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_S 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 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.907 174.900 0.011 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 1 R N 0.162 120.612 120.500 -0.083 0.000 2.543 1 R HA 0.599 4.938 4.340 -0.001 0.000 0.268 1 R C -2.178 173.812 176.300 -0.518 0.000 1.067 1 R CA -1.121 54.766 56.100 -0.355 0.000 1.142 1 R CB 0.252 30.403 30.300 -0.249 0.000 1.110 1 R HN 0.333 nan 8.270 nan 0.000 0.549 2 P HA 0.128 nan 4.420 nan 0.000 0.271 2 P C -0.760 176.264 177.300 -0.459 0.000 1.244 2 P CA -0.007 62.617 63.100 -0.793 0.000 0.793 2 P CB 0.492 31.274 31.700 -1.530 0.000 0.984 3 I N 0.352 120.782 120.570 -0.233 0.000 2.534 3 I HA 0.251 4.420 4.170 -0.001 0.000 0.288 3 I C -0.591 175.553 176.117 0.045 0.000 1.077 3 I CA -0.485 60.771 61.300 -0.073 0.000 1.051 3 I CB 1.438 39.408 38.000 -0.050 0.000 1.234 3 I HN 0.070 nan 8.210 nan 0.000 0.425 4 L N 5.431 126.693 121.223 0.065 0.000 2.334 4 L HA 0.465 4.804 4.340 -0.001 0.000 0.277 4 L C -0.110 176.812 176.870 0.086 0.000 1.075 4 L CA -0.398 54.508 54.840 0.111 0.000 0.804 4 L CB 1.505 43.609 42.059 0.075 0.000 1.174 4 L HN 0.578 nan 8.230 nan 0.000 0.438 5 E N 2.924 123.190 120.200 0.109 0.000 2.155 5 E HA 0.546 4.895 4.350 -0.001 0.000 0.264 5 E C -1.746 174.909 176.600 0.092 0.000 0.886 5 E CA -0.497 55.954 56.400 0.085 0.000 0.752 5 E CB 1.653 31.400 29.700 0.079 0.000 1.133 5 E HN 0.282 nan 8.360 nan 0.000 0.414 6 V N 5.968 125.930 119.914 0.079 0.000 2.668 6 V HA 0.388 4.508 4.120 -0.001 0.000 0.304 6 V C -2.236 173.907 176.094 0.081 0.000 1.071 6 V CA -1.733 60.624 62.300 0.095 0.000 0.894 6 V CB 1.905 33.785 31.823 0.095 0.000 1.008 6 V HN 0.800 nan 8.190 nan 0.000 0.425 7 P HA 0.127 nan 4.420 nan 0.000 0.267 7 P C 0.858 178.197 177.300 0.065 0.000 1.200 7 P CA 0.056 63.193 63.100 0.062 0.000 0.772 7 P CB 0.811 32.543 31.700 0.054 0.000 0.855 8 E N 0.853 121.084 120.200 0.053 0.000 2.160 8 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 8 E C 0.257 176.886 176.600 0.048 0.000 0.991 8 E CA 0.903 57.336 56.400 0.055 0.000 0.810 8 E CB 0.209 29.936 29.700 0.045 0.000 0.742 8 E HN 0.432 nan 8.360 nan 0.000 0.466 9 S N -1.157 114.564 115.700 0.034 0.000 2.570 9 S HA 0.528 4.997 4.470 -0.001 0.000 0.270 9 S C -1.267 173.341 174.600 0.013 0.000 1.149 9 S CA -0.915 57.293 58.200 0.015 0.000 0.837 9 S CB 2.078 65.281 63.200 0.004 0.000 1.124 9 S HN -0.058 nan 8.310 nan 0.000 0.465 10 V N 1.927 121.840 119.914 -0.001 0.000 3.007 10 V HA 0.738 4.857 4.120 -0.001 0.000 0.311 10 V C -0.537 175.546 176.094 -0.018 0.000 1.120 10 V CA -0.593 61.701 62.300 -0.010 0.000 0.980 10 V CB 2.315 34.124 31.823 -0.023 0.000 1.033 10 V HN 1.007 nan 8.190 nan 0.000 0.429 11 T N 1.762 116.307 114.554 -0.014 0.000 2.876 11 T HA 0.800 5.149 4.350 -0.001 0.000 0.289 11 T C -0.107 174.589 174.700 -0.007 0.000 1.014 11 T CA -0.464 61.631 62.100 -0.008 0.000 0.986 11 T CB 1.868 70.736 68.868 -0.000 0.000 1.021 11 T HN 1.147 nan 8.240 nan 0.000 0.458 12 G N 2.540 111.342 108.800 0.004 0.000 2.667 12 G HA2 0.702 4.662 3.960 -0.001 0.000 0.298 12 G HA3 0.702 4.662 3.960 -0.001 0.000 0.298 12 G C -3.188 171.741 174.900 0.048 0.000 1.377 12 G CA -1.693 43.413 45.100 0.011 0.000 0.964 12 G HN 0.427 nan 8.290 nan 0.000 0.493 13 P HA 0.054 nan 4.420 nan 0.000 0.271 13 P C -0.189 177.201 177.300 0.149 0.000 1.233 13 P CA -0.376 62.778 63.100 0.090 0.000 0.764 13 P CB 0.827 32.555 31.700 0.047 0.000 0.825 14 W N 6.304 127.597 121.300 -0.011 0.000 2.377 14 W HA -0.096 4.563 4.660 -0.001 0.000 0.341 14 W C 1.214 177.727 176.519 -0.010 0.000 1.240 14 W CA 0.578 57.917 57.345 -0.009 0.000 1.311 14 W CB -0.180 29.277 29.460 -0.005 0.000 1.175 14 W HN 0.651 nan 8.180 nan 0.000 0.571 15 K N 1.174 121.369 120.400 -0.342 0.000 3.495 15 K HA -0.234 4.085 4.320 -0.001 0.000 0.315 15 K C 0.723 177.221 176.600 -0.171 0.000 1.301 15 K CA 1.270 57.320 56.287 -0.396 0.000 0.985 15 K CB -1.663 30.463 32.500 -0.624 0.000 1.244 15 K HN 0.685 nan 8.250 nan 0.000 0.433 16 G N 0.289 109.044 108.800 -0.076 0.000 2.828 16 G HA2 0.443 4.402 3.960 -0.001 0.000 0.244 16 G HA3 0.443 4.402 3.960 -0.001 0.000 0.244 16 G C -0.680 174.203 174.900 -0.028 0.000 1.365 16 G CA -0.432 44.641 45.100 -0.046 0.000 1.041 16 G HN 0.010 nan 8.290 nan 0.000 0.560 17 D N -1.228 119.155 120.400 -0.027 0.000 2.326 17 D HA 0.612 5.251 4.640 -0.001 0.000 0.251 17 D C -0.515 175.763 176.300 -0.036 0.000 1.023 17 D CA -0.229 53.752 54.000 -0.032 0.000 0.966 17 D CB 2.289 43.068 40.800 -0.035 0.000 1.156 17 D HN 0.215 nan 8.370 nan 0.000 0.494 18 V N 0.546 120.425 119.914 -0.058 0.000 3.178 18 V HA 0.480 4.599 4.120 -0.001 0.000 0.302 18 V C -1.693 174.337 176.094 -0.106 0.000 1.262 18 V CA -0.701 61.555 62.300 -0.074 0.000 1.030 18 V CB 2.659 34.432 31.823 -0.083 0.000 1.074 18 V HN 0.647 nan 8.190 nan 0.000 0.438 19 N N 3.160 121.799 118.700 -0.101 0.000 2.295 19 N HA 0.631 5.370 4.740 -0.001 0.000 0.293 19 N C -1.643 173.798 175.510 -0.115 0.000 1.040 19 N CA -0.543 52.438 53.050 -0.116 0.000 0.840 19 N CB 1.652 40.095 38.487 -0.072 0.000 1.468 19 N HN 0.641 nan 8.380 nan 0.000 0.478 20 L N 3.956 125.078 121.223 -0.168 0.000 2.277 20 L HA 0.548 4.887 4.340 -0.001 0.000 0.284 20 L C -2.243 174.648 176.870 0.034 0.000 1.028 20 L CA -1.925 52.857 54.840 -0.096 0.000 0.835 20 L CB 1.375 43.299 42.059 -0.225 0.000 1.215 20 L HN 0.415 nan 8.230 nan 0.000 0.425 21 P HA 0.116 nan 4.420 nan 0.000 0.276 21 P C -0.806 176.624 177.300 0.217 0.000 1.230 21 P CA -0.401 62.773 63.100 0.122 0.000 0.776 21 P CB 1.074 32.821 31.700 0.079 0.000 0.888 22 c N 3.938 122.688 118.600 0.249 0.000 2.679 22 c HA 0.627 5.196 4.570 -0.001 0.000 0.354 22 c C -0.654 173.569 174.090 0.222 0.000 1.067 22 c CA 0.089 56.565 56.329 0.244 0.000 1.317 22 c CB -0.513 42.178 42.510 0.303 0.000 1.843 22 c HN 0.770 nan 8.230 nan 0.000 0.459 23 T N 2.667 117.338 114.554 0.195 0.000 2.900 23 T HA 0.817 5.166 4.350 -0.001 0.000 0.295 23 T C -1.002 173.861 174.700 0.272 0.000 1.044 23 T CA -0.523 61.695 62.100 0.197 0.000 0.995 23 T CB 1.709 70.636 68.868 0.099 0.000 1.072 23 T HN 1.049 nan 8.240 nan 0.000 0.473 24 Y N -1.102 119.258 120.300 0.100 0.000 2.534 24 Y HA 0.677 5.227 4.550 -0.001 0.000 0.345 24 Y C -1.247 174.685 175.900 0.053 0.000 1.031 24 Y CA -1.298 56.852 58.100 0.083 0.000 1.022 24 Y CB 1.385 39.936 38.460 0.152 0.000 1.292 24 Y HN 0.482 nan 8.280 nan 0.000 0.459 25 D N 5.174 125.592 120.400 0.030 0.000 2.325 25 D HA 0.236 4.876 4.640 -0.001 0.000 0.251 25 D C -2.297 173.992 176.300 -0.018 0.000 1.196 25 D CA -0.815 53.153 54.000 -0.055 0.000 0.866 25 D CB 1.428 42.217 40.800 -0.017 0.000 1.101 25 D HN 0.447 nan 8.370 nan 0.000 0.476 26 P HA 0.126 nan 4.420 nan 0.000 0.269 26 P C -0.368 176.959 177.300 0.045 0.000 1.211 26 P CA 0.035 63.153 63.100 0.029 0.000 0.781 26 P CB 0.789 32.485 31.700 -0.007 0.000 0.877 27 L N 0.254 121.529 121.223 0.087 0.000 2.415 27 L HA 0.338 4.677 4.340 -0.001 0.000 0.256 27 L C 0.167 177.132 176.870 0.159 0.000 1.010 27 L CA -1.025 53.885 54.840 0.117 0.000 0.826 27 L CB 2.000 44.144 42.059 0.142 0.000 1.405 27 L HN 0.292 nan 8.230 nan 0.000 0.410 28 Q N 0.308 120.163 119.800 0.091 0.000 2.361 28 Q HA 0.251 4.590 4.340 -0.001 0.000 0.276 28 Q C 0.898 176.842 176.000 -0.093 0.000 1.022 28 Q CA 1.260 57.075 55.803 0.019 0.000 0.898 28 Q CB 0.708 29.441 28.738 -0.007 0.000 1.246 28 Q HN 0.899 nan 8.270 nan 0.000 0.410 29 G N 2.677 111.397 108.800 -0.134 0.000 2.153 29 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.252 29 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.252 29 G C -0.494 174.125 174.900 -0.468 0.000 0.994 29 G CA 0.072 44.993 45.100 -0.300 0.000 0.698 29 G HN 0.679 nan 8.290 nan 0.000 0.521 30 Y N 0.949 121.263 120.300 0.023 0.000 2.662 30 Y HA 0.391 4.940 4.550 -0.001 0.000 0.358 30 Y C 0.756 176.789 175.900 0.221 0.000 1.041 30 Y CA -0.713 57.413 58.100 0.043 0.000 1.184 30 Y CB 0.962 39.288 38.460 -0.225 0.000 1.114 30 Y HN 0.129 nan 8.280 nan 0.000 0.650 31 T N 1.714 116.480 114.554 0.353 0.000 2.870 31 T HA -0.012 4.337 4.350 -0.001 0.000 0.300 31 T C 0.020 174.985 174.700 0.441 0.000 0.989 31 T CA -0.265 62.035 62.100 0.334 0.000 1.139 31 T CB 0.847 69.828 68.868 0.188 0.000 0.920 31 T HN 0.493 nan 8.240 nan 0.000 0.537 32 Q N 2.398 122.432 119.800 0.389 0.000 2.296 32 Q HA 0.307 4.646 4.340 -0.001 0.000 0.262 32 Q C 0.664 176.685 176.000 0.036 0.000 0.981 32 Q CA -0.427 55.439 55.803 0.105 0.000 0.905 32 Q CB 0.603 29.432 28.738 0.151 0.000 1.186 32 Q HN 0.698 nan 8.270 nan 0.000 0.399 33 V N 2.217 122.093 119.914 -0.064 0.000 3.604 33 V HA 0.402 4.521 4.120 -0.001 0.000 0.277 33 V C -0.357 175.693 176.094 -0.073 0.000 1.399 33 V CA -0.220 62.061 62.300 -0.033 0.000 1.034 33 V CB 0.764 32.582 31.823 -0.008 0.000 0.824 33 V HN 0.528 nan 8.190 nan 0.000 0.439 34 L N 0.911 122.045 121.223 -0.149 0.000 2.565 34 L HA 0.772 5.111 4.340 -0.001 0.000 0.261 34 L C -1.221 175.538 176.870 -0.184 0.000 0.932 34 L CA -0.299 54.457 54.840 -0.140 0.000 0.878 34 L CB 2.233 44.208 42.059 -0.140 0.000 1.333 34 L HN -0.048 nan 8.230 nan 0.000 0.409 35 V N 4.010 123.875 119.914 -0.082 0.000 2.581 35 V HA 0.675 4.794 4.120 -0.001 0.000 0.303 35 V C -0.416 175.681 176.094 0.006 0.000 1.041 35 V CA -0.717 61.561 62.300 -0.037 0.000 0.907 35 V CB 1.884 33.803 31.823 0.161 0.000 0.994 35 V HN 0.745 nan 8.190 nan 0.000 0.442 36 K N 2.684 123.053 120.400 -0.051 0.000 2.553 36 K HA 0.442 4.761 4.320 -0.001 0.000 0.250 36 K C -2.192 174.376 176.600 -0.054 0.000 0.953 36 K CA -0.493 55.792 56.287 -0.002 0.000 0.800 36 K CB 1.704 34.153 32.500 -0.085 0.000 1.243 36 K HN 0.659 nan 8.250 nan 0.000 0.435 37 W N 5.048 126.446 121.300 0.163 0.000 2.529 37 W HA 0.482 5.141 4.660 -0.002 0.000 0.321 37 W C -0.918 175.639 176.519 0.064 0.000 1.047 37 W CA -0.618 56.801 57.345 0.124 0.000 1.216 37 W CB 1.160 30.710 29.460 0.149 0.000 1.357 37 W HN 0.288 nan 8.180 nan 0.000 0.489 38 L N 3.549 124.933 121.223 0.269 0.000 2.341 38 L HA 0.741 5.081 4.340 -0.001 0.000 0.267 38 L C -0.508 176.405 176.870 0.072 0.000 1.009 38 L CA -1.173 53.741 54.840 0.124 0.000 0.819 38 L CB 1.577 43.661 42.059 0.042 0.000 1.323 38 L HN 0.149 nan 8.230 nan 0.000 0.425 39 V N 1.294 121.165 119.914 -0.072 0.000 2.604 39 V HA 0.449 4.568 4.120 -0.001 0.000 0.305 39 V C -0.590 175.412 176.094 -0.153 0.000 1.043 39 V CA -0.539 61.579 62.300 -0.302 0.000 0.888 39 V CB 1.938 33.479 31.823 -0.471 0.000 0.995 39 V HN 0.847 nan 8.190 nan 0.000 0.429 40 Q N 4.607 124.321 119.800 -0.143 0.000 2.534 40 Q HA 0.270 4.609 4.340 -0.001 0.000 0.223 40 Q C 0.401 176.376 176.000 -0.041 0.000 1.239 40 Q CA 0.359 56.128 55.803 -0.056 0.000 0.936 40 Q CB -0.138 28.586 28.738 -0.022 0.000 1.457 40 Q HN 0.645 nan 8.270 nan 0.000 0.547 41 R N 3.056 123.540 120.500 -0.027 0.000 3.152 41 R HA 0.082 4.421 4.340 -0.001 0.000 0.209 41 R C 1.147 177.445 176.300 -0.003 0.000 1.649 41 R CA 0.925 57.023 56.100 -0.003 0.000 1.185 41 R CB -0.862 29.444 30.300 0.010 0.000 1.258 41 R HN 0.948 nan 8.270 nan 0.000 0.656 42 G N 1.016 109.817 108.800 0.001 0.000 4.637 42 G HA2 -0.532 3.427 3.960 -0.001 0.000 0.359 42 G HA3 -0.532 3.427 3.960 -0.001 0.000 0.359 42 G C 1.071 175.959 174.900 -0.021 0.000 1.577 42 G CA 1.004 46.103 45.100 -0.003 0.000 1.463 42 G HN 0.575 nan 8.290 nan 0.000 0.849 43 S N 1.158 116.848 115.700 -0.017 0.000 2.380 43 S HA 0.118 4.587 4.470 -0.001 0.000 0.217 43 S C 0.738 175.320 174.600 -0.030 0.000 1.036 43 S CA 2.533 60.720 58.200 -0.021 0.000 1.050 43 S CB -0.467 62.725 63.200 -0.014 0.000 1.016 43 S HN 1.567 nan 8.310 nan 0.000 0.419 44 D N -1.407 118.978 120.400 -0.025 0.000 2.798 44 D HA 0.425 5.064 4.640 -0.001 0.000 0.265 44 D C -3.298 172.990 176.300 -0.021 0.000 1.223 44 D CA -1.245 52.738 54.000 -0.028 0.000 0.743 44 D CB 0.148 40.931 40.800 -0.028 0.000 1.276 44 D HN 0.198 nan 8.370 nan 0.000 0.421 45 P HA 0.603 nan 4.420 nan 0.000 0.279 45 P C -0.880 176.414 177.300 -0.010 0.000 1.252 45 P CA -0.698 62.391 63.100 -0.019 0.000 0.811 45 P CB 1.023 32.711 31.700 -0.019 0.000 1.035 46 V N 1.040 120.951 119.914 -0.004 0.000 2.612 46 V HA 0.200 4.320 4.120 -0.001 0.000 0.301 46 V C -0.198 175.911 176.094 0.025 0.000 1.059 46 V CA -0.506 61.800 62.300 0.011 0.000 0.886 46 V CB 2.046 33.882 31.823 0.022 0.000 1.007 46 V HN 0.537 nan 8.190 nan 0.000 0.426 47 T N 6.255 120.824 114.554 0.026 0.000 2.817 47 T HA 0.212 4.561 4.350 -0.001 0.000 0.295 47 T C 1.272 176.009 174.700 0.061 0.000 0.958 47 T CA 0.479 62.603 62.100 0.040 0.000 1.157 47 T CB 0.137 69.012 68.868 0.012 0.000 0.898 47 T HN 0.670 nan 8.240 nan 0.000 0.536 48 I N 0.377 121.000 120.570 0.088 0.000 3.616 48 I HA 0.525 4.695 4.170 -0.001 0.000 0.296 48 I C 0.294 176.499 176.117 0.147 0.000 1.226 48 I CA -0.107 61.228 61.300 0.059 0.000 1.394 48 I CB 0.316 38.210 38.000 -0.176 0.000 1.171 48 I HN 0.404 nan 8.210 nan 0.000 0.442 49 F N 1.716 121.708 119.950 0.070 0.000 2.598 49 F HA 0.815 5.341 4.527 -0.001 0.000 0.327 49 F C -1.532 174.342 175.800 0.123 0.000 1.057 49 F CA -1.386 56.674 58.000 0.100 0.000 0.957 49 F CB 2.100 41.179 39.000 0.132 0.000 1.278 49 F HN -0.159 nan 8.300 nan 0.000 0.484 50 L N 4.468 125.037 121.223 -1.090 0.000 2.710 50 L HA 0.436 4.775 4.340 -0.001 0.000 0.262 50 L C -1.314 175.098 176.870 -0.763 0.000 0.940 50 L CA -0.333 54.130 54.840 -0.629 0.000 0.944 50 L CB 1.784 43.666 42.059 -0.293 0.000 1.348 50 L HN 0.748 nan 8.230 nan 0.000 0.425 51 R N 2.849 123.111 120.500 -0.396 0.000 2.534 51 R HA 0.768 5.107 4.340 -0.001 0.000 0.301 51 R C -1.514 174.767 176.300 -0.032 0.000 0.961 51 R CA -0.310 55.714 56.100 -0.128 0.000 0.871 51 R CB 1.510 31.895 30.300 0.142 0.000 1.170 51 R HN 0.763 nan 8.270 nan 0.000 0.446 52 D N 1.126 121.532 120.400 0.010 0.000 2.768 52 D HA 0.078 4.717 4.640 -0.001 0.000 0.327 52 D C 0.485 176.805 176.300 0.034 0.000 1.302 52 D CA -0.356 53.649 54.000 0.007 0.000 0.897 52 D CB 0.383 41.167 40.800 -0.028 0.000 1.420 52 D HN 0.323 nan 8.370 nan 0.000 0.494 53 S N -0.151 115.564 115.700 0.025 0.000 2.409 53 S HA -0.326 4.143 4.470 -0.001 0.000 0.237 53 S C 1.862 176.488 174.600 0.043 0.000 1.060 53 S CA 2.350 60.570 58.200 0.033 0.000 1.052 53 S CB -1.273 61.941 63.200 0.023 0.000 0.871 53 S HN 0.744 nan 8.310 nan 0.000 0.465 54 S N 1.435 117.169 115.700 0.056 0.000 2.371 54 S HA 0.441 4.910 4.470 -0.001 0.000 0.224 54 S C 1.206 175.852 174.600 0.076 0.000 1.029 54 S CA 0.664 58.914 58.200 0.084 0.000 0.978 54 S CB -0.650 62.632 63.200 0.136 0.000 0.833 54 S HN 1.340 nan 8.310 nan 0.000 0.466 55 G N 0.277 109.124 108.800 0.078 0.000 2.373 55 G HA2 0.293 4.252 3.960 -0.001 0.000 0.250 55 G HA3 0.293 4.252 3.960 -0.001 0.000 0.250 55 G C -2.309 172.546 174.900 -0.075 0.000 1.304 55 G CA -0.410 44.679 45.100 -0.019 0.000 0.948 55 G HN 0.247 nan 8.290 nan 0.000 0.474 56 D N 0.790 121.067 120.400 -0.205 0.000 2.193 56 D HA 0.697 5.336 4.640 -0.001 0.000 0.249 56 D C -0.433 175.533 176.300 -0.556 0.000 1.034 56 D CA 0.164 54.029 54.000 -0.225 0.000 0.902 56 D CB 0.842 41.688 40.800 0.076 0.000 1.182 56 D HN 0.394 nan 8.370 nan 0.000 0.436 57 H N 1.380 120.245 119.070 -0.342 0.000 3.096 57 H HA 0.322 4.878 4.556 -0.001 0.000 0.335 57 H C -0.528 174.704 175.328 -0.159 0.000 0.990 57 H CA -0.400 55.518 56.048 -0.218 0.000 1.393 57 H CB 0.995 30.625 29.762 -0.220 0.000 1.742 57 H HN 0.223 nan 8.280 nan 0.000 0.501 58 I N 3.324 123.941 120.570 0.079 0.000 2.312 58 I HA 0.065 4.234 4.170 -0.001 0.000 0.291 58 I C 0.838 177.021 176.117 0.109 0.000 1.031 58 I CA -0.292 61.084 61.300 0.126 0.000 1.293 58 I CB 1.244 39.326 38.000 0.137 0.000 1.403 58 I HN 0.417 nan 8.210 nan 0.000 0.484 59 Q N 5.286 125.148 119.800 0.104 0.000 2.198 59 Q HA 0.261 4.600 4.340 -0.001 0.000 0.209 59 Q C -0.506 175.556 176.000 0.104 0.000 0.848 59 Q CA 0.150 56.000 55.803 0.078 0.000 0.974 59 Q CB 0.978 29.739 28.738 0.039 0.000 1.115 59 Q HN 0.591 nan 8.270 nan 0.000 0.494 60 Q N -0.768 119.130 119.800 0.163 0.000 2.280 60 Q HA 0.401 4.741 4.340 -0.001 0.000 0.259 60 Q C -0.215 175.910 176.000 0.207 0.000 0.964 60 Q CA -0.158 55.764 55.803 0.198 0.000 0.844 60 Q CB 1.960 30.881 28.738 0.304 0.000 1.334 60 Q HN 0.080 nan 8.270 nan 0.000 0.423 61 A N 2.919 125.802 122.820 0.105 0.000 2.070 61 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 61 A C 1.669 179.258 177.584 0.008 0.000 1.159 61 A CA 1.682 53.755 52.037 0.059 0.000 0.656 61 A CB -0.211 18.807 19.000 0.029 0.000 0.800 61 A HN 0.675 nan 8.150 nan 0.000 0.453 62 K N -1.855 118.502 120.400 -0.072 0.000 2.555 62 K HA -0.066 4.253 4.320 -0.001 0.000 0.193 62 K C 0.626 176.993 176.600 -0.388 0.000 1.032 62 K CA 1.139 57.274 56.287 -0.254 0.000 1.004 62 K CB -0.325 31.960 32.500 -0.357 0.000 0.804 62 K HN 0.507 nan 8.250 nan 0.000 0.496 63 Y N 1.149 121.469 120.300 0.032 0.000 2.444 63 Y HA 0.212 4.761 4.550 -0.002 0.000 0.249 63 Y C 0.242 176.138 175.900 -0.007 0.000 1.134 63 Y CA -0.580 57.532 58.100 0.021 0.000 1.261 63 Y CB 0.399 38.886 38.460 0.045 0.000 1.143 63 Y HN 0.035 nan 8.280 nan 0.000 0.523 64 Q N 0.503 120.369 119.800 0.109 0.000 2.247 64 Q HA 0.262 4.601 4.340 -0.001 0.000 0.288 64 Q C 1.160 177.170 176.000 0.017 0.000 1.079 64 Q CA 1.396 57.230 55.803 0.052 0.000 0.932 64 Q CB 0.200 28.960 28.738 0.037 0.000 1.133 64 Q HN 0.660 nan 8.270 nan 0.000 0.377 65 G N 3.211 112.002 108.800 -0.015 0.000 2.336 65 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.233 65 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.233 65 G C 0.790 175.684 174.900 -0.010 0.000 1.053 65 G CA 0.205 45.297 45.100 -0.015 0.000 0.625 65 G HN 0.637 nan 8.290 nan 0.000 0.511 66 R N -0.277 120.225 120.500 0.004 0.000 2.317 66 R HA 0.498 4.837 4.340 -0.001 0.000 0.208 66 R C 0.539 176.842 176.300 0.005 0.000 0.914 66 R CA 0.213 56.329 56.100 0.026 0.000 1.060 66 R CB 0.493 30.820 30.300 0.045 0.000 1.015 66 R HN 0.422 nan 8.270 nan 0.000 0.498 67 L N 0.945 122.104 121.223 -0.107 0.000 2.385 67 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 67 L C -1.256 175.344 176.870 -0.450 0.000 0.990 67 L CA -0.668 54.063 54.840 -0.181 0.000 0.821 67 L CB 1.684 43.688 42.059 -0.091 0.000 1.279 67 L HN 0.039 nan 8.230 nan 0.000 0.412 68 H N 3.677 122.619 119.070 -0.213 0.000 2.954 68 H HA 0.455 5.011 4.556 -0.001 0.000 0.361 68 H C -1.442 173.667 175.328 -0.364 0.000 1.122 68 H CA -0.493 55.417 56.048 -0.231 0.000 1.217 68 H CB 2.521 32.207 29.762 -0.128 0.000 1.776 68 H HN 0.315 nan 8.280 nan 0.000 0.533 69 V N 2.286 122.019 119.914 -0.301 0.000 2.378 69 V HA 0.110 4.229 4.120 -0.001 0.000 0.288 69 V C 0.733 176.816 176.094 -0.018 0.000 1.016 69 V CA -0.531 61.576 62.300 -0.321 0.000 0.840 69 V CB 1.617 33.020 31.823 -0.699 0.000 0.994 69 V HN 0.790 nan 8.190 nan 0.000 0.431 70 S N 2.959 118.691 115.700 0.053 0.000 2.558 70 S HA -0.054 4.415 4.470 -0.001 0.000 0.297 70 S C 0.648 175.402 174.600 0.257 0.000 1.283 70 S CA 1.112 59.402 58.200 0.149 0.000 1.044 70 S CB -0.111 63.137 63.200 0.080 0.000 0.789 70 S HN 1.168 nan 8.310 nan 0.000 0.500 71 H N 0.268 119.366 119.070 0.047 0.000 3.234 71 H HA 0.419 4.975 4.556 -0.001 0.000 0.253 71 H C 0.611 175.970 175.328 0.050 0.000 1.171 71 H CA -0.655 55.434 56.048 0.069 0.000 0.990 71 H CB 0.107 29.920 29.762 0.086 0.000 2.344 71 H HN 0.244 nan 8.280 nan 0.000 0.713 72 K N 0.875 121.159 120.400 -0.193 0.000 2.118 72 K HA 0.179 4.498 4.320 -0.001 0.000 0.214 72 K C 0.376 176.931 176.600 -0.074 0.000 1.023 72 K CA 0.471 56.642 56.287 -0.194 0.000 0.948 72 K CB 0.121 32.504 32.500 -0.195 0.000 0.851 72 K HN 0.078 nan 8.250 nan 0.000 0.455 73 V N 5.494 125.376 119.914 -0.053 0.000 2.450 73 V HA 0.036 4.156 4.120 -0.001 0.000 0.281 73 V C -2.287 173.789 176.094 -0.030 0.000 1.019 73 V CA -1.110 61.166 62.300 -0.039 0.000 1.062 73 V CB 0.032 31.831 31.823 -0.040 0.000 0.979 73 V HN 0.196 nan 8.190 nan 0.000 0.477 74 P HA 0.268 nan 4.420 nan 0.000 0.262 74 P C 0.939 178.137 177.300 -0.171 0.000 1.199 74 P CA 1.239 64.317 63.100 -0.037 0.000 0.763 74 P CB 0.535 32.230 31.700 -0.010 0.000 0.790 75 G N 2.300 110.933 108.800 -0.279 0.000 2.284 75 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.201 75 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.201 75 G C -0.193 174.602 174.900 -0.173 0.000 0.998 75 G CA -0.351 44.356 45.100 -0.655 0.000 0.651 75 G HN 0.579 nan 8.290 nan 0.000 0.489 76 D N 1.119 121.515 120.400 -0.007 0.000 2.427 76 D HA 0.531 5.171 4.640 -0.001 0.000 0.226 76 D C 0.920 177.320 176.300 0.166 0.000 1.076 76 D CA 0.151 54.203 54.000 0.086 0.000 0.849 76 D CB 1.339 42.165 40.800 0.043 0.000 1.052 76 D HN 0.764 nan 8.370 nan 0.000 0.515 77 V N 1.267 121.322 119.914 0.236 0.000 2.854 77 V HA 0.420 4.540 4.120 -0.001 0.000 0.366 77 V C 0.349 176.662 176.094 0.365 0.000 1.322 77 V CA -0.662 61.808 62.300 0.283 0.000 1.243 77 V CB -0.070 31.927 31.823 0.291 0.000 1.337 77 V HN 0.258 nan 8.190 nan 0.000 0.585 78 S N 1.892 117.740 115.700 0.245 0.000 2.584 78 S HA 0.635 5.104 4.470 -0.001 0.000 0.270 78 S C -0.400 174.194 174.600 -0.011 0.000 1.346 78 S CA -0.061 58.263 58.200 0.207 0.000 1.018 78 S CB 1.594 64.854 63.200 0.100 0.000 0.899 78 S HN 0.590 nan 8.310 nan 0.000 0.542 79 L N 2.216 123.269 121.223 -0.283 0.000 2.341 79 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 79 L C -1.182 175.418 176.870 -0.451 0.000 1.005 79 L CA -0.268 54.175 54.840 -0.663 0.000 0.818 79 L CB 1.555 42.647 42.059 -1.611 0.000 1.259 79 L HN 0.558 nan 8.230 nan 0.000 0.418 80 Q N 4.664 124.264 119.800 -0.333 0.000 2.341 80 Q HA 0.625 4.964 4.340 -0.001 0.000 0.268 80 Q C -1.329 174.568 176.000 -0.171 0.000 1.013 80 Q CA -0.172 55.509 55.803 -0.203 0.000 0.798 80 Q CB 2.079 30.759 28.738 -0.097 0.000 1.253 80 Q HN 0.564 nan 8.270 nan 0.000 0.457 81 L N 1.647 122.765 121.223 -0.174 0.000 2.307 81 L HA 0.615 4.954 4.340 -0.001 0.000 0.282 81 L C -0.041 176.805 176.870 -0.041 0.000 1.051 81 L CA -0.138 54.648 54.840 -0.090 0.000 0.804 81 L CB 1.538 43.543 42.059 -0.091 0.000 1.197 81 L HN 0.681 nan 8.230 nan 0.000 0.431 82 S N -0.055 115.644 115.700 -0.002 0.000 2.537 82 S HA 0.632 5.101 4.470 -0.001 0.000 0.301 82 S C -0.192 174.405 174.600 -0.006 0.000 1.092 82 S CA -0.253 57.946 58.200 -0.002 0.000 1.048 82 S CB 1.544 64.755 63.200 0.017 0.000 1.053 82 S HN 0.728 nan 8.310 nan 0.000 0.501 83 T N 1.370 115.909 114.554 -0.024 0.000 3.655 83 T HA -0.147 4.202 4.350 -0.001 0.000 0.396 83 T C -0.135 174.553 174.700 -0.019 0.000 0.764 83 T CA 0.164 62.239 62.100 -0.043 0.000 2.058 83 T CB -2.253 66.587 68.868 -0.047 0.000 1.737 83 T HN 0.703 nan 8.240 nan 0.000 0.746 84 L N 1.484 122.711 121.223 0.008 0.000 2.499 84 L HA 0.239 4.578 4.340 -0.001 0.000 0.273 84 L C 1.084 178.048 176.870 0.157 0.000 1.195 84 L CA 1.061 55.947 54.840 0.077 0.000 0.882 84 L CB 0.268 42.387 42.059 0.100 0.000 1.133 84 L HN 0.417 nan 8.230 nan 0.000 0.483 85 E N 2.850 123.148 120.200 0.163 0.000 2.222 85 E HA 0.235 4.585 4.350 -0.001 0.000 0.272 85 E C 0.557 177.291 176.600 0.224 0.000 0.982 85 E CA -0.872 55.668 56.400 0.232 0.000 0.842 85 E CB 1.242 31.013 29.700 0.119 0.000 1.144 85 E HN 0.483 nan 8.360 nan 0.000 0.397 86 M N 1.100 120.823 119.600 0.206 0.000 2.202 86 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 86 M C 1.283 177.615 176.300 0.054 0.000 1.063 86 M CA 1.460 56.784 55.300 0.040 0.000 1.097 86 M CB -0.750 31.798 32.600 -0.087 0.000 1.382 86 M HN 0.570 nan 8.290 nan 0.000 0.413 87 D N 0.599 121.041 120.400 0.070 0.000 2.310 87 D HA -0.142 4.498 4.640 -0.001 0.000 0.212 87 D C 1.177 177.535 176.300 0.096 0.000 0.965 87 D CA 0.856 54.892 54.000 0.059 0.000 0.879 87 D CB 0.045 40.866 40.800 0.035 0.000 0.921 87 D HN 0.225 nan 8.370 nan 0.000 0.510 88 D N -0.156 120.322 120.400 0.131 0.000 2.269 88 D HA -0.043 4.596 4.640 -0.001 0.000 0.208 88 D C 0.390 176.851 176.300 0.268 0.000 0.963 88 D CA 0.286 54.423 54.000 0.228 0.000 0.864 88 D CB -0.146 40.774 40.800 0.201 0.000 0.936 88 D HN 0.260 nan 8.370 nan 0.000 0.505 89 R N 0.700 121.297 120.500 0.163 0.000 2.501 89 R HA 0.167 4.506 4.340 -0.001 0.000 0.319 89 R C 0.179 176.580 176.300 0.168 0.000 0.913 89 R CA 0.496 56.679 56.100 0.138 0.000 1.104 89 R CB 0.202 30.542 30.300 0.067 0.000 0.901 89 R HN -0.100 nan 8.270 nan 0.000 0.407 90 S N 1.260 117.090 115.700 0.216 0.000 2.688 90 S HA 0.105 4.574 4.470 -0.001 0.000 0.266 90 S C -1.779 172.922 174.600 0.168 0.000 1.061 90 S CA -0.997 57.306 58.200 0.171 0.000 0.844 90 S CB 0.410 63.645 63.200 0.059 0.000 1.103 90 S HN 0.709 nan 8.310 nan 0.000 0.471 91 H N 0.914 120.011 119.070 0.044 0.000 2.690 91 H HA 0.461 5.017 4.556 -0.001 0.000 0.314 91 H C -1.037 174.279 175.328 -0.020 0.000 1.069 91 H CA 0.513 56.615 56.048 0.090 0.000 1.436 91 H CB 0.237 30.028 29.762 0.048 0.000 1.462 91 H HN 0.382 nan 8.280 nan 0.000 0.511 92 Y N 1.391 121.823 120.300 0.220 0.000 2.377 92 Y HA 0.354 4.904 4.550 -0.001 0.000 0.339 92 Y C 0.347 176.438 175.900 0.318 0.000 1.011 92 Y CA -0.776 57.498 58.100 0.290 0.000 1.093 92 Y CB 1.711 40.348 38.460 0.296 0.000 1.201 92 Y HN 0.505 nan 8.280 nan 0.000 0.455 93 T N 2.836 117.603 114.554 0.356 0.000 2.792 93 T HA 0.259 4.608 4.350 -0.001 0.000 0.280 93 T C -1.050 173.480 174.700 -0.284 0.000 0.990 93 T CA -0.495 61.645 62.100 0.068 0.000 0.960 93 T CB 0.678 69.553 68.868 0.011 0.000 0.939 93 T HN 0.750 nan 8.240 nan 0.000 0.439 94 c N 4.219 122.423 118.600 -0.660 0.000 2.319 94 c HA 0.664 5.234 4.570 -0.001 0.000 0.335 94 c C -0.118 173.610 174.090 -0.604 0.000 1.274 94 c CA -0.395 55.188 56.329 -1.243 0.000 1.806 94 c CB -0.456 41.328 42.510 -1.210 0.000 2.329 94 c HN 0.987 nan 8.230 nan 0.000 0.524 95 E N 4.804 124.673 120.200 -0.552 0.000 2.302 95 E HA 0.557 4.906 4.350 -0.001 0.000 0.263 95 E C -1.626 174.746 176.600 -0.381 0.000 0.897 95 E CA -0.316 55.873 56.400 -0.351 0.000 0.809 95 E CB 1.732 31.285 29.700 -0.246 0.000 1.270 95 E HN 0.623 nan 8.360 nan 0.000 0.410 96 V N 2.768 122.400 119.914 -0.469 0.000 2.667 96 V HA 0.558 4.677 4.120 -0.001 0.000 0.308 96 V C -0.180 175.353 176.094 -0.936 0.000 1.048 96 V CA -0.579 61.263 62.300 -0.764 0.000 0.928 96 V CB 2.084 33.268 31.823 -1.066 0.000 1.004 96 V HN 0.715 nan 8.190 nan 0.000 0.444 97 T N 3.296 117.286 114.554 -0.941 0.000 2.890 97 T HA 0.434 4.783 4.350 -0.001 0.000 0.295 97 T C -0.982 173.376 174.700 -0.568 0.000 0.993 97 T CA -0.290 61.470 62.100 -0.567 0.000 0.979 97 T CB 0.621 69.317 68.868 -0.287 0.000 0.967 97 T HN 0.566 nan 8.240 nan 0.000 0.441 98 W N 2.013 123.295 121.300 -0.030 0.000 2.578 98 W HA 0.518 5.177 4.660 -0.001 0.000 0.346 98 W C 0.192 176.764 176.519 0.088 0.000 1.075 98 W CA -0.806 56.570 57.345 0.051 0.000 1.233 98 W CB 1.506 31.034 29.460 0.114 0.000 1.358 98 W HN 0.508 nan 8.180 nan 0.000 0.574 99 Q N 1.301 121.294 119.800 0.322 0.000 2.282 99 Q HA 0.348 4.687 4.340 -0.001 0.000 0.260 99 Q C -0.186 175.914 176.000 0.168 0.000 0.964 99 Q CA -0.168 55.752 55.803 0.194 0.000 0.880 99 Q CB 1.584 30.392 28.738 0.117 0.000 1.286 99 Q HN 0.434 nan 8.270 nan 0.000 0.445 100 T N 1.208 115.815 114.554 0.089 0.000 2.867 100 T HA 0.384 4.733 4.350 -0.001 0.000 0.282 100 T C -1.859 172.824 174.700 -0.028 0.000 1.000 100 T CA -1.911 60.169 62.100 -0.032 0.000 1.042 100 T CB 1.211 70.044 68.868 -0.058 0.000 0.973 100 T HN 0.485 nan 8.240 nan 0.000 0.465 101 P HA -0.224 nan 4.420 nan 0.000 0.218 101 P C 1.150 178.438 177.300 -0.019 0.000 1.147 101 P CA 1.417 64.497 63.100 -0.034 0.000 0.827 101 P CB 0.067 31.736 31.700 -0.052 0.000 0.778 102 D N -1.801 118.586 120.400 -0.021 0.000 2.183 102 D HA -0.053 4.586 4.640 -0.001 0.000 0.203 102 D C 1.698 177.998 176.300 0.000 0.000 0.969 102 D CA 1.679 55.673 54.000 -0.011 0.000 0.842 102 D CB -0.373 40.420 40.800 -0.012 0.000 0.957 102 D HN 0.325 nan 8.370 nan 0.000 0.484 103 G N 0.369 109.173 108.800 0.007 0.000 3.211 103 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.202 103 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.202 103 G C -0.036 174.880 174.900 0.026 0.000 1.035 103 G CA -0.350 44.759 45.100 0.016 0.000 0.846 103 G HN 0.350 nan 8.290 nan 0.000 0.464 104 N N 1.130 119.847 118.700 0.028 0.000 2.415 104 N HA 0.430 5.169 4.740 -0.001 0.000 0.248 104 N C -0.099 175.450 175.510 0.065 0.000 1.271 104 N CA 0.239 53.313 53.050 0.039 0.000 0.913 104 N CB 0.421 38.929 38.487 0.036 0.000 1.129 104 N HN 0.364 nan 8.380 nan 0.000 0.444 105 Q N 0.598 120.437 119.800 0.065 0.000 2.257 105 Q HA 0.582 4.921 4.340 -0.001 0.000 0.262 105 Q C -0.793 175.273 176.000 0.110 0.000 0.997 105 Q CA -0.945 54.911 55.803 0.089 0.000 0.873 105 Q CB 2.341 31.105 28.738 0.044 0.000 1.312 105 Q HN 0.440 nan 8.270 nan 0.000 0.450 106 V N -1.696 118.320 119.914 0.171 0.000 2.876 106 V HA 0.786 4.906 4.120 -0.001 0.000 0.312 106 V C -0.823 175.377 176.094 0.175 0.000 1.085 106 V CA -0.776 61.628 62.300 0.172 0.000 0.945 106 V CB 1.960 33.910 31.823 0.211 0.000 1.017 106 V HN 0.507 nan 8.190 nan 0.000 0.428 107 V N 4.322 124.299 119.914 0.105 0.000 2.604 107 V HA 0.785 4.904 4.120 -0.001 0.000 0.305 107 V C -0.297 175.837 176.094 0.067 0.000 1.043 107 V CA -0.622 61.697 62.300 0.031 0.000 0.888 107 V CB 1.948 33.755 31.823 -0.027 0.000 0.995 107 V HN 1.008 nan 8.190 nan 0.000 0.429 108 R N 2.955 123.487 120.500 0.053 0.000 2.673 108 R HA 0.655 4.994 4.340 -0.001 0.000 0.281 108 R C -1.687 174.581 176.300 -0.053 0.000 0.991 108 R CA -0.631 55.502 56.100 0.054 0.000 0.896 108 R CB 2.672 33.079 30.300 0.178 0.000 1.201 108 R HN 0.994 nan 8.270 nan 0.000 0.457 109 D N 0.555 120.922 120.400 -0.054 0.000 2.596 109 D HA 0.499 5.139 4.640 -0.001 0.000 0.234 109 D C -1.041 175.220 176.300 -0.064 0.000 1.181 109 D CA -0.748 53.192 54.000 -0.100 0.000 0.856 109 D CB 2.264 43.004 40.800 -0.100 0.000 1.498 109 D HN 0.235 nan 8.370 nan 0.000 0.446 110 K N 0.328 120.678 120.400 -0.083 0.000 2.542 110 K HA 0.552 4.871 4.320 -0.001 0.000 0.259 110 K C -1.237 175.365 176.600 0.003 0.000 0.932 110 K CA -0.583 55.689 56.287 -0.025 0.000 0.820 110 K CB 2.169 34.667 32.500 -0.004 0.000 1.345 110 K HN 0.452 nan 8.250 nan 0.000 0.432 111 I N 1.766 122.372 120.570 0.059 0.000 2.354 111 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 111 I C 0.087 176.305 176.117 0.169 0.000 0.989 111 I CA -0.609 60.768 61.300 0.129 0.000 1.188 111 I CB 1.895 39.982 38.000 0.145 0.000 1.342 111 I HN 0.433 nan 8.210 nan 0.000 0.457 112 T N 5.016 119.702 114.554 0.219 0.000 2.895 112 T HA 0.206 4.555 4.350 -0.001 0.000 0.283 112 T C -0.398 174.376 174.700 0.123 0.000 1.014 112 T CA -0.528 61.677 62.100 0.175 0.000 1.037 112 T CB 1.242 70.219 68.868 0.182 0.000 1.006 112 T HN 0.545 nan 8.240 nan 0.000 0.468 113 E N 4.122 124.303 120.200 -0.032 0.000 2.014 113 E HA 0.211 4.560 4.350 -0.001 0.000 0.275 113 E C -0.782 175.762 176.600 -0.094 0.000 0.997 113 E CA -0.579 55.651 56.400 -0.284 0.000 0.804 113 E CB 0.707 30.167 29.700 -0.400 0.000 1.090 113 E HN 0.541 nan 8.360 nan 0.000 0.401 114 L N 4.994 126.222 121.223 0.009 0.000 2.360 114 L HA 0.264 4.603 4.340 -0.001 0.000 0.276 114 L C -0.321 176.555 176.870 0.010 0.000 1.121 114 L CA 0.214 55.061 54.840 0.011 0.000 0.845 114 L CB 0.511 42.569 42.059 -0.003 0.000 1.143 114 L HN 0.382 nan 8.230 nan 0.000 0.452 115 R N 3.177 123.674 120.500 -0.006 0.000 2.711 115 R HA 0.767 5.106 4.340 -0.001 0.000 0.284 115 R C -1.490 174.817 176.300 0.012 0.000 0.968 115 R CA -0.908 55.193 56.100 0.002 0.000 0.924 115 R CB 2.207 32.503 30.300 -0.007 0.000 1.162 115 R HN 0.504 nan 8.270 nan 0.000 0.465 116 V N 2.851 122.774 119.914 0.016 0.000 2.407 116 V HA 0.250 4.370 4.120 -0.001 0.000 0.291 116 V C -0.502 175.599 176.094 0.013 0.000 1.018 116 V CA -0.700 61.621 62.300 0.035 0.000 0.842 116 V CB 1.558 33.419 31.823 0.063 0.000 0.996 116 V HN 0.681 nan 8.190 nan 0.000 0.426 117 Q N 3.262 123.086 119.800 0.041 0.000 2.278 117 Q HA 0.412 4.751 4.340 -0.001 0.000 0.257 117 Q C -0.152 175.894 176.000 0.076 0.000 0.928 117 Q CA -0.426 55.395 55.803 0.030 0.000 0.932 117 Q CB 2.187 30.944 28.738 0.033 0.000 1.221 117 Q HN 0.620 nan 8.270 nan 0.000 0.434 118 K N 0.000 120.407 120.400 0.012 0.000 2.780 118 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 118 K CA 0.000 56.328 56.287 0.068 0.000 0.838 118 K CB 0.000 32.419 32.500 -0.134 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543