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 3ofc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 I N 0.547 121.079 120.570 -0.065 0.000 3.427 2 I HA 0.679 4.849 4.170 -0.000 0.000 0.272 2 I C 0.219 176.224 176.117 -0.188 0.000 1.285 2 I CA 0.464 61.724 61.300 -0.066 0.000 1.300 2 I CB 0.043 37.960 38.000 -0.137 0.000 1.378 2 I HN 0.742 nan 8.210 nan 0.000 0.634 3 G N 2.270 110.797 108.800 -0.454 0.000 2.642 3 G HA2 0.634 4.594 3.960 -0.000 0.000 0.293 3 G HA3 0.634 4.594 3.960 -0.000 0.000 0.293 3 G C -1.345 172.957 174.900 -0.998 0.000 1.341 3 G CA -0.773 44.083 45.100 -0.407 0.000 0.916 3 G HN 0.465 nan 8.290 nan 0.000 0.474 4 L N -0.450 120.671 121.223 -0.171 0.000 2.365 4 L HA 0.713 5.053 4.340 -0.000 0.000 0.267 4 L C 0.123 176.953 176.870 -0.068 0.000 1.033 4 L CA -1.098 53.614 54.840 -0.213 0.000 0.802 4 L CB 1.922 43.897 42.059 -0.140 0.000 1.267 4 L HN 0.272 nan 8.230 nan 0.000 0.457 5 V N 0.448 120.276 119.914 -0.144 0.000 2.487 5 V HA 0.912 5.032 4.120 -0.000 0.000 0.298 5 V C 0.278 176.186 176.094 -0.309 0.000 1.028 5 V CA -0.398 61.725 62.300 -0.295 0.000 0.860 5 V CB 0.991 32.459 31.823 -0.592 0.000 0.991 5 V HN 0.876 nan 8.190 nan 0.000 0.427 6 G N 3.290 111.920 108.800 -0.282 0.000 3.022 6 G HA2 0.683 4.643 3.960 -0.000 0.000 0.284 6 G HA3 0.683 4.643 3.960 -0.000 0.000 0.284 6 G C -1.542 173.261 174.900 -0.162 0.000 1.375 6 G CA -0.735 44.242 45.100 -0.206 0.000 0.902 6 G HN 0.599 nan 8.290 nan 0.000 0.538 7 K N -0.164 120.167 120.400 -0.114 0.000 2.267 7 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 7 K C -0.865 175.694 176.600 -0.068 0.000 0.954 7 K CA -0.750 55.492 56.287 -0.076 0.000 0.824 7 K CB 1.869 34.337 32.500 -0.055 0.000 1.167 7 K HN 0.312 nan 8.250 nan 0.000 0.431 8 K N 4.268 124.637 120.400 -0.051 0.000 2.290 8 K HA 0.073 4.393 4.320 -0.000 0.000 0.250 8 K C 0.936 177.513 176.600 -0.039 0.000 1.092 8 K CA -0.241 56.018 56.287 -0.047 0.000 1.006 8 K CB 0.595 33.072 32.500 -0.038 0.000 1.549 8 K HN 0.560 nan 8.250 nan 0.000 0.436 9 V N 1.304 121.193 119.914 -0.042 0.000 2.307 9 V HA 0.119 4.239 4.120 -0.000 0.000 0.245 9 V C 0.709 176.784 176.094 -0.031 0.000 1.045 9 V CA 1.449 63.729 62.300 -0.034 0.000 1.024 9 V CB -0.880 30.921 31.823 -0.036 0.000 0.651 9 V HN 0.848 nan 8.190 nan 0.000 0.449 10 G N 0.059 108.837 108.800 -0.036 0.000 3.035 10 G HA2 0.193 4.153 3.960 -0.000 0.000 0.674 10 G HA3 0.193 4.153 3.960 -0.000 0.000 0.674 10 G C -0.524 174.356 174.900 -0.033 0.000 1.159 10 G CA -0.059 45.020 45.100 -0.034 0.000 1.098 10 G HN 1.976 nan 8.290 nan 0.000 0.473 11 M N 0.281 119.859 119.600 -0.037 0.000 4.047 11 M HA 0.076 4.556 4.480 -0.000 0.000 0.157 11 M C 0.158 176.434 176.300 -0.040 0.000 1.532 11 M CA 1.843 57.120 55.300 -0.039 0.000 1.097 11 M CB -0.805 31.775 32.600 -0.034 0.000 1.346 11 M HN 1.801 nan 8.290 nan 0.000 0.190 12 T N 3.409 117.932 114.554 -0.051 0.000 2.659 12 T HA 0.837 5.187 4.350 -0.000 0.000 0.289 12 T C -1.479 173.167 174.700 -0.091 0.000 1.480 12 T CA -0.545 61.520 62.100 -0.057 0.000 1.039 12 T CB 1.216 70.056 68.868 -0.047 0.000 1.886 12 T HN 0.963 nan 8.240 nan 0.000 0.444 13 R N 0.778 121.204 120.500 -0.124 0.000 2.764 13 R HA 0.821 5.161 4.340 -0.000 0.000 0.270 13 R C -1.817 174.353 176.300 -0.217 0.000 1.014 13 R CA -0.954 55.017 56.100 -0.215 0.000 0.904 13 R CB 1.530 31.619 30.300 -0.353 0.000 1.236 13 R HN 0.804 nan 8.270 nan 0.000 0.466 14 I N -0.213 120.203 120.570 -0.257 0.000 2.548 14 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 14 I C -1.441 174.548 176.117 -0.214 0.000 1.103 14 I CA -1.009 60.187 61.300 -0.173 0.000 1.049 14 I CB 1.573 39.536 38.000 -0.060 0.000 1.232 14 I HN 0.501 nan 8.210 nan 0.000 0.429 15 F N 3.847 123.795 119.950 -0.004 0.000 2.435 15 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 15 F C 1.156 176.954 175.800 -0.003 0.000 1.220 15 F CA 0.173 58.172 58.000 -0.003 0.000 1.241 15 F CB 1.167 40.165 39.000 -0.003 0.000 1.234 15 F HN 0.627 nan 8.300 nan 0.000 0.569 16 T N -1.345 113.336 114.554 0.211 0.000 2.900 16 T HA 0.204 4.554 4.350 -0.000 0.000 0.303 16 T C 0.584 175.337 174.700 0.087 0.000 1.142 16 T CA -0.649 61.516 62.100 0.109 0.000 1.007 16 T CB 1.445 70.350 68.868 0.063 0.000 1.156 16 T HN 0.709 nan 8.240 nan 0.000 0.490 17 E N 0.807 121.040 120.200 0.055 0.000 2.136 17 E HA -0.296 4.054 4.350 -0.000 0.000 0.208 17 E C 1.284 177.905 176.600 0.035 0.000 1.035 17 E CA 2.544 58.965 56.400 0.035 0.000 0.838 17 E CB -0.097 29.618 29.700 0.024 0.000 0.748 17 E HN 0.861 nan 8.360 nan 0.000 0.459 18 D N -0.851 119.572 120.400 0.038 0.000 2.311 18 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 18 D C 1.053 177.379 176.300 0.044 0.000 0.972 18 D CA 1.065 55.086 54.000 0.034 0.000 0.887 18 D CB -0.448 40.371 40.800 0.032 0.000 0.915 18 D HN 0.275 nan 8.370 nan 0.000 0.497 19 G N -0.868 107.972 108.800 0.066 0.000 2.401 19 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.283 19 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.283 19 G C -0.392 174.577 174.900 0.115 0.000 1.117 19 G CA 0.014 45.165 45.100 0.086 0.000 1.051 19 G HN 0.467 nan 8.290 nan 0.000 0.510 20 V N -0.099 119.901 119.914 0.143 0.000 2.760 20 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 20 V C 0.338 176.478 176.094 0.076 0.000 1.077 20 V CA -0.148 62.213 62.300 0.101 0.000 0.910 20 V CB 2.226 34.077 31.823 0.047 0.000 1.008 20 V HN 0.650 nan 8.190 nan 0.000 0.424 21 S N 5.173 120.869 115.700 -0.007 0.000 2.921 21 S HA 0.503 4.973 4.470 -0.000 0.000 0.244 21 S C -0.124 174.368 174.600 -0.181 0.000 1.291 21 S CA -0.501 57.559 58.200 -0.235 0.000 1.010 21 S CB -0.623 62.388 63.200 -0.316 0.000 1.255 21 S HN 0.480 nan 8.310 nan 0.000 0.492 22 I N 5.816 126.298 120.570 -0.148 0.000 2.587 22 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 22 I C -2.175 173.858 176.117 -0.139 0.000 1.134 22 I CA -1.650 59.585 61.300 -0.108 0.000 1.410 22 I CB 0.308 38.264 38.000 -0.073 0.000 1.392 22 I HN 0.326 nan 8.210 nan 0.000 0.545 23 P HA 0.305 nan 4.420 nan 0.000 0.296 23 P C -0.739 176.515 177.300 -0.077 0.000 1.306 23 P CA -0.394 62.644 63.100 -0.103 0.000 0.818 23 P CB 1.561 33.214 31.700 -0.078 0.000 0.969 24 V N 0.091 119.959 119.914 -0.075 0.000 3.113 24 V HA 0.780 4.900 4.120 -0.000 0.000 0.316 24 V C -0.513 175.550 176.094 -0.051 0.000 1.125 24 V CA -0.660 61.605 62.300 -0.058 0.000 1.026 24 V CB 1.936 33.724 31.823 -0.058 0.000 1.080 24 V HN 0.356 nan 8.190 nan 0.000 0.444 25 T N 1.629 116.156 114.554 -0.046 0.000 2.792 25 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 25 T C -0.506 174.164 174.700 -0.050 0.000 0.990 25 T CA -0.265 61.808 62.100 -0.045 0.000 0.960 25 T CB 1.372 70.216 68.868 -0.041 0.000 0.939 25 T HN 0.737 nan 8.240 nan 0.000 0.439 26 V N 5.729 125.613 119.914 -0.049 0.000 2.385 26 V HA 0.411 4.531 4.120 -0.000 0.000 0.269 26 V C 0.077 176.134 176.094 -0.062 0.000 1.043 26 V CA -0.494 61.774 62.300 -0.054 0.000 0.906 26 V CB 0.314 32.109 31.823 -0.046 0.000 0.995 26 V HN 0.760 nan 8.190 nan 0.000 0.467 27 I N 4.038 124.561 120.570 -0.078 0.000 2.378 27 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 27 I C 0.345 176.397 176.117 -0.109 0.000 0.992 27 I CA -0.305 60.938 61.300 -0.096 0.000 1.154 27 I CB 1.745 39.674 38.000 -0.118 0.000 1.315 27 I HN 0.627 nan 8.210 nan 0.000 0.448 28 E N 6.479 126.619 120.200 -0.099 0.000 2.152 28 E HA 0.316 4.666 4.350 -0.000 0.000 0.285 28 E C -1.296 175.229 176.600 -0.125 0.000 1.043 28 E CA -0.452 55.889 56.400 -0.098 0.000 0.839 28 E CB 1.047 30.704 29.700 -0.072 0.000 1.069 28 E HN 0.362 nan 8.360 nan 0.000 0.399 29 V N 5.635 125.464 119.914 -0.142 0.000 2.266 29 V HA 0.210 4.330 4.120 -0.000 0.000 0.271 29 V C -0.084 175.939 176.094 -0.118 0.000 1.032 29 V CA -0.713 61.488 62.300 -0.164 0.000 0.806 29 V CB 0.681 32.356 31.823 -0.248 0.000 1.052 29 V HN 0.667 nan 8.190 nan 0.000 0.449 30 E N 2.399 122.544 120.200 -0.091 0.000 2.345 30 E HA 0.627 4.977 4.350 -0.000 0.000 0.259 30 E C 0.579 177.144 176.600 -0.058 0.000 1.117 30 E CA -0.488 55.876 56.400 -0.061 0.000 0.913 30 E CB 0.982 30.657 29.700 -0.042 0.000 1.057 30 E HN 0.756 nan 8.360 nan 0.000 0.432 31 A N 2.324 125.121 122.820 -0.037 0.000 2.565 31 A HA -0.020 4.300 4.320 -0.000 0.000 0.237 31 A C -0.377 177.199 177.584 -0.013 0.000 1.053 31 A CA -0.081 51.940 52.037 -0.026 0.000 0.755 31 A CB -0.180 18.814 19.000 -0.010 0.000 0.980 31 A HN 0.484 nan 8.150 nan 0.000 0.506 32 N N 1.394 120.085 118.700 -0.015 0.000 2.421 32 N HA 0.497 5.237 4.740 -0.000 0.000 0.285 32 N C -0.637 174.894 175.510 0.035 0.000 1.027 32 N CA -0.297 52.766 53.050 0.021 0.000 0.918 32 N CB 1.374 39.859 38.487 -0.003 0.000 1.152 32 N HN 0.612 nan 8.380 nan 0.000 0.485 33 R N 0.061 120.608 120.500 0.077 0.000 2.445 33 R HA 0.509 4.849 4.340 -0.000 0.000 0.308 33 R C -0.275 176.087 176.300 0.103 0.000 0.961 33 R CA -1.149 54.997 56.100 0.076 0.000 0.862 33 R CB 1.057 31.408 30.300 0.084 0.000 1.144 33 R HN 0.336 nan 8.270 nan 0.000 0.447 34 V N -0.101 119.857 119.914 0.074 0.000 2.585 34 V HA 0.109 4.229 4.120 -0.000 0.000 0.296 34 V C 1.057 177.220 176.094 0.114 0.000 1.035 34 V CA 0.150 62.502 62.300 0.087 0.000 1.084 34 V CB 0.981 32.830 31.823 0.043 0.000 0.953 34 V HN 1.053 nan 8.190 nan 0.000 0.483 35 T N 0.461 115.090 114.554 0.124 0.000 3.001 35 T HA 0.294 4.644 4.350 -0.000 0.000 0.251 35 T C 0.400 175.205 174.700 0.174 0.000 1.040 35 T CA 0.411 62.587 62.100 0.127 0.000 0.985 35 T CB 0.093 68.964 68.868 0.005 0.000 1.011 35 T HN 0.838 nan 8.240 nan 0.000 0.509 36 Q N -0.011 119.872 119.800 0.138 0.000 2.472 36 Q HA 0.594 4.934 4.340 -0.000 0.000 0.281 36 Q C -2.493 173.547 176.000 0.066 0.000 0.997 36 Q CA -0.765 55.106 55.803 0.114 0.000 0.828 36 Q CB 2.686 31.508 28.738 0.140 0.000 1.443 36 Q HN 0.141 nan 8.270 nan 0.000 0.390 37 V N 3.235 123.167 119.914 0.030 0.000 2.525 37 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 37 V C -1.288 174.778 176.094 -0.046 0.000 1.034 37 V CA -0.685 61.617 62.300 0.003 0.000 0.863 37 V CB 1.835 33.667 31.823 0.015 0.000 0.999 37 V HN 0.721 nan 8.190 nan 0.000 0.423 38 K N 2.127 122.463 120.400 -0.106 0.000 2.345 38 K HA 0.862 5.182 4.320 -0.000 0.000 0.255 38 K C -1.296 175.170 176.600 -0.223 0.000 0.934 38 K CA -0.804 55.363 56.287 -0.200 0.000 0.801 38 K CB 2.897 35.198 32.500 -0.330 0.000 1.137 38 K HN 0.564 nan 8.250 nan 0.000 0.424 39 D N 1.851 122.154 120.400 -0.163 0.000 2.423 39 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 39 D C 0.718 176.961 176.300 -0.096 0.000 1.011 39 D CA -0.863 53.072 54.000 -0.109 0.000 0.963 39 D CB 1.365 42.134 40.800 -0.052 0.000 1.349 39 D HN 0.458 nan 8.370 nan 0.000 0.508 40 L N 2.021 123.216 121.223 -0.047 0.000 2.079 40 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 40 L C 2.420 179.280 176.870 -0.017 0.000 1.081 40 L CA 1.843 56.674 54.840 -0.015 0.000 0.752 40 L CB -1.496 40.570 42.059 0.011 0.000 0.896 40 L HN 0.514 nan 8.230 nan 0.000 0.433 41 A N 0.697 123.506 122.820 -0.019 0.000 1.863 41 A HA -0.350 3.970 4.320 -0.000 0.000 0.218 41 A C 1.881 179.453 177.584 -0.021 0.000 1.233 41 A CA 2.353 54.381 52.037 -0.016 0.000 0.655 41 A CB -1.265 17.725 19.000 -0.016 0.000 0.839 41 A HN 0.564 nan 8.150 nan 0.000 0.454 42 N N 0.467 119.147 118.700 -0.034 0.000 3.115 42 N HA 0.227 4.967 4.740 -0.000 0.000 0.305 42 N C -1.022 174.462 175.510 -0.043 0.000 1.305 42 N CA 0.409 53.436 53.050 -0.038 0.000 1.154 42 N CB -0.662 37.795 38.487 -0.049 0.000 1.454 42 N HN 0.416 nan 8.380 nan 0.000 0.551 43 D N -1.026 119.361 120.400 -0.023 0.000 10.832 43 D HA -0.110 4.530 4.640 -0.000 0.000 0.342 43 D C 0.837 177.137 176.300 -0.000 0.000 3.077 43 D CA 2.027 56.025 54.000 -0.002 0.000 2.665 43 D CB -0.380 40.425 40.800 0.009 0.000 1.151 43 D HN 0.679 nan 8.370 nan 0.000 0.920 44 G N 0.929 109.765 108.800 0.060 0.000 2.893 44 G HA2 0.116 4.075 3.960 -0.000 0.000 0.222 44 G HA3 0.116 4.075 3.960 -0.000 0.000 0.222 44 G C -0.616 174.426 174.900 0.236 0.000 1.345 44 G CA 0.460 45.678 45.100 0.197 0.000 1.129 44 G HN 1.245 nan 8.290 nan 0.000 0.560 45 Y N 0.307 120.612 120.300 0.009 0.000 2.773 45 Y HA 0.896 5.446 4.550 -0.000 0.000 0.323 45 Y C 0.209 176.119 175.900 0.017 0.000 1.183 45 Y CA -1.107 57.001 58.100 0.012 0.000 1.144 45 Y CB 0.536 39.003 38.460 0.013 0.000 1.340 45 Y HN 0.871 nan 8.280 nan 0.000 0.531 46 R N 1.492 122.046 120.500 0.089 0.000 2.343 46 R HA 0.953 5.293 4.340 -0.000 0.000 0.320 46 R C -1.527 174.821 176.300 0.079 0.000 0.956 46 R CA -0.601 55.493 56.100 -0.011 0.000 0.836 46 R CB 1.395 31.703 30.300 0.013 0.000 1.151 46 R HN 1.137 nan 8.270 nan 0.000 0.450 47 A N 4.233 127.057 122.820 0.006 0.000 2.601 47 A HA 0.537 4.857 4.320 -0.000 0.000 0.291 47 A C -1.028 176.600 177.584 0.072 0.000 1.075 47 A CA -1.074 51.036 52.037 0.122 0.000 0.671 47 A CB 1.289 20.478 19.000 0.315 0.000 1.277 47 A HN 0.899 nan 8.150 nan 0.000 0.417 48 I N -1.533 119.120 120.570 0.138 0.000 2.603 48 I HA 0.778 4.948 4.170 -0.000 0.000 0.300 48 I C -0.457 175.776 176.117 0.193 0.000 1.017 48 I CA -0.652 60.721 61.300 0.122 0.000 1.098 48 I CB 1.960 40.014 38.000 0.089 0.000 1.279 48 I HN 0.811 nan 8.210 nan 0.000 0.437 49 Q N 4.932 124.827 119.800 0.159 0.000 2.309 49 Q HA 0.738 5.078 4.340 -0.000 0.000 0.264 49 Q C -1.466 174.650 176.000 0.193 0.000 1.008 49 Q CA -0.759 55.155 55.803 0.185 0.000 0.853 49 Q CB 2.372 31.186 28.738 0.127 0.000 1.314 49 Q HN 0.792 nan 8.270 nan 0.000 0.448 50 V N -0.561 119.515 119.914 0.270 0.000 3.114 50 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 50 V C -0.876 175.440 176.094 0.370 0.000 1.168 50 V CA -0.579 61.886 62.300 0.276 0.000 1.015 50 V CB 1.711 33.700 31.823 0.276 0.000 1.050 50 V HN 0.818 nan 8.190 nan 0.000 0.433 51 T N 0.121 114.875 114.554 0.333 0.000 2.916 51 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 51 T C 0.099 174.979 174.700 0.300 0.000 1.064 51 T CA 0.514 62.872 62.100 0.431 0.000 1.011 51 T CB 2.207 71.328 68.868 0.422 0.000 1.152 51 T HN 1.242 nan 8.240 nan 0.000 0.510 52 T N 1.019 115.750 114.554 0.295 0.000 3.029 52 T HA 0.373 4.723 4.350 -0.000 0.000 0.256 52 T C 1.133 175.890 174.700 0.094 0.000 0.914 52 T CA 0.953 63.130 62.100 0.128 0.000 0.880 52 T CB -0.592 68.292 68.868 0.027 0.000 1.246 52 T HN 0.741 nan 8.240 nan 0.000 0.523 53 G N 1.640 110.530 108.800 0.150 0.000 2.913 53 G HA2 0.584 4.544 3.960 -0.000 0.000 0.145 53 G HA3 0.584 4.544 3.960 -0.000 0.000 0.145 53 G C -0.015 174.898 174.900 0.021 0.000 1.801 53 G CA 0.315 45.469 45.100 0.089 0.000 1.033 53 G HN 1.040 nan 8.290 nan 0.000 0.495 54 A N -1.891 120.927 122.820 -0.004 0.000 2.594 54 A HA 0.626 4.946 4.320 -0.000 0.000 0.301 54 A C -0.932 176.622 177.584 -0.050 0.000 1.022 54 A CA -0.434 51.570 52.037 -0.055 0.000 0.738 54 A CB 0.908 19.886 19.000 -0.037 0.000 1.263 54 A HN 0.637 nan 8.150 nan 0.000 0.409 55 K N 1.201 121.548 120.400 -0.088 0.000 2.469 55 K HA 0.429 4.749 4.320 -0.000 0.000 0.254 55 K C -0.812 175.757 176.600 -0.052 0.000 0.939 55 K CA -0.788 55.464 56.287 -0.058 0.000 0.812 55 K CB 1.656 34.117 32.500 -0.065 0.000 1.301 55 K HN 0.667 nan 8.250 nan 0.000 0.433 56 K N 2.483 122.868 120.400 -0.026 0.000 2.395 56 K HA -0.016 4.304 4.320 -0.000 0.000 0.283 56 K C 0.938 177.526 176.600 -0.019 0.000 1.068 56 K CA 0.291 56.566 56.287 -0.019 0.000 1.039 56 K CB 0.786 33.282 32.500 -0.008 0.000 0.924 56 K HN 0.782 nan 8.250 nan 0.000 0.468 57 A N 4.581 127.386 122.820 -0.025 0.000 1.944 57 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 57 A C 1.580 179.162 177.584 -0.003 0.000 1.237 57 A CA 2.619 54.645 52.037 -0.017 0.000 0.668 57 A CB -0.790 18.201 19.000 -0.015 0.000 0.830 57 A HN 0.954 nan 8.150 nan 0.000 0.471 58 N N -2.178 116.521 118.700 -0.001 0.000 2.515 58 N HA -0.011 4.729 4.740 -0.000 0.000 0.191 58 N C 1.149 176.663 175.510 0.008 0.000 1.182 58 N CA 0.564 53.617 53.050 0.004 0.000 0.879 58 N CB 0.103 38.592 38.487 0.003 0.000 0.984 58 N HN 0.401 nan 8.380 nan 0.000 0.453 59 R N -0.428 120.077 120.500 0.008 0.000 2.469 59 R HA 0.247 4.587 4.340 -0.000 0.000 0.250 59 R C -0.320 175.995 176.300 0.024 0.000 0.909 59 R CA -0.150 55.958 56.100 0.014 0.000 1.050 59 R CB 0.318 30.624 30.300 0.011 0.000 1.256 59 R HN 0.209 nan 8.270 nan 0.000 0.550 60 V N 2.861 122.793 119.914 0.028 0.000 2.607 60 V HA 0.207 4.327 4.120 -0.000 0.000 0.289 60 V C 0.327 176.456 176.094 0.059 0.000 1.053 60 V CA -0.045 62.291 62.300 0.059 0.000 0.996 60 V CB 1.612 33.470 31.823 0.058 0.000 0.995 60 V HN 0.418 nan 8.190 nan 0.000 0.476 61 T N 3.608 118.205 114.554 0.071 0.000 2.912 61 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 61 T C 1.071 175.807 174.700 0.060 0.000 0.989 61 T CA -0.684 61.447 62.100 0.051 0.000 0.995 61 T CB 1.238 70.127 68.868 0.036 0.000 1.077 61 T HN 0.587 nan 8.240 nan 0.000 0.531 62 K N 0.787 121.213 120.400 0.043 0.000 2.044 62 K HA -0.068 4.252 4.320 -0.000 0.000 0.210 62 K C -0.682 175.947 176.600 0.048 0.000 1.049 62 K CA 1.678 57.990 56.287 0.043 0.000 0.927 62 K CB -1.619 30.898 32.500 0.028 0.000 0.713 62 K HN 0.510 nan 8.250 nan 0.000 0.443 63 P HA -0.110 nan 4.420 nan 0.000 0.213 63 P C 1.136 178.464 177.300 0.047 0.000 1.170 63 P CA 1.246 64.365 63.100 0.032 0.000 0.893 63 P CB -0.094 31.615 31.700 0.016 0.000 0.784 64 E N -0.118 120.109 120.200 0.044 0.000 2.114 64 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 64 E C 2.077 178.760 176.600 0.139 0.000 1.008 64 E CA 1.530 57.948 56.400 0.031 0.000 0.810 64 E CB -0.724 29.043 29.700 0.113 0.000 0.739 64 E HN 0.167 nan 8.360 nan 0.000 0.456 65 A N 1.158 124.091 122.820 0.188 0.000 1.902 65 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 65 A C 2.452 180.150 177.584 0.190 0.000 1.181 65 A CA 1.735 53.908 52.037 0.227 0.000 0.623 65 A CB -1.105 17.975 19.000 0.132 0.000 0.818 65 A HN 0.368 nan 8.150 nan 0.000 0.443 66 G N -1.428 107.445 108.800 0.122 0.000 2.402 66 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 66 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 66 G C 1.620 176.592 174.900 0.120 0.000 1.162 66 G CA 1.282 46.438 45.100 0.093 0.000 0.777 66 G HN 0.635 nan 8.290 nan 0.000 0.539 67 H N 0.759 119.801 119.070 -0.046 0.000 2.290 67 H HA -0.046 4.510 4.556 0.000 0.000 0.298 67 H C 2.353 177.610 175.328 -0.118 0.000 1.087 67 H CA 1.426 57.391 56.048 -0.137 0.000 1.291 67 H CB -0.688 28.910 29.762 -0.272 0.000 1.369 67 H HN 0.378 nan 8.280 nan 0.000 0.492 68 F N 0.664 120.699 119.950 0.142 0.000 2.095 68 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 68 F C 2.993 178.851 175.800 0.096 0.000 1.104 68 F CA 1.053 59.095 58.000 0.070 0.000 1.232 68 F CB -0.809 38.197 39.000 0.010 0.000 0.987 68 F HN 0.282 nan 8.300 nan 0.000 0.475 69 A N 0.139 123.124 122.820 0.275 0.000 1.881 69 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 69 A C 1.415 179.079 177.584 0.132 0.000 1.215 69 A CA 1.607 53.743 52.037 0.166 0.000 0.648 69 A CB -1.005 18.068 19.000 0.122 0.000 0.832 69 A HN 0.235 nan 8.150 nan 0.000 0.455 70 K N 0.307 120.777 120.400 0.117 0.000 2.315 70 K HA 0.383 4.703 4.320 -0.000 0.000 0.281 70 K C -0.128 176.543 176.600 0.119 0.000 1.086 70 K CA 0.879 57.217 56.287 0.084 0.000 1.042 70 K CB -1.075 31.445 32.500 0.033 0.000 0.949 70 K HN 1.646 nan 8.250 nan 0.000 0.450 71 A N 2.750 125.632 122.820 0.105 0.000 2.435 71 A HA 0.131 4.451 4.320 -0.000 0.000 0.686 71 A C 0.318 177.978 177.584 0.127 0.000 0.138 71 A CA -0.441 51.667 52.037 0.118 0.000 0.024 71 A CB -1.600 17.485 19.000 0.141 0.000 3.974 71 A HN 1.126 nan 8.150 nan 0.000 0.548 72 G N 0.889 109.757 108.800 0.112 0.000 2.178 72 G HA2 0.466 4.426 3.960 -0.000 0.000 0.276 72 G HA3 0.466 4.426 3.960 -0.000 0.000 0.276 72 G C 1.230 176.203 174.900 0.122 0.000 1.038 72 G CA 0.911 46.071 45.100 0.099 0.000 1.177 72 G HN 2.216 nan 8.290 nan 0.000 0.396 73 V N 2.260 122.244 119.914 0.116 0.000 2.288 73 V HA -0.183 3.937 4.120 -0.000 0.000 0.229 73 V C 1.506 177.600 176.094 0.000 0.000 0.983 73 V CA 1.707 64.081 62.300 0.123 0.000 1.006 73 V CB -1.245 30.612 31.823 0.057 0.000 0.660 73 V HN 0.881 nan 8.190 nan 0.000 0.490 74 E N 0.377 120.523 120.200 -0.090 0.000 2.199 74 E HA -0.251 4.099 4.350 -0.000 0.000 0.208 74 E C 0.458 176.797 176.600 -0.435 0.000 1.310 74 E CA -0.028 56.272 56.400 -0.168 0.000 0.709 74 E CB -1.359 28.298 29.700 -0.071 0.000 1.127 74 E HN 1.292 nan 8.360 nan 0.000 0.354 75 A N 0.811 123.149 122.820 -0.802 0.000 2.568 75 A HA 0.178 4.498 4.320 -0.000 0.000 0.273 75 A C 0.910 177.946 177.584 -0.912 0.000 0.978 75 A CA 1.322 52.315 52.037 -1.740 0.000 0.946 75 A CB 0.054 18.480 19.000 -0.956 0.000 0.842 75 A HN 0.516 nan 8.150 nan 0.000 0.484 76 G N 1.130 109.472 108.800 -0.763 0.000 2.613 76 G HA2 0.440 4.400 3.960 -0.000 0.000 0.303 76 G HA3 0.440 4.400 3.960 -0.000 0.000 0.303 76 G C 0.880 175.806 174.900 0.042 0.000 1.312 76 G CA -0.129 44.891 45.100 -0.135 0.000 1.036 76 G HN 0.857 nan 8.290 nan 0.000 0.513 77 R N -0.958 119.624 120.500 0.137 0.000 2.127 77 R HA 0.100 4.440 4.340 -0.000 0.000 0.238 77 R C 0.960 177.349 176.300 0.148 0.000 1.134 77 R CA 1.609 57.811 56.100 0.170 0.000 0.975 77 R CB -0.352 30.099 30.300 0.251 0.000 0.865 77 R HN 0.767 nan 8.270 nan 0.000 0.447 78 G N -1.348 107.519 108.800 0.113 0.000 2.320 78 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 78 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 78 G C -1.986 172.534 174.900 -0.633 0.000 1.306 78 G CA -0.935 43.969 45.100 -0.327 0.000 0.836 78 G HN 0.071 nan 8.290 nan 0.000 0.517 79 L N -0.369 120.294 121.223 -0.934 0.000 2.354 79 L HA 0.813 5.153 4.340 -0.000 0.000 0.269 79 L C -0.863 175.564 176.870 -0.739 0.000 1.005 79 L CA -0.669 53.835 54.840 -0.559 0.000 0.819 79 L CB 2.301 44.162 42.059 -0.329 0.000 1.311 79 L HN 0.568 nan 8.230 nan 0.000 0.423 80 W N 1.104 122.431 121.300 0.044 0.000 3.129 80 W HA 0.430 5.090 4.660 -0.000 0.000 0.333 80 W C -0.652 175.871 176.519 0.007 0.000 1.141 80 W CA -0.510 56.828 57.345 -0.011 0.000 1.224 80 W CB 2.098 31.560 29.460 0.003 0.000 1.393 80 W HN 0.491 nan 8.180 nan 0.000 0.499 81 E N 1.262 121.512 120.200 0.083 0.000 2.283 81 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 81 E C -1.406 175.095 176.600 -0.166 0.000 1.045 81 E CA -0.677 55.780 56.400 0.094 0.000 0.884 81 E CB 1.709 31.477 29.700 0.114 0.000 1.106 81 E HN 0.141 nan 8.360 nan 0.000 0.408 82 F N 0.568 120.601 119.950 0.139 0.000 2.574 82 F HA 0.306 4.833 4.527 -0.000 0.000 0.313 82 F C 0.265 176.127 175.800 0.104 0.000 1.130 82 F CA -1.129 56.934 58.000 0.104 0.000 0.936 82 F CB 1.405 40.453 39.000 0.080 0.000 1.219 82 F HN 0.052 nan 8.300 nan 0.000 0.445 83 R N 2.901 123.538 120.500 0.229 0.000 2.543 83 R HA 0.445 4.785 4.340 -0.000 0.000 0.277 83 R C -0.355 176.038 176.300 0.155 0.000 1.074 83 R CA -0.264 55.950 56.100 0.190 0.000 1.076 83 R CB 0.711 31.088 30.300 0.128 0.000 0.993 83 R HN 0.653 nan 8.270 nan 0.000 0.459 84 L N 0.509 121.809 121.223 0.129 0.000 2.569 84 L HA 0.556 4.896 4.340 -0.000 0.000 0.247 84 L C 0.585 177.491 176.870 0.061 0.000 1.135 84 L CA -0.420 54.467 54.840 0.078 0.000 0.812 84 L CB 0.832 42.925 42.059 0.057 0.000 1.431 84 L HN 0.689 nan 8.230 nan 0.000 0.499 85 A N 0.296 123.139 122.820 0.037 0.000 3.426 85 A HA 0.419 4.739 4.320 -0.000 0.000 0.222 85 A C -0.239 177.356 177.584 0.018 0.000 1.090 85 A CA -0.276 51.779 52.037 0.029 0.000 1.026 85 A CB 0.049 19.063 19.000 0.023 0.000 1.342 85 A HN 0.625 nan 8.150 nan 0.000 0.695 86 E N -1.757 118.455 120.200 0.020 0.000 4.027 86 E HA -0.150 4.200 4.350 -0.000 0.000 0.338 86 E C 0.441 177.048 176.600 0.011 0.000 0.738 86 E CA 1.258 57.667 56.400 0.015 0.000 1.334 86 E CB -1.946 27.762 29.700 0.012 0.000 1.687 86 E HN 1.420 nan 8.360 nan 0.000 0.407 87 G N 0.388 109.193 108.800 0.008 0.000 2.389 87 G HA2 0.549 4.509 3.960 -0.000 0.000 0.328 87 G HA3 0.549 4.509 3.960 -0.000 0.000 0.328 87 G C -0.038 174.862 174.900 0.001 0.000 1.133 87 G CA -0.421 44.679 45.100 -0.000 0.000 0.891 87 G HN -0.141 nan 8.290 nan 0.000 0.485 88 E N 0.340 120.542 120.200 0.003 0.000 2.232 88 E HA 0.549 4.899 4.350 -0.000 0.000 0.265 88 E C -0.764 175.804 176.600 -0.053 0.000 1.001 88 E CA -0.427 55.980 56.400 0.012 0.000 0.870 88 E CB 2.413 32.153 29.700 0.067 0.000 1.175 88 E HN 0.520 nan 8.360 nan 0.000 0.407 89 E N 0.318 120.479 120.200 -0.065 0.000 2.347 89 E HA 0.238 4.588 4.350 -0.000 0.000 0.285 89 E C -1.421 175.106 176.600 -0.120 0.000 0.925 89 E CA -0.439 55.809 56.400 -0.254 0.000 0.779 89 E CB 0.943 30.510 29.700 -0.221 0.000 1.233 89 E HN 0.251 nan 8.360 nan 0.000 0.414 90 F N 0.738 120.699 119.950 0.019 0.000 2.427 90 F HA 0.279 4.806 4.527 0.000 0.000 0.352 90 F C 1.808 177.626 175.800 0.031 0.000 1.100 90 F CA -0.915 57.098 58.000 0.021 0.000 1.191 90 F CB 0.560 39.571 39.000 0.018 0.000 1.128 90 F HN 0.433 nan 8.300 nan 0.000 0.533 91 T N 0.753 115.403 114.554 0.161 0.000 3.052 91 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 91 T C 0.997 175.783 174.700 0.144 0.000 1.147 91 T CA 0.621 62.790 62.100 0.114 0.000 1.089 91 T CB -0.700 68.227 68.868 0.100 0.000 0.875 91 T HN 0.450 nan 8.240 nan 0.000 0.541 92 V N 2.355 122.404 119.914 0.224 0.000 2.307 92 V HA 0.101 4.221 4.120 -0.000 0.000 0.269 92 V C 1.710 177.907 176.094 0.172 0.000 1.718 92 V CA 0.408 62.836 62.300 0.213 0.000 1.655 92 V CB -2.387 29.609 31.823 0.288 0.000 1.388 92 V HN 0.725 nan 8.190 nan 0.000 0.456 93 G N 1.849 110.725 108.800 0.126 0.000 2.293 93 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.271 93 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.271 93 G C 0.859 175.809 174.900 0.084 0.000 0.857 93 G CA 1.047 46.207 45.100 0.100 0.000 1.221 93 G HN 0.772 nan 8.290 nan 0.000 0.445 94 Q N -0.007 119.821 119.800 0.046 0.000 2.217 94 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 94 Q C 1.147 177.151 176.000 0.007 0.000 0.988 94 Q CA 1.222 57.021 55.803 -0.005 0.000 0.878 94 Q CB -0.063 28.472 28.738 -0.339 0.000 0.909 94 Q HN 0.906 nan 8.270 nan 0.000 0.424 95 S N -0.864 114.837 115.700 0.001 0.000 3.131 95 S HA -0.129 4.341 4.470 -0.000 0.000 0.767 95 S C -0.807 173.780 174.600 -0.023 0.000 0.744 95 S CA 0.236 58.440 58.200 0.006 0.000 1.466 95 S CB -0.864 62.352 63.200 0.027 0.000 1.035 95 S HN 0.420 nan 8.310 nan 0.000 0.730 96 I N 3.647 124.197 120.570 -0.034 0.000 2.328 96 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 96 I C 0.604 176.701 176.117 -0.032 0.000 1.012 96 I CA -0.235 61.038 61.300 -0.045 0.000 1.195 96 I CB 1.762 39.718 38.000 -0.073 0.000 1.350 96 I HN 0.550 nan 8.210 nan 0.000 0.464 97 S N 4.303 119.991 115.700 -0.020 0.000 2.655 97 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 97 S C 1.367 175.956 174.600 -0.017 0.000 1.240 97 S CA -0.677 57.510 58.200 -0.022 0.000 0.986 97 S CB 1.362 64.554 63.200 -0.012 0.000 0.985 97 S HN 0.395 nan 8.310 nan 0.000 0.562 98 V N 2.467 122.352 119.914 -0.048 0.000 2.407 98 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 98 V C 2.313 178.434 176.094 0.044 0.000 1.055 98 V CA 2.136 64.389 62.300 -0.079 0.000 1.049 98 V CB -1.909 29.820 31.823 -0.156 0.000 0.662 98 V HN 1.060 nan 8.190 nan 0.000 0.455 99 E N 0.554 120.771 120.200 0.029 0.000 2.752 99 E HA -0.468 3.882 4.350 -0.000 0.000 0.246 99 E C 1.862 178.522 176.600 0.101 0.000 1.027 99 E CA 2.423 58.852 56.400 0.048 0.000 1.521 99 E CB -1.362 28.355 29.700 0.027 0.000 1.407 99 E HN 0.434 nan 8.360 nan 0.000 0.456 100 L N 0.529 121.845 121.223 0.155 0.000 2.034 100 L HA -0.172 4.168 4.340 -0.000 0.000 0.217 100 L C 2.413 179.371 176.870 0.146 0.000 1.077 100 L CA 2.172 57.100 54.840 0.147 0.000 0.769 100 L CB -0.923 41.258 42.059 0.203 0.000 0.890 100 L HN 0.344 nan 8.230 nan 0.000 0.435 101 F N -0.597 119.322 119.950 -0.052 0.000 2.797 101 F HA 0.250 4.777 4.527 0.000 0.000 0.302 101 F C 2.213 177.993 175.800 -0.032 0.000 1.130 101 F CA 0.184 58.158 58.000 -0.043 0.000 1.387 101 F CB -1.586 37.387 39.000 -0.045 0.000 1.107 101 F HN 0.132 nan 8.300 nan 0.000 0.577 102 A N 0.541 123.449 122.820 0.148 0.000 1.906 102 A HA -0.367 3.953 4.320 -0.000 0.000 0.222 102 A C 2.044 179.658 177.584 0.050 0.000 1.282 102 A CA 2.603 54.684 52.037 0.074 0.000 0.675 102 A CB -1.175 17.852 19.000 0.045 0.000 0.838 102 A HN 0.381 nan 8.150 nan 0.000 0.469 103 D N -0.874 119.542 120.400 0.026 0.000 1.966 103 D HA -0.028 4.612 4.640 -0.000 0.000 0.256 103 D C 0.576 176.881 176.300 0.008 0.000 0.991 103 D CA 1.275 55.279 54.000 0.007 0.000 0.928 103 D CB -0.786 40.005 40.800 -0.014 0.000 1.166 103 D HN 0.416 nan 8.370 nan 0.000 0.469 104 V N 0.999 120.899 119.914 -0.024 0.000 3.742 104 V HA -0.229 3.891 4.120 -0.000 0.000 0.309 104 V C 1.128 177.229 176.094 0.012 0.000 1.513 104 V CA 1.152 63.433 62.300 -0.033 0.000 1.570 104 V CB -0.513 31.252 31.823 -0.097 0.000 1.101 104 V HN 0.475 nan 8.190 nan 0.000 0.392 105 K N 4.083 124.485 120.400 0.004 0.000 2.404 105 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 105 K C 1.126 177.738 176.600 0.019 0.000 1.023 105 K CA 0.718 57.014 56.287 0.015 0.000 1.094 105 K CB 0.231 32.735 32.500 0.007 0.000 0.841 105 K HN 0.726 nan 8.250 nan 0.000 0.523 106 K N -0.721 119.687 120.400 0.014 0.000 2.558 106 K HA 0.343 4.663 4.320 -0.000 0.000 0.191 106 K C -0.325 176.296 176.600 0.035 0.000 1.085 106 K CA 0.179 56.473 56.287 0.012 0.000 1.163 106 K CB -0.174 32.321 32.500 -0.009 0.000 1.559 106 K HN -0.261 nan 8.250 nan 0.000 0.466 107 V N 1.891 121.830 119.914 0.042 0.000 3.322 107 V HA -0.155 3.965 4.120 -0.000 0.000 0.477 107 V C -0.530 175.606 176.094 0.069 0.000 0.682 107 V CA 0.465 62.819 62.300 0.090 0.000 2.020 107 V CB -0.382 31.531 31.823 0.151 0.000 2.473 107 V HN 0.621 nan 8.190 nan 0.000 0.500 108 D N 2.127 122.573 120.400 0.076 0.000 2.490 108 D HA 0.359 4.999 4.640 -0.000 0.000 0.244 108 D C 0.509 176.837 176.300 0.047 0.000 0.979 108 D CA 1.488 55.519 54.000 0.053 0.000 0.924 108 D CB 0.504 41.332 40.800 0.048 0.000 1.075 108 D HN 0.998 nan 8.370 nan 0.000 0.488 109 V N 0.939 120.889 119.914 0.060 0.000 3.478 109 V HA -0.172 3.948 4.120 -0.000 0.000 0.490 109 V C -0.538 175.567 176.094 0.019 0.000 0.682 109 V CA 0.375 62.696 62.300 0.035 0.000 2.029 109 V CB -1.444 30.389 31.823 0.015 0.000 2.466 109 V HN 0.172 nan 8.190 nan 0.000 0.504 110 T N 4.273 118.836 114.554 0.014 0.000 2.861 110 T HA 0.875 5.225 4.350 -0.000 0.000 0.287 110 T C 0.416 175.116 174.700 -0.001 0.000 1.003 110 T CA 0.050 62.155 62.100 0.008 0.000 0.977 110 T CB 2.097 70.973 68.868 0.013 0.000 0.996 110 T HN 1.468 nan 8.240 nan 0.000 0.448 111 G N 0.689 109.489 108.800 -0.001 0.000 2.682 111 G HA2 0.612 4.572 3.960 -0.000 0.000 0.303 111 G HA3 0.612 4.572 3.960 -0.000 0.000 0.303 111 G C -1.383 173.517 174.900 0.000 0.000 1.341 111 G CA -0.685 44.414 45.100 -0.002 0.000 0.784 111 G HN 0.597 nan 8.290 nan 0.000 0.497 112 T N 1.613 116.167 114.554 -0.001 0.000 2.821 112 T HA 0.505 4.855 4.350 -0.000 0.000 0.307 112 T C 0.415 175.102 174.700 -0.022 0.000 1.034 112 T CA -0.304 61.792 62.100 -0.007 0.000 0.953 112 T CB 0.808 69.678 68.868 0.002 0.000 0.968 112 T HN 0.838 nan 8.240 nan 0.000 0.462 113 S N 3.551 119.232 115.700 -0.032 0.000 2.593 113 S HA 0.082 4.552 4.470 -0.000 0.000 0.300 113 S C 0.548 175.117 174.600 -0.053 0.000 1.267 113 S CA -0.929 57.243 58.200 -0.045 0.000 1.065 113 S CB -0.181 62.984 63.200 -0.058 0.000 0.807 113 S HN 0.694 nan 8.310 nan 0.000 0.499 114 K N 1.898 122.266 120.400 -0.053 0.000 2.457 114 K HA 0.333 4.652 4.320 -0.000 0.000 0.269 114 K C 0.455 177.004 176.600 -0.086 0.000 0.969 114 K CA 0.182 56.434 56.287 -0.058 0.000 0.921 114 K CB -0.542 31.927 32.500 -0.051 0.000 0.940 114 K HN 0.700 nan 8.250 nan 0.000 0.517 115 G N 1.423 110.166 108.800 -0.095 0.000 2.428 115 G HA2 0.204 4.164 3.960 -0.000 0.000 0.320 115 G HA3 0.204 4.164 3.960 -0.000 0.000 0.320 115 G C 0.076 174.852 174.900 -0.206 0.000 1.098 115 G CA -0.882 44.134 45.100 -0.139 0.000 0.984 115 G HN 0.420 nan 8.290 nan 0.000 0.444 116 K N 1.930 122.167 120.400 -0.271 0.000 2.062 116 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 116 K C 1.906 177.972 176.600 -0.890 0.000 1.051 116 K CA 1.057 57.104 56.287 -0.399 0.000 0.941 116 K CB 0.090 32.407 32.500 -0.305 0.000 0.719 116 K HN 1.022 nan 8.250 nan 0.000 0.440 117 G N 0.075 108.388 108.800 -0.812 0.000 2.218 117 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 117 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 117 G C 0.777 175.202 174.900 -0.792 0.000 0.994 117 G CA 0.319 44.861 45.100 -0.930 0.000 0.637 117 G HN 0.379 nan 8.290 nan 0.000 0.505 118 F N -3.831 116.091 119.950 -0.048 0.000 2.114 118 F HA 0.494 5.021 4.527 0.000 0.000 0.395 118 F C 2.048 177.813 175.800 -0.058 0.000 0.875 118 F CA 1.071 59.046 58.000 -0.041 0.000 0.973 118 F CB -0.803 38.181 39.000 -0.028 0.000 1.227 118 F HN 1.506 nan 8.300 nan 0.000 0.558 119 A N 1.309 124.253 122.820 0.208 0.000 1.738 119 A HA 0.165 4.485 4.320 -0.000 0.000 0.336 119 A C 2.086 179.728 177.584 0.096 0.000 1.830 119 A CA 2.645 54.718 52.037 0.060 0.000 1.071 119 A CB -2.294 16.633 19.000 -0.123 0.000 1.468 119 A HN 2.668 nan 8.150 nan 0.000 0.710 120 G N -2.787 106.040 108.800 0.045 0.000 2.733 120 G HA2 0.423 4.383 3.960 -0.000 0.000 0.686 120 G HA3 0.423 4.383 3.960 -0.000 0.000 0.686 120 G C 0.244 175.115 174.900 -0.047 0.000 1.373 120 G CA 0.549 45.663 45.100 0.024 0.000 0.838 120 G HN 2.706 nan 8.290 nan 0.000 0.588 121 T N -0.993 113.514 114.554 -0.078 0.000 2.901 121 T HA 0.656 5.006 4.350 -0.000 0.000 0.301 121 T C 1.228 175.859 174.700 -0.114 0.000 1.012 121 T CA 0.733 62.675 62.100 -0.262 0.000 1.135 121 T CB 1.886 70.389 68.868 -0.610 0.000 0.936 121 T HN 2.246 nan 8.240 nan 0.000 0.539 122 V N 1.405 121.278 119.914 -0.067 0.000 0.540 122 V HA -0.189 3.931 4.120 -0.000 0.000 0.092 122 V C 2.008 178.116 176.094 0.022 0.000 2.119 122 V CA 1.000 63.342 62.300 0.071 0.000 3.519 122 V CB -1.658 30.213 31.823 0.080 0.000 0.810 122 V HN 0.945 nan 8.190 nan 0.000 0.845 123 K N 0.405 120.791 120.400 -0.024 0.000 2.025 123 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 123 K C 2.003 178.515 176.600 -0.147 0.000 1.049 123 K CA 2.151 58.403 56.287 -0.057 0.000 0.933 123 K CB -0.007 32.464 32.500 -0.047 0.000 0.714 123 K HN 0.469 nan 8.250 nan 0.000 0.438 124 R N -0.727 119.621 120.500 -0.254 0.000 2.057 124 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 124 R C 1.175 177.095 176.300 -0.633 0.000 1.136 124 R CA 1.927 57.701 56.100 -0.544 0.000 0.952 124 R CB -0.204 29.635 30.300 -0.769 0.000 0.848 124 R HN 0.299 nan 8.270 nan 0.000 0.430 125 W N 0.310 121.526 121.300 -0.140 0.000 3.127 125 W HA 0.382 5.042 4.660 -0.000 0.000 0.344 125 W C -0.351 176.232 176.519 0.107 0.000 1.151 125 W CA -0.396 56.911 57.345 -0.064 0.000 1.765 125 W CB 0.289 29.605 29.460 -0.241 0.000 1.085 125 W HN 0.235 nan 8.180 nan 0.000 0.596 126 N N -0.263 118.575 118.700 0.229 0.000 2.776 126 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 126 N C -0.029 175.712 175.510 0.385 0.000 1.111 126 N CA -0.084 53.109 53.050 0.239 0.000 0.711 126 N CB -1.757 36.849 38.487 0.198 0.000 1.065 126 N HN 0.165 nan 8.380 nan 0.000 0.556 127 F N 0.869 120.908 119.950 0.149 0.000 2.532 127 F HA 0.116 4.643 4.527 -0.000 0.000 0.323 127 F C 1.656 177.504 175.800 0.080 0.000 1.234 127 F CA -0.318 57.750 58.000 0.114 0.000 1.323 127 F CB 0.453 39.523 39.000 0.118 0.000 1.183 127 F HN -0.091 nan 8.300 nan 0.000 0.589 128 R N -0.020 120.604 120.500 0.207 0.000 2.598 128 R HA 0.329 4.669 4.340 -0.000 0.000 0.279 128 R C -0.720 175.655 176.300 0.126 0.000 0.984 128 R CA -0.769 55.405 56.100 0.124 0.000 0.999 128 R CB 1.543 31.876 30.300 0.054 0.000 1.114 128 R HN 0.495 nan 8.270 nan 0.000 0.493 129 T N 2.326 116.944 114.554 0.107 0.000 2.913 129 T HA 0.083 4.433 4.350 -0.000 0.000 0.297 129 T C 0.468 175.211 174.700 0.071 0.000 1.029 129 T CA -0.542 61.623 62.100 0.107 0.000 1.104 129 T CB 0.876 69.809 68.868 0.108 0.000 0.964 129 T HN 0.372 nan 8.240 nan 0.000 0.532 130 Q N 1.000 120.834 119.800 0.058 0.000 2.527 130 Q HA 0.132 4.472 4.340 -0.000 0.000 0.189 130 Q C -0.455 175.554 176.000 0.015 0.000 1.116 130 Q CA -0.607 55.202 55.803 0.011 0.000 1.169 130 Q CB 0.283 29.004 28.738 -0.029 0.000 1.211 130 Q HN 0.549 nan 8.270 nan 0.000 0.649 131 D N -0.343 120.049 120.400 -0.012 0.000 2.351 131 D HA 0.157 4.797 4.640 -0.000 0.000 0.251 131 D C 0.291 176.612 176.300 0.034 0.000 1.137 131 D CA 0.158 54.174 54.000 0.026 0.000 0.879 131 D CB 1.231 42.047 40.800 0.027 0.000 1.181 131 D HN 0.588 nan 8.370 nan 0.000 0.448 132 A N 2.342 125.238 122.820 0.127 0.000 2.014 132 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 132 A C 1.303 178.995 177.584 0.181 0.000 1.163 132 A CA 1.251 53.431 52.037 0.238 0.000 0.652 132 A CB 0.058 19.171 19.000 0.189 0.000 0.808 132 A HN 0.522 nan 8.150 nan 0.000 0.449 133 T N -4.410 110.222 114.554 0.130 0.000 2.604 133 T HA 0.462 4.812 4.350 -0.000 0.000 0.267 133 T C -0.139 174.643 174.700 0.137 0.000 0.923 133 T CA 0.084 62.235 62.100 0.086 0.000 1.077 133 T CB 0.488 69.372 68.868 0.027 0.000 1.392 133 T HN 0.380 nan 8.240 nan 0.000 0.531 134 H N -0.823 118.253 119.070 0.009 0.000 2.899 134 H HA -0.214 4.342 4.556 0.000 0.000 0.282 134 H C 1.006 176.329 175.328 -0.009 0.000 1.198 134 H CA 1.680 57.728 56.048 -0.000 0.000 1.140 134 H CB -1.497 28.263 29.762 -0.003 0.000 1.317 134 H HN 1.273 nan 8.280 nan 0.000 0.375 135 G N -0.261 108.581 108.800 0.070 0.000 2.253 135 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.209 135 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.209 135 G C 0.215 175.119 174.900 0.007 0.000 0.997 135 G CA 0.132 45.254 45.100 0.036 0.000 0.640 135 G HN 0.584 nan 8.290 nan 0.000 0.496 136 N N 1.232 119.923 118.700 -0.014 0.000 2.412 136 N HA 0.255 4.995 4.740 -0.000 0.000 0.258 136 N C -0.512 174.941 175.510 -0.096 0.000 1.236 136 N CA 1.146 54.135 53.050 -0.101 0.000 0.882 136 N CB 0.377 38.724 38.487 -0.234 0.000 1.066 136 N HN 0.184 nan 8.380 nan 0.000 0.465 137 S N 4.731 120.382 115.700 -0.081 0.000 2.577 137 S HA 0.325 4.795 4.470 -0.000 0.000 0.294 137 S C 0.569 175.166 174.600 -0.006 0.000 1.161 137 S CA -0.628 57.561 58.200 -0.018 0.000 1.143 137 S CB 0.153 63.351 63.200 -0.004 0.000 0.991 137 S HN 0.651 nan 8.310 nan 0.000 0.475 138 L N 1.460 122.727 121.223 0.073 0.000 3.717 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.414 138 L C -0.167 176.765 176.870 0.102 0.000 1.228 138 L CA 0.249 55.169 54.840 0.133 0.000 0.918 138 L CB -2.112 39.993 42.059 0.076 0.000 1.865 138 L HN 0.583 nan 8.230 nan 0.000 0.922 139 S N -1.533 114.158 115.700 -0.016 0.000 2.488 139 S HA 0.352 4.822 4.470 -0.000 0.000 0.151 139 S C 0.456 174.951 174.600 -0.175 0.000 1.401 139 S CA -0.766 57.408 58.200 -0.045 0.000 1.221 139 S CB 0.286 63.446 63.200 -0.067 0.000 1.407 139 S HN 0.394 nan 8.310 nan 0.000 0.406 140 H N 0.950 120.046 119.070 0.042 0.000 2.274 140 H HA 0.280 4.836 4.556 -0.000 0.000 0.271 140 H C 1.489 176.853 175.328 0.061 0.000 0.945 140 H CA -0.213 55.863 56.048 0.047 0.000 1.200 140 H CB 0.396 30.182 29.762 0.040 0.000 1.456 140 H HN 0.214 nan 8.280 nan 0.000 0.536 141 R N 2.030 122.667 120.500 0.229 0.000 2.276 141 R HA 0.064 4.404 4.340 -0.000 0.000 0.196 141 R C 1.045 177.430 176.300 0.141 0.000 0.961 141 R CA 0.130 56.321 56.100 0.151 0.000 1.024 141 R CB 0.298 30.660 30.300 0.105 0.000 0.940 141 R HN 0.092 nan 8.270 nan 0.000 0.480 142 V N 0.219 120.213 119.914 0.134 0.000 3.672 142 V HA -0.027 4.093 4.120 -0.000 0.000 0.301 142 V C -1.577 174.620 176.094 0.173 0.000 1.123 142 V CA -0.660 61.714 62.300 0.123 0.000 1.210 142 V CB 0.118 31.997 31.823 0.093 0.000 1.089 142 V HN 0.033 nan 8.190 nan 0.000 0.491 143 P HA 0.245 nan 4.420 nan 0.000 0.238 143 P C 0.805 178.214 177.300 0.180 0.000 1.183 143 P CA 0.801 64.086 63.100 0.309 0.000 0.813 143 P CB -0.219 31.645 31.700 0.273 0.000 0.944 144 G N 1.121 109.983 108.800 0.103 0.000 2.256 144 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 144 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 144 G C -0.061 174.852 174.900 0.023 0.000 0.485 144 G CA 0.580 45.708 45.100 0.047 0.000 1.003 144 G HN 0.581 nan 8.290 nan 0.000 0.360 145 S N 0.369 116.079 115.700 0.017 0.000 2.815 145 S HA -0.092 4.378 4.470 -0.000 0.000 0.857 145 S C 0.716 175.311 174.600 -0.008 0.000 0.862 145 S CA 0.821 59.017 58.200 -0.007 0.000 1.494 145 S CB -1.147 62.037 63.200 -0.026 0.000 1.073 145 S HN 2.198 nan 8.310 nan 0.000 0.247 146 I N 2.078 122.635 120.570 -0.021 0.000 4.442 146 I HA 0.646 4.816 4.170 -0.000 0.000 0.331 146 I C 0.735 176.802 176.117 -0.083 0.000 1.364 146 I CA 0.124 61.408 61.300 -0.026 0.000 1.207 146 I CB 0.592 38.587 38.000 -0.008 0.000 1.298 146 I HN 0.767 nan 8.210 nan 0.000 0.463 147 G N 0.667 109.411 108.800 -0.094 0.000 2.721 147 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 147 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 147 G C -1.031 173.807 174.900 -0.104 0.000 1.383 147 G CA -0.209 44.802 45.100 -0.150 0.000 0.788 147 G HN 0.080 nan 8.290 nan 0.000 0.500 148 Q N -0.595 119.136 119.800 -0.115 0.000 2.461 148 Q HA 0.394 4.734 4.340 -0.000 0.000 0.519 148 Q C 0.723 176.688 176.000 -0.058 0.000 1.052 148 Q CA 0.113 55.879 55.803 -0.061 0.000 0.623 148 Q CB 0.052 28.770 28.738 -0.032 0.000 4.186 148 Q HN 0.521 nan 8.270 nan 0.000 0.313 149 N N -1.468 117.204 118.700 -0.048 0.000 3.566 149 N HA 0.020 4.760 4.740 -0.000 0.000 0.354 149 N C 0.156 175.643 175.510 -0.038 0.000 1.632 149 N CA -0.038 52.989 53.050 -0.039 0.000 0.690 149 N CB 0.067 38.539 38.487 -0.024 0.000 2.273 149 N HN 0.301 nan 8.380 nan 0.000 0.643 150 Q N -0.137 119.648 119.800 -0.026 0.000 2.389 150 Q HA -0.145 4.195 4.340 -0.000 0.000 0.213 150 Q C 0.918 176.909 176.000 -0.015 0.000 0.989 150 Q CA 2.202 57.993 55.803 -0.020 0.000 0.891 150 Q CB -0.316 28.415 28.738 -0.012 0.000 0.923 150 Q HN 0.566 nan 8.270 nan 0.000 0.455 151 T N 0.685 115.232 114.554 -0.011 0.000 2.623 151 T HA 0.010 4.360 4.350 -0.000 0.000 0.254 151 T C -1.141 173.565 174.700 0.009 0.000 1.075 151 T CA 1.056 63.159 62.100 0.005 0.000 1.177 151 T CB -0.656 68.223 68.868 0.018 0.000 0.869 151 T HN 0.313 nan 8.240 nan 0.000 0.403 152 P HA 0.177 nan 4.420 nan 0.000 0.239 152 P C 0.793 178.066 177.300 -0.045 0.000 1.184 152 P CA 0.580 63.688 63.100 0.014 0.000 0.760 152 P CB -0.584 31.103 31.700 -0.022 0.000 0.884 153 G N 0.712 109.480 108.800 -0.053 0.000 2.453 153 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.313 153 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.313 153 G C 0.169 175.027 174.900 -0.070 0.000 0.948 153 G CA 1.292 46.360 45.100 -0.052 0.000 0.846 153 G HN 0.594 nan 8.290 nan 0.000 0.512 154 K N -3.361 116.961 120.400 -0.130 0.000 2.680 154 K HA 0.660 4.980 4.320 -0.000 0.000 0.295 154 K C -1.367 175.061 176.600 -0.288 0.000 1.052 154 K CA -1.163 55.037 56.287 -0.144 0.000 0.863 154 K CB 1.047 33.499 32.500 -0.080 0.000 1.549 154 K HN 0.200 nan 8.250 nan 0.000 0.391 155 V N 1.485 121.257 119.914 -0.236 0.000 2.581 155 V HA 0.498 4.618 4.120 -0.000 0.000 0.303 155 V C -0.731 175.238 176.094 -0.209 0.000 1.041 155 V CA -0.771 61.343 62.300 -0.311 0.000 0.907 155 V CB 1.066 32.800 31.823 -0.148 0.000 0.994 155 V HN 0.556 nan 8.190 nan 0.000 0.442 156 F N 1.902 121.842 119.950 -0.016 0.000 2.410 156 F HA 0.396 4.923 4.527 0.000 0.000 0.334 156 F C 0.929 176.716 175.800 -0.021 0.000 1.134 156 F CA -1.039 56.949 58.000 -0.019 0.000 1.227 156 F CB 0.362 39.347 39.000 -0.026 0.000 1.194 156 F HN 0.316 nan 8.300 nan 0.000 0.571 157 K N 0.957 121.472 120.400 0.192 0.000 2.416 157 K HA 0.377 4.697 4.320 -0.000 0.000 0.283 157 K C 0.857 177.501 176.600 0.072 0.000 1.037 157 K CA 0.874 57.217 56.287 0.093 0.000 0.995 157 K CB 0.101 32.639 32.500 0.063 0.000 0.938 157 K HN 0.907 nan 8.250 nan 0.000 0.475 158 G N 2.164 110.984 108.800 0.034 0.000 2.481 158 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.200 158 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.200 158 G C -0.180 174.674 174.900 -0.077 0.000 1.012 158 G CA -0.691 44.400 45.100 -0.017 0.000 0.676 158 G HN 0.454 nan 8.290 nan 0.000 0.488 159 K N 2.315 122.701 120.400 -0.024 0.000 2.397 159 K HA -0.046 4.274 4.320 -0.000 0.000 0.263 159 K C 0.514 177.010 176.600 -0.172 0.000 1.143 159 K CA 0.689 56.943 56.287 -0.055 0.000 1.207 159 K CB -0.007 32.487 32.500 -0.011 0.000 0.804 159 K HN 0.531 nan 8.250 nan 0.000 0.494 160 K N 4.441 124.622 120.400 -0.365 0.000 2.430 160 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 160 K C 0.446 176.845 176.600 -0.336 0.000 1.063 160 K CA 0.652 56.418 56.287 -0.869 0.000 1.071 160 K CB 0.292 31.980 32.500 -1.352 0.000 0.899 160 K HN 0.403 nan 8.250 nan 0.000 0.473 161 M N 1.489 121.051 119.600 -0.064 0.000 2.619 161 M HA 0.349 4.829 4.480 -0.000 0.000 0.297 161 M C -0.511 175.931 176.300 0.237 0.000 1.229 161 M CA -1.008 54.345 55.300 0.088 0.000 0.860 161 M CB 2.160 34.805 32.600 0.074 0.000 1.741 161 M HN 0.594 nan 8.290 nan 0.000 0.462 162 A N 0.985 123.878 122.820 0.123 0.000 2.511 162 A HA 0.640 4.960 4.320 -0.000 0.000 0.242 162 A C 0.304 177.951 177.584 0.104 0.000 1.069 162 A CA 0.642 52.736 52.037 0.095 0.000 0.763 162 A CB -0.353 18.682 19.000 0.059 0.000 1.001 162 A HN 0.972 nan 8.150 nan 0.000 0.498 163 G N 0.312 109.153 108.800 0.070 0.000 2.368 163 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 163 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 163 G C -0.721 174.177 174.900 -0.002 0.000 1.467 163 G CA -0.377 44.759 45.100 0.060 0.000 0.804 163 G HN 1.162 nan 8.290 nan 0.000 0.535 164 Q N -0.185 119.613 119.800 -0.003 0.000 2.859 164 Q HA 0.127 4.467 4.340 -0.000 0.000 0.364 164 Q C 0.113 176.033 176.000 -0.135 0.000 1.067 164 Q CA 0.933 56.693 55.803 -0.071 0.000 1.162 164 Q CB -0.036 28.674 28.738 -0.047 0.000 1.023 164 Q HN 0.665 nan 8.270 nan 0.000 0.415 165 M N 5.244 124.717 119.600 -0.213 0.000 2.181 165 M HA 0.609 5.089 4.480 -0.000 0.000 0.323 165 M C -0.091 176.078 176.300 -0.220 0.000 1.004 165 M CA 0.767 55.924 55.300 -0.239 0.000 0.941 165 M CB 0.898 33.333 32.600 -0.275 0.000 1.579 165 M HN 0.863 nan 8.290 nan 0.000 0.427 166 G N 3.768 112.464 108.800 -0.174 0.000 2.631 166 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.504 166 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.504 166 G C -0.364 174.470 174.900 -0.110 0.000 1.306 166 G CA -0.228 44.788 45.100 -0.140 0.000 0.897 166 G HN 1.328 nan 8.290 nan 0.000 0.520 167 N N -0.465 118.183 118.700 -0.087 0.000 2.756 167 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 167 N C 0.333 175.815 175.510 -0.047 0.000 1.062 167 N CA 2.642 55.654 53.050 -0.062 0.000 0.696 167 N CB -1.039 37.408 38.487 -0.067 0.000 0.946 167 N HN 1.245 nan 8.380 nan 0.000 0.548 168 E N -1.895 118.279 120.200 -0.044 0.000 2.431 168 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 168 E C 0.655 177.243 176.600 -0.020 0.000 0.953 168 E CA -1.072 55.310 56.400 -0.030 0.000 0.810 168 E CB 1.280 30.959 29.700 -0.036 0.000 1.369 168 E HN 0.104 nan 8.360 nan 0.000 0.440 169 R N 0.138 120.632 120.500 -0.011 0.000 2.190 169 R HA 0.005 4.345 4.340 -0.000 0.000 0.209 169 R C 0.278 176.574 176.300 -0.007 0.000 1.100 169 R CA 1.598 57.696 56.100 -0.003 0.000 0.887 169 R CB -0.517 29.784 30.300 0.001 0.000 0.767 169 R HN 0.636 nan 8.270 nan 0.000 0.466 170 V N 0.502 120.412 119.914 -0.006 0.000 3.511 170 V HA -0.196 3.924 4.120 -0.000 0.000 0.502 170 V C -0.770 175.323 176.094 -0.002 0.000 0.682 170 V CA 1.009 63.305 62.300 -0.007 0.000 2.051 170 V CB -1.012 30.802 31.823 -0.016 0.000 2.482 170 V HN 0.955 nan 8.190 nan 0.000 0.508 171 T N 3.456 118.011 114.554 0.002 0.000 2.907 171 T HA 0.851 5.201 4.350 -0.000 0.000 0.290 171 T C 0.352 175.055 174.700 0.006 0.000 1.066 171 T CA -0.034 62.069 62.100 0.006 0.000 1.012 171 T CB 1.972 70.847 68.868 0.012 0.000 1.184 171 T HN 1.345 nan 8.240 nan 0.000 0.522 172 V N 0.216 120.135 119.914 0.008 0.000 2.840 172 V HA 0.409 4.529 4.120 -0.000 0.000 0.234 172 V C 0.386 176.485 176.094 0.009 0.000 1.159 172 V CA 0.471 62.775 62.300 0.006 0.000 1.194 172 V CB -0.946 30.878 31.823 0.001 0.000 0.971 172 V HN 1.103 nan 8.190 nan 0.000 0.494 173 Q N -0.909 118.900 119.800 0.014 0.000 2.664 173 Q HA -0.100 4.240 4.340 -0.000 0.000 0.056 173 Q C 0.292 176.300 176.000 0.013 0.000 1.475 173 Q CA 0.299 56.111 55.803 0.015 0.000 0.427 173 Q CB -0.870 27.876 28.738 0.012 0.000 3.363 173 Q HN 0.551 nan 8.270 nan 0.000 0.344 174 S N -0.060 115.648 115.700 0.013 0.000 3.927 174 S HA -0.267 4.203 4.470 -0.000 0.000 0.618 174 S C -0.194 174.415 174.600 0.015 0.000 2.201 174 S CA 1.504 59.711 58.200 0.012 0.000 4.160 174 S CB -0.662 62.542 63.200 0.008 0.000 0.266 174 S HN 1.549 nan 8.310 nan 0.000 0.760 175 L N 0.424 121.653 121.223 0.011 0.000 2.482 175 L HA -0.103 4.237 4.340 -0.000 0.000 0.708 175 L C -0.936 175.943 176.870 0.015 0.000 1.107 175 L CA 0.276 55.123 54.840 0.011 0.000 1.400 175 L CB -1.385 40.682 42.059 0.013 0.000 2.125 175 L HN 0.795 nan 8.230 nan 0.000 0.965 176 D N 1.268 121.673 120.400 0.009 0.000 2.493 176 D HA 0.300 4.940 4.640 -0.000 0.000 0.240 176 D C 0.515 176.824 176.300 0.015 0.000 1.142 176 D CA -0.108 53.899 54.000 0.012 0.000 0.872 176 D CB 0.689 41.492 40.800 0.005 0.000 1.173 176 D HN 0.258 nan 8.370 nan 0.000 0.467 177 V N 0.969 120.900 119.914 0.028 0.000 2.415 177 V HA 0.053 4.173 4.120 -0.000 0.000 0.267 177 V C 0.999 177.101 176.094 0.014 0.000 1.042 177 V CA -0.476 61.843 62.300 0.032 0.000 1.000 177 V CB 0.678 32.541 31.823 0.066 0.000 1.015 177 V HN 0.426 nan 8.190 nan 0.000 0.478 178 V N 3.698 123.611 119.914 -0.001 0.000 3.174 178 V HA 0.274 4.394 4.120 -0.000 0.000 0.254 178 V C 1.038 177.127 176.094 -0.007 0.000 1.120 178 V CA 0.906 63.202 62.300 -0.007 0.000 1.114 178 V CB -0.589 31.223 31.823 -0.019 0.000 0.756 178 V HN 0.984 nan 8.190 nan 0.000 0.467 179 R N -0.629 119.864 120.500 -0.011 0.000 2.633 179 R HA 0.504 4.844 4.340 -0.000 0.000 0.256 179 R C -2.023 174.263 176.300 -0.023 0.000 1.131 179 R CA -0.273 55.819 56.100 -0.013 0.000 0.994 179 R CB 2.335 32.624 30.300 -0.019 0.000 1.261 179 R HN 0.048 nan 8.270 nan 0.000 0.446 180 V N 2.237 122.143 119.914 -0.014 0.000 2.850 180 V HA 0.583 4.703 4.120 -0.000 0.000 0.315 180 V C -0.628 175.449 176.094 -0.028 0.000 1.064 180 V CA -0.404 61.879 62.300 -0.029 0.000 0.979 180 V CB 1.875 33.698 31.823 -0.001 0.000 1.039 180 V HN 0.827 nan 8.190 nan 0.000 0.452 181 D N 1.204 121.579 120.400 -0.041 0.000 2.329 181 D HA 0.434 5.074 4.640 -0.000 0.000 0.217 181 D C -0.099 176.178 176.300 -0.038 0.000 1.317 181 D CA 0.160 54.142 54.000 -0.031 0.000 0.928 181 D CB 0.785 41.569 40.800 -0.026 0.000 1.544 181 D HN 0.782 nan 8.370 nan 0.000 0.499 182 A N 2.693 125.494 122.820 -0.033 0.000 2.311 182 A HA 0.438 4.758 4.320 -0.000 0.000 0.269 182 A C 0.904 178.473 177.584 -0.024 0.000 1.514 182 A CA 1.037 53.055 52.037 -0.033 0.000 0.827 182 A CB -0.239 18.746 19.000 -0.025 0.000 1.358 182 A HN 0.715 nan 8.150 nan 0.000 0.549 183 E N -2.444 117.744 120.200 -0.020 0.000 3.112 183 E HA -0.316 4.034 4.350 -0.000 0.000 0.272 183 E C 0.723 177.312 176.600 -0.019 0.000 1.042 183 E CA 1.952 58.343 56.400 -0.015 0.000 0.802 183 E CB -1.058 28.635 29.700 -0.010 0.000 1.404 183 E HN 0.625 nan 8.360 nan 0.000 0.460 184 R N -0.711 119.774 120.500 -0.025 0.000 2.540 184 R HA 0.093 4.433 4.340 -0.000 0.000 0.273 184 R C -0.621 175.655 176.300 -0.039 0.000 0.937 184 R CA 0.314 56.397 56.100 -0.028 0.000 1.127 184 R CB 0.506 30.791 30.300 -0.026 0.000 1.745 184 R HN 0.122 nan 8.270 nan 0.000 0.485 185 N N 0.650 119.322 118.700 -0.047 0.000 2.754 185 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 185 N C -1.448 174.014 175.510 -0.080 0.000 1.093 185 N CA 0.888 53.900 53.050 -0.064 0.000 0.699 185 N CB -0.983 37.470 38.487 -0.056 0.000 1.016 185 N HN 0.078 nan 8.380 nan 0.000 0.552 186 L N 0.218 121.393 121.223 -0.080 0.000 2.331 186 L HA 0.741 5.081 4.340 -0.000 0.000 0.275 186 L C -0.269 176.530 176.870 -0.117 0.000 1.022 186 L CA -0.813 53.975 54.840 -0.087 0.000 0.812 186 L CB 1.669 43.691 42.059 -0.061 0.000 1.257 186 L HN 0.194 nan 8.230 nan 0.000 0.435 187 L N 3.910 125.057 121.223 -0.126 0.000 2.482 187 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 187 L C -1.657 175.155 176.870 -0.096 0.000 0.967 187 L CA -0.177 54.581 54.840 -0.138 0.000 0.851 187 L CB 1.583 43.501 42.059 -0.235 0.000 1.242 187 L HN 0.372 nan 8.230 nan 0.000 0.404 188 L N 6.166 127.348 121.223 -0.068 0.000 2.265 188 L HA 0.692 5.032 4.340 -0.000 0.000 0.289 188 L C -0.185 176.661 176.870 -0.041 0.000 1.033 188 L CA -0.911 53.897 54.840 -0.052 0.000 0.814 188 L CB 1.613 43.646 42.059 -0.042 0.000 1.203 188 L HN 0.520 nan 8.230 nan 0.000 0.423 189 V N 0.670 120.561 119.914 -0.040 0.000 2.994 189 V HA 0.468 4.588 4.120 -0.000 0.000 0.318 189 V C 0.092 176.170 176.094 -0.026 0.000 1.085 189 V CA -1.310 60.976 62.300 -0.024 0.000 0.998 189 V CB 1.766 33.578 31.823 -0.019 0.000 1.063 189 V HN 0.619 nan 8.190 nan 0.000 0.447 190 K N 2.762 123.151 120.400 -0.019 0.000 1.985 190 K HA 0.315 4.635 4.320 -0.000 0.000 0.234 190 K C 0.816 177.400 176.600 -0.026 0.000 1.140 190 K CA 0.922 57.195 56.287 -0.023 0.000 1.141 190 K CB -0.906 31.585 32.500 -0.016 0.000 1.165 190 K HN 1.315 nan 8.250 nan 0.000 0.301 191 G N 2.586 111.365 108.800 -0.035 0.000 3.799 191 G HA2 0.158 4.118 3.960 -0.000 0.000 0.244 191 G HA3 0.158 4.118 3.960 -0.000 0.000 0.244 191 G C -0.147 174.736 174.900 -0.028 0.000 1.229 191 G CA 0.064 45.143 45.100 -0.035 0.000 0.869 191 G HN 1.562 nan 8.290 nan 0.000 0.570 192 A N -1.626 121.177 122.820 -0.028 0.000 2.819 192 A HA 0.372 4.692 4.320 -0.000 0.000 0.263 192 A C 0.210 177.781 177.584 -0.021 0.000 1.288 192 A CA 0.656 52.678 52.037 -0.025 0.000 0.712 192 A CB -1.808 17.179 19.000 -0.022 0.000 1.167 192 A HN 2.587 nan 8.150 nan 0.000 0.345 193 V N -0.515 119.385 119.914 -0.024 0.000 3.001 193 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 193 V C -2.479 173.601 176.094 -0.023 0.000 1.099 193 V CA -2.190 60.097 62.300 -0.021 0.000 0.989 193 V CB 1.724 33.532 31.823 -0.024 0.000 1.040 193 V HN 0.550 nan 8.190 nan 0.000 0.434 194 P HA 0.660 nan 4.420 nan 0.000 0.274 194 P C 0.159 177.445 177.300 -0.024 0.000 1.246 194 P CA 1.296 64.382 63.100 -0.024 0.000 0.795 194 P CB 0.715 32.403 31.700 -0.021 0.000 1.006 195 G N -0.625 108.159 108.800 -0.026 0.000 2.629 195 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 195 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 195 G C -0.355 174.530 174.900 -0.024 0.000 1.232 195 G CA -0.467 44.619 45.100 -0.023 0.000 0.803 195 G HN 0.565 nan 8.290 nan 0.000 0.638 196 A N 0.264 123.071 122.820 -0.021 0.000 2.256 196 A HA 0.845 5.165 4.320 -0.000 0.000 0.276 196 A C 1.217 178.789 177.584 -0.019 0.000 1.259 196 A CA 1.016 53.041 52.037 -0.020 0.000 0.813 196 A CB -0.067 18.923 19.000 -0.017 0.000 1.200 196 A HN 1.804 nan 8.150 nan 0.000 0.506 197 T N -0.152 114.392 114.554 -0.017 0.000 2.898 197 T HA 0.452 4.802 4.350 -0.000 0.000 0.301 197 T C 1.319 176.011 174.700 -0.014 0.000 1.049 197 T CA 1.070 63.159 62.100 -0.017 0.000 1.095 197 T CB 0.688 69.546 68.868 -0.016 0.000 0.976 197 T HN 2.004 nan 8.240 nan 0.000 0.539 198 G N 2.137 110.927 108.800 -0.016 0.000 2.187 198 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 198 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 198 G C 0.291 175.189 174.900 -0.003 0.000 1.000 198 G CA 0.364 45.457 45.100 -0.012 0.000 0.718 198 G HN 1.080 nan 8.290 nan 0.000 0.519 199 S N -0.347 115.350 115.700 -0.006 0.000 2.646 199 S HA 0.630 5.100 4.470 -0.000 0.000 0.276 199 S C -0.102 174.498 174.600 -0.000 0.000 1.222 199 S CA -0.849 57.355 58.200 0.006 0.000 1.014 199 S CB 2.022 65.225 63.200 0.005 0.000 0.991 199 S HN 0.158 nan 8.310 nan 0.000 0.533 200 D N 0.236 120.651 120.400 0.025 0.000 2.368 200 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 200 D C -0.549 175.726 176.300 -0.042 0.000 1.169 200 D CA 0.099 54.097 54.000 -0.002 0.000 0.906 200 D CB 0.396 41.258 40.800 0.103 0.000 1.187 200 D HN 0.297 nan 8.370 nan 0.000 0.435 201 L N 0.997 122.148 121.223 -0.119 0.000 2.505 201 L HA 0.461 4.801 4.340 -0.000 0.000 0.259 201 L C -1.231 175.552 176.870 -0.145 0.000 0.952 201 L CA -0.402 54.378 54.840 -0.102 0.000 0.840 201 L CB 1.898 43.902 42.059 -0.091 0.000 1.358 201 L HN 0.329 nan 8.230 nan 0.000 0.409 202 I N 4.081 124.608 120.570 -0.071 0.000 2.448 202 I HA 0.416 4.586 4.170 -0.000 0.000 0.281 202 I C -0.689 175.468 176.117 0.067 0.000 1.027 202 I CA -0.891 60.401 61.300 -0.014 0.000 1.111 202 I CB 1.962 39.957 38.000 -0.008 0.000 1.236 202 I HN 0.308 nan 8.210 nan 0.000 0.452 203 V N 7.290 127.261 119.914 0.095 0.000 2.394 203 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 203 V C -0.466 175.822 176.094 0.323 0.000 1.031 203 V CA -0.064 62.334 62.300 0.164 0.000 0.881 203 V CB 1.357 33.236 31.823 0.094 0.000 0.982 203 V HN 0.673 nan 8.190 nan 0.000 0.451 204 K N 6.290 126.842 120.400 0.255 0.000 2.281 204 K HA 0.618 4.938 4.320 -0.000 0.000 0.242 204 K C -2.821 173.826 176.600 0.079 0.000 0.971 204 K CA -2.105 54.290 56.287 0.180 0.000 0.834 204 K CB 1.934 34.535 32.500 0.168 0.000 1.181 204 K HN 0.397 nan 8.250 nan 0.000 0.435 205 P HA -0.061 nan 4.420 nan 0.000 0.267 205 P C -0.978 176.310 177.300 -0.021 0.000 1.200 205 P CA -0.037 63.002 63.100 -0.100 0.000 0.772 205 P CB 0.447 32.035 31.700 -0.186 0.000 0.855 206 A N 2.721 125.538 122.820 -0.005 0.000 2.488 206 A HA 0.211 4.531 4.320 -0.000 0.000 0.249 206 A C 1.235 178.817 177.584 -0.003 0.000 1.083 206 A CA -0.028 52.013 52.037 0.007 0.000 0.768 206 A CB -0.345 18.662 19.000 0.011 0.000 1.017 206 A HN 0.547 nan 8.150 nan 0.000 0.496 207 V N 0.511 120.427 119.914 0.003 0.000 3.650 207 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 207 V C 0.587 176.681 176.094 0.000 0.000 1.281 207 V CA 0.603 62.903 62.300 0.000 0.000 1.120 207 V CB -0.844 30.982 31.823 0.006 0.000 0.856 207 V HN 0.679 nan 8.190 nan 0.000 0.443 208 K N 1.332 121.733 120.400 0.002 0.000 2.095 208 K HA 0.752 5.072 4.320 -0.000 0.000 0.252 208 K C 0.630 177.230 176.600 -0.000 0.000 0.977 208 K CA -0.039 56.249 56.287 0.002 0.000 0.900 208 K CB 1.604 34.107 32.500 0.004 0.000 1.060 208 K HN 0.378 nan 8.250 nan 0.000 0.449 209 A N 0.000 122.820 122.820 -0.000 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 209 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486