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 3buk_1_B DATA FIRST_RESID 5 DATA SEQUENCE KSHRGEYSVc DSESLWVTDK SSAIDIRGHQ VTVLGEIKTG NSPVKQYFYE DATA SEQUENCE TRcKEARPVK NGcRGIDDKH WNSQcKTSQT YVRALTSENN KLVGWRWIRI DATA SEQUENCE DTScVcALSR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.629 176.600 0.048 0.000 0.988 5 K CA 0.000 56.312 56.287 0.041 0.000 0.838 5 K CB 0.000 32.518 32.500 0.030 0.000 1.064 6 S N -0.278 115.450 115.700 0.047 0.000 3.339 6 S HA 0.729 5.198 4.470 -0.002 0.000 0.221 6 S C -0.118 174.550 174.600 0.114 0.000 1.059 6 S CA 0.292 58.533 58.200 0.068 0.000 1.365 6 S CB 0.441 63.668 63.200 0.044 0.000 1.065 6 S HN 1.230 nan 8.310 nan 0.000 0.618 7 H N -0.334 118.715 119.070 -0.035 0.000 2.935 7 H HA 0.556 5.111 4.556 -0.002 0.000 0.297 7 H C -0.476 174.805 175.328 -0.078 0.000 1.423 7 H CA -0.409 55.596 56.048 -0.070 0.000 1.161 7 H CB 1.393 31.108 29.762 -0.079 0.000 1.841 7 H HN 0.490 nan 8.280 nan 0.000 0.506 8 R N 0.985 120.907 120.500 -0.963 0.000 5.324 8 R HA 0.287 4.626 4.340 -0.002 0.000 0.103 8 R C 1.163 177.016 176.300 -0.745 0.000 0.980 8 R CA 1.205 56.790 56.100 -0.858 0.000 0.877 8 R CB -0.224 29.862 30.300 -0.355 0.000 1.354 8 R HN 0.637 nan 8.270 nan 0.000 0.391 9 G N 1.049 109.612 108.800 -0.394 0.000 3.575 9 G HA2 0.226 4.185 3.960 -0.002 0.000 0.273 9 G HA3 0.226 4.185 3.960 -0.002 0.000 0.273 9 G C -0.737 173.958 174.900 -0.341 0.000 1.053 9 G CA -0.084 44.864 45.100 -0.253 0.000 0.803 9 G HN 0.401 nan 8.290 nan 0.000 0.528 10 E N -0.294 119.669 120.200 -0.394 0.000 2.336 10 E HA 0.699 5.048 4.350 -0.002 0.000 0.267 10 E C -1.611 174.678 176.600 -0.519 0.000 0.906 10 E CA -1.143 55.018 56.400 -0.398 0.000 0.781 10 E CB 1.672 31.296 29.700 -0.127 0.000 1.261 10 E HN 0.147 nan 8.360 nan 0.000 0.436 11 Y N -0.150 120.208 120.300 0.096 0.000 2.536 11 Y HA 0.441 4.990 4.550 -0.002 0.000 0.347 11 Y C -0.073 175.846 175.900 0.032 0.000 1.000 11 Y CA -1.232 56.901 58.100 0.054 0.000 1.051 11 Y CB 2.221 40.697 38.460 0.026 0.000 1.259 11 Y HN 0.451 nan 8.280 nan 0.000 0.468 12 S N 0.549 116.346 115.700 0.161 0.000 2.617 12 S HA 0.181 4.650 4.470 -0.002 0.000 0.269 12 S C 1.200 175.847 174.600 0.079 0.000 1.292 12 S CA -0.432 57.822 58.200 0.090 0.000 1.010 12 S CB 1.437 64.669 63.200 0.055 0.000 0.944 12 S HN 0.706 nan 8.310 nan 0.000 0.536 13 V N -1.435 118.506 119.914 0.044 0.000 2.488 13 V HA 0.127 4.246 4.120 -0.002 0.000 0.246 13 V C 0.547 176.647 176.094 0.010 0.000 1.046 13 V CA 0.661 62.975 62.300 0.023 0.000 1.053 13 V CB -0.723 31.102 31.823 0.004 0.000 0.679 13 V HN 0.763 nan 8.190 nan 0.000 0.458 14 c N 1.048 119.653 118.600 0.007 0.000 2.563 14 c HA 0.665 5.234 4.570 -0.002 0.000 0.314 14 c C -0.722 173.369 174.090 0.003 0.000 1.199 14 c CA -0.781 55.547 56.329 -0.001 0.000 1.564 14 c CB 1.361 43.864 42.510 -0.011 0.000 2.173 14 c HN 0.529 nan 8.230 nan 0.000 0.485 15 D N 1.712 122.111 120.400 -0.002 0.000 2.168 15 D HA 0.527 5.166 4.640 -0.002 0.000 0.246 15 D C -0.264 176.028 176.300 -0.013 0.000 1.050 15 D CA 0.347 54.345 54.000 -0.003 0.000 0.857 15 D CB 1.897 42.696 40.800 -0.003 0.000 1.169 15 D HN 0.713 nan 8.370 nan 0.000 0.453 16 S N 0.729 116.420 115.700 -0.015 0.000 2.600 16 S HA 0.737 5.206 4.470 -0.002 0.000 0.300 16 S C -0.515 174.062 174.600 -0.037 0.000 1.087 16 S CA -0.937 57.245 58.200 -0.030 0.000 0.965 16 S CB 2.427 65.607 63.200 -0.034 0.000 1.089 16 S HN 0.455 nan 8.310 nan 0.000 0.496 17 E N 0.499 120.664 120.200 -0.059 0.000 2.288 17 E HA 0.699 5.048 4.350 -0.002 0.000 0.268 17 E C -1.203 175.315 176.600 -0.137 0.000 0.885 17 E CA -0.987 55.370 56.400 -0.072 0.000 0.767 17 E CB 1.864 31.530 29.700 -0.056 0.000 1.220 17 E HN 0.442 nan 8.360 nan 0.000 0.427 18 S N 1.235 116.834 115.700 -0.168 0.000 2.638 18 S HA 0.776 5.245 4.470 -0.002 0.000 0.298 18 S C -0.436 173.962 174.600 -0.338 0.000 1.111 18 S CA -0.832 57.153 58.200 -0.359 0.000 1.027 18 S CB 0.834 63.801 63.200 -0.389 0.000 1.064 18 S HN 0.564 nan 8.310 nan 0.000 0.525 19 L N -1.814 119.089 121.223 -0.533 0.000 2.869 19 L HA 0.693 5.032 4.340 -0.002 0.000 0.265 19 L C -2.364 174.242 176.870 -0.441 0.000 1.011 19 L CA -1.181 53.455 54.840 -0.339 0.000 0.913 19 L CB 1.071 43.058 42.059 -0.120 0.000 1.490 19 L HN 0.676 nan 8.230 nan 0.000 0.410 20 W N 1.271 122.622 121.300 0.086 0.000 2.361 20 W HA 0.693 5.352 4.660 -0.002 0.000 0.309 20 W C -0.604 175.996 176.519 0.135 0.000 1.122 20 W CA -0.638 56.810 57.345 0.172 0.000 1.208 20 W CB 1.922 31.458 29.460 0.126 0.000 1.246 20 W HN 0.198 nan 8.180 nan 0.000 0.490 21 V N 3.553 123.716 119.914 0.415 0.000 2.334 21 V HA 0.205 4.323 4.120 -0.002 0.000 0.281 21 V C 0.647 176.965 176.094 0.373 0.000 1.016 21 V CA -0.477 62.007 62.300 0.307 0.000 0.832 21 V CB 1.207 33.179 31.823 0.248 0.000 0.999 21 V HN 0.766 nan 8.190 nan 0.000 0.439 22 T N -1.286 113.416 114.554 0.247 0.000 3.023 22 T HA 0.063 4.412 4.350 -0.002 0.000 0.253 22 T C 0.649 175.453 174.700 0.174 0.000 1.038 22 T CA 0.479 62.701 62.100 0.204 0.000 0.962 22 T CB 0.026 68.935 68.868 0.068 0.000 1.018 22 T HN 0.673 nan 8.240 nan 0.000 0.521 23 D N 0.265 120.762 120.400 0.161 0.000 2.535 23 D HA 0.135 4.774 4.640 -0.002 0.000 0.229 23 D C 0.220 176.589 176.300 0.115 0.000 1.238 23 D CA -0.534 53.535 54.000 0.115 0.000 0.824 23 D CB -0.221 40.626 40.800 0.078 0.000 1.045 23 D HN 0.335 nan 8.370 nan 0.000 0.500 24 K N 1.049 121.547 120.400 0.164 0.000 2.412 24 K HA 0.138 4.457 4.320 -0.002 0.000 0.284 24 K C 0.845 177.508 176.600 0.105 0.000 1.046 24 K CA 0.281 56.639 56.287 0.119 0.000 0.999 24 K CB 0.584 33.161 32.500 0.128 0.000 0.941 24 K HN 0.036 nan 8.250 nan 0.000 0.474 25 S N 1.191 116.925 115.700 0.057 0.000 2.554 25 S HA 0.076 4.545 4.470 -0.002 0.000 0.227 25 S C 0.086 174.702 174.600 0.026 0.000 1.050 25 S CA 0.074 58.302 58.200 0.046 0.000 0.927 25 S CB 0.192 63.413 63.200 0.036 0.000 0.859 25 S HN 0.585 nan 8.310 nan 0.000 0.494 26 S N 0.246 115.953 115.700 0.011 0.000 2.564 26 S HA 0.912 5.381 4.470 -0.002 0.000 0.274 26 S C -0.766 173.826 174.600 -0.014 0.000 1.124 26 S CA -0.347 57.855 58.200 0.003 0.000 0.869 26 S CB 1.682 64.886 63.200 0.007 0.000 1.105 26 S HN 1.112 nan 8.310 nan 0.000 0.472 27 A N 1.381 124.196 122.820 -0.009 0.000 2.593 27 A HA 0.767 5.086 4.320 -0.002 0.000 0.290 27 A C -1.533 176.065 177.584 0.024 0.000 1.126 27 A CA -0.843 51.185 52.037 -0.016 0.000 0.695 27 A CB 0.939 19.904 19.000 -0.058 0.000 1.290 27 A HN 0.754 nan 8.150 nan 0.000 0.414 28 I N 2.879 123.474 120.570 0.042 0.000 2.304 28 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 28 I C -0.037 176.161 176.117 0.136 0.000 1.018 28 I CA -0.324 61.027 61.300 0.085 0.000 1.260 28 I CB 0.393 38.441 38.000 0.080 0.000 1.390 28 I HN 0.862 nan 8.210 nan 0.000 0.475 29 D N 5.449 125.931 120.400 0.137 0.000 2.447 29 D HA 0.064 4.703 4.640 -0.002 0.000 0.265 29 D C 1.199 177.594 176.300 0.159 0.000 1.250 29 D CA -0.420 53.669 54.000 0.148 0.000 1.046 29 D CB 1.118 41.969 40.800 0.084 0.000 1.095 29 D HN 0.467 nan 8.370 nan 0.000 0.555 30 I N -0.871 119.731 120.570 0.054 0.000 2.493 30 I HA -0.148 4.021 4.170 -0.002 0.000 0.254 30 I C 1.467 177.571 176.117 -0.022 0.000 1.160 30 I CA 0.697 61.928 61.300 -0.115 0.000 1.445 30 I CB 0.075 37.813 38.000 -0.437 0.000 1.086 30 I HN 0.110 nan 8.210 nan 0.000 0.433 31 R N 1.260 121.749 120.500 -0.020 0.000 2.346 31 R HA 0.207 4.546 4.340 -0.002 0.000 0.225 31 R C 1.245 177.626 176.300 0.134 0.000 0.987 31 R CA 0.522 56.607 56.100 -0.025 0.000 1.106 31 R CB -1.128 29.038 30.300 -0.223 0.000 1.090 31 R HN 0.479 nan 8.270 nan 0.000 0.502 32 G N 1.274 110.172 108.800 0.164 0.000 2.203 32 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.263 32 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.263 32 G C -0.053 175.024 174.900 0.295 0.000 1.012 32 G CA 0.468 45.693 45.100 0.207 0.000 0.749 32 G HN 0.553 nan 8.290 nan 0.000 0.512 33 H N -0.876 118.218 119.070 0.041 0.000 2.496 33 H HA 0.480 5.035 4.556 -0.002 0.000 0.342 33 H C 0.356 175.702 175.328 0.030 0.000 1.170 33 H CA -0.710 55.356 56.048 0.030 0.000 1.274 33 H CB 1.114 30.891 29.762 0.025 0.000 1.538 33 H HN 0.258 nan 8.280 nan 0.000 0.542 34 Q N 2.206 122.083 119.800 0.128 0.000 2.295 34 Q HA 0.292 4.631 4.340 -0.002 0.000 0.259 34 Q C -0.904 175.141 176.000 0.076 0.000 0.976 34 Q CA -0.527 55.321 55.803 0.075 0.000 0.923 34 Q CB 0.624 29.383 28.738 0.034 0.000 1.185 34 Q HN 0.451 nan 8.270 nan 0.000 0.410 35 V N 0.689 120.637 119.914 0.056 0.000 3.074 35 V HA 0.714 4.833 4.120 -0.002 0.000 0.314 35 V C -0.445 175.660 176.094 0.018 0.000 1.117 35 V CA -0.789 61.533 62.300 0.037 0.000 1.014 35 V CB 2.205 34.047 31.823 0.032 0.000 1.057 35 V HN 0.707 nan 8.190 nan 0.000 0.438 36 T N 2.035 116.593 114.554 0.007 0.000 2.837 36 T HA 0.596 4.945 4.350 -0.002 0.000 0.285 36 T C -0.272 174.426 174.700 -0.003 0.000 0.984 36 T CA -0.270 61.831 62.100 0.003 0.000 1.049 36 T CB 1.357 70.225 68.868 -0.001 0.000 0.947 36 T HN 0.726 nan 8.240 nan 0.000 0.472 37 V N 4.861 124.783 119.914 0.014 0.000 2.333 37 V HA 0.246 4.365 4.120 -0.002 0.000 0.274 37 V C 0.159 176.273 176.094 0.032 0.000 1.028 37 V CA -0.856 61.465 62.300 0.036 0.000 0.851 37 V CB 0.605 32.483 31.823 0.093 0.000 1.000 37 V HN 0.671 nan 8.190 nan 0.000 0.456 38 L N 3.884 125.096 121.223 -0.018 0.000 2.506 38 L HA 0.209 4.548 4.340 -0.002 0.000 0.281 38 L C 1.744 178.617 176.870 0.004 0.000 1.228 38 L CA 1.270 56.090 54.840 -0.032 0.000 0.850 38 L CB 0.420 42.423 42.059 -0.095 0.000 1.110 38 L HN 0.705 nan 8.230 nan 0.000 0.496 39 G N 1.368 110.174 108.800 0.009 0.000 2.511 39 G HA2 0.007 3.966 3.960 -0.002 0.000 0.217 39 G HA3 0.007 3.966 3.960 -0.002 0.000 0.217 39 G C 0.293 175.200 174.900 0.013 0.000 1.133 39 G CA 0.460 45.578 45.100 0.030 0.000 0.792 39 G HN 0.719 nan 8.290 nan 0.000 0.539 40 E N -1.265 118.923 120.200 -0.020 0.000 2.459 40 E HA 0.634 4.983 4.350 -0.002 0.000 0.275 40 E C -1.647 174.913 176.600 -0.067 0.000 0.987 40 E CA -1.110 55.272 56.400 -0.030 0.000 0.828 40 E CB 1.390 31.084 29.700 -0.009 0.000 1.428 40 E HN 0.013 nan 8.360 nan 0.000 0.457 41 I N 1.080 121.621 120.570 -0.048 0.000 2.439 41 I HA 0.282 4.450 4.170 -0.002 0.000 0.283 41 I C -0.868 175.246 176.117 -0.005 0.000 1.023 41 I CA -1.154 60.120 61.300 -0.045 0.000 1.100 41 I CB 1.630 39.630 38.000 -0.000 0.000 1.238 41 I HN 0.283 nan 8.210 nan 0.000 0.445 42 K N 3.366 123.761 120.400 -0.009 0.000 2.484 42 K HA 0.211 4.529 4.320 -0.002 0.000 0.280 42 K C 0.228 176.847 176.600 0.031 0.000 1.013 42 K CA 0.476 56.768 56.287 0.008 0.000 1.029 42 K CB 0.556 33.057 32.500 0.002 0.000 0.902 42 K HN 0.534 nan 8.250 nan 0.000 0.481 43 T N 0.793 115.363 114.554 0.025 0.000 2.675 43 T HA 0.401 4.750 4.350 -0.002 0.000 0.241 43 T C 1.466 176.178 174.700 0.021 0.000 0.949 43 T CA -0.051 62.066 62.100 0.030 0.000 1.077 43 T CB 0.391 69.274 68.868 0.025 0.000 1.797 43 T HN 0.583 nan 8.240 nan 0.000 0.551 44 G N 0.883 109.693 108.800 0.015 0.000 2.739 44 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.216 44 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.216 44 G C 0.511 175.417 174.900 0.009 0.000 1.298 44 G CA 1.065 46.171 45.100 0.010 0.000 0.804 44 G HN 0.712 nan 8.290 nan 0.000 0.623 45 N N -1.406 117.298 118.700 0.007 0.000 3.409 45 N HA 0.056 4.794 4.740 -0.002 0.000 0.169 45 N C -1.764 173.748 175.510 0.004 0.000 1.443 45 N CA -0.080 52.974 53.050 0.006 0.000 0.933 45 N CB 0.420 38.910 38.487 0.005 0.000 1.669 45 N HN 0.238 nan 8.380 nan 0.000 0.640 46 S N 2.022 117.725 115.700 0.004 0.000 2.449 46 S HA 0.592 5.061 4.470 -0.002 0.000 0.310 46 S C -2.484 172.119 174.600 0.006 0.000 1.096 46 S CA -1.202 56.999 58.200 0.003 0.000 1.095 46 S CB 1.169 64.370 63.200 0.001 0.000 1.007 46 S HN 0.257 nan 8.310 nan 0.000 0.474 47 P HA 0.175 nan 4.420 nan 0.000 0.275 47 P C -0.385 176.921 177.300 0.010 0.000 1.227 47 P CA -0.384 62.720 63.100 0.006 0.000 0.781 47 P CB 0.743 32.444 31.700 0.002 0.000 0.906 48 V N 1.193 121.113 119.914 0.011 0.000 2.532 48 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 48 V C 0.079 176.183 176.094 0.018 0.000 1.041 48 V CA -0.874 61.436 62.300 0.016 0.000 0.926 48 V CB 1.174 33.001 31.823 0.007 0.000 0.992 48 V HN 0.319 nan 8.190 nan 0.000 0.457 49 K N 3.489 123.925 120.400 0.061 0.000 2.270 49 K HA 0.227 4.546 4.320 -0.002 0.000 0.276 49 K C -0.246 176.380 176.600 0.043 0.000 1.023 49 K CA -0.054 56.293 56.287 0.100 0.000 0.955 49 K CB 1.087 33.702 32.500 0.192 0.000 0.975 49 K HN 0.911 nan 8.250 nan 0.000 0.471 50 Q N 3.387 123.182 119.800 -0.008 0.000 2.296 50 Q HA 0.198 4.537 4.340 -0.002 0.000 0.257 50 Q C -1.461 174.477 176.000 -0.104 0.000 0.942 50 Q CA -0.382 55.308 55.803 -0.189 0.000 0.939 50 Q CB 0.472 29.110 28.738 -0.166 0.000 1.198 50 Q HN 0.491 nan 8.270 nan 0.000 0.429 51 Y N 1.241 121.319 120.300 -0.370 0.000 2.705 51 Y HA 0.723 5.273 4.550 -0.001 0.000 0.332 51 Y C -1.771 173.832 175.900 -0.495 0.000 1.221 51 Y CA -1.611 56.335 58.100 -0.256 0.000 1.059 51 Y CB 1.063 39.547 38.460 0.039 0.000 1.298 51 Y HN 0.355 nan 8.280 nan 0.000 0.459 52 F N 0.536 120.740 119.950 0.422 0.000 2.563 52 F HA 0.446 4.972 4.527 -0.002 0.000 0.316 52 F C -1.163 174.844 175.800 0.344 0.000 1.076 52 F CA -1.124 57.055 58.000 0.298 0.000 0.921 52 F CB 1.799 40.897 39.000 0.164 0.000 1.209 52 F HN 0.560 nan 8.300 nan 0.000 0.462 53 Y N 2.609 123.047 120.300 0.229 0.000 2.404 53 Y HA 0.447 4.996 4.550 -0.002 0.000 0.344 53 Y C -0.538 175.299 175.900 -0.105 0.000 0.970 53 Y CA -0.452 57.527 58.100 -0.202 0.000 1.180 53 Y CB 0.470 38.698 38.460 -0.386 0.000 1.138 53 Y HN 0.581 nan 8.280 nan 0.000 0.510 54 E N 3.068 122.939 120.200 -0.548 0.000 2.256 54 E HA 0.390 4.739 4.350 -0.002 0.000 0.267 54 E C -1.025 175.256 176.600 -0.531 0.000 0.892 54 E CA -1.017 55.158 56.400 -0.375 0.000 0.775 54 E CB 2.163 31.759 29.700 -0.174 0.000 1.207 54 E HN 0.565 nan 8.360 nan 0.000 0.420 55 T N 1.482 115.834 114.554 -0.336 0.000 2.886 55 T HA 0.646 4.995 4.350 -0.002 0.000 0.292 55 T C -0.957 173.650 174.700 -0.154 0.000 1.012 55 T CA -0.812 61.125 62.100 -0.271 0.000 0.982 55 T CB 0.904 69.617 68.868 -0.257 0.000 1.018 55 T HN 0.602 nan 8.240 nan 0.000 0.451 56 R N 1.896 122.320 120.500 -0.127 0.000 2.905 56 R HA 0.797 5.136 4.340 -0.002 0.000 0.260 56 R C -0.694 175.567 176.300 -0.066 0.000 1.086 56 R CA -0.996 55.053 56.100 -0.086 0.000 0.978 56 R CB 0.222 30.475 30.300 -0.077 0.000 1.215 56 R HN 0.578 nan 8.270 nan 0.000 0.480 57 c N 2.171 120.741 118.600 -0.050 0.000 2.642 57 c HA 0.065 4.634 4.570 -0.002 0.000 0.420 57 c C 1.830 175.899 174.090 -0.035 0.000 1.349 57 c CA -0.163 56.143 56.329 -0.038 0.000 1.821 57 c CB 0.030 42.521 42.510 -0.031 0.000 2.637 57 c HN 0.776 nan 8.230 nan 0.000 0.605 58 K N 1.649 122.032 120.400 -0.029 0.000 2.032 58 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 58 K C 1.105 177.693 176.600 -0.020 0.000 1.048 58 K CA 1.614 57.887 56.287 -0.024 0.000 0.927 58 K CB 0.163 32.653 32.500 -0.018 0.000 0.712 58 K HN 0.901 nan 8.250 nan 0.000 0.441 59 E N -2.510 117.679 120.200 -0.018 0.000 2.442 59 E HA 0.353 4.701 4.350 -0.002 0.000 0.271 59 E C -0.181 176.410 176.600 -0.015 0.000 1.002 59 E CA -0.274 56.117 56.400 -0.015 0.000 0.864 59 E CB 1.159 30.851 29.700 -0.013 0.000 1.573 59 E HN -0.110 nan 8.360 nan 0.000 0.456 60 A N 0.074 122.886 122.820 -0.013 0.000 2.095 60 A HA 0.138 4.457 4.320 -0.002 0.000 0.212 60 A C 0.803 178.382 177.584 -0.009 0.000 1.162 60 A CA 0.118 52.148 52.037 -0.011 0.000 0.753 60 A CB 0.071 19.066 19.000 -0.010 0.000 0.840 60 A HN 0.328 nan 8.150 nan 0.000 0.468 61 R N -0.308 120.187 120.500 -0.008 0.000 2.629 61 R HA 0.228 4.567 4.340 -0.002 0.000 0.277 61 R C -2.506 173.789 176.300 -0.009 0.000 1.637 61 R CA -1.487 54.609 56.100 -0.007 0.000 1.663 61 R CB 0.329 30.626 30.300 -0.005 0.000 1.228 61 R HN 0.143 nan 8.270 nan 0.000 0.632 62 P HA -0.180 nan 4.420 nan 0.000 0.216 62 P C 0.872 178.163 177.300 -0.016 0.000 1.154 62 P CA 1.301 64.393 63.100 -0.012 0.000 0.865 62 P CB 0.233 31.926 31.700 -0.011 0.000 0.789 63 V N -8.027 111.878 119.914 -0.016 0.000 3.074 63 V HA 0.759 4.878 4.120 -0.002 0.000 0.314 63 V C 1.577 177.664 176.094 -0.012 0.000 1.117 63 V CA -0.654 61.635 62.300 -0.018 0.000 1.014 63 V CB 0.706 32.514 31.823 -0.025 0.000 1.057 63 V HN 0.006 nan 8.190 nan 0.000 0.438 64 K N 1.654 122.047 120.400 -0.012 0.000 2.026 64 K HA -0.333 3.986 4.320 -0.002 0.000 0.225 64 K C 1.498 178.096 176.600 -0.003 0.000 0.925 64 K CA 3.227 59.508 56.287 -0.009 0.000 1.000 64 K CB -2.195 30.299 32.500 -0.010 0.000 0.806 64 K HN 0.941 nan 8.250 nan 0.000 0.500 65 N N 0.107 118.808 118.700 0.000 0.000 2.216 65 N HA 0.115 4.854 4.740 -0.002 0.000 0.183 65 N C 1.545 177.064 175.510 0.014 0.000 1.017 65 N CA 1.730 54.786 53.050 0.009 0.000 0.861 65 N CB 0.443 38.939 38.487 0.015 0.000 0.986 65 N HN 0.793 nan 8.380 nan 0.000 0.428 66 G N -0.089 108.718 108.800 0.010 0.000 2.687 66 G HA2 0.042 4.001 3.960 -0.002 0.000 0.106 66 G HA3 0.042 4.001 3.960 -0.002 0.000 0.106 66 G C -1.096 173.804 174.900 0.001 0.000 1.082 66 G CA -0.261 44.844 45.100 0.008 0.000 1.394 66 G HN 0.291 nan 8.290 nan 0.000 0.627 67 c N 1.403 120.003 118.600 0.000 0.000 2.539 67 c HA 0.744 5.313 4.570 -0.002 0.000 0.392 67 c C 1.015 175.102 174.090 -0.004 0.000 1.269 67 c CA -0.430 55.895 56.329 -0.007 0.000 2.250 67 c CB 0.540 43.040 42.510 -0.017 0.000 2.584 67 c HN 0.658 nan 8.230 nan 0.000 0.589 68 R N 0.869 121.366 120.500 -0.006 0.000 2.570 68 R HA 0.402 4.741 4.340 -0.002 0.000 0.277 68 R C 1.339 177.637 176.300 -0.003 0.000 1.039 68 R CA 1.684 57.778 56.100 -0.011 0.000 1.065 68 R CB -0.090 30.204 30.300 -0.011 0.000 0.964 68 R HN 1.186 nan 8.270 nan 0.000 0.428 69 G N 3.162 111.959 108.800 -0.004 0.000 2.176 69 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 69 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 69 G C -0.082 174.832 174.900 0.023 0.000 0.979 69 G CA 0.004 45.110 45.100 0.009 0.000 0.641 69 G HN 0.475 nan 8.290 nan 0.000 0.530 70 I N 1.477 122.062 120.570 0.025 0.000 2.519 70 I HA 0.296 4.465 4.170 -0.002 0.000 0.287 70 I C 0.557 176.740 176.117 0.109 0.000 1.047 70 I CA -1.000 60.332 61.300 0.053 0.000 1.381 70 I CB 1.128 39.154 38.000 0.043 0.000 1.417 70 I HN 0.083 nan 8.210 nan 0.000 0.540 71 D N 5.119 125.639 120.400 0.199 0.000 2.482 71 D HA -0.062 4.577 4.640 -0.002 0.000 0.244 71 D C 1.005 177.435 176.300 0.216 0.000 1.242 71 D CA 0.077 54.210 54.000 0.222 0.000 1.097 71 D CB 0.122 41.132 40.800 0.349 0.000 1.109 71 D HN 0.514 nan 8.370 nan 0.000 0.510 72 D N 2.350 122.810 120.400 0.099 0.000 2.350 72 D HA -0.184 4.455 4.640 -0.002 0.000 0.216 72 D C 1.367 177.650 176.300 -0.028 0.000 0.968 72 D CA 0.185 54.226 54.000 0.067 0.000 0.894 72 D CB 0.266 41.086 40.800 0.033 0.000 0.909 72 D HN 0.257 nan 8.370 nan 0.000 0.520 73 K N 0.536 120.853 120.400 -0.139 0.000 2.057 73 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 73 K C 1.169 177.490 176.600 -0.466 0.000 1.049 73 K CA 1.285 57.356 56.287 -0.359 0.000 0.931 73 K CB -0.155 32.003 32.500 -0.571 0.000 0.714 73 K HN 0.435 nan 8.250 nan 0.000 0.440 74 H N -3.569 115.429 119.070 -0.120 0.000 2.874 74 H HA 0.147 4.702 4.556 -0.002 0.000 0.264 74 H C -0.508 174.491 175.328 -0.550 0.000 1.007 74 H CA -0.368 55.463 56.048 -0.363 0.000 1.207 74 H CB 0.385 29.850 29.762 -0.495 0.000 1.487 74 H HN 0.029 nan 8.280 nan 0.000 0.505 75 W N 1.642 122.986 121.300 0.074 0.000 2.883 75 W HA 0.368 5.027 4.660 -0.002 0.000 0.335 75 W C -0.665 175.864 176.519 0.016 0.000 1.083 75 W CA -1.025 56.347 57.345 0.046 0.000 1.233 75 W CB 0.984 30.470 29.460 0.043 0.000 1.412 75 W HN -0.103 nan 8.180 nan 0.000 0.490 76 N N 1.785 120.650 118.700 0.275 0.000 2.482 76 N HA 0.420 5.159 4.740 -0.002 0.000 0.260 76 N C -0.194 175.413 175.510 0.163 0.000 1.236 76 N CA 0.250 53.402 53.050 0.170 0.000 0.938 76 N CB 1.542 40.099 38.487 0.115 0.000 1.128 76 N HN 0.502 nan 8.380 nan 0.000 0.448 77 S N -0.104 115.648 115.700 0.088 0.000 2.588 77 S HA 0.523 4.992 4.470 -0.002 0.000 0.269 77 S C -1.255 173.357 174.600 0.020 0.000 1.157 77 S CA -0.907 57.318 58.200 0.041 0.000 0.824 77 S CB 2.862 66.075 63.200 0.023 0.000 1.126 77 S HN 0.565 nan 8.310 nan 0.000 0.464 78 Q N -0.077 119.723 119.800 0.001 0.000 2.468 78 Q HA 0.345 4.684 4.340 -0.002 0.000 0.263 78 Q C -1.783 174.208 176.000 -0.014 0.000 0.979 78 Q CA -0.645 55.156 55.803 -0.003 0.000 0.932 78 Q CB 2.099 30.837 28.738 -0.000 0.000 1.462 78 Q HN 0.955 nan 8.270 nan 0.000 0.403 79 c N 3.140 121.732 118.600 -0.014 0.000 2.373 79 c HA 0.409 4.978 4.570 -0.002 0.000 0.354 79 c C -0.058 174.019 174.090 -0.022 0.000 1.249 79 c CA -0.440 55.877 56.329 -0.020 0.000 1.784 79 c CB -0.598 41.901 42.510 -0.018 0.000 2.408 79 c HN 0.419 nan 8.230 nan 0.000 0.542 80 K N 2.403 122.787 120.400 -0.026 0.000 2.323 80 K HA 0.339 4.658 4.320 -0.002 0.000 0.259 80 K C -0.208 176.371 176.600 -0.035 0.000 0.947 80 K CA -0.278 55.992 56.287 -0.028 0.000 0.819 80 K CB 1.547 34.031 32.500 -0.028 0.000 1.109 80 K HN 0.537 nan 8.250 nan 0.000 0.429 81 T N 2.394 116.926 114.554 -0.038 0.000 2.871 81 T HA 0.013 4.362 4.350 -0.002 0.000 0.296 81 T C 0.388 175.058 174.700 -0.050 0.000 0.998 81 T CA 0.216 62.288 62.100 -0.046 0.000 1.162 81 T CB 0.078 68.916 68.868 -0.049 0.000 0.947 81 T HN 0.654 nan 8.240 nan 0.000 0.536 82 S N 3.867 119.534 115.700 -0.055 0.000 2.578 82 S HA 0.577 5.046 4.470 -0.002 0.000 0.301 82 S C -0.568 173.985 174.600 -0.078 0.000 1.091 82 S CA -1.190 56.972 58.200 -0.063 0.000 1.032 82 S CB 1.654 64.819 63.200 -0.058 0.000 1.064 82 S HN 0.669 nan 8.310 nan 0.000 0.508 83 Q N 0.227 119.966 119.800 -0.102 0.000 2.240 83 Q HA 0.722 5.061 4.340 -0.002 0.000 0.260 83 Q C -0.526 175.371 176.000 -0.172 0.000 1.018 83 Q CA -0.848 54.875 55.803 -0.133 0.000 0.898 83 Q CB 1.851 30.493 28.738 -0.161 0.000 1.301 83 Q HN 0.752 nan 8.270 nan 0.000 0.469 84 T N -0.756 113.687 114.554 -0.186 0.000 2.754 84 T HA 0.496 4.845 4.350 -0.002 0.000 0.296 84 T C -1.781 172.782 174.700 -0.228 0.000 1.205 84 T CA -0.482 61.487 62.100 -0.218 0.000 1.009 84 T CB 0.717 69.549 68.868 -0.059 0.000 1.368 84 T HN 0.342 nan 8.240 nan 0.000 0.509 85 Y N 0.587 120.946 120.300 0.098 0.000 2.323 85 Y HA 0.677 5.225 4.550 -0.002 0.000 0.331 85 Y C 0.179 176.323 175.900 0.407 0.000 1.092 85 Y CA -0.551 57.681 58.100 0.220 0.000 1.150 85 Y CB 1.370 39.934 38.460 0.173 0.000 1.200 85 Y HN 0.248 nan 8.280 nan 0.000 0.472 86 V N 3.850 124.156 119.914 0.653 0.000 2.962 86 V HA 0.485 4.603 4.120 -0.002 0.000 0.313 86 V C -0.347 175.919 176.094 0.285 0.000 1.099 86 V CA -1.466 61.160 62.300 0.544 0.000 0.971 86 V CB 2.280 34.329 31.823 0.376 0.000 1.028 86 V HN 0.601 nan 8.190 nan 0.000 0.430 87 R N 1.823 122.211 120.500 -0.188 0.000 2.340 87 R HA 0.748 5.087 4.340 -0.002 0.000 0.300 87 R C -0.340 176.050 176.300 0.149 0.000 1.069 87 R CA 0.008 55.848 56.100 -0.433 0.000 0.984 87 R CB 1.402 31.272 30.300 -0.716 0.000 1.003 87 R HN 0.886 nan 8.270 nan 0.000 0.459 88 A N 3.339 126.247 122.820 0.147 0.000 2.475 88 A HA 0.388 4.707 4.320 -0.002 0.000 0.301 88 A C -1.249 176.179 177.584 -0.259 0.000 1.059 88 A CA -0.774 51.336 52.037 0.122 0.000 0.710 88 A CB 1.462 20.606 19.000 0.240 0.000 1.288 88 A HN 0.554 nan 8.150 nan 0.000 0.408 89 L N 2.480 123.295 121.223 -0.680 0.000 2.360 89 L HA 0.600 4.939 4.340 -0.002 0.000 0.276 89 L C 0.493 177.131 176.870 -0.386 0.000 1.121 89 L CA 1.294 55.591 54.840 -0.905 0.000 0.845 89 L CB 0.445 41.909 42.059 -0.992 0.000 1.143 89 L HN 0.975 nan 8.230 nan 0.000 0.452 90 T N 0.745 115.115 114.554 -0.307 0.000 2.792 90 T HA 0.832 5.181 4.350 -0.002 0.000 0.303 90 T C -0.603 174.026 174.700 -0.118 0.000 1.310 90 T CA -0.361 61.649 62.100 -0.150 0.000 1.007 90 T CB 1.526 70.340 68.868 -0.090 0.000 1.335 90 T HN 0.722 nan 8.240 nan 0.000 0.504 91 S N -0.539 115.122 115.700 -0.066 0.000 2.588 91 S HA 0.728 5.197 4.470 -0.002 0.000 0.275 91 S C -1.435 173.157 174.600 -0.014 0.000 1.130 91 S CA -0.875 57.300 58.200 -0.042 0.000 0.855 91 S CB 2.237 65.413 63.200 -0.041 0.000 1.116 91 S HN 1.012 nan 8.310 nan 0.000 0.472 92 E N 1.007 121.206 120.200 -0.001 0.000 2.165 92 E HA 0.396 4.745 4.350 -0.002 0.000 0.266 92 E C -0.721 175.889 176.600 0.017 0.000 0.889 92 E CA -0.658 55.754 56.400 0.020 0.000 0.756 92 E CB 0.509 30.232 29.700 0.038 0.000 1.131 92 E HN 0.680 nan 8.360 nan 0.000 0.411 93 N N 3.857 122.568 118.700 0.018 0.000 2.707 93 N HA -0.289 4.450 4.740 -0.002 0.000 0.253 93 N C -0.195 175.318 175.510 0.005 0.000 0.998 93 N CA 1.268 54.325 53.050 0.012 0.000 0.751 93 N CB -1.251 37.245 38.487 0.016 0.000 0.920 93 N HN 0.867 nan 8.380 nan 0.000 0.539 94 N N -1.656 117.044 118.700 0.000 0.000 2.815 94 N HA -0.237 4.502 4.740 -0.002 0.000 0.247 94 N C 0.638 176.144 175.510 -0.007 0.000 1.030 94 N CA 2.074 55.121 53.050 -0.005 0.000 0.881 94 N CB -0.422 38.063 38.487 -0.003 0.000 1.134 94 N HN 0.653 nan 8.380 nan 0.000 0.582 95 K N -0.977 119.420 120.400 -0.004 0.000 2.399 95 K HA 0.308 4.627 4.320 -0.002 0.000 0.196 95 K C -0.206 176.389 176.600 -0.007 0.000 1.103 95 K CA 0.274 56.559 56.287 -0.004 0.000 0.986 95 K CB 0.701 33.203 32.500 0.002 0.000 0.952 95 K HN 0.080 nan 8.250 nan 0.000 0.541 96 L N 2.341 123.558 121.223 -0.011 0.000 2.679 96 L HA 0.203 4.542 4.340 -0.002 0.000 0.238 96 L C -0.483 176.369 176.870 -0.030 0.000 1.330 96 L CA -0.696 54.136 54.840 -0.013 0.000 0.935 96 L CB 1.412 43.469 42.059 -0.004 0.000 1.243 96 L HN -0.145 nan 8.230 nan 0.000 0.484 97 V N -0.797 119.092 119.914 -0.042 0.000 2.599 97 V HA 0.837 4.956 4.120 -0.002 0.000 0.300 97 V C 0.616 176.658 176.094 -0.086 0.000 1.034 97 V CA 0.553 62.806 62.300 -0.079 0.000 1.115 97 V CB 0.374 32.146 31.823 -0.085 0.000 0.934 97 V HN 0.592 nan 8.190 nan 0.000 0.485 98 G N 3.496 112.203 108.800 -0.154 0.000 2.322 98 G HA2 0.359 4.318 3.960 -0.002 0.000 0.295 98 G HA3 0.359 4.318 3.960 -0.002 0.000 0.295 98 G C -1.784 172.977 174.900 -0.232 0.000 1.369 98 G CA -0.961 44.064 45.100 -0.125 0.000 0.821 98 G HN 0.867 nan 8.290 nan 0.000 0.536 99 W N 0.565 121.816 121.300 -0.082 0.000 2.365 99 W HA 0.809 5.468 4.660 -0.001 0.000 0.316 99 W C 0.816 177.234 176.519 -0.168 0.000 1.164 99 W CA -0.320 56.939 57.345 -0.143 0.000 1.204 99 W CB 1.387 30.733 29.460 -0.191 0.000 1.213 99 W HN 0.366 nan 8.180 nan 0.000 0.539 100 R N 1.081 121.579 120.500 -0.003 0.000 2.740 100 R HA 0.339 4.678 4.340 -0.002 0.000 0.273 100 R C -1.588 174.644 176.300 -0.114 0.000 0.998 100 R CA -1.117 54.958 56.100 -0.042 0.000 0.900 100 R CB 1.708 32.011 30.300 0.004 0.000 1.223 100 R HN 0.459 nan 8.270 nan 0.000 0.466 101 W N 3.953 125.280 121.300 0.044 0.000 2.322 101 W HA 0.431 5.090 4.660 -0.000 0.000 0.307 101 W C 0.449 177.027 176.519 0.099 0.000 1.220 101 W CA -0.280 57.090 57.345 0.042 0.000 1.210 101 W CB 0.641 30.020 29.460 -0.134 0.000 1.223 101 W HN 0.400 nan 8.180 nan 0.000 0.511 102 I N 0.260 121.090 120.570 0.433 0.000 2.892 102 I HA 0.643 4.812 4.170 -0.002 0.000 0.306 102 I C -0.387 175.954 176.117 0.373 0.000 1.078 102 I CA -1.774 59.730 61.300 0.340 0.000 1.032 102 I CB 1.905 39.967 38.000 0.103 0.000 1.229 102 I HN 0.270 nan 8.210 nan 0.000 0.435 103 R N 5.081 125.697 120.500 0.193 0.000 2.221 103 R HA 0.671 5.009 4.340 -0.002 0.000 0.327 103 R C -0.552 175.699 176.300 -0.082 0.000 1.033 103 R CA -0.458 55.614 56.100 -0.047 0.000 0.887 103 R CB 1.148 31.382 30.300 -0.110 0.000 1.057 103 R HN 0.772 nan 8.270 nan 0.000 0.455 104 I N -1.915 118.594 120.570 -0.101 0.000 3.042 104 I HA 0.447 4.616 4.170 -0.002 0.000 0.310 104 I C -0.987 175.074 176.117 -0.094 0.000 1.117 104 I CA -1.380 59.852 61.300 -0.115 0.000 1.003 104 I CB 2.446 40.359 38.000 -0.145 0.000 1.228 104 I HN 0.207 nan 8.210 nan 0.000 0.443 105 D N 2.565 122.910 120.400 -0.091 0.000 2.390 105 D HA 0.228 4.867 4.640 -0.002 0.000 0.249 105 D C 0.386 176.635 176.300 -0.084 0.000 1.144 105 D CA 0.279 54.227 54.000 -0.088 0.000 0.880 105 D CB 1.675 42.420 40.800 -0.092 0.000 1.182 105 D HN 0.751 nan 8.370 nan 0.000 0.451 106 T N -0.790 113.721 114.554 -0.072 0.000 3.009 106 T HA 0.155 4.504 4.350 -0.002 0.000 0.267 106 T C -0.046 174.627 174.700 -0.046 0.000 0.942 106 T CA 0.323 62.393 62.100 -0.050 0.000 0.883 106 T CB 0.174 69.032 68.868 -0.017 0.000 1.192 106 T HN 0.502 nan 8.240 nan 0.000 0.524 107 S N -0.602 115.066 115.700 -0.053 0.000 2.661 107 S HA 0.563 5.032 4.470 -0.002 0.000 0.268 107 S C -1.524 173.049 174.600 -0.045 0.000 1.162 107 S CA -0.849 57.326 58.200 -0.041 0.000 0.817 107 S CB 1.282 64.466 63.200 -0.026 0.000 1.141 107 S HN 0.211 nan 8.310 nan 0.000 0.477 108 c N 2.348 120.927 118.600 -0.036 0.000 2.364 108 c HA 0.888 5.457 4.570 -0.002 0.000 0.324 108 c C -0.424 173.649 174.090 -0.028 0.000 1.234 108 c CA 0.325 56.633 56.329 -0.034 0.000 1.417 108 c CB -0.268 42.223 42.510 -0.032 0.000 2.101 108 c HN 1.382 nan 8.230 nan 0.000 0.466 109 V N 3.805 123.701 119.914 -0.032 0.000 3.001 109 V HA 0.757 4.876 4.120 -0.002 0.000 0.314 109 V C -0.131 175.942 176.094 -0.035 0.000 1.099 109 V CA -0.645 61.636 62.300 -0.033 0.000 0.989 109 V CB 1.038 32.840 31.823 -0.036 0.000 1.040 109 V HN 1.012 nan 8.190 nan 0.000 0.434 110 c N 3.632 122.207 118.600 -0.042 0.000 2.369 110 c HA 0.882 5.451 4.570 -0.002 0.000 0.358 110 c C 0.645 174.698 174.090 -0.062 0.000 1.274 110 c CA 0.481 56.781 56.329 -0.048 0.000 1.935 110 c CB -0.308 42.169 42.510 -0.055 0.000 2.431 110 c HN 1.538 nan 8.230 nan 0.000 0.545 111 A N 7.024 129.812 122.820 -0.053 0.000 2.318 111 A HA 0.720 5.039 4.320 -0.002 0.000 0.317 111 A C -0.709 176.841 177.584 -0.056 0.000 1.159 111 A CA -0.484 51.520 52.037 -0.055 0.000 0.799 111 A CB 0.535 19.516 19.000 -0.031 0.000 1.194 111 A HN 0.933 nan 8.150 nan 0.000 0.479 112 L N 2.047 123.211 121.223 -0.098 0.000 2.379 112 L HA 0.691 5.030 4.340 -0.002 0.000 0.269 112 L C 0.697 177.598 176.870 0.051 0.000 1.084 112 L CA -0.339 54.447 54.840 -0.091 0.000 0.802 112 L CB 1.762 43.592 42.059 -0.382 0.000 1.175 112 L HN 0.863 nan 8.230 nan 0.000 0.448 113 S N 1.428 117.250 115.700 0.204 0.000 2.556 113 S HA 0.517 4.986 4.470 -0.002 0.000 0.271 113 S C -0.857 173.991 174.600 0.413 0.000 1.135 113 S CA -1.070 57.291 58.200 0.268 0.000 0.858 113 S CB 2.177 65.463 63.200 0.142 0.000 1.114 113 S HN 0.628 nan 8.310 nan 0.000 0.468 114 R N 1.374 122.056 120.500 0.303 0.000 2.490 114 R HA 0.340 4.679 4.340 -0.002 0.000 0.280 114 R C 0.245 176.552 176.300 0.012 0.000 1.077 114 R CA -0.450 55.688 56.100 0.064 0.000 1.065 114 R CB 0.588 30.839 30.300 -0.081 0.000 1.003 114 R HN 0.687 nan 8.270 nan 0.000 0.470 115 K N 0.000 120.364 120.400 -0.060 0.000 2.780 115 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 115 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 115 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543