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 1brs_1_E DATA FIRST_RESID 2 DATA SEQUENCE KAVINGEQIR SISDLHQTLK KELALPEYYG ENLDALWDAL TGWVEYPLVL DATA SEQUENCE EWRQFEQSKQ LTXXGAESVL QVFREAKAEG ADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3 A N 2.923 125.725 122.820 -0.029 0.000 2.331 3 A HA 0.651 4.968 4.320 -0.004 0.000 0.283 3 A C -0.749 176.786 177.584 -0.082 0.000 1.142 3 A CA -0.450 51.554 52.037 -0.055 0.000 0.812 3 A CB 1.058 20.028 19.000 -0.050 0.000 1.074 3 A HN 0.333 nan 8.150 nan 0.000 0.497 4 V N 3.940 123.795 119.914 -0.098 0.000 2.525 4 V HA 0.322 4.440 4.120 -0.004 0.000 0.299 4 V C -0.532 175.461 176.094 -0.168 0.000 1.034 4 V CA -0.129 62.106 62.300 -0.108 0.000 0.863 4 V CB 1.507 33.294 31.823 -0.061 0.000 0.999 4 V HN 0.748 nan 8.190 nan 0.000 0.423 5 I N 4.615 125.032 120.570 -0.256 0.000 2.307 5 I HA 0.369 4.536 4.170 -0.004 0.000 0.289 5 I C 0.092 176.086 176.117 -0.205 0.000 1.021 5 I CA -0.329 60.743 61.300 -0.380 0.000 1.224 5 I CB 0.978 38.430 38.000 -0.914 0.000 1.376 5 I HN 0.538 nan 8.210 nan 0.000 0.470 6 N N 6.256 124.884 118.700 -0.119 0.000 2.663 6 N HA 0.079 4.817 4.740 -0.004 0.000 0.250 6 N C 1.250 176.763 175.510 0.005 0.000 1.129 6 N CA 0.000 53.035 53.050 -0.026 0.000 0.995 6 N CB 1.588 40.061 38.487 -0.023 0.000 1.324 6 N HN 0.884 nan 8.380 nan 0.000 0.512 7 G N 1.783 110.642 108.800 0.099 0.000 2.547 7 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.221 7 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.221 7 G C 1.212 176.166 174.900 0.089 0.000 1.140 7 G CA 0.654 45.866 45.100 0.187 0.000 0.760 7 G HN 0.507 nan 8.290 nan 0.000 0.583 8 E N -0.425 119.811 120.200 0.061 0.000 2.268 8 E HA -0.076 4.272 4.350 -0.004 0.000 0.195 8 E C 2.222 178.833 176.600 0.018 0.000 0.995 8 E CA 0.619 57.039 56.400 0.033 0.000 0.836 8 E CB 0.126 29.844 29.700 0.030 0.000 0.763 8 E HN 0.368 nan 8.360 nan 0.000 0.491 9 Q N -0.251 119.557 119.800 0.013 0.000 2.319 9 Q HA 0.103 4.441 4.340 -0.004 0.000 0.202 9 Q C 0.156 176.155 176.000 -0.002 0.000 0.896 9 Q CA 0.017 55.821 55.803 0.002 0.000 0.942 9 Q CB 0.748 29.483 28.738 -0.005 0.000 1.083 9 Q HN 0.238 nan 8.270 nan 0.000 0.510 10 I N 2.764 123.336 120.570 0.003 0.000 2.517 10 I HA -0.021 4.147 4.170 -0.004 0.000 0.285 10 I C 1.473 177.594 176.117 0.007 0.000 1.106 10 I CA 0.475 61.774 61.300 -0.001 0.000 1.402 10 I CB 0.755 38.759 38.000 0.008 0.000 1.399 10 I HN 0.169 nan 8.210 nan 0.000 0.535 11 R N 3.983 124.487 120.500 0.007 0.000 2.254 11 R HA 0.131 4.469 4.340 -0.004 0.000 0.195 11 R C 0.408 176.717 176.300 0.015 0.000 0.957 11 R CA 0.093 56.199 56.100 0.010 0.000 1.024 11 R CB 0.067 30.372 30.300 0.009 0.000 0.952 11 R HN 0.709 nan 8.270 nan 0.000 0.484 12 S N -0.958 114.755 115.700 0.023 0.000 2.683 12 S HA 0.186 4.654 4.470 -0.004 0.000 0.269 12 S C 0.289 174.919 174.600 0.050 0.000 1.165 12 S CA -0.899 57.321 58.200 0.033 0.000 0.840 12 S CB 0.654 63.875 63.200 0.035 0.000 1.169 12 S HN -0.042 nan 8.310 nan 0.000 0.490 13 I N 1.744 122.356 120.570 0.070 0.000 2.315 13 I HA 0.015 4.183 4.170 -0.004 0.000 0.248 13 I C 2.293 178.514 176.117 0.172 0.000 1.117 13 I CA 1.767 63.134 61.300 0.111 0.000 1.404 13 I CB -0.704 37.379 38.000 0.139 0.000 1.071 13 I HN 0.726 nan 8.210 nan 0.000 0.419 14 S N 0.172 115.958 115.700 0.142 0.000 2.370 14 S HA -0.243 4.225 4.470 -0.004 0.000 0.226 14 S C 1.896 176.575 174.600 0.131 0.000 1.033 14 S CA 1.653 59.940 58.200 0.145 0.000 1.011 14 S CB -0.501 62.744 63.200 0.076 0.000 0.852 14 S HN 0.568 nan 8.310 nan 0.000 0.457 15 D N 0.656 121.101 120.400 0.076 0.000 2.104 15 D HA -0.127 4.511 4.640 -0.004 0.000 0.194 15 D C 2.002 178.315 176.300 0.022 0.000 0.994 15 D CA 0.997 55.022 54.000 0.042 0.000 0.830 15 D CB -0.114 40.700 40.800 0.022 0.000 0.959 15 D HN 0.219 nan 8.370 nan 0.000 0.452 16 L N 1.149 122.377 121.223 0.009 0.000 2.017 16 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 16 L C 2.322 179.146 176.870 -0.077 0.000 1.073 16 L CA 1.813 56.610 54.840 -0.072 0.000 0.745 16 L CB -0.939 41.071 42.059 -0.081 0.000 0.894 16 L HN 0.144 nan 8.230 nan 0.000 0.432 17 H N -0.498 118.637 119.070 0.108 0.000 2.321 17 H HA -0.150 4.404 4.556 -0.004 0.000 0.300 17 H C 2.201 177.641 175.328 0.188 0.000 1.087 17 H CA 2.158 58.332 56.048 0.210 0.000 1.319 17 H CB -0.393 29.497 29.762 0.213 0.000 1.379 17 H HN 0.591 nan 8.280 nan 0.000 0.501 18 Q N 0.845 120.782 119.800 0.227 0.000 2.135 18 Q HA -0.144 4.194 4.340 -0.004 0.000 0.204 18 Q C 2.449 178.480 176.000 0.052 0.000 0.981 18 Q CA 2.099 57.980 55.803 0.130 0.000 0.856 18 Q CB -1.345 27.441 28.738 0.081 0.000 0.902 18 Q HN 0.514 nan 8.270 nan 0.000 0.425 19 T N 0.932 115.492 114.554 0.010 0.000 2.737 19 T HA 0.008 4.356 4.350 -0.004 0.000 0.265 19 T C 2.068 176.724 174.700 -0.073 0.000 1.038 19 T CA 1.183 63.253 62.100 -0.050 0.000 1.144 19 T CB -0.273 68.537 68.868 -0.096 0.000 0.866 19 T HN 0.481 nan 8.240 nan 0.000 0.434 20 L N 0.946 122.128 121.223 -0.070 0.000 2.042 20 L HA -0.142 4.196 4.340 -0.004 0.000 0.210 20 L C 2.707 179.495 176.870 -0.136 0.000 1.076 20 L CA 1.432 56.222 54.840 -0.085 0.000 0.749 20 L CB -0.535 41.505 42.059 -0.031 0.000 0.893 20 L HN 0.230 nan 8.230 nan 0.000 0.432 21 K N 0.724 121.039 120.400 -0.141 0.000 2.044 21 K HA -0.297 4.021 4.320 -0.004 0.000 0.210 21 K C 2.251 178.775 176.600 -0.127 0.000 1.049 21 K CA 2.032 58.192 56.287 -0.213 0.000 0.927 21 K CB 0.009 32.480 32.500 -0.048 0.000 0.713 21 K HN -0.011 nan 8.250 nan 0.000 0.443 22 K N 1.065 121.423 120.400 -0.070 0.000 2.002 22 K HA -0.127 4.191 4.320 -0.004 0.000 0.209 22 K C 1.947 178.514 176.600 -0.054 0.000 1.048 22 K CA 1.827 58.084 56.287 -0.051 0.000 0.930 22 K CB -0.145 32.333 32.500 -0.038 0.000 0.714 22 K HN 0.137 nan 8.250 nan 0.000 0.438 23 E N 0.221 120.382 120.200 -0.066 0.000 2.106 23 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 23 E C 1.757 178.326 176.600 -0.052 0.000 0.984 23 E CA 1.070 57.433 56.400 -0.063 0.000 0.806 23 E CB 0.043 29.692 29.700 -0.085 0.000 0.750 23 E HN 0.385 nan 8.360 nan 0.000 0.458 24 L N -0.304 120.883 121.223 -0.060 0.000 2.607 24 L HA 0.278 4.616 4.340 -0.004 0.000 0.228 24 L C 0.614 177.464 176.870 -0.033 0.000 1.123 24 L CA 0.113 54.928 54.840 -0.041 0.000 0.890 24 L CB 0.006 42.044 42.059 -0.036 0.000 1.103 24 L HN -0.056 nan 8.230 nan 0.000 0.468 25 A N 1.023 123.820 122.820 -0.038 0.000 2.667 25 A HA -0.191 4.127 4.320 -0.004 0.000 0.298 25 A C 0.273 177.896 177.584 0.065 0.000 1.483 25 A CA 0.378 52.424 52.037 0.015 0.000 0.738 25 A CB -2.266 16.762 19.000 0.047 0.000 1.067 25 A HN 0.330 nan 8.150 nan 0.000 0.451 26 L N 0.539 121.671 121.223 -0.151 0.000 2.466 26 L HA 0.365 4.703 4.340 -0.004 0.000 0.257 26 L C -1.253 175.269 176.870 -0.579 0.000 1.189 26 L CA -1.907 52.670 54.840 -0.438 0.000 0.813 26 L CB 0.169 41.807 42.059 -0.701 0.000 1.118 26 L HN 0.328 nan 8.230 nan 0.000 0.471 27 P HA -0.053 nan 4.420 nan 0.000 0.268 27 P C 0.028 176.871 177.300 -0.762 0.000 1.208 27 P CA -0.006 62.231 63.100 -1.439 0.000 0.777 27 P CB 0.730 30.828 31.700 -2.670 0.000 0.875 28 E N 2.052 121.965 120.200 -0.477 0.000 2.160 28 E HA -0.218 4.130 4.350 -0.004 0.000 0.195 28 E C 1.457 177.985 176.600 -0.120 0.000 0.991 28 E CA 1.649 57.938 56.400 -0.184 0.000 0.810 28 E CB -0.926 28.753 29.700 -0.035 0.000 0.742 28 E HN 0.617 nan 8.360 nan 0.000 0.466 29 Y N -1.611 118.641 120.300 -0.080 0.000 2.529 29 Y HA 0.127 4.674 4.550 -0.006 0.000 0.290 29 Y C 0.020 175.876 175.900 -0.075 0.000 1.177 29 Y CA -0.821 57.234 58.100 -0.073 0.000 1.305 29 Y CB -1.530 36.882 38.460 -0.080 0.000 1.047 29 Y HN -0.101 nan 8.280 nan 0.000 0.522 30 Y N 3.068 123.183 120.300 -0.309 0.000 2.921 30 Y HA 0.035 4.583 4.550 -0.004 0.000 0.366 30 Y C 1.569 177.426 175.900 -0.072 0.000 1.280 30 Y CA 0.254 58.220 58.100 -0.223 0.000 1.630 30 Y CB 0.601 38.901 38.460 -0.266 0.000 1.151 30 Y HN 0.356 nan 8.280 nan 0.000 0.552 31 G N 3.953 112.440 108.800 -0.522 0.000 2.679 31 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.212 31 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.212 31 G C 0.222 174.679 174.900 -0.737 0.000 1.137 31 G CA 0.395 45.197 45.100 -0.497 0.000 0.787 31 G HN 0.919 nan 8.290 nan 0.000 0.534 32 E N -0.537 118.805 120.200 -1.431 0.000 2.252 32 E HA -0.237 4.111 4.350 -0.004 0.000 0.218 32 E C -0.195 175.697 176.600 -1.180 0.000 1.253 32 E CA 0.662 56.345 56.400 -1.195 0.000 0.705 32 E CB -1.737 27.649 29.700 -0.523 0.000 1.172 32 E HN 0.884 nan 8.360 nan 0.000 0.369 33 N N -1.971 116.143 118.700 -0.976 0.000 2.927 33 N HA 0.359 5.097 4.740 -0.004 0.000 0.248 33 N C 0.250 175.709 175.510 -0.085 0.000 1.443 33 N CA -0.972 51.802 53.050 -0.461 0.000 0.870 33 N CB 0.409 38.743 38.487 -0.255 0.000 1.444 33 N HN -0.064 nan 8.380 nan 0.000 0.519 34 L N -0.568 120.705 121.223 0.084 0.000 2.141 34 L HA -0.048 4.290 4.340 -0.004 0.000 0.209 34 L C 0.925 177.896 176.870 0.169 0.000 1.094 34 L CA 1.227 56.178 54.840 0.186 0.000 0.763 34 L CB -0.426 41.724 42.059 0.151 0.000 0.908 34 L HN 0.641 nan 8.230 nan 0.000 0.437 35 D N 0.352 120.810 120.400 0.097 0.000 2.183 35 D HA -0.107 4.531 4.640 -0.004 0.000 0.203 35 D C 2.225 178.633 176.300 0.180 0.000 0.969 35 D CA 1.395 55.474 54.000 0.132 0.000 0.842 35 D CB 0.192 41.030 40.800 0.064 0.000 0.957 35 D HN 0.325 nan 8.370 nan 0.000 0.484 36 A N 1.012 123.891 122.820 0.099 0.000 1.930 36 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 36 A C 2.150 179.917 177.584 0.305 0.000 1.175 36 A CA 0.691 52.798 52.037 0.117 0.000 0.627 36 A CB -0.525 18.395 19.000 -0.132 0.000 0.815 36 A HN 0.182 nan 8.150 nan 0.000 0.443 37 L N -0.804 120.631 121.223 0.353 0.000 2.056 37 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 37 L C 2.269 179.243 176.870 0.172 0.000 1.078 37 L CA 1.946 56.977 54.840 0.318 0.000 0.749 37 L CB -0.688 41.565 42.059 0.323 0.000 0.901 37 L HN 0.705 nan 8.230 nan 0.000 0.433 38 W N 0.495 121.823 121.300 0.046 0.000 2.335 38 W HA -0.291 4.368 4.660 -0.001 0.000 0.311 38 W C 2.096 178.645 176.519 0.049 0.000 1.213 38 W CA 1.929 59.286 57.345 0.021 0.000 1.274 38 W CB -0.335 29.143 29.460 0.031 0.000 1.148 38 W HN 0.409 nan 8.180 nan 0.000 0.498 39 D N 0.474 120.924 120.400 0.082 0.000 2.104 39 D HA -0.194 4.444 4.640 -0.004 0.000 0.194 39 D C 2.370 178.653 176.300 -0.029 0.000 0.994 39 D CA 2.715 56.718 54.000 0.005 0.000 0.830 39 D CB -0.519 40.365 40.800 0.140 0.000 0.959 39 D HN 0.066 nan 8.370 nan 0.000 0.452 40 A N -0.108 122.718 122.820 0.010 0.000 1.933 40 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 40 A C 2.418 179.990 177.584 -0.019 0.000 1.175 40 A CA 1.190 53.222 52.037 -0.008 0.000 0.628 40 A CB -0.778 18.138 19.000 -0.139 0.000 0.814 40 A HN 0.383 nan 8.150 nan 0.000 0.444 41 L N -0.410 120.739 121.223 -0.125 0.000 2.156 41 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 41 L C 2.690 179.496 176.870 -0.105 0.000 1.095 41 L CA 1.666 56.438 54.840 -0.113 0.000 0.770 41 L CB -0.545 41.393 42.059 -0.202 0.000 0.914 41 L HN 0.622 nan 8.230 nan 0.000 0.439 42 T N -4.445 109.913 114.554 -0.327 0.000 3.081 42 T HA 0.161 4.509 4.350 -0.004 0.000 0.250 42 T C 1.143 175.774 174.700 -0.114 0.000 1.100 42 T CA 0.539 62.439 62.100 -0.332 0.000 1.038 42 T CB 0.495 68.921 68.868 -0.737 0.000 0.962 42 T HN 0.295 nan 8.240 nan 0.000 0.516 43 G N -0.643 108.143 108.800 -0.023 0.000 5.302 43 G HA2 0.390 4.348 3.960 -0.004 0.000 0.223 43 G HA3 0.390 4.348 3.960 -0.004 0.000 0.223 43 G C -0.090 174.931 174.900 0.202 0.000 0.832 43 G CA -0.299 44.842 45.100 0.068 0.000 0.714 43 G HN 0.342 nan 8.290 nan 0.000 0.444 44 W N 0.314 121.561 121.300 -0.087 0.000 5.075 44 W HA 0.123 4.784 4.660 0.001 0.000 0.157 44 W C 0.020 176.438 176.519 -0.168 0.000 1.039 44 W CA 0.964 58.250 57.345 -0.099 0.000 1.759 44 W CB 0.039 29.447 29.460 -0.087 0.000 0.514 44 W HN 0.293 nan 8.180 nan 0.000 1.081 45 V N 2.333 122.288 119.914 0.068 0.000 2.999 45 V HA 0.237 4.355 4.120 -0.004 0.000 0.307 45 V C 0.116 175.911 176.094 -0.498 0.000 1.084 45 V CA -0.017 62.175 62.300 -0.180 0.000 1.155 45 V CB 0.877 32.561 31.823 -0.231 0.000 0.975 45 V HN 0.210 nan 8.190 nan 0.000 0.490 46 E N 2.186 122.121 120.200 -0.441 0.000 2.301 46 E HA 0.372 4.719 4.350 -0.004 0.000 0.275 46 E C -1.533 174.735 176.600 -0.553 0.000 1.030 46 E CA -0.637 55.520 56.400 -0.405 0.000 0.852 46 E CB 0.846 30.410 29.700 -0.226 0.000 1.060 46 E HN 0.766 nan 8.360 nan 0.000 0.401 47 Y N 2.648 122.935 120.300 -0.021 0.000 2.487 47 Y HA 0.377 4.924 4.550 -0.003 0.000 0.337 47 Y C -1.740 174.153 175.900 -0.010 0.000 1.076 47 Y CA -2.514 55.582 58.100 -0.007 0.000 1.115 47 Y CB 0.755 39.210 38.460 -0.008 0.000 1.235 47 Y HN 0.551 nan 8.280 nan 0.000 0.468 48 P HA 0.302 nan 4.420 nan 0.000 0.274 48 P C -1.411 176.027 177.300 0.230 0.000 1.237 48 P CA -0.392 62.846 63.100 0.229 0.000 0.793 48 P CB 0.846 32.614 31.700 0.113 0.000 0.977 49 L N 1.660 123.069 121.223 0.309 0.000 2.386 49 L HA 0.570 4.907 4.340 -0.004 0.000 0.271 49 L C -1.362 175.600 176.870 0.153 0.000 0.993 49 L CA -0.694 54.282 54.840 0.227 0.000 0.819 49 L CB 2.225 44.489 42.059 0.343 0.000 1.294 49 L HN 0.096 nan 8.230 nan 0.000 0.414 50 V N 5.818 125.787 119.914 0.091 0.000 2.409 50 V HA 0.480 4.598 4.120 -0.004 0.000 0.290 50 V C -0.890 175.215 176.094 0.019 0.000 1.017 50 V CA -0.446 61.884 62.300 0.051 0.000 0.841 50 V CB 1.516 33.358 31.823 0.033 0.000 1.003 50 V HN 0.671 nan 8.190 nan 0.000 0.426 51 L N 4.644 125.865 121.223 -0.003 0.000 2.298 51 L HA 0.635 4.973 4.340 -0.004 0.000 0.284 51 L C -0.132 176.717 176.870 -0.035 0.000 1.013 51 L CA 0.002 54.797 54.840 -0.074 0.000 0.824 51 L CB 1.606 43.534 42.059 -0.219 0.000 1.221 51 L HN 0.815 nan 8.230 nan 0.000 0.418 52 E N 5.326 125.510 120.200 -0.027 0.000 2.092 52 E HA 0.152 4.500 4.350 -0.004 0.000 0.271 52 E C -1.704 174.939 176.600 0.071 0.000 0.919 52 E CA -0.650 55.769 56.400 0.031 0.000 0.760 52 E CB 0.717 30.429 29.700 0.020 0.000 1.106 52 E HN 0.638 nan 8.360 nan 0.000 0.408 53 W N 7.391 128.672 121.300 -0.032 0.000 2.288 53 W HA 0.331 4.989 4.660 -0.003 0.000 0.325 53 W C -0.691 175.865 176.519 0.062 0.000 1.019 53 W CA -1.012 56.348 57.345 0.025 0.000 1.403 53 W CB 0.558 30.079 29.460 0.102 0.000 1.226 53 W HN 0.612 nan 8.180 nan 0.000 0.391 54 R N 4.786 125.505 120.500 0.365 0.000 2.441 54 R HA 0.124 4.462 4.340 -0.004 0.000 0.284 54 R C 0.541 177.035 176.300 0.325 0.000 1.070 54 R CA -0.383 55.874 56.100 0.261 0.000 1.047 54 R CB 0.717 31.095 30.300 0.130 0.000 1.016 54 R HN 0.349 nan 8.270 nan 0.000 0.477 55 Q N 1.369 121.295 119.800 0.211 0.000 2.468 55 Q HA -0.272 4.066 4.340 -0.004 0.000 0.289 55 Q C 0.418 176.509 176.000 0.151 0.000 1.299 55 Q CA 0.622 56.516 55.803 0.152 0.000 0.838 55 Q CB -2.040 26.765 28.738 0.111 0.000 1.195 55 Q HN 0.759 nan 8.270 nan 0.000 0.456 56 F N 1.760 121.703 119.950 -0.012 0.000 2.045 56 F HA -0.340 4.185 4.527 -0.004 0.000 0.297 56 F C 2.018 177.718 175.800 -0.167 0.000 1.114 56 F CA 2.819 60.632 58.000 -0.311 0.000 1.207 56 F CB 0.051 38.747 39.000 -0.507 0.000 0.964 56 F HN 0.261 nan 8.300 nan 0.000 0.486 57 E N 0.030 120.234 120.200 0.007 0.000 2.108 57 E HA -0.330 4.018 4.350 -0.004 0.000 0.203 57 E C 2.404 178.944 176.600 -0.101 0.000 1.022 57 E CA 2.457 58.835 56.400 -0.038 0.000 0.823 57 E CB -1.106 28.616 29.700 0.036 0.000 0.744 57 E HN 0.692 nan 8.360 nan 0.000 0.456 58 Q N 0.662 120.429 119.800 -0.055 0.000 2.084 58 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 58 Q C 2.276 178.236 176.000 -0.067 0.000 0.978 58 Q CA 2.199 57.980 55.803 -0.037 0.000 0.844 58 Q CB -1.240 27.500 28.738 0.004 0.000 0.898 58 Q HN 0.508 nan 8.270 nan 0.000 0.426 59 S N 0.099 115.740 115.700 -0.099 0.000 2.368 59 S HA -0.087 4.380 4.470 -0.004 0.000 0.225 59 S C 2.386 176.866 174.600 -0.201 0.000 1.030 59 S CA 2.076 60.224 58.200 -0.086 0.000 0.999 59 S CB -0.659 62.603 63.200 0.102 0.000 0.844 59 S HN 0.914 nan 8.310 nan 0.000 0.459 60 K N 0.857 121.020 120.400 -0.395 0.000 2.020 60 K HA -0.115 4.203 4.320 -0.004 0.000 0.212 60 K C 2.751 179.270 176.600 -0.134 0.000 1.050 60 K CA 2.448 58.545 56.287 -0.316 0.000 0.929 60 K CB -2.099 30.221 32.500 -0.300 0.000 0.714 60 K HN 0.831 nan 8.250 nan 0.000 0.443 61 Q N -0.274 119.463 119.800 -0.104 0.000 2.002 61 Q HA 0.143 4.481 4.340 -0.004 0.000 0.204 61 Q C 2.920 178.898 176.000 -0.036 0.000 0.988 61 Q CA 3.261 59.033 55.803 -0.052 0.000 0.843 61 Q CB -1.621 27.095 28.738 -0.037 0.000 0.908 61 Q HN 1.253 nan 8.270 nan 0.000 0.420 62 L N 1.364 122.567 121.223 -0.034 0.000 2.079 62 L HA 0.094 4.432 4.340 -0.004 0.000 0.210 62 L C 2.314 179.180 176.870 -0.007 0.000 1.081 62 L CA 2.468 57.299 54.840 -0.014 0.000 0.752 62 L CB -2.021 40.034 42.059 -0.006 0.000 0.896 62 L HN 0.888 nan 8.230 nan 0.000 0.433 67 A N 0.512 123.345 122.820 0.022 0.000 1.978 67 A HA 0.070 4.388 4.320 -0.004 0.000 0.220 67 A C 1.964 179.622 177.584 0.123 0.000 1.170 67 A CA 2.605 54.661 52.037 0.031 0.000 0.636 67 A CB -0.432 18.346 19.000 -0.370 0.000 0.810 67 A HN 0.500 nan 8.150 nan 0.000 0.448 68 E N 0.230 120.513 120.200 0.140 0.000 2.110 68 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 68 E C 2.157 178.867 176.600 0.184 0.000 0.988 68 E CA 1.548 58.096 56.400 0.246 0.000 0.804 68 E CB -0.266 29.531 29.700 0.162 0.000 0.745 68 E HN 0.499 nan 8.360 nan 0.000 0.458 69 S N -0.854 114.943 115.700 0.162 0.000 2.368 69 S HA -0.107 4.361 4.470 -0.004 0.000 0.224 69 S C 1.966 176.701 174.600 0.226 0.000 1.029 69 S CA 1.025 59.319 58.200 0.157 0.000 0.988 69 S CB -0.206 63.076 63.200 0.137 0.000 0.838 69 S HN 0.147 nan 8.310 nan 0.000 0.462 70 V N 1.944 122.034 119.914 0.294 0.000 2.295 70 V HA -0.142 3.976 4.120 -0.004 0.000 0.246 70 V C 2.262 178.697 176.094 0.568 0.000 1.049 70 V CA 1.573 64.123 62.300 0.417 0.000 1.024 70 V CB -0.638 31.453 31.823 0.446 0.000 0.648 70 V HN 0.382 nan 8.190 nan 0.000 0.447 71 L N 0.185 121.708 121.223 0.499 0.000 2.042 71 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 71 L C 2.442 179.503 176.870 0.318 0.000 1.076 71 L CA 1.997 57.073 54.840 0.393 0.000 0.749 71 L CB -0.799 41.273 42.059 0.021 0.000 0.893 71 L HN 0.362 nan 8.230 nan 0.000 0.432 72 Q N -1.199 118.733 119.800 0.220 0.000 2.181 72 Q HA -0.181 4.157 4.340 -0.004 0.000 0.205 72 Q C 2.133 178.256 176.000 0.205 0.000 0.980 72 Q CA 1.893 57.794 55.803 0.162 0.000 0.862 72 Q CB -0.298 28.503 28.738 0.104 0.000 0.905 72 Q HN 0.501 nan 8.270 nan 0.000 0.429 73 V N -0.024 120.039 119.914 0.249 0.000 2.343 73 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 73 V C 1.749 177.995 176.094 0.254 0.000 1.051 73 V CA 1.711 64.158 62.300 0.246 0.000 1.036 73 V CB -0.586 31.365 31.823 0.213 0.000 0.654 73 V HN 0.280 nan 8.190 nan 0.000 0.451 74 F N 0.343 120.441 119.950 0.247 0.000 2.134 74 F HA -0.093 4.432 4.527 -0.004 0.000 0.299 74 F C 2.651 178.551 175.800 0.167 0.000 1.097 74 F CA 1.421 59.546 58.000 0.208 0.000 1.264 74 F CB -0.383 38.740 39.000 0.205 0.000 1.001 74 F HN -0.010 nan 8.300 nan 0.000 0.479 75 R N 0.529 121.221 120.500 0.321 0.000 2.075 75 R HA -0.125 4.213 4.340 -0.004 0.000 0.232 75 R C 1.957 178.364 176.300 0.179 0.000 1.126 75 R CA 1.542 57.758 56.100 0.194 0.000 0.963 75 R CB -0.825 29.550 30.300 0.125 0.000 0.858 75 R HN 0.435 nan 8.270 nan 0.000 0.435 76 E N 1.114 121.441 120.200 0.212 0.000 2.077 76 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 76 E C 2.111 178.935 176.600 0.373 0.000 0.989 76 E CA 1.176 57.717 56.400 0.234 0.000 0.800 76 E CB -0.188 29.613 29.700 0.168 0.000 0.746 76 E HN 0.311 nan 8.360 nan 0.000 0.452 77 A N 2.036 125.110 122.820 0.423 0.000 1.933 77 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 77 A C 2.124 179.760 177.584 0.086 0.000 1.175 77 A CA 1.789 53.948 52.037 0.203 0.000 0.628 77 A CB -0.434 18.566 19.000 -0.001 0.000 0.814 77 A HN 0.112 nan 8.150 nan 0.000 0.444 78 K N -0.299 120.166 120.400 0.110 0.000 2.002 78 K HA -0.070 4.248 4.320 -0.004 0.000 0.209 78 K C 2.125 178.752 176.600 0.045 0.000 1.048 78 K CA 1.262 57.578 56.287 0.049 0.000 0.930 78 K CB -0.386 32.165 32.500 0.084 0.000 0.714 78 K HN 0.330 nan 8.250 nan 0.000 0.438 79 A N 1.049 123.918 122.820 0.082 0.000 2.024 79 A HA -0.170 4.147 4.320 -0.004 0.000 0.220 79 A C 1.619 179.242 177.584 0.066 0.000 1.164 79 A CA 1.571 53.648 52.037 0.067 0.000 0.643 79 A CB -0.320 18.727 19.000 0.078 0.000 0.806 79 A HN 0.467 nan 8.150 nan 0.000 0.451 80 E N -1.797 118.460 120.200 0.094 0.000 2.444 80 E HA 0.275 4.623 4.350 -0.004 0.000 0.191 80 E C 1.070 177.689 176.600 0.031 0.000 1.041 80 E CA 0.365 56.823 56.400 0.096 0.000 0.883 80 E CB -0.053 29.770 29.700 0.204 0.000 1.024 80 E HN 0.715 nan 8.360 nan 0.000 0.470 81 G N 0.877 109.671 108.800 -0.010 0.000 2.218 81 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.216 81 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.216 81 G C 0.472 175.280 174.900 -0.153 0.000 0.994 81 G CA -0.096 44.969 45.100 -0.059 0.000 0.637 81 G HN 0.435 nan 8.290 nan 0.000 0.505 82 A N 0.557 123.246 122.820 -0.218 0.000 2.498 82 A HA 0.454 4.772 4.320 -0.004 0.000 0.239 82 A C 0.500 177.792 177.584 -0.488 0.000 1.068 82 A CA 0.870 52.593 52.037 -0.523 0.000 0.766 82 A CB 0.275 18.982 19.000 -0.489 0.000 1.003 82 A HN 0.422 nan 8.150 nan 0.000 0.497 83 D N 2.238 122.212 120.400 -0.709 0.000 2.608 83 D HA 0.326 4.964 4.640 -0.004 0.000 0.224 83 D C -0.487 175.716 176.300 -0.162 0.000 1.123 83 D CA 0.271 54.082 54.000 -0.314 0.000 1.030 83 D CB -0.717 39.984 40.800 -0.165 0.000 1.093 83 D HN 0.369 nan 8.370 nan 0.000 0.497 84 I N 1.004 121.525 120.570 -0.081 0.000 2.474 84 I HA 0.261 4.429 4.170 -0.004 0.000 0.294 84 I C 0.266 176.424 176.117 0.068 0.000 1.005 84 I CA -0.615 60.732 61.300 0.078 0.000 1.113 84 I CB 2.357 40.453 38.000 0.160 0.000 1.289 84 I HN -0.102 nan 8.210 nan 0.000 0.436 85 T N 6.574 121.176 114.554 0.079 0.000 2.812 85 T HA 0.634 4.982 4.350 -0.004 0.000 0.282 85 T C -0.387 174.337 174.700 0.041 0.000 0.990 85 T CA -0.311 61.818 62.100 0.047 0.000 0.960 85 T CB 1.017 69.906 68.868 0.035 0.000 0.948 85 T HN 0.232 nan 8.240 nan 0.000 0.438 86 I N 3.837 124.423 120.570 0.027 0.000 2.404 86 I HA 0.514 4.681 4.170 -0.004 0.000 0.293 86 I C -0.574 175.546 176.117 0.004 0.000 0.992 86 I CA -0.742 60.563 61.300 0.009 0.000 1.149 86 I CB 1.644 39.646 38.000 0.003 0.000 1.315 86 I HN 0.484 nan 8.210 nan 0.000 0.446 87 I N 7.107 127.687 120.570 0.016 0.000 2.382 87 I HA 0.336 4.504 4.170 -0.004 0.000 0.285 87 I C -0.717 175.426 176.117 0.043 0.000 1.007 87 I CA -0.352 60.960 61.300 0.020 0.000 1.142 87 I CB 1.215 39.230 38.000 0.025 0.000 1.289 87 I HN 0.305 nan 8.210 nan 0.000 0.453 88 L N 6.822 128.047 121.223 0.003 0.000 2.264 88 L HA 0.495 4.833 4.340 -0.004 0.000 0.287 88 L C 0.308 177.192 176.870 0.023 0.000 1.039 88 L CA -0.112 54.724 54.840 -0.006 0.000 0.829 88 L CB 0.792 42.776 42.059 -0.126 0.000 1.211 88 L HN 0.702 nan 8.230 nan 0.000 0.427 89 S N 0.000 115.744 115.700 0.074 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.237 58.200 0.062 0.000 1.107 89 S CB 0.000 63.233 63.200 0.055 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517