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 2a5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGKW TNDLGSNMTI GAVNSRGEFT GTYTTAVTAT SNEIKESPLH DATA SEQUENCE GTENTINKRT QPTFGFTVNW KFSESTTVFT GQcFIDRNGK EVLKTMWLLR DATA SEQUENCE SSVNDIGDDW KATRVGINIF TRLR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 R N 1.362 121.872 120.500 0.017 0.000 2.457 2 R HA 0.797 5.136 4.340 -0.002 0.000 0.284 2 R C -0.392 175.925 176.300 0.028 0.000 1.024 2 R CA -0.179 55.932 56.100 0.019 0.000 1.025 2 R CB 0.684 30.994 30.300 0.017 0.000 1.063 2 R HN 0.573 nan 8.270 nan 0.000 0.493 3 K N 1.145 121.561 120.400 0.027 0.000 2.303 3 K HA 0.477 4.796 4.320 -0.002 0.000 0.233 3 K C -0.891 175.735 176.600 0.044 0.000 1.046 3 K CA -1.057 55.250 56.287 0.034 0.000 0.895 3 K CB 1.802 34.316 32.500 0.023 0.000 1.220 3 K HN 0.576 nan 8.250 nan 0.000 0.470 4 c N 0.871 119.502 118.600 0.051 0.000 2.347 4 c HA 0.487 5.055 4.570 -0.002 0.000 0.353 4 c C -0.052 174.066 174.090 0.045 0.000 1.273 4 c CA 0.034 56.408 56.329 0.074 0.000 1.861 4 c CB -0.192 42.368 42.510 0.084 0.000 2.420 4 c HN 0.625 nan 8.230 nan 0.000 0.542 5 S N 4.897 120.642 115.700 0.075 0.000 2.594 5 S HA 0.474 4.943 4.470 -0.002 0.000 0.296 5 S C 0.568 175.206 174.600 0.063 0.000 1.124 5 S CA -0.754 57.461 58.200 0.024 0.000 1.011 5 S CB 0.930 64.136 63.200 0.011 0.000 1.016 5 S HN 0.775 nan 8.310 nan 0.000 0.485 6 L N 2.974 124.124 121.223 -0.122 0.000 2.291 6 L HA 0.043 4.382 4.340 -0.002 0.000 0.214 6 L C 1.023 177.869 176.870 -0.040 0.000 1.120 6 L CA 0.582 55.268 54.840 -0.257 0.000 0.799 6 L CB -0.631 40.985 42.059 -0.739 0.000 0.925 6 L HN 0.579 nan 8.230 nan 0.000 0.446 7 T N 1.103 115.614 114.554 -0.072 0.000 2.793 7 T HA 0.426 4.775 4.350 -0.002 0.000 0.289 7 T C 0.546 175.215 174.700 -0.052 0.000 0.956 7 T CA 0.678 62.733 62.100 -0.074 0.000 1.177 7 T CB 0.689 69.508 68.868 -0.083 0.000 0.897 7 T HN 0.601 nan 8.240 nan 0.000 0.533 8 G N 3.052 111.809 108.800 -0.071 0.000 2.302 8 G HA2 0.173 4.131 3.960 -0.002 0.000 0.264 8 G HA3 0.173 4.131 3.960 -0.002 0.000 0.264 8 G C -1.748 173.007 174.900 -0.242 0.000 1.335 8 G CA -1.034 43.940 45.100 -0.209 0.000 0.982 8 G HN 0.584 nan 8.290 nan 0.000 0.473 9 K N -0.483 119.665 120.400 -0.420 0.000 2.221 9 K HA 0.625 4.944 4.320 -0.002 0.000 0.258 9 K C -1.466 174.857 176.600 -0.462 0.000 0.944 9 K CA -0.410 55.707 56.287 -0.283 0.000 0.823 9 K CB 1.875 34.257 32.500 -0.197 0.000 1.113 9 K HN 0.462 nan 8.250 nan 0.000 0.431 10 W N 0.110 121.357 121.300 -0.088 0.000 3.031 10 W HA 0.431 5.090 4.660 -0.001 0.000 0.337 10 W C -0.024 176.543 176.519 0.080 0.000 1.187 10 W CA -0.560 56.783 57.345 -0.002 0.000 1.166 10 W CB 2.131 31.555 29.460 -0.060 0.000 1.437 10 W HN 0.366 nan 8.180 nan 0.000 0.551 11 T N 1.411 116.232 114.554 0.446 0.000 2.865 11 T HA 0.579 4.928 4.350 -0.002 0.000 0.294 11 T C -1.033 173.825 174.700 0.263 0.000 1.119 11 T CA -0.563 61.706 62.100 0.281 0.000 1.007 11 T CB 1.145 70.091 68.868 0.130 0.000 1.225 11 T HN 0.557 nan 8.240 nan 0.000 0.515 12 N N 0.140 118.882 118.700 0.070 0.000 2.831 12 N HA 0.302 5.041 4.740 -0.002 0.000 0.276 12 N C 0.414 175.897 175.510 -0.044 0.000 1.416 12 N CA -0.492 52.486 53.050 -0.119 0.000 0.799 12 N CB 0.444 38.610 38.487 -0.535 0.000 1.554 12 N HN 0.649 nan 8.380 nan 0.000 0.541 13 D N -0.513 119.853 120.400 -0.057 0.000 2.263 13 D HA -0.111 4.528 4.640 -0.002 0.000 0.208 13 D C 1.056 177.372 176.300 0.027 0.000 0.971 13 D CA 0.669 54.672 54.000 0.004 0.000 0.867 13 D CB 0.025 40.836 40.800 0.018 0.000 0.929 13 D HN 0.299 nan 8.370 nan 0.000 0.492 14 L N -0.330 120.913 121.223 0.033 0.000 2.567 14 L HA 0.299 4.638 4.340 -0.002 0.000 0.225 14 L C 1.889 178.782 176.870 0.039 0.000 1.119 14 L CA 0.947 55.817 54.840 0.051 0.000 0.871 14 L CB -0.030 42.077 42.059 0.080 0.000 1.036 14 L HN 0.368 nan 8.230 nan 0.000 0.459 15 G N -1.611 107.207 108.800 0.030 0.000 2.175 15 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 15 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 15 G C 0.530 175.447 174.900 0.027 0.000 0.982 15 G CA 0.359 45.475 45.100 0.026 0.000 0.641 15 G HN 0.316 nan 8.290 nan 0.000 0.527 16 S N 1.109 116.831 115.700 0.037 0.000 2.584 16 S HA 0.618 5.087 4.470 -0.002 0.000 0.273 16 S C 0.226 174.803 174.600 -0.038 0.000 1.311 16 S CA -0.462 57.744 58.200 0.010 0.000 1.034 16 S CB 1.044 64.287 63.200 0.072 0.000 0.939 16 S HN 0.489 nan 8.310 nan 0.000 0.513 17 N N 1.420 120.058 118.700 -0.103 0.000 2.328 17 N HA 0.630 5.369 4.740 -0.002 0.000 0.299 17 N C -0.857 174.518 175.510 -0.225 0.000 1.179 17 N CA -0.657 52.350 53.050 -0.071 0.000 0.793 17 N CB 1.750 40.225 38.487 -0.020 0.000 1.366 17 N HN 0.667 nan 8.380 nan 0.000 0.493 18 M N -0.103 119.420 119.600 -0.128 0.000 2.371 18 M HA 0.404 4.883 4.480 -0.002 0.000 0.287 18 M C -1.758 174.505 176.300 -0.062 0.000 1.149 18 M CA -0.254 54.926 55.300 -0.201 0.000 0.929 18 M CB 1.996 34.376 32.600 -0.366 0.000 1.683 18 M HN 0.337 nan 8.290 nan 0.000 0.470 19 T N 5.445 119.949 114.554 -0.083 0.000 2.807 19 T HA 0.698 5.047 4.350 -0.002 0.000 0.279 19 T C -0.691 173.942 174.700 -0.113 0.000 0.993 19 T CA -0.465 61.597 62.100 -0.063 0.000 0.970 19 T CB 1.210 70.039 68.868 -0.064 0.000 0.950 19 T HN 0.585 nan 8.240 nan 0.000 0.441 20 I N 1.689 122.197 120.570 -0.104 0.000 2.569 20 I HA 0.585 4.754 4.170 -0.002 0.000 0.296 20 I C 0.948 176.996 176.117 -0.114 0.000 1.028 20 I CA -0.835 60.362 61.300 -0.171 0.000 1.082 20 I CB 2.145 39.933 38.000 -0.353 0.000 1.264 20 I HN 0.752 nan 8.210 nan 0.000 0.429 21 G N 2.939 111.695 108.800 -0.074 0.000 2.630 21 G HA2 0.661 4.620 3.960 -0.002 0.000 0.223 21 G HA3 0.661 4.620 3.960 -0.002 0.000 0.223 21 G C -0.294 174.581 174.900 -0.042 0.000 1.434 21 G CA -0.405 44.668 45.100 -0.045 0.000 1.057 21 G HN 0.736 nan 8.290 nan 0.000 0.570 22 A N -1.564 121.250 122.820 -0.011 0.000 2.386 22 A HA 0.521 4.840 4.320 -0.002 0.000 0.248 22 A C -0.327 177.277 177.584 0.034 0.000 1.082 22 A CA -0.163 51.870 52.037 -0.006 0.000 0.789 22 A CB 0.681 19.681 19.000 0.000 0.000 1.025 22 A HN 0.776 nan 8.150 nan 0.000 0.490 23 V N 3.727 123.657 119.914 0.026 0.000 2.334 23 V HA 0.202 4.321 4.120 -0.002 0.000 0.281 23 V C 0.264 176.396 176.094 0.063 0.000 1.016 23 V CA -0.792 61.556 62.300 0.079 0.000 0.832 23 V CB 0.629 32.471 31.823 0.033 0.000 0.999 23 V HN 1.087 nan 8.190 nan 0.000 0.439 24 N N 3.698 122.443 118.700 0.076 0.000 2.285 24 N HA 0.038 4.777 4.740 -0.002 0.000 0.262 24 N C 1.385 176.923 175.510 0.047 0.000 1.299 24 N CA 0.197 53.277 53.050 0.049 0.000 0.930 24 N CB 0.255 38.767 38.487 0.042 0.000 1.157 24 N HN 0.494 nan 8.380 nan 0.000 0.532 25 S N -1.660 114.060 115.700 0.034 0.000 2.522 25 S HA 0.046 4.514 4.470 -0.002 0.000 0.227 25 S C 1.373 175.992 174.600 0.033 0.000 0.986 25 S CA 0.098 58.316 58.200 0.030 0.000 0.929 25 S CB -0.285 62.928 63.200 0.021 0.000 0.769 25 S HN 0.568 nan 8.310 nan 0.000 0.529 26 R N 0.521 121.041 120.500 0.035 0.000 2.310 26 R HA 0.257 4.596 4.340 -0.002 0.000 0.202 26 R C 1.528 177.858 176.300 0.051 0.000 0.933 26 R CA 0.473 56.593 56.100 0.033 0.000 1.054 26 R CB -0.214 30.098 30.300 0.021 0.000 0.985 26 R HN 0.601 nan 8.270 nan 0.000 0.489 27 G N 1.059 109.904 108.800 0.075 0.000 2.159 27 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.256 27 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.256 27 G C -0.175 174.827 174.900 0.170 0.000 0.977 27 G CA 0.080 45.256 45.100 0.126 0.000 0.652 27 G HN 0.402 nan 8.290 nan 0.000 0.531 28 E N -0.524 119.733 120.200 0.095 0.000 2.373 28 E HA 0.622 4.971 4.350 -0.002 0.000 0.263 28 E C 0.177 176.864 176.600 0.144 0.000 1.073 28 E CA 0.174 56.587 56.400 0.021 0.000 0.894 28 E CB 0.538 30.229 29.700 -0.014 0.000 1.008 28 E HN 0.729 nan 8.360 nan 0.000 0.420 29 F N -2.097 117.859 119.950 0.010 0.000 2.741 29 F HA 0.582 5.109 4.527 -0.001 0.000 0.311 29 F C -0.937 174.839 175.800 -0.040 0.000 1.149 29 F CA -0.929 57.053 58.000 -0.030 0.000 0.930 29 F CB 1.260 40.212 39.000 -0.080 0.000 1.312 29 F HN 0.173 nan 8.300 nan 0.000 0.450 30 T N -0.063 114.591 114.554 0.167 0.000 2.887 30 T HA 0.922 5.271 4.350 -0.002 0.000 0.292 30 T C -0.331 174.342 174.700 -0.045 0.000 1.087 30 T CA -0.297 61.776 62.100 -0.044 0.000 1.009 30 T CB 1.804 70.653 68.868 -0.031 0.000 1.203 30 T HN 1.383 nan 8.240 nan 0.000 0.518 31 G N 0.061 108.746 108.800 -0.192 0.000 2.364 31 G HA2 0.551 4.510 3.960 -0.002 0.000 0.286 31 G HA3 0.551 4.510 3.960 -0.002 0.000 0.286 31 G C -1.562 173.235 174.900 -0.173 0.000 1.241 31 G CA -0.465 44.541 45.100 -0.156 0.000 0.887 31 G HN 0.775 nan 8.290 nan 0.000 0.484 32 T N -0.410 114.070 114.554 -0.122 0.000 2.909 32 T HA 0.605 4.954 4.350 -0.002 0.000 0.299 32 T C -2.060 172.653 174.700 0.021 0.000 1.073 32 T CA -0.201 61.870 62.100 -0.049 0.000 0.999 32 T CB 1.994 70.845 68.868 -0.029 0.000 1.098 32 T HN 0.556 nan 8.240 nan 0.000 0.477 33 Y N 1.616 121.890 120.300 -0.044 0.000 2.329 33 Y HA 0.484 5.033 4.550 -0.001 0.000 0.328 33 Y C -0.413 175.594 175.900 0.178 0.000 0.992 33 Y CA -0.472 57.656 58.100 0.046 0.000 1.151 33 Y CB 1.469 39.947 38.460 0.030 0.000 1.150 33 Y HN 0.584 nan 8.280 nan 0.000 0.450 34 T N 4.235 118.861 114.554 0.121 0.000 2.794 34 T HA 0.504 4.853 4.350 -0.002 0.000 0.280 34 T C -0.266 174.529 174.700 0.159 0.000 0.987 34 T CA -0.487 61.709 62.100 0.159 0.000 0.993 34 T CB 1.603 70.505 68.868 0.058 0.000 0.939 34 T HN 0.672 nan 8.240 nan 0.000 0.449 35 T N 0.729 115.417 114.554 0.223 0.000 2.669 35 T HA 0.858 5.207 4.350 -0.002 0.000 0.283 35 T C -1.600 173.109 174.700 0.014 0.000 1.019 35 T CA -0.346 61.836 62.100 0.138 0.000 1.039 35 T CB 1.377 70.384 68.868 0.230 0.000 1.374 35 T HN 0.879 nan 8.240 nan 0.000 0.523 36 A N 0.211 123.009 122.820 -0.037 0.000 2.593 36 A HA 0.807 5.126 4.320 -0.002 0.000 0.290 36 A C -0.711 176.806 177.584 -0.111 0.000 1.126 36 A CA -0.498 51.491 52.037 -0.080 0.000 0.695 36 A CB 0.964 19.940 19.000 -0.040 0.000 1.290 36 A HN 0.835 nan 8.150 nan 0.000 0.414 37 V N -1.145 118.699 119.914 -0.117 0.000 4.862 37 V HA 0.592 4.711 4.120 -0.002 0.000 0.277 37 V C 1.627 177.681 176.094 -0.066 0.000 1.408 37 V CA 0.268 62.502 62.300 -0.110 0.000 0.789 37 V CB -0.605 31.136 31.823 -0.137 0.000 1.327 37 V HN 1.313 nan 8.190 nan 0.000 0.433 38 T N 1.193 115.713 114.554 -0.058 0.000 1.723 38 T HA -0.389 3.960 4.350 -0.002 0.000 0.078 38 T C 0.996 175.680 174.700 -0.028 0.000 1.786 38 T CA 2.273 64.350 62.100 -0.038 0.000 0.712 38 T CB -1.526 67.322 68.868 -0.033 0.000 0.768 38 T HN 1.541 nan 8.240 nan 0.000 0.389 39 A N 2.083 124.890 122.820 -0.023 0.000 2.640 39 A HA 0.495 4.814 4.320 -0.002 0.000 0.282 39 A C 0.871 178.446 177.584 -0.015 0.000 1.357 39 A CA 0.763 52.791 52.037 -0.015 0.000 0.946 39 A CB -1.116 17.877 19.000 -0.012 0.000 1.065 39 A HN 1.843 nan 8.150 nan 0.000 0.541 40 T N -2.071 112.471 114.554 -0.021 0.000 2.587 40 T HA -0.196 4.153 4.350 -0.002 0.000 0.493 40 T C 0.587 175.278 174.700 -0.015 0.000 0.797 40 T CA 1.025 63.114 62.100 -0.019 0.000 2.583 40 T CB -2.245 66.618 68.868 -0.010 0.000 1.650 40 T HN 1.740 nan 8.240 nan 0.000 0.477 41 S N 0.611 116.299 115.700 -0.019 0.000 2.597 41 S HA 0.130 4.599 4.470 -0.002 0.000 0.275 41 S C 1.089 175.679 174.600 -0.016 0.000 1.040 41 S CA 0.404 58.595 58.200 -0.015 0.000 1.187 41 S CB 0.114 63.306 63.200 -0.013 0.000 0.988 41 S HN 0.902 nan 8.310 nan 0.000 0.490 42 N N 2.008 120.695 118.700 -0.022 0.000 3.013 42 N HA 0.152 4.891 4.740 -0.002 0.000 0.250 42 N C 0.119 175.614 175.510 -0.026 0.000 0.997 42 N CA 0.276 53.313 53.050 -0.021 0.000 1.052 42 N CB -0.417 38.059 38.487 -0.019 0.000 1.663 42 N HN 0.436 nan 8.380 nan 0.000 0.641 43 E N 1.189 121.366 120.200 -0.038 0.000 2.166 43 E HA 0.316 4.665 4.350 -0.002 0.000 0.279 43 E C -0.637 175.927 176.600 -0.061 0.000 1.095 43 E CA -0.575 55.796 56.400 -0.048 0.000 0.888 43 E CB -0.041 29.622 29.700 -0.062 0.000 1.041 43 E HN 0.497 nan 8.360 nan 0.000 0.414 44 I N 1.978 122.525 120.570 -0.037 0.000 2.339 44 I HA 0.393 4.562 4.170 -0.002 0.000 0.290 44 I C -0.714 175.398 176.117 -0.008 0.000 0.994 44 I CA -0.591 60.694 61.300 -0.026 0.000 1.191 44 I CB 1.529 39.529 38.000 -0.001 0.000 1.343 44 I HN 0.187 nan 8.210 nan 0.000 0.458 45 K N 4.825 125.214 120.400 -0.019 0.000 2.118 45 K HA 0.493 4.812 4.320 -0.002 0.000 0.267 45 K C -0.633 176.090 176.600 0.204 0.000 0.991 45 K CA -0.604 55.726 56.287 0.071 0.000 0.916 45 K CB 1.675 34.142 32.500 -0.054 0.000 1.041 45 K HN 0.749 nan 8.250 nan 0.000 0.455 46 E N 1.110 121.448 120.200 0.231 0.000 2.210 46 E HA 0.293 4.641 4.350 -0.002 0.000 0.266 46 E C -1.439 175.311 176.600 0.250 0.000 0.883 46 E CA -0.548 55.981 56.400 0.215 0.000 0.761 46 E CB 1.564 31.338 29.700 0.123 0.000 1.156 46 E HN 0.453 nan 8.360 nan 0.000 0.412 47 S N 4.583 120.426 115.700 0.238 0.000 2.541 47 S HA 0.549 5.018 4.470 -0.002 0.000 0.280 47 S C -2.695 171.909 174.600 0.007 0.000 1.112 47 S CA -1.213 57.067 58.200 0.133 0.000 0.925 47 S CB 1.861 65.140 63.200 0.132 0.000 1.067 47 S HN 0.503 nan 8.310 nan 0.000 0.479 48 P HA 0.434 nan 4.420 nan 0.000 0.279 48 P C -1.068 176.084 177.300 -0.246 0.000 1.252 48 P CA -0.678 62.334 63.100 -0.147 0.000 0.811 48 P CB 0.589 32.221 31.700 -0.113 0.000 1.035 49 L N 0.937 121.939 121.223 -0.368 0.000 2.354 49 L HA 0.699 5.038 4.340 -0.002 0.000 0.264 49 L C -1.483 175.011 176.870 -0.627 0.000 1.008 49 L CA -0.864 53.768 54.840 -0.347 0.000 0.819 49 L CB 1.937 43.831 42.059 -0.276 0.000 1.339 49 L HN 0.450 nan 8.230 nan 0.000 0.420 50 H N 0.842 119.847 119.070 -0.108 0.000 2.865 50 H HA 0.873 5.428 4.556 -0.001 0.000 0.362 50 H C -0.076 175.077 175.328 -0.293 0.000 1.114 50 H CA 0.011 55.933 56.048 -0.211 0.000 1.208 50 H CB 2.238 31.905 29.762 -0.157 0.000 1.727 50 H HN 1.146 nan 8.280 nan 0.000 0.534 51 G N 0.052 108.447 108.800 -0.676 0.000 2.682 51 G HA2 0.585 4.544 3.960 -0.002 0.000 0.303 51 G HA3 0.585 4.544 3.960 -0.002 0.000 0.303 51 G C -1.175 173.147 174.900 -0.964 0.000 1.341 51 G CA -0.415 44.264 45.100 -0.702 0.000 0.784 51 G HN 0.772 nan 8.290 nan 0.000 0.497 52 T N -2.534 111.809 114.554 -0.352 0.000 2.900 52 T HA 0.696 5.045 4.350 -0.002 0.000 0.303 52 T C -1.163 173.767 174.700 0.383 0.000 1.142 52 T CA -0.631 61.460 62.100 -0.015 0.000 1.007 52 T CB 2.472 71.343 68.868 0.005 0.000 1.156 52 T HN 0.750 nan 8.240 nan 0.000 0.490 53 E N 2.148 122.602 120.200 0.424 0.000 2.166 53 E HA 0.241 4.590 4.350 -0.002 0.000 0.275 53 E C -0.529 176.189 176.600 0.197 0.000 0.941 53 E CA -0.815 55.800 56.400 0.358 0.000 0.784 53 E CB 1.121 30.987 29.700 0.277 0.000 1.115 53 E HN 0.659 nan 8.360 nan 0.000 0.399 54 N N 2.855 121.651 118.700 0.160 0.000 2.454 54 N HA -0.065 4.674 4.740 -0.002 0.000 0.260 54 N C 0.307 175.862 175.510 0.075 0.000 1.218 54 N CA 0.599 53.706 53.050 0.094 0.000 0.904 54 N CB 1.340 39.868 38.487 0.068 0.000 1.065 54 N HN 0.629 nan 8.380 nan 0.000 0.462 55 T N 3.458 118.047 114.554 0.058 0.000 3.022 55 T HA 0.149 4.497 4.350 -0.002 0.000 0.250 55 T C 0.881 175.601 174.700 0.033 0.000 1.060 55 T CA -0.318 61.810 62.100 0.045 0.000 1.013 55 T CB 0.024 68.918 68.868 0.044 0.000 0.982 55 T HN 0.398 nan 8.240 nan 0.000 0.508 56 I N 4.238 124.826 120.570 0.030 0.000 2.872 56 I HA 0.058 4.227 4.170 -0.002 0.000 0.287 56 I C 0.482 176.612 176.117 0.021 0.000 1.197 56 I CA 0.637 61.951 61.300 0.023 0.000 1.390 56 I CB -1.443 36.569 38.000 0.020 0.000 1.400 56 I HN 0.458 nan 8.210 nan 0.000 0.544 57 N N 5.014 123.725 118.700 0.019 0.000 2.818 57 N HA -0.177 4.562 4.740 -0.002 0.000 0.250 57 N C 0.265 175.787 175.510 0.019 0.000 1.108 57 N CA 0.319 53.380 53.050 0.018 0.000 0.745 57 N CB -0.656 37.841 38.487 0.017 0.000 1.104 57 N HN 0.555 nan 8.380 nan 0.000 0.557 58 K N -0.280 120.132 120.400 0.021 0.000 3.077 58 K HA -0.258 4.061 4.320 -0.002 0.000 0.254 58 K C 0.335 176.947 176.600 0.020 0.000 0.879 58 K CA 1.042 57.341 56.287 0.021 0.000 0.647 58 K CB -0.764 31.747 32.500 0.019 0.000 1.373 58 K HN 0.413 nan 8.250 nan 0.000 0.478 59 R N -0.236 120.276 120.500 0.020 0.000 2.802 59 R HA -0.073 4.266 4.340 -0.002 0.000 0.264 59 R C 1.947 178.258 176.300 0.017 0.000 0.996 59 R CA 1.059 57.170 56.100 0.018 0.000 1.123 59 R CB -0.409 29.899 30.300 0.013 0.000 0.996 59 R HN 0.425 nan 8.270 nan 0.000 0.444 60 T N -1.982 112.584 114.554 0.020 0.000 3.081 60 T HA -0.011 4.338 4.350 -0.002 0.000 0.255 60 T C 0.503 175.213 174.700 0.017 0.000 1.113 60 T CA 0.508 62.623 62.100 0.024 0.000 1.082 60 T CB 0.276 69.165 68.868 0.035 0.000 0.939 60 T HN 0.552 nan 8.240 nan 0.000 0.506 61 Q N 2.137 121.933 119.800 -0.006 0.000 3.064 61 Q HA 0.346 4.685 4.340 -0.002 0.000 0.258 61 Q C -2.979 172.964 176.000 -0.096 0.000 0.972 61 Q CA -1.992 53.772 55.803 -0.065 0.000 0.761 61 Q CB 1.991 30.678 28.738 -0.086 0.000 1.281 61 Q HN 0.358 nan 8.270 nan 0.000 0.455 62 P HA 0.062 nan 4.420 nan 0.000 0.282 62 P C 0.084 177.420 177.300 0.059 0.000 1.249 62 P CA -0.105 63.007 63.100 0.020 0.000 0.806 62 P CB 0.957 32.691 31.700 0.057 0.000 0.984 63 T N -0.272 114.305 114.554 0.037 0.000 2.816 63 T HA 0.713 5.062 4.350 -0.002 0.000 0.282 63 T C -0.222 174.587 174.700 0.181 0.000 0.993 63 T CA -0.264 61.838 62.100 0.004 0.000 0.994 63 T CB 0.042 68.865 68.868 -0.075 0.000 1.025 63 T HN 0.467 nan 8.240 nan 0.000 0.529 64 F N -2.705 117.275 119.950 0.050 0.000 2.807 64 F HA 0.763 5.288 4.527 -0.002 0.000 0.316 64 F C -0.691 175.199 175.800 0.151 0.000 1.162 64 F CA -1.076 57.009 58.000 0.142 0.000 0.910 64 F CB 1.001 40.117 39.000 0.192 0.000 1.314 64 F HN 0.974 nan 8.300 nan 0.000 0.454 65 G N 0.675 109.721 108.800 0.410 0.000 2.706 65 G HA2 0.738 4.697 3.960 -0.002 0.000 0.297 65 G HA3 0.738 4.697 3.960 -0.002 0.000 0.297 65 G C -2.176 172.974 174.900 0.417 0.000 1.403 65 G CA -0.783 44.454 45.100 0.227 0.000 0.954 65 G HN 1.335 nan 8.290 nan 0.000 0.500 66 F N -1.236 118.878 119.950 0.273 0.000 2.686 66 F HA 0.870 5.395 4.527 -0.002 0.000 0.311 66 F C -0.664 175.222 175.800 0.144 0.000 1.128 66 F CA -1.276 56.815 58.000 0.152 0.000 0.946 66 F CB 1.596 40.706 39.000 0.183 0.000 1.336 66 F HN 0.446 nan 8.300 nan 0.000 0.457 67 T N 1.789 116.539 114.554 0.327 0.000 2.824 67 T HA 0.639 4.988 4.350 -0.002 0.000 0.282 67 T C -1.234 173.512 174.700 0.075 0.000 0.993 67 T CA -0.639 61.545 62.100 0.139 0.000 0.967 67 T CB 1.791 70.691 68.868 0.053 0.000 0.960 67 T HN 0.596 nan 8.240 nan 0.000 0.441 68 V N 3.776 123.620 119.914 -0.117 0.000 2.384 68 V HA 0.415 4.534 4.120 -0.002 0.000 0.287 68 V C 0.272 175.943 176.094 -0.706 0.000 1.020 68 V CA -0.940 61.068 62.300 -0.487 0.000 0.850 68 V CB 1.540 32.820 31.823 -0.905 0.000 0.987 68 V HN 0.885 nan 8.190 nan 0.000 0.436 69 N N 4.874 123.265 118.700 -0.516 0.000 2.801 69 N HA 0.202 4.940 4.740 -0.002 0.000 0.235 69 N C -0.692 174.611 175.510 -0.344 0.000 1.069 69 N CA -0.626 52.224 53.050 -0.334 0.000 0.946 69 N CB 0.400 38.812 38.487 -0.126 0.000 1.212 69 N HN 0.655 nan 8.380 nan 0.000 0.509 70 W N 2.718 123.923 121.300 -0.158 0.000 2.295 70 W HA 0.048 4.707 4.660 -0.002 0.000 0.335 70 W C 1.642 177.999 176.519 -0.270 0.000 1.351 70 W CA -0.491 56.657 57.345 -0.329 0.000 1.273 70 W CB 0.732 29.779 29.460 -0.689 0.000 1.214 70 W HN 0.306 nan 8.180 nan 0.000 0.563 71 K N 1.839 122.292 120.400 0.089 0.000 2.155 71 K HA -0.112 4.207 4.320 -0.002 0.000 0.203 71 K C 1.246 177.939 176.600 0.154 0.000 1.052 71 K CA 1.047 57.419 56.287 0.142 0.000 0.948 71 K CB -0.097 32.542 32.500 0.233 0.000 0.728 71 K HN 0.624 nan 8.250 nan 0.000 0.448 72 F N -1.067 118.992 119.950 0.182 0.000 2.653 72 F HA 0.305 4.831 4.527 -0.001 0.000 0.304 72 F C 0.266 176.113 175.800 0.079 0.000 1.092 72 F CA -0.832 57.231 58.000 0.106 0.000 1.279 72 F CB 0.102 39.148 39.000 0.078 0.000 1.044 72 F HN -0.220 nan 8.300 nan 0.000 0.564 73 S N -0.986 114.591 115.700 -0.205 0.000 2.688 73 S HA 0.357 4.826 4.470 -0.002 0.000 0.275 73 S C -0.052 174.520 174.600 -0.047 0.000 1.175 73 S CA -0.744 57.396 58.200 -0.101 0.000 0.818 73 S CB 1.357 64.459 63.200 -0.163 0.000 1.157 73 S HN 0.156 nan 8.310 nan 0.000 0.482 74 E N 0.547 120.735 120.200 -0.020 0.000 2.494 74 E HA 0.236 4.585 4.350 -0.002 0.000 0.193 74 E C -0.145 176.465 176.600 0.016 0.000 1.074 74 E CA 0.012 56.410 56.400 -0.002 0.000 0.867 74 E CB 0.243 29.942 29.700 -0.002 0.000 0.924 74 E HN 0.471 nan 8.360 nan 0.000 0.502 75 S N -0.370 115.354 115.700 0.040 0.000 2.672 75 S HA 0.423 4.892 4.470 -0.002 0.000 0.276 75 S C -0.008 174.747 174.600 0.259 0.000 1.207 75 S CA -0.549 57.722 58.200 0.119 0.000 1.002 75 S CB 1.854 65.089 63.200 0.059 0.000 0.998 75 S HN -0.060 nan 8.310 nan 0.000 0.542 76 T N 1.742 116.420 114.554 0.207 0.000 2.886 76 T HA 0.562 4.911 4.350 -0.002 0.000 0.292 76 T C -0.862 173.929 174.700 0.152 0.000 1.012 76 T CA -0.482 61.667 62.100 0.083 0.000 0.982 76 T CB 1.751 70.620 68.868 0.002 0.000 1.018 76 T HN 0.495 nan 8.240 nan 0.000 0.451 77 T N 2.322 116.912 114.554 0.059 0.000 2.841 77 T HA 0.669 5.017 4.350 -0.002 0.000 0.283 77 T C -0.232 174.446 174.700 -0.037 0.000 1.000 77 T CA -0.685 61.459 62.100 0.074 0.000 0.977 77 T CB 1.293 70.304 68.868 0.237 0.000 0.979 77 T HN 0.591 nan 8.240 nan 0.000 0.446 78 V N 0.607 120.471 119.914 -0.084 0.000 2.555 78 V HA 0.850 4.969 4.120 -0.002 0.000 0.302 78 V C -1.263 174.691 176.094 -0.234 0.000 1.038 78 V CA -0.998 61.258 62.300 -0.074 0.000 0.887 78 V CB 1.024 32.819 31.823 -0.046 0.000 0.991 78 V HN 0.692 nan 8.190 nan 0.000 0.434 79 F N 1.655 121.384 119.950 -0.368 0.000 2.508 79 F HA 0.817 5.343 4.527 -0.002 0.000 0.325 79 F C 0.473 176.046 175.800 -0.378 0.000 1.090 79 F CA -0.380 57.381 58.000 -0.398 0.000 0.945 79 F CB 2.353 40.803 39.000 -0.916 0.000 1.156 79 F HN 0.759 nan 8.300 nan 0.000 0.463 80 T N 0.999 115.490 114.554 -0.105 0.000 2.916 80 T HA 0.826 5.175 4.350 -0.002 0.000 0.305 80 T C -0.402 174.066 174.700 -0.385 0.000 1.119 80 T CA -0.116 61.812 62.100 -0.285 0.000 1.008 80 T CB 1.497 70.248 68.868 -0.195 0.000 1.129 80 T HN 1.013 nan 8.240 nan 0.000 0.480 81 G N 1.878 110.171 108.800 -0.844 0.000 2.450 81 G HA2 0.526 4.485 3.960 -0.002 0.000 0.273 81 G HA3 0.526 4.485 3.960 -0.002 0.000 0.273 81 G C -1.856 172.574 174.900 -0.783 0.000 1.221 81 G CA -0.466 44.279 45.100 -0.591 0.000 0.900 81 G HN 0.811 nan 8.290 nan 0.000 0.483 82 Q N -1.432 118.205 119.800 -0.272 0.000 2.379 82 Q HA 0.531 4.870 4.340 -0.002 0.000 0.278 82 Q C -1.583 174.392 176.000 -0.041 0.000 1.068 82 Q CA -0.701 54.982 55.803 -0.199 0.000 0.816 82 Q CB 2.562 30.978 28.738 -0.537 0.000 1.387 82 Q HN 0.800 nan 8.270 nan 0.000 0.413 83 c N 4.830 123.399 118.600 -0.051 0.000 2.225 83 c HA 0.638 5.207 4.570 -0.002 0.000 0.328 83 c C -1.092 172.913 174.090 -0.141 0.000 1.187 83 c CA -0.350 55.971 56.329 -0.014 0.000 1.665 83 c CB -1.408 41.090 42.510 -0.020 0.000 2.253 83 c HN 0.675 nan 8.230 nan 0.000 0.497 84 F N 5.701 125.737 119.950 0.143 0.000 2.470 84 F HA 0.561 5.087 4.527 -0.002 0.000 0.329 84 F C 0.587 176.460 175.800 0.121 0.000 1.072 84 F CA -1.058 57.013 58.000 0.117 0.000 0.989 84 F CB 0.890 39.952 39.000 0.104 0.000 1.193 84 F HN 0.254 nan 8.300 nan 0.000 0.481 85 I N 2.453 123.209 120.570 0.310 0.000 2.329 85 I HA 0.059 4.227 4.170 -0.002 0.000 0.295 85 I C 0.406 176.643 176.117 0.200 0.000 1.109 85 I CA -0.218 61.212 61.300 0.215 0.000 1.297 85 I CB -0.640 37.448 38.000 0.147 0.000 1.433 85 I HN 0.512 nan 8.210 nan 0.000 0.509 86 D N 5.426 125.927 120.400 0.168 0.000 2.346 86 D HA 0.024 4.662 4.640 -0.002 0.000 0.236 86 D C 1.470 177.804 176.300 0.058 0.000 1.259 86 D CA -0.022 54.031 54.000 0.089 0.000 0.898 86 D CB 1.052 41.902 40.800 0.084 0.000 1.178 86 D HN 0.386 nan 8.370 nan 0.000 0.457 87 R N 0.646 121.160 120.500 0.024 0.000 2.120 87 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 87 R C 1.278 177.594 176.300 0.027 0.000 1.123 87 R CA 1.142 57.254 56.100 0.020 0.000 0.975 87 R CB -0.411 29.890 30.300 0.003 0.000 0.866 87 R HN 0.439 nan 8.270 nan 0.000 0.446 88 N N -0.095 118.624 118.700 0.031 0.000 2.398 88 N HA 0.016 4.754 4.740 -0.002 0.000 0.188 88 N C 1.061 176.594 175.510 0.037 0.000 1.122 88 N CA 0.948 54.017 53.050 0.031 0.000 0.866 88 N CB 0.718 39.222 38.487 0.029 0.000 0.970 88 N HN 0.342 nan 8.380 nan 0.000 0.462 89 G N -0.217 108.612 108.800 0.049 0.000 2.213 89 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.236 89 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.236 89 G C -0.145 174.793 174.900 0.063 0.000 0.991 89 G CA 0.014 45.145 45.100 0.051 0.000 0.629 89 G HN 0.447 nan 8.290 nan 0.000 0.517 90 K N 1.188 121.631 120.400 0.071 0.000 2.218 90 K HA 0.433 4.751 4.320 -0.002 0.000 0.276 90 K C 0.273 176.956 176.600 0.138 0.000 1.022 90 K CA -0.384 55.953 56.287 0.084 0.000 0.946 90 K CB 0.963 33.509 32.500 0.076 0.000 1.000 90 K HN 0.379 nan 8.250 nan 0.000 0.468 91 E N 1.125 121.418 120.200 0.156 0.000 2.392 91 E HA 0.136 4.485 4.350 -0.002 0.000 0.264 91 E C -1.017 175.814 176.600 0.384 0.000 1.024 91 E CA -0.133 56.429 56.400 0.270 0.000 0.903 91 E CB 1.317 31.194 29.700 0.294 0.000 0.963 91 E HN 0.133 nan 8.360 nan 0.000 0.432 92 V N 4.890 125.050 119.914 0.410 0.000 2.851 92 V HA 0.351 4.470 4.120 -0.002 0.000 0.307 92 V C -1.649 174.652 176.094 0.346 0.000 1.129 92 V CA -0.704 61.842 62.300 0.409 0.000 0.932 92 V CB 1.420 33.427 31.823 0.307 0.000 1.024 92 V HN 0.505 nan 8.190 nan 0.000 0.426 93 L N 6.919 128.289 121.223 0.245 0.000 2.265 93 L HA 0.625 4.964 4.340 -0.002 0.000 0.289 93 L C -0.116 176.996 176.870 0.404 0.000 1.033 93 L CA -0.696 54.289 54.840 0.242 0.000 0.814 93 L CB 1.385 43.425 42.059 -0.033 0.000 1.203 93 L HN 0.455 nan 8.230 nan 0.000 0.423 94 K N 3.242 123.893 120.400 0.418 0.000 2.253 94 K HA 0.460 4.779 4.320 -0.002 0.000 0.277 94 K C 0.032 176.807 176.600 0.292 0.000 1.053 94 K CA -0.264 56.230 56.287 0.345 0.000 0.892 94 K CB 1.880 34.591 32.500 0.352 0.000 1.102 94 K HN 0.720 nan 8.250 nan 0.000 0.469 95 T N -0.148 114.594 114.554 0.313 0.000 2.916 95 T HA 0.723 5.072 4.350 -0.002 0.000 0.292 95 T C 0.066 174.876 174.700 0.183 0.000 1.064 95 T CA -0.961 61.307 62.100 0.280 0.000 1.011 95 T CB 1.562 70.779 68.868 0.582 0.000 1.152 95 T HN 0.358 nan 8.240 nan 0.000 0.510 96 M N 1.782 121.425 119.600 0.071 0.000 2.591 96 M HA 0.579 5.058 4.480 -0.002 0.000 0.306 96 M C -1.376 174.871 176.300 -0.090 0.000 1.190 96 M CA -0.768 54.475 55.300 -0.096 0.000 0.889 96 M CB 2.680 35.185 32.600 -0.159 0.000 1.728 96 M HN 0.842 nan 8.290 nan 0.000 0.458 97 W N 1.812 122.969 121.300 -0.239 0.000 2.950 97 W HA 0.759 5.418 4.660 -0.003 0.000 0.340 97 W C -2.563 173.779 176.519 -0.295 0.000 1.139 97 W CA -0.986 56.079 57.345 -0.466 0.000 1.188 97 W CB 0.877 29.787 29.460 -0.918 0.000 1.426 97 W HN 0.507 nan 8.180 nan 0.000 0.531 98 L N 3.898 125.175 121.223 0.091 0.000 2.325 98 L HA 0.380 4.718 4.340 -0.002 0.000 0.281 98 L C -0.680 176.308 176.870 0.197 0.000 1.004 98 L CA -1.030 53.885 54.840 0.125 0.000 0.823 98 L CB 1.802 43.867 42.059 0.010 0.000 1.236 98 L HN 0.322 nan 8.230 nan 0.000 0.415 99 L N 4.621 126.023 121.223 0.298 0.000 2.276 99 L HA 0.496 4.835 4.340 -0.002 0.000 0.286 99 L C -0.195 176.739 176.870 0.107 0.000 1.024 99 L CA -0.255 54.690 54.840 0.175 0.000 0.826 99 L CB 1.051 43.181 42.059 0.117 0.000 1.211 99 L HN 0.529 nan 8.230 nan 0.000 0.422 100 R N 3.411 123.957 120.500 0.076 0.000 2.254 100 R HA 0.600 4.938 4.340 -0.002 0.000 0.318 100 R C -0.605 175.710 176.300 0.024 0.000 1.031 100 R CA 0.028 56.150 56.100 0.035 0.000 0.905 100 R CB 0.955 31.270 30.300 0.024 0.000 1.050 100 R HN 0.778 nan 8.270 nan 0.000 0.456 101 S N 1.790 117.486 115.700 -0.008 0.000 2.646 101 S HA 0.267 4.735 4.470 -0.002 0.000 0.276 101 S C -0.654 173.930 174.600 -0.027 0.000 1.222 101 S CA -0.632 57.554 58.200 -0.023 0.000 1.014 101 S CB 1.435 64.605 63.200 -0.049 0.000 0.991 101 S HN 0.701 nan 8.310 nan 0.000 0.533 102 S N 1.698 117.383 115.700 -0.024 0.000 2.499 102 S HA 0.461 4.930 4.470 -0.002 0.000 0.275 102 S C -0.080 174.498 174.600 -0.037 0.000 1.257 102 S CA -0.753 57.433 58.200 -0.024 0.000 1.050 102 S CB -0.400 62.791 63.200 -0.015 0.000 0.937 102 S HN 0.580 nan 8.310 nan 0.000 0.490 103 V N 3.484 123.374 119.914 -0.041 0.000 3.234 103 V HA 0.682 4.800 4.120 -0.002 0.000 0.317 103 V C 0.431 176.509 176.094 -0.028 0.000 1.147 103 V CA -0.793 61.478 62.300 -0.048 0.000 1.037 103 V CB 1.409 33.188 31.823 -0.073 0.000 1.148 103 V HN 0.776 nan 8.190 nan 0.000 0.455 104 N N 0.024 118.711 118.700 -0.022 0.000 2.511 104 N HA 0.141 4.880 4.740 -0.002 0.000 0.190 104 N C -0.031 175.477 175.510 -0.003 0.000 1.037 104 N CA 0.776 53.820 53.050 -0.010 0.000 0.895 104 N CB -0.169 38.314 38.487 -0.006 0.000 1.149 104 N HN 0.931 nan 8.380 nan 0.000 0.437 105 D N 0.577 120.977 120.400 0.001 0.000 2.210 105 D HA 0.131 4.770 4.640 -0.002 0.000 0.249 105 D C 1.166 177.475 176.300 0.015 0.000 1.078 105 D CA -0.315 53.692 54.000 0.012 0.000 0.875 105 D CB 0.996 41.810 40.800 0.024 0.000 1.175 105 D HN -0.004 nan 8.370 nan 0.000 0.440 106 I N 2.976 123.559 120.570 0.022 0.000 2.908 106 I HA -0.130 4.039 4.170 -0.002 0.000 0.271 106 I C 1.336 177.490 176.117 0.062 0.000 1.275 106 I CA 1.061 62.380 61.300 0.031 0.000 1.446 106 I CB -0.208 37.809 38.000 0.029 0.000 1.092 106 I HN 0.575 nan 8.210 nan 0.000 0.482 107 G N -0.410 108.435 108.800 0.076 0.000 2.623 107 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.214 107 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.214 107 G C 1.049 176.080 174.900 0.220 0.000 1.138 107 G CA 0.177 45.360 45.100 0.137 0.000 0.794 107 G HN 0.351 nan 8.290 nan 0.000 0.535 108 D N 0.178 120.626 120.400 0.081 0.000 2.339 108 D HA 0.027 4.665 4.640 -0.002 0.000 0.217 108 D C 1.630 177.798 176.300 -0.221 0.000 1.050 108 D CA 0.052 53.996 54.000 -0.093 0.000 0.856 108 D CB 0.302 41.035 40.800 -0.113 0.000 0.922 108 D HN 0.202 nan 8.370 nan 0.000 0.518 109 D N 1.065 121.436 120.400 -0.050 0.000 2.170 109 D HA -0.215 4.424 4.640 -0.002 0.000 0.193 109 D C 2.052 178.308 176.300 -0.074 0.000 1.004 109 D CA 1.342 55.317 54.000 -0.041 0.000 0.860 109 D CB -0.202 40.620 40.800 0.035 0.000 0.931 109 D HN 0.395 nan 8.370 nan 0.000 0.448 110 W N 1.580 122.881 121.300 0.002 0.000 2.359 110 W HA -0.188 4.471 4.660 -0.003 0.000 0.275 110 W C 0.863 177.383 176.519 0.002 0.000 1.217 110 W CA 1.277 58.622 57.345 -0.000 0.000 1.196 110 W CB -0.740 28.719 29.460 -0.001 0.000 1.129 110 W HN 0.245 nan 8.180 nan 0.000 0.566 111 K N -0.140 119.771 120.400 -0.815 0.000 2.478 111 K HA 0.551 4.870 4.320 -0.002 0.000 0.205 111 K C 1.357 177.706 176.600 -0.419 0.000 1.033 111 K CA 0.485 56.268 56.287 -0.840 0.000 1.091 111 K CB 0.202 31.729 32.500 -1.623 0.000 0.844 111 K HN -0.057 nan 8.250 nan 0.000 0.507 112 A N 1.001 123.662 122.820 -0.265 0.000 2.218 112 A HA 0.113 4.431 4.320 -0.002 0.000 0.209 112 A C 0.337 177.875 177.584 -0.077 0.000 1.168 112 A CA 0.292 52.237 52.037 -0.152 0.000 0.804 112 A CB 0.037 18.970 19.000 -0.112 0.000 0.834 112 A HN 0.265 nan 8.150 nan 0.000 0.482 113 T N 1.352 115.871 114.554 -0.057 0.000 2.788 113 T HA 0.461 4.810 4.350 -0.002 0.000 0.296 113 T C -0.158 174.548 174.700 0.010 0.000 1.009 113 T CA -0.488 61.608 62.100 -0.007 0.000 0.949 113 T CB 1.110 69.977 68.868 -0.001 0.000 0.946 113 T HN 0.348 nan 8.240 nan 0.000 0.453 114 R N 1.448 121.986 120.500 0.062 0.000 2.500 114 R HA 0.745 5.084 4.340 -0.002 0.000 0.275 114 R C -0.564 175.779 176.300 0.072 0.000 1.051 114 R CA -0.766 55.395 56.100 0.102 0.000 1.088 114 R CB 1.451 31.885 30.300 0.224 0.000 1.063 114 R HN 0.399 nan 8.270 nan 0.000 0.511 115 V N 0.803 120.618 119.914 -0.166 0.000 2.962 115 V HA 0.908 5.027 4.120 -0.002 0.000 0.313 115 V C -0.314 175.154 176.094 -1.044 0.000 1.099 115 V CA -0.009 61.980 62.300 -0.518 0.000 0.971 115 V CB 1.950 33.585 31.823 -0.314 0.000 1.028 115 V HN 0.970 nan 8.190 nan 0.000 0.430 116 G N 4.340 112.102 108.800 -1.729 0.000 2.435 116 G HA2 0.515 4.474 3.960 -0.002 0.000 0.296 116 G HA3 0.515 4.474 3.960 -0.002 0.000 0.296 116 G C -1.515 172.572 174.900 -1.355 0.000 1.240 116 G CA -0.070 44.175 45.100 -1.425 0.000 0.872 116 G HN 1.499 nan 8.290 nan 0.000 0.480 117 I N -2.628 117.608 120.570 -0.558 0.000 3.042 117 I HA 0.857 5.026 4.170 -0.002 0.000 0.310 117 I C -1.050 175.291 176.117 0.373 0.000 1.117 117 I CA -1.222 60.016 61.300 -0.104 0.000 1.003 117 I CB 2.565 40.555 38.000 -0.017 0.000 1.228 117 I HN 0.526 nan 8.210 nan 0.000 0.443 118 N N 2.023 120.954 118.700 0.385 0.000 2.331 118 N HA 0.662 5.400 4.740 -0.002 0.000 0.280 118 N C -1.701 173.870 175.510 0.101 0.000 1.155 118 N CA -0.597 52.593 53.050 0.232 0.000 0.822 118 N CB 2.869 41.497 38.487 0.235 0.000 1.619 118 N HN 0.508 nan 8.380 nan 0.000 0.476 119 I N 2.147 122.677 120.570 -0.067 0.000 2.418 119 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 119 I C -1.212 174.837 176.117 -0.113 0.000 1.008 119 I CA -0.456 60.861 61.300 0.029 0.000 1.104 119 I CB 0.956 38.998 38.000 0.071 0.000 1.264 119 I HN 0.339 nan 8.210 nan 0.000 0.438 120 F N 3.794 123.870 119.950 0.210 0.000 2.469 120 F HA 0.545 5.071 4.527 -0.002 0.000 0.332 120 F C 0.642 176.677 175.800 0.391 0.000 1.103 120 F CA -0.516 57.633 58.000 0.248 0.000 0.979 120 F CB 2.157 41.212 39.000 0.092 0.000 1.137 120 F HN 0.342 nan 8.300 nan 0.000 0.463 121 T N 0.328 115.230 114.554 0.580 0.000 2.924 121 T HA 0.542 4.891 4.350 -0.002 0.000 0.291 121 T C -0.094 174.797 174.700 0.318 0.000 1.045 121 T CA -1.276 61.115 62.100 0.486 0.000 1.015 121 T CB 1.525 70.537 68.868 0.239 0.000 1.103 121 T HN 0.361 nan 8.240 nan 0.000 0.496 122 R N 0.778 121.234 120.500 -0.072 0.000 2.679 122 R HA 0.239 4.577 4.340 -0.002 0.000 0.268 122 R C -0.247 175.940 176.300 -0.187 0.000 1.044 122 R CA -0.610 55.229 56.100 -0.436 0.000 1.105 122 R CB 0.173 30.151 30.300 -0.537 0.000 0.989 122 R HN 0.467 nan 8.270 nan 0.000 0.447 123 L N 2.849 123.945 121.223 -0.212 0.000 2.399 123 L HA 0.220 4.559 4.340 -0.002 0.000 0.266 123 L C 0.611 177.408 176.870 -0.121 0.000 1.114 123 L CA -0.106 54.665 54.840 -0.115 0.000 0.804 123 L CB 0.527 42.529 42.059 -0.096 0.000 1.146 123 L HN 0.410 nan 8.230 nan 0.000 0.451 124 R N 0.000 120.453 120.500 -0.078 0.000 2.786 124 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 124 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 124 R CB 0.000 30.271 30.300 -0.047 0.000 0.687 124 R HN 0.000 nan 8.270 nan 0.000 0.535