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_E 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 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.827 40.800 0.046 0.000 0.688 2 I N 2.211 122.814 120.570 0.054 0.000 2.337 2 I HA 0.147 4.312 4.170 -0.008 0.000 0.285 2 I C -0.271 175.876 176.117 0.050 0.000 1.041 2 I CA -0.825 60.503 61.300 0.047 0.000 1.199 2 I CB 0.948 38.973 38.000 0.042 0.000 1.370 2 I HN 0.066 nan 8.210 nan 0.000 0.470 3 Q N 5.593 125.422 119.800 0.049 0.000 2.263 3 Q HA 0.156 4.491 4.340 -0.008 0.000 0.289 3 Q C -0.485 175.551 176.000 0.060 0.000 1.061 3 Q CA 0.462 56.298 55.803 0.055 0.000 0.927 3 Q CB 0.594 29.362 28.738 0.050 0.000 1.154 3 Q HN 0.471 nan 8.270 nan 0.000 0.378 4 M N 1.633 121.275 119.600 0.069 0.000 2.364 4 M HA 0.311 4.786 4.480 -0.008 0.000 0.334 4 M C -0.778 175.578 176.300 0.093 0.000 1.107 4 M CA 0.009 55.352 55.300 0.072 0.000 0.988 4 M CB 1.977 34.611 32.600 0.057 0.000 1.673 4 M HN 0.390 nan 8.290 nan 0.000 0.441 5 T N 3.807 118.422 114.554 0.102 0.000 2.833 5 T HA 0.451 4.796 4.350 -0.008 0.000 0.297 5 T C -0.897 173.889 174.700 0.144 0.000 1.015 5 T CA -0.603 61.565 62.100 0.113 0.000 0.963 5 T CB 0.843 69.770 68.868 0.099 0.000 0.955 5 T HN 0.638 nan 8.240 nan 0.000 0.449 6 Q N 1.926 121.821 119.800 0.158 0.000 2.306 6 Q HA 0.753 5.088 4.340 -0.008 0.000 0.265 6 Q C -1.170 174.932 176.000 0.169 0.000 1.022 6 Q CA -0.583 55.342 55.803 0.203 0.000 0.853 6 Q CB 1.344 30.226 28.738 0.240 0.000 1.327 6 Q HN 0.617 nan 8.270 nan 0.000 0.449 7 S N 2.823 118.630 115.700 0.177 0.000 2.533 7 S HA 0.570 5.036 4.470 -0.008 0.000 0.271 7 S C -2.696 171.974 174.600 0.116 0.000 1.143 7 S CA -0.809 57.467 58.200 0.127 0.000 0.891 7 S CB 2.073 65.335 63.200 0.102 0.000 1.105 7 S HN 0.593 nan 8.310 nan 0.000 0.468 8 P HA 0.495 nan 4.420 nan 0.000 0.332 8 P C 0.261 177.605 177.300 0.073 0.000 1.298 8 P CA -0.460 62.684 63.100 0.073 0.000 0.755 8 P CB 0.744 32.475 31.700 0.052 0.000 1.465 9 S N -1.382 114.353 115.700 0.059 0.000 2.348 9 S HA 0.037 4.503 4.470 -0.008 0.000 0.219 9 S C 1.227 175.854 174.600 0.044 0.000 1.033 9 S CA 0.863 59.094 58.200 0.052 0.000 0.974 9 S CB -0.378 62.849 63.200 0.046 0.000 0.868 9 S HN 0.499 nan 8.310 nan 0.000 0.459 10 S N -0.275 115.450 115.700 0.042 0.000 2.599 10 S HA 0.781 5.247 4.470 -0.008 0.000 0.294 10 S C -1.563 173.059 174.600 0.036 0.000 1.094 10 S CA -0.737 57.487 58.200 0.039 0.000 0.931 10 S CB 1.483 64.702 63.200 0.033 0.000 1.093 10 S HN 0.333 nan 8.310 nan 0.000 0.488 11 L N 2.470 123.715 121.223 0.036 0.000 2.562 11 L HA 0.645 4.981 4.340 -0.008 0.000 0.266 11 L C -1.611 175.271 176.870 0.021 0.000 0.949 11 L CA -0.047 54.807 54.840 0.023 0.000 0.879 11 L CB 1.841 43.912 42.059 0.020 0.000 1.278 11 L HN 0.626 nan 8.230 nan 0.000 0.404 12 S N 3.928 119.635 115.700 0.012 0.000 2.605 12 S HA 0.975 5.440 4.470 -0.008 0.000 0.308 12 S C -0.408 174.191 174.600 -0.002 0.000 1.113 12 S CA -0.212 57.994 58.200 0.010 0.000 1.049 12 S CB 1.727 64.934 63.200 0.012 0.000 1.001 12 S HN 0.912 nan 8.310 nan 0.000 0.480 13 A N 2.147 124.963 122.820 -0.007 0.000 2.568 13 A HA 0.888 5.204 4.320 -0.008 0.000 0.291 13 A C -0.548 177.025 177.584 -0.018 0.000 1.159 13 A CA -0.956 51.071 52.037 -0.018 0.000 0.679 13 A CB 0.698 19.678 19.000 -0.033 0.000 1.285 13 A HN 0.709 nan 8.150 nan 0.000 0.428 14 S N 0.249 115.935 115.700 -0.024 0.000 2.584 14 S HA 0.406 4.871 4.470 -0.008 0.000 0.273 14 S C 0.474 175.055 174.600 -0.031 0.000 1.311 14 S CA -0.122 58.064 58.200 -0.023 0.000 1.034 14 S CB 1.035 64.222 63.200 -0.022 0.000 0.939 14 S HN 1.593 nan 8.310 nan 0.000 0.513 15 V N 0.667 120.566 119.914 -0.023 0.000 2.248 15 V HA 0.461 4.576 4.120 -0.008 0.000 0.230 15 V C 1.207 177.278 176.094 -0.039 0.000 1.383 15 V CA 0.599 62.883 62.300 -0.027 0.000 1.442 15 V CB -1.862 29.953 31.823 -0.013 0.000 1.472 15 V HN 1.232 nan 8.190 nan 0.000 0.490 16 G N 1.216 109.983 108.800 -0.056 0.000 3.990 16 G HA2 -0.041 3.915 3.960 -0.008 0.000 0.213 16 G HA3 -0.041 3.915 3.960 -0.008 0.000 0.213 16 G C -0.005 174.847 174.900 -0.080 0.000 0.849 16 G CA -0.120 44.942 45.100 -0.064 0.000 0.857 16 G HN 0.539 nan 8.290 nan 0.000 0.484 17 D N 0.557 120.910 120.400 -0.079 0.000 2.403 17 D HA 0.551 5.187 4.640 -0.008 0.000 0.278 17 D C 0.666 176.893 176.300 -0.122 0.000 1.230 17 D CA -0.066 53.882 54.000 -0.088 0.000 1.062 17 D CB 0.427 41.185 40.800 -0.069 0.000 1.119 17 D HN 0.106 nan 8.370 nan 0.000 0.557 18 R N -0.511 119.918 120.500 -0.119 0.000 2.474 18 R HA 0.608 4.943 4.340 -0.008 0.000 0.295 18 R C -1.085 175.124 176.300 -0.151 0.000 0.980 18 R CA -0.720 55.287 56.100 -0.154 0.000 0.934 18 R CB 1.613 31.831 30.300 -0.136 0.000 1.101 18 R HN 0.043 nan 8.270 nan 0.000 0.469 19 V N 1.951 121.743 119.914 -0.205 0.000 2.409 19 V HA 0.251 4.366 4.120 -0.008 0.000 0.290 19 V C -0.424 175.537 176.094 -0.222 0.000 1.017 19 V CA -0.595 61.594 62.300 -0.184 0.000 0.841 19 V CB 1.734 33.431 31.823 -0.209 0.000 1.003 19 V HN 0.778 nan 8.190 nan 0.000 0.426 20 T N 6.700 121.168 114.554 -0.143 0.000 2.815 20 T HA 0.701 5.047 4.350 -0.008 0.000 0.289 20 T C -0.713 173.961 174.700 -0.043 0.000 1.000 20 T CA -0.367 61.655 62.100 -0.129 0.000 0.958 20 T CB 0.627 69.432 68.868 -0.104 0.000 0.944 20 T HN 0.683 nan 8.240 nan 0.000 0.442 21 I N 3.027 123.595 120.570 -0.004 0.000 2.603 21 I HA 0.813 4.978 4.170 -0.008 0.000 0.300 21 I C -0.538 175.656 176.117 0.128 0.000 1.017 21 I CA -0.444 60.898 61.300 0.070 0.000 1.098 21 I CB 2.442 40.499 38.000 0.095 0.000 1.279 21 I HN 0.546 nan 8.210 nan 0.000 0.437 22 T N 4.949 119.620 114.554 0.195 0.000 2.924 22 T HA 0.652 4.997 4.350 -0.008 0.000 0.291 22 T C -1.505 173.405 174.700 0.350 0.000 1.045 22 T CA -0.344 61.915 62.100 0.265 0.000 1.015 22 T CB 1.095 70.066 68.868 0.171 0.000 1.103 22 T HN 0.786 nan 8.240 nan 0.000 0.496 23 c N 3.253 122.084 118.600 0.386 0.000 2.607 23 c HA 0.552 5.117 4.570 -0.008 0.000 0.350 23 c C -0.405 173.853 174.090 0.279 0.000 1.101 23 c CA -0.778 55.741 56.329 0.317 0.000 1.282 23 c CB 1.483 44.171 42.510 0.297 0.000 1.825 23 c HN 0.941 nan 8.230 nan 0.000 0.460 24 Q N 2.114 122.029 119.800 0.191 0.000 2.248 24 Q HA 0.829 5.165 4.340 -0.008 0.000 0.263 24 Q C -0.828 175.256 176.000 0.141 0.000 1.007 24 Q CA -0.288 55.609 55.803 0.155 0.000 0.877 24 Q CB 2.069 30.869 28.738 0.102 0.000 1.315 24 Q HN 0.881 nan 8.270 nan 0.000 0.454 25 A N 1.035 123.933 122.820 0.129 0.000 2.365 25 A HA 0.387 4.702 4.320 -0.008 0.000 0.318 25 A C 0.501 178.126 177.584 0.069 0.000 1.091 25 A CA -0.250 51.847 52.037 0.101 0.000 0.763 25 A CB 1.346 20.422 19.000 0.127 0.000 1.248 25 A HN 0.886 nan 8.150 nan 0.000 0.442 26 S N 0.913 116.646 115.700 0.056 0.000 2.469 26 S HA -0.059 4.407 4.470 -0.008 0.000 0.238 26 S C 0.603 175.225 174.600 0.037 0.000 0.998 26 S CA 1.350 59.577 58.200 0.044 0.000 0.957 26 S CB -0.181 63.044 63.200 0.041 0.000 0.764 26 S HN 0.746 nan 8.310 nan 0.000 0.514 27 Q N 1.312 121.136 119.800 0.040 0.000 2.285 27 Q HA 0.304 4.639 4.340 -0.008 0.000 0.269 27 Q C -1.827 174.195 176.000 0.037 0.000 1.030 27 Q CA -0.635 55.186 55.803 0.030 0.000 0.788 27 Q CB 1.720 30.473 28.738 0.024 0.000 1.266 27 Q HN 0.329 nan 8.270 nan 0.000 0.438 28 D N 4.044 124.459 120.400 0.025 0.000 2.455 28 D HA -0.085 4.550 4.640 -0.008 0.000 0.265 28 D C 0.733 177.047 176.300 0.024 0.000 1.284 28 D CA 0.228 54.244 54.000 0.028 0.000 0.944 28 D CB 0.330 41.128 40.800 -0.003 0.000 1.121 28 D HN 0.632 nan 8.370 nan 0.000 0.525 29 I N 0.048 120.653 120.570 0.058 0.000 3.686 29 I HA 0.080 4.245 4.170 -0.008 0.000 0.308 29 I C 0.631 176.718 176.117 -0.051 0.000 1.254 29 I CA -0.617 60.687 61.300 0.007 0.000 1.175 29 I CB -0.763 37.243 38.000 0.010 0.000 1.009 29 I HN 0.424 nan 8.210 nan 0.000 0.459 30 S N 2.524 118.209 115.700 -0.025 0.000 4.159 30 S HA -0.306 4.159 4.470 -0.008 0.000 0.545 30 S C 0.864 175.469 174.600 0.008 0.000 1.865 30 S CA 1.655 59.803 58.200 -0.087 0.000 4.250 30 S CB -1.202 61.837 63.200 -0.268 0.000 0.206 30 S HN 0.915 nan 8.310 nan 0.000 0.454 31 D N -0.531 119.790 120.400 -0.132 0.000 2.567 31 D HA 0.150 4.785 4.640 -0.008 0.000 0.268 31 D C -0.767 175.575 176.300 0.071 0.000 1.448 31 D CA -0.188 53.836 54.000 0.040 0.000 0.811 31 D CB -0.260 40.548 40.800 0.014 0.000 1.192 31 D HN 0.480 nan 8.370 nan 0.000 0.488 32 Y N 1.719 121.903 120.300 -0.193 0.000 2.767 32 Y HA 0.454 4.999 4.550 -0.008 0.000 0.354 32 Y C -0.001 175.770 175.900 -0.216 0.000 1.292 32 Y CA -1.294 56.541 58.100 -0.441 0.000 1.749 32 Y CB -0.149 37.773 38.460 -0.898 0.000 1.841 32 Y HN 0.122 nan 8.280 nan 0.000 0.454 33 L N 2.092 123.333 121.223 0.030 0.000 2.386 33 L HA 0.693 5.028 4.340 -0.008 0.000 0.271 33 L C -1.419 175.291 176.870 -0.267 0.000 0.993 33 L CA -0.580 54.076 54.840 -0.306 0.000 0.819 33 L CB 1.691 43.242 42.059 -0.846 0.000 1.294 33 L HN 0.100 nan 8.230 nan 0.000 0.414 34 I N 3.420 123.674 120.570 -0.526 0.000 2.797 34 I HA 0.456 4.622 4.170 -0.008 0.000 0.307 34 I C -1.586 174.017 176.117 -0.856 0.000 1.033 34 I CA -0.734 60.186 61.300 -0.634 0.000 1.071 34 I CB 2.177 39.686 38.000 -0.818 0.000 1.255 34 I HN 0.786 nan 8.210 nan 0.000 0.445 35 W N 5.459 126.495 121.300 -0.438 0.000 2.538 35 W HA 0.473 5.130 4.660 -0.005 0.000 0.322 35 W C -1.119 175.182 176.519 -0.365 0.000 1.028 35 W CA -0.404 56.737 57.345 -0.340 0.000 1.228 35 W CB 1.380 30.707 29.460 -0.221 0.000 1.356 35 W HN 0.260 nan 8.180 nan 0.000 0.452 36 Y N 1.344 121.768 120.300 0.206 0.000 2.528 36 Y HA 0.393 4.938 4.550 -0.008 0.000 0.335 36 Y C 0.129 176.049 175.900 0.033 0.000 1.093 36 Y CA -1.206 56.973 58.100 0.131 0.000 1.134 36 Y CB 1.793 40.365 38.460 0.187 0.000 1.253 36 Y HN 0.209 nan 8.280 nan 0.000 0.478 37 Q N 2.019 121.897 119.800 0.129 0.000 2.357 37 Q HA 0.238 4.573 4.340 -0.008 0.000 0.266 37 Q C -1.346 174.574 176.000 -0.134 0.000 1.021 37 Q CA -0.934 54.729 55.803 -0.234 0.000 0.784 37 Q CB 1.482 30.139 28.738 -0.135 0.000 1.243 37 Q HN 0.634 nan 8.270 nan 0.000 0.465 38 Q N 3.888 123.562 119.800 -0.210 0.000 2.730 38 Q HA 0.220 4.556 4.340 -0.008 0.000 0.244 38 Q C -1.248 174.705 176.000 -0.078 0.000 1.176 38 Q CA -0.145 55.633 55.803 -0.042 0.000 1.024 38 Q CB 0.375 29.229 28.738 0.193 0.000 1.215 38 Q HN 0.287 nan 8.270 nan 0.000 0.542 39 K N 2.130 122.492 120.400 -0.063 0.000 2.368 39 K HA 0.114 4.429 4.320 -0.008 0.000 0.282 39 K C -0.125 176.468 176.600 -0.010 0.000 1.035 39 K CA -0.408 55.861 56.287 -0.029 0.000 0.973 39 K CB 0.581 33.076 32.500 -0.008 0.000 0.957 39 K HN 0.649 nan 8.250 nan 0.000 0.474 40 L N 3.656 124.880 121.223 0.001 0.000 3.522 40 L HA -0.257 4.078 4.340 -0.008 0.000 0.315 40 L C 0.592 177.462 176.870 -0.000 0.000 0.983 40 L CA 1.028 55.872 54.840 0.005 0.000 1.105 40 L CB -1.059 41.007 42.059 0.012 0.000 1.663 40 L HN 1.106 nan 8.230 nan 0.000 0.395 41 G N 2.896 111.693 108.800 -0.006 0.000 2.212 41 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.255 41 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.255 41 G C 0.027 174.916 174.900 -0.019 0.000 1.062 41 G CA 0.269 45.361 45.100 -0.014 0.000 0.815 41 G HN 0.609 nan 8.290 nan 0.000 0.497 42 K N -0.505 119.882 120.400 -0.023 0.000 2.435 42 K HA 0.765 5.080 4.320 -0.008 0.000 0.251 42 K C 0.588 177.162 176.600 -0.042 0.000 0.954 42 K CA -0.379 55.892 56.287 -0.026 0.000 0.820 42 K CB 2.101 34.592 32.500 -0.015 0.000 1.292 42 K HN 0.594 nan 8.250 nan 0.000 0.436 43 A N 2.599 125.389 122.820 -0.051 0.000 2.492 43 A HA 0.246 4.561 4.320 -0.008 0.000 0.236 43 A C -2.226 175.306 177.584 -0.086 0.000 1.078 43 A CA -0.592 51.397 52.037 -0.080 0.000 0.773 43 A CB -0.620 18.336 19.000 -0.073 0.000 1.023 43 A HN 0.369 nan 8.150 nan 0.000 0.504 44 P HA 0.098 nan 4.420 nan 0.000 0.270 44 P C -0.525 176.746 177.300 -0.048 0.000 1.227 44 P CA -0.055 62.947 63.100 -0.163 0.000 0.788 44 P CB 0.411 31.822 31.700 -0.482 0.000 0.926 45 N N 0.625 119.388 118.700 0.105 0.000 2.454 45 N HA 0.231 4.966 4.740 -0.008 0.000 0.291 45 N C -1.058 174.652 175.510 0.334 0.000 1.079 45 N CA -0.483 52.672 53.050 0.175 0.000 0.893 45 N CB 1.224 39.752 38.487 0.069 0.000 1.512 45 N HN 0.177 nan 8.380 nan 0.000 0.497 46 L N 2.523 123.925 121.223 0.298 0.000 2.490 46 L HA 0.111 4.446 4.340 -0.008 0.000 0.274 46 L C 1.566 178.456 176.870 0.034 0.000 1.201 46 L CA 0.450 55.338 54.840 0.080 0.000 0.869 46 L CB 0.513 42.567 42.059 -0.009 0.000 1.123 46 L HN 0.511 nan 8.230 nan 0.000 0.484 47 L N 3.239 124.462 121.223 0.001 0.000 2.663 47 L HA 0.419 4.754 4.340 -0.008 0.000 0.218 47 L C 0.126 177.037 176.870 0.069 0.000 1.043 47 L CA 0.225 55.077 54.840 0.019 0.000 0.876 47 L CB 0.615 42.697 42.059 0.038 0.000 1.263 47 L HN 0.434 nan 8.230 nan 0.000 0.486 48 I N -0.094 120.537 120.570 0.102 0.000 2.610 48 I HA 0.199 4.364 4.170 -0.008 0.000 0.289 48 I C -1.437 174.699 176.117 0.032 0.000 1.163 48 I CA -0.733 60.620 61.300 0.087 0.000 1.044 48 I CB 2.429 40.577 38.000 0.247 0.000 1.251 48 I HN -0.038 nan 8.210 nan 0.000 0.424 49 Y N 4.486 124.754 120.300 -0.052 0.000 2.409 49 Y HA 0.514 5.059 4.550 -0.007 0.000 0.339 49 Y C 0.119 176.028 175.900 0.015 0.000 1.033 49 Y CA -1.553 56.454 58.100 -0.155 0.000 1.094 49 Y CB 0.949 39.262 38.460 -0.246 0.000 1.210 49 Y HN 0.736 nan 8.280 nan 0.000 0.456 50 D N 2.685 123.239 120.400 0.256 0.000 3.357 50 D HA -0.320 4.315 4.640 -0.008 0.000 0.238 50 D C 0.844 177.239 176.300 0.158 0.000 1.126 50 D CA 0.968 55.169 54.000 0.335 0.000 0.984 50 D CB -1.024 40.069 40.800 0.488 0.000 0.925 50 D HN 1.882 nan 8.370 nan 0.000 0.414 51 A N 1.905 124.788 122.820 0.104 0.000 1.477 51 A HA -0.433 3.882 4.320 -0.008 0.000 0.224 51 A C 2.062 179.783 177.584 0.227 0.000 0.593 51 A CA 3.520 55.673 52.037 0.194 0.000 1.095 51 A CB -1.957 17.252 19.000 0.348 0.000 1.465 51 A HN 1.263 nan 8.150 nan 0.000 0.719 52 S N -2.128 113.643 115.700 0.119 0.000 2.613 52 S HA 0.210 4.675 4.470 -0.008 0.000 0.235 52 S C 0.710 175.275 174.600 -0.060 0.000 1.073 52 S CA 0.611 58.848 58.200 0.061 0.000 0.899 52 S CB 0.169 63.406 63.200 0.060 0.000 0.818 52 S HN 0.841 nan 8.310 nan 0.000 0.484 53 T N 4.686 119.119 114.554 -0.202 0.000 2.758 53 T HA 0.168 4.514 4.350 -0.008 0.000 0.281 53 T C 0.111 174.502 174.700 -0.516 0.000 0.963 53 T CA 0.285 62.135 62.100 -0.417 0.000 1.201 53 T CB -0.292 68.169 68.868 -0.679 0.000 0.906 53 T HN 0.200 nan 8.240 nan 0.000 0.528 54 L N 3.135 124.222 121.223 -0.227 0.000 2.426 54 L HA 0.252 4.587 4.340 -0.008 0.000 0.271 54 L C 1.080 177.918 176.870 -0.053 0.000 1.169 54 L CA -0.370 54.406 54.840 -0.107 0.000 0.836 54 L CB 0.457 42.510 42.059 -0.009 0.000 1.112 54 L HN 0.593 nan 8.230 nan 0.000 0.465 55 E N 1.778 122.023 120.200 0.074 0.000 2.349 55 E HA 0.135 4.480 4.350 -0.008 0.000 0.262 55 E C -0.531 176.134 176.600 0.108 0.000 1.088 55 E CA -0.363 56.165 56.400 0.214 0.000 0.899 55 E CB 1.294 31.128 29.700 0.223 0.000 1.044 55 E HN 0.585 nan 8.360 nan 0.000 0.420 56 T N 0.198 114.812 114.554 0.101 0.000 2.928 56 T HA 0.396 4.741 4.350 -0.008 0.000 0.305 56 T C 1.101 175.830 174.700 0.049 0.000 1.035 56 T CA 0.132 62.271 62.100 0.064 0.000 1.145 56 T CB 0.753 69.653 68.868 0.055 0.000 0.963 56 T HN 0.641 nan 8.240 nan 0.000 0.545 57 G N 1.647 110.473 108.800 0.043 0.000 2.349 57 G HA2 -0.262 3.694 3.960 -0.008 0.000 0.213 57 G HA3 -0.262 3.694 3.960 -0.008 0.000 0.213 57 G C 0.138 175.063 174.900 0.040 0.000 1.044 57 G CA -0.324 44.799 45.100 0.038 0.000 0.633 57 G HN 1.025 nan 8.290 nan 0.000 0.506 58 V N 3.212 123.147 119.914 0.035 0.000 2.557 58 V HA 0.361 4.476 4.120 -0.008 0.000 0.301 58 V C -1.429 174.715 176.094 0.084 0.000 1.026 58 V CA -0.283 62.033 62.300 0.026 0.000 1.137 58 V CB 0.640 32.469 31.823 0.010 0.000 0.917 58 V HN 0.293 nan 8.190 nan 0.000 0.484 59 P HA 0.205 nan 4.420 nan 0.000 0.281 59 P C 0.909 178.352 177.300 0.237 0.000 1.252 59 P CA -0.279 62.942 63.100 0.201 0.000 0.778 59 P CB 1.008 32.868 31.700 0.267 0.000 0.895 60 S N 3.597 119.366 115.700 0.116 0.000 2.441 60 S HA -0.280 4.185 4.470 -0.008 0.000 0.242 60 S C 1.589 176.201 174.600 0.020 0.000 1.018 60 S CA 0.966 59.205 58.200 0.065 0.000 0.988 60 S CB -0.709 62.503 63.200 0.020 0.000 0.778 60 S HN 0.411 nan 8.310 nan 0.000 0.498 61 R N 0.334 120.825 120.500 -0.015 0.000 2.154 61 R HA -0.049 4.286 4.340 -0.008 0.000 0.248 61 R C -0.218 175.864 176.300 -0.365 0.000 1.155 61 R CA 1.061 57.022 56.100 -0.231 0.000 0.979 61 R CB -0.499 29.574 30.300 -0.377 0.000 0.869 61 R HN 0.483 nan 8.270 nan 0.000 0.452 62 F N 0.895 120.737 119.950 -0.180 0.000 2.411 62 F HA 0.191 4.715 4.527 -0.005 0.000 0.355 62 F C 0.620 176.282 175.800 -0.230 0.000 1.117 62 F CA -0.552 57.264 58.000 -0.306 0.000 1.139 62 F CB 1.321 40.264 39.000 -0.095 0.000 1.120 62 F HN -0.102 nan 8.300 nan 0.000 0.493 63 S N 1.862 117.452 115.700 -0.183 0.000 2.627 63 S HA 0.975 5.440 4.470 -0.008 0.000 0.283 63 S C -0.619 173.919 174.600 -0.102 0.000 1.127 63 S CA -0.711 57.436 58.200 -0.089 0.000 0.863 63 S CB 2.005 65.147 63.200 -0.096 0.000 1.121 63 S HN 0.897 nan 8.310 nan 0.000 0.479 64 G N 0.174 108.988 108.800 0.023 0.000 2.612 64 G HA2 0.743 4.699 3.960 -0.008 0.000 0.298 64 G HA3 0.743 4.699 3.960 -0.008 0.000 0.298 64 G C -0.970 174.011 174.900 0.135 0.000 1.336 64 G CA -0.461 44.704 45.100 0.109 0.000 0.953 64 G HN 1.704 nan 8.290 nan 0.000 0.482 65 S N -1.175 114.640 115.700 0.192 0.000 2.565 65 S HA 0.923 5.388 4.470 -0.008 0.000 0.269 65 S C -0.457 174.274 174.600 0.218 0.000 1.153 65 S CA -0.219 58.080 58.200 0.166 0.000 0.835 65 S CB 1.779 65.023 63.200 0.072 0.000 1.122 65 S HN 2.534 nan 8.310 nan 0.000 0.462 66 G N 0.107 108.986 108.800 0.130 0.000 2.277 66 G HA2 0.414 4.370 3.960 -0.008 0.000 0.272 66 G HA3 0.414 4.370 3.960 -0.008 0.000 0.272 66 G C -1.106 173.632 174.900 -0.270 0.000 1.692 66 G CA -0.194 44.846 45.100 -0.099 0.000 0.926 66 G HN 1.175 nan 8.290 nan 0.000 0.720 67 S N 0.420 115.912 115.700 -0.346 0.000 2.472 67 S HA 0.731 5.196 4.470 -0.008 0.000 0.303 67 S C 1.593 175.989 174.600 -0.340 0.000 1.099 67 S CA 1.250 59.305 58.200 -0.243 0.000 1.077 67 S CB 1.103 64.231 63.200 -0.119 0.000 1.031 67 S HN 2.647 nan 8.310 nan 0.000 0.487 68 G N 3.799 112.491 108.800 -0.180 0.000 5.001 68 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.306 68 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.306 68 G C 0.667 175.528 174.900 -0.064 0.000 1.491 68 G CA 1.389 46.433 45.100 -0.093 0.000 1.324 68 G HN 1.353 nan 8.290 nan 0.000 0.829 69 T N -0.745 113.701 114.554 -0.180 0.000 3.262 69 T HA 0.521 4.866 4.350 -0.008 0.000 0.300 69 T C -0.167 174.483 174.700 -0.083 0.000 0.959 69 T CA 0.327 62.407 62.100 -0.035 0.000 0.936 69 T CB 1.329 70.196 68.868 -0.001 0.000 1.169 69 T HN 0.421 nan 8.240 nan 0.000 0.532 70 E N 1.368 121.334 120.200 -0.391 0.000 2.343 70 E HA 0.437 4.783 4.350 -0.008 0.000 0.260 70 E C -1.828 174.571 176.600 -0.335 0.000 0.908 70 E CA -0.464 55.817 56.400 -0.200 0.000 0.814 70 E CB 1.519 31.148 29.700 -0.118 0.000 1.302 70 E HN 0.359 nan 8.360 nan 0.000 0.408 71 Y N 0.043 120.437 120.300 0.157 0.000 2.499 71 Y HA 0.484 5.029 4.550 -0.008 0.000 0.347 71 Y C 0.628 176.704 175.900 0.293 0.000 0.987 71 Y CA -0.829 57.410 58.100 0.232 0.000 1.044 71 Y CB 2.197 40.842 38.460 0.308 0.000 1.245 71 Y HN 0.196 nan 8.280 nan 0.000 0.461 72 T N 1.767 116.553 114.554 0.388 0.000 2.924 72 T HA 0.666 5.012 4.350 -0.008 0.000 0.291 72 T C -1.789 172.985 174.700 0.122 0.000 1.045 72 T CA -0.512 61.723 62.100 0.226 0.000 1.015 72 T CB 0.761 69.685 68.868 0.094 0.000 1.103 72 T HN 0.424 nan 8.240 nan 0.000 0.496 73 F N 1.743 121.511 119.950 -0.303 0.000 2.561 73 F HA 0.759 5.282 4.527 -0.006 0.000 0.321 73 F C -0.688 174.900 175.800 -0.352 0.000 1.065 73 F CA -0.455 57.176 58.000 -0.614 0.000 0.934 73 F CB 2.355 40.615 39.000 -1.234 0.000 1.215 73 F HN 0.568 nan 8.300 nan 0.000 0.471 74 T N 6.354 120.272 114.554 -1.059 0.000 3.293 74 T HA 0.456 4.801 4.350 -0.008 0.000 0.320 74 T C -0.834 173.331 174.700 -0.891 0.000 0.995 74 T CA -0.403 61.245 62.100 -0.754 0.000 1.041 74 T CB 0.871 69.492 68.868 -0.412 0.000 1.058 74 T HN 0.425 nan 8.240 nan 0.000 0.453 75 I N 3.165 123.254 120.570 -0.802 0.000 2.307 75 I HA 0.192 4.357 4.170 -0.008 0.000 0.289 75 I C 1.757 177.578 176.117 -0.493 0.000 1.021 75 I CA -0.593 60.226 61.300 -0.802 0.000 1.224 75 I CB 1.572 39.079 38.000 -0.821 0.000 1.376 75 I HN 0.789 nan 8.210 nan 0.000 0.470 76 S N 3.231 118.689 115.700 -0.404 0.000 2.370 76 S HA -0.122 4.344 4.470 -0.008 0.000 0.226 76 S C 0.968 175.431 174.600 -0.227 0.000 1.033 76 S CA 0.614 58.655 58.200 -0.265 0.000 1.011 76 S CB -0.014 63.063 63.200 -0.205 0.000 0.852 76 S HN 0.589 nan 8.310 nan 0.000 0.457 77 S N 0.800 116.350 115.700 -0.250 0.000 2.779 77 S HA 0.530 4.995 4.470 -0.008 0.000 0.293 77 S C -0.969 173.504 174.600 -0.212 0.000 1.150 77 S CA -0.886 57.201 58.200 -0.188 0.000 1.057 77 S CB 0.894 64.013 63.200 -0.135 0.000 1.021 77 S HN 0.414 nan 8.310 nan 0.000 0.485 78 L N 5.290 126.405 121.223 -0.180 0.000 2.462 78 L HA 0.424 4.759 4.340 -0.008 0.000 0.272 78 L C -0.157 176.658 176.870 -0.092 0.000 1.166 78 L CA 1.042 55.790 54.840 -0.153 0.000 0.880 78 L CB 0.435 42.425 42.059 -0.114 0.000 1.142 78 L HN 0.639 nan 8.230 nan 0.000 0.473 79 Q N 7.074 126.834 119.800 -0.066 0.000 2.301 79 Q HA 0.449 4.784 4.340 -0.008 0.000 0.267 79 Q C -1.807 174.207 176.000 0.023 0.000 1.035 79 Q CA -2.001 53.794 55.803 -0.014 0.000 0.856 79 Q CB 1.320 30.062 28.738 0.007 0.000 1.337 79 Q HN 0.434 nan 8.270 nan 0.000 0.450 80 P HA -0.173 nan 4.420 nan 0.000 0.220 80 P C 0.607 177.949 177.300 0.069 0.000 1.148 80 P CA 1.290 64.415 63.100 0.042 0.000 0.803 80 P CB 0.395 32.113 31.700 0.031 0.000 0.782 81 E N 0.290 120.539 120.200 0.082 0.000 2.409 81 E HA -0.144 4.202 4.350 -0.008 0.000 0.198 81 E C 0.468 177.167 176.600 0.166 0.000 1.024 81 E CA 0.773 57.238 56.400 0.108 0.000 0.861 81 E CB -0.990 28.774 29.700 0.106 0.000 0.788 81 E HN 0.272 nan 8.360 nan 0.000 0.521 82 D N 1.274 121.790 120.400 0.193 0.000 2.338 82 D HA 0.031 4.666 4.640 -0.008 0.000 0.239 82 D C 0.164 176.664 176.300 0.334 0.000 1.095 82 D CA 0.110 54.301 54.000 0.319 0.000 0.888 82 D CB -0.062 40.892 40.800 0.257 0.000 0.899 82 D HN 0.145 nan 8.370 nan 0.000 0.525 83 I N 1.570 122.266 120.570 0.211 0.000 2.483 83 I HA 0.326 4.491 4.170 -0.008 0.000 0.291 83 I C 0.798 177.012 176.117 0.162 0.000 1.112 83 I CA -0.656 60.749 61.300 0.176 0.000 1.350 83 I CB -1.003 37.059 38.000 0.104 0.000 1.419 83 I HN -0.111 nan 8.210 nan 0.000 0.523 84 A N 4.969 127.910 122.820 0.201 0.000 2.467 84 A HA 0.739 5.054 4.320 -0.008 0.000 0.301 84 A C -0.572 177.016 177.584 0.006 0.000 1.126 84 A CA -0.599 51.448 52.037 0.016 0.000 0.632 84 A CB 0.856 19.728 19.000 -0.213 0.000 1.331 84 A HN 0.392 nan 8.150 nan 0.000 0.482 85 T N 0.944 115.401 114.554 -0.162 0.000 2.794 85 T HA 0.610 4.956 4.350 -0.008 0.000 0.280 85 T C -1.538 172.908 174.700 -0.422 0.000 0.987 85 T CA 0.365 62.348 62.100 -0.194 0.000 0.993 85 T CB 0.243 68.979 68.868 -0.219 0.000 0.939 85 T HN 0.332 nan 8.240 nan 0.000 0.449 86 Y N 2.328 122.492 120.300 -0.226 0.000 2.328 86 Y HA 0.508 5.054 4.550 -0.007 0.000 0.337 86 Y C -0.494 175.349 175.900 -0.095 0.000 0.966 86 Y CA -0.913 57.127 58.100 -0.100 0.000 1.136 86 Y CB 0.903 39.321 38.460 -0.069 0.000 1.170 86 Y HN 0.584 nan 8.280 nan 0.000 0.470 87 Y N 1.636 122.149 120.300 0.356 0.000 2.468 87 Y HA 0.564 5.110 4.550 -0.007 0.000 0.342 87 Y C 0.026 176.006 175.900 0.134 0.000 1.021 87 Y CA -1.450 56.867 58.100 0.362 0.000 1.079 87 Y CB 1.453 40.187 38.460 0.457 0.000 1.226 87 Y HN 0.679 nan 8.280 nan 0.000 0.460 88 c N 1.651 120.234 118.600 -0.027 0.000 2.351 88 c HA 0.803 5.368 4.570 -0.008 0.000 0.326 88 c C -0.690 173.092 174.090 -0.513 0.000 1.272 88 c CA -0.662 55.196 56.329 -0.786 0.000 1.650 88 c CB 0.512 42.291 42.510 -1.218 0.000 2.257 88 c HN 0.943 nan 8.230 nan 0.000 0.505 89 Q N 2.797 122.177 119.800 -0.700 0.000 2.323 89 Q HA 0.579 4.914 4.340 -0.008 0.000 0.271 89 Q C -1.060 174.631 176.000 -0.515 0.000 1.048 89 Q CA -0.237 55.097 55.803 -0.782 0.000 0.792 89 Q CB 1.823 29.880 28.738 -1.136 0.000 1.280 89 Q HN 0.884 nan 8.270 nan 0.000 0.441 90 Q N 2.320 121.903 119.800 -0.363 0.000 2.256 90 Q HA 0.261 4.596 4.340 -0.008 0.000 0.254 90 Q C -1.102 174.711 176.000 -0.312 0.000 0.916 90 Q CA -0.416 55.244 55.803 -0.238 0.000 0.932 90 Q CB 0.568 29.212 28.738 -0.157 0.000 1.207 90 Q HN 0.726 nan 8.270 nan 0.000 0.426 91 Y N -0.017 119.956 120.300 -0.546 0.000 2.736 91 Y HA 0.471 5.016 4.550 -0.008 0.000 0.293 91 Y C -0.324 175.320 175.900 -0.427 0.000 1.062 91 Y CA -1.579 55.984 58.100 -0.895 0.000 1.247 91 Y CB -0.194 37.780 38.460 -0.810 0.000 1.200 91 Y HN 0.750 nan 8.280 nan 0.000 0.552 92 D N 0.528 120.764 120.400 -0.275 0.000 2.232 92 D HA 0.018 4.653 4.640 -0.008 0.000 0.220 92 D C -0.197 176.132 176.300 0.048 0.000 0.982 92 D CA 1.314 55.296 54.000 -0.030 0.000 0.892 92 D CB 0.469 41.255 40.800 -0.023 0.000 1.040 92 D HN 0.384 nan 8.370 nan 0.000 0.463 93 D N -1.455 118.995 120.400 0.084 0.000 2.553 93 D HA 0.508 5.143 4.640 -0.008 0.000 0.249 93 D C -1.052 175.427 176.300 0.299 0.000 1.062 93 D CA -0.577 53.520 54.000 0.161 0.000 1.085 93 D CB 1.648 42.501 40.800 0.089 0.000 1.350 93 D HN -0.027 nan 8.370 nan 0.000 0.575 94 L N 1.385 122.723 121.223 0.192 0.000 2.334 94 L HA 0.561 4.896 4.340 -0.008 0.000 0.273 94 L C -1.950 174.963 176.870 0.072 0.000 1.013 94 L CA -1.472 53.440 54.840 0.120 0.000 0.816 94 L CB 1.666 43.709 42.059 -0.027 0.000 1.278 94 L HN 0.317 nan 8.230 nan 0.000 0.431 95 P HA 0.173 nan 4.420 nan 0.000 0.281 95 P C -1.394 176.034 177.300 0.213 0.000 1.249 95 P CA -0.546 62.583 63.100 0.048 0.000 0.810 95 P CB 0.559 32.269 31.700 0.018 0.000 1.008 96 Y N 0.879 121.198 120.300 0.032 0.000 2.650 96 Y HA 0.115 4.661 4.550 -0.008 0.000 0.331 96 Y C 1.704 177.632 175.900 0.048 0.000 1.165 96 Y CA -0.388 57.725 58.100 0.021 0.000 1.473 96 Y CB -0.730 37.741 38.460 0.018 0.000 1.224 96 Y HN 0.331 nan 8.280 nan 0.000 0.533 97 T N 0.410 115.058 114.554 0.155 0.000 2.944 97 T HA 0.797 5.142 4.350 -0.008 0.000 0.284 97 T C -0.664 174.071 174.700 0.058 0.000 1.010 97 T CA -0.617 61.569 62.100 0.143 0.000 1.025 97 T CB 1.523 70.448 68.868 0.095 0.000 1.079 97 T HN 0.247 nan 8.240 nan 0.000 0.516 98 F N -1.109 118.851 119.950 0.016 0.000 2.675 98 F HA 0.712 5.234 4.527 -0.008 0.000 0.324 98 F C 0.739 176.573 175.800 0.058 0.000 1.106 98 F CA -0.745 57.263 58.000 0.014 0.000 0.970 98 F CB 2.185 41.163 39.000 -0.036 0.000 1.385 98 F HN 1.015 nan 8.300 nan 0.000 0.489 99 G N -0.011 109.007 108.800 0.363 0.000 2.441 99 G HA2 0.355 4.311 3.960 -0.008 0.000 0.334 99 G HA3 0.355 4.311 3.960 -0.008 0.000 0.334 99 G C -0.092 175.030 174.900 0.370 0.000 1.161 99 G CA -0.431 44.838 45.100 0.281 0.000 0.935 99 G HN 0.692 nan 8.290 nan 0.000 0.488 100 Q N -0.149 119.803 119.800 0.254 0.000 2.242 100 Q HA 0.007 4.342 4.340 -0.008 0.000 0.211 100 Q C 1.402 177.571 176.000 0.281 0.000 0.992 100 Q CA 1.574 57.519 55.803 0.237 0.000 0.889 100 Q CB -0.183 28.640 28.738 0.142 0.000 0.913 100 Q HN 1.147 nan 8.270 nan 0.000 0.422 101 G N -1.184 107.697 108.800 0.135 0.000 2.462 101 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.685 101 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.685 101 G C -0.825 173.979 174.900 -0.160 0.000 1.295 101 G CA -0.513 44.327 45.100 -0.434 0.000 0.941 101 G HN -0.005 nan 8.290 nan 0.000 0.554 102 T N 1.711 116.155 114.554 -0.183 0.000 3.313 102 T HA 0.350 4.695 4.350 -0.008 0.000 0.333 102 T C -0.256 174.488 174.700 0.072 0.000 0.904 102 T CA -0.838 61.273 62.100 0.017 0.000 1.079 102 T CB 0.975 69.909 68.868 0.110 0.000 1.017 102 T HN 0.692 nan 8.240 nan 0.000 0.471 103 K N 2.669 123.090 120.400 0.035 0.000 2.079 103 K HA 0.204 4.519 4.320 -0.008 0.000 0.255 103 K C 0.168 176.832 176.600 0.107 0.000 1.114 103 K CA -0.255 56.071 56.287 0.064 0.000 1.056 103 K CB -0.447 32.075 32.500 0.036 0.000 1.176 103 K HN 0.321 nan 8.250 nan 0.000 0.353 104 V N 2.590 122.619 119.914 0.193 0.000 2.555 104 V HA 0.100 4.216 4.120 -0.008 0.000 0.286 104 V C 0.278 176.449 176.094 0.129 0.000 1.044 104 V CA -0.015 62.374 62.300 0.149 0.000 1.026 104 V CB 0.508 32.419 31.823 0.148 0.000 0.981 104 V HN 0.643 nan 8.190 nan 0.000 0.480 105 E N 2.907 123.152 120.200 0.074 0.000 2.392 105 E HA 0.535 4.880 4.350 -0.008 0.000 0.279 105 E C -0.775 175.846 176.600 0.036 0.000 0.964 105 E CA -0.712 55.724 56.400 0.061 0.000 0.777 105 E CB 1.758 31.490 29.700 0.053 0.000 1.249 105 E HN 0.401 nan 8.360 nan 0.000 0.449 106 I N 0.770 121.359 120.570 0.032 0.000 3.337 106 I HA 0.331 4.496 4.170 -0.008 0.000 0.246 106 I C 0.354 176.480 176.117 0.014 0.000 1.235 106 I CA -0.240 61.070 61.300 0.017 0.000 0.805 106 I CB -0.144 37.866 38.000 0.016 0.000 1.684 106 I HN 0.527 nan 8.210 nan 0.000 0.868 107 K N 0.000 120.405 120.400 0.008 0.000 2.780 107 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 107 K CA 0.000 56.291 56.287 0.007 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