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 1bre_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 I N 1.379 121.979 120.570 0.050 0.000 2.696 2 I HA 0.170 4.339 4.170 -0.002 0.000 0.284 2 I C 0.546 176.696 176.117 0.056 0.000 1.129 2 I CA 0.069 61.400 61.300 0.051 0.000 1.410 2 I CB 0.526 38.559 38.000 0.055 0.000 1.399 2 I HN 0.262 nan 8.210 nan 0.000 0.579 3 Q N 7.430 127.263 119.800 0.054 0.000 2.363 3 Q HA 0.318 4.656 4.340 -0.002 0.000 0.265 3 Q C -1.529 174.509 176.000 0.064 0.000 1.032 3 Q CA -0.834 55.005 55.803 0.060 0.000 0.746 3 Q CB 1.535 30.306 28.738 0.055 0.000 1.237 3 Q HN 0.542 nan 8.270 nan 0.000 0.475 4 M N 3.185 122.828 119.600 0.071 0.000 2.108 4 M HA 0.272 4.751 4.480 -0.002 0.000 0.354 4 M C -0.529 175.831 176.300 0.100 0.000 1.229 4 M CA -0.173 55.170 55.300 0.071 0.000 1.081 4 M CB 1.021 33.645 32.600 0.041 0.000 1.606 4 M HN 0.382 nan 8.290 nan 0.000 0.467 5 T N 3.419 118.035 114.554 0.103 0.000 2.947 5 T HA 0.339 4.688 4.350 -0.002 0.000 0.337 5 T C 0.101 174.885 174.700 0.139 0.000 1.139 5 T CA -0.474 61.694 62.100 0.113 0.000 0.992 5 T CB 0.897 69.821 68.868 0.094 0.000 1.043 5 T HN 0.582 nan 8.240 nan 0.000 0.498 6 Q N 2.362 122.262 119.800 0.167 0.000 2.317 6 Q HA 0.600 4.939 4.340 -0.002 0.000 0.229 6 Q C -0.387 175.714 176.000 0.169 0.000 0.984 6 Q CA -0.447 55.479 55.803 0.206 0.000 0.911 6 Q CB 0.701 29.591 28.738 0.255 0.000 1.217 6 Q HN 0.755 nan 8.270 nan 0.000 0.501 7 S N 1.629 117.434 115.700 0.174 0.000 2.556 7 S HA 0.571 5.040 4.470 -0.002 0.000 0.280 7 S C -2.965 171.705 174.600 0.115 0.000 1.141 7 S CA -1.158 57.118 58.200 0.127 0.000 0.883 7 S CB 1.951 65.213 63.200 0.103 0.000 1.103 7 S HN 0.565 nan 8.310 nan 0.000 0.453 8 P HA 0.480 nan 4.420 nan 0.000 0.297 8 P C 0.214 177.563 177.300 0.081 0.000 1.307 8 P CA -0.621 62.523 63.100 0.074 0.000 0.773 8 P CB 1.070 32.803 31.700 0.055 0.000 1.265 9 S N -1.503 114.238 115.700 0.069 0.000 2.458 9 S HA 0.083 4.552 4.470 -0.002 0.000 0.223 9 S C 1.012 175.646 174.600 0.055 0.000 1.019 9 S CA 0.460 58.699 58.200 0.065 0.000 0.937 9 S CB -0.171 63.065 63.200 0.061 0.000 0.788 9 S HN 0.681 nan 8.310 nan 0.000 0.511 10 S N 0.356 116.086 115.700 0.050 0.000 2.535 10 S HA 0.651 5.119 4.470 -0.002 0.000 0.272 10 S C -2.090 172.535 174.600 0.041 0.000 1.149 10 S CA -0.967 57.261 58.200 0.046 0.000 0.888 10 S CB 0.932 64.155 63.200 0.039 0.000 1.110 10 S HN 0.275 nan 8.310 nan 0.000 0.463 11 L N 0.867 122.114 121.223 0.041 0.000 2.466 11 L HA 0.858 5.196 4.340 -0.002 0.000 0.258 11 L C -0.730 176.156 176.870 0.027 0.000 0.973 11 L CA -0.664 54.194 54.840 0.029 0.000 0.826 11 L CB 1.789 43.861 42.059 0.022 0.000 1.372 11 L HN 0.388 nan 8.230 nan 0.000 0.409 12 S N 0.962 116.672 115.700 0.016 0.000 2.433 12 S HA 0.952 5.421 4.470 -0.002 0.000 0.310 12 S C -0.144 174.457 174.600 0.003 0.000 1.097 12 S CA -0.122 58.086 58.200 0.013 0.000 1.103 12 S CB 1.367 64.573 63.200 0.011 0.000 0.992 12 S HN 1.081 nan 8.310 nan 0.000 0.469 13 A N 2.630 125.450 122.820 0.000 0.000 2.530 13 A HA 0.927 5.245 4.320 -0.002 0.000 0.288 13 A C -0.298 177.279 177.584 -0.012 0.000 1.172 13 A CA -0.721 51.308 52.037 -0.014 0.000 0.733 13 A CB 1.340 20.323 19.000 -0.028 0.000 1.320 13 A HN 0.618 nan 8.150 nan 0.000 0.419 14 S N -1.188 114.500 115.700 -0.020 0.000 2.766 14 S HA 0.613 5.081 4.470 -0.002 0.000 0.307 14 S C -0.163 174.421 174.600 -0.026 0.000 1.121 14 S CA -0.549 57.641 58.200 -0.018 0.000 0.980 14 S CB 1.448 64.638 63.200 -0.018 0.000 1.159 14 S HN 0.735 nan 8.310 nan 0.000 0.546 15 V N 1.549 121.450 119.914 -0.021 0.000 2.763 15 V HA 0.406 4.525 4.120 -0.002 0.000 0.306 15 V C 1.522 177.593 176.094 -0.038 0.000 1.059 15 V CA 1.185 63.469 62.300 -0.027 0.000 1.138 15 V CB -0.066 31.747 31.823 -0.018 0.000 0.940 15 V HN 1.293 nan 8.190 nan 0.000 0.489 16 G N 3.082 111.850 108.800 -0.053 0.000 2.205 16 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.261 16 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.261 16 G C -0.064 174.793 174.900 -0.072 0.000 0.980 16 G CA 0.183 45.247 45.100 -0.060 0.000 0.632 16 G HN 0.692 nan 8.290 nan 0.000 0.533 17 D N -0.190 120.166 120.400 -0.072 0.000 2.283 17 D HA 0.479 5.117 4.640 -0.002 0.000 0.248 17 D C 0.688 176.920 176.300 -0.114 0.000 1.072 17 D CA -0.435 53.517 54.000 -0.080 0.000 0.929 17 D CB 0.852 41.615 40.800 -0.061 0.000 1.182 17 D HN 0.337 nan 8.370 nan 0.000 0.433 18 R N 1.742 122.173 120.500 -0.116 0.000 2.235 18 R HA 0.324 4.663 4.340 -0.002 0.000 0.338 18 R C -0.459 175.751 176.300 -0.151 0.000 1.087 18 R CA -0.563 55.446 56.100 -0.151 0.000 0.948 18 R CB 0.002 30.222 30.300 -0.133 0.000 1.099 18 R HN 0.300 nan 8.270 nan 0.000 0.483 19 V N 1.111 120.908 119.914 -0.194 0.000 2.863 19 V HA 0.652 4.771 4.120 -0.002 0.000 0.307 19 V C -0.259 175.698 176.094 -0.229 0.000 1.061 19 V CA -0.406 61.789 62.300 -0.175 0.000 1.024 19 V CB 1.875 33.601 31.823 -0.162 0.000 1.049 19 V HN 0.668 nan 8.190 nan 0.000 0.471 20 T N 4.284 118.742 114.554 -0.160 0.000 3.143 20 T HA 0.585 4.933 4.350 -0.002 0.000 0.312 20 T C -0.546 174.112 174.700 -0.069 0.000 0.986 20 T CA -0.134 61.875 62.100 -0.152 0.000 1.024 20 T CB 0.856 69.661 68.868 -0.105 0.000 1.030 20 T HN 0.664 nan 8.240 nan 0.000 0.448 21 I N 1.990 122.524 120.570 -0.060 0.000 2.525 21 I HA 0.602 4.770 4.170 -0.002 0.000 0.301 21 I C 0.451 176.638 176.117 0.117 0.000 0.992 21 I CA -0.757 60.565 61.300 0.036 0.000 1.162 21 I CB 2.035 40.056 38.000 0.034 0.000 1.332 21 I HN 0.436 nan 8.210 nan 0.000 0.458 22 T N 4.190 118.867 114.554 0.204 0.000 2.863 22 T HA 0.476 4.825 4.350 -0.002 0.000 0.285 22 T C -1.450 173.475 174.700 0.374 0.000 1.009 22 T CA -0.388 61.879 62.100 0.279 0.000 0.989 22 T CB 1.220 70.193 68.868 0.175 0.000 1.004 22 T HN 0.736 nan 8.240 nan 0.000 0.455 23 c N 5.621 124.484 118.600 0.437 0.000 2.446 23 c HA 0.644 5.213 4.570 -0.002 0.000 0.329 23 c C -0.764 173.484 174.090 0.264 0.000 1.166 23 c CA -0.444 56.079 56.329 0.323 0.000 1.341 23 c CB 0.966 43.607 42.510 0.218 0.000 1.970 23 c HN 0.925 nan 8.230 nan 0.000 0.452 24 Q N 3.323 123.235 119.800 0.186 0.000 2.316 24 Q HA 0.680 5.018 4.340 -0.002 0.000 0.264 24 Q C -0.453 175.623 176.000 0.126 0.000 0.987 24 Q CA -0.166 55.735 55.803 0.163 0.000 0.852 24 Q CB 2.126 30.933 28.738 0.114 0.000 1.287 24 Q HN 0.954 nan 8.270 nan 0.000 0.448 25 A N 2.282 125.186 122.820 0.140 0.000 2.303 25 A HA 0.318 4.637 4.320 -0.002 0.000 0.317 25 A C 0.884 178.512 177.584 0.074 0.000 1.149 25 A CA -0.295 51.799 52.037 0.095 0.000 0.822 25 A CB 1.310 20.378 19.000 0.113 0.000 1.131 25 A HN 0.872 nan 8.150 nan 0.000 0.493 26 S N 0.079 115.814 115.700 0.058 0.000 2.382 26 S HA -0.070 4.399 4.470 -0.002 0.000 0.228 26 S C 0.841 175.465 174.600 0.041 0.000 1.027 26 S CA 1.639 59.867 58.200 0.048 0.000 0.991 26 S CB -0.189 63.038 63.200 0.045 0.000 0.823 26 S HN 0.771 nan 8.310 nan 0.000 0.469 27 Q N 0.190 120.016 119.800 0.043 0.000 2.496 27 Q HA 0.417 4.756 4.340 -0.002 0.000 0.286 27 Q C -0.776 175.245 176.000 0.035 0.000 1.103 27 Q CA -0.787 55.036 55.803 0.035 0.000 0.813 27 Q CB 0.781 29.538 28.738 0.033 0.000 1.444 27 Q HN 0.011 nan 8.270 nan 0.000 0.443 28 D N 0.303 120.715 120.400 0.021 0.000 2.352 28 D HA 0.103 4.742 4.640 -0.002 0.000 0.238 28 D C 0.131 176.441 176.300 0.016 0.000 1.286 28 D CA 0.586 54.592 54.000 0.010 0.000 0.923 28 D CB 0.609 41.406 40.800 -0.005 0.000 1.146 28 D HN 0.626 nan 8.370 nan 0.000 0.471 29 I N -1.813 118.752 120.570 -0.009 0.000 4.426 29 I HA -0.042 4.126 4.170 -0.002 0.000 0.407 29 I C 0.655 176.645 176.117 -0.213 0.000 0.955 29 I CA 1.222 62.495 61.300 -0.045 0.000 1.344 29 I CB -0.742 37.257 38.000 -0.002 0.000 2.791 29 I HN 0.564 nan 8.210 nan 0.000 0.837 30 S N 2.001 117.603 115.700 -0.164 0.000 4.155 30 S HA -0.316 4.152 4.470 -0.002 0.000 0.346 30 S C 0.450 174.928 174.600 -0.203 0.000 1.863 30 S CA 1.701 59.761 58.200 -0.232 0.000 4.245 30 S CB -1.561 61.418 63.200 -0.369 0.000 0.217 30 S HN 0.603 nan 8.310 nan 0.000 0.454 31 D N -0.264 119.874 120.400 -0.437 0.000 2.742 31 D HA 0.239 4.878 4.640 -0.002 0.000 0.302 31 D C -0.999 175.078 176.300 -0.372 0.000 1.588 31 D CA -0.071 53.780 54.000 -0.248 0.000 0.873 31 D CB -0.119 40.592 40.800 -0.147 0.000 1.418 31 D HN 0.522 nan 8.370 nan 0.000 0.420 32 Y N 1.597 121.688 120.300 -0.348 0.000 2.758 32 Y HA 0.347 4.896 4.550 -0.002 0.000 0.351 32 Y C 0.421 176.005 175.900 -0.527 0.000 1.214 32 Y CA 0.066 57.666 58.100 -0.832 0.000 1.983 32 Y CB -0.478 37.409 38.460 -0.955 0.000 2.062 32 Y HN 0.032 nan 8.280 nan 0.000 0.416 33 L N 1.513 122.648 121.223 -0.145 0.000 2.401 33 L HA 0.686 5.024 4.340 -0.002 0.000 0.266 33 L C -0.925 175.821 176.870 -0.207 0.000 0.991 33 L CA -0.713 53.930 54.840 -0.329 0.000 0.818 33 L CB 2.195 43.723 42.059 -0.884 0.000 1.321 33 L HN 0.160 nan 8.230 nan 0.000 0.413 34 I N 1.609 121.920 120.570 -0.431 0.000 2.892 34 I HA 0.381 4.550 4.170 -0.002 0.000 0.306 34 I C -1.568 174.172 176.117 -0.629 0.000 1.078 34 I CA -0.401 60.605 61.300 -0.491 0.000 1.032 34 I CB 2.473 40.074 38.000 -0.666 0.000 1.229 34 I HN 0.569 nan 8.210 nan 0.000 0.435 35 W N 3.651 124.718 121.300 -0.388 0.000 2.619 35 W HA 0.517 5.175 4.660 -0.003 0.000 0.327 35 W C -1.176 175.136 176.519 -0.346 0.000 1.027 35 W CA -0.476 56.692 57.345 -0.295 0.000 1.233 35 W CB 1.488 30.810 29.460 -0.230 0.000 1.370 35 W HN 0.202 nan 8.180 nan 0.000 0.453 36 Y N 1.472 121.915 120.300 0.239 0.000 2.446 36 Y HA 0.317 4.865 4.550 -0.002 0.000 0.338 36 Y C 0.130 176.059 175.900 0.048 0.000 1.055 36 Y CA -1.291 56.898 58.100 0.149 0.000 1.101 36 Y CB 1.981 40.585 38.460 0.239 0.000 1.221 36 Y HN 0.279 nan 8.280 nan 0.000 0.460 37 Q N 3.043 122.907 119.800 0.107 0.000 2.508 37 Q HA 0.209 4.547 4.340 -0.002 0.000 0.247 37 Q C -1.173 174.735 176.000 -0.153 0.000 1.047 37 Q CA -0.676 54.968 55.803 -0.265 0.000 0.783 37 Q CB 0.832 29.445 28.738 -0.209 0.000 1.172 37 Q HN 0.786 nan 8.270 nan 0.000 0.515 38 Q N 3.987 123.715 119.800 -0.120 0.000 2.323 38 Q HA 0.132 4.471 4.340 -0.002 0.000 0.257 38 Q C -0.765 175.177 176.000 -0.097 0.000 1.022 38 Q CA -0.348 55.437 55.803 -0.029 0.000 0.919 38 Q CB 0.641 29.456 28.738 0.128 0.000 1.220 38 Q HN 0.267 nan 8.270 nan 0.000 0.427 39 K N 3.659 124.020 120.400 -0.064 0.000 2.202 39 K HA 0.050 4.369 4.320 -0.002 0.000 0.264 39 K C 1.063 177.646 176.600 -0.029 0.000 1.010 39 K CA -0.365 55.893 56.287 -0.049 0.000 0.940 39 K CB 0.663 33.149 32.500 -0.023 0.000 0.983 39 K HN 0.583 nan 8.250 nan 0.000 0.475 40 L N 1.402 122.612 121.223 -0.021 0.000 2.169 40 L HA -0.278 4.061 4.340 -0.002 0.000 0.244 40 L C 1.629 178.493 176.870 -0.009 0.000 1.122 40 L CA 2.638 57.472 54.840 -0.010 0.000 0.848 40 L CB -1.292 40.765 42.059 -0.003 0.000 0.953 40 L HN 0.986 nan 8.230 nan 0.000 0.447 41 G N -1.383 107.411 108.800 -0.009 0.000 4.637 41 G HA2 0.455 4.414 3.960 -0.002 0.000 0.308 41 G HA3 0.455 4.414 3.960 -0.002 0.000 0.308 41 G C 0.061 174.951 174.900 -0.016 0.000 1.377 41 G CA -0.180 44.913 45.100 -0.012 0.000 1.176 41 G HN 0.162 nan 8.290 nan 0.000 0.601 42 K N -0.401 119.987 120.400 -0.020 0.000 2.439 42 K HA 0.756 5.075 4.320 -0.002 0.000 0.260 42 K C -0.128 176.450 176.600 -0.036 0.000 1.032 42 K CA -0.594 55.678 56.287 -0.025 0.000 0.882 42 K CB 2.086 34.575 32.500 -0.019 0.000 1.420 42 K HN 0.171 nan 8.250 nan 0.000 0.455 43 A N 1.522 124.315 122.820 -0.045 0.000 2.340 43 A HA 0.486 4.804 4.320 -0.002 0.000 0.268 43 A C -2.310 175.230 177.584 -0.074 0.000 1.100 43 A CA -1.232 50.762 52.037 -0.071 0.000 0.803 43 A CB -0.409 18.549 19.000 -0.070 0.000 1.043 43 A HN 0.420 nan 8.150 nan 0.000 0.488 44 P HA 0.092 nan 4.420 nan 0.000 0.265 44 P C -0.649 176.605 177.300 -0.076 0.000 1.193 44 P CA 0.110 63.121 63.100 -0.147 0.000 0.765 44 P CB 0.354 31.790 31.700 -0.439 0.000 0.823 45 N N 2.708 121.462 118.700 0.091 0.000 2.362 45 N HA 0.277 5.016 4.740 -0.002 0.000 0.298 45 N C -1.322 174.407 175.510 0.364 0.000 1.048 45 N CA -0.709 52.432 53.050 0.153 0.000 0.858 45 N CB 0.624 39.149 38.487 0.063 0.000 1.218 45 N HN 0.237 nan 8.380 nan 0.000 0.488 46 L N 4.285 125.691 121.223 0.305 0.000 2.369 46 L HA 0.245 4.584 4.340 -0.002 0.000 0.279 46 L C 0.812 177.695 176.870 0.022 0.000 1.108 46 L CA -0.083 54.827 54.840 0.117 0.000 0.852 46 L CB 0.305 42.386 42.059 0.036 0.000 1.169 46 L HN 0.675 nan 8.230 nan 0.000 0.452 47 L N 5.262 126.470 121.223 -0.024 0.000 2.208 47 L HA 0.208 4.546 4.340 -0.002 0.000 0.196 47 L C 0.251 177.150 176.870 0.048 0.000 1.130 47 L CA 0.274 55.093 54.840 -0.035 0.000 0.791 47 L CB 0.083 42.087 42.059 -0.091 0.000 0.969 47 L HN 0.477 nan 8.230 nan 0.000 0.468 48 I N -0.945 119.694 120.570 0.115 0.000 2.562 48 I HA 0.326 4.494 4.170 -0.002 0.000 0.301 48 I C -0.951 175.242 176.117 0.128 0.000 1.003 48 I CA -0.718 60.673 61.300 0.151 0.000 1.127 48 I CB 1.387 39.570 38.000 0.305 0.000 1.304 48 I HN 0.105 nan 8.210 nan 0.000 0.446 49 Y N 0.852 121.149 120.300 -0.006 0.000 2.576 49 Y HA 0.527 5.075 4.550 -0.002 0.000 0.346 49 Y C 0.035 175.967 175.900 0.053 0.000 1.018 49 Y CA -1.511 56.548 58.100 -0.069 0.000 1.050 49 Y CB 1.134 39.498 38.460 -0.160 0.000 1.280 49 Y HN 0.779 nan 8.280 nan 0.000 0.474 50 D N 1.553 122.179 120.400 0.376 0.000 2.723 50 D HA -0.184 4.455 4.640 -0.002 0.000 0.236 50 D C 0.818 177.148 176.300 0.050 0.000 1.138 50 D CA 2.045 56.191 54.000 0.245 0.000 0.676 50 D CB -1.014 39.927 40.800 0.235 0.000 1.069 50 D HN 1.804 nan 8.370 nan 0.000 0.430 51 A N -1.258 121.571 122.820 0.014 0.000 1.738 51 A HA -0.393 3.926 4.320 -0.002 0.000 0.336 51 A C 2.020 179.709 177.584 0.176 0.000 1.830 51 A CA 2.873 54.949 52.037 0.066 0.000 1.071 51 A CB -2.307 16.809 19.000 0.193 0.000 1.468 51 A HN 1.280 nan 8.150 nan 0.000 0.710 52 S N -0.548 115.220 115.700 0.114 0.000 2.524 52 S HA 0.326 4.794 4.470 -0.002 0.000 0.216 52 S C 0.735 175.332 174.600 -0.005 0.000 0.987 52 S CA 1.060 59.313 58.200 0.088 0.000 0.909 52 S CB -0.155 63.089 63.200 0.074 0.000 0.781 52 S HN 1.018 nan 8.310 nan 0.000 0.521 53 T N 4.783 119.260 114.554 -0.128 0.000 2.752 53 T HA 0.446 4.794 4.350 -0.002 0.000 0.295 53 T C -0.071 174.477 174.700 -0.253 0.000 0.923 53 T CA -0.409 61.534 62.100 -0.263 0.000 1.112 53 T CB 0.070 68.604 68.868 -0.556 0.000 0.884 53 T HN 0.414 nan 8.240 nan 0.000 0.525 54 L N 1.122 122.287 121.223 -0.097 0.000 2.282 54 L HA 0.774 5.113 4.340 -0.002 0.000 0.288 54 L C 0.299 177.183 176.870 0.022 0.000 1.033 54 L CA -1.313 53.520 54.840 -0.012 0.000 0.807 54 L CB 0.721 42.820 42.059 0.068 0.000 1.209 54 L HN 0.252 nan 8.230 nan 0.000 0.423 55 E N 2.104 122.359 120.200 0.093 0.000 2.521 55 E HA -0.012 4.336 4.350 -0.002 0.000 0.270 55 E C -0.417 176.235 176.600 0.086 0.000 1.082 55 E CA 0.352 56.835 56.400 0.139 0.000 0.997 55 E CB 0.532 30.314 29.700 0.138 0.000 0.990 55 E HN 0.753 nan 8.360 nan 0.000 0.458 56 T N 2.566 117.170 114.554 0.084 0.000 2.784 56 T HA 0.427 4.776 4.350 -0.002 0.000 0.291 56 T C 1.061 175.793 174.700 0.054 0.000 0.942 56 T CA 0.174 62.311 62.100 0.062 0.000 1.161 56 T CB 0.274 69.176 68.868 0.057 0.000 0.885 56 T HN 0.725 nan 8.240 nan 0.000 0.534 57 G N 2.501 111.334 108.800 0.055 0.000 2.493 57 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.206 57 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.206 57 G C 0.209 175.152 174.900 0.072 0.000 1.109 57 G CA -0.412 44.722 45.100 0.056 0.000 0.689 57 G HN 0.841 nan 8.290 nan 0.000 0.516 58 V N 4.441 124.393 119.914 0.062 0.000 2.717 58 V HA 0.183 4.302 4.120 -0.002 0.000 0.302 58 V C -1.092 175.120 176.094 0.197 0.000 1.097 58 V CA 0.450 62.792 62.300 0.070 0.000 1.262 58 V CB 0.250 32.065 31.823 -0.013 0.000 0.846 58 V HN 0.411 nan 8.190 nan 0.000 0.485 59 P HA -0.036 nan 4.420 nan 0.000 0.264 59 P C 0.994 178.469 177.300 0.292 0.000 1.173 59 P CA 0.434 63.723 63.100 0.315 0.000 0.761 59 P CB 0.415 32.339 31.700 0.372 0.000 0.794 60 S N 2.184 117.959 115.700 0.125 0.000 2.441 60 S HA -0.198 4.271 4.470 -0.002 0.000 0.242 60 S C 1.704 176.304 174.600 0.000 0.000 1.018 60 S CA 1.127 59.364 58.200 0.061 0.000 0.988 60 S CB -0.410 62.803 63.200 0.021 0.000 0.778 60 S HN 0.473 nan 8.310 nan 0.000 0.498 61 R N 0.260 120.702 120.500 -0.096 0.000 2.307 61 R HA 0.075 4.413 4.340 -0.002 0.000 0.199 61 R C -0.488 175.584 176.300 -0.381 0.000 1.000 61 R CA 0.264 56.202 56.100 -0.271 0.000 1.023 61 R CB -1.128 28.948 30.300 -0.374 0.000 0.908 61 R HN 0.322 nan 8.270 nan 0.000 0.473 62 F N 1.396 121.292 119.950 -0.089 0.000 2.410 62 F HA 0.390 4.916 4.527 -0.002 0.000 0.348 62 F C 0.329 176.077 175.800 -0.086 0.000 1.106 62 F CA 0.001 57.939 58.000 -0.103 0.000 1.163 62 F CB 1.563 40.614 39.000 0.084 0.000 1.129 62 F HN -0.099 nan 8.300 nan 0.000 0.516 63 S N 0.727 116.438 115.700 0.019 0.000 2.537 63 S HA 0.775 5.244 4.470 -0.002 0.000 0.270 63 S C -0.535 174.090 174.600 0.042 0.000 1.142 63 S CA -1.069 57.143 58.200 0.021 0.000 0.870 63 S CB 1.878 65.040 63.200 -0.063 0.000 1.112 63 S HN 0.887 nan 8.310 nan 0.000 0.466 64 G N 0.691 109.584 108.800 0.156 0.000 2.542 64 G HA2 0.642 4.601 3.960 -0.002 0.000 0.311 64 G HA3 0.642 4.601 3.960 -0.002 0.000 0.311 64 G C -1.143 173.906 174.900 0.248 0.000 1.298 64 G CA -0.625 44.658 45.100 0.306 0.000 0.973 64 G HN 0.612 nan 8.290 nan 0.000 0.487 65 S N -0.669 115.206 115.700 0.291 0.000 2.521 65 S HA 0.945 5.414 4.470 -0.002 0.000 0.295 65 S C 0.007 174.760 174.600 0.255 0.000 1.098 65 S CA -0.258 58.061 58.200 0.198 0.000 0.999 65 S CB 1.968 65.232 63.200 0.106 0.000 1.034 65 S HN 1.780 nan 8.310 nan 0.000 0.483 66 G N 0.634 109.515 108.800 0.135 0.000 2.368 66 G HA2 0.422 4.380 3.960 -0.002 0.000 0.303 66 G HA3 0.422 4.380 3.960 -0.002 0.000 0.303 66 G C -0.863 173.965 174.900 -0.121 0.000 1.590 66 G CA -0.369 44.682 45.100 -0.082 0.000 0.938 66 G HN 1.187 nan 8.290 nan 0.000 0.675 67 S N -0.227 115.287 115.700 -0.310 0.000 2.630 67 S HA 0.699 5.167 4.470 -0.002 0.000 0.173 67 S C 0.737 175.209 174.600 -0.214 0.000 1.048 67 S CA 0.589 58.685 58.200 -0.174 0.000 1.172 67 S CB 0.551 63.691 63.200 -0.101 0.000 1.638 67 S HN 2.676 nan 8.310 nan 0.000 0.429 68 G N 1.452 110.068 108.800 -0.307 0.000 1.849 68 G HA2 0.060 4.018 3.960 -0.002 0.000 0.066 68 G HA3 0.060 4.018 3.960 -0.002 0.000 0.066 68 G C 0.327 175.107 174.900 -0.200 0.000 0.986 68 G CA 0.314 45.297 45.100 -0.196 0.000 1.081 68 G HN 0.481 nan 8.290 nan 0.000 0.306 69 T N 0.780 115.197 114.554 -0.229 0.000 3.040 69 T HA 0.335 4.684 4.350 -0.002 0.000 0.266 69 T C -0.202 174.438 174.700 -0.100 0.000 1.005 69 T CA 1.023 63.070 62.100 -0.088 0.000 0.906 69 T CB -0.029 68.831 68.868 -0.014 0.000 1.082 69 T HN 0.431 nan 8.240 nan 0.000 0.531 70 E N 0.985 120.986 120.200 -0.332 0.000 2.218 70 E HA 0.333 4.682 4.350 -0.002 0.000 0.263 70 E C -1.864 174.571 176.600 -0.276 0.000 0.879 70 E CA -0.551 55.756 56.400 -0.155 0.000 0.762 70 E CB 1.068 30.719 29.700 -0.082 0.000 1.166 70 E HN 0.299 nan 8.360 nan 0.000 0.415 71 Y N 0.796 121.166 120.300 0.116 0.000 2.536 71 Y HA 0.448 4.996 4.550 -0.002 0.000 0.347 71 Y C 0.283 176.391 175.900 0.346 0.000 1.000 71 Y CA -0.794 57.429 58.100 0.206 0.000 1.051 71 Y CB 2.306 40.878 38.460 0.186 0.000 1.259 71 Y HN 0.402 nan 8.280 nan 0.000 0.468 72 T N -0.695 114.160 114.554 0.502 0.000 2.861 72 T HA 0.615 4.964 4.350 -0.002 0.000 0.287 72 T C -1.473 173.350 174.700 0.205 0.000 1.003 72 T CA -0.645 61.651 62.100 0.326 0.000 0.977 72 T CB 1.357 70.304 68.868 0.132 0.000 0.996 72 T HN 0.446 nan 8.240 nan 0.000 0.448 73 F N 2.458 122.206 119.950 -0.338 0.000 2.411 73 F HA 0.667 5.193 4.527 -0.002 0.000 0.352 73 F C -0.606 174.930 175.800 -0.440 0.000 1.123 73 F CA -0.405 57.136 58.000 -0.765 0.000 1.044 73 F CB 1.540 39.535 39.000 -1.676 0.000 1.135 73 F HN 0.736 nan 8.300 nan 0.000 0.461 74 T N 7.615 121.578 114.554 -0.984 0.000 2.841 74 T HA 0.565 4.914 4.350 -0.002 0.000 0.283 74 T C -0.393 173.671 174.700 -1.059 0.000 1.000 74 T CA -0.465 61.128 62.100 -0.844 0.000 0.977 74 T CB 1.368 69.982 68.868 -0.424 0.000 0.979 74 T HN 0.444 nan 8.240 nan 0.000 0.446 75 I N 2.395 122.444 120.570 -0.868 0.000 2.359 75 I HA 0.239 4.407 4.170 -0.002 0.000 0.284 75 I C 1.453 177.273 176.117 -0.495 0.000 1.018 75 I CA -0.404 60.437 61.300 -0.766 0.000 1.173 75 I CB 1.628 39.260 38.000 -0.612 0.000 1.326 75 I HN 0.651 nan 8.210 nan 0.000 0.462 76 S N 3.761 119.198 115.700 -0.438 0.000 2.351 76 S HA -0.086 4.382 4.470 -0.002 0.000 0.220 76 S C 0.910 175.366 174.600 -0.239 0.000 1.035 76 S CA 1.431 59.459 58.200 -0.287 0.000 1.031 76 S CB 0.168 63.228 63.200 -0.232 0.000 0.928 76 S HN 0.663 nan 8.310 nan 0.000 0.433 77 S N 1.833 117.380 115.700 -0.254 0.000 2.594 77 S HA 0.471 4.940 4.470 -0.002 0.000 0.322 77 S C -0.949 173.540 174.600 -0.185 0.000 1.085 77 S CA -0.653 57.438 58.200 -0.182 0.000 1.116 77 S CB 1.465 64.580 63.200 -0.141 0.000 0.979 77 S HN 0.409 nan 8.310 nan 0.000 0.465 78 L N 4.387 125.522 121.223 -0.146 0.000 2.500 78 L HA 0.239 4.577 4.340 -0.002 0.000 0.272 78 L C 0.031 176.870 176.870 -0.052 0.000 1.149 78 L CA 0.940 55.719 54.840 -0.102 0.000 0.897 78 L CB -0.092 41.924 42.059 -0.072 0.000 1.178 78 L HN 0.630 nan 8.230 nan 0.000 0.473 79 Q N 5.990 125.775 119.800 -0.026 0.000 2.297 79 Q HA 0.373 4.711 4.340 -0.002 0.000 0.268 79 Q C -1.750 174.273 176.000 0.038 0.000 1.045 79 Q CA -1.764 54.042 55.803 0.005 0.000 0.861 79 Q CB 1.349 30.092 28.738 0.007 0.000 1.344 79 Q HN 0.415 nan 8.270 nan 0.000 0.452 80 P HA -0.254 nan 4.420 nan 0.000 0.217 80 P C 0.053 177.387 177.300 0.057 0.000 1.151 80 P CA 1.626 64.749 63.100 0.040 0.000 0.849 80 P CB 0.253 31.970 31.700 0.029 0.000 0.787 81 E N -1.757 118.485 120.200 0.070 0.000 2.489 81 E HA -0.023 4.326 4.350 -0.002 0.000 0.193 81 E C 0.876 177.554 176.600 0.131 0.000 1.057 81 E CA 0.362 56.814 56.400 0.086 0.000 0.866 81 E CB -0.719 29.031 29.700 0.083 0.000 0.916 81 E HN 0.207 nan 8.360 nan 0.000 0.500 82 D N 0.805 121.301 120.400 0.159 0.000 2.349 82 D HA 0.053 4.692 4.640 -0.002 0.000 0.224 82 D C 0.110 176.568 176.300 0.264 0.000 1.029 82 D CA 0.207 54.367 54.000 0.266 0.000 0.879 82 D CB 0.108 41.055 40.800 0.245 0.000 0.906 82 D HN 0.288 nan 8.370 nan 0.000 0.528 83 I N 1.287 121.951 120.570 0.156 0.000 2.494 83 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 83 I C 0.702 176.858 176.117 0.065 0.000 1.106 83 I CA -0.057 61.316 61.300 0.121 0.000 1.369 83 I CB 0.418 38.464 38.000 0.077 0.000 1.410 83 I HN -0.074 nan 8.210 nan 0.000 0.523 84 A N 5.108 127.946 122.820 0.031 0.000 4.812 84 A HA 0.712 5.030 4.320 -0.002 0.000 0.246 84 A C -0.647 176.839 177.584 -0.163 0.000 0.986 84 A CA -0.388 51.576 52.037 -0.122 0.000 0.616 84 A CB 1.661 20.489 19.000 -0.287 0.000 1.826 84 A HN 0.397 nan 8.150 nan 0.000 0.887 85 T N -0.583 113.757 114.554 -0.357 0.000 2.916 85 T HA 0.672 5.020 4.350 -0.002 0.000 0.298 85 T C -1.953 172.376 174.700 -0.619 0.000 1.031 85 T CA -0.152 61.755 62.100 -0.321 0.000 0.993 85 T CB 0.562 69.265 68.868 -0.274 0.000 1.045 85 T HN 0.427 nan 8.240 nan 0.000 0.454 86 Y N 2.341 122.463 120.300 -0.296 0.000 2.496 86 Y HA 0.744 5.292 4.550 -0.002 0.000 0.331 86 Y C -0.624 175.071 175.900 -0.343 0.000 1.140 86 Y CA -0.696 57.249 58.100 -0.258 0.000 1.166 86 Y CB 1.312 39.595 38.460 -0.294 0.000 1.249 86 Y HN 0.565 nan 8.280 nan 0.000 0.479 87 Y N -0.253 120.301 120.300 0.424 0.000 2.562 87 Y HA 0.535 5.083 4.550 -0.002 0.000 0.345 87 Y C -0.750 175.380 175.900 0.383 0.000 1.045 87 Y CA -1.931 56.450 58.100 0.468 0.000 1.028 87 Y CB 1.828 40.646 38.460 0.597 0.000 1.297 87 Y HN 0.748 nan 8.280 nan 0.000 0.463 88 c N 1.353 120.150 118.600 0.329 0.000 2.340 88 c HA 0.763 5.332 4.570 -0.002 0.000 0.323 88 c C -0.777 173.100 174.090 -0.356 0.000 1.260 88 c CA -0.751 55.386 56.329 -0.320 0.000 1.464 88 c CB 0.724 42.755 42.510 -0.797 0.000 2.156 88 c HN 0.850 nan 8.230 nan 0.000 0.476 89 Q N 2.566 122.041 119.800 -0.541 0.000 2.340 89 Q HA 0.502 4.840 4.340 -0.002 0.000 0.268 89 Q C -0.941 174.841 176.000 -0.363 0.000 1.031 89 Q CA -0.114 55.340 55.803 -0.581 0.000 0.804 89 Q CB 1.931 30.152 28.738 -0.862 0.000 1.286 89 Q HN 0.927 nan 8.270 nan 0.000 0.448 90 Q N 2.407 122.067 119.800 -0.233 0.000 2.360 90 Q HA 0.206 4.545 4.340 -0.002 0.000 0.254 90 Q C -1.254 174.649 176.000 -0.162 0.000 0.975 90 Q CA -0.364 55.351 55.803 -0.147 0.000 0.912 90 Q CB 0.371 29.052 28.738 -0.095 0.000 1.212 90 Q HN 0.618 nan 8.270 nan 0.000 0.452 91 Y N 0.767 120.766 120.300 -0.501 0.000 2.897 91 Y HA 0.404 4.953 4.550 -0.002 0.000 0.372 91 Y C -0.073 175.528 175.900 -0.498 0.000 1.034 91 Y CA -1.363 56.117 58.100 -1.033 0.000 1.627 91 Y CB -0.202 37.687 38.460 -0.952 0.000 1.474 91 Y HN 0.716 nan 8.280 nan 0.000 0.517 92 D N 0.518 120.766 120.400 -0.254 0.000 2.355 92 D HA -0.003 4.635 4.640 -0.002 0.000 0.233 92 D C -0.556 175.748 176.300 0.007 0.000 0.997 92 D CA 1.101 55.022 54.000 -0.132 0.000 0.920 92 D CB 0.256 41.126 40.800 0.117 0.000 1.063 92 D HN 0.392 nan 8.370 nan 0.000 0.465 93 D N -0.486 120.003 120.400 0.148 0.000 2.340 93 D HA 0.338 4.977 4.640 -0.002 0.000 0.240 93 D C -0.680 175.766 176.300 0.242 0.000 1.001 93 D CA -0.627 53.471 54.000 0.163 0.000 0.888 93 D CB 1.556 42.409 40.800 0.088 0.000 1.310 93 D HN -0.069 nan 8.370 nan 0.000 0.474 94 L N 2.856 124.094 121.223 0.026 0.000 2.399 94 L HA 0.454 4.793 4.340 -0.002 0.000 0.266 94 L C -1.829 174.993 176.870 -0.080 0.000 1.114 94 L CA -1.485 53.219 54.840 -0.228 0.000 0.804 94 L CB 0.555 42.404 42.059 -0.351 0.000 1.146 94 L HN 0.315 nan 8.230 nan 0.000 0.451 95 P HA 0.074 nan 4.420 nan 0.000 0.276 95 P C -1.029 176.282 177.300 0.018 0.000 1.244 95 P CA -0.388 62.634 63.100 -0.131 0.000 0.801 95 P CB 0.426 32.097 31.700 -0.049 0.000 1.006 96 Y N 0.173 120.499 120.300 0.043 0.000 2.570 96 Y HA 0.113 4.661 4.550 -0.002 0.000 0.336 96 Y C 1.363 177.307 175.900 0.073 0.000 1.284 96 Y CA -0.319 57.807 58.100 0.042 0.000 1.761 96 Y CB -1.503 36.979 38.460 0.036 0.000 1.724 96 Y HN 0.197 nan 8.280 nan 0.000 0.455 97 T N 2.935 117.623 114.554 0.223 0.000 2.939 97 T HA 0.053 4.402 4.350 -0.002 0.000 0.319 97 T C -0.146 174.646 174.700 0.154 0.000 1.082 97 T CA 0.629 62.843 62.100 0.191 0.000 1.133 97 T CB 0.134 69.077 68.868 0.126 0.000 1.019 97 T HN 0.197 nan 8.240 nan 0.000 0.548 98 F N 0.291 120.265 119.950 0.040 0.000 2.556 98 F HA 0.598 5.124 4.527 -0.002 0.000 0.327 98 F C 1.011 176.858 175.800 0.079 0.000 1.059 98 F CA -0.674 57.351 58.000 0.042 0.000 0.953 98 F CB 1.392 40.370 39.000 -0.036 0.000 1.227 98 F HN 0.653 nan 8.300 nan 0.000 0.478 99 G N 0.636 109.629 108.800 0.322 0.000 2.580 99 G HA2 0.185 4.143 3.960 -0.002 0.000 0.278 99 G HA3 0.185 4.143 3.960 -0.002 0.000 0.278 99 G C 0.375 175.505 174.900 0.384 0.000 1.212 99 G CA -0.292 44.974 45.100 0.276 0.000 0.939 99 G HN 0.693 nan 8.290 nan 0.000 0.513 100 Q N -0.179 119.796 119.800 0.292 0.000 1.891 100 Q HA 0.211 4.550 4.340 -0.002 0.000 0.214 100 Q C 0.837 177.067 176.000 0.385 0.000 0.995 100 Q CA 1.679 57.649 55.803 0.279 0.000 0.866 100 Q CB -0.361 28.488 28.738 0.185 0.000 0.931 100 Q HN 1.020 nan 8.270 nan 0.000 0.422 101 G N -1.360 107.581 108.800 0.236 0.000 2.368 101 G HA2 0.210 4.168 3.960 -0.002 0.000 0.301 101 G HA3 0.210 4.168 3.960 -0.002 0.000 0.301 101 G C -1.415 173.494 174.900 0.015 0.000 1.640 101 G CA -0.327 44.776 45.100 0.005 0.000 0.941 101 G HN 0.171 nan 8.290 nan 0.000 0.695 102 T N 1.301 115.842 114.554 -0.021 0.000 3.009 102 T HA 0.368 4.716 4.350 -0.002 0.000 0.346 102 T C 0.088 174.839 174.700 0.086 0.000 1.092 102 T CA -0.616 61.525 62.100 0.069 0.000 1.080 102 T CB 1.259 70.201 68.868 0.123 0.000 1.037 102 T HN 0.630 nan 8.240 nan 0.000 0.487 103 K N 3.035 123.460 120.400 0.042 0.000 2.383 103 K HA 0.346 4.665 4.320 -0.002 0.000 0.286 103 K C -0.587 176.071 176.600 0.097 0.000 1.051 103 K CA -0.261 56.052 56.287 0.044 0.000 0.974 103 K CB 0.356 32.869 32.500 0.021 0.000 0.968 103 K HN 0.303 nan 8.250 nan 0.000 0.475 104 V N 5.754 125.759 119.914 0.152 0.000 2.311 104 V HA 0.160 4.279 4.120 -0.002 0.000 0.275 104 V C -0.728 175.433 176.094 0.112 0.000 1.022 104 V CA -0.773 61.623 62.300 0.160 0.000 0.830 104 V CB 0.957 32.944 31.823 0.272 0.000 1.012 104 V HN 0.813 nan 8.190 nan 0.000 0.452 105 E N 4.607 124.850 120.200 0.071 0.000 2.214 105 E HA 0.729 5.077 4.350 -0.002 0.000 0.274 105 E C -0.757 175.868 176.600 0.041 0.000 0.977 105 E CA -0.779 55.652 56.400 0.051 0.000 0.827 105 E CB 2.075 31.797 29.700 0.037 0.000 1.130 105 E HN 0.403 nan 8.360 nan 0.000 0.394 106 I N 1.268 121.859 120.570 0.035 0.000 2.934 106 I HA 0.390 4.559 4.170 -0.002 0.000 0.315 106 I C -0.134 175.992 176.117 0.015 0.000 0.997 106 I CA -0.127 61.187 61.300 0.023 0.000 1.184 106 I CB 0.861 38.875 38.000 0.023 0.000 1.400 106 I HN 0.732 nan 8.210 nan 0.000 0.549 107 K N 0.000 120.405 120.400 0.008 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 107 K CA 0.000 56.290 56.287 0.005 0.000 0.838 107 K CB 0.000 32.502 32.500 0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543