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 2xg0_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 0.000 176.495 176.600 -0.175 0.000 1.382 2 E CA 0.000 56.242 56.400 -0.264 0.000 0.976 2 E CB 0.000 29.593 29.700 -0.179 0.000 0.812 3 Y N 0.490 120.777 120.300 -0.023 0.000 2.730 3 Y HA -0.228 4.322 4.550 0.000 0.000 0.030 3 Y C -0.073 175.797 175.900 -0.049 0.000 1.974 3 Y CA 0.108 58.192 58.100 -0.027 0.000 1.257 3 Y CB -0.154 38.300 38.460 -0.012 0.000 1.924 3 Y HN 0.424 nan 8.280 nan 0.000 0.282 4 R N 3.222 123.782 120.500 0.098 0.000 2.589 4 R HA 0.887 5.227 4.340 0.000 0.000 0.293 4 R C -1.042 175.261 176.300 0.004 0.000 0.963 4 R CA -1.122 54.987 56.100 0.015 0.000 0.905 4 R CB 2.575 32.870 30.300 -0.009 0.000 1.144 4 R HN 0.477 nan 8.270 nan 0.000 0.459 5 L N 1.237 122.435 121.223 -0.041 0.000 2.422 5 L HA 0.429 4.769 4.340 0.000 0.000 0.264 5 L C -1.018 175.835 176.870 -0.029 0.000 0.984 5 L CA -0.912 53.910 54.840 -0.030 0.000 0.819 5 L CB 2.122 44.152 42.059 -0.050 0.000 1.330 5 L HN 0.512 nan 8.230 nan 0.000 0.410 6 K N 4.210 124.629 120.400 0.032 0.000 2.054 6 K HA 0.342 4.662 4.320 0.000 0.000 0.242 6 K C -0.214 176.482 176.600 0.160 0.000 1.157 6 K CA 0.032 56.371 56.287 0.086 0.000 1.079 6 K CB 0.342 32.971 32.500 0.214 0.000 1.331 6 K HN 0.520 nan 8.250 nan 0.000 0.317 7 A N 3.262 126.096 122.820 0.023 0.000 2.302 7 A HA 0.317 4.637 4.320 0.000 0.000 0.295 7 A C -0.887 176.699 177.584 0.003 0.000 1.235 7 A CA -0.454 51.610 52.037 0.045 0.000 0.876 7 A CB 0.034 19.007 19.000 -0.045 0.000 1.133 7 A HN 0.438 nan 8.150 nan 0.000 0.533 8 Y N 0.353 120.482 120.300 -0.285 0.000 2.432 8 Y HA 0.287 4.837 4.550 0.000 0.000 0.322 8 Y C 0.297 176.253 175.900 0.093 0.000 1.246 8 Y CA -0.892 57.050 58.100 -0.264 0.000 1.268 8 Y CB 0.666 38.777 38.460 -0.580 0.000 1.276 8 Y HN 0.585 nan 8.280 nan 0.000 0.499 9 Y N 2.439 122.887 120.300 0.247 0.000 2.436 9 Y HA 0.183 4.733 4.550 0.000 0.000 0.343 9 Y C 0.741 176.881 175.900 0.399 0.000 1.008 9 Y CA -0.638 57.618 58.100 0.260 0.000 1.241 9 Y CB 0.595 39.147 38.460 0.153 0.000 1.153 9 Y HN 0.269 nan 8.280 nan 0.000 0.521 10 R N 3.725 124.517 120.500 0.485 0.000 2.229 10 R HA 0.112 4.452 4.340 0.000 0.000 0.332 10 R C -0.053 176.331 176.300 0.140 0.000 0.989 10 R CA -0.325 55.960 56.100 0.308 0.000 0.842 10 R CB 1.094 31.575 30.300 0.300 0.000 1.119 10 R HN 0.771 nan 8.270 nan 0.000 0.456 11 E N 2.227 122.478 120.200 0.085 0.000 2.204 11 E HA 0.048 4.398 4.350 0.000 0.000 0.194 11 E C 0.950 177.569 176.600 0.032 0.000 0.989 11 E CA 1.181 57.605 56.400 0.040 0.000 0.824 11 E CB 0.260 29.978 29.700 0.031 0.000 0.756 11 E HN 1.003 nan 8.360 nan 0.000 0.477 12 G N 0.474 109.294 108.800 0.033 0.000 2.147 12 G HA2 -0.174 3.786 3.960 0.000 0.000 0.128 12 G HA3 -0.174 3.786 3.960 0.000 0.000 0.128 12 G C -0.760 174.146 174.900 0.010 0.000 1.026 12 G CA -0.568 44.552 45.100 0.032 0.000 0.693 12 G HN 0.110 nan 8.290 nan 0.000 0.499 13 E N 1.282 121.475 120.200 -0.013 0.000 2.167 13 E HA 0.564 4.914 4.350 0.000 0.000 0.284 13 E C 0.444 177.024 176.600 -0.034 0.000 1.016 13 E CA -0.476 55.910 56.400 -0.024 0.000 0.817 13 E CB 0.689 30.369 29.700 -0.033 0.000 1.080 13 E HN 0.340 nan 8.360 nan 0.000 0.397 14 K N 3.559 123.946 120.400 -0.021 0.000 5.163 14 K HA -0.189 4.131 4.320 0.000 0.000 0.320 14 K C -1.975 174.611 176.600 -0.023 0.000 0.822 14 K CA -0.147 56.127 56.287 -0.021 0.000 0.981 14 K CB -0.513 31.971 32.500 -0.026 0.000 1.877 14 K HN 0.423 nan 8.250 nan 0.000 0.400 15 P HA -0.202 nan 4.420 nan 0.000 0.225 15 P C 1.210 178.506 177.300 -0.007 0.000 1.148 15 P CA 1.447 64.549 63.100 0.004 0.000 0.779 15 P CB 0.220 31.937 31.700 0.028 0.000 0.780 16 S N -0.957 114.735 115.700 -0.014 0.000 2.428 16 S HA -0.029 4.441 4.470 0.000 0.000 0.230 16 S C 1.997 176.584 174.600 -0.022 0.000 1.014 16 S CA 0.968 59.158 58.200 -0.017 0.000 0.957 16 S CB -1.106 62.084 63.200 -0.017 0.000 0.784 16 S HN 0.113 nan 8.310 nan 0.000 0.499 17 A N 1.581 124.385 122.820 -0.028 0.000 1.975 17 A HA 0.391 4.711 4.320 0.000 0.000 0.215 17 A C 2.206 179.764 177.584 -0.043 0.000 1.170 17 A CA 0.496 52.512 52.037 -0.035 0.000 0.656 17 A CB -0.541 18.434 19.000 -0.041 0.000 0.821 17 A HN 0.478 nan 8.150 nan 0.000 0.449 18 L N 0.034 121.227 121.223 -0.050 0.000 1.988 18 L HA -0.196 4.144 4.340 0.000 0.000 0.207 18 L C 2.901 179.766 176.870 -0.010 0.000 1.071 18 L CA 1.803 56.611 54.840 -0.053 0.000 0.744 18 L CB -0.686 41.336 42.059 -0.062 0.000 0.893 18 L HN 0.536 nan 8.230 nan 0.000 0.433 19 R N 1.329 121.825 120.500 -0.007 0.000 2.103 19 R HA -0.231 4.109 4.340 0.000 0.000 0.242 19 R C 2.275 178.565 176.300 -0.017 0.000 1.142 19 R CA 1.888 57.980 56.100 -0.013 0.000 0.960 19 R CB -0.835 29.451 30.300 -0.023 0.000 0.858 19 R HN 0.444 nan 8.270 nan 0.000 0.439 20 R N 1.170 121.659 120.500 -0.018 0.000 2.148 20 R HA 0.045 4.385 4.340 0.000 0.000 0.227 20 R C 1.096 177.388 176.300 -0.014 0.000 1.103 20 R CA 1.322 57.411 56.100 -0.018 0.000 0.983 20 R CB -0.124 30.165 30.300 -0.019 0.000 0.874 20 R HN 0.262 nan 8.270 nan 0.000 0.451 21 A N 0.803 123.616 122.820 -0.013 0.000 2.988 21 A HA 0.438 4.758 4.320 0.000 0.000 0.288 21 A C 1.140 178.728 177.584 0.006 0.000 1.385 21 A CA 0.053 52.086 52.037 -0.008 0.000 1.001 21 A CB -0.453 18.536 19.000 -0.017 0.000 1.071 21 A HN 0.597 nan 8.150 nan 0.000 0.608 22 G N -0.041 108.761 108.800 0.004 0.000 2.196 22 G HA2 -0.270 3.690 3.960 0.000 0.000 0.268 22 G HA3 -0.270 3.690 3.960 0.000 0.000 0.268 22 G C 0.145 175.060 174.900 0.025 0.000 0.975 22 G CA 0.817 45.923 45.100 0.009 0.000 0.648 22 G HN 0.512 nan 8.290 nan 0.000 0.538 23 K N 0.308 120.741 120.400 0.054 0.000 2.339 23 K HA 0.568 4.888 4.320 0.000 0.000 0.264 23 K C -0.134 176.517 176.600 0.085 0.000 0.986 23 K CA -1.197 55.158 56.287 0.113 0.000 0.866 23 K CB 1.977 34.663 32.500 0.310 0.000 1.103 23 K HN 0.493 nan 8.250 nan 0.000 0.441 24 L N 3.477 124.716 121.223 0.026 0.000 2.342 24 L HA 0.368 4.708 4.340 0.000 0.000 0.285 24 L C -2.564 174.291 176.870 -0.025 0.000 1.095 24 L CA -1.236 53.568 54.840 -0.060 0.000 0.843 24 L CB 0.249 42.171 42.059 -0.229 0.000 1.201 24 L HN 0.268 nan 8.230 nan 0.000 0.445 25 P HA 0.485 nan 4.420 nan 0.000 0.269 25 P C -0.071 177.124 177.300 -0.176 0.000 1.215 25 P CA -0.039 63.082 63.100 0.035 0.000 0.780 25 P CB 1.094 32.846 31.700 0.087 0.000 0.898 26 G N -0.341 108.337 108.800 -0.204 0.000 2.561 26 G HA2 0.540 4.500 3.960 0.000 0.000 0.310 26 G HA3 0.540 4.500 3.960 0.000 0.000 0.310 26 G C -1.933 172.856 174.900 -0.185 0.000 1.292 26 G CA -0.371 44.339 45.100 -0.650 0.000 0.811 26 G HN 0.562 nan 8.290 nan 0.000 0.482 27 V N -0.407 119.429 119.914 -0.130 0.000 3.077 27 V HA 0.706 4.826 4.120 0.000 0.000 0.299 27 V C -1.551 174.629 176.094 0.143 0.000 1.276 27 V CA -0.741 61.651 62.300 0.152 0.000 0.993 27 V CB 2.106 34.102 31.823 0.288 0.000 1.076 27 V HN 1.123 nan 8.190 nan 0.000 0.434 28 M N 6.647 126.373 119.600 0.209 0.000 2.602 28 M HA 0.950 5.430 4.480 0.000 0.000 0.312 28 M C -0.912 175.462 176.300 0.124 0.000 1.181 28 M CA -0.462 54.898 55.300 0.101 0.000 0.910 28 M CB 1.630 34.355 32.600 0.207 0.000 1.723 28 M HN 0.758 nan 8.290 nan 0.000 0.459 29 Y N -1.590 118.874 120.300 0.274 0.000 2.741 29 Y HA 0.839 5.389 4.550 0.000 0.000 0.339 29 Y C -1.686 174.424 175.900 0.350 0.000 1.226 29 Y CA -1.786 56.455 58.100 0.234 0.000 1.072 29 Y CB 0.913 39.475 38.460 0.171 0.000 1.331 29 Y HN 1.029 nan 8.280 nan 0.000 0.453 30 N N -0.413 118.626 118.700 0.565 0.000 3.348 30 N HA 0.168 4.908 4.740 0.000 0.000 0.233 30 N C 0.080 175.690 175.510 0.167 0.000 1.440 30 N CA -0.562 52.777 53.050 0.482 0.000 0.887 30 N CB 1.336 39.910 38.487 0.146 0.000 1.410 30 N HN 0.903 nan 8.380 nan 0.000 0.502 31 R N -0.191 120.307 120.500 -0.004 0.000 2.208 31 R HA -0.236 4.104 4.340 0.000 0.000 0.262 31 R C 0.728 176.890 176.300 -0.230 0.000 1.166 31 R CA 2.252 58.232 56.100 -0.201 0.000 0.987 31 R CB -1.094 28.998 30.300 -0.347 0.000 0.887 31 R HN 0.645 nan 8.270 nan 0.000 0.459 32 H N -0.803 118.330 119.070 0.106 0.000 2.639 32 H HA 0.288 4.844 4.556 0.000 0.000 0.267 32 H C 0.302 175.683 175.328 0.089 0.000 0.958 32 H CA -0.083 56.011 56.048 0.078 0.000 1.221 32 H CB 0.315 30.110 29.762 0.055 0.000 1.446 32 H HN 0.129 nan 8.280 nan 0.000 0.512 33 L N 1.338 122.673 121.223 0.187 0.000 2.371 33 L HA 0.431 4.771 4.340 0.000 0.000 0.262 33 L C -0.928 176.073 176.870 0.218 0.000 1.006 33 L CA -0.679 54.269 54.840 0.179 0.000 0.818 33 L CB 2.629 44.791 42.059 0.171 0.000 1.354 33 L HN 0.142 nan 8.230 nan 0.000 0.415 34 N N 3.026 121.842 118.700 0.193 0.000 2.369 34 N HA 0.554 5.294 4.740 0.000 0.000 0.287 34 N C -1.729 173.885 175.510 0.174 0.000 1.067 34 N CA -0.560 52.636 53.050 0.243 0.000 0.888 34 N CB 1.804 40.397 38.487 0.176 0.000 1.616 34 N HN 0.502 nan 8.380 nan 0.000 0.482 35 R N 2.097 122.714 120.500 0.194 0.000 2.563 35 R HA 0.163 4.503 4.340 0.000 0.000 0.262 35 R C -1.129 175.260 176.300 0.149 0.000 1.128 35 R CA -0.572 55.600 56.100 0.121 0.000 0.969 35 R CB 1.240 31.575 30.300 0.058 0.000 1.251 35 R HN 0.718 nan 8.270 nan 0.000 0.442 36 K N 1.527 121.995 120.400 0.114 0.000 2.316 36 K HA 0.419 4.739 4.320 0.000 0.000 0.289 36 K C 0.663 177.368 176.600 0.175 0.000 1.070 36 K CA -0.648 55.728 56.287 0.149 0.000 0.928 36 K CB 0.899 33.474 32.500 0.125 0.000 1.039 36 K HN 0.330 nan 8.250 nan 0.000 0.480 37 V N 0.678 120.737 119.914 0.242 0.000 3.302 37 V HA 0.619 4.739 4.120 0.000 0.000 0.304 37 V C -1.131 175.180 176.094 0.362 0.000 1.209 37 V CA -1.008 61.487 62.300 0.325 0.000 1.032 37 V CB 0.970 32.991 31.823 0.330 0.000 1.219 37 V HN 0.911 nan 8.190 nan 0.000 0.469 38 Y N 1.363 121.801 120.300 0.230 0.000 2.477 38 Y HA 0.679 5.229 4.550 0.000 0.000 0.332 38 Y C -0.563 175.449 175.900 0.187 0.000 1.151 38 Y CA -0.536 57.663 58.100 0.166 0.000 1.349 38 Y CB 0.007 38.544 38.460 0.128 0.000 1.108 38 Y HN 0.897 nan 8.280 nan 0.000 0.567 39 V N 0.148 120.130 119.914 0.112 0.000 3.898 39 V HA 0.354 4.474 4.120 0.000 0.000 0.270 39 V C -0.160 175.931 176.094 -0.005 0.000 0.952 39 V CA 0.458 62.805 62.300 0.078 0.000 0.958 39 V CB 0.847 32.877 31.823 0.345 0.000 1.230 39 V HN 0.824 nan 8.190 nan 0.000 0.425 40 D N -1.926 118.507 120.400 0.055 0.000 2.375 40 D HA 0.397 5.037 4.640 0.000 0.000 0.247 40 D C 0.664 177.024 176.300 0.100 0.000 1.061 40 D CA -0.487 53.531 54.000 0.030 0.000 0.834 40 D CB 1.509 42.299 40.800 -0.017 0.000 1.247 40 D HN 0.563 nan 8.370 nan 0.000 0.489 41 L N 3.186 124.438 121.223 0.048 0.000 1.944 41 L HA -0.182 4.158 4.340 0.000 0.000 0.218 41 L C 2.407 179.323 176.870 0.077 0.000 1.075 41 L CA 1.521 56.373 54.840 0.020 0.000 0.767 41 L CB -0.562 41.485 42.059 -0.020 0.000 0.890 41 L HN 0.529 nan 8.230 nan 0.000 0.434 42 V N -0.152 119.796 119.914 0.055 0.000 2.278 42 V HA -0.380 3.740 4.120 0.000 0.000 0.251 42 V C 2.359 178.511 176.094 0.097 0.000 1.062 42 V CA 2.428 64.766 62.300 0.062 0.000 1.038 42 V CB -0.304 31.543 31.823 0.039 0.000 0.646 42 V HN 0.536 nan 8.190 nan 0.000 0.447 43 E N -0.936 119.326 120.200 0.102 0.000 2.038 43 E HA -0.251 4.099 4.350 0.000 0.000 0.195 43 E C 2.052 178.741 176.600 0.149 0.000 1.000 43 E CA 1.708 58.170 56.400 0.102 0.000 0.803 43 E CB -0.379 29.372 29.700 0.085 0.000 0.750 43 E HN 0.696 nan 8.360 nan 0.000 0.448 44 F N 2.486 122.464 119.950 0.048 0.000 2.087 44 F HA -0.309 4.218 4.527 0.000 0.000 0.299 44 F C 1.989 177.833 175.800 0.073 0.000 1.100 44 F CA 2.104 60.151 58.000 0.077 0.000 1.226 44 F CB -0.404 38.627 39.000 0.051 0.000 0.983 44 F HN -0.019 nan 8.300 nan 0.000 0.479 45 D N 0.185 120.818 120.400 0.388 0.000 2.108 45 D HA -0.246 4.394 4.640 0.000 0.000 0.190 45 D C 2.330 178.735 176.300 0.174 0.000 0.995 45 D CA 1.909 56.059 54.000 0.249 0.000 0.834 45 D CB -0.447 40.425 40.800 0.120 0.000 0.967 45 D HN 0.308 nan 8.370 nan 0.000 0.446 46 K N -0.151 120.316 120.400 0.112 0.000 2.052 46 K HA -0.191 4.129 4.320 0.000 0.000 0.215 46 K C 2.085 178.695 176.600 0.017 0.000 1.053 46 K CA 1.841 58.166 56.287 0.063 0.000 0.934 46 K CB -0.319 32.213 32.500 0.053 0.000 0.717 46 K HN 0.057 nan 8.250 nan 0.000 0.450 47 V N 0.840 120.742 119.914 -0.020 0.000 2.231 47 V HA -0.265 3.856 4.120 0.000 0.000 0.239 47 V C 2.042 178.018 176.094 -0.197 0.000 1.035 47 V CA 2.116 64.317 62.300 -0.164 0.000 0.989 47 V CB -0.831 30.879 31.823 -0.188 0.000 0.636 47 V HN 0.368 nan 8.190 nan 0.000 0.457 48 F N 1.337 121.088 119.950 -0.331 0.000 2.167 48 F HA -0.274 4.253 4.527 0.000 0.000 0.301 48 F C 2.420 178.150 175.800 -0.117 0.000 1.066 48 F CA 1.773 59.623 58.000 -0.250 0.000 1.285 48 F CB -0.305 38.605 39.000 -0.150 0.000 1.032 48 F HN 0.008 nan 8.300 nan 0.000 0.495 49 R N 0.363 121.012 120.500 0.249 0.000 2.397 49 R HA -0.128 4.212 4.340 0.000 0.000 0.213 49 R C 1.390 177.720 176.300 0.051 0.000 1.102 49 R CA 1.251 57.462 56.100 0.186 0.000 1.040 49 R CB -0.455 29.924 30.300 0.131 0.000 0.844 49 R HN 0.592 nan 8.270 nan 0.000 0.478 50 Q N -2.628 117.122 119.800 -0.083 0.000 2.563 50 Q HA 0.254 4.594 4.340 0.000 0.000 0.236 50 Q C 1.834 177.779 176.000 -0.091 0.000 0.792 50 Q CA 0.379 56.148 55.803 -0.056 0.000 0.960 50 Q CB -0.036 28.644 28.738 -0.097 0.000 1.304 50 Q HN 0.155 nan 8.270 nan 0.000 0.566 51 A N 1.206 123.794 122.820 -0.386 0.000 1.851 51 A HA -0.175 4.145 4.320 0.000 0.000 0.216 51 A C 1.511 178.738 177.584 -0.596 0.000 1.195 51 A CA 2.017 53.840 52.037 -0.356 0.000 0.622 51 A CB -0.670 18.061 19.000 -0.448 0.000 0.831 51 A HN 0.362 nan 8.150 nan 0.000 0.444 52 S N -1.312 113.820 115.700 -0.947 0.000 4.156 52 S HA -0.295 4.175 4.470 0.000 0.000 0.617 52 S C 0.647 174.656 174.600 -0.985 0.000 1.870 52 S CA 2.564 60.015 58.200 -1.247 0.000 4.248 52 S CB -1.957 60.719 63.200 -0.872 0.000 0.203 52 S HN 1.764 nan 8.310 nan 0.000 0.460 53 I N -1.260 118.803 120.570 -0.844 0.000 3.809 53 I HA 0.472 4.642 4.170 0.000 0.000 0.325 53 I C 0.772 176.690 176.117 -0.332 0.000 1.447 53 I CA -0.628 60.417 61.300 -0.425 0.000 1.027 53 I CB 0.090 37.954 38.000 -0.227 0.000 1.567 53 I HN 0.466 nan 8.210 nan 0.000 0.616 54 H N 0.644 119.582 119.070 -0.219 0.000 2.320 54 H HA 0.336 4.892 4.556 0.000 0.000 0.321 54 H C 0.282 175.546 175.328 -0.105 0.000 1.141 54 H CA 0.454 56.388 56.048 -0.190 0.000 1.670 54 H CB -0.570 28.964 29.762 -0.380 0.000 1.515 54 H HN 0.296 nan 8.280 nan 0.000 0.638 55 H N 2.121 121.319 119.070 0.213 0.000 2.886 55 H HA 0.111 4.667 4.556 0.000 0.000 0.329 55 H C 0.726 176.136 175.328 0.137 0.000 1.044 55 H CA -0.222 55.937 56.048 0.185 0.000 1.456 55 H CB 0.365 30.326 29.762 0.332 0.000 1.464 55 H HN -0.071 nan 8.280 nan 0.000 0.573 56 V N 4.133 124.163 119.914 0.194 0.000 3.484 56 V HA -0.022 4.098 4.120 0.000 0.000 0.304 56 V C 1.184 177.356 176.094 0.130 0.000 1.116 56 V CA 0.238 62.604 62.300 0.109 0.000 1.187 56 V CB 0.314 32.169 31.823 0.054 0.000 1.062 56 V HN 0.621 nan 8.190 nan 0.000 0.489 57 I N 1.046 121.650 120.570 0.057 0.000 2.533 57 I HA 0.324 4.494 4.170 0.000 0.000 0.290 57 I C -0.863 175.220 176.117 -0.055 0.000 1.056 57 I CA -0.628 60.686 61.300 0.025 0.000 1.057 57 I CB 2.265 40.253 38.000 -0.020 0.000 1.240 57 I HN 0.245 nan 8.210 nan 0.000 0.423 58 V N 7.250 127.132 119.914 -0.052 0.000 2.288 58 V HA 0.299 4.419 4.120 0.000 0.000 0.266 58 V C 0.258 176.274 176.094 -0.129 0.000 1.048 58 V CA -0.435 61.814 62.300 -0.085 0.000 0.842 58 V CB 0.434 32.223 31.823 -0.057 0.000 1.064 58 V HN 0.449 nan 8.190 nan 0.000 0.472 59 L N 4.580 125.680 121.223 -0.205 0.000 2.380 59 L HA 0.423 4.763 4.340 0.000 0.000 0.273 59 L C 0.345 177.116 176.870 -0.165 0.000 1.138 59 L CA 0.001 54.695 54.840 -0.243 0.000 0.832 59 L CB 0.606 42.424 42.059 -0.401 0.000 1.124 59 L HN 0.593 nan 8.230 nan 0.000 0.454 60 E N 4.395 124.504 120.200 -0.151 0.000 2.186 60 E HA 0.400 4.750 4.350 0.000 0.000 0.255 60 E C -0.959 175.508 176.600 -0.222 0.000 0.881 60 E CA -0.428 55.879 56.400 -0.155 0.000 0.752 60 E CB 1.508 31.131 29.700 -0.129 0.000 1.176 60 E HN 0.422 nan 8.360 nan 0.000 0.421 61 L N 3.385 124.458 121.223 -0.250 0.000 2.452 61 L HA 0.184 4.524 4.340 0.000 0.000 0.267 61 L C -1.480 175.113 176.870 -0.462 0.000 1.188 61 L CA -1.825 52.762 54.840 -0.422 0.000 0.821 61 L CB 0.130 41.899 42.059 -0.484 0.000 1.102 61 L HN 0.295 nan 8.230 nan 0.000 0.470 62 P HA -0.117 nan 4.420 nan 0.000 0.238 62 P C -0.102 177.010 177.300 -0.313 0.000 1.175 62 P CA 1.152 63.962 63.100 -0.484 0.000 0.757 62 P CB 0.044 31.442 31.700 -0.505 0.000 0.839 63 D N -1.875 118.346 120.400 -0.300 0.000 2.696 63 D HA 0.180 4.820 4.640 0.000 0.000 0.269 63 D C 1.641 177.858 176.300 -0.139 0.000 1.319 63 D CA 0.208 54.102 54.000 -0.177 0.000 0.826 63 D CB 0.311 41.029 40.800 -0.137 0.000 1.086 63 D HN 0.057 nan 8.370 nan 0.000 0.481 64 G N 2.030 110.737 108.800 -0.156 0.000 2.934 64 G HA2 -0.421 3.539 3.960 0.000 0.000 0.231 64 G HA3 -0.421 3.539 3.960 0.000 0.000 0.231 64 G C 0.593 175.428 174.900 -0.109 0.000 1.235 64 G CA 0.172 45.202 45.100 -0.118 0.000 0.812 64 G HN 0.470 nan 8.290 nan 0.000 0.521 65 Q N 1.635 121.379 119.800 -0.094 0.000 4.045 65 Q HA 0.138 4.478 4.340 0.000 0.000 0.383 65 Q C 0.038 175.995 176.000 -0.073 0.000 1.120 65 Q CA 0.496 56.260 55.803 -0.065 0.000 1.322 65 Q CB -0.542 28.171 28.738 -0.041 0.000 1.024 65 Q HN 0.455 nan 8.270 nan 0.000 0.463 66 S N 2.420 118.080 115.700 -0.067 0.000 2.523 66 S HA 0.407 4.877 4.470 0.000 0.000 0.275 66 S C -0.326 174.240 174.600 -0.058 0.000 1.281 66 S CA -0.596 57.561 58.200 -0.071 0.000 1.050 66 S CB 0.532 63.692 63.200 -0.066 0.000 0.937 66 S HN 0.271 nan 8.310 nan 0.000 0.492 67 L N 5.544 126.725 121.223 -0.069 0.000 2.362 67 L HA 0.466 4.806 4.340 0.000 0.000 0.275 67 L C -2.200 174.625 176.870 -0.075 0.000 0.998 67 L CA -2.066 52.740 54.840 -0.058 0.000 0.820 67 L CB 1.469 43.502 42.059 -0.043 0.000 1.270 67 L HN 0.354 nan 8.230 nan 0.000 0.415 68 P HA 0.124 nan 4.420 nan 0.000 0.252 68 P C -0.508 176.752 177.300 -0.067 0.000 1.727 68 P CA -0.227 62.837 63.100 -0.060 0.000 1.134 68 P CB -0.170 31.499 31.700 -0.052 0.000 1.876 69 T N 1.110 115.619 114.554 -0.075 0.000 2.927 69 T HA 0.669 5.019 4.350 0.000 0.000 0.281 69 T C -0.212 174.502 174.700 0.023 0.000 0.998 69 T CA -0.966 61.106 62.100 -0.047 0.000 1.019 69 T CB 1.586 70.373 68.868 -0.135 0.000 1.061 69 T HN 0.181 nan 8.240 nan 0.000 0.518 70 L N 1.585 122.880 121.223 0.120 0.000 2.464 70 L HA 0.460 4.800 4.340 0.000 0.000 0.266 70 L C -0.820 176.211 176.870 0.268 0.000 0.965 70 L CA -1.327 53.610 54.840 0.161 0.000 0.833 70 L CB 2.502 44.647 42.059 0.142 0.000 1.296 70 L HN 0.590 nan 8.230 nan 0.000 0.405 71 V N 4.603 124.657 119.914 0.233 0.000 2.521 71 V HA 0.189 4.309 4.120 0.000 0.000 0.286 71 V C 1.101 177.288 176.094 0.155 0.000 1.034 71 V CA -0.191 62.241 62.300 0.220 0.000 1.045 71 V CB 0.985 32.939 31.823 0.218 0.000 0.974 71 V HN 0.775 nan 8.190 nan 0.000 0.480 72 R N 2.783 123.357 120.500 0.124 0.000 2.048 72 R HA 0.127 4.467 4.340 0.000 0.000 0.221 72 R C 0.721 177.084 176.300 0.106 0.000 1.174 72 R CA 0.898 57.063 56.100 0.109 0.000 0.971 72 R CB 0.175 30.503 30.300 0.048 0.000 0.863 72 R HN 0.939 nan 8.270 nan 0.000 0.439 73 Q N -0.340 119.515 119.800 0.090 0.000 2.456 73 Q HA 0.527 4.867 4.340 0.000 0.000 0.284 73 Q C -1.413 174.632 176.000 0.074 0.000 1.061 73 Q CA -0.773 55.082 55.803 0.087 0.000 0.799 73 Q CB 2.389 31.171 28.738 0.073 0.000 1.445 73 Q HN -0.113 nan 8.270 nan 0.000 0.411 74 V N 1.171 121.118 119.914 0.055 0.000 3.040 74 V HA 0.548 4.668 4.120 0.000 0.000 0.312 74 V C -1.036 175.043 176.094 -0.025 0.000 1.115 74 V CA -1.066 61.226 62.300 -0.014 0.000 0.998 74 V CB 2.264 34.031 31.823 -0.093 0.000 1.042 74 V HN 0.812 nan 8.190 nan 0.000 0.433 75 N N 2.020 120.691 118.700 -0.047 0.000 2.392 75 N HA 0.649 5.389 4.740 0.000 0.000 0.283 75 N C -1.120 174.338 175.510 -0.087 0.000 1.003 75 N CA -0.358 52.664 53.050 -0.047 0.000 0.892 75 N CB 2.193 40.668 38.487 -0.020 0.000 1.193 75 N HN 0.542 nan 8.380 nan 0.000 0.487 76 L N 0.569 121.747 121.223 -0.075 0.000 2.352 76 L HA 0.336 4.676 4.340 0.000 0.000 0.269 76 L C 0.179 177.011 176.870 -0.064 0.000 1.034 76 L CA -0.841 53.951 54.840 -0.081 0.000 0.806 76 L CB 1.312 43.329 42.059 -0.070 0.000 1.244 76 L HN 0.472 nan 8.230 nan 0.000 0.447 77 D N 1.946 122.308 120.400 -0.064 0.000 2.500 77 D HA 0.078 4.718 4.640 0.000 0.000 0.219 77 D C 0.933 177.208 176.300 -0.043 0.000 1.137 77 D CA -0.352 53.617 54.000 -0.051 0.000 0.946 77 D CB 0.621 41.390 40.800 -0.052 0.000 1.022 77 D HN 0.226 nan 8.370 nan 0.000 0.518 78 K N 2.175 122.552 120.400 -0.038 0.000 2.285 78 K HA -0.272 4.048 4.320 0.000 0.000 0.214 78 K C 0.394 176.976 176.600 -0.029 0.000 1.015 78 K CA 1.558 57.826 56.287 -0.032 0.000 0.930 78 K CB -0.836 31.647 32.500 -0.028 0.000 0.887 78 K HN 0.625 nan 8.250 nan 0.000 0.486 79 R N 1.462 121.944 120.500 -0.029 0.000 2.202 79 R HA 0.344 4.684 4.340 0.000 0.000 0.334 79 R C -0.184 176.099 176.300 -0.028 0.000 1.036 79 R CA -0.592 55.492 56.100 -0.026 0.000 0.878 79 R CB 0.802 31.089 30.300 -0.023 0.000 1.067 79 R HN -0.045 nan 8.270 nan 0.000 0.457 80 R N 1.912 122.396 120.500 -0.026 0.000 3.656 80 R HA -0.246 4.094 4.340 0.000 0.000 0.297 80 R C 0.361 176.640 176.300 -0.034 0.000 1.166 80 R CA 1.224 57.308 56.100 -0.027 0.000 0.799 80 R CB -2.304 27.981 30.300 -0.025 0.000 1.285 80 R HN 1.205 nan 8.270 nan 0.000 0.477 81 R N -0.141 120.336 120.500 -0.037 0.000 3.531 81 R HA -0.330 4.010 4.340 0.000 0.000 0.582 81 R C -0.042 176.220 176.300 -0.063 0.000 0.241 81 R CA 1.626 57.697 56.100 -0.049 0.000 1.798 81 R CB -0.592 29.680 30.300 -0.046 0.000 0.875 81 R HN 0.558 nan 8.270 nan 0.000 0.617 82 R N 0.261 120.713 120.500 -0.080 0.000 1.449 82 R HA -0.069 4.271 4.340 0.000 0.000 0.412 82 R C -2.488 173.731 176.300 -0.135 0.000 1.264 82 R CA 0.326 56.366 56.100 -0.101 0.000 0.878 82 R CB -0.588 29.666 30.300 -0.077 0.000 2.861 82 R HN 0.707 nan 8.270 nan 0.000 0.500 83 P HA -0.078 nan 4.420 nan 0.000 0.266 83 P C -0.282 176.892 177.300 -0.211 0.000 1.193 83 P CA 0.615 63.559 63.100 -0.260 0.000 0.770 83 P CB 0.442 31.871 31.700 -0.451 0.000 0.836 84 E N 0.491 120.596 120.200 -0.159 0.000 2.676 84 E HA 0.135 4.485 4.350 0.000 0.000 0.225 84 E C 0.167 176.758 176.600 -0.015 0.000 0.944 84 E CA -0.373 55.973 56.400 -0.091 0.000 1.156 84 E CB 0.407 30.074 29.700 -0.056 0.000 1.117 84 E HN 0.562 nan 8.360 nan 0.000 0.523 85 H N -0.031 118.917 119.070 -0.204 0.000 3.041 85 H HA 0.227 4.783 4.556 0.000 0.000 0.293 85 H C -2.107 173.083 175.328 -0.231 0.000 1.166 85 H CA -0.426 55.517 56.048 -0.175 0.000 1.529 85 H CB 1.685 31.388 29.762 -0.098 0.000 2.050 85 H HN -0.027 nan 8.280 nan 0.000 0.505 86 V N 3.963 123.437 119.914 -0.734 0.000 2.680 86 V HA 0.297 4.417 4.120 0.000 0.000 0.309 86 V C -0.359 175.366 176.094 -0.616 0.000 1.052 86 V CA -0.780 61.179 62.300 -0.569 0.000 0.908 86 V CB 1.947 33.393 31.823 -0.629 0.000 1.001 86 V HN 0.693 nan 8.190 nan 0.000 0.431 87 D N 2.899 123.099 120.400 -0.334 0.000 2.303 87 D HA 0.552 5.192 4.640 0.000 0.000 0.236 87 D C -1.038 175.079 176.300 -0.304 0.000 1.068 87 D CA 0.074 53.936 54.000 -0.229 0.000 0.830 87 D CB 1.202 42.017 40.800 0.025 0.000 1.109 87 D HN 0.415 nan 8.370 nan 0.000 0.496 88 F N 2.705 122.544 119.950 -0.186 0.000 2.347 88 F HA 0.295 4.822 4.527 0.000 0.000 0.366 88 F C -0.074 175.609 175.800 -0.195 0.000 1.107 88 F CA -1.120 56.812 58.000 -0.113 0.000 1.058 88 F CB 0.849 39.821 39.000 -0.047 0.000 1.236 88 F HN 0.257 nan 8.300 nan 0.000 0.456 89 F N 4.892 124.810 119.950 -0.053 0.000 2.438 89 F HA 0.379 4.906 4.527 0.000 0.000 0.360 89 F C -0.134 175.673 175.800 0.011 0.000 1.118 89 F CA -0.879 57.080 58.000 -0.069 0.000 1.164 89 F CB 0.559 39.581 39.000 0.037 0.000 1.131 89 F HN 0.025 nan 8.300 nan 0.000 0.527 90 V N 7.765 127.741 119.914 0.103 0.000 2.508 90 V HA 0.082 4.202 4.120 0.000 0.000 0.281 90 V C 0.397 176.333 176.094 -0.262 0.000 1.041 90 V CA -0.242 62.028 62.300 -0.050 0.000 1.016 90 V CB 1.081 32.932 31.823 0.047 0.000 0.984 90 V HN 0.601 nan 8.190 nan 0.000 0.478 91 L N 4.137 125.229 121.223 -0.218 0.000 2.416 91 L HA 0.465 4.805 4.340 0.000 0.000 0.262 91 L C 0.986 177.790 176.870 -0.109 0.000 1.093 91 L CA 0.109 54.807 54.840 -0.237 0.000 0.801 91 L CB 1.332 43.288 42.059 -0.173 0.000 1.191 91 L HN 0.676 nan 8.230 nan 0.000 0.459 92 S N -0.411 115.238 115.700 -0.086 0.000 3.386 92 S HA 0.143 4.613 4.470 0.000 0.000 0.181 92 S C -0.209 174.375 174.600 -0.026 0.000 0.763 92 S CA 0.378 58.571 58.200 -0.011 0.000 0.847 92 S CB 0.486 63.722 63.200 0.060 0.000 0.980 92 S HN 0.945 nan 8.310 nan 0.000 0.676 93 D N -0.700 119.685 120.400 -0.024 0.000 2.649 93 D HA 0.023 4.663 4.640 0.000 0.000 0.507 93 D C -0.541 175.748 176.300 -0.018 0.000 1.091 93 D CA -0.156 53.830 54.000 -0.024 0.000 1.076 93 D CB -0.868 39.923 40.800 -0.015 0.000 1.647 93 D HN 0.108 nan 8.370 nan 0.000 0.356 94 E N 2.086 122.277 120.200 -0.014 0.000 2.459 94 E HA 0.073 4.423 4.350 0.000 0.000 0.264 94 E C -1.678 174.916 176.600 -0.010 0.000 1.055 94 E CA -0.697 55.701 56.400 -0.003 0.000 0.957 94 E CB 0.255 29.956 29.700 0.002 0.000 0.952 94 E HN 0.152 nan 8.360 nan 0.000 0.448 95 P HA -0.002 nan 4.420 nan 0.000 0.261 95 P C 0.583 177.889 177.300 0.010 0.000 1.650 95 P CA 0.059 63.160 63.100 0.002 0.000 0.846 95 P CB -0.069 31.634 31.700 0.005 0.000 1.758 96 V N 0.799 120.719 119.914 0.010 0.000 3.388 96 V HA -0.115 4.005 4.120 0.000 0.000 0.301 96 V C 0.648 176.770 176.094 0.047 0.000 1.160 96 V CA 0.574 62.900 62.300 0.044 0.000 1.277 96 V CB 0.183 32.008 31.823 0.004 0.000 1.018 96 V HN 0.268 nan 8.190 nan 0.000 0.504 97 E N 5.345 125.596 120.200 0.086 0.000 2.204 97 E HA 0.693 5.043 4.350 0.000 0.000 0.276 97 E C -0.216 176.387 176.600 0.004 0.000 0.974 97 E CA -0.350 56.059 56.400 0.017 0.000 0.815 97 E CB 1.732 31.428 29.700 -0.006 0.000 1.119 97 E HN 0.724 nan 8.360 nan 0.000 0.393 98 M N -0.649 118.882 119.600 -0.114 0.000 3.147 98 M HA 0.404 4.884 4.480 0.000 0.000 0.276 98 M C -1.872 174.253 176.300 -0.291 0.000 1.211 98 M CA -0.990 54.229 55.300 -0.135 0.000 0.820 98 M CB 1.293 33.920 32.600 0.044 0.000 1.621 98 M HN 0.302 nan 8.290 nan 0.000 0.507 99 Y N 1.175 121.552 120.300 0.129 0.000 2.328 99 Y HA 0.593 5.143 4.550 0.000 0.000 0.337 99 Y C -0.005 176.011 175.900 0.194 0.000 1.008 99 Y CA -0.704 57.495 58.100 0.164 0.000 1.129 99 Y CB 1.771 40.349 38.460 0.196 0.000 1.185 99 Y HN 0.503 nan 8.280 nan 0.000 0.476 100 V N 2.733 122.783 119.914 0.227 0.000 2.347 100 V HA 0.583 4.703 4.120 0.000 0.000 0.280 100 V C -2.814 173.279 176.094 -0.001 0.000 1.021 100 V CA -3.165 59.191 62.300 0.093 0.000 0.847 100 V CB 1.095 32.939 31.823 0.036 0.000 0.990 100 V HN 0.502 nan 8.190 nan 0.000 0.444 101 P HA 0.118 nan 4.420 nan 0.000 0.268 101 P C -0.721 176.529 177.300 -0.082 0.000 1.189 101 P CA 0.530 63.466 63.100 -0.272 0.000 0.771 101 P CB 0.273 31.789 31.700 -0.307 0.000 0.822 102 L N 2.604 123.776 121.223 -0.084 0.000 2.415 102 L HA 0.440 4.780 4.340 0.000 0.000 0.268 102 L C 0.466 177.136 176.870 -0.334 0.000 0.984 102 L CA -0.542 54.181 54.840 -0.194 0.000 0.853 102 L CB 1.492 43.419 42.059 -0.220 0.000 1.215 102 L HN 0.224 nan 8.230 nan 0.000 0.419 103 R N 2.291 122.651 120.500 -0.233 0.000 2.340 103 R HA 0.512 4.852 4.340 0.000 0.000 0.300 103 R C -1.075 175.021 176.300 -0.340 0.000 1.069 103 R CA -0.254 55.736 56.100 -0.185 0.000 0.984 103 R CB 0.968 31.227 30.300 -0.068 0.000 1.003 103 R HN 0.271 nan 8.270 nan 0.000 0.459 104 F N 1.819 121.784 119.950 0.025 0.000 2.422 104 F HA 0.481 5.008 4.527 0.000 0.000 0.333 104 F C 0.172 175.978 175.800 0.010 0.000 1.095 104 F CA -0.737 57.278 58.000 0.024 0.000 1.038 104 F CB 1.837 40.851 39.000 0.025 0.000 1.156 104 F HN 0.098 nan 8.300 nan 0.000 0.483 105 V N 2.443 122.466 119.914 0.182 0.000 2.711 105 V HA 0.918 5.038 4.120 0.000 0.000 0.304 105 V C -0.614 175.534 176.094 0.090 0.000 1.097 105 V CA 0.201 62.562 62.300 0.101 0.000 0.906 105 V CB 1.191 33.044 31.823 0.051 0.000 1.015 105 V HN 1.203 nan 8.190 nan 0.000 0.427 106 G N 3.715 112.555 108.800 0.067 0.000 2.428 106 G HA2 0.398 4.358 3.960 0.000 0.000 0.681 106 G HA3 0.398 4.358 3.960 0.000 0.000 0.681 106 G C -0.483 174.442 174.900 0.041 0.000 1.340 106 G CA -0.127 45.003 45.100 0.050 0.000 0.915 106 G HN 2.061 nan 8.290 nan 0.000 0.645 107 T N -0.217 114.353 114.554 0.027 0.000 2.934 107 T HA 0.770 5.120 4.350 0.000 0.000 0.328 107 T C -1.211 173.497 174.700 0.015 0.000 1.068 107 T CA -0.630 61.481 62.100 0.018 0.000 1.018 107 T CB 2.821 71.697 68.868 0.013 0.000 1.009 107 T HN 0.487 nan 8.240 nan 0.000 0.471 108 P HA 0.273 nan 4.420 nan 0.000 0.211 108 P C 1.321 178.625 177.300 0.006 0.000 1.150 108 P CA 0.575 63.682 63.100 0.011 0.000 0.896 108 P CB 0.225 31.933 31.700 0.013 0.000 0.764 109 A N -0.124 122.698 122.820 0.002 0.000 1.993 109 A HA 0.331 4.651 4.320 0.000 0.000 0.207 109 A C 2.447 180.029 177.584 -0.002 0.000 1.224 109 A CA 1.115 53.152 52.037 -0.000 0.000 0.749 109 A CB -1.606 17.393 19.000 -0.003 0.000 0.884 109 A HN 0.212 nan 8.150 nan 0.000 0.467 110 G N 0.080 108.877 108.800 -0.004 0.000 2.679 110 G HA2 -0.193 3.767 3.960 0.000 0.000 0.222 110 G HA3 -0.193 3.767 3.960 0.000 0.000 0.222 110 G C 0.985 175.885 174.900 -0.001 0.000 1.164 110 G CA 1.350 46.448 45.100 -0.005 0.000 0.769 110 G HN 0.843 nan 8.290 nan 0.000 0.610 111 V N 0.103 120.017 119.914 0.001 0.000 2.614 111 V HA 0.516 4.636 4.120 0.000 0.000 0.291 111 V C 1.483 177.578 176.094 0.002 0.000 1.049 111 V CA 0.828 63.129 62.300 0.002 0.000 1.038 111 V CB 1.080 32.906 31.823 0.004 0.000 0.980 111 V HN 0.740 nan 8.190 nan 0.000 0.481 112 R N 3.927 124.428 120.500 0.001 0.000 1.396 112 R HA -0.322 4.018 4.340 0.000 0.000 0.053 112 R C 1.685 177.986 176.300 0.001 0.000 0.951 112 R CA 3.032 59.133 56.100 0.001 0.000 1.960 112 R CB -1.995 28.307 30.300 0.002 0.000 0.309 112 R HN 1.188 nan 8.270 nan 0.000 0.719 113 A N -2.005 120.815 122.820 0.001 0.000 1.849 113 A HA 0.154 4.474 4.320 0.000 0.000 0.217 113 A C 2.137 179.721 177.584 -0.001 0.000 1.202 113 A CA 3.251 55.288 52.037 0.000 0.000 0.629 113 A CB -1.017 17.983 19.000 0.000 0.000 0.834 113 A HN 1.619 nan 8.150 nan 0.000 0.447 114 G N -3.042 105.757 108.800 -0.003 0.000 2.307 114 G HA2 0.063 4.023 3.960 0.000 0.000 0.210 114 G HA3 0.063 4.023 3.960 0.000 0.000 0.210 114 G C 1.155 176.052 174.900 -0.007 0.000 1.005 114 G CA 0.473 45.571 45.100 -0.004 0.000 0.634 114 G HN 1.620 nan 8.290 nan 0.000 0.496 115 G N -0.491 108.305 108.800 -0.007 0.000 2.714 115 G HA2 0.475 4.435 3.960 0.000 0.000 0.278 115 G HA3 0.475 4.435 3.960 0.000 0.000 0.278 115 G C -0.050 174.841 174.900 -0.016 0.000 1.288 115 G CA 0.906 45.999 45.100 -0.010 0.000 1.027 115 G HN 1.245 nan 8.290 nan 0.000 0.607 116 V N -0.334 119.566 119.914 -0.023 0.000 3.007 116 V HA 0.338 4.458 4.120 0.000 0.000 0.311 116 V C -0.397 175.666 176.094 -0.052 0.000 1.120 116 V CA -0.803 61.477 62.300 -0.033 0.000 0.980 116 V CB 1.959 33.764 31.823 -0.031 0.000 1.033 116 V HN 0.737 nan 8.190 nan 0.000 0.429 117 L N 3.188 124.365 121.223 -0.076 0.000 2.385 117 L HA 0.371 4.711 4.340 0.000 0.000 0.281 117 L C 0.368 177.151 176.870 -0.146 0.000 1.106 117 L CA 0.666 55.429 54.840 -0.129 0.000 0.856 117 L CB 0.661 42.607 42.059 -0.189 0.000 1.186 117 L HN 0.840 nan 8.230 nan 0.000 0.453 118 Q N 5.048 124.773 119.800 -0.125 0.000 2.673 118 Q HA 0.138 4.478 4.340 0.000 0.000 0.224 118 Q C -0.316 175.596 176.000 -0.146 0.000 1.226 118 Q CA -0.405 55.336 55.803 -0.105 0.000 1.019 118 Q CB 0.341 29.047 28.738 -0.055 0.000 1.312 118 Q HN 0.732 nan 8.270 nan 0.000 0.566 119 E N 4.772 124.823 120.200 -0.247 0.000 1.943 119 E HA -0.105 4.245 4.350 0.000 0.000 0.254 119 E C 0.672 177.242 176.600 -0.049 0.000 1.239 119 E CA -0.236 55.971 56.400 -0.322 0.000 1.027 119 E CB 0.028 29.456 29.700 -0.454 0.000 1.087 119 E HN 0.601 nan 8.360 nan 0.000 0.437 120 I N 1.241 121.824 120.570 0.020 0.000 2.091 120 I HA -0.283 3.887 4.170 0.000 0.000 0.240 120 I C 0.806 176.989 176.117 0.110 0.000 1.046 120 I CA 1.744 63.096 61.300 0.087 0.000 1.306 120 I CB -1.190 36.908 38.000 0.163 0.000 1.018 120 I HN 0.566 nan 8.210 nan 0.000 0.404 121 H N -0.096 119.058 119.070 0.139 0.000 2.476 121 H HA 0.363 4.919 4.556 0.000 0.000 0.328 121 H C 0.921 176.395 175.328 0.244 0.000 1.073 121 H CA -0.259 55.888 56.048 0.164 0.000 1.229 121 H CB 1.248 31.113 29.762 0.171 0.000 1.432 121 H HN -0.044 nan 8.280 nan 0.000 0.477 122 R N 1.436 122.063 120.500 0.212 0.000 2.223 122 R HA 0.084 4.424 4.340 0.000 0.000 0.198 122 R C -0.588 175.815 176.300 0.172 0.000 0.984 122 R CA 0.756 56.996 56.100 0.233 0.000 1.018 122 R CB 0.384 30.767 30.300 0.138 0.000 0.945 122 R HN 0.761 nan 8.270 nan 0.000 0.479 123 D N -0.098 120.420 120.400 0.196 0.000 2.937 123 D HA 0.203 4.843 4.640 0.000 0.000 0.215 123 D C -0.357 176.195 176.300 0.419 0.000 1.274 123 D CA -0.732 53.398 54.000 0.216 0.000 0.869 123 D CB 0.923 41.830 40.800 0.179 0.000 1.675 123 D HN 0.016 nan 8.370 nan 0.000 0.538 124 I N -1.380 119.420 120.570 0.383 0.000 2.924 124 I HA 0.551 4.721 4.170 0.000 0.000 0.316 124 I C -0.361 175.931 176.117 0.291 0.000 1.014 124 I CA -1.426 60.125 61.300 0.418 0.000 1.106 124 I CB 1.367 39.462 38.000 0.157 0.000 1.311 124 I HN 0.369 nan 8.210 nan 0.000 0.502 125 L N 3.572 124.838 121.223 0.071 0.000 2.395 125 L HA 0.633 4.973 4.340 0.000 0.000 0.269 125 L C -0.391 176.393 176.870 -0.142 0.000 1.133 125 L CA -0.370 54.274 54.840 -0.326 0.000 0.812 125 L CB 1.482 43.383 42.059 -0.264 0.000 1.125 125 L HN 0.722 nan 8.230 nan 0.000 0.452 126 V N 1.073 120.892 119.914 -0.159 0.000 3.258 126 V HA 0.553 4.673 4.120 0.000 0.000 0.299 126 V C -1.341 174.716 176.094 -0.063 0.000 1.376 126 V CA -1.169 61.086 62.300 -0.075 0.000 1.063 126 V CB 2.193 33.989 31.823 -0.044 0.000 1.103 126 V HN 0.699 nan 8.190 nan 0.000 0.451 127 K N 0.700 121.080 120.400 -0.034 0.000 2.345 127 K HA 0.916 5.236 4.320 0.000 0.000 0.255 127 K C -1.487 175.104 176.600 -0.015 0.000 0.934 127 K CA -0.666 55.610 56.287 -0.018 0.000 0.801 127 K CB 2.098 34.593 32.500 -0.009 0.000 1.137 127 K HN 0.838 nan 8.250 nan 0.000 0.424 128 V N 0.916 120.824 119.914 -0.010 0.000 3.307 128 V HA 0.235 4.355 4.120 0.000 0.000 0.283 128 V C -1.550 174.536 176.094 -0.013 0.000 1.618 128 V CA -0.700 61.592 62.300 -0.013 0.000 1.052 128 V CB 2.414 34.227 31.823 -0.016 0.000 1.200 128 V HN 0.940 nan 8.190 nan 0.000 0.468 129 S N 3.078 118.769 115.700 -0.016 0.000 2.585 129 S HA 0.578 5.048 4.470 0.000 0.000 0.277 129 S C -2.053 172.533 174.600 -0.023 0.000 1.241 129 S CA -0.933 57.255 58.200 -0.020 0.000 1.041 129 S CB 1.410 64.599 63.200 -0.018 0.000 0.987 129 S HN 0.625 nan 8.310 nan 0.000 0.512 130 P HA -0.244 nan 4.420 nan 0.000 0.218 130 P C 1.472 178.757 177.300 -0.024 0.000 1.152 130 P CA 1.632 64.714 63.100 -0.029 0.000 0.857 130 P CB -0.031 31.645 31.700 -0.039 0.000 0.787 131 R N -1.831 118.653 120.500 -0.026 0.000 2.119 131 R HA 0.077 4.417 4.340 0.000 0.000 0.222 131 R C 1.131 177.413 176.300 -0.029 0.000 1.088 131 R CA 0.971 57.054 56.100 -0.028 0.000 0.984 131 R CB -0.897 29.386 30.300 -0.027 0.000 0.884 131 R HN 0.135 nan 8.270 nan 0.000 0.447 132 N N 1.356 120.040 118.700 -0.027 0.000 2.389 132 N HA 0.190 4.930 4.740 0.000 0.000 0.237 132 N C -0.509 174.983 175.510 -0.030 0.000 1.148 132 N CA 0.045 53.076 53.050 -0.031 0.000 0.854 132 N CB 0.402 38.872 38.487 -0.028 0.000 1.115 132 N HN 0.232 nan 8.380 nan 0.000 0.492 133 I N 3.460 124.016 120.570 -0.024 0.000 2.389 133 I HA 0.096 4.266 4.170 0.000 0.000 0.295 133 I C -1.588 174.513 176.117 -0.027 0.000 1.117 133 I CA -1.112 60.181 61.300 -0.012 0.000 1.317 133 I CB 0.469 38.477 38.000 0.013 0.000 1.431 133 I HN -0.122 nan 8.210 nan 0.000 0.521 134 P HA 0.333 nan 4.420 nan 0.000 0.279 134 P C -0.264 176.981 177.300 -0.090 0.000 1.276 134 P CA -0.238 62.802 63.100 -0.100 0.000 0.801 134 P CB 1.992 33.625 31.700 -0.111 0.000 1.127 135 E N -0.283 119.795 120.200 -0.204 0.000 3.592 135 E HA 0.275 4.625 4.350 0.000 0.000 0.326 135 E C -0.261 176.251 176.600 -0.147 0.000 0.745 135 E CA -0.136 56.183 56.400 -0.134 0.000 1.407 135 E CB -0.699 28.919 29.700 -0.136 0.000 2.564 135 E HN 0.504 nan 8.360 nan 0.000 0.527 136 F N 1.586 121.525 119.950 -0.018 0.000 2.494 136 F HA 0.244 4.771 4.527 0.000 0.000 0.369 136 F C 0.506 176.266 175.800 -0.068 0.000 1.098 136 F CA -0.478 57.490 58.000 -0.055 0.000 1.154 136 F CB 0.045 39.016 39.000 -0.049 0.000 1.103 136 F HN 0.077 nan 8.300 nan 0.000 0.549 137 I N 3.054 123.629 120.570 0.009 0.000 3.684 137 I HA -0.051 4.119 4.170 0.000 0.000 0.308 137 I C 0.812 176.906 176.117 -0.039 0.000 1.263 137 I CA -0.468 60.808 61.300 -0.040 0.000 1.174 137 I CB -2.316 35.651 38.000 -0.056 0.000 1.021 137 I HN 0.724 nan 8.210 nan 0.000 0.451 138 E N 1.884 122.095 120.200 0.020 0.000 3.645 138 E HA -0.056 4.294 4.350 0.000 0.000 0.326 138 E C -0.060 176.503 176.600 -0.062 0.000 0.836 138 E CA 0.261 56.643 56.400 -0.030 0.000 1.038 138 E CB 0.165 29.917 29.700 0.087 0.000 1.043 138 E HN 0.224 nan 8.360 nan 0.000 0.507 139 V N -1.521 118.336 119.914 -0.096 0.000 3.130 139 V HA 0.330 4.450 4.120 0.000 0.000 0.310 139 V C -0.826 175.290 176.094 0.037 0.000 1.158 139 V CA -1.244 61.039 62.300 -0.030 0.000 1.029 139 V CB 2.242 34.042 31.823 -0.038 0.000 1.057 139 V HN 0.570 nan 8.190 nan 0.000 0.436 140 D N 2.412 122.839 120.400 0.045 0.000 2.455 140 D HA 0.269 4.909 4.640 0.000 0.000 0.234 140 D C 0.218 176.566 176.300 0.080 0.000 1.224 140 D CA 0.349 54.382 54.000 0.054 0.000 0.999 140 D CB 0.923 41.743 40.800 0.034 0.000 1.072 140 D HN 0.485 nan 8.370 nan 0.000 0.514 141 V N 1.909 121.891 119.914 0.112 0.000 2.306 141 V HA 0.080 4.200 4.120 0.000 0.000 0.286 141 V C 1.091 177.228 176.094 0.072 0.000 1.404 141 V CA 0.110 62.482 62.300 0.120 0.000 1.467 141 V CB 0.049 31.989 31.823 0.195 0.000 1.459 141 V HN 0.332 nan 8.190 nan 0.000 0.518 142 S N 1.008 116.738 115.700 0.050 0.000 2.631 142 S HA 0.171 4.641 4.470 0.000 0.000 0.246 142 S C 1.642 176.257 174.600 0.025 0.000 1.068 142 S CA 0.423 58.643 58.200 0.034 0.000 0.995 142 S CB 1.024 64.242 63.200 0.030 0.000 0.944 142 S HN 0.659 nan 8.310 nan 0.000 0.529 143 G N 1.753 110.568 108.800 0.025 0.000 3.814 143 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 143 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 143 G C -0.255 174.654 174.900 0.016 0.000 1.243 143 G CA -0.084 45.026 45.100 0.017 0.000 1.053 143 G HN 0.200 nan 8.290 nan 0.000 0.562 144 L N 1.434 122.668 121.223 0.019 0.000 2.321 144 L HA 0.399 4.739 4.340 0.000 0.000 0.272 144 L C 0.111 176.987 176.870 0.010 0.000 1.050 144 L CA -0.682 54.167 54.840 0.016 0.000 0.893 144 L CB 0.582 42.653 42.059 0.019 0.000 1.272 144 L HN 0.145 nan 8.230 nan 0.000 0.435 145 E N 1.362 121.568 120.200 0.010 0.000 2.409 145 E HA 0.156 4.506 4.350 0.000 0.000 0.257 145 E C 1.345 177.948 176.600 0.006 0.000 1.150 145 E CA -0.004 56.401 56.400 0.007 0.000 0.942 145 E CB 0.901 30.605 29.700 0.008 0.000 0.979 145 E HN 0.395 nan 8.360 nan 0.000 0.447 146 I N 1.265 121.837 120.570 0.004 0.000 2.068 146 I HA -0.306 3.864 4.170 0.000 0.000 0.238 146 I C 1.781 177.901 176.117 0.005 0.000 1.046 146 I CA 1.658 62.959 61.300 0.002 0.000 1.306 146 I CB -0.982 37.019 38.000 0.001 0.000 1.023 146 I HN 0.670 nan 8.210 nan 0.000 0.399 147 G N 0.973 109.778 108.800 0.008 0.000 2.226 147 G HA2 -0.175 3.785 3.960 0.000 0.000 0.166 147 G HA3 -0.175 3.785 3.960 0.000 0.000 0.166 147 G C -0.373 174.538 174.900 0.017 0.000 1.629 147 G CA 0.406 45.512 45.100 0.011 0.000 1.008 147 G HN 0.536 nan 8.290 nan 0.000 0.410 148 D N -0.395 120.017 120.400 0.021 0.000 2.629 148 D HA 0.355 4.995 4.640 0.000 0.000 0.228 148 D C -0.279 176.040 176.300 0.032 0.000 1.127 148 D CA 0.498 54.517 54.000 0.031 0.000 0.855 148 D CB 0.494 41.312 40.800 0.030 0.000 1.180 148 D HN 0.183 nan 8.370 nan 0.000 0.484 149 S N 0.766 116.496 115.700 0.049 0.000 2.575 149 S HA 0.370 4.840 4.470 0.000 0.000 0.278 149 S C 0.180 174.821 174.600 0.069 0.000 1.139 149 S CA -1.192 57.036 58.200 0.046 0.000 0.954 149 S CB 1.238 64.461 63.200 0.038 0.000 1.054 149 S HN 0.657 nan 8.310 nan 0.000 0.483 150 L N 2.797 124.033 121.223 0.022 0.000 2.424 150 L HA 0.251 4.591 4.340 0.000 0.000 0.283 150 L C 0.255 177.150 176.870 0.041 0.000 1.303 150 L CA 0.769 55.579 54.840 -0.050 0.000 0.819 150 L CB -0.059 41.980 42.059 -0.033 0.000 1.066 150 L HN 1.096 nan 8.230 nan 0.000 0.593 151 H N -1.198 117.902 119.070 0.050 0.000 3.634 151 H HA 0.616 5.172 4.556 0.000 0.000 0.302 151 H C 0.138 175.485 175.328 0.032 0.000 1.531 151 H CA -0.061 56.017 56.048 0.049 0.000 1.232 151 H CB -0.552 29.234 29.762 0.039 0.000 1.754 151 H HN 1.313 nan 8.280 nan 0.000 0.874 152 A N 0.077 123.198 122.820 0.501 0.000 5.950 152 A HA -0.100 4.220 4.320 0.000 0.000 0.436 152 A C 0.700 178.337 177.584 0.089 0.000 1.782 152 A CA 1.421 53.630 52.037 0.286 0.000 1.282 152 A CB -1.901 17.298 19.000 0.331 0.000 1.369 152 A HN 1.441 nan 8.150 nan 0.000 0.534 153 S N 0.487 116.217 115.700 0.051 0.000 2.410 153 S HA 0.531 5.001 4.470 0.000 0.000 0.304 153 S C -0.535 174.065 174.600 0.001 0.000 1.095 153 S CA 0.204 58.414 58.200 0.016 0.000 1.089 153 S CB -0.214 62.992 63.200 0.010 0.000 0.968 153 S HN 0.497 nan 8.310 nan 0.000 0.480 154 D N 3.712 124.109 120.400 -0.005 0.000 2.755 154 D HA 0.146 4.786 4.640 0.000 0.000 0.293 154 D C -0.205 176.090 176.300 -0.009 0.000 1.642 154 D CA -0.117 53.875 54.000 -0.014 0.000 0.825 154 D CB 0.022 40.803 40.800 -0.032 0.000 1.303 154 D HN 0.544 nan 8.370 nan 0.000 0.434 155 L N -1.866 119.352 121.223 -0.009 0.000 2.352 155 L HA 0.562 4.902 4.340 0.000 0.000 0.269 155 L C 0.539 177.398 176.870 -0.018 0.000 1.034 155 L CA -1.010 53.821 54.840 -0.015 0.000 0.806 155 L CB 1.654 43.699 42.059 -0.024 0.000 1.244 155 L HN -0.329 nan 8.230 nan 0.000 0.447 156 K N 3.242 123.630 120.400 -0.021 0.000 1.985 156 K HA 0.150 4.470 4.320 0.000 0.000 0.234 156 K C -0.276 176.307 176.600 -0.029 0.000 1.140 156 K CA -0.239 56.035 56.287 -0.022 0.000 1.141 156 K CB -0.561 31.928 32.500 -0.019 0.000 1.165 156 K HN 0.612 nan 8.250 nan 0.000 0.301 157 L N 2.736 123.944 121.223 -0.025 0.000 2.456 157 L HA 0.329 4.669 4.340 0.000 0.000 0.277 157 L C -2.176 174.675 176.870 -0.032 0.000 1.124 157 L CA -1.917 52.906 54.840 -0.028 0.000 0.880 157 L CB -0.245 41.801 42.059 -0.021 0.000 1.192 157 L HN 0.240 nan 8.230 nan 0.000 0.463 158 P HA 0.124 nan 4.420 nan 0.000 0.272 158 P C -2.465 174.813 177.300 -0.037 0.000 1.243 158 P CA -0.635 62.437 63.100 -0.047 0.000 0.803 158 P CB -0.343 31.319 31.700 -0.063 0.000 0.974 159 P HA 0.195 nan 4.420 nan 0.000 0.276 159 P C 0.288 177.572 177.300 -0.028 0.000 1.243 159 P CA 0.745 63.827 63.100 -0.029 0.000 0.768 159 P CB 0.132 31.814 31.700 -0.030 0.000 0.856 160 G N 1.908 110.695 108.800 -0.022 0.000 2.248 160 G HA2 -0.161 3.799 3.960 0.000 0.000 0.263 160 G HA3 -0.161 3.799 3.960 0.000 0.000 0.263 160 G C -0.208 174.680 174.900 -0.021 0.000 1.082 160 G CA -0.498 44.590 45.100 -0.020 0.000 0.863 160 G HN 0.497 nan 8.290 nan 0.000 0.495 161 V N 0.550 120.451 119.914 -0.021 0.000 2.334 161 V HA 0.445 4.565 4.120 0.000 0.000 0.281 161 V C 0.161 176.245 176.094 -0.018 0.000 1.016 161 V CA -0.461 61.826 62.300 -0.022 0.000 0.832 161 V CB 1.486 33.294 31.823 -0.026 0.000 0.999 161 V HN 0.428 nan 8.190 nan 0.000 0.439 162 E N 5.934 126.123 120.200 -0.017 0.000 2.183 162 E HA 0.337 4.687 4.350 0.000 0.000 0.250 162 E C -0.431 176.158 176.600 -0.018 0.000 0.901 162 E CA -0.508 55.884 56.400 -0.014 0.000 0.741 162 E CB 1.524 31.217 29.700 -0.010 0.000 1.182 162 E HN 0.704 nan 8.360 nan 0.000 0.425 163 L N -0.358 120.855 121.223 -0.018 0.000 2.342 163 L HA 0.537 4.877 4.340 0.000 0.000 0.285 163 L C 0.473 177.332 176.870 -0.018 0.000 1.095 163 L CA -0.559 54.268 54.840 -0.021 0.000 0.843 163 L CB 0.608 42.657 42.059 -0.016 0.000 1.201 163 L HN 0.364 nan 8.230 nan 0.000 0.445 164 A N 4.012 126.817 122.820 -0.026 0.000 3.019 164 A HA 0.400 4.720 4.320 0.000 0.000 0.262 164 A C 1.049 178.628 177.584 -0.008 0.000 1.509 164 A CA -0.259 51.768 52.037 -0.016 0.000 1.159 164 A CB -0.316 18.672 19.000 -0.021 0.000 1.042 164 A HN 0.739 nan 8.150 nan 0.000 0.641 165 V N -0.088 119.823 119.914 -0.005 0.000 2.597 165 V HA -0.015 4.105 4.120 0.000 0.000 0.220 165 V C 2.227 178.327 176.094 0.010 0.000 1.134 165 V CA 2.036 64.339 62.300 0.006 0.000 1.159 165 V CB 0.011 31.825 31.823 -0.014 0.000 0.788 165 V HN 0.763 nan 8.190 nan 0.000 0.502 166 S N -0.445 115.257 115.700 0.002 0.000 3.608 166 S HA 0.222 4.692 4.470 0.000 0.000 0.234 166 S C -1.606 173.001 174.600 0.012 0.000 1.077 166 S CA 0.232 58.437 58.200 0.009 0.000 0.827 166 S CB -0.900 62.303 63.200 0.005 0.000 0.964 166 S HN 0.560 nan 8.310 nan 0.000 0.547 167 P HA 0.595 nan 4.420 nan 0.000 0.215 167 P C -0.501 176.824 177.300 0.041 0.000 1.872 167 P CA 0.150 63.260 63.100 0.017 0.000 0.996 167 P CB 1.261 32.970 31.700 0.014 0.000 1.772 168 E N 0.495 120.717 120.200 0.037 0.000 2.434 168 E HA 0.047 4.397 4.350 0.000 0.000 0.207 168 E C 0.596 177.208 176.600 0.019 0.000 0.929 168 E CA 0.036 56.472 56.400 0.060 0.000 1.001 168 E CB 0.064 29.782 29.700 0.029 0.000 1.016 168 E HN 0.415 nan 8.360 nan 0.000 0.502 169 E N 0.525 120.720 120.200 -0.009 0.000 2.534 169 E HA -0.044 4.306 4.350 0.000 0.000 0.264 169 E C -0.618 175.971 176.600 -0.019 0.000 0.981 169 E CA 0.363 56.743 56.400 -0.034 0.000 0.948 169 E CB 0.490 30.163 29.700 -0.045 0.000 0.934 169 E HN -0.010 nan 8.360 nan 0.000 0.459 170 T N 5.111 119.657 114.554 -0.012 0.000 2.901 170 T HA 0.123 4.473 4.350 0.000 0.000 0.301 170 T C 1.285 176.071 174.700 0.143 0.000 1.012 170 T CA -0.074 62.074 62.100 0.080 0.000 1.135 170 T CB 0.397 69.291 68.868 0.044 0.000 0.936 170 T HN 0.528 nan 8.240 nan 0.000 0.539 171 I N 0.405 121.088 120.570 0.188 0.000 2.512 171 I HA 0.609 4.779 4.170 0.000 0.000 0.247 171 I C 0.830 177.117 176.117 0.283 0.000 1.094 171 I CA -0.136 61.301 61.300 0.228 0.000 1.427 171 I CB 0.001 38.130 38.000 0.215 0.000 1.149 171 I HN 0.597 nan 8.210 nan 0.000 0.438 172 A N 0.325 123.267 122.820 0.205 0.000 2.586 172 A HA 0.899 5.219 4.320 0.000 0.000 0.290 172 A C -1.315 176.299 177.584 0.050 0.000 1.086 172 A CA -0.026 52.051 52.037 0.068 0.000 0.665 172 A CB 1.055 20.012 19.000 -0.071 0.000 1.279 172 A HN 0.813 nan 8.150 nan 0.000 0.423 173 A N -0.959 121.849 122.820 -0.020 0.000 2.540 173 A HA 0.704 5.024 4.320 0.000 0.000 0.291 173 A C -1.786 175.779 177.584 -0.031 0.000 1.083 173 A CA -0.180 51.858 52.037 0.002 0.000 0.650 173 A CB 0.495 19.516 19.000 0.034 0.000 1.292 173 A HN 1.793 nan 8.150 nan 0.000 0.435 174 V N 0.957 120.863 119.914 -0.013 0.000 2.495 174 V HA 0.648 4.768 4.120 0.000 0.000 0.298 174 V C -0.157 175.931 176.094 -0.010 0.000 1.031 174 V CA -0.270 62.018 62.300 -0.020 0.000 0.871 174 V CB 1.311 33.127 31.823 -0.012 0.000 0.988 174 V HN 1.428 nan 8.190 nan 0.000 0.432 175 V N 3.746 123.650 119.914 -0.016 0.000 2.864 175 V HA 0.795 4.915 4.120 0.000 0.000 0.314 175 V C -2.568 173.520 176.094 -0.010 0.000 1.073 175 V CA -2.407 59.887 62.300 -0.010 0.000 0.956 175 V CB 2.021 33.837 31.823 -0.012 0.000 1.023 175 V HN 0.682 nan 8.190 nan 0.000 0.435 176 P HA 0.431 nan 4.420 nan 0.000 0.274 176 P C -2.688 174.608 177.300 -0.007 0.000 1.246 176 P CA -1.144 61.953 63.100 -0.005 0.000 0.795 176 P CB 0.309 32.007 31.700 -0.003 0.000 1.006 177 P HA 0.391 nan 4.420 nan 0.000 0.284 177 P C -0.568 176.729 177.300 -0.005 0.000 1.287 177 P CA -0.303 62.793 63.100 -0.006 0.000 0.824 177 P CB 0.992 32.688 31.700 -0.006 0.000 1.180 178 E N -0.047 120.150 120.200 -0.005 0.000 2.254 178 E HA 0.487 4.837 4.350 0.000 0.000 0.261 178 E C -0.006 176.592 176.600 -0.003 0.000 1.051 178 E CA 0.055 56.452 56.400 -0.004 0.000 0.902 178 E CB 0.619 30.317 29.700 -0.004 0.000 1.168 178 E HN 0.583 nan 8.360 nan 0.000 0.423 179 D N -2.062 118.336 120.400 -0.003 0.000 4.671 179 D HA -0.042 4.598 4.640 0.000 0.000 0.372 179 D C -1.091 175.208 176.300 -0.002 0.000 1.721 179 D CA -0.542 53.456 54.000 -0.002 0.000 0.994 179 D CB -0.005 40.794 40.800 -0.002 0.000 1.509 179 D HN 0.134 nan 8.370 nan 0.000 0.639 180 V N 1.157 121.070 119.914 -0.002 0.000 2.162 180 V HA 0.310 4.430 4.120 0.000 0.000 0.255 180 V C 0.603 176.697 176.094 -0.001 0.000 1.304 180 V CA 0.232 62.531 62.300 -0.001 0.000 1.198 180 V CB -0.365 31.458 31.823 -0.001 0.000 1.333 180 V HN 0.549 nan 8.190 nan 0.000 0.493 181 E N 2.338 122.538 120.200 -0.001 0.000 2.869 181 E HA 0.159 4.509 4.350 0.000 0.000 0.207 181 E C 0.099 176.698 176.600 -0.001 0.000 0.986 181 E CA -0.467 55.932 56.400 -0.001 0.000 1.131 181 E CB 0.318 30.017 29.700 -0.001 0.000 1.098 181 E HN 0.328 nan 8.360 nan 0.000 0.459 182 K N 1.434 121.834 120.400 -0.001 0.000 2.480 182 K HA 0.118 4.438 4.320 0.000 0.000 0.241 182 K C -0.146 176.453 176.600 -0.001 0.000 1.261 182 K CA -0.249 56.037 56.287 -0.001 0.000 1.193 182 K CB -0.166 32.333 32.500 -0.001 0.000 1.598 182 K HN 0.179 nan 8.250 nan 0.000 0.278 183 L N 1.850 123.073 121.223 -0.001 0.000 2.449 183 L HA 0.229 4.569 4.340 0.000 0.000 0.255 183 L C -0.057 176.812 176.870 -0.001 0.000 1.167 183 L CA -0.345 54.495 54.840 -0.001 0.000 1.090 183 L CB -0.077 41.982 42.059 -0.000 0.000 1.385 183 L HN 0.385 nan 8.230 nan 0.000 0.411 184 A N 2.619 125.438 122.820 -0.001 0.000 2.567 184 A HA 0.367 4.687 4.320 0.000 0.000 0.240 184 A C 0.362 177.946 177.584 -0.001 0.000 1.053 184 A CA 0.462 52.499 52.037 -0.001 0.000 0.755 184 A CB 0.156 19.155 19.000 -0.001 0.000 0.978 184 A HN 0.741 nan 8.150 nan 0.000 0.507 185 E N 0.032 120.231 120.200 -0.001 0.000 2.164 185 E HA 0.454 4.804 4.350 0.000 0.000 0.240 185 E C -0.455 176.144 176.600 -0.001 0.000 1.335 185 E CA 0.106 56.505 56.400 -0.001 0.000 0.935 185 E CB 0.594 30.293 29.700 -0.001 0.000 1.711 185 E HN 0.709 nan 8.360 nan 0.000 0.510 186 E N -0.645 119.555 120.200 -0.001 0.000 2.378 186 E HA 0.777 5.127 4.350 0.000 0.000 0.173 186 E C -0.267 176.333 176.600 -0.001 0.000 0.853 186 E CA -0.153 56.246 56.400 -0.001 0.000 0.866 186 E CB 0.723 30.423 29.700 -0.001 0.000 2.077 186 E HN 0.487 nan 8.360 nan 0.000 0.408 187 A N -0.130 122.690 122.820 -0.001 0.000 1.690 187 A HA 0.745 5.065 4.320 0.000 0.000 0.213 187 A C 0.392 177.976 177.584 -0.000 0.000 1.785 187 A CA 1.179 53.215 52.037 -0.001 0.000 1.230 187 A CB 0.312 19.312 19.000 -0.001 0.000 1.175 187 A HN 1.182 nan 8.150 nan 0.000 0.468 188 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