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 3eiv_1_C DATA FIRST_RESID 2 DATA SEQUENCE AGETVITVVG NLVDDPELRF TPSGAAVAKF RVASTPRTFD RQTNEWKDGE DATA SEQUENCE SLFLTCSVWR QAAENVAESL QRGMRVIVQG RLKQRSXXXX XXXXRTVYEL DATA SEQUENCE DVDEVGASLR SATAKVTKT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 G N -0.248 108.552 108.800 -0.001 0.000 2.162 3 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 3 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 3 G C -0.065 174.838 174.900 0.004 0.000 0.976 3 G CA 0.546 45.647 45.100 0.002 0.000 0.655 3 G HN 0.688 nan 8.290 nan 0.000 0.533 4 E N 0.580 120.781 120.200 0.002 0.000 2.404 4 E HA 0.317 4.667 4.350 -0.000 0.000 0.261 4 E C -0.021 176.585 176.600 0.009 0.000 1.074 4 E CA 0.421 56.825 56.400 0.005 0.000 0.917 4 E CB 0.587 30.288 29.700 0.001 0.000 0.965 4 E HN 0.162 nan 8.360 nan 0.000 0.433 5 T N 1.940 116.503 114.554 0.016 0.000 2.832 5 T HA 0.271 4.621 4.350 -0.000 0.000 0.313 5 T C -0.029 174.679 174.700 0.014 0.000 1.035 5 T CA -0.492 61.617 62.100 0.016 0.000 0.950 5 T CB 0.375 69.257 68.868 0.023 0.000 0.984 5 T HN 0.092 nan 8.240 nan 0.000 0.486 6 V N 6.309 126.229 119.914 0.009 0.000 2.465 6 V HA 0.589 4.709 4.120 -0.000 0.000 0.279 6 V C 0.316 176.413 176.094 0.006 0.000 1.045 6 V CA -0.728 61.578 62.300 0.009 0.000 0.938 6 V CB 0.630 32.458 31.823 0.008 0.000 0.986 6 V HN 0.822 nan 8.190 nan 0.000 0.467 7 I N 1.379 121.953 120.570 0.006 0.000 2.969 7 I HA 0.762 4.932 4.170 -0.000 0.000 0.307 7 I C -0.471 175.648 176.117 0.003 0.000 1.149 7 I CA -0.459 60.841 61.300 -0.000 0.000 1.008 7 I CB 2.794 40.788 38.000 -0.009 0.000 1.232 7 I HN 0.400 nan 8.210 nan 0.000 0.435 8 T N 3.679 118.232 114.554 -0.001 0.000 2.779 8 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 8 T C -0.455 174.243 174.700 -0.004 0.000 0.987 8 T CA -0.429 61.672 62.100 0.002 0.000 0.966 8 T CB 1.635 70.503 68.868 -0.000 0.000 0.933 8 T HN 0.436 nan 8.240 nan 0.000 0.442 9 V N 3.528 123.443 119.914 0.002 0.000 2.735 9 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 9 V C -0.521 175.572 176.094 -0.002 0.000 1.061 9 V CA -0.807 61.490 62.300 -0.006 0.000 0.913 9 V CB 2.205 34.026 31.823 -0.004 0.000 1.005 9 V HN 0.671 nan 8.190 nan 0.000 0.428 10 V N 2.771 122.673 119.914 -0.020 0.000 2.531 10 V HA 1.016 5.136 4.120 -0.000 0.000 0.301 10 V C 0.433 176.500 176.094 -0.045 0.000 1.034 10 V CA 0.441 62.725 62.300 -0.027 0.000 0.865 10 V CB 1.265 33.066 31.823 -0.036 0.000 0.995 10 V HN 1.218 nan 8.190 nan 0.000 0.424 11 G N 3.873 112.648 108.800 -0.042 0.000 2.348 11 G HA2 0.298 4.258 3.960 -0.000 0.000 0.296 11 G HA3 0.298 4.258 3.960 -0.000 0.000 0.296 11 G C -1.833 173.032 174.900 -0.057 0.000 1.258 11 G CA -0.738 44.322 45.100 -0.066 0.000 0.868 11 G HN 0.463 nan 8.290 nan 0.000 0.488 12 N N -0.132 118.526 118.700 -0.070 0.000 2.443 12 N HA 0.538 5.278 4.740 -0.000 0.000 0.295 12 N C -0.562 174.930 175.510 -0.030 0.000 1.076 12 N CA -0.545 52.472 53.050 -0.055 0.000 0.919 12 N CB 1.902 40.357 38.487 -0.054 0.000 1.176 12 N HN 0.295 nan 8.380 nan 0.000 0.487 13 L N 1.752 122.954 121.223 -0.035 0.000 2.462 13 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 13 L C 1.540 178.432 176.870 0.037 0.000 1.166 13 L CA 0.318 55.157 54.840 -0.001 0.000 0.880 13 L CB 0.586 42.585 42.059 -0.101 0.000 1.142 13 L HN 0.404 nan 8.230 nan 0.000 0.473 14 V N 1.639 121.613 119.914 0.101 0.000 2.719 14 V HA -0.051 4.069 4.120 -0.000 0.000 0.252 14 V C 0.071 176.219 176.094 0.090 0.000 1.065 14 V CA 1.339 63.712 62.300 0.122 0.000 1.086 14 V CB -0.732 31.221 31.823 0.216 0.000 0.700 14 V HN 1.004 nan 8.190 nan 0.000 0.467 15 D N -2.867 117.584 120.400 0.085 0.000 2.583 15 D HA 0.287 4.927 4.640 -0.000 0.000 0.248 15 D C -1.377 174.947 176.300 0.040 0.000 1.209 15 D CA -0.882 53.154 54.000 0.059 0.000 0.848 15 D CB 0.391 41.233 40.800 0.069 0.000 1.431 15 D HN -0.188 nan 8.370 nan 0.000 0.436 16 D N 0.636 121.047 120.400 0.019 0.000 2.472 16 D HA 0.173 4.813 4.640 -0.000 0.000 0.237 16 D C -1.992 174.325 176.300 0.028 0.000 1.141 16 D CA -0.391 53.608 54.000 -0.001 0.000 0.875 16 D CB 0.012 40.810 40.800 -0.003 0.000 1.192 16 D HN 0.146 nan 8.370 nan 0.000 0.450 17 P HA 0.047 nan 4.420 nan 0.000 0.268 17 P C -0.264 177.061 177.300 0.042 0.000 1.205 17 P CA 0.013 63.163 63.100 0.085 0.000 0.771 17 P CB 0.554 32.274 31.700 0.033 0.000 0.858 18 E N 2.940 123.163 120.200 0.038 0.000 2.113 18 E HA 0.324 4.674 4.350 -0.000 0.000 0.273 18 E C -1.452 175.111 176.600 -0.063 0.000 0.924 18 E CA -0.866 55.528 56.400 -0.011 0.000 0.764 18 E CB 0.609 30.301 29.700 -0.013 0.000 1.104 18 E HN 0.217 nan 8.360 nan 0.000 0.406 19 L N 5.427 126.603 121.223 -0.078 0.000 2.275 19 L HA 0.476 4.816 4.340 -0.000 0.000 0.288 19 L C -0.796 175.959 176.870 -0.191 0.000 1.046 19 L CA -0.176 54.562 54.840 -0.171 0.000 0.805 19 L CB 0.743 42.714 42.059 -0.146 0.000 1.193 19 L HN 0.554 nan 8.230 nan 0.000 0.426 20 R N 3.768 124.069 120.500 -0.332 0.000 2.922 20 R HA 0.598 4.938 4.340 -0.000 0.000 0.256 20 R C -1.525 174.461 176.300 -0.524 0.000 1.138 20 R CA -0.692 55.269 56.100 -0.232 0.000 0.995 20 R CB 1.378 31.609 30.300 -0.116 0.000 1.226 20 R HN 0.492 nan 8.270 nan 0.000 0.481 21 F N -0.473 119.458 119.950 -0.032 0.000 2.565 21 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 21 F C 0.888 176.699 175.800 0.018 0.000 1.091 21 F CA -0.732 57.265 58.000 -0.005 0.000 0.915 21 F CB 2.085 41.090 39.000 0.009 0.000 1.208 21 F HN 0.480 nan 8.300 nan 0.000 0.453 22 T N -1.141 113.547 114.554 0.223 0.000 2.816 22 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 22 T C -1.990 172.808 174.700 0.164 0.000 0.993 22 T CA -1.563 60.646 62.100 0.181 0.000 0.994 22 T CB 1.173 70.169 68.868 0.214 0.000 1.025 22 T HN 0.293 nan 8.240 nan 0.000 0.529 23 P HA -0.103 nan 4.420 nan 0.000 0.216 23 P C 1.804 179.151 177.300 0.079 0.000 1.150 23 P CA 1.375 64.525 63.100 0.083 0.000 0.837 23 P CB -0.156 31.583 31.700 0.064 0.000 0.786 24 S N -1.870 113.886 115.700 0.093 0.000 2.515 24 S HA 0.137 4.607 4.470 -0.000 0.000 0.231 24 S C 1.653 176.313 174.600 0.101 0.000 0.987 24 S CA 0.781 59.031 58.200 0.083 0.000 0.936 24 S CB -1.209 62.039 63.200 0.081 0.000 0.766 24 S HN 0.303 nan 8.310 nan 0.000 0.528 25 G N 0.403 109.290 108.800 0.145 0.000 2.141 25 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.231 25 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.231 25 G C 0.153 175.238 174.900 0.308 0.000 0.984 25 G CA -0.149 45.062 45.100 0.185 0.000 0.660 25 G HN 1.300 nan 8.290 nan 0.000 0.525 26 A N 0.271 123.252 122.820 0.268 0.000 2.454 26 A HA 0.817 5.137 4.320 -0.000 0.000 0.260 26 A C 1.029 178.734 177.584 0.202 0.000 1.106 26 A CA 0.987 53.181 52.037 0.262 0.000 0.780 26 A CB 0.405 19.572 19.000 0.277 0.000 1.044 26 A HN 2.095 nan 8.150 nan 0.000 0.498 27 A N 1.929 124.794 122.820 0.075 0.000 2.445 27 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 27 A C 0.068 177.446 177.584 -0.342 0.000 1.075 27 A CA 0.171 51.982 52.037 -0.377 0.000 0.777 27 A CB 0.375 19.193 19.000 -0.303 0.000 1.013 27 A HN 2.080 nan 8.150 nan 0.000 0.493 28 V N 1.291 120.864 119.914 -0.568 0.000 2.711 28 V HA 0.679 4.799 4.120 -0.000 0.000 0.304 28 V C -0.349 175.424 176.094 -0.534 0.000 1.097 28 V CA 0.221 62.087 62.300 -0.723 0.000 0.906 28 V CB 1.503 32.659 31.823 -1.112 0.000 1.015 28 V HN 1.736 nan 8.190 nan 0.000 0.427 29 A N 6.863 129.431 122.820 -0.421 0.000 2.331 29 A HA 0.903 5.223 4.320 -0.000 0.000 0.320 29 A C -0.596 176.872 177.584 -0.193 0.000 1.138 29 A CA -0.756 51.153 52.037 -0.214 0.000 0.790 29 A CB 1.318 20.280 19.000 -0.063 0.000 1.206 29 A HN 0.799 nan 8.150 nan 0.000 0.470 30 K N 1.213 121.537 120.400 -0.127 0.000 2.316 30 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 30 K C -1.442 175.162 176.600 0.007 0.000 0.934 30 K CA -0.376 55.801 56.287 -0.183 0.000 0.802 30 K CB 2.224 34.619 32.500 -0.176 0.000 1.171 30 K HN 0.732 nan 8.250 nan 0.000 0.426 31 F N -1.670 118.251 119.950 -0.047 0.000 2.719 31 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 31 F C -1.353 174.451 175.800 0.007 0.000 1.138 31 F CA -1.271 56.717 58.000 -0.021 0.000 0.943 31 F CB 1.220 40.203 39.000 -0.027 0.000 1.304 31 F HN 0.302 nan 8.300 nan 0.000 0.445 32 R N 1.657 122.316 120.500 0.265 0.000 2.393 32 R HA 0.808 5.148 4.340 -0.000 0.000 0.310 32 R C -1.775 174.682 176.300 0.261 0.000 0.968 32 R CA -0.827 55.392 56.100 0.198 0.000 0.867 32 R CB 1.893 32.310 30.300 0.195 0.000 1.124 32 R HN 0.714 nan 8.270 nan 0.000 0.450 33 V N 3.349 123.376 119.914 0.188 0.000 2.435 33 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 33 V C -0.190 175.858 176.094 -0.077 0.000 1.030 33 V CA -0.827 61.536 62.300 0.105 0.000 0.881 33 V CB 1.553 33.450 31.823 0.124 0.000 0.983 33 V HN 0.908 nan 8.190 nan 0.000 0.445 34 A N 3.472 126.159 122.820 -0.220 0.000 2.258 34 A HA 0.691 5.011 4.320 -0.000 0.000 0.316 34 A C 0.072 177.453 177.584 -0.338 0.000 1.279 34 A CA -0.325 51.367 52.037 -0.575 0.000 0.876 34 A CB 1.053 19.581 19.000 -0.788 0.000 1.170 34 A HN 0.771 nan 8.150 nan 0.000 0.520 35 S N 2.217 117.733 115.700 -0.306 0.000 2.438 35 S HA 0.560 5.030 4.470 -0.000 0.000 0.316 35 S C -0.277 174.226 174.600 -0.162 0.000 1.084 35 S CA -0.277 57.818 58.200 -0.176 0.000 1.107 35 S CB 0.382 63.513 63.200 -0.115 0.000 0.981 35 S HN 0.633 nan 8.310 nan 0.000 0.466 36 T N 7.734 122.214 114.554 -0.123 0.000 2.770 36 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 36 T C -2.521 172.150 174.700 -0.049 0.000 0.997 36 T CA -0.973 61.078 62.100 -0.083 0.000 0.949 36 T CB 1.170 69.995 68.868 -0.071 0.000 0.941 36 T HN 0.494 nan 8.240 nan 0.000 0.457 37 P HA 0.560 nan 4.420 nan 0.000 0.274 37 P C -0.383 176.941 177.300 0.040 0.000 1.237 37 P CA -0.755 62.347 63.100 0.004 0.000 0.793 37 P CB 0.909 32.621 31.700 0.020 0.000 0.977 38 R N -0.400 120.150 120.500 0.084 0.000 2.725 38 R HA 0.701 5.041 4.340 -0.000 0.000 0.277 38 R C -0.767 175.777 176.300 0.407 0.000 0.987 38 R CA -0.585 55.638 56.100 0.205 0.000 0.901 38 R CB 2.114 32.499 30.300 0.141 0.000 1.207 38 R HN 0.555 nan 8.270 nan 0.000 0.463 39 T N -1.127 113.687 114.554 0.433 0.000 2.893 39 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 39 T C -0.790 173.962 174.700 0.087 0.000 1.027 39 T CA -0.662 61.645 62.100 0.345 0.000 0.988 39 T CB 1.087 70.043 68.868 0.146 0.000 1.043 39 T HN 0.347 nan 8.240 nan 0.000 0.461 40 F N 3.093 122.697 119.950 -0.577 0.000 2.472 40 F HA 0.329 4.856 4.527 0.000 0.000 0.364 40 F C 0.439 175.991 175.800 -0.413 0.000 1.090 40 F CA -0.496 56.939 58.000 -0.941 0.000 1.188 40 F CB 0.544 38.735 39.000 -1.349 0.000 1.105 40 F HN 0.675 nan 8.300 nan 0.000 0.536 41 D N 5.411 125.289 120.400 -0.870 0.000 2.411 41 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 41 D C 1.182 177.084 176.300 -0.665 0.000 1.156 41 D CA -0.019 53.653 54.000 -0.547 0.000 0.874 41 D CB 1.072 41.642 40.800 -0.384 0.000 1.034 41 D HN 0.557 nan 8.370 nan 0.000 0.502 42 R N 2.785 123.108 120.500 -0.296 0.000 2.152 42 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 42 R C 2.113 178.348 176.300 -0.109 0.000 1.117 42 R CA 2.310 58.355 56.100 -0.092 0.000 0.981 42 R CB -0.507 29.817 30.300 0.041 0.000 0.870 42 R HN 0.789 nan 8.270 nan 0.000 0.451 43 Q N -0.961 118.759 119.800 -0.133 0.000 2.212 43 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 43 Q C 1.792 177.725 176.000 -0.112 0.000 0.950 43 Q CA 1.754 57.502 55.803 -0.093 0.000 0.863 43 Q CB -0.265 28.430 28.738 -0.071 0.000 0.944 43 Q HN 0.525 nan 8.270 nan 0.000 0.465 44 T N -3.038 111.410 114.554 -0.176 0.000 3.060 44 T HA 0.104 4.454 4.350 -0.000 0.000 0.249 44 T C 0.440 175.019 174.700 -0.202 0.000 1.079 44 T CA 0.212 62.215 62.100 -0.161 0.000 1.013 44 T CB -0.160 68.617 68.868 -0.152 0.000 0.975 44 T HN 0.464 nan 8.240 nan 0.000 0.518 45 N N 1.446 119.957 118.700 -0.315 0.000 2.740 45 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 45 N C -1.116 174.162 175.510 -0.387 0.000 1.062 45 N CA 0.785 53.660 53.050 -0.292 0.000 0.704 45 N CB -1.335 37.145 38.487 -0.012 0.000 0.968 45 N HN 0.827 nan 8.380 nan 0.000 0.547 46 E N -0.907 118.853 120.200 -0.733 0.000 2.331 46 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 46 E C -0.893 175.397 176.600 -0.518 0.000 0.895 46 E CA -0.714 55.444 56.400 -0.403 0.000 0.753 46 E CB 0.756 30.349 29.700 -0.177 0.000 1.216 46 E HN 0.205 nan 8.360 nan 0.000 0.434 47 W N 1.683 122.926 121.300 -0.095 0.000 2.368 47 W HA 0.183 4.843 4.660 0.000 0.000 0.316 47 W C 0.192 176.687 176.519 -0.039 0.000 1.375 47 W CA -0.180 57.167 57.345 0.003 0.000 1.261 47 W CB 0.771 30.295 29.460 0.107 0.000 1.298 47 W HN -0.006 nan 8.180 nan 0.000 0.539 48 K N 2.630 123.136 120.400 0.177 0.000 2.182 48 K HA 0.261 4.581 4.320 -0.000 0.000 0.262 48 K C -1.023 175.661 176.600 0.140 0.000 0.957 48 K CA -1.024 55.325 56.287 0.103 0.000 0.842 48 K CB 1.356 33.864 32.500 0.014 0.000 1.099 48 K HN 0.332 nan 8.250 nan 0.000 0.438 49 D N 0.705 121.163 120.400 0.097 0.000 2.308 49 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 49 D C 0.857 177.194 176.300 0.062 0.000 1.127 49 D CA 0.023 54.070 54.000 0.079 0.000 0.876 49 D CB 1.199 42.029 40.800 0.051 0.000 1.176 49 D HN 0.579 nan 8.370 nan 0.000 0.446 50 G N 0.624 109.460 108.800 0.059 0.000 2.525 50 G HA2 0.240 4.200 3.960 -0.000 0.000 0.287 50 G HA3 0.240 4.200 3.960 -0.000 0.000 0.287 50 G C -0.345 174.580 174.900 0.042 0.000 1.350 50 G CA -0.611 44.518 45.100 0.049 0.000 1.039 50 G HN 0.520 nan 8.290 nan 0.000 0.513 51 E N -0.391 119.836 120.200 0.046 0.000 2.344 51 E HA 0.283 4.633 4.350 -0.000 0.000 0.270 51 E C 0.020 176.651 176.600 0.053 0.000 1.021 51 E CA -0.246 56.192 56.400 0.063 0.000 0.887 51 E CB 0.369 30.111 29.700 0.069 0.000 0.997 51 E HN 0.227 nan 8.360 nan 0.000 0.429 52 S N 3.345 119.085 115.700 0.067 0.000 2.564 52 S HA 0.129 4.599 4.470 -0.000 0.000 0.278 52 S C -0.384 174.211 174.600 -0.008 0.000 1.333 52 S CA -0.615 57.558 58.200 -0.046 0.000 1.048 52 S CB 0.600 63.682 63.200 -0.197 0.000 0.900 52 S HN 0.463 nan 8.310 nan 0.000 0.505 53 L N 4.182 125.337 121.223 -0.114 0.000 2.265 53 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 53 L C -1.365 175.414 176.870 -0.152 0.000 1.058 53 L CA 0.011 54.828 54.840 -0.038 0.000 0.809 53 L CB -0.327 41.702 42.059 -0.051 0.000 1.179 53 L HN 0.480 nan 8.230 nan 0.000 0.429 54 F N 5.923 125.878 119.950 0.009 0.000 2.436 54 F HA 0.605 5.132 4.527 -0.000 0.000 0.340 54 F C -0.393 175.418 175.800 0.019 0.000 1.113 54 F CA -0.659 57.353 58.000 0.019 0.000 1.022 54 F CB 1.519 40.534 39.000 0.026 0.000 1.128 54 F HN 0.219 nan 8.300 nan 0.000 0.466 55 L N 2.413 123.731 121.223 0.158 0.000 2.436 55 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 55 L C -0.312 176.598 176.870 0.066 0.000 0.974 55 L CA -0.649 54.251 54.840 0.100 0.000 0.826 55 L CB 2.167 44.250 42.059 0.040 0.000 1.291 55 L HN 0.479 nan 8.230 nan 0.000 0.406 56 T N 2.493 117.073 114.554 0.043 0.000 2.779 56 T HA 0.329 4.679 4.350 -0.000 0.000 0.296 56 T C -0.086 174.531 174.700 -0.137 0.000 0.938 56 T CA -0.033 62.045 62.100 -0.037 0.000 1.119 56 T CB -0.052 68.806 68.868 -0.017 0.000 0.891 56 T HN 0.555 nan 8.240 nan 0.000 0.526 57 C N 3.654 122.744 119.300 -0.350 0.000 2.391 57 C HA 0.813 5.273 4.460 -0.000 0.000 0.339 57 C C 0.597 175.239 174.990 -0.579 0.000 1.205 57 C CA -0.988 57.723 59.018 -0.511 0.000 1.937 57 C CB 0.726 27.966 27.740 -0.833 0.000 2.341 57 C HN 0.965 nan 8.230 nan 0.000 0.516 58 S N 1.211 116.706 115.700 -0.341 0.000 2.557 58 S HA 0.746 5.216 4.470 -0.000 0.000 0.291 58 S C -1.060 173.420 174.600 -0.200 0.000 1.116 58 S CA -0.602 57.403 58.200 -0.324 0.000 0.992 58 S CB 1.467 64.515 63.200 -0.253 0.000 1.028 58 S HN 0.887 nan 8.310 nan 0.000 0.484 59 V N 3.544 123.297 119.914 -0.268 0.000 2.769 59 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 59 V C -1.922 174.025 176.094 -0.244 0.000 1.061 59 V CA -0.752 61.514 62.300 -0.057 0.000 0.931 59 V CB 1.442 33.312 31.823 0.078 0.000 1.010 59 V HN 0.987 nan 8.190 nan 0.000 0.433 60 W N 5.840 127.133 121.300 -0.012 0.000 2.706 60 W HA 0.864 5.525 4.660 0.000 0.000 0.346 60 W C 0.568 177.080 176.519 -0.012 0.000 1.071 60 W CA -0.333 56.999 57.345 -0.023 0.000 1.206 60 W CB 1.304 30.754 29.460 -0.018 0.000 1.413 60 W HN 0.888 nan 8.180 nan 0.000 0.542 61 R N -0.081 120.543 120.500 0.208 0.000 4.067 61 R HA -0.317 4.023 4.340 -0.000 0.000 0.302 61 R C 1.514 177.865 176.300 0.085 0.000 0.241 61 R CA 0.963 57.151 56.100 0.146 0.000 1.020 61 R CB -1.103 29.291 30.300 0.157 0.000 1.057 61 R HN 0.583 nan 8.270 nan 0.000 0.533 62 Q N 0.543 120.394 119.800 0.084 0.000 2.061 62 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 62 Q C 2.221 178.250 176.000 0.048 0.000 0.984 62 Q CA 2.402 58.242 55.803 0.063 0.000 0.846 62 Q CB -0.207 28.566 28.738 0.057 0.000 0.902 62 Q HN 0.582 nan 8.270 nan 0.000 0.421 63 A N 0.853 123.708 122.820 0.058 0.000 1.917 63 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 63 A C 2.295 179.900 177.584 0.036 0.000 1.182 63 A CA 2.184 54.253 52.037 0.053 0.000 0.633 63 A CB -0.845 18.201 19.000 0.076 0.000 0.819 63 A HN 0.493 nan 8.150 nan 0.000 0.448 64 A N -0.254 122.577 122.820 0.017 0.000 1.883 64 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 64 A C 1.947 179.502 177.584 -0.049 0.000 1.186 64 A CA 1.745 53.756 52.037 -0.043 0.000 0.624 64 A CB -0.565 18.351 19.000 -0.141 0.000 0.822 64 A HN 0.676 nan 8.150 nan 0.000 0.444 65 E N -0.190 119.992 120.200 -0.029 0.000 2.072 65 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 65 E C 1.727 178.328 176.600 0.001 0.000 0.985 65 E CA 1.000 57.396 56.400 -0.007 0.000 0.801 65 E CB -0.276 29.448 29.700 0.040 0.000 0.750 65 E HN 0.545 nan 8.360 nan 0.000 0.452 66 N N 0.813 119.517 118.700 0.007 0.000 2.149 66 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 66 N C 1.964 177.464 175.510 -0.017 0.000 1.019 66 N CA 0.795 53.846 53.050 0.001 0.000 0.857 66 N CB -0.385 38.107 38.487 0.009 0.000 0.997 66 N HN 0.011 nan 8.380 nan 0.000 0.426 67 V N 1.505 121.407 119.914 -0.019 0.000 2.307 67 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 67 V C 2.414 178.470 176.094 -0.064 0.000 1.045 67 V CA 1.762 64.030 62.300 -0.052 0.000 1.024 67 V CB -1.009 30.804 31.823 -0.018 0.000 0.651 67 V HN 0.299 nan 8.190 nan 0.000 0.449 68 A N -0.848 121.948 122.820 -0.040 0.000 1.978 68 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 68 A C 2.222 179.788 177.584 -0.029 0.000 1.170 68 A CA 2.112 54.128 52.037 -0.035 0.000 0.636 68 A CB -0.443 18.540 19.000 -0.028 0.000 0.810 68 A HN 0.630 nan 8.150 nan 0.000 0.448 69 E N -0.861 119.325 120.200 -0.023 0.000 2.170 69 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 69 E C 1.854 178.436 176.600 -0.030 0.000 0.981 69 E CA 0.999 57.389 56.400 -0.017 0.000 0.830 69 E CB 0.177 29.873 29.700 -0.006 0.000 0.775 69 E HN 0.620 nan 8.360 nan 0.000 0.470 70 S N -0.279 115.394 115.700 -0.045 0.000 2.502 70 S HA 0.204 4.674 4.470 -0.000 0.000 0.228 70 S C 0.562 175.117 174.600 -0.075 0.000 1.061 70 S CA -0.096 58.073 58.200 -0.053 0.000 0.935 70 S CB 0.520 63.689 63.200 -0.051 0.000 0.809 70 S HN 0.053 nan 8.310 nan 0.000 0.510 71 L N 2.115 123.273 121.223 -0.109 0.000 2.322 71 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 71 L C -0.334 176.458 176.870 -0.129 0.000 1.036 71 L CA -0.483 54.267 54.840 -0.150 0.000 0.807 71 L CB 1.324 43.227 42.059 -0.261 0.000 1.226 71 L HN 0.167 nan 8.230 nan 0.000 0.433 72 Q N 1.195 120.927 119.800 -0.113 0.000 2.528 72 Q HA 0.442 4.782 4.340 -0.000 0.000 0.289 72 Q C -0.915 175.038 176.000 -0.078 0.000 1.091 72 Q CA -1.157 54.597 55.803 -0.081 0.000 0.797 72 Q CB 2.310 31.016 28.738 -0.052 0.000 1.466 72 Q HN 0.401 nan 8.270 nan 0.000 0.436 73 R N 0.036 120.508 120.500 -0.047 0.000 2.500 73 R HA 0.017 4.357 4.340 -0.000 0.000 0.281 73 R C 0.641 176.924 176.300 -0.030 0.000 0.953 73 R CA 1.995 58.080 56.100 -0.026 0.000 1.108 73 R CB -0.491 29.806 30.300 -0.005 0.000 0.901 73 R HN 0.925 nan 8.270 nan 0.000 0.410 74 G N 3.277 112.060 108.800 -0.027 0.000 2.234 74 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 74 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 74 G C 0.263 175.136 174.900 -0.044 0.000 0.997 74 G CA 0.179 45.262 45.100 -0.028 0.000 0.623 74 G HN 0.549 nan 8.290 nan 0.000 0.514 75 M N 0.748 120.310 119.600 -0.064 0.000 2.243 75 M HA 0.318 4.798 4.480 -0.000 0.000 0.341 75 M C 0.885 177.137 176.300 -0.080 0.000 1.130 75 M CA -0.148 55.108 55.300 -0.074 0.000 1.162 75 M CB 0.787 33.331 32.600 -0.093 0.000 1.497 75 M HN 0.266 nan 8.290 nan 0.000 0.456 76 R N 2.179 122.637 120.500 -0.070 0.000 2.297 76 R HA 0.578 4.918 4.340 -0.000 0.000 0.308 76 R C -1.231 175.028 176.300 -0.068 0.000 1.029 76 R CA -0.466 55.596 56.100 -0.065 0.000 0.929 76 R CB 0.710 30.976 30.300 -0.056 0.000 1.046 76 R HN 0.635 nan 8.270 nan 0.000 0.461 77 V N 2.173 122.051 119.914 -0.059 0.000 3.102 77 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 77 V C -0.620 175.465 176.094 -0.017 0.000 1.135 77 V CA -1.149 61.123 62.300 -0.047 0.000 1.022 77 V CB 1.966 33.751 31.823 -0.064 0.000 1.056 77 V HN 0.834 nan 8.190 nan 0.000 0.436 78 I N 3.302 123.870 120.570 -0.004 0.000 2.418 78 I HA 0.781 4.951 4.170 -0.000 0.000 0.287 78 I C -0.890 175.248 176.117 0.035 0.000 1.008 78 I CA -0.893 60.412 61.300 0.009 0.000 1.104 78 I CB 1.641 39.639 38.000 -0.003 0.000 1.264 78 I HN 0.869 nan 8.210 nan 0.000 0.438 79 V N 3.893 123.837 119.914 0.051 0.000 2.656 79 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 79 V C -0.895 175.227 176.094 0.046 0.000 1.051 79 V CA -0.554 61.790 62.300 0.072 0.000 0.893 79 V CB 1.510 33.407 31.823 0.122 0.000 0.999 79 V HN 0.900 nan 8.190 nan 0.000 0.426 80 Q N 2.372 122.199 119.800 0.044 0.000 2.312 80 Q HA 0.827 5.167 4.340 -0.000 0.000 0.263 80 Q C -0.215 175.807 176.000 0.038 0.000 0.995 80 Q CA 0.095 55.917 55.803 0.032 0.000 0.853 80 Q CB 2.076 30.828 28.738 0.025 0.000 1.300 80 Q HN 1.410 nan 8.270 nan 0.000 0.448 81 G N 2.158 110.976 108.800 0.030 0.000 2.428 81 G HA2 0.302 4.262 3.960 -0.000 0.000 0.304 81 G HA3 0.302 4.262 3.960 -0.000 0.000 0.304 81 G C -1.734 173.182 174.900 0.026 0.000 1.303 81 G CA -1.018 44.102 45.100 0.033 0.000 0.825 81 G HN 0.554 nan 8.290 nan 0.000 0.484 82 R N -0.299 120.219 120.500 0.030 0.000 2.229 82 R HA 0.502 4.842 4.340 -0.000 0.000 0.328 82 R C -0.363 175.960 176.300 0.038 0.000 1.009 82 R CA -0.594 55.522 56.100 0.027 0.000 0.864 82 R CB 1.541 31.851 30.300 0.018 0.000 1.085 82 R HN 0.383 nan 8.270 nan 0.000 0.453 83 L N 3.783 125.030 121.223 0.040 0.000 2.361 83 L HA 0.230 4.570 4.340 -0.000 0.000 0.278 83 L C -0.709 176.218 176.870 0.093 0.000 1.113 83 L CA 0.625 55.503 54.840 0.065 0.000 0.849 83 L CB 0.222 42.309 42.059 0.048 0.000 1.155 83 L HN 0.409 nan 8.230 nan 0.000 0.452 84 K N 4.469 124.941 120.400 0.120 0.000 2.385 84 K HA 0.488 4.808 4.320 -0.000 0.000 0.248 84 K C -1.214 175.459 176.600 0.122 0.000 0.955 84 K CA -0.624 55.724 56.287 0.101 0.000 0.816 84 K CB 2.182 34.717 32.500 0.059 0.000 1.250 84 K HN 0.752 nan 8.250 nan 0.000 0.434 85 Q N 0.755 120.566 119.800 0.018 0.000 2.372 85 Q HA 0.762 5.102 4.340 -0.000 0.000 0.273 85 Q C -0.814 175.123 176.000 -0.106 0.000 1.078 85 Q CA -1.086 54.627 55.803 -0.151 0.000 0.806 85 Q CB 2.513 30.984 28.738 -0.446 0.000 1.332 85 Q HN 0.577 nan 8.270 nan 0.000 0.435 86 R N -0.144 120.291 120.500 -0.108 0.000 2.752 86 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 86 R C -1.004 175.258 176.300 -0.063 0.000 1.026 86 R CA -0.782 55.280 56.100 -0.063 0.000 0.901 86 R CB 0.506 30.791 30.300 -0.026 0.000 1.243 86 R HN 0.573 nan 8.270 nan 0.000 0.463 97 T N -1.810 112.693 114.554 -0.085 0.000 2.885 97 T HA 0.856 5.206 4.350 -0.000 0.000 0.285 97 T C 0.281 174.869 174.700 -0.188 0.000 1.019 97 T CA -0.662 61.359 62.100 -0.133 0.000 1.010 97 T CB 1.816 70.588 68.868 -0.160 0.000 1.022 97 T HN 0.480 nan 8.240 nan 0.000 0.466 98 V N -1.107 118.671 119.914 -0.227 0.000 3.226 98 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 98 V C -1.567 174.337 176.094 -0.317 0.000 1.336 98 V CA -1.666 60.459 62.300 -0.291 0.000 1.066 98 V CB 0.730 32.494 31.823 -0.097 0.000 1.087 98 V HN 0.903 nan 8.190 nan 0.000 0.451 99 Y N 0.399 120.705 120.300 0.011 0.000 2.307 99 Y HA 0.798 5.348 4.550 -0.000 0.000 0.324 99 Y C 0.420 176.324 175.900 0.007 0.000 1.238 99 Y CA 0.018 58.125 58.100 0.012 0.000 1.280 99 Y CB 1.212 39.683 38.460 0.019 0.000 1.248 99 Y HN 0.927 nan 8.280 nan 0.000 0.508 100 E N 1.315 121.623 120.200 0.180 0.000 2.375 100 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 100 E C -2.192 174.451 176.600 0.072 0.000 0.972 100 E CA -0.684 55.768 56.400 0.086 0.000 0.782 100 E CB 1.564 31.292 29.700 0.047 0.000 1.229 100 E HN 0.627 nan 8.360 nan 0.000 0.439 101 L N 3.379 124.616 121.223 0.023 0.000 2.280 101 L HA 0.386 4.726 4.340 -0.000 0.000 0.287 101 L C -1.069 175.813 176.870 0.019 0.000 1.023 101 L CA -0.728 54.122 54.840 0.017 0.000 0.819 101 L CB 1.169 43.222 42.059 -0.009 0.000 1.212 101 L HN 0.597 nan 8.230 nan 0.000 0.420 102 D N 3.849 124.285 120.400 0.060 0.000 2.435 102 D HA 0.111 4.751 4.640 -0.000 0.000 0.230 102 D C -0.033 176.325 176.300 0.096 0.000 1.215 102 D CA 0.046 54.112 54.000 0.111 0.000 0.947 102 D CB 0.944 41.799 40.800 0.092 0.000 1.048 102 D HN 0.076 nan 8.370 nan 0.000 0.512 103 V N 3.282 123.257 119.914 0.102 0.000 2.540 103 V HA -0.041 4.079 4.120 -0.000 0.000 0.297 103 V C 1.237 177.400 176.094 0.115 0.000 1.024 103 V CA 0.292 62.648 62.300 0.093 0.000 1.105 103 V CB 0.941 32.815 31.823 0.086 0.000 0.938 103 V HN 0.410 nan 8.190 nan 0.000 0.482 104 D N 2.685 123.132 120.400 0.078 0.000 2.338 104 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 104 D C 0.659 176.998 176.300 0.066 0.000 0.997 104 D CA 0.606 54.645 54.000 0.065 0.000 0.880 104 D CB 0.868 41.691 40.800 0.038 0.000 0.980 104 D HN 0.714 nan 8.370 nan 0.000 0.509 105 E N 0.041 120.280 120.200 0.066 0.000 2.335 105 E HA 0.407 4.757 4.350 -0.000 0.000 0.280 105 E C -1.924 174.719 176.600 0.071 0.000 0.918 105 E CA -0.600 55.836 56.400 0.060 0.000 0.765 105 E CB 2.673 32.397 29.700 0.041 0.000 1.218 105 E HN -0.202 nan 8.360 nan 0.000 0.425 106 V N 3.181 123.139 119.914 0.073 0.000 2.709 106 V HA 0.990 5.110 4.120 -0.000 0.000 0.308 106 V C -0.628 175.487 176.094 0.035 0.000 1.062 106 V CA 0.155 62.502 62.300 0.077 0.000 0.901 106 V CB 1.611 33.514 31.823 0.133 0.000 1.003 106 V HN 0.688 nan 8.190 nan 0.000 0.425 107 G N 4.213 113.023 108.800 0.016 0.000 2.524 107 G HA2 0.735 4.695 3.960 -0.000 0.000 0.310 107 G HA3 0.735 4.695 3.960 -0.000 0.000 0.310 107 G C -0.545 174.339 174.900 -0.026 0.000 1.279 107 G CA -0.331 44.766 45.100 -0.005 0.000 0.974 107 G HN 1.449 nan 8.290 nan 0.000 0.484 108 A N 1.349 124.147 122.820 -0.037 0.000 2.404 108 A HA 0.578 4.898 4.320 -0.000 0.000 0.273 108 A C 0.927 178.488 177.584 -0.039 0.000 1.144 108 A CA 0.026 52.033 52.037 -0.050 0.000 0.806 108 A CB 0.350 19.319 19.000 -0.052 0.000 1.080 108 A HN 1.135 nan 8.150 nan 0.000 0.509 109 S N 1.893 117.568 115.700 -0.042 0.000 2.564 109 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 109 S C 0.708 175.287 174.600 -0.036 0.000 1.333 109 S CA -0.412 57.766 58.200 -0.037 0.000 1.048 109 S CB 0.008 63.184 63.200 -0.041 0.000 0.900 109 S HN 0.581 nan 8.310 nan 0.000 0.505 110 L N 4.895 126.099 121.223 -0.031 0.000 2.700 110 L HA 0.290 4.630 4.340 -0.000 0.000 0.234 110 L C 2.299 179.150 176.870 -0.031 0.000 1.156 110 L CA -0.129 54.694 54.840 -0.029 0.000 0.946 110 L CB -0.306 41.739 42.059 -0.024 0.000 1.216 110 L HN 0.739 nan 8.230 nan 0.000 0.493 111 R N 1.525 122.003 120.500 -0.036 0.000 2.103 111 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 111 R C 1.071 177.348 176.300 -0.038 0.000 1.142 111 R CA 1.943 58.018 56.100 -0.041 0.000 0.960 111 R CB 0.103 30.372 30.300 -0.051 0.000 0.858 111 R HN 0.386 nan 8.270 nan 0.000 0.439 112 S N -1.744 113.934 115.700 -0.037 0.000 2.694 112 S HA 0.641 5.111 4.470 -0.000 0.000 0.232 112 S C -0.616 173.966 174.600 -0.030 0.000 1.017 112 S CA -0.366 57.814 58.200 -0.033 0.000 1.139 112 S CB 1.276 64.455 63.200 -0.035 0.000 1.247 112 S HN 0.433 nan 8.310 nan 0.000 0.452 113 A N 1.154 123.957 122.820 -0.029 0.000 2.612 113 A HA 0.880 5.200 4.320 -0.000 0.000 0.293 113 A C -0.259 177.311 177.584 -0.024 0.000 1.075 113 A CA -0.454 51.567 52.037 -0.027 0.000 0.680 113 A CB 0.946 19.927 19.000 -0.031 0.000 1.279 113 A HN 0.842 nan 8.150 nan 0.000 0.411 114 T N -1.221 113.321 114.554 -0.021 0.000 2.949 114 T HA 0.926 5.276 4.350 -0.000 0.000 0.287 114 T C -0.147 174.541 174.700 -0.020 0.000 1.034 114 T CA -0.148 61.941 62.100 -0.019 0.000 1.018 114 T CB 1.806 70.664 68.868 -0.016 0.000 1.135 114 T HN 2.291 nan 8.240 nan 0.000 0.532 115 A N 1.275 124.085 122.820 -0.018 0.000 2.486 115 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 115 A C -0.971 176.604 177.584 -0.015 0.000 1.048 115 A CA -1.059 50.967 52.037 -0.018 0.000 0.696 115 A CB 1.438 20.425 19.000 -0.021 0.000 1.278 115 A HN 0.620 nan 8.150 nan 0.000 0.405 116 K N 1.630 122.022 120.400 -0.014 0.000 2.262 116 K HA 0.480 4.800 4.320 -0.000 0.000 0.282 116 K C -0.664 175.930 176.600 -0.010 0.000 1.066 116 K CA -0.243 56.038 56.287 -0.011 0.000 0.901 116 K CB 1.315 33.809 32.500 -0.010 0.000 1.089 116 K HN 0.414 nan 8.250 nan 0.000 0.476 117 V N 2.772 122.681 119.914 -0.008 0.000 2.472 117 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 117 V C 0.058 176.149 176.094 -0.004 0.000 1.037 117 V CA -0.558 61.738 62.300 -0.007 0.000 0.908 117 V CB 1.805 33.624 31.823 -0.006 0.000 0.985 117 V HN 0.699 nan 8.190 nan 0.000 0.454 118 T N 2.876 117.429 114.554 -0.003 0.000 2.881 118 T HA 0.234 4.584 4.350 -0.000 0.000 0.291 118 T C -0.174 174.527 174.700 0.003 0.000 0.990 118 T CA -0.635 61.465 62.100 -0.000 0.000 0.976 118 T CB 1.378 70.246 68.868 0.000 0.000 0.970 118 T HN 0.455 nan 8.240 nan 0.000 0.438 119 K N 2.359 122.762 120.400 0.004 0.000 2.380 119 K HA 0.480 4.800 4.320 -0.000 0.000 0.267 119 K C 0.734 177.339 176.600 0.009 0.000 0.990 119 K CA 0.011 56.302 56.287 0.007 0.000 0.946 119 K CB 0.279 32.783 32.500 0.007 0.000 0.937 119 K HN 1.032 nan 8.250 nan 0.000 0.491 120 T N 0.000 114.561 114.554 0.012 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.110 62.100 0.016 0.000 1.349 120 T CB 0.000 68.878 68.868 0.016 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658