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 2rkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPF VTVKIAGQLM EALLDTGADD TILEEEMSLP GRWTPKVVGG DATA SEQUENCE IGGFMKVRQY DQILVEICGH KVIGTVLVGP TPANIIGRNL LTQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.799 120.610 119.800 0.018 0.000 2.293 2 Q HA 0.677 5.031 4.340 0.023 0.000 0.261 2 Q C -0.994 175.025 176.000 0.032 0.000 0.960 2 Q CA -0.738 55.078 55.803 0.022 0.000 0.882 2 Q CB 1.190 29.943 28.738 0.025 0.000 1.275 2 Q HN 0.394 nan 8.270 nan 0.000 0.445 3 I N 3.749 124.337 120.570 0.030 0.000 2.418 3 I HA 0.267 4.451 4.170 0.023 0.000 0.287 3 I C 0.405 176.549 176.117 0.044 0.000 1.008 3 I CA -0.740 60.583 61.300 0.038 0.000 1.104 3 I CB 1.841 39.853 38.000 0.021 0.000 1.264 3 I HN 0.704 nan 8.210 nan 0.000 0.438 4 T N 3.492 118.094 114.554 0.080 0.000 2.788 4 T HA 0.503 4.867 4.350 0.023 0.000 0.280 4 T C 0.407 175.129 174.700 0.036 0.000 0.984 4 T CA -0.579 61.574 62.100 0.088 0.000 0.972 4 T CB 1.442 70.451 68.868 0.235 0.000 1.039 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.367 120.794 121.223 -0.103 0.000 3.110 5 L HA 0.333 4.687 4.340 0.023 0.000 0.266 5 L C 0.841 177.583 176.870 -0.212 0.000 1.257 5 L CA -0.552 54.194 54.840 -0.157 0.000 1.038 5 L CB -0.143 41.789 42.059 -0.212 0.000 1.395 5 L HN 0.753 nan 8.230 nan 0.000 0.566 6 W N 0.631 121.930 121.300 -0.002 0.000 2.465 6 W HA -0.019 4.655 4.660 0.023 0.000 0.268 6 W C 1.091 177.615 176.519 0.008 0.000 1.242 6 W CA 0.356 57.701 57.345 0.001 0.000 1.248 6 W CB 0.062 29.525 29.460 0.004 0.000 1.118 6 W HN 0.222 nan 8.180 nan 0.000 0.587 7 Q N -0.486 119.426 119.800 0.186 0.000 2.416 7 Q HA 0.397 4.751 4.340 0.023 0.000 0.279 7 Q C -0.204 175.841 176.000 0.075 0.000 1.101 7 Q CA -1.211 54.672 55.803 0.133 0.000 0.830 7 Q CB 1.747 30.572 28.738 0.144 0.000 1.402 7 Q HN -0.159 nan 8.270 nan 0.000 0.445 8 R N 2.131 122.682 120.500 0.085 0.000 2.522 8 R HA 0.062 4.416 4.340 0.023 0.000 0.284 8 R C -1.939 174.345 176.300 -0.027 0.000 1.032 8 R CA -0.892 55.209 56.100 0.001 0.000 1.049 8 R CB -0.089 30.242 30.300 0.052 0.000 0.956 8 R HN 0.301 nan 8.270 nan 0.000 0.422 9 P HA 0.038 nan 4.420 nan 0.000 0.237 9 P C -0.903 176.281 177.300 -0.193 0.000 1.788 9 P CA 0.049 63.081 63.100 -0.113 0.000 1.061 9 P CB -0.081 31.552 31.700 -0.112 0.000 1.967 10 F N 1.977 121.931 119.950 0.006 0.000 2.399 10 F HA 0.276 4.815 4.527 0.021 0.000 0.342 10 F C 1.257 177.060 175.800 0.006 0.000 1.106 10 F CA -0.166 57.836 58.000 0.004 0.000 1.196 10 F CB 1.232 40.235 39.000 0.004 0.000 1.163 10 F HN 0.080 nan 8.300 nan 0.000 0.547 11 V N -0.948 119.092 119.914 0.210 0.000 3.102 11 V HA 0.667 4.801 4.120 0.023 0.000 0.312 11 V C -0.415 175.750 176.094 0.120 0.000 1.135 11 V CA -0.862 61.513 62.300 0.126 0.000 1.022 11 V CB 1.546 33.410 31.823 0.068 0.000 1.056 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 2.779 117.380 114.554 0.077 0.000 2.845 12 T HA 0.659 5.023 4.350 0.023 0.000 0.288 12 T C -0.110 174.619 174.700 0.049 0.000 0.980 12 T CA -0.019 62.115 62.100 0.056 0.000 1.071 12 T CB 1.125 70.014 68.868 0.036 0.000 0.941 12 T HN 1.509 nan 8.240 nan 0.000 0.487 13 V N 0.904 120.843 119.914 0.043 0.000 2.962 13 V HA 0.800 4.934 4.120 0.023 0.000 0.313 13 V C -0.903 175.204 176.094 0.021 0.000 1.099 13 V CA -1.173 61.147 62.300 0.035 0.000 0.971 13 V CB 2.153 33.999 31.823 0.037 0.000 1.028 13 V HN 0.803 nan 8.190 nan 0.000 0.430 14 K N 3.409 123.819 120.400 0.017 0.000 2.413 14 K HA 0.778 5.112 4.320 0.023 0.000 0.257 14 K C -1.749 174.851 176.600 0.002 0.000 0.946 14 K CA -0.732 55.558 56.287 0.006 0.000 0.823 14 K CB 1.675 34.179 32.500 0.006 0.000 1.109 14 K HN 0.878 nan 8.250 nan 0.000 0.427 15 I N 3.196 123.761 120.570 -0.009 0.000 2.512 15 I HA 0.287 4.471 4.170 0.023 0.000 0.287 15 I C -0.144 175.954 176.117 -0.032 0.000 1.069 15 I CA -0.752 60.536 61.300 -0.019 0.000 1.056 15 I CB 2.020 40.005 38.000 -0.025 0.000 1.229 15 I HN 0.886 nan 8.210 nan 0.000 0.429 16 A N 4.521 127.323 122.820 -0.031 0.000 2.687 16 A HA -0.030 4.304 4.320 0.023 0.000 0.299 16 A C 1.470 179.037 177.584 -0.029 0.000 1.497 16 A CA 1.076 53.091 52.037 -0.036 0.000 0.751 16 A CB -1.850 17.113 19.000 -0.062 0.000 1.048 16 A HN 2.066 nan 8.150 nan 0.000 0.464 17 G N -2.196 106.592 108.800 -0.019 0.000 2.189 17 G HA2 -0.294 3.680 3.960 0.023 0.000 0.267 17 G HA3 -0.294 3.680 3.960 0.023 0.000 0.267 17 G C 0.059 174.950 174.900 -0.016 0.000 0.975 17 G CA 1.298 46.389 45.100 -0.015 0.000 0.644 17 G HN 1.448 nan 8.290 nan 0.000 0.537 18 Q N -0.454 119.334 119.800 -0.020 0.000 2.274 18 Q HA 0.739 5.093 4.340 0.023 0.000 0.260 18 Q C 0.220 176.211 176.000 -0.014 0.000 0.974 18 Q CA -0.673 55.118 55.803 -0.020 0.000 0.876 18 Q CB 1.762 30.483 28.738 -0.028 0.000 1.297 18 Q HN 0.375 nan 8.270 nan 0.000 0.446 19 L N 3.690 124.906 121.223 -0.012 0.000 2.322 19 L HA 0.686 5.040 4.340 0.023 0.000 0.279 19 L C -0.087 176.778 176.870 -0.008 0.000 1.036 19 L CA -0.602 54.234 54.840 -0.007 0.000 0.807 19 L CB 0.820 42.875 42.059 -0.006 0.000 1.226 19 L HN 0.676 nan 8.230 nan 0.000 0.433 20 M N 0.044 119.644 119.600 0.000 0.000 2.833 20 M HA 0.552 5.045 4.480 0.023 0.000 0.270 20 M C -1.896 174.416 176.300 0.021 0.000 1.209 20 M CA -0.881 54.420 55.300 0.001 0.000 0.826 20 M CB 2.628 35.231 32.600 0.005 0.000 1.657 20 M HN 0.407 nan 8.290 nan 0.000 0.492 21 E N 0.637 120.851 120.200 0.022 0.000 2.202 21 E HA 0.827 5.190 4.350 0.023 0.000 0.272 21 E C -1.127 175.604 176.600 0.219 0.000 0.951 21 E CA -0.909 55.544 56.400 0.089 0.000 0.813 21 E CB 2.424 32.105 29.700 -0.031 0.000 1.151 21 E HN 0.741 nan 8.360 nan 0.000 0.398 22 A N 2.108 125.124 122.820 0.327 0.000 2.515 22 A HA 0.480 4.813 4.320 0.023 0.000 0.298 22 A C -1.523 176.138 177.584 0.129 0.000 1.059 22 A CA -0.725 51.469 52.037 0.262 0.000 0.698 22 A CB 1.159 20.223 19.000 0.107 0.000 1.289 22 A HN 0.468 nan 8.150 nan 0.000 0.404 23 L N 1.809 122.934 121.223 -0.162 0.000 2.319 23 L HA 0.429 4.783 4.340 0.023 0.000 0.280 23 L C -0.405 176.322 176.870 -0.238 0.000 1.099 23 L CA -0.081 54.447 54.840 -0.520 0.000 0.828 23 L CB 0.379 42.086 42.059 -0.588 0.000 1.150 23 L HN 0.581 nan 8.230 nan 0.000 0.442 24 L N 5.169 126.267 121.223 -0.208 0.000 2.456 24 L HA 0.208 4.562 4.340 0.023 0.000 0.277 24 L C -0.371 176.421 176.870 -0.130 0.000 1.124 24 L CA 0.092 54.859 54.840 -0.123 0.000 0.880 24 L CB 0.108 42.114 42.059 -0.089 0.000 1.192 24 L HN 0.587 nan 8.230 nan 0.000 0.463 25 D N 1.837 122.176 120.400 -0.101 0.000 2.440 25 D HA 0.111 4.765 4.640 0.023 0.000 0.252 25 D C 1.118 177.378 176.300 -0.066 0.000 1.180 25 D CA -0.413 53.530 54.000 -0.095 0.000 0.894 25 D CB 1.470 42.212 40.800 -0.096 0.000 1.111 25 D HN 0.551 nan 8.370 nan 0.000 0.544 26 T N -0.206 114.312 114.554 -0.060 0.000 3.035 26 T HA 0.028 4.392 4.350 0.023 0.000 0.268 26 T C 1.695 176.372 174.700 -0.039 0.000 1.109 26 T CA 0.698 62.773 62.100 -0.042 0.000 1.119 26 T CB 0.050 68.899 68.868 -0.032 0.000 0.900 26 T HN 0.306 nan 8.240 nan 0.000 0.503 27 G N 0.626 109.396 108.800 -0.049 0.000 2.985 27 G HA2 0.500 4.474 3.960 0.023 0.000 0.209 27 G HA3 0.500 4.474 3.960 0.023 0.000 0.209 27 G C 0.399 175.272 174.900 -0.046 0.000 1.165 27 G CA 0.023 45.095 45.100 -0.046 0.000 0.776 27 G HN 0.819 nan 8.290 nan 0.000 0.541 28 A N 0.261 123.054 122.820 -0.045 0.000 2.288 28 A HA 0.554 4.888 4.320 0.023 0.000 0.320 28 A C 0.563 178.129 177.584 -0.029 0.000 1.217 28 A CA -0.514 51.498 52.037 -0.041 0.000 0.840 28 A CB 1.009 19.983 19.000 -0.044 0.000 1.179 28 A HN 0.029 nan 8.150 nan 0.000 0.504 29 D N 0.795 121.181 120.400 -0.025 0.000 2.183 29 D HA -0.010 4.644 4.640 0.023 0.000 0.203 29 D C -0.096 176.200 176.300 -0.007 0.000 0.969 29 D CA 1.504 55.496 54.000 -0.013 0.000 0.842 29 D CB 0.299 41.094 40.800 -0.009 0.000 0.957 29 D HN 0.607 nan 8.370 nan 0.000 0.484 30 D N -0.819 119.576 120.400 -0.008 0.000 2.477 30 D HA 0.292 4.945 4.640 0.023 0.000 0.234 30 D C -0.438 175.862 176.300 -0.001 0.000 1.048 30 D CA -0.353 53.649 54.000 0.003 0.000 0.959 30 D CB 1.777 42.582 40.800 0.009 0.000 1.408 30 D HN -0.286 nan 8.370 nan 0.000 0.496 31 T N 0.905 115.466 114.554 0.011 0.000 2.795 31 T HA 0.602 4.965 4.350 0.023 0.000 0.282 31 T C -0.132 174.578 174.700 0.017 0.000 0.980 31 T CA -0.398 61.708 62.100 0.010 0.000 1.012 31 T CB 0.683 69.561 68.868 0.017 0.000 0.936 31 T HN 0.243 nan 8.240 nan 0.000 0.457 32 I N 3.843 124.418 120.570 0.009 0.000 2.533 32 I HA 0.554 4.738 4.170 0.023 0.000 0.290 32 I C -1.537 174.587 176.117 0.011 0.000 1.056 32 I CA -0.984 60.323 61.300 0.012 0.000 1.057 32 I CB 1.084 39.086 38.000 0.002 0.000 1.240 32 I HN 0.515 nan 8.210 nan 0.000 0.423 33 L N 5.966 127.195 121.223 0.009 0.000 2.330 33 L HA 0.534 4.888 4.340 0.023 0.000 0.271 33 L C 0.063 176.929 176.870 -0.006 0.000 1.013 33 L CA -0.919 53.922 54.840 0.002 0.000 0.816 33 L CB 1.664 43.715 42.059 -0.013 0.000 1.287 33 L HN 0.572 nan 8.230 nan 0.000 0.435 34 E N 0.453 120.650 120.200 -0.005 0.000 2.438 34 E HA -0.120 4.244 4.350 0.023 0.000 0.261 34 E C 0.389 176.974 176.600 -0.024 0.000 1.103 34 E CA -0.016 56.378 56.400 -0.010 0.000 0.959 34 E CB 0.723 30.420 29.700 -0.005 0.000 0.958 34 E HN 0.464 nan 8.360 nan 0.000 0.447 35 E N 1.678 121.863 120.200 -0.025 0.000 2.160 35 E HA -0.225 4.139 4.350 0.023 0.000 0.195 35 E C 0.849 177.426 176.600 -0.040 0.000 0.991 35 E CA 1.585 57.964 56.400 -0.035 0.000 0.810 35 E CB 0.067 29.750 29.700 -0.028 0.000 0.742 35 E HN 0.419 nan 8.360 nan 0.000 0.466 36 E N -0.626 119.554 120.200 -0.033 0.000 2.502 36 E HA 0.037 4.401 4.350 0.023 0.000 0.194 36 E C 0.041 176.615 176.600 -0.043 0.000 1.062 36 E CA -0.057 56.323 56.400 -0.034 0.000 0.867 36 E CB -0.167 29.517 29.700 -0.026 0.000 0.888 36 E HN 0.199 nan 8.360 nan 0.000 0.510 37 M N 1.634 121.202 119.600 -0.053 0.000 2.246 37 M HA 0.034 4.528 4.480 0.023 0.000 0.350 37 M C -0.344 175.895 176.300 -0.101 0.000 1.406 37 M CA -0.320 54.937 55.300 -0.073 0.000 1.089 37 M CB 0.540 33.094 32.600 -0.077 0.000 1.782 37 M HN -0.067 nan 8.290 nan 0.000 0.457 38 S N 6.833 122.471 115.700 -0.102 0.000 2.461 38 S HA 0.654 5.138 4.470 0.023 0.000 0.322 38 S C -0.729 173.767 174.600 -0.174 0.000 1.063 38 S CA -0.933 57.200 58.200 -0.112 0.000 1.120 38 S CB 0.054 63.217 63.200 -0.062 0.000 0.968 38 S HN 0.751 nan 8.310 nan 0.000 0.467 39 L N 4.619 125.656 121.223 -0.310 0.000 2.329 39 L HA 0.616 4.970 4.340 0.023 0.000 0.279 39 L C -2.005 174.727 176.870 -0.229 0.000 1.014 39 L CA -2.161 52.414 54.840 -0.441 0.000 0.814 39 L CB 1.842 43.278 42.059 -1.038 0.000 1.257 39 L HN 0.512 nan 8.230 nan 0.000 0.424 40 P HA 0.485 nan 4.420 nan 0.000 0.278 40 P C 0.025 177.449 177.300 0.206 0.000 1.258 40 P CA 0.105 63.246 63.100 0.068 0.000 0.811 40 P CB 1.430 33.153 31.700 0.039 0.000 1.063 41 G N 0.723 109.660 108.800 0.230 0.000 2.698 41 G HA2 -0.129 3.845 3.960 0.023 0.000 0.225 41 G HA3 -0.129 3.845 3.960 0.023 0.000 0.225 41 G C -0.446 174.647 174.900 0.321 0.000 1.345 41 G CA -0.253 44.988 45.100 0.235 0.000 0.871 41 G HN 0.991 nan 8.290 nan 0.000 0.540 42 R N -0.120 120.488 120.500 0.180 0.000 2.615 42 R HA 0.647 5.001 4.340 0.023 0.000 0.270 42 R C 0.434 176.748 176.300 0.024 0.000 1.081 42 R CA 0.144 56.270 56.100 0.044 0.000 1.154 42 R CB 0.781 31.043 30.300 -0.062 0.000 1.063 42 R HN 1.338 nan 8.270 nan 0.000 0.519 43 W N -0.082 121.060 121.300 -0.263 0.000 3.042 43 W HA 0.448 5.121 4.660 0.022 0.000 0.342 43 W C -1.712 174.651 176.519 -0.260 0.000 1.240 43 W CA -1.060 55.991 57.345 -0.489 0.000 1.166 43 W CB 0.830 29.687 29.460 -1.004 0.000 1.469 43 W HN 0.747 nan 8.180 nan 0.000 0.579 44 T N -0.202 114.373 114.554 0.036 0.000 2.861 44 T HA 0.519 4.883 4.350 0.023 0.000 0.287 44 T C -2.625 172.215 174.700 0.232 0.000 1.003 44 T CA -2.032 60.039 62.100 -0.049 0.000 0.977 44 T CB 2.113 70.951 68.868 -0.049 0.000 0.996 44 T HN 0.228 nan 8.240 nan 0.000 0.448 45 P HA 0.306 nan 4.420 nan 0.000 0.271 45 P C -0.723 176.681 177.300 0.172 0.000 1.216 45 P CA -0.323 62.967 63.100 0.317 0.000 0.771 45 P CB 0.813 32.628 31.700 0.191 0.000 0.864 46 K N 1.664 122.162 120.400 0.163 0.000 2.512 46 K HA 0.508 4.842 4.320 0.023 0.000 0.263 46 K C -1.671 174.999 176.600 0.116 0.000 0.966 46 K CA -0.945 55.411 56.287 0.115 0.000 0.851 46 K CB 2.478 35.037 32.500 0.098 0.000 1.395 46 K HN 0.161 nan 8.250 nan 0.000 0.440 47 V N 2.249 122.242 119.914 0.131 0.000 2.540 47 V HA 0.448 4.581 4.120 0.023 0.000 0.302 47 V C -0.569 175.653 176.094 0.212 0.000 1.035 47 V CA -0.939 61.472 62.300 0.185 0.000 0.873 47 V CB 1.760 33.713 31.823 0.216 0.000 0.992 47 V HN 0.468 nan 8.190 nan 0.000 0.428 48 V N 2.843 122.840 119.914 0.138 0.000 2.513 48 V HA 0.805 4.939 4.120 0.023 0.000 0.299 48 V C 0.612 176.490 176.094 -0.360 0.000 1.035 48 V CA -0.333 61.948 62.300 -0.032 0.000 0.889 48 V CB 1.944 33.737 31.823 -0.051 0.000 0.988 48 V HN 0.997 nan 8.190 nan 0.000 0.440 49 G N 2.138 110.422 108.800 -0.861 0.000 2.422 49 G HA2 0.662 4.635 3.960 0.023 0.000 0.317 49 G HA3 0.662 4.635 3.960 0.023 0.000 0.317 49 G C -0.038 174.436 174.900 -0.710 0.000 1.210 49 G CA 0.072 44.162 45.100 -1.683 0.000 0.930 49 G HN 1.037 nan 8.290 nan 0.000 0.468 50 G N 0.770 109.294 108.800 -0.460 0.000 3.122 50 G HA2 0.553 4.527 3.960 0.023 0.000 0.180 50 G HA3 0.553 4.527 3.960 0.023 0.000 0.180 50 G C -0.308 174.494 174.900 -0.162 0.000 1.279 50 G CA -1.027 43.930 45.100 -0.239 0.000 0.987 50 G HN 0.647 nan 8.290 nan 0.000 0.589 51 I N 1.087 121.600 120.570 -0.095 0.000 2.471 51 I HA 0.365 4.549 4.170 0.023 0.000 0.286 51 I C 1.375 177.469 176.117 -0.038 0.000 1.079 51 I CA 1.593 62.861 61.300 -0.053 0.000 1.398 51 I CB 1.081 39.057 38.000 -0.040 0.000 1.403 51 I HN 0.927 nan 8.210 nan 0.000 0.530 52 G N 3.916 112.708 108.800 -0.013 0.000 2.376 52 G HA2 -0.057 3.917 3.960 0.023 0.000 0.208 52 G HA3 -0.057 3.917 3.960 0.023 0.000 0.208 52 G C 0.385 175.305 174.900 0.034 0.000 1.032 52 G CA -0.119 44.985 45.100 0.006 0.000 0.641 52 G HN 1.333 nan 8.290 nan 0.000 0.503 53 G N -1.030 107.789 108.800 0.032 0.000 2.366 53 G HA2 0.490 4.464 3.960 0.023 0.000 0.190 53 G HA3 0.490 4.464 3.960 0.023 0.000 0.190 53 G C -1.102 173.857 174.900 0.098 0.000 1.299 53 G CA -0.131 45.058 45.100 0.148 0.000 1.056 53 G HN 0.947 nan 8.290 nan 0.000 0.468 54 F N 0.827 120.780 119.950 0.005 0.000 2.579 54 F HA 0.847 5.376 4.527 0.003 0.000 0.324 54 F C 0.645 176.449 175.800 0.007 0.000 1.058 54 F CA -0.759 57.245 58.000 0.006 0.000 0.944 54 F CB 2.413 41.418 39.000 0.008 0.000 1.245 54 F HN 0.701 nan 8.300 nan 0.000 0.477 55 M N 0.463 120.159 119.600 0.160 0.000 2.484 55 M HA 0.553 5.047 4.480 0.023 0.000 0.289 55 M C -1.870 174.491 176.300 0.101 0.000 1.206 55 M CA -0.969 54.392 55.300 0.101 0.000 0.892 55 M CB 2.377 35.001 32.600 0.039 0.000 1.712 55 M HN 0.355 nan 8.290 nan 0.000 0.462 56 K N 2.015 122.462 120.400 0.079 0.000 2.298 56 K HA 0.584 4.918 4.320 0.023 0.000 0.280 56 K C -0.391 176.227 176.600 0.030 0.000 1.032 56 K CA -0.567 55.762 56.287 0.069 0.000 0.958 56 K CB 1.368 33.907 32.500 0.064 0.000 0.978 56 K HN 0.626 nan 8.250 nan 0.000 0.472 57 V N -0.215 119.718 119.914 0.030 0.000 3.160 57 V HA 0.580 4.714 4.120 0.023 0.000 0.310 57 V C -0.980 175.083 176.094 -0.053 0.000 1.181 57 V CA -1.361 60.927 62.300 -0.020 0.000 1.047 57 V CB 1.964 33.793 31.823 0.009 0.000 1.068 57 V HN 0.689 nan 8.190 nan 0.000 0.441 58 R N 1.400 121.802 120.500 -0.165 0.000 2.338 58 R HA 0.538 4.892 4.340 0.023 0.000 0.317 58 R C -0.729 175.550 176.300 -0.036 0.000 0.968 58 R CA -0.447 55.486 56.100 -0.277 0.000 0.849 58 R CB 1.803 31.606 30.300 -0.828 0.000 1.128 58 R HN 0.884 nan 8.270 nan 0.000 0.448 59 Q N 3.364 123.204 119.800 0.067 0.000 2.314 59 Q HA 0.221 4.574 4.340 0.023 0.000 0.259 59 Q C -1.451 174.533 176.000 -0.027 0.000 0.951 59 Q CA -0.505 55.338 55.803 0.067 0.000 0.909 59 Q CB 0.788 29.578 28.738 0.086 0.000 1.236 59 Q HN 0.545 nan 8.270 nan 0.000 0.444 60 Y N 2.491 122.865 120.300 0.123 0.000 2.331 60 Y HA 0.292 4.855 4.550 0.022 0.000 0.338 60 Y C -0.207 175.740 175.900 0.078 0.000 0.992 60 Y CA -0.759 57.411 58.100 0.116 0.000 1.121 60 Y CB 1.465 39.975 38.460 0.085 0.000 1.184 60 Y HN 0.623 nan 8.280 nan 0.000 0.469 61 D N 1.937 122.455 120.400 0.196 0.000 2.294 61 D HA 0.184 4.837 4.640 0.023 0.000 0.250 61 D C -0.368 176.004 176.300 0.120 0.000 1.058 61 D CA -0.285 53.791 54.000 0.126 0.000 0.950 61 D CB 0.946 41.795 40.800 0.082 0.000 1.158 61 D HN 0.563 nan 8.370 nan 0.000 0.453 62 Q N -0.238 119.613 119.800 0.085 0.000 2.451 62 Q HA -0.172 4.182 4.340 0.023 0.000 0.305 62 Q C -0.478 175.562 176.000 0.067 0.000 1.345 62 Q CA 0.336 56.179 55.803 0.066 0.000 0.854 62 Q CB -1.082 27.690 28.738 0.056 0.000 1.162 62 Q HN 0.338 nan 8.270 nan 0.000 0.440 63 I N 1.192 121.803 120.570 0.068 0.000 2.365 63 I HA 0.208 4.392 4.170 0.023 0.000 0.291 63 I C 0.436 176.572 176.117 0.032 0.000 1.004 63 I CA -0.915 60.413 61.300 0.046 0.000 1.311 63 I CB 0.963 38.988 38.000 0.041 0.000 1.401 63 I HN 0.237 nan 8.210 nan 0.000 0.491 64 L N 8.638 129.873 121.223 0.020 0.000 2.360 64 L HA 0.316 4.669 4.340 0.023 0.000 0.276 64 L C -0.432 176.446 176.870 0.013 0.000 1.121 64 L CA 0.330 55.180 54.840 0.016 0.000 0.845 64 L CB 0.766 42.831 42.059 0.009 0.000 1.143 64 L HN 0.309 nan 8.230 nan 0.000 0.452 65 V N 5.069 124.997 119.914 0.023 0.000 2.531 65 V HA 0.405 4.539 4.120 0.023 0.000 0.301 65 V C -0.342 175.774 176.094 0.037 0.000 1.034 65 V CA -0.754 61.561 62.300 0.026 0.000 0.865 65 V CB 1.610 33.451 31.823 0.031 0.000 0.995 65 V HN 0.780 nan 8.190 nan 0.000 0.424 66 E N 4.772 124.991 120.200 0.031 0.000 2.081 66 E HA 0.565 4.928 4.350 0.023 0.000 0.276 66 E C -1.267 175.364 176.600 0.052 0.000 0.950 66 E CA -0.455 55.968 56.400 0.040 0.000 0.776 66 E CB 0.974 30.687 29.700 0.022 0.000 1.094 66 E HN 0.674 nan 8.360 nan 0.000 0.402 67 I N 5.420 126.038 120.570 0.080 0.000 2.382 67 I HA 0.140 4.324 4.170 0.023 0.000 0.285 67 I C 0.187 176.351 176.117 0.077 0.000 1.007 67 I CA -0.958 60.382 61.300 0.067 0.000 1.142 67 I CB 1.169 39.201 38.000 0.053 0.000 1.289 67 I HN 0.851 nan 8.210 nan 0.000 0.453 68 C N 3.412 122.747 119.300 0.059 0.000 4.028 68 C HA -0.158 4.316 4.460 0.023 0.000 0.300 68 C C 1.418 176.450 174.990 0.070 0.000 1.399 68 C CA -0.246 58.806 59.018 0.056 0.000 2.051 68 C CB -2.850 24.918 27.740 0.047 0.000 1.318 68 C HN 1.505 nan 8.230 nan 0.000 0.696 69 G N -0.616 108.221 108.800 0.062 0.000 2.377 69 G HA2 -0.337 3.637 3.960 0.023 0.000 0.250 69 G HA3 -0.337 3.637 3.960 0.023 0.000 0.250 69 G C 0.067 175.006 174.900 0.065 0.000 1.039 69 G CA 1.218 46.350 45.100 0.053 0.000 0.625 69 G HN 1.995 nan 8.290 nan 0.000 0.526 70 H N 1.864 120.939 119.070 0.008 0.000 2.848 70 H HA 0.534 5.104 4.556 0.023 0.000 0.341 70 H C 0.527 175.859 175.328 0.007 0.000 1.060 70 H CA 0.561 56.614 56.048 0.007 0.000 1.444 70 H CB 0.414 30.180 29.762 0.007 0.000 1.446 70 H HN 0.286 nan 8.280 nan 0.000 0.583 71 K N 4.845 125.125 120.400 -0.200 0.000 2.213 71 K HA 0.385 4.719 4.320 0.023 0.000 0.270 71 K C -1.028 175.585 176.600 0.020 0.000 1.002 71 K CA -0.807 55.445 56.287 -0.058 0.000 0.868 71 K CB 1.542 33.990 32.500 -0.087 0.000 1.093 71 K HN 0.430 nan 8.250 nan 0.000 0.454 72 V N 0.356 120.322 119.914 0.086 0.000 3.130 72 V HA 0.670 4.804 4.120 0.023 0.000 0.310 72 V C -0.754 175.372 176.094 0.055 0.000 1.158 72 V CA -1.045 61.312 62.300 0.095 0.000 1.029 72 V CB 1.858 33.757 31.823 0.126 0.000 1.057 72 V HN 0.662 nan 8.190 nan 0.000 0.436 73 I N 1.366 121.965 120.570 0.049 0.000 2.533 73 I HA 0.889 5.073 4.170 0.023 0.000 0.290 73 I C 0.378 176.521 176.117 0.042 0.000 1.056 73 I CA -0.038 61.286 61.300 0.040 0.000 1.057 73 I CB 1.990 40.010 38.000 0.033 0.000 1.240 73 I HN 1.190 nan 8.210 nan 0.000 0.423 74 G N 2.980 111.807 108.800 0.045 0.000 2.554 74 G HA2 0.356 4.329 3.960 0.023 0.000 0.306 74 G HA3 0.356 4.329 3.960 0.023 0.000 0.306 74 G C -1.337 173.599 174.900 0.060 0.000 1.320 74 G CA -0.463 44.665 45.100 0.047 0.000 0.800 74 G HN 0.329 nan 8.290 nan 0.000 0.481 75 T N 0.266 114.857 114.554 0.061 0.000 2.884 75 T HA 0.499 4.863 4.350 0.023 0.000 0.298 75 T C -0.187 174.562 174.700 0.082 0.000 0.998 75 T CA 0.068 62.217 62.100 0.081 0.000 1.124 75 T CB 1.270 70.180 68.868 0.070 0.000 0.931 75 T HN 0.501 nan 8.240 nan 0.000 0.531 76 V N 4.925 124.909 119.914 0.117 0.000 2.588 76 V HA 0.429 4.563 4.120 0.023 0.000 0.304 76 V C -0.157 176.030 176.094 0.155 0.000 1.042 76 V CA -0.905 61.458 62.300 0.104 0.000 0.877 76 V CB 1.681 33.546 31.823 0.070 0.000 0.996 76 V HN 0.712 nan 8.190 nan 0.000 0.425 77 L N 4.743 126.028 121.223 0.105 0.000 2.357 77 L HA 0.709 5.063 4.340 0.023 0.000 0.273 77 L C -0.632 176.288 176.870 0.084 0.000 1.080 77 L CA -0.771 54.131 54.840 0.104 0.000 0.803 77 L CB 1.724 43.817 42.059 0.057 0.000 1.174 77 L HN 0.330 nan 8.230 nan 0.000 0.443 78 V N 1.482 121.446 119.914 0.084 0.000 2.531 78 V HA 0.901 5.035 4.120 0.023 0.000 0.301 78 V C 0.249 176.326 176.094 -0.028 0.000 1.034 78 V CA -0.271 62.044 62.300 0.026 0.000 0.865 78 V CB 1.381 33.228 31.823 0.040 0.000 0.995 78 V HN 0.999 nan 8.190 nan 0.000 0.424 79 G N 4.714 113.497 108.800 -0.029 0.000 2.554 79 G HA2 0.550 4.524 3.960 0.023 0.000 0.306 79 G HA3 0.550 4.524 3.960 0.023 0.000 0.306 79 G C -3.087 171.798 174.900 -0.024 0.000 1.320 79 G CA -0.665 44.412 45.100 -0.038 0.000 0.800 79 G HN 0.376 nan 8.290 nan 0.000 0.481 80 P HA 0.167 nan 4.420 nan 0.000 0.228 80 P C 0.370 177.666 177.300 -0.006 0.000 1.748 80 P CA 0.207 63.300 63.100 -0.011 0.000 0.909 80 P CB -0.227 31.468 31.700 -0.007 0.000 1.882 81 T N 1.486 116.036 114.554 -0.006 0.000 2.919 81 T HA 0.211 4.575 4.350 0.023 0.000 0.302 81 T C -1.291 173.412 174.700 0.006 0.000 1.031 81 T CA -1.438 60.660 62.100 -0.002 0.000 1.127 81 T CB 0.445 69.312 68.868 -0.002 0.000 0.952 81 T HN 0.008 nan 8.240 nan 0.000 0.540 82 P HA 0.242 nan 4.420 nan 0.000 0.223 82 P C -0.425 176.900 177.300 0.041 0.000 1.151 82 P CA 0.357 63.469 63.100 0.020 0.000 0.787 82 P CB 0.256 31.968 31.700 0.020 0.000 0.788 83 A N -0.892 121.960 122.820 0.053 0.000 2.515 83 A HA 0.478 4.812 4.320 0.023 0.000 0.298 83 A C -0.818 176.815 177.584 0.081 0.000 1.059 83 A CA -0.744 51.355 52.037 0.102 0.000 0.698 83 A CB 0.853 19.956 19.000 0.172 0.000 1.289 83 A HN -0.188 nan 8.150 nan 0.000 0.404 84 N N 0.765 119.530 118.700 0.108 0.000 2.483 84 N HA 0.319 5.073 4.740 0.023 0.000 0.264 84 N C -0.883 174.669 175.510 0.069 0.000 1.197 84 N CA 0.711 53.809 53.050 0.080 0.000 0.927 84 N CB 0.635 39.175 38.487 0.089 0.000 1.065 84 N HN 0.539 nan 8.380 nan 0.000 0.461 85 I N 2.934 123.517 120.570 0.021 0.000 2.466 85 I HA 0.270 4.454 4.170 0.023 0.000 0.289 85 I C -0.444 175.664 176.117 -0.016 0.000 1.026 85 I CA -0.744 60.545 61.300 -0.018 0.000 1.078 85 I CB 1.877 39.859 38.000 -0.029 0.000 1.249 85 I HN 0.162 nan 8.210 nan 0.000 0.429 86 I N 5.456 126.008 120.570 -0.030 0.000 2.297 86 I HA 0.376 4.560 4.170 0.023 0.000 0.291 86 I C 0.833 176.931 176.117 -0.031 0.000 1.033 86 I CA -0.012 61.276 61.300 -0.020 0.000 1.253 86 I CB 0.508 38.497 38.000 -0.019 0.000 1.396 86 I HN 0.606 nan 8.210 nan 0.000 0.476 87 G N 5.690 114.479 108.800 -0.020 0.000 2.557 87 G HA2 0.394 4.368 3.960 0.023 0.000 0.302 87 G HA3 0.394 4.368 3.960 0.023 0.000 0.302 87 G C 0.856 175.746 174.900 -0.017 0.000 1.311 87 G CA -0.545 44.541 45.100 -0.023 0.000 1.030 87 G HN 0.562 nan 8.290 nan 0.000 0.509 88 R N 0.142 120.632 120.500 -0.017 0.000 2.152 88 R HA -0.129 4.224 4.340 0.023 0.000 0.232 88 R C 2.382 178.678 176.300 -0.007 0.000 1.117 88 R CA 1.318 57.409 56.100 -0.014 0.000 0.981 88 R CB -0.159 30.133 30.300 -0.013 0.000 0.870 88 R HN 0.711 nan 8.270 nan 0.000 0.451 89 N N 1.316 120.016 118.700 -0.000 0.000 2.205 89 N HA -0.203 4.550 4.740 0.023 0.000 0.186 89 N C 1.495 177.011 175.510 0.010 0.000 1.015 89 N CA 1.498 54.553 53.050 0.008 0.000 0.862 89 N CB -0.220 38.276 38.487 0.016 0.000 0.986 89 N HN 0.311 nan 8.380 nan 0.000 0.429 90 L N -0.253 120.973 121.223 0.006 0.000 2.425 90 L HA 0.213 4.566 4.340 0.023 0.000 0.215 90 L C 2.453 179.317 176.870 -0.010 0.000 1.065 90 L CA 0.008 54.852 54.840 0.008 0.000 0.842 90 L CB -0.154 41.913 42.059 0.013 0.000 1.033 90 L HN -0.006 nan 8.230 nan 0.000 0.474 91 L N 0.314 121.526 121.223 -0.019 0.000 2.083 91 L HA -0.184 4.170 4.340 0.023 0.000 0.209 91 L C 2.790 179.636 176.870 -0.040 0.000 1.083 91 L CA 1.934 56.754 54.840 -0.034 0.000 0.752 91 L CB -0.955 41.084 42.059 -0.033 0.000 0.899 91 L HN 0.450 nan 8.230 nan 0.000 0.433 92 T N -3.725 110.814 114.554 -0.025 0.000 2.833 92 T HA -0.172 4.192 4.350 0.023 0.000 0.269 92 T C 1.781 176.466 174.700 -0.026 0.000 1.054 92 T CA 0.696 62.782 62.100 -0.023 0.000 1.135 92 T CB -0.167 68.695 68.868 -0.010 0.000 0.869 92 T HN 0.258 nan 8.240 nan 0.000 0.466 93 Q N 1.396 121.185 119.800 -0.018 0.000 2.230 93 Q HA 0.174 4.527 4.340 0.023 0.000 0.202 93 Q C 2.336 178.293 176.000 -0.071 0.000 0.963 93 Q CA 0.854 56.658 55.803 0.002 0.000 0.866 93 Q CB -0.466 28.298 28.738 0.043 0.000 0.931 93 Q HN 0.895 nan 8.270 nan 0.000 0.452 94 I N -3.623 116.847 120.570 -0.166 0.000 3.810 94 I HA 0.392 4.575 4.170 0.023 0.000 0.322 94 I C 0.748 176.707 176.117 -0.262 0.000 1.288 94 I CA 0.393 61.453 61.300 -0.400 0.000 1.143 94 I CB -0.299 37.489 38.000 -0.353 0.000 1.012 94 I HN 0.092 nan 8.210 nan 0.000 0.423 95 G N 1.552 110.269 108.800 -0.139 0.000 2.221 95 G HA2 -0.324 3.650 3.960 0.023 0.000 0.265 95 G HA3 -0.324 3.650 3.960 0.023 0.000 0.265 95 G C 0.245 175.102 174.900 -0.072 0.000 1.041 95 G CA 0.171 45.220 45.100 -0.085 0.000 0.807 95 G HN 0.624 nan 8.290 nan 0.000 0.502 96 C N 1.981 121.238 119.300 -0.070 0.000 2.576 96 C HA 0.734 5.208 4.460 0.023 0.000 0.401 96 C C 1.241 176.208 174.990 -0.038 0.000 1.314 96 C CA 0.651 59.638 59.018 -0.053 0.000 1.855 96 C CB -0.703 27.006 27.740 -0.052 0.000 2.537 96 C HN 1.030 nan 8.230 nan 0.000 0.578 97 T N 4.828 119.364 114.554 -0.031 0.000 2.916 97 T HA 0.625 4.989 4.350 0.023 0.000 0.292 97 T C -0.760 173.933 174.700 -0.012 0.000 1.055 97 T CA -0.809 61.276 62.100 -0.025 0.000 1.009 97 T CB 1.056 69.904 68.868 -0.033 0.000 1.118 97 T HN 0.591 nan 8.240 nan 0.000 0.497 98 L N 2.112 123.334 121.223 -0.001 0.000 2.307 98 L HA 0.575 4.929 4.340 0.023 0.000 0.282 98 L C -0.396 176.480 176.870 0.010 0.000 1.051 98 L CA -0.802 54.063 54.840 0.041 0.000 0.804 98 L CB 1.074 43.191 42.059 0.097 0.000 1.197 98 L HN 0.732 nan 8.230 nan 0.000 0.431 99 N N 2.994 121.725 118.700 0.052 0.000 2.249 99 N HA 0.776 5.530 4.740 0.023 0.000 0.296 99 N C -1.168 174.403 175.510 0.103 0.000 1.051 99 N CA -0.470 52.558 53.050 -0.036 0.000 0.815 99 N CB 2.077 40.553 38.487 -0.020 0.000 1.487 99 N HN 0.433 nan 8.380 nan 0.000 0.475 100 F N 0.000 119.938 119.950 -0.020 0.000 2.286 100 F HA 0.000 4.541 4.527 0.023 0.000 0.279 100 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 100 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574