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 2j71_1_A DATA FIRST_RESID 5 DATA SEQUENCE TETTIVVHYH RYDGKYDGWN LWIWPVEPVS QEGKAYQFTG EDDFGKVAVV DATA SEQUENCE KLPMDLTKVG IIVRLNEWQA KDVAKDRFIE IKDGKAEVWI LQGVEEIFYE DATA SEQUENCE KP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.695 174.700 -0.009 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 E N 1.015 121.208 120.200 -0.011 0.000 2.322 6 E HA 0.561 4.913 4.350 0.004 0.000 0.257 6 E C -0.409 176.177 176.600 -0.023 0.000 1.155 6 E CA -0.775 55.615 56.400 -0.016 0.000 0.936 6 E CB 0.850 30.541 29.700 -0.015 0.000 1.130 6 E HN 0.497 nan 8.360 nan 0.000 0.465 7 T N 0.965 115.499 114.554 -0.032 0.000 2.807 7 T HA 0.372 4.724 4.350 0.004 0.000 0.279 7 T C -0.753 173.909 174.700 -0.064 0.000 0.993 7 T CA -0.592 61.481 62.100 -0.045 0.000 0.970 7 T CB 1.384 70.222 68.868 -0.051 0.000 0.950 7 T HN 0.268 nan 8.240 nan 0.000 0.441 8 T N 3.717 118.232 114.554 -0.066 0.000 2.847 8 T HA 0.562 4.915 4.350 0.004 0.000 0.291 8 T C -0.366 174.273 174.700 -0.101 0.000 0.998 8 T CA -0.464 61.585 62.100 -0.085 0.000 0.967 8 T CB 0.425 69.256 68.868 -0.062 0.000 0.954 8 T HN 0.417 nan 8.240 nan 0.000 0.441 9 I N 3.009 123.489 120.570 -0.150 0.000 2.389 9 I HA 0.444 4.616 4.170 0.004 0.000 0.288 9 I C -0.367 175.626 176.117 -0.207 0.000 0.999 9 I CA -1.091 60.107 61.300 -0.171 0.000 1.129 9 I CB 1.819 39.697 38.000 -0.204 0.000 1.288 9 I HN 0.268 nan 8.210 nan 0.000 0.444 10 V N 7.268 127.051 119.914 -0.218 0.000 2.370 10 V HA 0.379 4.501 4.120 0.004 0.000 0.279 10 V C 0.000 175.849 176.094 -0.408 0.000 1.029 10 V CA -0.610 61.507 62.300 -0.306 0.000 0.870 10 V CB 1.660 33.302 31.823 -0.301 0.000 0.984 10 V HN 0.408 nan 8.190 nan 0.000 0.451 11 V N 5.068 124.746 119.914 -0.392 0.000 2.448 11 V HA 0.464 4.586 4.120 0.004 0.000 0.295 11 V C -0.388 175.512 176.094 -0.323 0.000 1.025 11 V CA -0.708 61.413 62.300 -0.300 0.000 0.859 11 V CB 1.507 33.261 31.823 -0.114 0.000 0.988 11 V HN 0.812 nan 8.190 nan 0.000 0.431 12 H N 4.208 123.168 119.070 -0.183 0.000 2.467 12 H HA 0.477 5.037 4.556 0.005 0.000 0.326 12 H C -1.479 174.098 175.328 0.415 0.000 1.094 12 H CA -0.317 55.724 56.048 -0.011 0.000 1.253 12 H CB 2.147 31.584 29.762 -0.542 0.000 1.439 12 H HN 0.660 nan 8.280 nan 0.000 0.479 13 Y N 2.294 122.824 120.300 0.384 0.000 2.421 13 Y HA 0.262 4.816 4.550 0.007 0.000 0.339 13 Y C -1.338 174.680 175.900 0.197 0.000 0.996 13 Y CA -0.989 57.297 58.100 0.310 0.000 1.046 13 Y CB 1.310 39.805 38.460 0.059 0.000 1.226 13 Y HN 0.715 nan 8.280 nan 0.000 0.445 14 H N 5.038 123.881 119.070 -0.380 0.000 2.609 14 H HA 0.637 5.195 4.556 0.004 0.000 0.344 14 H C -1.218 173.662 175.328 -0.747 0.000 1.040 14 H CA -0.714 54.962 56.048 -0.621 0.000 1.216 14 H CB 0.990 30.130 29.762 -1.037 0.000 1.529 14 H HN 0.735 nan 8.280 nan 0.000 0.519 15 R N 4.298 124.027 120.500 -1.286 0.000 2.387 15 R HA 0.091 4.433 4.340 0.004 0.000 0.314 15 R C 0.097 175.741 176.300 -1.093 0.000 0.958 15 R CA -0.708 54.650 56.100 -1.238 0.000 0.846 15 R CB 0.850 30.262 30.300 -1.480 0.000 1.147 15 R HN 0.752 nan 8.270 nan 0.000 0.447 16 Y N 1.165 121.156 120.300 -0.514 0.000 2.352 16 Y HA -0.113 4.440 4.550 0.005 0.000 0.292 16 Y C 1.294 177.040 175.900 -0.258 0.000 1.136 16 Y CA 1.218 59.174 58.100 -0.240 0.000 1.227 16 Y CB -0.333 38.086 38.460 -0.068 0.000 0.991 16 Y HN 0.551 nan 8.280 nan 0.000 0.545 17 D N -0.280 119.823 120.400 -0.494 0.000 2.363 17 D HA 0.054 4.696 4.640 0.004 0.000 0.220 17 D C 1.972 178.087 176.300 -0.309 0.000 0.994 17 D CA 0.722 54.549 54.000 -0.288 0.000 0.890 17 D CB -0.619 39.996 40.800 -0.308 0.000 0.906 17 D HN 0.545 nan 8.370 nan 0.000 0.530 18 G N 0.297 108.800 108.800 -0.496 0.000 2.175 18 G HA2 -0.357 3.605 3.960 0.004 0.000 0.265 18 G HA3 -0.357 3.605 3.960 0.004 0.000 0.265 18 G C 0.128 174.784 174.900 -0.406 0.000 0.979 18 G CA 0.441 45.279 45.100 -0.437 0.000 0.663 18 G HN 0.481 nan 8.290 nan 0.000 0.533 19 K N 0.065 120.187 120.400 -0.463 0.000 2.357 19 K HA 0.458 4.780 4.320 0.004 0.000 0.251 19 K C 0.104 176.641 176.600 -0.104 0.000 1.069 19 K CA -0.623 55.556 56.287 -0.180 0.000 0.994 19 K CB 0.418 32.875 32.500 -0.071 0.000 1.411 19 K HN 0.330 nan 8.250 nan 0.000 0.450 20 Y N 0.061 120.425 120.300 0.108 0.000 2.482 20 Y HA 0.018 4.570 4.550 0.003 0.000 0.270 20 Y C 0.286 176.406 175.900 0.367 0.000 1.152 20 Y CA -0.464 57.788 58.100 0.254 0.000 1.292 20 Y CB 0.308 38.819 38.460 0.085 0.000 1.070 20 Y HN 0.432 nan 8.280 nan 0.000 0.528 21 D N 0.465 121.067 120.400 0.336 0.000 2.531 21 D HA 0.189 4.831 4.640 0.004 0.000 0.239 21 D C 1.385 177.750 176.300 0.108 0.000 1.144 21 D CA 1.768 55.885 54.000 0.195 0.000 0.869 21 D CB 0.642 41.504 40.800 0.105 0.000 1.160 21 D HN 0.512 nan 8.370 nan 0.000 0.484 22 G N 2.027 110.870 108.800 0.071 0.000 2.225 22 G HA2 -0.295 3.667 3.960 0.004 0.000 0.254 22 G HA3 -0.295 3.667 3.960 0.004 0.000 0.254 22 G C 0.057 174.888 174.900 -0.114 0.000 0.988 22 G CA -0.191 44.864 45.100 -0.076 0.000 0.625 22 G HN 0.484 nan 8.290 nan 0.000 0.527 23 W N 2.922 124.324 121.300 0.170 0.000 2.253 23 W HA 0.558 5.221 4.660 0.005 0.000 0.322 23 W C 0.755 177.397 176.519 0.204 0.000 1.342 23 W CA 0.294 57.768 57.345 0.216 0.000 1.218 23 W CB 0.553 30.250 29.460 0.394 0.000 1.205 23 W HN 0.458 nan 8.180 nan 0.000 0.551 24 N N 2.440 121.295 118.700 0.259 0.000 2.610 24 N HA 0.462 5.204 4.740 0.004 0.000 0.264 24 N C -1.856 173.623 175.510 -0.051 0.000 1.348 24 N CA -0.934 52.101 53.050 -0.025 0.000 0.819 24 N CB 1.266 39.707 38.487 -0.076 0.000 1.521 24 N HN 0.315 nan 8.380 nan 0.000 0.497 25 L N 0.541 121.662 121.223 -0.169 0.000 2.265 25 L HA 0.323 4.665 4.340 0.004 0.000 0.288 25 L C 0.168 177.125 176.870 0.144 0.000 1.058 25 L CA -0.862 53.965 54.840 -0.022 0.000 0.809 25 L CB 1.057 43.025 42.059 -0.150 0.000 1.179 25 L HN 0.445 nan 8.230 nan 0.000 0.429 26 W N 6.557 127.864 121.300 0.013 0.000 2.529 26 W HA 0.308 4.956 4.660 -0.019 0.000 0.319 26 W C -0.937 175.791 176.519 0.348 0.000 1.362 26 W CA -0.157 57.294 57.345 0.176 0.000 1.348 26 W CB 0.490 30.060 29.460 0.183 0.000 1.403 26 W HN 0.415 nan 8.180 nan 0.000 0.519 27 I N 7.761 128.340 120.570 0.015 0.000 2.498 27 I HA 0.362 4.535 4.170 0.004 0.000 0.290 27 I C -0.928 175.226 176.117 0.060 0.000 1.032 27 I CA -0.763 60.563 61.300 0.044 0.000 1.073 27 I CB 1.463 39.401 38.000 -0.103 0.000 1.251 27 I HN 0.394 nan 8.210 nan 0.000 0.426 28 W N 6.472 127.709 121.300 -0.106 0.000 2.883 28 W HA 0.671 5.332 4.660 0.002 0.000 0.335 28 W C -3.204 173.332 176.519 0.028 0.000 1.083 28 W CA -2.558 54.759 57.345 -0.047 0.000 1.233 28 W CB 0.390 29.874 29.460 0.040 0.000 1.412 28 W HN 0.079 nan 8.180 nan 0.000 0.490 29 P HA -0.057 nan 4.420 nan 0.000 0.264 29 P C 0.401 177.750 177.300 0.081 0.000 1.193 29 P CA 0.141 63.265 63.100 0.040 0.000 0.763 29 P CB 1.357 33.099 31.700 0.070 0.000 0.810 30 V N 1.951 121.867 119.914 0.003 0.000 3.090 30 V HA 0.164 4.287 4.120 0.004 0.000 0.237 30 V C 0.500 176.614 176.094 0.034 0.000 1.209 30 V CA 1.095 63.430 62.300 0.058 0.000 1.209 30 V CB 0.051 31.888 31.823 0.022 0.000 0.971 30 V HN 0.434 nan 8.190 nan 0.000 0.477 31 E N 0.601 120.801 120.200 0.000 0.000 2.314 31 E HA 0.337 4.689 4.350 0.004 0.000 0.272 31 E C -2.359 174.239 176.600 -0.004 0.000 0.884 31 E CA -1.776 54.622 56.400 -0.004 0.000 0.753 31 E CB 2.231 31.916 29.700 -0.026 0.000 1.213 31 E HN 0.007 nan 8.360 nan 0.000 0.432 32 P HA -0.019 nan 4.420 nan 0.000 0.241 32 P C 0.552 177.863 177.300 0.019 0.000 1.191 32 P CA 0.488 63.592 63.100 0.005 0.000 0.771 32 P CB 0.292 31.994 31.700 0.003 0.000 0.929 33 V N -4.123 115.810 119.914 0.031 0.000 2.735 33 V HA 0.637 4.759 4.120 0.004 0.000 0.310 33 V C -0.382 175.759 176.094 0.080 0.000 1.061 33 V CA -0.973 61.356 62.300 0.049 0.000 0.913 33 V CB 1.953 33.802 31.823 0.044 0.000 1.005 33 V HN -0.245 nan 8.190 nan 0.000 0.428 34 S N 3.986 119.750 115.700 0.107 0.000 2.457 34 S HA 0.612 5.084 4.470 0.004 0.000 0.289 34 S C -0.381 174.320 174.600 0.169 0.000 1.163 34 S CA -0.568 57.739 58.200 0.179 0.000 1.078 34 S CB 0.737 64.053 63.200 0.193 0.000 0.987 34 S HN 0.880 nan 8.310 nan 0.000 0.482 35 Q N 1.212 121.142 119.800 0.217 0.000 2.528 35 Q HA 0.351 4.693 4.340 0.004 0.000 0.289 35 Q C -0.837 175.284 176.000 0.202 0.000 1.091 35 Q CA -1.212 54.691 55.803 0.166 0.000 0.797 35 Q CB 1.059 29.869 28.738 0.119 0.000 1.466 35 Q HN 0.510 nan 8.270 nan 0.000 0.436 36 E N 0.725 121.004 120.200 0.133 0.000 2.467 36 E HA 0.054 4.406 4.350 0.004 0.000 0.264 36 E C 0.032 176.698 176.600 0.110 0.000 1.020 36 E CA 0.346 56.823 56.400 0.128 0.000 0.945 36 E CB 0.239 29.999 29.700 0.100 0.000 0.942 36 E HN 0.702 nan 8.360 nan 0.000 0.449 37 G N 1.158 110.004 108.800 0.077 0.000 2.528 37 G HA2 0.395 4.358 3.960 0.004 0.000 0.289 37 G HA3 0.395 4.358 3.960 0.004 0.000 0.289 37 G C -0.351 173.972 174.900 -0.962 0.000 1.192 37 G CA -0.358 44.484 45.100 -0.430 0.000 0.921 37 G HN 0.342 nan 8.290 nan 0.000 0.512 38 K N -0.863 118.847 120.400 -1.150 0.000 2.482 38 K HA 0.674 4.996 4.320 0.004 0.000 0.257 38 K C -0.577 175.484 176.600 -0.899 0.000 0.969 38 K CA -0.752 54.969 56.287 -0.942 0.000 0.842 38 K CB 2.115 34.249 32.500 -0.610 0.000 1.359 38 K HN 0.672 nan 8.250 nan 0.000 0.441 39 A N 2.199 124.676 122.820 -0.571 0.000 2.306 39 A HA 0.603 4.925 4.320 0.004 0.000 0.314 39 A C -1.602 175.658 177.584 -0.541 0.000 1.164 39 A CA -0.332 51.546 52.037 -0.265 0.000 0.822 39 A CB 0.171 19.132 19.000 -0.065 0.000 1.130 39 A HN 0.605 nan 8.150 nan 0.000 0.496 40 Y N 0.444 120.637 120.300 -0.178 0.000 2.442 40 Y HA 0.409 4.971 4.550 0.021 0.000 0.344 40 Y C 0.344 176.076 175.900 -0.281 0.000 0.976 40 Y CA -0.507 57.469 58.100 -0.208 0.000 1.040 40 Y CB 1.996 40.321 38.460 -0.225 0.000 1.228 40 Y HN 0.698 nan 8.280 nan 0.000 0.451 41 Q N 2.017 121.765 119.800 -0.086 0.000 2.222 41 Q HA 0.408 4.750 4.340 0.004 0.000 0.252 41 Q C -1.206 174.700 176.000 -0.156 0.000 0.926 41 Q CA -0.994 54.734 55.803 -0.125 0.000 0.899 41 Q CB 1.493 30.216 28.738 -0.026 0.000 1.250 41 Q HN 0.523 nan 8.270 nan 0.000 0.441 42 F N 0.739 120.717 119.950 0.046 0.000 2.529 42 F HA 0.010 4.543 4.527 0.010 0.000 0.365 42 F C 1.536 177.339 175.800 0.005 0.000 1.102 42 F CA 0.299 58.309 58.000 0.018 0.000 1.271 42 F CB 0.742 39.757 39.000 0.024 0.000 1.120 42 F HN 0.564 nan 8.300 nan 0.000 0.579 43 T N -1.225 113.426 114.554 0.161 0.000 3.010 43 T HA 0.529 4.882 4.350 0.004 0.000 0.257 43 T C 0.580 175.320 174.700 0.065 0.000 1.020 43 T CA 0.190 62.340 62.100 0.084 0.000 0.938 43 T CB 0.047 68.942 68.868 0.045 0.000 1.049 43 T HN 0.747 nan 8.240 nan 0.000 0.522 44 G N 0.591 109.435 108.800 0.073 0.000 2.721 44 G HA2 0.652 4.614 3.960 0.004 0.000 0.296 44 G HA3 0.652 4.614 3.960 0.004 0.000 0.296 44 G C -2.184 172.717 174.900 0.001 0.000 1.383 44 G CA -1.083 44.037 45.100 0.034 0.000 0.788 44 G HN 0.350 nan 8.290 nan 0.000 0.500 45 E N -0.399 119.800 120.200 -0.001 0.000 2.383 45 E HA 0.579 4.931 4.350 0.004 0.000 0.275 45 E C -1.553 175.075 176.600 0.047 0.000 0.918 45 E CA -0.967 55.423 56.400 -0.016 0.000 0.764 45 E CB 2.778 32.437 29.700 -0.069 0.000 1.252 45 E HN 0.567 nan 8.360 nan 0.000 0.449 46 D N -0.014 120.442 120.400 0.094 0.000 2.837 46 D HA 0.192 4.834 4.640 0.004 0.000 0.294 46 D C 0.005 176.383 176.300 0.131 0.000 1.158 46 D CA -0.540 53.536 54.000 0.127 0.000 1.073 46 D CB 0.046 40.959 40.800 0.188 0.000 1.419 46 D HN 0.204 nan 8.370 nan 0.000 0.584 47 D N -0.944 119.542 120.400 0.142 0.000 2.178 47 D HA -0.047 4.595 4.640 0.004 0.000 0.202 47 D C 1.429 177.828 176.300 0.165 0.000 0.974 47 D CA 0.676 54.748 54.000 0.120 0.000 0.841 47 D CB -0.318 40.536 40.800 0.090 0.000 0.953 47 D HN 0.294 nan 8.370 nan 0.000 0.478 48 F N 0.504 120.506 119.950 0.087 0.000 2.186 48 F HA 0.132 4.660 4.527 0.002 0.000 0.299 48 F C 1.363 177.303 175.800 0.233 0.000 1.090 48 F CA 1.524 59.597 58.000 0.122 0.000 1.307 48 F CB 0.252 39.364 39.000 0.186 0.000 1.019 48 F HN 0.055 nan 8.300 nan 0.000 0.489 49 G N -0.272 108.641 108.800 0.188 0.000 2.403 49 G HA2 0.083 4.045 3.960 0.004 0.000 0.223 49 G HA3 0.083 4.045 3.960 0.004 0.000 0.223 49 G C -1.319 173.489 174.900 -0.153 0.000 1.287 49 G CA -0.931 44.142 45.100 -0.045 0.000 0.982 49 G HN -0.050 nan 8.290 nan 0.000 0.471 50 K N -0.133 119.983 120.400 -0.473 0.000 2.219 50 K HA 0.645 4.967 4.320 0.004 0.000 0.258 50 K C -0.216 176.281 176.600 -0.172 0.000 1.008 50 K CA -0.230 55.744 56.287 -0.522 0.000 0.928 50 K CB 1.475 33.238 32.500 -1.228 0.000 0.983 50 K HN 0.556 nan 8.250 nan 0.000 0.484 51 V N 0.660 120.577 119.914 0.005 0.000 2.638 51 V HA 0.592 4.714 4.120 0.004 0.000 0.306 51 V C -0.692 175.532 176.094 0.217 0.000 1.052 51 V CA -1.118 61.214 62.300 0.054 0.000 0.885 51 V CB 1.835 33.643 31.823 -0.026 0.000 0.999 51 V HN 0.841 nan 8.190 nan 0.000 0.424 52 A N 3.850 126.749 122.820 0.131 0.000 2.371 52 A HA 0.878 5.201 4.320 0.004 0.000 0.311 52 A C -1.024 176.484 177.584 -0.127 0.000 1.068 52 A CA -0.590 51.447 52.037 -0.000 0.000 0.744 52 A CB 1.902 20.814 19.000 -0.147 0.000 1.239 52 A HN 0.718 nan 8.150 nan 0.000 0.435 53 V N 3.303 123.149 119.914 -0.113 0.000 2.313 53 V HA 0.327 4.449 4.120 0.004 0.000 0.278 53 V C -0.318 175.682 176.094 -0.157 0.000 1.017 53 V CA -0.445 61.773 62.300 -0.137 0.000 0.823 53 V CB 1.054 32.823 31.823 -0.091 0.000 1.010 53 V HN 0.614 nan 8.190 nan 0.000 0.443 54 V N 6.225 125.991 119.914 -0.248 0.000 2.370 54 V HA 0.425 4.547 4.120 0.004 0.000 0.279 54 V C 0.157 176.099 176.094 -0.254 0.000 1.029 54 V CA -0.758 61.320 62.300 -0.370 0.000 0.870 54 V CB 1.413 32.819 31.823 -0.695 0.000 0.984 54 V HN 0.779 nan 8.190 nan 0.000 0.451 55 K N 6.379 126.684 120.400 -0.159 0.000 2.274 55 K HA 0.682 5.004 4.320 0.004 0.000 0.262 55 K C -1.281 175.285 176.600 -0.058 0.000 0.961 55 K CA -0.593 55.641 56.287 -0.090 0.000 0.833 55 K CB 2.256 34.730 32.500 -0.043 0.000 1.102 55 K HN 0.467 nan 8.250 nan 0.000 0.436 56 L N 4.075 125.263 121.223 -0.059 0.000 2.329 56 L HA 0.365 4.707 4.340 0.004 0.000 0.279 56 L C -1.937 174.924 176.870 -0.015 0.000 1.014 56 L CA -2.150 52.677 54.840 -0.023 0.000 0.814 56 L CB 1.951 43.988 42.059 -0.036 0.000 1.257 56 L HN 0.400 nan 8.230 nan 0.000 0.424 57 P HA 0.114 nan 4.420 nan 0.000 0.226 57 P C -0.826 176.473 177.300 -0.002 0.000 1.758 57 P CA 0.133 63.232 63.100 -0.002 0.000 0.896 57 P CB -0.092 31.609 31.700 0.003 0.000 1.784 58 M N -3.023 116.574 119.600 -0.006 0.000 2.682 58 M HA 0.486 4.968 4.480 0.004 0.000 0.272 58 M C -1.632 174.663 176.300 -0.010 0.000 1.232 58 M CA -0.917 54.381 55.300 -0.004 0.000 0.849 58 M CB 1.640 34.241 32.600 0.002 0.000 1.695 58 M HN -0.386 nan 8.290 nan 0.000 0.481 59 D N 2.630 123.026 120.400 -0.007 0.000 2.374 59 D HA 0.551 5.194 4.640 0.004 0.000 0.240 59 D C -1.297 174.997 176.300 -0.010 0.000 1.229 59 D CA 0.151 54.146 54.000 -0.009 0.000 0.895 59 D CB 0.341 41.137 40.800 -0.006 0.000 1.046 59 D HN 0.554 nan 8.370 nan 0.000 0.498 60 L N 2.058 123.272 121.223 -0.015 0.000 2.334 60 L HA 0.373 4.715 4.340 0.004 0.000 0.273 60 L C 1.752 178.611 176.870 -0.018 0.000 1.013 60 L CA -0.605 54.224 54.840 -0.017 0.000 0.816 60 L CB 2.125 44.169 42.059 -0.026 0.000 1.278 60 L HN 0.294 nan 8.230 nan 0.000 0.431 61 T N -2.601 111.942 114.554 -0.017 0.000 3.014 61 T HA 0.167 4.520 4.350 0.004 0.000 0.250 61 T C 0.386 175.076 174.700 -0.017 0.000 1.060 61 T CA 0.040 62.130 62.100 -0.017 0.000 1.040 61 T CB 0.355 69.211 68.868 -0.020 0.000 0.971 61 T HN 0.440 nan 8.240 nan 0.000 0.497 62 K N 1.152 121.537 120.400 -0.024 0.000 2.543 62 K HA 0.552 4.874 4.320 0.004 0.000 0.255 62 K C -1.615 174.956 176.600 -0.049 0.000 0.934 62 K CA -0.815 55.458 56.287 -0.023 0.000 0.810 62 K CB 2.801 35.276 32.500 -0.041 0.000 1.315 62 K HN 0.131 nan 8.250 nan 0.000 0.433 63 V N -0.414 119.458 119.914 -0.071 0.000 3.001 63 V HA 0.859 4.982 4.120 0.004 0.000 0.314 63 V C 0.059 175.954 176.094 -0.331 0.000 1.099 63 V CA -0.679 61.494 62.300 -0.211 0.000 0.989 63 V CB 1.611 33.300 31.823 -0.223 0.000 1.040 63 V HN 0.787 nan 8.190 nan 0.000 0.434 64 G N 1.136 109.348 108.800 -0.979 0.000 2.476 64 G HA2 0.698 4.660 3.960 0.004 0.000 0.286 64 G HA3 0.698 4.660 3.960 0.004 0.000 0.286 64 G C -1.075 173.187 174.900 -1.062 0.000 1.177 64 G CA -0.593 43.516 45.100 -1.652 0.000 0.870 64 G HN 1.195 nan 8.290 nan 0.000 0.528 65 I N 0.160 120.350 120.570 -0.634 0.000 2.692 65 I HA 0.594 4.766 4.170 0.004 0.000 0.293 65 I C -1.326 174.880 176.117 0.147 0.000 1.200 65 I CA -1.030 60.214 61.300 -0.094 0.000 1.036 65 I CB 1.965 39.893 38.000 -0.120 0.000 1.258 65 I HN 0.364 nan 8.210 nan 0.000 0.421 66 I N 7.081 127.884 120.570 0.388 0.000 2.619 66 I HA 0.390 4.562 4.170 0.004 0.000 0.292 66 I C -0.924 175.370 176.117 0.296 0.000 1.100 66 I CA -0.992 60.530 61.300 0.370 0.000 1.043 66 I CB 2.203 40.527 38.000 0.540 0.000 1.239 66 I HN 0.132 nan 8.210 nan 0.000 0.420 67 V N 6.387 126.427 119.914 0.210 0.000 2.383 67 V HA 0.486 4.608 4.120 0.004 0.000 0.275 67 V C 0.099 176.415 176.094 0.369 0.000 1.036 67 V CA -0.313 62.078 62.300 0.152 0.000 0.889 67 V CB 1.243 33.065 31.823 -0.001 0.000 0.985 67 V HN 0.815 nan 8.190 nan 0.000 0.459 68 R N 4.589 125.291 120.500 0.336 0.000 2.867 68 R HA 0.805 5.147 4.340 0.004 0.000 0.268 68 R C -1.697 174.560 176.300 -0.072 0.000 1.014 68 R CA -0.994 55.229 56.100 0.206 0.000 0.946 68 R CB 1.735 31.954 30.300 -0.134 0.000 1.208 68 R HN 0.468 nan 8.270 nan 0.000 0.477 69 L N 2.943 123.850 121.223 -0.526 0.000 2.282 69 L HA 0.401 4.743 4.340 0.004 0.000 0.288 69 L C -0.338 176.236 176.870 -0.494 0.000 1.033 69 L CA 0.169 54.426 54.840 -0.971 0.000 0.807 69 L CB 0.702 41.997 42.059 -1.273 0.000 1.209 69 L HN 0.954 nan 8.230 nan 0.000 0.423 70 N N 3.156 121.617 118.700 -0.399 0.000 1.161 70 N HA -0.313 4.429 4.740 0.004 0.000 0.111 70 N C -0.327 174.985 175.510 -0.330 0.000 0.779 70 N CA 1.674 54.555 53.050 -0.281 0.000 0.845 70 N CB -0.407 37.944 38.487 -0.227 0.000 1.034 70 N HN 0.763 nan 8.380 nan 0.000 0.629 71 E N 1.086 121.121 120.200 -0.275 0.000 2.028 71 E HA 0.141 4.494 4.350 0.004 0.000 0.275 71 E C -0.371 176.092 176.600 -0.227 0.000 1.171 71 E CA -0.102 56.089 56.400 -0.348 0.000 1.186 71 E CB -0.778 28.816 29.700 -0.177 0.000 1.256 71 E HN 0.491 nan 8.360 nan 0.000 0.474 72 W N 0.153 121.353 121.300 -0.166 0.000 4.141 72 W HA -0.334 4.322 4.660 -0.006 0.000 0.336 72 W C 1.457 177.893 176.519 -0.138 0.000 1.258 72 W CA 0.236 57.481 57.345 -0.167 0.000 0.747 72 W CB -1.664 27.674 29.460 -0.203 0.000 2.338 72 W HN 0.506 nan 8.180 nan 0.000 1.410 73 Q N 0.588 120.380 119.800 -0.013 0.000 2.124 73 Q HA 0.116 4.459 4.340 0.004 0.000 0.202 73 Q C 1.138 177.124 176.000 -0.022 0.000 0.977 73 Q CA 1.732 57.508 55.803 -0.046 0.000 0.850 73 Q CB 0.057 28.717 28.738 -0.130 0.000 0.901 73 Q HN 0.364 nan 8.270 nan 0.000 0.429 74 A N -0.583 122.216 122.820 -0.036 0.000 2.586 74 A HA 0.622 4.944 4.320 0.004 0.000 0.290 74 A C -1.610 176.088 177.584 0.188 0.000 1.086 74 A CA -0.876 51.203 52.037 0.069 0.000 0.665 74 A CB 1.401 20.442 19.000 0.070 0.000 1.279 74 A HN 0.105 nan 8.150 nan 0.000 0.423 75 K N 0.464 121.049 120.400 0.308 0.000 2.318 75 K HA 0.491 4.813 4.320 0.004 0.000 0.249 75 K C -1.744 175.115 176.600 0.430 0.000 0.942 75 K CA -0.762 55.770 56.287 0.408 0.000 0.808 75 K CB 2.250 34.928 32.500 0.296 0.000 1.189 75 K HN 0.639 nan 8.250 nan 0.000 0.428 76 D N 2.191 122.817 120.400 0.378 0.000 2.467 76 D HA 0.213 4.855 4.640 0.004 0.000 0.220 76 D C -0.755 175.629 176.300 0.140 0.000 1.103 76 D CA -0.397 53.685 54.000 0.137 0.000 0.886 76 D CB 0.173 40.880 40.800 -0.154 0.000 1.025 76 D HN 0.322 nan 8.370 nan 0.000 0.514 77 V N 2.836 122.832 119.914 0.137 0.000 3.411 77 V HA -0.161 3.961 4.120 0.004 0.000 0.484 77 V C 1.405 177.577 176.094 0.131 0.000 0.682 77 V CA 0.330 62.703 62.300 0.121 0.000 2.023 77 V CB -1.808 30.080 31.823 0.108 0.000 2.468 77 V HN 0.672 nan 8.190 nan 0.000 0.502 78 A N 4.444 127.330 122.820 0.111 0.000 1.930 78 A HA 0.056 4.378 4.320 0.004 0.000 0.215 78 A C 1.120 178.751 177.584 0.079 0.000 1.176 78 A CA 1.543 53.639 52.037 0.097 0.000 0.632 78 A CB -0.016 19.026 19.000 0.068 0.000 0.819 78 A HN 1.082 nan 8.150 nan 0.000 0.445 79 K N 1.080 121.526 120.400 0.076 0.000 2.258 79 K HA 0.151 4.474 4.320 0.004 0.000 0.264 79 K C -1.393 175.254 176.600 0.078 0.000 1.007 79 K CA -0.537 55.794 56.287 0.074 0.000 0.941 79 K CB 0.349 32.896 32.500 0.079 0.000 0.966 79 K HN 0.037 nan 8.250 nan 0.000 0.480 80 D N 2.086 122.538 120.400 0.088 0.000 2.493 80 D HA 0.046 4.688 4.640 0.004 0.000 0.240 80 D C -0.037 176.146 176.300 -0.194 0.000 1.142 80 D CA 0.529 54.546 54.000 0.030 0.000 0.872 80 D CB 0.521 41.400 40.800 0.133 0.000 1.173 80 D HN 0.380 nan 8.370 nan 0.000 0.467 81 R N 1.120 121.372 120.500 -0.414 0.000 2.912 81 R HA 0.690 5.033 4.340 0.004 0.000 0.262 81 R C -0.731 175.021 176.300 -0.914 0.000 1.057 81 R CA -0.828 55.021 56.100 -0.418 0.000 0.981 81 R CB 1.406 31.632 30.300 -0.123 0.000 1.201 81 R HN 0.266 nan 8.270 nan 0.000 0.484 82 F N 0.281 120.203 119.950 -0.045 0.000 2.599 82 F HA 0.555 5.084 4.527 0.003 0.000 0.311 82 F C -0.300 175.474 175.800 -0.045 0.000 1.076 82 F CA -0.801 57.137 58.000 -0.104 0.000 0.937 82 F CB 1.583 40.535 39.000 -0.080 0.000 1.282 82 F HN 0.103 nan 8.300 nan 0.000 0.460 83 I N 2.025 122.667 120.570 0.119 0.000 2.418 83 I HA 0.287 4.459 4.170 0.004 0.000 0.287 83 I C -0.677 175.530 176.117 0.149 0.000 1.008 83 I CA -0.811 60.560 61.300 0.120 0.000 1.104 83 I CB 1.608 39.597 38.000 -0.017 0.000 1.264 83 I HN 0.453 nan 8.210 nan 0.000 0.438 84 E N 6.631 126.978 120.200 0.245 0.000 2.289 84 E HA 0.388 4.740 4.350 0.004 0.000 0.278 84 E C -0.548 176.121 176.600 0.115 0.000 1.032 84 E CA -0.360 56.110 56.400 0.117 0.000 0.854 84 E CB 1.932 31.643 29.700 0.018 0.000 1.046 84 E HN 0.338 nan 8.360 nan 0.000 0.409 85 I N 2.305 122.901 120.570 0.044 0.000 2.378 85 I HA 0.311 4.483 4.170 0.004 0.000 0.291 85 I C 0.304 176.427 176.117 0.010 0.000 0.992 85 I CA -0.601 60.716 61.300 0.029 0.000 1.154 85 I CB 1.216 39.217 38.000 0.001 0.000 1.315 85 I HN 0.188 nan 8.210 nan 0.000 0.448 86 K N 5.559 125.967 120.400 0.014 0.000 2.292 86 K HA 0.249 4.572 4.320 0.004 0.000 0.257 86 K C -0.600 176.002 176.600 0.005 0.000 0.940 86 K CA -0.393 55.895 56.287 0.002 0.000 0.811 86 K CB 1.169 33.667 32.500 -0.003 0.000 1.120 86 K HN 0.564 nan 8.250 nan 0.000 0.428 87 D N 2.800 123.199 120.400 -0.001 0.000 2.751 87 D HA -0.185 4.457 4.640 0.004 0.000 0.233 87 D C 0.519 176.818 176.300 -0.002 0.000 1.149 87 D CA 1.511 55.511 54.000 -0.001 0.000 0.682 87 D CB -1.245 39.557 40.800 0.003 0.000 1.068 87 D HN 1.093 nan 8.370 nan 0.000 0.429 88 G N -0.271 108.526 108.800 -0.006 0.000 2.203 88 G HA2 -0.362 3.600 3.960 0.004 0.000 0.263 88 G HA3 -0.362 3.600 3.960 0.004 0.000 0.263 88 G C 0.164 175.055 174.900 -0.015 0.000 1.012 88 G CA 1.094 46.186 45.100 -0.013 0.000 0.749 88 G HN 0.521 nan 8.290 nan 0.000 0.512 89 K N -0.698 119.699 120.400 -0.005 0.000 2.498 89 K HA 0.786 5.108 4.320 0.004 0.000 0.254 89 K C -0.304 176.306 176.600 0.016 0.000 0.933 89 K CA -0.106 56.178 56.287 -0.004 0.000 0.806 89 K CB 2.342 34.846 32.500 0.006 0.000 1.301 89 K HN 0.825 nan 8.250 nan 0.000 0.432 90 A N 1.792 124.614 122.820 0.004 0.000 2.606 90 A HA 0.637 4.959 4.320 0.004 0.000 0.293 90 A C -1.779 175.791 177.584 -0.024 0.000 1.082 90 A CA -0.601 51.462 52.037 0.044 0.000 0.685 90 A CB 1.933 20.979 19.000 0.076 0.000 1.284 90 A HN 0.743 nan 8.150 nan 0.000 0.408 91 E N 0.281 120.479 120.200 -0.004 0.000 2.287 91 E HA 0.564 4.916 4.350 0.004 0.000 0.274 91 E C -1.367 175.107 176.600 -0.211 0.000 0.896 91 E CA -0.622 55.685 56.400 -0.156 0.000 0.788 91 E CB 1.940 31.576 29.700 -0.105 0.000 1.244 91 E HN 1.248 nan 8.360 nan 0.000 0.408 92 V N 0.794 120.468 119.914 -0.400 0.000 3.102 92 V HA 0.733 4.856 4.120 0.004 0.000 0.312 92 V C -1.143 174.746 176.094 -0.341 0.000 1.135 92 V CA -0.787 61.336 62.300 -0.295 0.000 1.022 92 V CB 1.943 33.551 31.823 -0.357 0.000 1.056 92 V HN 0.647 nan 8.190 nan 0.000 0.436 93 W N 1.974 123.285 121.300 0.018 0.000 2.739 93 W HA 0.772 5.436 4.660 0.007 0.000 0.331 93 W C -1.191 175.505 176.519 0.294 0.000 1.049 93 W CA -0.647 56.725 57.345 0.044 0.000 1.234 93 W CB 2.294 31.557 29.460 -0.329 0.000 1.404 93 W HN 0.557 nan 8.180 nan 0.000 0.477 94 I N 4.193 125.145 120.570 0.636 0.000 2.533 94 I HA 0.372 4.545 4.170 0.004 0.000 0.290 94 I C -0.673 175.866 176.117 0.705 0.000 1.056 94 I CA -0.951 60.705 61.300 0.592 0.000 1.057 94 I CB 2.121 40.384 38.000 0.439 0.000 1.240 94 I HN 0.084 nan 8.210 nan 0.000 0.423 95 L N 4.920 126.481 121.223 0.563 0.000 2.334 95 L HA 0.401 4.743 4.340 0.004 0.000 0.276 95 L C 0.199 177.226 176.870 0.262 0.000 1.014 95 L CA -0.534 54.540 54.840 0.389 0.000 0.815 95 L CB 1.634 43.925 42.059 0.386 0.000 1.268 95 L HN 0.571 nan 8.230 nan 0.000 0.428 96 Q N 1.793 121.635 119.800 0.070 0.000 2.308 96 Q HA 0.077 4.420 4.340 0.004 0.000 0.313 96 Q C 1.143 177.221 176.000 0.130 0.000 1.075 96 Q CA 1.264 57.052 55.803 -0.024 0.000 0.995 96 Q CB 0.295 28.815 28.738 -0.364 0.000 1.107 96 Q HN 0.902 nan 8.270 nan 0.000 0.380 97 G N 2.456 111.326 108.800 0.115 0.000 2.189 97 G HA2 -0.268 3.695 3.960 0.004 0.000 0.267 97 G HA3 -0.268 3.695 3.960 0.004 0.000 0.267 97 G C -0.101 174.892 174.900 0.155 0.000 0.975 97 G CA 0.200 45.387 45.100 0.145 0.000 0.644 97 G HN 0.592 nan 8.290 nan 0.000 0.537 98 V N 1.206 121.229 119.914 0.183 0.000 2.350 98 V HA 0.317 4.439 4.120 0.004 0.000 0.276 98 V C 1.357 177.533 176.094 0.136 0.000 1.028 98 V CA 0.056 62.470 62.300 0.190 0.000 0.860 98 V CB 1.461 33.459 31.823 0.293 0.000 0.990 98 V HN 0.443 nan 8.190 nan 0.000 0.453 99 E N 2.613 122.867 120.200 0.090 0.000 2.047 99 E HA -0.150 4.202 4.350 0.004 0.000 0.191 99 E C 0.924 177.510 176.600 -0.024 0.000 0.987 99 E CA 0.629 57.059 56.400 0.050 0.000 0.799 99 E CB 0.298 30.030 29.700 0.053 0.000 0.752 99 E HN 0.804 nan 8.360 nan 0.000 0.449 100 E N 1.167 121.306 120.200 -0.101 0.000 2.452 100 E HA 0.010 4.362 4.350 0.004 0.000 0.261 100 E C -0.668 175.572 176.600 -0.599 0.000 0.987 100 E CA 0.016 56.214 56.400 -0.337 0.000 0.926 100 E CB 0.450 29.876 29.700 -0.457 0.000 0.934 100 E HN 0.047 nan 8.360 nan 0.000 0.452 101 I N 5.301 125.600 120.570 -0.453 0.000 2.336 101 I HA 0.202 4.375 4.170 0.004 0.000 0.292 101 I C -0.694 175.176 176.117 -0.412 0.000 0.991 101 I CA -0.656 60.428 61.300 -0.359 0.000 1.227 101 I CB 0.623 38.521 38.000 -0.170 0.000 1.366 101 I HN 0.440 nan 8.210 nan 0.000 0.466 102 F N 5.312 125.302 119.950 0.067 0.000 2.421 102 F HA 0.299 4.828 4.527 0.004 0.000 0.337 102 F C 0.308 176.171 175.800 0.105 0.000 1.105 102 F CA -0.340 57.740 58.000 0.133 0.000 1.049 102 F CB 0.684 39.762 39.000 0.131 0.000 1.139 102 F HN 0.333 nan 8.300 nan 0.000 0.479 103 Y N 0.105 120.633 120.300 0.381 0.000 2.485 103 Y HA 0.177 4.730 4.550 0.004 0.000 0.260 103 Y C 0.237 176.343 175.900 0.344 0.000 1.173 103 Y CA -0.318 57.998 58.100 0.361 0.000 1.252 103 Y CB 0.081 38.661 38.460 0.200 0.000 1.123 103 Y HN 0.512 nan 8.280 nan 0.000 0.524 104 E N -0.956 119.372 120.200 0.214 0.000 2.408 104 E HA 0.288 4.640 4.350 0.004 0.000 0.275 104 E C -1.203 174.721 176.600 -1.127 0.000 0.935 104 E CA -1.393 54.766 56.400 -0.401 0.000 0.775 104 E CB 1.389 30.947 29.700 -0.236 0.000 1.277 104 E HN -0.123 nan 8.360 nan 0.000 0.455 105 K N 2.028 121.233 120.400 -1.991 0.000 2.453 105 K HA 0.099 4.421 4.320 0.004 0.000 0.280 105 K C -1.946 174.092 176.600 -0.935 0.000 1.045 105 K CA -0.903 54.200 56.287 -1.974 0.000 1.059 105 K CB -0.032 31.653 32.500 -1.359 0.000 0.901 105 K HN 0.300 nan 8.250 nan 0.000 0.475 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 62.798 63.100 -0.503 0.000 0.800 106 P CB 0.000 31.424 31.700 -0.460 0.000 0.726