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 3k0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAKLIFINQI NDCKDGQKLR FLGCVQSYKN GILRLIDGSS SVTCDVTVVL DATA SEQUENCE PDVSIQKHEW LNIVGRKRQD GIVDVLLIRS AVGINLPRYR QMVSERQKCD 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.001 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 4 A N 2.044 124.866 122.820 0.002 0.000 2.462 4 A HA 0.595 4.915 4.320 -0.000 0.000 0.243 4 A C 0.479 178.069 177.584 0.010 0.000 1.076 4 A CA 0.094 52.138 52.037 0.012 0.000 0.773 4 A CB 0.111 19.117 19.000 0.010 0.000 1.010 4 A HN 0.926 nan 8.150 nan 0.000 0.493 5 K N 1.963 122.374 120.400 0.019 0.000 2.339 5 K HA 0.341 4.661 4.320 -0.000 0.000 0.286 5 K C -0.588 176.019 176.600 0.011 0.000 1.050 5 K CA -0.386 55.905 56.287 0.006 0.000 0.956 5 K CB 0.353 32.858 32.500 0.009 0.000 0.990 5 K HN 0.548 nan 8.250 nan 0.000 0.475 6 L N 7.679 128.886 121.223 -0.027 0.000 2.313 6 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 6 L C -0.754 176.041 176.870 -0.125 0.000 1.092 6 L CA -0.134 54.678 54.840 -0.047 0.000 0.831 6 L CB 0.356 42.363 42.059 -0.086 0.000 1.159 6 L HN 0.677 nan 8.230 nan 0.000 0.442 7 I N 1.310 121.827 120.570 -0.089 0.000 3.279 7 I HA 0.561 4.730 4.170 -0.000 0.000 0.315 7 I C -1.117 174.913 176.117 -0.145 0.000 1.225 7 I CA -1.268 59.913 61.300 -0.199 0.000 0.947 7 I CB 0.955 38.930 38.000 -0.041 0.000 1.293 7 I HN 0.300 nan 8.210 nan 0.000 0.468 8 F N 1.394 121.412 119.950 0.112 0.000 2.378 8 F HA 0.548 5.075 4.527 0.000 0.000 0.325 8 F C 1.866 177.684 175.800 0.031 0.000 1.097 8 F CA -0.736 57.345 58.000 0.134 0.000 1.079 8 F CB 0.596 39.653 39.000 0.095 0.000 1.240 8 F HN 0.388 nan 8.300 nan 0.000 0.519 9 I N 1.311 122.014 120.570 0.222 0.000 2.315 9 I HA -0.354 3.816 4.170 -0.000 0.000 0.251 9 I C 1.821 177.920 176.117 -0.030 0.000 1.125 9 I CA 1.385 62.633 61.300 -0.086 0.000 1.392 9 I CB -0.334 37.637 38.000 -0.050 0.000 1.065 9 I HN 0.642 nan 8.210 nan 0.000 0.424 10 N N 0.734 119.484 118.700 0.084 0.000 2.571 10 N HA -0.179 4.560 4.740 -0.000 0.000 0.189 10 N C 1.296 176.840 175.510 0.057 0.000 1.154 10 N CA 0.865 53.946 53.050 0.051 0.000 0.907 10 N CB -0.337 38.179 38.487 0.048 0.000 0.977 10 N HN 0.494 nan 8.380 nan 0.000 0.449 11 Q N -0.791 119.052 119.800 0.071 0.000 2.281 11 Q HA 0.249 4.589 4.340 -0.000 0.000 0.215 11 Q C 0.917 176.914 176.000 -0.006 0.000 0.867 11 Q CA -0.384 55.447 55.803 0.048 0.000 0.940 11 Q CB 0.326 29.110 28.738 0.076 0.000 1.111 11 Q HN 0.188 nan 8.270 nan 0.000 0.513 12 I N 1.737 122.270 120.570 -0.062 0.000 2.194 12 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 12 I C 1.563 177.651 176.117 -0.048 0.000 1.093 12 I CA 1.394 62.636 61.300 -0.097 0.000 1.355 12 I CB -0.942 36.925 38.000 -0.222 0.000 1.046 12 I HN 0.229 nan 8.210 nan 0.000 0.413 13 N N 0.832 119.509 118.700 -0.039 0.000 2.520 13 N HA -0.134 4.605 4.740 -0.000 0.000 0.185 13 N C 1.170 176.675 175.510 -0.008 0.000 1.068 13 N CA 0.814 53.851 53.050 -0.021 0.000 0.911 13 N CB -0.292 38.185 38.487 -0.018 0.000 0.961 13 N HN 0.415 nan 8.380 nan 0.000 0.446 14 D N -0.314 120.083 120.400 -0.004 0.000 2.323 14 D HA 0.037 4.676 4.640 -0.000 0.000 0.209 14 D C 0.503 176.805 176.300 0.004 0.000 0.973 14 D CA 0.162 54.164 54.000 0.004 0.000 0.874 14 D CB 0.034 40.840 40.800 0.010 0.000 0.930 14 D HN 0.151 nan 8.370 nan 0.000 0.521 15 C N 1.219 120.520 119.300 0.002 0.000 2.500 15 C HA 0.609 5.068 4.460 -0.000 0.000 0.367 15 C C 0.969 175.964 174.990 0.008 0.000 1.283 15 C CA -0.963 58.059 59.018 0.007 0.000 2.456 15 C CB 0.595 28.343 27.740 0.013 0.000 2.457 15 C HN 0.307 nan 8.230 nan 0.000 0.632 16 K N 0.739 121.146 120.400 0.011 0.000 2.185 16 K HA 0.321 4.641 4.320 -0.000 0.000 0.271 16 K C -0.181 176.427 176.600 0.014 0.000 1.013 16 K CA -0.324 55.969 56.287 0.011 0.000 0.943 16 K CB 0.112 32.618 32.500 0.010 0.000 0.998 16 K HN 0.782 nan 8.250 nan 0.000 0.468 17 D N 0.755 121.163 120.400 0.013 0.000 2.472 17 D HA 0.318 4.958 4.640 -0.000 0.000 0.237 17 D C 1.450 177.761 176.300 0.019 0.000 1.141 17 D CA 2.036 56.045 54.000 0.016 0.000 0.875 17 D CB 0.788 41.596 40.800 0.013 0.000 1.192 17 D HN 0.974 nan 8.370 nan 0.000 0.450 18 G N 1.537 110.352 108.800 0.024 0.000 2.205 18 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 18 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 18 G C 0.477 175.393 174.900 0.027 0.000 0.980 18 G CA 0.604 45.719 45.100 0.024 0.000 0.632 18 G HN 0.634 nan 8.290 nan 0.000 0.533 19 Q N 1.026 120.843 119.800 0.030 0.000 2.332 19 Q HA 0.542 4.882 4.340 -0.000 0.000 0.263 19 Q C 0.412 176.440 176.000 0.046 0.000 0.979 19 Q CA 0.030 55.852 55.803 0.032 0.000 0.885 19 Q CB 0.535 29.291 28.738 0.030 0.000 1.218 19 Q HN 0.401 nan 8.270 nan 0.000 0.405 20 K N 4.093 124.517 120.400 0.041 0.000 2.276 20 K HA 0.419 4.738 4.320 -0.000 0.000 0.283 20 K C -1.133 175.505 176.600 0.063 0.000 1.044 20 K CA -0.247 56.068 56.287 0.047 0.000 0.944 20 K CB 0.333 32.849 32.500 0.028 0.000 1.012 20 K HN 0.690 nan 8.250 nan 0.000 0.472 21 L N 3.254 124.536 121.223 0.098 0.000 2.376 21 L HA 0.588 4.928 4.340 -0.000 0.000 0.258 21 L C -0.623 176.319 176.870 0.120 0.000 1.013 21 L CA -1.131 53.799 54.840 0.151 0.000 0.822 21 L CB 2.240 44.465 42.059 0.276 0.000 1.388 21 L HN 0.579 nan 8.230 nan 0.000 0.413 22 R N 1.824 122.397 120.500 0.122 0.000 2.532 22 R HA 0.744 5.084 4.340 -0.000 0.000 0.297 22 R C -1.832 174.553 176.300 0.142 0.000 0.984 22 R CA -0.375 55.721 56.100 -0.007 0.000 0.884 22 R CB 1.515 31.810 30.300 -0.009 0.000 1.182 22 R HN 0.565 nan 8.270 nan 0.000 0.442 23 F N 1.894 121.892 119.950 0.080 0.000 2.686 23 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 23 F C -2.061 173.824 175.800 0.140 0.000 1.128 23 F CA -1.432 56.648 58.000 0.134 0.000 0.946 23 F CB 0.998 40.073 39.000 0.125 0.000 1.336 23 F HN 0.302 nan 8.300 nan 0.000 0.457 24 L N 1.512 123.002 121.223 0.445 0.000 2.325 24 L HA 1.014 5.354 4.340 -0.000 0.000 0.278 24 L C -0.353 176.803 176.870 0.478 0.000 1.023 24 L CA -0.137 54.867 54.840 0.272 0.000 0.811 24 L CB 1.628 43.631 42.059 -0.093 0.000 1.249 24 L HN 1.085 nan 8.230 nan 0.000 0.431 25 G N 2.331 111.379 108.800 0.413 0.000 2.698 25 G HA2 0.431 4.391 3.960 -0.000 0.000 0.293 25 G HA3 0.431 4.391 3.960 -0.000 0.000 0.293 25 G C -1.943 172.888 174.900 -0.114 0.000 1.437 25 G CA -0.556 44.710 45.100 0.275 0.000 0.852 25 G HN 0.788 nan 8.290 nan 0.000 0.499 26 C N 1.283 120.186 119.300 -0.662 0.000 2.330 26 C HA 0.613 5.073 4.460 -0.000 0.000 0.344 26 C C 0.671 175.399 174.990 -0.437 0.000 1.273 26 C CA -0.384 58.006 59.018 -1.047 0.000 1.879 26 C CB -0.014 26.770 27.740 -1.594 0.000 2.376 26 C HN 0.589 nan 8.230 nan 0.000 0.534 27 V N 7.985 127.724 119.914 -0.292 0.000 2.421 27 V HA 0.034 4.154 4.120 -0.000 0.000 0.271 27 V C 1.212 177.290 176.094 -0.027 0.000 1.031 27 V CA 0.640 62.867 62.300 -0.123 0.000 1.032 27 V CB 0.655 32.423 31.823 -0.091 0.000 1.009 27 V HN 1.016 nan 8.190 nan 0.000 0.477 28 Q N 3.500 123.292 119.800 -0.013 0.000 2.163 28 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 28 Q C 0.691 176.720 176.000 0.048 0.000 0.954 28 Q CA 1.200 57.028 55.803 0.041 0.000 0.851 28 Q CB 0.676 29.420 28.738 0.009 0.000 0.928 28 Q HN 0.908 nan 8.270 nan 0.000 0.459 29 S N -1.379 114.346 115.700 0.041 0.000 2.565 29 S HA 0.387 4.856 4.470 -0.000 0.000 0.274 29 S C -1.772 172.914 174.600 0.142 0.000 1.144 29 S CA -0.894 57.341 58.200 0.058 0.000 0.849 29 S CB 1.204 64.428 63.200 0.040 0.000 1.103 29 S HN 0.223 nan 8.310 nan 0.000 0.455 30 Y N 1.568 121.847 120.300 -0.034 0.000 2.344 30 Y HA 0.694 5.244 4.550 -0.000 0.000 0.328 30 Y C -0.987 174.899 175.900 -0.023 0.000 1.067 30 Y CA -0.814 57.271 58.100 -0.025 0.000 1.247 30 Y CB 0.910 39.352 38.460 -0.030 0.000 1.113 30 Y HN 1.045 nan 8.280 nan 0.000 0.465 31 K N 4.323 124.648 120.400 -0.125 0.000 2.501 31 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 31 K C -0.344 176.153 176.600 -0.173 0.000 0.934 31 K CA -0.738 55.429 56.287 -0.200 0.000 0.797 31 K CB 1.198 33.647 32.500 -0.085 0.000 1.270 31 K HN 0.536 nan 8.250 nan 0.000 0.431 32 N N 2.359 120.937 118.700 -0.202 0.000 2.714 32 N HA -0.223 4.517 4.740 -0.000 0.000 0.252 32 N C 0.363 175.826 175.510 -0.079 0.000 1.014 32 N CA 1.945 54.921 53.050 -0.123 0.000 0.735 32 N CB -1.176 37.270 38.487 -0.069 0.000 0.924 32 N HN 1.034 nan 8.380 nan 0.000 0.540 33 G N -1.932 106.805 108.800 -0.105 0.000 2.179 33 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 33 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 33 G C -0.060 174.919 174.900 0.133 0.000 0.977 33 G CA 0.372 45.493 45.100 0.035 0.000 0.641 33 G HN 0.437 nan 8.290 nan 0.000 0.533 34 I N 0.486 121.132 120.570 0.126 0.000 2.433 34 I HA 0.604 4.773 4.170 -0.000 0.000 0.292 34 I C -0.421 175.861 176.117 0.275 0.000 1.001 34 I CA -1.289 60.106 61.300 0.158 0.000 1.119 34 I CB 1.555 39.604 38.000 0.082 0.000 1.289 34 I HN 0.099 nan 8.210 nan 0.000 0.438 35 L N 7.628 128.982 121.223 0.218 0.000 2.316 35 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 35 L C -0.319 176.603 176.870 0.087 0.000 1.006 35 L CA -0.259 54.674 54.840 0.156 0.000 0.836 35 L CB 0.840 42.877 42.059 -0.035 0.000 1.221 35 L HN 0.463 nan 8.230 nan 0.000 0.418 36 R N 4.715 125.260 120.500 0.075 0.000 2.207 36 R HA 0.588 4.928 4.340 -0.000 0.000 0.334 36 R C -1.211 175.100 176.300 0.019 0.000 1.013 36 R CA -0.667 55.460 56.100 0.045 0.000 0.858 36 R CB 1.011 31.334 30.300 0.038 0.000 1.094 36 R HN 0.434 nan 8.270 nan 0.000 0.457 37 L N 4.468 125.707 121.223 0.026 0.000 2.334 37 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 37 L C -0.839 176.026 176.870 -0.008 0.000 1.014 37 L CA -0.724 54.121 54.840 0.009 0.000 0.815 37 L CB 1.736 43.855 42.059 0.101 0.000 1.268 37 L HN 0.452 nan 8.230 nan 0.000 0.428 38 I N 2.445 122.975 120.570 -0.066 0.000 2.647 38 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 38 I C -0.966 175.136 176.117 -0.026 0.000 1.078 38 I CA -0.604 60.667 61.300 -0.048 0.000 1.048 38 I CB 2.098 40.052 38.000 -0.077 0.000 1.239 38 I HN 0.412 nan 8.210 nan 0.000 0.421 39 D N 4.119 124.564 120.400 0.076 0.000 2.402 39 D HA 0.564 5.204 4.640 -0.000 0.000 0.252 39 D C 0.445 176.822 176.300 0.128 0.000 1.294 39 D CA 0.753 54.879 54.000 0.210 0.000 0.948 39 D CB 1.021 41.992 40.800 0.284 0.000 1.202 39 D HN 0.828 nan 8.370 nan 0.000 0.561 40 G N 3.098 111.975 108.800 0.127 0.000 2.556 40 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.283 40 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.283 40 G C 0.977 175.894 174.900 0.028 0.000 1.177 40 G CA 0.572 45.710 45.100 0.063 0.000 0.978 40 G HN 1.113 nan 8.290 nan 0.000 0.554 41 S N -0.253 115.454 115.700 0.013 0.000 2.650 41 S HA 0.521 4.991 4.470 -0.000 0.000 0.219 41 S C 0.786 175.388 174.600 0.003 0.000 0.960 41 S CA 1.098 59.300 58.200 0.004 0.000 0.925 41 S CB 0.098 63.297 63.200 -0.002 0.000 0.775 41 S HN 1.210 nan 8.310 nan 0.000 0.525 42 S N 1.850 117.556 115.700 0.009 0.000 2.537 42 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 42 S C -0.238 174.362 174.600 -0.000 0.000 1.092 42 S CA -0.686 57.516 58.200 0.003 0.000 1.048 42 S CB 1.806 65.011 63.200 0.009 0.000 1.053 42 S HN 0.622 nan 8.310 nan 0.000 0.501 43 S N 0.170 115.861 115.700 -0.015 0.000 2.618 43 S HA 0.859 5.329 4.470 -0.000 0.000 0.277 43 S C -1.219 173.357 174.600 -0.040 0.000 1.138 43 S CA -0.841 57.348 58.200 -0.019 0.000 0.844 43 S CB 1.639 64.832 63.200 -0.012 0.000 1.127 43 S HN 0.779 nan 8.310 nan 0.000 0.474 44 V N 0.700 120.595 119.914 -0.033 0.000 2.932 44 V HA 0.667 4.787 4.120 -0.000 0.000 0.307 44 V C -1.059 175.044 176.094 0.016 0.000 1.147 44 V CA -0.206 62.067 62.300 -0.045 0.000 0.951 44 V CB 2.322 34.051 31.823 -0.157 0.000 1.031 44 V HN 1.137 nan 8.190 nan 0.000 0.426 45 T N 5.522 120.090 114.554 0.024 0.000 2.767 45 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 45 T C -0.475 174.270 174.700 0.074 0.000 0.963 45 T CA -0.081 62.047 62.100 0.047 0.000 1.019 45 T CB 0.334 69.224 68.868 0.036 0.000 0.923 45 T HN 0.806 nan 8.240 nan 0.000 0.468 46 C N 3.525 122.881 119.300 0.094 0.000 2.322 46 C HA 0.432 4.892 4.460 -0.000 0.000 0.324 46 C C 0.392 175.436 174.990 0.091 0.000 1.284 46 C CA -1.185 57.899 59.018 0.111 0.000 1.606 46 C CB 0.645 28.459 27.740 0.124 0.000 2.251 46 C HN 0.778 nan 8.230 nan 0.000 0.502 47 D N 2.509 122.959 120.400 0.082 0.000 2.380 47 D HA 0.221 4.860 4.640 -0.000 0.000 0.230 47 D C -0.409 175.935 176.300 0.072 0.000 1.154 47 D CA -0.014 54.031 54.000 0.076 0.000 0.859 47 D CB 1.193 42.029 40.800 0.059 0.000 1.045 47 D HN 0.358 nan 8.370 nan 0.000 0.495 48 V N 5.098 125.071 119.914 0.098 0.000 2.221 48 V HA 0.044 4.164 4.120 -0.000 0.000 0.258 48 V C 1.653 177.802 176.094 0.090 0.000 1.179 48 V CA -0.197 62.158 62.300 0.092 0.000 1.022 48 V CB 0.253 32.162 31.823 0.144 0.000 1.228 48 V HN 0.563 nan 8.190 nan 0.000 0.487 49 T N 1.769 116.358 114.554 0.059 0.000 2.881 49 T HA -0.024 4.326 4.350 -0.000 0.000 0.270 49 T C 0.658 175.383 174.700 0.041 0.000 1.068 49 T CA 1.046 63.173 62.100 0.046 0.000 1.131 49 T CB 0.084 68.972 68.868 0.035 0.000 0.871 49 T HN 0.393 nan 8.240 nan 0.000 0.479 50 V N 1.283 121.223 119.914 0.043 0.000 2.709 50 V HA 0.381 4.501 4.120 -0.000 0.000 0.308 50 V C -0.331 175.792 176.094 0.049 0.000 1.062 50 V CA -1.162 61.160 62.300 0.036 0.000 0.901 50 V CB 2.334 34.171 31.823 0.024 0.000 1.003 50 V HN -0.073 nan 8.190 nan 0.000 0.425 51 V N 6.242 126.186 119.914 0.050 0.000 2.389 51 V HA 0.350 4.470 4.120 -0.000 0.000 0.264 51 V C 0.064 176.183 176.094 0.041 0.000 1.049 51 V CA 0.105 62.443 62.300 0.063 0.000 0.932 51 V CB 0.693 32.550 31.823 0.056 0.000 1.011 51 V HN 0.590 nan 8.190 nan 0.000 0.475 52 L N 7.217 128.462 121.223 0.036 0.000 2.332 52 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 52 L C -1.815 175.067 176.870 0.019 0.000 1.016 52 L CA -1.964 52.889 54.840 0.021 0.000 0.809 52 L CB 1.918 43.984 42.059 0.012 0.000 1.280 52 L HN 0.427 nan 8.230 nan 0.000 0.447 53 P HA 0.082 nan 4.420 nan 0.000 0.268 53 P C 0.023 177.327 177.300 0.007 0.000 1.208 53 P CA 0.798 63.904 63.100 0.010 0.000 0.777 53 P CB 0.306 32.010 31.700 0.007 0.000 0.875 54 D N -1.575 118.829 120.400 0.007 0.000 2.870 54 D HA -0.116 4.524 4.640 -0.000 0.000 0.228 54 D C -0.078 176.222 176.300 -0.001 0.000 1.147 54 D CA 0.787 54.789 54.000 0.003 0.000 0.757 54 D CB -2.082 38.717 40.800 -0.001 0.000 1.091 54 D HN 0.564 nan 8.370 nan 0.000 0.429 55 V N -1.236 118.680 119.914 0.004 0.000 2.357 55 V HA 0.736 4.856 4.120 -0.000 0.000 0.281 55 V C -0.132 175.966 176.094 0.005 0.000 1.015 55 V CA 0.274 62.568 62.300 -0.010 0.000 0.827 55 V CB 1.477 33.285 31.823 -0.025 0.000 1.018 55 V HN 0.954 nan 8.190 nan 0.000 0.432 56 S N 7.377 123.078 115.700 0.001 0.000 2.422 56 S HA 0.732 5.201 4.470 -0.000 0.000 0.308 56 S C -0.483 174.117 174.600 -0.000 0.000 1.097 56 S CA -0.545 57.665 58.200 0.017 0.000 1.099 56 S CB 0.289 63.498 63.200 0.014 0.000 0.976 56 S HN 0.742 nan 8.310 nan 0.000 0.471 57 I N 4.136 124.718 120.570 0.020 0.000 2.493 57 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 57 I C -0.065 176.075 176.117 0.038 0.000 0.998 57 I CA -0.632 60.659 61.300 -0.015 0.000 1.137 57 I CB 2.009 39.922 38.000 -0.145 0.000 1.310 57 I HN 0.550 nan 8.210 nan 0.000 0.445 58 Q N 5.294 125.093 119.800 -0.002 0.000 2.359 58 Q HA 0.331 4.671 4.340 -0.000 0.000 0.274 58 Q C -0.999 174.967 176.000 -0.057 0.000 1.074 58 Q CA -0.931 54.864 55.803 -0.014 0.000 0.810 58 Q CB 2.496 31.225 28.738 -0.015 0.000 1.342 58 Q HN 0.502 nan 8.270 nan 0.000 0.427 59 K N 2.034 122.364 120.400 -0.117 0.000 2.527 59 K HA -0.113 4.207 4.320 -0.000 0.000 0.278 59 K C -0.575 175.887 176.600 -0.229 0.000 0.981 59 K CA 1.281 57.420 56.287 -0.247 0.000 1.009 59 K CB 0.034 32.243 32.500 -0.485 0.000 0.895 59 K HN 0.944 nan 8.250 nan 0.000 0.493 60 H N -0.935 118.065 119.070 -0.117 0.000 3.641 60 H HA -0.227 4.329 4.556 0.000 0.000 0.193 60 H C -0.326 174.881 175.328 -0.201 0.000 1.013 60 H CA 0.986 56.934 56.048 -0.168 0.000 1.212 60 H CB -1.058 28.651 29.762 -0.089 0.000 1.089 60 H HN 0.791 nan 8.280 nan 0.000 0.339 61 E N 0.756 120.922 120.200 -0.057 0.000 2.283 61 E HA 0.286 4.636 4.350 -0.000 0.000 0.267 61 E C -0.563 175.937 176.600 -0.166 0.000 1.045 61 E CA -0.877 55.498 56.400 -0.041 0.000 0.884 61 E CB 0.996 30.705 29.700 0.015 0.000 1.106 61 E HN 0.215 nan 8.360 nan 0.000 0.408 62 W N 1.678 122.973 121.300 -0.009 0.000 2.351 62 W HA 0.414 5.073 4.660 -0.001 0.000 0.311 62 W C -0.584 175.900 176.519 -0.058 0.000 1.168 62 W CA -0.469 56.856 57.345 -0.034 0.000 1.200 62 W CB 0.904 30.331 29.460 -0.056 0.000 1.221 62 W HN 0.305 nan 8.180 nan 0.000 0.519 63 L N 3.145 124.455 121.223 0.144 0.000 2.370 63 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 63 L C -0.590 176.288 176.870 0.013 0.000 1.002 63 L CA -1.167 53.694 54.840 0.035 0.000 0.818 63 L CB 1.918 43.949 42.059 -0.048 0.000 1.325 63 L HN 0.341 nan 8.230 nan 0.000 0.418 64 N N 2.171 120.841 118.700 -0.050 0.000 2.426 64 N HA 0.529 5.268 4.740 -0.000 0.000 0.275 64 N C -1.114 174.278 175.510 -0.197 0.000 1.019 64 N CA -0.477 52.511 53.050 -0.103 0.000 0.941 64 N CB 1.362 39.807 38.487 -0.071 0.000 1.123 64 N HN 0.265 nan 8.380 nan 0.000 0.486 65 I N 2.468 122.804 120.570 -0.390 0.000 2.433 65 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 65 I C -0.327 175.475 176.117 -0.525 0.000 1.001 65 I CA -0.877 60.109 61.300 -0.524 0.000 1.119 65 I CB 1.528 38.959 38.000 -0.948 0.000 1.289 65 I HN 0.182 nan 8.210 nan 0.000 0.438 66 V N 5.125 124.864 119.914 -0.291 0.000 2.417 66 V HA 0.932 5.052 4.120 -0.000 0.000 0.291 66 V C 0.421 176.440 176.094 -0.125 0.000 1.024 66 V CA -0.188 62.001 62.300 -0.186 0.000 0.861 66 V CB 1.490 33.254 31.823 -0.097 0.000 0.985 66 V HN 1.028 nan 8.190 nan 0.000 0.436 67 G N 4.574 113.345 108.800 -0.048 0.000 2.606 67 G HA2 0.591 4.551 3.960 -0.000 0.000 0.300 67 G HA3 0.591 4.551 3.960 -0.000 0.000 0.300 67 G C -1.614 173.337 174.900 0.084 0.000 1.360 67 G CA -0.923 44.193 45.100 0.028 0.000 0.783 67 G HN 0.465 nan 8.290 nan 0.000 0.484 68 R N 0.258 120.808 120.500 0.084 0.000 2.562 68 R HA 0.381 4.721 4.340 -0.000 0.000 0.298 68 R C -0.313 176.040 176.300 0.088 0.000 0.961 68 R CA -0.836 55.310 56.100 0.077 0.000 0.881 68 R CB 2.350 32.679 30.300 0.049 0.000 1.159 68 R HN 0.524 nan 8.270 nan 0.000 0.450 69 K N 2.438 122.885 120.400 0.079 0.000 2.368 69 K HA 0.001 4.321 4.320 -0.000 0.000 0.282 69 K C 0.791 177.417 176.600 0.043 0.000 1.035 69 K CA 0.207 56.531 56.287 0.061 0.000 0.973 69 K CB 0.836 33.360 32.500 0.041 0.000 0.957 69 K HN 0.484 nan 8.250 nan 0.000 0.474 70 R N 2.241 122.765 120.500 0.039 0.000 2.105 70 R HA -0.009 4.330 4.340 -0.000 0.000 0.214 70 R C 0.054 176.366 176.300 0.021 0.000 1.091 70 R CA 1.097 57.215 56.100 0.030 0.000 1.007 70 R CB 0.362 30.681 30.300 0.032 0.000 0.912 70 R HN 0.886 nan 8.270 nan 0.000 0.450 71 Q N -1.181 118.629 119.800 0.017 0.000 2.907 71 Q HA 0.199 4.539 4.340 -0.000 0.000 0.310 71 Q C -1.756 174.246 176.000 0.003 0.000 0.861 71 Q CA -1.061 54.748 55.803 0.010 0.000 0.769 71 Q CB 0.404 29.148 28.738 0.010 0.000 1.465 71 Q HN -0.181 nan 8.270 nan 0.000 0.449 72 D N 0.447 120.846 120.400 -0.001 0.000 2.525 72 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 72 D C 1.186 177.480 176.300 -0.011 0.000 1.137 72 D CA 2.552 56.547 54.000 -0.009 0.000 0.868 72 D CB 0.454 41.249 40.800 -0.008 0.000 1.180 72 D HN 0.899 nan 8.370 nan 0.000 0.465 73 G N 1.522 110.308 108.800 -0.024 0.000 2.189 73 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 73 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 73 G C 0.313 175.206 174.900 -0.011 0.000 0.975 73 G CA 0.157 45.242 45.100 -0.024 0.000 0.644 73 G HN 0.521 nan 8.290 nan 0.000 0.537 74 I N -0.033 120.537 120.570 -0.001 0.000 2.534 74 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 74 I C -0.535 175.608 176.117 0.043 0.000 1.077 74 I CA -1.087 60.227 61.300 0.024 0.000 1.051 74 I CB 2.431 40.446 38.000 0.026 0.000 1.234 74 I HN -0.112 nan 8.210 nan 0.000 0.425 75 V N 4.591 124.553 119.914 0.080 0.000 2.540 75 V HA 0.332 4.451 4.120 -0.000 0.000 0.302 75 V C -0.619 175.542 176.094 0.111 0.000 1.035 75 V CA -0.703 61.673 62.300 0.126 0.000 0.873 75 V CB 2.299 34.279 31.823 0.262 0.000 0.992 75 V HN 0.584 nan 8.190 nan 0.000 0.428 76 D N 3.469 123.921 120.400 0.087 0.000 2.316 76 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 76 D C -0.098 176.238 176.300 0.059 0.000 1.171 76 D CA 0.072 54.111 54.000 0.064 0.000 0.856 76 D CB 2.046 42.874 40.800 0.048 0.000 1.090 76 D HN 0.220 nan 8.370 nan 0.000 0.476 77 V N 3.833 123.774 119.914 0.046 0.000 2.686 77 V HA 0.067 4.186 4.120 -0.000 0.000 0.295 77 V C 1.535 177.628 176.094 -0.000 0.000 1.055 77 V CA -0.006 62.301 62.300 0.012 0.000 1.050 77 V CB 1.406 33.225 31.823 -0.007 0.000 0.984 77 V HN 0.482 nan 8.190 nan 0.000 0.482 78 L N 3.884 125.095 121.223 -0.020 0.000 2.547 78 L HA 0.421 4.761 4.340 -0.000 0.000 0.218 78 L C -0.067 176.784 176.870 -0.032 0.000 1.048 78 L CA 0.547 55.376 54.840 -0.018 0.000 0.859 78 L CB 0.471 42.522 42.059 -0.015 0.000 1.128 78 L HN 0.463 nan 8.230 nan 0.000 0.483 79 L N -0.328 120.862 121.223 -0.056 0.000 2.556 79 L HA 0.564 4.904 4.340 -0.000 0.000 0.257 79 L C -1.720 175.094 176.870 -0.094 0.000 0.955 79 L CA -0.311 54.492 54.840 -0.061 0.000 0.850 79 L CB 2.224 44.252 42.059 -0.052 0.000 1.398 79 L HN -0.139 nan 8.230 nan 0.000 0.412 80 I N 4.254 124.772 120.570 -0.086 0.000 2.466 80 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 80 I C -0.644 175.425 176.117 -0.079 0.000 1.026 80 I CA -0.767 60.470 61.300 -0.105 0.000 1.078 80 I CB 1.686 39.614 38.000 -0.120 0.000 1.249 80 I HN 0.457 nan 8.210 nan 0.000 0.429 81 R N 3.284 123.739 120.500 -0.076 0.000 2.686 81 R HA 0.459 4.799 4.340 -0.000 0.000 0.286 81 R C -0.546 175.730 176.300 -0.041 0.000 0.969 81 R CA -0.836 55.234 56.100 -0.050 0.000 0.898 81 R CB 2.231 32.506 30.300 -0.042 0.000 1.183 81 R HN 0.611 nan 8.270 nan 0.000 0.456 82 S N 0.452 116.137 115.700 -0.025 0.000 2.572 82 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 82 S C 0.473 175.074 174.600 0.002 0.000 1.341 82 S CA 0.069 58.265 58.200 -0.007 0.000 1.043 82 S CB 0.647 63.847 63.200 -0.001 0.000 0.887 82 S HN 0.653 nan 8.310 nan 0.000 0.516 83 A N 4.266 127.103 122.820 0.028 0.000 2.616 83 A HA 0.402 4.721 4.320 -0.000 0.000 0.294 83 A C 0.223 177.829 177.584 0.037 0.000 1.091 83 A CA -0.396 51.651 52.037 0.018 0.000 0.971 83 A CB -0.083 18.925 19.000 0.013 0.000 1.222 83 A HN 0.858 nan 8.150 nan 0.000 0.521 84 V N 0.728 120.669 119.914 0.045 0.000 2.720 84 V HA 0.370 4.490 4.120 -0.000 0.000 0.307 84 V C 1.392 177.498 176.094 0.020 0.000 1.071 84 V CA 2.101 64.432 62.300 0.052 0.000 1.199 84 V CB 0.367 32.214 31.823 0.041 0.000 0.900 84 V HN 1.809 nan 8.190 nan 0.000 0.494 85 G N 4.761 113.571 108.800 0.017 0.000 2.184 85 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 85 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 85 G C 0.283 175.155 174.900 -0.046 0.000 0.975 85 G CA 0.326 45.421 45.100 -0.009 0.000 0.642 85 G HN 1.411 nan 8.290 nan 0.000 0.536 86 I N 0.949 121.469 120.570 -0.084 0.000 2.775 86 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 86 I C 0.491 176.515 176.117 -0.156 0.000 1.203 86 I CA -0.394 60.825 61.300 -0.134 0.000 1.433 86 I CB 0.424 38.285 38.000 -0.232 0.000 1.354 86 I HN 0.169 nan 8.210 nan 0.000 0.579 87 N N 7.488 126.135 118.700 -0.088 0.000 2.439 87 N HA 0.112 4.852 4.740 -0.000 0.000 0.243 87 N C 0.636 176.103 175.510 -0.072 0.000 1.088 87 N CA -0.003 53.005 53.050 -0.070 0.000 0.940 87 N CB 0.714 39.189 38.487 -0.019 0.000 1.180 87 N HN 0.731 nan 8.380 nan 0.000 0.505 88 L N 4.623 125.747 121.223 -0.165 0.000 2.017 88 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 88 L C -0.633 176.225 176.870 -0.020 0.000 1.073 88 L CA 1.162 55.894 54.840 -0.179 0.000 0.745 88 L CB -1.159 40.675 42.059 -0.375 0.000 0.894 88 L HN 0.414 nan 8.230 nan 0.000 0.432 89 P HA -0.130 nan 4.420 nan 0.000 0.216 89 P C 1.426 178.745 177.300 0.032 0.000 1.153 89 P CA 1.185 64.283 63.100 -0.003 0.000 0.848 89 P CB -0.056 31.634 31.700 -0.017 0.000 0.787 90 R N -1.499 119.021 120.500 0.034 0.000 2.096 90 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 90 R C 2.397 178.741 176.300 0.073 0.000 1.127 90 R CA 1.335 57.460 56.100 0.041 0.000 0.968 90 R CB -1.393 28.925 30.300 0.030 0.000 0.861 90 R HN 0.303 nan 8.270 nan 0.000 0.440 91 Y N 2.044 122.337 120.300 -0.011 0.000 2.165 91 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 91 Y C 2.294 178.256 175.900 0.103 0.000 1.155 91 Y CA 1.612 59.724 58.100 0.019 0.000 1.164 91 Y CB -0.101 38.351 38.460 -0.013 0.000 0.978 91 Y HN -0.105 nan 8.280 nan 0.000 0.513 92 R N -0.119 120.475 120.500 0.157 0.000 2.075 92 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 92 R C 2.296 178.671 176.300 0.125 0.000 1.126 92 R CA 1.855 58.081 56.100 0.210 0.000 0.963 92 R CB -0.393 29.968 30.300 0.103 0.000 0.858 92 R HN 0.511 nan 8.270 nan 0.000 0.435 93 Q N 0.170 119.996 119.800 0.043 0.000 2.084 93 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 93 Q C 2.152 178.140 176.000 -0.020 0.000 0.978 93 Q CA 1.522 57.337 55.803 0.020 0.000 0.844 93 Q CB -0.063 28.680 28.738 0.008 0.000 0.898 93 Q HN 0.350 nan 8.270 nan 0.000 0.426 94 M N -0.302 119.256 119.600 -0.069 0.000 2.132 94 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 94 M C 2.216 178.410 176.300 -0.176 0.000 1.065 94 M CA 1.057 56.291 55.300 -0.110 0.000 1.122 94 M CB -0.174 32.358 32.600 -0.113 0.000 1.365 94 M HN 0.055 nan 8.290 nan 0.000 0.411 95 V N -0.426 119.309 119.914 -0.298 0.000 2.295 95 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 95 V C 2.346 178.298 176.094 -0.237 0.000 1.049 95 V CA 2.067 64.127 62.300 -0.400 0.000 1.024 95 V CB -0.652 30.710 31.823 -0.768 0.000 0.648 95 V HN 0.418 nan 8.190 nan 0.000 0.447 96 S N -0.672 114.993 115.700 -0.058 0.000 2.399 96 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 96 S C 1.992 176.587 174.600 -0.008 0.000 1.022 96 S CA 1.509 59.734 58.200 0.042 0.000 0.983 96 S CB -0.252 63.041 63.200 0.155 0.000 0.803 96 S HN 0.627 nan 8.310 nan 0.000 0.480 97 E N 1.621 121.803 120.200 -0.030 0.000 2.106 97 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 97 E C 2.109 178.684 176.600 -0.041 0.000 0.984 97 E CA 1.155 57.538 56.400 -0.029 0.000 0.806 97 E CB -0.052 29.629 29.700 -0.031 0.000 0.750 97 E HN 0.395 nan 8.360 nan 0.000 0.458 98 R N -0.219 120.241 120.500 -0.068 0.000 2.092 98 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 98 R C 2.452 178.716 176.300 -0.060 0.000 1.119 98 R CA 1.485 57.545 56.100 -0.068 0.000 0.970 98 R CB -0.210 30.035 30.300 -0.092 0.000 0.864 98 R HN 0.308 nan 8.270 nan 0.000 0.440 99 Q N 0.476 120.235 119.800 -0.069 0.000 2.297 99 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 99 Q C 1.579 177.566 176.000 -0.022 0.000 0.962 99 Q CA 0.897 56.670 55.803 -0.050 0.000 0.879 99 Q CB 0.127 28.832 28.738 -0.056 0.000 0.947 99 Q HN 0.287 nan 8.270 nan 0.000 0.462 100 K N -0.117 120.274 120.400 -0.016 0.000 2.283 100 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 100 K C 1.948 178.542 176.600 -0.010 0.000 1.048 100 K CA 0.691 56.974 56.287 -0.006 0.000 0.948 100 K CB -0.002 32.496 32.500 -0.004 0.000 0.742 100 K HN 0.224 nan 8.250 nan 0.000 0.458 101 C N 1.263 120.553 119.300 -0.017 0.000 2.440 101 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 101 C C 1.252 176.234 174.990 -0.013 0.000 1.295 101 C CA 1.240 60.248 59.018 -0.016 0.000 1.738 101 C CB -0.887 26.840 27.740 -0.021 0.000 1.987 101 C HN 0.691 nan 8.230 nan 0.000 0.492 102 D N 0.000 120.392 120.400 -0.014 0.000 6.856 102 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 102 D CA 0.000 nan 54.000 nan 0.000 0.868 102 D CB 0.000 nan 40.800 nan 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683