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 1r7l_1_A DATA FIRST_RESID -6 DATA SEQUENCE LYFQSNAMKP RDINKLIASK IFGYEIKDDN IIKDGRYRLG IPLYSQNIES DATA SEQUENCE AWQVVEKLEY DVKVTKTDLK PKYQVHVFVP GGVKMVFAET APMAICKGAL DATA SEQUENCE ASV 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.473 176.870 -0.661 0.000 1.165 -6 L CA 0.000 54.662 54.840 -0.297 0.000 0.813 -6 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 -5 Y N 1.486 121.833 120.300 0.078 0.000 2.644 -5 Y HA 0.759 5.310 4.550 0.001 0.000 0.338 -5 Y C -0.634 175.361 175.900 0.159 0.000 1.119 -5 Y CA -0.873 57.267 58.100 0.067 0.000 1.060 -5 Y CB 2.309 40.761 38.460 -0.013 0.000 1.294 -5 Y HN 0.403 nan 8.280 nan 0.000 0.472 -4 F N -0.789 119.264 119.950 0.173 0.000 2.628 -4 F HA 0.567 5.095 4.527 0.001 0.000 0.309 -4 F C -1.571 174.279 175.800 0.084 0.000 1.108 -4 F CA -1.284 56.774 58.000 0.096 0.000 0.971 -4 F CB 1.494 40.526 39.000 0.054 0.000 1.279 -4 F HN 0.256 nan 8.300 nan 0.000 0.441 -3 Q N 2.777 122.654 119.800 0.128 0.000 2.293 -3 Q HA 0.273 4.614 4.340 0.001 0.000 0.263 -3 Q C -0.487 175.581 176.000 0.114 0.000 1.002 -3 Q CA 0.042 55.854 55.803 0.016 0.000 0.910 -3 Q CB 1.512 30.282 28.738 0.053 0.000 1.185 -3 Q HN 0.734 nan 8.270 nan 0.000 0.401 -2 S N 2.099 117.773 115.700 -0.044 0.000 2.451 -2 S HA 0.166 4.636 4.470 0.001 0.000 0.301 -2 S C 1.105 175.753 174.600 0.079 0.000 1.116 -2 S CA -0.628 57.645 58.200 0.122 0.000 1.093 -2 S CB 0.647 63.879 63.200 0.053 0.000 1.017 -2 S HN 0.644 nan 8.310 nan 0.000 0.482 -1 N N 3.529 122.296 118.700 0.112 0.000 2.309 -1 N HA -0.006 4.735 4.740 0.001 0.000 0.182 -1 N C -0.077 175.472 175.510 0.065 0.000 1.018 -1 N CA 0.954 54.049 53.050 0.076 0.000 0.876 -1 N CB 0.064 38.597 38.487 0.076 0.000 0.972 -1 N HN 0.681 nan 8.380 nan 0.000 0.434 0 A N 0.644 123.510 122.820 0.077 0.000 2.500 0 A HA 0.518 4.839 4.320 0.001 0.000 0.288 0 A C -0.897 176.732 177.584 0.075 0.000 1.045 0 A CA -0.642 51.434 52.037 0.065 0.000 0.830 0 A CB 0.710 19.747 19.000 0.062 0.000 1.337 0 A HN 0.148 nan 8.150 nan 0.000 0.400 1 M N 1.907 121.540 119.600 0.056 0.000 2.537 1 M HA 0.429 4.909 4.480 0.001 0.000 0.324 1 M C 0.066 176.400 176.300 0.056 0.000 1.187 1 M CA -0.555 54.781 55.300 0.059 0.000 0.993 1 M CB 1.897 34.513 32.600 0.026 0.000 1.666 1 M HN 0.606 nan 8.290 nan 0.000 0.461 2 K N 2.305 122.742 120.400 0.062 0.000 2.382 2 K HA 0.107 4.428 4.320 0.001 0.000 0.275 2 K C -1.616 175.016 176.600 0.052 0.000 1.009 2 K CA -1.257 55.063 56.287 0.055 0.000 0.970 2 K CB 0.363 32.896 32.500 0.055 0.000 0.934 2 K HN 0.351 nan 8.250 nan 0.000 0.479 3 P HA -0.285 nan 4.420 nan 0.000 0.216 3 P C 0.921 178.258 177.300 0.062 0.000 1.154 3 P CA 1.697 64.831 63.100 0.056 0.000 0.865 3 P CB -0.008 31.721 31.700 0.048 0.000 0.789 4 R N 0.117 120.648 120.500 0.051 0.000 2.103 4 R HA -0.159 4.182 4.340 0.001 0.000 0.242 4 R C 1.641 177.979 176.300 0.063 0.000 1.142 4 R CA 1.868 57.998 56.100 0.051 0.000 0.960 4 R CB -1.523 28.800 30.300 0.039 0.000 0.858 4 R HN 0.150 nan 8.270 nan 0.000 0.439 5 D N 1.007 121.443 120.400 0.060 0.000 2.149 5 D HA -0.019 4.622 4.640 0.001 0.000 0.201 5 D C 2.153 178.491 176.300 0.062 0.000 0.972 5 D CA 1.046 55.081 54.000 0.059 0.000 0.835 5 D CB -0.096 40.735 40.800 0.051 0.000 0.966 5 D HN 0.319 nan 8.370 nan 0.000 0.476 6 I N 1.474 122.082 120.570 0.064 0.000 2.315 6 I HA -0.222 3.949 4.170 0.001 0.000 0.248 6 I C 1.867 178.053 176.117 0.114 0.000 1.117 6 I CA 0.658 61.997 61.300 0.065 0.000 1.404 6 I CB -0.211 37.824 38.000 0.059 0.000 1.071 6 I HN -0.093 nan 8.210 nan 0.000 0.419 7 N N 1.263 120.058 118.700 0.160 0.000 2.223 7 N HA -0.159 4.582 4.740 0.001 0.000 0.185 7 N C 1.692 177.368 175.510 0.277 0.000 1.016 7 N CA 1.184 54.409 53.050 0.291 0.000 0.863 7 N CB -0.222 38.389 38.487 0.207 0.000 0.983 7 N HN 0.432 nan 8.380 nan 0.000 0.429 8 K N 0.682 121.183 120.400 0.167 0.000 2.031 8 K HA 0.047 4.368 4.320 0.001 0.000 0.205 8 K C 2.159 178.839 176.600 0.133 0.000 1.049 8 K CA 0.581 56.958 56.287 0.150 0.000 0.939 8 K CB -0.215 32.347 32.500 0.103 0.000 0.717 8 K HN 0.115 nan 8.250 nan 0.000 0.438 9 L N 1.101 122.378 121.223 0.090 0.000 2.042 9 L HA -0.213 4.127 4.340 0.001 0.000 0.210 9 L C 2.395 179.283 176.870 0.029 0.000 1.076 9 L CA 0.796 55.664 54.840 0.047 0.000 0.749 9 L CB -0.427 41.640 42.059 0.012 0.000 0.893 9 L HN 0.176 nan 8.230 nan 0.000 0.432 10 I N 0.149 120.738 120.570 0.031 0.000 2.179 10 I HA -0.259 3.911 4.170 0.001 0.000 0.242 10 I C 2.867 179.001 176.117 0.028 0.000 1.088 10 I CA 1.604 62.862 61.300 -0.069 0.000 1.357 10 I CB -1.392 36.483 38.000 -0.208 0.000 1.051 10 I HN 0.199 nan 8.210 nan 0.000 0.409 11 A N 1.114 124.060 122.820 0.210 0.000 1.892 11 A HA -0.252 4.069 4.320 0.001 0.000 0.218 11 A C 2.562 180.337 177.584 0.319 0.000 1.188 11 A CA 2.958 55.254 52.037 0.433 0.000 0.631 11 A CB -0.836 18.442 19.000 0.464 0.000 0.822 11 A HN 0.576 nan 8.150 nan 0.000 0.447 12 S N -0.657 115.154 115.700 0.186 0.000 2.371 12 S HA -0.013 4.458 4.470 0.001 0.000 0.221 12 S C 1.848 176.457 174.600 0.015 0.000 1.036 12 S CA 1.036 59.304 58.200 0.114 0.000 0.965 12 S CB -0.306 62.955 63.200 0.102 0.000 0.845 12 S HN 0.575 nan 8.310 nan 0.000 0.475 13 K N 0.409 120.797 120.400 -0.020 0.000 2.155 13 K HA 0.176 4.497 4.320 0.001 0.000 0.203 13 K C 1.662 178.166 176.600 -0.160 0.000 1.052 13 K CA 0.873 57.111 56.287 -0.082 0.000 0.948 13 K CB -0.113 32.337 32.500 -0.083 0.000 0.728 13 K HN 0.353 nan 8.250 nan 0.000 0.448 14 I N -0.689 119.746 120.570 -0.225 0.000 2.927 14 I HA -0.024 4.147 4.170 0.001 0.000 0.268 14 I C 1.324 177.063 176.117 -0.630 0.000 1.153 14 I CA 1.110 62.133 61.300 -0.463 0.000 1.459 14 I CB -0.389 37.226 38.000 -0.642 0.000 1.149 14 I HN -0.015 nan 8.210 nan 0.000 0.443 15 F N 0.989 120.767 119.950 -0.286 0.000 2.695 15 F HA 0.382 4.909 4.527 0.001 0.000 0.303 15 F C 1.780 177.259 175.800 -0.535 0.000 1.091 15 F CA 0.330 58.061 58.000 -0.448 0.000 1.300 15 F CB -0.182 38.471 39.000 -0.579 0.000 1.071 15 F HN 0.207 nan 8.300 nan 0.000 0.578 16 G N 0.015 108.712 108.800 -0.171 0.000 2.233 16 G HA2 -0.351 3.610 3.960 0.001 0.000 0.270 16 G HA3 -0.351 3.610 3.960 0.001 0.000 0.270 16 G C -0.055 174.825 174.900 -0.034 0.000 1.011 16 G CA -0.047 44.988 45.100 -0.108 0.000 0.762 16 G HN 0.277 nan 8.290 nan 0.000 0.511 17 Y N 0.119 120.487 120.300 0.112 0.000 2.326 17 Y HA 0.449 5.000 4.550 0.001 0.000 0.333 17 Y C 1.006 176.949 175.900 0.072 0.000 1.240 17 Y CA -1.040 57.116 58.100 0.093 0.000 1.365 17 Y CB 0.679 39.201 38.460 0.104 0.000 1.289 17 Y HN 0.250 nan 8.280 nan 0.000 0.548 18 E N 2.959 123.309 120.200 0.250 0.000 2.259 18 E HA 0.279 4.630 4.350 0.001 0.000 0.281 18 E C -1.096 175.579 176.600 0.124 0.000 1.027 18 E CA -0.428 56.060 56.400 0.146 0.000 0.838 18 E CB 0.518 30.282 29.700 0.107 0.000 1.066 18 E HN 0.382 nan 8.360 nan 0.000 0.401 19 I N 4.011 124.643 120.570 0.103 0.000 2.460 19 I HA 0.352 4.523 4.170 0.001 0.000 0.298 19 I C -0.079 176.071 176.117 0.055 0.000 0.989 19 I CA -0.485 60.863 61.300 0.080 0.000 1.173 19 I CB 1.424 39.478 38.000 0.091 0.000 1.338 19 I HN 0.509 nan 8.210 nan 0.000 0.456 20 K N 4.480 124.902 120.400 0.037 0.000 2.615 20 K HA 0.279 4.600 4.320 0.001 0.000 0.249 20 K C -1.093 175.517 176.600 0.017 0.000 0.977 20 K CA -0.299 56.003 56.287 0.025 0.000 0.833 20 K CB 0.824 33.334 32.500 0.016 0.000 1.208 20 K HN 0.583 nan 8.250 nan 0.000 0.443 21 D N 3.609 124.020 120.400 0.017 0.000 2.772 21 D HA -0.181 4.460 4.640 0.001 0.000 0.233 21 D C -0.879 175.429 176.300 0.014 0.000 1.143 21 D CA 1.815 55.822 54.000 0.013 0.000 0.700 21 D CB -0.619 40.184 40.800 0.005 0.000 1.076 21 D HN 0.867 nan 8.370 nan 0.000 0.430 22 D N -2.256 118.157 120.400 0.023 0.000 3.017 22 D HA -0.167 4.474 4.640 0.001 0.000 0.220 22 D C -0.270 176.038 176.300 0.014 0.000 1.141 22 D CA 0.803 54.818 54.000 0.025 0.000 0.848 22 D CB -1.207 39.605 40.800 0.022 0.000 1.102 22 D HN 0.472 nan 8.370 nan 0.000 0.427 23 N N -0.059 118.647 118.700 0.010 0.000 2.312 23 N HA 0.565 5.306 4.740 0.001 0.000 0.296 23 N C 0.101 175.605 175.510 -0.009 0.000 1.193 23 N CA -0.528 52.516 53.050 -0.009 0.000 0.773 23 N CB 1.450 39.928 38.487 -0.014 0.000 1.435 23 N HN -0.002 nan 8.380 nan 0.000 0.484 24 I N 1.587 122.127 120.570 -0.049 0.000 2.365 24 I HA 0.346 4.517 4.170 0.001 0.000 0.291 24 I C 0.221 176.308 176.117 -0.050 0.000 1.004 24 I CA -0.620 60.635 61.300 -0.075 0.000 1.311 24 I CB 0.699 38.537 38.000 -0.269 0.000 1.401 24 I HN 0.370 nan 8.210 nan 0.000 0.491 25 I N 3.468 124.039 120.570 0.000 0.000 2.410 25 I HA 0.502 4.672 4.170 0.001 0.000 0.286 25 I C -0.845 175.311 176.117 0.065 0.000 1.009 25 I CA -0.830 60.484 61.300 0.024 0.000 1.111 25 I CB 1.145 39.155 38.000 0.016 0.000 1.262 25 I HN 0.444 nan 8.210 nan 0.000 0.443 26 K N 5.113 125.574 120.400 0.102 0.000 2.143 26 K HA 0.249 4.570 4.320 0.001 0.000 0.272 26 K C -0.190 176.541 176.600 0.217 0.000 1.001 26 K CA -0.557 55.823 56.287 0.155 0.000 0.915 26 K CB 0.771 33.356 32.500 0.142 0.000 1.047 26 K HN 0.686 nan 8.250 nan 0.000 0.458 27 D N 1.449 121.954 120.400 0.174 0.000 2.882 27 D HA -0.206 4.435 4.640 0.001 0.000 0.229 27 D C 0.718 177.069 176.300 0.084 0.000 1.167 27 D CA 1.336 55.434 54.000 0.162 0.000 0.759 27 D CB -1.012 39.956 40.800 0.279 0.000 1.088 27 D HN 1.112 nan 8.370 nan 0.000 0.425 28 G N -0.192 108.637 108.800 0.049 0.000 2.180 28 G HA2 -0.393 3.568 3.960 0.001 0.000 0.263 28 G HA3 -0.393 3.568 3.960 0.001 0.000 0.263 28 G C 1.053 175.898 174.900 -0.092 0.000 0.989 28 G CA 0.934 46.029 45.100 -0.009 0.000 0.692 28 G HN 0.436 nan 8.290 nan 0.000 0.526 29 R N -2.070 118.315 120.500 -0.191 0.000 2.688 29 R HA 0.135 4.476 4.340 0.001 0.000 0.236 29 R C -0.356 175.641 176.300 -0.505 0.000 0.981 29 R CA 0.130 55.992 56.100 -0.397 0.000 1.139 29 R CB 0.542 30.494 30.300 -0.580 0.000 1.677 29 R HN 0.382 nan 8.270 nan 0.000 0.554 30 Y N 1.454 121.749 120.300 -0.008 0.000 2.335 30 Y HA 0.466 5.017 4.550 0.001 0.000 0.339 30 Y C 0.407 176.289 175.900 -0.031 0.000 0.987 30 Y CA -0.696 57.393 58.100 -0.018 0.000 1.140 30 Y CB 0.943 39.392 38.460 -0.018 0.000 1.173 30 Y HN -0.408 nan 8.280 nan 0.000 0.486 31 R N 2.864 123.411 120.500 0.078 0.000 2.536 31 R HA 0.777 5.118 4.340 0.001 0.000 0.279 31 R C -1.128 175.174 176.300 0.004 0.000 1.001 31 R CA -0.487 55.625 56.100 0.021 0.000 1.027 31 R CB 0.992 31.291 30.300 -0.002 0.000 1.096 31 R HN 0.649 nan 8.270 nan 0.000 0.502 32 L N -0.016 121.182 121.223 -0.042 0.000 2.469 32 L HA 0.580 4.921 4.340 0.001 0.000 0.256 32 L C 0.326 177.144 176.870 -0.088 0.000 1.006 32 L CA -1.217 53.576 54.840 -0.078 0.000 0.832 32 L CB 2.413 44.389 42.059 -0.139 0.000 1.421 32 L HN 0.766 nan 8.230 nan 0.000 0.410 33 G N 0.780 109.526 108.800 -0.090 0.000 2.562 33 G HA2 0.593 4.554 3.960 0.001 0.000 0.275 33 G HA3 0.593 4.554 3.960 0.001 0.000 0.275 33 G C -0.533 174.295 174.900 -0.119 0.000 1.196 33 G CA -0.514 44.535 45.100 -0.085 0.000 0.908 33 G HN 0.403 nan 8.290 nan 0.000 0.524 34 I N 1.353 121.862 120.570 -0.101 0.000 2.336 34 I HA 0.220 4.390 4.170 0.001 0.000 0.292 34 I C -1.924 174.060 176.117 -0.222 0.000 0.991 34 I CA -1.709 59.521 61.300 -0.117 0.000 1.227 34 I CB 1.917 39.907 38.000 -0.016 0.000 1.366 34 I HN 0.234 nan 8.210 nan 0.000 0.466 35 P HA 0.036 nan 4.420 nan 0.000 0.268 35 P C -0.471 176.470 177.300 -0.598 0.000 1.208 35 P CA -0.362 62.362 63.100 -0.625 0.000 0.777 35 P CB 0.452 31.521 31.700 -1.052 0.000 0.875 36 L N 2.965 123.976 121.223 -0.353 0.000 2.583 36 L HA 0.144 4.485 4.340 0.001 0.000 0.239 36 L C 0.838 177.656 176.870 -0.087 0.000 1.347 36 L CA 0.310 55.053 54.840 -0.162 0.000 1.246 36 L CB -1.654 40.357 42.059 -0.081 0.000 1.496 36 L HN 0.351 nan 8.230 nan 0.000 0.413 37 Y N -0.312 120.013 120.300 0.041 0.000 2.139 37 Y HA -0.320 4.230 4.550 0.001 0.000 0.282 37 Y C 2.547 178.477 175.900 0.050 0.000 1.179 37 Y CA 1.664 59.802 58.100 0.063 0.000 1.161 37 Y CB -0.781 37.739 38.460 0.101 0.000 0.970 37 Y HN 0.592 nan 8.280 nan 0.000 0.511 38 S N -1.189 114.633 115.700 0.204 0.000 2.603 38 S HA -0.024 4.446 4.470 0.001 0.000 0.220 38 S C 1.249 175.890 174.600 0.069 0.000 0.967 38 S CA 0.671 58.941 58.200 0.117 0.000 0.920 38 S CB -0.068 63.191 63.200 0.099 0.000 0.773 38 S HN 0.493 nan 8.310 nan 0.000 0.529 39 Q N 0.818 120.653 119.800 0.058 0.000 2.422 39 Q HA 0.329 4.670 4.340 0.001 0.000 0.255 39 Q C -0.351 175.667 176.000 0.030 0.000 0.864 39 Q CA 0.231 56.054 55.803 0.034 0.000 0.968 39 Q CB 0.311 29.062 28.738 0.021 0.000 1.130 39 Q HN 0.606 nan 8.270 nan 0.000 0.556 40 N N 0.405 119.126 118.700 0.035 0.000 2.430 40 N HA 0.227 4.968 4.740 0.001 0.000 0.292 40 N C 0.015 175.573 175.510 0.080 0.000 1.051 40 N CA -0.236 52.837 53.050 0.039 0.000 0.917 40 N CB 1.752 40.250 38.487 0.018 0.000 1.164 40 N HN -0.022 nan 8.380 nan 0.000 0.484 41 I N 1.633 122.251 120.570 0.080 0.000 2.546 41 I HA -0.129 4.042 4.170 0.001 0.000 0.255 41 I C 1.866 178.106 176.117 0.205 0.000 1.163 41 I CA 1.506 62.891 61.300 0.141 0.000 1.457 41 I CB -0.110 37.940 38.000 0.082 0.000 1.092 41 I HN 0.648 nan 8.210 nan 0.000 0.434 42 E N -0.430 119.848 120.200 0.130 0.000 2.072 42 E HA -0.162 4.189 4.350 0.001 0.000 0.191 42 E C 2.245 178.960 176.600 0.192 0.000 0.985 42 E CA 1.415 57.899 56.400 0.140 0.000 0.801 42 E CB 0.020 29.759 29.700 0.065 0.000 0.750 42 E HN 0.461 nan 8.360 nan 0.000 0.452 43 S N 0.217 116.003 115.700 0.143 0.000 2.355 43 S HA -0.115 4.355 4.470 0.001 0.000 0.222 43 S C 2.037 176.839 174.600 0.337 0.000 1.031 43 S CA 0.852 59.149 58.200 0.162 0.000 0.993 43 S CB -0.159 63.041 63.200 -0.001 0.000 0.859 43 S HN 0.410 nan 8.310 nan 0.000 0.453 44 A N 0.801 123.791 122.820 0.284 0.000 1.972 44 A HA -0.126 4.195 4.320 0.001 0.000 0.219 44 A C 1.825 179.527 177.584 0.197 0.000 1.169 44 A CA 0.953 53.139 52.037 0.249 0.000 0.635 44 A CB -0.823 18.286 19.000 0.182 0.000 0.810 44 A HN 0.742 nan 8.150 nan 0.000 0.446 45 W N 0.477 121.846 121.300 0.115 0.000 2.465 45 W HA -0.122 4.539 4.660 0.002 0.000 0.268 45 W C 2.009 178.607 176.519 0.133 0.000 1.242 45 W CA 1.492 58.895 57.345 0.097 0.000 1.248 45 W CB -0.111 29.391 29.460 0.069 0.000 1.118 45 W HN 0.553 nan 8.180 nan 0.000 0.587 46 Q N -0.522 119.447 119.800 0.281 0.000 2.167 46 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 46 Q C 2.092 178.261 176.000 0.282 0.000 0.970 46 Q CA 1.574 57.563 55.803 0.309 0.000 0.855 46 Q CB -0.292 28.672 28.738 0.377 0.000 0.911 46 Q HN 0.073 nan 8.270 nan 0.000 0.438 47 V N -0.161 119.865 119.914 0.187 0.000 2.307 47 V HA -0.233 3.888 4.120 0.001 0.000 0.245 47 V C 2.202 178.156 176.094 -0.234 0.000 1.045 47 V CA 1.380 63.644 62.300 -0.060 0.000 1.024 47 V CB -0.483 31.290 31.823 -0.082 0.000 0.651 47 V HN 0.184 nan 8.190 nan 0.000 0.449 48 V N 0.205 119.900 119.914 -0.364 0.000 2.282 48 V HA -0.330 3.791 4.120 0.001 0.000 0.249 48 V C 2.421 178.304 176.094 -0.351 0.000 1.057 48 V CA 2.440 64.423 62.300 -0.529 0.000 1.032 48 V CB -0.709 30.382 31.823 -1.220 0.000 0.645 48 V HN 0.647 nan 8.190 nan 0.000 0.447 49 E N -0.330 119.711 120.200 -0.264 0.000 2.152 49 E HA -0.223 4.127 4.350 0.001 0.000 0.192 49 E C 2.185 178.722 176.600 -0.106 0.000 0.983 49 E CA 0.990 57.326 56.400 -0.106 0.000 0.818 49 E CB -0.124 29.590 29.700 0.023 0.000 0.758 49 E HN 0.404 nan 8.360 nan 0.000 0.467 50 K N 1.246 121.563 120.400 -0.137 0.000 2.097 50 K HA -0.054 4.267 4.320 0.001 0.000 0.205 50 K C 0.526 176.945 176.600 -0.300 0.000 1.050 50 K CA 0.537 56.688 56.287 -0.227 0.000 0.938 50 K CB -0.331 31.892 32.500 -0.463 0.000 0.718 50 K HN -0.030 nan 8.250 nan 0.000 0.442 51 L N 1.699 122.736 121.223 -0.309 0.000 2.514 51 L HA -0.041 4.300 4.340 0.001 0.000 0.280 51 L C 1.249 177.934 176.870 -0.310 0.000 1.223 51 L CA -0.012 54.636 54.840 -0.321 0.000 0.864 51 L CB 0.517 42.439 42.059 -0.228 0.000 1.118 51 L HN 0.227 nan 8.230 nan 0.000 0.494 52 E N 1.305 121.215 120.200 -0.483 0.000 2.299 52 E HA -0.031 4.320 4.350 0.001 0.000 0.193 52 E C -0.562 175.853 176.600 -0.309 0.000 0.998 52 E CA 0.528 56.673 56.400 -0.426 0.000 0.851 52 E CB 0.201 29.584 29.700 -0.527 0.000 0.795 52 E HN 0.359 nan 8.360 nan 0.000 0.492 53 Y N 0.856 121.129 120.300 -0.045 0.000 2.326 53 Y HA 0.250 4.801 4.550 0.001 0.000 0.324 53 Y C 0.613 176.529 175.900 0.026 0.000 1.291 53 Y CA -1.409 56.693 58.100 0.003 0.000 1.348 53 Y CB 0.227 38.699 38.460 0.020 0.000 1.294 53 Y HN -0.185 nan 8.280 nan 0.000 0.525 54 D N 0.398 120.960 120.400 0.270 0.000 2.372 54 D HA 0.369 5.010 4.640 0.001 0.000 0.243 54 D C -0.800 175.690 176.300 0.317 0.000 1.121 54 D CA 0.179 54.293 54.000 0.190 0.000 0.898 54 D CB 1.122 41.956 40.800 0.058 0.000 1.202 54 D HN 0.178 nan 8.370 nan 0.000 0.428 55 V N 2.030 122.072 119.914 0.214 0.000 2.709 55 V HA 0.355 4.476 4.120 0.001 0.000 0.308 55 V C -0.029 176.195 176.094 0.217 0.000 1.062 55 V CA -0.887 61.527 62.300 0.190 0.000 0.901 55 V CB 2.305 34.131 31.823 0.006 0.000 1.003 55 V HN 0.302 nan 8.190 nan 0.000 0.425 56 K N 2.562 123.127 120.400 0.275 0.000 2.323 56 K HA 0.774 5.095 4.320 0.001 0.000 0.259 56 K C -1.532 175.195 176.600 0.211 0.000 0.947 56 K CA -0.593 55.865 56.287 0.284 0.000 0.819 56 K CB 2.340 35.093 32.500 0.421 0.000 1.109 56 K HN 0.478 nan 8.250 nan 0.000 0.429 57 V N 2.679 122.726 119.914 0.223 0.000 2.409 57 V HA 0.357 4.478 4.120 0.001 0.000 0.291 57 V C -0.440 175.817 176.094 0.270 0.000 1.020 57 V CA -0.670 61.771 62.300 0.236 0.000 0.848 57 V CB 1.822 33.816 31.823 0.285 0.000 0.990 57 V HN 0.759 nan 8.190 nan 0.000 0.430 58 T N 4.946 119.661 114.554 0.268 0.000 2.824 58 T HA 0.415 4.766 4.350 0.001 0.000 0.282 58 T C -0.494 174.299 174.700 0.155 0.000 0.993 58 T CA -0.648 61.579 62.100 0.212 0.000 0.967 58 T CB 1.586 70.564 68.868 0.182 0.000 0.960 58 T HN 0.604 nan 8.240 nan 0.000 0.441 59 K N 2.875 123.293 120.400 0.030 0.000 2.206 59 K HA 0.616 4.937 4.320 0.001 0.000 0.264 59 K C -0.197 176.281 176.600 -0.203 0.000 0.967 59 K CA -0.403 55.693 56.287 -0.320 0.000 0.844 59 K CB 1.038 33.397 32.500 -0.235 0.000 1.099 59 K HN 0.864 nan 8.250 nan 0.000 0.441 60 T N -0.827 113.570 114.554 -0.261 0.000 2.693 60 T HA 0.356 4.707 4.350 0.001 0.000 0.278 60 T C -0.073 174.539 174.700 -0.147 0.000 0.994 60 T CA -0.690 61.330 62.100 -0.134 0.000 1.033 60 T CB 1.223 70.049 68.868 -0.070 0.000 1.342 60 T HN 0.453 nan 8.240 nan 0.000 0.538 61 D N 0.219 120.567 120.400 -0.088 0.000 2.462 61 D HA 0.342 4.983 4.640 0.001 0.000 0.221 61 D C 0.515 176.777 176.300 -0.064 0.000 1.173 61 D CA -0.053 53.904 54.000 -0.071 0.000 0.831 61 D CB 0.390 41.163 40.800 -0.046 0.000 1.001 61 D HN 0.403 nan 8.370 nan 0.000 0.499 62 L N -0.044 121.134 121.223 -0.075 0.000 2.657 62 L HA 0.437 4.778 4.340 0.001 0.000 0.240 62 L C 0.249 177.063 176.870 -0.093 0.000 1.151 62 L CA -0.707 54.086 54.840 -0.077 0.000 0.831 62 L CB 0.509 42.519 42.059 -0.082 0.000 1.539 62 L HN -0.400 nan 8.230 nan 0.000 0.511 63 K N 1.123 121.454 120.400 -0.115 0.000 2.463 63 K HA 0.418 4.739 4.320 0.001 0.000 0.255 63 K C -2.324 174.146 176.600 -0.217 0.000 0.942 63 K CA -1.430 54.785 56.287 -0.121 0.000 0.814 63 K CB 1.192 33.643 32.500 -0.083 0.000 1.122 63 K HN 0.257 nan 8.250 nan 0.000 0.425 64 P HA 0.155 nan 4.420 nan 0.000 0.274 64 P C 0.144 177.408 177.300 -0.060 0.000 1.231 64 P CA -0.434 62.611 63.100 -0.093 0.000 0.790 64 P CB 1.229 32.918 31.700 -0.017 0.000 0.951 65 K N 0.718 121.112 120.400 -0.010 0.000 2.032 65 K HA -0.125 4.196 4.320 0.001 0.000 0.209 65 K C 0.100 176.585 176.600 -0.191 0.000 1.048 65 K CA 1.263 57.487 56.287 -0.105 0.000 0.927 65 K CB -0.164 32.274 32.500 -0.103 0.000 0.712 65 K HN 0.435 nan 8.250 nan 0.000 0.441 66 Y N 0.234 120.593 120.300 0.098 0.000 2.457 66 Y HA 0.304 4.858 4.550 0.006 0.000 0.333 66 Y C -0.193 175.821 175.900 0.190 0.000 1.119 66 Y CA -0.580 57.594 58.100 0.124 0.000 1.143 66 Y CB 1.810 40.330 38.460 0.099 0.000 1.230 66 Y HN 0.009 nan 8.280 nan 0.000 0.469 67 Q N 1.616 121.594 119.800 0.298 0.000 2.331 67 Q HA 0.730 5.071 4.340 0.001 0.000 0.272 67 Q C -2.168 173.804 176.000 -0.047 0.000 1.062 67 Q CA -0.723 55.145 55.803 0.107 0.000 0.806 67 Q CB 2.337 31.140 28.738 0.108 0.000 1.312 67 Q HN 0.593 nan 8.270 nan 0.000 0.431 68 V N 3.525 123.286 119.914 -0.255 0.000 2.735 68 V HA 0.492 4.612 4.120 0.001 0.000 0.310 68 V C -1.036 174.781 176.094 -0.461 0.000 1.061 68 V CA -0.697 61.470 62.300 -0.221 0.000 0.913 68 V CB 2.095 33.851 31.823 -0.112 0.000 1.005 68 V HN 0.784 nan 8.190 nan 0.000 0.428 69 H N 2.806 121.789 119.070 -0.146 0.000 2.529 69 H HA 0.650 5.206 4.556 0.000 0.000 0.348 69 H C -1.195 173.915 175.328 -0.363 0.000 1.079 69 H CA -0.443 55.395 56.048 -0.350 0.000 1.198 69 H CB 2.346 31.850 29.762 -0.431 0.000 1.521 69 H HN 0.364 nan 8.280 nan 0.000 0.514 70 V N 4.598 124.300 119.914 -0.353 0.000 2.443 70 V HA 0.165 4.286 4.120 0.001 0.000 0.293 70 V C -0.534 175.327 176.094 -0.389 0.000 1.021 70 V CA -0.721 61.459 62.300 -0.201 0.000 0.848 70 V CB 0.975 32.740 31.823 -0.096 0.000 0.998 70 V HN 0.518 nan 8.190 nan 0.000 0.424 71 F N 4.966 124.874 119.950 -0.070 0.000 2.515 71 F HA 0.367 4.894 4.527 -0.000 0.000 0.353 71 F C 0.683 176.263 175.800 -0.367 0.000 1.213 71 F CA -0.595 57.317 58.000 -0.147 0.000 1.194 71 F CB 0.590 39.549 39.000 -0.068 0.000 1.488 71 F HN 0.419 nan 8.300 nan 0.000 0.619 72 V N 1.560 121.183 119.914 -0.485 0.000 2.881 72 V HA 0.444 4.564 4.120 0.001 0.000 0.303 72 V C -2.051 173.810 176.094 -0.388 0.000 1.070 72 V CA -2.380 59.390 62.300 -0.884 0.000 1.074 72 V CB 0.522 31.939 31.823 -0.678 0.000 1.012 72 V HN 0.370 nan 8.190 nan 0.000 0.482 73 P HA 0.120 nan 4.420 nan 0.000 0.261 73 P C 0.589 177.835 177.300 -0.089 0.000 1.183 73 P CA 1.615 64.657 63.100 -0.097 0.000 0.761 73 P CB 0.305 31.990 31.700 -0.025 0.000 0.785 74 G N 1.999 110.769 108.800 -0.051 0.000 2.387 74 G HA2 0.217 4.178 3.960 0.001 0.000 0.270 74 G HA3 0.217 4.178 3.960 0.001 0.000 0.270 74 G C 0.294 175.157 174.900 -0.061 0.000 0.957 74 G CA 0.206 45.280 45.100 -0.043 0.000 1.352 74 G HN 1.101 nan 8.290 nan 0.000 0.457 75 G N -2.034 106.735 108.800 -0.052 0.000 2.484 75 G HA2 0.459 4.420 3.960 0.001 0.000 0.685 75 G HA3 0.459 4.420 3.960 0.001 0.000 0.685 75 G C -0.567 174.265 174.900 -0.112 0.000 1.294 75 G CA 0.085 45.142 45.100 -0.072 0.000 0.879 75 G HN 2.106 nan 8.290 nan 0.000 0.646 76 V N 1.323 121.148 119.914 -0.147 0.000 2.656 76 V HA 0.835 4.955 4.120 0.001 0.000 0.307 76 V C -0.522 175.416 176.094 -0.259 0.000 1.051 76 V CA -1.138 60.992 62.300 -0.282 0.000 0.893 76 V CB 1.811 33.378 31.823 -0.426 0.000 0.999 76 V HN 0.832 nan 8.190 nan 0.000 0.426 77 K N 6.275 126.496 120.400 -0.299 0.000 2.143 77 K HA 0.555 4.876 4.320 0.001 0.000 0.272 77 K C -0.582 175.862 176.600 -0.259 0.000 1.001 77 K CA -0.421 55.724 56.287 -0.237 0.000 0.915 77 K CB 1.519 33.890 32.500 -0.214 0.000 1.047 77 K HN 0.705 nan 8.250 nan 0.000 0.458 78 M N 2.926 122.371 119.600 -0.259 0.000 2.386 78 M HA 0.329 4.810 4.480 0.001 0.000 0.293 78 M C -1.429 174.610 176.300 -0.435 0.000 1.120 78 M CA -0.941 54.121 55.300 -0.397 0.000 0.909 78 M CB 1.770 34.163 32.600 -0.344 0.000 1.661 78 M HN 0.421 nan 8.290 nan 0.000 0.452 79 V N 0.965 120.560 119.914 -0.531 0.000 3.181 79 V HA 0.804 4.925 4.120 0.001 0.000 0.308 79 V C -1.785 174.005 176.094 -0.507 0.000 1.214 79 V CA -0.780 61.270 62.300 -0.418 0.000 1.053 79 V CB 2.580 34.285 31.823 -0.197 0.000 1.069 79 V HN 0.772 nan 8.190 nan 0.000 0.441 80 F N 0.305 120.227 119.950 -0.047 0.000 2.588 80 F HA 1.026 5.554 4.527 0.001 0.000 0.314 80 F C 0.382 176.195 175.800 0.021 0.000 1.069 80 F CA 0.079 58.074 58.000 -0.010 0.000 0.931 80 F CB 2.208 41.205 39.000 -0.006 0.000 1.260 80 F HN 1.151 nan 8.300 nan 0.000 0.465 81 A N 0.906 123.897 122.820 0.286 0.000 2.586 81 A HA 0.595 4.915 4.320 0.001 0.000 0.291 81 A C -0.128 177.590 177.584 0.224 0.000 1.062 81 A CA -0.581 51.571 52.037 0.191 0.000 0.666 81 A CB 1.294 20.371 19.000 0.128 0.000 1.281 81 A HN 0.567 nan 8.150 nan 0.000 0.421 82 E N 0.219 120.523 120.200 0.174 0.000 2.371 82 E HA 0.060 4.411 4.350 0.001 0.000 0.194 82 E C 0.724 177.504 176.600 0.300 0.000 1.012 82 E CA 1.579 58.098 56.400 0.199 0.000 0.860 82 E CB 0.234 30.005 29.700 0.118 0.000 0.811 82 E HN 0.836 nan 8.360 nan 0.000 0.502 83 T N -3.833 110.829 114.554 0.180 0.000 2.907 83 T HA 0.650 5.001 4.350 0.001 0.000 0.292 83 T C 1.014 175.498 174.700 -0.361 0.000 1.043 83 T CA -0.254 61.838 62.100 -0.014 0.000 1.003 83 T CB 2.139 70.999 68.868 -0.014 0.000 1.084 83 T HN -0.130 nan 8.240 nan 0.000 0.483 84 A N 1.801 124.034 122.820 -0.979 0.000 1.902 84 A HA 0.166 4.487 4.320 0.001 0.000 0.217 84 A C -0.458 176.979 177.584 -0.244 0.000 1.181 84 A CA 1.204 52.740 52.037 -0.836 0.000 0.623 84 A CB -1.887 16.637 19.000 -0.792 0.000 0.818 84 A HN 0.721 nan 8.150 nan 0.000 0.443 85 P HA -0.143 nan 4.420 nan 0.000 0.217 85 P C 1.656 178.956 177.300 -0.000 0.000 1.150 85 P CA 1.402 64.496 63.100 -0.009 0.000 0.832 85 P CB -0.089 31.625 31.700 0.024 0.000 0.787 86 M N -0.376 119.217 119.600 -0.012 0.000 2.200 86 M HA 0.053 4.534 4.480 0.001 0.000 0.265 86 M C 1.879 178.182 176.300 0.005 0.000 1.066 86 M CA 1.487 56.795 55.300 0.014 0.000 1.127 86 M CB -1.298 31.320 32.600 0.031 0.000 1.379 86 M HN -0.173 nan 8.290 nan 0.000 0.420 87 A N -0.020 122.797 122.820 -0.004 0.000 1.930 87 A HA -0.075 4.245 4.320 0.001 0.000 0.217 87 A C 2.193 179.753 177.584 -0.040 0.000 1.175 87 A CA 1.642 53.680 52.037 0.001 0.000 0.627 87 A CB -0.994 18.038 19.000 0.053 0.000 0.815 87 A HN 0.568 nan 8.150 nan 0.000 0.443 88 I N -0.762 119.779 120.570 -0.048 0.000 2.179 88 I HA -0.319 3.852 4.170 0.001 0.000 0.242 88 I C 2.508 178.580 176.117 -0.074 0.000 1.088 88 I CA 1.200 62.454 61.300 -0.076 0.000 1.357 88 I CB -0.405 37.545 38.000 -0.082 0.000 1.051 88 I HN 0.378 nan 8.210 nan 0.000 0.409 89 C N 0.853 120.130 119.300 -0.037 0.000 2.429 89 C HA -0.134 4.327 4.460 0.001 0.000 0.277 89 C C 2.740 177.700 174.990 -0.050 0.000 1.262 89 C CA 0.721 59.718 59.018 -0.035 0.000 1.733 89 C CB -0.922 26.830 27.740 0.020 0.000 2.010 89 C HN 0.414 nan 8.230 nan 0.000 0.483 90 K N 0.514 120.890 120.400 -0.040 0.000 2.097 90 K HA -0.093 4.228 4.320 0.001 0.000 0.206 90 K C 2.230 178.781 176.600 -0.081 0.000 1.049 90 K CA 1.692 57.949 56.287 -0.050 0.000 0.933 90 K CB -0.581 31.898 32.500 -0.034 0.000 0.717 90 K HN 0.609 nan 8.250 nan 0.000 0.442 91 G N 1.418 110.159 108.800 -0.098 0.000 2.402 91 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 91 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 91 G C 1.685 176.523 174.900 -0.104 0.000 1.162 91 G CA 0.948 45.975 45.100 -0.122 0.000 0.777 91 G HN 0.346 nan 8.290 nan 0.000 0.539 92 A N 0.728 123.486 122.820 -0.103 0.000 1.877 92 A HA 0.057 4.378 4.320 0.001 0.000 0.216 92 A C 2.426 179.951 177.584 -0.100 0.000 1.186 92 A CA 1.348 53.319 52.037 -0.110 0.000 0.620 92 A CB -0.475 18.430 19.000 -0.157 0.000 0.822 92 A HN 0.348 nan 8.150 nan 0.000 0.443 93 L N -0.906 120.259 121.223 -0.096 0.000 2.141 93 L HA -0.163 4.177 4.340 0.001 0.000 0.209 93 L C 2.991 179.811 176.870 -0.082 0.000 1.094 93 L CA 0.874 55.662 54.840 -0.087 0.000 0.763 93 L CB -0.488 41.527 42.059 -0.074 0.000 0.908 93 L HN 0.454 nan 8.230 nan 0.000 0.437 94 A N -0.028 122.741 122.820 -0.086 0.000 2.014 94 A HA -0.155 4.165 4.320 0.001 0.000 0.218 94 A C 2.432 179.963 177.584 -0.089 0.000 1.163 94 A CA 1.574 53.556 52.037 -0.091 0.000 0.652 94 A CB -0.456 18.478 19.000 -0.110 0.000 0.808 94 A HN 0.494 nan 8.150 nan 0.000 0.449 95 S N -0.678 114.979 115.700 -0.072 0.000 2.561 95 S HA 0.206 4.676 4.470 0.001 0.000 0.225 95 S C 0.736 175.341 174.600 0.009 0.000 0.977 95 S CA 0.389 58.565 58.200 -0.040 0.000 0.926 95 S CB -1.239 61.993 63.200 0.052 0.000 0.769 95 S HN 0.937 nan 8.310 nan 0.000 0.533 96 V N 0.000 119.896 119.914 -0.030 0.000 2.409 96 V HA 0.000 4.121 4.120 0.001 0.000 0.244 96 V CA 0.000 62.278 62.300 -0.038 0.000 1.235 96 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 96 V HN 0.000 nan 8.190 nan 0.000 0.556