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 2p42_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYAYT YIYXGWFRQA PGKEREGVAA DATA SEQUENCE XDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQXDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.060 176.000 0.101 0.000 1.003 1 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 1 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 2 V N 3.220 123.208 119.914 0.124 0.000 2.539 2 V HA 0.379 4.499 4.120 0.000 0.000 0.292 2 V C -0.455 175.699 176.094 0.101 0.000 1.045 2 V CA -0.323 62.062 62.300 0.142 0.000 0.945 2 V CB 1.561 33.497 31.823 0.189 0.000 0.993 2 V HN 0.667 nan 8.190 nan 0.000 0.464 3 Q N 4.652 124.507 119.800 0.091 0.000 2.333 3 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 3 Q C -1.262 174.773 176.000 0.057 0.000 1.007 3 Q CA -0.595 55.249 55.803 0.069 0.000 0.810 3 Q CB 2.338 31.113 28.738 0.061 0.000 1.264 3 Q HN 0.586 nan 8.270 nan 0.000 0.452 4 L N 3.165 124.407 121.223 0.031 0.000 2.295 4 L HA 0.299 4.639 4.340 0.000 0.000 0.288 4 L C -0.539 176.339 176.870 0.014 0.000 1.079 4 L CA -0.768 54.067 54.840 -0.008 0.000 0.830 4 L CB 0.703 42.714 42.059 -0.080 0.000 1.200 4 L HN 0.417 nan 8.230 nan 0.000 0.438 5 V N 3.965 123.894 119.914 0.025 0.000 2.368 5 V HA 0.174 4.294 4.120 0.000 0.000 0.266 5 V C 0.344 176.473 176.094 0.059 0.000 1.045 5 V CA -0.559 61.768 62.300 0.045 0.000 0.899 5 V CB 0.995 32.847 31.823 0.049 0.000 1.006 5 V HN 0.700 nan 8.190 nan 0.000 0.470 6 E N 3.073 123.324 120.200 0.085 0.000 2.277 6 E HA 0.696 5.046 4.350 0.000 0.000 0.274 6 E C -0.125 176.549 176.600 0.124 0.000 1.022 6 E CA -0.323 56.166 56.400 0.148 0.000 0.853 6 E CB 1.793 31.610 29.700 0.196 0.000 1.086 6 E HN 0.818 nan 8.360 nan 0.000 0.397 7 S N 0.463 116.245 115.700 0.136 0.000 2.671 7 S HA 0.868 5.338 4.470 0.000 0.000 0.277 7 S C 0.247 174.874 174.600 0.046 0.000 1.165 7 S CA -0.345 57.904 58.200 0.081 0.000 0.822 7 S CB 1.638 64.884 63.200 0.077 0.000 1.150 7 S HN 0.945 nan 8.310 nan 0.000 0.479 8 G N -0.151 108.652 108.800 0.005 0.000 2.568 8 G HA2 0.385 4.346 3.960 0.000 0.000 0.222 8 G HA3 0.385 4.346 3.960 0.000 0.000 0.222 8 G C 0.868 175.716 174.900 -0.086 0.000 1.321 8 G CA 0.477 45.547 45.100 -0.049 0.000 0.893 8 G HN 2.841 nan 8.290 nan 0.000 0.569 9 G N -1.858 106.847 108.800 -0.158 0.000 2.642 9 G HA2 0.449 4.409 3.960 0.000 0.000 0.231 9 G HA3 0.449 4.409 3.960 0.000 0.000 0.231 9 G C 1.060 175.888 174.900 -0.120 0.000 1.338 9 G CA 1.291 46.280 45.100 -0.184 0.000 0.883 9 G HN 3.346 nan 8.290 nan 0.000 0.570 10 G N -2.254 106.490 108.800 -0.093 0.000 2.428 10 G HA2 0.428 4.389 3.960 0.000 0.000 0.202 10 G HA3 0.428 4.389 3.960 0.000 0.000 0.202 10 G C -0.439 174.430 174.900 -0.052 0.000 1.247 10 G CA 0.295 45.361 45.100 -0.056 0.000 1.020 10 G HN 2.321 nan 8.290 nan 0.000 0.529 11 L N -0.002 121.199 121.223 -0.036 0.000 2.312 11 L HA 0.898 5.238 4.340 0.000 0.000 0.281 11 L C 0.221 177.070 176.870 -0.035 0.000 1.070 11 L CA -0.431 54.393 54.840 -0.027 0.000 0.805 11 L CB 1.465 43.514 42.059 -0.016 0.000 1.174 11 L HN 1.550 nan 8.230 nan 0.000 0.434 12 V N 4.026 123.922 119.914 -0.030 0.000 3.178 12 V HA 0.454 4.574 4.120 0.000 0.000 0.302 12 V C -0.900 175.183 176.094 -0.018 0.000 1.262 12 V CA -0.648 61.633 62.300 -0.032 0.000 1.030 12 V CB 2.546 34.339 31.823 -0.051 0.000 1.074 12 V HN 0.924 nan 8.190 nan 0.000 0.438 13 Q N 2.562 122.353 119.800 -0.016 0.000 2.340 13 Q HA 0.670 5.010 4.340 0.000 0.000 0.249 13 Q C 0.302 176.300 176.000 -0.004 0.000 0.957 13 Q CA 0.553 56.351 55.803 -0.008 0.000 0.882 13 Q CB 1.103 29.836 28.738 -0.008 0.000 1.235 13 Q HN 1.097 nan 8.270 nan 0.000 0.439 14 A N 1.344 124.166 122.820 0.003 0.000 2.565 14 A HA 0.386 4.706 4.320 0.000 0.000 0.237 14 A C 1.267 178.853 177.584 0.005 0.000 1.053 14 A CA 0.730 52.772 52.037 0.009 0.000 0.755 14 A CB -0.766 18.240 19.000 0.011 0.000 0.980 14 A HN 1.082 nan 8.150 nan 0.000 0.506 15 G N 1.307 110.112 108.800 0.008 0.000 2.217 15 G HA2 -0.010 3.950 3.960 0.000 0.000 0.246 15 G HA3 -0.010 3.950 3.960 0.000 0.000 0.246 15 G C 0.971 175.869 174.900 -0.003 0.000 0.990 15 G CA 0.549 45.651 45.100 0.004 0.000 0.627 15 G HN 1.923 nan 8.290 nan 0.000 0.522 16 G N -0.428 108.366 108.800 -0.010 0.000 2.525 16 G HA2 0.625 4.585 3.960 0.000 0.000 0.287 16 G HA3 0.625 4.585 3.960 0.000 0.000 0.287 16 G C -0.068 174.810 174.900 -0.037 0.000 1.350 16 G CA 0.658 45.744 45.100 -0.024 0.000 1.039 16 G HN 0.983 nan 8.290 nan 0.000 0.513 17 S N -1.294 114.371 115.700 -0.058 0.000 2.542 17 S HA 0.734 5.204 4.470 0.000 0.000 0.293 17 S C -0.747 173.780 174.600 -0.122 0.000 1.089 17 S CA -0.398 57.749 58.200 -0.089 0.000 0.961 17 S CB 1.658 64.812 63.200 -0.076 0.000 1.062 17 S HN 0.458 nan 8.310 nan 0.000 0.483 18 L N 1.336 122.448 121.223 -0.186 0.000 2.415 18 L HA 0.639 4.979 4.340 0.000 0.000 0.256 18 L C -0.512 176.201 176.870 -0.261 0.000 1.010 18 L CA -0.764 53.950 54.840 -0.211 0.000 0.826 18 L CB 2.389 44.297 42.059 -0.252 0.000 1.405 18 L HN 0.496 nan 8.230 nan 0.000 0.410 19 R N 1.270 121.634 120.500 -0.226 0.000 2.670 19 R HA 0.766 5.106 4.340 0.000 0.000 0.289 19 R C -1.721 174.421 176.300 -0.262 0.000 0.965 19 R CA -0.587 55.373 56.100 -0.233 0.000 0.899 19 R CB 1.658 31.880 30.300 -0.129 0.000 1.173 19 R HN 0.527 nan 8.270 nan 0.000 0.456 20 L N 1.860 122.859 121.223 -0.373 0.000 2.334 20 L HA 0.549 4.889 4.340 0.000 0.000 0.273 20 L C -0.486 176.338 176.870 -0.076 0.000 1.013 20 L CA -0.633 53.982 54.840 -0.375 0.000 0.816 20 L CB 2.300 43.792 42.059 -0.943 0.000 1.278 20 L HN 0.658 nan 8.230 nan 0.000 0.431 21 S N 0.441 116.241 115.700 0.167 0.000 2.570 21 S HA 0.636 5.106 4.470 0.000 0.000 0.286 21 S C -1.453 173.332 174.600 0.307 0.000 1.099 21 S CA -0.628 57.751 58.200 0.297 0.000 0.913 21 S CB 2.165 65.565 63.200 0.332 0.000 1.085 21 S HN 0.705 nan 8.310 nan 0.000 0.480 22 c N 2.029 120.687 118.600 0.096 0.000 2.782 22 c HA 0.894 5.464 4.570 0.000 0.000 0.328 22 c C -1.178 172.842 174.090 -0.117 0.000 1.145 22 c CA -0.115 56.212 56.329 -0.004 0.000 1.358 22 c CB 0.174 42.577 42.510 -0.179 0.000 1.841 22 c HN 1.116 nan 8.230 nan 0.000 0.477 23 A N 3.797 126.589 122.820 -0.048 0.000 2.427 23 A HA 0.865 5.185 4.320 0.000 0.000 0.298 23 A C -0.344 177.250 177.584 0.017 0.000 1.036 23 A CA 0.187 52.211 52.037 -0.022 0.000 0.701 23 A CB 1.157 20.169 19.000 0.021 0.000 1.250 23 A HN 2.160 nan 8.150 nan 0.000 0.412 24 A N 1.896 124.749 122.820 0.054 0.000 2.401 24 A HA 0.654 4.975 4.320 0.000 0.000 0.259 24 A C 0.605 178.255 177.584 0.109 0.000 1.103 24 A CA 0.380 52.484 52.037 0.112 0.000 0.789 24 A CB -0.076 19.074 19.000 0.250 0.000 1.035 24 A HN 1.950 nan 8.150 nan 0.000 0.491 25 S N 1.173 116.934 115.700 0.102 0.000 2.513 25 S HA 0.730 5.200 4.470 0.000 0.000 0.299 25 S C 0.642 175.304 174.600 0.103 0.000 1.087 25 S CA 0.024 58.275 58.200 0.085 0.000 1.012 25 S CB 1.492 64.728 63.200 0.061 0.000 1.044 25 S HN 2.508 nan 8.310 nan 0.000 0.485 26 G N 0.372 109.221 108.800 0.082 0.000 2.176 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 26 G C -0.379 174.592 174.900 0.119 0.000 0.986 26 G CA 0.117 45.265 45.100 0.080 0.000 0.643 26 G HN 1.041 nan 8.290 nan 0.000 0.522 27 Y N 1.453 121.739 120.300 -0.023 0.000 2.335 27 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 27 Y C 1.143 176.933 175.900 -0.184 0.000 0.987 27 Y CA -0.413 57.640 58.100 -0.078 0.000 1.140 27 Y CB 1.465 39.851 38.460 -0.124 0.000 1.173 27 Y HN 0.282 nan 8.280 nan 0.000 0.486 28 A N 5.174 127.525 122.820 -0.781 0.000 2.167 28 A HA 0.084 4.404 4.320 0.000 0.000 0.214 28 A C -0.376 176.538 177.584 -1.117 0.000 1.151 28 A CA 0.921 52.412 52.037 -0.911 0.000 0.735 28 A CB -0.508 17.830 19.000 -1.104 0.000 0.802 28 A HN 0.756 nan 8.150 nan 0.000 0.467 29 Y N -1.694 118.053 120.300 -0.922 0.000 3.072 29 Y HA 0.552 5.102 4.550 -0.000 0.000 0.314 29 Y C 0.347 176.064 175.900 -0.305 0.000 1.446 29 Y CA -1.018 56.739 58.100 -0.572 0.000 1.055 29 Y CB 0.412 38.523 38.460 -0.580 0.000 1.365 29 Y HN -0.183 nan 8.280 nan 0.000 0.657 30 T N 0.575 115.178 114.554 0.083 0.000 2.812 30 T HA 0.363 4.713 4.350 0.000 0.000 0.282 30 T C -1.536 173.260 174.700 0.160 0.000 0.990 30 T CA -0.650 61.510 62.100 0.101 0.000 0.960 30 T CB -0.038 68.875 68.868 0.075 0.000 0.948 30 T HN 0.167 nan 8.240 nan 0.000 0.438 31 Y N 2.655 123.090 120.300 0.224 0.000 2.436 31 Y HA 0.228 4.778 4.550 0.000 0.000 0.336 31 Y C 1.583 177.515 175.900 0.053 0.000 1.049 31 Y CA -0.813 57.346 58.100 0.098 0.000 1.294 31 Y CB -0.061 38.394 38.460 -0.009 0.000 1.179 31 Y HN 0.624 nan 8.280 nan 0.000 0.520 32 I N 1.861 122.554 120.570 0.204 0.000 2.202 32 I HA -0.237 3.933 4.170 0.000 0.000 0.242 32 I C 0.298 176.421 176.117 0.010 0.000 1.091 32 I CA 1.187 62.539 61.300 0.085 0.000 1.368 32 I CB -0.082 37.972 38.000 0.090 0.000 1.058 32 I HN 0.482 nan 8.210 nan 0.000 0.410 36 W N -0.414 120.776 121.300 -0.184 0.000 2.656 36 W HA 0.764 5.425 4.660 0.001 0.000 0.327 36 W C -1.014 175.401 176.519 -0.175 0.000 1.041 36 W CA -0.605 56.729 57.345 -0.018 0.000 1.229 36 W CB 2.087 31.601 29.460 0.090 0.000 1.397 36 W HN 0.363 nan 8.180 nan 0.000 0.479 37 F N 2.059 122.199 119.950 0.318 0.000 2.598 37 F HA 0.710 5.237 4.527 0.001 0.000 0.327 37 F C 0.221 176.166 175.800 0.241 0.000 1.057 37 F CA -1.401 56.750 58.000 0.251 0.000 0.957 37 F CB 1.952 41.123 39.000 0.286 0.000 1.278 37 F HN 0.234 nan 8.300 nan 0.000 0.484 38 R N 0.948 121.591 120.500 0.239 0.000 2.707 38 R HA 0.617 4.957 4.340 0.000 0.000 0.272 38 R C -1.965 174.360 176.300 0.042 0.000 1.011 38 R CA -1.031 55.032 56.100 -0.063 0.000 0.893 38 R CB 2.261 32.126 30.300 -0.726 0.000 1.233 38 R HN 0.718 nan 8.270 nan 0.000 0.464 39 Q N 2.185 122.025 119.800 0.066 0.000 2.290 39 Q HA 0.576 4.916 4.340 0.000 0.000 0.269 39 Q C -1.489 174.532 176.000 0.035 0.000 1.016 39 Q CA -0.609 55.237 55.803 0.071 0.000 0.754 39 Q CB 2.271 31.088 28.738 0.133 0.000 1.247 39 Q HN 0.826 nan 8.270 nan 0.000 0.451 40 A N 4.720 127.549 122.820 0.015 0.000 2.302 40 A HA 0.694 5.014 4.320 0.000 0.000 0.285 40 A C -2.398 175.202 177.584 0.027 0.000 1.105 40 A CA -1.489 50.562 52.037 0.023 0.000 0.816 40 A CB 0.130 19.142 19.000 0.019 0.000 1.067 40 A HN 0.618 nan 8.150 nan 0.000 0.489 41 P HA 0.244 nan 4.420 nan 0.000 0.262 41 P C 0.947 178.256 177.300 0.016 0.000 1.182 41 P CA 1.897 65.011 63.100 0.023 0.000 0.761 41 P CB 0.532 32.246 31.700 0.023 0.000 0.795 42 G N 1.561 110.368 108.800 0.010 0.000 2.179 42 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 42 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 42 G C 0.013 174.914 174.900 0.003 0.000 0.977 42 G CA 0.080 45.183 45.100 0.005 0.000 0.641 42 G HN 0.569 nan 8.290 nan 0.000 0.533 43 K N 0.133 120.535 120.400 0.004 0.000 2.443 43 K HA 0.521 4.841 4.320 0.000 0.000 0.251 43 K C -0.131 176.467 176.600 -0.003 0.000 0.972 43 K CA -0.910 55.378 56.287 0.002 0.000 0.833 43 K CB 1.892 34.396 32.500 0.007 0.000 1.317 43 K HN 0.227 nan 8.250 nan 0.000 0.441 44 E N 1.573 121.770 120.200 -0.006 0.000 2.398 44 E HA 0.016 4.366 4.350 0.000 0.000 0.263 44 E C -0.227 176.371 176.600 -0.003 0.000 1.046 44 E CA -0.089 56.303 56.400 -0.015 0.000 0.908 44 E CB 0.845 30.539 29.700 -0.011 0.000 0.963 44 E HN 0.245 nan 8.360 nan 0.000 0.431 45 R N 2.153 122.640 120.500 -0.022 0.000 2.623 45 R HA -0.047 4.294 4.340 0.000 0.000 0.271 45 R C -0.279 176.077 176.300 0.094 0.000 1.043 45 R CA 0.469 56.578 56.100 0.015 0.000 1.083 45 R CB 0.381 30.623 30.300 -0.096 0.000 0.974 45 R HN 0.613 nan 8.270 nan 0.000 0.436 46 E N 2.349 122.650 120.200 0.168 0.000 2.340 46 E HA 0.394 4.744 4.350 0.000 0.000 0.273 46 E C -0.810 175.920 176.600 0.218 0.000 0.891 46 E CA -1.260 55.244 56.400 0.173 0.000 0.757 46 E CB 1.497 31.241 29.700 0.072 0.000 1.231 46 E HN 0.650 nan 8.360 nan 0.000 0.439 47 G N 0.899 109.757 108.800 0.096 0.000 2.406 47 G HA2 0.316 4.276 3.960 0.000 0.000 0.251 47 G HA3 0.316 4.276 3.960 0.000 0.000 0.251 47 G C 0.272 175.036 174.900 -0.226 0.000 1.271 47 G CA -0.404 44.460 45.100 -0.393 0.000 0.859 47 G HN 0.349 nan 8.290 nan 0.000 0.540 48 V N 1.947 121.720 119.914 -0.235 0.000 2.721 48 V HA 0.589 4.709 4.120 0.000 0.000 0.236 48 V C 1.229 177.360 176.094 0.063 0.000 1.116 48 V CA 1.543 63.865 62.300 0.036 0.000 1.148 48 V CB -0.204 31.779 31.823 0.266 0.000 0.886 48 V HN 1.084 nan 8.190 nan 0.000 0.490 49 A N -1.005 121.813 122.820 -0.003 0.000 2.589 49 A HA 0.917 5.237 4.320 0.000 0.000 0.296 49 A C -0.920 176.604 177.584 -0.100 0.000 1.062 49 A CA 0.208 52.215 52.037 -0.050 0.000 0.686 49 A CB 1.538 20.608 19.000 0.116 0.000 1.282 49 A HN 0.805 nan 8.150 nan 0.000 0.404 53 S N -1.323 114.291 115.700 -0.143 0.000 2.515 53 S HA 0.156 4.626 4.470 0.000 0.000 0.231 53 S C 1.768 176.353 174.600 -0.026 0.000 0.987 53 S CA 0.719 58.895 58.200 -0.041 0.000 0.936 53 S CB -0.464 62.735 63.200 -0.000 0.000 0.766 53 S HN 0.777 nan 8.310 nan 0.000 0.528 54 G N 0.343 109.115 108.800 -0.047 0.000 2.985 54 G HA2 0.439 4.399 3.960 0.000 0.000 0.209 54 G HA3 0.439 4.399 3.960 0.000 0.000 0.209 54 G C 1.040 175.931 174.900 -0.015 0.000 1.165 54 G CA -0.036 45.051 45.100 -0.022 0.000 0.776 54 G HN 1.229 nan 8.290 nan 0.000 0.541 55 G N -1.433 107.353 108.800 -0.023 0.000 2.159 55 G HA2 0.012 3.972 3.960 0.000 0.000 0.256 55 G HA3 0.012 3.972 3.960 0.000 0.000 0.256 55 G C 0.672 175.566 174.900 -0.010 0.000 0.977 55 G CA 0.305 45.404 45.100 -0.001 0.000 0.652 55 G HN 1.080 nan 8.290 nan 0.000 0.531 56 G N -2.082 106.694 108.800 -0.039 0.000 2.938 56 G HA2 0.660 4.620 3.960 0.000 0.000 0.258 56 G HA3 0.660 4.620 3.960 0.000 0.000 0.258 56 G C 1.250 176.118 174.900 -0.054 0.000 1.356 56 G CA 0.634 45.719 45.100 -0.026 0.000 1.052 56 G HN 1.834 nan 8.290 nan 0.000 0.550 57 G N -1.301 107.496 108.800 -0.004 0.000 2.198 57 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 57 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 57 G C 0.410 175.367 174.900 0.095 0.000 1.025 57 G CA 0.653 45.788 45.100 0.059 0.000 0.769 57 G HN 0.963 nan 8.290 nan 0.000 0.507 58 T N 0.525 115.094 114.554 0.024 0.000 2.851 58 T HA 0.563 4.913 4.350 0.000 0.000 0.298 58 T C -0.081 174.561 174.700 -0.097 0.000 0.977 58 T CA 0.099 62.169 62.100 -0.050 0.000 1.126 58 T CB 1.746 70.589 68.868 -0.042 0.000 0.916 58 T HN 0.227 nan 8.240 nan 0.000 0.529 59 L N 3.374 124.457 121.223 -0.234 0.000 2.422 59 L HA 0.573 4.913 4.340 0.000 0.000 0.264 59 L C -1.286 175.356 176.870 -0.379 0.000 0.984 59 L CA -0.987 53.737 54.840 -0.194 0.000 0.819 59 L CB 1.760 43.741 42.059 -0.130 0.000 1.330 59 L HN 0.642 nan 8.230 nan 0.000 0.410 60 Y N 0.770 121.072 120.300 0.004 0.000 2.512 60 Y HA 0.740 5.291 4.550 0.001 0.000 0.348 60 Y C 0.474 176.352 175.900 -0.037 0.000 0.990 60 Y CA -1.075 57.022 58.100 -0.005 0.000 1.033 60 Y CB 1.935 40.399 38.460 0.006 0.000 1.259 60 Y HN 0.691 nan 8.280 nan 0.000 0.461 61 A N 1.238 124.123 122.820 0.109 0.000 2.498 61 A HA 0.011 4.332 4.320 0.000 0.000 0.239 61 A C 1.139 178.732 177.584 0.014 0.000 1.068 61 A CA 0.400 52.454 52.037 0.029 0.000 0.766 61 A CB -0.044 18.952 19.000 -0.006 0.000 1.003 61 A HN 1.018 nan 8.150 nan 0.000 0.497 62 D N 1.449 121.846 120.400 -0.004 0.000 2.158 62 D HA -0.196 4.444 4.640 0.000 0.000 0.197 62 D C 2.025 178.286 176.300 -0.065 0.000 0.995 62 D CA 2.249 56.236 54.000 -0.022 0.000 0.846 62 D CB 0.089 40.879 40.800 -0.017 0.000 0.941 62 D HN 0.622 nan 8.370 nan 0.000 0.456 63 S N -0.813 114.838 115.700 -0.082 0.000 2.515 63 S HA -0.108 4.363 4.470 0.000 0.000 0.231 63 S C 1.847 176.311 174.600 -0.226 0.000 0.987 63 S CA 0.918 59.046 58.200 -0.121 0.000 0.936 63 S CB -0.003 63.138 63.200 -0.098 0.000 0.766 63 S HN 0.325 nan 8.310 nan 0.000 0.528 64 V N -2.844 116.892 119.914 -0.295 0.000 3.477 64 V HA 0.400 4.520 4.120 0.000 0.000 0.297 64 V C 0.197 176.056 176.094 -0.393 0.000 1.433 64 V CA -0.761 61.198 62.300 -0.568 0.000 1.052 64 V CB -0.585 30.666 31.823 -0.954 0.000 0.895 64 V HN 0.157 nan 8.190 nan 0.000 0.438 65 K N 1.734 121.985 120.400 -0.248 0.000 2.489 65 K HA 0.386 4.707 4.320 0.000 0.000 0.278 65 K C 1.356 177.818 176.600 -0.230 0.000 1.000 65 K CA 1.021 57.148 56.287 -0.266 0.000 1.012 65 K CB 0.366 32.785 32.500 -0.134 0.000 0.903 65 K HN 0.674 nan 8.250 nan 0.000 0.485 66 G N 2.361 111.012 108.800 -0.248 0.000 2.234 66 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 66 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 66 G C 0.909 175.748 174.900 -0.102 0.000 0.987 66 G CA 0.588 45.600 45.100 -0.147 0.000 0.625 66 G HN 0.697 nan 8.290 nan 0.000 0.532 67 R N -1.558 118.882 120.500 -0.099 0.000 2.276 67 R HA 0.374 4.714 4.340 0.000 0.000 0.195 67 R C 0.227 176.687 176.300 0.268 0.000 0.908 67 R CA 0.126 56.255 56.100 0.049 0.000 1.083 67 R CB 0.376 30.698 30.300 0.036 0.000 1.182 67 R HN 0.243 nan 8.270 nan 0.000 0.608 68 F N 1.058 120.916 119.950 -0.154 0.000 2.425 68 F HA 0.426 4.954 4.527 0.000 0.000 0.331 68 F C 0.210 175.934 175.800 -0.127 0.000 1.085 68 F CA -1.026 56.914 58.000 -0.099 0.000 1.028 68 F CB 1.863 40.860 39.000 -0.006 0.000 1.177 68 F HN -0.284 nan 8.300 nan 0.000 0.487 69 T N 3.949 118.615 114.554 0.186 0.000 2.937 69 T HA 0.459 4.809 4.350 0.000 0.000 0.297 69 T C -0.523 174.355 174.700 0.296 0.000 0.991 69 T CA -0.391 61.851 62.100 0.237 0.000 0.990 69 T CB 1.493 70.426 68.868 0.109 0.000 0.991 69 T HN 0.479 nan 8.240 nan 0.000 0.440 70 I N 3.428 124.246 120.570 0.415 0.000 2.488 70 I HA 0.671 4.841 4.170 0.000 0.000 0.299 70 I C -0.017 176.237 176.117 0.228 0.000 0.984 70 I CA -0.002 61.463 61.300 0.274 0.000 1.250 70 I CB 0.900 39.017 38.000 0.196 0.000 1.389 70 I HN 0.806 nan 8.210 nan 0.000 0.488 71 S N 6.776 122.630 115.700 0.256 0.000 2.618 71 S HA 0.719 5.189 4.470 0.000 0.000 0.277 71 S C -0.838 173.952 174.600 0.317 0.000 1.138 71 S CA -1.033 57.313 58.200 0.243 0.000 0.844 71 S CB 2.222 65.544 63.200 0.204 0.000 1.127 71 S HN 0.709 nan 8.310 nan 0.000 0.474 72 R N 0.003 120.654 120.500 0.252 0.000 2.740 72 R HA 0.431 4.771 4.340 0.000 0.000 0.273 72 R C -1.793 174.645 176.300 0.230 0.000 0.998 72 R CA -0.830 55.407 56.100 0.229 0.000 0.900 72 R CB 1.464 31.826 30.300 0.104 0.000 1.223 72 R HN 0.672 nan 8.270 nan 0.000 0.466 73 D N 2.586 123.139 120.400 0.254 0.000 2.371 73 D HA 0.046 4.686 4.640 0.000 0.000 0.256 73 D C -0.220 176.142 176.300 0.104 0.000 1.193 73 D CA 0.283 54.387 54.000 0.173 0.000 0.881 73 D CB 0.934 41.845 40.800 0.186 0.000 1.143 73 D HN 0.100 nan 8.370 nan 0.000 0.473 74 K N 0.618 121.063 120.400 0.074 0.000 2.491 74 K HA 0.137 4.457 4.320 0.000 0.000 0.279 74 K C 1.209 177.836 176.600 0.044 0.000 1.026 74 K CA 0.634 56.950 56.287 0.049 0.000 1.070 74 K CB 0.317 32.840 32.500 0.037 0.000 0.887 74 K HN 0.723 nan 8.250 nan 0.000 0.481 75 G N 2.579 111.402 108.800 0.038 0.000 2.159 75 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 75 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 75 G C -0.312 174.615 174.900 0.045 0.000 0.977 75 G CA 0.415 45.536 45.100 0.035 0.000 0.652 75 G HN 0.520 nan 8.290 nan 0.000 0.531 76 K N -0.544 119.892 120.400 0.059 0.000 2.400 76 K HA 0.574 4.894 4.320 0.000 0.000 0.246 76 K C -0.257 176.393 176.600 0.083 0.000 0.995 76 K CA -1.034 55.293 56.287 0.067 0.000 0.840 76 K CB 0.792 33.336 32.500 0.073 0.000 1.293 76 K HN -0.018 nan 8.250 nan 0.000 0.445 77 N N 1.819 120.576 118.700 0.096 0.000 3.209 77 N HA 0.067 4.807 4.740 0.000 0.000 0.309 77 N C -1.102 174.439 175.510 0.051 0.000 1.384 77 N CA -0.021 53.109 53.050 0.134 0.000 1.173 77 N CB 0.258 38.876 38.487 0.218 0.000 1.460 77 N HN 0.636 nan 8.380 nan 0.000 0.534 78 T N -3.264 111.286 114.554 -0.007 0.000 2.907 78 T HA 0.699 5.049 4.350 0.000 0.000 0.292 78 T C -0.362 174.185 174.700 -0.254 0.000 1.043 78 T CA -0.888 61.121 62.100 -0.151 0.000 1.003 78 T CB 2.426 71.239 68.868 -0.092 0.000 1.084 78 T HN -0.118 nan 8.240 nan 0.000 0.483 79 V N 2.058 121.681 119.914 -0.484 0.000 2.969 79 V HA 0.711 4.831 4.120 0.000 0.000 0.304 79 V C -2.246 173.659 176.094 -0.314 0.000 1.192 79 V CA -0.878 61.254 62.300 -0.280 0.000 0.962 79 V CB 1.942 33.680 31.823 -0.141 0.000 1.045 79 V HN 1.002 nan 8.190 nan 0.000 0.428 80 Y N 5.271 125.784 120.300 0.356 0.000 2.545 80 Y HA 0.821 5.371 4.550 0.001 0.000 0.348 80 Y C -0.640 175.348 175.900 0.147 0.000 1.002 80 Y CA -1.001 57.251 58.100 0.254 0.000 1.039 80 Y CB 2.205 40.731 38.460 0.110 0.000 1.271 80 Y HN 0.575 nan 8.280 nan 0.000 0.467 81 L N 2.781 123.986 121.223 -0.030 0.000 2.446 81 L HA 0.518 4.858 4.340 0.000 0.000 0.268 81 L C -0.686 176.004 176.870 -0.300 0.000 0.975 81 L CA -0.491 54.182 54.840 -0.277 0.000 0.848 81 L CB 1.327 42.867 42.059 -0.864 0.000 1.225 81 L HN 0.742 nan 8.230 nan 0.000 0.410 85 S N -0.149 115.573 115.700 0.036 0.000 3.559 85 S HA -0.214 4.257 4.470 0.000 0.000 0.369 85 S C 0.448 175.088 174.600 0.067 0.000 0.987 85 S CA 0.183 58.406 58.200 0.038 0.000 1.187 85 S CB -1.389 61.828 63.200 0.029 0.000 0.914 85 S HN 0.306 nan 8.310 nan 0.000 0.480 86 L N 0.703 121.967 121.223 0.069 0.000 2.461 86 L HA 0.214 4.554 4.340 0.000 0.000 0.272 86 L C 0.791 177.701 176.870 0.066 0.000 1.197 86 L CA 0.659 55.556 54.840 0.097 0.000 0.836 86 L CB 0.380 42.468 42.059 0.049 0.000 1.105 86 L HN 0.234 nan 8.230 nan 0.000 0.477 87 K N 2.971 123.417 120.400 0.077 0.000 2.385 87 K HA 0.339 4.659 4.320 0.000 0.000 0.248 87 K C -1.936 174.699 176.600 0.058 0.000 0.955 87 K CA -1.725 54.592 56.287 0.051 0.000 0.816 87 K CB 1.815 34.337 32.500 0.036 0.000 1.250 87 K HN 0.115 nan 8.250 nan 0.000 0.434 88 P HA -0.279 nan 4.420 nan 0.000 0.217 88 P C 0.718 178.050 177.300 0.053 0.000 1.151 88 P CA 1.447 64.572 63.100 0.042 0.000 0.849 88 P CB 0.169 31.886 31.700 0.028 0.000 0.787 89 E N -0.803 119.425 120.200 0.047 0.000 2.409 89 E HA -0.168 4.182 4.350 0.000 0.000 0.198 89 E C 0.691 177.338 176.600 0.077 0.000 1.024 89 E CA 0.959 57.387 56.400 0.046 0.000 0.861 89 E CB -0.852 28.863 29.700 0.025 0.000 0.788 89 E HN 0.351 nan 8.360 nan 0.000 0.521 90 D N 1.427 121.900 120.400 0.121 0.000 2.349 90 D HA 0.002 4.642 4.640 0.000 0.000 0.215 90 D C 0.015 176.472 176.300 0.262 0.000 1.016 90 D CA 0.335 54.471 54.000 0.227 0.000 0.870 90 D CB 0.086 41.063 40.800 0.294 0.000 0.917 90 D HN 0.029 nan 8.370 nan 0.000 0.524 91 T N 1.616 116.269 114.554 0.165 0.000 2.831 91 T HA 0.366 4.716 4.350 0.000 0.000 0.291 91 T C 0.240 175.032 174.700 0.154 0.000 0.981 91 T CA 0.181 62.373 62.100 0.153 0.000 1.174 91 T CB 0.649 69.570 68.868 0.089 0.000 0.929 91 T HN 0.167 nan 8.240 nan 0.000 0.532 92 A N 3.256 126.198 122.820 0.204 0.000 2.522 92 A HA 0.595 4.915 4.320 0.000 0.000 0.291 92 A C -0.312 177.358 177.584 0.143 0.000 1.039 92 A CA -1.051 51.042 52.037 0.093 0.000 0.643 92 A CB 0.766 19.704 19.000 -0.103 0.000 1.310 92 A HN 0.543 nan 8.150 nan 0.000 0.436 93 T N 1.716 116.300 114.554 0.050 0.000 2.749 93 T HA 0.524 4.874 4.350 0.000 0.000 0.295 93 T C -1.028 173.628 174.700 -0.074 0.000 0.936 93 T CA 0.723 62.821 62.100 -0.002 0.000 1.060 93 T CB -0.316 68.503 68.868 -0.082 0.000 0.904 93 T HN 0.321 nan 8.240 nan 0.000 0.500 94 Y N 2.224 122.469 120.300 -0.093 0.000 2.342 94 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 94 Y C -0.310 175.630 175.900 0.066 0.000 1.067 94 Y CA -1.049 57.116 58.100 0.109 0.000 1.128 94 Y CB 0.929 39.460 38.460 0.119 0.000 1.200 94 Y HN 0.571 nan 8.280 nan 0.000 0.464 95 Y N 1.532 122.150 120.300 0.530 0.000 2.350 95 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 95 Y C 0.017 176.067 175.900 0.250 0.000 0.961 95 Y CA -1.032 57.316 58.100 0.413 0.000 1.100 95 Y CB 1.389 40.109 38.460 0.433 0.000 1.179 95 Y HN 0.665 nan 8.280 nan 0.000 0.454 96 c N 3.442 122.008 118.600 -0.057 0.000 2.601 96 c HA 0.865 5.436 4.570 0.000 0.000 0.409 96 c C 0.233 174.032 174.090 -0.484 0.000 1.293 96 c CA -0.123 55.768 56.329 -0.729 0.000 2.101 96 c CB -1.272 40.720 42.510 -0.864 0.000 2.639 96 c HN 0.889 nan 8.230 nan 0.000 0.592 97 A N 3.941 126.333 122.820 -0.713 0.000 2.475 97 A HA 0.944 5.264 4.320 0.000 0.000 0.301 97 A C -0.827 176.355 177.584 -0.669 0.000 1.059 97 A CA 0.009 51.442 52.037 -1.007 0.000 0.710 97 A CB 1.436 19.358 19.000 -1.796 0.000 1.288 97 A HN 2.045 nan 8.150 nan 0.000 0.408 98 A N -0.217 122.261 122.820 -0.571 0.000 2.486 98 A HA 0.792 5.113 4.320 0.000 0.000 0.300 98 A C 0.585 177.823 177.584 -0.577 0.000 1.048 98 A CA 0.070 51.734 52.037 -0.622 0.000 0.696 98 A CB 1.019 19.238 19.000 -1.302 0.000 1.278 98 A HN 2.775 nan 8.150 nan 0.000 0.405 99 G N 0.218 108.781 108.800 -0.395 0.000 2.141 99 G HA2 0.164 4.124 3.960 0.000 0.000 0.231 99 G HA3 0.164 4.124 3.960 0.000 0.000 0.231 99 G C 0.796 175.490 174.900 -0.343 0.000 0.984 99 G CA 0.651 45.640 45.100 -0.185 0.000 0.660 99 G HN 1.916 nan 8.290 nan 0.000 0.525 100 G N -1.056 107.218 108.800 -0.878 0.000 2.940 100 G HA2 0.664 4.624 3.960 0.000 0.000 0.164 100 G HA3 0.664 4.624 3.960 0.000 0.000 0.164 100 G C -0.850 173.670 174.900 -0.633 0.000 1.326 100 G CA -0.476 43.907 45.100 -1.195 0.000 1.020 100 G HN 1.049 nan 8.290 nan 0.000 0.586 101 Y N 0.500 120.359 120.300 -0.735 0.000 2.396 101 Y HA 0.404 4.954 4.550 0.001 0.000 0.332 101 Y C 0.573 176.147 175.900 -0.544 0.000 1.034 101 Y CA -0.535 57.272 58.100 -0.489 0.000 1.057 101 Y CB 0.806 39.126 38.460 -0.234 0.000 1.220 101 Y HN 0.992 nan 8.280 nan 0.000 0.440 102 E N 2.611 121.860 120.200 -1.586 0.000 3.333 102 E HA -0.342 4.008 4.350 0.000 0.000 0.342 102 E C -0.401 175.966 176.600 -0.388 0.000 1.501 102 E CA 1.711 57.442 56.400 -1.116 0.000 1.770 102 E CB -0.901 28.203 29.700 -0.994 0.000 1.817 102 E HN 0.738 nan 8.360 nan 0.000 0.485 103 L N 0.425 121.530 121.223 -0.195 0.000 2.872 103 L HA 0.229 4.569 4.340 0.000 0.000 0.245 103 L C 0.756 177.756 176.870 0.216 0.000 1.211 103 L CA -0.136 54.675 54.840 -0.048 0.000 1.013 103 L CB 0.140 42.111 42.059 -0.148 0.000 1.326 103 L HN 0.161 nan 8.230 nan 0.000 0.525 104 R N 0.885 121.538 120.500 0.256 0.000 2.419 104 R HA -0.006 4.335 4.340 0.000 0.000 0.305 104 R C 1.285 177.827 176.300 0.404 0.000 1.242 104 R CA -0.094 56.162 56.100 0.260 0.000 1.105 104 R CB 0.188 30.581 30.300 0.156 0.000 1.116 104 R HN 0.081 nan 8.270 nan 0.000 0.523 105 D N 3.087 123.722 120.400 0.392 0.000 2.133 105 D HA -0.241 4.399 4.640 0.000 0.000 0.192 105 D C 0.959 177.398 176.300 0.232 0.000 1.001 105 D CA 1.638 55.755 54.000 0.195 0.000 0.844 105 D CB 0.397 41.246 40.800 0.080 0.000 0.944 105 D HN 0.483 nan 8.370 nan 0.000 0.447 106 R N -0.691 119.902 120.500 0.154 0.000 2.241 106 R HA -0.078 4.263 4.340 0.000 0.000 0.224 106 R C 2.158 178.526 176.300 0.114 0.000 1.101 106 R CA 1.461 57.625 56.100 0.106 0.000 0.995 106 R CB -0.276 30.060 30.300 0.059 0.000 0.870 106 R HN 0.360 nan 8.270 nan 0.000 0.463 107 T N -3.131 111.495 114.554 0.121 0.000 3.081 107 T HA -0.004 4.346 4.350 0.000 0.000 0.255 107 T C 0.329 174.958 174.700 -0.118 0.000 1.113 107 T CA 0.197 62.291 62.100 -0.011 0.000 1.082 107 T CB -0.020 68.812 68.868 -0.060 0.000 0.939 107 T HN -0.006 nan 8.240 nan 0.000 0.506 108 Y N 0.796 121.083 120.300 -0.022 0.000 2.326 108 Y HA 0.616 5.167 4.550 0.000 0.000 0.337 108 Y C 1.450 177.329 175.900 -0.036 0.000 1.023 108 Y CA -0.555 57.435 58.100 -0.184 0.000 1.143 108 Y CB 1.739 39.864 38.460 -0.559 0.000 1.183 108 Y HN 0.113 nan 8.280 nan 0.000 0.485 109 G N 1.583 110.386 108.800 0.006 0.000 2.848 109 G HA2 0.015 3.976 3.960 0.000 0.000 0.213 109 G HA3 0.015 3.976 3.960 0.000 0.000 0.213 109 G C -0.064 174.883 174.900 0.078 0.000 1.101 109 G CA 0.083 45.242 45.100 0.097 0.000 0.778 109 G HN 0.416 nan 8.290 nan 0.000 0.536 110 Q N 0.038 119.732 119.800 -0.176 0.000 2.322 110 Q HA 0.564 4.904 4.340 0.000 0.000 0.265 110 Q C -1.973 173.798 176.000 -0.382 0.000 0.985 110 Q CA -0.744 54.947 55.803 -0.187 0.000 0.849 110 Q CB 1.271 29.816 28.738 -0.322 0.000 1.274 110 Q HN 0.245 nan 8.270 nan 0.000 0.449 111 W N 1.964 123.195 121.300 -0.116 0.000 2.883 111 W HA 0.700 5.360 4.660 -0.000 0.000 0.335 111 W C 0.496 176.994 176.519 -0.035 0.000 1.083 111 W CA -0.919 56.362 57.345 -0.106 0.000 1.233 111 W CB 1.862 31.243 29.460 -0.131 0.000 1.412 111 W HN 0.789 nan 8.180 nan 0.000 0.490 112 G N 0.725 109.657 108.800 0.220 0.000 2.651 112 G HA2 0.132 4.092 3.960 0.000 0.000 0.260 112 G HA3 0.132 4.092 3.960 0.000 0.000 0.260 112 G C 0.290 175.374 174.900 0.306 0.000 1.216 112 G CA -0.364 44.850 45.100 0.189 0.000 0.913 112 G HN 0.644 nan 8.290 nan 0.000 0.535 113 Q N -0.529 119.395 119.800 0.207 0.000 2.378 113 Q HA 0.268 4.608 4.340 0.000 0.000 0.205 113 Q C 1.120 177.223 176.000 0.170 0.000 0.954 113 Q CA 0.651 56.574 55.803 0.199 0.000 0.901 113 Q CB 0.266 29.072 28.738 0.113 0.000 0.981 113 Q HN 1.001 nan 8.270 nan 0.000 0.483 114 G N 0.424 109.227 108.800 0.005 0.000 2.911 114 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 114 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 114 G C -0.714 174.086 174.900 -0.168 0.000 1.136 114 G CA -0.768 44.054 45.100 -0.463 0.000 0.764 114 G HN -0.017 nan 8.290 nan 0.000 0.626 115 T N 2.019 116.508 114.554 -0.108 0.000 2.841 115 T HA 0.534 4.884 4.350 0.000 0.000 0.285 115 T C 0.116 174.825 174.700 0.015 0.000 0.991 115 T CA -0.447 61.650 62.100 -0.004 0.000 0.966 115 T CB 1.772 70.672 68.868 0.054 0.000 0.962 115 T HN 0.862 nan 8.240 nan 0.000 0.438 116 Q N 2.448 122.255 119.800 0.011 0.000 2.332 116 Q HA 0.426 4.767 4.340 0.000 0.000 0.263 116 Q C -1.103 174.917 176.000 0.033 0.000 0.979 116 Q CA -0.016 55.812 55.803 0.041 0.000 0.885 116 Q CB 0.543 29.295 28.738 0.023 0.000 1.218 116 Q HN 0.480 nan 8.270 nan 0.000 0.405 117 V N 4.315 124.281 119.914 0.087 0.000 2.444 117 V HA 0.486 4.606 4.120 0.000 0.000 0.294 117 V C -0.644 175.487 176.094 0.061 0.000 1.022 117 V CA -0.633 61.670 62.300 0.006 0.000 0.850 117 V CB 2.083 33.828 31.823 -0.129 0.000 0.992 117 V HN 0.885 nan 8.190 nan 0.000 0.426 118 T N 4.503 119.069 114.554 0.020 0.000 2.815 118 T HA 0.493 4.843 4.350 0.000 0.000 0.289 118 T C -0.448 174.263 174.700 0.018 0.000 1.000 118 T CA -0.353 61.766 62.100 0.031 0.000 0.958 118 T CB 1.458 70.338 68.868 0.020 0.000 0.944 118 T HN 0.311 nan 8.240 nan 0.000 0.442 119 V N 4.246 124.179 119.914 0.032 0.000 2.350 119 V HA 0.502 4.622 4.120 0.000 0.000 0.276 119 V C 0.568 176.674 176.094 0.020 0.000 1.028 119 V CA -0.815 61.498 62.300 0.023 0.000 0.860 119 V CB 1.157 33.004 31.823 0.039 0.000 0.990 119 V HN 1.026 nan 8.190 nan 0.000 0.453 120 S N 3.765 119.472 115.700 0.011 0.000 2.654 120 S HA 0.849 5.319 4.470 0.000 0.000 0.283 120 S C -0.075 174.530 174.600 0.009 0.000 1.180 120 S CA -0.285 57.921 58.200 0.010 0.000 1.021 120 S CB 1.935 65.138 63.200 0.005 0.000 1.018 120 S HN 0.998 nan 8.310 nan 0.000 0.532 121 S N 0.000 115.705 115.700 0.009 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.205 58.200 0.008 0.000 1.107 121 S CB 0.000 63.206 63.200 0.010 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517