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 2qba_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.134 176.300 -0.277 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.337 0.000 0.988 1 M CB 0.000 32.190 32.600 -0.684 0.000 1.302 2 R N 2.137 122.537 120.500 -0.166 0.000 3.953 2 R HA -0.126 4.214 4.340 0.000 0.000 0.340 2 R C -1.129 175.190 176.300 0.031 0.000 1.195 2 R CA 0.973 57.043 56.100 -0.051 0.000 0.929 2 R CB -1.957 28.330 30.300 -0.022 0.000 1.402 2 R HN 0.679 nan 8.270 nan 0.000 0.540 3 H N 2.074 121.145 119.070 0.002 0.000 3.125 3 H HA 0.031 4.587 4.556 0.000 0.000 0.310 3 H C 1.191 176.519 175.328 0.001 0.000 0.980 3 H CA 1.196 57.244 56.048 0.001 0.000 1.422 3 H CB 0.403 30.165 29.762 0.001 0.000 1.432 3 H HN 0.158 nan 8.280 nan 0.000 0.577 4 R N 0.735 121.310 120.500 0.125 0.000 4.000 4 R HA -0.208 4.132 4.340 0.000 0.000 0.362 4 R C -0.354 175.973 176.300 0.046 0.000 1.183 4 R CA 0.712 56.847 56.100 0.059 0.000 1.011 4 R CB -1.409 28.917 30.300 0.043 0.000 1.501 4 R HN 0.578 nan 8.270 nan 0.000 0.553 5 K N 1.367 121.797 120.400 0.050 0.000 2.285 5 K HA 0.238 4.558 4.320 0.000 0.000 0.286 5 K C 0.424 177.038 176.600 0.024 0.000 1.072 5 K CA 0.043 56.349 56.287 0.032 0.000 0.913 5 K CB 1.514 34.029 32.500 0.026 0.000 1.067 5 K HN 0.011 nan 8.250 nan 0.000 0.479 6 S N 2.131 117.841 115.700 0.017 0.000 2.646 6 S HA 0.701 5.172 4.470 0.000 0.000 0.276 6 S C -0.181 174.426 174.600 0.012 0.000 1.222 6 S CA 0.289 58.496 58.200 0.011 0.000 1.014 6 S CB 0.867 64.069 63.200 0.003 0.000 0.991 6 S HN 0.862 nan 8.310 nan 0.000 0.533 7 G N 2.439 111.245 108.800 0.010 0.000 2.906 7 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 7 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 7 G C -0.928 173.991 174.900 0.031 0.000 1.170 7 G CA -0.751 44.359 45.100 0.017 0.000 0.775 7 G HN 0.841 nan 8.290 nan 0.000 0.630 8 R N 1.049 121.579 120.500 0.050 0.000 2.604 8 R HA 0.636 4.977 4.340 0.000 0.000 0.287 8 R C 1.285 177.641 176.300 0.092 0.000 0.970 8 R CA -0.252 55.888 56.100 0.067 0.000 0.946 8 R CB 1.024 31.372 30.300 0.080 0.000 1.127 8 R HN 0.794 nan 8.270 nan 0.000 0.473 9 Q N 4.497 124.337 119.800 0.067 0.000 2.247 9 Q HA 0.106 4.446 4.340 0.000 0.000 0.211 9 Q C 0.610 176.634 176.000 0.041 0.000 0.861 9 Q CA -0.167 55.671 55.803 0.058 0.000 0.949 9 Q CB 0.452 29.212 28.738 0.037 0.000 1.115 9 Q HN 0.621 nan 8.270 nan 0.000 0.507 10 L N 0.494 121.745 121.223 0.045 0.000 3.516 10 L HA -0.412 3.928 4.340 0.000 0.000 0.053 10 L C -0.076 176.799 176.870 0.010 0.000 4.360 10 L CA 2.553 57.404 54.840 0.019 0.000 0.629 10 L CB -1.860 40.180 42.059 -0.032 0.000 3.504 10 L HN 0.800 nan 8.230 nan 0.000 0.750 11 N N -1.516 117.191 118.700 0.010 0.000 3.719 11 N HA 0.295 5.035 4.740 0.000 0.000 0.126 11 N C -0.684 174.845 175.510 0.032 0.000 1.099 11 N CA -0.080 52.979 53.050 0.015 0.000 2.167 11 N CB 0.434 38.925 38.487 0.007 0.000 1.595 11 N HN 0.398 nan 8.380 nan 0.000 0.734 12 R N 0.357 120.880 120.500 0.039 0.000 2.979 12 R HA 0.166 4.506 4.340 0.000 0.000 0.286 12 R C -1.433 174.892 176.300 0.042 0.000 0.972 12 R CA -0.749 55.379 56.100 0.048 0.000 0.828 12 R CB 0.117 30.513 30.300 0.161 0.000 1.368 12 R HN 0.374 nan 8.270 nan 0.000 0.511 13 N N -0.770 117.948 118.700 0.030 0.000 2.267 13 N HA 0.013 4.753 4.740 0.000 0.000 0.226 13 N C 0.046 175.584 175.510 0.048 0.000 1.314 13 N CA 0.253 53.320 53.050 0.027 0.000 0.887 13 N CB 0.348 38.841 38.487 0.010 0.000 1.120 13 N HN 0.385 nan 8.380 nan 0.000 0.440 14 S N -1.365 114.357 115.700 0.036 0.000 2.754 14 S HA 0.032 4.502 4.470 0.000 0.000 0.223 14 S C 1.061 175.687 174.600 0.043 0.000 0.951 14 S CA 0.003 58.228 58.200 0.041 0.000 0.954 14 S CB -0.881 62.339 63.200 0.033 0.000 0.780 14 S HN 0.621 nan 8.310 nan 0.000 0.509 15 S N -0.941 114.789 115.700 0.049 0.000 2.520 15 S HA 0.183 4.653 4.470 0.000 0.000 0.219 15 S C 1.331 175.980 174.600 0.082 0.000 1.028 15 S CA -0.171 58.057 58.200 0.048 0.000 0.921 15 S CB -0.235 62.983 63.200 0.031 0.000 0.844 15 S HN 0.796 nan 8.310 nan 0.000 0.495 16 H N 1.265 120.308 119.070 -0.045 0.000 2.287 16 H HA 0.169 4.725 4.556 0.000 0.000 0.309 16 H C 2.225 177.481 175.328 -0.119 0.000 1.059 16 H CA 0.700 56.701 56.048 -0.078 0.000 1.357 16 H CB 0.054 29.761 29.762 -0.091 0.000 1.409 16 H HN 0.268 nan 8.280 nan 0.000 0.515 17 R N 0.462 120.854 120.500 -0.181 0.000 2.103 17 R HA -0.131 4.209 4.340 0.000 0.000 0.242 17 R C 1.922 178.177 176.300 -0.075 0.000 1.142 17 R CA 0.979 56.867 56.100 -0.353 0.000 0.960 17 R CB -0.270 29.950 30.300 -0.132 0.000 0.858 17 R HN 0.426 nan 8.270 nan 0.000 0.439 18 Q N -0.053 119.764 119.800 0.029 0.000 2.319 18 Q HA 0.030 4.370 4.340 0.000 0.000 0.217 18 Q C 0.245 176.268 176.000 0.038 0.000 0.924 18 Q CA 0.478 56.324 55.803 0.072 0.000 0.964 18 Q CB 0.511 29.282 28.738 0.054 0.000 1.025 18 Q HN 0.406 nan 8.270 nan 0.000 0.465 19 A N -0.771 122.047 122.820 -0.004 0.000 1.485 19 A HA -0.053 4.267 4.320 0.000 0.000 0.211 19 A C 1.454 179.003 177.584 -0.058 0.000 1.759 19 A CA 0.547 52.577 52.037 -0.012 0.000 1.385 19 A CB -0.657 18.346 19.000 0.006 0.000 1.293 19 A HN 0.414 nan 8.150 nan 0.000 0.400 20 M N -0.875 118.592 119.600 -0.221 0.000 2.267 20 M HA 0.147 4.627 4.480 0.000 0.000 0.263 20 M C 1.537 177.744 176.300 -0.155 0.000 1.063 20 M CA 2.072 57.198 55.300 -0.289 0.000 1.090 20 M CB -0.783 31.436 32.600 -0.635 0.000 1.392 20 M HN 0.275 nan 8.290 nan 0.000 0.422 21 F N 0.060 119.948 119.950 -0.104 0.000 2.512 21 F HA 0.126 4.653 4.527 0.000 0.000 0.296 21 F C 2.758 178.533 175.800 -0.041 0.000 1.110 21 F CA 0.203 58.163 58.000 -0.067 0.000 1.446 21 F CB -0.063 38.900 39.000 -0.061 0.000 1.092 21 F HN 0.192 nan 8.300 nan 0.000 0.554 22 R N 0.681 121.265 120.500 0.141 0.000 2.093 22 R HA -0.073 4.268 4.340 0.000 0.000 0.224 22 R C 1.464 177.801 176.300 0.061 0.000 1.101 22 R CA 1.291 57.439 56.100 0.079 0.000 0.979 22 R CB -0.081 30.247 30.300 0.045 0.000 0.877 22 R HN 0.144 nan 8.270 nan 0.000 0.441 23 N N 0.281 119.009 118.700 0.046 0.000 2.467 23 N HA -0.103 4.637 4.740 0.000 0.000 0.184 23 N C 1.361 176.902 175.510 0.052 0.000 1.106 23 N CA 0.796 53.870 53.050 0.041 0.000 0.892 23 N CB 0.179 38.678 38.487 0.020 0.000 0.969 23 N HN 0.356 nan 8.380 nan 0.000 0.454 24 M N 0.092 119.736 119.600 0.073 0.000 2.557 24 M HA 0.193 4.673 4.480 0.000 0.000 0.262 24 M C 1.872 178.223 176.300 0.085 0.000 1.168 24 M CA 0.555 55.907 55.300 0.086 0.000 1.194 24 M CB 0.135 32.818 32.600 0.138 0.000 1.311 24 M HN 0.052 nan 8.290 nan 0.000 0.489 25 A N 0.235 123.105 122.820 0.085 0.000 1.902 25 A HA -0.021 4.299 4.320 0.000 0.000 0.217 25 A C 2.192 179.804 177.584 0.047 0.000 1.181 25 A CA 1.799 53.865 52.037 0.048 0.000 0.623 25 A CB -1.713 17.302 19.000 0.025 0.000 0.818 25 A HN 0.636 nan 8.150 nan 0.000 0.443 26 G N -1.416 107.416 108.800 0.054 0.000 2.471 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 26 G C 1.784 176.729 174.900 0.074 0.000 1.125 26 G CA 1.325 46.457 45.100 0.053 0.000 0.775 26 G HN 0.523 nan 8.290 nan 0.000 0.548 27 S N -0.383 115.374 115.700 0.095 0.000 2.406 27 S HA 0.100 4.570 4.470 0.000 0.000 0.224 27 S C 2.099 176.809 174.600 0.184 0.000 1.030 27 S CA 0.205 58.496 58.200 0.152 0.000 0.958 27 S CB -0.223 63.046 63.200 0.115 0.000 0.811 27 S HN 0.234 nan 8.310 nan 0.000 0.489 28 L N 1.751 123.043 121.223 0.115 0.000 2.265 28 L HA 0.009 4.349 4.340 0.000 0.000 0.215 28 L C 1.833 178.764 176.870 0.102 0.000 1.117 28 L CA 1.367 56.271 54.840 0.107 0.000 0.782 28 L CB -0.718 41.381 42.059 0.067 0.000 0.914 28 L HN 0.245 nan 8.230 nan 0.000 0.441 29 V N -0.144 119.817 119.914 0.079 0.000 2.649 29 V HA -0.116 4.004 4.120 0.000 0.000 0.248 29 V C 2.647 178.761 176.094 0.033 0.000 1.054 29 V CA 0.997 63.326 62.300 0.049 0.000 1.073 29 V CB -0.293 31.541 31.823 0.019 0.000 0.699 29 V HN 0.424 nan 8.190 nan 0.000 0.463 30 R N -0.418 120.106 120.500 0.039 0.000 2.066 30 R HA -0.112 4.228 4.340 0.000 0.000 0.232 30 R C 2.037 178.184 176.300 -0.254 0.000 1.131 30 R CA 1.791 57.825 56.100 -0.109 0.000 0.955 30 R CB -0.163 30.061 30.300 -0.127 0.000 0.851 30 R HN 0.626 nan 8.270 nan 0.000 0.432 31 H N -1.098 117.996 119.070 0.040 0.000 2.750 31 H HA 0.207 4.763 4.556 0.000 0.000 0.263 31 H C 0.071 175.430 175.328 0.053 0.000 0.964 31 H CA 0.175 56.250 56.048 0.045 0.000 1.205 31 H CB 0.632 30.424 29.762 0.050 0.000 1.454 31 H HN 0.174 nan 8.280 nan 0.000 0.503 32 E N -0.794 119.507 120.200 0.168 0.000 3.799 32 E HA -0.201 4.149 4.350 0.000 0.000 0.320 32 E C -0.674 176.007 176.600 0.135 0.000 0.760 32 E CA 1.028 57.506 56.400 0.130 0.000 1.153 32 E CB -1.887 27.878 29.700 0.108 0.000 1.589 32 E HN 0.476 nan 8.360 nan 0.000 0.448 33 I N -1.683 118.985 120.570 0.162 0.000 2.692 33 I HA 0.637 4.807 4.170 0.000 0.000 0.293 33 I C -0.628 175.582 176.117 0.156 0.000 1.200 33 I CA -1.001 60.398 61.300 0.166 0.000 1.036 33 I CB 1.672 39.767 38.000 0.159 0.000 1.258 33 I HN -0.005 nan 8.210 nan 0.000 0.421 34 I N 3.691 124.360 120.570 0.165 0.000 2.775 34 I HA 0.413 4.583 4.170 0.000 0.000 0.295 34 I C -1.061 175.025 176.117 -0.053 0.000 1.287 34 I CA -0.892 60.441 61.300 0.054 0.000 1.029 34 I CB 2.742 40.754 38.000 0.020 0.000 1.282 34 I HN 0.592 nan 8.210 nan 0.000 0.426 35 K N 2.792 123.052 120.400 -0.233 0.000 2.457 35 K HA 0.416 4.736 4.320 0.000 0.000 0.226 35 K C -0.242 176.207 176.600 -0.251 0.000 1.114 35 K CA -0.460 55.522 56.287 -0.508 0.000 1.089 35 K CB 0.935 32.980 32.500 -0.757 0.000 1.739 35 K HN 0.444 nan 8.250 nan 0.000 0.473 36 T N -0.060 114.406 114.554 -0.146 0.000 2.902 36 T HA 0.288 4.638 4.350 0.000 0.000 0.287 36 T C -0.145 174.521 174.700 -0.056 0.000 1.048 36 T CA -0.560 61.495 62.100 -0.075 0.000 0.941 36 T CB 0.593 69.448 68.868 -0.022 0.000 1.432 36 T HN 0.458 nan 8.240 nan 0.000 0.586 37 T N 2.472 117.014 114.554 -0.020 0.000 2.919 37 T HA 0.171 4.521 4.350 0.000 0.000 0.302 37 T C 1.497 176.205 174.700 0.014 0.000 1.031 37 T CA -0.273 61.825 62.100 -0.004 0.000 1.127 37 T CB 0.782 69.653 68.868 0.004 0.000 0.952 37 T HN 0.524 nan 8.240 nan 0.000 0.540 38 L N 4.773 126.007 121.223 0.019 0.000 1.971 38 L HA -0.056 4.284 4.340 0.000 0.000 0.215 38 L C -0.831 176.059 176.870 0.033 0.000 1.072 38 L CA 2.158 57.015 54.840 0.028 0.000 0.758 38 L CB -1.107 40.974 42.059 0.037 0.000 0.889 38 L HN 0.510 nan 8.230 nan 0.000 0.433 39 P HA -0.196 nan 4.420 nan 0.000 0.215 39 P C 1.174 178.525 177.300 0.085 0.000 1.157 39 P CA 1.760 64.890 63.100 0.050 0.000 0.868 39 P CB -0.116 31.612 31.700 0.047 0.000 0.788 40 K N -0.681 119.784 120.400 0.108 0.000 2.211 40 K HA -0.105 4.215 4.320 0.000 0.000 0.204 40 K C 2.008 178.711 176.600 0.171 0.000 1.047 40 K CA 1.523 57.939 56.287 0.215 0.000 0.935 40 K CB -0.540 32.047 32.500 0.146 0.000 0.728 40 K HN 0.111 nan 8.250 nan 0.000 0.452 41 A N 2.071 124.934 122.820 0.072 0.000 1.843 41 A HA -0.115 4.205 4.320 0.000 0.000 0.213 41 A C 1.756 179.329 177.584 -0.019 0.000 1.202 41 A CA 0.998 53.051 52.037 0.026 0.000 0.607 41 A CB -0.235 18.779 19.000 0.023 0.000 0.847 41 A HN 0.164 nan 8.150 nan 0.000 0.445 42 K N -0.112 120.282 120.400 -0.010 0.000 2.442 42 K HA -0.135 4.185 4.320 0.000 0.000 0.200 42 K C 1.469 178.025 176.600 -0.074 0.000 1.045 42 K CA 1.184 57.452 56.287 -0.032 0.000 0.937 42 K CB 0.018 32.511 32.500 -0.011 0.000 0.757 42 K HN 0.415 nan 8.250 nan 0.000 0.474 43 E N 0.632 120.772 120.200 -0.099 0.000 2.110 43 E HA -0.038 4.312 4.350 0.000 0.000 0.193 43 E C 1.893 178.224 176.600 -0.449 0.000 0.950 43 E CA 0.296 56.547 56.400 -0.248 0.000 0.840 43 E CB -0.225 29.364 29.700 -0.184 0.000 0.809 43 E HN 0.123 nan 8.360 nan 0.000 0.465 44 L N 2.218 123.198 121.223 -0.405 0.000 2.189 44 L HA -0.175 4.165 4.340 0.000 0.000 0.214 44 L C 2.352 179.093 176.870 -0.216 0.000 1.097 44 L CA 1.731 56.364 54.840 -0.343 0.000 0.764 44 L CB -0.461 41.542 42.059 -0.093 0.000 0.900 44 L HN 0.014 nan 8.230 nan 0.000 0.436 45 R N 0.784 121.187 120.500 -0.161 0.000 2.097 45 R HA -0.184 4.156 4.340 0.000 0.000 0.236 45 R C 1.317 177.536 176.300 -0.135 0.000 1.135 45 R CA 2.021 58.049 56.100 -0.120 0.000 0.934 45 R CB -0.313 29.927 30.300 -0.100 0.000 0.846 45 R HN 0.565 nan 8.270 nan 0.000 0.431 46 R N 0.451 120.855 120.500 -0.159 0.000 4.779 46 R HA 0.110 4.450 4.340 0.000 0.000 0.217 46 R C 0.250 176.455 176.300 -0.158 0.000 1.934 46 R CA -0.160 55.856 56.100 -0.141 0.000 1.623 46 R CB 0.506 30.730 30.300 -0.126 0.000 1.364 46 R HN 0.130 nan 8.270 nan 0.000 0.799 47 V N -1.263 118.561 119.914 -0.150 0.000 3.359 47 V HA -0.089 4.031 4.120 0.000 0.000 0.204 47 V C 1.818 177.867 176.094 -0.076 0.000 1.410 47 V CA 0.520 62.738 62.300 -0.136 0.000 1.303 47 V CB 0.408 32.102 31.823 -0.215 0.000 1.198 47 V HN 0.261 nan 8.190 nan 0.000 0.531 48 V N -0.447 119.426 119.914 -0.068 0.000 2.302 48 V HA -0.075 4.045 4.120 0.000 0.000 0.243 48 V C 2.178 178.268 176.094 -0.006 0.000 1.036 48 V CA 1.967 64.244 62.300 -0.038 0.000 1.020 48 V CB -1.114 30.690 31.823 -0.032 0.000 0.657 48 V HN 0.569 nan 8.190 nan 0.000 0.453 49 E N 1.280 121.493 120.200 0.021 0.000 2.108 49 E HA -0.238 4.112 4.350 0.000 0.000 0.203 49 E C 0.167 176.862 176.600 0.159 0.000 1.022 49 E CA 2.245 58.737 56.400 0.154 0.000 0.823 49 E CB -1.665 28.005 29.700 -0.050 0.000 0.744 49 E HN 0.532 nan 8.360 nan 0.000 0.456 50 P HA -0.140 nan 4.420 nan 0.000 0.215 50 P C 1.409 178.729 177.300 0.033 0.000 1.157 50 P CA 0.902 64.025 63.100 0.039 0.000 0.863 50 P CB 0.023 31.723 31.700 -0.001 0.000 0.787 51 L N -1.117 120.104 121.223 -0.003 0.000 2.042 51 L HA -0.171 4.169 4.340 0.000 0.000 0.210 51 L C 2.396 179.213 176.870 -0.088 0.000 1.076 51 L CA 1.740 56.554 54.840 -0.042 0.000 0.749 51 L CB -1.459 40.563 42.059 -0.061 0.000 0.893 51 L HN -0.028 nan 8.230 nan 0.000 0.432 52 I N -1.327 119.184 120.570 -0.098 0.000 2.252 52 I HA -0.284 3.886 4.170 0.000 0.000 0.245 52 I C 2.214 178.239 176.117 -0.152 0.000 1.102 52 I CA 1.336 62.504 61.300 -0.220 0.000 1.385 52 I CB -0.503 37.195 38.000 -0.504 0.000 1.064 52 I HN 0.246 nan 8.210 nan 0.000 0.414 53 T N 1.344 115.917 114.554 0.032 0.000 2.778 53 T HA -0.201 4.149 4.350 0.000 0.000 0.269 53 T C 1.766 176.515 174.700 0.082 0.000 1.050 53 T CA 1.376 63.555 62.100 0.132 0.000 1.137 53 T CB -0.273 68.707 68.868 0.187 0.000 0.860 53 T HN 0.206 nan 8.240 nan 0.000 0.468 54 L N 1.127 122.387 121.223 0.060 0.000 2.270 54 L HA 0.391 4.731 4.340 0.000 0.000 0.210 54 L C 2.433 179.413 176.870 0.182 0.000 1.104 54 L CA 1.226 56.130 54.840 0.107 0.000 0.804 54 L CB -0.885 41.229 42.059 0.092 0.000 0.937 54 L HN 0.161 nan 8.230 nan 0.000 0.450 55 A N -0.436 122.395 122.820 0.018 0.000 2.125 55 A HA -0.133 4.187 4.320 0.000 0.000 0.219 55 A C 2.128 179.866 177.584 0.256 0.000 1.156 55 A CA 1.110 53.123 52.037 -0.039 0.000 0.671 55 A CB -0.500 18.332 19.000 -0.281 0.000 0.794 55 A HN 0.401 nan 8.150 nan 0.000 0.459 56 K N 0.252 120.743 120.400 0.152 0.000 2.020 56 K HA -0.089 4.231 4.320 0.000 0.000 0.212 56 K C 0.456 177.149 176.600 0.154 0.000 1.050 56 K CA 1.333 57.699 56.287 0.131 0.000 0.929 56 K CB -0.973 31.587 32.500 0.099 0.000 0.714 56 K HN 0.447 nan 8.250 nan 0.000 0.443 57 T N 1.559 116.211 114.554 0.163 0.000 2.909 57 T HA 0.131 4.481 4.350 0.000 0.000 0.286 57 T C 0.358 175.058 174.700 0.000 0.000 1.002 57 T CA -0.681 61.468 62.100 0.082 0.000 1.074 57 T CB 1.835 70.736 68.868 0.055 0.000 0.984 57 T HN 0.059 nan 8.240 nan 0.000 0.495 58 D N 1.129 121.445 120.400 -0.141 0.000 2.428 58 D HA 0.413 5.053 4.640 0.000 0.000 0.272 58 D C 0.020 176.114 176.300 -0.343 0.000 1.195 58 D CA 0.791 54.550 54.000 -0.401 0.000 1.105 58 D CB 0.191 40.836 40.800 -0.257 0.000 1.109 58 D HN 0.816 nan 8.370 nan 0.000 0.433 59 S N -1.777 113.767 115.700 -0.261 0.000 3.161 59 S HA -0.154 4.316 4.470 0.000 0.000 0.856 59 S C -0.274 174.218 174.600 -0.180 0.000 1.047 59 S CA -0.017 58.080 58.200 -0.170 0.000 1.225 59 S CB -1.450 61.685 63.200 -0.108 0.000 0.864 59 S HN 0.373 nan 8.310 nan 0.000 0.251 60 V N 3.340 123.185 119.914 -0.114 0.000 2.085 60 V HA 0.503 4.623 4.120 0.000 0.000 0.282 60 V C 1.514 177.580 176.094 -0.046 0.000 1.787 60 V CA 1.228 63.479 62.300 -0.083 0.000 1.715 60 V CB -1.459 30.331 31.823 -0.056 0.000 1.501 60 V HN 1.496 nan 8.190 nan 0.000 0.506 61 A N 1.131 123.921 122.820 -0.050 0.000 1.554 61 A HA 0.092 4.412 4.320 0.000 0.000 0.198 61 A C 1.522 179.123 177.584 0.028 0.000 1.649 61 A CA 0.342 52.378 52.037 -0.002 0.000 1.362 61 A CB -0.114 18.883 19.000 -0.005 0.000 1.254 61 A HN 0.429 nan 8.150 nan 0.000 0.492 62 N N -0.174 118.529 118.700 0.004 0.000 2.513 62 N HA -0.145 4.595 4.740 0.000 0.000 0.187 62 N C 1.718 177.358 175.510 0.217 0.000 1.056 62 N CA 1.044 54.150 53.050 0.093 0.000 0.907 62 N CB 0.006 38.536 38.487 0.072 0.000 0.954 62 N HN 0.437 nan 8.380 nan 0.000 0.445 63 R N 1.315 121.836 120.500 0.035 0.000 2.066 63 R HA 0.128 4.468 4.340 0.000 0.000 0.224 63 R C 2.141 178.586 176.300 0.241 0.000 1.122 63 R CA 0.804 56.987 56.100 0.139 0.000 0.974 63 R CB 0.176 30.407 30.300 -0.115 0.000 0.871 63 R HN 0.072 nan 8.270 nan 0.000 0.435 64 R N 0.114 120.706 120.500 0.154 0.000 2.066 64 R HA -0.108 4.233 4.340 0.000 0.000 0.232 64 R C 2.152 178.586 176.300 0.224 0.000 1.131 64 R CA 1.371 57.595 56.100 0.206 0.000 0.955 64 R CB -0.652 29.729 30.300 0.136 0.000 0.851 64 R HN 0.172 nan 8.270 nan 0.000 0.432 65 L N 1.015 122.335 121.223 0.162 0.000 2.191 65 L HA -0.070 4.270 4.340 0.000 0.000 0.212 65 L C 2.081 179.042 176.870 0.152 0.000 1.103 65 L CA 1.683 56.600 54.840 0.129 0.000 0.769 65 L CB -0.505 41.617 42.059 0.105 0.000 0.908 65 L HN 0.124 nan 8.230 nan 0.000 0.438 66 A N -1.411 121.546 122.820 0.228 0.000 2.016 66 A HA -0.151 4.169 4.320 0.000 0.000 0.217 66 A C 2.101 179.826 177.584 0.235 0.000 1.162 66 A CA 1.159 53.324 52.037 0.214 0.000 0.662 66 A CB -0.905 18.281 19.000 0.310 0.000 0.812 66 A HN 0.491 nan 8.150 nan 0.000 0.450 67 F N 1.024 121.029 119.950 0.091 0.000 2.367 67 F HA 0.159 4.686 4.527 0.000 0.000 0.298 67 F C 2.264 178.092 175.800 0.046 0.000 1.094 67 F CA 0.140 58.179 58.000 0.064 0.000 1.409 67 F CB -0.665 38.374 39.000 0.065 0.000 1.064 67 F HN 0.267 nan 8.300 nan 0.000 0.528 68 A N 2.074 124.895 122.820 0.001 0.000 1.836 68 A HA -0.148 4.172 4.320 0.000 0.000 0.215 68 A C 1.262 178.777 177.584 -0.114 0.000 1.214 68 A CA 1.314 53.286 52.037 -0.108 0.000 0.636 68 A CB -0.947 18.044 19.000 -0.015 0.000 0.847 68 A HN 0.330 nan 8.150 nan 0.000 0.451 69 R N 0.390 120.872 120.500 -0.030 0.000 2.694 69 R HA 0.275 4.615 4.340 0.000 0.000 0.268 69 R C 0.155 176.450 176.300 -0.009 0.000 1.061 69 R CA 0.690 56.778 56.100 -0.019 0.000 1.133 69 R CB -1.455 28.848 30.300 0.004 0.000 1.020 69 R HN 1.175 nan 8.270 nan 0.000 0.475 70 T N -1.605 112.947 114.554 -0.002 0.000 2.781 70 T HA -0.175 4.175 4.350 0.000 0.000 0.476 70 T C 0.472 175.194 174.700 0.035 0.000 0.785 70 T CA 0.816 62.931 62.100 0.025 0.000 2.497 70 T CB -0.789 68.103 68.868 0.041 0.000 1.663 70 T HN 0.847 nan 8.240 nan 0.000 0.547 71 R N 0.743 121.225 120.500 -0.030 0.000 2.395 71 R HA 0.090 4.430 4.340 0.000 0.000 0.203 71 R C 0.487 176.918 176.300 0.219 0.000 1.076 71 R CA 0.453 56.496 56.100 -0.096 0.000 1.059 71 R CB -0.137 30.076 30.300 -0.147 0.000 0.860 71 R HN 0.736 nan 8.270 nan 0.000 0.476 72 D N -0.799 119.724 120.400 0.204 0.000 2.339 72 D HA 0.010 4.650 4.640 0.000 0.000 0.241 72 D C 0.209 176.647 176.300 0.231 0.000 1.183 72 D CA -0.044 54.075 54.000 0.198 0.000 0.859 72 D CB 0.769 41.635 40.800 0.109 0.000 1.067 72 D HN -0.034 nan 8.370 nan 0.000 0.484 73 N N 2.541 121.356 118.700 0.193 0.000 2.494 73 N HA -0.099 4.641 4.740 0.000 0.000 0.182 73 N C 1.230 176.745 175.510 0.008 0.000 1.076 73 N CA 0.424 53.480 53.050 0.008 0.000 0.908 73 N CB 0.218 38.591 38.487 -0.189 0.000 0.967 73 N HN 0.571 nan 8.380 nan 0.000 0.449 74 E N -0.304 119.917 120.200 0.035 0.000 2.299 74 E HA -0.064 4.286 4.350 0.000 0.000 0.193 74 E C 1.502 178.112 176.600 0.016 0.000 0.998 74 E CA 0.683 57.094 56.400 0.018 0.000 0.851 74 E CB 0.091 29.802 29.700 0.018 0.000 0.795 74 E HN 0.549 nan 8.360 nan 0.000 0.492 75 I N -1.624 118.964 120.570 0.030 0.000 3.035 75 I HA -0.013 4.157 4.170 0.000 0.000 0.271 75 I C 2.091 178.201 176.117 -0.013 0.000 1.190 75 I CA 0.262 61.567 61.300 0.010 0.000 1.472 75 I CB -0.244 37.767 38.000 0.019 0.000 1.116 75 I HN -0.014 nan 8.210 nan 0.000 0.443 76 V N -0.192 119.736 119.914 0.023 0.000 2.867 76 V HA 0.025 4.145 4.120 0.000 0.000 0.260 76 V C 2.504 178.632 176.094 0.057 0.000 1.099 76 V CA 1.425 63.737 62.300 0.020 0.000 1.122 76 V CB -1.483 30.421 31.823 0.134 0.000 0.708 76 V HN 0.460 nan 8.190 nan 0.000 0.490 77 A N 0.666 123.513 122.820 0.045 0.000 1.903 77 A HA 0.018 4.338 4.320 0.000 0.000 0.213 77 A C 2.211 179.813 177.584 0.029 0.000 1.185 77 A CA 1.411 53.484 52.037 0.061 0.000 0.628 77 A CB -0.533 18.484 19.000 0.029 0.000 0.830 77 A HN 0.494 nan 8.150 nan 0.000 0.446 78 K N -0.261 120.135 120.400 -0.007 0.000 2.152 78 K HA -0.004 4.316 4.320 0.000 0.000 0.206 78 K C 0.426 176.998 176.600 -0.048 0.000 1.048 78 K CA 0.711 56.985 56.287 -0.021 0.000 0.933 78 K CB -0.630 31.856 32.500 -0.024 0.000 0.721 78 K HN 0.455 nan 8.250 nan 0.000 0.447 79 L N 0.062 121.211 121.223 -0.123 0.000 2.439 79 L HA 0.119 4.459 4.340 0.000 0.000 0.261 79 L C 0.554 177.301 176.870 -0.206 0.000 1.153 79 L CA -0.091 54.567 54.840 -0.303 0.000 0.808 79 L CB 0.232 41.925 42.059 -0.609 0.000 1.126 79 L HN 0.221 nan 8.230 nan 0.000 0.460 80 F N -1.202 118.750 119.950 0.003 0.000 2.551 80 F HA -0.442 4.085 4.527 0.000 0.000 0.704 80 F C 1.565 177.356 175.800 -0.014 0.000 0.486 80 F CA 1.846 59.843 58.000 -0.005 0.000 0.741 80 F CB -1.512 37.486 39.000 -0.003 0.000 1.617 80 F HN 0.585 nan 8.300 nan 0.000 0.268 81 N N 0.376 119.190 118.700 0.190 0.000 2.174 81 N HA 0.049 4.789 4.740 0.000 0.000 0.191 81 N C 1.502 177.029 175.510 0.028 0.000 1.059 81 N CA 1.430 54.532 53.050 0.086 0.000 0.889 81 N CB -0.645 37.883 38.487 0.069 0.000 1.069 81 N HN 0.543 nan 8.380 nan 0.000 0.461 82 E N 0.144 120.348 120.200 0.007 0.000 1.949 82 E HA -0.086 4.264 4.350 0.000 0.000 0.205 82 E C 0.999 177.571 176.600 -0.048 0.000 0.957 82 E CA 1.100 57.486 56.400 -0.024 0.000 0.886 82 E CB -0.404 29.283 29.700 -0.021 0.000 0.824 82 E HN 0.320 nan 8.360 nan 0.000 0.555 83 L N -0.264 120.940 121.223 -0.031 0.000 2.949 83 L HA 0.244 4.584 4.340 0.000 0.000 0.263 83 L C 1.019 177.898 176.870 0.014 0.000 1.190 83 L CA 0.775 55.610 54.840 -0.008 0.000 1.022 83 L CB -0.802 41.333 42.059 0.128 0.000 1.313 83 L HN 0.172 nan 8.230 nan 0.000 0.413 84 G N 0.452 109.238 108.800 -0.023 0.000 2.695 84 G HA2 0.090 4.050 3.960 0.000 0.000 0.219 84 G HA3 0.090 4.050 3.960 0.000 0.000 0.219 84 G C -0.818 174.079 174.900 -0.005 0.000 1.295 84 G CA 0.299 45.408 45.100 0.015 0.000 0.882 84 G HN 0.392 nan 8.290 nan 0.000 0.570 85 P HA 0.030 nan 4.420 nan 0.000 0.226 85 P C 1.824 179.034 177.300 -0.150 0.000 1.153 85 P CA 0.360 63.430 63.100 -0.050 0.000 0.777 85 P CB 0.095 31.773 31.700 -0.037 0.000 0.794 86 R N -0.930 119.394 120.500 -0.294 0.000 2.174 86 R HA -0.137 4.203 4.340 0.000 0.000 0.253 86 R C 0.682 176.495 176.300 -0.812 0.000 1.165 86 R CA 1.393 57.112 56.100 -0.634 0.000 0.984 86 R CB -0.949 28.769 30.300 -0.970 0.000 0.873 86 R HN 0.351 nan 8.270 nan 0.000 0.456 87 F N -1.480 118.412 119.950 -0.097 0.000 2.805 87 F HA 0.382 4.909 4.527 0.000 0.000 0.317 87 F C 1.302 177.079 175.800 -0.039 0.000 1.146 87 F CA -0.339 57.615 58.000 -0.077 0.000 1.265 87 F CB 0.112 38.926 39.000 -0.310 0.000 0.992 87 F HN -0.148 nan 8.300 nan 0.000 0.511 88 A N 0.017 122.871 122.820 0.058 0.000 2.259 88 A HA -0.041 4.279 4.320 0.000 0.000 0.212 88 A C 1.806 179.440 177.584 0.082 0.000 1.178 88 A CA 1.756 53.830 52.037 0.062 0.000 0.734 88 A CB -0.597 18.417 19.000 0.023 0.000 0.774 88 A HN 0.367 nan 8.150 nan 0.000 0.481 89 S N -2.391 113.374 115.700 0.107 0.000 2.744 89 S HA 0.324 4.794 4.470 0.000 0.000 0.265 89 S C 0.472 175.162 174.600 0.150 0.000 1.065 89 S CA -0.461 57.801 58.200 0.103 0.000 1.191 89 S CB -0.000 63.238 63.200 0.064 0.000 1.150 89 S HN 0.360 nan 8.310 nan 0.000 0.646 90 R N 1.919 122.569 120.500 0.249 0.000 2.594 90 R HA 0.636 4.976 4.340 0.000 0.000 0.272 90 R C 1.236 177.698 176.300 0.270 0.000 1.074 90 R CA 0.718 57.011 56.100 0.321 0.000 1.105 90 R CB 0.360 31.025 30.300 0.607 0.000 1.008 90 R HN 0.260 nan 8.270 nan 0.000 0.472 91 A N 2.215 125.111 122.820 0.127 0.000 2.067 91 A HA 0.180 4.500 4.320 0.000 0.000 0.217 91 A C 1.330 178.861 177.584 -0.089 0.000 1.156 91 A CA 1.307 53.366 52.037 0.038 0.000 0.683 91 A CB -0.091 18.907 19.000 -0.002 0.000 0.808 91 A HN 0.911 nan 8.150 nan 0.000 0.455 92 G N -2.655 105.949 108.800 -0.326 0.000 3.246 92 G HA2 0.045 4.006 3.960 0.000 0.000 0.218 92 G HA3 0.045 4.006 3.960 0.000 0.000 0.218 92 G C 0.863 175.049 174.900 -1.190 0.000 0.978 92 G CA 0.147 44.625 45.100 -1.036 0.000 0.825 92 G HN 1.099 nan 8.290 nan 0.000 0.546 93 G N 1.103 109.584 108.800 -0.532 0.000 3.263 93 G HA2 0.325 4.285 3.960 0.000 0.000 0.246 93 G HA3 0.325 4.285 3.960 0.000 0.000 0.246 93 G C 0.883 175.645 174.900 -0.230 0.000 0.982 93 G CA 0.312 45.221 45.100 -0.319 0.000 1.897 93 G HN 0.403 nan 8.290 nan 0.000 0.624 94 Y N -0.110 120.025 120.300 -0.275 0.000 2.574 94 Y HA 0.097 4.647 4.550 0.000 0.000 0.294 94 Y C 1.769 177.491 175.900 -0.297 0.000 1.142 94 Y CA -0.133 57.630 58.100 -0.561 0.000 1.314 94 Y CB -0.478 37.347 38.460 -1.058 0.000 0.991 94 Y HN 0.212 nan 8.280 nan 0.000 0.555 95 T N 0.002 114.504 114.554 -0.086 0.000 2.912 95 T HA 0.671 5.021 4.350 0.000 0.000 0.288 95 T C -0.804 173.886 174.700 -0.016 0.000 1.030 95 T CA -0.727 61.352 62.100 -0.034 0.000 1.020 95 T CB 1.467 70.307 68.868 -0.047 0.000 1.056 95 T HN 0.082 nan 8.240 nan 0.000 0.480 96 R N 1.715 122.225 120.500 0.017 0.000 2.912 96 R HA 0.677 5.018 4.340 0.000 0.000 0.262 96 R C 0.195 176.518 176.300 0.038 0.000 1.057 96 R CA -0.454 55.661 56.100 0.024 0.000 0.981 96 R CB 0.836 31.159 30.300 0.039 0.000 1.201 96 R HN 0.580 nan 8.270 nan 0.000 0.484 97 I N -1.171 119.426 120.570 0.045 0.000 4.607 97 I HA 0.369 4.539 4.170 0.000 0.000 0.324 97 I C -0.460 175.722 176.117 0.108 0.000 1.279 97 I CA -0.222 61.117 61.300 0.065 0.000 1.286 97 I CB 0.039 38.062 38.000 0.039 0.000 1.265 97 I HN 0.233 nan 8.210 nan 0.000 0.446 98 L N 3.379 124.655 121.223 0.088 0.000 3.798 98 L HA -0.235 4.105 4.340 0.000 0.000 0.582 98 L C 0.355 177.317 176.870 0.154 0.000 1.096 98 L CA 0.917 55.819 54.840 0.103 0.000 0.892 98 L CB -2.204 39.908 42.059 0.089 0.000 1.181 98 L HN 0.594 nan 8.230 nan 0.000 0.772 99 K N 1.001 121.458 120.400 0.096 0.000 2.286 99 K HA 0.295 4.615 4.320 0.000 0.000 0.256 99 K C 1.094 177.753 176.600 0.098 0.000 0.999 99 K CA 0.423 56.762 56.287 0.087 0.000 0.908 99 K CB 0.679 33.212 32.500 0.055 0.000 0.981 99 K HN 0.815 nan 8.250 nan 0.000 0.500 100 C N -2.849 116.498 119.300 0.079 0.000 5.362 100 C HA 0.268 4.728 4.460 0.000 0.000 0.423 100 C C 1.075 176.091 174.990 0.043 0.000 0.913 100 C CA -0.004 59.048 59.018 0.057 0.000 2.429 100 C CB -1.147 26.671 27.740 0.129 0.000 2.750 100 C HN 1.093 nan 8.230 nan 0.000 0.380 101 G N 1.168 110.031 108.800 0.105 0.000 2.909 101 G HA2 0.143 4.103 3.960 0.000 0.000 0.385 101 G HA3 0.143 4.103 3.960 0.000 0.000 0.385 101 G C -0.420 174.723 174.900 0.404 0.000 1.436 101 G CA 0.621 45.866 45.100 0.241 0.000 0.949 101 G HN 1.845 nan 8.290 nan 0.000 0.556 102 F N -2.261 117.683 119.950 -0.010 0.000 2.155 102 F HA -0.083 4.444 4.527 0.000 0.000 0.483 102 F C 0.693 176.484 175.800 -0.015 0.000 1.244 102 F CA 1.001 58.996 58.000 -0.008 0.000 1.560 102 F CB -0.868 38.132 39.000 -0.000 0.000 2.469 102 F HN 0.950 nan 8.300 nan 0.000 0.732 103 R N 2.009 122.552 120.500 0.071 0.000 2.782 103 R HA 0.883 5.223 4.340 0.000 0.000 0.258 103 R C 1.050 177.361 176.300 0.020 0.000 1.055 103 R CA 0.028 56.148 56.100 0.033 0.000 1.065 103 R CB 1.448 31.746 30.300 -0.005 0.000 1.172 103 R HN 0.549 nan 8.270 nan 0.000 0.510 104 A N 1.500 124.328 122.820 0.014 0.000 1.819 104 A HA 0.023 4.343 4.320 0.000 0.000 0.215 104 A C 1.894 179.474 177.584 -0.008 0.000 1.226 104 A CA 1.473 53.516 52.037 0.010 0.000 0.608 104 A CB -1.784 17.222 19.000 0.009 0.000 0.877 104 A HN 0.893 nan 8.150 nan 0.000 0.452 105 G N 0.723 109.516 108.800 -0.012 0.000 2.739 105 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 105 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 105 G C 0.391 175.272 174.900 -0.031 0.000 1.298 105 G CA 1.288 46.376 45.100 -0.019 0.000 0.804 105 G HN 0.776 nan 8.290 nan 0.000 0.623 106 D N -1.089 119.289 120.400 -0.038 0.000 2.264 106 D HA 0.113 4.753 4.640 0.000 0.000 0.249 106 D C 0.651 176.902 176.300 -0.082 0.000 1.070 106 D CA -0.758 53.209 54.000 -0.055 0.000 0.912 106 D CB 0.705 41.476 40.800 -0.048 0.000 1.193 106 D HN 0.250 nan 8.370 nan 0.000 0.427 107 N N 0.604 119.230 118.700 -0.122 0.000 2.626 107 N HA -0.082 4.658 4.740 0.000 0.000 0.193 107 N C -0.090 175.277 175.510 -0.239 0.000 1.213 107 N CA -0.361 52.556 53.050 -0.222 0.000 0.914 107 N CB -0.045 38.286 38.487 -0.261 0.000 0.994 107 N HN 0.607 nan 8.380 nan 0.000 0.447 108 A N 2.277 125.020 122.820 -0.129 0.000 2.584 108 A HA 0.059 4.379 4.320 0.000 0.000 0.239 108 A C -2.163 175.387 177.584 -0.056 0.000 1.043 108 A CA -0.661 51.325 52.037 -0.085 0.000 0.756 108 A CB 0.026 18.997 19.000 -0.049 0.000 0.963 108 A HN 0.256 nan 8.150 nan 0.000 0.511 109 P HA 0.169 nan 4.420 nan 0.000 0.284 109 P C -0.249 177.088 177.300 0.061 0.000 1.343 109 P CA -0.162 62.990 63.100 0.086 0.000 0.826 109 P CB 0.806 32.570 31.700 0.105 0.000 0.956 110 M N 2.830 122.465 119.600 0.058 0.000 1.921 110 M HA 0.605 5.085 4.480 0.000 0.000 0.243 110 M C 0.889 177.181 176.300 -0.012 0.000 1.280 110 M CA -0.388 54.905 55.300 -0.012 0.000 0.988 110 M CB 0.121 32.682 32.600 -0.065 0.000 1.336 110 M HN 0.422 nan 8.290 nan 0.000 0.496 111 A N -0.783 121.987 122.820 -0.084 0.000 4.431 111 A HA 0.732 5.052 4.320 0.000 0.000 0.247 111 A C -1.888 175.622 177.584 -0.123 0.000 0.974 111 A CA -0.306 51.712 52.037 -0.030 0.000 0.633 111 A CB 1.082 20.091 19.000 0.016 0.000 1.698 111 A HN 0.661 nan 8.150 nan 0.000 0.843 112 Y N -0.604 119.708 120.300 0.020 0.000 2.681 112 Y HA 0.343 4.894 4.550 0.000 0.000 0.280 112 Y C -0.523 175.388 175.900 0.018 0.000 1.079 112 Y CA -0.718 57.393 58.100 0.018 0.000 1.292 112 Y CB 0.736 39.205 38.460 0.016 0.000 1.126 112 Y HN 0.606 nan 8.280 nan 0.000 0.553 113 I N 3.009 123.669 120.570 0.151 0.000 2.710 113 I HA 0.198 4.368 4.170 0.000 0.000 0.286 113 I C 0.071 176.264 176.117 0.127 0.000 1.181 113 I CA 0.833 62.195 61.300 0.104 0.000 1.430 113 I CB 0.381 38.417 38.000 0.060 0.000 1.367 113 I HN 0.582 nan 8.210 nan 0.000 0.577 114 E N 7.137 127.395 120.200 0.096 0.000 2.375 114 E HA 0.234 4.584 4.350 0.000 0.000 0.280 114 E C -1.754 174.899 176.600 0.088 0.000 0.972 114 E CA -0.770 55.689 56.400 0.097 0.000 0.782 114 E CB 1.115 30.868 29.700 0.088 0.000 1.229 114 E HN 0.544 nan 8.360 nan 0.000 0.439 115 L N 4.052 125.343 121.223 0.114 0.000 2.462 115 L HA 0.070 4.410 4.340 0.000 0.000 0.272 115 L C 1.954 178.935 176.870 0.186 0.000 1.166 115 L CA -0.081 54.859 54.840 0.166 0.000 0.880 115 L CB 1.045 43.253 42.059 0.249 0.000 1.142 115 L HN 0.592 nan 8.230 nan 0.000 0.473 116 V N 2.796 122.834 119.914 0.207 0.000 2.527 116 V HA -0.234 3.886 4.120 0.000 0.000 0.255 116 V C 1.049 177.259 176.094 0.192 0.000 1.081 116 V CA 2.370 64.785 62.300 0.192 0.000 1.092 116 V CB -0.440 31.514 31.823 0.219 0.000 0.673 116 V HN 1.032 nan 8.190 nan 0.000 0.470 117 D N -1.150 119.399 120.400 0.248 0.000 3.088 117 D HA 0.122 4.762 4.640 0.000 0.000 0.310 117 D C 1.259 177.608 176.300 0.081 0.000 1.351 117 D CA -0.402 53.668 54.000 0.116 0.000 0.921 117 D CB 0.131 40.939 40.800 0.014 0.000 1.045 117 D HN 0.267 nan 8.370 nan 0.000 0.504 118 R N 0.071 120.621 120.500 0.082 0.000 2.254 118 R HA 0.113 4.453 4.340 0.000 0.000 0.193 118 R C 0.114 176.433 176.300 0.031 0.000 0.929 118 R CA 0.037 56.174 56.100 0.061 0.000 1.038 118 R CB 0.195 30.539 30.300 0.072 0.000 1.009 118 R HN 0.016 nan 8.270 nan 0.000 0.512 119 S N 2.423 118.137 115.700 0.023 0.000 3.305 119 S HA 0.074 4.544 4.470 0.000 0.000 0.248 119 S C -0.563 174.039 174.600 0.003 0.000 1.288 119 S CA 0.179 58.383 58.200 0.008 0.000 1.249 119 S CB -0.404 62.799 63.200 0.005 0.000 1.116 119 S HN 0.302 nan 8.310 nan 0.000 0.465 120 E N 0.000 120.202 120.200 0.003 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 120 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440