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 2e83_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN VWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 L N 5.900 127.051 121.223 -0.120 0.000 2.559 2 L HA 0.285 4.621 4.340 -0.006 0.000 0.274 2 L C -1.865 175.016 176.870 0.019 0.000 1.205 2 L CA -1.170 53.498 54.840 -0.287 0.000 0.907 2 L CB -0.093 41.611 42.059 -0.592 0.000 1.153 2 L HN 0.102 nan 8.230 nan 0.000 0.490 3 P HA 0.114 nan 4.420 nan 0.000 0.278 3 P C 0.716 178.225 177.300 0.349 0.000 1.258 3 P CA -0.492 62.713 63.100 0.175 0.000 0.811 3 P CB 1.077 32.885 31.700 0.180 0.000 1.063 4 G N 0.848 109.842 108.800 0.323 0.000 2.469 4 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.220 4 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.220 4 G C 1.257 176.355 174.900 0.331 0.000 1.136 4 G CA 1.309 46.616 45.100 0.344 0.000 0.759 4 G HN 0.533 nan 8.290 nan 0.000 0.562 5 T N 0.563 115.293 114.554 0.293 0.000 2.833 5 T HA -0.121 4.225 4.350 -0.006 0.000 0.269 5 T C 1.887 176.757 174.700 0.284 0.000 1.054 5 T CA 1.089 63.377 62.100 0.314 0.000 1.135 5 T CB -0.253 68.868 68.868 0.421 0.000 0.869 5 T HN 0.346 nan 8.240 nan 0.000 0.466 6 F N 1.217 121.074 119.950 -0.155 0.000 2.134 6 F HA -0.029 4.493 4.527 -0.008 0.000 0.299 6 F C 1.583 177.159 175.800 -0.373 0.000 1.097 6 F CA 1.116 58.730 58.000 -0.643 0.000 1.264 6 F CB -0.459 37.829 39.000 -1.187 0.000 1.001 6 F HN 0.089 nan 8.300 nan 0.000 0.479 7 F N 0.888 120.820 119.950 -0.030 0.000 2.293 7 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 7 F C 2.382 178.118 175.800 -0.106 0.000 1.086 7 F CA 1.079 59.020 58.000 -0.099 0.000 1.375 7 F CB -0.640 38.385 39.000 0.043 0.000 1.045 7 F HN -0.030 nan 8.300 nan 0.000 0.516 8 E N 0.225 120.496 120.200 0.118 0.000 2.072 8 E HA -0.135 4.211 4.350 -0.006 0.000 0.191 8 E C 2.617 179.220 176.600 0.005 0.000 0.985 8 E CA 1.021 57.465 56.400 0.073 0.000 0.801 8 E CB -0.777 28.984 29.700 0.102 0.000 0.750 8 E HN 0.220 nan 8.360 nan 0.000 0.452 9 V N 1.718 121.607 119.914 -0.042 0.000 2.392 9 V HA -0.233 3.883 4.120 -0.006 0.000 0.249 9 V C 2.452 178.460 176.094 -0.144 0.000 1.059 9 V CA 1.300 63.556 62.300 -0.073 0.000 1.051 9 V CB -0.493 31.293 31.823 -0.062 0.000 0.658 9 V HN 0.237 nan 8.190 nan 0.000 0.455 10 L N -0.564 120.500 121.223 -0.265 0.000 2.362 10 L HA -0.124 4.212 4.340 -0.006 0.000 0.219 10 L C 2.242 179.074 176.870 -0.063 0.000 1.134 10 L CA 1.223 55.935 54.840 -0.212 0.000 0.807 10 L CB -0.532 41.351 42.059 -0.294 0.000 0.927 10 L HN 0.335 nan 8.230 nan 0.000 0.447 11 K N -0.331 120.052 120.400 -0.030 0.000 2.486 11 K HA 0.051 4.368 4.320 -0.006 0.000 0.194 11 K C 0.205 176.805 176.600 0.000 0.000 1.033 11 K CA 0.169 56.458 56.287 0.004 0.000 1.004 11 K CB 0.080 32.591 32.500 0.019 0.000 0.798 11 K HN 0.337 nan 8.250 nan 0.000 0.495 12 N N 1.196 119.891 118.700 -0.008 0.000 2.362 12 N HA 0.130 4.867 4.740 -0.006 0.000 0.299 12 N C -0.840 174.671 175.510 0.003 0.000 1.170 12 N CA -0.453 52.595 53.050 -0.002 0.000 0.825 12 N CB 1.549 40.038 38.487 0.003 0.000 1.299 12 N HN 0.015 nan 8.380 nan 0.000 0.502 13 E N 0.149 120.349 120.200 0.001 0.000 2.413 13 E HA 0.397 4.743 4.350 -0.006 0.000 0.263 13 E C 0.155 176.792 176.600 0.062 0.000 1.015 13 E CA 0.040 56.446 56.400 0.010 0.000 0.916 13 E CB 0.656 30.342 29.700 -0.023 0.000 0.947 13 E HN 0.660 nan 8.360 nan 0.000 0.440 14 G N 0.521 109.406 108.800 0.141 0.000 2.466 14 G HA2 0.314 4.270 3.960 -0.006 0.000 0.291 14 G HA3 0.314 4.270 3.960 -0.006 0.000 0.291 14 G C -1.514 173.517 174.900 0.218 0.000 1.460 14 G CA -0.815 44.378 45.100 0.155 0.000 0.791 14 G HN 0.339 nan 8.290 nan 0.000 0.505 15 V N 0.649 120.609 119.914 0.077 0.000 2.370 15 V HA 0.500 4.617 4.120 -0.006 0.000 0.279 15 V C 0.326 176.371 176.094 -0.082 0.000 1.029 15 V CA -0.625 61.619 62.300 -0.093 0.000 0.870 15 V CB 1.189 32.909 31.823 -0.172 0.000 0.984 15 V HN 0.609 nan 8.190 nan 0.000 0.451 16 V N 4.284 124.132 119.914 -0.110 0.000 2.509 16 V HA 0.746 4.862 4.120 -0.006 0.000 0.284 16 V C 0.523 176.559 176.094 -0.096 0.000 1.047 16 V CA -0.288 61.973 62.300 -0.066 0.000 0.952 16 V CB 1.549 33.351 31.823 -0.035 0.000 0.988 16 V HN 0.984 nan 8.190 nan 0.000 0.469 17 A N 5.986 128.771 122.820 -0.059 0.000 2.342 17 A HA 0.886 5.203 4.320 -0.006 0.000 0.323 17 A C -0.813 176.745 177.584 -0.044 0.000 1.125 17 A CA -0.540 51.455 52.037 -0.071 0.000 0.785 17 A CB 0.816 19.776 19.000 -0.065 0.000 1.221 17 A HN 0.755 nan 8.150 nan 0.000 0.463 18 I N 2.123 122.660 120.570 -0.056 0.000 2.439 18 I HA 0.514 4.681 4.170 -0.006 0.000 0.285 18 I C 0.343 176.439 176.117 -0.035 0.000 1.021 18 I CA -0.359 60.923 61.300 -0.030 0.000 1.091 18 I CB 1.896 39.886 38.000 -0.017 0.000 1.242 18 I HN 0.706 nan 8.210 nan 0.000 0.439 19 A N 4.633 127.444 122.820 -0.015 0.000 2.305 19 A HA 0.868 5.184 4.320 -0.006 0.000 0.322 19 A C 0.033 177.634 177.584 0.029 0.000 1.187 19 A CA -0.362 51.671 52.037 -0.007 0.000 0.825 19 A CB 0.922 19.919 19.000 -0.006 0.000 1.164 19 A HN 0.710 nan 8.150 nan 0.000 0.498 20 T N -0.414 114.174 114.554 0.058 0.000 2.907 20 T HA 0.603 4.950 4.350 -0.006 0.000 0.290 20 T C -0.491 174.257 174.700 0.080 0.000 1.066 20 T CA -0.758 61.391 62.100 0.082 0.000 1.012 20 T CB 1.401 70.342 68.868 0.121 0.000 1.184 20 T HN 0.549 nan 8.240 nan 0.000 0.522 21 Q N 0.511 120.350 119.800 0.066 0.000 2.322 21 Q HA 0.597 4.933 4.340 -0.006 0.000 0.256 21 Q C 0.166 176.197 176.000 0.051 0.000 0.960 21 Q CA -0.066 55.768 55.803 0.052 0.000 0.934 21 Q CB 0.434 29.195 28.738 0.037 0.000 1.200 21 Q HN 1.025 nan 8.270 nan 0.000 0.435 22 G N 2.581 111.410 108.800 0.050 0.000 2.557 22 G HA2 0.181 4.138 3.960 -0.006 0.000 0.302 22 G HA3 0.181 4.138 3.960 -0.006 0.000 0.302 22 G C 0.003 174.910 174.900 0.011 0.000 1.311 22 G CA -0.436 44.679 45.100 0.024 0.000 1.030 22 G HN 0.782 nan 8.290 nan 0.000 0.509 23 E N -0.948 119.249 120.200 -0.005 0.000 2.152 23 E HA -0.076 4.271 4.350 -0.006 0.000 0.192 23 E C 0.045 176.644 176.600 -0.001 0.000 0.983 23 E CA 0.866 57.263 56.400 -0.005 0.000 0.818 23 E CB 0.355 30.047 29.700 -0.013 0.000 0.758 23 E HN 0.391 nan 8.360 nan 0.000 0.467 24 D N -0.427 119.972 120.400 -0.001 0.000 2.963 24 D HA 0.272 4.908 4.640 -0.006 0.000 0.361 24 D C -0.328 175.979 176.300 0.011 0.000 1.317 24 D CA 0.190 54.192 54.000 0.003 0.000 0.832 24 D CB 0.220 41.019 40.800 -0.002 0.000 1.135 24 D HN 0.192 nan 8.370 nan 0.000 0.476 25 G N 1.170 109.981 108.800 0.018 0.000 2.408 25 G HA2 -0.030 3.926 3.960 -0.006 0.000 0.682 25 G HA3 -0.030 3.926 3.960 -0.006 0.000 0.682 25 G C -2.932 171.994 174.900 0.043 0.000 1.303 25 G CA -0.880 44.236 45.100 0.026 0.000 0.966 25 G HN 0.075 nan 8.290 nan 0.000 0.560 26 P HA 0.410 nan 4.420 nan 0.000 0.274 26 P C -0.773 176.606 177.300 0.131 0.000 1.246 26 P CA 0.172 63.313 63.100 0.069 0.000 0.795 26 P CB 1.170 32.894 31.700 0.041 0.000 1.006 27 H N 0.189 119.265 119.070 0.009 0.000 2.731 27 H HA 0.731 5.284 4.556 -0.006 0.000 0.368 27 H C -1.487 173.845 175.328 0.007 0.000 1.168 27 H CA -0.856 55.197 56.048 0.008 0.000 1.181 27 H CB 1.162 30.932 29.762 0.014 0.000 1.743 27 H HN 0.217 nan 8.280 nan 0.000 0.547 28 L N 4.642 125.495 121.223 -0.617 0.000 2.516 28 L HA 0.554 4.890 4.340 -0.006 0.000 0.267 28 L C -1.429 175.161 176.870 -0.468 0.000 0.957 28 L CA -0.585 54.030 54.840 -0.375 0.000 0.860 28 L CB 1.241 43.179 42.059 -0.201 0.000 1.265 28 L HN 0.567 nan 8.230 nan 0.000 0.403 29 V N 1.640 121.386 119.914 -0.281 0.000 3.158 29 V HA 0.771 4.887 4.120 -0.006 0.000 0.311 29 V C -0.767 175.236 176.094 -0.152 0.000 1.181 29 V CA -0.810 61.371 62.300 -0.199 0.000 1.054 29 V CB 2.368 34.126 31.823 -0.108 0.000 1.085 29 V HN 0.835 nan 8.190 nan 0.000 0.446 30 N N -0.694 117.907 118.700 -0.165 0.000 2.312 30 N HA 0.877 5.614 4.740 -0.006 0.000 0.296 30 N C -0.904 174.469 175.510 -0.227 0.000 1.193 30 N CA -0.518 52.401 53.050 -0.219 0.000 0.773 30 N CB 2.567 40.861 38.487 -0.322 0.000 1.435 30 N HN 1.036 nan 8.380 nan 0.000 0.484 31 V N -2.924 116.840 119.914 -0.249 0.000 3.165 31 V HA 0.677 4.793 4.120 -0.006 0.000 0.309 31 V C -1.488 174.371 176.094 -0.391 0.000 1.267 31 V CA -1.119 61.018 62.300 -0.271 0.000 1.067 31 V CB 1.061 32.879 31.823 -0.009 0.000 1.082 31 V HN 0.662 nan 8.190 nan 0.000 0.451 32 W N 0.523 121.589 121.300 -0.391 0.000 2.381 32 W HA 0.523 5.179 4.660 -0.007 0.000 0.329 32 W C 1.390 177.799 176.519 -0.185 0.000 1.157 32 W CA -0.068 57.042 57.345 -0.391 0.000 1.240 32 W CB 0.695 29.719 29.460 -0.726 0.000 1.199 32 W HN 0.678 nan 8.180 nan 0.000 0.579 33 N N 0.604 119.406 118.700 0.170 0.000 2.060 33 N HA -0.250 4.487 4.740 -0.006 0.000 0.195 33 N C 1.925 177.508 175.510 0.122 0.000 1.028 33 N CA 2.222 55.322 53.050 0.084 0.000 0.861 33 N CB -0.705 37.809 38.487 0.046 0.000 1.029 33 N HN 0.432 nan 8.380 nan 0.000 0.428 34 S N -1.015 114.788 115.700 0.171 0.000 2.515 34 S HA -0.031 4.435 4.470 -0.006 0.000 0.231 34 S C 1.775 176.645 174.600 0.451 0.000 0.987 34 S CA 0.287 58.624 58.200 0.228 0.000 0.936 34 S CB -0.641 62.668 63.200 0.181 0.000 0.766 34 S HN 0.466 nan 8.310 nan 0.000 0.528 35 Y N 0.477 120.932 120.300 0.257 0.000 2.457 35 Y HA 0.242 4.788 4.550 -0.006 0.000 0.292 35 Y C 0.414 176.434 175.900 0.200 0.000 1.125 35 Y CA -0.740 57.543 58.100 0.305 0.000 1.254 35 Y CB 0.083 38.645 38.460 0.170 0.000 1.012 35 Y HN 0.229 nan 8.280 nan 0.000 0.555 36 L N 1.612 123.005 121.223 0.283 0.000 2.455 36 L HA 0.006 4.342 4.340 -0.006 0.000 0.272 36 L C -0.040 176.927 176.870 0.161 0.000 1.174 36 L CA 0.639 55.582 54.840 0.172 0.000 0.869 36 L CB 0.297 42.418 42.059 0.105 0.000 1.130 36 L HN -0.084 nan 8.230 nan 0.000 0.474 37 K N 2.423 122.905 120.400 0.137 0.000 2.358 37 K HA 0.577 4.893 4.320 -0.006 0.000 0.260 37 K C -1.406 175.267 176.600 0.122 0.000 0.956 37 K CA -0.424 55.936 56.287 0.122 0.000 0.834 37 K CB 1.306 33.862 32.500 0.092 0.000 1.102 37 K HN 0.274 nan 8.250 nan 0.000 0.431 38 V N 6.372 126.386 119.914 0.168 0.000 2.394 38 V HA 0.446 4.562 4.120 -0.006 0.000 0.282 38 V C -0.143 176.041 176.094 0.150 0.000 1.031 38 V CA -0.733 61.683 62.300 0.194 0.000 0.881 38 V CB 0.855 32.900 31.823 0.371 0.000 0.982 38 V HN 0.666 nan 8.190 nan 0.000 0.451 39 L N 3.250 124.532 121.223 0.099 0.000 2.313 39 L HA 0.586 4.923 4.340 -0.006 0.000 0.268 39 L C -0.061 176.845 176.870 0.059 0.000 1.010 39 L CA -1.146 53.733 54.840 0.065 0.000 0.814 39 L CB 1.820 43.903 42.059 0.039 0.000 1.304 39 L HN 0.737 nan 8.230 nan 0.000 0.441 40 D N -0.214 120.209 120.400 0.039 0.000 2.378 40 D HA 0.296 4.932 4.640 -0.006 0.000 0.238 40 D C 0.968 177.280 176.300 0.020 0.000 1.180 40 D CA 0.424 54.440 54.000 0.028 0.000 0.895 40 D CB 0.540 41.349 40.800 0.014 0.000 1.192 40 D HN 0.802 nan 8.370 nan 0.000 0.438 41 G N 0.952 109.760 108.800 0.013 0.000 2.137 41 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.237 41 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.237 41 G C 0.185 175.083 174.900 -0.003 0.000 1.002 41 G CA -0.024 45.079 45.100 0.004 0.000 0.702 41 G HN 0.816 nan 8.290 nan 0.000 0.515 42 N N -1.353 117.346 118.700 -0.001 0.000 2.758 42 N HA -0.157 4.579 4.740 -0.006 0.000 0.248 42 N C 0.246 175.735 175.510 -0.036 0.000 1.076 42 N CA 1.733 54.767 53.050 -0.028 0.000 0.696 42 N CB -0.804 37.657 38.487 -0.042 0.000 0.979 42 N HN 0.876 nan 8.380 nan 0.000 0.550 43 R N 0.346 120.840 120.500 -0.010 0.000 2.338 43 R HA 0.582 4.918 4.340 -0.006 0.000 0.317 43 R C 0.262 176.565 176.300 0.005 0.000 0.968 43 R CA -0.496 55.599 56.100 -0.009 0.000 0.849 43 R CB 1.383 31.684 30.300 0.002 0.000 1.128 43 R HN 0.134 nan 8.270 nan 0.000 0.448 44 I N 3.458 124.022 120.570 -0.010 0.000 2.354 44 I HA 0.307 4.473 4.170 -0.006 0.000 0.292 44 I C -0.444 175.676 176.117 0.005 0.000 0.989 44 I CA -0.976 60.336 61.300 0.020 0.000 1.188 44 I CB 1.884 39.897 38.000 0.021 0.000 1.342 44 I HN 0.203 nan 8.210 nan 0.000 0.457 45 V N 7.039 126.968 119.914 0.025 0.000 2.448 45 V HA 0.529 4.645 4.120 -0.006 0.000 0.295 45 V C -0.115 175.987 176.094 0.013 0.000 1.025 45 V CA -0.692 61.608 62.300 0.001 0.000 0.859 45 V CB 1.918 33.746 31.823 0.009 0.000 0.988 45 V HN 0.538 nan 8.190 nan 0.000 0.431 46 V N 2.996 122.895 119.914 -0.026 0.000 2.823 46 V HA 0.787 4.903 4.120 -0.006 0.000 0.312 46 V C -2.751 173.294 176.094 -0.083 0.000 1.072 46 V CA -2.691 59.597 62.300 -0.021 0.000 0.937 46 V CB 2.304 34.133 31.823 0.010 0.000 1.013 46 V HN 0.678 nan 8.190 nan 0.000 0.430 47 P HA 0.285 nan 4.420 nan 0.000 0.276 47 P C -0.629 176.664 177.300 -0.011 0.000 1.235 47 P CA -0.016 62.893 63.100 -0.318 0.000 0.772 47 P CB 1.479 32.522 31.700 -1.095 0.000 0.871 48 V N 3.745 123.706 119.914 0.079 0.000 2.370 48 V HA 0.433 4.549 4.120 -0.006 0.000 0.283 48 V C 1.331 177.633 176.094 0.348 0.000 1.023 48 V CA 0.353 62.794 62.300 0.235 0.000 0.857 48 V CB 0.922 32.904 31.823 0.266 0.000 0.985 48 V HN 0.820 nan 8.190 nan 0.000 0.443 49 G N 3.105 112.180 108.800 0.460 0.000 2.789 49 G HA2 0.336 4.292 3.960 -0.006 0.000 0.207 49 G HA3 0.336 4.292 3.960 -0.006 0.000 0.207 49 G C 0.939 175.962 174.900 0.205 0.000 1.153 49 G CA 0.788 46.148 45.100 0.433 0.000 0.847 49 G HN 0.827 nan 8.290 nan 0.000 0.615 50 G N -0.314 108.570 108.800 0.139 0.000 3.199 50 G HA2 0.329 4.285 3.960 -0.006 0.000 0.184 50 G HA3 0.329 4.285 3.960 -0.006 0.000 0.184 50 G C 0.835 175.741 174.900 0.010 0.000 1.974 50 G CA 0.331 45.500 45.100 0.115 0.000 0.885 50 G HN 0.348 nan 8.290 nan 0.000 0.575 51 M N 0.609 120.254 119.600 0.074 0.000 2.682 51 M HA -0.200 4.276 4.480 -0.006 0.000 0.196 51 M C 1.049 177.322 176.300 -0.045 0.000 0.542 51 M CA 0.375 55.724 55.300 0.082 0.000 0.593 51 M CB -1.527 31.183 32.600 0.182 0.000 2.183 51 M HN 0.570 nan 8.290 nan 0.000 0.663 52 H N -0.051 119.025 119.070 0.011 0.000 2.389 52 H HA -0.049 4.504 4.556 -0.006 0.000 0.299 52 H C 2.108 177.388 175.328 -0.081 0.000 1.081 52 H CA 1.974 57.985 56.048 -0.062 0.000 1.345 52 H CB 0.078 29.815 29.762 -0.042 0.000 1.393 52 H HN 0.581 nan 8.280 nan 0.000 0.520 53 K N 0.454 120.893 120.400 0.065 0.000 2.057 53 K HA -0.098 4.218 4.320 -0.006 0.000 0.206 53 K C 2.088 178.687 176.600 -0.002 0.000 1.050 53 K CA 1.473 57.735 56.287 -0.042 0.000 0.935 53 K CB 0.152 32.525 32.500 -0.211 0.000 0.715 53 K HN 0.055 nan 8.250 nan 0.000 0.439 54 T N 0.974 115.600 114.554 0.120 0.000 2.720 54 T HA -0.191 4.156 4.350 -0.006 0.000 0.268 54 T C 1.616 176.364 174.700 0.080 0.000 1.037 54 T CA 1.729 63.942 62.100 0.187 0.000 1.144 54 T CB -0.168 68.856 68.868 0.260 0.000 0.864 54 T HN 0.434 nan 8.240 nan 0.000 0.444 55 E N 0.658 120.765 120.200 -0.156 0.000 2.072 55 E HA -0.088 4.259 4.350 -0.006 0.000 0.191 55 E C 2.391 178.829 176.600 -0.271 0.000 0.985 55 E CA 0.905 56.943 56.400 -0.602 0.000 0.801 55 E CB -0.194 28.849 29.700 -1.096 0.000 0.750 55 E HN 0.477 nan 8.360 nan 0.000 0.452 56 A N 1.208 123.939 122.820 -0.148 0.000 1.902 56 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 56 A C 1.903 179.467 177.584 -0.034 0.000 1.181 56 A CA 1.619 53.609 52.037 -0.079 0.000 0.623 56 A CB -0.585 18.381 19.000 -0.056 0.000 0.818 56 A HN 0.258 nan 8.150 nan 0.000 0.443 57 N N 0.173 118.870 118.700 -0.006 0.000 2.120 57 N HA -0.113 4.624 4.740 -0.006 0.000 0.188 57 N C 1.634 177.175 175.510 0.052 0.000 1.024 57 N CA 1.552 54.620 53.050 0.029 0.000 0.852 57 N CB -0.661 37.863 38.487 0.062 0.000 1.003 57 N HN 0.240 nan 8.380 nan 0.000 0.424 58 V N 1.503 121.469 119.914 0.087 0.000 2.490 58 V HA -0.173 3.943 4.120 -0.006 0.000 0.250 58 V C 2.317 178.463 176.094 0.088 0.000 1.061 58 V CA 1.643 64.023 62.300 0.133 0.000 1.064 58 V CB -0.946 31.061 31.823 0.306 0.000 0.670 58 V HN 0.300 nan 8.190 nan 0.000 0.461 59 A N -0.114 122.730 122.820 0.040 0.000 1.972 59 A HA -0.198 4.118 4.320 -0.006 0.000 0.219 59 A C 2.391 179.988 177.584 0.021 0.000 1.169 59 A CA 1.659 53.709 52.037 0.022 0.000 0.635 59 A CB -0.363 18.627 19.000 -0.016 0.000 0.810 59 A HN 0.546 nan 8.150 nan 0.000 0.446 60 R N -1.460 119.052 120.500 0.019 0.000 2.112 60 R HA 0.058 4.394 4.340 -0.006 0.000 0.216 60 R C -0.388 175.926 176.300 0.024 0.000 1.080 60 R CA 0.930 57.040 56.100 0.017 0.000 0.996 60 R CB 0.196 30.502 30.300 0.010 0.000 0.902 60 R HN 0.406 nan 8.270 nan 0.000 0.449 61 D N 0.362 120.783 120.400 0.034 0.000 2.616 61 D HA -0.006 4.630 4.640 -0.006 0.000 0.238 61 D C 0.165 176.495 176.300 0.050 0.000 1.354 61 D CA -0.243 53.779 54.000 0.036 0.000 0.970 61 D CB 1.257 42.076 40.800 0.032 0.000 1.369 61 D HN 0.179 nan 8.370 nan 0.000 0.585 62 E N 2.344 122.573 120.200 0.047 0.000 2.418 62 E HA -0.024 4.323 4.350 -0.006 0.000 0.197 62 E C -0.011 176.617 176.600 0.046 0.000 1.026 62 E CA 0.209 56.643 56.400 0.056 0.000 0.862 62 E CB 0.246 29.974 29.700 0.046 0.000 0.799 62 E HN 0.212 nan 8.360 nan 0.000 0.518 63 R N 1.539 122.060 120.500 0.036 0.000 2.347 63 R HA 0.266 4.602 4.340 -0.006 0.000 0.304 63 R C -0.140 176.178 176.300 0.031 0.000 1.072 63 R CA -0.148 55.968 56.100 0.027 0.000 0.980 63 R CB 1.471 31.783 30.300 0.021 0.000 0.986 63 R HN 0.112 nan 8.270 nan 0.000 0.448 64 V N 0.598 120.525 119.914 0.023 0.000 3.102 64 V HA 0.671 4.787 4.120 -0.006 0.000 0.312 64 V C -1.065 175.037 176.094 0.013 0.000 1.135 64 V CA -1.242 61.072 62.300 0.024 0.000 1.022 64 V CB 1.976 33.814 31.823 0.024 0.000 1.056 64 V HN 0.400 nan 8.190 nan 0.000 0.436 65 L N 2.919 124.150 121.223 0.013 0.000 2.354 65 L HA 0.784 5.120 4.340 -0.006 0.000 0.269 65 L C -0.296 176.580 176.870 0.010 0.000 1.005 65 L CA -0.420 54.427 54.840 0.011 0.000 0.819 65 L CB 1.822 43.888 42.059 0.012 0.000 1.311 65 L HN 0.956 nan 8.230 nan 0.000 0.423 66 M N 2.125 121.736 119.600 0.018 0.000 2.386 66 M HA 0.693 5.169 4.480 -0.006 0.000 0.293 66 M C -1.200 175.133 176.300 0.053 0.000 1.120 66 M CA -0.218 55.098 55.300 0.027 0.000 0.909 66 M CB 2.128 34.747 32.600 0.031 0.000 1.661 66 M HN 0.756 nan 8.290 nan 0.000 0.452 67 T N 3.475 118.057 114.554 0.047 0.000 2.908 67 T HA 0.863 5.209 4.350 -0.006 0.000 0.290 67 T C -0.663 174.080 174.700 0.072 0.000 1.034 67 T CA -0.797 61.346 62.100 0.072 0.000 1.010 67 T CB 1.793 70.685 68.868 0.041 0.000 1.068 67 T HN 0.932 nan 8.240 nan 0.000 0.481 68 L N -1.486 119.804 121.223 0.113 0.000 2.775 68 L HA 0.966 5.302 4.340 -0.006 0.000 0.263 68 L C -0.533 176.407 176.870 0.118 0.000 1.017 68 L CA -0.981 53.909 54.840 0.084 0.000 0.891 68 L CB 1.411 43.505 42.059 0.059 0.000 1.482 68 L HN 1.166 nan 8.230 nan 0.000 0.410 69 G N -0.297 108.547 108.800 0.073 0.000 2.489 69 G HA2 0.596 4.552 3.960 -0.006 0.000 0.305 69 G HA3 0.596 4.552 3.960 -0.006 0.000 0.305 69 G C -1.935 172.992 174.900 0.045 0.000 1.311 69 G CA 0.013 45.160 45.100 0.078 0.000 0.813 69 G HN 0.957 nan 8.290 nan 0.000 0.480 70 S N -1.400 114.324 115.700 0.041 0.000 2.548 70 S HA 0.439 4.905 4.470 -0.006 0.000 0.278 70 S C 0.570 175.183 174.600 0.022 0.000 1.150 70 S CA -0.516 57.702 58.200 0.029 0.000 0.907 70 S CB 1.682 64.897 63.200 0.026 0.000 1.108 70 S HN 0.560 nan 8.310 nan 0.000 0.459 71 R N 2.429 122.939 120.500 0.017 0.000 2.237 71 R HA 0.075 4.411 4.340 -0.006 0.000 0.219 71 R C 0.843 177.151 176.300 0.013 0.000 1.080 71 R CA 0.899 57.006 56.100 0.012 0.000 0.995 71 R CB -0.215 30.091 30.300 0.010 0.000 0.875 71 R HN 0.610 nan 8.270 nan 0.000 0.462 72 K N 0.123 120.533 120.400 0.017 0.000 2.374 72 K HA 0.154 4.471 4.320 -0.006 0.000 0.196 72 K C -0.097 176.517 176.600 0.023 0.000 1.023 72 K CA 0.096 56.393 56.287 0.017 0.000 1.103 72 K CB 0.931 33.440 32.500 0.014 0.000 0.848 72 K HN -0.148 nan 8.250 nan 0.000 0.528 73 V N 1.505 121.436 119.914 0.029 0.000 2.540 73 V HA 0.380 4.496 4.120 -0.006 0.000 0.302 73 V C -0.199 175.916 176.094 0.034 0.000 1.035 73 V CA -1.328 60.998 62.300 0.042 0.000 0.873 73 V CB 1.471 33.333 31.823 0.065 0.000 0.992 73 V HN 0.147 nan 8.190 nan 0.000 0.428 74 A N 3.647 126.487 122.820 0.033 0.000 2.450 74 A HA 0.674 4.990 4.320 -0.006 0.000 0.255 74 A C 0.823 178.415 177.584 0.013 0.000 1.096 74 A CA 0.581 52.630 52.037 0.020 0.000 0.778 74 A CB 0.272 19.284 19.000 0.021 0.000 1.031 74 A HN 1.105 nan 8.150 nan 0.000 0.494 75 G N 0.583 109.379 108.800 -0.007 0.000 2.543 75 G HA2 0.386 4.342 3.960 -0.006 0.000 0.267 75 G HA3 0.386 4.342 3.960 -0.006 0.000 0.267 75 G C 0.732 175.619 174.900 -0.022 0.000 1.406 75 G CA -0.573 44.509 45.100 -0.031 0.000 1.048 75 G HN 0.733 nan 8.290 nan 0.000 0.548 76 R N -0.587 119.893 120.500 -0.034 0.000 2.193 76 R HA 0.059 4.396 4.340 -0.006 0.000 0.213 76 R C 0.318 176.610 176.300 -0.014 0.000 1.055 76 R CA 0.677 56.765 56.100 -0.021 0.000 0.995 76 R CB 0.145 30.428 30.300 -0.028 0.000 0.893 76 R HN 0.330 nan 8.270 nan 0.000 0.459 77 N N -0.355 118.335 118.700 -0.017 0.000 2.466 77 N HA 0.173 4.909 4.740 -0.006 0.000 0.272 77 N C -0.411 175.093 175.510 -0.010 0.000 1.455 77 N CA 0.256 53.298 53.050 -0.012 0.000 0.875 77 N CB 2.086 40.565 38.487 -0.014 0.000 1.372 77 N HN 0.229 nan 8.380 nan 0.000 0.492 78 G N 1.278 110.073 108.800 -0.008 0.000 2.369 78 G HA2 0.044 4.001 3.960 -0.006 0.000 0.293 78 G HA3 0.044 4.001 3.960 -0.006 0.000 0.293 78 G C -3.315 171.583 174.900 -0.004 0.000 1.301 78 G CA -0.794 44.303 45.100 -0.005 0.000 0.913 78 G HN -0.143 nan 8.290 nan 0.000 0.540 79 P HA 0.508 nan 4.420 nan 0.000 0.276 79 P C 0.398 177.697 177.300 -0.001 0.000 1.230 79 P CA 1.352 64.453 63.100 0.002 0.000 0.776 79 P CB 1.118 32.820 31.700 0.003 0.000 0.888 80 G N 0.316 109.117 108.800 0.002 0.000 3.067 80 G HA2 0.181 4.137 3.960 -0.006 0.000 0.686 80 G HA3 0.181 4.137 3.960 -0.006 0.000 0.686 80 G C -0.882 174.009 174.900 -0.015 0.000 1.119 80 G CA -0.299 44.800 45.100 -0.001 0.000 0.790 80 G HN 0.784 nan 8.290 nan 0.000 0.605 81 T N -0.025 114.520 114.554 -0.014 0.000 2.711 81 T HA 1.031 5.378 4.350 -0.006 0.000 0.302 81 T C 0.321 174.993 174.700 -0.047 0.000 1.373 81 T CA 0.768 62.833 62.100 -0.058 0.000 1.000 81 T CB 1.476 70.298 68.868 -0.076 0.000 1.483 81 T HN 2.539 nan 8.240 nan 0.000 0.499 82 G N 0.239 108.948 108.800 -0.151 0.000 2.495 82 G HA2 0.630 4.586 3.960 -0.006 0.000 0.294 82 G HA3 0.630 4.586 3.960 -0.006 0.000 0.294 82 G C -2.354 172.379 174.900 -0.278 0.000 1.397 82 G CA -0.593 44.477 45.100 -0.049 0.000 0.790 82 G HN 0.564 nan 8.290 nan 0.000 0.486 83 F N -0.764 119.218 119.950 0.054 0.000 2.578 83 F HA 0.649 5.174 4.527 -0.004 0.000 0.311 83 F C -0.368 175.457 175.800 0.041 0.000 1.094 83 F CA -0.802 57.237 58.000 0.065 0.000 0.923 83 F CB 2.528 41.611 39.000 0.139 0.000 1.230 83 F HN 0.423 nan 8.300 nan 0.000 0.450 84 L N 4.935 126.269 121.223 0.185 0.000 2.272 84 L HA 0.621 4.957 4.340 -0.006 0.000 0.289 84 L C -1.222 175.717 176.870 0.115 0.000 1.032 84 L CA -0.336 54.574 54.840 0.117 0.000 0.810 84 L CB 0.354 42.446 42.059 0.055 0.000 1.205 84 L HN 0.308 nan 8.230 nan 0.000 0.422 85 I N 5.494 126.110 120.570 0.077 0.000 2.377 85 I HA 0.472 4.639 4.170 -0.006 0.000 0.293 85 I C 0.106 176.225 176.117 0.003 0.000 0.987 85 I CA -0.417 60.893 61.300 0.015 0.000 1.185 85 I CB 1.472 39.459 38.000 -0.021 0.000 1.341 85 I HN 0.634 nan 8.210 nan 0.000 0.455 86 R N 3.363 123.856 120.500 -0.011 0.000 2.562 86 R HA 0.825 5.161 4.340 -0.006 0.000 0.298 86 R C -0.042 176.244 176.300 -0.023 0.000 0.961 86 R CA -0.713 55.382 56.100 -0.009 0.000 0.881 86 R CB 2.568 32.867 30.300 -0.002 0.000 1.159 86 R HN 0.911 nan 8.270 nan 0.000 0.450 87 G N 0.080 108.870 108.800 -0.017 0.000 2.548 87 G HA2 0.331 4.288 3.960 -0.006 0.000 0.301 87 G HA3 0.331 4.288 3.960 -0.006 0.000 0.301 87 G C -1.412 173.482 174.900 -0.011 0.000 1.349 87 G CA -0.691 44.396 45.100 -0.022 0.000 0.792 87 G HN 0.513 nan 8.290 nan 0.000 0.481 88 S N -1.076 114.617 115.700 -0.012 0.000 2.509 88 S HA 0.859 5.325 4.470 -0.006 0.000 0.297 88 S C -0.012 174.582 174.600 -0.010 0.000 1.118 88 S CA 0.024 58.224 58.200 -0.001 0.000 1.074 88 S CB 1.839 65.041 63.200 0.003 0.000 1.038 88 S HN 1.921 nan 8.310 nan 0.000 0.498 89 A N 1.413 124.236 122.820 0.004 0.000 2.340 89 A HA 0.967 5.283 4.320 -0.006 0.000 0.331 89 A C -0.155 177.435 177.584 0.010 0.000 1.140 89 A CA -0.695 51.328 52.037 -0.024 0.000 0.801 89 A CB 1.194 20.187 19.000 -0.012 0.000 1.234 89 A HN 1.747 nan 8.150 nan 0.000 0.469 90 A N 0.586 123.373 122.820 -0.056 0.000 2.539 90 A HA 0.782 5.099 4.320 -0.006 0.000 0.296 90 A C -1.608 175.923 177.584 -0.088 0.000 1.073 90 A CA -0.440 51.616 52.037 0.032 0.000 0.700 90 A CB 0.885 19.904 19.000 0.031 0.000 1.296 90 A HN 0.731 nan 8.150 nan 0.000 0.405 91 F N 1.955 121.913 119.950 0.013 0.000 2.402 91 F HA 0.524 5.048 4.527 -0.005 0.000 0.355 91 F C 0.796 176.601 175.800 0.007 0.000 1.123 91 F CA -0.282 57.726 58.000 0.014 0.000 1.021 91 F CB 1.543 40.542 39.000 -0.001 0.000 1.160 91 F HN 0.413 nan 8.300 nan 0.000 0.451 92 R N 1.058 121.636 120.500 0.130 0.000 2.474 92 R HA 0.487 4.823 4.340 -0.006 0.000 0.295 92 R C 0.529 176.840 176.300 0.019 0.000 0.980 92 R CA -0.130 56.021 56.100 0.085 0.000 0.934 92 R CB 1.538 31.898 30.300 0.099 0.000 1.101 92 R HN 0.717 nan 8.270 nan 0.000 0.469 93 T N -3.220 111.229 114.554 -0.174 0.000 3.144 93 T HA 0.139 4.485 4.350 -0.006 0.000 0.290 93 T C -0.137 174.106 174.700 -0.761 0.000 0.966 93 T CA -0.437 61.296 62.100 -0.612 0.000 0.907 93 T CB 0.055 68.707 68.868 -0.361 0.000 1.152 93 T HN 0.624 nan 8.240 nan 0.000 0.532 94 D N -0.406 119.815 120.400 -0.298 0.000 2.665 94 D HA 0.576 5.213 4.640 -0.006 0.000 0.287 94 D C 0.269 176.625 176.300 0.093 0.000 1.266 94 D CA 0.025 53.974 54.000 -0.084 0.000 0.830 94 D CB 0.954 41.708 40.800 -0.076 0.000 1.356 94 D HN 0.641 nan 8.370 nan 0.000 0.437 95 G N -0.710 108.165 108.800 0.126 0.000 2.710 95 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.668 95 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.668 95 G C -2.195 172.776 174.900 0.119 0.000 1.320 95 G CA -0.266 44.894 45.100 0.099 0.000 0.860 95 G HN 0.549 nan 8.290 nan 0.000 0.538 96 P HA -0.057 nan 4.420 nan 0.000 0.216 96 P C 1.537 178.867 177.300 0.050 0.000 1.154 96 P CA 2.037 65.166 63.100 0.048 0.000 0.865 96 P CB 0.016 31.734 31.700 0.030 0.000 0.789 97 E N -2.183 118.059 120.200 0.070 0.000 2.152 97 E HA -0.143 4.203 4.350 -0.006 0.000 0.192 97 E C 1.746 178.405 176.600 0.098 0.000 0.983 97 E CA 0.585 57.024 56.400 0.064 0.000 0.818 97 E CB -0.505 29.230 29.700 0.058 0.000 0.758 97 E HN 0.225 nan 8.360 nan 0.000 0.467 98 F N 2.168 122.112 119.950 -0.009 0.000 2.163 98 F HA -0.060 4.463 4.527 -0.007 0.000 0.297 98 F C 1.778 177.568 175.800 -0.017 0.000 1.094 98 F CA 1.253 59.246 58.000 -0.012 0.000 1.290 98 F CB 0.079 39.077 39.000 -0.003 0.000 1.017 98 F HN -0.123 nan 8.300 nan 0.000 0.483 99 E N 0.176 120.333 120.200 -0.072 0.000 2.265 99 E HA -0.166 4.181 4.350 -0.006 0.000 0.196 99 E C 2.238 178.728 176.600 -0.183 0.000 0.996 99 E CA 0.763 57.062 56.400 -0.167 0.000 0.832 99 E CB -0.338 29.340 29.700 -0.037 0.000 0.756 99 E HN 0.482 nan 8.360 nan 0.000 0.491 100 A N 1.556 124.304 122.820 -0.120 0.000 2.070 100 A HA -0.114 4.202 4.320 -0.006 0.000 0.220 100 A C 2.042 179.562 177.584 -0.106 0.000 1.159 100 A CA 0.866 52.853 52.037 -0.084 0.000 0.656 100 A CB -0.625 18.358 19.000 -0.030 0.000 0.800 100 A HN 0.414 nan 8.150 nan 0.000 0.453 101 I N -4.844 115.617 120.570 -0.182 0.000 3.877 101 I HA 0.538 4.704 4.170 -0.006 0.000 0.332 101 I C 1.457 177.418 176.117 -0.260 0.000 1.525 101 I CA 0.332 61.564 61.300 -0.114 0.000 1.146 101 I CB 0.099 38.043 38.000 -0.093 0.000 1.137 101 I HN 0.045 nan 8.210 nan 0.000 0.424 102 A N 2.879 125.497 122.820 -0.337 0.000 2.024 102 A HA -0.200 4.116 4.320 -0.006 0.000 0.220 102 A C 2.500 179.884 177.584 -0.334 0.000 1.164 102 A CA 1.793 53.617 52.037 -0.356 0.000 0.643 102 A CB -0.588 18.254 19.000 -0.264 0.000 0.806 102 A HN 0.757 nan 8.150 nan 0.000 0.451 103 R N -1.539 118.712 120.500 -0.414 0.000 2.237 103 R HA 0.018 4.354 4.340 -0.006 0.000 0.219 103 R C -0.492 175.415 176.300 -0.654 0.000 1.080 103 R CA 0.533 56.323 56.100 -0.516 0.000 0.995 103 R CB -0.498 29.435 30.300 -0.613 0.000 0.875 103 R HN 0.377 nan 8.270 nan 0.000 0.462 104 F N 1.962 121.621 119.950 -0.485 0.000 2.377 104 F HA 0.294 4.817 4.527 -0.007 0.000 0.360 104 F C 0.871 176.235 175.800 -0.728 0.000 1.147 104 F CA -0.905 56.617 58.000 -0.797 0.000 1.170 104 F CB 1.467 39.687 39.000 -1.299 0.000 1.339 104 F HN -0.250 nan 8.300 nan 0.000 0.552 105 K N 3.184 123.413 120.400 -0.286 0.000 2.362 105 K HA -0.102 4.214 4.320 -0.006 0.000 0.200 105 K C 1.566 178.169 176.600 0.006 0.000 1.046 105 K CA 0.705 56.932 56.287 -0.100 0.000 0.952 105 K CB -0.132 32.375 32.500 0.013 0.000 0.753 105 K HN 0.755 nan 8.250 nan 0.000 0.466 106 W N -0.586 120.783 121.300 0.116 0.000 3.256 106 W HA 0.427 5.085 4.660 -0.004 0.000 0.269 106 W C 0.062 176.651 176.519 0.116 0.000 1.310 106 W CA -0.460 56.951 57.345 0.111 0.000 1.673 106 W CB -0.543 28.984 29.460 0.111 0.000 1.115 106 W HN -0.165 nan 8.180 nan 0.000 0.686 107 A N 2.949 125.676 122.820 -0.154 0.000 2.425 107 A HA 0.250 4.566 4.320 -0.006 0.000 0.249 107 A C 1.350 179.048 177.584 0.190 0.000 1.084 107 A CA -0.234 51.762 52.037 -0.068 0.000 0.781 107 A CB 0.325 19.119 19.000 -0.342 0.000 1.019 107 A HN 0.444 nan 8.150 nan 0.000 0.490 108 R N 1.203 121.849 120.500 0.243 0.000 2.335 108 R HA 0.576 4.913 4.340 -0.006 0.000 0.210 108 R C 0.274 176.706 176.300 0.220 0.000 0.892 108 R CA 0.731 56.962 56.100 0.218 0.000 1.048 108 R CB 0.227 30.623 30.300 0.161 0.000 1.067 108 R HN 0.966 nan 8.270 nan 0.000 0.524 109 A N 0.547 123.562 122.820 0.325 0.000 2.586 109 A HA 0.726 5.042 4.320 -0.006 0.000 0.290 109 A C -1.791 176.005 177.584 0.353 0.000 1.086 109 A CA -0.520 51.721 52.037 0.339 0.000 0.665 109 A CB 1.120 20.288 19.000 0.279 0.000 1.279 109 A HN 0.256 nan 8.150 nan 0.000 0.423 110 A N 0.210 123.228 122.820 0.330 0.000 2.303 110 A HA 0.649 4.965 4.320 -0.006 0.000 0.320 110 A C -0.813 176.728 177.584 -0.071 0.000 1.192 110 A CA -0.453 51.655 52.037 0.118 0.000 0.821 110 A CB 0.695 19.778 19.000 0.138 0.000 1.188 110 A HN 1.898 nan 8.150 nan 0.000 0.492 111 L N 4.152 125.238 121.223 -0.228 0.000 2.260 111 L HA 0.555 4.891 4.340 -0.006 0.000 0.289 111 L C -0.778 175.922 176.870 -0.283 0.000 1.057 111 L CA 0.104 54.624 54.840 -0.532 0.000 0.811 111 L CB 0.956 42.674 42.059 -0.567 0.000 1.184 111 L HN 0.354 nan 8.230 nan 0.000 0.429 112 V N 7.424 127.185 119.914 -0.255 0.000 2.347 112 V HA 0.412 4.528 4.120 -0.006 0.000 0.280 112 V C 0.251 176.275 176.094 -0.116 0.000 1.021 112 V CA -0.365 61.860 62.300 -0.125 0.000 0.847 112 V CB 1.112 32.894 31.823 -0.068 0.000 0.990 112 V HN 0.611 nan 8.190 nan 0.000 0.444 113 I N 4.075 124.594 120.570 -0.085 0.000 2.330 113 I HA 0.316 4.482 4.170 -0.006 0.000 0.289 113 I C 0.303 176.390 176.117 -0.050 0.000 1.001 113 I CA -0.075 61.185 61.300 -0.066 0.000 1.193 113 I CB 1.731 39.695 38.000 -0.060 0.000 1.345 113 I HN 0.483 nan 8.210 nan 0.000 0.461 114 T N 6.008 120.537 114.554 -0.041 0.000 2.728 114 T HA 0.271 4.618 4.350 -0.006 0.000 0.296 114 T C 0.144 174.818 174.700 -0.044 0.000 0.940 114 T CA -0.393 61.685 62.100 -0.037 0.000 1.013 114 T CB 0.955 69.809 68.868 -0.023 0.000 0.912 114 T HN 0.160 nan 8.240 nan 0.000 0.484 115 V N 5.023 124.898 119.914 -0.064 0.000 2.508 115 V HA 0.083 4.200 4.120 -0.006 0.000 0.281 115 V C 1.197 177.254 176.094 -0.061 0.000 1.041 115 V CA 0.027 62.278 62.300 -0.082 0.000 1.016 115 V CB 1.250 32.987 31.823 -0.145 0.000 0.984 115 V HN 0.802 nan 8.190 nan 0.000 0.478 116 V N 3.378 123.264 119.914 -0.047 0.000 3.263 116 V HA 0.135 4.252 4.120 -0.006 0.000 0.248 116 V C 0.731 176.806 176.094 -0.031 0.000 1.145 116 V CA 1.165 63.446 62.300 -0.032 0.000 1.107 116 V CB 0.641 32.452 31.823 -0.019 0.000 0.797 116 V HN 0.967 nan 8.190 nan 0.000 0.467 117 S N -0.553 115.124 115.700 -0.038 0.000 2.547 117 S HA 0.835 5.301 4.470 -0.006 0.000 0.270 117 S C -0.939 173.639 174.600 -0.037 0.000 1.150 117 S CA -0.108 58.075 58.200 -0.028 0.000 0.850 117 S CB 2.277 65.473 63.200 -0.007 0.000 1.118 117 S HN 0.600 nan 8.310 nan 0.000 0.461 118 A N 1.201 124.009 122.820 -0.020 0.000 2.353 118 A HA 0.786 5.102 4.320 -0.006 0.000 0.299 118 A C -0.731 176.938 177.584 0.143 0.000 1.089 118 A CA -0.484 51.565 52.037 0.021 0.000 0.736 118 A CB 1.318 20.242 19.000 -0.127 0.000 1.195 118 A HN 0.889 nan 8.150 nan 0.000 0.447 119 E N 2.544 122.863 120.200 0.197 0.000 2.185 119 E HA 0.279 4.626 4.350 -0.006 0.000 0.261 119 E C -0.683 175.949 176.600 0.052 0.000 0.879 119 E CA -0.429 56.044 56.400 0.122 0.000 0.756 119 E CB 1.056 30.785 29.700 0.048 0.000 1.152 119 E HN 0.726 nan 8.360 nan 0.000 0.416 120 Q N 3.187 122.907 119.800 -0.134 0.000 2.296 120 Q HA 0.086 4.422 4.340 -0.006 0.000 0.263 120 Q C 0.218 176.023 176.000 -0.325 0.000 1.026 120 Q CA 0.180 55.592 55.803 -0.651 0.000 0.912 120 Q CB 0.614 28.964 28.738 -0.646 0.000 1.198 120 Q HN 0.673 nan 8.270 nan 0.000 0.407 121 T N 1.783 116.159 114.554 -0.297 0.000 3.105 121 T HA 0.310 4.656 4.350 -0.006 0.000 0.253 121 T C 0.029 174.651 174.700 -0.129 0.000 1.047 121 T CA -0.297 61.713 62.100 -0.149 0.000 0.944 121 T CB 0.232 69.045 68.868 -0.091 0.000 1.016 121 T HN 0.387 nan 8.240 nan 0.000 0.544 122 L N 0.000 121.122 121.223 -0.169 0.000 2.949 122 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 122 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 122 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502