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 1vqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.055 120.548 120.500 -0.012 0.000 2.832 2 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 2 R C -0.115 176.175 176.300 -0.017 0.000 0.996 2 R CA -0.971 55.124 56.100 -0.009 0.000 0.977 2 R CB 1.593 31.894 30.300 0.002 0.000 1.168 2 R HN 0.387 nan 8.270 nan 0.000 0.482 3 R N 2.251 122.741 120.500 -0.017 0.000 2.590 3 R HA 0.134 4.474 4.340 -0.000 0.000 0.274 3 R C 0.666 176.953 176.300 -0.021 0.000 1.061 3 R CA -0.071 56.012 56.100 -0.029 0.000 1.081 3 R CB -0.053 30.229 30.300 -0.029 0.000 0.984 3 R HN 0.594 nan 8.270 nan 0.000 0.448 4 I N -1.043 119.504 120.570 -0.038 0.000 3.079 4 I HA -0.002 4.168 4.170 -0.000 0.000 0.295 4 I C 1.609 177.721 176.117 -0.008 0.000 1.094 4 I CA -0.571 60.723 61.300 -0.011 0.000 1.295 4 I CB 0.603 38.579 38.000 -0.041 0.000 1.443 4 I HN 0.613 nan 8.210 nan 0.000 0.607 5 Q N 2.504 122.323 119.800 0.031 0.000 2.112 5 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 5 Q C 1.931 177.884 176.000 -0.078 0.000 0.987 5 Q CA 2.438 58.260 55.803 0.031 0.000 0.858 5 Q CB -0.476 28.317 28.738 0.090 0.000 0.905 5 Q HN 1.055 nan 8.270 nan 0.000 0.420 6 G N -0.053 108.710 108.800 -0.063 0.000 2.462 6 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 6 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 6 G C 1.121 175.927 174.900 -0.158 0.000 1.121 6 G CA 0.830 45.866 45.100 -0.107 0.000 0.758 6 G HN 0.449 nan 8.290 nan 0.000 0.559 7 Q N -0.784 118.934 119.800 -0.137 0.000 2.250 7 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 7 Q C 2.778 178.669 176.000 -0.182 0.000 0.941 7 Q CA 0.217 55.940 55.803 -0.134 0.000 0.872 7 Q CB 0.074 28.758 28.738 -0.089 0.000 0.965 7 Q HN 0.191 nan 8.270 nan 0.000 0.480 8 R N 0.859 121.231 120.500 -0.214 0.000 2.096 8 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 8 R C 2.039 177.962 176.300 -0.628 0.000 1.127 8 R CA 1.203 57.157 56.100 -0.245 0.000 0.968 8 R CB -0.186 30.085 30.300 -0.049 0.000 0.861 8 R HN 0.153 nan 8.270 nan 0.000 0.440 9 R N -0.939 118.938 120.500 -1.038 0.000 2.112 9 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 9 R C 2.272 178.281 176.300 -0.486 0.000 1.137 9 R CA 1.705 57.087 56.100 -1.196 0.000 0.944 9 R CB -0.952 28.956 30.300 -0.654 0.000 0.857 9 R HN 0.417 nan 8.270 nan 0.000 0.435 10 G N 0.833 109.459 108.800 -0.291 0.000 2.499 10 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G C 1.271 176.115 174.900 -0.094 0.000 1.109 10 G CA 0.575 45.587 45.100 -0.146 0.000 0.749 10 G HN 0.327 nan 8.290 nan 0.000 0.568 11 R N -0.041 120.401 120.500 -0.096 0.000 2.285 11 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 11 R C 1.802 178.111 176.300 0.015 0.000 1.068 11 R CA 0.410 56.494 56.100 -0.026 0.000 1.004 11 R CB -0.175 30.122 30.300 -0.004 0.000 0.873 11 R HN 0.356 nan 8.270 nan 0.000 0.467 12 G N 2.156 110.971 108.800 0.025 0.000 2.295 12 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 12 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 12 G C 0.236 175.209 174.900 0.121 0.000 1.055 12 G CA 0.566 45.714 45.100 0.080 0.000 0.922 12 G HN 0.454 nan 8.290 nan 0.000 0.503 13 T N -2.773 111.901 114.554 0.199 0.000 2.849 13 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 13 T C 1.595 176.373 174.700 0.129 0.000 1.004 13 T CA 0.636 62.830 62.100 0.157 0.000 1.021 13 T CB 1.734 70.708 68.868 0.177 0.000 1.013 13 T HN 0.680 nan 8.240 nan 0.000 0.527 14 S N 0.920 116.650 115.700 0.050 0.000 2.378 14 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 14 S C 2.125 176.700 174.600 -0.043 0.000 1.052 14 S CA 2.410 60.614 58.200 0.006 0.000 1.084 14 S CB -1.438 61.753 63.200 -0.016 0.000 0.950 14 S HN 0.879 nan 8.310 nan 0.000 0.440 15 T N 0.557 115.029 114.554 -0.137 0.000 2.760 15 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 15 T C 1.118 175.544 174.700 -0.456 0.000 1.047 15 T CA 1.844 63.727 62.100 -0.360 0.000 1.139 15 T CB -0.443 68.058 68.868 -0.612 0.000 0.855 15 T HN 0.559 nan 8.240 nan 0.000 0.471 16 F N -0.043 119.916 119.950 0.015 0.000 2.721 16 F HA 0.336 4.863 4.527 -0.000 0.000 0.301 16 F C 1.394 177.203 175.800 0.016 0.000 1.096 16 F CA -0.531 57.480 58.000 0.018 0.000 1.308 16 F CB 0.180 39.189 39.000 0.016 0.000 1.086 16 F HN -0.218 nan 8.300 nan 0.000 0.587 17 R N 0.948 121.529 120.500 0.136 0.000 2.615 17 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 17 R C 0.062 176.382 176.300 0.033 0.000 1.081 17 R CA -0.317 55.832 56.100 0.081 0.000 1.154 17 R CB 0.702 31.034 30.300 0.053 0.000 1.063 17 R HN 0.086 nan 8.270 nan 0.000 0.519 18 A N 3.061 125.883 122.820 0.004 0.000 2.316 18 A HA 0.301 4.621 4.320 -0.000 0.000 0.284 18 A C -1.911 175.532 177.584 -0.235 0.000 1.115 18 A CA -1.476 50.519 52.037 -0.070 0.000 0.812 18 A CB 0.281 19.280 19.000 -0.002 0.000 1.064 18 A HN 0.562 nan 8.150 nan 0.000 0.489 19 P HA 0.039 nan 4.420 nan 0.000 0.246 19 P C 0.585 177.352 177.300 -0.887 0.000 1.675 19 P CA 0.199 63.013 63.100 -0.475 0.000 0.908 19 P CB -0.189 31.286 31.700 -0.375 0.000 1.890 20 S N 1.186 116.480 115.700 -0.675 0.000 2.392 20 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 20 S C 1.786 176.200 174.600 -0.309 0.000 1.041 20 S CA 1.615 59.486 58.200 -0.548 0.000 1.026 20 S CB -1.091 62.009 63.200 -0.168 0.000 0.845 20 S HN 0.639 nan 8.310 nan 0.000 0.465 21 H N 0.517 119.487 119.070 -0.167 0.000 2.543 21 H HA 0.130 4.686 4.556 -0.000 0.000 0.286 21 H C 1.649 176.949 175.328 -0.045 0.000 1.037 21 H CA 0.869 56.873 56.048 -0.074 0.000 1.250 21 H CB -0.264 29.463 29.762 -0.057 0.000 1.373 21 H HN 0.352 nan 8.280 nan 0.000 0.580 22 R N -0.336 119.820 120.500 -0.575 0.000 2.308 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 22 R C -0.013 176.299 176.300 0.020 0.000 0.898 22 R CA -0.255 55.672 56.100 -0.288 0.000 1.046 22 R CB 0.454 30.532 30.300 -0.370 0.000 1.026 22 R HN 0.296 nan 8.270 nan 0.000 0.512 23 Y N 1.115 121.343 120.300 -0.119 0.000 2.397 23 Y HA -0.037 4.513 4.550 -0.000 0.000 0.335 23 Y C 1.537 177.411 175.900 -0.044 0.000 1.213 23 Y CA -0.367 57.690 58.100 -0.071 0.000 1.391 23 Y CB 1.028 39.451 38.460 -0.061 0.000 1.293 23 Y HN -0.111 nan 8.280 nan 0.000 0.557 24 K N 2.156 122.615 120.400 0.099 0.000 1.991 24 K HA 0.198 4.518 4.320 -0.000 0.000 0.208 24 K C -0.033 176.586 176.600 0.032 0.000 1.038 24 K CA 1.003 57.315 56.287 0.042 0.000 0.943 24 K CB 0.078 32.579 32.500 0.001 0.000 0.736 24 K HN 0.677 nan 8.250 nan 0.000 0.440 25 A N 1.548 124.369 122.820 0.001 0.000 2.586 25 A HA 0.188 4.508 4.320 -0.000 0.000 0.291 25 A C -2.059 175.507 177.584 -0.030 0.000 1.062 25 A CA -0.906 51.131 52.037 -0.000 0.000 0.666 25 A CB 1.004 20.006 19.000 0.003 0.000 1.281 25 A HN 0.340 nan 8.150 nan 0.000 0.421 26 D N 1.575 121.960 120.400 -0.024 0.000 2.347 26 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 26 D C -0.189 176.077 176.300 -0.056 0.000 1.149 26 D CA -0.286 53.686 54.000 -0.047 0.000 0.850 26 D CB 0.569 41.347 40.800 -0.037 0.000 1.061 26 D HN 0.489 nan 8.370 nan 0.000 0.487 27 L N 1.976 123.155 121.223 -0.074 0.000 2.679 27 L HA 0.088 4.428 4.340 -0.000 0.000 0.241 27 L C 0.731 177.525 176.870 -0.126 0.000 1.441 27 L CA 0.282 55.076 54.840 -0.076 0.000 1.181 27 L CB -1.036 40.975 42.059 -0.079 0.000 1.451 27 L HN 0.241 nan 8.230 nan 0.000 0.446 28 E N 0.144 120.278 120.200 -0.109 0.000 2.266 28 E HA 0.241 4.591 4.350 -0.000 0.000 0.277 28 E C -0.121 176.421 176.600 -0.096 0.000 1.018 28 E CA -0.903 55.403 56.400 -0.157 0.000 0.840 28 E CB 1.078 30.720 29.700 -0.097 0.000 1.082 28 E HN 0.301 nan 8.360 nan 0.000 0.395 29 H N 1.854 120.911 119.070 -0.021 0.000 2.983 29 H HA 0.026 4.582 4.556 -0.000 0.000 0.361 29 H C 0.524 175.821 175.328 -0.051 0.000 1.145 29 H CA 0.616 56.652 56.048 -0.019 0.000 1.404 29 H CB 0.368 30.119 29.762 -0.017 0.000 1.356 29 H HN 0.260 nan 8.280 nan 0.000 0.612 30 R N 1.361 121.894 120.500 0.056 0.000 2.679 30 R HA 0.133 4.473 4.340 -0.000 0.000 0.269 30 R C 0.122 176.382 176.300 -0.066 0.000 1.076 30 R CA -0.260 55.782 56.100 -0.097 0.000 1.160 30 R CB 0.633 30.743 30.300 -0.316 0.000 1.054 30 R HN 0.485 nan 8.270 nan 0.000 0.507 31 K N 1.446 121.793 120.400 -0.089 0.000 2.263 31 K HA 0.306 4.626 4.320 -0.000 0.000 0.272 31 K C -0.931 175.620 176.600 -0.081 0.000 1.033 31 K CA -0.427 55.823 56.287 -0.062 0.000 0.884 31 K CB 1.719 34.190 32.500 -0.047 0.000 1.107 31 K HN 0.176 nan 8.250 nan 0.000 0.460 32 V N 3.102 122.977 119.914 -0.065 0.000 2.628 32 V HA 0.092 4.212 4.120 -0.000 0.000 0.306 32 V C 0.648 176.719 176.094 -0.039 0.000 1.045 32 V CA -0.694 61.570 62.300 -0.061 0.000 0.905 32 V CB 1.751 33.538 31.823 -0.059 0.000 0.997 32 V HN 0.705 nan 8.190 nan 0.000 0.436 33 E N 1.490 121.670 120.200 -0.033 0.000 2.031 33 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 33 E C 0.589 177.179 176.600 -0.018 0.000 0.994 33 E CA 1.487 57.874 56.400 -0.023 0.000 0.800 33 E CB 0.107 29.796 29.700 -0.019 0.000 0.752 33 E HN 0.800 nan 8.360 nan 0.000 0.447 34 D N -5.061 115.329 120.400 -0.017 0.000 2.960 34 D HA 0.148 4.788 4.640 -0.000 0.000 0.317 34 D C 0.432 176.727 176.300 -0.008 0.000 1.298 34 D CA 0.580 54.573 54.000 -0.012 0.000 0.725 34 D CB -0.027 40.768 40.800 -0.009 0.000 1.281 34 D HN 0.258 nan 8.370 nan 0.000 0.446 35 G N 1.107 109.905 108.800 -0.004 0.000 2.347 35 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.247 35 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.247 35 G C 0.610 175.512 174.900 0.003 0.000 1.037 35 G CA 1.423 46.523 45.100 0.000 0.000 0.622 35 G HN 1.460 nan 8.290 nan 0.000 0.521 36 D N -1.936 118.465 120.400 0.001 0.000 3.028 36 D HA -0.225 4.415 4.640 -0.000 0.000 0.207 36 D C 1.453 177.765 176.300 0.020 0.000 1.100 36 D CA 2.362 56.367 54.000 0.008 0.000 0.995 36 D CB -1.691 39.114 40.800 0.009 0.000 1.108 36 D HN 1.810 nan 8.370 nan 0.000 0.421 37 V N -1.374 118.549 119.914 0.016 0.000 3.442 37 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 37 V C 0.778 176.897 176.094 0.042 0.000 1.215 37 V CA 0.099 62.414 62.300 0.025 0.000 1.227 37 V CB -0.788 31.045 31.823 0.017 0.000 0.987 37 V HN 0.301 nan 8.190 nan 0.000 0.468 38 I N 1.959 122.562 120.570 0.056 0.000 2.382 38 I HA 0.835 5.005 4.170 -0.000 0.000 0.286 38 I C 0.212 176.445 176.117 0.193 0.000 1.002 38 I CA -0.432 60.932 61.300 0.108 0.000 1.135 38 I CB 0.974 38.995 38.000 0.036 0.000 1.288 38 I HN 0.413 nan 8.210 nan 0.000 0.448 39 A N 4.506 127.468 122.820 0.237 0.000 2.539 39 A HA 0.973 5.293 4.320 -0.000 0.000 0.296 39 A C -0.371 177.270 177.584 0.095 0.000 1.073 39 A CA -0.439 51.697 52.037 0.165 0.000 0.700 39 A CB 2.101 21.140 19.000 0.065 0.000 1.296 39 A HN 0.777 nan 8.150 nan 0.000 0.405 40 G N -0.596 108.083 108.800 -0.202 0.000 2.725 40 G HA2 0.656 4.616 3.960 -0.000 0.000 0.288 40 G HA3 0.656 4.616 3.960 -0.000 0.000 0.288 40 G C -1.130 173.570 174.900 -0.332 0.000 1.399 40 G CA -0.436 44.371 45.100 -0.487 0.000 0.859 40 G HN 0.804 nan 8.290 nan 0.000 0.479 41 T N 0.435 114.819 114.554 -0.283 0.000 2.824 41 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 41 T C 0.022 174.621 174.700 -0.169 0.000 0.993 41 T CA -0.339 61.656 62.100 -0.174 0.000 0.967 41 T CB 1.763 70.568 68.868 -0.105 0.000 0.960 41 T HN 0.423 nan 8.240 nan 0.000 0.441 42 V N 4.373 124.210 119.914 -0.129 0.000 2.434 42 V HA 0.008 4.128 4.120 -0.000 0.000 0.281 42 V C 1.273 177.326 176.094 -0.069 0.000 1.005 42 V CA 0.311 62.553 62.300 -0.097 0.000 1.089 42 V CB 0.321 32.103 31.823 -0.067 0.000 0.978 42 V HN 0.855 nan 8.190 nan 0.000 0.474 43 V N 3.417 123.294 119.914 -0.063 0.000 3.354 43 V HA 0.181 4.301 4.120 -0.000 0.000 0.258 43 V C 0.387 176.466 176.094 -0.026 0.000 1.159 43 V CA 1.016 63.291 62.300 -0.041 0.000 1.125 43 V CB -0.074 31.727 31.823 -0.037 0.000 0.774 43 V HN 1.062 nan 8.190 nan 0.000 0.464 44 D N -1.645 118.740 120.400 -0.024 0.000 2.766 44 D HA 0.267 4.907 4.640 -0.000 0.000 0.244 44 D C -1.761 174.532 176.300 -0.010 0.000 1.198 44 D CA -0.478 53.514 54.000 -0.013 0.000 0.739 44 D CB 1.209 42.005 40.800 -0.006 0.000 1.379 44 D HN -0.176 nan 8.370 nan 0.000 0.437 45 I N 2.342 122.910 120.570 -0.004 0.000 2.378 45 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 45 I C 0.267 176.391 176.117 0.012 0.000 0.992 45 I CA -0.388 60.912 61.300 0.001 0.000 1.154 45 I CB 1.126 39.127 38.000 0.001 0.000 1.315 45 I HN 0.413 nan 8.210 nan 0.000 0.448 46 E N 3.236 123.445 120.200 0.016 0.000 2.378 46 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 46 E C -1.215 175.419 176.600 0.056 0.000 0.932 46 E CA -0.932 55.491 56.400 0.037 0.000 0.795 46 E CB 2.334 32.050 29.700 0.026 0.000 1.296 46 E HN 0.495 nan 8.360 nan 0.000 0.438 47 H N 0.649 119.708 119.070 -0.018 0.000 2.527 47 H HA 0.148 4.704 4.556 -0.000 0.000 0.321 47 H C -1.172 174.138 175.328 -0.030 0.000 1.087 47 H CA -0.328 55.706 56.048 -0.023 0.000 1.337 47 H CB 0.906 30.657 29.762 -0.019 0.000 1.440 47 H HN 0.232 nan 8.280 nan 0.000 0.490 48 D N 5.839 125.892 120.400 -0.578 0.000 2.412 48 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 48 D C -1.871 174.059 176.300 -0.617 0.000 1.093 48 D CA -2.609 51.127 54.000 -0.439 0.000 0.850 48 D CB 1.630 42.250 40.800 -0.300 0.000 1.046 48 D HN 0.405 nan 8.370 nan 0.000 0.507 49 P HA -0.122 nan 4.420 nan 0.000 0.216 49 P C 0.893 178.069 177.300 -0.207 0.000 1.150 49 P CA 1.224 64.249 63.100 -0.125 0.000 0.843 49 P CB 0.271 32.031 31.700 0.098 0.000 0.787 50 A N -0.789 121.719 122.820 -0.519 0.000 2.119 50 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 50 A C 1.921 179.292 177.584 -0.355 0.000 1.153 50 A CA 1.046 52.643 52.037 -0.733 0.000 0.692 50 A CB -0.542 17.621 19.000 -1.395 0.000 0.799 50 A HN 0.135 nan 8.150 nan 0.000 0.458 51 R N -1.623 118.704 120.500 -0.288 0.000 2.531 51 R HA 0.225 4.565 4.340 -0.000 0.000 0.316 51 R C 0.086 176.303 176.300 -0.138 0.000 0.955 51 R CA 0.500 56.490 56.100 -0.183 0.000 1.120 51 R CB 0.411 30.608 30.300 -0.173 0.000 1.361 51 R HN 0.256 nan 8.270 nan 0.000 0.534 52 S N 0.504 116.103 115.700 -0.168 0.000 3.614 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.360 52 S C -0.238 174.325 174.600 -0.062 0.000 1.023 52 S CA 0.814 58.979 58.200 -0.059 0.000 1.114 52 S CB -1.028 62.188 63.200 0.026 0.000 0.907 52 S HN 0.634 nan 8.310 nan 0.000 0.470 53 A N 0.588 123.315 122.820 -0.156 0.000 2.594 53 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 53 A C -2.964 174.553 177.584 -0.111 0.000 1.105 53 A CA -1.626 50.359 52.037 -0.086 0.000 0.694 53 A CB 1.494 20.449 19.000 -0.075 0.000 1.291 53 A HN 0.142 nan 8.150 nan 0.000 0.410 54 P HA 0.555 nan 4.420 nan 0.000 0.281 54 P C -0.883 176.390 177.300 -0.046 0.000 1.249 54 P CA -0.232 62.850 63.100 -0.030 0.000 0.810 54 P CB 1.615 33.318 31.700 0.005 0.000 1.008 55 V N 0.926 120.816 119.914 -0.039 0.000 2.962 55 V HA 0.657 4.777 4.120 -0.000 0.000 0.313 55 V C -0.313 175.771 176.094 -0.016 0.000 1.099 55 V CA -0.904 61.375 62.300 -0.034 0.000 0.971 55 V CB 2.157 33.949 31.823 -0.052 0.000 1.028 55 V HN 0.778 nan 8.190 nan 0.000 0.430 56 A N 2.701 125.515 122.820 -0.010 0.000 2.318 56 A HA 0.890 5.210 4.320 -0.000 0.000 0.324 56 A C -0.022 177.557 177.584 -0.007 0.000 1.170 56 A CA -0.221 51.810 52.037 -0.010 0.000 0.810 56 A CB 1.207 20.198 19.000 -0.015 0.000 1.198 56 A HN 1.382 nan 8.150 nan 0.000 0.484 57 A N 2.375 125.188 122.820 -0.011 0.000 2.309 57 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 57 A C -0.261 177.300 177.584 -0.039 0.000 1.206 57 A CA -0.216 51.817 52.037 -0.007 0.000 0.850 57 A CB 0.090 19.088 19.000 -0.003 0.000 1.118 57 A HN 1.011 nan 8.150 nan 0.000 0.523 58 V N 2.994 122.879 119.914 -0.048 0.000 2.628 58 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 58 V C -0.026 175.964 176.094 -0.173 0.000 1.045 58 V CA -0.619 61.572 62.300 -0.181 0.000 0.905 58 V CB 1.854 33.465 31.823 -0.353 0.000 0.997 58 V HN 0.949 nan 8.190 nan 0.000 0.436 59 E N 3.295 123.359 120.200 -0.225 0.000 2.092 59 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 59 E C -1.319 175.164 176.600 -0.195 0.000 0.919 59 E CA -0.295 56.039 56.400 -0.110 0.000 0.760 59 E CB 1.353 31.019 29.700 -0.056 0.000 1.106 59 E HN 0.486 nan 8.360 nan 0.000 0.408 60 F N 1.262 121.216 119.950 0.005 0.000 2.370 60 F HA 0.108 4.635 4.527 -0.000 0.000 0.324 60 F C 1.901 177.704 175.800 0.004 0.000 1.116 60 F CA -0.192 57.811 58.000 0.005 0.000 1.123 60 F CB 0.734 39.738 39.000 0.006 0.000 1.238 60 F HN 0.508 nan 8.300 nan 0.000 0.536 61 E N 0.608 120.930 120.200 0.202 0.000 2.086 61 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 61 E C 1.251 177.908 176.600 0.096 0.000 1.012 61 E CA 1.780 58.247 56.400 0.111 0.000 0.812 61 E CB -0.256 29.502 29.700 0.097 0.000 0.743 61 E HN 0.633 nan 8.360 nan 0.000 0.453 62 D N -0.705 119.761 120.400 0.109 0.000 2.358 62 D HA -0.020 4.620 4.640 -0.000 0.000 0.241 62 D C 1.068 177.408 176.300 0.066 0.000 1.094 62 D CA 0.831 54.871 54.000 0.067 0.000 0.907 62 D CB 0.173 40.997 40.800 0.039 0.000 0.893 62 D HN 0.334 nan 8.370 nan 0.000 0.528 63 G N 0.678 109.531 108.800 0.089 0.000 2.141 63 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 63 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 63 G C -0.518 174.435 174.900 0.089 0.000 0.982 63 G CA -0.135 45.010 45.100 0.074 0.000 0.662 63 G HN 0.392 nan 8.290 nan 0.000 0.527 64 D N 0.154 120.637 120.400 0.137 0.000 2.313 64 D HA 0.450 5.090 4.640 -0.000 0.000 0.239 64 D C 0.512 176.946 176.300 0.224 0.000 1.142 64 D CA -0.270 53.814 54.000 0.140 0.000 0.847 64 D CB 1.385 42.231 40.800 0.077 0.000 1.082 64 D HN 0.247 nan 8.370 nan 0.000 0.480 65 R N 2.863 123.446 120.500 0.139 0.000 2.198 65 R HA 0.377 4.717 4.340 -0.000 0.000 0.339 65 R C -0.781 175.592 176.300 0.122 0.000 1.020 65 R CA -0.288 55.884 56.100 0.120 0.000 0.864 65 R CB 0.328 30.667 30.300 0.065 0.000 1.105 65 R HN 0.346 nan 8.270 nan 0.000 0.463 66 R N 3.652 124.250 120.500 0.162 0.000 2.668 66 R HA 0.424 4.764 4.340 -0.000 0.000 0.272 66 R C -0.795 175.573 176.300 0.113 0.000 1.019 66 R CA -0.935 55.247 56.100 0.136 0.000 0.894 66 R CB 1.772 32.171 30.300 0.164 0.000 1.228 66 R HN 0.369 nan 8.270 nan 0.000 0.460 67 L N 2.661 123.925 121.223 0.068 0.000 2.417 67 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 67 L C -0.026 176.876 176.870 0.053 0.000 1.158 67 L CA -0.238 54.627 54.840 0.042 0.000 0.819 67 L CB 0.777 42.844 42.059 0.013 0.000 1.112 67 L HN 0.510 nan 8.230 nan 0.000 0.458 68 I N 2.245 122.840 120.570 0.042 0.000 2.828 68 I HA 0.240 4.410 4.170 -0.000 0.000 0.302 68 I C -0.825 175.303 176.117 0.018 0.000 1.101 68 I CA -1.029 60.303 61.300 0.053 0.000 1.031 68 I CB 2.401 40.461 38.000 0.100 0.000 1.231 68 I HN 0.343 nan 8.210 nan 0.000 0.427 69 L N 6.821 128.049 121.223 0.009 0.000 2.485 69 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 69 L C 0.013 176.891 176.870 0.013 0.000 1.124 69 L CA 0.263 55.097 54.840 -0.010 0.000 0.888 69 L CB 0.104 42.146 42.059 -0.029 0.000 1.217 69 L HN 0.569 nan 8.230 nan 0.000 0.464 70 A N 7.581 130.401 122.820 0.000 0.000 2.362 70 A HA 0.677 4.997 4.320 -0.000 0.000 0.276 70 A C -2.353 175.234 177.584 0.006 0.000 1.153 70 A CA -1.150 50.890 52.037 0.006 0.000 0.813 70 A CB -0.242 18.756 19.000 -0.004 0.000 1.081 70 A HN 0.674 nan 8.150 nan 0.000 0.507 71 P HA 0.240 nan 4.420 nan 0.000 0.282 71 P C -0.205 177.099 177.300 0.006 0.000 1.287 71 P CA -0.628 62.480 63.100 0.014 0.000 0.792 71 P CB 0.539 32.252 31.700 0.021 0.000 1.163 72 E N -0.020 120.183 120.200 0.005 0.000 2.366 72 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 72 E C 0.400 177.001 176.600 0.001 0.000 1.051 72 E CA 0.035 56.435 56.400 0.001 0.000 0.884 72 E CB -0.340 29.360 29.700 0.001 0.000 1.006 72 E HN 0.693 nan 8.360 nan 0.000 0.417 73 G N 2.181 110.981 108.800 -0.001 0.000 2.149 73 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 73 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 73 G C -0.359 174.539 174.900 -0.004 0.000 1.018 73 G CA 0.121 45.219 45.100 -0.003 0.000 0.728 73 G HN 0.420 nan 8.290 nan 0.000 0.508 74 V N 0.086 119.997 119.914 -0.005 0.000 2.417 74 V HA 0.875 4.995 4.120 -0.000 0.000 0.291 74 V C 0.822 176.909 176.094 -0.012 0.000 1.024 74 V CA 0.166 62.461 62.300 -0.009 0.000 0.861 74 V CB 1.627 33.445 31.823 -0.008 0.000 0.985 74 V HN 0.884 nan 8.190 nan 0.000 0.436 75 G N 2.636 111.427 108.800 -0.015 0.000 2.658 75 G HA2 0.618 4.577 3.960 -0.000 0.000 0.292 75 G HA3 0.618 4.577 3.960 -0.000 0.000 0.292 75 G C -0.850 174.036 174.900 -0.022 0.000 1.320 75 G CA -0.779 44.311 45.100 -0.016 0.000 0.933 75 G HN 0.513 nan 8.290 nan 0.000 0.476 76 V N 0.712 120.614 119.914 -0.021 0.000 2.788 76 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 76 V C 1.734 177.812 176.094 -0.027 0.000 1.069 76 V CA 1.991 64.275 62.300 -0.025 0.000 1.173 76 V CB 0.519 32.330 31.823 -0.020 0.000 0.925 76 V HN 2.037 nan 8.190 nan 0.000 0.492 77 G N 3.698 112.478 108.800 -0.035 0.000 2.317 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 77 G C -0.061 174.816 174.900 -0.038 0.000 1.042 77 G CA 0.084 45.164 45.100 -0.033 0.000 0.623 77 G HN 0.737 nan 8.290 nan 0.000 0.509 78 D N 1.424 121.802 120.400 -0.037 0.000 2.449 78 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 78 D C 0.475 176.743 176.300 -0.053 0.000 1.149 78 D CA 0.546 54.524 54.000 -0.037 0.000 0.878 78 D CB 0.705 41.486 40.800 -0.032 0.000 1.198 78 D HN 0.515 nan 8.370 nan 0.000 0.446 79 E N 1.317 121.490 120.200 -0.046 0.000 2.166 79 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 79 E C -1.017 175.553 176.600 -0.049 0.000 0.941 79 E CA -0.632 55.734 56.400 -0.057 0.000 0.784 79 E CB 0.708 30.384 29.700 -0.039 0.000 1.115 79 E HN 0.330 nan 8.360 nan 0.000 0.399 80 L N 3.112 124.291 121.223 -0.072 0.000 2.330 80 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 80 L C -0.137 176.738 176.870 0.009 0.000 1.013 80 L CA -0.829 53.989 54.840 -0.035 0.000 0.816 80 L CB 1.903 43.932 42.059 -0.051 0.000 1.287 80 L HN 0.494 nan 8.230 nan 0.000 0.435 81 Q N 1.401 121.229 119.800 0.046 0.000 2.375 81 Q HA 0.672 5.012 4.340 -0.000 0.000 0.271 81 Q C -1.540 174.514 176.000 0.090 0.000 1.074 81 Q CA -0.783 55.066 55.803 0.077 0.000 0.808 81 Q CB 3.471 32.235 28.738 0.043 0.000 1.327 81 Q HN 0.348 nan 8.270 nan 0.000 0.441 82 V N 1.091 121.069 119.914 0.107 0.000 2.462 82 V HA 0.870 4.990 4.120 -0.000 0.000 0.288 82 V C -0.047 176.055 176.094 0.013 0.000 1.020 82 V CA -0.458 61.874 62.300 0.054 0.000 0.857 82 V CB 1.284 33.154 31.823 0.077 0.000 1.013 82 V HN 0.954 nan 8.190 nan 0.000 0.431 83 G N 2.395 111.189 108.800 -0.010 0.000 2.315 83 G HA2 0.362 4.322 3.960 -0.000 0.000 0.294 83 G HA3 0.362 4.322 3.960 -0.000 0.000 0.294 83 G C -0.022 174.870 174.900 -0.013 0.000 1.300 83 G CA 0.098 45.190 45.100 -0.014 0.000 0.843 83 G HN 0.299 nan 8.290 nan 0.000 0.527 84 V N 0.312 120.220 119.914 -0.009 0.000 2.427 84 V HA -0.046 4.074 4.120 -0.000 0.000 0.248 84 V C 2.592 178.688 176.094 0.003 0.000 1.051 84 V CA 2.575 64.873 62.300 -0.003 0.000 1.048 84 V CB -0.174 31.648 31.823 -0.001 0.000 0.666 84 V HN 0.627 nan 8.190 nan 0.000 0.456 85 S N -0.294 115.408 115.700 0.004 0.000 2.575 85 S HA 0.398 4.868 4.470 -0.000 0.000 0.215 85 S C 1.038 175.643 174.600 0.007 0.000 0.966 85 S CA 0.259 58.463 58.200 0.006 0.000 0.911 85 S CB -0.177 63.026 63.200 0.006 0.000 0.780 85 S HN 0.570 nan 8.310 nan 0.000 0.514 86 A N 2.001 124.825 122.820 0.008 0.000 2.583 86 A HA 0.085 4.405 4.320 -0.000 0.000 0.231 86 A C 0.444 178.033 177.584 0.008 0.000 1.065 86 A CA 0.060 52.104 52.037 0.011 0.000 0.760 86 A CB 0.059 19.066 19.000 0.011 0.000 1.001 86 A HN 0.471 nan 8.150 nan 0.000 0.509 87 E N 0.309 120.514 120.200 0.008 0.000 2.373 87 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 87 E C -0.594 176.009 176.600 0.004 0.000 1.073 87 E CA -0.331 56.072 56.400 0.005 0.000 0.894 87 E CB 0.365 30.068 29.700 0.004 0.000 1.008 87 E HN 0.515 nan 8.360 nan 0.000 0.420 88 I N 3.519 124.090 120.570 0.001 0.000 2.213 88 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 88 I C -0.104 176.014 176.117 0.001 0.000 1.172 88 I CA -0.014 61.287 61.300 0.001 0.000 1.443 88 I CB -0.244 37.754 38.000 -0.004 0.000 1.491 88 I HN 0.341 nan 8.210 nan 0.000 0.652 89 A N 6.209 129.031 122.820 0.004 0.000 2.587 89 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 89 A C -2.806 174.782 177.584 0.007 0.000 1.087 89 A CA -1.660 50.379 52.037 0.004 0.000 0.692 89 A CB 1.228 20.229 19.000 0.001 0.000 1.291 89 A HN 0.174 nan 8.150 nan 0.000 0.407 90 P HA 0.261 nan 4.420 nan 0.000 0.261 90 P C 1.050 178.357 177.300 0.011 0.000 1.173 90 P CA 2.450 65.556 63.100 0.010 0.000 0.760 90 P CB 0.488 32.191 31.700 0.006 0.000 0.783 91 G N 1.732 110.543 108.800 0.019 0.000 2.217 91 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 91 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 91 G C 0.328 175.247 174.900 0.032 0.000 0.990 91 G CA -0.350 44.763 45.100 0.023 0.000 0.627 91 G HN 0.535 nan 8.290 nan 0.000 0.522 92 N N 0.679 119.395 118.700 0.025 0.000 2.508 92 N HA 0.665 5.405 4.740 -0.000 0.000 0.285 92 N C -0.266 175.252 175.510 0.013 0.000 1.144 92 N CA 0.279 53.344 53.050 0.025 0.000 0.978 92 N CB 1.325 39.822 38.487 0.016 0.000 1.180 92 N HN 0.136 nan 8.380 nan 0.000 0.484 93 T N 1.873 116.423 114.554 -0.006 0.000 2.829 93 T HA 0.782 5.132 4.350 -0.000 0.000 0.280 93 T C -0.598 174.049 174.700 -0.089 0.000 0.999 93 T CA -0.624 61.423 62.100 -0.088 0.000 0.983 93 T CB 0.388 69.142 68.868 -0.191 0.000 0.968 93 T HN 0.436 nan 8.240 nan 0.000 0.446 94 L N 0.590 121.753 121.223 -0.101 0.000 2.794 94 L HA 0.699 5.039 4.340 -0.000 0.000 0.261 94 L C -3.080 173.758 176.870 -0.053 0.000 0.989 94 L CA -2.572 52.229 54.840 -0.064 0.000 0.900 94 L CB 1.578 43.624 42.059 -0.022 0.000 1.473 94 L HN 0.279 nan 8.230 nan 0.000 0.414 95 P HA 0.090 nan 4.420 nan 0.000 0.266 95 P C 0.898 178.208 177.300 0.017 0.000 1.195 95 P CA -0.130 62.962 63.100 -0.014 0.000 0.768 95 P CB 1.155 32.850 31.700 -0.009 0.000 0.838 96 L N 2.518 123.751 121.223 0.017 0.000 2.051 96 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 96 L C 2.698 179.629 176.870 0.100 0.000 1.076 96 L CA 2.245 57.112 54.840 0.046 0.000 0.758 96 L CB -1.202 40.854 42.059 -0.005 0.000 0.890 96 L HN 0.425 nan 8.230 nan 0.000 0.433 97 A N -0.134 122.690 122.820 0.007 0.000 1.927 97 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 97 A C 2.097 179.892 177.584 0.351 0.000 1.185 97 A CA 1.972 54.069 52.037 0.100 0.000 0.639 97 A CB -0.405 18.607 19.000 0.020 0.000 0.820 97 A HN 0.450 nan 8.150 nan 0.000 0.451 98 E N -0.343 119.951 120.200 0.157 0.000 2.427 98 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 98 E C 0.270 176.913 176.600 0.071 0.000 1.028 98 E CA 0.074 56.531 56.400 0.095 0.000 0.864 98 E CB -0.175 29.552 29.700 0.045 0.000 0.813 98 E HN 0.500 nan 8.360 nan 0.000 0.514 99 I N 4.149 124.791 120.570 0.119 0.000 2.441 99 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 99 I C -2.070 174.033 176.117 -0.024 0.000 1.049 99 I CA -2.575 58.766 61.300 0.068 0.000 1.381 99 I CB 0.441 38.500 38.000 0.099 0.000 1.409 99 I HN -0.228 nan 8.210 nan 0.000 0.523 100 P HA 0.158 nan 4.420 nan 0.000 0.280 100 P C -0.455 176.786 177.300 -0.097 0.000 1.244 100 P CA -0.447 62.569 63.100 -0.140 0.000 0.784 100 P CB 0.694 32.345 31.700 -0.082 0.000 0.913 101 E N 1.159 121.277 120.200 -0.136 0.000 2.459 101 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 101 E C 1.127 177.715 176.600 -0.019 0.000 1.055 101 E CA 0.498 56.875 56.400 -0.039 0.000 0.957 101 E CB -0.288 29.391 29.700 -0.035 0.000 0.952 101 E HN 0.802 nan 8.360 nan 0.000 0.448 102 G N 0.894 109.697 108.800 0.004 0.000 2.143 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 102 G C -0.026 174.877 174.900 0.004 0.000 0.991 102 G CA 0.092 45.193 45.100 0.002 0.000 0.689 102 G HN 0.350 nan 8.290 nan 0.000 0.522 103 V N 1.411 121.331 119.914 0.010 0.000 2.370 103 V HA 0.447 4.567 4.120 -0.000 0.000 0.283 103 V C -1.844 174.263 176.094 0.021 0.000 1.023 103 V CA -1.794 60.513 62.300 0.012 0.000 0.857 103 V CB 1.927 33.756 31.823 0.011 0.000 0.985 103 V HN 0.065 nan 8.190 nan 0.000 0.443 104 P HA 0.212 nan 4.420 nan 0.000 0.267 104 P C -0.701 176.617 177.300 0.030 0.000 1.209 104 P CA 0.367 63.480 63.100 0.022 0.000 0.763 104 P CB 0.728 32.438 31.700 0.016 0.000 0.816 105 V N 3.348 123.285 119.914 0.039 0.000 3.126 105 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 105 V C 0.146 176.277 176.094 0.063 0.000 1.138 105 V CA -0.530 61.801 62.300 0.052 0.000 1.034 105 V CB 2.170 34.029 31.823 0.061 0.000 1.075 105 V HN 0.815 nan 8.190 nan 0.000 0.442 106 C N 0.162 119.509 119.300 0.079 0.000 3.241 106 C HA 0.812 5.272 4.460 -0.000 0.000 0.312 106 C C 0.000 175.059 174.990 0.115 0.000 1.350 106 C CA -0.840 58.229 59.018 0.085 0.000 1.415 106 C CB 0.951 28.727 27.740 0.060 0.000 1.770 106 C HN 1.151 nan 8.230 nan 0.000 0.466 107 N N 0.047 118.804 118.700 0.095 0.000 2.727 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 107 N C -0.561 175.037 175.510 0.147 0.000 1.040 107 N CA 0.829 53.916 53.050 0.061 0.000 0.712 107 N CB -1.024 37.476 38.487 0.022 0.000 0.912 107 N HN 0.899 nan 8.380 nan 0.000 0.545 108 V N 0.959 120.974 119.914 0.169 0.000 2.530 108 V HA 0.168 4.288 4.120 -0.000 0.000 0.282 108 V C 1.108 177.285 176.094 0.139 0.000 1.048 108 V CA -0.411 62.019 62.300 0.216 0.000 0.997 108 V CB 1.252 33.247 31.823 0.285 0.000 0.987 108 V HN 0.256 nan 8.190 nan 0.000 0.477 109 E N 2.211 122.490 120.200 0.131 0.000 2.390 109 E HA 0.131 4.481 4.350 -0.000 0.000 0.261 109 E C 0.824 177.445 176.600 0.035 0.000 1.076 109 E CA 0.011 56.427 56.400 0.026 0.000 0.905 109 E CB 1.042 30.786 29.700 0.073 0.000 0.984 109 E HN 0.679 nan 8.360 nan 0.000 0.427 110 S N 1.330 116.968 115.700 -0.103 0.000 2.404 110 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 110 S C 0.723 175.361 174.600 0.064 0.000 1.040 110 S CA 0.316 58.524 58.200 0.013 0.000 0.957 110 S CB 0.350 63.445 63.200 -0.176 0.000 0.826 110 S HN 0.357 nan 8.310 nan 0.000 0.491 111 S N 2.241 117.946 115.700 0.009 0.000 2.605 111 S HA 0.526 4.996 4.470 -0.000 0.000 0.308 111 S C -2.991 171.617 174.600 0.013 0.000 1.113 111 S CA -1.874 56.336 58.200 0.017 0.000 1.049 111 S CB 1.535 64.737 63.200 0.004 0.000 1.001 111 S HN 0.203 nan 8.310 nan 0.000 0.480 112 P HA 0.035 nan 4.420 nan 0.000 0.252 112 P C 0.826 178.134 177.300 0.012 0.000 1.136 112 P CA 1.611 64.721 63.100 0.017 0.000 0.778 112 P CB -0.362 31.344 31.700 0.009 0.000 0.722 113 G N 3.863 112.677 108.800 0.023 0.000 2.176 113 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 113 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 113 G C 0.594 175.500 174.900 0.011 0.000 0.986 113 G CA 0.364 45.476 45.100 0.019 0.000 0.643 113 G HN 0.558 nan 8.290 nan 0.000 0.522 114 D N -0.251 120.148 120.400 -0.001 0.000 2.312 114 D HA 0.355 4.995 4.640 -0.000 0.000 0.211 114 D C 1.982 178.254 176.300 -0.047 0.000 0.964 114 D CA 1.600 55.581 54.000 -0.031 0.000 0.877 114 D CB -0.450 40.316 40.800 -0.057 0.000 0.924 114 D HN 1.664 nan 8.370 nan 0.000 0.515 115 G N -1.379 107.408 108.800 -0.022 0.000 2.184 115 G HA2 0.162 4.122 3.960 -0.000 0.000 0.206 115 G HA3 0.162 4.122 3.960 -0.000 0.000 0.206 115 G C 0.684 175.416 174.900 -0.279 0.000 0.995 115 G CA 0.018 45.061 45.100 -0.094 0.000 0.651 115 G HN 1.360 nan 8.290 nan 0.000 0.511 116 G N -0.835 107.858 108.800 -0.179 0.000 3.233 116 G HA2 0.395 4.355 3.960 -0.000 0.000 0.686 116 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 116 G C 0.001 174.754 174.900 -0.245 0.000 1.153 116 G CA 0.506 45.474 45.100 -0.219 0.000 0.853 116 G HN 0.731 nan 8.290 nan 0.000 0.582 117 K N 0.784 120.984 120.400 -0.334 0.000 2.567 117 K HA 0.237 4.557 4.320 -0.000 0.000 0.199 117 K C 0.784 177.139 176.600 -0.409 0.000 1.412 117 K CA 0.493 56.494 56.287 -0.476 0.000 1.020 117 K CB 0.425 32.432 32.500 -0.820 0.000 1.487 117 K HN 0.458 nan 8.250 nan 0.000 0.531 118 F N 1.760 121.706 119.950 -0.006 0.000 2.377 118 F HA 0.464 4.991 4.527 -0.000 0.000 0.328 118 F C 0.785 176.585 175.800 0.000 0.000 1.094 118 F CA -0.798 57.202 58.000 -0.000 0.000 1.093 118 F CB 0.856 39.861 39.000 0.008 0.000 1.214 118 F HN 0.090 nan 8.300 nan 0.000 0.518 119 A N 2.344 125.291 122.820 0.212 0.000 2.136 119 A HA -0.221 4.099 4.320 -0.000 0.000 0.274 119 A C 0.799 178.420 177.584 0.063 0.000 1.388 119 A CA 0.580 52.683 52.037 0.110 0.000 0.741 119 A CB -1.125 17.937 19.000 0.103 0.000 1.173 119 A HN 0.871 nan 8.150 nan 0.000 0.329 120 R N -0.322 120.197 120.500 0.033 0.000 2.509 120 R HA 0.410 4.750 4.340 -0.000 0.000 0.297 120 R C 0.786 177.077 176.300 -0.015 0.000 0.951 120 R CA 0.551 56.648 56.100 -0.005 0.000 1.103 120 R CB 0.576 30.854 30.300 -0.037 0.000 1.283 120 R HN 1.084 nan 8.270 nan 0.000 0.534 121 A N 1.460 124.279 122.820 -0.002 0.000 2.286 121 A HA 0.424 4.744 4.320 -0.000 0.000 0.286 121 A C 0.247 177.825 177.584 -0.009 0.000 1.097 121 A CA -0.274 51.757 52.037 -0.010 0.000 0.821 121 A CB 0.626 19.626 19.000 0.001 0.000 1.076 121 A HN 0.143 nan 8.150 nan 0.000 0.490 122 S N 0.147 115.836 115.700 -0.017 0.000 2.715 122 S HA 0.257 4.727 4.470 -0.000 0.000 0.318 122 S C 1.500 176.096 174.600 -0.007 0.000 1.242 122 S CA 1.264 59.455 58.200 -0.015 0.000 1.044 122 S CB -0.217 62.972 63.200 -0.018 0.000 0.760 122 S HN 2.238 nan 8.310 nan 0.000 0.501 123 G N 1.502 110.299 108.800 -0.006 0.000 2.309 123 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.286 123 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.286 123 G C 0.313 175.215 174.900 0.004 0.000 1.002 123 G CA 0.669 45.768 45.100 -0.002 0.000 0.786 123 G HN 1.373 nan 8.290 nan 0.000 0.511 124 V N -2.534 117.385 119.914 0.008 0.000 3.211 124 V HA 0.978 5.098 4.120 -0.000 0.000 0.319 124 V C -0.214 175.893 176.094 0.021 0.000 1.096 124 V CA -0.546 61.763 62.300 0.015 0.000 1.029 124 V CB 2.020 33.855 31.823 0.020 0.000 1.137 124 V HN 1.421 nan 8.190 nan 0.000 0.453 125 N N -0.251 118.464 118.700 0.024 0.000 3.049 125 N HA 0.654 5.394 4.740 -0.000 0.000 0.244 125 N C -1.048 174.478 175.510 0.027 0.000 1.203 125 N CA -0.045 53.023 53.050 0.030 0.000 0.945 125 N CB 1.286 39.787 38.487 0.023 0.000 1.616 125 N HN 1.256 nan 8.380 nan 0.000 0.505 126 A N 0.525 123.367 122.820 0.036 0.000 2.282 126 A HA 0.704 5.024 4.320 -0.000 0.000 0.319 126 A C -0.613 176.984 177.584 0.021 0.000 1.121 126 A CA -0.384 51.667 52.037 0.024 0.000 0.836 126 A CB 1.211 20.234 19.000 0.038 0.000 1.146 126 A HN 0.704 nan 8.150 nan 0.000 0.494 127 Q N 0.883 120.689 119.800 0.010 0.000 2.381 127 Q HA 0.475 4.814 4.340 -0.000 0.000 0.263 127 Q C -1.281 174.730 176.000 0.018 0.000 1.030 127 Q CA -0.464 55.347 55.803 0.014 0.000 0.772 127 Q CB 1.130 29.872 28.738 0.007 0.000 1.232 127 Q HN 0.685 nan 8.270 nan 0.000 0.476 128 L N 5.457 126.700 121.223 0.033 0.000 2.530 128 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 128 L C -0.620 176.279 176.870 0.048 0.000 1.141 128 L CA 0.883 55.752 54.840 0.050 0.000 0.905 128 L CB -0.063 42.043 42.059 0.077 0.000 1.202 128 L HN 0.970 nan 8.230 nan 0.000 0.473 129 L N 2.813 124.062 121.223 0.042 0.000 2.296 129 L HA 0.215 4.555 4.340 -0.000 0.000 0.193 129 L C 0.748 177.651 176.870 0.056 0.000 1.123 129 L CA 0.352 55.213 54.840 0.035 0.000 0.805 129 L CB -0.240 41.829 42.059 0.017 0.000 1.004 129 L HN 0.547 nan 8.230 nan 0.000 0.478 130 T N -1.522 113.069 114.554 0.062 0.000 2.925 130 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 130 T C -0.994 173.788 174.700 0.136 0.000 1.021 130 T CA -0.369 61.779 62.100 0.081 0.000 1.042 130 T CB 2.051 70.944 68.868 0.042 0.000 1.037 130 T HN 0.044 nan 8.240 nan 0.000 0.481 131 H N 0.300 119.370 119.070 -0.000 0.000 2.810 131 H HA 0.773 5.329 4.556 -0.000 0.000 0.316 131 H C -0.268 175.061 175.328 0.001 0.000 1.426 131 H CA -0.251 55.797 56.048 0.001 0.000 1.413 131 H CB 1.497 31.260 29.762 0.001 0.000 1.874 131 H HN 0.667 nan 8.280 nan 0.000 0.737 132 D N -1.525 118.884 120.400 0.015 0.000 2.943 132 D HA 0.030 4.670 4.640 -0.000 0.000 0.331 132 D C -0.126 176.160 176.300 -0.023 0.000 1.375 132 D CA -0.420 53.584 54.000 0.007 0.000 0.746 132 D CB 0.533 41.323 40.800 -0.016 0.000 1.322 132 D HN 0.575 nan 8.370 nan 0.000 0.454 133 R N -0.202 120.291 120.500 -0.011 0.000 2.308 133 R HA 0.290 4.630 4.340 -0.000 0.000 0.202 133 R C 1.039 177.324 176.300 -0.024 0.000 0.898 133 R CA 0.267 56.360 56.100 -0.012 0.000 1.046 133 R CB 0.461 30.763 30.300 0.003 0.000 1.026 133 R HN 0.235 nan 8.270 nan 0.000 0.512 134 N N -0.524 118.160 118.700 -0.028 0.000 2.239 134 N HA 0.060 4.800 4.740 -0.000 0.000 0.208 134 N C -0.605 174.885 175.510 -0.034 0.000 1.200 134 N CA 0.283 53.318 53.050 -0.025 0.000 0.895 134 N CB 2.054 40.532 38.487 -0.014 0.000 1.085 134 N HN -0.097 nan 8.380 nan 0.000 0.500 135 V N 0.717 120.603 119.914 -0.047 0.000 2.817 135 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 135 V C -1.644 174.402 176.094 -0.079 0.000 1.151 135 V CA -0.787 61.483 62.300 -0.050 0.000 0.929 135 V CB 1.652 33.458 31.823 -0.029 0.000 1.030 135 V HN 0.145 nan 8.190 nan 0.000 0.427 136 A N 6.137 128.904 122.820 -0.090 0.000 2.260 136 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 136 A C -0.676 176.880 177.584 -0.047 0.000 1.257 136 A CA -0.464 51.507 52.037 -0.111 0.000 0.871 136 A CB 1.302 20.216 19.000 -0.143 0.000 1.166 136 A HN 1.103 nan 8.150 nan 0.000 0.522 137 V N 4.058 123.958 119.914 -0.023 0.000 2.364 137 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 137 V C -0.042 176.048 176.094 -0.007 0.000 1.036 137 V CA -0.253 62.038 62.300 -0.015 0.000 0.880 137 V CB 0.967 32.786 31.823 -0.006 0.000 0.991 137 V HN 0.621 nan 8.190 nan 0.000 0.460 138 V N 4.853 124.752 119.914 -0.026 0.000 2.628 138 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 138 V C -0.021 176.041 176.094 -0.053 0.000 1.045 138 V CA -1.038 61.246 62.300 -0.027 0.000 0.905 138 V CB 2.159 33.967 31.823 -0.026 0.000 0.997 138 V HN 0.824 nan 8.190 nan 0.000 0.436 139 K N 4.483 124.860 120.400 -0.038 0.000 2.292 139 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 139 K C -0.704 175.863 176.600 -0.055 0.000 1.062 139 K CA -0.474 55.785 56.287 -0.047 0.000 0.916 139 K CB 0.594 33.079 32.500 -0.025 0.000 1.166 139 K HN 0.580 nan 8.250 nan 0.000 0.458 140 L N 5.665 126.831 121.223 -0.095 0.000 2.472 140 L HA 0.158 4.498 4.340 -0.000 0.000 0.260 140 L C -1.040 175.802 176.870 -0.047 0.000 1.209 140 L CA -1.678 53.104 54.840 -0.097 0.000 0.817 140 L CB 0.349 42.293 42.059 -0.191 0.000 1.106 140 L HN 0.573 nan 8.230 nan 0.000 0.479 141 P HA -0.190 nan 4.420 nan 0.000 0.218 141 P C 1.279 178.575 177.300 -0.007 0.000 1.146 141 P CA 1.492 64.590 63.100 -0.003 0.000 0.813 141 P CB 0.013 31.722 31.700 0.015 0.000 0.778 142 S N -1.787 113.904 115.700 -0.015 0.000 2.561 142 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 142 S C 1.710 176.299 174.600 -0.017 0.000 0.977 142 S CA 0.801 58.995 58.200 -0.012 0.000 0.926 142 S CB -1.158 62.035 63.200 -0.013 0.000 0.769 142 S HN 0.339 nan 8.310 nan 0.000 0.533 143 G N 0.941 109.726 108.800 -0.025 0.000 2.194 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 143 G C -0.151 174.729 174.900 -0.034 0.000 0.987 143 G CA 0.128 45.214 45.100 -0.024 0.000 0.635 143 G HN 0.831 nan 8.290 nan 0.000 0.520 144 E N 1.232 121.403 120.200 -0.049 0.000 2.338 144 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 144 E C 0.709 177.263 176.600 -0.077 0.000 1.029 144 E CA -0.691 55.672 56.400 -0.061 0.000 0.872 144 E CB 0.219 29.875 29.700 -0.074 0.000 1.015 144 E HN 0.129 nan 8.360 nan 0.000 0.417 145 M N 4.180 123.743 119.600 -0.061 0.000 2.193 145 M HA 0.186 4.666 4.480 -0.000 0.000 0.342 145 M C -0.389 175.864 176.300 -0.078 0.000 1.413 145 M CA -0.186 55.078 55.300 -0.060 0.000 1.191 145 M CB 0.160 32.737 32.600 -0.038 0.000 1.633 145 M HN 0.347 nan 8.290 nan 0.000 0.458 146 K N 3.292 123.627 120.400 -0.107 0.000 2.206 146 K HA 0.416 4.736 4.320 -0.000 0.000 0.264 146 K C -0.690 175.862 176.600 -0.079 0.000 0.967 146 K CA -0.330 55.880 56.287 -0.128 0.000 0.844 146 K CB 1.161 33.508 32.500 -0.255 0.000 1.099 146 K HN 0.469 nan 8.250 nan 0.000 0.441 147 R N 4.328 124.797 120.500 -0.052 0.000 2.202 147 R HA 0.397 4.737 4.340 -0.000 0.000 0.334 147 R C -0.594 175.698 176.300 -0.013 0.000 1.036 147 R CA -0.365 55.718 56.100 -0.029 0.000 0.878 147 R CB 0.456 30.744 30.300 -0.020 0.000 1.067 147 R HN 0.464 nan 8.270 nan 0.000 0.457 148 L N 1.233 122.451 121.223 -0.009 0.000 2.341 148 L HA 0.322 4.662 4.340 -0.000 0.000 0.267 148 L C 0.011 176.879 176.870 -0.002 0.000 1.009 148 L CA -1.092 53.758 54.840 0.017 0.000 0.819 148 L CB 1.896 43.983 42.059 0.046 0.000 1.323 148 L HN 0.511 nan 8.230 nan 0.000 0.425 149 D N 3.676 124.082 120.400 0.010 0.000 2.450 149 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 149 D C -1.580 174.705 176.300 -0.026 0.000 1.162 149 D CA -1.238 52.758 54.000 -0.008 0.000 0.879 149 D CB 1.614 42.417 40.800 0.005 0.000 1.163 149 D HN 0.269 nan 8.370 nan 0.000 0.472 150 P HA -0.184 nan 4.420 nan 0.000 0.222 150 P C 0.915 178.182 177.300 -0.055 0.000 1.142 150 P CA 0.861 63.900 63.100 -0.101 0.000 0.788 150 P CB 0.446 32.059 31.700 -0.145 0.000 0.767 151 Q N -0.972 118.811 119.800 -0.028 0.000 2.444 151 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 151 Q C 0.225 176.224 176.000 -0.002 0.000 0.948 151 Q CA 0.045 55.839 55.803 -0.014 0.000 0.946 151 Q CB -1.070 27.662 28.738 -0.009 0.000 1.027 151 Q HN 0.183 nan 8.270 nan 0.000 0.513 152 C N 1.992 121.297 119.300 0.008 0.000 2.629 152 C HA 0.263 4.723 4.460 -0.000 0.000 0.410 152 C C 0.533 175.539 174.990 0.027 0.000 1.339 152 C CA -0.513 58.525 59.018 0.033 0.000 1.810 152 C CB -0.502 27.275 27.740 0.062 0.000 2.549 152 C HN 0.376 nan 8.230 nan 0.000 0.589 153 R N 2.141 122.654 120.500 0.022 0.000 2.531 153 R HA 0.651 4.991 4.340 -0.000 0.000 0.273 153 R C -0.018 176.278 176.300 -0.007 0.000 1.070 153 R CA -0.063 56.007 56.100 -0.050 0.000 1.112 153 R CB 0.762 30.965 30.300 -0.162 0.000 1.049 153 R HN 0.859 nan 8.270 nan 0.000 0.508 154 A N 0.865 123.639 122.820 -0.076 0.000 2.602 154 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 154 A C -1.111 176.467 177.584 -0.011 0.000 1.114 154 A CA -0.694 51.372 52.037 0.047 0.000 0.683 154 A CB 2.077 21.129 19.000 0.087 0.000 1.281 154 A HN 0.530 nan 8.150 nan 0.000 0.416 155 T N 1.427 116.037 114.554 0.093 0.000 2.779 155 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 155 T C 0.012 174.747 174.700 0.058 0.000 0.987 155 T CA -0.042 62.103 62.100 0.075 0.000 0.966 155 T CB 0.472 69.423 68.868 0.138 0.000 0.933 155 T HN 0.438 nan 8.240 nan 0.000 0.442 156 I N 3.245 123.838 120.570 0.037 0.000 2.648 156 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 156 I C 1.200 177.335 176.117 0.030 0.000 1.153 156 I CA 0.843 62.162 61.300 0.031 0.000 1.426 156 I CB 0.105 38.117 38.000 0.020 0.000 1.381 156 I HN 0.946 nan 8.210 nan 0.000 0.571 157 G N 4.417 113.233 108.800 0.027 0.000 2.498 157 G HA2 0.036 3.996 3.960 -0.000 0.000 0.651 157 G HA3 0.036 3.996 3.960 -0.000 0.000 0.651 157 G C -0.864 174.052 174.900 0.026 0.000 1.284 157 G CA -0.507 44.607 45.100 0.023 0.000 0.950 157 G HN 0.882 nan 8.290 nan 0.000 0.511 158 V N -2.043 117.883 119.914 0.019 0.000 2.850 158 V HA 0.862 4.982 4.120 -0.000 0.000 0.315 158 V C 1.016 177.119 176.094 0.016 0.000 1.064 158 V CA -0.825 61.486 62.300 0.019 0.000 0.979 158 V CB 1.522 33.353 31.823 0.013 0.000 1.039 158 V HN 1.440 nan 8.190 nan 0.000 0.452 159 V N 2.773 122.696 119.914 0.015 0.000 2.740 159 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 159 V C 1.210 177.304 176.094 0.001 0.000 1.054 159 V CA 0.581 62.885 62.300 0.008 0.000 1.106 159 V CB 0.550 32.375 31.823 0.004 0.000 0.957 159 V HN 1.378 nan 8.190 nan 0.000 0.486 160 A N 3.639 126.457 122.820 -0.004 0.000 2.386 160 A HA 0.545 4.865 4.320 -0.000 0.000 0.246 160 A C 1.486 179.064 177.584 -0.010 0.000 1.089 160 A CA 0.405 52.439 52.037 -0.006 0.000 0.790 160 A CB -0.275 18.721 19.000 -0.007 0.000 1.042 160 A HN 2.269 nan 8.150 nan 0.000 0.497 161 G N -0.293 108.502 108.800 -0.008 0.000 2.141 161 G HA2 0.073 4.033 3.960 -0.000 0.000 0.242 161 G HA3 0.073 4.033 3.960 -0.000 0.000 0.242 161 G C 0.917 175.809 174.900 -0.013 0.000 0.982 161 G CA 0.494 45.588 45.100 -0.010 0.000 0.662 161 G HN 2.022 nan 8.290 nan 0.000 0.527 162 G N -1.158 107.635 108.800 -0.011 0.000 2.562 162 G HA2 0.480 4.440 3.960 -0.000 0.000 0.233 162 G HA3 0.480 4.440 3.960 -0.000 0.000 0.233 162 G C 1.573 176.463 174.900 -0.017 0.000 1.266 162 G CA 1.588 46.681 45.100 -0.012 0.000 0.852 162 G HN 1.933 nan 8.290 nan 0.000 0.581 163 G N 0.684 109.472 108.800 -0.020 0.000 2.199 163 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 163 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 163 G C 1.428 176.303 174.900 -0.042 0.000 0.982 163 G CA 1.008 46.092 45.100 -0.027 0.000 0.632 163 G HN 0.910 nan 8.290 nan 0.000 0.529 164 R N 0.053 120.526 120.500 -0.044 0.000 2.154 164 R HA -0.106 4.234 4.340 -0.000 0.000 0.248 164 R C 2.252 178.489 176.300 -0.105 0.000 1.155 164 R CA 2.212 58.272 56.100 -0.068 0.000 0.979 164 R CB -0.457 29.812 30.300 -0.051 0.000 0.869 164 R HN 0.375 nan 8.270 nan 0.000 0.452 165 T N 0.509 115.017 114.554 -0.077 0.000 3.088 165 T HA -0.011 4.339 4.350 -0.000 0.000 0.259 165 T C 0.673 175.326 174.700 -0.078 0.000 1.122 165 T CA 0.608 62.658 62.100 -0.082 0.000 1.095 165 T CB -0.011 68.838 68.868 -0.032 0.000 0.930 165 T HN 0.296 nan 8.240 nan 0.000 0.508 166 D N 1.049 121.410 120.400 -0.066 0.000 2.312 166 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 166 D C 0.944 177.206 176.300 -0.063 0.000 0.964 166 D CA 0.796 54.766 54.000 -0.050 0.000 0.877 166 D CB 0.264 41.042 40.800 -0.036 0.000 0.924 166 D HN 0.364 nan 8.370 nan 0.000 0.515 167 K N 1.830 122.169 120.400 -0.102 0.000 2.185 167 K HA 0.269 4.589 4.320 -0.000 0.000 0.269 167 K C -2.492 174.010 176.600 -0.163 0.000 0.987 167 K CA -1.604 54.617 56.287 -0.109 0.000 0.865 167 K CB 1.946 34.379 32.500 -0.112 0.000 1.090 167 K HN -0.183 nan 8.250 nan 0.000 0.450 168 P HA 0.072 nan 4.420 nan 0.000 0.274 168 P C 0.076 177.341 177.300 -0.058 0.000 1.231 168 P CA -0.228 62.842 63.100 -0.050 0.000 0.790 168 P CB 0.486 32.203 31.700 0.029 0.000 0.951 169 F N 0.736 120.694 119.950 0.014 0.000 2.365 169 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 169 F C 2.180 177.994 175.800 0.023 0.000 1.090 169 F CA 0.984 58.991 58.000 0.011 0.000 1.408 169 F CB -0.401 38.598 39.000 -0.001 0.000 1.060 169 F HN 0.062 nan 8.300 nan 0.000 0.534 170 V N -1.719 118.317 119.914 0.202 0.000 0.489 170 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 170 V C 0.367 176.538 176.094 0.127 0.000 2.367 170 V CA 2.300 64.677 62.300 0.129 0.000 3.630 170 V CB -1.535 30.342 31.823 0.089 0.000 0.914 170 V HN 0.480 nan 8.190 nan 0.000 0.957 171 K N -0.226 120.260 120.400 0.144 0.000 2.443 171 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 171 K C 0.718 177.384 176.600 0.110 0.000 0.972 171 K CA -0.196 56.160 56.287 0.114 0.000 0.833 171 K CB 2.431 34.986 32.500 0.091 0.000 1.317 171 K HN 0.284 nan 8.250 nan 0.000 0.441 172 A N 1.756 124.645 122.820 0.116 0.000 1.917 172 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 172 A C 2.095 179.736 177.584 0.096 0.000 1.182 172 A CA 2.202 54.346 52.037 0.178 0.000 0.633 172 A CB -1.566 17.580 19.000 0.244 0.000 0.819 172 A HN 0.978 nan 8.150 nan 0.000 0.448 173 G N -0.138 108.692 108.800 0.051 0.000 2.475 173 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 173 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 173 G C 1.383 176.258 174.900 -0.043 0.000 1.125 173 G CA 1.292 46.364 45.100 -0.046 0.000 0.755 173 G HN 0.563 nan 8.290 nan 0.000 0.565 174 N N 0.349 119.097 118.700 0.080 0.000 2.171 174 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 174 N C 2.117 177.636 175.510 0.015 0.000 1.021 174 N CA 0.577 53.742 53.050 0.191 0.000 0.854 174 N CB -0.265 38.398 38.487 0.292 0.000 0.994 174 N HN 0.094 nan 8.380 nan 0.000 0.426 175 K N 0.798 121.008 120.400 -0.317 0.000 2.032 175 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 175 K C 1.918 177.982 176.600 -0.895 0.000 1.048 175 K CA 1.147 56.887 56.287 -0.911 0.000 0.927 175 K CB -0.636 31.201 32.500 -1.106 0.000 0.712 175 K HN 0.382 nan 8.250 nan 0.000 0.441 176 H N 0.346 118.870 119.070 -0.910 0.000 2.265 176 H HA -0.184 4.372 4.556 -0.000 0.000 0.293 176 H C 2.070 177.151 175.328 -0.411 0.000 1.089 176 H CA 2.441 58.074 56.048 -0.692 0.000 1.244 176 H CB -0.116 29.424 29.762 -0.371 0.000 1.355 176 H HN 0.323 nan 8.280 nan 0.000 0.485 177 H N 0.218 119.241 119.070 -0.079 0.000 2.352 177 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 177 H C 2.379 177.633 175.328 -0.123 0.000 1.097 177 H CA 1.619 57.631 56.048 -0.061 0.000 1.311 177 H CB -0.305 29.491 29.762 0.057 0.000 1.377 177 H HN 0.457 nan 8.280 nan 0.000 0.504 178 K N 0.180 120.571 120.400 -0.016 0.000 2.057 178 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 178 K C 2.128 178.658 176.600 -0.116 0.000 1.050 178 K CA 1.139 57.417 56.287 -0.016 0.000 0.935 178 K CB 0.020 32.549 32.500 0.048 0.000 0.715 178 K HN -0.008 nan 8.250 nan 0.000 0.439 179 M N 1.451 120.873 119.600 -0.296 0.000 2.213 179 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 179 M C 1.796 178.000 176.300 -0.159 0.000 1.062 179 M CA 1.515 56.657 55.300 -0.264 0.000 1.105 179 M CB -0.094 32.248 32.600 -0.431 0.000 1.385 179 M HN 0.010 nan 8.290 nan 0.000 0.417 180 K N -0.709 119.567 120.400 -0.207 0.000 2.442 180 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 180 K C 0.908 177.486 176.600 -0.036 0.000 1.042 180 K CA 1.030 57.237 56.287 -0.134 0.000 0.958 180 K CB 0.021 32.421 32.500 -0.166 0.000 0.766 180 K HN 0.332 nan 8.250 nan 0.000 0.474 181 A N 0.570 123.391 122.820 0.002 0.000 2.500 181 A HA 0.214 4.534 4.320 -0.000 0.000 0.267 181 A C -0.185 177.487 177.584 0.146 0.000 1.290 181 A CA -0.375 51.714 52.037 0.086 0.000 0.928 181 A CB 0.228 19.298 19.000 0.115 0.000 1.066 181 A HN -0.004 nan 8.150 nan 0.000 0.516 182 R N -1.508 119.040 120.500 0.081 0.000 2.867 182 R HA 0.470 4.810 4.340 -0.000 0.000 0.268 182 R C -0.013 176.334 176.300 0.079 0.000 1.014 182 R CA -0.316 55.851 56.100 0.112 0.000 0.946 182 R CB 1.174 31.513 30.300 0.065 0.000 1.208 182 R HN 0.140 nan 8.270 nan 0.000 0.477 183 G N 0.942 109.803 108.800 0.102 0.000 3.064 183 G HA2 0.328 4.288 3.960 -0.000 0.000 0.286 183 G HA3 0.328 4.288 3.960 -0.000 0.000 0.286 183 G C -0.693 174.278 174.900 0.117 0.000 0.834 183 G CA 0.194 45.350 45.100 0.094 0.000 1.856 183 G HN 0.310 nan 8.290 nan 0.000 0.559 184 T N 0.355 114.972 114.554 0.105 0.000 2.993 184 T HA 0.339 4.689 4.350 -0.000 0.000 0.312 184 T C -0.630 174.148 174.700 0.130 0.000 1.115 184 T CA -0.856 61.328 62.100 0.139 0.000 1.027 184 T CB 2.343 71.280 68.868 0.115 0.000 1.116 184 T HN 0.339 nan 8.240 nan 0.000 0.464 185 K N 1.977 122.482 120.400 0.174 0.000 2.276 185 K HA 0.556 4.876 4.320 -0.000 0.000 0.285 185 K C -1.533 175.177 176.600 0.183 0.000 1.062 185 K CA -0.552 55.787 56.287 0.086 0.000 0.918 185 K CB 0.585 33.120 32.500 0.058 0.000 1.055 185 K HN 0.684 nan 8.250 nan 0.000 0.477 186 W N 6.740 128.014 121.300 -0.044 0.000 3.167 186 W HA 0.476 5.136 4.660 -0.000 0.000 0.324 186 W C -2.313 174.184 176.519 -0.037 0.000 1.230 186 W CA -1.552 55.770 57.345 -0.038 0.000 1.184 186 W CB 1.088 30.512 29.460 -0.060 0.000 1.414 186 W HN 0.612 nan 8.180 nan 0.000 0.551 187 P HA 0.279 nan 4.420 nan 0.000 0.277 187 P C -1.174 175.737 177.300 -0.648 0.000 1.276 187 P CA -0.130 61.988 63.100 -1.636 0.000 0.788 187 P CB 0.776 31.570 31.700 -1.509 0.000 1.114 188 N N -0.392 118.016 118.700 -0.486 0.000 2.446 188 N HA 0.274 5.014 4.740 -0.000 0.000 0.265 188 N C -0.759 174.654 175.510 -0.162 0.000 0.975 188 N CA -0.431 52.496 53.050 -0.205 0.000 0.928 188 N CB 1.669 40.105 38.487 -0.086 0.000 1.160 188 N HN 0.089 nan 8.380 nan 0.000 0.495 189 V N 3.080 122.918 119.914 -0.126 0.000 2.406 189 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 189 V C 0.870 176.905 176.094 -0.098 0.000 1.043 189 V CA -0.684 61.552 62.300 -0.106 0.000 0.915 189 V CB 0.581 32.349 31.823 -0.093 0.000 0.988 189 V HN 0.475 nan 8.190 nan 0.000 0.466 190 R N 3.070 123.519 120.500 -0.085 0.000 2.679 190 R HA 0.188 4.528 4.340 -0.000 0.000 0.268 190 R C 1.623 177.833 176.300 -0.150 0.000 1.044 190 R CA 0.667 56.715 56.100 -0.086 0.000 1.105 190 R CB 0.273 30.549 30.300 -0.040 0.000 0.989 190 R HN 0.910 nan 8.270 nan 0.000 0.447 191 G N 1.159 109.800 108.800 -0.266 0.000 2.440 191 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 191 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 191 G C 1.123 175.945 174.900 -0.131 0.000 1.154 191 G CA 0.570 45.323 45.100 -0.580 0.000 0.767 191 G HN 0.401 nan 8.290 nan 0.000 0.552 192 V N 1.210 121.145 119.914 0.036 0.000 2.867 192 V HA -0.002 4.118 4.120 -0.000 0.000 0.260 192 V C 2.881 178.981 176.094 0.009 0.000 1.099 192 V CA 1.563 63.897 62.300 0.056 0.000 1.122 192 V CB -0.327 31.511 31.823 0.024 0.000 0.708 192 V HN 0.476 nan 8.190 nan 0.000 0.490 193 A N -1.249 121.561 122.820 -0.017 0.000 2.275 193 A HA 0.369 4.689 4.320 -0.000 0.000 0.212 193 A C 1.055 178.629 177.584 -0.016 0.000 1.201 193 A CA 0.143 52.169 52.037 -0.018 0.000 0.843 193 A CB -0.150 18.831 19.000 -0.030 0.000 0.873 193 A HN 0.485 nan 8.150 nan 0.000 0.492 194 M N -0.090 119.502 119.600 -0.013 0.000 2.513 194 M HA 0.292 4.772 4.480 -0.000 0.000 0.291 194 M C -0.313 176.001 176.300 0.023 0.000 1.190 194 M CA -0.848 54.453 55.300 0.002 0.000 0.960 194 M CB 0.406 33.009 32.600 0.004 0.000 1.517 194 M HN 0.061 nan 8.290 nan 0.000 0.499 195 N N 0.337 119.052 118.700 0.024 0.000 2.467 195 N HA 0.193 4.933 4.740 -0.000 0.000 0.262 195 N C 0.569 176.103 175.510 0.040 0.000 1.234 195 N CA 0.075 53.140 53.050 0.025 0.000 0.952 195 N CB 1.118 39.616 38.487 0.017 0.000 1.158 195 N HN 0.778 nan 8.380 nan 0.000 0.463 196 A N 1.302 124.142 122.820 0.033 0.000 1.948 196 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 196 A C 2.072 179.673 177.584 0.029 0.000 1.177 196 A CA 1.453 53.512 52.037 0.036 0.000 0.636 196 A CB -0.693 18.321 19.000 0.022 0.000 0.815 196 A HN 0.498 nan 8.150 nan 0.000 0.449 197 V N 0.107 120.034 119.914 0.021 0.000 2.720 197 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 197 V C 1.289 177.392 176.094 0.015 0.000 1.082 197 V CA 2.552 64.860 62.300 0.012 0.000 1.101 197 V CB -0.513 31.316 31.823 0.010 0.000 0.693 197 V HN 0.560 nan 8.190 nan 0.000 0.479 198 D N -1.858 118.563 120.400 0.035 0.000 2.367 198 D HA 0.183 4.823 4.640 -0.000 0.000 0.207 198 D C 0.332 176.689 176.300 0.096 0.000 1.034 198 D CA 0.392 54.422 54.000 0.050 0.000 0.861 198 D CB 0.431 41.261 40.800 0.051 0.000 0.943 198 D HN 0.690 nan 8.370 nan 0.000 0.515 199 H N -1.893 117.154 119.070 -0.038 0.000 3.094 199 H HA 0.184 4.740 4.556 -0.000 0.000 0.335 199 H C -2.239 173.047 175.328 -0.070 0.000 1.254 199 H CA -0.892 55.109 56.048 -0.078 0.000 1.240 199 H CB 1.977 31.691 29.762 -0.080 0.000 1.936 199 H HN -0.344 nan 8.280 nan 0.000 0.536 200 P HA -0.097 nan 4.420 nan 0.000 0.218 200 P C 0.511 177.954 177.300 0.238 0.000 1.146 200 P CA 1.479 64.465 63.100 -0.191 0.000 0.813 200 P CB 0.122 31.560 31.700 -0.436 0.000 0.778 201 F N -1.942 118.164 119.950 0.261 0.000 2.727 201 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 201 F C 1.805 177.636 175.800 0.052 0.000 1.097 201 F CA -0.841 57.249 58.000 0.152 0.000 1.330 201 F CB -0.037 39.070 39.000 0.177 0.000 1.084 201 F HN -0.122 nan 8.300 nan 0.000 0.578 202 G N 0.595 109.546 108.800 0.251 0.000 2.712 202 G HA2 0.390 4.350 3.960 -0.000 0.000 0.258 202 G HA3 0.390 4.350 3.960 -0.000 0.000 0.258 202 G C 0.395 175.324 174.900 0.049 0.000 1.241 202 G CA 0.382 45.551 45.100 0.115 0.000 0.923 202 G HN 0.484 nan 8.290 nan 0.000 0.548 203 G N -2.000 106.812 108.800 0.021 0.000 2.828 203 G HA2 0.539 4.499 3.960 -0.000 0.000 0.463 203 G HA3 0.539 4.499 3.960 -0.000 0.000 0.463 203 G C 0.548 175.433 174.900 -0.025 0.000 1.394 203 G CA 0.407 45.509 45.100 0.003 0.000 0.862 203 G HN 2.937 nan 8.290 nan 0.000 0.540 204 G N -1.880 106.917 108.800 -0.004 0.000 2.788 204 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 204 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 204 G C 1.485 176.420 174.900 0.058 0.000 1.147 204 G CA 0.625 45.739 45.100 0.024 0.000 0.755 204 G HN 2.417 nan 8.290 nan 0.000 0.634 205 G N 1.815 110.663 108.800 0.081 0.000 2.553 205 G HA2 0.099 4.059 3.960 -0.000 0.000 0.218 205 G HA3 0.099 4.059 3.960 -0.000 0.000 0.218 205 G C 1.055 175.996 174.900 0.069 0.000 1.195 205 G CA 1.936 47.073 45.100 0.062 0.000 0.779 205 G HN 1.341 nan 8.290 nan 0.000 0.577 206 R N 0.347 120.915 120.500 0.115 0.000 2.856 206 R HA 0.456 4.796 4.340 -0.000 0.000 0.258 206 R C -0.797 175.622 176.300 0.198 0.000 1.066 206 R CA -0.826 55.341 56.100 0.112 0.000 1.045 206 R CB 0.498 30.839 30.300 0.069 0.000 1.178 206 R HN 0.253 nan 8.270 nan 0.000 0.499 207 Q N 1.030 120.908 119.800 0.131 0.000 2.304 207 Q HA 0.273 4.613 4.340 -0.000 0.000 0.260 207 Q C -0.855 175.256 176.000 0.185 0.000 0.965 207 Q CA 0.206 56.069 55.803 0.099 0.000 0.898 207 Q CB 0.558 29.323 28.738 0.044 0.000 1.196 207 Q HN 0.891 nan 8.270 nan 0.000 0.402 208 H N -0.831 118.214 119.070 -0.042 0.000 2.967 208 H HA 0.212 4.768 4.556 -0.000 0.000 0.279 208 H C -3.081 172.163 175.328 -0.140 0.000 1.227 208 H CA -1.621 54.373 56.048 -0.090 0.000 1.549 208 H CB 0.118 29.837 29.762 -0.071 0.000 1.984 208 H HN 0.348 nan 8.280 nan 0.000 0.505 209 P HA 0.154 nan 4.420 nan 0.000 0.271 209 P C 0.654 177.762 177.300 -0.320 0.000 1.220 209 P CA 0.184 62.929 63.100 -0.591 0.000 0.768 209 P CB 1.128 32.131 31.700 -1.162 0.000 0.848 210 G N 2.701 111.360 108.800 -0.235 0.000 3.424 210 G HA2 0.110 4.070 3.960 -0.000 0.000 0.263 210 G HA3 0.110 4.070 3.960 -0.000 0.000 0.263 210 G C 0.320 175.213 174.900 -0.013 0.000 1.310 210 G CA -0.028 45.015 45.100 -0.095 0.000 1.089 210 G HN 0.460 nan 8.290 nan 0.000 0.534 211 K N -0.642 119.730 120.400 -0.047 0.000 2.735 211 K HA 0.272 4.592 4.320 -0.000 0.000 0.295 211 K C -2.915 173.668 176.600 -0.028 0.000 1.052 211 K CA -1.291 54.998 56.287 0.003 0.000 0.853 211 K CB 2.204 34.750 32.500 0.077 0.000 1.535 211 K HN -0.113 nan 8.250 nan 0.000 0.383 212 P HA 0.163 nan 4.420 nan 0.000 0.275 212 P C -0.547 176.792 177.300 0.065 0.000 1.227 212 P CA -0.143 62.967 63.100 0.016 0.000 0.781 212 P CB 0.893 32.610 31.700 0.029 0.000 0.906 213 K N 0.452 120.888 120.400 0.059 0.000 2.228 213 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 213 K C 0.649 177.348 176.600 0.165 0.000 1.051 213 K CA 0.502 56.898 56.287 0.183 0.000 0.960 213 K CB -0.053 32.533 32.500 0.144 0.000 0.743 213 K HN 0.364 nan 8.250 nan 0.000 0.458 214 S N 1.915 117.672 115.700 0.095 0.000 2.466 214 S HA 0.080 4.550 4.470 -0.000 0.000 0.286 214 S C -0.158 174.482 174.600 0.068 0.000 1.221 214 S CA -0.269 57.974 58.200 0.072 0.000 1.091 214 S CB 0.015 63.244 63.200 0.048 0.000 0.956 214 S HN 0.118 nan 8.310 nan 0.000 0.501 215 I N 3.027 123.634 120.570 0.062 0.000 2.525 215 I HA 0.403 4.573 4.170 -0.000 0.000 0.301 215 I C 0.388 176.520 176.117 0.025 0.000 0.992 215 I CA -0.231 61.094 61.300 0.042 0.000 1.162 215 I CB 1.809 39.828 38.000 0.031 0.000 1.332 215 I HN 0.523 nan 8.210 nan 0.000 0.458 216 S N 5.507 121.216 115.700 0.016 0.000 2.572 216 S HA 0.179 4.649 4.470 -0.000 0.000 0.279 216 S C 1.390 175.992 174.600 0.004 0.000 1.341 216 S CA -0.165 58.041 58.200 0.010 0.000 1.043 216 S CB 0.564 63.768 63.200 0.007 0.000 0.887 216 S HN 0.694 nan 8.310 nan 0.000 0.516 217 R N 2.518 123.021 120.500 0.005 0.000 2.127 217 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 217 R C 1.076 177.374 176.300 -0.003 0.000 1.134 217 R CA 1.334 57.435 56.100 0.002 0.000 0.975 217 R CB -0.727 29.575 30.300 0.003 0.000 0.865 217 R HN 0.695 nan 8.270 nan 0.000 0.447 218 N N 0.466 119.164 118.700 -0.003 0.000 2.467 218 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 218 N C 0.352 175.856 175.510 -0.011 0.000 1.106 218 N CA 0.340 53.386 53.050 -0.006 0.000 0.892 218 N CB 0.020 38.504 38.487 -0.004 0.000 0.969 218 N HN 0.082 nan 8.380 nan 0.000 0.454 219 A N 3.042 125.854 122.820 -0.013 0.000 2.531 219 A HA 0.183 4.503 4.320 -0.000 0.000 0.236 219 A C -1.818 175.749 177.584 -0.028 0.000 1.062 219 A CA -0.659 51.365 52.037 -0.021 0.000 0.760 219 A CB -0.178 18.808 19.000 -0.024 0.000 0.995 219 A HN 0.059 nan 8.150 nan 0.000 0.501 220 P HA 0.283 nan 4.420 nan 0.000 0.276 220 P C -2.792 174.477 177.300 -0.050 0.000 1.244 220 P CA -1.588 61.490 63.100 -0.037 0.000 0.801 220 P CB 0.067 31.746 31.700 -0.035 0.000 1.006 221 P HA 0.030 nan 4.420 nan 0.000 0.268 221 P C 0.879 178.134 177.300 -0.076 0.000 1.204 221 P CA 1.003 64.066 63.100 -0.062 0.000 0.768 221 P CB 0.072 31.739 31.700 -0.056 0.000 0.842 222 G N 3.058 111.798 108.800 -0.100 0.000 2.284 222 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 222 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 222 G C 1.102 175.902 174.900 -0.166 0.000 1.009 222 G CA 0.246 45.273 45.100 -0.123 0.000 0.625 222 G HN 0.623 nan 8.290 nan 0.000 0.501 223 R N 0.818 121.236 120.500 -0.137 0.000 2.369 223 R HA 0.260 4.600 4.340 -0.000 0.000 0.210 223 R C 1.016 177.230 176.300 -0.142 0.000 0.881 223 R CA 0.423 56.435 56.100 -0.147 0.000 1.031 223 R CB 0.099 30.346 30.300 -0.090 0.000 1.184 223 R HN 0.166 nan 8.270 nan 0.000 0.581 224 K N 2.449 122.782 120.400 -0.111 0.000 2.110 224 K HA 0.105 4.425 4.320 -0.000 0.000 0.260 224 K C -0.768 175.770 176.600 -0.103 0.000 1.126 224 K CA -0.182 56.056 56.287 -0.082 0.000 1.005 224 K CB 0.267 32.735 32.500 -0.053 0.000 1.336 224 K HN 0.088 nan 8.250 nan 0.000 0.369 225 V N -0.245 119.587 119.914 -0.137 0.000 3.130 225 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 225 V C 0.310 176.366 176.094 -0.064 0.000 1.158 225 V CA 0.042 62.251 62.300 -0.152 0.000 1.029 225 V CB 1.121 32.727 31.823 -0.362 0.000 1.057 225 V HN 0.820 nan 8.190 nan 0.000 0.436 226 G N 1.515 110.333 108.800 0.030 0.000 2.496 226 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.243 226 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.243 226 G C -0.756 174.222 174.900 0.131 0.000 1.176 226 G CA 0.266 45.488 45.100 0.204 0.000 0.940 226 G HN 1.164 nan 8.290 nan 0.000 0.573 227 D N 1.649 122.130 120.400 0.134 0.000 2.422 227 D HA 0.418 5.058 4.640 -0.000 0.000 0.227 227 D C 0.713 177.051 176.300 0.063 0.000 1.190 227 D CA 0.009 54.060 54.000 0.086 0.000 0.905 227 D CB 0.309 41.157 40.800 0.080 0.000 1.034 227 D HN 0.513 nan 8.370 nan 0.000 0.507 228 I N 1.551 122.149 120.570 0.046 0.000 2.581 228 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 228 I C 1.240 177.373 176.117 0.027 0.000 1.129 228 I CA -0.084 61.234 61.300 0.030 0.000 1.397 228 I CB 0.274 38.286 38.000 0.020 0.000 1.399 228 I HN 0.432 nan 8.210 nan 0.000 0.537 229 A N 4.553 127.387 122.820 0.024 0.000 2.715 229 A HA -0.209 4.111 4.320 -0.000 0.000 0.301 229 A C 0.914 178.512 177.584 0.022 0.000 1.515 229 A CA 0.791 52.840 52.037 0.021 0.000 0.816 229 A CB -2.215 16.794 19.000 0.015 0.000 1.004 229 A HN 0.930 nan 8.150 nan 0.000 0.483 230 S N -1.051 114.666 115.700 0.028 0.000 2.563 230 S HA 0.254 4.724 4.470 -0.000 0.000 0.294 230 S C 0.836 175.450 174.600 0.022 0.000 1.279 230 S CA 0.432 58.649 58.200 0.027 0.000 1.069 230 S CB 0.835 64.055 63.200 0.033 0.000 0.828 230 S HN 0.546 nan 8.310 nan 0.000 0.497 231 K N 2.099 122.511 120.400 0.019 0.000 2.366 231 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 231 K C 0.809 177.418 176.600 0.015 0.000 1.044 231 K CA 0.639 56.935 56.287 0.015 0.000 0.973 231 K CB -0.118 32.390 32.500 0.013 0.000 0.767 231 K HN 0.888 nan 8.250 nan 0.000 0.475 232 R N -1.225 119.285 120.500 0.018 0.000 2.829 232 R HA 0.235 4.575 4.340 -0.000 0.000 0.284 232 R C -1.293 175.019 176.300 0.020 0.000 1.006 232 R CA -0.915 55.195 56.100 0.017 0.000 0.844 232 R CB 0.666 30.975 30.300 0.014 0.000 1.309 232 R HN -0.019 nan 8.270 nan 0.000 0.494 233 T N -2.402 112.164 114.554 0.020 0.000 2.812 233 T HA 0.820 5.170 4.350 -0.000 0.000 0.294 233 T C 0.576 175.287 174.700 0.018 0.000 1.159 233 T CA -0.235 61.878 62.100 0.022 0.000 1.008 233 T CB 1.335 70.218 68.868 0.025 0.000 1.289 233 T HN 1.769 nan 8.240 nan 0.000 0.514 234 G N 0.798 109.609 108.800 0.019 0.000 2.693 234 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 234 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 234 G C 0.147 175.056 174.900 0.016 0.000 1.354 234 G CA 0.203 45.312 45.100 0.016 0.000 0.873 234 G HN 0.954 nan 8.290 nan 0.000 0.562 235 R N -0.048 120.460 120.500 0.014 0.000 2.342 235 R HA 0.316 4.656 4.340 -0.000 0.000 0.204 235 R C 1.918 178.224 176.300 0.011 0.000 0.882 235 R CA 0.413 56.521 56.100 0.013 0.000 1.041 235 R CB 0.147 30.455 30.300 0.013 0.000 1.188 235 R HN 0.888 nan 8.270 nan 0.000 0.598 236 G N 0.849 109.655 108.800 0.009 0.000 2.466 236 G HA2 0.331 4.291 3.960 -0.000 0.000 0.279 236 G HA3 0.331 4.291 3.960 -0.000 0.000 0.279 236 G C 0.370 175.274 174.900 0.008 0.000 1.410 236 G CA 0.261 45.366 45.100 0.008 0.000 1.065 236 G HN 0.394 nan 8.290 nan 0.000 0.547 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925