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 2chb_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.473 nan 4.420 nan 0.000 0.275 2 P C -0.399 176.902 177.300 0.003 0.000 1.228 2 P CA 0.060 63.163 63.100 0.005 0.000 0.786 2 P CB 1.514 33.223 31.700 0.016 0.000 0.927 3 Q N 0.869 120.667 119.800 -0.002 0.000 2.282 3 Q HA 0.083 4.423 4.340 0.001 0.000 0.206 3 Q C 0.240 176.236 176.000 -0.007 0.000 0.878 3 Q CA -0.079 55.722 55.803 -0.004 0.000 0.944 3 Q CB 0.230 28.965 28.738 -0.005 0.000 1.100 3 Q HN 0.593 nan 8.270 nan 0.000 0.509 4 N N -1.835 116.859 118.700 -0.009 0.000 3.020 4 N HA 0.021 4.761 4.740 0.001 0.000 0.248 4 N C 0.109 175.607 175.510 -0.021 0.000 1.480 4 N CA -0.465 52.576 53.050 -0.015 0.000 0.874 4 N CB 0.115 38.592 38.487 -0.017 0.000 1.433 4 N HN 0.031 nan 8.380 nan 0.000 0.530 5 I N 0.520 121.071 120.570 -0.031 0.000 2.361 5 I HA -0.217 3.954 4.170 0.001 0.000 0.251 5 I C 1.539 177.627 176.117 -0.049 0.000 1.133 5 I CA 1.528 62.800 61.300 -0.046 0.000 1.413 5 I CB -0.047 37.917 38.000 -0.060 0.000 1.073 5 I HN 0.616 nan 8.210 nan 0.000 0.424 6 T N 0.560 115.089 114.554 -0.040 0.000 2.777 6 T HA -0.156 4.194 4.350 0.001 0.000 0.266 6 T C 1.407 176.090 174.700 -0.027 0.000 1.040 6 T CA 1.642 63.718 62.100 -0.039 0.000 1.141 6 T CB -0.289 68.558 68.868 -0.035 0.000 0.868 6 T HN 0.386 nan 8.240 nan 0.000 0.444 7 D N 0.961 121.350 120.400 -0.019 0.000 2.117 7 D HA -0.007 4.634 4.640 0.001 0.000 0.198 7 D C 2.031 178.333 176.300 0.004 0.000 0.982 7 D CA 0.508 54.501 54.000 -0.011 0.000 0.828 7 D CB -0.502 40.293 40.800 -0.009 0.000 0.967 7 D HN 0.234 nan 8.370 nan 0.000 0.464 8 L N 0.024 121.254 121.223 0.011 0.000 2.046 8 L HA -0.175 4.165 4.340 0.001 0.000 0.208 8 L C 2.437 179.364 176.870 0.094 0.000 1.077 8 L CA 1.274 56.147 54.840 0.055 0.000 0.747 8 L CB -0.202 41.871 42.059 0.023 0.000 0.896 8 L HN 0.120 nan 8.230 nan 0.000 0.432 9 c N -0.142 118.460 118.600 0.002 0.000 2.429 9 c HA -0.116 4.454 4.570 0.001 0.000 0.277 9 c C 2.989 177.106 174.090 0.045 0.000 1.262 9 c CA 0.789 57.097 56.329 -0.035 0.000 1.733 9 c CB -1.089 41.361 42.510 -0.099 0.000 2.010 9 c HN 0.676 nan 8.230 nan 0.000 0.483 10 A N -0.328 122.502 122.820 0.016 0.000 2.225 10 A HA -0.139 4.182 4.320 0.001 0.000 0.215 10 A C 1.831 179.393 177.584 -0.037 0.000 1.164 10 A CA 1.375 53.409 52.037 -0.006 0.000 0.710 10 A CB -0.573 18.415 19.000 -0.019 0.000 0.780 10 A HN 0.828 nan 8.150 nan 0.000 0.473 11 E N -1.756 118.431 120.200 -0.021 0.000 2.489 11 E HA 0.098 4.449 4.350 0.001 0.000 0.193 11 E C -1.003 175.211 176.600 -0.643 0.000 1.057 11 E CA -0.001 56.233 56.400 -0.277 0.000 0.866 11 E CB 0.117 29.637 29.700 -0.301 0.000 0.916 11 E HN 0.754 nan 8.360 nan 0.000 0.500 12 Y N -0.789 119.420 120.300 -0.152 0.000 2.545 12 Y HA 0.323 4.873 4.550 0.000 0.000 0.348 12 Y C 0.002 175.810 175.900 -0.153 0.000 1.002 12 Y CA -1.106 56.913 58.100 -0.136 0.000 1.039 12 Y CB 1.063 39.527 38.460 0.007 0.000 1.271 12 Y HN -0.083 nan 8.280 nan 0.000 0.467 13 H N 1.080 120.296 119.070 0.243 0.000 2.505 13 H HA 0.291 4.848 4.556 0.001 0.000 0.355 13 H C -0.145 175.326 175.328 0.239 0.000 1.179 13 H CA -0.329 55.822 56.048 0.172 0.000 1.343 13 H CB 0.526 30.365 29.762 0.128 0.000 1.501 13 H HN 0.604 nan 8.280 nan 0.000 0.569 14 N N 0.020 118.899 118.700 0.299 0.000 2.747 14 N HA -0.157 4.584 4.740 0.001 0.000 0.249 14 N C -0.767 174.861 175.510 0.196 0.000 1.107 14 N CA 1.219 54.417 53.050 0.248 0.000 0.707 14 N CB -1.675 36.996 38.487 0.306 0.000 1.054 14 N HN 0.764 nan 8.380 nan 0.000 0.555 15 T N -1.872 112.726 114.554 0.072 0.000 2.912 15 T HA 0.708 5.059 4.350 0.001 0.000 0.288 15 T C -0.057 174.601 174.700 -0.071 0.000 1.030 15 T CA -0.858 61.186 62.100 -0.094 0.000 1.020 15 T CB 2.993 71.730 68.868 -0.219 0.000 1.056 15 T HN 0.309 nan 8.240 nan 0.000 0.480 16 Q N 0.819 120.558 119.800 -0.101 0.000 2.435 16 Q HA 0.606 4.947 4.340 0.001 0.000 0.282 16 Q C -1.634 174.318 176.000 -0.080 0.000 1.020 16 Q CA -1.230 54.521 55.803 -0.087 0.000 0.820 16 Q CB 1.581 30.260 28.738 -0.099 0.000 1.436 16 Q HN 0.541 nan 8.270 nan 0.000 0.395 17 I N 1.926 122.434 120.570 -0.104 0.000 2.385 17 I HA 0.329 4.499 4.170 0.001 0.000 0.294 17 I C -0.713 175.327 176.117 -0.128 0.000 0.988 17 I CA -0.507 60.740 61.300 -0.089 0.000 1.265 17 I CB 0.952 38.901 38.000 -0.086 0.000 1.388 17 I HN 0.718 nan 8.210 nan 0.000 0.480 18 H N 2.909 121.909 119.070 -0.117 0.000 2.638 18 H HA 0.312 4.868 4.556 0.000 0.000 0.317 18 H C -0.383 174.861 175.328 -0.139 0.000 1.006 18 H CA -0.198 55.793 56.048 -0.095 0.000 1.222 18 H CB 1.294 30.992 29.762 -0.106 0.000 1.419 18 H HN 0.411 nan 8.280 nan 0.000 0.489 19 T N 6.068 120.608 114.554 -0.023 0.000 2.727 19 T HA 0.077 4.427 4.350 0.001 0.000 0.298 19 T C 0.913 175.573 174.700 -0.066 0.000 0.942 19 T CA -0.484 61.585 62.100 -0.051 0.000 0.997 19 T CB 0.431 69.273 68.868 -0.044 0.000 0.917 19 T HN 0.325 nan 8.240 nan 0.000 0.487 20 L N 3.003 124.147 121.223 -0.131 0.000 2.269 20 L HA 0.281 4.621 4.340 0.001 0.000 0.200 20 L C 1.181 178.008 176.870 -0.072 0.000 1.069 20 L CA 0.717 55.446 54.840 -0.186 0.000 0.804 20 L CB -1.684 40.062 42.059 -0.522 0.000 0.987 20 L HN 0.693 nan 8.230 nan 0.000 0.468 21 N N 0.943 119.621 118.700 -0.037 0.000 2.714 21 N HA -0.216 4.524 4.740 0.001 0.000 0.252 21 N C -0.590 174.956 175.510 0.060 0.000 1.014 21 N CA 0.761 53.819 53.050 0.014 0.000 0.735 21 N CB -0.606 37.886 38.487 0.008 0.000 0.924 21 N HN 0.406 nan 8.380 nan 0.000 0.540 22 D N -0.613 119.858 120.400 0.119 0.000 2.639 22 D HA 0.320 4.961 4.640 0.001 0.000 0.271 22 D C -1.070 175.430 176.300 0.333 0.000 1.254 22 D CA -0.790 53.339 54.000 0.213 0.000 0.810 22 D CB 1.089 42.045 40.800 0.260 0.000 1.351 22 D HN 0.202 nan 8.370 nan 0.000 0.427 23 K N 0.707 121.277 120.400 0.283 0.000 2.098 23 K HA 0.592 4.912 4.320 0.001 0.000 0.257 23 K C 0.012 176.734 176.600 0.204 0.000 0.999 23 K CA -0.686 55.734 56.287 0.222 0.000 0.924 23 K CB 1.019 33.584 32.500 0.108 0.000 1.028 23 K HN 0.330 nan 8.250 nan 0.000 0.466 24 I N 2.743 123.322 120.570 0.015 0.000 2.618 24 I HA -0.056 4.114 4.170 0.001 0.000 0.284 24 I C 0.744 176.879 176.117 0.030 0.000 1.146 24 I CA -0.077 61.037 61.300 -0.309 0.000 1.425 24 I CB 0.202 38.139 38.000 -0.106 0.000 1.383 24 I HN 0.692 nan 8.210 nan 0.000 0.562 25 F N 5.238 125.085 119.950 -0.171 0.000 2.219 25 F HA 0.002 4.529 4.527 0.001 0.000 0.294 25 F C 1.278 177.106 175.800 0.047 0.000 1.086 25 F CA 0.654 58.662 58.000 0.013 0.000 1.330 25 F CB 0.307 39.309 39.000 0.004 0.000 1.047 25 F HN 0.539 nan 8.300 nan 0.000 0.495 26 S N -1.518 114.126 115.700 -0.093 0.000 2.564 26 S HA 0.432 4.902 4.470 0.001 0.000 0.274 26 S C -1.625 172.754 174.600 -0.369 0.000 1.124 26 S CA -0.618 57.403 58.200 -0.297 0.000 0.869 26 S CB 1.786 64.920 63.200 -0.109 0.000 1.105 26 S HN 0.204 nan 8.310 nan 0.000 0.472 27 Y N 0.966 120.842 120.300 -0.707 0.000 2.391 27 Y HA 0.670 5.220 4.550 0.001 0.000 0.341 27 Y C -0.944 174.770 175.900 -0.312 0.000 0.965 27 Y CA -0.150 57.629 58.100 -0.535 0.000 1.067 27 Y CB 2.224 40.227 38.460 -0.760 0.000 1.199 27 Y HN 0.885 nan 8.280 nan 0.000 0.450 28 T N 6.217 120.299 114.554 -0.786 0.000 2.861 28 T HA 0.353 4.703 4.350 0.001 0.000 0.287 28 T C -1.512 172.757 174.700 -0.719 0.000 1.003 28 T CA -0.792 60.979 62.100 -0.548 0.000 0.977 28 T CB 1.520 70.211 68.868 -0.294 0.000 0.996 28 T HN 0.689 nan 8.240 nan 0.000 0.448 29 E N 1.368 121.298 120.200 -0.451 0.000 2.293 29 E HA 0.610 4.960 4.350 0.001 0.000 0.270 29 E C -1.412 175.107 176.600 -0.136 0.000 0.879 29 E CA -0.610 55.613 56.400 -0.296 0.000 0.756 29 E CB 1.709 31.330 29.700 -0.132 0.000 1.208 29 E HN 0.523 nan 8.360 nan 0.000 0.428 30 S N 4.048 119.693 115.700 -0.093 0.000 2.538 30 S HA 0.322 4.793 4.470 0.001 0.000 0.288 30 S C 0.086 174.668 174.600 -0.029 0.000 1.108 30 S CA -0.796 57.371 58.200 -0.055 0.000 0.971 30 S CB 1.059 64.225 63.200 -0.057 0.000 1.041 30 S HN 0.619 nan 8.310 nan 0.000 0.483 31 L N 3.264 124.476 121.223 -0.018 0.000 2.693 31 L HA 0.673 5.014 4.340 0.001 0.000 0.235 31 L C 0.637 177.502 176.870 -0.009 0.000 1.127 31 L CA -0.325 54.510 54.840 -0.008 0.000 0.914 31 L CB -0.401 41.657 42.059 -0.002 0.000 1.193 31 L HN 0.655 nan 8.230 nan 0.000 0.502 32 A N 1.353 124.165 122.820 -0.013 0.000 2.540 32 A HA 0.421 4.741 4.320 0.001 0.000 0.239 32 A C 0.970 178.549 177.584 -0.009 0.000 1.061 32 A CA 0.462 52.493 52.037 -0.011 0.000 0.758 32 A CB -0.220 18.771 19.000 -0.015 0.000 0.991 32 A HN 0.496 nan 8.150 nan 0.000 0.502 33 G N 1.346 110.142 108.800 -0.006 0.000 2.265 33 G HA2 0.362 4.322 3.960 0.001 0.000 0.240 33 G HA3 0.362 4.322 3.960 0.001 0.000 0.240 33 G C 0.653 175.551 174.900 -0.004 0.000 1.270 33 G CA 0.302 45.400 45.100 -0.004 0.000 0.901 33 G HN 0.970 nan 8.290 nan 0.000 0.507 34 K N 0.264 120.663 120.400 -0.002 0.000 3.553 34 K HA -0.169 4.151 4.320 0.001 0.000 0.303 34 K C 0.909 177.508 176.600 -0.001 0.000 1.327 34 K CA 1.414 57.700 56.287 -0.000 0.000 0.983 34 K CB -0.752 31.747 32.500 -0.002 0.000 1.275 34 K HN 0.528 nan 8.250 nan 0.000 0.453 35 R N 1.255 121.752 120.500 -0.005 0.000 2.688 35 R HA 0.137 4.478 4.340 0.001 0.000 0.396 35 R C -1.069 175.223 176.300 -0.012 0.000 1.081 35 R CA -0.136 55.958 56.100 -0.009 0.000 1.093 35 R CB 0.534 30.825 30.300 -0.016 0.000 1.338 35 R HN 0.066 nan 8.270 nan 0.000 0.613 36 E N 1.816 122.013 120.200 -0.006 0.000 1.802 36 E HA 0.183 4.534 4.350 0.001 0.000 0.265 36 E C 0.258 176.854 176.600 -0.007 0.000 1.168 36 E CA 0.074 56.470 56.400 -0.007 0.000 1.033 36 E CB 0.132 29.831 29.700 -0.001 0.000 1.095 36 E HN 0.346 nan 8.360 nan 0.000 0.436 37 M N -0.962 118.626 119.600 -0.020 0.000 2.779 37 M HA 0.896 5.377 4.480 0.001 0.000 0.277 37 M C -1.290 174.973 176.300 -0.062 0.000 1.284 37 M CA -1.395 53.892 55.300 -0.022 0.000 0.801 37 M CB 1.896 34.488 32.600 -0.013 0.000 1.712 37 M HN 0.090 nan 8.290 nan 0.000 0.453 38 A N 1.159 123.937 122.820 -0.069 0.000 2.449 38 A HA 0.897 5.217 4.320 0.001 0.000 0.302 38 A C -1.420 176.081 177.584 -0.137 0.000 1.048 38 A CA -0.716 51.215 52.037 -0.177 0.000 0.708 38 A CB 1.507 20.445 19.000 -0.105 0.000 1.274 38 A HN 0.824 nan 8.150 nan 0.000 0.410 39 I N 2.400 122.833 120.570 -0.229 0.000 2.582 39 I HA 0.542 4.712 4.170 0.001 0.000 0.292 39 I C -0.683 175.351 176.117 -0.139 0.000 1.066 39 I CA -0.648 60.579 61.300 -0.121 0.000 1.053 39 I CB 2.047 39.979 38.000 -0.113 0.000 1.241 39 I HN 0.736 nan 8.210 nan 0.000 0.421 40 I N 2.234 122.800 120.570 -0.007 0.000 2.785 40 I HA 0.862 5.033 4.170 0.001 0.000 0.302 40 I C -0.394 175.748 176.117 0.043 0.000 1.069 40 I CA -0.382 60.917 61.300 -0.002 0.000 1.045 40 I CB 2.447 40.486 38.000 0.065 0.000 1.236 40 I HN 0.583 nan 8.210 nan 0.000 0.429 41 T N 0.361 114.901 114.554 -0.024 0.000 2.896 41 T HA 0.713 5.063 4.350 0.001 0.000 0.297 41 T C -0.970 173.720 174.700 -0.015 0.000 1.108 41 T CA -0.521 61.618 62.100 0.065 0.000 1.004 41 T CB 1.608 70.521 68.868 0.075 0.000 1.159 41 T HN 0.458 nan 8.240 nan 0.000 0.499 42 F N 0.561 120.619 119.950 0.179 0.000 2.557 42 F HA 0.620 5.147 4.527 0.000 0.000 0.336 42 F C 1.867 177.687 175.800 0.032 0.000 1.058 42 F CA -1.412 56.708 58.000 0.199 0.000 0.988 42 F CB 1.808 40.924 39.000 0.192 0.000 1.275 42 F HN 0.741 nan 8.300 nan 0.000 0.488 43 K N 0.714 121.212 120.400 0.164 0.000 2.074 43 K HA -0.251 4.069 4.320 0.001 0.000 0.209 43 K C 1.492 178.005 176.600 -0.145 0.000 1.048 43 K CA 2.192 58.358 56.287 -0.201 0.000 0.926 43 K CB -0.216 32.272 32.500 -0.020 0.000 0.713 43 K HN 0.738 nan 8.250 nan 0.000 0.444 44 N N -0.691 118.019 118.700 0.015 0.000 2.519 44 N HA -0.068 4.672 4.740 0.001 0.000 0.186 44 N C 1.155 176.650 175.510 -0.026 0.000 1.062 44 N CA 1.496 54.547 53.050 0.002 0.000 0.910 44 N CB -0.082 38.434 38.487 0.048 0.000 0.958 44 N HN 0.424 nan 8.380 nan 0.000 0.445 45 G N -1.370 107.409 108.800 -0.035 0.000 2.232 45 G HA2 -0.182 3.778 3.960 0.001 0.000 0.226 45 G HA3 -0.182 3.778 3.960 0.001 0.000 0.226 45 G C 0.255 175.123 174.900 -0.054 0.000 0.996 45 G CA 0.115 45.179 45.100 -0.059 0.000 0.626 45 G HN 0.832 nan 8.290 nan 0.000 0.509 46 A N 0.851 123.660 122.820 -0.017 0.000 2.566 46 A HA 0.515 4.835 4.320 0.001 0.000 0.245 46 A C 0.647 178.060 177.584 -0.286 0.000 1.056 46 A CA 1.771 53.711 52.037 -0.163 0.000 0.757 46 A CB 0.042 19.031 19.000 -0.017 0.000 0.979 46 A HN 0.894 nan 8.150 nan 0.000 0.508 47 T N 2.980 117.161 114.554 -0.621 0.000 2.829 47 T HA 0.679 5.029 4.350 0.001 0.000 0.280 47 T C -0.770 173.392 174.700 -0.895 0.000 0.999 47 T CA 0.077 61.864 62.100 -0.520 0.000 0.983 47 T CB 0.490 69.184 68.868 -0.290 0.000 0.968 47 T HN 0.398 nan 8.240 nan 0.000 0.446 48 F N 1.211 121.192 119.950 0.051 0.000 2.620 48 F HA 0.634 5.161 4.527 0.001 0.000 0.320 48 F C 0.053 175.887 175.800 0.057 0.000 1.069 48 F CA -1.129 56.913 58.000 0.069 0.000 0.953 48 F CB 1.982 41.047 39.000 0.109 0.000 1.322 48 F HN 0.501 nan 8.300 nan 0.000 0.479 49 Q N -0.337 119.621 119.800 0.263 0.000 2.456 49 Q HA 0.827 5.168 4.340 0.001 0.000 0.283 49 Q C -2.168 173.936 176.000 0.174 0.000 1.084 49 Q CA -1.173 54.721 55.803 0.153 0.000 0.801 49 Q CB 2.576 31.373 28.738 0.098 0.000 1.434 49 Q HN 0.402 nan 8.270 nan 0.000 0.419 50 V N 1.691 121.675 119.914 0.118 0.000 2.347 50 V HA 0.236 4.357 4.120 0.001 0.000 0.280 50 V C -0.074 176.076 176.094 0.092 0.000 1.021 50 V CA -0.593 61.778 62.300 0.118 0.000 0.847 50 V CB 1.066 32.941 31.823 0.087 0.000 0.990 50 V HN 0.752 nan 8.190 nan 0.000 0.444 51 E N 2.400 122.673 120.200 0.121 0.000 2.418 51 E HA 0.154 4.505 4.350 0.001 0.000 0.261 51 E C -0.427 176.221 176.600 0.080 0.000 1.070 51 E CA -0.285 56.183 56.400 0.113 0.000 0.931 51 E CB 1.186 30.991 29.700 0.176 0.000 0.954 51 E HN 0.469 nan 8.360 nan 0.000 0.439 52 V N 4.576 124.536 119.914 0.077 0.000 2.585 52 V HA 0.036 4.157 4.120 0.001 0.000 0.296 52 V C -2.009 174.152 176.094 0.111 0.000 1.035 52 V CA -1.196 61.138 62.300 0.056 0.000 1.084 52 V CB 0.433 32.281 31.823 0.040 0.000 0.953 52 V HN 0.599 nan 8.190 nan 0.000 0.483 53 P HA 0.334 nan 4.420 nan 0.000 0.265 53 P C 0.237 177.649 177.300 0.186 0.000 1.193 53 P CA 0.585 63.739 63.100 0.089 0.000 0.765 53 P CB 0.688 32.380 31.700 -0.014 0.000 0.823 54 G N 0.145 109.146 108.800 0.335 0.000 2.782 54 G HA2 0.333 4.294 3.960 0.001 0.000 0.304 54 G HA3 0.333 4.294 3.960 0.001 0.000 0.304 54 G C 0.575 175.500 174.900 0.042 0.000 1.315 54 G CA -0.309 44.853 45.100 0.103 0.000 0.791 54 G HN 0.305 nan 8.290 nan 0.000 0.519 55 S N -0.167 115.516 115.700 -0.030 0.000 2.507 55 S HA -0.125 4.346 4.470 0.001 0.000 0.235 55 S C 1.823 176.361 174.600 -0.103 0.000 0.988 55 S CA 1.542 59.716 58.200 -0.043 0.000 0.944 55 S CB -0.057 63.121 63.200 -0.035 0.000 0.762 55 S HN 0.704 nan 8.310 nan 0.000 0.526 56 Q N 1.227 120.888 119.800 -0.232 0.000 2.451 56 Q HA 0.046 4.386 4.340 0.001 0.000 0.206 56 Q C -0.480 175.298 176.000 -0.370 0.000 0.947 56 Q CA 0.651 56.260 55.803 -0.324 0.000 0.937 56 Q CB -0.579 27.892 28.738 -0.444 0.000 1.025 56 Q HN 0.724 nan 8.270 nan 0.000 0.511 57 H N 1.189 120.221 119.070 -0.064 0.000 2.458 57 H HA 0.459 5.016 4.556 0.001 0.000 0.330 57 H C 0.237 175.559 175.328 -0.010 0.000 1.111 57 H CA -0.877 55.146 56.048 -0.042 0.000 1.245 57 H CB 1.457 31.197 29.762 -0.037 0.000 1.456 57 H HN 0.227 nan 8.280 nan 0.000 0.488 58 I N -0.875 119.776 120.570 0.135 0.000 2.970 58 I HA 0.164 4.334 4.170 0.001 0.000 0.310 58 I C 0.772 176.939 176.117 0.082 0.000 1.010 58 I CA -0.630 60.722 61.300 0.088 0.000 1.228 58 I CB 1.014 39.061 38.000 0.077 0.000 1.433 58 I HN 0.550 nan 8.210 nan 0.000 0.573 59 D N 1.578 122.012 120.400 0.057 0.000 2.190 59 D HA -0.167 4.473 4.640 0.001 0.000 0.200 59 D C 2.235 178.558 176.300 0.039 0.000 0.992 59 D CA 2.061 56.087 54.000 0.043 0.000 0.854 59 D CB 0.154 40.973 40.800 0.032 0.000 0.936 59 D HN 0.796 nan 8.370 nan 0.000 0.462 60 S N 0.018 115.746 115.700 0.046 0.000 2.447 60 S HA -0.137 4.334 4.470 0.001 0.000 0.233 60 S C 1.754 176.379 174.600 0.041 0.000 1.006 60 S CA 0.592 58.818 58.200 0.043 0.000 0.957 60 S CB -0.208 63.023 63.200 0.051 0.000 0.773 60 S HN 0.315 nan 8.310 nan 0.000 0.507 61 Q N 0.409 120.238 119.800 0.049 0.000 2.389 61 Q HA 0.105 4.445 4.340 0.001 0.000 0.204 61 Q C 1.720 177.702 176.000 -0.030 0.000 0.944 61 Q CA 0.484 56.304 55.803 0.029 0.000 0.908 61 Q CB -0.050 28.727 28.738 0.064 0.000 1.002 61 Q HN 0.335 nan 8.270 nan 0.000 0.493 62 K N 1.583 121.971 120.400 -0.019 0.000 2.001 62 K HA -0.208 4.112 4.320 0.001 0.000 0.214 62 K C 1.899 178.481 176.600 -0.029 0.000 1.050 62 K CA 1.411 57.677 56.287 -0.035 0.000 0.934 62 K CB -0.222 32.273 32.500 -0.007 0.000 0.718 62 K HN -0.010 nan 8.250 nan 0.000 0.443 63 K N 0.829 121.224 120.400 -0.009 0.000 2.032 63 K HA -0.088 4.232 4.320 0.001 0.000 0.209 63 K C 1.920 178.518 176.600 -0.004 0.000 1.048 63 K CA 1.959 58.244 56.287 -0.003 0.000 0.927 63 K CB -0.418 32.085 32.500 0.006 0.000 0.712 63 K HN 0.102 nan 8.250 nan 0.000 0.441 64 A N 1.504 124.323 122.820 -0.002 0.000 1.972 64 A HA -0.056 4.264 4.320 0.001 0.000 0.219 64 A C 2.381 179.963 177.584 -0.004 0.000 1.169 64 A CA 1.315 53.354 52.037 0.004 0.000 0.635 64 A CB -0.455 18.556 19.000 0.017 0.000 0.810 64 A HN 0.377 nan 8.150 nan 0.000 0.446 65 I N -0.341 120.209 120.570 -0.034 0.000 2.226 65 I HA -0.212 3.958 4.170 0.001 0.000 0.245 65 I C 2.438 178.546 176.117 -0.015 0.000 1.100 65 I CA 1.221 62.491 61.300 -0.049 0.000 1.374 65 I CB -0.301 37.616 38.000 -0.139 0.000 1.057 65 I HN 0.292 nan 8.210 nan 0.000 0.413 66 E N 0.595 120.787 120.200 -0.014 0.000 2.051 66 E HA -0.246 4.104 4.350 0.001 0.000 0.192 66 E C 2.145 178.754 176.600 0.015 0.000 0.991 66 E CA 1.024 57.426 56.400 0.004 0.000 0.799 66 E CB -0.468 29.233 29.700 0.001 0.000 0.748 66 E HN 0.434 nan 8.360 nan 0.000 0.449 67 R N 0.359 120.865 120.500 0.011 0.000 2.105 67 R HA -0.162 4.179 4.340 0.001 0.000 0.239 67 R C 2.302 178.615 176.300 0.022 0.000 1.135 67 R CA 1.757 57.865 56.100 0.014 0.000 0.967 67 R CB -0.208 30.098 30.300 0.010 0.000 0.861 67 R HN 0.067 nan 8.270 nan 0.000 0.442 68 M N 1.141 120.757 119.600 0.027 0.000 2.159 68 M HA -0.111 4.369 4.480 0.001 0.000 0.263 68 M C 1.564 177.903 176.300 0.064 0.000 1.063 68 M CA 1.801 57.126 55.300 0.041 0.000 1.110 68 M CB 0.012 32.639 32.600 0.045 0.000 1.374 68 M HN 0.032 nan 8.290 nan 0.000 0.411 69 K N -0.345 120.097 120.400 0.070 0.000 2.097 69 K HA -0.123 4.198 4.320 0.001 0.000 0.205 69 K C 1.574 178.228 176.600 0.090 0.000 1.050 69 K CA 1.337 57.693 56.287 0.115 0.000 0.938 69 K CB -0.240 32.325 32.500 0.107 0.000 0.718 69 K HN 0.351 nan 8.250 nan 0.000 0.442 70 D N 0.220 120.646 120.400 0.044 0.000 2.097 70 D HA -0.110 4.530 4.640 0.001 0.000 0.195 70 D C 1.851 178.146 176.300 -0.008 0.000 0.989 70 D CA 1.332 55.338 54.000 0.011 0.000 0.827 70 D CB -0.387 40.417 40.800 0.007 0.000 0.966 70 D HN 0.095 nan 8.370 nan 0.000 0.456 71 T N 1.322 115.882 114.554 0.010 0.000 2.708 71 T HA -0.089 4.261 4.350 0.001 0.000 0.266 71 T C 2.228 176.932 174.700 0.007 0.000 1.037 71 T CA 0.644 62.748 62.100 0.007 0.000 1.146 71 T CB -0.336 68.543 68.868 0.019 0.000 0.865 71 T HN 0.116 nan 8.240 nan 0.000 0.435 72 L N 0.508 121.753 121.223 0.037 0.000 2.017 72 L HA -0.103 4.237 4.340 0.001 0.000 0.208 72 L C 2.958 179.781 176.870 -0.078 0.000 1.073 72 L CA 1.410 56.286 54.840 0.060 0.000 0.745 72 L CB -0.582 41.588 42.059 0.186 0.000 0.894 72 L HN 0.180 nan 8.230 nan 0.000 0.432 73 R N 0.436 120.781 120.500 -0.258 0.000 2.083 73 R HA -0.225 4.115 4.340 0.001 0.000 0.237 73 R C 2.294 178.457 176.300 -0.229 0.000 1.137 73 R CA 1.940 57.702 56.100 -0.564 0.000 0.951 73 R CB -0.334 29.683 30.300 -0.472 0.000 0.851 73 R HN 0.220 nan 8.270 nan 0.000 0.434 74 I N 1.009 121.503 120.570 -0.127 0.000 2.439 74 I HA -0.098 4.073 4.170 0.001 0.000 0.251 74 I C 2.135 178.211 176.117 -0.067 0.000 1.139 74 I CA 1.292 62.542 61.300 -0.085 0.000 1.438 74 I CB -0.304 37.662 38.000 -0.058 0.000 1.085 74 I HN 0.256 nan 8.210 nan 0.000 0.427 75 A N -0.361 122.438 122.820 -0.035 0.000 1.902 75 A HA -0.290 4.031 4.320 0.001 0.000 0.217 75 A C 2.382 179.949 177.584 -0.028 0.000 1.181 75 A CA 1.947 53.978 52.037 -0.011 0.000 0.623 75 A CB -1.319 17.701 19.000 0.034 0.000 0.818 75 A HN 0.578 nan 8.150 nan 0.000 0.443 76 Y N 0.574 120.802 120.300 -0.119 0.000 2.145 76 Y HA -0.151 4.400 4.550 0.000 0.000 0.286 76 Y C 1.884 177.710 175.900 -0.123 0.000 1.145 76 Y CA 1.922 59.943 58.100 -0.131 0.000 1.148 76 Y CB -0.370 37.978 38.460 -0.187 0.000 0.981 76 Y HN 0.200 nan 8.280 nan 0.000 0.507 77 L N -0.363 120.648 121.223 -0.353 0.000 2.217 77 L HA -0.124 4.216 4.340 0.001 0.000 0.211 77 L C 2.139 178.840 176.870 -0.281 0.000 1.107 77 L CA 1.677 56.297 54.840 -0.368 0.000 0.783 77 L CB -0.687 41.272 42.059 -0.166 0.000 0.919 77 L HN 0.397 nan 8.230 nan 0.000 0.442 78 T N -4.779 109.654 114.554 -0.202 0.000 3.086 78 T HA 0.101 4.451 4.350 0.001 0.000 0.250 78 T C 0.586 175.205 174.700 -0.134 0.000 1.074 78 T CA -0.270 61.747 62.100 -0.139 0.000 0.988 78 T CB 0.009 68.826 68.868 -0.086 0.000 0.988 78 T HN 0.331 nan 8.240 nan 0.000 0.530 79 E N 0.551 120.639 120.200 -0.186 0.000 2.389 79 E HA -0.161 4.189 4.350 0.001 0.000 0.243 79 E C 0.174 176.744 176.600 -0.050 0.000 1.154 79 E CA 0.025 56.343 56.400 -0.137 0.000 0.723 79 E CB -2.002 27.617 29.700 -0.135 0.000 1.261 79 E HN 0.840 nan 8.360 nan 0.000 0.390 80 A N 1.418 124.219 122.820 -0.032 0.000 2.425 80 A HA 0.246 4.566 4.320 0.001 0.000 0.249 80 A C 0.425 178.038 177.584 0.049 0.000 1.084 80 A CA -0.035 52.005 52.037 0.005 0.000 0.781 80 A CB 0.612 19.615 19.000 0.004 0.000 1.019 80 A HN 0.226 nan 8.150 nan 0.000 0.490 81 K N 2.264 122.697 120.400 0.054 0.000 2.312 81 K HA 0.350 4.670 4.320 0.001 0.000 0.287 81 K C -0.398 176.258 176.600 0.092 0.000 1.062 81 K CA -0.274 56.064 56.287 0.086 0.000 0.934 81 K CB 0.659 33.196 32.500 0.061 0.000 1.027 81 K HN 0.619 nan 8.250 nan 0.000 0.478 82 V N 4.231 124.235 119.914 0.150 0.000 2.432 82 V HA 0.131 4.252 4.120 0.001 0.000 0.275 82 V C 0.847 176.972 176.094 0.052 0.000 1.043 82 V CA 0.022 62.395 62.300 0.122 0.000 0.925 82 V CB 1.413 33.368 31.823 0.221 0.000 0.985 82 V HN 1.073 nan 8.190 nan 0.000 0.466 83 E N 5.350 125.557 120.200 0.012 0.000 2.014 83 E HA 0.096 4.446 4.350 0.001 0.000 0.190 83 E C 0.370 176.937 176.600 -0.054 0.000 0.980 83 E CA 0.705 57.095 56.400 -0.016 0.000 0.807 83 E CB 0.321 30.013 29.700 -0.014 0.000 0.770 83 E HN 0.783 nan 8.360 nan 0.000 0.451 84 K N -0.109 120.252 120.400 -0.064 0.000 2.443 84 K HA 0.541 4.861 4.320 0.001 0.000 0.251 84 K C -1.217 175.307 176.600 -0.126 0.000 0.972 84 K CA -0.657 55.574 56.287 -0.094 0.000 0.833 84 K CB 2.284 34.739 32.500 -0.074 0.000 1.317 84 K HN 0.030 nan 8.250 nan 0.000 0.441 85 L N 1.080 122.199 121.223 -0.174 0.000 2.408 85 L HA 0.471 4.811 4.340 0.001 0.000 0.268 85 L C -1.101 175.652 176.870 -0.194 0.000 0.986 85 L CA -1.031 53.665 54.840 -0.240 0.000 0.820 85 L CB 2.065 43.832 42.059 -0.488 0.000 1.303 85 L HN 0.702 nan 8.230 nan 0.000 0.411 86 c N 4.998 123.470 118.600 -0.213 0.000 2.281 86 c HA 0.794 5.364 4.570 0.001 0.000 0.325 86 c C -0.018 173.890 174.090 -0.303 0.000 1.282 86 c CA -0.410 55.777 56.329 -0.237 0.000 1.640 86 c CB 0.194 42.535 42.510 -0.281 0.000 2.288 86 c HN 0.584 nan 8.230 nan 0.000 0.507 87 V N 4.268 124.044 119.914 -0.230 0.000 2.914 87 V HA 0.706 4.826 4.120 0.001 0.000 0.314 87 V C -0.861 175.126 176.094 -0.180 0.000 1.084 87 V CA -0.847 61.360 62.300 -0.155 0.000 0.963 87 V CB 1.750 33.617 31.823 0.074 0.000 1.025 87 V HN 0.913 nan 8.190 nan 0.000 0.432 88 W N 3.560 124.875 121.300 0.024 0.000 2.322 88 W HA 0.370 5.030 4.660 0.000 0.000 0.307 88 W C 0.441 176.949 176.519 -0.019 0.000 1.220 88 W CA -0.185 57.170 57.345 0.016 0.000 1.210 88 W CB 1.562 31.048 29.460 0.042 0.000 1.223 88 W HN 1.008 nan 8.180 nan 0.000 0.511 89 N N 1.263 120.023 118.700 0.099 0.000 2.268 89 N HA -0.139 4.601 4.740 0.001 0.000 0.204 89 N C 0.402 175.990 175.510 0.129 0.000 1.124 89 N CA 0.052 53.046 53.050 -0.094 0.000 0.838 89 N CB -0.496 37.815 38.487 -0.294 0.000 0.994 89 N HN 0.275 nan 8.380 nan 0.000 0.489 90 N N 0.172 118.981 118.700 0.182 0.000 2.268 90 N HA 0.027 4.767 4.740 0.001 0.000 0.204 90 N C -0.461 175.128 175.510 0.130 0.000 1.124 90 N CA 0.098 53.233 53.050 0.141 0.000 0.838 90 N CB 0.331 38.888 38.487 0.116 0.000 0.994 90 N HN -0.020 nan 8.380 nan 0.000 0.489 91 K N -0.171 120.343 120.400 0.190 0.000 2.435 91 K HA 0.480 4.800 4.320 0.001 0.000 0.251 91 K C -0.982 175.740 176.600 0.203 0.000 0.954 91 K CA -0.396 55.988 56.287 0.160 0.000 0.820 91 K CB 2.065 34.660 32.500 0.159 0.000 1.292 91 K HN -0.091 nan 8.250 nan 0.000 0.436 92 T N 3.009 117.630 114.554 0.112 0.000 2.949 92 T HA 0.405 4.756 4.350 0.001 0.000 0.300 92 T C -2.431 172.279 174.700 0.016 0.000 0.988 92 T CA -1.185 60.948 62.100 0.055 0.000 0.993 92 T CB 1.733 70.612 68.868 0.020 0.000 0.984 92 T HN 0.255 nan 8.240 nan 0.000 0.442 93 P HA 0.220 nan 4.420 nan 0.000 0.272 93 P C -0.195 177.166 177.300 0.102 0.000 1.240 93 P CA -0.484 62.576 63.100 -0.066 0.000 0.791 93 P CB 0.284 31.925 31.700 -0.097 0.000 0.978 94 H N -0.314 118.803 119.070 0.079 0.000 3.064 94 H HA 0.229 4.785 4.556 0.001 0.000 0.329 94 H C 0.283 175.802 175.328 0.317 0.000 1.020 94 H CA -0.634 55.553 56.048 0.232 0.000 1.402 94 H CB 0.354 30.312 29.762 0.327 0.000 1.379 94 H HN 0.419 nan 8.280 nan 0.000 0.594 95 A N 4.859 127.955 122.820 0.461 0.000 2.289 95 A HA 0.283 4.603 4.320 0.001 0.000 0.298 95 A C 0.200 178.049 177.584 0.442 0.000 1.208 95 A CA -0.675 51.626 52.037 0.440 0.000 0.845 95 A CB 0.018 19.275 19.000 0.427 0.000 1.125 95 A HN 0.686 nan 8.150 nan 0.000 0.517 96 I N 2.622 123.375 120.570 0.305 0.000 2.587 96 I HA 0.085 4.256 4.170 0.001 0.000 0.284 96 I C 1.363 177.539 176.117 0.100 0.000 1.134 96 I CA 0.286 61.661 61.300 0.126 0.000 1.410 96 I CB 1.125 39.178 38.000 0.088 0.000 1.392 96 I HN 0.786 nan 8.210 nan 0.000 0.545 97 A N 5.472 128.142 122.820 -0.249 0.000 1.973 97 A HA 0.704 5.025 4.320 0.001 0.000 0.210 97 A C 0.879 178.298 177.584 -0.275 0.000 1.200 97 A CA 0.831 52.560 52.037 -0.514 0.000 0.707 97 A CB 0.249 18.411 19.000 -1.397 0.000 0.862 97 A HN 0.767 nan 8.150 nan 0.000 0.461 98 A N -0.980 121.702 122.820 -0.230 0.000 2.601 98 A HA 0.649 4.969 4.320 0.001 0.000 0.291 98 A C -1.631 175.883 177.584 -0.117 0.000 1.075 98 A CA -0.497 51.452 52.037 -0.146 0.000 0.671 98 A CB 0.523 19.425 19.000 -0.162 0.000 1.277 98 A HN 0.555 nan 8.150 nan 0.000 0.417 99 I N -0.340 120.187 120.570 -0.072 0.000 2.828 99 I HA 0.783 4.953 4.170 0.001 0.000 0.302 99 I C 0.108 176.201 176.117 -0.040 0.000 1.101 99 I CA -0.810 60.458 61.300 -0.055 0.000 1.031 99 I CB 2.231 40.224 38.000 -0.013 0.000 1.231 99 I HN 0.747 nan 8.210 nan 0.000 0.427 100 S N 4.567 120.245 115.700 -0.036 0.000 2.538 100 S HA 0.878 5.349 4.470 0.001 0.000 0.288 100 S C -0.922 173.674 174.600 -0.007 0.000 1.108 100 S CA -0.742 57.444 58.200 -0.024 0.000 0.971 100 S CB 1.259 64.439 63.200 -0.033 0.000 1.041 100 S HN 0.605 nan 8.310 nan 0.000 0.483 101 M N 2.764 122.365 119.600 0.001 0.000 2.326 101 M HA 0.767 5.247 4.480 0.001 0.000 0.306 101 M C -0.499 175.804 176.300 0.006 0.000 1.054 101 M CA -0.561 54.746 55.300 0.013 0.000 0.922 101 M CB 2.272 34.883 32.600 0.019 0.000 1.632 101 M HN 0.992 nan 8.290 nan 0.000 0.436 102 A N 2.827 125.652 122.820 0.009 0.000 2.566 102 A HA 1.003 5.323 4.320 0.001 0.000 0.292 102 A C -0.834 176.754 177.584 0.007 0.000 1.112 102 A CA -0.598 51.441 52.037 0.004 0.000 0.707 102 A CB 1.724 20.724 19.000 -0.000 0.000 1.302 102 A HN 0.839 nan 8.150 nan 0.000 0.409 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.052 53.050 0.003 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667