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 1njf_1_A DATA FIRST_RESID 5 DATA SEQUENCE VLARKWRPQT FADVVGQEHV LTALANGLSL GRIHHAYLFS GTRGVGKTSI DATA SEQUENCE ARLLAKGLNC ETGITATPCG VCDNCREIEQ GRFVDLIEID AASRTKVEDT DATA SEQUENCE RDLLDNVQYA PARGRFKVYL IDEVHMLSRH SFNALLKTLE EPPEHVKFLL DATA SEQUENCE ATTDPQKLPV TILSRCLQFH LKALDVEQIR HQLEHILNEE HIAHEPRALQ DATA SEQUENCE LLARAAEGSL RDALSLTDQA IASGDGQVST QAVSAMLGT 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.142 176.094 0.080 0.000 1.182 5 V CA 0.000 62.328 62.300 0.046 0.000 1.235 5 V CB 0.000 31.845 31.823 0.036 0.000 1.184 6 L N 1.007 122.294 121.223 0.106 0.000 2.013 6 L HA -0.156 4.185 4.340 0.002 0.000 0.212 6 L C 2.982 179.980 176.870 0.212 0.000 1.073 6 L CA 2.733 57.691 54.840 0.196 0.000 0.753 6 L CB -0.800 41.326 42.059 0.111 0.000 0.890 6 L HN 1.059 nan 8.230 nan 0.000 0.432 7 A N 0.229 123.118 122.820 0.115 0.000 1.892 7 A HA -0.296 4.025 4.320 0.002 0.000 0.218 7 A C 2.363 179.994 177.584 0.079 0.000 1.188 7 A CA 2.304 54.396 52.037 0.092 0.000 0.631 7 A CB -0.534 18.496 19.000 0.050 0.000 0.822 7 A HN 0.338 nan 8.150 nan 0.000 0.447 8 R N 0.041 120.571 120.500 0.050 0.000 2.090 8 R HA -0.027 4.315 4.340 0.002 0.000 0.228 8 R C 2.127 178.414 176.300 -0.022 0.000 1.110 8 R CA 1.996 58.102 56.100 0.010 0.000 0.973 8 R CB -0.424 29.874 30.300 -0.002 0.000 0.869 8 R HN 0.548 nan 8.270 nan 0.000 0.440 9 K N -1.185 119.205 120.400 -0.017 0.000 2.097 9 K HA -0.125 4.197 4.320 0.002 0.000 0.205 9 K C 0.305 176.683 176.600 -0.371 0.000 1.050 9 K CA 1.336 57.521 56.287 -0.170 0.000 0.938 9 K CB -0.065 32.359 32.500 -0.127 0.000 0.718 9 K HN 0.230 nan 8.250 nan 0.000 0.442 10 W N 1.900 123.183 121.300 -0.029 0.000 3.151 10 W HA 0.237 4.898 4.660 0.002 0.000 0.424 10 W C -0.115 176.390 176.519 -0.024 0.000 1.012 10 W CA -0.894 56.436 57.345 -0.025 0.000 2.018 10 W CB 0.272 29.716 29.460 -0.027 0.000 1.087 10 W HN -0.080 nan 8.180 nan 0.000 0.740 11 R N 1.938 122.464 120.500 0.044 0.000 2.489 11 R HA 0.153 4.494 4.340 0.002 0.000 0.287 11 R C -2.380 173.918 176.300 -0.003 0.000 1.053 11 R CA -1.336 54.772 56.100 0.014 0.000 1.036 11 R CB -0.069 30.212 30.300 -0.031 0.000 0.966 11 R HN -0.155 nan 8.270 nan 0.000 0.432 12 P HA -0.005 nan 4.420 nan 0.000 0.262 12 P C -0.701 176.568 177.300 -0.051 0.000 1.182 12 P CA 0.264 63.353 63.100 -0.018 0.000 0.761 12 P CB 0.808 32.469 31.700 -0.064 0.000 0.795 13 Q N 0.915 120.697 119.800 -0.030 0.000 2.317 13 Q HA 0.122 4.463 4.340 0.002 0.000 0.220 13 Q C 0.254 176.256 176.000 0.004 0.000 0.873 13 Q CA 0.464 56.245 55.803 -0.036 0.000 0.936 13 Q CB 0.564 29.273 28.738 -0.049 0.000 1.105 13 Q HN 0.619 nan 8.270 nan 0.000 0.520 14 T N -4.892 109.684 114.554 0.037 0.000 2.868 14 T HA 0.343 4.694 4.350 0.002 0.000 0.306 14 T C 0.219 175.021 174.700 0.170 0.000 1.224 14 T CA -0.748 61.431 62.100 0.131 0.000 1.012 14 T CB -0.040 68.886 68.868 0.097 0.000 1.221 14 T HN 0.008 nan 8.240 nan 0.000 0.499 15 F N 0.800 120.715 119.950 -0.057 0.000 2.216 15 F HA 0.057 4.585 4.527 0.002 0.000 0.300 15 F C 2.927 178.700 175.800 -0.044 0.000 1.085 15 F CA 0.877 58.838 58.000 -0.065 0.000 1.326 15 F CB -0.274 38.684 39.000 -0.071 0.000 1.027 15 F HN 0.790 nan 8.300 nan 0.000 0.497 16 A N -0.417 122.503 122.820 0.167 0.000 2.067 16 A HA -0.165 4.156 4.320 0.002 0.000 0.219 16 A C 1.627 179.246 177.584 0.059 0.000 1.158 16 A CA 1.694 53.782 52.037 0.085 0.000 0.661 16 A CB -0.493 18.544 19.000 0.062 0.000 0.801 16 A HN 0.222 nan 8.150 nan 0.000 0.452 17 D N -0.508 119.930 120.400 0.065 0.000 2.347 17 D HA 0.081 4.722 4.640 0.002 0.000 0.213 17 D C 0.352 176.679 176.300 0.044 0.000 0.985 17 D CA 0.271 54.315 54.000 0.072 0.000 0.879 17 D CB -0.003 40.851 40.800 0.091 0.000 0.919 17 D HN 0.172 nan 8.370 nan 0.000 0.526 18 V N 1.749 121.662 119.914 -0.001 0.000 2.572 18 V HA 0.023 4.144 4.120 0.002 0.000 0.291 18 V C 0.630 176.715 176.094 -0.015 0.000 1.039 18 V CA -0.371 61.906 62.300 -0.038 0.000 1.055 18 V CB 1.665 33.418 31.823 -0.117 0.000 0.969 18 V HN -0.188 nan 8.190 nan 0.000 0.482 19 V N 4.612 124.522 119.914 -0.008 0.000 2.461 19 V HA 0.448 4.569 4.120 0.002 0.000 0.275 19 V C 1.269 177.361 176.094 -0.003 0.000 1.047 19 V CA 0.455 62.755 62.300 -0.000 0.000 0.955 19 V CB 0.682 32.514 31.823 0.014 0.000 0.988 19 V HN 1.229 nan 8.190 nan 0.000 0.471 20 G N 4.578 113.379 108.800 0.001 0.000 2.421 20 G HA2 -0.237 3.724 3.960 0.002 0.000 0.300 20 G HA3 -0.237 3.724 3.960 0.002 0.000 0.300 20 G C 0.359 175.293 174.900 0.058 0.000 0.974 20 G CA 0.244 45.358 45.100 0.023 0.000 1.062 20 G HN 0.695 nan 8.290 nan 0.000 0.514 21 Q N -0.954 118.867 119.800 0.035 0.000 2.318 21 Q HA 0.252 4.593 4.340 0.002 0.000 0.371 21 Q C 1.350 177.348 176.000 -0.003 0.000 0.896 21 Q CA -0.212 55.613 55.803 0.036 0.000 1.134 21 Q CB 0.564 29.267 28.738 -0.058 0.000 1.329 21 Q HN 0.607 nan 8.270 nan 0.000 0.413 22 E N 0.692 120.956 120.200 0.106 0.000 2.086 22 E HA -0.257 4.094 4.350 0.002 0.000 0.205 22 E C 1.752 178.419 176.600 0.111 0.000 1.027 22 E CA 2.181 58.642 56.400 0.101 0.000 0.830 22 E CB -0.269 29.500 29.700 0.115 0.000 0.751 22 E HN 0.566 nan 8.360 nan 0.000 0.456 23 H N -0.245 118.868 119.070 0.072 0.000 2.422 23 H HA -0.055 4.502 4.556 0.002 0.000 0.298 23 H C 1.960 177.372 175.328 0.139 0.000 1.098 23 H CA 1.573 57.685 56.048 0.105 0.000 1.315 23 H CB -0.794 29.039 29.762 0.117 0.000 1.382 23 H HN 0.122 nan 8.280 nan 0.000 0.523 24 V N 1.539 121.167 119.914 -0.476 0.000 2.446 24 V HA -0.136 3.985 4.120 0.002 0.000 0.244 24 V C 3.103 179.059 176.094 -0.230 0.000 1.039 24 V CA 1.036 63.122 62.300 -0.357 0.000 1.045 24 V CB -0.499 31.074 31.823 -0.417 0.000 0.681 24 V HN 0.229 nan 8.190 nan 0.000 0.459 25 L N -0.201 120.950 121.223 -0.120 0.000 2.093 25 L HA -0.148 4.193 4.340 0.002 0.000 0.208 25 L C 2.588 179.511 176.870 0.088 0.000 1.085 25 L CA 1.723 56.586 54.840 0.039 0.000 0.755 25 L CB -1.031 41.073 42.059 0.075 0.000 0.904 25 L HN 0.337 nan 8.230 nan 0.000 0.435 26 T N -0.071 114.517 114.554 0.057 0.000 2.821 26 T HA -0.102 4.249 4.350 0.002 0.000 0.267 26 T C 2.010 176.756 174.700 0.077 0.000 1.046 26 T CA 1.305 63.446 62.100 0.068 0.000 1.139 26 T CB -0.077 68.839 68.868 0.081 0.000 0.871 26 T HN 0.441 nan 8.240 nan 0.000 0.454 27 A N 0.984 123.861 122.820 0.096 0.000 1.897 27 A HA 0.132 4.453 4.320 0.002 0.000 0.215 27 A C 2.273 179.934 177.584 0.128 0.000 1.181 27 A CA 0.894 53.025 52.037 0.156 0.000 0.620 27 A CB -0.704 18.489 19.000 0.321 0.000 0.821 27 A HN 0.442 nan 8.150 nan 0.000 0.443 28 L N -0.739 120.499 121.223 0.025 0.000 2.046 28 L HA -0.190 4.152 4.340 0.002 0.000 0.208 28 L C 3.098 180.013 176.870 0.074 0.000 1.077 28 L CA 1.071 55.949 54.840 0.064 0.000 0.747 28 L CB -0.524 41.575 42.059 0.066 0.000 0.896 28 L HN 0.456 nan 8.230 nan 0.000 0.432 29 A N 0.292 123.125 122.820 0.022 0.000 1.898 29 A HA -0.260 4.062 4.320 0.002 0.000 0.216 29 A C 2.020 179.584 177.584 -0.034 0.000 1.181 29 A CA 2.113 54.083 52.037 -0.111 0.000 0.620 29 A CB -0.738 18.181 19.000 -0.134 0.000 0.819 29 A HN 0.486 nan 8.150 nan 0.000 0.442 30 N N -0.097 118.619 118.700 0.027 0.000 2.084 30 N HA -0.069 4.672 4.740 0.002 0.000 0.190 30 N C 1.781 177.336 175.510 0.075 0.000 1.030 30 N CA 2.184 55.263 53.050 0.048 0.000 0.849 30 N CB -0.615 37.916 38.487 0.073 0.000 1.012 30 N HN 0.290 nan 8.380 nan 0.000 0.423 31 G N 0.626 109.499 108.800 0.122 0.000 2.446 31 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 31 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 31 G C 1.601 176.582 174.900 0.135 0.000 1.168 31 G CA 0.836 46.040 45.100 0.173 0.000 0.771 31 G HN 0.324 nan 8.290 nan 0.000 0.551 32 L N 1.315 122.592 121.223 0.091 0.000 2.017 32 L HA -0.141 4.200 4.340 0.002 0.000 0.208 32 L C 3.385 180.272 176.870 0.027 0.000 1.073 32 L CA 1.714 56.584 54.840 0.050 0.000 0.745 32 L CB -0.486 41.553 42.059 -0.033 0.000 0.894 32 L HN 0.464 nan 8.230 nan 0.000 0.432 33 S N -0.186 115.511 115.700 -0.004 0.000 2.400 33 S HA -0.160 4.312 4.470 0.002 0.000 0.232 33 S C 1.682 176.296 174.600 0.022 0.000 1.025 33 S CA 1.001 59.197 58.200 -0.007 0.000 0.993 33 S CB -0.494 62.691 63.200 -0.024 0.000 0.808 33 S HN 0.417 nan 8.310 nan 0.000 0.478 34 L N 1.164 122.412 121.223 0.043 0.000 2.653 34 L HA 0.316 4.657 4.340 0.002 0.000 0.231 34 L C 1.569 178.477 176.870 0.063 0.000 1.153 34 L CA 0.223 55.092 54.840 0.050 0.000 0.933 34 L CB -0.723 41.368 42.059 0.054 0.000 1.175 34 L HN 0.616 nan 8.230 nan 0.000 0.473 35 G N 1.378 110.224 108.800 0.077 0.000 2.249 35 G HA2 -0.322 3.639 3.960 0.002 0.000 0.273 35 G HA3 -0.322 3.639 3.960 0.002 0.000 0.273 35 G C 0.439 175.401 174.900 0.103 0.000 1.036 35 G CA 0.094 45.252 45.100 0.097 0.000 0.824 35 G HN 0.382 nan 8.290 nan 0.000 0.504 36 R N 0.389 120.957 120.500 0.113 0.000 2.522 36 R HA 0.400 4.742 4.340 0.002 0.000 0.290 36 R C -0.139 176.259 176.300 0.164 0.000 1.216 36 R CA -0.591 55.568 56.100 0.099 0.000 1.250 36 R CB -0.059 30.309 30.300 0.113 0.000 1.143 36 R HN 0.194 nan 8.270 nan 0.000 0.553 37 I N 3.972 124.619 120.570 0.127 0.000 2.354 37 I HA 0.267 4.438 4.170 0.002 0.000 0.292 37 I C 0.271 176.446 176.117 0.098 0.000 0.989 37 I CA -1.052 60.380 61.300 0.221 0.000 1.188 37 I CB 0.983 39.080 38.000 0.161 0.000 1.342 37 I HN 0.427 nan 8.210 nan 0.000 0.457 38 H N 4.383 123.466 119.070 0.021 0.000 2.508 38 H HA 0.253 4.810 4.556 0.002 0.000 0.358 38 H C 1.343 176.630 175.328 -0.068 0.000 1.212 38 H CA -0.320 55.655 56.048 -0.122 0.000 1.356 38 H CB 0.707 30.215 29.762 -0.424 0.000 1.525 38 H HN 0.521 nan 8.280 nan 0.000 0.578 39 H N -0.535 118.552 119.070 0.028 0.000 2.535 39 H HA 0.379 4.936 4.556 0.002 0.000 0.273 39 H C -0.273 175.144 175.328 0.147 0.000 0.983 39 H CA 0.596 56.697 56.048 0.089 0.000 1.238 39 H CB 0.223 30.041 29.762 0.093 0.000 1.412 39 H HN 0.450 nan 8.280 nan 0.000 0.562 40 A N 0.339 122.873 122.820 -0.477 0.000 2.488 40 A HA 0.557 4.878 4.320 0.002 0.000 0.298 40 A C -1.998 175.379 177.584 -0.346 0.000 1.044 40 A CA -0.706 51.195 52.037 -0.227 0.000 0.693 40 A CB 1.286 20.101 19.000 -0.308 0.000 1.272 40 A HN 0.187 nan 8.150 nan 0.000 0.402 41 Y N 0.741 120.998 120.300 -0.072 0.000 2.446 41 Y HA 0.683 5.234 4.550 0.002 0.000 0.345 41 Y C -0.191 175.542 175.900 -0.278 0.000 0.984 41 Y CA -0.847 57.139 58.100 -0.190 0.000 1.058 41 Y CB 2.231 40.623 38.460 -0.113 0.000 1.220 41 Y HN 0.681 nan 8.280 nan 0.000 0.455 42 L N 4.085 125.113 121.223 -0.325 0.000 2.356 42 L HA 0.590 4.931 4.340 0.002 0.000 0.277 42 L C -1.881 174.715 176.870 -0.457 0.000 0.996 42 L CA -0.675 54.004 54.840 -0.269 0.000 0.822 42 L CB 0.939 42.877 42.059 -0.201 0.000 1.256 42 L HN 0.560 nan 8.230 nan 0.000 0.413 43 F N 2.958 122.969 119.950 0.102 0.000 2.427 43 F HA 0.439 4.967 4.527 0.002 0.000 0.348 43 F C 0.466 176.293 175.800 0.046 0.000 1.125 43 F CA -0.458 57.592 58.000 0.082 0.000 0.989 43 F CB 2.061 41.096 39.000 0.059 0.000 1.165 43 F HN 0.396 nan 8.300 nan 0.000 0.442 44 S N 1.971 117.763 115.700 0.153 0.000 2.648 44 S HA 1.029 5.500 4.470 0.002 0.000 0.305 44 S C -0.287 174.403 174.600 0.150 0.000 1.094 44 S CA -0.314 57.958 58.200 0.120 0.000 0.983 44 S CB 2.166 65.405 63.200 0.065 0.000 1.101 44 S HN 1.362 nan 8.310 nan 0.000 0.514 45 G N 0.544 109.417 108.800 0.122 0.000 2.361 45 G HA2 0.382 4.343 3.960 0.002 0.000 0.305 45 G HA3 0.382 4.343 3.960 0.002 0.000 0.305 45 G C -0.293 174.655 174.900 0.080 0.000 1.367 45 G CA -0.183 44.985 45.100 0.113 0.000 0.951 45 G HN 1.387 nan 8.290 nan 0.000 0.615 46 T N -0.715 113.878 114.554 0.067 0.000 2.885 46 T HA 0.546 4.897 4.350 0.002 0.000 0.356 46 T C 0.673 175.402 174.700 0.049 0.000 1.137 46 T CA -0.263 61.867 62.100 0.051 0.000 1.014 46 T CB 0.383 69.276 68.868 0.041 0.000 1.410 46 T HN 0.576 nan 8.240 nan 0.000 0.532 47 R N 0.768 121.293 120.500 0.041 0.000 2.442 47 R HA 0.379 4.721 4.340 0.002 0.000 0.291 47 R C 1.415 177.732 176.300 0.028 0.000 1.069 47 R CA 0.619 56.740 56.100 0.036 0.000 1.022 47 R CB -0.163 30.157 30.300 0.032 0.000 0.976 47 R HN 1.181 nan 8.270 nan 0.000 0.443 48 G N 1.716 110.530 108.800 0.024 0.000 2.356 48 G HA2 -0.274 3.687 3.960 0.002 0.000 0.296 48 G HA3 -0.274 3.687 3.960 0.002 0.000 0.296 48 G C 0.603 175.510 174.900 0.012 0.000 1.022 48 G CA 0.666 45.775 45.100 0.015 0.000 0.961 48 G HN 0.547 nan 8.290 nan 0.000 0.510 49 V N -3.933 115.990 119.914 0.014 0.000 3.660 49 V HA 0.667 4.788 4.120 0.002 0.000 0.276 49 V C 1.717 177.806 176.094 -0.009 0.000 1.317 49 V CA 1.073 63.382 62.300 0.015 0.000 1.097 49 V CB 0.275 32.121 31.823 0.038 0.000 0.863 49 V HN 2.119 nan 8.190 nan 0.000 0.438 50 G N 0.509 109.290 108.800 -0.031 0.000 2.164 50 G HA2 -0.184 3.777 3.960 0.002 0.000 0.154 50 G HA3 -0.184 3.777 3.960 0.002 0.000 0.154 50 G C 0.609 175.421 174.900 -0.147 0.000 1.014 50 G CA 0.229 45.278 45.100 -0.085 0.000 0.683 50 G HN 0.421 nan 8.290 nan 0.000 0.500 51 K N -0.047 120.296 120.400 -0.095 0.000 2.009 51 K HA -0.077 4.244 4.320 0.002 0.000 0.210 51 K C 2.509 178.958 176.600 -0.250 0.000 1.049 51 K CA 1.973 58.182 56.287 -0.130 0.000 0.929 51 K CB -0.344 32.171 32.500 0.025 0.000 0.714 51 K HN 0.308 nan 8.250 nan 0.000 0.440 52 T N 0.936 115.403 114.554 -0.144 0.000 2.821 52 T HA -0.084 4.267 4.350 0.002 0.000 0.267 52 T C 2.146 176.720 174.700 -0.210 0.000 1.046 52 T CA 1.322 63.336 62.100 -0.143 0.000 1.139 52 T CB -0.152 68.677 68.868 -0.066 0.000 0.871 52 T HN 0.131 nan 8.240 nan 0.000 0.454 53 S N 1.256 116.832 115.700 -0.206 0.000 2.359 53 S HA -0.019 4.452 4.470 0.002 0.000 0.224 53 S C 2.048 176.434 174.600 -0.357 0.000 1.035 53 S CA 1.009 59.075 58.200 -0.224 0.000 1.018 53 S CB -0.418 62.675 63.200 -0.179 0.000 0.876 53 S HN 0.418 nan 8.310 nan 0.000 0.448 54 I N 1.495 121.774 120.570 -0.486 0.000 2.252 54 I HA -0.188 3.983 4.170 0.002 0.000 0.245 54 I C 2.717 178.364 176.117 -0.783 0.000 1.102 54 I CA 1.013 61.886 61.300 -0.711 0.000 1.385 54 I CB -0.569 36.966 38.000 -0.775 0.000 1.064 54 I HN 0.267 nan 8.210 nan 0.000 0.414 55 A N 0.688 123.011 122.820 -0.829 0.000 1.908 55 A HA -0.243 4.078 4.320 0.002 0.000 0.218 55 A C 2.446 179.853 177.584 -0.294 0.000 1.181 55 A CA 1.577 53.273 52.037 -0.569 0.000 0.627 55 A CB -0.638 18.174 19.000 -0.313 0.000 0.818 55 A HN 0.293 nan 8.150 nan 0.000 0.445 56 R N -0.727 119.619 120.500 -0.256 0.000 2.096 56 R HA -0.045 4.296 4.340 0.002 0.000 0.235 56 R C 2.041 178.243 176.300 -0.164 0.000 1.127 56 R CA 1.387 57.388 56.100 -0.165 0.000 0.968 56 R CB -0.381 29.836 30.300 -0.140 0.000 0.861 56 R HN 0.580 nan 8.270 nan 0.000 0.440 57 L N 0.309 121.384 121.223 -0.246 0.000 2.056 57 L HA -0.191 4.150 4.340 0.002 0.000 0.207 57 L C 2.401 179.253 176.870 -0.030 0.000 1.078 57 L CA 0.514 55.249 54.840 -0.176 0.000 0.749 57 L CB -0.440 41.346 42.059 -0.454 0.000 0.901 57 L HN 0.217 nan 8.230 nan 0.000 0.433 58 L N 0.492 121.632 121.223 -0.139 0.000 2.012 58 L HA -0.164 4.178 4.340 0.002 0.000 0.210 58 L C 2.633 179.479 176.870 -0.039 0.000 1.073 58 L CA 2.096 56.915 54.840 -0.035 0.000 0.748 58 L CB -0.796 41.151 42.059 -0.188 0.000 0.891 58 L HN 0.145 nan 8.230 nan 0.000 0.431 59 A N -0.817 121.966 122.820 -0.062 0.000 1.933 59 A HA -0.261 4.060 4.320 0.002 0.000 0.218 59 A C 2.465 180.049 177.584 -0.000 0.000 1.175 59 A CA 1.987 54.015 52.037 -0.016 0.000 0.628 59 A CB -0.598 18.398 19.000 -0.006 0.000 0.814 59 A HN 0.515 nan 8.150 nan 0.000 0.444 60 K N -0.907 119.476 120.400 -0.028 0.000 2.057 60 K HA -0.091 4.230 4.320 0.002 0.000 0.206 60 K C 2.049 178.648 176.600 -0.000 0.000 1.050 60 K CA 1.171 57.430 56.287 -0.047 0.000 0.935 60 K CB -0.440 32.033 32.500 -0.044 0.000 0.715 60 K HN 0.428 nan 8.250 nan 0.000 0.439 61 G N 0.805 109.638 108.800 0.054 0.000 2.422 61 G HA2 -0.193 3.768 3.960 0.002 0.000 0.218 61 G HA3 -0.193 3.768 3.960 0.002 0.000 0.218 61 G C 1.396 176.333 174.900 0.062 0.000 1.140 61 G CA 0.476 45.604 45.100 0.046 0.000 0.775 61 G HN 0.173 nan 8.290 nan 0.000 0.545 62 L N 0.016 121.292 121.223 0.088 0.000 2.156 62 L HA 0.098 4.439 4.340 0.002 0.000 0.208 62 L C 1.929 178.981 176.870 0.303 0.000 1.095 62 L CA 0.631 55.589 54.840 0.197 0.000 0.770 62 L CB -0.049 42.078 42.059 0.112 0.000 0.914 62 L HN 0.110 nan 8.230 nan 0.000 0.439 63 N N -1.299 117.507 118.700 0.176 0.000 2.187 63 N HA 0.049 4.790 4.740 0.002 0.000 0.212 63 N C -0.027 175.496 175.510 0.022 0.000 1.152 63 N CA -0.063 53.073 53.050 0.144 0.000 0.872 63 N CB 0.371 38.965 38.487 0.178 0.000 1.025 63 N HN 0.166 nan 8.380 nan 0.000 0.514 64 C N 1.817 121.117 119.300 -0.000 0.000 2.596 64 C HA 0.022 4.483 4.460 0.002 0.000 0.414 64 C C 1.935 176.917 174.990 -0.014 0.000 1.396 64 C CA 0.020 59.017 59.018 -0.035 0.000 1.698 64 C CB -0.324 27.400 27.740 -0.026 0.000 2.572 64 C HN 0.466 nan 8.230 nan 0.000 0.604 65 E N 1.782 121.966 120.200 -0.026 0.000 2.209 65 E HA -0.168 4.183 4.350 0.002 0.000 0.196 65 E C 2.031 178.625 176.600 -0.010 0.000 0.993 65 E CA 1.649 58.042 56.400 -0.012 0.000 0.819 65 E CB -0.008 29.683 29.700 -0.015 0.000 0.745 65 E HN 0.880 nan 8.360 nan 0.000 0.477 66 T N -0.422 114.124 114.554 -0.015 0.000 2.881 66 T HA 0.040 4.392 4.350 0.002 0.000 0.270 66 T C 0.480 175.177 174.700 -0.005 0.000 1.068 66 T CA 1.007 63.100 62.100 -0.012 0.000 1.131 66 T CB -0.016 68.841 68.868 -0.018 0.000 0.871 66 T HN 0.451 nan 8.240 nan 0.000 0.479 67 G N -0.231 108.571 108.800 0.002 0.000 2.340 67 G HA2 0.064 4.025 3.960 0.002 0.000 0.527 67 G HA3 0.064 4.025 3.960 0.002 0.000 0.527 67 G C -1.059 173.861 174.900 0.033 0.000 1.381 67 G CA -1.041 44.068 45.100 0.015 0.000 1.001 67 G HN 0.269 nan 8.290 nan 0.000 0.626 68 I N 1.606 122.213 120.570 0.063 0.000 2.671 68 I HA 0.371 4.542 4.170 0.002 0.000 0.285 68 I C 0.927 177.068 176.117 0.040 0.000 1.148 68 I CA 0.864 62.221 61.300 0.095 0.000 1.386 68 I CB 0.678 38.772 38.000 0.156 0.000 1.406 68 I HN 0.617 nan 8.210 nan 0.000 0.540 69 T N 3.948 118.506 114.554 0.007 0.000 2.883 69 T HA 0.570 4.922 4.350 0.002 0.000 0.301 69 T C 0.412 175.031 174.700 -0.136 0.000 1.158 69 T CA -0.233 61.836 62.100 -0.052 0.000 1.007 69 T CB 1.765 70.601 68.868 -0.053 0.000 1.186 69 T HN 0.537 nan 8.240 nan 0.000 0.499 70 A N 1.683 124.365 122.820 -0.231 0.000 2.251 70 A HA 0.325 4.646 4.320 0.002 0.000 0.209 70 A C 1.012 178.259 177.584 -0.562 0.000 1.187 70 A CA 0.823 52.549 52.037 -0.518 0.000 0.823 70 A CB -0.420 18.297 19.000 -0.473 0.000 0.846 70 A HN 0.992 nan 8.150 nan 0.000 0.486 71 T N -1.355 113.041 114.554 -0.265 0.000 3.410 71 T HA 0.484 4.835 4.350 0.002 0.000 0.328 71 T C -3.078 171.578 174.700 -0.074 0.000 1.567 71 T CA -1.853 60.153 62.100 -0.156 0.000 1.626 71 T CB 0.610 69.413 68.868 -0.109 0.000 0.939 71 T HN -0.049 nan 8.240 nan 0.000 0.656 72 P HA 0.049 nan 4.420 nan 0.000 0.263 72 P C 1.614 178.898 177.300 -0.027 0.000 1.175 72 P CA -0.414 62.672 63.100 -0.024 0.000 0.761 72 P CB 0.363 32.062 31.700 -0.001 0.000 0.794 73 C N 1.721 121.001 119.300 -0.034 0.000 2.425 73 C HA 0.092 4.553 4.460 0.002 0.000 0.277 73 C C 1.965 176.935 174.990 -0.034 0.000 1.280 73 C CA 0.947 59.946 59.018 -0.032 0.000 1.744 73 C CB -1.793 25.928 27.740 -0.032 0.000 1.989 73 C HN 0.775 nan 8.230 nan 0.000 0.491 74 G N 0.034 108.807 108.800 -0.044 0.000 2.179 74 G HA2 -0.254 3.707 3.960 0.002 0.000 0.260 74 G HA3 -0.254 3.707 3.960 0.002 0.000 0.260 74 G C 0.775 175.642 174.900 -0.054 0.000 0.977 74 G CA 0.952 46.022 45.100 -0.051 0.000 0.641 74 G HN 1.708 nan 8.290 nan 0.000 0.533 75 V N -2.046 117.839 119.914 -0.049 0.000 3.548 75 V HA 0.386 4.507 4.120 0.002 0.000 0.279 75 V C 1.765 177.831 176.094 -0.045 0.000 1.446 75 V CA 0.466 62.739 62.300 -0.044 0.000 1.023 75 V CB -0.856 30.947 31.823 -0.033 0.000 0.820 75 V HN 1.349 nan 8.190 nan 0.000 0.438 76 C N 0.487 119.756 119.300 -0.053 0.000 2.580 76 C HA 0.423 4.884 4.460 0.002 0.000 0.371 76 C C 1.735 176.687 174.990 -0.065 0.000 1.308 76 C CA 0.289 59.277 59.018 -0.051 0.000 2.428 76 C CB 0.786 28.495 27.740 -0.052 0.000 2.529 76 C HN 0.523 nan 8.230 nan 0.000 0.657 77 D N 1.274 121.646 120.400 -0.046 0.000 2.123 77 D HA -0.124 4.517 4.640 0.002 0.000 0.196 77 D C 1.756 177.999 176.300 -0.094 0.000 0.992 77 D CA 1.738 55.715 54.000 -0.038 0.000 0.833 77 D CB -0.371 40.433 40.800 0.006 0.000 0.954 77 D HN 0.674 nan 8.370 nan 0.000 0.455 78 N N 0.351 118.960 118.700 -0.151 0.000 2.069 78 N HA -0.128 4.613 4.740 0.002 0.000 0.191 78 N C 2.003 177.190 175.510 -0.538 0.000 1.031 78 N CA 0.741 53.511 53.050 -0.467 0.000 0.852 78 N CB -0.857 37.401 38.487 -0.380 0.000 1.018 78 N HN 0.205 nan 8.380 nan 0.000 0.423 79 C N 0.847 119.969 119.300 -0.296 0.000 2.432 79 C HA -0.028 4.433 4.460 0.002 0.000 0.277 79 C C 2.628 177.510 174.990 -0.181 0.000 1.249 79 C CA 0.442 59.325 59.018 -0.224 0.000 1.725 79 C CB -0.870 26.790 27.740 -0.133 0.000 2.028 79 C HN 0.471 nan 8.230 nan 0.000 0.477 80 R N 0.510 120.928 120.500 -0.136 0.000 2.081 80 R HA -0.132 4.209 4.340 0.002 0.000 0.235 80 R C 2.092 178.342 176.300 -0.083 0.000 1.131 80 R CA 1.441 57.486 56.100 -0.092 0.000 0.960 80 R CB -0.359 29.904 30.300 -0.061 0.000 0.856 80 R HN 0.653 nan 8.270 nan 0.000 0.436 81 E N 0.584 120.732 120.200 -0.088 0.000 2.077 81 E HA -0.153 4.198 4.350 0.002 0.000 0.193 81 E C 2.029 178.621 176.600 -0.013 0.000 0.989 81 E CA 0.977 57.373 56.400 -0.006 0.000 0.800 81 E CB -0.056 29.723 29.700 0.131 0.000 0.746 81 E HN 0.304 nan 8.360 nan 0.000 0.452 82 I N 0.950 121.423 120.570 -0.162 0.000 2.226 82 I HA -0.261 3.910 4.170 0.002 0.000 0.245 82 I C 2.485 178.564 176.117 -0.063 0.000 1.100 82 I CA 0.985 62.220 61.300 -0.108 0.000 1.374 82 I CB -0.117 37.736 38.000 -0.244 0.000 1.057 82 I HN 0.075 nan 8.210 nan 0.000 0.413 83 E N 1.097 121.245 120.200 -0.087 0.000 2.085 83 E HA -0.262 4.089 4.350 0.002 0.000 0.194 83 E C 2.107 178.680 176.600 -0.046 0.000 0.994 83 E CA 1.632 57.990 56.400 -0.070 0.000 0.801 83 E CB -0.150 29.503 29.700 -0.078 0.000 0.743 83 E HN 0.474 nan 8.360 nan 0.000 0.453 84 Q N -1.500 118.280 119.800 -0.033 0.000 2.436 84 Q HA 0.087 4.428 4.340 0.002 0.000 0.209 84 Q C 1.022 177.021 176.000 -0.002 0.000 0.965 84 Q CA 0.618 56.411 55.803 -0.017 0.000 0.910 84 Q CB 0.250 28.983 28.738 -0.007 0.000 0.980 84 Q HN 0.437 nan 8.270 nan 0.000 0.491 85 G N 1.498 110.304 108.800 0.010 0.000 2.143 85 G HA2 -0.296 3.665 3.960 0.002 0.000 0.248 85 G HA3 -0.296 3.665 3.960 0.002 0.000 0.248 85 G C 0.458 175.381 174.900 0.039 0.000 0.991 85 G CA 0.392 45.505 45.100 0.022 0.000 0.689 85 G HN 0.199 nan 8.290 nan 0.000 0.522 86 R N -0.687 119.850 120.500 0.062 0.000 2.767 86 R HA 0.486 4.827 4.340 0.002 0.000 0.377 86 R C -0.313 176.067 176.300 0.132 0.000 1.151 86 R CA -0.772 55.366 56.100 0.064 0.000 1.046 86 R CB -0.328 29.996 30.300 0.041 0.000 1.404 86 R HN 0.221 nan 8.270 nan 0.000 0.580 87 F N 0.101 120.027 119.950 -0.041 0.000 2.405 87 F HA 0.188 4.716 4.527 0.002 0.000 0.355 87 F C 1.218 176.986 175.800 -0.054 0.000 1.121 87 F CA -0.943 57.032 58.000 -0.042 0.000 1.112 87 F CB 1.255 40.231 39.000 -0.040 0.000 1.126 87 F HN -0.118 nan 8.300 nan 0.000 0.481 88 V N 4.819 124.443 119.914 -0.483 0.000 2.568 88 V HA -0.207 3.914 4.120 0.002 0.000 0.253 88 V C 1.024 176.773 176.094 -0.575 0.000 1.072 88 V CA 2.413 64.442 62.300 -0.450 0.000 1.084 88 V CB -0.351 31.257 31.823 -0.357 0.000 0.676 88 V HN 0.746 nan 8.190 nan 0.000 0.469 89 D N -0.165 119.612 120.400 -1.038 0.000 2.368 89 D HA 0.208 4.849 4.640 0.002 0.000 0.218 89 D C 0.027 176.163 176.300 -0.273 0.000 1.112 89 D CA -0.018 53.611 54.000 -0.618 0.000 0.834 89 D CB 0.799 41.272 40.800 -0.545 0.000 0.953 89 D HN 0.418 nan 8.370 nan 0.000 0.505 90 L N 1.457 122.585 121.223 -0.159 0.000 2.366 90 L HA 0.395 4.736 4.340 0.002 0.000 0.266 90 L C -0.954 175.839 176.870 -0.129 0.000 1.010 90 L CA -0.454 54.379 54.840 -0.011 0.000 0.879 90 L CB 0.701 42.880 42.059 0.201 0.000 1.228 90 L HN -0.172 nan 8.230 nan 0.000 0.439 91 I N 4.035 124.433 120.570 -0.286 0.000 2.291 91 I HA 0.238 4.409 4.170 0.002 0.000 0.292 91 I C 0.201 176.254 176.117 -0.106 0.000 1.064 91 I CA -0.240 60.899 61.300 -0.268 0.000 1.269 91 I CB 0.720 38.396 38.000 -0.540 0.000 1.418 91 I HN 0.557 nan 8.210 nan 0.000 0.485 92 E N 6.986 127.166 120.200 -0.032 0.000 2.194 92 E HA 0.458 4.810 4.350 0.002 0.000 0.284 92 E C -0.676 175.954 176.600 0.050 0.000 1.035 92 E CA -0.288 56.125 56.400 0.022 0.000 0.836 92 E CB 1.533 31.242 29.700 0.015 0.000 1.070 92 E HN 0.478 nan 8.360 nan 0.000 0.401 93 I N 2.568 123.191 120.570 0.088 0.000 2.433 93 I HA 0.169 4.340 4.170 0.002 0.000 0.292 93 I C -0.535 175.623 176.117 0.067 0.000 1.001 93 I CA -0.716 60.639 61.300 0.091 0.000 1.119 93 I CB 1.735 39.820 38.000 0.142 0.000 1.289 93 I HN 0.377 nan 8.210 nan 0.000 0.438 94 D N 5.041 125.466 120.400 0.041 0.000 2.472 94 D HA 0.411 5.052 4.640 0.002 0.000 0.234 94 D C 0.686 176.987 176.300 0.002 0.000 1.088 94 D CA -0.359 53.655 54.000 0.024 0.000 0.882 94 D CB 1.812 42.622 40.800 0.016 0.000 1.037 94 D HN 0.615 nan 8.370 nan 0.000 0.520 95 A N 3.119 125.932 122.820 -0.012 0.000 2.067 95 A HA 0.058 4.379 4.320 0.002 0.000 0.219 95 A C 1.882 179.418 177.584 -0.079 0.000 1.158 95 A CA 1.414 53.416 52.037 -0.059 0.000 0.661 95 A CB -0.111 18.834 19.000 -0.092 0.000 0.801 95 A HN 0.550 nan 8.150 nan 0.000 0.452 96 A N -0.792 121.993 122.820 -0.059 0.000 2.208 96 A HA 0.306 4.627 4.320 0.002 0.000 0.209 96 A C 1.346 178.912 177.584 -0.030 0.000 1.161 96 A CA 0.714 52.718 52.037 -0.055 0.000 0.782 96 A CB -0.380 18.600 19.000 -0.033 0.000 0.816 96 A HN 0.406 nan 8.150 nan 0.000 0.477 97 S N -0.379 115.308 115.700 -0.022 0.000 2.499 97 S HA 0.286 4.758 4.470 0.002 0.000 0.275 97 S C 1.090 175.680 174.600 -0.016 0.000 1.257 97 S CA -0.557 57.636 58.200 -0.013 0.000 1.050 97 S CB 0.407 63.604 63.200 -0.005 0.000 0.937 97 S HN 0.515 nan 8.310 nan 0.000 0.490 98 R N 2.525 123.018 120.500 -0.012 0.000 2.189 98 R HA -0.015 4.326 4.340 0.002 0.000 0.218 98 R C 1.601 177.895 176.300 -0.010 0.000 1.074 98 R CA 1.503 57.595 56.100 -0.013 0.000 0.991 98 R CB -0.212 30.083 30.300 -0.009 0.000 0.883 98 R HN 0.619 nan 8.270 nan 0.000 0.457 99 T N 0.377 114.927 114.554 -0.006 0.000 3.035 99 T HA 0.034 4.385 4.350 0.002 0.000 0.259 99 T C 1.022 175.721 174.700 -0.003 0.000 1.078 99 T CA 0.802 62.900 62.100 -0.004 0.000 1.132 99 T CB 0.203 69.070 68.868 -0.001 0.000 0.900 99 T HN 0.154 nan 8.240 nan 0.000 0.480 100 K N 2.120 122.518 120.400 -0.003 0.000 2.570 100 K HA 0.232 4.553 4.320 0.002 0.000 0.210 100 K C 1.652 178.252 176.600 -0.001 0.000 1.048 100 K CA -0.074 56.214 56.287 0.001 0.000 1.167 100 K CB 0.251 32.755 32.500 0.006 0.000 0.892 100 K HN 0.223 nan 8.250 nan 0.000 0.480 101 V N -1.532 118.377 119.914 -0.008 0.000 2.407 101 V HA -0.269 3.852 4.120 0.002 0.000 0.248 101 V C 2.131 178.221 176.094 -0.006 0.000 1.055 101 V CA 1.682 63.974 62.300 -0.013 0.000 1.049 101 V CB -0.484 31.327 31.823 -0.020 0.000 0.662 101 V HN 0.384 nan 8.190 nan 0.000 0.455 102 E N 0.508 120.706 120.200 -0.002 0.000 2.028 102 E HA -0.224 4.127 4.350 0.002 0.000 0.190 102 E C 2.031 178.641 176.600 0.017 0.000 0.984 102 E CA 1.325 57.727 56.400 0.003 0.000 0.800 102 E CB -0.156 29.545 29.700 0.001 0.000 0.758 102 E HN 0.599 nan 8.360 nan 0.000 0.448 103 D N -0.035 120.376 120.400 0.018 0.000 2.158 103 D HA -0.156 4.486 4.640 0.002 0.000 0.197 103 D C 1.917 178.243 176.300 0.042 0.000 0.995 103 D CA 1.526 55.544 54.000 0.030 0.000 0.846 103 D CB -0.417 40.398 40.800 0.025 0.000 0.941 103 D HN 0.212 nan 8.370 nan 0.000 0.456 104 T N 0.538 115.112 114.554 0.032 0.000 2.674 104 T HA -0.175 4.176 4.350 0.002 0.000 0.265 104 T C 1.971 176.697 174.700 0.043 0.000 1.039 104 T CA 1.221 63.343 62.100 0.037 0.000 1.150 104 T CB -0.020 68.853 68.868 0.009 0.000 0.864 104 T HN 0.155 nan 8.240 nan 0.000 0.427 105 R N 0.794 121.317 120.500 0.039 0.000 2.073 105 R HA -0.133 4.208 4.340 0.002 0.000 0.234 105 R C 1.989 178.338 176.300 0.082 0.000 1.134 105 R CA 1.913 58.054 56.100 0.069 0.000 0.952 105 R CB -0.248 30.087 30.300 0.057 0.000 0.850 105 R HN 0.298 nan 8.270 nan 0.000 0.433 106 D N 0.641 121.080 120.400 0.065 0.000 2.084 106 D HA -0.167 4.474 4.640 0.002 0.000 0.194 106 D C 2.064 178.410 176.300 0.077 0.000 0.990 106 D CA 1.218 55.259 54.000 0.068 0.000 0.826 106 D CB -0.315 40.516 40.800 0.052 0.000 0.971 106 D HN 0.263 nan 8.370 nan 0.000 0.453 107 L N 0.401 121.677 121.223 0.089 0.000 2.079 107 L HA -0.166 4.175 4.340 0.002 0.000 0.210 107 L C 2.540 179.480 176.870 0.115 0.000 1.081 107 L CA 0.768 55.688 54.840 0.132 0.000 0.752 107 L CB -0.344 41.820 42.059 0.174 0.000 0.896 107 L HN 0.045 nan 8.230 nan 0.000 0.433 108 L N -0.826 120.440 121.223 0.071 0.000 2.291 108 L HA -0.139 4.202 4.340 0.002 0.000 0.214 108 L C 1.645 178.507 176.870 -0.014 0.000 1.120 108 L CA 0.631 55.473 54.840 0.003 0.000 0.799 108 L CB -0.391 41.663 42.059 -0.009 0.000 0.925 108 L HN 0.265 nan 8.230 nan 0.000 0.446 109 D N -0.257 120.161 120.400 0.031 0.000 2.348 109 D HA 0.001 4.642 4.640 0.002 0.000 0.211 109 D C 0.474 176.808 176.300 0.057 0.000 0.998 109 D CA 0.622 54.647 54.000 0.042 0.000 0.873 109 D CB 0.196 41.053 40.800 0.094 0.000 0.925 109 D HN 0.276 nan 8.370 nan 0.000 0.524 110 N N 0.751 119.486 118.700 0.058 0.000 2.723 110 N HA 0.096 4.838 4.740 0.002 0.000 0.290 110 N C -0.685 174.861 175.510 0.061 0.000 1.882 110 N CA -0.103 52.994 53.050 0.077 0.000 0.851 110 N CB 2.211 40.749 38.487 0.085 0.000 1.234 110 N HN -0.155 nan 8.380 nan 0.000 0.491 111 V N 1.536 121.428 119.914 -0.037 0.000 2.540 111 V HA -0.069 4.053 4.120 0.002 0.000 0.297 111 V C 0.881 176.870 176.094 -0.174 0.000 1.024 111 V CA 0.306 62.503 62.300 -0.171 0.000 1.105 111 V CB 0.505 32.050 31.823 -0.465 0.000 0.938 111 V HN 0.333 nan 8.190 nan 0.000 0.482 112 Q N 4.209 124.036 119.800 0.045 0.000 2.423 112 Q HA 0.203 4.545 4.340 0.002 0.000 0.235 112 Q C -0.030 175.997 176.000 0.046 0.000 1.100 112 Q CA -0.147 55.698 55.803 0.071 0.000 0.908 112 Q CB 0.315 29.098 28.738 0.075 0.000 1.312 112 Q HN 0.768 nan 8.270 nan 0.000 0.497 113 Y N 0.702 121.091 120.300 0.148 0.000 2.483 113 Y HA -0.092 4.459 4.550 0.002 0.000 0.291 113 Y C 0.970 176.975 175.900 0.176 0.000 1.143 113 Y CA 0.410 58.608 58.100 0.163 0.000 1.289 113 Y CB 0.398 38.940 38.460 0.136 0.000 0.983 113 Y HN 0.471 nan 8.280 nan 0.000 0.556 114 A N 0.352 123.312 122.820 0.234 0.000 2.319 114 A HA 0.564 4.885 4.320 0.002 0.000 0.310 114 A C -2.610 174.999 177.584 0.042 0.000 1.152 114 A CA -1.847 50.265 52.037 0.125 0.000 0.783 114 A CB 0.446 19.493 19.000 0.079 0.000 1.184 114 A HN -0.111 nan 8.150 nan 0.000 0.474 115 P HA 0.279 nan 4.420 nan 0.000 0.269 115 P C 0.760 178.014 177.300 -0.076 0.000 1.209 115 P CA 0.298 63.372 63.100 -0.043 0.000 0.776 115 P CB 1.117 32.796 31.700 -0.034 0.000 0.876 116 A N 2.297 125.050 122.820 -0.111 0.000 2.044 116 A HA 0.024 4.346 4.320 0.002 0.000 0.213 116 A C 2.010 179.535 177.584 -0.099 0.000 1.169 116 A CA 1.172 53.148 52.037 -0.101 0.000 0.724 116 A CB -0.311 18.620 19.000 -0.115 0.000 0.840 116 A HN 0.451 nan 8.150 nan 0.000 0.463 117 R N -1.154 119.271 120.500 -0.126 0.000 2.610 117 R HA 0.282 4.623 4.340 0.002 0.000 0.171 117 R C 1.280 177.595 176.300 0.025 0.000 0.892 117 R CA 0.962 57.028 56.100 -0.056 0.000 1.086 117 R CB -0.542 29.719 30.300 -0.066 0.000 1.320 117 R HN 0.334 nan 8.270 nan 0.000 0.582 118 G N 0.447 109.298 108.800 0.085 0.000 2.616 118 G HA2 0.160 4.121 3.960 0.002 0.000 0.268 118 G HA3 0.160 4.121 3.960 0.002 0.000 0.268 118 G C 0.105 175.021 174.900 0.027 0.000 1.213 118 G CA -0.104 45.110 45.100 0.189 0.000 0.926 118 G HN 0.453 nan 8.290 nan 0.000 0.523 119 R N -1.560 118.916 120.500 -0.041 0.000 2.235 119 R HA 0.140 4.481 4.340 0.002 0.000 0.213 119 R C -0.456 175.595 176.300 -0.414 0.000 1.059 119 R CA 0.579 56.508 56.100 -0.285 0.000 0.997 119 R CB -0.082 29.959 30.300 -0.430 0.000 0.884 119 R HN 0.226 nan 8.270 nan 0.000 0.462 120 F N 0.348 120.361 119.950 0.105 0.000 2.588 120 F HA 0.442 4.970 4.527 0.002 0.000 0.314 120 F C -0.052 175.786 175.800 0.065 0.000 1.069 120 F CA -1.468 56.603 58.000 0.118 0.000 0.931 120 F CB 1.737 40.815 39.000 0.130 0.000 1.260 120 F HN -0.328 nan 8.300 nan 0.000 0.465 121 K N 2.460 123.020 120.400 0.267 0.000 2.281 121 K HA 0.554 4.875 4.320 0.002 0.000 0.272 121 K C -1.300 175.312 176.600 0.020 0.000 1.048 121 K CA -0.300 56.023 56.287 0.059 0.000 0.898 121 K CB 1.176 33.711 32.500 0.058 0.000 1.128 121 K HN 0.453 nan 8.250 nan 0.000 0.460 122 V N 5.642 125.511 119.914 -0.075 0.000 2.435 122 V HA 0.352 4.473 4.120 0.002 0.000 0.290 122 V C -0.749 175.187 176.094 -0.263 0.000 1.030 122 V CA -0.868 61.379 62.300 -0.089 0.000 0.881 122 V CB 0.927 32.759 31.823 0.015 0.000 0.983 122 V HN 0.494 nan 8.190 nan 0.000 0.445 123 Y N 4.371 124.521 120.300 -0.250 0.000 2.335 123 Y HA 0.565 5.116 4.550 0.002 0.000 0.338 123 Y C -0.073 175.820 175.900 -0.011 0.000 0.977 123 Y CA -0.804 57.193 58.100 -0.171 0.000 1.114 123 Y CB 1.752 40.017 38.460 -0.325 0.000 1.182 123 Y HN 0.391 nan 8.280 nan 0.000 0.463 124 L N 6.468 127.783 121.223 0.154 0.000 2.316 124 L HA 0.574 4.915 4.340 0.002 0.000 0.280 124 L C -1.342 175.632 176.870 0.174 0.000 1.006 124 L CA -0.471 54.461 54.840 0.155 0.000 0.836 124 L CB 0.539 42.645 42.059 0.079 0.000 1.221 124 L HN 0.665 nan 8.230 nan 0.000 0.418 125 I N 4.608 125.304 120.570 0.210 0.000 2.354 125 I HA 0.254 4.425 4.170 0.002 0.000 0.286 125 I C -0.394 175.810 176.117 0.145 0.000 1.007 125 I CA -0.724 60.682 61.300 0.178 0.000 1.167 125 I CB 1.575 39.696 38.000 0.202 0.000 1.320 125 I HN 0.440 nan 8.210 nan 0.000 0.458 126 D N 6.763 127.225 120.400 0.104 0.000 2.302 126 D HA 0.084 4.726 4.640 0.002 0.000 0.248 126 D C 0.398 176.746 176.300 0.080 0.000 1.094 126 D CA -0.036 54.018 54.000 0.090 0.000 0.897 126 D CB 0.753 41.589 40.800 0.060 0.000 1.200 126 D HN 0.387 nan 8.370 nan 0.000 0.429 127 E N 0.417 120.684 120.200 0.111 0.000 2.183 127 E HA -0.174 4.177 4.350 0.002 0.000 0.196 127 E C 0.981 177.602 176.600 0.034 0.000 1.364 127 E CA 0.130 56.595 56.400 0.110 0.000 0.700 127 E CB -1.438 28.264 29.700 0.004 0.000 1.106 127 E HN 0.368 nan 8.360 nan 0.000 0.347 128 V N 1.424 121.430 119.914 0.152 0.000 2.688 128 V HA -0.282 3.839 4.120 0.002 0.000 0.256 128 V C 2.365 178.585 176.094 0.210 0.000 1.084 128 V CA 2.475 64.865 62.300 0.151 0.000 1.103 128 V CB -0.500 31.443 31.823 0.200 0.000 0.688 128 V HN 0.675 nan 8.190 nan 0.000 0.480 129 H N -1.411 117.779 119.070 0.201 0.000 2.546 129 H HA -0.004 4.553 4.556 0.002 0.000 0.277 129 H C 1.658 177.112 175.328 0.211 0.000 1.004 129 H CA 1.112 57.341 56.048 0.303 0.000 1.231 129 H CB -0.419 29.456 29.762 0.189 0.000 1.382 129 H HN 0.480 nan 8.280 nan 0.000 0.580 130 M N 1.105 120.449 119.600 -0.427 0.000 2.494 130 M HA 0.211 4.692 4.480 0.002 0.000 0.232 130 M C 0.187 176.308 176.300 -0.299 0.000 1.137 130 M CA -0.088 55.002 55.300 -0.351 0.000 1.012 130 M CB 0.421 32.792 32.600 -0.380 0.000 1.567 130 M HN 0.055 nan 8.290 nan 0.000 0.486 131 L N 0.572 121.524 121.223 -0.453 0.000 2.467 131 L HA 0.111 4.452 4.340 0.002 0.000 0.270 131 L C 1.088 177.527 176.870 -0.718 0.000 1.205 131 L CA -0.436 54.041 54.840 -0.606 0.000 0.828 131 L CB 0.673 42.260 42.059 -0.786 0.000 1.101 131 L HN 0.256 nan 8.230 nan 0.000 0.479 132 S N 1.841 117.289 115.700 -0.419 0.000 2.600 132 S HA 0.099 4.570 4.470 0.002 0.000 0.265 132 S C 1.022 175.462 174.600 -0.267 0.000 1.325 132 S CA -0.416 57.639 58.200 -0.242 0.000 1.002 132 S CB 0.985 64.137 63.200 -0.079 0.000 0.921 132 S HN 0.705 nan 8.310 nan 0.000 0.554 133 R N -0.186 120.304 120.500 -0.016 0.000 2.120 133 R HA -0.160 4.181 4.340 0.002 0.000 0.234 133 R C 2.217 178.596 176.300 0.131 0.000 1.123 133 R CA 1.789 57.985 56.100 0.160 0.000 0.975 133 R CB -0.743 29.653 30.300 0.159 0.000 0.866 133 R HN 0.962 nan 8.270 nan 0.000 0.446 134 H N -0.182 118.887 119.070 -0.003 0.000 2.290 134 H HA -0.041 4.516 4.556 0.002 0.000 0.298 134 H C 1.926 177.249 175.328 -0.008 0.000 1.087 134 H CA 2.593 58.640 56.048 -0.001 0.000 1.291 134 H CB -0.219 29.532 29.762 -0.019 0.000 1.369 134 H HN 0.081 nan 8.280 nan 0.000 0.492 135 S N -0.282 115.373 115.700 -0.075 0.000 2.383 135 S HA -0.096 4.375 4.470 0.002 0.000 0.227 135 S C 1.871 176.424 174.600 -0.079 0.000 1.026 135 S CA 0.907 59.023 58.200 -0.139 0.000 0.981 135 S CB -0.389 62.737 63.200 -0.123 0.000 0.818 135 S HN 0.290 nan 8.310 nan 0.000 0.472 136 F N 2.846 122.753 119.950 -0.072 0.000 2.065 136 F HA -0.120 4.408 4.527 0.001 0.000 0.298 136 F C 2.329 178.063 175.800 -0.110 0.000 1.112 136 F CA 0.744 58.699 58.000 -0.076 0.000 1.212 136 F CB -0.985 37.990 39.000 -0.041 0.000 0.975 136 F HN 0.218 nan 8.300 nan 0.000 0.476 137 N N 0.022 118.779 118.700 0.095 0.000 2.223 137 N HA -0.122 4.619 4.740 0.002 0.000 0.185 137 N C 1.994 177.453 175.510 -0.085 0.000 1.016 137 N CA 1.199 54.240 53.050 -0.014 0.000 0.863 137 N CB -0.457 38.013 38.487 -0.029 0.000 0.983 137 N HN 0.266 nan 8.380 nan 0.000 0.429 138 A N 1.325 124.054 122.820 -0.152 0.000 1.877 138 A HA -0.115 4.207 4.320 0.002 0.000 0.216 138 A C 2.257 179.754 177.584 -0.144 0.000 1.186 138 A CA 0.969 52.907 52.037 -0.166 0.000 0.620 138 A CB -0.753 18.120 19.000 -0.211 0.000 0.822 138 A HN 0.223 nan 8.150 nan 0.000 0.443 139 L N -0.310 120.824 121.223 -0.147 0.000 1.994 139 L HA -0.121 4.220 4.340 0.002 0.000 0.208 139 L C 2.279 179.017 176.870 -0.221 0.000 1.071 139 L CA 1.802 56.494 54.840 -0.247 0.000 0.745 139 L CB -0.560 41.393 42.059 -0.177 0.000 0.892 139 L HN 0.457 nan 8.230 nan 0.000 0.431 140 L N -0.276 120.877 121.223 -0.116 0.000 1.978 140 L HA -0.351 3.990 4.340 0.002 0.000 0.218 140 L C 2.690 179.507 176.870 -0.087 0.000 1.075 140 L CA 2.412 57.196 54.840 -0.093 0.000 0.767 140 L CB -0.508 41.514 42.059 -0.062 0.000 0.890 140 L HN 0.442 nan 8.230 nan 0.000 0.434 141 K N -1.113 119.241 120.400 -0.075 0.000 2.089 141 K HA -0.230 4.091 4.320 0.002 0.000 0.210 141 K C 1.800 178.375 176.600 -0.041 0.000 1.048 141 K CA 2.380 58.637 56.287 -0.050 0.000 0.926 141 K CB -0.077 32.398 32.500 -0.043 0.000 0.714 141 K HN 0.406 nan 8.250 nan 0.000 0.448 142 T N 1.209 115.716 114.554 -0.078 0.000 2.857 142 T HA -0.026 4.325 4.350 0.002 0.000 0.266 142 T C 1.630 176.307 174.700 -0.037 0.000 1.048 142 T CA 0.887 62.959 62.100 -0.047 0.000 1.139 142 T CB 0.015 68.800 68.868 -0.139 0.000 0.874 142 T HN 0.166 nan 8.240 nan 0.000 0.455 143 L N 0.620 121.785 121.223 -0.096 0.000 2.291 143 L HA 0.029 4.371 4.340 0.002 0.000 0.214 143 L C 2.460 179.325 176.870 -0.007 0.000 1.120 143 L CA 1.095 55.945 54.840 0.017 0.000 0.799 143 L CB -0.450 41.605 42.059 -0.007 0.000 0.925 143 L HN 0.346 nan 8.230 nan 0.000 0.446 144 E N -0.232 119.946 120.200 -0.037 0.000 2.170 144 E HA -0.076 4.275 4.350 0.002 0.000 0.191 144 E C 0.923 177.486 176.600 -0.061 0.000 0.981 144 E CA 0.415 56.787 56.400 -0.047 0.000 0.830 144 E CB 0.338 30.016 29.700 -0.036 0.000 0.775 144 E HN 0.253 nan 8.360 nan 0.000 0.470 145 E N 1.291 121.469 120.200 -0.037 0.000 3.406 145 E HA 0.156 4.507 4.350 0.002 0.000 0.210 145 E C -2.585 174.020 176.600 0.009 0.000 1.167 145 E CA -2.179 54.209 56.400 -0.021 0.000 1.132 145 E CB 0.818 30.522 29.700 0.007 0.000 1.309 145 E HN -0.072 nan 8.360 nan 0.000 0.424 146 P HA -0.052 nan 4.420 nan 0.000 0.242 146 P C -2.492 174.854 177.300 0.078 0.000 1.116 146 P CA -0.340 62.738 63.100 -0.036 0.000 0.954 146 P CB -0.360 31.164 31.700 -0.293 0.000 0.908 147 P HA 0.031 nan 4.420 nan 0.000 0.264 147 P C 0.127 177.531 177.300 0.173 0.000 1.193 147 P CA 0.275 63.547 63.100 0.288 0.000 0.763 147 P CB 0.472 32.448 31.700 0.460 0.000 0.810 148 E N 2.677 122.901 120.200 0.041 0.000 2.349 148 E HA 0.100 4.452 4.350 0.002 0.000 0.262 148 E C 0.510 177.053 176.600 -0.096 0.000 1.088 148 E CA -0.013 56.315 56.400 -0.121 0.000 0.899 148 E CB 0.089 29.557 29.700 -0.387 0.000 1.044 148 E HN 0.496 nan 8.360 nan 0.000 0.420 149 H N -0.590 118.684 119.070 0.339 0.000 3.863 149 H HA -0.133 4.424 4.556 0.002 0.000 0.160 149 H C -0.584 174.977 175.328 0.389 0.000 0.870 149 H CA 0.933 57.201 56.048 0.368 0.000 1.247 149 H CB -1.954 27.918 29.762 0.184 0.000 0.921 149 H HN 0.157 nan 8.280 nan 0.000 0.421 150 V N 2.384 122.515 119.914 0.362 0.000 2.444 150 V HA 0.484 4.605 4.120 0.002 0.000 0.294 150 V C 0.258 176.423 176.094 0.118 0.000 1.022 150 V CA -0.843 61.579 62.300 0.203 0.000 0.850 150 V CB 2.586 34.486 31.823 0.127 0.000 0.992 150 V HN 0.009 nan 8.190 nan 0.000 0.426 151 K N 3.885 124.286 120.400 0.001 0.000 2.316 151 K HA 0.646 4.967 4.320 0.002 0.000 0.251 151 K C -1.336 175.191 176.600 -0.122 0.000 0.934 151 K CA -0.461 55.834 56.287 0.013 0.000 0.802 151 K CB 2.445 34.927 32.500 -0.030 0.000 1.171 151 K HN 0.436 nan 8.250 nan 0.000 0.426 152 F N 2.260 122.326 119.950 0.194 0.000 2.426 152 F HA 0.412 4.941 4.527 0.002 0.000 0.348 152 F C 0.094 176.020 175.800 0.210 0.000 1.124 152 F CA -0.743 57.367 58.000 0.184 0.000 1.008 152 F CB 1.096 40.156 39.000 0.099 0.000 1.139 152 F HN 0.082 nan 8.300 nan 0.000 0.452 153 L N 5.960 127.395 121.223 0.353 0.000 2.318 153 L HA 0.507 4.849 4.340 0.002 0.000 0.277 153 L C -0.782 176.289 176.870 0.335 0.000 1.008 153 L CA -0.451 54.603 54.840 0.356 0.000 0.846 153 L CB 0.890 43.117 42.059 0.280 0.000 1.220 153 L HN 0.478 nan 8.230 nan 0.000 0.423 154 L N 2.805 124.211 121.223 0.306 0.000 2.334 154 L HA 0.899 5.240 4.340 0.002 0.000 0.275 154 L C 0.182 177.223 176.870 0.285 0.000 1.036 154 L CA -0.524 54.466 54.840 0.250 0.000 0.807 154 L CB 1.770 43.931 42.059 0.170 0.000 1.231 154 L HN 0.648 nan 8.230 nan 0.000 0.438 155 A N 1.194 124.158 122.820 0.241 0.000 2.435 155 A HA 0.857 5.178 4.320 0.002 0.000 0.304 155 A C -0.626 177.080 177.584 0.202 0.000 1.064 155 A CA -0.510 51.669 52.037 0.238 0.000 0.727 155 A CB 2.208 21.324 19.000 0.192 0.000 1.284 155 A HN 0.616 nan 8.150 nan 0.000 0.415 156 T N -0.538 114.129 114.554 0.188 0.000 3.003 156 T HA 0.427 4.779 4.350 0.002 0.000 0.354 156 T C 0.517 175.286 174.700 0.115 0.000 1.651 156 T CA 0.430 62.649 62.100 0.199 0.000 1.103 156 T CB 0.878 69.884 68.868 0.230 0.000 1.450 156 T HN 1.420 nan 8.240 nan 0.000 0.484 157 T N -0.371 114.232 114.554 0.082 0.000 3.081 157 T HA 0.283 4.634 4.350 0.002 0.000 0.250 157 T C 0.328 174.977 174.700 -0.085 0.000 1.100 157 T CA 0.274 62.388 62.100 0.023 0.000 1.038 157 T CB 0.088 68.987 68.868 0.052 0.000 0.962 157 T HN 0.457 nan 8.240 nan 0.000 0.516 158 D N 1.795 122.045 120.400 -0.251 0.000 2.621 158 D HA 0.252 4.894 4.640 0.002 0.000 0.274 158 D C -1.912 174.259 176.300 -0.214 0.000 1.215 158 D CA -2.014 51.803 54.000 -0.305 0.000 0.810 158 D CB 1.681 42.153 40.800 -0.546 0.000 1.248 158 D HN 0.015 nan 8.370 nan 0.000 0.517 159 P HA -0.197 nan 4.420 nan 0.000 0.217 159 P C 1.271 178.551 177.300 -0.034 0.000 1.148 159 P CA 0.990 64.075 63.100 -0.025 0.000 0.828 159 P CB 0.540 32.245 31.700 0.007 0.000 0.783 160 Q N -0.100 119.675 119.800 -0.041 0.000 2.170 160 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 160 Q C 1.885 177.865 176.000 -0.034 0.000 0.976 160 Q CA 0.981 56.762 55.803 -0.036 0.000 0.858 160 Q CB -0.309 28.411 28.738 -0.030 0.000 0.907 160 Q HN 0.344 nan 8.270 nan 0.000 0.433 161 K N 0.427 120.810 120.400 -0.029 0.000 2.515 161 K HA 0.039 4.360 4.320 0.002 0.000 0.196 161 K C 0.692 177.322 176.600 0.050 0.000 1.038 161 K CA 0.346 56.656 56.287 0.039 0.000 0.967 161 K CB -0.054 32.507 32.500 0.102 0.000 0.780 161 K HN 0.232 nan 8.250 nan 0.000 0.483 162 L N 2.313 123.525 121.223 -0.018 0.000 2.312 162 L HA 0.208 4.549 4.340 0.002 0.000 0.281 162 L C -2.177 174.535 176.870 -0.263 0.000 1.070 162 L CA -2.157 52.593 54.840 -0.149 0.000 0.805 162 L CB 1.008 43.026 42.059 -0.069 0.000 1.174 162 L HN -0.218 nan 8.230 nan 0.000 0.434 163 P HA -0.091 nan 4.420 nan 0.000 0.261 163 P C 0.866 178.027 177.300 -0.232 0.000 1.183 163 P CA -0.046 62.832 63.100 -0.370 0.000 0.761 163 P CB 0.604 31.990 31.700 -0.524 0.000 0.785 164 V N 1.856 121.678 119.914 -0.153 0.000 2.828 164 V HA -0.228 3.893 4.120 0.002 0.000 0.260 164 V C 1.652 177.684 176.094 -0.104 0.000 1.101 164 V CA 2.315 64.549 62.300 -0.111 0.000 1.123 164 V CB -2.064 29.711 31.823 -0.080 0.000 0.704 164 V HN 0.601 nan 8.190 nan 0.000 0.493 165 T N -1.532 112.953 114.554 -0.115 0.000 2.904 165 T HA 0.037 4.388 4.350 0.002 0.000 0.267 165 T C 1.804 176.446 174.700 -0.096 0.000 1.059 165 T CA 1.740 63.784 62.100 -0.093 0.000 1.137 165 T CB -0.439 68.375 68.868 -0.089 0.000 0.879 165 T HN 0.521 nan 8.240 nan 0.000 0.467 166 I N 0.252 120.744 120.570 -0.130 0.000 2.429 166 I HA 0.139 4.310 4.170 0.002 0.000 0.247 166 I C 2.450 178.501 176.117 -0.109 0.000 1.099 166 I CA 0.428 61.656 61.300 -0.119 0.000 1.422 166 I CB -0.275 37.637 38.000 -0.147 0.000 1.112 166 I HN 0.141 nan 8.210 nan 0.000 0.430 167 L N 0.444 121.597 121.223 -0.116 0.000 2.043 167 L HA -0.290 4.051 4.340 0.002 0.000 0.212 167 L C 2.690 179.495 176.870 -0.108 0.000 1.075 167 L CA 1.922 56.698 54.840 -0.107 0.000 0.752 167 L CB -0.263 41.739 42.059 -0.095 0.000 0.891 167 L HN 0.265 nan 8.230 nan 0.000 0.432 168 S N -0.778 114.867 115.700 -0.091 0.000 2.442 168 S HA -0.174 4.297 4.470 0.002 0.000 0.236 168 S C 1.874 176.433 174.600 -0.069 0.000 1.007 168 S CA 1.008 59.162 58.200 -0.077 0.000 0.965 168 S CB -0.246 62.918 63.200 -0.059 0.000 0.773 168 S HN 0.445 nan 8.310 nan 0.000 0.504 169 R N -0.369 120.091 120.500 -0.067 0.000 2.359 169 R HA 0.367 4.708 4.340 0.002 0.000 0.231 169 R C -0.200 176.006 176.300 -0.156 0.000 0.913 169 R CA 0.032 56.115 56.100 -0.029 0.000 1.075 169 R CB -0.104 30.227 30.300 0.051 0.000 1.087 169 R HN 0.363 nan 8.270 nan 0.000 0.515 170 C N -0.567 118.611 119.300 -0.202 0.000 2.486 170 C HA 0.483 4.944 4.460 0.002 0.000 0.348 170 C C -0.551 174.224 174.990 -0.359 0.000 1.203 170 C CA -1.293 57.543 59.018 -0.303 0.000 1.911 170 C CB 1.213 28.808 27.740 -0.242 0.000 2.340 170 C HN 0.185 nan 8.230 nan 0.000 0.511 171 L N 2.193 123.118 121.223 -0.497 0.000 2.255 171 L HA 0.363 4.704 4.340 0.002 0.000 0.289 171 L C -0.215 176.230 176.870 -0.708 0.000 1.046 171 L CA 0.571 55.026 54.840 -0.641 0.000 0.816 171 L CB 0.417 41.990 42.059 -0.810 0.000 1.197 171 L HN 0.695 nan 8.230 nan 0.000 0.427 172 Q N 4.522 123.887 119.800 -0.725 0.000 2.256 172 Q HA 0.512 4.853 4.340 0.002 0.000 0.254 172 Q C -1.450 173.963 176.000 -0.977 0.000 0.916 172 Q CA 0.063 55.443 55.803 -0.704 0.000 0.932 172 Q CB 1.478 29.923 28.738 -0.489 0.000 1.207 172 Q HN 0.437 nan 8.270 nan 0.000 0.426 173 F N 1.079 120.744 119.950 -0.475 0.000 2.518 173 F HA 0.307 4.836 4.527 0.002 0.000 0.323 173 F C -0.484 175.149 175.800 -0.278 0.000 1.129 173 F CA -0.877 56.950 58.000 -0.289 0.000 0.920 173 F CB 1.363 40.276 39.000 -0.145 0.000 1.160 173 F HN 0.517 nan 8.300 nan 0.000 0.440 174 H N 3.766 122.992 119.070 0.259 0.000 2.640 174 H HA 0.468 5.025 4.556 0.002 0.000 0.297 174 H C -0.703 174.808 175.328 0.304 0.000 1.073 174 H CA -0.627 55.556 56.048 0.225 0.000 1.305 174 H CB 0.685 30.540 29.762 0.156 0.000 1.404 174 H HN 0.360 nan 8.280 nan 0.000 0.459 175 L N 3.164 124.569 121.223 0.303 0.000 2.371 175 L HA 0.263 4.604 4.340 0.002 0.000 0.272 175 L C 0.322 177.320 176.870 0.213 0.000 1.124 175 L CA 0.018 55.003 54.840 0.242 0.000 0.816 175 L CB 0.663 42.811 42.059 0.148 0.000 1.129 175 L HN 0.543 nan 8.230 nan 0.000 0.448 176 K N 1.575 122.095 120.400 0.199 0.000 2.118 176 K HA 0.735 5.056 4.320 0.002 0.000 0.254 176 K C -0.399 176.252 176.600 0.084 0.000 0.961 176 K CA -0.850 55.513 56.287 0.127 0.000 0.876 176 K CB 1.326 33.889 32.500 0.106 0.000 1.077 176 K HN 0.672 nan 8.250 nan 0.000 0.440 177 A N 2.445 125.300 122.820 0.058 0.000 2.445 177 A HA 0.198 4.519 4.320 0.002 0.000 0.242 177 A C -0.162 177.443 177.584 0.036 0.000 1.075 177 A CA -0.267 51.795 52.037 0.041 0.000 0.777 177 A CB -0.154 18.864 19.000 0.031 0.000 1.013 177 A HN 0.617 nan 8.150 nan 0.000 0.493 178 L N 1.942 123.182 121.223 0.029 0.000 2.395 178 L HA 0.215 4.556 4.340 0.002 0.000 0.269 178 L C 0.197 177.076 176.870 0.015 0.000 1.133 178 L CA -0.765 54.089 54.840 0.023 0.000 0.812 178 L CB 0.388 42.458 42.059 0.019 0.000 1.125 178 L HN 0.620 nan 8.230 nan 0.000 0.452 179 D N 0.750 121.157 120.400 0.011 0.000 2.378 179 D HA 0.005 4.646 4.640 0.002 0.000 0.238 179 D C 1.105 177.409 176.300 0.006 0.000 1.180 179 D CA -0.179 53.825 54.000 0.006 0.000 0.895 179 D CB 1.399 42.200 40.800 0.001 0.000 1.192 179 D HN 0.182 nan 8.370 nan 0.000 0.438 180 V N 1.083 121.000 119.914 0.004 0.000 2.343 180 V HA -0.234 3.887 4.120 0.002 0.000 0.247 180 V C 2.240 178.338 176.094 0.007 0.000 1.051 180 V CA 1.854 64.157 62.300 0.004 0.000 1.036 180 V CB -0.372 31.452 31.823 0.002 0.000 0.654 180 V HN 0.524 nan 8.190 nan 0.000 0.451 181 E N 0.288 120.492 120.200 0.008 0.000 2.106 181 E HA -0.221 4.130 4.350 0.002 0.000 0.192 181 E C 2.201 178.817 176.600 0.026 0.000 0.984 181 E CA 1.493 57.902 56.400 0.016 0.000 0.806 181 E CB -0.300 29.402 29.700 0.004 0.000 0.750 181 E HN 0.653 nan 8.360 nan 0.000 0.458 182 Q N -0.271 119.534 119.800 0.009 0.000 2.084 182 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 182 Q C 2.328 178.348 176.000 0.034 0.000 0.978 182 Q CA 1.683 57.492 55.803 0.009 0.000 0.844 182 Q CB -0.130 28.608 28.738 0.001 0.000 0.898 182 Q HN 0.402 nan 8.270 nan 0.000 0.426 183 I N 0.016 120.598 120.570 0.020 0.000 2.233 183 I HA -0.234 3.937 4.170 0.002 0.000 0.243 183 I C 2.644 178.762 176.117 0.001 0.000 1.093 183 I CA 0.774 62.079 61.300 0.009 0.000 1.380 183 I CB -0.327 37.673 38.000 -0.001 0.000 1.067 183 I HN 0.167 nan 8.210 nan 0.000 0.413 184 R N 0.372 120.876 120.500 0.006 0.000 2.096 184 R HA -0.266 4.075 4.340 0.002 0.000 0.240 184 R C 2.567 178.857 176.300 -0.017 0.000 1.139 184 R CA 1.878 57.971 56.100 -0.013 0.000 0.952 184 R CB -0.584 29.717 30.300 0.001 0.000 0.854 184 R HN 0.461 nan 8.270 nan 0.000 0.436 185 H N 0.019 119.053 119.070 -0.061 0.000 2.389 185 H HA -0.139 4.418 4.556 0.002 0.000 0.299 185 H C 1.914 177.202 175.328 -0.066 0.000 1.081 185 H CA 2.034 58.044 56.048 -0.062 0.000 1.345 185 H CB 0.233 29.965 29.762 -0.051 0.000 1.393 185 H HN 0.253 nan 8.280 nan 0.000 0.520 186 Q N 0.801 120.633 119.800 0.053 0.000 2.079 186 Q HA -0.051 4.290 4.340 0.002 0.000 0.200 186 Q C 2.709 178.623 176.000 -0.143 0.000 0.974 186 Q CA 1.285 57.089 55.803 0.001 0.000 0.840 186 Q CB -0.341 28.411 28.738 0.023 0.000 0.898 186 Q HN 0.512 nan 8.270 nan 0.000 0.430 187 L N 0.200 121.327 121.223 -0.160 0.000 2.017 187 L HA -0.184 4.157 4.340 0.002 0.000 0.208 187 L C 2.564 179.228 176.870 -0.343 0.000 1.073 187 L CA 1.849 56.549 54.840 -0.233 0.000 0.745 187 L CB -0.632 41.322 42.059 -0.174 0.000 0.894 187 L HN 0.423 nan 8.230 nan 0.000 0.432 188 E N -0.392 119.596 120.200 -0.354 0.000 2.058 188 E HA -0.314 4.037 4.350 0.002 0.000 0.194 188 E C 2.224 178.574 176.600 -0.417 0.000 0.997 188 E CA 1.471 57.580 56.400 -0.486 0.000 0.801 188 E CB -0.160 29.306 29.700 -0.390 0.000 0.746 188 E HN 0.531 nan 8.360 nan 0.000 0.450 189 H N 0.364 119.155 119.070 -0.466 0.000 2.352 189 H HA -0.125 4.432 4.556 0.002 0.000 0.299 189 H C 2.221 177.258 175.328 -0.485 0.000 1.097 189 H CA 1.721 57.521 56.048 -0.413 0.000 1.311 189 H CB -0.042 29.502 29.762 -0.363 0.000 1.377 189 H HN 0.235 nan 8.280 nan 0.000 0.504 190 I N 0.721 120.804 120.570 -0.812 0.000 2.202 190 I HA -0.283 3.888 4.170 0.002 0.000 0.242 190 I C 2.636 178.317 176.117 -0.726 0.000 1.091 190 I CA 0.748 61.326 61.300 -1.204 0.000 1.368 190 I CB -0.157 37.149 38.000 -1.156 0.000 1.058 190 I HN 0.237 nan 8.210 nan 0.000 0.410 191 L N 0.371 121.311 121.223 -0.471 0.000 2.131 191 L HA -0.210 4.131 4.340 0.002 0.000 0.210 191 L C 2.215 178.998 176.870 -0.145 0.000 1.092 191 L CA 1.066 55.763 54.840 -0.239 0.000 0.759 191 L CB -0.779 41.176 42.059 -0.173 0.000 0.903 191 L HN 0.321 nan 8.230 nan 0.000 0.435 192 N N -0.191 118.392 118.700 -0.194 0.000 2.142 192 N HA -0.155 4.586 4.740 0.002 0.000 0.186 192 N C 1.806 177.124 175.510 -0.320 0.000 1.023 192 N CA 1.020 53.997 53.050 -0.121 0.000 0.852 192 N CB -0.093 38.342 38.487 -0.087 0.000 0.998 192 N HN 0.286 nan 8.380 nan 0.000 0.424 193 E N 0.891 120.858 120.200 -0.389 0.000 2.152 193 E HA -0.080 4.271 4.350 0.002 0.000 0.192 193 E C 1.272 177.673 176.600 -0.332 0.000 0.983 193 E CA 0.632 56.834 56.400 -0.330 0.000 0.818 193 E CB -0.014 29.610 29.700 -0.125 0.000 0.758 193 E HN 0.397 nan 8.360 nan 0.000 0.467 194 E N 0.062 120.138 120.200 -0.207 0.000 2.435 194 E HA -0.068 4.283 4.350 0.002 0.000 0.195 194 E C -0.205 176.382 176.600 -0.022 0.000 1.029 194 E CA 0.154 56.528 56.400 -0.044 0.000 0.865 194 E CB -0.106 29.604 29.700 0.017 0.000 0.833 194 E HN 0.317 nan 8.360 nan 0.000 0.510 195 H N -0.789 118.297 119.070 0.027 0.000 2.819 195 H HA -0.161 4.396 4.556 0.002 0.000 0.315 195 H C -0.196 175.140 175.328 0.013 0.000 1.242 195 H CA 0.616 56.674 56.048 0.018 0.000 1.157 195 H CB -2.289 27.484 29.762 0.017 0.000 1.451 195 H HN 0.185 nan 8.280 nan 0.000 0.430 196 I N 0.233 120.851 120.570 0.079 0.000 2.404 196 I HA 0.480 4.651 4.170 0.002 0.000 0.293 196 I C 0.958 177.106 176.117 0.052 0.000 0.992 196 I CA -0.619 60.719 61.300 0.064 0.000 1.149 196 I CB 1.759 39.790 38.000 0.051 0.000 1.315 196 I HN 0.327 nan 8.210 nan 0.000 0.446 197 A N 6.876 129.690 122.820 -0.010 0.000 2.425 197 A HA 0.428 4.750 4.320 0.002 0.000 0.249 197 A C -0.344 177.197 177.584 -0.072 0.000 1.084 197 A CA 0.084 52.049 52.037 -0.120 0.000 0.781 197 A CB -0.004 18.944 19.000 -0.086 0.000 1.019 197 A HN 0.888 nan 8.150 nan 0.000 0.490 198 H N 0.177 119.232 119.070 -0.026 0.000 3.012 198 H HA 0.606 5.163 4.556 0.002 0.000 0.367 198 H C -1.506 173.807 175.328 -0.026 0.000 1.211 198 H CA -0.882 55.147 56.048 -0.032 0.000 1.139 198 H CB 1.142 30.874 29.762 -0.049 0.000 1.838 198 H HN 0.640 nan 8.280 nan 0.000 0.550 199 E N 1.689 121.962 120.200 0.121 0.000 2.212 199 E HA 0.214 4.566 4.350 0.002 0.000 0.268 199 E C -2.073 174.584 176.600 0.094 0.000 0.902 199 E CA -2.113 54.330 56.400 0.073 0.000 0.779 199 E CB 2.550 32.266 29.700 0.028 0.000 1.172 199 E HN 0.313 nan 8.360 nan 0.000 0.409 200 P HA -0.258 nan 4.420 nan 0.000 0.216 200 P C 1.311 178.626 177.300 0.026 0.000 1.167 200 P CA 1.176 64.306 63.100 0.050 0.000 0.914 200 P CB 0.255 31.977 31.700 0.037 0.000 0.793 201 R N -0.455 120.058 120.500 0.022 0.000 2.083 201 R HA -0.079 4.262 4.340 0.002 0.000 0.237 201 R C 2.193 178.499 176.300 0.010 0.000 1.137 201 R CA 2.030 58.137 56.100 0.013 0.000 0.951 201 R CB -1.632 28.674 30.300 0.011 0.000 0.851 201 R HN 0.129 nan 8.270 nan 0.000 0.434 202 A N 1.078 123.907 122.820 0.016 0.000 1.892 202 A HA -0.175 4.146 4.320 0.002 0.000 0.218 202 A C 2.439 180.022 177.584 -0.001 0.000 1.188 202 A CA 1.651 53.695 52.037 0.012 0.000 0.631 202 A CB -0.731 18.283 19.000 0.024 0.000 0.822 202 A HN 0.313 nan 8.150 nan 0.000 0.447 203 L N -0.952 120.266 121.223 -0.009 0.000 2.083 203 L HA -0.260 4.081 4.340 0.002 0.000 0.209 203 L C 2.890 179.743 176.870 -0.028 0.000 1.083 203 L CA 1.607 56.423 54.840 -0.039 0.000 0.752 203 L CB -0.804 41.207 42.059 -0.080 0.000 0.899 203 L HN 0.529 nan 8.230 nan 0.000 0.433 204 Q N 0.115 119.907 119.800 -0.014 0.000 2.084 204 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 204 Q C 2.387 178.383 176.000 -0.007 0.000 0.978 204 Q CA 1.281 57.079 55.803 -0.008 0.000 0.844 204 Q CB -0.202 28.536 28.738 -0.001 0.000 0.898 204 Q HN 0.518 nan 8.270 nan 0.000 0.426 205 L N 0.298 121.518 121.223 -0.005 0.000 2.083 205 L HA -0.192 4.149 4.340 0.002 0.000 0.209 205 L C 2.299 179.165 176.870 -0.006 0.000 1.083 205 L CA 0.888 55.726 54.840 -0.004 0.000 0.752 205 L CB -0.335 41.723 42.059 -0.001 0.000 0.899 205 L HN 0.244 nan 8.230 nan 0.000 0.433 206 L N -0.655 120.561 121.223 -0.012 0.000 2.072 206 L HA -0.137 4.205 4.340 0.002 0.000 0.205 206 L C 2.875 179.736 176.870 -0.015 0.000 1.079 206 L CA 1.002 55.833 54.840 -0.015 0.000 0.752 206 L CB -0.667 41.378 42.059 -0.024 0.000 0.906 206 L HN 0.216 nan 8.230 nan 0.000 0.436 207 A N 0.054 122.863 122.820 -0.017 0.000 1.902 207 A HA -0.247 4.074 4.320 0.002 0.000 0.217 207 A C 2.444 180.025 177.584 -0.006 0.000 1.181 207 A CA 1.769 53.798 52.037 -0.013 0.000 0.623 207 A CB -0.563 18.429 19.000 -0.013 0.000 0.818 207 A HN 0.333 nan 8.150 nan 0.000 0.443 208 R N -0.453 120.045 120.500 -0.004 0.000 2.075 208 R HA -0.057 4.284 4.340 0.002 0.000 0.232 208 R C 2.247 178.546 176.300 -0.000 0.000 1.126 208 R CA 1.327 57.426 56.100 -0.001 0.000 0.963 208 R CB -0.382 29.918 30.300 -0.001 0.000 0.858 208 R HN 0.425 nan 8.270 nan 0.000 0.435 209 A N 0.589 123.408 122.820 -0.001 0.000 2.070 209 A HA -0.038 4.283 4.320 0.002 0.000 0.220 209 A C 2.212 179.797 177.584 0.001 0.000 1.159 209 A CA 1.397 53.434 52.037 -0.000 0.000 0.656 209 A CB -0.478 18.521 19.000 -0.001 0.000 0.800 209 A HN 0.527 nan 8.150 nan 0.000 0.453 210 A N -0.878 121.942 122.820 -0.001 0.000 2.067 210 A HA 0.044 4.365 4.320 0.002 0.000 0.219 210 A C 0.885 178.472 177.584 0.005 0.000 1.158 210 A CA 1.111 53.148 52.037 0.001 0.000 0.661 210 A CB -0.421 18.578 19.000 -0.002 0.000 0.801 210 A HN 0.601 nan 8.150 nan 0.000 0.452 211 E N -2.510 117.693 120.200 0.005 0.000 2.222 211 E HA -0.204 4.147 4.350 0.002 0.000 0.189 211 E C 0.924 177.530 176.600 0.010 0.000 1.415 211 E CA 0.540 56.944 56.400 0.007 0.000 0.689 211 E CB -1.650 28.054 29.700 0.008 0.000 1.107 211 E HN 1.414 nan 8.360 nan 0.000 0.350 212 G N -0.126 108.680 108.800 0.010 0.000 2.267 212 G HA2 -0.383 3.579 3.960 0.002 0.000 0.257 212 G HA3 -0.383 3.579 3.960 0.002 0.000 0.257 212 G C 0.282 175.191 174.900 0.016 0.000 0.998 212 G CA 0.364 45.473 45.100 0.014 0.000 0.620 212 G HN 0.806 nan 8.290 nan 0.000 0.529 213 S N 0.423 116.131 115.700 0.013 0.000 2.429 213 S HA 0.598 5.069 4.470 0.002 0.000 0.302 213 S C 1.299 175.904 174.600 0.009 0.000 1.115 213 S CA -0.409 57.800 58.200 0.013 0.000 1.095 213 S CB 1.042 64.251 63.200 0.015 0.000 0.987 213 S HN 0.491 nan 8.310 nan 0.000 0.474 214 L N 5.722 126.950 121.223 0.009 0.000 2.156 214 L HA 0.164 4.505 4.340 0.002 0.000 0.208 214 L C 2.360 179.235 176.870 0.007 0.000 1.095 214 L CA 1.593 56.436 54.840 0.006 0.000 0.770 214 L CB -1.123 40.941 42.059 0.009 0.000 0.914 214 L HN 0.836 nan 8.230 nan 0.000 0.439 215 R N -0.455 120.052 120.500 0.011 0.000 2.066 215 R HA -0.150 4.191 4.340 0.002 0.000 0.232 215 R C 1.812 178.118 176.300 0.011 0.000 1.131 215 R CA 1.737 57.846 56.100 0.014 0.000 0.955 215 R CB -0.096 30.213 30.300 0.014 0.000 0.851 215 R HN 0.277 nan 8.270 nan 0.000 0.432 216 D N 0.270 120.675 120.400 0.009 0.000 2.178 216 D HA -0.105 4.536 4.640 0.002 0.000 0.201 216 D C 1.687 177.988 176.300 0.002 0.000 0.980 216 D CA 1.405 55.410 54.000 0.007 0.000 0.842 216 D CB -0.224 40.581 40.800 0.008 0.000 0.948 216 D HN 0.421 nan 8.370 nan 0.000 0.472 217 A N 0.588 123.407 122.820 -0.002 0.000 1.902 217 A HA -0.109 4.212 4.320 0.002 0.000 0.217 217 A C 2.341 179.914 177.584 -0.018 0.000 1.181 217 A CA 0.880 52.910 52.037 -0.012 0.000 0.623 217 A CB -0.685 18.305 19.000 -0.016 0.000 0.818 217 A HN 0.208 nan 8.150 nan 0.000 0.443 218 L N -0.976 120.240 121.223 -0.012 0.000 2.109 218 L HA -0.097 4.245 4.340 0.002 0.000 0.207 218 L C 2.871 179.740 176.870 -0.001 0.000 1.086 218 L CA 1.331 56.164 54.840 -0.012 0.000 0.760 218 L CB -0.403 41.660 42.059 0.007 0.000 0.910 218 L HN 0.495 nan 8.230 nan 0.000 0.437 219 S N 0.197 115.900 115.700 0.005 0.000 2.383 219 S HA -0.104 4.367 4.470 0.002 0.000 0.227 219 S C 1.978 176.580 174.600 0.003 0.000 1.026 219 S CA 1.030 59.235 58.200 0.008 0.000 0.981 219 S CB -0.103 63.103 63.200 0.010 0.000 0.818 219 S HN 0.291 nan 8.310 nan 0.000 0.472 220 L N 0.675 121.897 121.223 -0.001 0.000 2.156 220 L HA -0.039 4.302 4.340 0.002 0.000 0.208 220 L C 2.674 179.539 176.870 -0.007 0.000 1.095 220 L CA 1.319 56.158 54.840 -0.003 0.000 0.770 220 L CB -0.726 41.331 42.059 -0.005 0.000 0.914 220 L HN 0.308 nan 8.230 nan 0.000 0.439 221 T N -1.385 113.160 114.554 -0.014 0.000 2.857 221 T HA -0.154 4.197 4.350 0.002 0.000 0.266 221 T C 1.484 176.178 174.700 -0.010 0.000 1.048 221 T CA 1.121 63.209 62.100 -0.021 0.000 1.139 221 T CB -0.150 68.692 68.868 -0.044 0.000 0.874 221 T HN 0.262 nan 8.240 nan 0.000 0.455 222 D N 0.859 121.258 120.400 -0.003 0.000 2.144 222 D HA -0.083 4.558 4.640 0.002 0.000 0.200 222 D C 2.177 178.481 176.300 0.007 0.000 0.978 222 D CA 0.880 54.884 54.000 0.007 0.000 0.833 222 D CB -0.155 40.654 40.800 0.015 0.000 0.961 222 D HN 0.457 nan 8.370 nan 0.000 0.470 223 Q N 0.184 119.987 119.800 0.005 0.000 2.123 223 Q HA -0.078 4.263 4.340 0.002 0.000 0.199 223 Q C 2.011 178.014 176.000 0.005 0.000 0.966 223 Q CA 1.171 56.977 55.803 0.006 0.000 0.845 223 Q CB 0.071 28.812 28.738 0.005 0.000 0.907 223 Q HN 0.148 nan 8.270 nan 0.000 0.439 224 A N 0.960 123.782 122.820 0.003 0.000 1.877 224 A HA -0.174 4.147 4.320 0.002 0.000 0.216 224 A C 1.982 179.570 177.584 0.006 0.000 1.186 224 A CA 1.344 53.383 52.037 0.003 0.000 0.620 224 A CB -0.692 18.308 19.000 0.001 0.000 0.822 224 A HN 0.458 nan 8.150 nan 0.000 0.443 225 I N -0.197 120.377 120.570 0.006 0.000 2.163 225 I HA -0.299 3.872 4.170 0.002 0.000 0.243 225 I C 2.955 179.078 176.117 0.010 0.000 1.085 225 I CA 1.179 62.485 61.300 0.010 0.000 1.347 225 I CB -0.311 37.696 38.000 0.012 0.000 1.044 225 I HN 0.359 nan 8.210 nan 0.000 0.408 226 A N 0.317 123.143 122.820 0.010 0.000 1.930 226 A HA -0.190 4.131 4.320 0.002 0.000 0.217 226 A C 2.388 179.977 177.584 0.008 0.000 1.175 226 A CA 2.079 54.122 52.037 0.010 0.000 0.627 226 A CB -0.629 18.377 19.000 0.010 0.000 0.815 226 A HN 0.524 nan 8.150 nan 0.000 0.443 227 S N -1.605 114.099 115.700 0.007 0.000 2.548 227 S HA 0.309 4.780 4.470 0.002 0.000 0.215 227 S C 1.141 175.744 174.600 0.005 0.000 0.976 227 S CA 0.548 58.751 58.200 0.006 0.000 0.908 227 S CB 0.040 63.243 63.200 0.005 0.000 0.781 227 S HN 0.688 nan 8.310 nan 0.000 0.519 228 G N 0.798 109.601 108.800 0.006 0.000 4.644 228 G HA2 0.480 4.441 3.960 0.002 0.000 0.307 228 G HA3 0.480 4.441 3.960 0.002 0.000 0.307 228 G C -0.641 174.262 174.900 0.005 0.000 1.331 228 G CA -0.583 44.520 45.100 0.005 0.000 1.059 228 G HN 0.281 nan 8.290 nan 0.000 0.590 229 D N -0.665 119.738 120.400 0.005 0.000 2.837 229 D HA -0.151 4.490 4.640 0.002 0.000 0.230 229 D C 1.575 177.879 176.300 0.006 0.000 1.152 229 D CA 1.863 55.865 54.000 0.005 0.000 0.736 229 D CB -1.155 39.646 40.800 0.002 0.000 1.084 229 D HN 1.132 nan 8.370 nan 0.000 0.429 230 G N -0.394 108.411 108.800 0.009 0.000 2.176 230 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 230 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 230 G C 0.113 175.021 174.900 0.014 0.000 1.024 230 G CA 0.913 46.021 45.100 0.012 0.000 0.755 230 G HN 0.858 nan 8.290 nan 0.000 0.507 231 Q N -2.393 117.414 119.800 0.012 0.000 2.648 231 Q HA 0.732 5.073 4.340 0.002 0.000 0.300 231 Q C -1.240 174.772 176.000 0.019 0.000 0.954 231 Q CA -1.212 54.600 55.803 0.015 0.000 0.757 231 Q CB 1.974 30.714 28.738 0.003 0.000 1.482 231 Q HN 0.451 nan 8.270 nan 0.000 0.437 232 V N 2.335 122.269 119.914 0.033 0.000 2.284 232 V HA 0.452 4.573 4.120 0.002 0.000 0.274 232 V C -0.602 175.515 176.094 0.038 0.000 1.023 232 V CA -0.272 62.050 62.300 0.036 0.000 0.808 232 V CB 0.656 32.508 31.823 0.049 0.000 1.035 232 V HN 0.788 nan 8.190 nan 0.000 0.445 233 S N 2.136 117.847 115.700 0.020 0.000 2.578 233 S HA 0.404 4.875 4.470 0.002 0.000 0.301 233 S C 1.033 175.641 174.600 0.013 0.000 1.091 233 S CA -0.251 57.958 58.200 0.015 0.000 1.032 233 S CB 1.795 64.998 63.200 0.005 0.000 1.064 233 S HN 0.487 nan 8.310 nan 0.000 0.508 234 T N 1.472 116.033 114.554 0.012 0.000 2.720 234 T HA -0.156 4.196 4.350 0.002 0.000 0.268 234 T C 1.767 176.471 174.700 0.006 0.000 1.037 234 T CA 1.855 63.961 62.100 0.009 0.000 1.144 234 T CB -0.436 68.437 68.868 0.009 0.000 0.864 234 T HN 0.734 nan 8.240 nan 0.000 0.444 235 Q N 0.270 120.073 119.800 0.005 0.000 2.020 235 Q HA -0.057 4.285 4.340 0.002 0.000 0.202 235 Q C 2.589 178.591 176.000 0.003 0.000 0.982 235 Q CA 1.458 57.263 55.803 0.003 0.000 0.838 235 Q CB -0.263 28.477 28.738 0.002 0.000 0.899 235 Q HN 0.561 nan 8.270 nan 0.000 0.423 236 A N -0.444 122.378 122.820 0.004 0.000 1.930 236 A HA -0.107 4.214 4.320 0.002 0.000 0.217 236 A C 2.160 179.747 177.584 0.004 0.000 1.175 236 A CA 1.227 53.266 52.037 0.004 0.000 0.627 236 A CB -0.486 18.516 19.000 0.004 0.000 0.815 236 A HN 0.289 nan 8.150 nan 0.000 0.443 237 V N -0.325 119.592 119.914 0.005 0.000 2.358 237 V HA -0.190 3.932 4.120 0.002 0.000 0.246 237 V C 2.782 178.878 176.094 0.003 0.000 1.047 237 V CA 2.220 64.522 62.300 0.003 0.000 1.035 237 V CB -0.711 31.114 31.823 0.004 0.000 0.658 237 V HN 0.552 nan 8.190 nan 0.000 0.452 238 S N 0.316 116.018 115.700 0.003 0.000 2.359 238 S HA -0.221 4.250 4.470 0.002 0.000 0.224 238 S C 2.231 176.832 174.600 0.002 0.000 1.035 238 S CA 1.569 59.771 58.200 0.003 0.000 1.018 238 S CB -0.541 62.661 63.200 0.003 0.000 0.876 238 S HN 0.656 nan 8.310 nan 0.000 0.448 239 A N 1.559 124.380 122.820 0.003 0.000 1.877 239 A HA -0.107 4.214 4.320 0.002 0.000 0.216 239 A C 2.142 179.727 177.584 0.003 0.000 1.186 239 A CA 1.829 53.867 52.037 0.002 0.000 0.620 239 A CB -0.677 18.324 19.000 0.002 0.000 0.822 239 A HN 0.543 nan 8.150 nan 0.000 0.443 240 M N -0.680 118.922 119.600 0.003 0.000 2.117 240 M HA -0.074 4.407 4.480 0.002 0.000 0.262 240 M C 1.614 177.915 176.300 0.003 0.000 1.065 240 M CA 1.687 56.988 55.300 0.003 0.000 1.114 240 M CB -0.195 32.407 32.600 0.003 0.000 1.361 240 M HN 0.390 nan 8.290 nan 0.000 0.408 241 L N -0.389 120.835 121.223 0.002 0.000 2.418 241 L HA 0.163 4.505 4.340 0.002 0.000 0.218 241 L C 1.183 178.054 176.870 0.002 0.000 1.125 241 L CA 0.486 55.327 54.840 0.002 0.000 0.835 241 L CB -0.389 41.671 42.059 0.001 0.000 0.953 241 L HN 0.676 nan 8.230 nan 0.000 0.454 242 G N 0.886 109.687 108.800 0.002 0.000 2.212 242 G HA2 -0.238 3.724 3.960 0.002 0.000 0.255 242 G HA3 -0.238 3.724 3.960 0.002 0.000 0.255 242 G C 0.257 175.158 174.900 0.002 0.000 1.062 242 G CA 0.283 45.384 45.100 0.002 0.000 0.815 242 G HN 0.241 nan 8.290 nan 0.000 0.497 243 T N 0.000 114.555 114.554 0.002 0.000 3.816 243 T HA 0.000 4.351 4.350 0.002 0.000 0.228 243 T CA 0.000 62.101 62.100 0.002 0.000 1.349 243 T CB 0.000 68.869 68.868 0.002 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658