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 1t6v_1_O DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPRSVT KETGESLTIN cVLRDASYAL GSTcWYRKKS GEGNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDGGTY RcGLGVAGGY cDYALcSSRY DATA SEQUENCE AEcGDGTAVT VN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.326 176.300 0.043 0.000 0.893 2 R CA 0.000 56.124 56.100 0.039 0.000 0.921 2 R CB 0.000 30.313 30.300 0.021 0.000 0.687 3 V N 3.735 123.676 119.914 0.046 0.000 2.347 3 V HA 0.321 4.441 4.120 0.000 0.000 0.280 3 V C -0.733 175.361 176.094 0.000 0.000 1.021 3 V CA -0.582 61.743 62.300 0.041 0.000 0.847 3 V CB 1.501 33.368 31.823 0.072 0.000 0.990 3 V HN 0.591 nan 8.190 nan 0.000 0.444 4 D N 4.290 124.680 120.400 -0.017 0.000 2.373 4 D HA 0.293 4.933 4.640 0.000 0.000 0.227 4 D C -0.127 176.141 176.300 -0.053 0.000 1.091 4 D CA 0.067 54.053 54.000 -0.024 0.000 0.840 4 D CB 1.724 42.515 40.800 -0.014 0.000 1.060 4 D HN 0.603 nan 8.370 nan 0.000 0.502 5 Q N 1.590 121.365 119.800 -0.041 0.000 2.293 5 Q HA 0.525 4.865 4.340 0.000 0.000 0.261 5 Q C -1.076 174.923 176.000 -0.003 0.000 0.960 5 Q CA -0.656 55.121 55.803 -0.042 0.000 0.882 5 Q CB 1.129 29.847 28.738 -0.033 0.000 1.275 5 Q HN 0.462 nan 8.270 nan 0.000 0.445 6 T N 1.871 116.428 114.554 0.004 0.000 2.886 6 T HA 0.686 5.037 4.350 0.000 0.000 0.292 6 T C -2.747 171.968 174.700 0.025 0.000 1.012 6 T CA -1.779 60.329 62.100 0.014 0.000 0.982 6 T CB 1.816 70.686 68.868 0.003 0.000 1.018 6 T HN 0.439 nan 8.240 nan 0.000 0.451 7 P HA 0.453 nan 4.420 nan 0.000 0.283 7 P C 0.352 177.674 177.300 0.037 0.000 1.278 7 P CA -0.885 62.230 63.100 0.024 0.000 0.834 7 P CB 1.954 33.664 31.700 0.018 0.000 1.150 8 R N 0.303 120.822 120.500 0.032 0.000 2.148 8 R HA 0.031 4.371 4.340 0.000 0.000 0.223 8 R C 0.505 176.832 176.300 0.046 0.000 1.088 8 R CA 1.164 57.287 56.100 0.039 0.000 0.985 8 R CB 0.012 30.329 30.300 0.029 0.000 0.880 8 R HN 0.723 nan 8.270 nan 0.000 0.451 9 S N -1.962 113.761 115.700 0.038 0.000 2.570 9 S HA 0.552 5.023 4.470 0.000 0.000 0.270 9 S C -1.219 173.399 174.600 0.030 0.000 1.149 9 S CA -0.923 57.302 58.200 0.041 0.000 0.837 9 S CB 2.276 65.497 63.200 0.036 0.000 1.124 9 S HN -0.074 nan 8.310 nan 0.000 0.465 10 V N 0.862 120.795 119.914 0.031 0.000 3.000 10 V HA 0.748 4.868 4.120 0.000 0.000 0.300 10 V C -1.393 174.713 176.094 0.019 0.000 1.251 10 V CA -0.088 62.223 62.300 0.018 0.000 0.972 10 V CB 2.301 34.128 31.823 0.007 0.000 1.065 10 V HN 1.199 nan 8.190 nan 0.000 0.431 11 T N 6.416 120.977 114.554 0.011 0.000 2.807 11 T HA 0.641 4.991 4.350 0.000 0.000 0.279 11 T C -0.805 173.895 174.700 0.002 0.000 0.993 11 T CA -0.672 61.434 62.100 0.010 0.000 0.970 11 T CB 1.397 70.271 68.868 0.010 0.000 0.950 11 T HN 0.620 nan 8.240 nan 0.000 0.441 12 K N 1.885 122.285 120.400 -0.000 0.000 2.395 12 K HA 0.502 4.822 4.320 0.000 0.000 0.245 12 K C -0.552 176.045 176.600 -0.005 0.000 1.017 12 K CA -0.965 55.317 56.287 -0.008 0.000 0.852 12 K CB 1.955 34.444 32.500 -0.018 0.000 1.311 12 K HN 0.466 nan 8.250 nan 0.000 0.452 13 E N 1.254 121.448 120.200 -0.009 0.000 2.231 13 E HA 0.188 4.538 4.350 0.000 0.000 0.277 13 E C -0.582 176.011 176.600 -0.011 0.000 0.999 13 E CA -0.409 55.986 56.400 -0.008 0.000 0.827 13 E CB 1.049 30.743 29.700 -0.009 0.000 1.101 13 E HN 0.369 nan 8.360 nan 0.000 0.393 14 T N 1.459 116.008 114.554 -0.009 0.000 2.819 14 T HA 0.186 4.536 4.350 0.000 0.000 0.282 14 T C 1.196 175.886 174.700 -0.017 0.000 1.013 14 T CA 1.579 63.672 62.100 -0.011 0.000 1.159 14 T CB 0.058 68.921 68.868 -0.008 0.000 1.007 14 T HN 0.739 nan 8.240 nan 0.000 0.514 15 G N 3.191 111.976 108.800 -0.024 0.000 2.254 15 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 15 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 15 G C 0.091 174.971 174.900 -0.034 0.000 1.003 15 G CA -0.033 45.050 45.100 -0.029 0.000 0.622 15 G HN 0.679 nan 8.290 nan 0.000 0.507 16 E N 0.723 120.903 120.200 -0.032 0.000 2.397 16 E HA 0.549 4.899 4.350 0.000 0.000 0.254 16 E C 0.034 176.604 176.600 -0.050 0.000 1.231 16 E CA 0.369 56.747 56.400 -0.037 0.000 0.954 16 E CB 0.658 30.339 29.700 -0.031 0.000 1.024 16 E HN 0.260 nan 8.360 nan 0.000 0.481 17 S N 0.151 115.818 115.700 -0.054 0.000 2.621 17 S HA 0.594 5.064 4.470 0.000 0.000 0.302 17 S C -0.813 173.743 174.600 -0.073 0.000 1.093 17 S CA -0.784 57.373 58.200 -0.072 0.000 1.017 17 S CB 1.145 64.302 63.200 -0.071 0.000 1.077 17 S HN 0.420 nan 8.310 nan 0.000 0.517 18 L N 0.737 121.902 121.223 -0.096 0.000 2.371 18 L HA 0.812 5.152 4.340 0.000 0.000 0.262 18 L C -1.174 175.625 176.870 -0.118 0.000 1.006 18 L CA -0.086 54.696 54.840 -0.098 0.000 0.818 18 L CB 2.336 44.328 42.059 -0.111 0.000 1.354 18 L HN 0.581 nan 8.230 nan 0.000 0.415 19 T N 4.740 119.237 114.554 -0.095 0.000 2.812 19 T HA 0.612 4.963 4.350 0.000 0.000 0.282 19 T C -0.449 174.206 174.700 -0.075 0.000 0.990 19 T CA -0.130 61.911 62.100 -0.098 0.000 0.960 19 T CB 1.080 69.907 68.868 -0.069 0.000 0.948 19 T HN 0.438 nan 8.240 nan 0.000 0.438 20 I N 3.639 124.157 120.570 -0.087 0.000 2.404 20 I HA 0.408 4.578 4.170 0.000 0.000 0.293 20 I C -0.272 175.883 176.117 0.063 0.000 0.992 20 I CA -0.928 60.378 61.300 0.010 0.000 1.149 20 I CB 1.398 39.453 38.000 0.091 0.000 1.315 20 I HN 0.431 nan 8.210 nan 0.000 0.446 21 N N 4.911 123.643 118.700 0.053 0.000 2.372 21 N HA 0.450 5.190 4.740 0.000 0.000 0.291 21 N C -1.385 174.093 175.510 -0.053 0.000 1.024 21 N CA -0.358 52.703 53.050 0.018 0.000 0.873 21 N CB 2.020 40.506 38.487 -0.002 0.000 1.206 21 N HN 0.467 nan 8.380 nan 0.000 0.486 22 c N 1.337 119.809 118.600 -0.214 0.000 2.417 22 c HA 0.631 5.201 4.570 0.000 0.000 0.324 22 c C 0.155 174.061 174.090 -0.307 0.000 1.240 22 c CA -0.810 55.257 56.329 -0.436 0.000 1.632 22 c CB 1.417 43.288 42.510 -1.065 0.000 2.241 22 c HN 0.448 nan 8.230 nan 0.000 0.499 23 V N 5.331 125.164 119.914 -0.135 0.000 2.577 23 V HA 0.553 4.673 4.120 0.000 0.000 0.303 23 V C -0.854 175.263 176.094 0.039 0.000 1.042 23 V CA -0.494 61.801 62.300 -0.007 0.000 0.872 23 V CB 1.575 33.396 31.823 -0.004 0.000 0.998 23 V HN 0.761 nan 8.190 nan 0.000 0.423 24 L N 8.554 129.839 121.223 0.103 0.000 2.325 24 L HA 0.530 4.870 4.340 0.000 0.000 0.284 24 L C 0.272 177.142 176.870 -0.000 0.000 1.089 24 L CA 0.616 55.500 54.840 0.073 0.000 0.836 24 L CB 0.132 42.244 42.059 0.088 0.000 1.184 24 L HN 0.653 nan 8.230 nan 0.000 0.444 25 R N 3.897 124.393 120.500 -0.006 0.000 2.668 25 R HA 0.393 4.733 4.340 0.000 0.000 0.279 25 R C -0.450 175.827 176.300 -0.039 0.000 0.976 25 R CA -0.739 55.346 56.100 -0.024 0.000 0.978 25 R CB 1.088 31.383 30.300 -0.009 0.000 1.133 25 R HN 0.654 nan 8.270 nan 0.000 0.484 26 D N -0.855 119.517 120.400 -0.047 0.000 2.981 26 D HA -0.155 4.486 4.640 0.000 0.000 0.223 26 D C -0.873 175.387 176.300 -0.068 0.000 1.151 26 D CA 1.398 55.374 54.000 -0.040 0.000 0.827 26 D CB -1.054 39.740 40.800 -0.011 0.000 1.101 26 D HN 0.668 nan 8.370 nan 0.000 0.426 27 A N -0.429 122.292 122.820 -0.164 0.000 2.330 27 A HA 0.669 4.989 4.320 0.000 0.000 0.327 27 A C 1.026 178.433 177.584 -0.296 0.000 1.155 27 A CA -0.285 51.538 52.037 -0.357 0.000 0.803 27 A CB 1.612 20.157 19.000 -0.759 0.000 1.208 27 A HN -0.040 nan 8.150 nan 0.000 0.477 28 S N 0.086 115.673 115.700 -0.190 0.000 2.540 28 S HA 0.174 4.644 4.470 0.000 0.000 0.218 28 S C 0.055 174.641 174.600 -0.023 0.000 0.977 28 S CA 0.154 58.314 58.200 -0.066 0.000 0.918 28 S CB -0.401 62.813 63.200 0.023 0.000 0.806 28 S HN 0.732 nan 8.310 nan 0.000 0.496 29 Y N 0.545 120.852 120.300 0.012 0.000 2.453 29 Y HA 0.855 5.405 4.550 0.000 0.000 0.326 29 Y C 0.025 175.931 175.900 0.010 0.000 1.186 29 Y CA -2.162 55.944 58.100 0.010 0.000 1.200 29 Y CB 0.179 38.644 38.460 0.009 0.000 1.247 29 Y HN -0.041 nan 8.280 nan 0.000 0.482 30 A N 2.526 125.447 122.820 0.168 0.000 2.351 30 A HA 0.418 4.738 4.320 0.000 0.000 0.257 30 A C -0.617 177.057 177.584 0.151 0.000 1.087 30 A CA -0.675 51.416 52.037 0.089 0.000 0.798 30 A CB 0.233 19.274 19.000 0.070 0.000 1.033 30 A HN 0.852 nan 8.150 nan 0.000 0.488 31 L N 2.515 123.777 121.223 0.064 0.000 2.462 31 L HA 0.466 4.807 4.340 0.000 0.000 0.272 31 L C 0.886 177.773 176.870 0.028 0.000 1.166 31 L CA 1.174 56.046 54.840 0.053 0.000 0.880 31 L CB 0.199 42.263 42.059 0.008 0.000 1.142 31 L HN 0.796 nan 8.230 nan 0.000 0.473 32 G N 2.828 111.638 108.800 0.017 0.000 2.882 32 G HA2 0.382 4.342 3.960 0.000 0.000 0.164 32 G HA3 0.382 4.342 3.960 0.000 0.000 0.164 32 G C -0.377 174.467 174.900 -0.092 0.000 1.429 32 G CA 0.107 45.195 45.100 -0.020 0.000 1.059 32 G HN 0.845 nan 8.290 nan 0.000 0.581 33 S N -0.716 114.936 115.700 -0.080 0.000 2.579 33 S HA 0.487 4.957 4.470 0.000 0.000 0.275 33 S C 0.143 174.623 174.600 -0.201 0.000 1.345 33 S CA 0.398 58.537 58.200 -0.101 0.000 1.031 33 S CB 0.966 64.140 63.200 -0.044 0.000 0.892 33 S HN 1.113 nan 8.310 nan 0.000 0.529 34 T N -1.084 113.334 114.554 -0.227 0.000 2.908 34 T HA 0.715 5.065 4.350 0.000 0.000 0.290 34 T C -0.552 174.048 174.700 -0.167 0.000 1.034 34 T CA -0.854 61.029 62.100 -0.362 0.000 1.010 34 T CB 0.705 69.210 68.868 -0.605 0.000 1.068 34 T HN 0.809 nan 8.240 nan 0.000 0.481 35 c N 1.372 119.827 118.600 -0.242 0.000 2.797 35 c HA 0.790 5.360 4.570 0.000 0.000 0.306 35 c C -1.367 172.363 174.090 -0.601 0.000 1.207 35 c CA -0.947 55.196 56.329 -0.310 0.000 1.507 35 c CB 0.786 43.103 42.510 -0.322 0.000 2.028 35 c HN 1.003 nan 8.230 nan 0.000 0.475 36 W N 1.180 122.199 121.300 -0.468 0.000 2.785 36 W HA 0.663 5.323 4.660 0.000 0.000 0.333 36 W C -0.930 175.199 176.519 -0.651 0.000 1.062 36 W CA -0.374 56.740 57.345 -0.386 0.000 1.233 36 W CB 0.827 30.200 29.460 -0.145 0.000 1.413 36 W HN 0.567 nan 8.180 nan 0.000 0.489 37 Y N 1.497 121.922 120.300 0.209 0.000 2.485 37 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 37 Y C 0.099 175.984 175.900 -0.026 0.000 0.998 37 Y CA -1.497 56.638 58.100 0.058 0.000 1.059 37 Y CB 2.153 40.629 38.460 0.027 0.000 1.234 37 Y HN 0.271 nan 8.280 nan 0.000 0.461 38 R N 2.475 122.969 120.500 -0.009 0.000 2.599 38 R HA 0.441 4.782 4.340 0.000 0.000 0.295 38 R C -1.408 174.745 176.300 -0.245 0.000 0.963 38 R CA -0.937 54.992 56.100 -0.284 0.000 0.883 38 R CB 1.476 31.563 30.300 -0.355 0.000 1.171 38 R HN 0.695 nan 8.270 nan 0.000 0.450 39 K N 4.531 124.751 120.400 -0.300 0.000 2.425 39 K HA 0.243 4.563 4.320 0.000 0.000 0.259 39 K C -0.866 175.610 176.600 -0.207 0.000 0.978 39 K CA -0.535 55.619 56.287 -0.223 0.000 0.883 39 K CB 1.044 33.419 32.500 -0.207 0.000 1.110 39 K HN 0.545 nan 8.250 nan 0.000 0.436 40 K N 1.642 121.951 120.400 -0.151 0.000 2.436 40 K HA 0.059 4.379 4.320 0.000 0.000 0.275 40 K C 0.100 176.661 176.600 -0.066 0.000 0.999 40 K CA 0.035 56.263 56.287 -0.099 0.000 0.980 40 K CB 0.642 33.110 32.500 -0.054 0.000 0.919 40 K HN 0.487 nan 8.250 nan 0.000 0.484 41 S N 0.854 116.533 115.700 -0.036 0.000 2.552 41 S HA 0.111 4.581 4.470 0.000 0.000 0.289 41 S C 1.292 175.882 174.600 -0.016 0.000 1.304 41 S CA 0.911 59.100 58.200 -0.018 0.000 1.063 41 S CB 0.421 63.623 63.200 0.003 0.000 0.848 41 S HN 0.897 nan 8.310 nan 0.000 0.499 42 G N 2.769 111.560 108.800 -0.016 0.000 2.189 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 42 G C 0.512 175.400 174.900 -0.019 0.000 0.975 42 G CA 0.729 45.820 45.100 -0.014 0.000 0.644 42 G HN 0.717 nan 8.290 nan 0.000 0.537 43 E N -1.047 119.134 120.200 -0.031 0.000 2.364 43 E HA 0.316 4.666 4.350 0.000 0.000 0.203 43 E C 1.997 178.572 176.600 -0.042 0.000 0.888 43 E CA 0.246 56.626 56.400 -0.034 0.000 0.989 43 E CB 0.059 29.737 29.700 -0.038 0.000 0.985 43 E HN 1.162 nan 8.360 nan 0.000 0.499 44 G N 3.552 112.318 108.800 -0.057 0.000 2.280 44 G HA2 -0.304 3.656 3.960 0.000 0.000 0.282 44 G HA3 -0.304 3.656 3.960 0.000 0.000 0.282 44 G C -0.026 174.828 174.900 -0.076 0.000 1.000 44 G CA 0.926 45.986 45.100 -0.067 0.000 0.751 44 G HN 0.353 nan 8.290 nan 0.000 0.515 45 N N 0.181 118.835 118.700 -0.076 0.000 2.425 45 N HA 0.383 5.123 4.740 0.000 0.000 0.268 45 N C -0.581 174.852 175.510 -0.129 0.000 0.991 45 N CA -0.648 52.354 53.050 -0.080 0.000 0.931 45 N CB 1.803 40.264 38.487 -0.043 0.000 1.130 45 N HN 0.390 nan 8.380 nan 0.000 0.493 46 E N 1.159 121.237 120.200 -0.204 0.000 2.044 46 E HA 0.075 4.425 4.350 0.000 0.000 0.282 46 E C -1.024 175.497 176.600 -0.132 0.000 1.031 46 E CA -0.318 55.893 56.400 -0.315 0.000 0.824 46 E CB 0.630 29.815 29.700 -0.859 0.000 1.076 46 E HN 0.613 nan 8.360 nan 0.000 0.395 47 E N 2.561 122.742 120.200 -0.032 0.000 2.195 47 E HA 0.297 4.647 4.350 0.000 0.000 0.271 47 E C -0.906 175.786 176.600 0.154 0.000 0.923 47 E CA -0.757 55.675 56.400 0.055 0.000 0.790 47 E CB 1.293 30.995 29.700 0.004 0.000 1.155 47 E HN 0.345 nan 8.360 nan 0.000 0.402 48 S N 2.906 118.715 115.700 0.181 0.000 2.562 48 S HA 0.178 4.648 4.470 0.000 0.000 0.281 48 S C 0.129 174.713 174.600 -0.027 0.000 1.333 48 S CA -0.173 58.073 58.200 0.077 0.000 1.052 48 S CB 0.192 63.412 63.200 0.033 0.000 0.884 48 S HN 0.370 nan 8.310 nan 0.000 0.506 49 I N 2.922 123.431 120.570 -0.101 0.000 2.331 49 I HA 0.164 4.335 4.170 0.000 0.000 0.292 49 I C 0.561 176.609 176.117 -0.114 0.000 0.998 49 I CA -0.443 60.751 61.300 -0.176 0.000 1.267 49 I CB 1.321 39.124 38.000 -0.328 0.000 1.386 49 I HN 0.590 nan 8.210 nan 0.000 0.476 50 S N 5.815 121.476 115.700 -0.065 0.000 2.531 50 S HA 0.264 4.734 4.470 0.000 0.000 0.279 50 S C -0.187 174.428 174.600 0.026 0.000 1.305 50 S CA -0.834 57.367 58.200 0.000 0.000 1.058 50 S CB 0.498 63.725 63.200 0.046 0.000 0.899 50 S HN 0.463 nan 8.310 nan 0.000 0.493 51 K N 1.970 122.391 120.400 0.035 0.000 2.270 51 K HA 0.610 4.930 4.320 0.000 0.000 0.276 51 K C 0.702 177.347 176.600 0.076 0.000 1.023 51 K CA 0.307 56.626 56.287 0.053 0.000 0.955 51 K CB 0.679 33.206 32.500 0.044 0.000 0.975 51 K HN 1.085 nan 8.250 nan 0.000 0.471 52 G N 0.536 109.389 108.800 0.089 0.000 2.479 52 G HA2 0.262 4.222 3.960 0.000 0.000 0.686 52 G HA3 0.262 4.222 3.960 0.000 0.000 0.686 52 G C 0.227 175.160 174.900 0.055 0.000 1.295 52 G CA -0.266 44.870 45.100 0.060 0.000 0.922 52 G HN 0.985 nan 8.290 nan 0.000 0.582 53 G N 0.051 108.854 108.800 0.004 0.000 2.565 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.295 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.295 53 G C 1.145 175.978 174.900 -0.111 0.000 1.165 53 G CA 1.408 46.483 45.100 -0.043 0.000 0.977 53 G HN 1.731 nan 8.290 nan 0.000 0.546 54 R N -0.137 120.218 120.500 -0.240 0.000 2.307 54 R HA 0.226 4.566 4.340 0.000 0.000 0.199 54 R C 0.255 176.324 176.300 -0.386 0.000 1.000 54 R CA 0.605 56.497 56.100 -0.348 0.000 1.023 54 R CB 0.053 30.077 30.300 -0.459 0.000 0.908 54 R HN 0.453 nan 8.270 nan 0.000 0.473 55 Y N 0.621 120.872 120.300 -0.082 0.000 2.417 55 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 55 Y C -0.259 175.555 175.900 -0.143 0.000 0.961 55 Y CA -1.047 56.975 58.100 -0.130 0.000 1.215 55 Y CB 1.375 39.769 38.460 -0.110 0.000 1.120 55 Y HN -0.272 nan 8.280 nan 0.000 0.499 56 V N 3.957 123.850 119.914 -0.035 0.000 2.328 56 V HA 0.186 4.307 4.120 0.000 0.000 0.278 56 V C -0.065 175.962 176.094 -0.113 0.000 1.021 56 V CA -0.904 61.360 62.300 -0.061 0.000 0.838 56 V CB 1.256 33.040 31.823 -0.065 0.000 0.999 56 V HN 0.702 nan 8.190 nan 0.000 0.447 57 E N 3.754 123.907 120.200 -0.077 0.000 2.216 57 E HA 0.592 4.942 4.350 0.000 0.000 0.279 57 E C -0.411 176.206 176.600 0.029 0.000 0.997 57 E CA -0.411 55.958 56.400 -0.053 0.000 0.817 57 E CB 1.466 31.183 29.700 0.029 0.000 1.096 57 E HN 0.808 nan 8.360 nan 0.000 0.393 58 T N -0.045 114.551 114.554 0.071 0.000 2.907 58 T HA 0.632 4.982 4.350 0.000 0.000 0.292 58 T C -0.609 174.197 174.700 0.176 0.000 1.043 58 T CA -0.800 61.356 62.100 0.093 0.000 1.003 58 T CB 1.591 70.492 68.868 0.055 0.000 1.084 58 T HN 0.170 nan 8.240 nan 0.000 0.483 59 V N 2.288 122.288 119.914 0.144 0.000 2.789 59 V HA 0.640 4.760 4.120 0.000 0.000 0.311 59 V C -0.782 175.382 176.094 0.116 0.000 1.073 59 V CA -0.936 61.465 62.300 0.168 0.000 0.921 59 V CB 2.059 33.958 31.823 0.128 0.000 1.009 59 V HN 1.014 nan 8.190 nan 0.000 0.426 60 N N 1.705 120.480 118.700 0.125 0.000 2.623 60 N HA 0.171 4.911 4.740 0.000 0.000 0.256 60 N C 1.026 176.584 175.510 0.080 0.000 1.045 60 N CA 0.310 53.411 53.050 0.085 0.000 0.863 60 N CB 1.984 40.517 38.487 0.077 0.000 1.182 60 N HN 0.728 nan 8.380 nan 0.000 0.523 61 S N 1.466 117.201 115.700 0.058 0.000 2.399 61 S HA -0.083 4.387 4.470 0.000 0.000 0.231 61 S C 1.929 176.551 174.600 0.037 0.000 1.022 61 S CA 1.285 59.512 58.200 0.045 0.000 0.983 61 S CB -0.522 62.697 63.200 0.032 0.000 0.803 61 S HN 0.482 nan 8.310 nan 0.000 0.480 62 G N 1.833 110.653 108.800 0.034 0.000 2.440 62 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 62 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 62 G C 1.610 176.524 174.900 0.024 0.000 1.154 62 G CA 1.185 46.300 45.100 0.025 0.000 0.767 62 G HN 0.861 nan 8.290 nan 0.000 0.552 63 S N -0.607 115.114 115.700 0.035 0.000 2.577 63 S HA 0.237 4.707 4.470 0.000 0.000 0.219 63 S C 0.773 175.402 174.600 0.048 0.000 0.962 63 S CA 0.313 58.534 58.200 0.034 0.000 0.921 63 S CB 0.021 63.244 63.200 0.039 0.000 0.789 63 S HN 0.447 nan 8.310 nan 0.000 0.497 64 K N 1.093 121.528 120.400 0.059 0.000 3.156 64 K HA -0.131 4.189 4.320 0.000 0.000 0.266 64 K C -0.814 175.889 176.600 0.171 0.000 0.966 64 K CA 0.589 56.929 56.287 0.087 0.000 0.719 64 K CB -2.230 30.289 32.500 0.032 0.000 1.333 64 K HN 0.442 nan 8.250 nan 0.000 0.468 65 S N 0.257 116.074 115.700 0.194 0.000 2.536 65 S HA 0.843 5.313 4.470 0.000 0.000 0.298 65 S C -0.492 174.331 174.600 0.372 0.000 1.083 65 S CA -0.948 57.387 58.200 0.225 0.000 0.995 65 S CB 1.165 64.431 63.200 0.110 0.000 1.058 65 S HN 0.360 nan 8.310 nan 0.000 0.488 66 F N -0.979 119.041 119.950 0.118 0.000 2.608 66 F HA 0.871 5.398 4.527 0.000 0.000 0.309 66 F C -0.598 175.399 175.800 0.329 0.000 1.103 66 F CA -0.708 57.410 58.000 0.196 0.000 0.954 66 F CB 1.279 40.400 39.000 0.201 0.000 1.267 66 F HN 0.405 nan 8.300 nan 0.000 0.444 67 S N 2.419 118.346 115.700 0.379 0.000 2.595 67 S HA 0.780 5.250 4.470 0.000 0.000 0.281 67 S C -1.911 172.632 174.600 -0.095 0.000 1.117 67 S CA -0.716 57.595 58.200 0.186 0.000 0.873 67 S CB 2.212 65.446 63.200 0.056 0.000 1.108 67 S HN 0.808 nan 8.310 nan 0.000 0.477 68 L N 2.227 123.142 121.223 -0.513 0.000 2.385 68 L HA 0.651 4.991 4.340 0.000 0.000 0.273 68 L C -0.574 176.052 176.870 -0.407 0.000 0.990 68 L CA -0.344 54.031 54.840 -0.775 0.000 0.821 68 L CB 1.515 42.592 42.059 -1.636 0.000 1.279 68 L HN 0.699 nan 8.230 nan 0.000 0.412 69 R N 5.409 125.746 120.500 -0.271 0.000 2.445 69 R HA 0.671 5.011 4.340 0.000 0.000 0.308 69 R C -1.427 174.776 176.300 -0.162 0.000 0.961 69 R CA -0.589 55.402 56.100 -0.182 0.000 0.862 69 R CB 1.018 31.244 30.300 -0.123 0.000 1.144 69 R HN 0.745 nan 8.270 nan 0.000 0.447 70 I N 4.255 124.728 120.570 -0.163 0.000 2.339 70 I HA 0.285 4.455 4.170 0.000 0.000 0.290 70 I C -0.246 175.781 176.117 -0.151 0.000 0.994 70 I CA -0.920 60.287 61.300 -0.154 0.000 1.191 70 I CB 1.604 39.510 38.000 -0.157 0.000 1.343 70 I HN 0.521 nan 8.210 nan 0.000 0.458 71 N N 4.962 123.562 118.700 -0.166 0.000 2.472 71 N HA 0.212 4.952 4.740 0.000 0.000 0.289 71 N C -0.607 174.829 175.510 -0.123 0.000 1.156 71 N CA -0.374 52.599 53.050 -0.127 0.000 0.940 71 N CB 1.133 39.551 38.487 -0.114 0.000 1.200 71 N HN 0.526 nan 8.380 nan 0.000 0.511 72 D N 0.602 120.949 120.400 -0.089 0.000 2.746 72 D HA -0.176 4.464 4.640 0.000 0.000 0.241 72 D C -0.270 175.989 176.300 -0.068 0.000 1.140 72 D CA 0.581 54.537 54.000 -0.073 0.000 0.707 72 D CB -1.070 39.684 40.800 -0.076 0.000 1.034 72 D HN 0.389 nan 8.370 nan 0.000 0.423 73 L N 0.405 121.593 121.223 -0.059 0.000 2.456 73 L HA 0.210 4.550 4.340 0.000 0.000 0.272 73 L C 1.669 178.525 176.870 -0.023 0.000 1.189 73 L CA 0.631 55.446 54.840 -0.042 0.000 0.846 73 L CB 0.719 42.756 42.059 -0.038 0.000 1.111 73 L HN 0.280 nan 8.230 nan 0.000 0.475 74 T N -1.857 112.692 114.554 -0.008 0.000 2.831 74 T HA 0.312 4.663 4.350 0.000 0.000 0.287 74 T C 1.050 175.762 174.700 0.020 0.000 1.070 74 T CA -0.213 61.888 62.100 0.003 0.000 1.010 74 T CB 1.272 70.140 68.868 0.000 0.000 1.264 74 T HN 0.332 nan 8.240 nan 0.000 0.532 75 V N -0.860 119.066 119.914 0.019 0.000 2.688 75 V HA -0.091 4.029 4.120 0.000 0.000 0.256 75 V C 2.026 178.144 176.094 0.040 0.000 1.084 75 V CA 1.857 64.174 62.300 0.028 0.000 1.103 75 V CB -1.325 30.510 31.823 0.020 0.000 0.688 75 V HN 0.894 nan 8.190 nan 0.000 0.480 76 E N 0.391 120.615 120.200 0.039 0.000 2.268 76 E HA -0.148 4.202 4.350 0.000 0.000 0.195 76 E C 1.514 178.165 176.600 0.084 0.000 0.995 76 E CA 1.216 57.645 56.400 0.049 0.000 0.836 76 E CB -0.172 29.552 29.700 0.040 0.000 0.763 76 E HN 0.722 nan 8.360 nan 0.000 0.491 77 D N 0.573 121.036 120.400 0.104 0.000 2.349 77 D HA 0.004 4.644 4.640 0.000 0.000 0.224 77 D C 0.839 177.283 176.300 0.240 0.000 1.029 77 D CA 0.199 54.317 54.000 0.195 0.000 0.879 77 D CB 0.005 40.894 40.800 0.148 0.000 0.906 77 D HN 0.026 nan 8.370 nan 0.000 0.528 78 G N -0.068 108.817 108.800 0.143 0.000 2.441 78 G HA2 0.437 4.397 3.960 0.000 0.000 0.243 78 G HA3 0.437 4.397 3.960 0.000 0.000 0.243 78 G C 0.521 175.487 174.900 0.110 0.000 1.281 78 G CA 0.454 45.633 45.100 0.131 0.000 0.854 78 G HN 0.319 nan 8.290 nan 0.000 0.560 79 G N -0.293 108.575 108.800 0.113 0.000 2.350 79 G HA2 0.418 4.378 3.960 0.000 0.000 0.282 79 G HA3 0.418 4.378 3.960 0.000 0.000 0.282 79 G C -0.735 174.175 174.900 0.017 0.000 1.314 79 G CA -0.267 44.834 45.100 0.002 0.000 0.915 79 G HN 0.873 nan 8.290 nan 0.000 0.499 80 T N 0.386 114.859 114.554 -0.135 0.000 2.856 80 T HA 0.706 5.056 4.350 0.000 0.000 0.283 80 T C -1.437 173.136 174.700 -0.213 0.000 1.008 80 T CA -0.043 62.033 62.100 -0.040 0.000 0.997 80 T CB 1.238 70.089 68.868 -0.029 0.000 0.992 80 T HN 0.434 nan 8.240 nan 0.000 0.454 81 Y N 1.185 121.538 120.300 0.088 0.000 2.446 81 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 81 Y C 0.377 176.389 175.900 0.188 0.000 0.984 81 Y CA -1.140 57.049 58.100 0.148 0.000 1.058 81 Y CB 1.833 40.394 38.460 0.168 0.000 1.220 81 Y HN 0.383 nan 8.280 nan 0.000 0.455 82 R N 1.999 122.718 120.500 0.364 0.000 2.574 82 R HA 0.705 5.045 4.340 0.000 0.000 0.288 82 R C -1.309 175.071 176.300 0.133 0.000 1.004 82 R CA -0.607 55.648 56.100 0.257 0.000 0.895 82 R CB 1.053 31.513 30.300 0.266 0.000 1.191 82 R HN 0.973 nan 8.270 nan 0.000 0.444 83 c N 1.316 119.775 118.600 -0.235 0.000 2.351 83 c HA 1.035 5.605 4.570 0.000 0.000 0.359 83 c C 0.506 174.480 174.090 -0.192 0.000 1.193 83 c CA -0.272 55.579 56.329 -0.797 0.000 2.270 83 c CB 0.630 42.276 42.510 -1.440 0.000 2.369 83 c HN 0.908 nan 8.230 nan 0.000 0.553 84 G N 0.983 109.729 108.800 -0.090 0.000 2.608 84 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 84 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 84 G C -1.521 173.404 174.900 0.041 0.000 1.425 84 G CA -1.099 44.074 45.100 0.121 0.000 0.787 84 G HN 0.962 nan 8.290 nan 0.000 0.484 85 L N 0.989 122.241 121.223 0.048 0.000 2.380 85 L HA 0.531 4.871 4.340 0.000 0.000 0.273 85 L C 1.344 178.216 176.870 0.004 0.000 1.138 85 L CA -0.446 54.374 54.840 -0.034 0.000 0.832 85 L CB 0.797 42.872 42.059 0.026 0.000 1.124 85 L HN 0.677 nan 8.230 nan 0.000 0.454 86 G N 1.807 110.586 108.800 -0.035 0.000 2.557 86 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 86 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 86 G C -0.464 174.464 174.900 0.047 0.000 1.237 86 G CA -0.315 44.798 45.100 0.021 0.000 0.978 86 G HN 0.578 nan 8.290 nan 0.000 0.498 87 V N -4.430 115.543 119.914 0.099 0.000 3.141 87 V HA 0.781 4.901 4.120 0.000 0.000 0.312 87 V C 0.906 177.039 176.094 0.065 0.000 1.157 87 V CA -0.010 62.332 62.300 0.070 0.000 1.041 87 V CB 0.995 32.863 31.823 0.075 0.000 1.071 87 V HN 2.676 nan 8.190 nan 0.000 0.441 88 A N 0.524 123.345 122.820 0.001 0.000 2.847 88 A HA 0.170 4.490 4.320 0.000 0.000 0.263 88 A C 2.142 179.732 177.584 0.009 0.000 1.391 88 A CA 1.988 54.014 52.037 -0.019 0.000 0.866 88 A CB -1.831 17.137 19.000 -0.053 0.000 1.057 88 A HN 3.287 nan 8.150 nan 0.000 0.673 89 G N -3.333 105.477 108.800 0.016 0.000 2.159 89 G HA2 0.428 4.388 3.960 0.000 0.000 0.227 89 G HA3 0.428 4.388 3.960 0.000 0.000 0.227 89 G C 0.910 175.827 174.900 0.029 0.000 0.986 89 G CA 0.842 45.951 45.100 0.015 0.000 0.651 89 G HN 2.894 nan 8.290 nan 0.000 0.523 90 G N -1.572 107.259 108.800 0.052 0.000 2.207 90 G HA2 0.197 4.157 3.960 0.000 0.000 0.193 90 G HA3 0.197 4.157 3.960 0.000 0.000 0.193 90 G C -0.096 174.854 174.900 0.084 0.000 1.050 90 G CA 0.248 45.375 45.100 0.045 0.000 0.780 90 G HN 1.584 nan 8.290 nan 0.000 0.504 91 Y N 1.278 121.578 120.300 0.001 0.000 2.335 91 Y HA 0.554 5.104 4.550 0.000 0.000 0.331 91 Y C 0.482 176.407 175.900 0.043 0.000 1.094 91 Y CA -0.364 57.746 58.100 0.017 0.000 1.253 91 Y CB 0.620 39.083 38.460 0.004 0.000 1.203 91 Y HN 0.263 nan 8.280 nan 0.000 0.508 92 c N 5.730 124.045 118.600 -0.476 0.000 2.561 92 c HA 0.612 5.182 4.570 0.000 0.000 0.319 92 c C -1.031 172.875 174.090 -0.306 0.000 1.198 92 c CA -0.707 55.488 56.329 -0.225 0.000 1.665 92 c CB 1.350 43.789 42.510 -0.119 0.000 2.258 92 c HN 0.868 nan 8.230 nan 0.000 0.493 93 D N -0.263 120.186 120.400 0.082 0.000 2.530 93 D HA 0.034 4.675 4.640 0.000 0.000 0.193 93 D C -0.326 175.935 176.300 -0.064 0.000 1.243 93 D CA -0.476 53.544 54.000 0.032 0.000 0.803 93 D CB 0.434 41.238 40.800 0.007 0.000 1.955 93 D HN 0.572 nan 8.370 nan 0.000 0.529 94 Y N 3.697 123.753 120.300 -0.407 0.000 2.298 94 Y HA -0.088 4.462 4.550 0.000 0.000 0.287 94 Y C 1.892 177.591 175.900 -0.334 0.000 1.164 94 Y CA 2.464 60.112 58.100 -0.752 0.000 1.229 94 Y CB -0.099 38.001 38.460 -0.599 0.000 0.977 94 Y HN 0.500 nan 8.280 nan 0.000 0.538 95 A N -0.128 122.504 122.820 -0.314 0.000 2.121 95 A HA -0.103 4.217 4.320 0.000 0.000 0.218 95 A C 2.242 179.689 177.584 -0.229 0.000 1.154 95 A CA 1.257 53.130 52.037 -0.273 0.000 0.679 95 A CB -1.025 17.928 19.000 -0.078 0.000 0.795 95 A HN 0.567 nan 8.150 nan 0.000 0.458 96 L N -0.949 120.172 121.223 -0.170 0.000 2.127 96 L HA -0.250 4.090 4.340 0.000 0.000 0.211 96 L C 2.292 179.072 176.870 -0.150 0.000 1.089 96 L CA 1.033 55.833 54.840 -0.067 0.000 0.757 96 L CB -0.580 41.502 42.059 0.038 0.000 0.899 96 L HN 0.485 nan 8.230 nan 0.000 0.434 97 c N -1.370 117.029 118.600 -0.334 0.000 2.449 97 c HA -0.062 4.508 4.570 0.000 0.000 0.283 97 c C 2.409 176.356 174.090 -0.240 0.000 1.453 97 c CA 0.590 56.742 56.329 -0.295 0.000 1.779 97 c CB -0.775 41.464 42.510 -0.452 0.000 1.779 97 c HN 0.392 nan 8.230 nan 0.000 0.546 98 S N 0.109 115.655 115.700 -0.257 0.000 2.593 98 S HA 0.114 4.584 4.470 0.000 0.000 0.236 98 S C 0.690 175.208 174.600 -0.136 0.000 0.991 98 S CA -0.110 57.983 58.200 -0.177 0.000 0.963 98 S CB 0.053 63.142 63.200 -0.185 0.000 0.865 98 S HN 0.761 nan 8.310 nan 0.000 0.488 99 S N 0.550 116.173 115.700 -0.129 0.000 2.747 99 S HA 0.478 4.949 4.470 0.000 0.000 0.300 99 S C 0.565 175.013 174.600 -0.252 0.000 1.121 99 S CA -0.849 57.267 58.200 -0.140 0.000 0.995 99 S CB 1.081 64.276 63.200 -0.007 0.000 1.113 99 S HN 0.212 nan 8.310 nan 0.000 0.547 100 R N -0.604 119.575 120.500 -0.535 0.000 2.316 100 R HA 0.090 4.430 4.340 0.000 0.000 0.202 100 R C 0.330 176.246 176.300 -0.640 0.000 1.029 100 R CA 1.036 56.729 56.100 -0.678 0.000 1.018 100 R CB -0.324 29.389 30.300 -0.979 0.000 0.888 100 R HN 0.746 nan 8.270 nan 0.000 0.471 101 Y N -1.347 118.929 120.300 -0.040 0.000 2.481 101 Y HA 0.451 5.002 4.550 0.000 0.000 0.247 101 Y C 0.648 176.524 175.900 -0.040 0.000 1.151 101 Y CA -0.541 57.532 58.100 -0.045 0.000 1.238 101 Y CB 0.986 39.424 38.460 -0.036 0.000 1.179 101 Y HN -0.019 nan 8.280 nan 0.000 0.524 102 A N 0.032 122.883 122.820 0.052 0.000 2.557 102 A HA 0.743 5.063 4.320 0.000 0.000 0.292 102 A C -1.371 176.227 177.584 0.023 0.000 1.139 102 A CA -0.853 51.213 52.037 0.048 0.000 0.665 102 A CB 1.595 20.638 19.000 0.072 0.000 1.285 102 A HN 0.099 nan 8.150 nan 0.000 0.433 103 E N -0.846 119.384 120.200 0.049 0.000 2.340 103 E HA 0.601 4.951 4.350 0.000 0.000 0.273 103 E C -1.551 175.087 176.600 0.064 0.000 0.891 103 E CA -0.584 55.844 56.400 0.047 0.000 0.757 103 E CB 2.256 32.003 29.700 0.078 0.000 1.231 103 E HN 0.693 nan 8.360 nan 0.000 0.439 104 c N 1.022 119.650 118.600 0.046 0.000 2.971 104 c HA 0.720 5.290 4.570 0.000 0.000 0.310 104 c C 0.804 174.920 174.090 0.043 0.000 1.285 104 c CA -0.723 55.646 56.329 0.066 0.000 1.593 104 c CB 1.448 44.004 42.510 0.077 0.000 2.076 104 c HN 0.929 nan 8.230 nan 0.000 0.472 105 G N 0.412 109.225 108.800 0.021 0.000 2.651 105 G HA2 0.290 4.250 3.960 0.000 0.000 0.260 105 G HA3 0.290 4.250 3.960 0.000 0.000 0.260 105 G C 0.143 175.066 174.900 0.038 0.000 1.216 105 G CA 0.010 45.112 45.100 0.004 0.000 0.913 105 G HN 0.799 nan 8.290 nan 0.000 0.535 106 D N -0.349 120.072 120.400 0.034 0.000 2.363 106 D HA 0.272 4.913 4.640 0.000 0.000 0.226 106 D C 1.479 177.817 176.300 0.062 0.000 1.020 106 D CA 1.418 55.446 54.000 0.046 0.000 0.892 106 D CB 0.050 40.870 40.800 0.032 0.000 0.900 106 D HN 0.925 nan 8.370 nan 0.000 0.531 107 G N -0.680 108.165 108.800 0.076 0.000 2.662 107 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 107 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 107 G C -0.540 174.426 174.900 0.111 0.000 1.271 107 G CA -0.721 44.443 45.100 0.107 0.000 0.816 107 G HN 0.037 nan 8.290 nan 0.000 0.608 108 T N 0.863 115.512 114.554 0.158 0.000 2.847 108 T HA 0.723 5.073 4.350 0.000 0.000 0.291 108 T C 0.419 175.224 174.700 0.175 0.000 0.998 108 T CA 0.506 62.698 62.100 0.153 0.000 0.967 108 T CB 1.589 70.555 68.868 0.163 0.000 0.954 108 T HN 1.840 nan 8.240 nan 0.000 0.441 109 A N 3.608 126.499 122.820 0.117 0.000 2.310 109 A HA 0.627 4.947 4.320 0.000 0.000 0.300 109 A C 0.034 177.685 177.584 0.112 0.000 1.269 109 A CA -0.466 51.636 52.037 0.107 0.000 0.909 109 A CB 0.042 19.082 19.000 0.066 0.000 1.144 109 A HN 0.692 nan 8.150 nan 0.000 0.540 110 V N 3.286 123.295 119.914 0.158 0.000 2.394 110 V HA 0.443 4.563 4.120 0.000 0.000 0.282 110 V C 0.338 176.493 176.094 0.101 0.000 1.031 110 V CA -0.174 62.204 62.300 0.131 0.000 0.881 110 V CB 1.515 33.447 31.823 0.182 0.000 0.982 110 V HN 0.873 nan 8.190 nan 0.000 0.451 111 T N 4.557 119.148 114.554 0.063 0.000 2.792 111 T HA 0.552 4.902 4.350 0.000 0.000 0.280 111 T C -0.416 174.305 174.700 0.035 0.000 0.990 111 T CA -0.351 61.777 62.100 0.047 0.000 0.960 111 T CB 1.575 70.463 68.868 0.033 0.000 0.939 111 T HN 0.347 nan 8.240 nan 0.000 0.439 112 V N 5.134 125.069 119.914 0.035 0.000 2.357 112 V HA 0.364 4.484 4.120 0.000 0.000 0.284 112 V C 0.366 176.469 176.094 0.016 0.000 1.018 112 V CA -1.164 61.149 62.300 0.022 0.000 0.841 112 V CB 1.208 33.045 31.823 0.023 0.000 0.991 112 V HN 0.764 nan 8.190 nan 0.000 0.437 113 N N 0.000 118.706 118.700 0.010 0.000 1.763 113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 113 N CA 0.000 53.054 53.050 0.007 0.000 0.885 113 N CB 0.000 38.490 38.487 0.004 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667