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 2xg2_1_Z DATA FIRST_RESID 2 DATA SEQUENCE EYRLKAYYRE GEKPSALRRA GKLPGVMYNR HLNRKVYVDL VEFDKVFRQA DATA SEQUENCE SIHHVIVLEL PDGQSLPTLV RQVNLDKRRR RPEHVDFFVL SDEPVEMYVP DATA SEQUENCE LRFVGTPAGV RAGGVLQEIH RDILVKVSPR NIPEFIEVDV SGLEIGDSLH DATA SEQUENCE ASDLKLPPGV ELAVSPEETI AAVVPPEDVE KLAEEAA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.522 176.600 -0.130 0.000 1.382 2 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 2 E CB 0.000 29.539 29.700 -0.268 0.000 0.812 3 Y N 1.833 122.104 120.300 -0.049 0.000 2.600 3 Y HA -0.240 4.310 4.550 -0.000 0.000 0.035 3 Y C 0.016 175.867 175.900 -0.080 0.000 1.792 3 Y CA 0.705 58.768 58.100 -0.063 0.000 1.349 3 Y CB 0.139 38.560 38.460 -0.065 0.000 1.999 3 Y HN 0.560 nan 8.280 nan 0.000 0.269 4 R N 3.093 123.645 120.500 0.087 0.000 2.626 4 R HA 0.827 5.167 4.340 -0.000 0.000 0.274 4 R C -1.531 174.761 176.300 -0.013 0.000 1.031 4 R CA -1.228 54.874 56.100 0.002 0.000 0.898 4 R CB 2.755 33.045 30.300 -0.015 0.000 1.222 4 R HN 0.528 nan 8.270 nan 0.000 0.455 5 L N 1.957 123.152 121.223 -0.047 0.000 2.493 5 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 5 L C -1.014 175.848 176.870 -0.014 0.000 0.954 5 L CA -0.975 53.852 54.840 -0.022 0.000 0.844 5 L CB 2.240 44.282 42.059 -0.028 0.000 1.302 5 L HN 0.487 nan 8.230 nan 0.000 0.405 6 K N 3.994 124.406 120.400 0.019 0.000 2.062 6 K HA 0.194 4.513 4.320 -0.000 0.000 0.251 6 K C 0.130 176.787 176.600 0.096 0.000 1.113 6 K CA 0.185 56.473 56.287 0.003 0.000 1.096 6 K CB 0.176 32.685 32.500 0.015 0.000 1.099 6 K HN 0.483 nan 8.250 nan 0.000 0.350 7 A N 4.063 126.915 122.820 0.053 0.000 2.666 7 A HA 0.205 4.525 4.320 -0.000 0.000 0.312 7 A C -0.628 177.069 177.584 0.189 0.000 1.471 7 A CA -0.585 51.539 52.037 0.145 0.000 1.134 7 A CB -0.353 18.713 19.000 0.111 0.000 1.129 7 A HN 0.460 nan 8.150 nan 0.000 0.539 8 Y N 0.339 120.597 120.300 -0.071 0.000 2.394 8 Y HA 0.088 4.638 4.550 -0.000 0.000 0.351 8 Y C 0.647 176.752 175.900 0.342 0.000 1.272 8 Y CA 0.027 58.152 58.100 0.042 0.000 1.508 8 Y CB 0.183 38.568 38.460 -0.126 0.000 1.369 8 Y HN 0.565 nan 8.280 nan 0.000 0.639 9 Y N 1.226 121.730 120.300 0.339 0.000 2.308 9 Y HA 0.324 4.874 4.550 -0.000 0.000 0.329 9 Y C 0.580 176.663 175.900 0.306 0.000 1.111 9 Y CA -0.869 57.388 58.100 0.261 0.000 1.179 9 Y CB 0.992 39.553 38.460 0.168 0.000 1.201 9 Y HN 0.330 nan 8.280 nan 0.000 0.483 10 R N 2.283 122.973 120.500 0.317 0.000 2.514 10 R HA 0.198 4.538 4.340 -0.000 0.000 0.301 10 R C -0.531 175.826 176.300 0.096 0.000 0.962 10 R CA -0.465 55.745 56.100 0.182 0.000 0.882 10 R CB 1.356 31.741 30.300 0.141 0.000 1.143 10 R HN 0.754 nan 8.270 nan 0.000 0.452 11 E N 1.098 121.338 120.200 0.068 0.000 2.460 11 E HA 0.216 4.566 4.350 -0.000 0.000 0.200 11 E C 0.146 176.760 176.600 0.023 0.000 1.011 11 E CA 0.522 56.950 56.400 0.048 0.000 0.912 11 E CB 1.151 30.886 29.700 0.058 0.000 0.953 11 E HN 0.902 nan 8.360 nan 0.000 0.494 12 G N 1.220 110.027 108.800 0.012 0.000 3.035 12 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 12 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 12 G C -0.966 173.926 174.900 -0.013 0.000 1.063 12 G CA -0.791 44.310 45.100 0.003 0.000 1.109 12 G HN -0.001 nan 8.290 nan 0.000 0.563 13 E N 0.792 120.972 120.200 -0.035 0.000 2.246 13 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 13 E C 0.328 176.892 176.600 -0.059 0.000 0.880 13 E CA -0.920 55.452 56.400 -0.047 0.000 0.762 13 E CB 1.256 30.920 29.700 -0.060 0.000 1.180 13 E HN 0.356 nan 8.360 nan 0.000 0.416 14 K N 3.140 123.514 120.400 -0.044 0.000 4.298 14 K HA -0.215 4.105 4.320 -0.000 0.000 0.272 14 K C -1.824 174.748 176.600 -0.048 0.000 0.757 14 K CA -0.117 56.145 56.287 -0.042 0.000 0.665 14 K CB -0.711 31.764 32.500 -0.043 0.000 1.918 14 K HN 0.381 nan 8.250 nan 0.000 0.412 15 P HA -0.308 nan 4.420 nan 0.000 0.218 15 P C 1.242 178.525 177.300 -0.029 0.000 1.150 15 P CA 1.889 64.974 63.100 -0.025 0.000 0.841 15 P CB 0.127 31.824 31.700 -0.006 0.000 0.784 16 S N -1.041 114.641 115.700 -0.030 0.000 2.371 16 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 16 S C 2.107 176.688 174.600 -0.033 0.000 1.029 16 S CA 0.987 59.169 58.200 -0.029 0.000 0.978 16 S CB -1.337 61.847 63.200 -0.027 0.000 0.833 16 S HN 0.140 nan 8.310 nan 0.000 0.466 17 A N 2.385 125.180 122.820 -0.040 0.000 1.873 17 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 17 A C 2.269 179.821 177.584 -0.053 0.000 1.186 17 A CA 1.246 53.257 52.037 -0.044 0.000 0.616 17 A CB -0.911 18.059 19.000 -0.049 0.000 0.823 17 A HN 0.481 nan 8.150 nan 0.000 0.442 18 L N -0.019 121.159 121.223 -0.075 0.000 1.956 18 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 18 L C 2.827 179.676 176.870 -0.036 0.000 1.073 18 L CA 2.205 56.990 54.840 -0.092 0.000 0.762 18 L CB -0.814 41.159 42.059 -0.142 0.000 0.889 18 L HN 0.577 nan 8.230 nan 0.000 0.433 19 R N 1.645 122.129 120.500 -0.027 0.000 2.185 19 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 19 R C 1.869 178.159 176.300 -0.017 0.000 1.159 19 R CA 1.857 57.946 56.100 -0.018 0.000 0.988 19 R CB -0.764 29.521 30.300 -0.025 0.000 0.871 19 R HN 0.534 nan 8.270 nan 0.000 0.458 20 R N 0.084 120.572 120.500 -0.019 0.000 2.391 20 R HA 0.315 4.655 4.340 -0.000 0.000 0.249 20 R C 0.941 177.236 176.300 -0.009 0.000 0.957 20 R CA 0.546 56.637 56.100 -0.015 0.000 1.093 20 R CB 0.558 30.848 30.300 -0.017 0.000 1.156 20 R HN 0.223 nan 8.270 nan 0.000 0.526 21 A N 0.454 123.272 122.820 -0.004 0.000 2.469 21 A HA 0.464 4.784 4.320 -0.000 0.000 0.245 21 A C 1.379 178.974 177.584 0.018 0.000 1.221 21 A CA 0.090 52.130 52.037 0.005 0.000 0.946 21 A CB 0.443 19.444 19.000 0.001 0.000 1.049 21 A HN 0.471 nan 8.150 nan 0.000 0.529 22 G N 0.053 108.863 108.800 0.015 0.000 2.176 22 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 22 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 22 G C 0.149 175.070 174.900 0.035 0.000 0.979 22 G CA 0.307 45.418 45.100 0.018 0.000 0.641 22 G HN 0.276 nan 8.290 nan 0.000 0.530 23 K N 0.908 121.348 120.400 0.068 0.000 3.001 23 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 23 K C 0.810 177.493 176.600 0.137 0.000 1.290 23 K CA -0.992 55.397 56.287 0.171 0.000 1.252 23 K CB 0.095 32.792 32.500 0.328 0.000 1.656 23 K HN 0.626 nan 8.250 nan 0.000 0.351 24 L N 2.185 123.426 121.223 0.030 0.000 2.878 24 L HA -0.050 4.290 4.340 -0.000 0.000 0.285 24 L C -2.417 174.426 176.870 -0.044 0.000 1.090 24 L CA -0.646 54.156 54.840 -0.063 0.000 1.030 24 L CB -0.588 41.358 42.059 -0.189 0.000 1.431 24 L HN 0.123 nan 8.230 nan 0.000 0.456 25 P HA 0.528 nan 4.420 nan 0.000 0.271 25 P C -0.031 177.088 177.300 -0.302 0.000 1.244 25 P CA -0.088 62.993 63.100 -0.032 0.000 0.793 25 P CB 0.901 32.617 31.700 0.026 0.000 0.984 26 G N -1.702 106.866 108.800 -0.386 0.000 2.428 26 G HA2 0.490 4.450 3.960 -0.000 0.000 0.304 26 G HA3 0.490 4.450 3.960 -0.000 0.000 0.304 26 G C -2.066 172.597 174.900 -0.394 0.000 1.303 26 G CA -0.309 44.267 45.100 -0.874 0.000 0.825 26 G HN 0.553 nan 8.290 nan 0.000 0.484 27 V N -0.079 119.633 119.914 -0.336 0.000 2.969 27 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 27 V C -1.481 174.534 176.094 -0.132 0.000 1.192 27 V CA -0.757 61.520 62.300 -0.038 0.000 0.962 27 V CB 2.051 33.985 31.823 0.186 0.000 1.045 27 V HN 1.220 nan 8.190 nan 0.000 0.428 28 M N 7.103 126.709 119.600 0.010 0.000 2.311 28 M HA 0.854 5.334 4.480 -0.000 0.000 0.325 28 M C -1.015 175.297 176.300 0.020 0.000 1.061 28 M CA -0.565 54.723 55.300 -0.020 0.000 0.957 28 M CB 1.268 34.002 32.600 0.224 0.000 1.646 28 M HN 0.573 nan 8.290 nan 0.000 0.434 29 Y N -0.491 119.932 120.300 0.206 0.000 2.644 29 Y HA 0.925 5.475 4.550 -0.000 0.000 0.338 29 Y C -1.133 174.955 175.900 0.313 0.000 1.119 29 Y CA -1.805 56.395 58.100 0.166 0.000 1.060 29 Y CB 1.376 39.863 38.460 0.045 0.000 1.294 29 Y HN 0.962 nan 8.280 nan 0.000 0.472 30 N N 0.309 119.311 118.700 0.504 0.000 5.094 30 N HA 0.064 4.803 4.740 -0.000 0.000 0.159 30 N C 0.069 175.719 175.510 0.233 0.000 1.016 30 N CA -0.365 53.047 53.050 0.604 0.000 1.158 30 N CB 0.896 39.714 38.487 0.551 0.000 1.540 30 N HN 0.971 nan 8.380 nan 0.000 0.969 31 R N 1.197 121.771 120.500 0.123 0.000 2.459 31 R HA -0.398 3.942 4.340 -0.000 0.000 0.216 31 R C 0.653 176.941 176.300 -0.021 0.000 0.939 31 R CA 2.603 58.676 56.100 -0.045 0.000 0.742 31 R CB -1.631 28.554 30.300 -0.192 0.000 0.901 31 R HN 0.716 nan 8.270 nan 0.000 0.382 32 H N 0.621 119.768 119.070 0.127 0.000 2.256 32 H HA 0.146 4.702 4.556 -0.000 0.000 0.301 32 H C 1.156 176.540 175.328 0.095 0.000 1.062 32 H CA 1.371 57.475 56.048 0.093 0.000 1.283 32 H CB -0.533 29.277 29.762 0.081 0.000 1.379 32 H HN 0.251 nan 8.280 nan 0.000 0.493 33 L N 0.412 121.783 121.223 0.247 0.000 2.256 33 L HA 0.390 4.730 4.340 -0.000 0.000 0.261 33 L C -0.495 176.486 176.870 0.186 0.000 1.022 33 L CA -0.677 54.269 54.840 0.176 0.000 0.828 33 L CB 1.970 44.120 42.059 0.151 0.000 1.374 33 L HN 0.367 nan 8.230 nan 0.000 0.436 34 N N 1.393 120.186 118.700 0.154 0.000 2.635 34 N HA 0.399 5.139 4.740 -0.000 0.000 0.260 34 N C -1.897 173.682 175.510 0.116 0.000 1.078 34 N CA -0.552 52.611 53.050 0.188 0.000 1.012 34 N CB 1.750 40.369 38.487 0.219 0.000 1.677 34 N HN 0.494 nan 8.380 nan 0.000 0.514 35 R N 1.173 121.735 120.500 0.104 0.000 2.734 35 R HA 0.336 4.676 4.340 -0.000 0.000 0.271 35 R C -0.870 175.459 176.300 0.049 0.000 1.021 35 R CA -0.548 55.569 56.100 0.029 0.000 0.893 35 R CB 1.233 31.479 30.300 -0.090 0.000 1.244 35 R HN 0.747 nan 8.270 nan 0.000 0.464 36 K N 0.671 121.085 120.400 0.023 0.000 2.267 36 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 36 K C 0.820 177.471 176.600 0.085 0.000 1.078 36 K CA -0.657 55.667 56.287 0.062 0.000 0.903 36 K CB 0.927 33.466 32.500 0.065 0.000 1.111 36 K HN 0.364 nan 8.250 nan 0.000 0.475 37 V N 1.093 121.090 119.914 0.139 0.000 4.635 37 V HA 0.459 4.579 4.120 -0.000 0.000 0.272 37 V C -0.383 175.905 176.094 0.325 0.000 1.265 37 V CA -0.284 62.163 62.300 0.245 0.000 0.747 37 V CB -0.272 31.726 31.823 0.292 0.000 1.246 37 V HN 1.013 nan 8.190 nan 0.000 0.404 38 Y N -0.144 120.251 120.300 0.158 0.000 3.086 38 Y HA 0.442 4.992 4.550 -0.000 0.000 0.230 38 Y C -0.511 175.454 175.900 0.109 0.000 0.806 38 Y CA -0.661 57.489 58.100 0.083 0.000 1.239 38 Y CB -1.368 37.127 38.460 0.057 0.000 1.130 38 Y HN 0.842 nan 8.280 nan 0.000 0.508 39 V N -1.068 118.905 119.914 0.098 0.000 4.161 39 V HA 0.204 4.324 4.120 -0.000 0.000 0.273 39 V C 0.234 176.309 176.094 -0.031 0.000 0.891 39 V CA 1.031 63.386 62.300 0.092 0.000 0.901 39 V CB 0.385 32.440 31.823 0.388 0.000 1.177 39 V HN 0.723 nan 8.190 nan 0.000 0.420 40 D N -2.381 118.075 120.400 0.092 0.000 2.732 40 D HA 0.372 5.012 4.640 -0.000 0.000 0.229 40 D C 0.506 176.881 176.300 0.126 0.000 1.152 40 D CA -0.545 53.487 54.000 0.053 0.000 0.854 40 D CB 2.320 43.137 40.800 0.028 0.000 1.590 40 D HN 0.515 nan 8.370 nan 0.000 0.468 41 L N 2.209 123.471 121.223 0.065 0.000 1.961 41 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 41 L C 2.592 179.527 176.870 0.109 0.000 1.075 41 L CA 0.934 55.810 54.840 0.061 0.000 0.749 41 L CB -0.414 41.653 42.059 0.012 0.000 0.890 41 L HN 0.378 nan 8.230 nan 0.000 0.433 42 V N -0.002 119.958 119.914 0.077 0.000 2.317 42 V HA -0.366 3.754 4.120 -0.000 0.000 0.251 42 V C 2.300 178.456 176.094 0.102 0.000 1.065 42 V CA 2.321 64.667 62.300 0.077 0.000 1.049 42 V CB -0.229 31.627 31.823 0.055 0.000 0.651 42 V HN 0.516 nan 8.190 nan 0.000 0.450 43 E N -1.022 119.245 120.200 0.110 0.000 2.016 43 E HA -0.162 4.187 4.350 -0.000 0.000 0.190 43 E C 2.013 178.704 176.600 0.151 0.000 0.985 43 E CA 1.465 57.932 56.400 0.111 0.000 0.802 43 E CB -0.355 29.403 29.700 0.097 0.000 0.762 43 E HN 0.677 nan 8.360 nan 0.000 0.448 44 F N 2.592 122.578 119.950 0.060 0.000 2.027 44 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 44 F C 2.031 177.896 175.800 0.107 0.000 1.129 44 F CA 2.186 60.240 58.000 0.091 0.000 1.195 44 F CB -0.481 38.560 39.000 0.068 0.000 0.960 44 F HN -0.035 nan 8.300 nan 0.000 0.485 45 D N 0.290 120.969 120.400 0.466 0.000 2.205 45 D HA -0.298 4.342 4.640 -0.000 0.000 0.190 45 D C 2.302 178.723 176.300 0.201 0.000 1.002 45 D CA 2.187 56.384 54.000 0.328 0.000 0.848 45 D CB -0.538 40.376 40.800 0.190 0.000 0.975 45 D HN 0.328 nan 8.370 nan 0.000 0.449 46 K N -0.256 120.224 120.400 0.134 0.000 2.071 46 K HA -0.234 4.086 4.320 -0.000 0.000 0.217 46 K C 2.109 178.738 176.600 0.047 0.000 1.054 46 K CA 2.058 58.396 56.287 0.086 0.000 0.937 46 K CB -0.385 32.159 32.500 0.074 0.000 0.719 46 K HN 0.068 nan 8.250 nan 0.000 0.454 47 V N 0.469 120.386 119.914 0.004 0.000 2.220 47 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 47 V C 2.097 178.058 176.094 -0.222 0.000 1.049 47 V CA 2.170 64.406 62.300 -0.106 0.000 1.003 47 V CB -0.643 31.071 31.823 -0.182 0.000 0.634 47 V HN 0.365 nan 8.190 nan 0.000 0.444 48 F N 0.954 120.690 119.950 -0.357 0.000 2.250 48 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 48 F C 2.456 178.172 175.800 -0.140 0.000 1.077 48 F CA 1.269 59.084 58.000 -0.309 0.000 1.348 48 F CB -0.181 38.673 39.000 -0.244 0.000 1.040 48 F HN -0.021 nan 8.300 nan 0.000 0.509 49 R N 0.312 120.891 120.500 0.132 0.000 2.249 49 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 49 R C 1.569 177.869 176.300 -0.001 0.000 1.121 49 R CA 1.379 57.547 56.100 0.112 0.000 0.997 49 R CB -0.648 29.717 30.300 0.108 0.000 0.867 49 R HN 0.518 nan 8.270 nan 0.000 0.465 50 Q N -2.206 117.527 119.800 -0.111 0.000 2.404 50 Q HA 0.296 4.636 4.340 -0.000 0.000 0.262 50 Q C 1.767 177.630 176.000 -0.228 0.000 0.846 50 Q CA 0.400 56.165 55.803 -0.064 0.000 0.978 50 Q CB 0.288 29.059 28.738 0.055 0.000 1.156 50 Q HN 0.173 nan 8.270 nan 0.000 0.548 51 A N 1.086 123.512 122.820 -0.657 0.000 1.825 51 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 51 A C 1.375 178.500 177.584 -0.764 0.000 1.206 51 A CA 1.543 53.024 52.037 -0.926 0.000 0.609 51 A CB -0.603 17.768 19.000 -1.049 0.000 0.851 51 A HN 0.264 nan 8.150 nan 0.000 0.445 52 S N -1.921 112.979 115.700 -1.334 0.000 4.142 52 S HA -0.289 4.181 4.470 -0.000 0.000 0.624 52 S C 0.679 174.558 174.600 -1.202 0.000 1.892 52 S CA 2.405 59.549 58.200 -1.760 0.000 4.236 52 S CB -1.804 60.848 63.200 -0.913 0.000 0.204 52 S HN 1.950 nan 8.310 nan 0.000 0.486 53 I N -0.434 119.589 120.570 -0.912 0.000 4.219 53 I HA 0.514 4.684 4.170 -0.000 0.000 0.329 53 I C 0.885 176.787 176.117 -0.359 0.000 1.427 53 I CA -0.125 60.929 61.300 -0.410 0.000 1.151 53 I CB 0.421 38.339 38.000 -0.136 0.000 1.369 53 I HN 0.528 nan 8.210 nan 0.000 0.521 54 H N 0.091 119.036 119.070 -0.207 0.000 2.315 54 H HA 0.352 4.908 4.556 -0.000 0.000 0.318 54 H C 0.156 175.365 175.328 -0.198 0.000 1.068 54 H CA 0.525 56.424 56.048 -0.249 0.000 1.465 54 H CB -0.607 28.851 29.762 -0.507 0.000 1.475 54 H HN 0.331 nan 8.280 nan 0.000 0.597 55 H N 2.051 121.205 119.070 0.140 0.000 2.742 55 H HA 0.154 4.710 4.556 -0.000 0.000 0.302 55 H C 0.314 175.719 175.328 0.128 0.000 1.069 55 H CA -0.391 55.765 56.048 0.179 0.000 1.446 55 H CB 0.706 30.689 29.762 0.369 0.000 1.462 55 H HN -0.070 nan 8.280 nan 0.000 0.499 56 V N 5.608 125.658 119.914 0.228 0.000 2.694 56 V HA -0.089 4.031 4.120 -0.000 0.000 0.306 56 V C 1.123 177.315 176.094 0.164 0.000 1.054 56 V CA 0.572 62.950 62.300 0.129 0.000 1.161 56 V CB -0.032 31.837 31.823 0.077 0.000 0.916 56 V HN 0.570 nan 8.190 nan 0.000 0.490 57 I N 4.382 124.971 120.570 0.031 0.000 2.493 57 I HA 0.458 4.628 4.170 -0.000 0.000 0.298 57 I C -0.545 175.525 176.117 -0.078 0.000 0.998 57 I CA -0.789 60.504 61.300 -0.013 0.000 1.137 57 I CB 2.091 39.989 38.000 -0.170 0.000 1.310 57 I HN 0.267 nan 8.210 nan 0.000 0.445 58 V N 6.547 126.424 119.914 -0.062 0.000 2.357 58 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 58 V C -0.069 175.955 176.094 -0.116 0.000 1.018 58 V CA -0.636 61.614 62.300 -0.083 0.000 0.841 58 V CB 1.260 33.056 31.823 -0.044 0.000 0.991 58 V HN 0.433 nan 8.190 nan 0.000 0.437 59 L N 4.432 125.561 121.223 -0.156 0.000 2.261 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 59 L C 0.392 177.219 176.870 -0.072 0.000 1.059 59 L CA -0.154 54.600 54.840 -0.143 0.000 0.816 59 L CB 0.385 42.321 42.059 -0.206 0.000 1.191 59 L HN 0.624 nan 8.230 nan 0.000 0.431 60 E N 4.962 125.122 120.200 -0.066 0.000 1.963 60 E HA 0.314 4.664 4.350 -0.000 0.000 0.274 60 E C -0.463 176.075 176.600 -0.102 0.000 1.061 60 E CA -0.398 55.959 56.400 -0.071 0.000 0.847 60 E CB 0.914 30.571 29.700 -0.072 0.000 1.083 60 E HN 0.495 nan 8.360 nan 0.000 0.402 61 L N 3.870 125.042 121.223 -0.085 0.000 2.476 61 L HA 0.080 4.420 4.340 -0.000 0.000 0.264 61 L C -1.458 175.269 176.870 -0.238 0.000 1.224 61 L CA -1.441 53.316 54.840 -0.138 0.000 0.821 61 L CB 0.025 42.032 42.059 -0.087 0.000 1.101 61 L HN 0.300 nan 8.230 nan 0.000 0.488 62 P HA -0.033 nan 4.420 nan 0.000 0.247 62 P C -0.220 176.937 177.300 -0.238 0.000 1.225 62 P CA 0.789 63.697 63.100 -0.319 0.000 0.768 62 P CB 0.154 31.635 31.700 -0.366 0.000 1.020 63 D N -1.522 118.733 120.400 -0.243 0.000 2.501 63 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 63 D C 1.581 177.811 176.300 -0.117 0.000 1.198 63 D CA 0.307 54.194 54.000 -0.188 0.000 0.830 63 D CB 0.503 41.153 40.800 -0.251 0.000 1.014 63 D HN 0.083 nan 8.370 nan 0.000 0.496 64 G N 2.372 111.106 108.800 -0.111 0.000 5.155 64 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.239 64 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.239 64 G C 0.361 175.228 174.900 -0.056 0.000 1.409 64 G CA -0.117 44.937 45.100 -0.075 0.000 0.927 64 G HN 0.408 nan 8.290 nan 0.000 0.710 65 Q N 2.208 121.986 119.800 -0.036 0.000 4.045 65 Q HA 0.207 4.547 4.340 -0.000 0.000 0.383 65 Q C 0.367 176.362 176.000 -0.009 0.000 1.120 65 Q CA 0.488 56.285 55.803 -0.009 0.000 1.322 65 Q CB -0.568 28.184 28.738 0.024 0.000 1.024 65 Q HN 0.538 nan 8.270 nan 0.000 0.463 66 S N 1.852 117.540 115.700 -0.021 0.000 2.576 66 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 66 S C -0.063 174.525 174.600 -0.019 0.000 1.339 66 S CA -0.575 57.608 58.200 -0.029 0.000 1.039 66 S CB 0.665 63.844 63.200 -0.035 0.000 0.902 66 S HN 0.344 nan 8.310 nan 0.000 0.516 67 L N 3.603 124.807 121.223 -0.032 0.000 2.362 67 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 67 L C -2.127 174.716 176.870 -0.044 0.000 1.002 67 L CA -1.901 52.924 54.840 -0.026 0.000 0.818 67 L CB 1.965 44.020 42.059 -0.007 0.000 1.298 67 L HN 0.379 nan 8.230 nan 0.000 0.420 68 P HA 0.078 nan 4.420 nan 0.000 0.235 68 P C -0.631 176.647 177.300 -0.036 0.000 1.765 68 P CA -0.188 62.893 63.100 -0.032 0.000 1.034 68 P CB -0.545 31.138 31.700 -0.028 0.000 1.984 69 T N -0.276 114.246 114.554 -0.055 0.000 2.943 69 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 69 T C -0.290 174.411 174.700 0.001 0.000 1.015 69 T CA -0.931 61.147 62.100 -0.036 0.000 1.042 69 T CB 1.760 70.536 68.868 -0.153 0.000 1.055 69 T HN 0.092 nan 8.240 nan 0.000 0.500 70 L N 1.099 122.393 121.223 0.119 0.000 2.466 70 L HA 0.473 4.813 4.340 -0.000 0.000 0.258 70 L C -0.789 176.280 176.870 0.332 0.000 0.973 70 L CA -1.442 53.497 54.840 0.165 0.000 0.826 70 L CB 2.715 44.854 42.059 0.133 0.000 1.372 70 L HN 0.538 nan 8.230 nan 0.000 0.409 71 V N 4.254 124.372 119.914 0.341 0.000 2.421 71 V HA 0.135 4.255 4.120 -0.000 0.000 0.271 71 V C 1.076 177.328 176.094 0.264 0.000 1.031 71 V CA 0.013 62.550 62.300 0.395 0.000 1.032 71 V CB 0.743 32.896 31.823 0.549 0.000 1.009 71 V HN 0.697 nan 8.190 nan 0.000 0.477 72 R N 2.916 123.537 120.500 0.202 0.000 2.052 72 R HA 0.120 4.460 4.340 -0.000 0.000 0.224 72 R C 0.865 177.258 176.300 0.155 0.000 1.149 72 R CA 0.865 57.081 56.100 0.193 0.000 0.962 72 R CB 0.106 30.513 30.300 0.179 0.000 0.856 72 R HN 0.793 nan 8.270 nan 0.000 0.433 73 Q N 0.044 119.911 119.800 0.111 0.000 2.413 73 Q HA 0.525 4.865 4.340 -0.000 0.000 0.276 73 Q C -1.688 174.326 176.000 0.024 0.000 1.099 73 Q CA -0.617 55.235 55.803 0.082 0.000 0.814 73 Q CB 2.488 31.287 28.738 0.103 0.000 1.379 73 Q HN -0.097 nan 8.270 nan 0.000 0.436 74 V N 2.736 122.650 119.914 0.001 0.000 2.932 74 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 74 V C -1.300 174.759 176.094 -0.058 0.000 1.147 74 V CA -1.047 61.214 62.300 -0.066 0.000 0.951 74 V CB 2.420 34.165 31.823 -0.130 0.000 1.031 74 V HN 0.836 nan 8.190 nan 0.000 0.426 75 N N 3.546 122.204 118.700 -0.070 0.000 2.314 75 N HA 0.707 5.447 4.740 -0.000 0.000 0.294 75 N C -1.115 174.342 175.510 -0.087 0.000 1.029 75 N CA -0.401 52.610 53.050 -0.065 0.000 0.845 75 N CB 2.683 41.137 38.487 -0.056 0.000 1.321 75 N HN 0.534 nan 8.380 nan 0.000 0.481 76 L N 0.489 121.667 121.223 -0.075 0.000 2.344 76 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 76 L C 0.287 177.122 176.870 -0.059 0.000 1.035 76 L CA -0.979 53.817 54.840 -0.075 0.000 0.807 76 L CB 1.237 43.258 42.059 -0.063 0.000 1.237 76 L HN 0.484 nan 8.230 nan 0.000 0.442 77 D N 1.754 122.121 120.400 -0.055 0.000 2.338 77 D HA 0.016 4.656 4.640 -0.000 0.000 0.255 77 D C 0.900 177.178 176.300 -0.037 0.000 1.237 77 D CA -0.149 53.824 54.000 -0.045 0.000 0.883 77 D CB 0.895 41.670 40.800 -0.042 0.000 1.087 77 D HN 0.230 nan 8.370 nan 0.000 0.485 78 K N 2.986 123.365 120.400 -0.034 0.000 2.144 78 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 78 K C 0.567 177.153 176.600 -0.024 0.000 1.047 78 K CA 1.226 57.496 56.287 -0.029 0.000 0.927 78 K CB -0.491 31.992 32.500 -0.027 0.000 0.716 78 K HN 0.632 nan 8.250 nan 0.000 0.454 79 R N 0.657 121.142 120.500 -0.024 0.000 2.278 79 R HA 0.357 4.697 4.340 -0.000 0.000 0.322 79 R C -0.353 175.936 176.300 -0.019 0.000 1.058 79 R CA -0.517 55.571 56.100 -0.020 0.000 0.991 79 R CB 0.897 31.186 30.300 -0.018 0.000 1.140 79 R HN -0.125 nan 8.270 nan 0.000 0.518 80 R N 2.326 122.816 120.500 -0.018 0.000 3.480 80 R HA -0.151 4.189 4.340 -0.000 0.000 0.345 80 R C 0.193 176.481 176.300 -0.020 0.000 1.106 80 R CA 0.944 57.034 56.100 -0.016 0.000 0.845 80 R CB -2.022 28.269 30.300 -0.015 0.000 1.556 80 R HN 1.172 nan 8.270 nan 0.000 0.476 81 R N -0.163 120.323 120.500 -0.023 0.000 3.614 81 R HA -0.330 4.010 4.340 -0.000 0.000 0.542 81 R C -0.004 176.271 176.300 -0.041 0.000 0.241 81 R CA 1.586 57.668 56.100 -0.030 0.000 1.684 81 R CB -0.871 29.417 30.300 -0.021 0.000 0.889 81 R HN 0.492 nan 8.270 nan 0.000 0.611 82 R N 1.076 121.550 120.500 -0.044 0.000 1.270 82 R HA -0.104 4.236 4.340 -0.000 0.000 0.409 82 R C -2.355 173.889 176.300 -0.093 0.000 1.343 82 R CA 0.515 56.579 56.100 -0.060 0.000 1.285 82 R CB -0.444 29.829 30.300 -0.045 0.000 3.625 82 R HN 0.686 nan 8.270 nan 0.000 0.485 83 P HA -0.067 nan 4.420 nan 0.000 0.268 83 P C -0.429 176.775 177.300 -0.159 0.000 1.208 83 P CA 0.625 63.603 63.100 -0.203 0.000 0.777 83 P CB 0.515 32.003 31.700 -0.353 0.000 0.875 84 E N -0.192 119.924 120.200 -0.139 0.000 2.603 84 E HA 0.111 4.461 4.350 -0.000 0.000 0.224 84 E C 0.165 176.752 176.600 -0.022 0.000 0.896 84 E CA -0.304 56.049 56.400 -0.078 0.000 1.224 84 E CB 0.480 30.148 29.700 -0.053 0.000 1.206 84 E HN 0.554 nan 8.360 nan 0.000 0.576 85 H N 0.077 119.014 119.070 -0.221 0.000 3.093 85 H HA 0.285 4.841 4.556 -0.000 0.000 0.312 85 H C -1.876 173.266 175.328 -0.310 0.000 1.213 85 H CA -0.480 55.436 56.048 -0.221 0.000 1.366 85 H CB 1.834 31.509 29.762 -0.144 0.000 1.998 85 H HN -0.013 nan 8.280 nan 0.000 0.522 86 V N 3.269 122.679 119.914 -0.840 0.000 2.769 86 V HA 0.437 4.557 4.120 -0.000 0.000 0.312 86 V C -0.443 175.180 176.094 -0.786 0.000 1.058 86 V CA -0.742 61.103 62.300 -0.759 0.000 0.952 86 V CB 1.927 33.226 31.823 -0.873 0.000 1.019 86 V HN 0.693 nan 8.190 nan 0.000 0.445 87 D N 1.578 121.582 120.400 -0.660 0.000 2.757 87 D HA 0.640 5.280 4.640 -0.000 0.000 0.249 87 D C -1.264 174.674 176.300 -0.604 0.000 1.168 87 D CA 0.033 53.715 54.000 -0.530 0.000 0.870 87 D CB 1.726 42.460 40.800 -0.111 0.000 1.411 87 D HN 0.395 nan 8.370 nan 0.000 0.525 88 F N 1.747 121.521 119.950 -0.294 0.000 2.493 88 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 88 F C -0.255 175.441 175.800 -0.174 0.000 1.126 88 F CA -1.200 56.715 58.000 -0.140 0.000 0.937 88 F CB 1.603 40.581 39.000 -0.037 0.000 1.146 88 F HN 0.216 nan 8.300 nan 0.000 0.442 89 F N 4.747 124.720 119.950 0.038 0.000 2.335 89 F HA 0.424 4.951 4.527 -0.000 0.000 0.365 89 F C -0.309 175.534 175.800 0.072 0.000 1.122 89 F CA -0.992 57.032 58.000 0.041 0.000 1.151 89 F CB 0.636 39.704 39.000 0.113 0.000 1.282 89 F HN 0.079 nan 8.300 nan 0.000 0.513 90 V N 7.726 127.821 119.914 0.302 0.000 2.397 90 V HA -0.023 4.097 4.120 -0.000 0.000 0.262 90 V C 0.493 176.532 176.094 -0.092 0.000 1.047 90 V CA -0.165 62.189 62.300 0.091 0.000 1.003 90 V CB 0.143 32.044 31.823 0.130 0.000 1.037 90 V HN 0.589 nan 8.190 nan 0.000 0.480 91 L N 4.057 125.159 121.223 -0.202 0.000 2.482 91 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 91 L C 1.432 178.229 176.870 -0.121 0.000 1.228 91 L CA 0.698 55.362 54.840 -0.293 0.000 0.827 91 L CB 0.277 42.210 42.059 -0.209 0.000 1.099 91 L HN 0.617 nan 8.230 nan 0.000 0.494 92 S N -0.711 114.932 115.700 -0.095 0.000 2.691 92 S HA 0.056 4.526 4.470 -0.000 0.000 0.241 92 S C 0.223 174.827 174.600 0.006 0.000 1.077 92 S CA 0.509 58.724 58.200 0.024 0.000 0.900 92 S CB 0.291 63.578 63.200 0.146 0.000 0.805 92 S HN 1.006 nan 8.310 nan 0.000 0.529 93 D N -1.268 119.121 120.400 -0.018 0.000 3.984 93 D HA -0.088 4.552 4.640 -0.000 0.000 0.388 93 D C -0.239 176.050 176.300 -0.019 0.000 0.442 93 D CA -0.062 53.928 54.000 -0.016 0.000 0.810 93 D CB -1.056 39.745 40.800 0.002 0.000 1.561 93 D HN 0.153 nan 8.370 nan 0.000 0.174 94 E N 1.697 121.887 120.200 -0.017 0.000 2.504 94 E HA 0.109 4.459 4.350 -0.000 0.000 0.266 94 E C -1.702 174.882 176.600 -0.027 0.000 1.239 94 E CA -0.225 56.167 56.400 -0.013 0.000 1.064 94 E CB -0.093 29.599 29.700 -0.014 0.000 0.996 94 E HN 0.232 nan 8.360 nan 0.000 0.479 95 P HA 0.107 nan 4.420 nan 0.000 0.221 95 P C 0.511 177.804 177.300 -0.011 0.000 1.854 95 P CA -0.057 63.034 63.100 -0.015 0.000 0.985 95 P CB 0.185 31.881 31.700 -0.006 0.000 1.711 96 V N 1.195 121.094 119.914 -0.024 0.000 4.096 96 V HA -0.052 4.068 4.120 -0.000 0.000 0.290 96 V C 0.647 176.750 176.094 0.014 0.000 1.025 96 V CA 0.777 63.078 62.300 0.001 0.000 1.064 96 V CB 0.247 32.025 31.823 -0.075 0.000 1.187 96 V HN 0.282 nan 8.190 nan 0.000 0.462 97 E N 0.561 120.794 120.200 0.055 0.000 2.392 97 E HA 0.765 5.115 4.350 -0.000 0.000 0.269 97 E C -0.655 175.952 176.600 0.012 0.000 0.924 97 E CA -0.511 55.894 56.400 0.009 0.000 0.784 97 E CB 2.081 31.779 29.700 -0.002 0.000 1.292 97 E HN 0.744 nan 8.360 nan 0.000 0.447 98 M N -1.375 118.161 119.600 -0.106 0.000 3.231 98 M HA 0.400 4.880 4.480 -0.000 0.000 0.282 98 M C -1.956 174.164 176.300 -0.300 0.000 1.126 98 M CA -0.905 54.334 55.300 -0.102 0.000 0.820 98 M CB 1.140 33.776 32.600 0.059 0.000 1.624 98 M HN 0.409 nan 8.290 nan 0.000 0.535 99 Y N 1.338 121.721 120.300 0.137 0.000 2.331 99 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 99 Y C -0.102 175.880 175.900 0.136 0.000 0.976 99 Y CA -0.730 57.459 58.100 0.148 0.000 1.137 99 Y CB 1.785 40.366 38.460 0.202 0.000 1.172 99 Y HN 0.522 nan 8.280 nan 0.000 0.478 100 V N 2.847 122.836 119.914 0.124 0.000 2.370 100 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 100 V C -2.753 173.304 176.094 -0.061 0.000 1.023 100 V CA -3.158 59.150 62.300 0.013 0.000 0.857 100 V CB 1.212 33.029 31.823 -0.010 0.000 0.985 100 V HN 0.475 nan 8.190 nan 0.000 0.443 101 P HA 0.175 nan 4.420 nan 0.000 0.271 101 P C -0.694 176.567 177.300 -0.065 0.000 1.228 101 P CA 0.241 63.228 63.100 -0.187 0.000 0.797 101 P CB 0.244 31.852 31.700 -0.155 0.000 0.914 102 L N 0.400 121.576 121.223 -0.078 0.000 2.563 102 L HA 0.356 4.696 4.340 -0.000 0.000 0.259 102 L C 0.196 176.870 176.870 -0.327 0.000 1.034 102 L CA -0.505 54.202 54.840 -0.221 0.000 0.899 102 L CB 1.131 42.967 42.059 -0.372 0.000 1.159 102 L HN 0.238 nan 8.230 nan 0.000 0.456 103 R N 1.660 122.096 120.500 -0.107 0.000 2.458 103 R HA 0.258 4.598 4.340 -0.000 0.000 0.303 103 R C -0.915 175.267 176.300 -0.196 0.000 1.013 103 R CA 0.241 56.291 56.100 -0.085 0.000 1.026 103 R CB 0.432 30.701 30.300 -0.051 0.000 0.948 103 R HN 0.204 nan 8.270 nan 0.000 0.417 104 F N 2.469 122.442 119.950 0.040 0.000 2.408 104 F HA 0.318 4.845 4.527 -0.000 0.000 0.344 104 F C 0.357 176.171 175.800 0.023 0.000 1.112 104 F CA -0.434 57.588 58.000 0.037 0.000 1.096 104 F CB 1.576 40.597 39.000 0.035 0.000 1.129 104 F HN 0.122 nan 8.300 nan 0.000 0.486 105 V N 3.402 123.440 119.914 0.207 0.000 2.735 105 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 105 V C -0.388 175.774 176.094 0.115 0.000 1.061 105 V CA 0.142 62.515 62.300 0.121 0.000 0.913 105 V CB 1.244 33.109 31.823 0.071 0.000 1.005 105 V HN 1.048 nan 8.190 nan 0.000 0.428 106 G N 3.491 112.338 108.800 0.078 0.000 2.334 106 G HA2 0.403 4.363 3.960 -0.000 0.000 0.566 106 G HA3 0.403 4.363 3.960 -0.000 0.000 0.566 106 G C -0.459 174.466 174.900 0.043 0.000 1.413 106 G CA -0.024 45.111 45.100 0.059 0.000 0.993 106 G HN 1.946 nan 8.290 nan 0.000 0.642 107 T N -0.718 113.854 114.554 0.030 0.000 3.233 107 T HA 0.671 5.021 4.350 -0.000 0.000 0.324 107 T C -1.462 173.247 174.700 0.014 0.000 0.992 107 T CA -0.060 62.051 62.100 0.019 0.000 1.414 107 T CB 2.364 71.242 68.868 0.016 0.000 0.935 107 T HN 0.604 nan 8.240 nan 0.000 0.544 108 P HA 0.276 nan 4.420 nan 0.000 0.239 108 P C 1.639 178.942 177.300 0.005 0.000 1.215 108 P CA 0.600 63.706 63.100 0.009 0.000 0.654 108 P CB -0.114 31.592 31.700 0.009 0.000 1.146 109 A N -0.325 122.497 122.820 0.002 0.000 2.125 109 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 109 A C 2.386 179.970 177.584 -0.000 0.000 1.156 109 A CA 1.915 53.953 52.037 0.001 0.000 0.671 109 A CB -1.908 17.092 19.000 -0.000 0.000 0.794 109 A HN 0.488 nan 8.150 nan 0.000 0.459 110 G N -0.179 108.620 108.800 -0.001 0.000 2.721 110 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 110 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 110 G C 1.076 175.976 174.900 0.000 0.000 1.265 110 G CA 1.136 46.235 45.100 -0.002 0.000 0.796 110 G HN 0.834 nan 8.290 nan 0.000 0.620 111 V N 0.312 120.227 119.914 0.002 0.000 3.178 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 111 V C 1.633 177.729 176.094 0.002 0.000 1.107 111 V CA 1.327 63.629 62.300 0.003 0.000 1.195 111 V CB 0.987 32.812 31.823 0.004 0.000 0.993 111 V HN 0.935 nan 8.190 nan 0.000 0.493 112 R N 2.581 123.082 120.500 0.002 0.000 1.804 112 R HA -0.302 4.038 4.340 -0.000 0.000 0.082 112 R C 1.546 177.847 176.300 0.001 0.000 0.945 112 R CA 3.404 59.505 56.100 0.002 0.000 1.841 112 R CB -2.055 28.247 30.300 0.002 0.000 0.352 112 R HN 1.425 nan 8.270 nan 0.000 0.703 113 A N -1.852 120.969 122.820 0.001 0.000 1.873 113 A HA 0.228 4.548 4.320 -0.000 0.000 0.211 113 A C 1.918 179.501 177.584 -0.000 0.000 1.218 113 A CA 3.210 55.247 52.037 0.001 0.000 0.659 113 A CB -1.128 17.872 19.000 0.001 0.000 0.853 113 A HN 1.629 nan 8.150 nan 0.000 0.466 114 G N -3.539 105.260 108.800 -0.001 0.000 3.259 114 G HA2 0.258 4.218 3.960 -0.000 0.000 0.217 114 G HA3 0.258 4.218 3.960 -0.000 0.000 0.217 114 G C 0.809 175.706 174.900 -0.005 0.000 0.993 114 G CA 0.183 45.282 45.100 -0.003 0.000 0.836 114 G HN 1.527 nan 8.290 nan 0.000 0.514 115 G N 0.982 109.779 108.800 -0.005 0.000 2.109 115 G HA2 0.443 4.403 3.960 -0.000 0.000 0.249 115 G HA3 0.443 4.403 3.960 -0.000 0.000 0.249 115 G C 0.290 175.182 174.900 -0.013 0.000 1.126 115 G CA 0.915 46.010 45.100 -0.008 0.000 0.923 115 G HN 0.993 nan 8.290 nan 0.000 0.439 116 V N 3.960 123.864 119.914 -0.018 0.000 2.837 116 V HA 0.384 4.504 4.120 -0.000 0.000 0.310 116 V C 0.584 176.653 176.094 -0.041 0.000 1.059 116 V CA -1.036 61.248 62.300 -0.026 0.000 1.004 116 V CB 1.607 33.416 31.823 -0.023 0.000 1.045 116 V HN 0.699 nan 8.190 nan 0.000 0.465 117 L N 2.180 123.367 121.223 -0.061 0.000 2.436 117 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 117 L C 0.302 177.104 176.870 -0.112 0.000 1.168 117 L CA 0.642 55.419 54.840 -0.105 0.000 0.815 117 L CB 0.790 42.754 42.059 -0.159 0.000 1.109 117 L HN 0.848 nan 8.230 nan 0.000 0.462 118 Q N 2.679 122.398 119.800 -0.134 0.000 3.122 118 Q HA 0.177 4.517 4.340 -0.000 0.000 0.282 118 Q C -0.739 175.171 176.000 -0.150 0.000 0.947 118 Q CA -0.363 55.375 55.803 -0.109 0.000 0.812 118 Q CB 0.415 29.116 28.738 -0.061 0.000 1.333 118 Q HN 0.715 nan 8.270 nan 0.000 0.430 119 E N 3.090 123.146 120.200 -0.239 0.000 2.251 119 E HA -0.120 4.230 4.350 -0.000 0.000 0.254 119 E C 0.648 177.217 176.600 -0.051 0.000 1.191 119 E CA -0.132 56.096 56.400 -0.286 0.000 1.026 119 E CB 0.013 29.559 29.700 -0.258 0.000 1.095 119 E HN 0.557 nan 8.360 nan 0.000 0.446 120 I N 1.224 121.796 120.570 0.003 0.000 2.623 120 I HA -0.208 3.962 4.170 -0.000 0.000 0.261 120 I C 0.185 176.234 176.117 -0.113 0.000 1.204 120 I CA 1.226 62.532 61.300 0.010 0.000 1.444 120 I CB -1.438 36.648 38.000 0.144 0.000 1.094 120 I HN 0.500 nan 8.210 nan 0.000 0.451 121 H N -0.565 118.590 119.070 0.141 0.000 3.162 121 H HA 0.351 4.907 4.556 -0.000 0.000 0.309 121 H C 0.648 176.130 175.328 0.257 0.000 1.156 121 H CA -0.351 55.806 56.048 0.182 0.000 1.586 121 H CB 0.663 30.539 29.762 0.191 0.000 1.740 121 H HN -0.106 nan 8.280 nan 0.000 0.525 122 R N 1.320 121.970 120.500 0.250 0.000 2.346 122 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 122 R C -0.422 175.962 176.300 0.140 0.000 1.015 122 R CA 0.654 56.888 56.100 0.222 0.000 1.058 122 R CB -0.214 30.166 30.300 0.132 0.000 0.921 122 R HN 0.683 nan 8.270 nan 0.000 0.475 123 D N -0.768 119.756 120.400 0.206 0.000 2.710 123 D HA 0.322 4.962 4.640 -0.000 0.000 0.276 123 D C -0.782 175.705 176.300 0.312 0.000 1.267 123 D CA -0.935 53.176 54.000 0.186 0.000 0.772 123 D CB 0.843 41.757 40.800 0.190 0.000 1.299 123 D HN 0.024 nan 8.370 nan 0.000 0.421 124 I N -2.504 118.229 120.570 0.273 0.000 2.752 124 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 124 I C -1.292 174.864 176.117 0.066 0.000 1.219 124 I CA -1.346 60.080 61.300 0.211 0.000 1.030 124 I CB 1.994 40.026 38.000 0.053 0.000 1.259 124 I HN 0.506 nan 8.210 nan 0.000 0.423 125 L N 6.098 127.284 121.223 -0.062 0.000 2.426 125 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 125 L C -0.382 176.374 176.870 -0.189 0.000 1.169 125 L CA -0.089 54.502 54.840 -0.415 0.000 0.836 125 L CB 1.359 43.207 42.059 -0.351 0.000 1.112 125 L HN 0.741 nan 8.230 nan 0.000 0.465 126 V N 1.277 121.076 119.914 -0.191 0.000 3.258 126 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 126 V C -1.145 174.900 176.094 -0.082 0.000 1.376 126 V CA -1.260 60.979 62.300 -0.101 0.000 1.063 126 V CB 2.073 33.852 31.823 -0.073 0.000 1.103 126 V HN 0.665 nan 8.190 nan 0.000 0.451 127 K N 0.410 120.779 120.400 -0.052 0.000 2.207 127 K HA 0.936 5.256 4.320 -0.000 0.000 0.255 127 K C -1.293 175.288 176.600 -0.032 0.000 0.941 127 K CA -0.631 55.635 56.287 -0.036 0.000 0.825 127 K CB 2.091 34.576 32.500 -0.025 0.000 1.119 127 K HN 0.728 nan 8.250 nan 0.000 0.430 128 V N 0.420 120.317 119.914 -0.027 0.000 3.252 128 V HA 0.250 4.370 4.120 -0.000 0.000 0.294 128 V C -1.562 174.516 176.094 -0.027 0.000 1.661 128 V CA -0.617 61.667 62.300 -0.027 0.000 1.030 128 V CB 2.284 34.090 31.823 -0.029 0.000 1.131 128 V HN 1.007 nan 8.190 nan 0.000 0.480 129 S N 0.767 116.451 115.700 -0.027 0.000 2.739 129 S HA 0.723 5.193 4.470 -0.000 0.000 0.306 129 S C -2.320 172.261 174.600 -0.031 0.000 1.115 129 S CA -1.068 57.114 58.200 -0.029 0.000 0.985 129 S CB 1.932 65.118 63.200 -0.024 0.000 1.133 129 S HN 0.517 nan 8.310 nan 0.000 0.541 130 P HA -0.164 nan 4.420 nan 0.000 0.208 130 P C 1.560 178.848 177.300 -0.021 0.000 1.189 130 P CA 1.500 64.581 63.100 -0.032 0.000 0.931 130 P CB -0.172 31.506 31.700 -0.037 0.000 0.783 131 R N -0.617 119.870 120.500 -0.022 0.000 2.204 131 R HA -0.146 4.194 4.340 -0.000 0.000 0.253 131 R C 0.415 176.702 176.300 -0.021 0.000 1.172 131 R CA 1.539 57.627 56.100 -0.020 0.000 0.994 131 R CB -1.405 28.883 30.300 -0.021 0.000 0.874 131 R HN 0.254 nan 8.270 nan 0.000 0.462 132 N N 0.951 119.637 118.700 -0.022 0.000 2.671 132 N HA 0.234 4.974 4.740 -0.000 0.000 0.303 132 N C -0.759 174.736 175.510 -0.024 0.000 1.351 132 N CA -0.041 52.993 53.050 -0.026 0.000 0.991 132 N CB 0.710 39.180 38.487 -0.028 0.000 1.307 132 N HN 0.201 nan 8.380 nan 0.000 0.512 133 I N 3.131 123.694 120.570 -0.013 0.000 2.276 133 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 133 I C -1.575 174.542 176.117 0.000 0.000 1.109 133 I CA -1.390 59.910 61.300 0.002 0.000 1.229 133 I CB 0.630 38.647 38.000 0.027 0.000 1.452 133 I HN -0.083 nan 8.210 nan 0.000 0.497 134 P HA 0.242 nan 4.420 nan 0.000 0.282 134 P C -0.314 176.952 177.300 -0.056 0.000 1.286 134 P CA -0.046 63.007 63.100 -0.079 0.000 0.777 134 P CB 1.501 33.132 31.700 -0.115 0.000 1.184 135 E N -1.220 118.881 120.200 -0.165 0.000 2.762 135 E HA 0.358 4.708 4.350 -0.000 0.000 0.193 135 E C -0.544 175.939 176.600 -0.195 0.000 0.700 135 E CA -0.616 55.740 56.400 -0.074 0.000 1.196 135 E CB -0.564 29.161 29.700 0.042 0.000 1.804 135 E HN 0.446 nan 8.360 nan 0.000 0.381 136 F N 1.484 121.437 119.950 0.005 0.000 2.332 136 F HA -0.017 4.510 4.527 -0.000 0.000 0.390 136 F C 0.314 176.068 175.800 -0.077 0.000 1.004 136 F CA -0.283 57.684 58.000 -0.054 0.000 0.990 136 F CB -0.472 38.500 39.000 -0.047 0.000 0.867 136 F HN 0.124 nan 8.300 nan 0.000 0.519 137 I N 3.992 124.517 120.570 -0.075 0.000 3.699 137 I HA -0.042 4.128 4.170 -0.000 0.000 0.306 137 I C 1.004 177.060 176.117 -0.102 0.000 1.320 137 I CA -0.422 60.809 61.300 -0.114 0.000 1.220 137 I CB -2.159 35.780 38.000 -0.101 0.000 1.075 137 I HN 0.735 nan 8.210 nan 0.000 0.437 138 E N 1.721 121.902 120.200 -0.031 0.000 3.120 138 E HA 0.012 4.362 4.350 -0.000 0.000 0.292 138 E C -0.179 176.362 176.600 -0.097 0.000 0.914 138 E CA 0.222 56.581 56.400 -0.068 0.000 0.988 138 E CB 0.545 30.313 29.700 0.113 0.000 0.994 138 E HN 0.208 nan 8.360 nan 0.000 0.493 139 V N -1.308 118.520 119.914 -0.142 0.000 3.167 139 V HA 0.417 4.537 4.120 -0.000 0.000 0.310 139 V C -0.917 175.208 176.094 0.052 0.000 1.207 139 V CA -1.269 61.009 62.300 -0.036 0.000 1.059 139 V CB 2.060 33.870 31.823 -0.021 0.000 1.079 139 V HN 0.648 nan 8.190 nan 0.000 0.446 140 D N 0.796 121.237 120.400 0.067 0.000 2.308 140 D HA 0.571 5.211 4.640 -0.000 0.000 0.251 140 D C 0.416 176.786 176.300 0.117 0.000 1.127 140 D CA 0.068 54.116 54.000 0.079 0.000 0.876 140 D CB 1.735 42.563 40.800 0.048 0.000 1.176 140 D HN 0.539 nan 8.370 nan 0.000 0.446 141 V N 0.905 120.888 119.914 0.115 0.000 3.440 141 V HA -0.028 4.092 4.120 -0.000 0.000 0.301 141 V C 1.619 177.750 176.094 0.062 0.000 1.555 141 V CA -0.142 62.221 62.300 0.106 0.000 1.095 141 V CB 0.472 32.386 31.823 0.152 0.000 0.936 141 V HN 0.379 nan 8.190 nan 0.000 0.452 142 S N 1.526 117.258 115.700 0.053 0.000 2.507 142 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 142 S C 1.461 176.077 174.600 0.025 0.000 0.988 142 S CA 1.364 59.586 58.200 0.036 0.000 0.944 142 S CB 0.069 63.288 63.200 0.032 0.000 0.762 142 S HN 0.752 nan 8.310 nan 0.000 0.526 143 G N 0.965 109.780 108.800 0.025 0.000 4.951 143 G HA2 0.465 4.425 3.960 -0.000 0.000 0.282 143 G HA3 0.465 4.425 3.960 -0.000 0.000 0.282 143 G C -0.676 174.232 174.900 0.014 0.000 1.301 143 G CA -0.221 44.889 45.100 0.017 0.000 0.975 143 G HN 0.154 nan 8.290 nan 0.000 0.589 144 L N 1.223 122.454 121.223 0.014 0.000 2.316 144 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 144 L C -0.262 176.611 176.870 0.005 0.000 1.006 144 L CA -0.740 54.105 54.840 0.009 0.000 0.836 144 L CB 1.418 43.483 42.059 0.010 0.000 1.221 144 L HN 0.217 nan 8.230 nan 0.000 0.418 145 E N 1.815 122.018 120.200 0.005 0.000 2.373 145 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 145 E C 1.370 177.972 176.600 0.004 0.000 1.073 145 E CA -0.051 56.352 56.400 0.004 0.000 0.894 145 E CB 0.932 30.635 29.700 0.005 0.000 1.008 145 E HN 0.425 nan 8.360 nan 0.000 0.420 146 I N 1.517 122.088 120.570 0.002 0.000 2.130 146 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 146 I C 1.506 177.625 176.117 0.005 0.000 1.023 146 I CA 1.794 63.095 61.300 0.001 0.000 1.293 146 I CB -0.784 37.217 38.000 0.001 0.000 1.001 146 I HN 0.621 nan 8.210 nan 0.000 0.407 147 G N 0.500 109.304 108.800 0.007 0.000 2.466 147 G HA2 0.000 3.960 3.960 -0.000 0.000 0.279 147 G HA3 0.000 3.960 3.960 -0.000 0.000 0.279 147 G C -0.622 174.289 174.900 0.018 0.000 1.410 147 G CA 0.110 45.217 45.100 0.012 0.000 1.065 147 G HN 0.599 nan 8.290 nan 0.000 0.547 148 D N -1.106 119.308 120.400 0.025 0.000 3.587 148 D HA 0.153 4.793 4.640 -0.000 0.000 0.190 148 D C 0.213 176.534 176.300 0.034 0.000 1.039 148 D CA 0.753 54.776 54.000 0.038 0.000 0.710 148 D CB 0.067 40.890 40.800 0.039 0.000 1.146 148 D HN 0.231 nan 8.370 nan 0.000 0.552 149 S N 0.656 116.388 115.700 0.052 0.000 2.810 149 S HA 0.631 5.101 4.470 -0.000 0.000 0.315 149 S C 0.279 174.892 174.600 0.023 0.000 1.138 149 S CA -1.093 57.128 58.200 0.035 0.000 0.889 149 S CB 0.788 64.007 63.200 0.033 0.000 1.236 149 S HN 0.650 nan 8.310 nan 0.000 0.548 150 L N 0.287 121.501 121.223 -0.015 0.000 2.425 150 L HA 0.673 5.013 4.340 -0.000 0.000 0.225 150 L C 0.355 177.207 176.870 -0.030 0.000 1.222 150 L CA -0.098 54.676 54.840 -0.110 0.000 0.832 150 L CB -0.240 41.801 42.059 -0.030 0.000 1.238 150 L HN 1.090 nan 8.230 nan 0.000 0.533 151 H N -2.586 116.516 119.070 0.054 0.000 3.487 151 H HA 0.505 5.061 4.556 -0.000 0.000 0.253 151 H C 0.400 175.746 175.328 0.030 0.000 1.593 151 H CA -0.175 55.903 56.048 0.051 0.000 1.354 151 H CB -0.991 28.797 29.762 0.043 0.000 1.787 151 H HN 1.079 nan 8.280 nan 0.000 0.909 152 A N 0.228 123.341 122.820 0.488 0.000 5.576 152 A HA -0.208 4.112 4.320 -0.000 0.000 0.607 152 A C 1.179 178.817 177.584 0.089 0.000 1.614 152 A CA 2.612 54.801 52.037 0.252 0.000 1.893 152 A CB -1.873 17.309 19.000 0.303 0.000 1.543 152 A HN 1.522 nan 8.150 nan 0.000 0.707 153 S N 0.565 116.298 115.700 0.055 0.000 2.891 153 S HA 0.442 4.912 4.470 -0.000 0.000 0.186 153 S C -0.690 173.914 174.600 0.007 0.000 1.401 153 S CA 0.040 58.250 58.200 0.018 0.000 1.035 153 S CB -0.671 62.534 63.200 0.008 0.000 1.293 153 S HN 0.417 nan 8.310 nan 0.000 0.493 154 D N 3.546 123.947 120.400 0.003 0.000 3.008 154 D HA 0.245 4.885 4.640 -0.000 0.000 0.312 154 D C -0.030 176.269 176.300 -0.003 0.000 1.361 154 D CA -0.099 53.896 54.000 -0.009 0.000 0.858 154 D CB 0.455 41.236 40.800 -0.031 0.000 1.098 154 D HN 0.575 nan 8.370 nan 0.000 0.482 155 L N -2.585 118.633 121.223 -0.008 0.000 2.354 155 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 155 L C 0.394 177.249 176.870 -0.025 0.000 1.005 155 L CA -1.194 53.636 54.840 -0.018 0.000 0.819 155 L CB 2.233 44.274 42.059 -0.030 0.000 1.311 155 L HN -0.303 nan 8.230 nan 0.000 0.423 156 K N 4.220 124.602 120.400 -0.030 0.000 1.981 156 K HA 0.155 4.475 4.320 -0.000 0.000 0.220 156 K C -0.231 176.342 176.600 -0.044 0.000 1.176 156 K CA -0.357 55.910 56.287 -0.032 0.000 1.181 156 K CB -0.447 32.035 32.500 -0.031 0.000 1.218 156 K HN 0.736 nan 8.250 nan 0.000 0.260 157 L N 2.303 123.503 121.223 -0.039 0.000 2.565 157 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 157 L C -2.272 174.570 176.870 -0.047 0.000 1.137 157 L CA -1.808 53.005 54.840 -0.044 0.000 0.915 157 L CB -0.247 41.791 42.059 -0.035 0.000 1.232 157 L HN 0.237 nan 8.230 nan 0.000 0.473 158 P HA 0.075 nan 4.420 nan 0.000 0.272 158 P C -2.389 174.883 177.300 -0.047 0.000 1.239 158 P CA -0.561 62.502 63.100 -0.061 0.000 0.807 158 P CB -0.351 31.300 31.700 -0.082 0.000 0.951 159 P HA 0.035 nan 4.420 nan 0.000 0.266 159 P C 0.675 177.955 177.300 -0.033 0.000 1.195 159 P CA 1.337 64.417 63.100 -0.034 0.000 0.768 159 P CB -0.020 31.660 31.700 -0.033 0.000 0.838 160 G N 1.664 110.448 108.800 -0.027 0.000 2.258 160 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.274 160 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.274 160 G C 0.114 174.997 174.900 -0.028 0.000 1.021 160 G CA -0.175 44.910 45.100 -0.025 0.000 0.798 160 G HN 0.508 nan 8.290 nan 0.000 0.507 161 V N 0.685 120.580 119.914 -0.031 0.000 2.313 161 V HA 0.227 4.347 4.120 -0.000 0.000 0.252 161 V C 0.803 176.879 176.094 -0.029 0.000 1.112 161 V CA 0.160 62.439 62.300 -0.035 0.000 0.984 161 V CB 0.703 32.502 31.823 -0.041 0.000 1.157 161 V HN 0.501 nan 8.190 nan 0.000 0.493 162 E N 5.025 125.208 120.200 -0.028 0.000 2.364 162 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 162 E C 0.239 176.823 176.600 -0.028 0.000 1.398 162 E CA -0.404 55.982 56.400 -0.023 0.000 1.721 162 E CB 0.211 29.900 29.700 -0.019 0.000 1.525 162 E HN 0.784 nan 8.360 nan 0.000 0.446 163 L N -1.307 119.896 121.223 -0.033 0.000 2.769 163 L HA -0.093 4.247 4.340 -0.000 0.000 0.293 163 L C 0.487 177.335 176.870 -0.035 0.000 1.224 163 L CA -0.115 54.702 54.840 -0.040 0.000 0.906 163 L CB -0.020 42.018 42.059 -0.035 0.000 1.193 163 L HN 0.085 nan 8.230 nan 0.000 0.488 164 A N 4.596 127.387 122.820 -0.048 0.000 3.168 164 A HA 0.584 4.904 4.320 -0.000 0.000 0.260 164 A C 0.668 178.236 177.584 -0.027 0.000 1.598 164 A CA -0.451 51.564 52.037 -0.036 0.000 1.285 164 A CB -0.195 18.779 19.000 -0.044 0.000 1.149 164 A HN 0.676 nan 8.150 nan 0.000 0.630 165 V N -0.054 119.850 119.914 -0.017 0.000 6.997 165 V HA 0.240 4.360 4.120 -0.000 0.000 0.226 165 V C 1.887 177.985 176.094 0.006 0.000 1.640 165 V CA 0.773 63.072 62.300 -0.002 0.000 0.738 165 V CB 0.611 32.425 31.823 -0.016 0.000 1.794 165 V HN 0.660 nan 8.190 nan 0.000 0.334 166 S N 0.338 116.041 115.700 0.005 0.000 2.641 166 S HA 0.189 4.659 4.470 -0.000 0.000 0.239 166 S C -0.990 173.616 174.600 0.010 0.000 1.081 166 S CA 0.298 58.504 58.200 0.010 0.000 0.904 166 S CB -1.034 62.173 63.200 0.011 0.000 0.803 166 S HN 0.682 nan 8.310 nan 0.000 0.510 167 P HA 0.491 nan 4.420 nan 0.000 0.240 167 P C 0.103 177.420 177.300 0.028 0.000 1.854 167 P CA 0.112 63.218 63.100 0.011 0.000 1.081 167 P CB 1.144 32.849 31.700 0.009 0.000 1.646 168 E N 1.434 121.648 120.200 0.023 0.000 2.122 168 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 168 E C 0.682 177.274 176.600 -0.013 0.000 0.977 168 E CA 0.375 56.789 56.400 0.024 0.000 0.820 168 E CB -0.409 29.290 29.700 -0.002 0.000 0.770 168 E HN 0.446 nan 8.360 nan 0.000 0.462 169 E N 0.944 121.133 120.200 -0.017 0.000 2.975 169 E HA -0.114 4.235 4.350 -0.000 0.000 0.269 169 E C -0.484 176.101 176.600 -0.025 0.000 0.905 169 E CA 0.423 56.810 56.400 -0.020 0.000 0.967 169 E CB 0.359 30.050 29.700 -0.015 0.000 0.925 169 E HN 0.140 nan 8.360 nan 0.000 0.507 170 T N 4.443 118.997 114.554 -0.001 0.000 2.680 170 T HA 0.156 4.506 4.350 -0.000 0.000 0.314 170 T C 1.304 176.089 174.700 0.143 0.000 1.045 170 T CA 0.444 62.593 62.100 0.083 0.000 1.025 170 T CB 0.355 69.268 68.868 0.075 0.000 1.000 170 T HN 0.648 nan 8.240 nan 0.000 0.535 171 I N -3.139 117.567 120.570 0.228 0.000 4.922 171 I HA 0.700 4.870 4.170 -0.000 0.000 0.331 171 I C 0.271 176.565 176.117 0.295 0.000 1.260 171 I CA -0.514 60.951 61.300 0.275 0.000 1.366 171 I CB 0.362 38.480 38.000 0.197 0.000 1.386 171 I HN 0.647 nan 8.210 nan 0.000 0.483 172 A N 1.121 124.043 122.820 0.170 0.000 2.490 172 A HA 0.896 5.216 4.320 -0.000 0.000 0.292 172 A C -1.538 176.053 177.584 0.012 0.000 1.047 172 A CA -0.076 51.964 52.037 0.005 0.000 0.632 172 A CB 0.695 19.564 19.000 -0.217 0.000 1.323 172 A HN 1.373 nan 8.150 nan 0.000 0.448 173 A N -1.020 121.768 122.820 -0.052 0.000 2.549 173 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 173 A C -1.499 176.058 177.584 -0.044 0.000 0.983 173 A CA 0.065 52.090 52.037 -0.021 0.000 0.654 173 A CB -0.021 18.993 19.000 0.022 0.000 1.319 173 A HN 1.962 nan 8.150 nan 0.000 0.428 174 V N 0.756 120.654 119.914 -0.027 0.000 2.713 174 V HA 0.788 4.908 4.120 -0.000 0.000 0.307 174 V C 0.019 176.105 176.094 -0.014 0.000 1.052 174 V CA -0.042 62.241 62.300 -0.027 0.000 0.967 174 V CB 1.550 33.361 31.823 -0.021 0.000 1.019 174 V HN 1.545 nan 8.190 nan 0.000 0.459 175 V N 1.321 121.226 119.914 -0.014 0.000 3.147 175 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 175 V C -2.771 173.318 176.094 -0.008 0.000 1.209 175 V CA -2.322 59.974 62.300 -0.008 0.000 1.023 175 V CB 1.835 33.654 31.823 -0.008 0.000 1.059 175 V HN 0.694 nan 8.190 nan 0.000 0.435 176 P HA 0.164 nan 4.420 nan 0.000 0.267 176 P C -2.458 174.839 177.300 -0.005 0.000 1.195 176 P CA 0.019 63.117 63.100 -0.004 0.000 0.773 176 P CB -0.280 31.419 31.700 -0.002 0.000 0.837 177 P HA 0.326 nan 4.420 nan 0.000 0.312 177 P C -0.449 176.848 177.300 -0.004 0.000 1.308 177 P CA -0.024 63.073 63.100 -0.005 0.000 0.743 177 P CB 0.686 32.384 31.700 -0.004 0.000 1.364 178 E N -0.831 119.366 120.200 -0.004 0.000 2.221 178 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 178 E C -0.611 175.988 176.600 -0.002 0.000 0.933 178 E CA 0.017 56.415 56.400 -0.003 0.000 0.809 178 E CB 0.892 30.590 29.700 -0.004 0.000 1.190 178 E HN 0.565 nan 8.360 nan 0.000 0.406 179 D N -1.220 119.179 120.400 -0.002 0.000 2.918 179 D HA -0.041 4.599 4.640 -0.000 0.000 0.342 179 D C -1.049 175.251 176.300 -0.001 0.000 1.403 179 D CA -0.642 53.357 54.000 -0.001 0.000 0.776 179 D CB -0.070 40.729 40.800 -0.001 0.000 1.365 179 D HN 0.121 nan 8.370 nan 0.000 0.468 180 V N 0.622 120.535 119.914 -0.001 0.000 2.165 180 V HA 0.067 4.187 4.120 -0.000 0.000 0.233 180 V C 0.919 177.012 176.094 -0.001 0.000 1.424 180 V CA 1.132 63.432 62.300 -0.001 0.000 1.454 180 V CB -1.383 30.439 31.823 -0.000 0.000 1.497 180 V HN 0.550 nan 8.190 nan 0.000 0.494 181 E N 2.421 122.620 120.200 -0.001 0.000 3.167 181 E HA 0.157 4.507 4.350 -0.000 0.000 0.210 181 E C 0.374 176.974 176.600 -0.001 0.000 1.004 181 E CA -0.562 55.838 56.400 -0.001 0.000 1.256 181 E CB 0.200 29.899 29.700 -0.001 0.000 1.193 181 E HN 0.352 nan 8.360 nan 0.000 0.448 182 K N 1.361 121.760 120.400 -0.001 0.000 3.358 182 K HA 0.039 4.359 4.320 -0.000 0.000 0.297 182 K C 0.294 176.894 176.600 -0.001 0.000 1.064 182 K CA -0.162 56.124 56.287 -0.001 0.000 1.144 182 K CB -0.591 31.908 32.500 -0.001 0.000 1.289 182 K HN 0.268 nan 8.250 nan 0.000 0.372 183 L N 1.890 123.112 121.223 -0.000 0.000 2.450 183 L HA 0.018 4.358 4.340 -0.000 0.000 0.256 183 L C 0.067 176.937 176.870 -0.000 0.000 1.374 183 L CA -0.078 54.762 54.840 -0.000 0.000 1.210 183 L CB -0.969 41.090 42.059 -0.000 0.000 1.394 183 L HN 0.265 nan 8.230 nan 0.000 0.438 184 A N 3.294 126.114 122.820 -0.000 0.000 2.618 184 A HA 0.328 4.648 4.320 -0.000 0.000 0.293 184 A C 0.379 177.963 177.584 -0.001 0.000 1.413 184 A CA 0.176 52.212 52.037 -0.001 0.000 1.074 184 A CB -0.502 18.498 19.000 -0.001 0.000 1.087 184 A HN 0.703 nan 8.150 nan 0.000 0.553 185 E N 0.684 120.883 120.200 -0.001 0.000 2.430 185 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 185 E C -0.449 176.151 176.600 -0.001 0.000 1.003 185 E CA -0.568 55.831 56.400 -0.000 0.000 0.801 185 E CB 1.156 30.856 29.700 -0.000 0.000 1.313 185 E HN 0.642 nan 8.360 nan 0.000 0.459 186 E N 0.830 121.030 120.200 -0.001 0.000 2.450 186 E HA 0.797 5.147 4.350 -0.000 0.000 0.248 186 E C -0.615 175.984 176.600 -0.001 0.000 0.930 186 E CA -0.431 55.968 56.400 -0.001 0.000 0.854 186 E CB 1.504 31.203 29.700 -0.001 0.000 1.355 186 E HN 0.430 nan 8.360 nan 0.000 0.402 187 A N -0.005 122.815 122.820 -0.001 0.000 1.922 187 A HA 0.747 5.067 4.320 -0.000 0.000 0.192 187 A C 0.366 177.949 177.584 -0.001 0.000 2.007 187 A CA 0.980 53.017 52.037 -0.000 0.000 1.054 187 A CB 0.028 19.028 19.000 -0.000 0.000 1.106 187 A HN 1.118 nan 8.150 nan 0.000 0.639 188 A N 0.000 122.820 122.820 -0.001 0.000 2.254 188 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 188 A CA 0.000 nan 52.037 nan 0.000 0.836 188 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 188 A HN 0.000 nan 8.150 nan 0.000 0.486