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 3njf_1_C DATA FIRST_RESID 5 DATA SEQUENCE QGLAQFIKVN VTLENGEPVF IFTDANGQVC QGDITVTQAG TITYLLNDQT DATA SEQUENCE LKGLKFVGVG FVTPFDGIID AVTISSDGML VQLVDLDKTP GTTKFQFVLS DATA SEQUENCE NTANTLLVLS PD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 5 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 5 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 6 G N -0.124 108.670 108.800 -0.011 0.000 2.887 6 G HA2 0.715 4.687 3.960 0.020 0.000 0.277 6 G HA3 0.715 4.687 3.960 0.020 0.000 0.277 6 G C -1.611 173.279 174.900 -0.017 0.000 1.346 6 G CA -0.748 44.342 45.100 -0.016 0.000 1.058 6 G HN 0.406 nan 8.290 nan 0.000 0.535 7 L N 0.915 122.121 121.223 -0.027 0.000 2.290 7 L HA 0.675 5.027 4.340 0.020 0.000 0.284 7 L C 0.578 177.406 176.870 -0.071 0.000 1.078 7 L CA -0.738 54.083 54.840 -0.032 0.000 0.815 7 L CB 0.786 42.827 42.059 -0.030 0.000 1.162 7 L HN 0.558 nan 8.230 nan 0.000 0.435 8 A N 6.123 128.902 122.820 -0.069 0.000 2.366 8 A HA 0.504 4.836 4.320 0.020 0.000 0.322 8 A C -0.198 177.233 177.584 -0.255 0.000 1.397 8 A CA -0.539 51.381 52.037 -0.195 0.000 0.984 8 A CB -0.159 18.764 19.000 -0.128 0.000 1.149 8 A HN 0.775 nan 8.150 nan 0.000 0.540 9 Q N 0.990 120.582 119.800 -0.348 0.000 2.230 9 Q HA 0.588 4.941 4.340 0.020 0.000 0.248 9 Q C -1.541 174.123 176.000 -0.560 0.000 0.915 9 Q CA 0.043 55.684 55.803 -0.270 0.000 0.900 9 Q CB 1.635 30.262 28.738 -0.184 0.000 1.229 9 Q HN 0.663 nan 8.270 nan 0.000 0.439 10 F N 1.849 121.745 119.950 -0.090 0.000 2.507 10 F HA 0.483 5.022 4.527 0.020 0.000 0.328 10 F C -0.305 175.456 175.800 -0.065 0.000 1.136 10 F CA -0.774 57.174 58.000 -0.087 0.000 0.930 10 F CB 1.284 40.266 39.000 -0.029 0.000 1.166 10 F HN 0.247 nan 8.300 nan 0.000 0.436 11 I N 2.661 123.256 120.570 0.041 0.000 2.608 11 I HA 0.371 4.553 4.170 0.020 0.000 0.295 11 I C -0.684 175.608 176.117 0.291 0.000 1.049 11 I CA -0.948 60.443 61.300 0.151 0.000 1.063 11 I CB 2.362 40.446 38.000 0.140 0.000 1.248 11 I HN 0.518 nan 8.210 nan 0.000 0.424 12 K N 4.331 124.924 120.400 0.322 0.000 2.274 12 K HA 0.565 4.897 4.320 0.020 0.000 0.262 12 K C -1.332 175.464 176.600 0.327 0.000 0.961 12 K CA -0.447 56.011 56.287 0.285 0.000 0.833 12 K CB 1.635 34.241 32.500 0.176 0.000 1.102 12 K HN 0.385 nan 8.250 nan 0.000 0.436 13 V N 5.731 125.817 119.914 0.286 0.000 2.288 13 V HA 0.165 4.297 4.120 0.020 0.000 0.266 13 V C -0.352 175.716 176.094 -0.043 0.000 1.048 13 V CA -0.841 61.548 62.300 0.147 0.000 0.842 13 V CB 0.341 32.269 31.823 0.175 0.000 1.064 13 V HN 0.780 nan 8.190 nan 0.000 0.472 14 N N 3.672 122.297 118.700 -0.126 0.000 2.499 14 N HA 0.506 5.258 4.740 0.020 0.000 0.281 14 N C -0.830 174.500 175.510 -0.300 0.000 1.098 14 N CA -0.285 52.666 53.050 -0.165 0.000 0.979 14 N CB 2.620 41.036 38.487 -0.119 0.000 1.121 14 N HN 0.345 nan 8.380 nan 0.000 0.466 15 V N 1.168 120.879 119.914 -0.339 0.000 2.531 15 V HA 0.451 4.583 4.120 0.020 0.000 0.301 15 V C 0.274 176.162 176.094 -0.344 0.000 1.034 15 V CA -0.747 61.246 62.300 -0.511 0.000 0.865 15 V CB 1.584 32.988 31.823 -0.698 0.000 0.995 15 V HN 0.797 nan 8.190 nan 0.000 0.424 16 T N 2.165 116.532 114.554 -0.312 0.000 2.926 16 T HA 0.804 5.167 4.350 0.020 0.000 0.289 16 T C -0.647 173.940 174.700 -0.188 0.000 1.054 16 T CA -0.832 61.146 62.100 -0.203 0.000 1.015 16 T CB 1.822 70.601 68.868 -0.149 0.000 1.167 16 T HN 0.347 nan 8.240 nan 0.000 0.526 17 L N 0.851 121.995 121.223 -0.131 0.000 2.322 17 L HA 0.614 4.966 4.340 0.020 0.000 0.279 17 L C -0.016 176.808 176.870 -0.076 0.000 1.036 17 L CA -0.569 54.210 54.840 -0.102 0.000 0.807 17 L CB 1.401 43.412 42.059 -0.081 0.000 1.226 17 L HN 0.788 nan 8.230 nan 0.000 0.433 18 E N 3.355 123.519 120.200 -0.060 0.000 2.287 18 E HA 0.219 4.581 4.350 0.020 0.000 0.274 18 E C -0.933 175.649 176.600 -0.029 0.000 0.896 18 E CA -0.620 55.755 56.400 -0.042 0.000 0.788 18 E CB 1.354 31.031 29.700 -0.039 0.000 1.244 18 E HN 0.566 nan 8.360 nan 0.000 0.408 19 N N 1.866 120.552 118.700 -0.024 0.000 2.747 19 N HA -0.220 4.532 4.740 0.020 0.000 0.249 19 N C 0.637 176.136 175.510 -0.018 0.000 1.107 19 N CA 1.281 54.320 53.050 -0.018 0.000 0.707 19 N CB -1.168 37.312 38.487 -0.011 0.000 1.054 19 N HN 1.040 nan 8.380 nan 0.000 0.555 20 G N -1.254 107.531 108.800 -0.025 0.000 2.168 20 G HA2 -0.323 3.649 3.960 0.020 0.000 0.263 20 G HA3 -0.323 3.649 3.960 0.020 0.000 0.263 20 G C -0.225 174.658 174.900 -0.027 0.000 0.977 20 G CA 0.991 46.075 45.100 -0.026 0.000 0.659 20 G HN 0.494 nan 8.290 nan 0.000 0.533 21 E N 0.209 120.392 120.200 -0.029 0.000 2.317 21 E HA 0.470 4.832 4.350 0.020 0.000 0.270 21 E C -2.690 173.883 176.600 -0.046 0.000 0.885 21 E CA -1.945 54.441 56.400 -0.024 0.000 0.760 21 E CB 2.526 32.225 29.700 -0.002 0.000 1.227 21 E HN 0.141 nan 8.360 nan 0.000 0.434 22 P HA 0.184 nan 4.420 nan 0.000 0.275 22 P C -0.411 176.822 177.300 -0.111 0.000 1.227 22 P CA -0.281 62.729 63.100 -0.149 0.000 0.781 22 P CB 0.897 32.487 31.700 -0.183 0.000 0.906 23 V N 4.157 123.935 119.914 -0.227 0.000 2.656 23 V HA 0.407 4.539 4.120 0.020 0.000 0.307 23 V C -0.337 175.575 176.094 -0.302 0.000 1.051 23 V CA -0.483 61.750 62.300 -0.113 0.000 0.893 23 V CB 1.538 33.313 31.823 -0.080 0.000 0.999 23 V HN 0.358 nan 8.190 nan 0.000 0.426 24 F N 4.776 124.608 119.950 -0.196 0.000 2.426 24 F HA 0.656 5.194 4.527 0.018 0.000 0.348 24 F C 0.024 175.513 175.800 -0.518 0.000 1.124 24 F CA -0.428 57.337 58.000 -0.392 0.000 1.008 24 F CB 1.492 40.237 39.000 -0.426 0.000 1.139 24 F HN 0.213 nan 8.300 nan 0.000 0.452 25 I N 4.487 124.814 120.570 -0.404 0.000 2.410 25 I HA 0.309 4.492 4.170 0.020 0.000 0.286 25 I C -0.936 174.978 176.117 -0.337 0.000 1.009 25 I CA -0.507 60.613 61.300 -0.301 0.000 1.111 25 I CB 1.041 38.962 38.000 -0.131 0.000 1.262 25 I HN 0.326 nan 8.210 nan 0.000 0.443 26 F N 3.661 123.687 119.950 0.126 0.000 2.375 26 F HA 0.537 5.075 4.527 0.019 0.000 0.333 26 F C 0.810 176.678 175.800 0.113 0.000 1.104 26 F CA -0.382 57.705 58.000 0.145 0.000 1.149 26 F CB 1.437 40.546 39.000 0.183 0.000 1.190 26 F HN 0.223 nan 8.300 nan 0.000 0.533 27 T N 1.969 116.710 114.554 0.313 0.000 2.881 27 T HA 0.337 4.699 4.350 0.020 0.000 0.290 27 T C -0.958 173.856 174.700 0.189 0.000 1.000 27 T CA -0.862 61.354 62.100 0.194 0.000 0.978 27 T CB 0.870 69.815 68.868 0.128 0.000 0.997 27 T HN 0.621 nan 8.240 nan 0.000 0.443 28 D N 2.156 122.642 120.400 0.144 0.000 2.451 28 D HA 0.515 5.167 4.640 0.020 0.000 0.259 28 D C 1.553 177.914 176.300 0.102 0.000 1.201 28 D CA -0.497 53.577 54.000 0.123 0.000 1.028 28 D CB 0.284 41.142 40.800 0.098 0.000 1.095 28 D HN 0.443 nan 8.370 nan 0.000 0.539 29 A N 0.027 122.904 122.820 0.096 0.000 1.978 29 A HA -0.232 4.100 4.320 0.020 0.000 0.220 29 A C 1.640 179.249 177.584 0.042 0.000 1.170 29 A CA 1.312 53.390 52.037 0.068 0.000 0.636 29 A CB -0.808 18.235 19.000 0.072 0.000 0.810 29 A HN 0.570 nan 8.150 nan 0.000 0.448 30 N N -0.830 117.898 118.700 0.046 0.000 2.515 30 N HA 0.090 4.842 4.740 0.020 0.000 0.185 30 N C 1.176 176.706 175.510 0.035 0.000 1.109 30 N CA 1.112 54.182 53.050 0.034 0.000 0.903 30 N CB 0.113 38.621 38.487 0.035 0.000 0.969 30 N HN 0.707 nan 8.380 nan 0.000 0.450 31 G N 0.644 109.471 108.800 0.045 0.000 2.141 31 G HA2 -0.270 3.702 3.960 0.020 0.000 0.242 31 G HA3 -0.270 3.702 3.960 0.020 0.000 0.242 31 G C -0.097 174.832 174.900 0.048 0.000 0.982 31 G CA -0.232 44.894 45.100 0.043 0.000 0.662 31 G HN 0.385 nan 8.290 nan 0.000 0.527 32 Q N -0.155 119.680 119.800 0.057 0.000 2.243 32 Q HA 0.552 4.905 4.340 0.020 0.000 0.252 32 Q C 0.729 176.778 176.000 0.082 0.000 0.909 32 Q CA -0.705 55.133 55.803 0.060 0.000 0.922 32 Q CB 2.022 30.792 28.738 0.054 0.000 1.215 32 Q HN 0.177 nan 8.270 nan 0.000 0.427 33 V N 3.233 123.194 119.914 0.078 0.000 2.617 33 V HA -0.069 4.063 4.120 0.020 0.000 0.304 33 V C 0.380 176.546 176.094 0.120 0.000 1.040 33 V CA -0.056 62.306 62.300 0.102 0.000 1.149 33 V CB -0.710 31.160 31.823 0.077 0.000 0.914 33 V HN 0.932 nan 8.190 nan 0.000 0.487 34 C N 3.958 123.364 119.300 0.176 0.000 2.771 34 C HA 0.470 4.942 4.460 0.020 0.000 0.333 34 C C 1.278 176.394 174.990 0.211 0.000 1.267 34 C CA -0.790 58.325 59.018 0.161 0.000 1.721 34 C CB 1.767 29.590 27.740 0.139 0.000 2.222 34 C HN 0.722 nan 8.230 nan 0.000 0.485 35 Q N 0.190 120.073 119.800 0.138 0.000 2.297 35 Q HA 0.142 4.495 4.340 0.020 0.000 0.204 35 Q C 1.702 177.764 176.000 0.104 0.000 0.962 35 Q CA 2.237 58.118 55.803 0.129 0.000 0.879 35 Q CB -0.100 28.673 28.738 0.057 0.000 0.947 35 Q HN 1.435 nan 8.270 nan 0.000 0.462 36 G N 0.429 109.208 108.800 -0.034 0.000 2.397 36 G HA2 -0.215 3.757 3.960 0.020 0.000 0.211 36 G HA3 -0.215 3.757 3.960 0.020 0.000 0.211 36 G C -0.176 174.567 174.900 -0.261 0.000 1.077 36 G CA 0.008 44.806 45.100 -0.502 0.000 0.649 36 G HN 0.432 nan 8.290 nan 0.000 0.511 37 D N 1.442 121.753 120.400 -0.149 0.000 2.506 37 D HA 0.488 5.140 4.640 0.020 0.000 0.234 37 D C 0.842 177.139 176.300 -0.005 0.000 1.143 37 D CA 0.761 54.720 54.000 -0.069 0.000 0.871 37 D CB 0.689 41.460 40.800 -0.048 0.000 1.190 37 D HN 0.525 nan 8.370 nan 0.000 0.459 38 I N 0.506 121.094 120.570 0.030 0.000 2.934 38 I HA 0.267 4.449 4.170 0.020 0.000 0.306 38 I C -0.039 176.095 176.117 0.029 0.000 1.110 38 I CA -0.770 60.551 61.300 0.034 0.000 1.019 38 I CB 2.431 40.460 38.000 0.049 0.000 1.227 38 I HN 0.087 nan 8.210 nan 0.000 0.434 39 T N 3.413 117.978 114.554 0.017 0.000 2.807 39 T HA 0.477 4.839 4.350 0.020 0.000 0.279 39 T C -0.574 174.129 174.700 0.005 0.000 0.993 39 T CA -0.395 61.712 62.100 0.013 0.000 0.970 39 T CB 1.836 70.710 68.868 0.010 0.000 0.950 39 T HN 0.196 nan 8.240 nan 0.000 0.441 40 V N 3.848 123.764 119.914 0.003 0.000 2.334 40 V HA 0.316 4.448 4.120 0.020 0.000 0.281 40 V C 1.465 177.556 176.094 -0.006 0.000 1.016 40 V CA -0.486 61.810 62.300 -0.007 0.000 0.832 40 V CB 1.130 32.946 31.823 -0.012 0.000 0.999 40 V HN 1.137 nan 8.190 nan 0.000 0.439 41 T N 1.531 116.081 114.554 -0.007 0.000 3.037 41 T HA 0.205 4.567 4.350 0.020 0.000 0.251 41 T C 0.399 175.094 174.700 -0.008 0.000 1.079 41 T CA 0.422 62.519 62.100 -0.005 0.000 1.067 41 T CB 0.145 69.012 68.868 -0.003 0.000 0.948 41 T HN 0.755 nan 8.240 nan 0.000 0.496 42 Q N -0.230 119.563 119.800 -0.012 0.000 2.685 42 Q HA 0.739 5.091 4.340 0.020 0.000 0.301 42 Q C -1.078 174.909 176.000 -0.021 0.000 0.924 42 Q CA -1.332 54.463 55.803 -0.015 0.000 0.755 42 Q CB 1.020 29.751 28.738 -0.012 0.000 1.470 42 Q HN 0.116 nan 8.270 nan 0.000 0.434 43 A N 0.003 122.810 122.820 -0.022 0.000 2.587 43 A HA 0.500 4.832 4.320 0.020 0.000 0.235 43 A C 0.522 178.086 177.584 -0.035 0.000 1.044 43 A CA 1.266 53.286 52.037 -0.028 0.000 0.754 43 A CB -0.738 18.247 19.000 -0.025 0.000 0.968 43 A HN 1.091 nan 8.150 nan 0.000 0.509 44 G N 0.093 108.865 108.800 -0.046 0.000 2.364 44 G HA2 0.671 4.643 3.960 0.020 0.000 0.286 44 G HA3 0.671 4.643 3.960 0.020 0.000 0.286 44 G C -0.581 174.269 174.900 -0.083 0.000 1.241 44 G CA 0.311 45.374 45.100 -0.061 0.000 0.887 44 G HN 1.773 nan 8.290 nan 0.000 0.484 45 T N -1.965 112.518 114.554 -0.120 0.000 2.909 45 T HA 0.706 5.068 4.350 0.020 0.000 0.299 45 T C -1.304 173.258 174.700 -0.231 0.000 1.073 45 T CA -0.560 61.446 62.100 -0.157 0.000 0.999 45 T CB 1.927 70.694 68.868 -0.167 0.000 1.098 45 T HN 0.603 nan 8.240 nan 0.000 0.477 46 I N 2.066 122.490 120.570 -0.242 0.000 2.410 46 I HA 0.395 4.577 4.170 0.020 0.000 0.286 46 I C 0.180 176.038 176.117 -0.431 0.000 1.009 46 I CA -0.344 60.735 61.300 -0.369 0.000 1.111 46 I CB 2.117 39.944 38.000 -0.289 0.000 1.262 46 I HN 0.715 nan 8.210 nan 0.000 0.443 47 T N 5.825 120.040 114.554 -0.564 0.000 2.749 47 T HA 0.463 4.826 4.350 0.020 0.000 0.287 47 T C -0.824 173.688 174.700 -0.313 0.000 0.970 47 T CA -0.207 61.674 62.100 -0.366 0.000 0.980 47 T CB 0.099 68.730 68.868 -0.396 0.000 0.924 47 T HN 0.135 nan 8.240 nan 0.000 0.456 48 Y N 2.860 123.211 120.300 0.084 0.000 2.331 48 Y HA 0.583 5.144 4.550 0.019 0.000 0.338 48 Y C -0.130 175.927 175.900 0.262 0.000 0.976 48 Y CA -1.287 56.919 58.100 0.177 0.000 1.137 48 Y CB 1.173 39.727 38.460 0.158 0.000 1.172 48 Y HN 0.421 nan 8.280 nan 0.000 0.478 49 L N 5.324 126.803 121.223 0.426 0.000 2.313 49 L HA 0.592 4.944 4.340 0.020 0.000 0.283 49 L C -1.476 175.576 176.870 0.304 0.000 1.013 49 L CA -0.940 54.116 54.840 0.360 0.000 0.816 49 L CB 1.162 43.367 42.059 0.244 0.000 1.236 49 L HN 0.595 nan 8.230 nan 0.000 0.419 50 L N 5.082 126.433 121.223 0.213 0.000 2.290 50 L HA 0.455 4.807 4.340 0.020 0.000 0.284 50 L C -0.581 176.252 176.870 -0.062 0.000 1.078 50 L CA 0.354 55.154 54.840 -0.067 0.000 0.815 50 L CB 0.622 42.383 42.059 -0.496 0.000 1.162 50 L HN 0.852 nan 8.230 nan 0.000 0.435 51 N N 2.842 121.495 118.700 -0.079 0.000 2.776 51 N HA 0.179 4.931 4.740 0.020 0.000 0.245 51 N C -1.408 174.017 175.510 -0.141 0.000 1.121 51 N CA -0.515 52.486 53.050 -0.082 0.000 0.852 51 N CB 0.390 38.850 38.487 -0.043 0.000 1.142 51 N HN 0.581 nan 8.380 nan 0.000 0.514 52 D N 1.767 122.072 120.400 -0.157 0.000 2.339 52 D HA 0.137 4.790 4.640 0.020 0.000 0.241 52 D C -0.170 176.043 176.300 -0.145 0.000 1.183 52 D CA 0.208 54.097 54.000 -0.186 0.000 0.859 52 D CB 0.829 41.518 40.800 -0.184 0.000 1.067 52 D HN 0.510 nan 8.370 nan 0.000 0.484 53 Q N 1.996 121.703 119.800 -0.154 0.000 2.175 53 Q HA 0.082 4.434 4.340 0.020 0.000 0.225 53 Q C 0.962 176.889 176.000 -0.122 0.000 0.837 53 Q CA -0.028 55.703 55.803 -0.120 0.000 1.032 53 Q CB 0.698 29.370 28.738 -0.110 0.000 1.137 53 Q HN 0.588 nan 8.270 nan 0.000 0.483 54 T N -2.527 111.944 114.554 -0.139 0.000 3.081 54 T HA 0.148 4.510 4.350 0.020 0.000 0.250 54 T C 1.079 175.723 174.700 -0.093 0.000 1.100 54 T CA -0.161 61.863 62.100 -0.127 0.000 1.038 54 T CB 0.035 68.810 68.868 -0.154 0.000 0.962 54 T HN 0.361 nan 8.240 nan 0.000 0.516 55 L N -0.930 120.242 121.223 -0.084 0.000 4.429 55 L HA -0.196 4.156 4.340 0.020 0.000 0.422 55 L C 0.852 177.687 176.870 -0.059 0.000 1.149 55 L CA 0.682 55.484 54.840 -0.064 0.000 0.972 55 L CB -0.919 41.108 42.059 -0.053 0.000 2.059 55 L HN 0.207 nan 8.230 nan 0.000 0.870 56 K N 0.221 120.579 120.400 -0.070 0.000 2.372 56 K HA 0.379 4.712 4.320 0.020 0.000 0.200 56 K C 1.180 177.748 176.600 -0.054 0.000 1.022 56 K CA 0.819 57.071 56.287 -0.059 0.000 1.125 56 K CB 0.515 32.976 32.500 -0.065 0.000 0.855 56 K HN 0.409 nan 8.250 nan 0.000 0.524 57 G N 1.422 110.185 108.800 -0.061 0.000 2.198 57 G HA2 -0.256 3.716 3.960 0.020 0.000 0.257 57 G HA3 -0.256 3.716 3.960 0.020 0.000 0.257 57 G C -0.189 174.674 174.900 -0.062 0.000 1.042 57 G CA 0.028 45.096 45.100 -0.053 0.000 0.791 57 G HN 0.213 nan 8.290 nan 0.000 0.502 58 L N -0.730 120.438 121.223 -0.092 0.000 2.453 58 L HA 0.427 4.780 4.340 0.020 0.000 0.272 58 L C 0.796 177.586 176.870 -0.133 0.000 1.182 58 L CA 0.483 55.257 54.840 -0.109 0.000 0.858 58 L CB 0.624 42.588 42.059 -0.158 0.000 1.120 58 L HN 0.170 nan 8.230 nan 0.000 0.474 59 K N 2.643 122.983 120.400 -0.100 0.000 2.468 59 K HA 0.453 4.785 4.320 0.020 0.000 0.252 59 K C -1.130 175.456 176.600 -0.024 0.000 0.932 59 K CA -0.799 55.432 56.287 -0.094 0.000 0.794 59 K CB 2.100 34.596 32.500 -0.006 0.000 1.241 59 K HN 0.074 nan 8.250 nan 0.000 0.428 60 F N 1.825 121.825 119.950 0.083 0.000 2.578 60 F HA -0.059 4.478 4.527 0.015 0.000 0.376 60 F C 1.594 177.454 175.800 0.099 0.000 1.085 60 F CA -0.213 57.857 58.000 0.117 0.000 1.260 60 F CB 0.461 39.546 39.000 0.141 0.000 1.095 60 F HN 0.351 nan 8.300 nan 0.000 0.573 61 V N 0.331 120.429 119.914 0.308 0.000 3.661 61 V HA 0.742 4.875 4.120 0.020 0.000 0.271 61 V C 0.730 176.921 176.094 0.162 0.000 1.315 61 V CA 0.640 63.056 62.300 0.193 0.000 1.072 61 V CB -0.056 31.847 31.823 0.135 0.000 0.830 61 V HN 0.969 nan 8.190 nan 0.000 0.443 62 G N -0.664 108.244 108.800 0.181 0.000 2.315 62 G HA2 0.461 4.433 3.960 0.020 0.000 0.294 62 G HA3 0.461 4.433 3.960 0.020 0.000 0.294 62 G C -1.866 173.075 174.900 0.068 0.000 1.300 62 G CA 0.034 45.196 45.100 0.102 0.000 0.843 62 G HN 0.446 nan 8.290 nan 0.000 0.527 63 V N 0.559 120.474 119.914 0.002 0.000 2.443 63 V HA 0.751 4.883 4.120 0.020 0.000 0.293 63 V C 0.795 176.839 176.094 -0.084 0.000 1.021 63 V CA 0.115 62.334 62.300 -0.135 0.000 0.848 63 V CB 1.299 32.951 31.823 -0.286 0.000 0.998 63 V HN 1.352 nan 8.190 nan 0.000 0.424 64 G N 3.404 112.090 108.800 -0.190 0.000 2.389 64 G HA2 0.730 4.702 3.960 0.020 0.000 0.317 64 G HA3 0.730 4.702 3.960 0.020 0.000 0.317 64 G C -1.271 173.443 174.900 -0.310 0.000 1.137 64 G CA -0.314 44.731 45.100 -0.092 0.000 0.870 64 G HN 0.437 nan 8.290 nan 0.000 0.496 65 F N 0.884 120.774 119.950 -0.099 0.000 2.556 65 F HA 0.288 4.825 4.527 0.017 0.000 0.314 65 F C 0.927 176.653 175.800 -0.122 0.000 1.106 65 F CA -0.915 57.024 58.000 -0.101 0.000 0.911 65 F CB 2.541 41.454 39.000 -0.145 0.000 1.190 65 F HN 0.241 nan 8.300 nan 0.000 0.448 66 V N 0.352 120.303 119.914 0.062 0.000 2.591 66 V HA -0.109 4.023 4.120 0.020 0.000 0.249 66 V C 1.199 177.297 176.094 0.006 0.000 1.053 66 V CA 1.794 64.101 62.300 0.012 0.000 1.068 66 V CB -0.459 31.359 31.823 -0.008 0.000 0.689 66 V HN 0.851 nan 8.190 nan 0.000 0.462 67 T N -1.875 112.704 114.554 0.041 0.000 3.378 67 T HA 0.306 4.668 4.350 0.020 0.000 0.359 67 T C -1.391 173.242 174.700 -0.112 0.000 1.815 67 T CA -1.505 60.587 62.100 -0.014 0.000 1.509 67 T CB 1.103 69.987 68.868 0.026 0.000 1.049 67 T HN 0.267 nan 8.240 nan 0.000 0.705 68 P HA 0.046 nan 4.420 nan 0.000 0.226 68 P C 0.287 177.187 177.300 -0.666 0.000 1.153 68 P CA 0.399 63.123 63.100 -0.627 0.000 0.777 68 P CB -0.132 31.050 31.700 -0.862 0.000 0.794 69 F N 0.715 120.602 119.950 -0.105 0.000 2.647 69 F HA 0.118 4.654 4.527 0.017 0.000 0.300 69 F C 1.284 177.031 175.800 -0.087 0.000 1.106 69 F CA -0.671 57.268 58.000 -0.102 0.000 1.313 69 F CB -0.795 38.167 39.000 -0.064 0.000 1.007 69 F HN -0.074 nan 8.300 nan 0.000 0.536 70 D N -0.978 119.431 120.400 0.015 0.000 2.363 70 D HA 0.070 4.722 4.640 0.020 0.000 0.220 70 D C 2.091 178.383 176.300 -0.015 0.000 0.994 70 D CA 0.929 54.936 54.000 0.012 0.000 0.890 70 D CB -0.332 40.472 40.800 0.006 0.000 0.906 70 D HN 0.292 nan 8.370 nan 0.000 0.530 71 G N 0.303 109.073 108.800 -0.048 0.000 2.189 71 G HA2 -0.339 3.633 3.960 0.020 0.000 0.267 71 G HA3 -0.339 3.633 3.960 0.020 0.000 0.267 71 G C 1.018 175.877 174.900 -0.068 0.000 0.975 71 G CA 0.488 45.555 45.100 -0.055 0.000 0.644 71 G HN 0.337 nan 8.290 nan 0.000 0.537 72 I N 0.415 120.945 120.570 -0.067 0.000 2.142 72 I HA 0.006 4.188 4.170 0.020 0.000 0.240 72 I C 1.537 177.611 176.117 -0.071 0.000 1.078 72 I CA 1.107 62.382 61.300 -0.043 0.000 1.343 72 I CB -0.765 37.237 38.000 0.003 0.000 1.046 72 I HN 0.122 nan 8.210 nan 0.000 0.405 73 I N 1.526 122.010 120.570 -0.142 0.000 2.336 73 I HA 0.109 4.291 4.170 0.020 0.000 0.292 73 I C 0.948 176.935 176.117 -0.216 0.000 0.991 73 I CA -0.048 61.145 61.300 -0.178 0.000 1.227 73 I CB 1.250 39.118 38.000 -0.221 0.000 1.366 73 I HN 0.042 nan 8.210 nan 0.000 0.466 74 D N 4.379 124.693 120.400 -0.143 0.000 2.216 74 D HA 0.253 4.905 4.640 0.020 0.000 0.208 74 D C 0.538 176.767 176.300 -0.119 0.000 0.960 74 D CA 0.848 54.778 54.000 -0.117 0.000 0.861 74 D CB 0.719 41.473 40.800 -0.076 0.000 0.985 74 D HN 0.646 nan 8.370 nan 0.000 0.493 75 A N -0.649 122.102 122.820 -0.116 0.000 2.612 75 A HA 0.621 4.953 4.320 0.020 0.000 0.293 75 A C -1.573 175.960 177.584 -0.084 0.000 1.075 75 A CA -0.552 51.429 52.037 -0.092 0.000 0.680 75 A CB 1.489 20.454 19.000 -0.059 0.000 1.279 75 A HN -0.134 nan 8.150 nan 0.000 0.411 76 V N 1.437 121.315 119.914 -0.059 0.000 2.588 76 V HA 0.748 4.880 4.120 0.020 0.000 0.304 76 V C 0.180 176.264 176.094 -0.016 0.000 1.042 76 V CA 0.069 62.346 62.300 -0.038 0.000 0.877 76 V CB 1.866 33.678 31.823 -0.019 0.000 0.996 76 V HN 1.274 nan 8.190 nan 0.000 0.425 77 T N 3.013 117.562 114.554 -0.009 0.000 2.932 77 T HA 0.873 5.235 4.350 0.020 0.000 0.289 77 T C -0.658 174.059 174.700 0.029 0.000 1.039 77 T CA -0.676 61.431 62.100 0.011 0.000 1.024 77 T CB 2.278 71.152 68.868 0.011 0.000 1.090 77 T HN 0.721 nan 8.240 nan 0.000 0.496 78 I N 0.762 121.362 120.570 0.050 0.000 3.006 78 I HA 0.625 4.807 4.170 0.020 0.000 0.306 78 I C -0.648 175.525 176.117 0.093 0.000 1.250 78 I CA -0.864 60.486 61.300 0.084 0.000 0.996 78 I CB 2.334 40.395 38.000 0.102 0.000 1.261 78 I HN 1.020 nan 8.210 nan 0.000 0.442 79 S N 2.670 118.444 115.700 0.123 0.000 2.646 79 S HA 0.263 4.746 4.470 0.020 0.000 0.276 79 S C 0.987 175.646 174.600 0.099 0.000 1.222 79 S CA 0.029 58.292 58.200 0.106 0.000 1.014 79 S CB 1.594 64.866 63.200 0.120 0.000 0.991 79 S HN 0.805 nan 8.310 nan 0.000 0.533 80 S N 0.128 115.873 115.700 0.076 0.000 2.447 80 S HA -0.142 4.340 4.470 0.020 0.000 0.233 80 S C 0.944 175.582 174.600 0.064 0.000 1.006 80 S CA 1.003 59.242 58.200 0.064 0.000 0.957 80 S CB -0.759 62.471 63.200 0.049 0.000 0.773 80 S HN 0.898 nan 8.310 nan 0.000 0.507 81 D N -0.020 120.422 120.400 0.070 0.000 2.349 81 D HA 0.255 4.907 4.640 0.020 0.000 0.214 81 D C 1.411 177.752 176.300 0.069 0.000 1.063 81 D CA 0.491 54.526 54.000 0.058 0.000 0.847 81 D CB -0.698 40.129 40.800 0.046 0.000 0.933 81 D HN 0.527 nan 8.370 nan 0.000 0.513 82 G N 0.721 109.589 108.800 0.114 0.000 2.155 82 G HA2 -0.330 3.642 3.960 0.020 0.000 0.257 82 G HA3 -0.330 3.642 3.960 0.020 0.000 0.257 82 G C 0.981 175.974 174.900 0.155 0.000 0.983 82 G CA 0.711 45.905 45.100 0.158 0.000 0.676 82 G HN 0.261 nan 8.290 nan 0.000 0.528 83 M N -0.918 118.770 119.600 0.146 0.000 2.506 83 M HA 0.400 4.893 4.480 0.020 0.000 0.260 83 M C 1.008 177.528 176.300 0.367 0.000 1.104 83 M CA 0.870 56.249 55.300 0.131 0.000 1.112 83 M CB -0.293 32.355 32.600 0.081 0.000 1.401 83 M HN 0.287 nan 8.290 nan 0.000 0.473 84 L N 0.359 121.840 121.223 0.429 0.000 2.408 84 L HA 0.573 4.925 4.340 0.020 0.000 0.268 84 L C -0.724 176.312 176.870 0.277 0.000 0.986 84 L CA -0.902 54.164 54.840 0.377 0.000 0.820 84 L CB 2.405 44.599 42.059 0.224 0.000 1.303 84 L HN -0.154 nan 8.230 nan 0.000 0.411 85 V N 0.064 120.019 119.914 0.069 0.000 2.656 85 V HA 0.648 4.780 4.120 0.020 0.000 0.307 85 V C -0.835 175.290 176.094 0.051 0.000 1.051 85 V CA -0.629 61.642 62.300 -0.048 0.000 0.893 85 V CB 1.738 33.369 31.823 -0.320 0.000 0.999 85 V HN 0.808 nan 8.190 nan 0.000 0.426 86 Q N 3.462 123.278 119.800 0.028 0.000 2.365 86 Q HA 0.730 5.083 4.340 0.020 0.000 0.269 86 Q C -1.376 174.613 176.000 -0.018 0.000 1.061 86 Q CA -0.763 55.041 55.803 0.003 0.000 0.816 86 Q CB 3.041 31.763 28.738 -0.027 0.000 1.325 86 Q HN 0.776 nan 8.270 nan 0.000 0.446 87 L N 1.671 122.873 121.223 -0.036 0.000 2.317 87 L HA 0.571 4.923 4.340 0.020 0.000 0.281 87 L C -0.498 176.324 176.870 -0.081 0.000 1.024 87 L CA -1.137 53.661 54.840 -0.069 0.000 0.810 87 L CB 1.434 43.439 42.059 -0.090 0.000 1.240 87 L HN 0.285 nan 8.230 nan 0.000 0.427 88 V N 1.693 121.561 119.914 -0.078 0.000 2.383 88 V HA 0.240 4.372 4.120 0.020 0.000 0.275 88 V C -0.420 175.628 176.094 -0.076 0.000 1.036 88 V CA -0.246 62.010 62.300 -0.073 0.000 0.889 88 V CB 1.562 33.349 31.823 -0.060 0.000 0.985 88 V HN 0.657 nan 8.190 nan 0.000 0.459 89 D N 4.419 124.778 120.400 -0.069 0.000 2.454 89 D HA 0.326 4.978 4.640 0.020 0.000 0.247 89 D C 0.565 176.836 176.300 -0.049 0.000 1.129 89 D CA -0.358 53.606 54.000 -0.060 0.000 0.877 89 D CB 1.643 42.412 40.800 -0.052 0.000 1.082 89 D HN 0.395 nan 8.370 nan 0.000 0.537 90 L N 2.203 123.399 121.223 -0.045 0.000 2.552 90 L HA 0.028 4.380 4.340 0.020 0.000 0.227 90 L C 0.792 177.644 176.870 -0.029 0.000 1.146 90 L CA 0.174 54.993 54.840 -0.036 0.000 0.858 90 L CB -0.160 41.878 42.059 -0.035 0.000 0.969 90 L HN 0.469 nan 8.230 nan 0.000 0.451 91 D N -0.099 120.283 120.400 -0.029 0.000 2.911 91 D HA -0.230 4.422 4.640 0.020 0.000 0.227 91 D C 1.189 177.478 176.300 -0.018 0.000 1.164 91 D CA 0.948 54.935 54.000 -0.022 0.000 0.782 91 D CB -0.350 40.439 40.800 -0.019 0.000 1.094 91 D HN 0.183 nan 8.370 nan 0.000 0.425 92 K N -1.139 119.249 120.400 -0.020 0.000 2.044 92 K HA 0.094 4.426 4.320 0.020 0.000 0.204 92 K C 0.637 177.228 176.600 -0.015 0.000 1.049 92 K CA 1.276 57.553 56.287 -0.017 0.000 0.945 92 K CB 0.173 32.661 32.500 -0.019 0.000 0.724 92 K HN 0.171 nan 8.250 nan 0.000 0.440 93 T N 4.078 118.622 114.554 -0.017 0.000 2.729 93 T HA 0.229 4.591 4.350 0.020 0.000 0.296 93 T C -2.385 172.309 174.700 -0.008 0.000 0.928 93 T CA -1.440 60.653 62.100 -0.013 0.000 1.045 93 T CB 1.203 70.061 68.868 -0.015 0.000 0.902 93 T HN 0.068 nan 8.240 nan 0.000 0.500 94 P HA 0.664 nan 4.420 nan 0.000 0.276 94 P C 0.323 177.624 177.300 0.003 0.000 1.252 94 P CA -0.038 63.062 63.100 -0.001 0.000 0.802 94 P CB 1.113 32.812 31.700 -0.001 0.000 1.035 95 G N -0.638 108.166 108.800 0.007 0.000 2.316 95 G HA2 0.212 4.184 3.960 0.020 0.000 0.349 95 G HA3 0.212 4.184 3.960 0.020 0.000 0.349 95 G C -1.483 173.428 174.900 0.018 0.000 1.274 95 G CA -0.601 44.505 45.100 0.011 0.000 1.018 95 G HN 0.676 nan 8.290 nan 0.000 0.486 96 T N -0.169 114.399 114.554 0.024 0.000 2.909 96 T HA 0.755 5.117 4.350 0.020 0.000 0.299 96 T C -0.738 173.994 174.700 0.053 0.000 1.073 96 T CA 0.276 62.397 62.100 0.036 0.000 0.999 96 T CB 2.035 70.918 68.868 0.025 0.000 1.098 96 T HN 0.932 nan 8.240 nan 0.000 0.477 97 T N 1.760 116.368 114.554 0.090 0.000 2.900 97 T HA 0.644 5.006 4.350 0.020 0.000 0.295 97 T C -1.375 173.413 174.700 0.146 0.000 1.044 97 T CA -0.736 61.449 62.100 0.142 0.000 0.995 97 T CB 1.363 70.368 68.868 0.228 0.000 1.072 97 T HN 0.575 nan 8.240 nan 0.000 0.473 98 K N 3.460 123.915 120.400 0.092 0.000 2.221 98 K HA 0.715 5.047 4.320 0.020 0.000 0.258 98 K C -1.112 175.414 176.600 -0.123 0.000 0.944 98 K CA -0.769 55.482 56.287 -0.060 0.000 0.823 98 K CB 0.797 33.236 32.500 -0.101 0.000 1.113 98 K HN 0.545 nan 8.250 nan 0.000 0.431 99 F N -0.187 119.469 119.950 -0.489 0.000 2.675 99 F HA 0.533 5.073 4.527 0.021 0.000 0.324 99 F C -1.439 173.948 175.800 -0.689 0.000 1.106 99 F CA -1.016 56.477 58.000 -0.845 0.000 0.970 99 F CB 1.494 39.579 39.000 -1.524 0.000 1.385 99 F HN 0.405 nan 8.300 nan 0.000 0.489 100 Q N 0.869 120.347 119.800 -0.537 0.000 2.359 100 Q HA 0.440 4.793 4.340 0.020 0.000 0.274 100 Q C -1.865 173.913 176.000 -0.370 0.000 1.074 100 Q CA -0.836 54.679 55.803 -0.480 0.000 0.810 100 Q CB 3.054 31.616 28.738 -0.293 0.000 1.342 100 Q HN 0.577 nan 8.270 nan 0.000 0.427 101 F N 0.952 120.809 119.950 -0.156 0.000 2.484 101 F HA 0.234 4.771 4.527 0.017 0.000 0.360 101 F C 0.224 176.041 175.800 0.027 0.000 1.101 101 F CA -0.361 57.629 58.000 -0.017 0.000 1.251 101 F CB 0.694 39.753 39.000 0.097 0.000 1.132 101 F HN 0.148 nan 8.300 nan 0.000 0.570 102 V N 5.256 125.329 119.914 0.264 0.000 2.459 102 V HA 0.608 4.740 4.120 0.020 0.000 0.295 102 V C -0.366 175.902 176.094 0.289 0.000 1.029 102 V CA -0.734 61.687 62.300 0.203 0.000 0.874 102 V CB 1.478 33.374 31.823 0.122 0.000 0.985 102 V HN 0.495 nan 8.190 nan 0.000 0.438 103 L N 3.432 124.795 121.223 0.232 0.000 2.424 103 L HA 0.712 5.064 4.340 0.020 0.000 0.258 103 L C 0.209 177.147 176.870 0.114 0.000 0.995 103 L CA -0.343 54.613 54.840 0.193 0.000 0.821 103 L CB 2.429 44.589 42.059 0.169 0.000 1.383 103 L HN 0.737 nan 8.230 nan 0.000 0.410 104 S N 0.510 116.258 115.700 0.080 0.000 2.672 104 S HA 0.839 5.321 4.470 0.020 0.000 0.276 104 S C -0.516 174.098 174.600 0.023 0.000 1.207 104 S CA -0.524 57.706 58.200 0.051 0.000 1.002 104 S CB 1.502 64.730 63.200 0.046 0.000 0.998 104 S HN 0.804 nan 8.310 nan 0.000 0.542 105 N N -1.831 116.878 118.700 0.014 0.000 2.610 105 N HA 0.455 5.207 4.740 0.020 0.000 0.264 105 N C 0.030 175.538 175.510 -0.004 0.000 1.348 105 N CA -0.368 52.679 53.050 -0.005 0.000 0.819 105 N CB 1.144 39.627 38.487 -0.007 0.000 1.521 105 N HN 0.562 nan 8.380 nan 0.000 0.497 106 T N -3.905 110.641 114.554 -0.013 0.000 3.060 106 T HA 0.305 4.667 4.350 0.020 0.000 0.249 106 T C 1.465 176.160 174.700 -0.009 0.000 1.079 106 T CA 0.330 62.425 62.100 -0.009 0.000 1.013 106 T CB -0.227 68.633 68.868 -0.014 0.000 0.975 106 T HN 0.612 nan 8.240 nan 0.000 0.518 107 A N 2.552 125.365 122.820 -0.011 0.000 1.929 107 A HA 0.253 4.585 4.320 0.020 0.000 0.216 107 A C 1.106 178.688 177.584 -0.003 0.000 1.176 107 A CA 1.076 53.108 52.037 -0.009 0.000 0.628 107 A CB -0.432 18.560 19.000 -0.013 0.000 0.816 107 A HN 0.787 nan 8.150 nan 0.000 0.444 108 N N -3.634 115.066 118.700 0.000 0.000 3.277 108 N HA 0.221 4.973 4.740 0.020 0.000 0.278 108 N C -0.099 175.417 175.510 0.010 0.000 1.544 108 N CA 0.239 53.292 53.050 0.005 0.000 0.869 108 N CB 0.097 38.587 38.487 0.005 0.000 1.584 108 N HN -0.033 nan 8.380 nan 0.000 0.564 109 T N -2.580 111.982 114.554 0.012 0.000 3.105 109 T HA 0.370 4.732 4.350 0.020 0.000 0.253 109 T C 0.017 174.729 174.700 0.021 0.000 1.047 109 T CA -0.071 62.039 62.100 0.016 0.000 0.944 109 T CB -0.477 68.399 68.868 0.014 0.000 1.016 109 T HN 0.241 nan 8.240 nan 0.000 0.544 110 L N 1.682 122.917 121.223 0.021 0.000 2.375 110 L HA 0.481 4.833 4.340 0.020 0.000 0.271 110 L C 0.287 177.178 176.870 0.035 0.000 1.107 110 L CA -0.663 54.193 54.840 0.026 0.000 0.806 110 L CB 0.731 42.804 42.059 0.024 0.000 1.146 110 L HN 0.207 nan 8.230 nan 0.000 0.447 111 L N 2.168 123.416 121.223 0.042 0.000 2.375 111 L HA 0.436 4.789 4.340 0.020 0.000 0.271 111 L C -0.382 176.529 176.870 0.068 0.000 1.107 111 L CA -0.743 54.131 54.840 0.058 0.000 0.806 111 L CB 1.383 43.479 42.059 0.061 0.000 1.146 111 L HN 0.251 nan 8.230 nan 0.000 0.447 112 V N 4.102 124.072 119.914 0.094 0.000 2.481 112 V HA 0.411 4.543 4.120 0.020 0.000 0.286 112 V C 0.078 176.264 176.094 0.153 0.000 1.042 112 V CA -0.474 61.902 62.300 0.127 0.000 0.928 112 V CB 1.686 33.597 31.823 0.147 0.000 0.986 112 V HN 0.473 nan 8.190 nan 0.000 0.462 113 L N 3.933 125.232 121.223 0.128 0.000 2.365 113 L HA 0.538 4.890 4.340 0.020 0.000 0.273 113 L C 0.518 177.381 176.870 -0.011 0.000 1.000 113 L CA -0.409 54.466 54.840 0.058 0.000 0.819 113 L CB 2.370 44.433 42.059 0.006 0.000 1.284 113 L HN 0.810 nan 8.230 nan 0.000 0.418 114 S N 2.412 117.960 115.700 -0.253 0.000 2.589 114 S HA 0.418 4.901 4.470 0.020 0.000 0.265 114 S C -2.491 171.918 174.600 -0.319 0.000 1.342 114 S CA -1.060 56.706 58.200 -0.723 0.000 1.005 114 S CB 0.420 62.997 63.200 -1.038 0.000 0.909 114 S HN 0.305 nan 8.310 nan 0.000 0.555 115 P HA 0.140 nan 4.420 nan 0.000 0.269 115 P C 0.077 177.279 177.300 -0.163 0.000 1.209 115 P CA -0.248 62.780 63.100 -0.120 0.000 0.776 115 P CB 0.310 31.982 31.700 -0.046 0.000 0.876 116 D N 0.000 120.323 120.400 -0.129 0.000 6.856 116 D HA 0.000 4.652 4.640 0.020 0.000 0.175 116 D CA 0.000 53.910 54.000 -0.149 0.000 0.868 116 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683