 0.000 0.000 0.281 9 L C -0.340 176.573 176.870 0.071 0.000 1.024 9 L CA -0.640 54.252 54.840 0.087 0.000 0.810 9 L CB 1.858 43.972 42.059 0.092 0.000 1.240 9 L HN 0.462 nan 8.230 nan 0.000 0.427 10 D N 2.810 123.258 120.400 0.080 0.000 2.396 10 D HA 0.369 5.009 4.640 0.000 0.000 0.225 10 D C -0.931 175.395 176.300 0.043 0.000 1.121 10 D CA -0.128 53.917 54.000 0.077 0.000 0.853 10 D CB 1.258 42.124 40.800 0.110 0.000 1.043 10 D HN 0.093 nan 8.370 nan 0.000 0.500 11 V N 4.364 124.271 119.914 -0.012 0.000 2.513 11 V HA 0.419 4.539 4.120 0.000 0.000 0.299 11 V C -0.289 175.706 176.094 -0.165 0.000 1.035 11 V CA -1.028 61.213 62.300 -0.099 0.000 0.889 11 V CB 1.687 33.479 31.823 -0.052 0.000 0.988 11 V HN 0.497 nan 8.190 nan 0.000 0.440 12 L N 6.103 127.141 121.223 -0.307 0.000 2.305 12 L HA 0.763 5.103 4.340 0.000 0.000 0.284 12 L C -0.450 176.295 176.870 -0.208 0.000 1.013 12 L CA -0.056 54.629 54.840 -0.259 0.000 0.819 12 L CB 1.061 42.894 42.059 -0.377 0.000 1.227 12 L HN 0.823 nan 8.230 nan 0.000 0.417 13 K N 4.099 124.385 120.400 -0.190 0.000 2.527 13 K HA 0.734 5.054 4.320 0.000 0.000 0.260 13 K C -3.059 173.429 176.600 -0.187 0.000 0.937 13 K CA -1.892 54.290 56.287 -0.176 0.000 0.826 13 K CB 1.505 33.822 32.500 -0.305 0.000 1.359 13 K HN 0.211 nan 8.250 nan 0.000 0.434 14 P HA -0.016 nan 4.420 nan 0.000 0.270 14 P C 0.208 177.410 177.300 -0.163 0.000 1.227 14 P CA -0.253 62.742 63.100 -0.175 0.000 0.788 14 P CB 0.285 31.946 31.700 -0.065 0.000 0.926 15 H N -0.419 118.631 119.070 -0.033 0.000 2.319 15 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 15 H C 0.475 175.790 175.328 -0.021 0.000 1.092 15 H CA 1.432 57.456 56.048 -0.039 0.000 1.302 15 H CB -0.068 29.679 29.762 -0.025 0.000 1.373 15 H HN 0.434 nan 8.280 nan 0.000 0.497 16 E N 1.588 121.864 120.200 0.127 0.000 2.204 16 E HA 0.229 4.579 4.350 0.000 0.000 0.276 16 E C -1.929 174.746 176.600 0.126 0.000 0.974 16 E CA -1.952 54.511 56.400 0.105 0.000 0.815 16 E CB 1.504 31.254 29.700 0.084 0.000 1.119 16 E HN 0.248 nan 8.360 nan 0.000 0.393 17 P HA 0.126 nan 4.420 nan 0.000 0.274 17 P C -0.118 177.285 177.300 0.172 0.000 1.246 17 P CA -0.533 62.670 63.100 0.172 0.000 0.795 17 P CB 0.908 32.716 31.700 0.181 0.000 1.006 18 K N 0.461 120.931 120.400 0.116 0.000 2.285 18 K HA 0.031 4.351 4.320 0.000 0.000 0.255 18 K C 1.785 178.446 176.600 0.100 0.000 1.000 18 K CA 0.509 56.841 56.287 0.074 0.000 0.887 18 K CB -0.459 32.071 32.500 0.050 0.000 0.997 18 K HN 0.577 nan 8.250 nan 0.000 0.510 19 T N -2.234 112.330 114.554 0.017 0.000 2.904 19 T HA -0.110 4.240 4.350 0.000 0.000 0.267 19 T C 1.932 176.690 174.700 0.097 0.000 1.059 19 T CA 1.311 63.410 62.100 -0.001 0.000 1.137 19 T CB -0.457 68.372 68.868 -0.065 0.000 0.879 19 T HN 0.665 nan 8.240 nan 0.000 0.467 20 I N 0.186 120.799 120.570 0.072 0.000 2.423 20 I HA -0.075 4.095 4.170 0.000 0.000 0.254 20 I C 2.217 178.392 176.117 0.097 0.000 1.151 20 I CA 0.843 62.185 61.300 0.069 0.000 1.421 20 I CB -0.920 37.106 38.000 0.043 0.000 1.079 20 I HN 0.063 nan 8.210 nan 0.000 0.431 21 V N 1.269 121.265 119.914 0.135 0.000 2.270 21 V HA -0.243 3.877 4.120 0.000 0.000 0.245 21 V C 2.446 178.622 176.094 0.136 0.000 1.043 21 V CA 2.041 64.415 62.300 0.123 0.000 1.014 21 V CB -0.885 31.020 31.823 0.137 0.000 0.645 21 V HN 0.306 nan 8.190 nan 0.000 0.447 22 F N 0.827 120.771 119.950 -0.009 0.000 2.161 22 F HA -0.184 4.343 4.527 0.000 0.000 0.300 22 F C 2.349 178.143 175.800 -0.009 0.000 1.089 22 F CA 1.440 59.433 58.000 -0.012 0.000 1.282 22 F CB -0.920 38.072 39.000 -0.014 0.000 1.010 22 F HN 0.097 nan 8.300 nan 0.000 0.485 23 A N -0.429 122.504 122.820 0.189 0.000 1.854 23 A HA -0.092 4.228 4.320 0.000 0.000 0.214 23 A C 2.109 179.727 177.584 0.056 0.000 1.192 23 A CA 1.106 53.205 52.037 0.104 0.000 0.611 23 A CB -1.105 17.944 19.000 0.082 0.000 0.832 23 A HN 0.217 nan 8.150 nan 0.000 0.442 24 L N 0.007 121.258 121.223 0.047 0.000 1.990 24 L HA -0.208 4.132 4.340 0.000 0.000 0.213 24 L C 2.373 179.243 176.870 -0.000 0.000 1.072 24 L CA 2.030 56.883 54.840 0.021 0.000 0.755 24 L CB -0.619 41.451 42.059 0.020 0.000 0.889 24 L HN 0.225 nan 8.230 nan 0.000 0.432 25 K N -0.664 119.724 120.400 -0.020 0.000 2.057 25 K HA -0.086 4.234 4.320 0.000 0.000 0.207 25 K C 2.210 178.782 176.600 -0.046 0.000 1.049 25 K CA 1.250 57.506 56.287 -0.053 0.000 0.931 25 K CB -0.683 31.751 32.500 -0.110 0.000 0.714 25 K HN 0.322 nan 8.250 nan 0.000 0.440 26 L N 1.448 122.651 121.223 -0.032 0.000 2.093 26 L HA -0.127 4.213 4.340 0.000 0.000 0.208 26 L C 2.198 179.067 176.870 -0.003 0.000 1.085 26 L CA 1.309 56.138 54.840 -0.018 0.000 0.755 26 L CB -0.480 41.584 42.059 0.009 0.000 0.904 26 L HN 0.177 nan 8.230 nan 0.000 0.435 27 S N -1.311 114.393 115.700 0.006 0.000 2.603 27 S HA -0.099 4.371 4.470 0.000 0.000 0.229 27 S C 1.182 175.783 174.600 0.002 0.000 0.972 27 S CA 0.515 58.721 58.200 0.009 0.000 0.935 27 S CB -0.236 62.973 63.200 0.015 0.000 0.769 27 S HN 0.481 nan 8.310 nan 0.000 0.536 28 E N 0.550 120.746 120.200 -0.007 0.000 2.499 28 E HA 0.347 4.697 4.350 0.000 0.000 0.199 28 E C -0.545 176.047 176.600 -0.013 0.000 1.016 28 E CA -0.250 56.144 56.400 -0.010 0.000 0.933 28 E CB 0.363 30.054 29.700 -0.014 0.000 1.050 28 E HN 0.533 nan 8.360 nan 0.000 0.462 29 L N 1.025 122.241 121.223 -0.012 0.000 2.357 29 L HA 0.197 4.537 4.340 0.000 0.000 0.273 29 L C 1.601 178.467 176.870 -0.005 0.000 1.080 29 L CA -0.325 54.507 54.840 -0.013 0.000 0.803 29 L CB 1.038 43.089 42.059 -0.014 0.000 1.174 29 L HN 0.061 nan 8.230 nan 0.000 0.443 30 E N 1.694 121.891 120.200 -0.005 0.000 2.013 30 E HA -0.256 4.094 4.350 0.000 0.000 0.202 30 E C 1.008 177.609 176.600 0.003 0.000 1.018 30 E CA 2.131 58.530 56.400 -0.001 0.000 0.834 30 E CB -0.116 29.583 29.700 -0.001 0.000 0.770 30 E HN 0.794 nan 8.360 nan 0.000 0.459 31 N N 0.324 119.027 118.700 0.005 0.000 2.601 31 N HA -0.034 4.706 4.740 0.000 0.000 0.201 31 N C -0.678 174.839 175.510 0.012 0.000 1.355 31 N CA 0.194 53.249 53.050 0.009 0.000 0.880 31 N CB 0.052 38.547 38.487 0.012 0.000 1.071 31 N HN -0.147 nan 8.380 nan 0.000 0.454 32 V N 0.300 120.220 119.914 0.010 0.000 2.384 32 V HA 0.176 4.296 4.120 0.000 0.000 0.287 32 V C 0.096 176.197 176.094 0.012 0.000 1.020 32 V CA -0.699 61.609 62.300 0.012 0.000 0.850 32 V CB 1.572 33.402 31.823 0.012 0.000 0.987 32 V HN 0.026 nan 8.190 nan 0.000 0.436 33 D N 2.817 123.225 120.400 0.014 0.000 2.213 33 D HA 0.322 4.962 4.640 0.000 0.000 0.205 33 D C 0.910 177.218 176.300 0.014 0.000 0.961 33 D CA 1.527 55.534 54.000 0.012 0.000 0.853 33 D CB 0.382 41.189 40.800 0.012 0.000 0.967 33 D HN 0.786 nan 8.370 nan 0.000 0.496 34 G N -1.257 107.553 108.800 0.017 0.000 2.547 34 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 34 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 34 G C -1.918 172.997 174.900 0.025 0.000 1.471 34 G CA -0.599 44.513 45.100 0.020 0.000 0.798 34 G HN -0.048 nan 8.290 nan 0.000 0.504 35 V N 1.078 121.010 119.914 0.030 0.000 2.888 35 V HA 0.647 4.767 4.120 0.000 0.000 0.309 35 V C -0.976 175.144 176.094 0.043 0.000 1.114 35 V CA -1.128 61.195 62.300 0.038 0.000 0.940 35 V CB 2.163 34.012 31.823 0.043 0.000 1.021 35 V HN 0.845 nan 8.190 nan 0.000 0.426 36 N N 3.954 122.683 118.700 0.048 0.000 2.346 36 N HA 0.484 5.224 4.740 0.000 0.000 0.289 36 N C -1.736 173.814 175.510 0.068 0.000 1.027 36 N CA -0.433 52.650 53.050 0.055 0.000 0.864 36 N CB 1.863 40.380 38.487 0.050 0.000 1.370 36 N HN 0.526 nan 8.380 nan 0.000 0.481 37 I N 3.188 123.799 120.570 0.068 0.000 2.362 37 I HA 0.189 4.359 4.170 0.000 0.000 0.289 37 I C -0.301 175.861 176.117 0.076 0.000 0.994 37 I CA -0.536 60.801 61.300 0.062 0.000 1.158 37 I CB 0.753 38.772 38.000 0.032 0.000 1.315 37 I HN 0.602 nan 8.210 nan 0.000 0.451 38 H N 6.339 125.407 119.070 -0.003 0.000 2.551 38 H HA 0.418 4.974 4.556 -0.000 0.000 0.321 38 H C -0.891 174.428 175.328 -0.015 0.000 1.028 38 H CA -0.692 55.353 56.048 -0.005 0.000 1.215 38 H CB 1.393 31.156 29.762 0.001 0.000 1.414 38 H HN 0.484 nan 8.280 nan 0.000 0.480 39 L N 5.017 125.970 121.223 -0.449 0.000 2.485 39 L HA 0.187 4.527 4.340 0.000 0.000 0.279 39 L C 0.409 177.060 176.870 -0.365 0.000 1.124 39 L CA 0.730 55.381 54.840 -0.314 0.000 0.888 39 L CB 0.126 42.047 42.059 -0.229 0.000 1.217 39 L HN 0.772 nan 8.230 nan 0.000 0.464 40 S N 3.179 118.800 115.700 -0.132 0.000 2.317 40 S HA 0.055 4.525 4.470 0.000 0.000 0.212 40 S C 0.493 175.074 174.600 -0.030 0.000 1.030 40 S CA 0.709 58.899 58.200 -0.017 0.000 0.970 40 S CB -0.050 63.185 63.200 0.058 0.000 0.928 40 S HN 0.786 nan 8.310 nan 0.000 0.451 41 E N -0.325 119.862 120.200 -0.022 0.000 2.393 41 E HA 0.535 4.885 4.350 0.000 0.000 0.273 41 E C -1.780 174.814 176.600 -0.010 0.000 0.918 41 E CA -0.494 55.900 56.400 -0.011 0.000 0.773 41 E CB 1.486 31.190 29.700 0.007 0.000 1.275 41 E HN 0.181 nan 8.360 nan 0.000 0.451 42 I N 2.923 123.496 120.570 0.005 0.000 2.436 42 I HA 0.328 4.498 4.170 0.000 0.000 0.289 42 I C -0.294 175.858 176.117 0.058 0.000 1.010 42 I CA -0.684 60.640 61.300 0.039 0.000 1.098 42 I CB 1.554 39.575 38.000 0.034 0.000 1.266 42 I HN 0.414 nan 8.210 nan 0.000 0.434 43 D N 4.043 124.493 120.400 0.083 0.000 2.592 43 D HA 0.221 4.861 4.640 0.000 0.000 0.259 43 D C 0.477 176.858 176.300 0.136 0.000 1.144 43 D CA -0.548 53.494 54.000 0.069 0.000 1.080 43 D CB 1.298 42.112 40.800 0.023 0.000 1.225 43 D HN 0.507 nan 8.370 nan 0.000 0.619 44 Q N -0.210 119.645 119.800 0.091 0.000 2.152 44 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 44 Q C 1.121 177.249 176.000 0.213 0.000 0.985 44 Q CA 1.867 57.743 55.803 0.121 0.000 0.863 44 Q CB 0.057 28.830 28.738 0.059 0.000 0.904 44 Q HN 0.436 nan 8.270 nan 0.000 0.422 45 A N -0.456 122.391 122.820 0.044 0.000 2.606 45 A HA 0.152 4.472 4.320 0.000 0.000 0.230 45 A C 0.626 177.839 177.584 -0.618 0.000 1.279 45 A CA 0.256 52.202 52.037 -0.152 0.000 1.010 45 A CB 0.623 19.584 19.000 -0.064 0.000 1.271 45 A HN 0.327 nan 8.150 nan 0.000 0.584 46 T N -2.861 111.437 114.554 -0.426 0.000 2.807 46 T HA 0.780 5.130 4.350 0.000 0.000 0.277 46 T C -0.714 173.846 174.700 -0.234 0.000 1.006 46 T CA -0.665 61.212 62.100 -0.371 0.000 1.006 46 T CB 2.068 70.838 68.868 -0.164 0.000 1.274 46 T HN 0.127 nan 8.240 nan 0.000 0.569 47 E N -0.271 119.836 120.200 -0.156 0.000 2.366 47 E HA 0.403 4.753 4.350 0.000 0.000 0.278 47 E C -1.469 175.076 176.600 -0.091 0.000 0.923 47 E CA -0.915 55.434 56.400 -0.084 0.000 0.761 47 E CB 1.877 31.525 29.700 -0.086 0.000 1.231 47 E HN 0.527 nan 8.360 nan 0.000 0.443 48 N N 2.754 121.419 118.700 -0.060 0.000 2.442 48 N HA 0.446 5.186 4.740 0.000 0.000 0.274 48 N C -0.986 174.494 175.510 -0.049 0.000 1.002 48 N CA -0.280 52.746 53.050 -0.042 0.000 0.910 48 N CB 1.333 39.824 38.487 0.006 0.000 1.244 48 N HN 0.429 nan 8.380 nan 0.000 0.492 49 I N -1.451 119.083 120.570 -0.061 0.000 2.846 49 I HA 0.618 4.788 4.170 0.000 0.000 0.307 49 I C -0.506 175.620 176.117 0.015 0.000 1.053 49 I CA -1.043 60.231 61.300 -0.044 0.000 1.050 49 I CB 2.138 40.077 38.000 -0.102 0.000 1.239 49 I HN -0.102 nan 8.210 nan 0.000 0.439 50 K N 4.702 125.145 120.400 0.070 0.000 2.316 50 K HA 0.606 4.926 4.320 0.000 0.000 0.267 50 K C -1.068 175.582 176.600 0.083 0.000 1.025 50 K CA -0.322 56.020 56.287 0.091 0.000 0.896 50 K CB 0.945 33.526 32.500 0.135 0.000 1.124 50 K HN 0.585 nan 8.250 nan 0.000 0.451 51 I N 3.155 123.764 120.570 0.065 0.000 2.312 51 I HA 0.224 4.394 4.170 0.000 0.000 0.290 51 I C -0.216 175.938 176.117 0.063 0.000 1.008 51 I CA -0.499 60.842 61.300 0.067 0.000 1.226 51 I CB 1.753 39.796 38.000 0.073 0.000 1.371 51 I HN 0.387 nan 8.210 nan 0.000 0.468 52 T N 7.660 122.249 114.554 0.057 0.000 2.801 52 T HA 0.536 4.886 4.350 0.000 0.000 0.306 52 T C -0.056 174.671 174.700 0.045 0.000 1.020 52 T CA -0.241 61.886 62.100 0.046 0.000 0.948 52 T CB 0.395 69.284 68.868 0.034 0.000 0.962 52 T HN 0.273 nan 8.240 nan 0.000 0.465 53 I N 4.444 125.042 120.570 0.047 0.000 2.330 53 I HA 0.393 4.563 4.170 0.000 0.000 0.289 53 I C -0.507 175.632 176.117 0.037 0.000 1.001 53 I CA -0.922 60.404 61.300 0.043 0.000 1.193 53 I CB 1.345 39.373 38.000 0.047 0.000 1.345 53 I HN 0.313 nan 8.210 nan 0.000 0.461 54 L N 6.793 128.034 121.223 0.030 0.000 2.322 54 L HA 0.946 5.286 4.340 0.000 0.000 0.279 54 L C 0.159 177.043 176.870 0.023 0.000 1.036 54 L CA 0.504 55.358 54.840 0.025 0.000 0.807 54 L CB 1.312 43.383 42.059 0.020 0.000 1.226 54 L HN 0.728 nan 8.230 nan 0.000 0.433 55 G N 3.079 111.892 108.800 0.022 0.000 2.704 55 G HA2 0.197 4.157 3.960 0.000 0.000 0.118 55 G HA3 0.197 4.157 3.960 0.000 0.000 0.118 55 G C -1.642 173.268 174.900 0.017 0.000 1.197 55 G CA -0.393 44.719 45.100 0.019 0.000 1.152 55 G HN 0.746 nan 8.290 nan 0.000 0.571 56 N N 0.149 118.859 118.700 0.018 0.000 2.554 56 N HA 0.174 4.914 4.740 0.000 0.000 0.271 56 N C 0.126 175.646 175.510 0.017 0.000 1.081 56 N CA 0.074 53.133 53.050 0.015 0.000 0.994 56 N CB 1.797 40.291 38.487 0.012 0.000 1.641 56 N HN 0.590 nan 8.380 nan 0.000 0.511 57 N N 2.345 121.055 118.700 0.017 0.000 2.809 57 N HA -0.215 4.525 4.740 0.000 0.000 0.244 57 N C -0.544 174.982 175.510 0.027 0.000 1.018 57 N CA 1.136 54.197 53.050 0.019 0.000 0.917 57 N CB -1.352 37.144 38.487 0.015 0.000 1.130 57 N HN 0.665 nan 8.380 nan 0.000 0.591 58 L N -0.309 120.933 121.223 0.032 0.000 3.590 58 L HA -0.213 4.127 4.340 0.000 0.000 0.446 58 L C 0.536 177.441 176.870 0.059 0.000 1.201 58 L CA 1.227 56.093 54.840 0.044 0.000 0.725 58 L CB -0.043 42.049 42.059 0.055 0.000 0.957 58 L HN 0.319 nan 8.230 nan 0.000 0.798 59 D N 1.675 122.109 120.400 0.057 0.000 2.427 59 D HA 0.098 4.738 4.640 0.000 0.000 0.226 59 D C 0.372 176.731 176.300 0.097 0.000 1.076 59 D CA -0.368 53.673 54.000 0.069 0.000 0.849 59 D CB 0.777 41.599 40.800 0.035 0.000 1.052 59 D HN 0.377 nan 8.370 nan 0.000 0.515 60 Y N 3.990 124.292 120.300 0.004 0.000 2.114 60 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 60 Y C 1.746 177.648 175.900 0.004 0.000 1.143 60 Y CA 1.655 59.759 58.100 0.007 0.000 1.135 60 Y CB 0.308 38.773 38.460 0.008 0.000 0.980 60 Y HN 0.396 nan 8.280 nan 0.000 0.499 61 E N 0.355 120.598 120.200 0.072 0.000 2.097 61 E HA -0.316 4.034 4.350 0.000 0.000 0.196 61 E C 2.168 178.716 176.600 -0.087 0.000 1.000 61 E CA 1.712 58.097 56.400 -0.025 0.000 0.804 61 E CB -0.510 29.212 29.700 0.037 0.000 0.740 61 E HN 0.714 nan 8.360 nan 0.000 0.454 62 Q N 0.163 119.931 119.800 -0.053 0.000 2.046 62 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 62 Q C 2.356 178.298 176.000 -0.096 0.000 0.975 62 Q CA 1.158 56.926 55.803 -0.059 0.000 0.836 62 Q CB -0.083 28.638 28.738 -0.028 0.000 0.896 62 Q HN 0.263 nan 8.270 nan 0.000 0.428 63 I N 0.854 121.358 120.570 -0.110 0.000 2.226 63 I HA -0.278 3.892 4.170 0.000 0.000 0.245 63 I C 2.599 178.601 176.117 -0.191 0.000 1.100 63 I CA 1.312 62.538 61.300 -0.124 0.000 1.374 63 I CB -0.404 37.541 38.000 -0.091 0.000 1.057 63 I HN 0.242 nan 8.210 nan 0.000 0.413 64 K N 1.373 121.579 120.400 -0.324 0.000 2.147 64 K HA -0.140 4.180 4.320 0.000 0.000 0.205 64 K C 2.096 178.587 176.600 -0.182 0.000 1.049 64 K CA 1.519 57.609 56.287 -0.329 0.000 0.936 64 K CB -0.251 31.955 32.500 -0.491 0.000 0.722 64 K HN 0.378 nan 8.250 nan 0.000 0.446 65 G N 0.607 109.317 108.800 -0.150 0.000 2.404 65 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 65 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 65 G C 1.485 176.316 174.900 -0.115 0.000 1.189 65 G CA 0.729 45.764 45.100 -0.108 0.000 0.789 65 G HN 0.170 nan 8.290 nan 0.000 0.533 66 V N 1.335 121.175 119.914 -0.123 0.000 2.324 66 V HA -0.212 3.908 4.120 0.000 0.000 0.250 66 V C 2.783 178.749 176.094 -0.214 0.000 1.060 66 V CA 1.671 63.880 62.300 -0.152 0.000 1.042 66 V CB -0.403 31.337 31.823 -0.138 0.000 0.650 66 V HN 0.392 nan 8.190 nan 0.000 0.450 67 I N -0.472 119.996 120.570 -0.170 0.000 2.394 67 I HA -0.195 3.975 4.170 0.000 0.000 0.251 67 I C 2.468 178.528 176.117 -0.095 0.000 1.136 67 I CA 1.457 62.675 61.300 -0.136 0.000 1.425 67 I CB -0.311 37.680 38.000 -0.016 0.000 1.079 67 I HN 0.412 nan 8.210 nan 0.000 0.425 68 E N 0.266 120.412 120.200 -0.091 0.000 2.299 68 E HA -0.052 4.298 4.350 0.000 0.000 0.193 68 E C 0.247 176.807 176.600 -0.067 0.000 0.998 68 E CA 0.293 56.658 56.400 -0.058 0.000 0.851 68 E CB 0.165 29.832 29.700 -0.054 0.000 0.795 68 E HN 0.484 nan 8.360 nan 0.000 0.492 72 G N -0.376 108.573 108.800 0.249 0.000 2.653 72 G HA2 0.571 4.531 3.960 0.000 0.000 0.265 72 G HA3 0.571 4.531 3.960 0.000 0.000 0.265 72 G C -0.731 174.195 174.900 0.043 0.000 1.237 72 G CA 0.208 45.434 45.100 0.211 0.000 0.946 72 G HN 1.161 nan 8.290 nan 0.000 0.522 73 V N -0.308 119.588 119.914 -0.030 0.000 2.950 73 V HA 0.367 4.487 4.120 0.000 0.000 0.295 73 V C -1.016 174.994 176.094 -0.140 0.000 1.297 73 V CA -0.814 61.433 62.300 -0.087 0.000 0.962 73 V CB 1.803 33.551 31.823 -0.124 0.000 1.081 73 V HN 0.647 nan 8.190 nan 0.000 0.432 74 I N 7.005 127.545 120.570 -0.051 0.000 2.291 74 I HA 0.346 4.516 4.170 0.000 0.000 0.292 74 I C 0.888 177.064 176.117 0.098 0.000 1.064 74 I CA -0.414 60.891 61.300 0.008 0.000 1.269 74 I CB 0.903 38.933 38.000 0.051 0.000 1.418 74 I HN 0.746 nan 8.210 nan 0.000 0.485 75 H N 3.408 122.506 119.070 0.047 0.000 2.482 75 H HA 0.113 4.669 4.556 0.000 0.000 0.286 75 H C 0.515 175.870 175.328 0.046 0.000 1.017 75 H CA 0.290 56.361 56.048 0.039 0.000 1.322 75 H CB 0.405 30.182 29.762 0.025 0.000 1.426 75 H HN 0.642 nan 8.280 nan 0.000 0.546 76 S N -1.249 114.561 115.700 0.183 0.000 2.606 76 S HA 0.246 4.716 4.470 0.000 0.000 0.290 76 S C -1.279 173.389 174.600 0.113 0.000 1.103 76 S CA -1.013 57.261 58.200 0.124 0.000 0.870 76 S CB 0.984 64.239 63.200 0.092 0.000 1.077 76 S HN -0.138 nan 8.310 nan 0.000 0.448 77 V N 3.544 123.515 119.914 0.094 0.000 2.320 77 V HA 0.313 4.433 4.120 0.000 0.000 0.265 77 V C 0.137 176.260 176.094 0.047 0.000 1.048 77 V CA -0.297 62.052 62.300 0.082 0.000 0.865 77 V CB 0.540 32.387 31.823 0.040 0.000 1.043 77 V HN 0.948 nan 8.190 nan 0.000 0.474 78 D N 2.660 123.090 120.400 0.049 0.000 2.183 78 D HA 0.019 4.659 4.640 0.000 0.000 0.205 78 D C 0.848 177.160 176.300 0.020 0.000 0.962 78 D CA 0.904 54.923 54.000 0.033 0.000 0.849 78 D CB 0.718 41.539 40.800 0.035 0.000 0.978 78 D HN 0.691 nan 8.370 nan 0.000 0.488 79 E N 0.240 120.454 120.200 0.022 0.000 2.304 79 E HA 0.401 4.751 4.350 0.000 0.000 0.277 79 E C -1.820 174.789 176.600 0.014 0.000 0.898 79 E CA -0.485 55.923 56.400 0.013 0.000 0.764 79 E CB 2.308 32.015 29.700 0.012 0.000 1.216 79 E HN -0.285 nan 8.360 nan 0.000 0.419 80 V N 3.574 123.490 119.914 0.003 0.000 2.588 80 V HA 0.456 4.576 4.120 0.000 0.000 0.304 80 V C -0.575 175.519 176.094 -0.001 0.000 1.042 80 V CA -0.835 61.465 62.300 -0.000 0.000 0.877 80 V CB 1.767 33.577 31.823 -0.023 0.000 0.996 80 V HN 0.503 nan 8.190 nan 0.000 0.425 81 V N 3.684 123.601 119.914 0.005 0.000 2.407 81 V HA 0.877 4.997 4.120 0.000 0.000 0.291 81 V C 0.152 176.249 176.094 0.005 0.000 1.018 81 V CA -0.298 62.004 62.300 0.004 0.000 0.842 81 V CB 1.553 33.381 31.823 0.008 0.000 0.996 81 V HN 1.061 nan 8.190 nan 0.000 0.426 82 A N 3.584 126.404 122.820 0.000 0.000 2.414 82 A HA 1.063 5.383 4.320 0.000 0.000 0.306 82 A C 0.156 177.740 177.584 0.001 0.000 1.054 82 A CA 0.080 52.117 52.037 0.001 0.000 0.724 82 A CB 1.960 20.958 19.000 -0.004 0.000 1.267 82 A HN 1.815 nan 8.150 nan 0.000 0.418 83 G N 0.752 109.553 108.800 0.003 0.000 2.302 83 G HA2 0.116 4.076 3.960 0.000 0.000 0.276 83 G HA3 0.116 4.076 3.960 0.000 0.000 0.276 83 G C 0.038 174.940 174.900 0.003 0.000 1.316 83 G CA 0.007 45.108 45.100 0.002 0.000 0.988 83 G HN 0.713 nan 8.290 nan 0.000 0.479 84 K N -0.762 119.640 120.400 0.003 0.000 2.242 84 K HA 0.338 4.658 4.320 0.000 0.000 0.200 84 K C 0.719 177.321 176.600 0.003 0.000 1.050 84 K CA 0.690 56.979 56.287 0.003 0.000 0.981 84 K CB 0.472 32.973 32.500 0.002 0.000 0.795 84 K HN 0.264 nan 8.250 nan 0.000 0.477 85 I N 2.441 123.012 120.570 0.003 0.000 2.404 85 I HA 0.188 4.358 4.170 0.000 0.000 0.293 85 I C -0.076 176.043 176.117 0.003 0.000 0.992 85 I CA -1.292 60.009 61.300 0.003 0.000 1.149 85 I CB 1.502 39.503 38.000 0.002 0.000 1.315 85 I HN 0.013 nan 8.210 nan 0.000 0.446 86 I N 6.876 127.448 120.570 0.004 0.000 2.671 86 I HA 0.011 4.181 4.170 0.000 0.000 0.285 86 I C 0.318 176.436 176.117 0.003 0.000 1.148 86 I CA 0.281 61.583 61.300 0.004 0.000 1.386 86 I CB 0.013 38.016 38.000 0.005 0.000 1.406 86 I HN 0.092 nan 8.210 nan 0.000 0.540 87 V N 7.361 127.277 119.914 0.002 0.000 2.435 87 V HA 0.305 4.425 4.120 0.000 0.000 0.290 87 V C 0.462 176.556 176.094 0.000 0.000 1.030 87 V CA -0.812 61.488 62.300 0.001 0.000 0.881 87 V CB 1.875 33.698 31.823 -0.000 0.000 0.983 87 V HN 0.594 nan 8.190 nan 0.000 0.445 88 E N 1.681 121.881 120.200 -0.000 0.000 2.250 88 E HA 0.370 4.720 4.350 0.000 0.000 0.269 88 E C -0.169 176.430 176.600 -0.002 0.000 1.018 88 E CA -0.317 56.083 56.400 -0.001 0.000 0.873 88 E CB 1.911 31.609 29.700 -0.002 0.000 1.134 88 E HN 0.564 nan 8.360 nan 0.000 0.403 89 S N 0.637 116.336 115.700 -0.003 0.000 2.548 89 S HA 0.246 4.716 4.470 0.000 0.000 0.277 89 S C 0.116 174.714 174.600 -0.003 0.000 1.315 89 S CA -0.584 57.614 58.200 -0.003 0.000 1.050 89 S CB 0.396 63.594 63.200 -0.003 0.000 0.918 89 S HN 0.257 nan 8.310 nan 0.000 0.497 90 V N 0.000 119.912 119.914 -0.003 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 -0.003 0.000 1.235 90 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556