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 2ice_1_T DATA FIRST_RESID 0 DATA SEQUENCE GRPILEVPES VTGPWKGDVN LPcTYDPLQG YTQVLVKWLV QRGSDPVTIF DATA SEQUENCE LRDSSGDHIQ QAKYQGRLHV SHKVPGDVSL QLSTLEMDDR SHYTcEVTWQ DATA SEQUENCE TPDGNQVVRD KITELRVQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.109 45.100 0.015 0.000 0.502 1 R N -0.120 120.325 120.500 -0.091 0.000 2.854 1 R HA 0.676 5.016 4.340 0.000 0.000 0.271 1 R C -2.565 173.436 176.300 -0.499 0.000 0.994 1 R CA -1.343 54.562 56.100 -0.325 0.000 0.945 1 R CB 1.672 31.829 30.300 -0.239 0.000 1.194 1 R HN 0.395 nan 8.270 nan 0.000 0.476 2 P HA 0.168 nan 4.420 nan 0.000 0.271 2 P C -0.818 176.209 177.300 -0.455 0.000 1.233 2 P CA -0.072 62.554 63.100 -0.791 0.000 0.789 2 P CB 0.512 31.276 31.700 -1.560 0.000 0.951 3 I N 0.466 120.904 120.570 -0.221 0.000 2.569 3 I HA 0.253 4.423 4.170 0.000 0.000 0.290 3 I C -0.531 175.617 176.117 0.052 0.000 1.088 3 I CA -0.564 60.695 61.300 -0.069 0.000 1.047 3 I CB 1.507 39.479 38.000 -0.046 0.000 1.237 3 I HN 0.075 nan 8.210 nan 0.000 0.421 4 L N 5.290 126.555 121.223 0.070 0.000 2.334 4 L HA 0.447 4.787 4.340 0.000 0.000 0.277 4 L C -0.090 176.832 176.870 0.087 0.000 1.075 4 L CA -0.374 54.534 54.840 0.113 0.000 0.804 4 L CB 1.420 43.522 42.059 0.071 0.000 1.174 4 L HN 0.578 nan 8.230 nan 0.000 0.438 5 E N 2.909 123.174 120.200 0.109 0.000 2.145 5 E HA 0.530 4.880 4.350 0.000 0.000 0.262 5 E C -1.727 174.928 176.600 0.090 0.000 0.883 5 E CA -0.488 55.963 56.400 0.086 0.000 0.748 5 E CB 1.570 31.318 29.700 0.081 0.000 1.140 5 E HN 0.284 nan 8.360 nan 0.000 0.417 6 V N 5.946 125.907 119.914 0.077 0.000 2.623 6 V HA 0.400 4.520 4.120 0.000 0.000 0.304 6 V C -2.199 173.942 176.094 0.079 0.000 1.054 6 V CA -1.786 60.569 62.300 0.092 0.000 0.882 6 V CB 1.862 33.738 31.823 0.089 0.000 1.002 6 V HN 0.798 nan 8.190 nan 0.000 0.424 7 P HA 0.117 nan 4.420 nan 0.000 0.267 7 P C 0.863 178.202 177.300 0.065 0.000 1.200 7 P CA 0.063 63.200 63.100 0.062 0.000 0.772 7 P CB 0.815 32.548 31.700 0.055 0.000 0.855 8 E N 0.826 121.057 120.200 0.053 0.000 2.118 8 E HA -0.124 4.226 4.350 0.000 0.000 0.195 8 E C 0.262 176.891 176.600 0.049 0.000 0.992 8 E CA 0.914 57.347 56.400 0.055 0.000 0.804 8 E CB 0.202 29.929 29.700 0.045 0.000 0.741 8 E HN 0.426 nan 8.360 nan 0.000 0.458 9 S N -1.090 114.632 115.700 0.036 0.000 2.579 9 S HA 0.530 5.000 4.470 0.000 0.000 0.272 9 S C -1.293 173.318 174.600 0.018 0.000 1.141 9 S CA -0.911 57.300 58.200 0.018 0.000 0.843 9 S CB 2.096 65.301 63.200 0.008 0.000 1.122 9 S HN -0.054 nan 8.310 nan 0.000 0.468 10 V N 2.132 122.050 119.914 0.005 0.000 2.925 10 V HA 0.710 4.830 4.120 0.000 0.000 0.311 10 V C -0.543 175.544 176.094 -0.011 0.000 1.104 10 V CA -0.594 61.704 62.300 -0.004 0.000 0.954 10 V CB 2.271 34.085 31.823 -0.016 0.000 1.022 10 V HN 1.000 nan 8.190 nan 0.000 0.427 11 T N 2.016 116.565 114.554 -0.009 0.000 2.876 11 T HA 0.806 5.156 4.350 0.000 0.000 0.289 11 T C -0.051 174.648 174.700 -0.002 0.000 1.014 11 T CA -0.485 61.614 62.100 -0.003 0.000 0.986 11 T CB 1.875 70.746 68.868 0.004 0.000 1.021 11 T HN 1.134 nan 8.240 nan 0.000 0.458 12 G N 2.534 111.339 108.800 0.008 0.000 2.667 12 G HA2 0.702 4.662 3.960 0.000 0.000 0.298 12 G HA3 0.702 4.662 3.960 0.000 0.000 0.298 12 G C -3.189 171.742 174.900 0.051 0.000 1.377 12 G CA -1.704 43.406 45.100 0.016 0.000 0.964 12 G HN 0.428 nan 8.290 nan 0.000 0.493 13 P HA 0.058 nan 4.420 nan 0.000 0.271 13 P C -0.258 177.132 177.300 0.150 0.000 1.226 13 P CA -0.371 62.783 63.100 0.090 0.000 0.765 13 P CB 0.870 32.599 31.700 0.047 0.000 0.835 14 W N 6.259 127.553 121.300 -0.010 0.000 2.293 14 W HA -0.058 4.602 4.660 0.000 0.000 0.342 14 W C 1.190 177.703 176.519 -0.010 0.000 1.274 14 W CA 0.480 57.821 57.345 -0.008 0.000 1.290 14 W CB -0.164 29.294 29.460 -0.005 0.000 1.176 14 W HN 0.654 nan 8.180 nan 0.000 0.570 15 K N 1.294 121.495 120.400 -0.330 0.000 3.548 15 K HA -0.231 4.089 4.320 0.000 0.000 0.310 15 K C 0.758 177.256 176.600 -0.170 0.000 1.282 15 K CA 1.272 57.321 56.287 -0.396 0.000 1.008 15 K CB -1.659 30.459 32.500 -0.636 0.000 1.265 15 K HN 0.692 nan 8.250 nan 0.000 0.430 16 G N 0.343 109.099 108.800 -0.075 0.000 2.736 16 G HA2 0.425 4.385 3.960 0.000 0.000 0.229 16 G HA3 0.425 4.385 3.960 0.000 0.000 0.229 16 G C -0.594 174.289 174.900 -0.028 0.000 1.380 16 G CA -0.362 44.711 45.100 -0.045 0.000 1.040 16 G HN 0.022 nan 8.290 nan 0.000 0.568 17 D N -1.346 119.038 120.400 -0.027 0.000 2.326 17 D HA 0.629 5.269 4.640 0.000 0.000 0.251 17 D C -0.577 175.702 176.300 -0.034 0.000 1.023 17 D CA -0.251 53.730 54.000 -0.031 0.000 0.966 17 D CB 2.291 43.071 40.800 -0.034 0.000 1.156 17 D HN 0.220 nan 8.370 nan 0.000 0.494 18 V N 0.573 120.454 119.914 -0.055 0.000 3.178 18 V HA 0.469 4.589 4.120 0.000 0.000 0.302 18 V C -1.709 174.323 176.094 -0.104 0.000 1.262 18 V CA -0.694 61.564 62.300 -0.071 0.000 1.030 18 V CB 2.651 34.427 31.823 -0.078 0.000 1.074 18 V HN 0.621 nan 8.190 nan 0.000 0.438 19 N N 3.239 121.881 118.700 -0.097 0.000 2.346 19 N HA 0.621 5.361 4.740 0.000 0.000 0.289 19 N C -1.531 173.912 175.510 -0.113 0.000 1.027 19 N CA -0.523 52.460 53.050 -0.113 0.000 0.864 19 N CB 1.572 40.017 38.487 -0.070 0.000 1.370 19 N HN 0.642 nan 8.380 nan 0.000 0.481 20 L N 4.068 125.189 121.223 -0.170 0.000 2.264 20 L HA 0.533 4.873 4.340 0.000 0.000 0.287 20 L C -2.195 174.697 176.870 0.037 0.000 1.039 20 L CA -1.927 52.856 54.840 -0.094 0.000 0.829 20 L CB 1.226 43.155 42.059 -0.216 0.000 1.211 20 L HN 0.399 nan 8.230 nan 0.000 0.427 21 P HA 0.097 nan 4.420 nan 0.000 0.276 21 P C -0.758 176.671 177.300 0.215 0.000 1.235 21 P CA -0.378 62.796 63.100 0.124 0.000 0.772 21 P CB 1.026 32.775 31.700 0.080 0.000 0.871 22 c N 4.102 122.849 118.600 0.246 0.000 2.781 22 c HA 0.598 5.168 4.570 0.000 0.000 0.348 22 c C -0.556 173.666 174.090 0.219 0.000 1.051 22 c CA 0.065 56.536 56.329 0.237 0.000 1.347 22 c CB -0.579 42.104 42.510 0.289 0.000 1.846 22 c HN 0.759 nan 8.230 nan 0.000 0.473 23 T N 2.548 117.218 114.554 0.193 0.000 2.907 23 T HA 0.831 5.181 4.350 0.000 0.000 0.292 23 T C -0.977 173.893 174.700 0.282 0.000 1.043 23 T CA -0.518 61.702 62.100 0.200 0.000 1.003 23 T CB 1.752 70.682 68.868 0.103 0.000 1.084 23 T HN 1.083 nan 8.240 nan 0.000 0.483 24 Y N -1.146 119.218 120.300 0.106 0.000 2.534 24 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 24 Y C -1.283 174.659 175.900 0.070 0.000 1.031 24 Y CA -1.294 56.864 58.100 0.098 0.000 1.022 24 Y CB 1.365 39.933 38.460 0.180 0.000 1.292 24 Y HN 0.483 nan 8.280 nan 0.000 0.459 25 D N 5.322 125.752 120.400 0.051 0.000 2.325 25 D HA 0.240 4.880 4.640 0.000 0.000 0.251 25 D C -2.297 174.004 176.300 0.002 0.000 1.196 25 D CA -0.810 53.167 54.000 -0.038 0.000 0.866 25 D CB 1.451 42.249 40.800 -0.005 0.000 1.101 25 D HN 0.451 nan 8.370 nan 0.000 0.476 26 P HA 0.151 nan 4.420 nan 0.000 0.269 26 P C -0.384 176.953 177.300 0.063 0.000 1.217 26 P CA -0.019 63.109 63.100 0.048 0.000 0.783 26 P CB 0.805 32.508 31.700 0.004 0.000 0.898 27 L N 0.250 121.538 121.223 0.108 0.000 2.415 27 L HA 0.347 4.687 4.340 0.000 0.000 0.256 27 L C 0.179 177.145 176.870 0.159 0.000 1.010 27 L CA -1.033 53.884 54.840 0.129 0.000 0.826 27 L CB 1.960 44.118 42.059 0.166 0.000 1.405 27 L HN 0.293 nan 8.230 nan 0.000 0.410 28 Q N 0.275 120.126 119.800 0.084 0.000 2.361 28 Q HA 0.243 4.583 4.340 0.000 0.000 0.276 28 Q C 0.925 176.852 176.000 -0.122 0.000 1.022 28 Q CA 1.282 57.090 55.803 0.007 0.000 0.898 28 Q CB 0.695 29.423 28.738 -0.016 0.000 1.246 28 Q HN 0.900 nan 8.270 nan 0.000 0.410 29 G N 2.583 111.290 108.800 -0.156 0.000 2.153 29 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 29 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 29 G C -0.435 174.169 174.900 -0.493 0.000 0.994 29 G CA 0.131 45.035 45.100 -0.326 0.000 0.698 29 G HN 0.686 nan 8.290 nan 0.000 0.521 30 Y N 1.138 121.451 120.300 0.022 0.000 2.584 30 Y HA 0.398 4.948 4.550 0.000 0.000 0.358 30 Y C 0.780 176.824 175.900 0.241 0.000 1.028 30 Y CA -0.685 57.441 58.100 0.042 0.000 1.148 30 Y CB 0.891 39.212 38.460 -0.233 0.000 1.126 30 Y HN 0.120 nan 8.280 nan 0.000 0.658 31 T N 1.606 116.375 114.554 0.359 0.000 2.870 31 T HA -0.019 4.331 4.350 0.000 0.000 0.300 31 T C 0.032 174.989 174.700 0.428 0.000 0.989 31 T CA -0.264 62.035 62.100 0.332 0.000 1.139 31 T CB 0.820 69.800 68.868 0.186 0.000 0.920 31 T HN 0.492 nan 8.240 nan 0.000 0.537 32 Q N 2.401 122.424 119.800 0.371 0.000 2.296 32 Q HA 0.300 4.640 4.340 0.000 0.000 0.262 32 Q C 0.654 176.672 176.000 0.030 0.000 0.981 32 Q CA -0.418 55.439 55.803 0.090 0.000 0.905 32 Q CB 0.595 29.409 28.738 0.126 0.000 1.186 32 Q HN 0.695 nan 8.270 nan 0.000 0.399 33 V N 2.144 122.020 119.914 -0.064 0.000 3.548 33 V HA 0.405 4.525 4.120 0.000 0.000 0.279 33 V C -0.380 175.672 176.094 -0.070 0.000 1.446 33 V CA -0.250 62.031 62.300 -0.031 0.000 1.023 33 V CB 0.755 32.576 31.823 -0.004 0.000 0.820 33 V HN 0.529 nan 8.190 nan 0.000 0.438 34 L N 0.752 121.889 121.223 -0.144 0.000 2.565 34 L HA 0.785 5.125 4.340 0.000 0.000 0.261 34 L C -1.314 175.447 176.870 -0.180 0.000 0.932 34 L CA -0.304 54.454 54.840 -0.137 0.000 0.878 34 L CB 2.253 44.230 42.059 -0.135 0.000 1.333 34 L HN -0.061 nan 8.230 nan 0.000 0.409 35 V N 3.997 123.861 119.914 -0.082 0.000 2.628 35 V HA 0.676 4.796 4.120 0.000 0.000 0.306 35 V C -0.514 175.589 176.094 0.016 0.000 1.045 35 V CA -0.726 61.553 62.300 -0.035 0.000 0.905 35 V CB 1.984 33.900 31.823 0.154 0.000 0.997 35 V HN 0.743 nan 8.190 nan 0.000 0.436 36 K N 2.729 123.104 120.400 -0.041 0.000 2.535 36 K HA 0.477 4.797 4.320 0.000 0.000 0.250 36 K C -2.188 174.389 176.600 -0.037 0.000 0.948 36 K CA -0.505 55.786 56.287 0.007 0.000 0.796 36 K CB 1.768 34.221 32.500 -0.078 0.000 1.216 36 K HN 0.647 nan 8.250 nan 0.000 0.432 37 W N 5.042 126.441 121.300 0.164 0.000 2.529 37 W HA 0.472 5.132 4.660 0.000 0.000 0.321 37 W C -0.996 175.563 176.519 0.067 0.000 1.047 37 W CA -0.624 56.795 57.345 0.124 0.000 1.216 37 W CB 1.172 30.717 29.460 0.142 0.000 1.357 37 W HN 0.279 nan 8.180 nan 0.000 0.489 38 L N 3.630 125.015 121.223 0.271 0.000 2.333 38 L HA 0.727 5.067 4.340 0.000 0.000 0.269 38 L C -0.504 176.422 176.870 0.094 0.000 1.010 38 L CA -1.156 53.762 54.840 0.131 0.000 0.818 38 L CB 1.569 43.655 42.059 0.046 0.000 1.306 38 L HN 0.146 nan 8.230 nan 0.000 0.430 39 V N 1.543 121.427 119.914 -0.049 0.000 2.495 39 V HA 0.429 4.549 4.120 0.000 0.000 0.298 39 V C -0.462 175.544 176.094 -0.147 0.000 1.031 39 V CA -0.560 61.572 62.300 -0.280 0.000 0.871 39 V CB 1.872 33.434 31.823 -0.435 0.000 0.988 39 V HN 0.853 nan 8.190 nan 0.000 0.432 40 Q N 4.769 124.484 119.800 -0.142 0.000 2.431 40 Q HA 0.219 4.559 4.340 0.000 0.000 0.234 40 Q C 0.425 176.397 176.000 -0.046 0.000 1.203 40 Q CA 0.453 56.220 55.803 -0.059 0.000 0.902 40 Q CB -0.162 28.561 28.738 -0.026 0.000 1.455 40 Q HN 0.644 nan 8.270 nan 0.000 0.515 41 R N 3.177 123.660 120.500 -0.029 0.000 3.206 41 R HA 0.121 4.461 4.340 0.000 0.000 0.209 41 R C 1.107 177.404 176.300 -0.005 0.000 1.632 41 R CA 0.889 56.985 56.100 -0.006 0.000 1.234 41 R CB -0.829 29.477 30.300 0.010 0.000 1.270 41 R HN 0.950 nan 8.270 nan 0.000 0.665 42 G N 0.930 109.728 108.800 -0.002 0.000 4.637 42 G HA2 -0.526 3.434 3.960 0.000 0.000 0.359 42 G HA3 -0.526 3.434 3.960 0.000 0.000 0.359 42 G C 1.064 175.950 174.900 -0.023 0.000 1.577 42 G CA 0.927 46.023 45.100 -0.005 0.000 1.463 42 G HN 0.564 nan 8.290 nan 0.000 0.849 43 S N 1.199 116.888 115.700 -0.018 0.000 2.398 43 S HA 0.106 4.576 4.470 0.000 0.000 0.220 43 S C 0.687 175.267 174.600 -0.032 0.000 1.038 43 S CA 2.714 60.901 58.200 -0.023 0.000 1.080 43 S CB -0.490 62.701 63.200 -0.015 0.000 1.039 43 S HN 1.849 nan 8.310 nan 0.000 0.419 44 D N -1.611 118.773 120.400 -0.027 0.000 3.020 44 D HA 0.342 4.982 4.640 0.000 0.000 0.268 44 D C -3.370 172.917 176.300 -0.021 0.000 1.078 44 D CA -1.070 52.912 54.000 -0.030 0.000 0.725 44 D CB 0.040 40.822 40.800 -0.030 0.000 1.639 44 D HN 0.260 nan 8.370 nan 0.000 0.455 45 P HA 0.827 nan 4.420 nan 0.000 0.285 45 P C -1.074 176.221 177.300 -0.009 0.000 1.280 45 P CA -0.846 62.243 63.100 -0.019 0.000 0.862 45 P CB 1.687 33.375 31.700 -0.019 0.000 1.153 46 V N -0.284 119.629 119.914 -0.002 0.000 3.023 46 V HA 0.309 4.429 4.120 0.000 0.000 0.294 46 V C -0.796 175.316 176.094 0.030 0.000 1.324 46 V CA -0.368 61.941 62.300 0.013 0.000 0.979 46 V CB 2.500 34.336 31.823 0.022 0.000 1.093 46 V HN 0.532 nan 8.190 nan 0.000 0.434 47 T N 4.683 119.259 114.554 0.037 0.000 2.772 47 T HA 0.495 4.845 4.350 0.000 0.000 0.288 47 T C 0.935 175.673 174.700 0.062 0.000 0.994 47 T CA -0.094 62.031 62.100 0.042 0.000 0.951 47 T CB 0.689 69.565 68.868 0.014 0.000 0.933 47 T HN 0.635 nan 8.240 nan 0.000 0.447 48 I N 0.998 121.622 120.570 0.090 0.000 3.039 48 I HA 0.550 4.720 4.170 0.000 0.000 0.270 48 I C 0.301 176.503 176.117 0.142 0.000 1.150 48 I CA 0.034 61.367 61.300 0.055 0.000 1.448 48 I CB 0.245 38.135 38.000 -0.184 0.000 1.197 48 I HN 0.397 nan 8.210 nan 0.000 0.450 49 F N 1.680 121.669 119.950 0.065 0.000 2.575 49 F HA 0.801 5.328 4.527 0.000 0.000 0.330 49 F C -1.316 174.556 175.800 0.121 0.000 1.056 49 F CA -1.380 56.679 58.000 0.098 0.000 0.964 49 F CB 1.976 41.054 39.000 0.130 0.000 1.258 49 F HN -0.147 nan 8.300 nan 0.000 0.484 50 L N 4.564 125.172 121.223 -1.025 0.000 2.737 50 L HA 0.397 4.737 4.340 0.000 0.000 0.261 50 L C -1.297 175.135 176.870 -0.729 0.000 0.949 50 L CA -0.321 54.162 54.840 -0.594 0.000 0.952 50 L CB 1.659 43.547 42.059 -0.286 0.000 1.337 50 L HN 0.732 nan 8.230 nan 0.000 0.430 51 R N 2.913 123.168 120.500 -0.408 0.000 2.393 51 R HA 0.732 5.072 4.340 0.000 0.000 0.315 51 R C -1.435 174.844 176.300 -0.035 0.000 0.952 51 R CA -0.309 55.707 56.100 -0.140 0.000 0.842 51 R CB 1.312 31.686 30.300 0.123 0.000 1.163 51 R HN 0.731 nan 8.270 nan 0.000 0.450 52 D N 1.536 121.938 120.400 0.003 0.000 2.752 52 D HA 0.129 4.769 4.640 0.000 0.000 0.313 52 D C 0.641 176.960 176.300 0.032 0.000 1.225 52 D CA -0.386 53.615 54.000 0.003 0.000 0.976 52 D CB 0.468 41.248 40.800 -0.033 0.000 1.443 52 D HN 0.322 nan 8.370 nan 0.000 0.515 53 S N 0.007 115.721 115.700 0.024 0.000 2.408 53 S HA -0.344 4.126 4.470 0.000 0.000 0.241 53 S C 1.910 176.536 174.600 0.043 0.000 1.080 53 S CA 2.521 60.741 58.200 0.033 0.000 1.109 53 S CB -1.448 61.765 63.200 0.023 0.000 0.966 53 S HN 0.745 nan 8.310 nan 0.000 0.449 54 S N 1.646 117.380 115.700 0.056 0.000 2.368 54 S HA 0.389 4.859 4.470 0.000 0.000 0.224 54 S C 1.258 175.903 174.600 0.074 0.000 1.029 54 S CA 0.806 59.057 58.200 0.085 0.000 0.988 54 S CB -0.872 62.411 63.200 0.139 0.000 0.838 54 S HN 1.458 nan 8.310 nan 0.000 0.462 55 G N 0.283 109.129 108.800 0.077 0.000 2.334 55 G HA2 0.286 4.246 3.960 0.000 0.000 0.249 55 G HA3 0.286 4.246 3.960 0.000 0.000 0.249 55 G C -2.306 172.556 174.900 -0.064 0.000 1.327 55 G CA -0.359 44.732 45.100 -0.015 0.000 0.979 55 G HN 0.266 nan 8.290 nan 0.000 0.471 56 D N 0.728 121.009 120.400 -0.198 0.000 2.193 56 D HA 0.716 5.356 4.640 0.000 0.000 0.249 56 D C -0.424 175.567 176.300 -0.516 0.000 1.034 56 D CA 0.127 53.994 54.000 -0.222 0.000 0.902 56 D CB 0.893 41.734 40.800 0.068 0.000 1.182 56 D HN 0.407 nan 8.370 nan 0.000 0.436 57 H N 1.253 120.119 119.070 -0.340 0.000 3.096 57 H HA 0.329 4.885 4.556 0.000 0.000 0.335 57 H C -0.608 174.626 175.328 -0.157 0.000 0.990 57 H CA -0.398 55.520 56.048 -0.216 0.000 1.393 57 H CB 1.051 30.679 29.762 -0.223 0.000 1.742 57 H HN 0.219 nan 8.280 nan 0.000 0.501 58 I N 3.453 124.069 120.570 0.077 0.000 2.297 58 I HA 0.069 4.239 4.170 0.000 0.000 0.291 58 I C 0.896 177.077 176.117 0.106 0.000 1.033 58 I CA -0.327 61.046 61.300 0.121 0.000 1.253 58 I CB 1.289 39.369 38.000 0.133 0.000 1.396 58 I HN 0.410 nan 8.210 nan 0.000 0.476 59 Q N 5.001 124.860 119.800 0.098 0.000 2.280 59 Q HA 0.220 4.560 4.340 0.000 0.000 0.201 59 Q C -0.389 175.672 176.000 0.101 0.000 0.890 59 Q CA 0.240 56.089 55.803 0.076 0.000 0.947 59 Q CB 0.736 29.497 28.738 0.039 0.000 1.081 59 Q HN 0.582 nan 8.270 nan 0.000 0.502 60 Q N -0.712 119.183 119.800 0.159 0.000 2.269 60 Q HA 0.411 4.751 4.340 0.000 0.000 0.263 60 Q C -0.059 176.069 176.000 0.213 0.000 0.983 60 Q CA -0.194 55.731 55.803 0.203 0.000 0.777 60 Q CB 1.943 30.868 28.738 0.312 0.000 1.273 60 Q HN 0.076 nan 8.270 nan 0.000 0.440 61 A N 3.225 126.111 122.820 0.110 0.000 2.032 61 A HA -0.233 4.087 4.320 0.000 0.000 0.221 61 A C 1.689 179.279 177.584 0.011 0.000 1.165 61 A CA 1.928 54.002 52.037 0.061 0.000 0.645 61 A CB -0.248 18.771 19.000 0.031 0.000 0.807 61 A HN 0.691 nan 8.150 nan 0.000 0.453 62 K N -1.988 118.372 120.400 -0.066 0.000 2.555 62 K HA -0.062 4.258 4.320 0.000 0.000 0.193 62 K C 0.660 177.038 176.600 -0.370 0.000 1.032 62 K CA 1.186 57.327 56.287 -0.243 0.000 1.004 62 K CB -0.321 31.971 32.500 -0.347 0.000 0.804 62 K HN 0.524 nan 8.250 nan 0.000 0.496 63 Y N 1.048 121.366 120.300 0.030 0.000 2.430 63 Y HA 0.210 4.760 4.550 0.000 0.000 0.248 63 Y C 0.224 176.118 175.900 -0.009 0.000 1.108 63 Y CA -0.601 57.510 58.100 0.018 0.000 1.264 63 Y CB 0.436 38.922 38.460 0.043 0.000 1.172 63 Y HN 0.032 nan 8.280 nan 0.000 0.520 64 Q N 0.580 120.443 119.800 0.105 0.000 2.239 64 Q HA 0.261 4.601 4.340 0.000 0.000 0.286 64 Q C 1.143 177.151 176.000 0.013 0.000 1.102 64 Q CA 1.408 57.240 55.803 0.048 0.000 0.936 64 Q CB 0.130 28.889 28.738 0.035 0.000 1.127 64 Q HN 0.660 nan 8.270 nan 0.000 0.380 65 G N 3.201 111.990 108.800 -0.018 0.000 2.317 65 G HA2 -0.331 3.629 3.960 0.000 0.000 0.227 65 G HA3 -0.331 3.629 3.960 0.000 0.000 0.227 65 G C 0.824 175.715 174.900 -0.015 0.000 1.042 65 G CA 0.202 45.291 45.100 -0.018 0.000 0.623 65 G HN 0.633 nan 8.290 nan 0.000 0.509 66 R N -0.295 120.203 120.500 -0.002 0.000 2.317 66 R HA 0.470 4.810 4.340 0.000 0.000 0.208 66 R C 0.660 176.960 176.300 -0.001 0.000 0.914 66 R CA 0.256 56.368 56.100 0.020 0.000 1.060 66 R CB 0.467 30.791 30.300 0.039 0.000 1.015 66 R HN 0.424 nan 8.270 nan 0.000 0.498 67 L N 1.061 122.220 121.223 -0.107 0.000 2.362 67 L HA 0.424 4.764 4.340 0.000 0.000 0.275 67 L C -1.203 175.391 176.870 -0.459 0.000 0.998 67 L CA -0.648 54.081 54.840 -0.185 0.000 0.820 67 L CB 1.606 43.611 42.059 -0.089 0.000 1.270 67 L HN 0.036 nan 8.230 nan 0.000 0.415 68 H N 3.684 122.626 119.070 -0.212 0.000 2.947 68 H HA 0.429 4.985 4.556 0.000 0.000 0.354 68 H C -1.438 173.670 175.328 -0.366 0.000 1.085 68 H CA -0.487 55.423 56.048 -0.230 0.000 1.253 68 H CB 2.441 32.126 29.762 -0.128 0.000 1.757 68 H HN 0.307 nan 8.280 nan 0.000 0.523 69 V N 2.279 122.010 119.914 -0.305 0.000 2.378 69 V HA 0.117 4.237 4.120 0.000 0.000 0.288 69 V C 0.797 176.880 176.094 -0.019 0.000 1.016 69 V CA -0.527 61.576 62.300 -0.327 0.000 0.840 69 V CB 1.603 32.999 31.823 -0.713 0.000 0.994 69 V HN 0.793 nan 8.190 nan 0.000 0.431 70 S N 2.941 118.670 115.700 0.048 0.000 2.558 70 S HA -0.063 4.407 4.470 0.000 0.000 0.297 70 S C 0.638 175.394 174.600 0.260 0.000 1.283 70 S CA 1.179 59.468 58.200 0.147 0.000 1.044 70 S CB -0.114 63.134 63.200 0.079 0.000 0.789 70 S HN 1.187 nan 8.310 nan 0.000 0.500 71 H N 0.153 119.250 119.070 0.046 0.000 3.359 71 H HA 0.413 4.969 4.556 0.000 0.000 0.258 71 H C 0.559 175.917 175.328 0.049 0.000 1.164 71 H CA -0.649 55.440 56.048 0.068 0.000 1.008 71 H CB 0.061 29.875 29.762 0.086 0.000 2.548 71 H HN 0.249 nan 8.280 nan 0.000 0.733 72 K N 0.842 121.130 120.400 -0.186 0.000 2.183 72 K HA 0.188 4.508 4.320 0.000 0.000 0.218 72 K C 0.368 176.923 176.600 -0.074 0.000 1.025 72 K CA 0.478 56.650 56.287 -0.192 0.000 0.944 72 K CB 0.157 32.541 32.500 -0.194 0.000 0.936 72 K HN 0.076 nan 8.250 nan 0.000 0.460 73 V N 5.554 125.437 119.914 -0.052 0.000 2.450 73 V HA 0.038 4.158 4.120 0.000 0.000 0.281 73 V C -2.294 173.782 176.094 -0.030 0.000 1.019 73 V CA -1.118 61.160 62.300 -0.038 0.000 1.062 73 V CB 0.036 31.835 31.823 -0.039 0.000 0.979 73 V HN 0.195 nan 8.190 nan 0.000 0.477 74 P HA 0.261 nan 4.420 nan 0.000 0.262 74 P C 0.936 178.134 177.300 -0.169 0.000 1.199 74 P CA 1.226 64.303 63.100 -0.038 0.000 0.763 74 P CB 0.500 32.194 31.700 -0.011 0.000 0.790 75 G N 2.256 110.890 108.800 -0.277 0.000 2.255 75 G HA2 -0.158 3.802 3.960 0.000 0.000 0.196 75 G HA3 -0.158 3.802 3.960 0.000 0.000 0.196 75 G C -0.234 174.564 174.900 -0.170 0.000 0.998 75 G CA -0.341 44.378 45.100 -0.635 0.000 0.656 75 G HN 0.585 nan 8.290 nan 0.000 0.490 76 D N 1.037 121.434 120.400 -0.005 0.000 2.441 76 D HA 0.539 5.179 4.640 0.000 0.000 0.231 76 D C 0.930 177.328 176.300 0.163 0.000 1.073 76 D CA 0.114 54.167 54.000 0.087 0.000 0.850 76 D CB 1.378 42.205 40.800 0.045 0.000 1.062 76 D HN 0.740 nan 8.370 nan 0.000 0.524 77 V N 1.199 121.252 119.914 0.232 0.000 2.915 77 V HA 0.411 4.531 4.120 0.000 0.000 0.364 77 V C 0.386 176.698 176.094 0.363 0.000 1.354 77 V CA -0.654 61.813 62.300 0.279 0.000 1.213 77 V CB -0.127 31.866 31.823 0.284 0.000 1.268 77 V HN 0.274 nan 8.190 nan 0.000 0.557 78 S N 1.969 117.818 115.700 0.248 0.000 2.576 78 S HA 0.579 5.049 4.470 0.000 0.000 0.272 78 S C -0.382 174.205 174.600 -0.022 0.000 1.352 78 S CA 0.033 58.356 58.200 0.204 0.000 1.021 78 S CB 1.511 64.770 63.200 0.098 0.000 0.887 78 S HN 0.586 nan 8.310 nan 0.000 0.542 79 L N 2.281 123.325 121.223 -0.298 0.000 2.346 79 L HA 0.543 4.883 4.340 0.000 0.000 0.276 79 L C -1.144 175.450 176.870 -0.459 0.000 1.006 79 L CA -0.265 54.166 54.840 -0.682 0.000 0.817 79 L CB 1.612 42.691 42.059 -1.635 0.000 1.272 79 L HN 0.566 nan 8.230 nan 0.000 0.421 80 Q N 4.615 124.208 119.800 -0.345 0.000 2.327 80 Q HA 0.640 4.980 4.340 0.000 0.000 0.270 80 Q C -1.387 174.506 176.000 -0.178 0.000 1.022 80 Q CA -0.168 55.509 55.803 -0.209 0.000 0.773 80 Q CB 2.129 30.806 28.738 -0.101 0.000 1.251 80 Q HN 0.561 nan 8.270 nan 0.000 0.457 81 L N 1.618 122.736 121.223 -0.176 0.000 2.322 81 L HA 0.653 4.993 4.340 0.000 0.000 0.279 81 L C -0.124 176.720 176.870 -0.044 0.000 1.036 81 L CA -0.184 54.600 54.840 -0.093 0.000 0.807 81 L CB 1.646 43.649 42.059 -0.093 0.000 1.226 81 L HN 0.692 nan 8.230 nan 0.000 0.433 82 S N -0.252 115.445 115.700 -0.005 0.000 2.537 82 S HA 0.640 5.110 4.470 0.000 0.000 0.301 82 S C -0.214 174.382 174.600 -0.007 0.000 1.092 82 S CA -0.304 57.894 58.200 -0.004 0.000 1.048 82 S CB 1.552 64.761 63.200 0.015 0.000 1.053 82 S HN 0.724 nan 8.310 nan 0.000 0.501 83 T N 1.278 115.817 114.554 -0.024 0.000 3.655 83 T HA -0.149 4.201 4.350 0.000 0.000 0.396 83 T C -0.115 174.575 174.700 -0.016 0.000 0.764 83 T CA 0.132 62.207 62.100 -0.042 0.000 2.058 83 T CB -2.253 66.587 68.868 -0.047 0.000 1.737 83 T HN 0.707 nan 8.240 nan 0.000 0.746 84 L N 1.488 122.719 121.223 0.012 0.000 2.559 84 L HA 0.213 4.553 4.340 0.000 0.000 0.274 84 L C 1.097 178.067 176.870 0.168 0.000 1.205 84 L CA 1.081 55.971 54.840 0.083 0.000 0.907 84 L CB 0.229 42.352 42.059 0.106 0.000 1.153 84 L HN 0.420 nan 8.230 nan 0.000 0.490 85 E N 3.019 123.320 120.200 0.168 0.000 2.222 85 E HA 0.219 4.569 4.350 0.000 0.000 0.272 85 E C 0.600 177.332 176.600 0.220 0.000 0.982 85 E CA -0.852 55.691 56.400 0.239 0.000 0.842 85 E CB 1.174 30.948 29.700 0.123 0.000 1.144 85 E HN 0.485 nan 8.360 nan 0.000 0.397 86 M N 1.174 120.888 119.600 0.190 0.000 2.260 86 M HA -0.171 4.309 4.480 0.000 0.000 0.261 86 M C 1.268 177.593 176.300 0.042 0.000 1.066 86 M CA 1.474 56.786 55.300 0.019 0.000 1.082 86 M CB -0.746 31.785 32.600 -0.115 0.000 1.388 86 M HN 0.574 nan 8.290 nan 0.000 0.419 87 D N 0.561 120.998 120.400 0.062 0.000 2.310 87 D HA -0.140 4.500 4.640 0.000 0.000 0.212 87 D C 1.195 177.550 176.300 0.091 0.000 0.965 87 D CA 0.854 54.887 54.000 0.054 0.000 0.879 87 D CB 0.058 40.877 40.800 0.031 0.000 0.921 87 D HN 0.230 nan 8.370 nan 0.000 0.510 88 D N -0.132 120.344 120.400 0.127 0.000 2.269 88 D HA -0.047 4.593 4.640 0.000 0.000 0.208 88 D C 0.393 176.854 176.300 0.269 0.000 0.963 88 D CA 0.300 54.435 54.000 0.226 0.000 0.864 88 D CB -0.148 40.774 40.800 0.203 0.000 0.936 88 D HN 0.260 nan 8.370 nan 0.000 0.505 89 R N 0.723 121.320 120.500 0.162 0.000 2.488 89 R HA 0.164 4.504 4.340 0.000 0.000 0.317 89 R C 0.169 176.560 176.300 0.152 0.000 0.941 89 R CA 0.480 56.661 56.100 0.135 0.000 1.076 89 R CB 0.183 30.521 30.300 0.063 0.000 0.917 89 R HN -0.099 nan 8.270 nan 0.000 0.407 90 S N 1.308 117.123 115.700 0.191 0.000 2.688 90 S HA 0.113 4.583 4.470 0.000 0.000 0.266 90 S C -1.781 172.886 174.600 0.111 0.000 1.061 90 S CA -0.995 57.282 58.200 0.129 0.000 0.844 90 S CB 0.424 63.627 63.200 0.005 0.000 1.103 90 S HN 0.706 nan 8.310 nan 0.000 0.471 91 H N 0.795 119.866 119.070 0.002 0.000 2.620 91 H HA 0.491 5.047 4.556 0.000 0.000 0.313 91 H C -1.072 174.218 175.328 -0.064 0.000 1.075 91 H CA 0.462 56.545 56.048 0.058 0.000 1.397 91 H CB 0.332 30.113 29.762 0.032 0.000 1.446 91 H HN 0.391 nan 8.280 nan 0.000 0.493 92 Y N 1.218 121.650 120.300 0.221 0.000 2.377 92 Y HA 0.350 4.900 4.550 0.000 0.000 0.339 92 Y C 0.289 176.368 175.900 0.298 0.000 1.011 92 Y CA -0.789 57.481 58.100 0.284 0.000 1.093 92 Y CB 1.771 40.414 38.460 0.304 0.000 1.201 92 Y HN 0.511 nan 8.280 nan 0.000 0.455 93 T N 2.702 117.460 114.554 0.339 0.000 2.779 93 T HA 0.235 4.586 4.350 0.000 0.000 0.280 93 T C -0.966 173.551 174.700 -0.305 0.000 0.987 93 T CA -0.479 61.656 62.100 0.058 0.000 0.966 93 T CB 0.587 69.458 68.868 0.005 0.000 0.933 93 T HN 0.741 nan 8.240 nan 0.000 0.442 94 c N 4.334 122.523 118.600 -0.685 0.000 2.307 94 c HA 0.603 5.173 4.570 0.000 0.000 0.340 94 c C 0.040 173.766 174.090 -0.606 0.000 1.275 94 c CA -0.404 55.176 56.329 -1.248 0.000 1.811 94 c CB -0.662 41.115 42.510 -1.223 0.000 2.372 94 c HN 0.972 nan 8.230 nan 0.000 0.531 95 E N 4.846 124.715 120.200 -0.551 0.000 2.265 95 E HA 0.560 4.910 4.350 0.000 0.000 0.262 95 E C -1.556 174.817 176.600 -0.379 0.000 0.889 95 E CA -0.326 55.863 56.400 -0.350 0.000 0.789 95 E CB 1.710 31.265 29.700 -0.241 0.000 1.221 95 E HN 0.619 nan 8.360 nan 0.000 0.414 96 V N 2.786 122.419 119.914 -0.469 0.000 2.667 96 V HA 0.546 4.666 4.120 0.000 0.000 0.308 96 V C -0.171 175.394 176.094 -0.881 0.000 1.048 96 V CA -0.590 61.257 62.300 -0.756 0.000 0.928 96 V CB 2.053 33.206 31.823 -1.116 0.000 1.004 96 V HN 0.717 nan 8.190 nan 0.000 0.444 97 T N 3.178 117.208 114.554 -0.875 0.000 2.890 97 T HA 0.429 4.779 4.350 0.000 0.000 0.295 97 T C -0.909 173.488 174.700 -0.504 0.000 0.993 97 T CA -0.297 61.495 62.100 -0.514 0.000 0.979 97 T CB 0.636 69.349 68.868 -0.259 0.000 0.967 97 T HN 0.568 nan 8.240 nan 0.000 0.441 98 W N 1.911 123.189 121.300 -0.036 0.000 2.516 98 W HA 0.519 5.179 4.660 0.000 0.000 0.343 98 W C 0.242 176.813 176.519 0.087 0.000 1.094 98 W CA -0.790 56.583 57.345 0.046 0.000 1.250 98 W CB 1.409 30.929 29.460 0.099 0.000 1.308 98 W HN 0.503 nan 8.180 nan 0.000 0.588 99 Q N 1.087 121.087 119.800 0.334 0.000 2.282 99 Q HA 0.340 4.680 4.340 0.000 0.000 0.260 99 Q C -0.185 175.924 176.000 0.181 0.000 0.964 99 Q CA -0.176 55.750 55.803 0.205 0.000 0.880 99 Q CB 1.654 30.467 28.738 0.125 0.000 1.286 99 Q HN 0.432 nan 8.270 nan 0.000 0.445 100 T N 0.843 115.458 114.554 0.100 0.000 2.867 100 T HA 0.398 4.748 4.350 0.000 0.000 0.282 100 T C -1.888 172.800 174.700 -0.020 0.000 1.000 100 T CA -1.934 60.154 62.100 -0.021 0.000 1.042 100 T CB 1.230 70.067 68.868 -0.052 0.000 0.973 100 T HN 0.467 nan 8.240 nan 0.000 0.465 101 P HA -0.228 nan 4.420 nan 0.000 0.218 101 P C 1.177 178.467 177.300 -0.016 0.000 1.150 101 P CA 1.468 64.549 63.100 -0.031 0.000 0.841 101 P CB 0.056 31.726 31.700 -0.050 0.000 0.784 102 D N -1.773 118.616 120.400 -0.019 0.000 2.183 102 D HA -0.059 4.581 4.640 0.000 0.000 0.203 102 D C 1.692 177.993 176.300 0.003 0.000 0.969 102 D CA 1.717 55.712 54.000 -0.009 0.000 0.842 102 D CB -0.382 40.412 40.800 -0.010 0.000 0.957 102 D HN 0.328 nan 8.370 nan 0.000 0.484 103 G N 0.315 109.121 108.800 0.010 0.000 3.302 103 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 103 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 103 G C -0.105 174.813 174.900 0.029 0.000 1.008 103 G CA -0.426 44.685 45.100 0.018 0.000 0.852 103 G HN 0.333 nan 8.290 nan 0.000 0.485 104 N N 1.242 119.962 118.700 0.033 0.000 2.525 104 N HA 0.435 5.175 4.740 0.000 0.000 0.271 104 N C -0.125 175.428 175.510 0.072 0.000 1.194 104 N CA 0.066 53.142 53.050 0.044 0.000 0.964 104 N CB 0.547 39.058 38.487 0.040 0.000 1.126 104 N HN 0.340 nan 8.380 nan 0.000 0.452 105 Q N 0.770 120.612 119.800 0.070 0.000 2.214 105 Q HA 0.540 4.880 4.340 0.000 0.000 0.251 105 Q C -0.643 175.426 176.000 0.115 0.000 0.936 105 Q CA -0.877 54.983 55.803 0.095 0.000 0.894 105 Q CB 2.160 30.929 28.738 0.051 0.000 1.252 105 Q HN 0.431 nan 8.270 nan 0.000 0.448 106 V N -1.550 118.469 119.914 0.175 0.000 2.789 106 V HA 0.771 4.891 4.120 0.000 0.000 0.311 106 V C -0.758 175.447 176.094 0.185 0.000 1.073 106 V CA -0.796 61.606 62.300 0.171 0.000 0.921 106 V CB 1.919 33.858 31.823 0.194 0.000 1.009 106 V HN 0.506 nan 8.190 nan 0.000 0.426 107 V N 4.490 124.469 119.914 0.109 0.000 2.604 107 V HA 0.790 4.910 4.120 0.000 0.000 0.305 107 V C -0.254 175.886 176.094 0.077 0.000 1.043 107 V CA -0.653 61.675 62.300 0.047 0.000 0.888 107 V CB 1.911 33.723 31.823 -0.019 0.000 0.995 107 V HN 1.005 nan 8.190 nan 0.000 0.429 108 R N 2.893 123.432 120.500 0.066 0.000 2.673 108 R HA 0.627 4.967 4.340 0.000 0.000 0.281 108 R C -1.697 174.572 176.300 -0.051 0.000 0.991 108 R CA -0.602 55.533 56.100 0.059 0.000 0.896 108 R CB 2.660 33.074 30.300 0.189 0.000 1.201 108 R HN 1.010 nan 8.270 nan 0.000 0.457 109 D N 0.676 121.044 120.400 -0.055 0.000 2.596 109 D HA 0.520 5.160 4.640 0.000 0.000 0.234 109 D C -0.999 175.261 176.300 -0.068 0.000 1.181 109 D CA -0.742 53.197 54.000 -0.101 0.000 0.856 109 D CB 2.320 43.060 40.800 -0.101 0.000 1.498 109 D HN 0.234 nan 8.370 nan 0.000 0.446 110 K N 0.247 120.595 120.400 -0.088 0.000 2.542 110 K HA 0.550 4.870 4.320 0.000 0.000 0.259 110 K C -1.256 175.339 176.600 -0.008 0.000 0.932 110 K CA -0.589 55.679 56.287 -0.031 0.000 0.820 110 K CB 2.185 34.679 32.500 -0.009 0.000 1.345 110 K HN 0.455 nan 8.250 nan 0.000 0.432 111 I N 1.600 122.201 120.570 0.052 0.000 2.354 111 I HA 0.286 4.456 4.170 0.000 0.000 0.292 111 I C 0.044 176.259 176.117 0.163 0.000 0.989 111 I CA -0.663 60.711 61.300 0.122 0.000 1.188 111 I CB 1.930 40.014 38.000 0.139 0.000 1.342 111 I HN 0.427 nan 8.210 nan 0.000 0.457 112 T N 4.843 119.525 114.554 0.214 0.000 2.895 112 T HA 0.211 4.561 4.350 0.000 0.000 0.283 112 T C -0.432 174.342 174.700 0.124 0.000 1.014 112 T CA -0.523 61.682 62.100 0.175 0.000 1.037 112 T CB 1.282 70.261 68.868 0.185 0.000 1.006 112 T HN 0.556 nan 8.240 nan 0.000 0.468 113 E N 4.222 124.407 120.200 -0.025 0.000 2.014 113 E HA 0.207 4.557 4.350 0.000 0.000 0.275 113 E C -0.790 175.758 176.600 -0.087 0.000 0.997 113 E CA -0.592 55.645 56.400 -0.271 0.000 0.804 113 E CB 0.670 30.144 29.700 -0.377 0.000 1.090 113 E HN 0.551 nan 8.360 nan 0.000 0.401 114 L N 5.054 126.291 121.223 0.024 0.000 2.360 114 L HA 0.239 4.579 4.340 0.000 0.000 0.276 114 L C -0.288 176.596 176.870 0.023 0.000 1.121 114 L CA 0.246 55.107 54.840 0.035 0.000 0.845 114 L CB 0.436 42.522 42.059 0.046 0.000 1.143 114 L HN 0.370 nan 8.230 nan 0.000 0.452 115 R N 3.220 123.721 120.500 0.003 0.000 2.664 115 R HA 0.757 5.097 4.340 0.000 0.000 0.286 115 R C -1.418 174.892 176.300 0.017 0.000 0.967 115 R CA -0.910 55.194 56.100 0.008 0.000 0.933 115 R CB 2.155 32.453 30.300 -0.003 0.000 1.146 115 R HN 0.495 nan 8.270 nan 0.000 0.468 116 V N 2.788 122.714 119.914 0.020 0.000 2.407 116 V HA 0.240 4.360 4.120 0.000 0.000 0.291 116 V C -0.464 175.640 176.094 0.017 0.000 1.018 116 V CA -0.703 61.620 62.300 0.038 0.000 0.842 116 V CB 1.518 33.379 31.823 0.063 0.000 0.996 116 V HN 0.676 nan 8.190 nan 0.000 0.426 117 Q N 3.314 123.141 119.800 0.044 0.000 2.274 117 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 117 Q C -0.135 175.915 176.000 0.084 0.000 0.927 117 Q CA -0.382 55.442 55.803 0.035 0.000 0.939 117 Q CB 2.119 30.879 28.738 0.036 0.000 1.201 117 Q HN 0.621 nan 8.270 nan 0.000 0.426 118 K N 0.000 120.415 120.400 0.026 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.337 56.287 0.084 0.000 0.838 118 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543