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 2p57_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPNKTEIQTL FKRLRAVPTN KACFDCGAKN PSWASITYGV FLCIDCSGVH DATA SEQUENCE RSLGVHLSFI RSTELDSNWN WFQLRCMQVG GNANATAFFR QHGCTANDAN DATA SEQUENCE TKYNSRAAQM YREKIRQLGS AALA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.506 176.600 -0.157 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 5 P HA 0.216 nan 4.420 nan 0.000 0.268 5 P C -0.441 176.698 177.300 -0.269 0.000 1.205 5 P CA -0.152 62.504 63.100 -0.740 0.000 0.771 5 P CB 0.266 31.199 31.700 -1.279 0.000 0.858 6 N N -0.334 118.294 118.700 -0.120 0.000 2.448 6 N HA 0.148 -11.855 4.740 -27.904 0.000 0.274 6 N C 1.012 176.490 175.510 -0.054 0.000 1.239 6 N CA -0.838 52.181 53.050 -0.052 0.000 0.982 6 N CB 0.233 38.721 38.487 0.002 0.000 1.199 6 N HN 0.086 nan 8.380 nan 0.000 0.576 7 K N -0.648 119.738 120.400 -0.023 0.000 2.063 7 K HA -0.135 -12.558 4.320 -27.904 0.000 0.208 7 K C 1.639 178.228 176.600 -0.018 0.000 1.048 7 K CA 2.211 58.490 56.287 -0.014 0.000 0.928 7 K CB -1.483 31.015 32.500 -0.003 0.000 0.713 7 K HN 0.691 nan 8.250 nan 0.000 0.442 8 T N 0.842 115.389 114.554 -0.010 0.000 2.777 8 T HA -0.049 -12.441 4.350 -27.904 0.000 0.266 8 T C 1.795 176.487 174.700 -0.014 0.000 1.040 8 T CA 1.761 63.857 62.100 -0.006 0.000 1.141 8 T CB -0.286 68.586 68.868 0.006 0.000 0.868 8 T HN 0.622 nan 8.240 nan 0.000 0.444 9 E N 0.677 120.871 120.200 -0.010 0.000 2.058 9 E HA -0.090 -12.482 4.350 -27.904 0.000 0.194 9 E C 2.171 178.711 176.600 -0.099 0.000 0.997 9 E CA 1.066 57.463 56.400 -0.004 0.000 0.801 9 E CB -0.314 29.418 29.700 0.054 0.000 0.746 9 E HN 0.468 nan 8.360 nan 0.000 0.450 10 I N 0.978 121.459 120.570 -0.148 0.000 2.127 10 I HA -0.353 -12.925 4.170 -27.904 0.000 0.241 10 I C 2.775 178.822 176.117 -0.117 0.000 1.075 10 I CA 1.342 62.520 61.300 -0.205 0.000 1.334 10 I CB -0.503 37.430 38.000 -0.112 0.000 1.040 10 I HN 0.023 nan 8.210 nan 0.000 0.405 11 Q N -0.181 119.601 119.800 -0.030 0.000 2.084 11 Q HA -0.196 -12.599 4.340 -27.904 0.000 0.202 11 Q C 2.349 178.341 176.000 -0.013 0.000 0.978 11 Q CA 2.087 57.896 55.803 0.011 0.000 0.844 11 Q CB -1.176 27.562 28.738 0.000 0.000 0.898 11 Q HN 0.649 nan 8.270 nan 0.000 0.426 12 T N 1.287 115.818 114.554 -0.039 0.000 2.684 12 T HA -0.137 -12.530 4.350 -27.904 0.000 0.267 12 T C 1.794 176.449 174.700 -0.075 0.000 1.036 12 T CA 1.485 63.560 62.100 -0.041 0.000 1.148 12 T CB -0.470 68.382 68.868 -0.028 0.000 0.863 12 T HN 0.259 nan 8.240 nan 0.000 0.436 13 L N 0.432 121.565 121.223 -0.150 0.000 2.017 13 L HA 0.039 -12.363 4.340 -27.904 0.000 0.208 13 L C 1.923 178.632 176.870 -0.269 0.000 1.073 13 L CA 1.777 56.467 54.840 -0.250 0.000 0.745 13 L CB -0.927 40.892 42.059 -0.400 0.000 0.894 13 L HN 0.153 nan 8.230 nan 0.000 0.432 14 F N 0.586 120.454 119.950 -0.136 0.000 2.234 14 F HA -0.099 -12.316 4.527 -27.907 0.000 0.299 14 F C 2.634 178.367 175.800 -0.111 0.000 1.087 14 F CA 1.599 59.523 58.000 -0.126 0.000 1.340 14 F CB -1.427 37.466 39.000 -0.178 0.000 1.031 14 F HN 0.163 nan 8.300 nan 0.000 0.500 15 K N 0.814 121.253 120.400 0.064 0.000 2.032 15 K HA -0.189 -12.612 4.320 -27.904 0.000 0.209 15 K C 2.130 178.717 176.600 -0.022 0.000 1.048 15 K CA 1.846 58.136 56.287 0.005 0.000 0.927 15 K CB -1.137 31.358 32.500 -0.008 0.000 0.712 15 K HN 0.315 nan 8.250 nan 0.000 0.441 16 R N -0.194 120.288 120.500 -0.030 0.000 2.080 16 R HA 0.034 -12.369 4.340 -27.904 0.000 0.236 16 R C 2.597 178.871 176.300 -0.043 0.000 1.137 16 R CA 1.681 57.758 56.100 -0.038 0.000 0.943 16 R CB -0.621 29.653 30.300 -0.044 0.000 0.846 16 R HN 0.405 nan 8.270 nan 0.000 0.431 17 L N 0.078 121.284 121.223 -0.029 0.000 2.093 17 L HA -0.134 -12.536 4.340 -27.904 0.000 0.208 17 L C 2.401 179.150 176.870 -0.201 0.000 1.085 17 L CA 1.318 56.139 54.840 -0.030 0.000 0.755 17 L CB -0.336 41.816 42.059 0.156 0.000 0.904 17 L HN 0.160 nan 8.230 nan 0.000 0.435 18 R N -0.120 120.256 120.500 -0.208 0.000 2.276 18 R HA 0.039 -12.364 4.340 -27.904 0.000 0.203 18 R C 2.191 178.375 176.300 -0.194 0.000 1.017 18 R CA 0.730 56.635 56.100 -0.325 0.000 1.010 18 R CB -0.154 29.997 30.300 -0.248 0.000 0.900 18 R HN 0.285 nan 8.270 nan 0.000 0.469 19 A N 1.020 123.768 122.820 -0.121 0.000 2.119 19 A HA 0.032 -12.391 4.320 -27.904 0.000 0.216 19 A C 0.976 178.515 177.584 -0.075 0.000 1.152 19 A CA 0.222 52.210 52.037 -0.082 0.000 0.708 19 A CB 0.176 19.144 19.000 -0.054 0.000 0.805 19 A HN 0.011 nan 8.150 nan 0.000 0.460 20 V N 1.350 121.211 119.914 -0.089 0.000 2.485 20 V HA 0.042 -12.580 4.120 -27.904 0.000 0.287 20 V C -1.331 174.725 176.094 -0.064 0.000 1.022 20 V CA -0.586 61.677 62.300 -0.062 0.000 1.067 20 V CB 0.792 32.586 31.823 -0.049 0.000 0.967 20 V HN 0.276 nan 8.190 nan 0.000 0.479 21 P HA -0.145 nan 4.420 nan 0.000 0.216 21 P C 1.768 179.057 177.300 -0.018 0.000 1.150 21 P CA 1.647 64.731 63.100 -0.028 0.000 0.837 21 P CB -0.037 31.656 31.700 -0.012 0.000 0.786 22 T N -4.204 110.351 114.554 0.000 0.000 2.977 22 T HA -0.073 -12.466 4.350 -27.904 0.000 0.271 22 T C 1.412 176.129 174.700 0.029 0.000 1.105 22 T CA 1.043 63.161 62.100 0.029 0.000 1.116 22 T CB -0.877 68.024 68.868 0.056 0.000 0.878 22 T HN 0.005 nan 8.240 nan 0.000 0.509 23 N N 1.028 119.699 118.700 -0.047 0.000 2.336 23 N HA 0.157 -11.846 4.740 -27.904 0.000 0.189 23 N C 1.104 176.500 175.510 -0.191 0.000 1.113 23 N CA 0.256 53.208 53.050 -0.163 0.000 0.858 23 N CB 0.157 38.371 38.487 -0.455 0.000 0.970 23 N HN 0.552 nan 8.380 nan 0.000 0.471 24 K N -0.051 120.294 120.400 -0.093 0.000 2.404 24 K HA 0.287 -12.135 4.320 -27.904 0.000 0.194 24 K C -0.030 176.564 176.600 -0.010 0.000 1.023 24 K CA -0.068 56.179 56.287 -0.066 0.000 1.094 24 K CB 0.783 33.250 32.500 -0.055 0.000 0.841 24 K HN -0.008 nan 8.250 nan 0.000 0.523 25 A N 0.942 123.779 122.820 0.027 0.000 2.356 25 A HA 0.242 -12.181 4.320 -27.904 0.000 0.310 25 A C -0.453 177.195 177.584 0.105 0.000 1.075 25 A CA -0.829 51.240 52.037 0.053 0.000 0.746 25 A CB 0.797 19.824 19.000 0.045 0.000 1.221 25 A HN 0.328 nan 8.150 nan 0.000 0.443 26 C N 3.367 122.730 119.300 0.106 0.000 2.538 26 C HA 0.090 -12.193 4.460 -27.904 0.000 0.408 26 C C 1.635 176.728 174.990 0.172 0.000 1.421 26 C CA 0.418 59.526 59.018 0.150 0.000 1.642 26 C CB -1.447 26.357 27.740 0.107 0.000 2.553 26 C HN 0.947 nan 8.230 nan 0.000 0.604 27 F N 3.372 123.367 119.950 0.073 0.000 2.202 27 F HA -0.052 -12.271 4.527 -27.910 0.000 0.301 27 F C 1.739 177.551 175.800 0.021 0.000 1.082 27 F CA 2.396 60.421 58.000 0.042 0.000 1.313 27 F CB -0.072 38.959 39.000 0.052 0.000 1.024 27 F HN 0.703 nan 8.300 nan 0.000 0.495 28 D N -1.270 119.110 120.400 -0.035 0.000 2.259 28 D HA -0.033 -12.136 4.640 -27.904 0.000 0.216 28 D C 2.150 178.399 176.300 -0.085 0.000 0.961 28 D CA 1.609 55.542 54.000 -0.112 0.000 0.878 28 D CB -0.377 40.483 40.800 0.101 0.000 1.009 28 D HN 0.445 nan 8.370 nan 0.000 0.490 29 C N -1.974 117.315 119.300 -0.019 0.000 3.559 29 C HA 0.686 -11.596 4.460 -27.904 0.000 0.314 29 C C 1.767 176.753 174.990 -0.007 0.000 1.419 29 C CA 0.494 59.503 59.018 -0.014 0.000 1.775 29 C CB 0.341 28.086 27.740 0.008 0.000 2.430 29 C HN 0.364 nan 8.230 nan 0.000 0.686 30 G N 1.381 110.184 108.800 0.006 0.000 2.179 30 G HA2 0.041 -12.742 3.960 -27.904 0.000 0.260 30 G HA3 0.041 -12.742 3.960 -27.904 0.000 0.260 30 G C 0.429 175.344 174.900 0.025 0.000 0.977 30 G CA 0.364 45.473 45.100 0.016 0.000 0.641 30 G HN 1.724 nan 8.290 nan 0.000 0.533 31 A N 0.374 123.212 122.820 0.031 0.000 2.520 31 A HA 0.525 -11.897 4.320 -27.904 0.000 0.235 31 A C 0.989 178.596 177.584 0.037 0.000 1.065 31 A CA 1.240 53.296 52.037 0.032 0.000 0.764 31 A CB 0.217 19.238 19.000 0.035 0.000 1.002 31 A HN 1.983 nan 8.150 nan 0.000 0.502 32 K N 2.693 123.110 120.400 0.027 0.000 2.295 32 K HA 0.169 -12.253 4.320 -27.904 0.000 0.270 32 K C 0.131 176.746 176.600 0.024 0.000 1.011 32 K CA 0.204 56.503 56.287 0.020 0.000 0.953 32 K CB -0.036 32.470 32.500 0.010 0.000 0.956 32 K HN 1.097 nan 8.250 nan 0.000 0.477 33 N N 0.532 119.238 118.700 0.009 0.000 2.708 33 N HA -0.098 -12.101 4.740 -27.904 0.000 0.255 33 N C -2.476 173.051 175.510 0.029 0.000 1.046 33 N CA 0.973 54.021 53.050 -0.003 0.000 0.715 33 N CB -1.515 36.967 38.487 -0.008 0.000 0.895 33 N HN 0.789 nan 8.380 nan 0.000 0.545 34 P HA 0.066 nan 4.420 nan 0.000 0.266 34 P C 0.626 178.009 177.300 0.138 0.000 1.215 34 P CA 0.126 63.309 63.100 0.139 0.000 0.763 34 P CB 0.739 32.557 31.700 0.197 0.000 0.806 35 S N 0.995 116.767 115.700 0.120 0.000 2.523 35 S HA 0.147 -12.125 4.470 -27.904 0.000 0.217 35 S C 0.046 174.527 174.600 -0.197 0.000 0.996 35 S CA -0.547 57.621 58.200 -0.053 0.000 0.921 35 S CB -0.225 62.879 63.200 -0.161 0.000 0.829 35 S HN 0.324 nan 8.310 nan 0.000 0.495 36 W N 1.657 122.958 121.300 0.003 0.000 2.448 36 W HA 0.753 -11.331 4.660 -27.907 0.000 0.339 36 W C 0.137 176.608 176.519 -0.080 0.000 1.124 36 W CA -0.586 56.730 57.345 -0.049 0.000 1.262 36 W CB 1.220 30.639 29.460 -0.069 0.000 1.251 36 W HN 0.197 nan 8.180 nan 0.000 0.597 37 A N 1.466 124.344 122.820 0.096 0.000 2.355 37 A HA 0.584 -11.839 4.320 -27.904 0.000 0.317 37 A C -0.869 176.699 177.584 -0.026 0.000 1.094 37 A CA -0.663 51.335 52.037 -0.065 0.000 0.764 37 A CB 1.509 20.497 19.000 -0.019 0.000 1.230 37 A HN 0.392 nan 8.150 nan 0.000 0.448 38 S N 2.493 118.156 115.700 -0.062 0.000 2.404 38 S HA 0.345 -11.928 4.470 -27.904 0.000 0.309 38 S C 1.029 175.639 174.600 0.017 0.000 1.076 38 S CA -0.641 57.568 58.200 0.015 0.000 1.095 38 S CB -0.597 62.699 63.200 0.159 0.000 0.972 38 S HN 0.509 nan 8.310 nan 0.000 0.484 39 I N 4.017 124.586 120.570 -0.001 0.000 2.286 39 I HA -0.159 -12.732 4.170 -27.904 0.000 0.248 39 I C 2.450 178.532 176.117 -0.059 0.000 1.115 39 I CA 1.110 62.419 61.300 0.016 0.000 1.392 39 I CB -0.607 37.428 38.000 0.058 0.000 1.065 39 I HN 0.555 nan 8.210 nan 0.000 0.418 40 T N 0.099 114.596 114.554 -0.095 0.000 2.699 40 T HA -0.227 -12.620 4.350 -27.904 0.000 0.268 40 T C 1.247 175.569 174.700 -0.629 0.000 1.036 40 T CA 1.812 63.679 62.100 -0.389 0.000 1.147 40 T CB -0.326 68.205 68.868 -0.562 0.000 0.862 40 T HN 0.373 nan 8.240 nan 0.000 0.446 41 Y N -0.248 120.095 120.300 0.072 0.000 2.481 41 Y HA 0.466 -11.735 4.550 -27.918 0.000 0.247 41 Y C 1.726 177.633 175.900 0.012 0.000 1.151 41 Y CA -0.547 57.626 58.100 0.122 0.000 1.238 41 Y CB 0.021 38.661 38.460 0.300 0.000 1.179 41 Y HN 0.244 nan 8.280 nan 0.000 0.524 42 G N 1.514 110.310 108.800 -0.006 0.000 2.273 42 G HA2 -0.211 -12.994 3.960 -27.904 0.000 0.280 42 G HA3 -0.211 -12.994 3.960 -27.904 0.000 0.280 42 G C -0.070 174.754 174.900 -0.126 0.000 1.047 42 G CA 0.411 45.469 45.100 -0.071 0.000 0.869 42 G HN 0.477 nan 8.290 nan 0.000 0.502 43 V N -3.344 116.467 119.914 -0.172 0.000 2.919 43 V HA 0.925 -11.698 4.120 -27.904 0.000 0.316 43 V C 0.028 175.942 176.094 -0.300 0.000 1.077 43 V CA -2.110 60.054 62.300 -0.226 0.000 0.977 43 V CB 1.753 33.337 31.823 -0.398 0.000 1.039 43 V HN 0.259 nan 8.190 nan 0.000 0.441 44 F N 2.747 122.722 119.950 0.043 0.000 2.420 44 F HA 0.778 -11.433 4.527 -27.898 0.000 0.342 44 F C 0.021 175.882 175.800 0.103 0.000 1.113 44 F CA -0.499 57.540 58.000 0.064 0.000 1.059 44 F CB 1.579 40.607 39.000 0.047 0.000 1.128 44 F HN 0.333 nan 8.300 nan 0.000 0.475 45 L N 3.329 124.689 121.223 0.228 0.000 2.354 45 L HA 0.557 -11.845 4.340 -27.904 0.000 0.269 45 L C -0.148 176.840 176.870 0.197 0.000 1.005 45 L CA -1.101 53.832 54.840 0.155 0.000 0.819 45 L CB 1.857 43.904 42.059 -0.020 0.000 1.311 45 L HN 0.781 nan 8.230 nan 0.000 0.423 46 C N 0.124 119.507 119.300 0.138 0.000 2.639 46 C HA 0.250 -12.032 4.460 -27.904 0.000 0.360 46 C C 1.908 176.948 174.990 0.082 0.000 1.351 46 C CA -0.493 58.608 59.018 0.139 0.000 2.408 46 C CB 0.233 28.023 27.740 0.083 0.000 2.517 46 C HN 0.970 nan 8.230 nan 0.000 0.696 47 I N 0.647 121.274 120.570 0.094 0.000 2.226 47 I HA -0.151 -12.723 4.170 -27.904 0.000 0.245 47 I C 2.027 178.015 176.117 -0.215 0.000 1.100 47 I CA 2.079 63.302 61.300 -0.129 0.000 1.374 47 I CB -0.373 37.664 38.000 0.061 0.000 1.057 47 I HN 0.714 nan 8.210 nan 0.000 0.413 48 D N 0.367 120.715 120.400 -0.087 0.000 2.104 48 D HA -0.199 -12.301 4.640 -27.904 0.000 0.194 48 D C 2.307 178.560 176.300 -0.079 0.000 0.994 48 D CA 1.792 55.746 54.000 -0.076 0.000 0.830 48 D CB -0.460 40.324 40.800 -0.026 0.000 0.959 48 D HN 0.459 nan 8.370 nan 0.000 0.452 49 C N 1.002 120.273 119.300 -0.048 0.000 2.435 49 C HA -0.093 -12.376 4.460 -27.904 0.000 0.279 49 C C 3.029 177.980 174.990 -0.064 0.000 1.321 49 C CA 1.066 60.084 59.018 0.000 0.000 1.752 49 C CB -1.013 26.752 27.740 0.042 0.000 1.959 49 C HN 0.437 nan 8.230 nan 0.000 0.500 50 S N 1.562 117.123 115.700 -0.231 0.000 2.370 50 S HA -0.104 -12.377 4.470 -27.904 0.000 0.226 50 S C 2.024 176.455 174.600 -0.282 0.000 1.033 50 S CA 1.882 59.859 58.200 -0.372 0.000 1.011 50 S CB -1.011 61.685 63.200 -0.840 0.000 0.852 50 S HN 0.581 nan 8.310 nan 0.000 0.457 51 G N 1.367 110.006 108.800 -0.269 0.000 2.421 51 G HA2 -0.116 -12.899 3.960 -27.904 0.000 0.216 51 G HA3 -0.116 -12.899 3.960 -27.904 0.000 0.216 51 G C 1.478 176.340 174.900 -0.064 0.000 1.171 51 G CA 0.988 45.985 45.100 -0.172 0.000 0.775 51 G HN 0.491 nan 8.290 nan 0.000 0.543 52 V N 0.582 120.488 119.914 -0.013 0.000 2.282 52 V HA -0.272 -12.895 4.120 -27.904 0.000 0.249 52 V C 2.461 178.581 176.094 0.043 0.000 1.057 52 V CA 2.107 64.427 62.300 0.033 0.000 1.032 52 V CB -0.811 31.057 31.823 0.076 0.000 0.645 52 V HN 0.512 nan 8.190 nan 0.000 0.447 53 H N -0.162 118.856 119.070 -0.088 0.000 2.421 53 H HA -0.112 -12.297 4.556 -27.902 0.000 0.298 53 H C 2.609 177.896 175.328 -0.068 0.000 1.087 53 H CA 1.505 57.492 56.048 -0.102 0.000 1.330 53 H CB 0.074 29.761 29.762 -0.125 0.000 1.388 53 H HN 0.393 nan 8.280 nan 0.000 0.526 54 R N 0.181 120.703 120.500 0.037 0.000 2.105 54 R HA -0.095 -12.497 4.340 -27.904 0.000 0.239 54 R C 2.469 178.773 176.300 0.007 0.000 1.135 54 R CA 1.255 57.357 56.100 0.004 0.000 0.967 54 R CB -0.071 30.204 30.300 -0.042 0.000 0.861 54 R HN 0.086 nan 8.270 nan 0.000 0.442 55 S N 0.771 116.469 115.700 -0.002 0.000 2.453 55 S HA 0.036 -12.236 4.470 -27.904 0.000 0.231 55 S C 1.781 176.384 174.600 0.005 0.000 1.005 55 S CA 0.610 58.811 58.200 0.001 0.000 0.949 55 S CB 0.011 63.209 63.200 -0.003 0.000 0.774 55 S HN 0.218 nan 8.310 nan 0.000 0.510 56 L N 0.808 122.024 121.223 -0.011 0.000 2.141 56 L HA 0.118 -12.284 4.340 -27.904 0.000 0.209 56 L C 1.281 178.176 176.870 0.042 0.000 1.094 56 L CA 0.482 55.320 54.840 -0.005 0.000 0.763 56 L CB -1.011 40.996 42.059 -0.086 0.000 0.908 56 L HN 0.460 nan 8.230 nan 0.000 0.437 57 G N -0.961 107.869 108.800 0.051 0.000 2.692 57 G HA2 -0.211 -12.993 3.960 -27.904 0.000 0.686 57 G HA3 -0.211 -12.993 3.960 -27.904 0.000 0.686 57 G C 0.141 175.108 174.900 0.112 0.000 1.243 57 G CA -0.370 44.778 45.100 0.079 0.000 0.782 57 G HN -0.175 nan 8.290 nan 0.000 0.625 58 V N 1.097 121.087 119.914 0.127 0.000 2.594 58 V HA -0.159 -12.781 4.120 -27.904 0.000 0.253 58 V C 2.336 178.506 176.094 0.128 0.000 1.069 58 V CA 3.158 65.551 62.300 0.156 0.000 1.082 58 V CB -0.596 31.302 31.823 0.126 0.000 0.680 58 V HN 1.056 nan 8.190 nan 0.000 0.469 59 H N -0.702 118.390 119.070 0.037 0.000 2.428 59 H HA 0.010 4.587 4.556 0.034 0.000 0.296 59 H C 1.874 177.242 175.328 0.068 0.000 1.062 59 H CA 2.074 58.138 56.048 0.027 0.000 1.350 59 H CB 0.014 29.789 29.762 0.021 0.000 1.403 59 H HN 0.452 nan 8.280 nan 0.000 0.533 60 L N -1.643 119.603 121.223 0.039 0.000 2.253 60 L HA 0.130 -12.272 4.340 -27.904 0.000 0.205 60 L C 0.309 177.275 176.870 0.161 0.000 1.078 60 L CA 0.531 55.411 54.840 0.067 0.000 0.805 60 L CB 0.332 42.465 42.059 0.124 0.000 0.963 60 L HN 0.121 nan 8.230 nan 0.000 0.459 61 S N -0.743 115.039 115.700 0.136 0.000 2.689 61 S HA 0.321 -11.951 4.470 -27.904 0.000 0.274 61 S C -1.374 173.363 174.600 0.227 0.000 1.176 61 S CA -0.546 57.779 58.200 0.210 0.000 1.014 61 S CB 0.831 64.160 63.200 0.215 0.000 1.071 61 S HN 0.038 nan 8.310 nan 0.000 0.478 62 F N 7.300 127.258 119.950 0.013 0.000 2.350 62 F HA 0.574 -11.640 4.527 -27.901 0.000 0.365 62 F C -0.577 175.216 175.800 -0.012 0.000 1.122 62 F CA -1.366 56.625 58.000 -0.015 0.000 1.139 62 F CB 0.262 39.230 39.000 -0.053 0.000 1.220 62 F HN 0.439 nan 8.300 nan 0.000 0.499 63 I N 6.432 126.848 120.570 -0.256 0.000 2.385 63 I HA 0.463 -12.109 4.170 -27.904 0.000 0.294 63 I C -0.204 175.693 176.117 -0.368 0.000 0.988 63 I CA -0.554 60.624 61.300 -0.203 0.000 1.265 63 I CB 1.636 39.599 38.000 -0.062 0.000 1.388 63 I HN 0.621 nan 8.210 nan 0.000 0.480 64 R N 3.096 123.476 120.500 -0.200 0.000 2.604 64 R HA 0.312 -12.091 4.340 -27.904 0.000 0.270 64 R C -1.000 175.270 176.300 -0.049 0.000 1.052 64 R CA -0.398 55.562 56.100 -0.233 0.000 0.902 64 R CB 1.815 31.649 30.300 -0.776 0.000 1.233 64 R HN 0.680 nan 8.270 nan 0.000 0.455 65 S N 0.618 116.108 115.700 -0.349 0.000 2.564 65 S HA 0.034 -12.238 4.470 -27.904 0.000 0.278 65 S C 1.221 175.644 174.600 -0.296 0.000 1.333 65 S CA 0.258 57.946 58.200 -0.853 0.000 1.048 65 S CB 1.008 63.431 63.200 -1.296 0.000 0.900 65 S HN 0.674 nan 8.310 nan 0.000 0.505 66 T N 1.428 115.677 114.554 -0.507 0.000 3.100 66 T HA 0.237 -12.156 4.350 -27.904 0.000 0.253 66 T C 0.991 175.345 174.700 -0.576 0.000 1.118 66 T CA 0.442 62.030 62.100 -0.854 0.000 1.058 66 T CB -0.100 67.938 68.868 -1.382 0.000 0.953 66 T HN 0.729 nan 8.240 nan 0.000 0.515 67 E N 0.134 120.081 120.200 -0.422 0.000 2.306 67 E HA 0.320 -12.072 4.350 -27.904 0.000 0.201 67 E C 2.403 178.888 176.600 -0.192 0.000 0.874 67 E CA 0.702 56.939 56.400 -0.272 0.000 0.972 67 E CB 0.083 29.623 29.700 -0.266 0.000 0.957 67 E HN 0.480 nan 8.360 nan 0.000 0.492 68 L N 0.585 121.658 121.223 -0.250 0.000 2.477 68 L HA 0.158 -12.245 4.340 -27.904 0.000 0.220 68 L C 0.828 177.643 176.870 -0.092 0.000 1.106 68 L CA 0.812 55.556 54.840 -0.161 0.000 0.851 68 L CB 0.060 42.006 42.059 -0.189 0.000 0.994 68 L HN -0.072 nan 8.230 nan 0.000 0.462 69 D N -1.030 119.327 120.400 -0.071 0.000 2.391 69 D HA 0.409 -11.694 4.640 -27.904 0.000 0.245 69 D C 0.750 177.137 176.300 0.146 0.000 1.069 69 D CA 0.539 54.537 54.000 -0.004 0.000 0.831 69 D CB 2.203 42.954 40.800 -0.082 0.000 1.204 69 D HN 0.240 nan 8.370 nan 0.000 0.503 70 S N 2.237 117.999 115.700 0.104 0.000 2.554 70 S HA 0.082 -12.190 4.470 -27.904 0.000 0.226 70 S C 0.728 175.408 174.600 0.133 0.000 0.980 70 S CA -0.465 57.833 58.200 0.162 0.000 0.939 70 S CB -0.086 63.154 63.200 0.067 0.000 0.832 70 S HN 0.389 nan 8.310 nan 0.000 0.486 71 N N 1.391 120.105 118.700 0.023 0.000 2.471 71 N HA 0.074 -11.928 4.740 -27.904 0.000 0.205 71 N C -1.064 174.390 175.510 -0.093 0.000 1.251 71 N CA 0.135 53.152 53.050 -0.055 0.000 0.843 71 N CB -0.070 38.355 38.487 -0.103 0.000 1.044 71 N HN 0.575 nan 8.380 nan 0.000 0.461 72 W N 2.378 123.644 121.300 -0.056 0.000 2.253 72 W HA 0.056 -12.023 4.660 -27.899 0.000 0.322 72 W C 0.917 177.354 176.519 -0.137 0.000 1.342 72 W CA -0.617 56.692 57.345 -0.060 0.000 1.218 72 W CB 0.199 29.634 29.460 -0.042 0.000 1.205 72 W HN 0.145 nan 8.180 nan 0.000 0.551 73 N N 1.098 119.862 118.700 0.107 0.000 2.478 73 N HA 0.299 -11.703 4.740 -27.904 0.000 0.275 73 N C 0.243 175.787 175.510 0.057 0.000 1.221 73 N CA -0.852 52.207 53.050 0.015 0.000 0.979 73 N CB 0.387 38.934 38.487 0.099 0.000 1.202 73 N HN 0.541 nan 8.380 nan 0.000 0.564 74 W N -1.104 120.294 121.300 0.162 0.000 2.358 74 W HA -0.078 -12.162 4.660 -27.906 0.000 0.303 74 W C 1.825 178.430 176.519 0.145 0.000 1.208 74 W CA 0.257 57.674 57.345 0.121 0.000 1.274 74 W CB -0.406 29.109 29.460 0.092 0.000 1.138 74 W HN 0.567 nan 8.180 nan 0.000 0.515 75 F N 1.646 121.766 119.950 0.283 0.000 2.095 75 F HA -0.314 -12.537 4.527 -27.915 0.000 0.298 75 F C 2.268 178.175 175.800 0.177 0.000 1.104 75 F CA 2.264 60.371 58.000 0.178 0.000 1.232 75 F CB -0.907 38.163 39.000 0.115 0.000 0.987 75 F HN -0.060 nan 8.300 nan 0.000 0.475 76 Q N 0.230 120.063 119.800 0.055 0.000 2.084 76 Q HA -0.184 -12.586 4.340 -27.904 0.000 0.202 76 Q C 2.380 178.496 176.000 0.192 0.000 0.978 76 Q CA 2.047 57.885 55.803 0.058 0.000 0.844 76 Q CB -0.385 28.502 28.738 0.249 0.000 0.898 76 Q HN 0.483 nan 8.270 nan 0.000 0.426 77 L N 0.190 121.542 121.223 0.215 0.000 2.046 77 L HA -0.192 -12.595 4.340 -27.904 0.000 0.208 77 L C 2.445 179.278 176.870 -0.062 0.000 1.077 77 L CA 0.893 55.726 54.840 -0.011 0.000 0.747 77 L CB -0.374 41.643 42.059 -0.069 0.000 0.896 77 L HN 0.171 nan 8.230 nan 0.000 0.432 78 R N -0.407 120.088 120.500 -0.010 0.000 2.120 78 R HA -0.109 -12.511 4.340 -27.904 0.000 0.234 78 R C 2.298 178.520 176.300 -0.131 0.000 1.123 78 R CA 1.255 57.329 56.100 -0.044 0.000 0.975 78 R CB -1.564 28.746 30.300 0.017 0.000 0.866 78 R HN 0.419 nan 8.270 nan 0.000 0.446 79 C N 0.757 119.897 119.300 -0.267 0.000 2.401 79 C HA -0.100 -12.383 4.460 -27.904 0.000 0.276 79 C C 2.755 177.667 174.990 -0.129 0.000 1.233 79 C CA 0.665 59.522 59.018 -0.268 0.000 1.753 79 C CB -0.661 26.838 27.740 -0.402 0.000 2.029 79 C HN 0.394 nan 8.230 nan 0.000 0.478 80 M N 0.084 119.637 119.600 -0.079 0.000 2.159 80 M HA -0.142 -12.405 4.480 -27.904 0.000 0.263 80 M C 2.107 178.415 176.300 0.014 0.000 1.063 80 M CA 1.413 56.688 55.300 -0.042 0.000 1.110 80 M CB -1.591 30.994 32.600 -0.025 0.000 1.374 80 M HN 0.525 nan 8.290 nan 0.000 0.411 81 Q N 0.154 119.938 119.800 -0.028 0.000 2.083 81 Q HA -0.091 -12.493 4.340 -27.904 0.000 0.198 81 Q C 1.963 177.970 176.000 0.013 0.000 0.969 81 Q CA 1.580 57.380 55.803 -0.006 0.000 0.838 81 Q CB 0.175 28.890 28.738 -0.037 0.000 0.900 81 Q HN 0.494 nan 8.270 nan 0.000 0.436 82 V N -2.761 117.147 119.914 -0.010 0.000 3.217 82 V HA 0.164 -12.459 4.120 -27.904 0.000 0.264 82 V C 1.194 177.303 176.094 0.025 0.000 1.135 82 V CA 1.237 63.537 62.300 0.001 0.000 1.142 82 V CB -0.414 31.394 31.823 -0.025 0.000 0.754 82 V HN 0.317 nan 8.190 nan 0.000 0.484 83 G N 0.197 109.014 108.800 0.027 0.000 3.226 83 G HA2 0.548 -12.235 3.960 -27.904 0.000 0.190 83 G HA3 0.548 -12.235 3.960 -27.904 0.000 0.190 83 G C 0.719 175.700 174.900 0.135 0.000 1.988 83 G CA 0.193 45.341 45.100 0.080 0.000 0.859 83 G HN 1.699 nan 8.290 nan 0.000 0.631 84 G N -1.134 107.754 108.800 0.147 0.000 2.690 84 G HA2 -0.144 -12.927 3.960 -27.904 0.000 0.686 84 G HA3 -0.144 -12.927 3.960 -27.904 0.000 0.686 84 G C 0.286 175.275 174.900 0.148 0.000 1.277 84 G CA 0.307 45.540 45.100 0.222 0.000 0.799 84 G HN 0.516 nan 8.290 nan 0.000 0.613 85 N N 0.218 119.031 118.700 0.189 0.000 2.216 85 N HA 0.048 -11.954 4.740 -27.904 0.000 0.183 85 N C 2.745 178.345 175.510 0.150 0.000 1.017 85 N CA 2.186 55.316 53.050 0.134 0.000 0.861 85 N CB -0.458 38.181 38.487 0.254 0.000 0.986 85 N HN 1.057 nan 8.380 nan 0.000 0.428 86 A N 1.394 124.299 122.820 0.141 0.000 1.858 86 A HA -0.156 -12.579 4.320 -27.904 0.000 0.216 86 A C 2.065 179.732 177.584 0.139 0.000 1.190 86 A CA 1.485 53.600 52.037 0.130 0.000 0.617 86 A CB -0.622 18.440 19.000 0.104 0.000 0.827 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 N N 0.407 119.195 118.700 0.147 0.000 2.069 87 N HA -0.144 -12.147 4.740 -27.904 0.000 0.191 87 N C 1.910 177.507 175.510 0.146 0.000 1.031 87 N CA 1.769 54.933 53.050 0.191 0.000 0.852 87 N CB -0.662 37.971 38.487 0.242 0.000 1.018 87 N HN 0.473 nan 8.380 nan 0.000 0.423 88 A N 0.219 123.057 122.820 0.029 0.000 1.877 88 A HA -0.131 -12.554 4.320 -27.904 0.000 0.216 88 A C 2.409 180.037 177.584 0.073 0.000 1.186 88 A CA 2.117 53.999 52.037 -0.258 0.000 0.620 88 A CB -1.160 17.466 19.000 -0.624 0.000 0.822 88 A HN 0.324 nan 8.150 nan 0.000 0.443 89 T N 0.293 114.997 114.554 0.249 0.000 2.684 89 T HA -0.058 -12.451 4.350 -27.904 0.000 0.267 89 T C 2.248 177.068 174.700 0.200 0.000 1.036 89 T CA 1.796 64.058 62.100 0.269 0.000 1.148 89 T CB -0.531 68.466 68.868 0.216 0.000 0.863 89 T HN 0.615 nan 8.240 nan 0.000 0.436 90 A N 0.958 123.885 122.820 0.177 0.000 1.865 90 A HA -0.079 -12.502 4.320 -27.904 0.000 0.217 90 A C 2.053 179.761 177.584 0.207 0.000 1.191 90 A CA 1.639 53.771 52.037 0.159 0.000 0.623 90 A CB -1.136 17.954 19.000 0.151 0.000 0.826 90 A HN 0.493 nan 8.150 nan 0.000 0.444 91 F N -0.735 119.289 119.950 0.123 0.000 2.095 91 F HA -0.177 -12.392 4.527 -27.903 0.000 0.298 91 F C 1.977 177.956 175.800 0.299 0.000 1.104 91 F CA 1.861 59.977 58.000 0.195 0.000 1.232 91 F CB -0.282 38.659 39.000 -0.098 0.000 0.987 91 F HN 0.223 nan 8.300 nan 0.000 0.475 92 F N 1.331 121.401 119.950 0.199 0.000 2.069 92 F HA -0.211 -12.431 4.527 -27.911 0.000 0.298 92 F C 2.721 178.542 175.800 0.036 0.000 1.113 92 F CA 2.121 60.207 58.000 0.142 0.000 1.214 92 F CB -1.130 37.929 39.000 0.097 0.000 0.978 92 F HN -0.028 nan 8.300 nan 0.000 0.474 93 R N 0.333 120.951 120.500 0.197 0.000 2.096 93 R HA -0.186 -12.588 4.340 -27.904 0.000 0.235 93 R C 1.804 178.073 176.300 -0.052 0.000 1.127 93 R CA 1.775 57.908 56.100 0.055 0.000 0.968 93 R CB -1.079 29.243 30.300 0.036 0.000 0.861 93 R HN 0.341 nan 8.270 nan 0.000 0.440 94 Q N 0.044 119.775 119.800 -0.114 0.000 2.364 94 Q HA -0.082 -12.485 4.340 -27.904 0.000 0.207 94 Q C 0.340 175.933 176.000 -0.679 0.000 0.970 94 Q CA 1.149 56.745 55.803 -0.345 0.000 0.888 94 Q CB 0.190 28.707 28.738 -0.367 0.000 0.951 94 Q HN 0.669 nan 8.270 nan 0.000 0.469 95 H N -1.770 117.128 119.070 -0.286 0.000 2.469 95 H HA 0.308 -11.877 4.556 -27.900 0.000 0.286 95 H C 0.626 175.863 175.328 -0.153 0.000 1.106 95 H CA 0.351 56.236 56.048 -0.272 0.000 1.055 95 H CB 0.888 30.384 29.762 -0.444 0.000 1.618 95 H HN 0.295 nan 8.280 nan 0.000 0.559 96 G N 0.155 108.910 108.800 -0.074 0.000 2.141 96 G HA2 -0.287 -13.069 3.960 -27.904 0.000 0.242 96 G HA3 -0.287 -13.069 3.960 -27.904 0.000 0.242 96 G C 0.102 174.990 174.900 -0.020 0.000 0.982 96 G CA 0.050 45.123 45.100 -0.046 0.000 0.662 96 G HN 0.513 nan 8.290 nan 0.000 0.527 97 C N 2.371 121.672 119.300 0.002 0.000 2.264 97 C HA 0.778 -11.505 4.460 -27.904 0.000 0.322 97 C C 1.305 176.338 174.990 0.073 0.000 1.210 97 C CA 0.631 59.667 59.018 0.031 0.000 1.539 97 C CB 0.043 27.793 27.740 0.016 0.000 2.167 97 C HN 0.863 nan 8.230 nan 0.000 0.463 98 T N 2.026 116.593 114.554 0.021 0.000 3.288 98 T HA 0.461 -11.931 4.350 -27.904 0.000 0.293 98 T C 0.430 175.109 174.700 -0.034 0.000 1.008 98 T CA 0.103 62.200 62.100 -0.005 0.000 0.929 98 T CB 0.001 68.861 68.868 -0.014 0.000 1.152 98 T HN 0.973 nan 8.240 nan 0.000 0.517 99 A N 1.564 124.366 122.820 -0.030 0.000 2.462 99 A HA 0.481 -11.941 4.320 -27.904 0.000 0.243 99 A C 1.100 178.636 177.584 -0.080 0.000 1.076 99 A CA -0.511 51.499 52.037 -0.046 0.000 0.773 99 A CB 0.227 19.205 19.000 -0.036 0.000 1.010 99 A HN 0.379 nan 8.150 nan 0.000 0.493 100 N N 0.539 119.198 118.700 -0.068 0.000 2.402 100 N HA -0.023 -12.026 4.740 -27.904 0.000 0.174 100 N C 0.006 175.485 175.510 -0.052 0.000 1.027 100 N CA 0.545 53.548 53.050 -0.078 0.000 0.891 100 N CB -0.197 38.255 38.487 -0.057 0.000 1.016 100 N HN 0.883 nan 8.380 nan 0.000 0.439 101 D N 0.565 120.947 120.400 -0.030 0.000 2.434 101 D HA 0.165 -11.938 4.640 -27.904 0.000 0.252 101 D C 1.086 177.392 176.300 0.011 0.000 1.185 101 D CA -0.029 53.968 54.000 -0.005 0.000 0.886 101 D CB 0.935 41.734 40.800 -0.002 0.000 1.148 101 D HN 0.188 nan 8.370 nan 0.000 0.483 102 A N 4.671 127.525 122.820 0.056 0.000 1.908 102 A HA -0.250 -12.672 4.320 -27.904 0.000 0.218 102 A C 2.067 179.745 177.584 0.156 0.000 1.181 102 A CA 1.182 53.311 52.037 0.152 0.000 0.627 102 A CB -0.459 18.616 19.000 0.126 0.000 0.818 102 A HN 0.709 nan 8.150 nan 0.000 0.445 103 N N -0.437 118.311 118.700 0.081 0.000 2.120 103 N HA -0.105 -12.108 4.740 -27.904 0.000 0.188 103 N C 1.738 177.288 175.510 0.066 0.000 1.024 103 N CA 1.966 55.060 53.050 0.074 0.000 0.852 103 N CB -0.538 37.976 38.487 0.046 0.000 1.003 103 N HN 0.518 nan 8.380 nan 0.000 0.424 104 T N 0.754 115.328 114.554 0.034 0.000 2.812 104 T HA -0.066 -12.459 4.350 -27.904 0.000 0.264 104 T C 1.909 176.602 174.700 -0.013 0.000 1.042 104 T CA 0.909 63.016 62.100 0.012 0.000 1.140 104 T CB 0.124 68.991 68.868 -0.001 0.000 0.870 104 T HN 0.297 nan 8.240 nan 0.000 0.445 105 K N 0.084 120.448 120.400 -0.060 0.000 2.057 105 K HA -0.102 -12.524 4.320 -27.904 0.000 0.207 105 K C 1.588 178.038 176.600 -0.250 0.000 1.049 105 K CA 1.424 57.600 56.287 -0.184 0.000 0.931 105 K CB -0.167 32.125 32.500 -0.347 0.000 0.714 105 K HN 0.362 nan 8.250 nan 0.000 0.440 106 Y N 0.389 120.724 120.300 0.058 0.000 2.511 106 Y HA 0.120 -12.078 4.550 -27.913 0.000 0.279 106 Y C 1.307 177.251 175.900 0.074 0.000 1.157 106 Y CA 0.278 58.408 58.100 0.050 0.000 1.300 106 Y CB 0.323 38.766 38.460 -0.028 0.000 1.052 106 Y HN 0.153 nan 8.280 nan 0.000 0.529 107 N N -0.045 118.736 118.700 0.135 0.000 2.280 107 N HA 0.008 -11.995 4.740 -27.904 0.000 0.192 107 N C 0.440 175.982 175.510 0.054 0.000 1.109 107 N CA 0.320 53.432 53.050 0.102 0.000 0.855 107 N CB 0.174 38.713 38.487 0.086 0.000 0.974 107 N HN 0.206 nan 8.380 nan 0.000 0.482 108 S N 0.634 116.341 115.700 0.012 0.000 2.576 108 S HA 0.059 -12.214 4.470 -27.904 0.000 0.272 108 S C 1.459 176.044 174.600 -0.025 0.000 1.352 108 S CA -0.560 57.624 58.200 -0.027 0.000 1.021 108 S CB 1.784 64.935 63.200 -0.081 0.000 0.887 108 S HN 0.307 nan 8.310 nan 0.000 0.542 109 R N 1.481 121.971 120.500 -0.016 0.000 2.091 109 R HA -0.146 -12.549 4.340 -27.904 0.000 0.238 109 R C 2.195 178.489 176.300 -0.010 0.000 1.136 109 R CA 1.647 57.750 56.100 0.005 0.000 0.959 109 R CB -1.193 29.117 30.300 0.017 0.000 0.856 109 R HN 0.828 nan 8.270 nan 0.000 0.437 110 A N 1.058 123.827 122.820 -0.085 0.000 1.883 110 A HA -0.116 -12.538 4.320 -27.904 0.000 0.217 110 A C 2.465 179.880 177.584 -0.281 0.000 1.186 110 A CA 1.827 53.771 52.037 -0.154 0.000 0.624 110 A CB -0.887 17.907 19.000 -0.343 0.000 0.822 110 A HN 0.595 nan 8.150 nan 0.000 0.444 111 A N -0.814 121.753 122.820 -0.423 0.000 1.933 111 A HA -0.203 -12.626 4.320 -27.904 0.000 0.218 111 A C 2.121 179.833 177.584 0.213 0.000 1.175 111 A CA 1.680 53.632 52.037 -0.142 0.000 0.628 111 A CB -0.555 18.461 19.000 0.026 0.000 0.814 111 A HN 0.674 nan 8.150 nan 0.000 0.444 112 Q N -0.895 118.974 119.800 0.115 0.000 2.084 112 Q HA -0.103 -12.505 4.340 -27.904 0.000 0.202 112 Q C 2.220 178.276 176.000 0.093 0.000 0.978 112 Q CA 1.710 57.582 55.803 0.115 0.000 0.844 112 Q CB -0.284 28.501 28.738 0.080 0.000 0.898 112 Q HN 0.701 nan 8.270 nan 0.000 0.426 113 M N -0.971 118.690 119.600 0.102 0.000 2.175 113 M HA -0.167 -12.430 4.480 -27.904 0.000 0.264 113 M C 1.926 178.227 176.300 0.003 0.000 1.063 113 M CA 1.244 56.608 55.300 0.107 0.000 1.119 113 M CB -0.280 32.444 32.600 0.208 0.000 1.377 113 M HN 0.210 nan 8.290 nan 0.000 0.415 114 Y N 1.318 121.488 120.300 -0.216 0.000 2.242 114 Y HA -0.129 -12.325 4.550 -27.909 0.000 0.291 114 Y C 2.387 178.190 175.900 -0.163 0.000 1.137 114 Y CA 1.510 59.318 58.100 -0.488 0.000 1.181 114 Y CB -0.243 38.011 38.460 -0.344 0.000 0.989 114 Y HN 0.073 nan 8.280 nan 0.000 0.527 115 R N 0.153 120.657 120.500 0.006 0.000 2.096 115 R HA -0.232 -12.634 4.340 -27.904 0.000 0.240 115 R C 2.124 178.309 176.300 -0.192 0.000 1.139 115 R CA 2.133 58.131 56.100 -0.171 0.000 0.952 115 R CB -0.442 29.798 30.300 -0.100 0.000 0.854 115 R HN 0.492 nan 8.270 nan 0.000 0.436 116 E N 0.435 120.562 120.200 -0.121 0.000 2.051 116 E HA -0.217 -12.610 4.350 -27.904 0.000 0.192 116 E C 2.041 178.562 176.600 -0.132 0.000 0.991 116 E CA 1.128 57.473 56.400 -0.091 0.000 0.799 116 E CB -0.050 29.627 29.700 -0.038 0.000 0.748 116 E HN 0.236 nan 8.360 nan 0.000 0.449 117 K N 0.765 121.034 120.400 -0.217 0.000 2.009 117 K HA -0.185 -12.607 4.320 -27.904 0.000 0.210 117 K C 2.134 178.554 176.600 -0.299 0.000 1.049 117 K CA 1.264 57.398 56.287 -0.255 0.000 0.929 117 K CB -0.029 32.245 32.500 -0.377 0.000 0.714 117 K HN 0.017 nan 8.250 nan 0.000 0.440 118 I N 1.489 121.771 120.570 -0.480 0.000 2.163 118 I HA -0.290 -12.862 4.170 -27.904 0.000 0.243 118 I C 2.375 178.402 176.117 -0.150 0.000 1.085 118 I CA 1.542 62.611 61.300 -0.384 0.000 1.347 118 I CB -1.019 36.693 38.000 -0.480 0.000 1.044 118 I HN 0.298 nan 8.210 nan 0.000 0.408 119 R N 0.105 120.569 120.500 -0.059 0.000 2.091 119 R HA -0.189 -12.592 4.340 -27.904 0.000 0.238 119 R C 2.428 178.808 176.300 0.132 0.000 1.136 119 R CA 1.695 57.885 56.100 0.151 0.000 0.959 119 R CB -0.435 29.916 30.300 0.085 0.000 0.856 119 R HN 0.407 nan 8.270 nan 0.000 0.437 120 Q N 0.656 120.469 119.800 0.022 0.000 2.020 120 Q HA -0.059 -12.461 4.340 -27.904 0.000 0.202 120 Q C 2.368 178.389 176.000 0.035 0.000 0.982 120 Q CA 1.261 57.077 55.803 0.021 0.000 0.838 120 Q CB -0.509 28.225 28.738 -0.006 0.000 0.899 120 Q HN 0.450 nan 8.270 nan 0.000 0.423 121 L N -0.168 121.055 121.223 0.000 0.000 2.046 121 L HA -0.066 -12.468 4.340 -27.904 0.000 0.208 121 L C 2.687 179.573 176.870 0.027 0.000 1.077 121 L CA 1.433 56.273 54.840 0.001 0.000 0.747 121 L CB -1.055 40.982 42.059 -0.038 0.000 0.896 121 L HN 0.509 nan 8.230 nan 0.000 0.432 122 G N -1.128 107.691 108.800 0.033 0.000 2.418 122 G HA2 -0.301 -13.083 3.960 -27.904 0.000 0.217 122 G HA3 -0.301 -13.083 3.960 -27.904 0.000 0.217 122 G C 1.822 176.883 174.900 0.268 0.000 1.158 122 G CA 1.068 46.198 45.100 0.051 0.000 0.771 122 G HN 0.346 nan 8.290 nan 0.000 0.545 123 S N 0.705 116.610 115.700 0.342 0.000 2.355 123 S HA 0.061 -12.212 4.470 -27.904 0.000 0.222 123 S C 2.749 177.415 174.600 0.111 0.000 1.031 123 S CA 1.515 59.848 58.200 0.221 0.000 0.993 123 S CB -0.509 62.743 63.200 0.087 0.000 0.859 123 S HN 0.554 nan 8.310 nan 0.000 0.453 124 A N 0.927 123.791 122.820 0.074 0.000 2.076 124 A HA 0.127 -12.296 4.320 -27.904 0.000 0.220 124 A C 2.243 179.847 177.584 0.033 0.000 1.160 124 A CA 1.789 53.850 52.037 0.040 0.000 0.653 124 A CB -0.980 18.037 19.000 0.029 0.000 0.801 124 A HN 0.726 nan 8.150 nan 0.000 0.455 125 A N -0.773 122.074 122.820 0.046 0.000 2.119 125 A HA 0.361 -12.062 4.320 -27.904 0.000 0.216 125 A C 0.976 178.569 177.584 0.014 0.000 1.152 125 A CA -0.010 52.042 52.037 0.024 0.000 0.708 125 A CB -0.336 18.677 19.000 0.022 0.000 0.805 125 A HN 0.447 nan 8.150 nan 0.000 0.460 126 L N 0.168 121.416 121.223 0.042 0.000 2.439 126 L HA 0.393 -12.009 4.340 -27.904 0.000 0.269 126 L C 1.081 177.926 176.870 -0.041 0.000 1.179 126 L CA -0.480 54.367 54.840 0.012 0.000 0.828 126 L CB 0.593 42.693 42.059 0.067 0.000 1.106 126 L HN 0.303 nan 8.230 nan 0.000 0.467 127 A N 0.000 122.758 122.820 -0.103 0.000 2.254 127 A HA 0.000 -12.423 4.320 -27.904 0.000 0.244 127 A CA 0.000 51.971 52.037 -0.109 0.000 0.836 127 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486