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_D 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 0.000 176.315 176.300 0.024 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 I N 1.141 121.727 120.570 0.028 0.000 2.328 2 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 2 I C -0.863 175.269 176.117 0.025 0.000 1.012 2 I CA -0.520 60.792 61.300 0.020 0.000 1.195 2 I CB 1.264 39.270 38.000 0.010 0.000 1.350 2 I HN 0.150 nan 8.210 nan 0.000 0.464 3 Q N 6.643 126.459 119.800 0.027 0.000 2.267 3 Q HA 0.480 4.820 4.340 -0.000 0.000 0.255 3 Q C -0.676 175.345 176.000 0.036 0.000 0.923 3 Q CA 0.077 55.901 55.803 0.035 0.000 0.925 3 Q CB 1.166 29.925 28.738 0.034 0.000 1.195 3 Q HN 0.402 nan 8.270 nan 0.000 0.417 4 M N 1.921 121.547 119.600 0.044 0.000 2.294 4 M HA 0.439 4.919 4.480 -0.000 0.000 0.335 4 M C -0.571 175.767 176.300 0.064 0.000 1.079 4 M CA -0.614 54.712 55.300 0.044 0.000 0.982 4 M CB 1.302 33.919 32.600 0.029 0.000 1.651 4 M HN 0.650 nan 8.290 nan 0.000 0.437 5 T N 0.516 115.111 114.554 0.068 0.000 2.807 5 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 5 T C -0.570 174.187 174.700 0.095 0.000 0.993 5 T CA -0.810 61.337 62.100 0.078 0.000 0.970 5 T CB 2.420 71.329 68.868 0.069 0.000 0.950 5 T HN 0.668 nan 8.240 nan 0.000 0.441 6 Q N 1.543 121.407 119.800 0.107 0.000 2.353 6 Q HA 0.629 4.969 4.340 -0.000 0.000 0.268 6 Q C -1.312 174.764 176.000 0.127 0.000 1.045 6 Q CA -0.653 55.230 55.803 0.134 0.000 0.811 6 Q CB 1.877 30.701 28.738 0.143 0.000 1.305 6 Q HN 0.774 nan 8.270 nan 0.000 0.447 7 S N 4.267 120.049 115.700 0.135 0.000 2.532 7 S HA 0.656 5.126 4.470 -0.000 0.000 0.299 7 S C -2.563 172.102 174.600 0.109 0.000 1.105 7 S CA -0.975 57.290 58.200 0.109 0.000 1.018 7 S CB 1.860 65.112 63.200 0.087 0.000 1.021 7 S HN 0.535 nan 8.310 nan 0.000 0.483 8 P HA 0.511 nan 4.420 nan 0.000 0.317 8 P C 0.151 177.518 177.300 0.111 0.000 1.301 8 P CA -0.591 62.567 63.100 0.097 0.000 0.799 8 P CB 0.984 32.735 31.700 0.084 0.000 1.344 9 S N -0.025 115.730 115.700 0.091 0.000 2.396 9 S HA 0.015 4.485 4.470 -0.000 0.000 0.204 9 S C 1.183 175.838 174.600 0.092 0.000 1.060 9 S CA 0.928 59.179 58.200 0.086 0.000 1.098 9 S CB -1.078 62.162 63.200 0.066 0.000 1.022 9 S HN 0.726 nan 8.310 nan 0.000 0.413 10 S N 1.644 117.387 115.700 0.073 0.000 2.713 10 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 10 S C -0.767 173.876 174.600 0.073 0.000 1.161 10 S CA -0.936 57.303 58.200 0.065 0.000 0.999 10 S CB 1.280 64.505 63.200 0.041 0.000 1.039 10 S HN 0.677 nan 8.310 nan 0.000 0.548 11 L N -1.658 119.602 121.223 0.062 0.000 2.969 11 L HA 0.594 4.934 4.340 -0.000 0.000 0.250 11 L C -0.796 176.096 176.870 0.038 0.000 0.953 11 L CA -0.501 54.374 54.840 0.060 0.000 1.066 11 L CB 1.104 43.218 42.059 0.091 0.000 1.497 11 L HN 0.643 nan 8.230 nan 0.000 0.512 12 S N 2.400 118.115 115.700 0.025 0.000 2.513 12 S HA 0.965 5.435 4.470 -0.000 0.000 0.276 12 S C 0.120 174.726 174.600 0.011 0.000 1.254 12 S CA 0.500 58.707 58.200 0.013 0.000 1.053 12 S CB 0.822 64.027 63.200 0.009 0.000 0.958 12 S HN 1.456 nan 8.310 nan 0.000 0.491 13 A N 3.550 126.372 122.820 0.004 0.000 2.525 13 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 13 A C -0.504 177.075 177.584 -0.008 0.000 1.268 13 A CA -0.673 51.364 52.037 -0.001 0.000 0.712 13 A CB 1.252 20.252 19.000 0.000 0.000 1.320 13 A HN 0.698 nan 8.150 nan 0.000 0.456 14 S N -1.297 114.395 115.700 -0.014 0.000 2.689 14 S HA 0.608 5.078 4.470 -0.000 0.000 0.306 14 S C -0.229 174.356 174.600 -0.026 0.000 1.104 14 S CA 0.121 58.310 58.200 -0.017 0.000 0.973 14 S CB 1.498 64.689 63.200 -0.014 0.000 1.121 14 S HN 1.890 nan 8.310 nan 0.000 0.523 15 V N 1.476 121.374 119.914 -0.026 0.000 2.617 15 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 15 V C 1.144 177.214 176.094 -0.041 0.000 1.040 15 V CA 0.968 63.247 62.300 -0.035 0.000 1.149 15 V CB -0.200 31.605 31.823 -0.029 0.000 0.914 15 V HN 1.491 nan 8.190 nan 0.000 0.487 16 G N 3.094 111.860 108.800 -0.056 0.000 2.225 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 16 G C 0.055 174.917 174.900 -0.064 0.000 0.988 16 G CA 0.299 45.362 45.100 -0.061 0.000 0.625 16 G HN 0.980 nan 8.290 nan 0.000 0.527 17 D N 0.676 121.042 120.400 -0.057 0.000 2.414 17 D HA 0.368 5.008 4.640 -0.000 0.000 0.242 17 D C 1.006 177.263 176.300 -0.071 0.000 1.129 17 D CA -0.185 53.783 54.000 -0.053 0.000 0.885 17 D CB 0.468 41.245 40.800 -0.037 0.000 1.198 17 D HN 0.297 nan 8.370 nan 0.000 0.437 18 R N 1.236 121.694 120.500 -0.069 0.000 2.594 18 R HA 0.353 4.693 4.340 -0.000 0.000 0.272 18 R C -0.985 175.273 176.300 -0.070 0.000 1.074 18 R CA -0.339 55.709 56.100 -0.088 0.000 1.105 18 R CB 0.642 30.894 30.300 -0.081 0.000 1.008 18 R HN 0.167 nan 8.270 nan 0.000 0.472 19 V N 2.386 122.249 119.914 -0.085 0.000 2.686 19 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 19 V C -0.444 175.603 176.094 -0.079 0.000 1.065 19 V CA -0.797 61.481 62.300 -0.036 0.000 0.894 19 V CB 2.110 33.949 31.823 0.027 0.000 1.004 19 V HN 0.985 nan 8.190 nan 0.000 0.424 20 T N 2.882 117.404 114.554 -0.054 0.000 2.886 20 T HA 0.870 5.220 4.350 -0.000 0.000 0.292 20 T C -0.704 173.960 174.700 -0.061 0.000 1.012 20 T CA -0.605 61.437 62.100 -0.096 0.000 0.982 20 T CB 1.897 70.721 68.868 -0.075 0.000 1.018 20 T HN 0.829 nan 8.240 nan 0.000 0.451 21 I N -0.281 120.219 120.570 -0.117 0.000 2.934 21 I HA 0.913 5.083 4.170 -0.000 0.000 0.306 21 I C -0.676 175.450 176.117 0.015 0.000 1.110 21 I CA -1.097 60.164 61.300 -0.065 0.000 1.019 21 I CB 2.629 40.515 38.000 -0.191 0.000 1.227 21 I HN 0.901 nan 8.210 nan 0.000 0.434 22 T N 0.407 115.048 114.554 0.144 0.000 2.865 22 T HA 0.753 5.103 4.350 -0.000 0.000 0.294 22 T C -0.723 174.171 174.700 0.322 0.000 1.119 22 T CA -0.692 61.556 62.100 0.247 0.000 1.007 22 T CB 1.437 70.394 68.868 0.147 0.000 1.225 22 T HN 1.417 nan 8.240 nan 0.000 0.515 23 c N 1.226 120.020 118.600 0.323 0.000 2.947 23 c HA 0.742 5.312 4.570 -0.000 0.000 0.401 23 c C -0.907 173.299 174.090 0.193 0.000 1.019 23 c CA -0.783 55.678 56.329 0.219 0.000 1.230 23 c CB 0.517 43.117 42.510 0.151 0.000 1.644 23 c HN 1.312 nan 8.230 nan 0.000 0.523 24 Q N 3.687 123.568 119.800 0.134 0.000 2.245 24 Q HA 0.772 5.111 4.340 -0.000 0.000 0.256 24 Q C -0.264 175.792 176.000 0.094 0.000 0.942 24 Q CA -0.423 55.453 55.803 0.121 0.000 0.896 24 Q CB 2.018 30.805 28.738 0.081 0.000 1.272 24 Q HN 1.253 nan 8.270 nan 0.000 0.442 25 A N 1.818 124.700 122.820 0.104 0.000 2.309 25 A HA 0.325 4.645 4.320 -0.000 0.000 0.298 25 A C 1.007 178.618 177.584 0.045 0.000 1.165 25 A CA -0.250 51.826 52.037 0.065 0.000 0.821 25 A CB 0.804 19.850 19.000 0.077 0.000 1.102 25 A HN 0.988 nan 8.150 nan 0.000 0.500 26 S N 1.663 117.382 115.700 0.031 0.000 2.440 26 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 26 S C 0.667 175.276 174.600 0.016 0.000 1.014 26 S CA 1.624 59.838 58.200 0.023 0.000 0.980 26 S CB -0.272 62.941 63.200 0.021 0.000 0.775 26 S HN 0.788 nan 8.310 nan 0.000 0.499 27 Q N -0.324 119.483 119.800 0.012 0.000 2.648 27 Q HA 0.429 4.769 4.340 -0.000 0.000 0.300 27 Q C -1.762 174.238 176.000 0.001 0.000 0.954 27 Q CA -0.863 54.941 55.803 0.002 0.000 0.757 27 Q CB 0.948 29.683 28.738 -0.004 0.000 1.482 27 Q HN 0.099 nan 8.270 nan 0.000 0.437 28 D N 1.378 121.771 120.400 -0.013 0.000 2.451 28 D HA -0.034 4.606 4.640 -0.000 0.000 0.254 28 D C -0.634 175.640 176.300 -0.044 0.000 1.204 28 D CA 0.676 54.664 54.000 -0.020 0.000 0.896 28 D CB 0.437 41.213 40.800 -0.039 0.000 1.136 28 D HN 0.523 nan 8.370 nan 0.000 0.499 29 I N 3.008 123.572 120.570 -0.010 0.000 3.137 29 I HA 0.059 4.229 4.170 -0.000 0.000 0.343 29 I C -0.334 175.712 176.117 -0.118 0.000 1.394 29 I CA -0.394 60.853 61.300 -0.088 0.000 0.952 29 I CB -0.376 37.590 38.000 -0.056 0.000 1.921 29 I HN 0.107 nan 8.210 nan 0.000 0.530 30 S N 3.448 119.048 115.700 -0.167 0.000 3.350 30 S HA -0.133 4.337 4.470 -0.000 0.000 0.391 30 S C 0.814 175.255 174.600 -0.265 0.000 0.887 30 S CA 0.910 59.004 58.200 -0.178 0.000 2.009 30 S CB -0.617 62.453 63.200 -0.217 0.000 1.135 30 S HN 0.701 nan 8.310 nan 0.000 0.653 31 D N 0.509 120.936 120.400 0.044 0.000 2.880 31 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 31 D C -0.445 175.909 176.300 0.091 0.000 1.059 31 D CA 1.252 55.329 54.000 0.129 0.000 1.019 31 D CB -0.861 40.022 40.800 0.138 0.000 1.112 31 D HN 0.677 nan 8.370 nan 0.000 0.424 32 Y N 0.446 120.558 120.300 -0.314 0.000 2.735 32 Y HA 0.477 5.027 4.550 -0.000 0.000 0.354 32 Y C 0.522 176.079 175.900 -0.571 0.000 1.288 32 Y CA -0.565 57.171 58.100 -0.606 0.000 1.836 32 Y CB -0.404 37.486 38.460 -0.951 0.000 1.920 32 Y HN 0.007 nan 8.280 nan 0.000 0.438 33 L N 2.610 123.667 121.223 -0.275 0.000 2.325 33 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 33 L C -0.775 175.977 176.870 -0.198 0.000 1.004 33 L CA -0.629 53.976 54.840 -0.391 0.000 0.823 33 L CB 1.048 42.604 42.059 -0.838 0.000 1.236 33 L HN 0.075 nan 8.230 nan 0.000 0.415 34 I N 3.576 123.982 120.570 -0.273 0.000 2.437 34 I HA 0.255 4.425 4.170 -0.000 0.000 0.298 34 I C -0.858 174.887 176.117 -0.619 0.000 0.984 34 I CA -0.451 60.644 61.300 -0.342 0.000 1.214 34 I CB 1.488 39.189 38.000 -0.497 0.000 1.365 34 I HN 0.660 nan 8.210 nan 0.000 0.469 35 W N 5.002 126.075 121.300 -0.378 0.000 2.573 35 W HA 0.460 5.120 4.660 -0.000 0.000 0.326 35 W C -0.860 175.391 176.519 -0.447 0.000 1.049 35 W CA -0.318 56.777 57.345 -0.417 0.000 1.220 35 W CB 1.342 30.419 29.460 -0.638 0.000 1.373 35 W HN 0.221 nan 8.180 nan 0.000 0.507 36 Y N 2.284 122.665 120.300 0.135 0.000 2.409 36 Y HA 0.359 4.909 4.550 0.000 0.000 0.343 36 Y C 0.249 176.259 175.900 0.184 0.000 0.973 36 Y CA -1.108 57.094 58.100 0.170 0.000 1.064 36 Y CB 1.753 40.387 38.460 0.289 0.000 1.207 36 Y HN 0.167 nan 8.280 nan 0.000 0.452 37 Q N 2.771 122.731 119.800 0.267 0.000 2.274 37 Q HA 0.350 4.690 4.340 -0.000 0.000 0.260 37 Q C -1.243 174.876 176.000 0.198 0.000 0.974 37 Q CA -0.864 55.056 55.803 0.195 0.000 0.876 37 Q CB 2.663 31.433 28.738 0.053 0.000 1.297 37 Q HN 0.755 nan 8.270 nan 0.000 0.446 38 Q N 2.257 122.159 119.800 0.170 0.000 2.275 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.266 38 Q C -1.396 174.653 176.000 0.082 0.000 1.002 38 Q CA -0.462 55.428 55.803 0.145 0.000 0.761 38 Q CB 1.420 30.300 28.738 0.237 0.000 1.255 38 Q HN 0.325 nan 8.270 nan 0.000 0.446 39 K N 2.735 123.168 120.400 0.055 0.000 2.118 39 K HA 0.284 4.604 4.320 -0.000 0.000 0.267 39 K C -0.385 176.233 176.600 0.031 0.000 0.991 39 K CA -0.886 55.422 56.287 0.034 0.000 0.916 39 K CB 1.145 33.663 32.500 0.030 0.000 1.041 39 K HN 0.641 nan 8.250 nan 0.000 0.455 40 L N 1.773 123.010 121.223 0.023 0.000 2.640 40 L HA -0.054 4.286 4.340 -0.000 0.000 0.280 40 L C 1.034 177.911 176.870 0.011 0.000 1.229 40 L CA 1.906 56.757 54.840 0.018 0.000 0.919 40 L CB -0.256 41.811 42.059 0.014 0.000 1.168 40 L HN 0.992 nan 8.230 nan 0.000 0.496 41 G N 2.646 111.450 108.800 0.005 0.000 2.284 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.247 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.247 41 G C 0.725 175.622 174.900 -0.004 0.000 1.012 41 G CA 0.461 45.560 45.100 -0.002 0.000 0.618 41 G HN 0.652 nan 8.290 nan 0.000 0.521 42 K N 0.417 120.818 120.400 0.002 0.000 2.646 42 K HA 0.791 5.111 4.320 -0.000 0.000 0.270 42 K C 0.464 177.058 176.600 -0.010 0.000 1.026 42 K CA -0.034 56.254 56.287 0.002 0.000 1.043 42 K CB 0.969 33.478 32.500 0.014 0.000 1.383 42 K HN 0.612 nan 8.250 nan 0.000 0.513 43 A N 0.580 123.392 122.820 -0.012 0.000 2.435 43 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 43 A C -2.654 174.915 177.584 -0.025 0.000 1.147 43 A CA -1.777 50.233 52.037 -0.045 0.000 0.775 43 A CB 0.819 19.784 19.000 -0.057 0.000 1.340 43 A HN 0.323 nan 8.150 nan 0.000 0.427 44 P HA 0.161 nan 4.420 nan 0.000 0.264 44 P C -0.967 176.409 177.300 0.126 0.000 1.183 44 P CA 0.573 63.646 63.100 -0.046 0.000 0.763 44 P CB 0.218 31.620 31.700 -0.497 0.000 0.807 45 N N 2.037 120.906 118.700 0.282 0.000 2.399 45 N HA 0.265 5.005 4.740 -0.000 0.000 0.284 45 N C -0.850 174.809 175.510 0.248 0.000 1.025 45 N CA -0.653 52.536 53.050 0.231 0.000 0.885 45 N CB 0.694 39.247 38.487 0.109 0.000 1.339 45 N HN 0.270 nan 8.380 nan 0.000 0.487 46 L N 2.891 124.229 121.223 0.191 0.000 2.506 46 L HA 0.099 4.439 4.340 -0.000 0.000 0.281 46 L C 0.223 177.094 176.870 0.001 0.000 1.228 46 L CA 1.109 55.949 54.840 -0.000 0.000 0.850 46 L CB 0.362 42.421 42.059 -0.001 0.000 1.110 46 L HN 0.747 nan 8.230 nan 0.000 0.496 47 L N 4.015 125.224 121.223 -0.023 0.000 2.567 47 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 47 L C -0.471 176.446 176.870 0.077 0.000 1.046 47 L CA -0.061 54.782 54.840 0.006 0.000 1.013 47 L CB 0.502 42.532 42.059 -0.048 0.000 1.944 47 L HN 0.392 nan 8.230 nan 0.000 0.510 48 I N -0.440 120.181 120.570 0.086 0.000 2.769 48 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 48 I C -1.272 174.910 176.117 0.108 0.000 1.128 48 I CA -0.715 60.645 61.300 0.099 0.000 1.031 48 I CB 2.244 40.365 38.000 0.201 0.000 1.235 48 I HN 0.019 nan 8.210 nan 0.000 0.423 49 Y N 1.370 121.691 120.300 0.035 0.000 2.562 49 Y HA 0.599 5.149 4.550 -0.000 0.000 0.345 49 Y C 0.096 176.047 175.900 0.085 0.000 1.045 49 Y CA -1.378 56.731 58.100 0.016 0.000 1.028 49 Y CB 1.600 40.030 38.460 -0.049 0.000 1.297 49 Y HN 0.727 nan 8.280 nan 0.000 0.463 50 D N 1.252 121.809 120.400 0.262 0.000 3.006 50 D HA -0.307 4.333 4.640 -0.000 0.000 0.205 50 D C 1.010 177.369 176.300 0.098 0.000 1.075 50 D CA 1.731 55.830 54.000 0.165 0.000 1.000 50 D CB -0.946 39.926 40.800 0.120 0.000 1.097 50 D HN 1.781 nan 8.370 nan 0.000 0.426 51 A N -1.876 121.000 122.820 0.094 0.000 2.666 51 A HA -0.339 3.981 4.320 -0.000 0.000 0.229 51 A C 1.816 179.525 177.584 0.209 0.000 0.648 51 A CA 2.327 54.479 52.037 0.192 0.000 1.273 51 A CB -1.838 17.319 19.000 0.261 0.000 1.323 51 A HN 0.599 nan 8.150 nan 0.000 0.692 52 S N -0.820 114.935 115.700 0.091 0.000 2.510 52 S HA 0.223 4.693 4.470 -0.000 0.000 0.230 52 S C 0.913 175.484 174.600 -0.049 0.000 1.066 52 S CA 0.834 59.061 58.200 0.046 0.000 0.941 52 S CB 0.017 63.238 63.200 0.036 0.000 0.829 52 S HN 0.837 nan 8.310 nan 0.000 0.530 53 T N 3.931 118.361 114.554 -0.207 0.000 2.902 53 T HA 0.268 4.618 4.350 -0.000 0.000 0.301 53 T C -0.534 173.946 174.700 -0.367 0.000 1.012 53 T CA 0.211 62.075 62.100 -0.393 0.000 1.151 53 T CB 0.088 68.475 68.868 -0.802 0.000 0.946 53 T HN -0.058 nan 8.240 nan 0.000 0.542 54 L N 3.332 124.459 121.223 -0.160 0.000 2.289 54 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 54 L C 0.435 177.339 176.870 0.057 0.000 1.049 54 L CA -0.645 54.183 54.840 -0.019 0.000 0.804 54 L CB 1.188 43.276 42.059 0.048 0.000 1.195 54 L HN 0.518 nan 8.230 nan 0.000 0.428 55 E N 1.450 121.736 120.200 0.143 0.000 2.415 55 E HA 0.002 4.351 4.350 -0.000 0.000 0.260 55 E C -0.423 176.247 176.600 0.118 0.000 1.016 55 E CA 0.197 56.715 56.400 0.196 0.000 0.924 55 E CB 0.332 30.127 29.700 0.158 0.000 0.961 55 E HN 0.518 nan 8.360 nan 0.000 0.459 56 T N 4.674 119.295 114.554 0.113 0.000 2.972 56 T HA 0.340 4.690 4.350 -0.000 0.000 0.245 56 T C 0.781 175.520 174.700 0.065 0.000 0.977 56 T CA 0.835 62.983 62.100 0.079 0.000 1.266 56 T CB -0.434 68.476 68.868 0.070 0.000 0.985 56 T HN 0.611 nan 8.240 nan 0.000 0.605 57 G N 1.429 110.269 108.800 0.066 0.000 4.386 57 G HA2 0.140 4.100 3.960 -0.000 0.000 0.219 57 G HA3 0.140 4.100 3.960 -0.000 0.000 0.219 57 G C 0.043 174.984 174.900 0.070 0.000 0.758 57 G CA -0.051 45.084 45.100 0.060 0.000 0.861 57 G HN 0.827 nan 8.290 nan 0.000 0.642 58 V N -0.014 119.950 119.914 0.082 0.000 2.472 58 V HA 0.843 4.963 4.120 -0.000 0.000 0.290 58 V C -2.043 174.150 176.094 0.164 0.000 1.037 58 V CA -2.295 60.074 62.300 0.114 0.000 0.908 58 V CB 1.104 32.975 31.823 0.080 0.000 0.985 58 V HN 0.000 nan 8.190 nan 0.000 0.454 59 P HA 0.078 nan 4.420 nan 0.000 0.269 59 P C 0.804 178.201 177.300 0.161 0.000 1.205 59 P CA 0.245 63.461 63.100 0.193 0.000 0.780 59 P CB 0.542 32.387 31.700 0.243 0.000 0.858 60 S N 0.432 116.178 115.700 0.077 0.000 2.607 60 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 60 S C 1.657 176.257 174.600 -0.001 0.000 0.969 60 S CA 0.212 58.437 58.200 0.042 0.000 0.927 60 S CB -0.568 62.642 63.200 0.017 0.000 0.772 60 S HN 0.407 nan 8.310 nan 0.000 0.533 61 R N -0.348 120.133 120.500 -0.032 0.000 2.090 61 R HA 0.047 4.386 4.340 -0.000 0.000 0.228 61 R C -0.448 175.701 176.300 -0.252 0.000 1.110 61 R CA 0.746 56.742 56.100 -0.173 0.000 0.973 61 R CB -0.152 29.988 30.300 -0.267 0.000 0.869 61 R HN 0.306 nan 8.270 nan 0.000 0.440 62 F N 1.865 121.764 119.950 -0.085 0.000 2.445 62 F HA 0.194 4.721 4.527 -0.000 0.000 0.359 62 F C 0.321 176.017 175.800 -0.173 0.000 1.101 62 F CA 0.062 57.966 58.000 -0.161 0.000 1.177 62 F CB 1.513 40.553 39.000 0.067 0.000 1.110 62 F HN 0.067 nan 8.300 nan 0.000 0.522 63 S N 2.157 117.735 115.700 -0.204 0.000 2.564 63 S HA 0.935 5.405 4.470 -0.000 0.000 0.274 63 S C -0.685 173.817 174.600 -0.163 0.000 1.124 63 S CA -0.710 57.419 58.200 -0.117 0.000 0.869 63 S CB 1.920 65.054 63.200 -0.111 0.000 1.105 63 S HN 0.894 nan 8.310 nan 0.000 0.472 64 G N -0.000 108.810 108.800 0.017 0.000 2.591 64 G HA2 0.698 4.658 3.960 -0.000 0.000 0.306 64 G HA3 0.698 4.658 3.960 -0.000 0.000 0.306 64 G C -1.121 173.842 174.900 0.106 0.000 1.334 64 G CA -0.570 44.580 45.100 0.085 0.000 0.981 64 G HN 1.205 nan 8.290 nan 0.000 0.491 65 S N -0.183 115.596 115.700 0.132 0.000 2.547 65 S HA 0.911 5.381 4.470 -0.000 0.000 0.270 65 S C -0.513 174.174 174.600 0.144 0.000 1.150 65 S CA 0.263 58.535 58.200 0.120 0.000 0.850 65 S CB 1.702 64.925 63.200 0.038 0.000 1.118 65 S HN 2.284 nan 8.310 nan 0.000 0.461 66 G N 1.277 110.125 108.800 0.079 0.000 2.405 66 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 66 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 66 G C -1.392 173.356 174.900 -0.253 0.000 1.644 66 G CA -0.568 44.466 45.100 -0.109 0.000 0.899 66 G HN 0.827 nan 8.290 nan 0.000 0.667 67 S N 0.873 116.393 115.700 -0.299 0.000 2.592 67 S HA 0.478 4.948 4.470 -0.000 0.000 0.305 67 S C 1.575 175.998 174.600 -0.295 0.000 1.118 67 S CA 0.737 58.799 58.200 -0.231 0.000 1.075 67 S CB 0.691 63.813 63.200 -0.131 0.000 1.107 67 S HN 2.327 nan 8.310 nan 0.000 0.503 68 G N 3.178 111.819 108.800 -0.265 0.000 2.542 68 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.251 68 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.251 68 G C 0.943 175.769 174.900 -0.123 0.000 1.016 68 G CA 1.618 46.639 45.100 -0.133 0.000 0.646 68 G HN 0.606 nan 8.290 nan 0.000 0.553 69 T N -0.732 113.665 114.554 -0.262 0.000 3.177 69 T HA 0.257 4.607 4.350 -0.000 0.000 0.262 69 T C 0.453 175.073 174.700 -0.133 0.000 0.959 69 T CA 0.453 62.497 62.100 -0.094 0.000 0.996 69 T CB 0.662 69.500 68.868 -0.049 0.000 1.185 69 T HN 0.372 nan 8.240 nan 0.000 0.486 70 E N 1.324 121.346 120.200 -0.296 0.000 2.092 70 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 70 E C -1.608 174.823 176.600 -0.281 0.000 0.919 70 E CA -0.331 55.970 56.400 -0.165 0.000 0.760 70 E CB 1.001 30.657 29.700 -0.073 0.000 1.106 70 E HN 0.382 nan 8.360 nan 0.000 0.408 71 Y N 0.741 121.120 120.300 0.130 0.000 2.420 71 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 71 Y C 0.665 176.732 175.900 0.279 0.000 1.094 71 Y CA -0.635 57.593 58.100 0.214 0.000 1.126 71 Y CB 2.121 40.750 38.460 0.281 0.000 1.217 71 Y HN 0.241 nan 8.280 nan 0.000 0.462 72 T N 2.993 117.752 114.554 0.340 0.000 2.876 72 T HA 0.565 4.915 4.350 -0.000 0.000 0.289 72 T C -1.832 172.848 174.700 -0.033 0.000 1.014 72 T CA -0.541 61.648 62.100 0.149 0.000 0.986 72 T CB 0.455 69.343 68.868 0.033 0.000 1.021 72 T HN 0.401 nan 8.240 nan 0.000 0.458 73 F N 2.852 122.442 119.950 -0.599 0.000 2.508 73 F HA 0.734 5.261 4.527 -0.000 0.000 0.325 73 F C -0.372 175.130 175.800 -0.498 0.000 1.090 73 F CA -0.402 57.018 58.000 -0.967 0.000 0.945 73 F CB 2.200 39.891 39.000 -2.181 0.000 1.156 73 F HN 0.498 nan 8.300 nan 0.000 0.463 74 T N 6.993 120.987 114.554 -0.934 0.000 2.881 74 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 74 T C -0.809 173.470 174.700 -0.702 0.000 1.000 74 T CA -0.383 61.351 62.100 -0.610 0.000 0.978 74 T CB 1.178 69.837 68.868 -0.350 0.000 0.997 74 T HN 0.448 nan 8.240 nan 0.000 0.443 75 I N 3.124 123.416 120.570 -0.464 0.000 2.390 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 75 I C 1.560 177.491 176.117 -0.310 0.000 1.016 75 I CA -0.311 60.720 61.300 -0.447 0.000 1.151 75 I CB 1.618 39.432 38.000 -0.311 0.000 1.293 75 I HN 0.792 nan 8.210 nan 0.000 0.458 76 S N 3.493 119.015 115.700 -0.297 0.000 2.382 76 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 76 S C 0.735 175.231 174.600 -0.173 0.000 1.027 76 S CA 0.722 58.801 58.200 -0.200 0.000 0.991 76 S CB 0.042 63.140 63.200 -0.169 0.000 0.823 76 S HN 0.525 nan 8.310 nan 0.000 0.469 77 S N 1.088 116.662 115.700 -0.209 0.000 2.620 77 S HA 0.434 4.904 4.470 -0.000 0.000 0.244 77 S C -0.710 173.785 174.600 -0.174 0.000 1.192 77 S CA -0.675 57.430 58.200 -0.158 0.000 1.148 77 S CB 1.088 64.215 63.200 -0.123 0.000 1.106 77 S HN 0.450 nan 8.310 nan 0.000 0.474 78 L N 3.889 125.029 121.223 -0.139 0.000 2.578 78 L HA 0.062 4.402 4.340 -0.000 0.000 0.279 78 L C 0.023 176.843 176.870 -0.084 0.000 1.227 78 L CA 0.573 55.346 54.840 -0.113 0.000 0.900 78 L CB 0.285 42.303 42.059 -0.067 0.000 1.144 78 L HN 0.545 nan 8.230 nan 0.000 0.496 79 Q N 5.568 125.327 119.800 -0.069 0.000 2.347 79 Q HA 0.284 4.624 4.340 -0.000 0.000 0.271 79 Q C -1.857 174.136 176.000 -0.012 0.000 1.064 79 Q CA -1.953 53.828 55.803 -0.037 0.000 0.800 79 Q CB 1.640 30.358 28.738 -0.033 0.000 1.304 79 Q HN 0.377 nan 8.270 nan 0.000 0.438 80 P HA -0.283 nan 4.420 nan 0.000 0.221 80 P C 0.536 177.846 177.300 0.018 0.000 1.153 80 P CA 1.657 64.759 63.100 0.003 0.000 0.858 80 P CB 0.400 32.102 31.700 0.003 0.000 0.783 81 E N -0.387 119.832 120.200 0.032 0.000 2.153 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 81 E C 1.296 177.945 176.600 0.082 0.000 0.988 81 E CA 0.910 57.343 56.400 0.056 0.000 0.811 81 E CB -0.507 29.237 29.700 0.073 0.000 0.746 81 E HN 0.299 nan 8.360 nan 0.000 0.466 82 D N 0.509 120.964 120.400 0.091 0.000 2.392 82 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 82 D C 0.062 176.388 176.300 0.043 0.000 1.003 82 D CA 0.490 54.570 54.000 0.133 0.000 0.917 82 D CB -0.200 40.661 40.800 0.101 0.000 0.890 82 D HN 0.200 nan 8.370 nan 0.000 0.532 83 I N 0.874 121.454 120.570 0.016 0.000 2.578 83 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 83 I C 0.795 176.898 176.117 -0.024 0.000 1.126 83 I CA -0.060 61.229 61.300 -0.019 0.000 1.380 83 I CB 0.209 38.204 38.000 -0.007 0.000 1.408 83 I HN -0.070 nan 8.210 nan 0.000 0.532 84 A N 4.724 127.499 122.820 -0.075 0.000 4.028 84 A HA 0.781 5.101 4.320 -0.000 0.000 0.281 84 A C -0.760 176.745 177.584 -0.133 0.000 1.061 84 A CA -0.507 51.489 52.037 -0.068 0.000 0.580 84 A CB 1.303 20.282 19.000 -0.035 0.000 1.662 84 A HN 0.393 nan 8.150 nan 0.000 0.781 85 T N 1.012 115.502 114.554 -0.108 0.000 2.921 85 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 85 T C -1.832 172.819 174.700 -0.082 0.000 1.013 85 T CA -0.138 61.871 62.100 -0.151 0.000 0.990 85 T CB 0.887 69.681 68.868 -0.124 0.000 1.023 85 T HN 0.736 nan 8.240 nan 0.000 0.447 86 Y N 1.072 121.292 120.300 -0.133 0.000 2.409 86 Y HA 0.805 5.355 4.550 -0.000 0.000 0.339 86 Y C -1.173 174.612 175.900 -0.192 0.000 1.033 86 Y CA -2.597 55.485 58.100 -0.031 0.000 1.094 86 Y CB 0.268 38.791 38.460 0.106 0.000 1.210 86 Y HN 0.501 nan 8.280 nan 0.000 0.456 87 Y N 1.605 122.136 120.300 0.385 0.000 2.409 87 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 87 Y C 0.026 175.987 175.900 0.103 0.000 0.973 87 Y CA -1.415 56.849 58.100 0.273 0.000 1.064 87 Y CB 1.865 40.498 38.460 0.289 0.000 1.207 87 Y HN 1.032 nan 8.280 nan 0.000 0.452 88 c N 2.978 121.529 118.600 -0.081 0.000 2.341 88 c HA 0.849 5.419 4.570 -0.000 0.000 0.338 88 c C -0.612 173.326 174.090 -0.252 0.000 1.257 88 c CA -0.519 55.374 56.329 -0.727 0.000 1.883 88 c CB 0.506 42.148 42.510 -1.446 0.000 2.334 88 c HN 0.961 nan 8.230 nan 0.000 0.524 89 Q N 3.418 122.999 119.800 -0.364 0.000 2.285 89 Q HA 0.433 4.773 4.340 -0.000 0.000 0.269 89 Q C -0.971 174.806 176.000 -0.371 0.000 1.030 89 Q CA -0.249 55.310 55.803 -0.407 0.000 0.788 89 Q CB 1.630 29.869 28.738 -0.831 0.000 1.266 89 Q HN 0.914 nan 8.270 nan 0.000 0.438 90 Q N 3.746 123.366 119.800 -0.301 0.000 2.259 90 Q HA 0.114 4.454 4.340 -0.000 0.000 0.249 90 Q C -1.386 174.456 176.000 -0.264 0.000 0.914 90 Q CA -0.228 55.424 55.803 -0.252 0.000 0.904 90 Q CB 0.770 29.395 28.738 -0.187 0.000 1.213 90 Q HN 0.929 nan 8.270 nan 0.000 0.428 91 Y N 1.367 121.365 120.300 -0.504 0.000 2.666 91 Y HA 0.335 4.885 4.550 -0.000 0.000 0.264 91 Y C 0.024 175.636 175.900 -0.480 0.000 1.054 91 Y CA -0.639 56.846 58.100 -1.025 0.000 1.121 91 Y CB 0.165 37.826 38.460 -1.333 0.000 1.190 91 Y HN 0.651 nan 8.280 nan 0.000 0.587 92 D N 0.586 120.855 120.400 -0.218 0.000 2.323 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.209 92 D C -0.544 175.801 176.300 0.076 0.000 0.973 92 D CA 1.068 55.059 54.000 -0.014 0.000 0.874 92 D CB 0.445 41.155 40.800 -0.150 0.000 0.930 92 D HN 0.461 nan 8.370 nan 0.000 0.521 93 D N -1.059 119.426 120.400 0.141 0.000 2.836 93 D HA 0.277 4.917 4.640 -0.000 0.000 0.215 93 D C -1.546 174.959 176.300 0.340 0.000 1.255 93 D CA -0.515 53.613 54.000 0.214 0.000 0.822 93 D CB 1.435 42.294 40.800 0.099 0.000 1.656 93 D HN -0.073 nan 8.370 nan 0.000 0.511 94 L N 3.215 124.581 121.223 0.239 0.000 2.375 94 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 94 L C -1.613 175.286 176.870 0.048 0.000 1.107 94 L CA -1.277 53.599 54.840 0.060 0.000 0.806 94 L CB 0.891 42.842 42.059 -0.179 0.000 1.146 94 L HN 0.343 nan 8.230 nan 0.000 0.447 95 P HA -0.002 nan 4.420 nan 0.000 0.271 95 P C -1.375 176.018 177.300 0.156 0.000 1.216 95 P CA -0.219 62.890 63.100 0.015 0.000 0.776 95 P CB 0.348 32.060 31.700 0.020 0.000 0.881 96 Y N 1.474 121.764 120.300 -0.016 0.000 2.584 96 Y HA 0.098 4.648 4.550 -0.000 0.000 0.351 96 Y C 1.374 177.208 175.900 -0.111 0.000 1.030 96 Y CA -0.743 57.316 58.100 -0.068 0.000 1.332 96 Y CB -0.667 37.730 38.460 -0.104 0.000 1.148 96 Y HN 0.265 nan 8.280 nan 0.000 0.528 97 T N 1.816 116.405 114.554 0.058 0.000 2.749 97 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 97 T C -0.115 174.564 174.700 -0.035 0.000 0.936 97 T CA -0.549 61.579 62.100 0.047 0.000 1.060 97 T CB 0.164 69.070 68.868 0.063 0.000 0.904 97 T HN 0.157 nan 8.240 nan 0.000 0.500 98 F N 1.571 121.537 119.950 0.027 0.000 2.368 98 F HA 0.626 5.153 4.527 0.000 0.000 0.315 98 F C 1.443 177.265 175.800 0.037 0.000 1.145 98 F CA -0.180 57.835 58.000 0.025 0.000 1.095 98 F CB 0.673 39.672 39.000 -0.001 0.000 1.286 98 F HN 0.894 nan 8.300 nan 0.000 0.530 99 G N -0.371 108.600 108.800 0.285 0.000 2.521 99 G HA2 0.353 4.313 3.960 -0.000 0.000 0.323 99 G HA3 0.353 4.313 3.960 -0.000 0.000 0.323 99 G C -0.043 175.024 174.900 0.278 0.000 1.211 99 G CA -0.468 44.746 45.100 0.191 0.000 0.979 99 G HN 0.523 nan 8.290 nan 0.000 0.490 100 Q N -0.451 119.471 119.800 0.202 0.000 2.248 100 Q HA 0.209 4.549 4.340 -0.000 0.000 0.208 100 Q C 1.400 177.541 176.000 0.235 0.000 0.984 100 Q CA 1.402 57.325 55.803 0.201 0.000 0.875 100 Q CB -0.507 28.310 28.738 0.133 0.000 0.910 100 Q HN 1.414 nan 8.270 nan 0.000 0.433 101 G N -1.260 107.628 108.800 0.148 0.000 2.712 101 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 101 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 101 G C -0.726 174.158 174.900 -0.027 0.000 1.181 101 G CA -0.472 44.514 45.100 -0.189 0.000 0.762 101 G HN 0.018 nan 8.290 nan 0.000 0.641 102 T N 2.496 117.082 114.554 0.053 0.000 2.892 102 T HA 0.513 4.863 4.350 -0.000 0.000 0.311 102 T C -0.091 174.713 174.700 0.173 0.000 1.033 102 T CA -0.713 61.534 62.100 0.246 0.000 0.991 102 T CB 1.238 70.392 68.868 0.476 0.000 0.981 102 T HN 0.591 nan 8.240 nan 0.000 0.457 103 K N 2.514 122.945 120.400 0.052 0.000 2.292 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.290 103 K C 0.037 176.618 176.600 -0.032 0.000 1.083 103 K CA -0.539 55.731 56.287 -0.028 0.000 0.918 103 K CB 0.590 33.087 32.500 -0.006 0.000 1.089 103 K HN 0.474 nan 8.250 nan 0.000 0.473 104 V N 2.431 122.254 119.914 -0.151 0.000 2.465 104 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 104 V C -0.465 175.587 176.094 -0.071 0.000 1.045 104 V CA -0.047 62.187 62.300 -0.110 0.000 0.938 104 V CB 0.781 32.468 31.823 -0.228 0.000 0.986 104 V HN 0.781 nan 8.190 nan 0.000 0.467 105 E N 4.827 125.011 120.200 -0.026 0.000 2.423 105 E HA 0.492 4.842 4.350 -0.000 0.000 0.269 105 E C -1.061 175.533 176.600 -0.011 0.000 0.948 105 E CA -1.012 55.377 56.400 -0.018 0.000 0.802 105 E CB 3.058 32.753 29.700 -0.007 0.000 1.339 105 E HN 0.794 nan 8.360 nan 0.000 0.445 106 I N 1.235 121.800 120.570 -0.008 0.000 2.321 106 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 106 I C -0.832 175.283 176.117 -0.003 0.000 0.998 106 I CA 0.175 61.471 61.300 -0.006 0.000 1.227 106 I CB -0.121 37.875 38.000 -0.006 0.000 1.368 106 I HN 0.433 nan 8.210 nan 0.000 0.466 107 K N 0.000 120.398 120.400 -0.003 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 107 K CB 0.000 32.501 32.500 0.001 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543