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 1ww4_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 T N 1.546 116.117 114.554 0.029 0.000 4.341 3 T HA 0.434 4.784 4.350 -0.000 0.000 0.215 3 T C -0.215 174.506 174.700 0.035 0.000 0.947 3 T CA 0.070 62.187 62.100 0.028 0.000 1.470 3 T CB -0.136 68.746 68.868 0.022 0.000 0.786 3 T HN 0.374 nan 8.240 nan 0.000 0.603 4 S N 1.555 117.282 115.700 0.045 0.000 2.598 4 S HA 0.757 5.227 4.470 -0.000 0.000 0.256 4 S C 0.451 175.083 174.600 0.054 0.000 1.350 4 S CA -0.373 57.863 58.200 0.060 0.000 0.984 4 S CB 0.889 64.139 63.200 0.082 0.000 0.930 4 S HN 0.957 nan 8.310 nan 0.000 0.577 5 A N 0.557 123.412 122.820 0.059 0.000 2.486 5 A HA 0.656 4.976 4.320 -0.000 0.000 0.300 5 A C -1.176 176.413 177.584 0.009 0.000 1.048 5 A CA -0.641 51.413 52.037 0.030 0.000 0.696 5 A CB 1.239 20.248 19.000 0.016 0.000 1.278 5 A HN 0.540 nan 8.150 nan 0.000 0.405 6 V N 2.484 122.374 119.914 -0.039 0.000 2.370 6 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 6 V C -0.479 175.508 176.094 -0.179 0.000 1.023 6 V CA -0.548 61.667 62.300 -0.143 0.000 0.857 6 V CB 1.289 33.040 31.823 -0.120 0.000 0.985 6 V HN 0.888 nan 8.190 nan 0.000 0.443 7 N N 4.042 122.604 118.700 -0.230 0.000 2.314 7 N HA 0.701 5.441 4.740 -0.000 0.000 0.294 7 N C -1.129 174.124 175.510 -0.430 0.000 1.029 7 N CA -0.454 52.405 53.050 -0.318 0.000 0.845 7 N CB 2.143 40.510 38.487 -0.200 0.000 1.321 7 N HN 0.565 nan 8.380 nan 0.000 0.481 8 I N 2.287 122.514 120.570 -0.571 0.000 2.404 8 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 8 I C -1.063 174.701 176.117 -0.589 0.000 0.992 8 I CA -0.730 60.323 61.300 -0.412 0.000 1.149 8 I CB 0.906 38.760 38.000 -0.243 0.000 1.315 8 I HN 0.407 nan 8.210 nan 0.000 0.446 9 Y N 3.639 123.914 120.300 -0.042 0.000 2.492 9 Y HA 0.431 4.981 4.550 -0.000 0.000 0.346 9 Y C -0.215 175.693 175.900 0.013 0.000 0.997 9 Y CA -1.089 57.004 58.100 -0.012 0.000 1.025 9 Y CB 1.581 40.038 38.460 -0.004 0.000 1.263 9 Y HN 0.416 nan 8.280 nan 0.000 0.454 10 N N 3.017 121.823 118.700 0.177 0.000 2.424 10 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 10 N C -1.239 174.363 175.510 0.153 0.000 0.985 10 N CA -0.321 52.806 53.050 0.129 0.000 0.921 10 N CB 1.486 40.020 38.487 0.078 0.000 1.149 10 N HN 0.581 nan 8.380 nan 0.000 0.492 11 I N 1.327 121.997 120.570 0.167 0.000 2.354 11 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 11 I C 0.294 176.564 176.117 0.255 0.000 1.007 11 I CA -0.471 60.948 61.300 0.198 0.000 1.167 11 I CB 1.214 39.352 38.000 0.229 0.000 1.320 11 I HN 0.151 nan 8.210 nan 0.000 0.458 12 S N 4.309 120.122 115.700 0.189 0.000 2.565 12 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 12 S C 0.519 175.195 174.600 0.126 0.000 1.309 12 S CA -0.690 57.610 58.200 0.167 0.000 1.043 12 S CB 1.330 64.580 63.200 0.083 0.000 0.939 12 S HN 0.719 nan 8.310 nan 0.000 0.504 13 A N 1.881 124.699 122.820 -0.004 0.000 2.567 13 A HA 0.450 4.770 4.320 -0.000 0.000 0.240 13 A C 1.523 178.960 177.584 -0.246 0.000 1.053 13 A CA 0.453 52.198 52.037 -0.486 0.000 0.755 13 A CB -1.025 17.676 19.000 -0.499 0.000 0.978 13 A HN 1.790 nan 8.150 nan 0.000 0.507 14 G N 0.486 109.131 108.800 -0.258 0.000 2.175 14 G HA2 0.169 4.129 3.960 -0.000 0.000 0.244 14 G HA3 0.169 4.129 3.960 -0.000 0.000 0.244 14 G C 0.515 175.390 174.900 -0.041 0.000 0.982 14 G CA 0.650 45.681 45.100 -0.116 0.000 0.641 14 G HN 2.188 nan 8.290 nan 0.000 0.527 15 A N -0.734 122.078 122.820 -0.013 0.000 2.261 15 A HA 0.942 5.262 4.320 -0.000 0.000 0.323 15 A C 0.315 177.926 177.584 0.046 0.000 1.107 15 A CA 0.495 52.549 52.037 0.028 0.000 0.883 15 A CB 1.723 20.753 19.000 0.050 0.000 1.251 15 A HN 1.612 nan 8.150 nan 0.000 0.502 16 S N -0.963 114.757 115.700 0.034 0.000 2.575 16 S HA 0.594 5.064 4.470 -0.000 0.000 0.278 16 S C -1.030 173.574 174.600 0.007 0.000 1.139 16 S CA -0.097 58.114 58.200 0.019 0.000 0.954 16 S CB 1.050 64.249 63.200 -0.002 0.000 1.054 16 S HN 1.879 nan 8.310 nan 0.000 0.483 17 V N 1.381 121.284 119.914 -0.018 0.000 2.769 17 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 17 V C -0.918 175.115 176.094 -0.102 0.000 1.061 17 V CA -0.867 61.408 62.300 -0.043 0.000 0.931 17 V CB 1.918 33.712 31.823 -0.049 0.000 1.010 17 V HN 0.780 nan 8.190 nan 0.000 0.433 18 D N 4.103 124.464 120.400 -0.065 0.000 2.280 18 D HA 0.425 5.065 4.640 -0.000 0.000 0.243 18 D C 0.080 176.323 176.300 -0.095 0.000 1.129 18 D CA 0.017 53.977 54.000 -0.067 0.000 0.848 18 D CB 1.910 42.701 40.800 -0.015 0.000 1.107 18 D HN 0.561 nan 8.370 nan 0.000 0.471 19 L N 1.506 122.628 121.223 -0.168 0.000 2.456 19 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 19 L C 1.624 178.536 176.870 0.070 0.000 1.189 19 L CA -0.343 54.400 54.840 -0.161 0.000 0.846 19 L CB 0.566 42.530 42.059 -0.159 0.000 1.111 19 L HN 0.432 nan 8.230 nan 0.000 0.475 20 A N 2.942 125.908 122.820 0.243 0.000 2.167 20 A HA 0.393 4.713 4.320 -0.000 0.000 0.214 20 A C 0.901 178.545 177.584 0.100 0.000 1.151 20 A CA 1.012 53.140 52.037 0.153 0.000 0.735 20 A CB -0.087 18.998 19.000 0.140 0.000 0.802 20 A HN 0.754 nan 8.150 nan 0.000 0.467 21 A N 0.560 123.447 122.820 0.112 0.000 2.429 21 A HA 0.638 4.958 4.320 -0.000 0.000 0.289 21 A C -3.116 174.500 177.584 0.054 0.000 1.043 21 A CA -1.512 50.568 52.037 0.070 0.000 0.722 21 A CB 1.108 20.148 19.000 0.068 0.000 1.243 21 A HN 0.084 nan 8.150 nan 0.000 0.415 22 P HA 0.268 nan 4.420 nan 0.000 0.271 22 P C -0.384 176.939 177.300 0.038 0.000 1.218 22 P CA 0.004 63.122 63.100 0.029 0.000 0.780 22 P CB 1.103 32.821 31.700 0.029 0.000 0.901 23 V N 2.891 122.828 119.914 0.037 0.000 2.368 23 V HA 0.263 4.383 4.120 -0.000 0.000 0.266 23 V C 1.065 177.206 176.094 0.079 0.000 1.045 23 V CA 0.310 62.642 62.300 0.054 0.000 0.899 23 V CB 0.499 32.347 31.823 0.042 0.000 1.006 23 V HN 0.713 nan 8.190 nan 0.000 0.470 24 T N 2.977 117.576 114.554 0.074 0.000 2.804 24 T HA 0.337 4.687 4.350 -0.000 0.000 0.272 24 T C 0.272 175.014 174.700 0.070 0.000 0.986 24 T CA -0.330 61.812 62.100 0.071 0.000 0.999 24 T CB 1.606 70.507 68.868 0.054 0.000 1.307 24 T HN 0.612 nan 8.240 nan 0.000 0.586 25 T N 1.465 116.049 114.554 0.051 0.000 2.866 25 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 25 T C 1.325 176.068 174.700 0.071 0.000 1.005 25 T CA 1.404 63.532 62.100 0.047 0.000 1.162 25 T CB -0.231 68.657 68.868 0.034 0.000 0.968 25 T HN 1.176 nan 8.240 nan 0.000 0.530 26 G N 3.416 112.272 108.800 0.093 0.000 2.217 26 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 26 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 26 G C -0.019 174.954 174.900 0.122 0.000 0.990 26 G CA -0.092 45.079 45.100 0.119 0.000 0.627 26 G HN 0.671 nan 8.290 nan 0.000 0.522 27 D N 0.179 120.642 120.400 0.104 0.000 2.387 27 D HA 0.684 5.324 4.640 -0.000 0.000 0.251 27 D C 0.851 177.200 176.300 0.082 0.000 1.141 27 D CA 0.122 54.182 54.000 0.102 0.000 0.987 27 D CB 1.237 42.089 40.800 0.087 0.000 1.116 27 D HN 0.362 nan 8.370 nan 0.000 0.491 28 I N -0.210 120.403 120.570 0.072 0.000 2.689 28 I HA 0.402 4.572 4.170 -0.000 0.000 0.299 28 I C -0.740 175.353 176.117 -0.040 0.000 1.059 28 I CA -1.023 60.252 61.300 -0.043 0.000 1.055 28 I CB 2.378 40.325 38.000 -0.089 0.000 1.243 28 I HN -0.117 nan 8.210 nan 0.000 0.425 29 V N 3.021 122.819 119.914 -0.195 0.000 2.569 29 V HA 0.486 4.606 4.120 -0.000 0.000 0.301 29 V C -0.443 175.383 176.094 -0.446 0.000 1.044 29 V CA -0.366 61.754 62.300 -0.301 0.000 0.874 29 V CB 2.027 33.651 31.823 -0.332 0.000 1.002 29 V HN 0.798 nan 8.190 nan 0.000 0.424 30 T N 4.893 119.148 114.554 -0.498 0.000 2.863 30 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 30 T C -1.012 173.208 174.700 -0.800 0.000 1.009 30 T CA -0.237 61.511 62.100 -0.586 0.000 0.989 30 T CB 1.220 69.778 68.868 -0.516 0.000 1.004 30 T HN 0.283 nan 8.240 nan 0.000 0.455 31 F N 2.174 121.865 119.950 -0.431 0.000 2.444 31 F HA 0.617 5.144 4.527 -0.000 0.000 0.342 31 F C -0.544 174.932 175.800 -0.540 0.000 1.121 31 F CA -1.219 56.565 58.000 -0.361 0.000 0.997 31 F CB 0.994 39.842 39.000 -0.253 0.000 1.130 31 F HN 0.433 nan 8.300 nan 0.000 0.454 32 F N 1.685 121.595 119.950 -0.067 0.000 2.426 32 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 32 F C 0.283 175.918 175.800 -0.275 0.000 1.124 32 F CA -0.647 57.261 58.000 -0.153 0.000 1.008 32 F CB 1.931 40.871 39.000 -0.100 0.000 1.139 32 F HN 0.297 nan 8.300 nan 0.000 0.452 33 S N 0.964 116.514 115.700 -0.249 0.000 2.472 33 S HA 0.432 4.902 4.470 -0.000 0.000 0.303 33 S C 0.379 174.884 174.600 -0.158 0.000 1.099 33 S CA -0.515 57.455 58.200 -0.383 0.000 1.077 33 S CB 1.022 63.658 63.200 -0.940 0.000 1.031 33 S HN 0.645 nan 8.310 nan 0.000 0.487 34 S N 2.652 118.297 115.700 -0.092 0.000 2.582 34 S HA 0.663 5.133 4.470 -0.000 0.000 0.234 34 S C 0.174 174.752 174.600 -0.037 0.000 0.961 34 S CA -0.111 58.061 58.200 -0.046 0.000 0.953 34 S CB -0.091 63.090 63.200 -0.032 0.000 0.800 34 S HN 1.054 nan 8.310 nan 0.000 0.471 35 A N 0.542 123.333 122.820 -0.047 0.000 2.612 35 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 35 A C -1.942 175.628 177.584 -0.024 0.000 1.075 35 A CA -0.731 51.292 52.037 -0.023 0.000 0.680 35 A CB 1.390 20.392 19.000 0.003 0.000 1.279 35 A HN 0.574 nan 8.150 nan 0.000 0.411 36 L N 1.117 122.311 121.223 -0.047 0.000 2.528 36 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 36 L C -1.441 175.364 176.870 -0.109 0.000 0.961 36 L CA -0.126 54.645 54.840 -0.115 0.000 0.866 36 L CB 1.553 43.500 42.059 -0.187 0.000 1.248 36 L HN 0.722 nan 8.230 nan 0.000 0.404 37 N N 6.481 125.104 118.700 -0.128 0.000 2.696 37 N HA 0.292 5.032 4.740 -0.000 0.000 0.246 37 N C 0.142 175.585 175.510 -0.112 0.000 1.057 37 N CA -0.631 52.363 53.050 -0.094 0.000 0.867 37 N CB 1.228 39.676 38.487 -0.065 0.000 1.141 37 N HN 0.423 nan 8.380 nan 0.000 0.517 38 L N 0.716 121.887 121.223 -0.086 0.000 2.554 38 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 38 L C 1.253 178.110 176.870 -0.023 0.000 1.137 38 L CA 1.021 55.830 54.840 -0.051 0.000 0.863 38 L CB -1.040 41.013 42.059 -0.011 0.000 0.985 38 L HN 0.487 nan 8.230 nan 0.000 0.451 39 S N -2.078 113.606 115.700 -0.026 0.000 2.558 39 S HA 0.493 4.963 4.470 -0.000 0.000 0.238 39 S C 1.146 175.733 174.600 -0.021 0.000 1.183 39 S CA 0.052 58.243 58.200 -0.015 0.000 1.185 39 S CB 0.768 63.963 63.200 -0.008 0.000 1.003 39 S HN 0.122 nan 8.310 nan 0.000 0.478 40 A N 1.509 124.310 122.820 -0.031 0.000 1.861 40 A HA 0.726 5.046 4.320 -0.000 0.000 0.212 40 A C 1.399 178.969 177.584 -0.024 0.000 1.199 40 A CA 0.919 52.936 52.037 -0.032 0.000 0.613 40 A CB -0.649 18.322 19.000 -0.048 0.000 0.846 40 A HN 1.526 nan 8.150 nan 0.000 0.446 41 G N -2.763 106.023 108.800 -0.023 0.000 2.368 41 G HA2 0.550 4.510 3.960 -0.000 0.000 0.269 41 G HA3 0.550 4.510 3.960 -0.000 0.000 0.269 41 G C -0.733 174.157 174.900 -0.017 0.000 1.291 41 G CA -0.120 44.970 45.100 -0.017 0.000 0.903 41 G HN 1.221 nan 8.290 nan 0.000 0.483 42 A N -0.768 122.044 122.820 -0.014 0.000 2.303 42 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 42 A C 0.624 178.199 177.584 -0.016 0.000 1.149 42 A CA 0.499 52.528 52.037 -0.013 0.000 0.822 42 A CB 0.960 19.954 19.000 -0.010 0.000 1.131 42 A HN 2.125 nan 8.150 nan 0.000 0.493 43 G N -0.070 108.721 108.800 -0.015 0.000 2.389 43 G HA2 0.481 4.441 3.960 -0.000 0.000 0.317 43 G HA3 0.481 4.441 3.960 -0.000 0.000 0.317 43 G C -0.096 174.796 174.900 -0.012 0.000 1.137 43 G CA -0.275 44.815 45.100 -0.016 0.000 0.870 43 G HN 0.658 nan 8.290 nan 0.000 0.496 44 S N 2.168 117.862 115.700 -0.010 0.000 2.979 44 S HA 0.242 4.712 4.470 -0.000 0.000 0.210 44 S C -1.092 173.509 174.600 0.002 0.000 1.364 44 S CA -0.732 57.465 58.200 -0.005 0.000 1.208 44 S CB 0.865 64.062 63.200 -0.005 0.000 1.167 44 S HN 0.665 nan 8.310 nan 0.000 0.519 45 P HA 0.126 nan 4.420 nan 0.000 0.259 45 P C -0.484 176.805 177.300 -0.017 0.000 1.233 45 P CA -0.017 63.075 63.100 -0.013 0.000 0.827 45 P CB 0.184 31.871 31.700 -0.022 0.000 1.154 46 N N 0.994 119.689 118.700 -0.009 0.000 2.444 46 N HA 0.105 4.845 4.740 -0.000 0.000 0.271 46 N C 0.419 175.922 175.510 -0.011 0.000 1.069 46 N CA -0.396 52.648 53.050 -0.011 0.000 0.965 46 N CB 0.568 39.060 38.487 0.008 0.000 1.092 46 N HN -0.058 nan 8.380 nan 0.000 0.476 47 N N 0.332 119.024 118.700 -0.014 0.000 2.250 47 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 47 N C -0.432 175.048 175.510 -0.049 0.000 1.017 47 N CA 0.953 53.982 53.050 -0.035 0.000 0.866 47 N CB 0.444 38.901 38.487 -0.049 0.000 0.985 47 N HN 0.411 nan 8.380 nan 0.000 0.429 48 T N -0.575 113.964 114.554 -0.025 0.000 2.993 48 T HA 0.718 5.068 4.350 -0.000 0.000 0.312 48 T C -1.572 173.175 174.700 0.078 0.000 1.115 48 T CA -0.792 61.303 62.100 -0.008 0.000 1.027 48 T CB 2.064 70.769 68.868 -0.272 0.000 1.116 48 T HN 0.066 nan 8.240 nan 0.000 0.464 49 A N 3.075 125.947 122.820 0.088 0.000 2.398 49 A HA 0.816 5.136 4.320 -0.000 0.000 0.301 49 A C -1.730 175.879 177.584 0.042 0.000 1.041 49 A CA -0.615 51.422 52.037 -0.001 0.000 0.711 49 A CB 0.926 19.940 19.000 0.022 0.000 1.240 49 A HN 0.572 nan 8.150 nan 0.000 0.420 50 L N 2.290 123.450 121.223 -0.106 0.000 2.333 50 L HA 0.514 4.854 4.340 -0.000 0.000 0.280 50 L C -0.499 176.286 176.870 -0.143 0.000 1.004 50 L CA -0.427 54.275 54.840 -0.229 0.000 0.820 50 L CB 1.134 42.847 42.059 -0.577 0.000 1.247 50 L HN 0.859 nan 8.230 nan 0.000 0.416 51 N N 3.273 121.953 118.700 -0.033 0.000 2.238 51 N HA 0.698 5.438 4.740 -0.000 0.000 0.302 51 N C -1.300 174.211 175.510 0.003 0.000 1.072 51 N CA -0.617 52.460 53.050 0.045 0.000 0.792 51 N CB 2.368 40.938 38.487 0.137 0.000 1.425 51 N HN 0.231 nan 8.380 nan 0.000 0.478 52 L N 2.172 123.383 121.223 -0.019 0.000 2.298 52 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 52 L C -1.108 175.723 176.870 -0.064 0.000 1.013 52 L CA -0.264 54.554 54.840 -0.037 0.000 0.824 52 L CB 0.881 42.880 42.059 -0.099 0.000 1.221 52 L HN 0.423 nan 8.230 nan 0.000 0.418 53 L N 2.124 123.285 121.223 -0.104 0.000 2.329 53 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 53 L C 0.607 177.441 176.870 -0.060 0.000 1.014 53 L CA -0.525 54.225 54.840 -0.150 0.000 0.814 53 L CB 1.987 43.881 42.059 -0.275 0.000 1.257 53 L HN 0.674 nan 8.230 nan 0.000 0.424 54 S N 0.238 115.924 115.700 -0.024 0.000 2.634 54 S HA 0.107 4.577 4.470 -0.000 0.000 0.261 54 S C 0.793 175.387 174.600 -0.011 0.000 1.271 54 S CA -0.374 57.832 58.200 0.011 0.000 0.985 54 S CB 0.975 64.200 63.200 0.042 0.000 0.968 54 S HN 0.786 nan 8.310 nan 0.000 0.568 55 E N 0.012 120.214 120.200 0.003 0.000 2.472 55 E HA -0.090 4.260 4.350 -0.000 0.000 0.200 55 E C 0.764 177.363 176.600 -0.003 0.000 1.046 55 E CA 0.414 56.812 56.400 -0.003 0.000 0.871 55 E CB -0.138 29.565 29.700 0.005 0.000 0.806 55 E HN 0.578 nan 8.360 nan 0.000 0.533 56 N N -0.718 117.983 118.700 0.002 0.000 2.280 56 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 56 N C 0.846 176.356 175.510 0.000 0.000 1.109 56 N CA 0.841 53.894 53.050 0.005 0.000 0.855 56 N CB 1.321 39.817 38.487 0.015 0.000 0.974 56 N HN 0.303 nan 8.380 nan 0.000 0.482 57 G N 0.393 109.182 108.800 -0.018 0.000 2.175 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 57 G C 0.306 175.198 174.900 -0.013 0.000 0.982 57 G CA 0.147 45.227 45.100 -0.034 0.000 0.641 57 G HN 0.554 nan 8.290 nan 0.000 0.527 58 A N -0.250 122.583 122.820 0.022 0.000 2.498 58 A HA 0.548 4.868 4.320 -0.000 0.000 0.239 58 A C 0.052 177.690 177.584 0.090 0.000 1.068 58 A CA 0.141 52.233 52.037 0.092 0.000 0.766 58 A CB 0.130 19.183 19.000 0.088 0.000 1.003 58 A HN 0.712 nan 8.150 nan 0.000 0.497 59 Y N 3.453 123.770 120.300 0.030 0.000 2.632 59 Y HA 0.099 4.649 4.550 -0.000 0.000 0.336 59 Y C 1.133 177.135 175.900 0.170 0.000 1.237 59 Y CA -0.637 57.524 58.100 0.101 0.000 1.595 59 Y CB 0.266 38.800 38.460 0.124 0.000 1.508 59 Y HN 0.616 nan 8.280 nan 0.000 0.480 60 L N 1.607 122.960 121.223 0.216 0.000 2.010 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.219 60 L C 0.410 177.447 176.870 0.278 0.000 1.077 60 L CA 1.682 56.687 54.840 0.275 0.000 0.773 60 L CB -0.738 41.469 42.059 0.246 0.000 0.892 60 L HN 0.464 nan 8.230 nan 0.000 0.436 61 L N -1.900 119.385 121.223 0.103 0.000 2.470 61 L HA 0.357 4.697 4.340 -0.000 0.000 0.268 61 L C -0.967 175.954 176.870 0.085 0.000 0.964 61 L CA -0.530 54.292 54.840 -0.031 0.000 0.839 61 L CB 1.524 43.335 42.059 -0.413 0.000 1.276 61 L HN 0.241 nan 8.230 nan 0.000 0.403 62 H N 4.996 124.064 119.070 -0.004 0.000 2.511 62 H HA 0.717 5.273 4.556 -0.000 0.000 0.328 62 H C -1.355 173.806 175.328 -0.279 0.000 1.044 62 H CA -0.451 55.602 56.048 0.009 0.000 1.212 62 H CB 1.056 30.892 29.762 0.123 0.000 1.428 62 H HN 0.605 nan 8.280 nan 0.000 0.483 63 I N 4.675 124.828 120.570 -0.694 0.000 2.389 63 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 63 I C -0.635 174.966 176.117 -0.860 0.000 0.999 63 I CA -0.836 59.944 61.300 -0.868 0.000 1.129 63 I CB 1.641 39.295 38.000 -0.576 0.000 1.288 63 I HN 0.713 nan 8.210 nan 0.000 0.444 64 A N 6.602 128.852 122.820 -0.950 0.000 2.359 64 A HA 0.803 5.123 4.320 -0.000 0.000 0.303 64 A C -1.222 176.006 177.584 -0.593 0.000 1.066 64 A CA -0.343 51.336 52.037 -0.597 0.000 0.730 64 A CB 0.670 19.401 19.000 -0.449 0.000 1.211 64 A HN 0.496 nan 8.150 nan 0.000 0.439 65 F N 2.011 121.797 119.950 -0.273 0.000 2.404 65 F HA 0.503 5.030 4.527 -0.000 0.000 0.354 65 F C 0.942 176.654 175.800 -0.146 0.000 1.122 65 F CA -0.247 57.637 58.000 -0.193 0.000 1.080 65 F CB 1.587 40.464 39.000 -0.204 0.000 1.131 65 F HN 0.470 nan 8.300 nan 0.000 0.471 66 R N 4.554 125.057 120.500 0.004 0.000 2.312 66 R HA 0.277 4.616 4.340 -0.000 0.000 0.310 66 R C 0.248 176.558 176.300 0.015 0.000 1.064 66 R CA -0.650 55.446 56.100 -0.006 0.000 0.983 66 R CB 1.278 31.552 30.300 -0.043 0.000 1.139 66 R HN 0.599 nan 8.270 nan 0.000 0.536 67 L N 2.772 124.008 121.223 0.022 0.000 1.989 67 L HA -0.289 4.050 4.340 -0.000 0.000 0.211 67 L C 2.864 179.742 176.870 0.013 0.000 1.071 67 L CA 1.946 56.800 54.840 0.023 0.000 0.749 67 L CB -0.517 41.545 42.059 0.006 0.000 0.890 67 L HN 0.589 nan 8.230 nan 0.000 0.431 68 Q N 0.087 119.888 119.800 0.002 0.000 2.181 68 Q HA -0.242 4.098 4.340 -0.000 0.000 0.205 68 Q C 1.419 177.419 176.000 -0.000 0.000 0.980 68 Q CA 1.958 57.761 55.803 0.000 0.000 0.862 68 Q CB -0.639 28.096 28.738 -0.005 0.000 0.905 68 Q HN 0.630 nan 8.270 nan 0.000 0.429 69 E N 0.950 121.147 120.200 -0.004 0.000 2.479 69 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 69 E C -0.157 176.442 176.600 -0.001 0.000 1.049 69 E CA -0.260 56.135 56.400 -0.008 0.000 0.870 69 E CB -0.040 29.648 29.700 -0.020 0.000 0.944 69 E HN 0.333 nan 8.360 nan 0.000 0.492 70 N N 1.276 119.981 118.700 0.010 0.000 2.689 70 N HA -0.190 4.550 4.740 -0.000 0.000 0.263 70 N C -1.383 174.138 175.510 0.018 0.000 0.987 70 N CA 0.511 53.575 53.050 0.024 0.000 0.782 70 N CB -0.855 37.647 38.487 0.025 0.000 0.903 70 N HN -0.037 nan 8.380 nan 0.000 0.547 71 V N 1.128 121.043 119.914 0.002 0.000 3.232 71 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 71 V C 0.016 176.055 176.094 -0.091 0.000 1.311 71 V CA -0.867 61.418 62.300 -0.024 0.000 1.061 71 V CB 2.293 34.098 31.823 -0.030 0.000 1.085 71 V HN 0.110 nan 8.190 nan 0.000 0.447 72 I N 1.338 121.825 120.570 -0.138 0.000 2.436 72 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 72 I C -0.986 174.947 176.117 -0.306 0.000 1.010 72 I CA -0.876 60.197 61.300 -0.377 0.000 1.098 72 I CB 2.040 39.790 38.000 -0.416 0.000 1.266 72 I HN 0.225 nan 8.210 nan 0.000 0.434 73 V N 6.059 125.666 119.914 -0.511 0.000 2.513 73 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 73 V C -0.809 174.914 176.094 -0.618 0.000 1.035 73 V CA -0.572 61.521 62.300 -0.346 0.000 0.889 73 V CB 1.731 33.393 31.823 -0.268 0.000 0.988 73 V HN 0.367 nan 8.190 nan 0.000 0.440 74 F N 3.629 123.471 119.950 -0.179 0.000 2.477 74 F HA 0.658 5.185 4.527 -0.000 0.000 0.335 74 F C 0.278 176.049 175.800 -0.048 0.000 1.130 74 F CA -0.380 57.490 58.000 -0.218 0.000 0.948 74 F CB 1.587 40.463 39.000 -0.206 0.000 1.154 74 F HN 0.471 nan 8.300 nan 0.000 0.439 75 N N 0.331 119.054 118.700 0.038 0.000 3.344 75 N HA 0.684 5.424 4.740 -0.000 0.000 0.296 75 N C -1.492 174.247 175.510 0.380 0.000 1.571 75 N CA -0.575 52.602 53.050 0.212 0.000 0.844 75 N CB 2.296 40.713 38.487 -0.117 0.000 1.718 75 N HN 0.456 nan 8.380 nan 0.000 0.589 76 S N -0.775 115.267 115.700 0.569 0.000 2.643 76 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 76 S C -1.528 173.387 174.600 0.524 0.000 1.166 76 S CA -0.869 57.688 58.200 0.595 0.000 0.815 76 S CB 2.659 66.152 63.200 0.489 0.000 1.139 76 S HN 0.805 nan 8.310 nan 0.000 0.472 77 R N 0.319 120.976 120.500 0.262 0.000 3.197 77 R HA 0.412 4.752 4.340 -0.000 0.000 0.261 77 R C -2.083 174.217 176.300 -0.000 0.000 1.015 77 R CA -0.804 55.296 56.100 0.001 0.000 0.949 77 R CB 0.586 30.613 30.300 -0.456 0.000 1.256 77 R HN 0.472 nan 8.270 nan 0.000 0.514 78 Q N 2.035 121.824 119.800 -0.018 0.000 2.368 78 Q HA 0.425 4.765 4.340 -0.000 0.000 0.237 78 Q C -2.253 173.722 176.000 -0.040 0.000 0.987 78 Q CA -1.572 54.234 55.803 0.004 0.000 0.896 78 Q CB 0.947 29.688 28.738 0.005 0.000 1.241 78 Q HN 0.467 nan 8.270 nan 0.000 0.485 79 P HA -0.045 nan 4.420 nan 0.000 0.267 79 P C -0.987 176.277 177.300 -0.061 0.000 1.200 79 P CA 0.231 63.321 63.100 -0.017 0.000 0.772 79 P CB 0.342 32.045 31.700 0.006 0.000 0.855 80 N N -0.750 117.898 118.700 -0.087 0.000 2.689 80 N HA -0.176 4.564 4.740 -0.000 0.000 0.263 80 N C -0.328 175.123 175.510 -0.098 0.000 0.987 80 N CA 1.430 54.425 53.050 -0.093 0.000 0.782 80 N CB -1.170 37.284 38.487 -0.055 0.000 0.903 80 N HN 0.551 nan 8.380 nan 0.000 0.547 81 A N -0.192 122.540 122.820 -0.148 0.000 2.594 81 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 81 A C -2.457 175.010 177.584 -0.196 0.000 1.105 81 A CA -1.063 50.897 52.037 -0.127 0.000 0.694 81 A CB 1.863 20.808 19.000 -0.091 0.000 1.291 81 A HN 0.052 nan 8.150 nan 0.000 0.410 82 P HA 0.215 nan 4.420 nan 0.000 0.276 82 P C -0.735 176.503 177.300 -0.103 0.000 1.252 82 P CA -0.289 62.740 63.100 -0.119 0.000 0.802 82 P CB 0.480 32.165 31.700 -0.025 0.000 1.035 83 W N 0.607 121.862 121.300 -0.075 0.000 2.170 83 W HA 0.094 4.754 4.660 -0.000 0.000 0.342 83 W C 0.949 177.455 176.519 -0.023 0.000 1.294 83 W CA -0.571 56.726 57.345 -0.079 0.000 1.246 83 W CB 0.263 29.660 29.460 -0.105 0.000 1.156 83 W HN 0.197 nan 8.180 nan 0.000 0.572 84 L N 2.026 123.483 121.223 0.389 0.000 3.011 84 L HA 0.364 4.703 4.340 -0.000 0.000 0.185 84 L C 0.124 177.106 176.870 0.186 0.000 1.457 84 L CA -1.178 53.802 54.840 0.234 0.000 1.482 84 L CB -0.829 41.363 42.059 0.221 0.000 2.432 84 L HN -0.032 nan 8.230 nan 0.000 0.546 85 V N 1.044 121.046 119.914 0.147 0.000 2.425 85 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 85 V C 0.209 176.384 176.094 0.135 0.000 1.017 85 V CA -0.174 62.189 62.300 0.106 0.000 1.062 85 V CB -0.312 31.552 31.823 0.069 0.000 0.997 85 V HN 0.690 nan 8.190 nan 0.000 0.476 86 E N 5.462 125.719 120.200 0.095 0.000 2.109 86 E HA 0.378 4.728 4.350 -0.000 0.000 0.278 86 E C -0.540 176.129 176.600 0.114 0.000 0.954 86 E CA -0.884 55.576 56.400 0.099 0.000 0.779 86 E CB 1.093 30.782 29.700 -0.020 0.000 1.093 86 E HN 0.575 nan 8.360 nan 0.000 0.401 87 Q N 2.964 122.892 119.800 0.212 0.000 2.382 87 Q HA 0.355 4.695 4.340 -0.000 0.000 0.229 87 Q C 0.024 176.146 176.000 0.203 0.000 1.006 87 Q CA -0.077 55.837 55.803 0.185 0.000 0.916 87 Q CB 1.204 30.078 28.738 0.227 0.000 1.235 87 Q HN 0.729 nan 8.270 nan 0.000 0.512 88 R N -1.433 119.155 120.500 0.146 0.000 2.629 88 R HA 0.624 4.964 4.340 -0.000 0.000 0.266 88 R C -1.443 174.917 176.300 0.099 0.000 1.051 88 R CA -0.760 55.429 56.100 0.148 0.000 0.895 88 R CB 0.550 30.884 30.300 0.056 0.000 1.246 88 R HN 0.255 nan 8.270 nan 0.000 0.459 89 V N 1.742 121.732 119.914 0.127 0.000 2.448 89 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 89 V C 0.012 176.130 176.094 0.039 0.000 1.025 89 V CA -0.617 61.725 62.300 0.069 0.000 0.859 89 V CB 2.081 33.962 31.823 0.096 0.000 0.988 89 V HN 0.877 nan 8.190 nan 0.000 0.431 90 S N 4.024 119.737 115.700 0.023 0.000 2.584 90 S HA 0.411 4.881 4.470 -0.000 0.000 0.273 90 S C 0.062 174.677 174.600 0.026 0.000 1.311 90 S CA -0.385 57.826 58.200 0.019 0.000 1.034 90 S CB 0.328 63.537 63.200 0.014 0.000 0.939 90 S HN 0.945 nan 8.310 nan 0.000 0.513 91 N N 0.406 119.126 118.700 0.032 0.000 2.695 91 N HA -0.143 4.597 4.740 -0.000 0.000 0.281 91 N C 0.344 175.897 175.510 0.071 0.000 1.648 91 N CA 0.308 53.387 53.050 0.048 0.000 1.250 91 N CB -0.554 37.958 38.487 0.041 0.000 0.876 91 N HN 0.300 nan 8.380 nan 0.000 0.473 92 V N 3.189 123.170 119.914 0.112 0.000 2.239 92 V HA -0.181 3.939 4.120 -0.000 0.000 0.242 92 V C 2.454 178.697 176.094 0.249 0.000 1.038 92 V CA 2.244 64.667 62.300 0.205 0.000 1.002 92 V CB -1.167 30.820 31.823 0.272 0.000 0.641 92 V HN 0.901 nan 8.190 nan 0.000 0.449 93 A N 0.439 123.400 122.820 0.233 0.000 1.940 93 A HA -0.381 3.939 4.320 -0.000 0.000 0.221 93 A C 2.017 179.711 177.584 0.184 0.000 1.190 93 A CA 2.740 54.919 52.037 0.235 0.000 0.647 93 A CB -1.237 17.848 19.000 0.142 0.000 0.821 93 A HN 0.736 nan 8.150 nan 0.000 0.457 94 N N -0.777 117.989 118.700 0.110 0.000 2.205 94 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 94 N C 1.631 177.162 175.510 0.035 0.000 1.015 94 N CA 1.209 54.300 53.050 0.067 0.000 0.862 94 N CB -0.114 38.399 38.487 0.043 0.000 0.986 94 N HN 0.547 nan 8.380 nan 0.000 0.429 95 Q N -0.052 119.736 119.800 -0.020 0.000 2.245 95 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 95 Q C 0.906 176.769 176.000 -0.229 0.000 0.955 95 Q CA 0.915 56.622 55.803 -0.160 0.000 0.870 95 Q CB -0.219 28.348 28.738 -0.284 0.000 0.945 95 Q HN 0.433 nan 8.270 nan 0.000 0.461 96 F N 0.410 120.424 119.950 0.106 0.000 2.732 96 F HA 0.232 4.759 4.527 -0.000 0.000 0.303 96 F C 0.798 176.640 175.800 0.070 0.000 1.110 96 F CA -0.581 57.475 58.000 0.095 0.000 1.355 96 F CB -0.009 39.048 39.000 0.095 0.000 1.081 96 F HN -0.100 nan 8.300 nan 0.000 0.565 97 I N 0.848 121.522 120.570 0.173 0.000 2.587 97 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 97 I C 1.207 177.389 176.117 0.109 0.000 1.134 97 I CA 0.596 61.971 61.300 0.125 0.000 1.410 97 I CB -0.235 37.815 38.000 0.083 0.000 1.392 97 I HN 0.417 nan 8.210 nan 0.000 0.545 98 G N 3.489 112.352 108.800 0.104 0.000 2.167 98 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.194 98 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.194 98 G C 0.346 175.310 174.900 0.107 0.000 1.027 98 G CA 0.192 45.345 45.100 0.088 0.000 0.717 98 G HN 0.590 nan 8.290 nan 0.000 0.501 99 S N -0.864 114.912 115.700 0.126 0.000 2.650 99 S HA 0.561 5.031 4.470 -0.000 0.000 0.182 99 S C 1.678 176.326 174.600 0.079 0.000 0.832 99 S CA 1.409 59.688 58.200 0.131 0.000 0.860 99 S CB 0.016 63.322 63.200 0.176 0.000 0.818 99 S HN 2.258 nan 8.310 nan 0.000 0.600 100 G N 0.363 109.199 108.800 0.060 0.000 2.756 100 G HA2 0.243 4.203 3.960 -0.000 0.000 0.272 100 G HA3 0.243 4.203 3.960 -0.000 0.000 0.272 100 G C 0.822 175.735 174.900 0.021 0.000 1.128 100 G CA 0.291 45.413 45.100 0.037 0.000 1.145 100 G HN 1.503 nan 8.290 nan 0.000 0.545 101 G N -0.476 108.328 108.800 0.006 0.000 2.162 101 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.260 101 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.260 101 G C 0.322 175.212 174.900 -0.015 0.000 0.976 101 G CA 1.568 46.663 45.100 -0.008 0.000 0.655 101 G HN 2.236 nan 8.290 nan 0.000 0.533 102 K N -1.816 118.579 120.400 -0.008 0.000 2.587 102 K HA 0.832 5.152 4.320 -0.000 0.000 0.276 102 K C -0.769 175.835 176.600 0.007 0.000 0.956 102 K CA -0.520 55.757 56.287 -0.017 0.000 0.857 102 K CB 1.442 33.946 32.500 0.006 0.000 1.431 102 K HN 1.445 nan 8.250 nan 0.000 0.420 103 A N 2.183 124.978 122.820 -0.042 0.000 2.594 103 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 103 A C -1.328 176.227 177.584 -0.049 0.000 1.105 103 A CA -1.092 50.967 52.037 0.037 0.000 0.694 103 A CB 1.787 20.865 19.000 0.129 0.000 1.291 103 A HN 0.918 nan 8.150 nan 0.000 0.410 104 M N 0.451 120.063 119.600 0.020 0.000 2.324 104 M HA 0.736 5.216 4.480 -0.000 0.000 0.288 104 M C -1.982 174.292 176.300 -0.043 0.000 1.097 104 M CA -0.638 54.579 55.300 -0.139 0.000 0.928 104 M CB 1.819 34.270 32.600 -0.248 0.000 1.648 104 M HN 0.285 nan 8.290 nan 0.000 0.460 105 V N 2.384 122.278 119.914 -0.034 0.000 2.435 105 V HA 0.670 4.790 4.120 -0.000 0.000 0.290 105 V C -0.161 175.942 176.094 0.015 0.000 1.030 105 V CA -0.240 62.128 62.300 0.114 0.000 0.881 105 V CB 1.877 33.880 31.823 0.302 0.000 0.983 105 V HN 1.002 nan 8.190 nan 0.000 0.445 106 T N 3.899 118.450 114.554 -0.004 0.000 2.841 106 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 106 T C -0.625 174.017 174.700 -0.097 0.000 1.000 106 T CA -0.432 61.573 62.100 -0.158 0.000 0.977 106 T CB 1.841 70.552 68.868 -0.262 0.000 0.979 106 T HN 0.341 nan 8.240 nan 0.000 0.446 107 V N 3.936 123.732 119.914 -0.196 0.000 2.407 107 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 107 V C -0.976 175.004 176.094 -0.191 0.000 1.018 107 V CA -0.834 61.424 62.300 -0.069 0.000 0.842 107 V CB 0.787 32.601 31.823 -0.016 0.000 0.996 107 V HN 0.799 nan 8.190 nan 0.000 0.426 108 F N 2.594 122.533 119.950 -0.018 0.000 2.408 108 F HA 0.407 4.933 4.527 -0.000 0.000 0.344 108 F C 0.562 176.234 175.800 -0.212 0.000 1.112 108 F CA -0.457 57.436 58.000 -0.179 0.000 1.096 108 F CB 1.270 40.047 39.000 -0.371 0.000 1.129 108 F HN 0.403 nan 8.300 nan 0.000 0.486 109 D N 2.933 123.359 120.400 0.044 0.000 2.479 109 D HA 0.065 4.705 4.640 -0.000 0.000 0.218 109 D C 0.214 176.478 176.300 -0.060 0.000 1.131 109 D CA -0.191 53.837 54.000 0.046 0.000 0.916 109 D CB -0.022 40.867 40.800 0.147 0.000 1.022 109 D HN 0.433 nan 8.370 nan 0.000 0.515 110 H N 3.044 122.154 119.070 0.068 0.000 2.930 110 H HA 0.214 4.770 4.556 -0.000 0.000 0.307 110 H C 1.811 177.117 175.328 -0.038 0.000 1.247 110 H CA 0.433 56.496 56.048 0.024 0.000 1.181 110 H CB -0.132 29.643 29.762 0.022 0.000 1.390 110 H HN 0.707 nan 8.280 nan 0.000 0.549 111 G N 2.116 110.922 108.800 0.010 0.000 4.843 111 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.229 111 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.229 111 G C 1.215 176.067 174.900 -0.079 0.000 1.384 111 G CA 0.866 45.949 45.100 -0.029 0.000 1.133 111 G HN 0.578 nan 8.290 nan 0.000 0.741 112 D N 1.153 121.530 120.400 -0.039 0.000 2.349 112 D HA 0.242 4.881 4.640 -0.000 0.000 0.214 112 D C 0.856 177.122 176.300 -0.057 0.000 1.063 112 D CA 0.684 54.655 54.000 -0.049 0.000 0.847 112 D CB 0.433 41.220 40.800 -0.023 0.000 0.933 112 D HN 0.569 nan 8.370 nan 0.000 0.513 113 K N -0.782 119.585 120.400 -0.054 0.000 2.533 113 K HA 0.375 4.695 4.320 -0.000 0.000 0.272 113 K C -1.809 174.785 176.600 -0.010 0.000 0.985 113 K CA -0.774 55.522 56.287 0.014 0.000 0.876 113 K CB 2.064 34.631 32.500 0.111 0.000 1.452 113 K HN -0.184 nan 8.250 nan 0.000 0.439 114 Y N 1.408 121.857 120.300 0.248 0.000 2.326 114 Y HA 0.227 4.777 4.550 -0.000 0.000 0.331 114 Y C -0.281 175.745 175.900 0.211 0.000 0.962 114 Y CA -0.603 57.617 58.100 0.201 0.000 1.167 114 Y CB 2.015 40.620 38.460 0.242 0.000 1.148 114 Y HN 0.393 nan 8.280 nan 0.000 0.463 115 Q N 3.266 123.271 119.800 0.342 0.000 2.303 115 Q HA 0.599 4.939 4.340 -0.000 0.000 0.257 115 Q C -1.566 174.627 176.000 0.323 0.000 0.941 115 Q CA -0.539 55.465 55.803 0.335 0.000 0.931 115 Q CB 1.012 30.000 28.738 0.418 0.000 1.215 115 Q HN 0.546 nan 8.270 nan 0.000 0.437 116 V N 5.037 125.086 119.914 0.224 0.000 2.398 116 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 116 V C -0.450 175.759 176.094 0.192 0.000 1.026 116 V CA -0.609 61.821 62.300 0.216 0.000 0.868 116 V CB 1.672 33.647 31.823 0.254 0.000 0.982 116 V HN 0.594 nan 8.190 nan 0.000 0.443 117 V N 5.978 126.014 119.914 0.205 0.000 2.487 117 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 117 V C -0.331 175.834 176.094 0.118 0.000 1.028 117 V CA -0.602 61.799 62.300 0.168 0.000 0.860 117 V CB 1.991 33.959 31.823 0.243 0.000 0.991 117 V HN 0.581 nan 8.190 nan 0.000 0.427 118 I N 4.772 125.384 120.570 0.070 0.000 2.307 118 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 118 I C 0.791 176.928 176.117 0.034 0.000 1.054 118 I CA 0.242 61.557 61.300 0.025 0.000 1.218 118 I CB -0.404 37.506 38.000 -0.151 0.000 1.398 118 I HN 0.935 nan 8.210 nan 0.000 0.475 119 N N 4.510 123.252 118.700 0.069 0.000 2.213 119 N HA -0.278 4.462 4.740 -0.000 0.000 0.179 119 N C 0.603 176.157 175.510 0.074 0.000 0.626 119 N CA 1.782 54.880 53.050 0.079 0.000 1.436 119 N CB -0.500 38.046 38.487 0.097 0.000 1.439 119 N HN 0.700 nan 8.380 nan 0.000 0.407 120 E N 0.905 121.145 120.200 0.068 0.000 2.490 120 E HA 0.138 4.488 4.350 -0.000 0.000 0.209 120 E C -0.218 176.416 176.600 0.056 0.000 0.971 120 E CA -0.026 56.414 56.400 0.067 0.000 0.988 120 E CB 0.657 30.392 29.700 0.058 0.000 1.029 120 E HN 0.202 nan 8.360 nan 0.000 0.496 121 K N 2.124 122.550 120.400 0.043 0.000 2.276 121 K HA 0.164 4.484 4.320 -0.000 0.000 0.285 121 K C -0.639 175.983 176.600 0.036 0.000 1.062 121 K CA -0.018 56.285 56.287 0.028 0.000 0.918 121 K CB 1.031 33.536 32.500 0.007 0.000 1.055 121 K HN -0.206 nan 8.250 nan 0.000 0.477 122 T N 3.092 117.668 114.554 0.036 0.000 2.851 122 T HA 0.055 4.405 4.350 -0.000 0.000 0.298 122 T C 1.237 175.944 174.700 0.012 0.000 0.977 122 T CA -0.486 61.640 62.100 0.044 0.000 1.126 122 T CB 1.005 69.892 68.868 0.031 0.000 0.916 122 T HN 0.554 nan 8.240 nan 0.000 0.529 123 V N 2.408 122.325 119.914 0.005 0.000 3.263 123 V HA 0.582 4.702 4.120 -0.000 0.000 0.248 123 V C 0.514 176.531 176.094 -0.129 0.000 1.145 123 V CA 0.274 62.550 62.300 -0.040 0.000 1.107 123 V CB -0.192 31.631 31.823 0.000 0.000 0.797 123 V HN 0.767 nan 8.190 nan 0.000 0.467 124 I N -0.576 119.901 120.570 -0.155 0.000 2.842 124 I HA 0.363 4.533 4.170 -0.000 0.000 0.296 124 I C -1.169 174.902 176.117 -0.077 0.000 1.538 124 I CA -0.365 60.807 61.300 -0.213 0.000 0.994 124 I CB 2.248 39.910 38.000 -0.565 0.000 1.372 124 I HN -0.122 nan 8.210 nan 0.000 0.478 125 Q N 4.870 124.655 119.800 -0.025 0.000 2.268 125 Q HA 0.148 4.488 4.340 -0.000 0.000 0.289 125 Q C -0.941 175.128 176.000 0.115 0.000 0.893 125 Q CA -0.477 55.366 55.803 0.067 0.000 1.057 125 Q CB -0.001 28.756 28.738 0.032 0.000 1.173 125 Q HN 0.554 nan 8.270 nan 0.000 0.449 126 Y N 1.358 121.640 120.300 -0.031 0.000 3.161 126 Y HA -0.280 4.270 4.550 -0.000 0.000 0.370 126 Y C -0.006 175.953 175.900 0.098 0.000 1.199 126 Y CA 1.101 59.221 58.100 0.033 0.000 1.581 126 Y CB 0.428 38.954 38.460 0.110 0.000 1.076 126 Y HN -0.039 nan 8.280 nan 0.000 0.602 127 T N 7.938 122.246 114.554 -0.409 0.000 2.767 127 T HA 0.242 4.591 4.350 -0.000 0.000 0.288 127 T C -0.373 174.119 174.700 -0.347 0.000 0.963 127 T CA -0.994 60.947 62.100 -0.265 0.000 1.019 127 T CB 0.501 69.240 68.868 -0.216 0.000 0.923 127 T HN 0.417 nan 8.240 nan 0.000 0.468 128 K N 3.487 123.857 120.400 -0.051 0.000 2.430 128 K HA -0.006 4.314 4.320 -0.000 0.000 0.280 128 K C 1.342 177.974 176.600 0.053 0.000 1.063 128 K CA 0.127 56.474 56.287 0.098 0.000 1.071 128 K CB 0.503 33.021 32.500 0.030 0.000 0.899 128 K HN 0.659 nan 8.250 nan 0.000 0.473 129 Q N 1.889 121.768 119.800 0.133 0.000 2.269 129 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 129 Q C 0.464 176.543 176.000 0.131 0.000 0.946 129 Q CA 0.809 56.676 55.803 0.107 0.000 0.877 129 Q CB 0.279 29.113 28.738 0.160 0.000 0.963 129 Q HN 0.554 nan 8.270 nan 0.000 0.472 130 I N 0.085 120.768 120.570 0.188 0.000 2.647 130 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 130 I C -0.481 175.729 176.117 0.154 0.000 1.078 130 I CA -0.623 60.772 61.300 0.158 0.000 1.048 130 I CB 2.429 40.539 38.000 0.183 0.000 1.239 130 I HN -0.154 nan 8.210 nan 0.000 0.421 131 S N 2.027 117.789 115.700 0.102 0.000 2.704 131 S HA 0.980 5.450 4.470 -0.000 0.000 0.305 131 S C -0.020 174.630 174.600 0.084 0.000 1.107 131 S CA -0.335 57.911 58.200 0.078 0.000 0.993 131 S CB 2.133 65.356 63.200 0.038 0.000 1.110 131 S HN 1.078 nan 8.310 nan 0.000 0.534 132 G N 0.573 109.417 108.800 0.073 0.000 2.359 132 G HA2 0.278 4.238 3.960 -0.000 0.000 0.303 132 G HA3 0.278 4.238 3.960 -0.000 0.000 0.303 132 G C -0.830 174.123 174.900 0.088 0.000 1.293 132 G CA -0.377 44.767 45.100 0.073 0.000 0.964 132 G HN 0.935 nan 8.290 nan 0.000 0.531 133 T N -1.518 113.080 114.554 0.075 0.000 2.875 133 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 133 T C 0.255 175.002 174.700 0.079 0.000 0.995 133 T CA -0.117 62.030 62.100 0.078 0.000 1.060 133 T CB 1.656 70.556 68.868 0.054 0.000 0.967 133 T HN 0.715 nan 8.240 nan 0.000 0.476 134 T N 2.743 117.351 114.554 0.090 0.000 2.814 134 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 134 T C 1.309 176.018 174.700 0.014 0.000 0.956 134 T CA -0.355 61.778 62.100 0.055 0.000 1.123 134 T CB 0.709 69.610 68.868 0.056 0.000 0.902 134 T HN 0.868 nan 8.240 nan 0.000 0.528 135 S N 1.146 116.841 115.700 -0.009 0.000 2.578 135 S HA 0.332 4.802 4.470 -0.000 0.000 0.228 135 S C 0.588 175.152 174.600 -0.060 0.000 1.022 135 S CA -0.312 57.873 58.200 -0.024 0.000 0.967 135 S CB 0.259 63.453 63.200 -0.011 0.000 0.914 135 S HN 0.738 nan 8.310 nan 0.000 0.515 136 S N 0.578 116.234 115.700 -0.074 0.000 2.567 136 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 136 S C -1.561 172.985 174.600 -0.089 0.000 1.152 136 S CA -1.070 57.069 58.200 -0.101 0.000 0.835 136 S CB 1.015 64.165 63.200 -0.084 0.000 1.115 136 S HN 0.319 nan 8.310 nan 0.000 0.459 137 L N 1.669 122.845 121.223 -0.079 0.000 2.409 137 L HA 0.865 5.205 4.340 -0.000 0.000 0.262 137 L C -0.421 176.461 176.870 0.019 0.000 0.992 137 L CA -0.860 53.978 54.840 -0.002 0.000 0.817 137 L CB 2.488 44.602 42.059 0.093 0.000 1.350 137 L HN 0.970 nan 8.230 nan 0.000 0.411 138 S N 0.274 115.997 115.700 0.038 0.000 2.542 138 S HA 0.652 5.122 4.470 -0.000 0.000 0.293 138 S C -1.416 173.263 174.600 0.131 0.000 1.089 138 S CA -0.676 57.565 58.200 0.069 0.000 0.961 138 S CB 2.085 65.309 63.200 0.040 0.000 1.062 138 S HN 0.540 nan 8.310 nan 0.000 0.483 139 Y N 2.442 122.739 120.300 -0.005 0.000 2.447 139 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 139 Y C -1.043 174.862 175.900 0.009 0.000 0.976 139 Y CA -1.594 56.492 58.100 -0.023 0.000 1.280 139 Y CB 0.294 38.751 38.460 -0.005 0.000 1.104 139 Y HN 0.893 nan 8.280 nan 0.000 0.486 140 N N 3.101 121.789 118.700 -0.020 0.000 2.466 140 N HA 0.715 5.455 4.740 -0.000 0.000 0.294 140 N C -1.017 174.371 175.510 -0.203 0.000 1.129 140 N CA -0.628 52.348 53.050 -0.124 0.000 0.931 140 N CB 1.523 40.029 38.487 0.033 0.000 1.193 140 N HN 0.434 nan 8.380 nan 0.000 0.500 141 S N -0.321 115.247 115.700 -0.220 0.000 2.618 141 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 141 S C -0.895 173.648 174.600 -0.096 0.000 1.138 141 S CA -0.728 57.368 58.200 -0.173 0.000 0.844 141 S CB 2.056 65.098 63.200 -0.264 0.000 1.127 141 S HN 0.360 nan 8.310 nan 0.000 0.474 142 T N 2.260 116.774 114.554 -0.067 0.000 2.744 142 T HA 0.246 4.596 4.350 -0.000 0.000 0.291 142 T C -0.051 174.620 174.700 -0.048 0.000 0.957 142 T CA -0.365 61.708 62.100 -0.045 0.000 1.002 142 T CB 0.634 69.483 68.868 -0.030 0.000 0.919 142 T HN 0.642 nan 8.240 nan 0.000 0.468 143 E N 2.512 122.686 120.200 -0.043 0.000 3.379 143 E HA -0.168 4.181 4.350 -0.000 0.000 0.257 143 E C 1.306 177.887 176.600 -0.032 0.000 0.882 143 E CA 0.996 57.374 56.400 -0.038 0.000 0.962 143 E CB -0.378 29.306 29.700 -0.027 0.000 0.900 143 E HN 1.057 nan 8.360 nan 0.000 0.560 144 G N 3.657 112.438 108.800 -0.033 0.000 2.200 144 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 144 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 144 G C 0.621 175.506 174.900 -0.025 0.000 0.993 144 G CA 1.117 46.202 45.100 -0.024 0.000 0.701 144 G HN 0.858 nan 8.290 nan 0.000 0.524 145 T N -2.964 111.570 114.554 -0.033 0.000 3.380 145 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 145 T C 0.396 175.066 174.700 -0.051 0.000 1.012 145 T CA 0.720 62.798 62.100 -0.036 0.000 0.944 145 T CB 0.870 69.719 68.868 -0.032 0.000 1.172 145 T HN 0.670 nan 8.240 nan 0.000 0.502 146 S N 1.291 116.963 115.700 -0.046 0.000 2.584 146 S HA 0.439 4.909 4.470 -0.000 0.000 0.273 146 S C 1.411 175.952 174.600 -0.098 0.000 1.311 146 S CA -0.854 57.311 58.200 -0.059 0.000 1.034 146 S CB 0.118 63.330 63.200 0.019 0.000 0.939 146 S HN 0.585 nan 8.310 nan 0.000 0.513 147 I N 0.682 121.101 120.570 -0.251 0.000 3.578 147 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 147 I C -0.673 175.332 176.117 -0.187 0.000 1.280 147 I CA 0.037 61.135 61.300 -0.337 0.000 1.347 147 I CB -0.039 37.603 38.000 -0.598 0.000 1.051 147 I HN 0.237 nan 8.210 nan 0.000 0.460 148 F N 1.576 121.438 119.950 -0.146 0.000 2.594 148 F HA 0.518 5.045 4.527 -0.000 0.000 0.335 148 F C 0.977 176.768 175.800 -0.015 0.000 1.058 148 F CA -2.189 55.728 58.000 -0.139 0.000 0.981 148 F CB 1.291 40.153 39.000 -0.230 0.000 1.289 148 F HN -0.067 nan 8.300 nan 0.000 0.490 149 S N -1.067 114.736 115.700 0.173 0.000 2.580 149 S HA 0.068 4.538 4.470 -0.000 0.000 0.266 149 S C 1.216 175.945 174.600 0.216 0.000 1.354 149 S CA 0.103 58.375 58.200 0.120 0.000 1.008 149 S CB 0.337 63.564 63.200 0.044 0.000 0.898 149 S HN 0.769 nan 8.310 nan 0.000 0.555 150 T N -1.765 112.886 114.554 0.161 0.000 2.881 150 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 150 T C 0.540 175.395 174.700 0.258 0.000 1.068 150 T CA 0.660 62.869 62.100 0.181 0.000 1.131 150 T CB -0.487 68.433 68.868 0.086 0.000 0.871 150 T HN 0.433 nan 8.240 nan 0.000 0.479 151 V N 1.412 121.439 119.914 0.188 0.000 2.495 151 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 151 V C -0.468 175.681 176.094 0.092 0.000 1.031 151 V CA -1.006 61.394 62.300 0.167 0.000 0.871 151 V CB 2.037 33.917 31.823 0.095 0.000 0.988 151 V HN 0.177 nan 8.190 nan 0.000 0.432 152 V N 4.255 124.202 119.914 0.055 0.000 2.495 152 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 152 V C -0.039 176.091 176.094 0.060 0.000 1.031 152 V CA -0.668 61.590 62.300 -0.069 0.000 0.871 152 V CB 1.989 33.600 31.823 -0.352 0.000 0.988 152 V HN 0.906 nan 8.190 nan 0.000 0.432 153 E N 3.092 123.349 120.200 0.094 0.000 2.249 153 E HA 0.674 5.024 4.350 -0.000 0.000 0.280 153 E C -0.411 176.316 176.600 0.212 0.000 1.016 153 E CA -0.419 56.069 56.400 0.145 0.000 0.830 153 E CB 1.978 31.739 29.700 0.101 0.000 1.081 153 E HN 0.749 nan 8.360 nan 0.000 0.395 154 A N 2.809 125.729 122.820 0.168 0.000 2.330 154 A HA 0.517 4.837 4.320 -0.000 0.000 0.313 154 A C -0.793 176.833 177.584 0.070 0.000 1.124 154 A CA -0.631 51.431 52.037 0.042 0.000 0.774 154 A CB 1.170 20.166 19.000 -0.008 0.000 1.198 154 A HN 0.369 nan 8.150 nan 0.000 0.465 155 V N 2.559 122.447 119.914 -0.043 0.000 2.448 155 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 155 V C 0.329 176.246 176.094 -0.295 0.000 1.025 155 V CA -0.154 62.058 62.300 -0.146 0.000 0.859 155 V CB 1.872 33.632 31.823 -0.104 0.000 0.988 155 V HN 1.074 nan 8.190 nan 0.000 0.431 156 T N 1.586 115.974 114.554 -0.277 0.000 2.855 156 T HA 0.722 5.072 4.350 -0.000 0.000 0.281 156 T C -1.141 173.345 174.700 -0.357 0.000 1.007 156 T CA -0.563 61.407 62.100 -0.216 0.000 1.009 156 T CB 1.260 70.120 68.868 -0.014 0.000 0.983 156 T HN 0.358 nan 8.240 nan 0.000 0.455 157 Y N 1.861 122.146 120.300 -0.024 0.000 2.376 157 Y HA 0.526 5.076 4.550 -0.000 0.000 0.326 157 Y C 0.924 176.828 175.900 0.006 0.000 0.970 157 Y CA -0.771 57.326 58.100 -0.006 0.000 1.248 157 Y CB 1.607 40.060 38.460 -0.012 0.000 1.117 157 Y HN 1.024 nan 8.280 nan 0.000 0.476 158 T N -1.675 112.956 114.554 0.128 0.000 2.930 158 T HA 0.681 5.031 4.350 -0.000 0.000 0.290 158 T C 0.773 175.524 174.700 0.085 0.000 1.052 158 T CA -0.498 61.660 62.100 0.095 0.000 1.017 158 T CB 1.776 70.684 68.868 0.066 0.000 1.137 158 T HN 1.055 nan 8.240 nan 0.000 0.511 159 G N 0.182 109.025 108.800 0.071 0.000 2.132 159 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.234 159 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.234 159 G C 0.486 175.423 174.900 0.062 0.000 0.989 159 G CA 0.341 45.476 45.100 0.059 0.000 0.676 159 G HN 0.777 nan 8.290 nan 0.000 0.522 160 L N 0.359 121.627 121.223 0.074 0.000 1.925 160 L HA 0.335 4.675 4.340 -0.000 0.000 0.214 160 L C 2.560 179.464 176.870 0.057 0.000 1.091 160 L CA 1.493 56.375 54.840 0.070 0.000 0.768 160 L CB -1.077 41.033 42.059 0.085 0.000 0.887 160 L HN 0.492 nan 8.230 nan 0.000 0.433 161 A N 0.000 122.856 122.820 0.060 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.067 52.037 0.049 0.000 0.836 161 A CB 0.000 19.032 19.000 0.054 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486