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 1eo8_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIILTQSPAI MSASPGEKVT MTcSASSDIS XYMHWYQQKS DTSPKIWIYD DATA SEQUENCE TSKLASGVPA RFSGSGSGTS YSLTISTMEA EDAATYYcHQ RSSYPXTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS KIQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 1 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 2 I N 2.585 123.177 120.570 0.036 0.000 2.850 2 I HA 0.297 4.466 4.170 -0.000 0.000 0.282 2 I C -0.795 175.331 176.117 0.014 0.000 1.629 2 I CA -0.385 60.926 61.300 0.018 0.000 0.792 2 I CB 1.149 39.147 38.000 -0.003 0.000 1.776 2 I HN 0.009 nan 8.210 nan 0.000 0.578 3 I N 3.971 124.558 120.570 0.028 0.000 2.662 3 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 3 I C 0.090 176.227 176.117 0.032 0.000 1.161 3 I CA 0.476 61.797 61.300 0.036 0.000 1.415 3 I CB 0.101 38.126 38.000 0.040 0.000 1.385 3 I HN 0.232 nan 8.210 nan 0.000 0.552 4 L N 7.073 128.316 121.223 0.034 0.000 2.260 4 L HA 0.283 4.623 4.340 -0.000 0.000 0.289 4 L C 0.456 177.353 176.870 0.044 0.000 1.057 4 L CA -0.432 54.423 54.840 0.024 0.000 0.811 4 L CB 0.869 42.924 42.059 -0.006 0.000 1.184 4 L HN 0.646 nan 8.230 nan 0.000 0.429 5 T N -0.048 114.534 114.554 0.047 0.000 3.262 5 T HA 0.185 4.535 4.350 -0.000 0.000 0.374 5 T C -0.142 174.594 174.700 0.060 0.000 1.504 5 T CA -0.727 61.404 62.100 0.053 0.000 1.158 5 T CB 0.616 69.514 68.868 0.050 0.000 1.157 5 T HN 0.608 nan 8.240 nan 0.000 0.644 6 Q N 1.969 121.802 119.800 0.054 0.000 2.314 6 Q HA 0.412 4.752 4.340 -0.000 0.000 0.257 6 Q C -0.256 175.789 176.000 0.076 0.000 0.975 6 Q CA -0.450 55.394 55.803 0.069 0.000 0.933 6 Q CB 0.767 29.519 28.738 0.024 0.000 1.195 6 Q HN 0.536 nan 8.270 nan 0.000 0.426 7 S N 3.793 119.547 115.700 0.090 0.000 2.733 7 S HA 0.272 4.741 4.470 -0.000 0.000 0.247 7 S C -2.359 172.277 174.600 0.059 0.000 1.043 7 S CA -0.568 57.673 58.200 0.068 0.000 1.066 7 S CB 0.597 63.829 63.200 0.052 0.000 1.045 7 S HN 0.669 nan 8.310 nan 0.000 0.586 8 P HA 0.238 nan 4.420 nan 0.000 0.269 8 P C 0.350 177.675 177.300 0.041 0.000 1.252 8 P CA 0.144 63.272 63.100 0.047 0.000 0.780 8 P CB 1.027 32.754 31.700 0.045 0.000 0.829 9 A N 4.729 127.567 122.820 0.030 0.000 1.929 9 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 9 A C 0.865 178.461 177.584 0.020 0.000 1.176 9 A CA 1.234 53.284 52.037 0.022 0.000 0.628 9 A CB -0.351 18.660 19.000 0.019 0.000 0.816 9 A HN 0.507 nan 8.150 nan 0.000 0.444 10 I N -1.199 119.384 120.570 0.021 0.000 2.828 10 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 10 I C -0.877 175.255 176.117 0.024 0.000 1.101 10 I CA -0.568 60.747 61.300 0.025 0.000 1.031 10 I CB 2.121 40.134 38.000 0.022 0.000 1.231 10 I HN 0.071 nan 8.210 nan 0.000 0.427 11 M N 3.057 122.675 119.600 0.029 0.000 2.378 11 M HA 0.326 4.806 4.480 -0.000 0.000 0.289 11 M C -1.201 175.120 176.300 0.034 0.000 1.136 11 M CA -0.351 54.960 55.300 0.020 0.000 0.917 11 M CB 2.135 34.735 32.600 -0.000 0.000 1.669 11 M HN 0.560 nan 8.290 nan 0.000 0.461 12 S N 2.260 117.980 115.700 0.034 0.000 2.605 12 S HA 0.949 5.419 4.470 -0.000 0.000 0.308 12 S C -1.195 173.426 174.600 0.035 0.000 1.113 12 S CA -0.304 57.929 58.200 0.055 0.000 1.049 12 S CB 1.058 64.300 63.200 0.069 0.000 1.001 12 S HN 0.844 nan 8.310 nan 0.000 0.480 13 A N 3.381 126.219 122.820 0.031 0.000 2.566 13 A HA 0.893 5.213 4.320 -0.000 0.000 0.292 13 A C -0.613 176.977 177.584 0.011 0.000 1.112 13 A CA -0.776 51.266 52.037 0.009 0.000 0.707 13 A CB 1.578 20.566 19.000 -0.020 0.000 1.302 13 A HN 0.797 nan 8.150 nan 0.000 0.409 14 S N 0.810 116.510 115.700 -0.001 0.000 2.638 14 S HA 0.713 5.183 4.470 -0.000 0.000 0.298 14 S C -2.802 171.786 174.600 -0.020 0.000 1.111 14 S CA -1.351 56.845 58.200 -0.006 0.000 1.027 14 S CB 1.114 64.315 63.200 0.001 0.000 1.064 14 S HN 0.514 nan 8.310 nan 0.000 0.525 15 P HA 0.152 nan 4.420 nan 0.000 0.266 15 P C 1.104 178.387 177.300 -0.027 0.000 1.186 15 P CA 1.396 64.481 63.100 -0.026 0.000 0.767 15 P CB 0.087 31.774 31.700 -0.023 0.000 0.820 16 G N 1.281 110.061 108.800 -0.034 0.000 2.284 16 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 16 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 16 G C 0.332 175.205 174.900 -0.045 0.000 0.997 16 G CA 0.229 45.307 45.100 -0.037 0.000 0.621 16 G HN 0.649 nan 8.290 nan 0.000 0.534 17 E N 1.182 121.355 120.200 -0.044 0.000 2.366 17 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 17 E C 0.778 177.335 176.600 -0.071 0.000 1.015 17 E CA -0.218 56.154 56.400 -0.047 0.000 0.906 17 E CB 0.280 29.958 29.700 -0.036 0.000 0.979 17 E HN 0.467 nan 8.360 nan 0.000 0.443 18 K N 2.693 123.051 120.400 -0.069 0.000 2.295 18 K HA 0.216 4.536 4.320 -0.000 0.000 0.270 18 K C -1.200 175.342 176.600 -0.097 0.000 1.011 18 K CA -0.448 55.785 56.287 -0.090 0.000 0.953 18 K CB 0.883 33.339 32.500 -0.074 0.000 0.956 18 K HN 0.260 nan 8.250 nan 0.000 0.477 19 V N 2.316 122.151 119.914 -0.131 0.000 2.925 19 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 19 V C -1.047 174.961 176.094 -0.144 0.000 1.104 19 V CA -0.770 61.449 62.300 -0.134 0.000 0.954 19 V CB 2.542 34.259 31.823 -0.177 0.000 1.022 19 V HN 0.995 nan 8.190 nan 0.000 0.427 20 T N 5.131 119.617 114.554 -0.112 0.000 3.172 20 T HA 0.553 4.903 4.350 -0.000 0.000 0.320 20 T C -0.784 173.880 174.700 -0.059 0.000 1.085 20 T CA -0.522 61.517 62.100 -0.100 0.000 1.052 20 T CB 1.287 70.118 68.868 -0.062 0.000 1.107 20 T HN 0.753 nan 8.240 nan 0.000 0.458 21 M N 1.101 120.669 119.600 -0.054 0.000 2.464 21 M HA 0.759 5.239 4.480 -0.000 0.000 0.308 21 M C -1.029 175.392 176.300 0.202 0.000 1.127 21 M CA -0.661 54.678 55.300 0.064 0.000 0.913 21 M CB 2.001 34.654 32.600 0.090 0.000 1.689 21 M HN 0.346 nan 8.290 nan 0.000 0.445 22 T N 1.498 116.192 114.554 0.235 0.000 2.945 22 T HA 0.639 4.989 4.350 -0.000 0.000 0.286 22 T C -1.147 173.743 174.700 0.315 0.000 1.025 22 T CA -0.539 61.733 62.100 0.285 0.000 1.039 22 T CB 1.776 70.742 68.868 0.163 0.000 1.068 22 T HN 0.860 nan 8.240 nan 0.000 0.497 23 c N 1.781 120.562 118.600 0.302 0.000 2.701 23 c HA 0.732 5.302 4.570 -0.000 0.000 0.336 23 c C -0.874 173.321 174.090 0.176 0.000 1.123 23 c CA -0.375 56.054 56.329 0.167 0.000 1.326 23 c CB 0.361 42.867 42.510 -0.006 0.000 1.833 23 c HN 0.874 nan 8.230 nan 0.000 0.473 24 S N 3.230 119.001 115.700 0.117 0.000 2.500 24 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 24 S C -0.229 174.421 174.600 0.084 0.000 1.092 24 S CA -0.368 57.904 58.200 0.119 0.000 1.030 24 S CB 1.740 64.993 63.200 0.088 0.000 1.031 24 S HN 1.228 nan 8.310 nan 0.000 0.483 25 A N 1.758 124.636 122.820 0.098 0.000 2.304 25 A HA 0.592 4.911 4.320 -0.000 0.000 0.301 25 A C 0.701 178.315 177.584 0.051 0.000 1.132 25 A CA -0.691 51.382 52.037 0.060 0.000 0.819 25 A CB 0.326 19.367 19.000 0.068 0.000 1.094 25 A HN 0.945 nan 8.150 nan 0.000 0.492 26 S N 1.177 116.899 115.700 0.037 0.000 2.849 26 S HA 0.518 4.988 4.470 -0.000 0.000 0.244 26 S C 0.312 174.930 174.600 0.029 0.000 1.297 26 S CA 0.303 58.523 58.200 0.033 0.000 1.241 26 S CB -0.585 62.634 63.200 0.031 0.000 0.958 26 S HN 1.195 nan 8.310 nan 0.000 0.489 27 S N 0.230 115.949 115.700 0.032 0.000 3.893 27 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 27 S C -2.373 172.248 174.600 0.035 0.000 1.141 27 S CA -0.435 57.781 58.200 0.028 0.000 1.646 27 S CB -0.075 63.138 63.200 0.023 0.000 1.605 27 S HN 0.506 nan 8.310 nan 0.000 0.297 28 D N 1.150 121.570 120.400 0.032 0.000 2.934 28 D HA 0.655 5.295 4.640 -0.000 0.000 0.230 28 D C -0.958 175.367 176.300 0.041 0.000 1.204 28 D CA -0.300 53.727 54.000 0.044 0.000 0.873 28 D CB 1.643 42.459 40.800 0.027 0.000 1.645 28 D HN 0.683 nan 8.370 nan 0.000 0.502 29 I N -1.183 119.433 120.570 0.077 0.000 3.108 29 I HA 0.694 4.864 4.170 -0.000 0.000 0.312 29 I C -0.307 175.847 176.117 0.062 0.000 1.095 29 I CA -0.639 60.682 61.300 0.034 0.000 1.000 29 I CB 2.125 40.092 38.000 -0.056 0.000 1.229 29 I HN 0.091 nan 8.210 nan 0.000 0.454 33 M N 2.815 122.122 119.600 -0.488 0.000 2.383 33 M HA 0.416 4.896 4.480 -0.000 0.000 0.325 33 M C -1.177 174.869 176.300 -0.423 0.000 1.092 33 M CA -0.543 54.383 55.300 -0.624 0.000 0.961 33 M CB 1.502 33.761 32.600 -0.568 0.000 1.672 33 M HN 0.701 nan 8.290 nan 0.000 0.438 34 H N 1.268 120.334 119.070 -0.006 0.000 2.524 34 H HA 0.409 4.965 4.556 -0.000 0.000 0.353 34 H C -1.444 173.963 175.328 0.132 0.000 1.136 34 H CA -0.293 55.852 56.048 0.163 0.000 1.193 34 H CB 1.161 31.024 29.762 0.168 0.000 1.558 34 H HN 0.631 nan 8.280 nan 0.000 0.515 35 W N 2.340 123.804 121.300 0.273 0.000 2.538 35 W HA 0.345 5.005 4.660 -0.000 0.000 0.322 35 W C -0.876 175.794 176.519 0.252 0.000 1.028 35 W CA -0.588 56.954 57.345 0.328 0.000 1.228 35 W CB 0.837 30.513 29.460 0.359 0.000 1.356 35 W HN 0.442 nan 8.180 nan 0.000 0.452 36 Y N 2.091 122.687 120.300 0.494 0.000 2.360 36 Y HA 0.303 4.852 4.550 -0.000 0.000 0.337 36 Y C 0.473 176.468 175.900 0.159 0.000 1.039 36 Y CA -0.853 57.430 58.100 0.304 0.000 1.109 36 Y CB 1.659 40.225 38.460 0.178 0.000 1.201 36 Y HN 0.312 nan 8.280 nan 0.000 0.458 37 Q N 3.374 123.191 119.800 0.028 0.000 2.230 37 Q HA 0.377 4.717 4.340 -0.000 0.000 0.253 37 Q C -1.364 174.467 176.000 -0.282 0.000 0.919 37 Q CA -0.765 54.697 55.803 -0.568 0.000 0.908 37 Q CB 1.467 29.396 28.738 -1.348 0.000 1.245 37 Q HN 0.769 nan 8.270 nan 0.000 0.437 38 Q N 3.200 122.837 119.800 -0.273 0.000 2.269 38 Q HA 0.337 4.677 4.340 -0.000 0.000 0.263 38 Q C -1.621 174.310 176.000 -0.115 0.000 0.983 38 Q CA -0.470 55.268 55.803 -0.109 0.000 0.777 38 Q CB 1.620 30.381 28.738 0.039 0.000 1.273 38 Q HN 0.580 nan 8.270 nan 0.000 0.440 39 K N 0.967 121.297 120.400 -0.117 0.000 2.168 39 K HA 0.502 4.822 4.320 -0.000 0.000 0.239 39 K C -0.293 176.281 176.600 -0.044 0.000 0.999 39 K CA -0.722 55.516 56.287 -0.082 0.000 0.900 39 K CB 1.432 33.880 32.500 -0.088 0.000 1.111 39 K HN 0.511 nan 8.250 nan 0.000 0.452 40 S N 1.928 117.610 115.700 -0.029 0.000 2.568 40 S HA -0.024 4.445 4.470 -0.000 0.000 0.282 40 S C -0.663 173.923 174.600 -0.022 0.000 1.338 40 S CA 0.102 58.292 58.200 -0.017 0.000 1.045 40 S CB 0.062 63.258 63.200 -0.008 0.000 0.873 40 S HN 0.664 nan 8.310 nan 0.000 0.516 41 D N 1.090 121.478 120.400 -0.020 0.000 2.735 41 D HA -0.126 4.514 4.640 -0.000 0.000 0.235 41 D C 0.002 176.284 176.300 -0.030 0.000 1.175 41 D CA 1.467 55.453 54.000 -0.024 0.000 0.683 41 D CB -1.843 38.946 40.800 -0.018 0.000 1.008 41 D HN 0.726 nan 8.370 nan 0.000 0.416 42 T N -3.738 110.792 114.554 -0.040 0.000 2.886 42 T HA 0.519 4.869 4.350 -0.000 0.000 0.330 42 T C -0.130 174.533 174.700 -0.060 0.000 1.488 42 T CA -0.951 61.124 62.100 -0.042 0.000 1.054 42 T CB 1.553 70.400 68.868 -0.035 0.000 1.348 42 T HN -0.108 nan 8.240 nan 0.000 0.489 43 S N 2.377 118.042 115.700 -0.059 0.000 2.580 43 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 43 S C -2.182 172.375 174.600 -0.072 0.000 1.329 43 S CA -0.710 57.439 58.200 -0.085 0.000 1.036 43 S CB -0.058 63.101 63.200 -0.068 0.000 0.919 43 S HN 0.605 nan 8.310 nan 0.000 0.515 44 P HA 0.135 nan 4.420 nan 0.000 0.267 44 P C -0.657 176.732 177.300 0.150 0.000 1.200 44 P CA 0.114 63.184 63.100 -0.048 0.000 0.772 44 P CB 0.397 31.928 31.700 -0.281 0.000 0.855 45 K N 1.936 122.486 120.400 0.249 0.000 2.270 45 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 45 K C -0.325 176.493 176.600 0.363 0.000 0.936 45 K CA -1.097 55.365 56.287 0.292 0.000 0.809 45 K CB 1.625 34.295 32.500 0.283 0.000 1.131 45 K HN 0.305 nan 8.250 nan 0.000 0.427 46 I N 2.637 123.309 120.570 0.171 0.000 2.533 46 I HA -0.085 4.085 4.170 -0.000 0.000 0.284 46 I C 0.325 176.542 176.117 0.168 0.000 1.109 46 I CA 0.521 61.739 61.300 -0.137 0.000 1.412 46 I CB 0.159 38.020 38.000 -0.232 0.000 1.396 46 I HN 0.751 nan 8.210 nan 0.000 0.543 47 W N 6.756 128.015 121.300 -0.069 0.000 2.922 47 W HA 0.344 5.004 4.660 -0.000 0.000 0.260 47 W C -0.093 176.455 176.519 0.048 0.000 1.088 47 W CA -0.104 57.222 57.345 -0.032 0.000 1.694 47 W CB 0.478 29.923 29.460 -0.025 0.000 1.064 47 W HN 0.196 nan 8.180 nan 0.000 0.611 48 I N 1.629 122.399 120.570 0.333 0.000 2.500 48 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 48 I C -0.845 175.509 176.117 0.394 0.000 1.063 48 I CA -1.026 60.434 61.300 0.267 0.000 1.062 48 I CB 1.411 39.550 38.000 0.231 0.000 1.223 48 I HN -0.153 nan 8.210 nan 0.000 0.435 49 Y N 3.121 123.536 120.300 0.192 0.000 2.568 49 Y HA 0.543 5.093 4.550 -0.000 0.000 0.327 49 Y C 0.370 176.446 175.900 0.293 0.000 1.163 49 Y CA -1.509 56.781 58.100 0.316 0.000 1.219 49 Y CB 0.451 38.988 38.460 0.129 0.000 1.308 49 Y HN 0.532 nan 8.280 nan 0.000 0.503 50 D N 0.906 121.520 120.400 0.356 0.000 2.701 50 D HA -0.232 4.408 4.640 -0.000 0.000 0.235 50 D C 0.700 177.143 176.300 0.239 0.000 1.155 50 D CA 1.612 55.733 54.000 0.203 0.000 0.649 50 D CB -1.498 39.290 40.800 -0.020 0.000 1.050 50 D HN 0.945 nan 8.370 nan 0.000 0.425 51 T N -3.085 111.588 114.554 0.198 0.000 12.380 51 T HA -0.345 4.004 4.350 -0.000 0.000 0.415 51 T C 1.183 176.000 174.700 0.195 0.000 1.471 51 T CA 2.826 65.074 62.100 0.247 0.000 2.420 51 T CB -1.357 67.684 68.868 0.289 0.000 2.818 51 T HN 0.612 nan 8.240 nan 0.000 0.798 52 S N 0.435 116.185 115.700 0.084 0.000 2.787 52 S HA 0.342 4.812 4.470 -0.000 0.000 0.255 52 S C 0.020 174.581 174.600 -0.066 0.000 1.051 52 S CA -0.642 57.572 58.200 0.024 0.000 1.124 52 S CB 0.560 63.777 63.200 0.028 0.000 1.104 52 S HN 0.592 nan 8.310 nan 0.000 0.623 53 K N 2.063 122.336 120.400 -0.212 0.000 2.172 53 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 53 K C -0.678 175.777 176.600 -0.241 0.000 1.013 53 K CA -0.442 55.642 56.287 -0.338 0.000 0.913 53 K CB 1.331 33.407 32.500 -0.708 0.000 1.055 53 K HN 0.256 nan 8.250 nan 0.000 0.461 54 L N 2.295 123.458 121.223 -0.100 0.000 2.350 54 L HA 0.343 4.682 4.340 -0.000 0.000 0.275 54 L C 0.675 177.564 176.870 0.031 0.000 1.099 54 L CA -0.701 54.098 54.840 -0.069 0.000 0.808 54 L CB 1.167 43.155 42.059 -0.118 0.000 1.149 54 L HN 0.737 nan 8.230 nan 0.000 0.442 55 A N 2.108 124.910 122.820 -0.030 0.000 2.280 55 A HA 0.251 4.571 4.320 -0.000 0.000 0.268 55 A C 0.411 177.906 177.584 -0.148 0.000 1.111 55 A CA -0.269 51.749 52.037 -0.031 0.000 0.814 55 A CB 0.509 19.447 19.000 -0.102 0.000 1.093 55 A HN 0.653 nan 8.150 nan 0.000 0.498 56 S N -0.705 114.924 115.700 -0.119 0.000 2.509 56 S HA 0.420 4.890 4.470 -0.000 0.000 0.287 56 S C 1.330 175.829 174.600 -0.168 0.000 1.248 56 S CA 1.141 59.273 58.200 -0.115 0.000 1.089 56 S CB -0.452 62.702 63.200 -0.076 0.000 0.900 56 S HN 2.260 nan 8.310 nan 0.000 0.496 57 G N 3.316 112.017 108.800 -0.165 0.000 2.279 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.223 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.223 57 G C 0.176 174.905 174.900 -0.284 0.000 1.015 57 G CA -0.113 44.885 45.100 -0.170 0.000 0.621 57 G HN 0.878 nan 8.290 nan 0.000 0.506 58 V N 3.995 123.589 119.914 -0.534 0.000 2.475 58 V HA 0.254 4.374 4.120 -0.000 0.000 0.292 58 V C -0.923 174.982 176.094 -0.315 0.000 1.003 58 V CA -0.174 61.615 62.300 -0.852 0.000 1.120 58 V CB 0.595 31.670 31.823 -1.246 0.000 0.937 58 V HN 0.274 nan 8.190 nan 0.000 0.476 59 P HA 0.007 nan 4.420 nan 0.000 0.269 59 P C 0.623 178.030 177.300 0.177 0.000 1.205 59 P CA 0.315 63.496 63.100 0.135 0.000 0.780 59 P CB 0.582 32.467 31.700 0.308 0.000 0.858 60 A N 3.317 126.203 122.820 0.110 0.000 2.067 60 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 60 A C 1.781 179.422 177.584 0.094 0.000 1.158 60 A CA 1.151 53.237 52.037 0.082 0.000 0.661 60 A CB -0.895 18.128 19.000 0.037 0.000 0.801 60 A HN 0.669 nan 8.150 nan 0.000 0.452 61 R N -1.791 118.764 120.500 0.092 0.000 2.377 61 R HA 0.031 4.371 4.340 -0.000 0.000 0.207 61 R C -0.601 175.606 176.300 -0.155 0.000 1.075 61 R CA 0.400 56.474 56.100 -0.043 0.000 1.035 61 R CB -0.598 29.637 30.300 -0.108 0.000 0.857 61 R HN 0.362 nan 8.270 nan 0.000 0.475 62 F N 1.030 120.996 119.950 0.026 0.000 2.425 62 F HA 0.436 4.963 4.527 -0.000 0.000 0.331 62 F C 0.432 176.216 175.800 -0.026 0.000 1.085 62 F CA -0.340 57.678 58.000 0.029 0.000 1.028 62 F CB 1.938 41.010 39.000 0.121 0.000 1.177 62 F HN 0.077 nan 8.300 nan 0.000 0.487 63 S N 0.233 116.017 115.700 0.139 0.000 2.587 63 S HA 0.883 5.353 4.470 -0.000 0.000 0.269 63 S C -0.919 173.666 174.600 -0.024 0.000 1.154 63 S CA -0.863 57.361 58.200 0.039 0.000 0.824 63 S CB 1.524 64.723 63.200 -0.001 0.000 1.118 63 S HN 1.037 nan 8.310 nan 0.000 0.462 64 G N -0.016 108.772 108.800 -0.019 0.000 2.696 64 G HA2 0.791 4.751 3.960 -0.000 0.000 0.295 64 G HA3 0.791 4.751 3.960 -0.000 0.000 0.295 64 G C -1.037 173.898 174.900 0.058 0.000 1.398 64 G CA -0.368 44.716 45.100 -0.027 0.000 0.920 64 G HN 1.586 nan 8.290 nan 0.000 0.492 65 S N -1.241 114.530 115.700 0.118 0.000 2.643 65 S HA 0.980 5.450 4.470 -0.000 0.000 0.270 65 S C -0.136 174.560 174.600 0.160 0.000 1.166 65 S CA -0.260 58.009 58.200 0.115 0.000 0.815 65 S CB 1.632 64.850 63.200 0.028 0.000 1.139 65 S HN 2.557 nan 8.310 nan 0.000 0.472 66 G N -0.266 108.512 108.800 -0.036 0.000 2.369 66 G HA2 0.486 4.446 3.960 -0.000 0.000 0.307 66 G HA3 0.486 4.446 3.960 -0.000 0.000 0.307 66 G C -0.164 174.393 174.900 -0.572 0.000 1.327 66 G CA 0.563 45.374 45.100 -0.482 0.000 0.963 66 G HN 2.076 nan 8.290 nan 0.000 0.590 67 S N -2.672 112.500 115.700 -0.880 0.000 2.184 67 S HA 0.441 4.911 4.470 -0.000 0.000 0.253 67 S C 1.183 175.619 174.600 -0.275 0.000 0.950 67 S CA 1.067 59.034 58.200 -0.388 0.000 1.541 67 S CB 0.058 63.135 63.200 -0.204 0.000 1.172 67 S HN 2.201 nan 8.310 nan 0.000 0.577 68 G N 1.584 110.156 108.800 -0.381 0.000 2.477 68 G HA2 0.412 4.372 3.960 -0.000 0.000 0.197 68 G HA3 0.412 4.372 3.960 -0.000 0.000 0.197 68 G C 0.784 175.696 174.900 0.019 0.000 1.860 68 G CA 0.878 45.908 45.100 -0.116 0.000 0.714 68 G HN 0.271 nan 8.290 nan 0.000 0.782 69 T N 0.664 115.209 114.554 -0.014 0.000 3.045 69 T HA 0.283 4.633 4.350 -0.000 0.000 0.239 69 T C 1.119 175.895 174.700 0.127 0.000 1.008 69 T CA 0.418 62.570 62.100 0.087 0.000 1.143 69 T CB 0.069 68.963 68.868 0.044 0.000 0.894 69 T HN 0.173 nan 8.240 nan 0.000 0.451 70 S N 0.890 116.583 115.700 -0.013 0.000 2.537 70 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 70 S C -1.354 173.176 174.600 -0.117 0.000 1.272 70 S CA -0.461 57.755 58.200 0.026 0.000 1.050 70 S CB 0.354 63.555 63.200 0.001 0.000 0.961 70 S HN 0.292 nan 8.310 nan 0.000 0.496 71 Y N 0.310 120.684 120.300 0.123 0.000 2.638 71 Y HA 0.634 5.184 4.550 -0.000 0.000 0.339 71 Y C 0.326 176.413 175.900 0.312 0.000 1.084 71 Y CA -0.671 57.549 58.100 0.201 0.000 1.068 71 Y CB 1.900 40.502 38.460 0.237 0.000 1.294 71 Y HN 0.731 nan 8.280 nan 0.000 0.480 72 S N 0.528 116.550 115.700 0.537 0.000 2.615 72 S HA 0.758 5.228 4.470 -0.000 0.000 0.269 72 S C -2.079 172.485 174.600 -0.060 0.000 1.161 72 S CA -0.945 57.460 58.200 0.341 0.000 0.817 72 S CB 1.964 65.239 63.200 0.126 0.000 1.131 72 S HN 0.753 nan 8.310 nan 0.000 0.467 73 L N 1.332 122.267 121.223 -0.480 0.000 2.441 73 L HA 0.665 5.005 4.340 -0.000 0.000 0.270 73 L C -1.327 175.319 176.870 -0.373 0.000 0.973 73 L CA -0.024 54.347 54.840 -0.782 0.000 0.842 73 L CB 1.837 42.936 42.059 -1.600 0.000 1.239 73 L HN 0.959 nan 8.230 nan 0.000 0.406 74 T N 5.300 119.710 114.554 -0.241 0.000 2.888 74 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 74 T C -0.403 174.153 174.700 -0.240 0.000 1.017 74 T CA -0.341 61.642 62.100 -0.195 0.000 1.022 74 T CB 1.825 70.616 68.868 -0.128 0.000 1.013 74 T HN 0.377 nan 8.240 nan 0.000 0.465 75 I N 2.151 122.546 120.570 -0.293 0.000 2.439 75 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 75 I C 1.536 177.494 176.117 -0.265 0.000 1.021 75 I CA -0.639 60.406 61.300 -0.425 0.000 1.091 75 I CB 2.077 39.724 38.000 -0.588 0.000 1.242 75 I HN 0.816 nan 8.210 nan 0.000 0.439 76 S N 3.756 119.327 115.700 -0.215 0.000 2.359 76 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 76 S C 0.889 175.415 174.600 -0.122 0.000 1.039 76 S CA 1.701 59.820 58.200 -0.135 0.000 1.042 76 S CB -0.378 62.763 63.200 -0.099 0.000 0.915 76 S HN 0.757 nan 8.310 nan 0.000 0.439 77 T N -1.021 113.451 114.554 -0.137 0.000 3.187 77 T HA 0.512 4.862 4.350 -0.000 0.000 0.328 77 T C -0.241 174.392 174.700 -0.111 0.000 0.951 77 T CA -0.886 61.153 62.100 -0.102 0.000 1.049 77 T CB 0.819 69.648 68.868 -0.065 0.000 1.015 77 T HN 0.153 nan 8.240 nan 0.000 0.461 78 M N 2.763 122.295 119.600 -0.113 0.000 2.216 78 M HA 0.145 4.625 4.480 -0.000 0.000 0.328 78 M C 0.491 176.764 176.300 -0.046 0.000 1.062 78 M CA 1.233 56.478 55.300 -0.092 0.000 1.012 78 M CB -0.226 32.334 32.600 -0.068 0.000 1.622 78 M HN 0.779 nan 8.290 nan 0.000 0.448 79 E N 0.230 120.423 120.200 -0.012 0.000 2.392 79 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 79 E C 0.291 176.906 176.600 0.024 0.000 0.924 79 E CA -0.444 55.965 56.400 0.015 0.000 0.784 79 E CB 1.618 31.347 29.700 0.049 0.000 1.292 79 E HN 0.701 nan 8.360 nan 0.000 0.447 80 A N 1.062 123.890 122.820 0.014 0.000 1.933 80 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 80 A C 1.819 179.418 177.584 0.026 0.000 1.175 80 A CA 2.014 54.052 52.037 0.001 0.000 0.628 80 A CB -0.545 18.443 19.000 -0.020 0.000 0.814 80 A HN 0.777 nan 8.150 nan 0.000 0.444 81 E N -0.003 120.231 120.200 0.056 0.000 2.331 81 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 81 E C 0.345 177.024 176.600 0.131 0.000 1.008 81 E CA 1.374 57.825 56.400 0.085 0.000 0.843 81 E CB -0.279 29.489 29.700 0.113 0.000 0.761 81 E HN 0.580 nan 8.360 nan 0.000 0.507 82 D N 0.856 121.356 120.400 0.166 0.000 2.347 82 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 82 D C 0.290 176.726 176.300 0.227 0.000 0.985 82 D CA 0.598 54.760 54.000 0.270 0.000 0.879 82 D CB 0.112 41.066 40.800 0.256 0.000 0.919 82 D HN 0.231 nan 8.370 nan 0.000 0.526 83 A N 0.813 123.703 122.820 0.118 0.000 2.476 83 A HA 0.484 4.804 4.320 -0.000 0.000 0.275 83 A C 0.460 178.094 177.584 0.083 0.000 1.133 83 A CA 0.354 52.448 52.037 0.095 0.000 0.797 83 A CB -0.019 18.998 19.000 0.028 0.000 1.081 83 A HN 0.216 nan 8.150 nan 0.000 0.510 84 A N 2.357 125.269 122.820 0.154 0.000 3.742 84 A HA 0.909 5.229 4.320 -0.000 0.000 0.282 84 A C -0.242 177.391 177.584 0.082 0.000 1.117 84 A CA -0.263 51.782 52.037 0.012 0.000 0.624 84 A CB 0.576 19.411 19.000 -0.275 0.000 1.548 84 A HN 0.827 nan 8.150 nan 0.000 0.723 85 T N 0.592 115.113 114.554 -0.055 0.000 2.928 85 T HA 0.599 4.949 4.350 -0.000 0.000 0.296 85 T C -1.816 172.851 174.700 -0.055 0.000 1.000 85 T CA 0.105 62.222 62.100 0.028 0.000 0.989 85 T CB 0.576 69.452 68.868 0.014 0.000 1.005 85 T HN 0.366 nan 8.240 nan 0.000 0.442 86 Y N 1.838 122.115 120.300 -0.039 0.000 2.352 86 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 86 Y C -0.457 175.487 175.900 0.075 0.000 0.992 86 Y CA -1.063 57.126 58.100 0.150 0.000 1.100 86 Y CB 1.273 39.903 38.460 0.283 0.000 1.192 86 Y HN 0.591 nan 8.280 nan 0.000 0.458 87 Y N 1.754 122.276 120.300 0.369 0.000 2.468 87 Y HA 0.531 5.081 4.550 -0.000 0.000 0.342 87 Y C 0.107 176.085 175.900 0.130 0.000 1.021 87 Y CA -1.237 57.008 58.100 0.242 0.000 1.079 87 Y CB 1.361 39.944 38.460 0.204 0.000 1.226 87 Y HN 0.664 nan 8.280 nan 0.000 0.460 88 c N 0.461 119.051 118.600 -0.017 0.000 2.365 88 c HA 0.724 5.294 4.570 -0.000 0.000 0.349 88 c C -0.545 173.551 174.090 0.009 0.000 1.191 88 c CA -0.760 55.274 56.329 -0.492 0.000 2.114 88 c CB 0.424 42.373 42.510 -0.935 0.000 2.367 88 c HN 0.936 nan 8.230 nan 0.000 0.530 89 H N 1.267 120.221 119.070 -0.194 0.000 3.172 89 H HA 0.357 4.913 4.556 -0.000 0.000 0.322 89 H C -0.603 174.622 175.328 -0.171 0.000 1.003 89 H CA 0.111 56.081 56.048 -0.132 0.000 1.466 89 H CB 0.858 30.687 29.762 0.111 0.000 1.673 89 H HN 0.892 nan 8.280 nan 0.000 0.512 90 Q N 3.936 123.473 119.800 -0.438 0.000 2.293 90 Q HA 0.185 4.525 4.340 -0.000 0.000 0.251 90 Q C -0.238 175.441 176.000 -0.535 0.000 0.930 90 Q CA -0.278 55.283 55.803 -0.404 0.000 0.893 90 Q CB 1.118 29.704 28.738 -0.253 0.000 1.215 90 Q HN 0.792 nan 8.270 nan 0.000 0.425 91 R N 0.890 121.201 120.500 -0.315 0.000 2.509 91 R HA 0.133 4.473 4.340 -0.000 0.000 0.297 91 R C 0.772 177.003 176.300 -0.116 0.000 0.951 91 R CA 0.611 56.570 56.100 -0.235 0.000 1.103 91 R CB 0.507 30.782 30.300 -0.042 0.000 1.283 91 R HN 0.674 nan 8.270 nan 0.000 0.534 92 S N -1.261 114.379 115.700 -0.100 0.000 2.942 92 S HA 0.307 4.777 4.470 -0.000 0.000 0.244 92 S C 0.375 174.931 174.600 -0.074 0.000 1.011 92 S CA -0.056 58.110 58.200 -0.057 0.000 1.102 92 S CB -0.051 63.126 63.200 -0.038 0.000 0.812 92 S HN 0.111 nan 8.310 nan 0.000 0.486 93 S N -0.977 114.658 115.700 -0.108 0.000 3.576 93 S HA 0.150 4.620 4.470 -0.000 0.000 0.280 93 S C -1.671 172.820 174.600 -0.182 0.000 1.207 93 S CA -0.927 57.172 58.200 -0.168 0.000 1.725 93 S CB -0.461 62.687 63.200 -0.087 0.000 1.452 93 S HN 0.412 nan 8.310 nan 0.000 0.296 94 Y N 3.773 124.056 120.300 -0.028 0.000 2.697 94 Y HA 0.203 4.753 4.550 -0.000 0.000 0.349 94 Y C -1.898 173.973 175.900 -0.049 0.000 1.120 94 Y CA -1.016 57.071 58.100 -0.021 0.000 1.468 94 Y CB -0.148 38.310 38.460 -0.003 0.000 1.182 94 Y HN 0.297 nan 8.280 nan 0.000 0.525 98 F N 0.068 120.127 119.950 0.182 0.000 2.598 98 F HA 0.813 5.339 4.527 -0.000 0.000 0.327 98 F C 1.234 177.114 175.800 0.134 0.000 1.057 98 F CA -0.442 57.675 58.000 0.195 0.000 0.957 98 F CB 1.645 40.712 39.000 0.111 0.000 1.278 98 F HN 1.076 nan 8.300 nan 0.000 0.484 99 G N -0.277 108.732 108.800 0.347 0.000 2.588 99 G HA2 0.400 4.360 3.960 -0.000 0.000 0.278 99 G HA3 0.400 4.360 3.960 -0.000 0.000 0.278 99 G C 0.865 175.917 174.900 0.253 0.000 1.307 99 G CA -0.223 44.997 45.100 0.199 0.000 1.016 99 G HN 0.922 nan 8.290 nan 0.000 0.503 100 G N -1.775 107.101 108.800 0.127 0.000 2.880 100 G HA2 0.496 4.456 3.960 -0.000 0.000 0.209 100 G HA3 0.496 4.456 3.960 -0.000 0.000 0.209 100 G C 0.941 175.805 174.900 -0.060 0.000 1.157 100 G CA 0.925 46.084 45.100 0.098 0.000 0.779 100 G HN 1.941 nan 8.290 nan 0.000 0.539 101 G N -1.557 107.122 108.800 -0.202 0.000 2.707 101 G HA2 0.161 4.121 3.960 -0.000 0.000 0.686 101 G HA3 0.161 4.121 3.960 -0.000 0.000 0.686 101 G C -0.624 174.170 174.900 -0.176 0.000 1.315 101 G CA -0.317 44.468 45.100 -0.524 0.000 0.832 101 G HN 0.697 nan 8.290 nan 0.000 0.573 102 T N 1.579 116.071 114.554 -0.103 0.000 3.050 102 T HA 0.438 4.788 4.350 -0.000 0.000 0.310 102 T C -0.187 174.544 174.700 0.052 0.000 0.978 102 T CA -0.734 61.380 62.100 0.023 0.000 1.013 102 T CB 1.509 70.438 68.868 0.102 0.000 1.000 102 T HN 0.595 nan 8.240 nan 0.000 0.447 103 K N 3.083 123.502 120.400 0.033 0.000 2.349 103 K HA 0.279 4.599 4.320 -0.000 0.000 0.289 103 K C -0.617 176.030 176.600 0.078 0.000 1.064 103 K CA -0.705 55.617 56.287 0.059 0.000 0.947 103 K CB 0.501 33.028 32.500 0.045 0.000 1.007 103 K HN 0.466 nan 8.250 nan 0.000 0.478 104 L N 5.164 126.458 121.223 0.119 0.000 2.287 104 L HA 0.260 4.600 4.340 -0.000 0.000 0.280 104 L C 0.032 176.952 176.870 0.082 0.000 1.055 104 L CA 0.178 55.066 54.840 0.081 0.000 0.863 104 L CB 0.560 42.654 42.059 0.060 0.000 1.245 104 L HN 0.589 nan 8.230 nan 0.000 0.432 105 E N 3.768 124.012 120.200 0.073 0.000 2.803 105 E HA 0.609 4.959 4.350 -0.000 0.000 0.250 105 E C -0.922 175.724 176.600 0.077 0.000 1.102 105 E CA -0.922 55.532 56.400 0.091 0.000 1.017 105 E CB 1.229 31.016 29.700 0.145 0.000 1.346 105 E HN 0.510 nan 8.360 nan 0.000 0.532 106 K N -0.237 120.182 120.400 0.032 0.000 2.546 106 K HA 0.648 4.968 4.320 -0.000 0.000 0.264 106 K C -1.315 175.202 176.600 -0.138 0.000 0.937 106 K CA -1.032 55.297 56.287 0.071 0.000 0.833 106 K CB 2.132 34.735 32.500 0.172 0.000 1.378 106 K HN 0.461 nan 8.250 nan 0.000 0.432 107 R N 0.077 120.327 120.500 -0.417 0.000 2.795 107 R HA 0.688 5.028 4.340 -0.000 0.000 0.268 107 R C -1.219 174.946 176.300 -0.225 0.000 1.041 107 R CA -0.750 55.134 56.100 -0.360 0.000 0.927 107 R CB 0.593 30.613 30.300 -0.467 0.000 1.235 107 R HN 0.693 nan 8.270 nan 0.000 0.463 108 A N 1.118 123.894 122.820 -0.073 0.000 2.540 108 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 108 A C -0.672 177.023 177.584 0.184 0.000 1.061 108 A CA 0.076 52.151 52.037 0.063 0.000 0.758 108 A CB -0.547 18.477 19.000 0.041 0.000 0.991 108 A HN 0.670 nan 8.150 nan 0.000 0.502 109 D N 0.486 121.067 120.400 0.302 0.000 2.419 109 D HA 0.444 5.084 4.640 -0.000 0.000 0.236 109 D C 0.239 176.721 176.300 0.303 0.000 1.165 109 D CA 1.680 55.923 54.000 0.404 0.000 0.882 109 D CB 0.603 41.560 40.800 0.261 0.000 1.201 109 D HN 0.845 nan 8.370 nan 0.000 0.443 110 A N 0.455 123.498 122.820 0.372 0.000 2.520 110 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 110 A C -0.691 177.065 177.584 0.286 0.000 1.051 110 A CA -0.649 51.548 52.037 0.267 0.000 0.690 110 A CB 1.400 20.527 19.000 0.212 0.000 1.281 110 A HN 0.595 nan 8.150 nan 0.000 0.402 111 A N 2.714 125.660 122.820 0.210 0.000 2.332 111 A HA 0.755 5.075 4.320 -0.000 0.000 0.258 111 A C -2.364 175.283 177.584 0.106 0.000 1.087 111 A CA -1.381 50.757 52.037 0.169 0.000 0.802 111 A CB -0.222 18.859 19.000 0.135 0.000 1.042 111 A HN 0.584 nan 8.150 nan 0.000 0.489 112 P HA 0.160 nan 4.420 nan 0.000 0.282 112 P C -0.568 176.782 177.300 0.082 0.000 1.262 112 P CA 0.057 63.202 63.100 0.075 0.000 0.773 112 P CB 0.646 32.241 31.700 -0.175 0.000 0.879 113 T N 3.625 118.257 114.554 0.130 0.000 2.848 113 T HA 0.187 4.537 4.350 -0.000 0.000 0.283 113 T C 0.599 175.366 174.700 0.110 0.000 0.919 113 T CA -0.043 62.119 62.100 0.103 0.000 1.071 113 T CB -0.374 68.558 68.868 0.105 0.000 0.912 113 T HN 0.119 nan 8.240 nan 0.000 0.570 114 V N 3.232 123.184 119.914 0.063 0.000 2.644 114 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 114 V C 0.424 176.537 176.094 0.032 0.000 1.053 114 V CA -0.549 61.779 62.300 0.047 0.000 0.987 114 V CB 1.722 33.531 31.823 -0.025 0.000 1.006 114 V HN 0.817 nan 8.190 nan 0.000 0.472 115 S N 3.232 118.951 115.700 0.030 0.000 2.562 115 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 115 S C -0.891 173.569 174.600 -0.233 0.000 1.160 115 S CA -0.377 57.759 58.200 -0.107 0.000 0.933 115 S CB 1.656 64.863 63.200 0.012 0.000 1.100 115 S HN 0.683 nan 8.310 nan 0.000 0.468 116 I N 2.983 123.303 120.570 -0.417 0.000 2.693 116 I HA 0.748 4.918 4.170 -0.000 0.000 0.303 116 I C -1.773 174.015 176.117 -0.549 0.000 1.025 116 I CA -1.071 60.072 61.300 -0.261 0.000 1.086 116 I CB 1.207 39.186 38.000 -0.036 0.000 1.268 116 I HN 0.632 nan 8.210 nan 0.000 0.440 117 F N 5.212 125.235 119.950 0.121 0.000 2.588 117 F HA 0.633 5.159 4.527 -0.000 0.000 0.314 117 F C -2.474 173.281 175.800 -0.075 0.000 1.069 117 F CA -2.081 55.931 58.000 0.019 0.000 0.931 117 F CB 1.611 40.590 39.000 -0.035 0.000 1.260 117 F HN 0.220 nan 8.300 nan 0.000 0.465 118 P HA 0.396 nan 4.420 nan 0.000 0.285 118 P C -2.783 174.334 177.300 -0.306 0.000 1.280 118 P CA -2.270 60.461 63.100 -0.615 0.000 0.862 118 P CB 0.626 31.742 31.700 -0.974 0.000 1.153 119 P HA 0.047 nan 4.420 nan 0.000 0.264 119 P C 0.140 177.338 177.300 -0.169 0.000 1.229 119 P CA 0.298 63.196 63.100 -0.338 0.000 0.780 119 P CB -0.290 31.032 31.700 -0.630 0.000 0.808 120 S N 3.785 119.415 115.700 -0.116 0.000 2.563 120 S HA 0.016 4.485 4.470 -0.000 0.000 0.284 120 S C 1.392 175.969 174.600 -0.038 0.000 1.331 120 S CA -0.203 57.960 58.200 -0.062 0.000 1.047 120 S CB 0.647 63.817 63.200 -0.050 0.000 0.859 120 S HN 0.222 nan 8.310 nan 0.000 0.514 121 K N 1.893 122.286 120.400 -0.013 0.000 2.074 121 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 121 K C 1.943 178.539 176.600 -0.007 0.000 1.048 121 K CA 1.639 57.928 56.287 0.004 0.000 0.926 121 K CB -0.884 31.620 32.500 0.007 0.000 0.713 121 K HN 0.735 nan 8.250 nan 0.000 0.444 122 I N 1.158 121.718 120.570 -0.016 0.000 2.053 122 I HA -0.393 3.777 4.170 -0.000 0.000 0.236 122 I C 2.886 178.987 176.117 -0.028 0.000 1.038 122 I CA 1.745 63.033 61.300 -0.020 0.000 1.304 122 I CB -0.569 37.416 38.000 -0.024 0.000 1.023 122 I HN 0.347 nan 8.210 nan 0.000 0.395 123 Q N 0.980 120.753 119.800 -0.044 0.000 2.112 123 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 123 Q C 2.399 178.372 176.000 -0.045 0.000 0.987 123 Q CA 1.811 57.581 55.803 -0.056 0.000 0.858 123 Q CB -0.162 28.523 28.738 -0.089 0.000 0.905 123 Q HN 0.516 nan 8.270 nan 0.000 0.420 124 L N 0.030 121.233 121.223 -0.033 0.000 2.079 124 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 124 L C 2.409 179.284 176.870 0.007 0.000 1.081 124 L CA 1.655 56.497 54.840 0.003 0.000 0.752 124 L CB -0.518 41.571 42.059 0.050 0.000 0.896 124 L HN 0.319 nan 8.230 nan 0.000 0.433 125 T N -1.255 113.299 114.554 -0.000 0.000 2.849 125 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 125 T C 1.927 176.624 174.700 -0.005 0.000 1.066 125 T CA 1.521 63.621 62.100 -0.000 0.000 1.130 125 T CB -0.228 68.638 68.868 -0.003 0.000 0.864 125 T HN 0.537 nan 8.240 nan 0.000 0.481 126 S N 0.342 116.034 115.700 -0.012 0.000 2.562 126 S HA 0.332 4.802 4.470 -0.000 0.000 0.221 126 S C 1.727 176.319 174.600 -0.015 0.000 0.975 126 S CA 0.573 58.763 58.200 -0.016 0.000 0.918 126 S CB -0.250 62.936 63.200 -0.023 0.000 0.772 126 S HN 0.739 nan 8.310 nan 0.000 0.531 127 G N -0.447 108.347 108.800 -0.010 0.000 2.131 127 G HA2 0.041 4.001 3.960 -0.000 0.000 0.223 127 G HA3 0.041 4.001 3.960 -0.000 0.000 0.223 127 G C 0.199 175.089 174.900 -0.016 0.000 0.990 127 G CA -0.312 44.784 45.100 -0.005 0.000 0.671 127 G HN 1.225 nan 8.290 nan 0.000 0.521 128 G N -1.061 107.719 108.800 -0.034 0.000 2.571 128 G HA2 0.886 4.846 3.960 -0.000 0.000 0.304 128 G HA3 0.886 4.846 3.960 -0.000 0.000 0.304 128 G C -0.531 174.301 174.900 -0.113 0.000 1.314 128 G CA 0.030 45.090 45.100 -0.065 0.000 0.975 128 G HN 1.653 nan 8.290 nan 0.000 0.485 129 A N 1.078 123.789 122.820 -0.181 0.000 2.410 129 A HA 0.720 5.040 4.320 -0.000 0.000 0.289 129 A C -0.225 177.126 177.584 -0.388 0.000 1.200 129 A CA -0.530 51.291 52.037 -0.359 0.000 0.751 129 A CB 1.171 19.816 19.000 -0.591 0.000 1.161 129 A HN 0.718 nan 8.150 nan 0.000 0.459 130 S N 1.539 117.042 115.700 -0.329 0.000 2.448 130 S HA 0.434 4.904 4.470 -0.000 0.000 0.320 130 S C -0.162 174.268 174.600 -0.283 0.000 1.071 130 S CA -0.457 57.569 58.200 -0.290 0.000 1.113 130 S CB 1.127 64.208 63.200 -0.199 0.000 0.972 130 S HN 0.561 nan 8.310 nan 0.000 0.465 131 V N 4.679 124.401 119.914 -0.319 0.000 2.368 131 V HA 0.294 4.414 4.120 -0.000 0.000 0.266 131 V C 0.217 176.354 176.094 0.073 0.000 1.045 131 V CA -0.547 61.691 62.300 -0.103 0.000 0.899 131 V CB 0.779 32.578 31.823 -0.040 0.000 1.006 131 V HN 0.631 nan 8.190 nan 0.000 0.470 132 V N 4.053 124.048 119.914 0.135 0.000 2.716 132 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 132 V C 0.058 176.259 176.094 0.177 0.000 1.053 132 V CA -0.451 61.893 62.300 0.073 0.000 0.984 132 V CB 1.824 33.491 31.823 -0.260 0.000 1.021 132 V HN 0.968 nan 8.190 nan 0.000 0.467 133 c N 4.987 123.598 118.600 0.018 0.000 2.446 133 c HA 0.688 5.258 4.570 -0.000 0.000 0.329 133 c C -1.120 172.911 174.090 -0.098 0.000 1.166 133 c CA -0.671 55.627 56.329 -0.052 0.000 1.341 133 c CB 0.130 42.516 42.510 -0.208 0.000 1.970 133 c HN 0.667 nan 8.230 nan 0.000 0.452 134 F N 6.326 126.413 119.950 0.228 0.000 2.388 134 F HA 0.581 5.108 4.527 -0.000 0.000 0.358 134 F C -0.086 175.798 175.800 0.140 0.000 1.122 134 F CA -0.954 57.161 58.000 0.192 0.000 1.056 134 F CB 1.305 40.455 39.000 0.249 0.000 1.155 134 F HN 0.281 nan 8.300 nan 0.000 0.461 135 L N 5.113 126.543 121.223 0.345 0.000 2.321 135 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 135 L C -0.241 176.885 176.870 0.426 0.000 1.050 135 L CA -0.228 54.773 54.840 0.267 0.000 0.893 135 L CB -0.260 41.871 42.059 0.121 0.000 1.272 135 L HN 0.384 nan 8.230 nan 0.000 0.435 136 N N 1.941 120.836 118.700 0.325 0.000 2.456 136 N HA 0.294 5.033 4.740 -0.000 0.000 0.296 136 N C 0.139 175.780 175.510 0.219 0.000 1.102 136 N CA -0.627 52.572 53.050 0.248 0.000 0.924 136 N CB 1.084 39.651 38.487 0.133 0.000 1.186 136 N HN 0.330 nan 8.380 nan 0.000 0.492 137 N N -0.520 118.236 118.700 0.094 0.000 2.727 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 137 N C -0.934 174.629 175.510 0.088 0.000 1.048 137 N CA 0.713 53.782 53.050 0.032 0.000 0.714 137 N CB -1.821 36.694 38.487 0.046 0.000 0.959 137 N HN 0.500 nan 8.380 nan 0.000 0.544 138 F N -1.993 118.009 119.950 0.087 0.000 2.411 138 F HA 0.805 5.332 4.527 -0.000 0.000 0.324 138 F C 0.051 175.971 175.800 0.199 0.000 1.086 138 F CA -1.381 56.629 58.000 0.016 0.000 1.028 138 F CB 1.016 39.858 39.000 -0.263 0.000 1.284 138 F HN 0.018 nan 8.300 nan 0.000 0.501 139 Y N 0.953 121.429 120.300 0.294 0.000 2.436 139 Y HA 0.466 5.015 4.550 -0.000 0.000 0.327 139 Y C -3.038 173.182 175.900 0.533 0.000 1.138 139 Y CA -2.325 55.977 58.100 0.336 0.000 1.042 139 Y CB 2.276 40.868 38.460 0.220 0.000 1.302 139 Y HN 0.420 nan 8.280 nan 0.000 0.439 140 P HA 0.149 nan 4.420 nan 0.000 0.277 140 P C -0.317 176.898 177.300 -0.141 0.000 1.276 140 P CA -0.232 62.439 63.100 -0.716 0.000 0.788 140 P CB 0.649 32.011 31.700 -0.562 0.000 1.114 141 K N -0.465 119.601 120.400 -0.557 0.000 2.515 141 K HA -0.045 4.275 4.320 -0.000 0.000 0.196 141 K C -0.510 176.043 176.600 -0.077 0.000 1.038 141 K CA 1.045 56.983 56.287 -0.581 0.000 0.967 141 K CB -0.525 31.191 32.500 -1.306 0.000 0.780 141 K HN 0.264 nan 8.250 nan 0.000 0.483 142 D N 1.863 122.238 120.400 -0.042 0.000 2.352 142 D HA 0.172 4.812 4.640 -0.000 0.000 0.245 142 D C -0.662 175.699 176.300 0.101 0.000 1.224 142 D CA 0.007 53.993 54.000 -0.025 0.000 0.879 142 D CB 0.785 41.528 40.800 -0.094 0.000 1.057 142 D HN 0.175 nan 8.370 nan 0.000 0.491 143 I N 2.028 122.611 120.570 0.022 0.000 2.934 143 I HA 0.337 4.507 4.170 -0.000 0.000 0.306 143 I C -1.286 174.826 176.117 -0.009 0.000 1.110 143 I CA -0.778 60.468 61.300 -0.091 0.000 1.019 143 I CB 2.437 40.137 38.000 -0.498 0.000 1.227 143 I HN 0.023 nan 8.210 nan 0.000 0.434 144 N N 4.510 123.188 118.700 -0.036 0.000 2.448 144 N HA 0.552 5.292 4.740 -0.000 0.000 0.279 144 N C -1.982 173.508 175.510 -0.032 0.000 1.025 144 N CA -0.373 52.676 53.050 -0.002 0.000 0.898 144 N CB 1.646 40.127 38.487 -0.010 0.000 1.303 144 N HN 0.287 nan 8.380 nan 0.000 0.495 145 V N 4.064 123.974 119.914 -0.007 0.000 2.313 145 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 145 V C 0.006 176.074 176.094 -0.043 0.000 1.017 145 V CA -0.717 61.541 62.300 -0.072 0.000 0.823 145 V CB 0.848 32.616 31.823 -0.092 0.000 1.010 145 V HN 0.544 nan 8.190 nan 0.000 0.443 146 K N 4.248 124.603 120.400 -0.075 0.000 2.250 146 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 146 K C -0.133 176.442 176.600 -0.043 0.000 1.098 146 K CA -0.119 56.159 56.287 -0.016 0.000 0.916 146 K CB 1.087 33.572 32.500 -0.024 0.000 1.209 146 K HN 0.712 nan 8.250 nan 0.000 0.461 147 W N 2.156 123.456 121.300 0.000 0.000 2.423 147 W HA -0.040 4.620 4.660 -0.000 0.000 0.300 147 W C 0.950 177.478 176.519 0.015 0.000 1.005 147 W CA 0.067 57.415 57.345 0.005 0.000 1.314 147 W CB 0.157 29.619 29.460 0.005 0.000 1.253 147 W HN 0.312 nan 8.180 nan 0.000 0.470 148 K N 1.593 122.288 120.400 0.491 0.000 3.953 148 K HA -0.204 4.116 4.320 -0.000 0.000 0.264 148 K C -0.572 176.140 176.600 0.188 0.000 0.743 148 K CA 0.820 57.271 56.287 0.273 0.000 0.528 148 K CB -1.947 30.642 32.500 0.149 0.000 1.880 148 K HN 0.126 nan 8.250 nan 0.000 0.439 149 I N -0.693 120.012 120.570 0.224 0.000 6.282 149 I HA -0.293 3.877 4.170 -0.000 0.000 0.126 149 I C 0.420 176.547 176.117 0.017 0.000 1.399 149 I CA 0.454 61.801 61.300 0.078 0.000 2.516 149 I CB -1.541 36.455 38.000 -0.007 0.000 2.632 149 I HN 0.516 nan 8.210 nan 0.000 0.293 150 D N 5.182 125.579 120.400 -0.006 0.000 2.795 150 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 150 D C 1.405 177.690 176.300 -0.026 0.000 1.108 150 D CA 2.271 56.260 54.000 -0.019 0.000 0.832 150 D CB 0.733 41.512 40.800 -0.034 0.000 1.183 150 D HN 1.043 nan 8.370 nan 0.000 0.503 151 G N 2.970 111.758 108.800 -0.019 0.000 3.206 151 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 151 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 151 G C 1.153 176.039 174.900 -0.025 0.000 1.350 151 G CA 0.563 45.648 45.100 -0.025 0.000 0.836 151 G HN 0.578 nan 8.290 nan 0.000 0.548 152 S N 2.133 117.814 115.700 -0.032 0.000 2.562 152 S HA 0.175 4.645 4.470 -0.000 0.000 0.221 152 S C 1.063 175.662 174.600 -0.003 0.000 0.975 152 S CA 0.940 59.117 58.200 -0.038 0.000 0.918 152 S CB -0.071 63.083 63.200 -0.077 0.000 0.772 152 S HN 0.931 nan 8.310 nan 0.000 0.531 153 E N 1.767 121.977 120.200 0.017 0.000 4.136 153 E HA -0.144 4.206 4.350 -0.000 0.000 0.248 153 E C -0.217 176.411 176.600 0.047 0.000 1.125 153 E CA 0.232 56.660 56.400 0.047 0.000 1.081 153 E CB -0.573 29.149 29.700 0.037 0.000 0.990 153 E HN 0.035 nan 8.360 nan 0.000 0.400 154 R N 2.384 122.910 120.500 0.043 0.000 2.790 154 R HA 0.080 4.420 4.340 -0.000 0.000 0.274 154 R C -0.804 175.523 176.300 0.046 0.000 1.334 154 R CA -0.623 55.499 56.100 0.037 0.000 1.543 154 R CB 0.393 30.705 30.300 0.020 0.000 1.154 154 R HN 0.318 nan 8.270 nan 0.000 0.601 155 Q N 0.421 120.259 119.800 0.065 0.000 2.757 155 Q HA -0.144 4.196 4.340 -0.000 0.000 0.366 155 Q C 0.092 176.113 176.000 0.036 0.000 1.083 155 Q CA 0.990 56.835 55.803 0.069 0.000 1.146 155 Q CB -0.039 28.749 28.738 0.083 0.000 1.060 155 Q HN 0.627 nan 8.270 nan 0.000 0.416 156 N N 0.303 119.009 118.700 0.011 0.000 2.539 156 N HA 0.084 4.824 4.740 -0.000 0.000 0.326 156 N C 0.311 175.800 175.510 -0.035 0.000 0.622 156 N CA 0.327 53.375 53.050 -0.005 0.000 1.237 156 N CB 0.017 38.504 38.487 -0.000 0.000 1.806 156 N HN 0.579 nan 8.380 nan 0.000 1.552 157 G N 1.432 110.189 108.800 -0.072 0.000 3.741 157 G HA2 0.421 4.381 3.960 -0.000 0.000 0.263 157 G HA3 0.421 4.381 3.960 -0.000 0.000 0.263 157 G C -0.927 173.857 174.900 -0.193 0.000 1.175 157 G CA 0.138 45.168 45.100 -0.117 0.000 1.642 157 G HN 0.078 nan 8.290 nan 0.000 0.644 158 V N 1.608 121.436 119.914 -0.143 0.000 2.444 158 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 158 V C -0.085 175.965 176.094 -0.073 0.000 1.022 158 V CA -0.727 61.479 62.300 -0.157 0.000 0.850 158 V CB 1.769 33.558 31.823 -0.057 0.000 0.992 158 V HN 0.245 nan 8.190 nan 0.000 0.426 159 L N 4.803 125.974 121.223 -0.086 0.000 2.325 159 L HA 0.657 4.996 4.340 -0.000 0.000 0.278 159 L C -0.254 176.568 176.870 -0.080 0.000 1.023 159 L CA -0.506 54.293 54.840 -0.068 0.000 0.811 159 L CB 1.844 43.860 42.059 -0.073 0.000 1.249 159 L HN 0.582 nan 8.230 nan 0.000 0.431 160 N N 0.805 119.418 118.700 -0.145 0.000 2.265 160 N HA 0.567 5.307 4.740 -0.000 0.000 0.300 160 N C -1.317 173.878 175.510 -0.525 0.000 1.148 160 N CA -0.313 52.536 53.050 -0.334 0.000 0.772 160 N CB 2.445 40.673 38.487 -0.433 0.000 1.434 160 N HN 0.503 nan 8.380 nan 0.000 0.481 161 S N 0.235 115.484 115.700 -0.752 0.000 2.565 161 S HA 0.794 5.264 4.470 -0.000 0.000 0.269 161 S C -2.177 171.974 174.600 -0.749 0.000 1.153 161 S CA -0.673 57.098 58.200 -0.715 0.000 0.835 161 S CB 0.599 63.668 63.200 -0.219 0.000 1.122 161 S HN 0.499 nan 8.310 nan 0.000 0.462 162 W N 0.827 122.210 121.300 0.139 0.000 3.167 162 W HA 0.615 5.275 4.660 -0.000 0.000 0.324 162 W C -0.078 176.515 176.519 0.122 0.000 1.230 162 W CA -0.799 56.642 57.345 0.159 0.000 1.184 162 W CB -0.161 29.414 29.460 0.192 0.000 1.414 162 W HN 0.736 nan 8.180 nan 0.000 0.551 163 T N -1.650 113.119 114.554 0.359 0.000 2.847 163 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 163 T C -0.259 174.564 174.700 0.205 0.000 0.984 163 T CA -0.261 61.959 62.100 0.200 0.000 0.988 163 T CB 1.850 70.769 68.868 0.085 0.000 1.040 163 T HN 0.485 nan 8.240 nan 0.000 0.528 164 D N -0.483 119.972 120.400 0.092 0.000 2.451 164 D HA 0.142 4.782 4.640 -0.000 0.000 0.259 164 D C -0.053 176.127 176.300 -0.200 0.000 1.201 164 D CA -0.488 53.539 54.000 0.045 0.000 1.028 164 D CB 1.203 42.024 40.800 0.035 0.000 1.095 164 D HN 0.684 nan 8.370 nan 0.000 0.539 165 Q N 1.022 120.578 119.800 -0.406 0.000 2.300 165 Q HA 0.008 4.348 4.340 -0.000 0.000 0.280 165 Q C -0.616 175.180 176.000 -0.340 0.000 1.033 165 Q CA -0.012 55.361 55.803 -0.716 0.000 0.903 165 Q CB 0.635 29.007 28.738 -0.609 0.000 1.195 165 Q HN 0.341 nan 8.270 nan 0.000 0.386 166 D N 0.825 121.037 120.400 -0.313 0.000 2.377 166 D HA 0.040 4.680 4.640 -0.000 0.000 0.245 166 D C 0.062 176.278 176.300 -0.140 0.000 1.196 166 D CA 0.121 54.016 54.000 -0.175 0.000 0.962 166 D CB 1.160 41.875 40.800 -0.142 0.000 1.127 166 D HN 0.406 nan 8.370 nan 0.000 0.471 167 S N -0.530 115.117 115.700 -0.087 0.000 2.539 167 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 167 S C 0.887 175.460 174.600 -0.045 0.000 0.987 167 S CA 0.005 58.171 58.200 -0.057 0.000 0.929 167 S CB 0.049 63.232 63.200 -0.030 0.000 0.832 167 S HN 0.366 nan 8.310 nan 0.000 0.492 168 K N 0.156 120.524 120.400 -0.053 0.000 2.380 168 K HA 0.277 4.596 4.320 -0.000 0.000 0.200 168 K C 1.235 177.802 176.600 -0.055 0.000 1.201 168 K CA 0.537 56.800 56.287 -0.041 0.000 0.916 168 K CB -0.032 32.451 32.500 -0.029 0.000 1.187 168 K HN 0.034 nan 8.250 nan 0.000 0.498 169 D N 0.073 120.430 120.400 -0.070 0.000 2.271 169 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 169 D C 0.159 176.389 176.300 -0.116 0.000 0.967 169 D CA 0.674 54.628 54.000 -0.077 0.000 0.867 169 D CB 0.312 41.070 40.800 -0.069 0.000 0.960 169 D HN 0.006 nan 8.370 nan 0.000 0.509 170 S N -0.937 114.675 115.700 -0.147 0.000 3.002 170 S HA -0.268 4.202 4.470 -0.000 0.000 0.289 170 S C 0.829 175.291 174.600 -0.231 0.000 1.309 170 S CA 1.233 59.311 58.200 -0.204 0.000 1.195 170 S CB -2.412 60.665 63.200 -0.205 0.000 1.433 170 S HN 0.730 nan 8.310 nan 0.000 0.711 171 T N -1.492 112.963 114.554 -0.166 0.000 2.793 171 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 171 T C -0.072 174.481 174.700 -0.245 0.000 1.038 171 T CA -0.364 61.700 62.100 -0.061 0.000 0.948 171 T CB 0.616 69.472 68.868 -0.020 0.000 1.231 171 T HN 0.229 nan 8.240 nan 0.000 0.538 172 Y N -1.238 118.852 120.300 -0.350 0.000 2.602 172 Y HA 0.630 5.180 4.550 -0.000 0.000 0.342 172 Y C 0.244 175.712 175.900 -0.720 0.000 1.029 172 Y CA -0.834 56.970 58.100 -0.494 0.000 1.080 172 Y CB 2.794 40.886 38.460 -0.612 0.000 1.284 172 Y HN 0.848 nan 8.280 nan 0.000 0.485 173 S N 1.864 117.474 115.700 -0.150 0.000 2.618 173 S HA 0.730 5.200 4.470 -0.000 0.000 0.277 173 S C -1.398 173.435 174.600 0.387 0.000 1.138 173 S CA -0.928 57.333 58.200 0.101 0.000 0.844 173 S CB 2.385 65.631 63.200 0.077 0.000 1.127 173 S HN 0.634 nan 8.310 nan 0.000 0.474 174 M N 2.017 121.905 119.600 0.480 0.000 2.578 174 M HA 0.543 5.023 4.480 -0.000 0.000 0.276 174 M C -1.870 174.625 176.300 0.324 0.000 1.245 174 M CA -0.362 55.183 55.300 0.409 0.000 0.871 174 M CB 2.230 35.155 32.600 0.542 0.000 1.722 174 M HN 0.823 nan 8.290 nan 0.000 0.473 175 S N 1.614 117.429 115.700 0.192 0.000 2.672 175 S HA 0.647 5.117 4.470 -0.000 0.000 0.291 175 S C -1.310 173.322 174.600 0.052 0.000 1.145 175 S CA -0.552 57.801 58.200 0.256 0.000 1.013 175 S CB 1.878 65.333 63.200 0.425 0.000 1.017 175 S HN 0.658 nan 8.310 nan 0.000 0.487 176 S N 2.211 117.960 115.700 0.082 0.000 2.501 176 S HA 0.806 5.275 4.470 -0.000 0.000 0.301 176 S C -0.785 173.990 174.600 0.292 0.000 1.096 176 S CA -0.289 58.019 58.200 0.180 0.000 1.063 176 S CB 1.397 64.772 63.200 0.290 0.000 1.042 176 S HN 0.838 nan 8.310 nan 0.000 0.494 177 T N 4.186 118.822 114.554 0.137 0.000 2.879 177 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 177 T C -1.349 173.133 174.700 -0.362 0.000 0.993 177 T CA -0.411 61.658 62.100 -0.051 0.000 0.975 177 T CB 1.194 70.005 68.868 -0.096 0.000 0.981 177 T HN 0.495 nan 8.240 nan 0.000 0.439 178 L N 3.806 124.603 121.223 -0.710 0.000 2.282 178 L HA 0.709 5.049 4.340 -0.000 0.000 0.288 178 L C -0.483 176.068 176.870 -0.532 0.000 1.033 178 L CA 0.222 54.522 54.840 -0.901 0.000 0.807 178 L CB 1.230 42.315 42.059 -1.624 0.000 1.209 178 L HN 0.599 nan 8.230 nan 0.000 0.423 179 T N 6.278 120.608 114.554 -0.373 0.000 2.809 179 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 179 T C -0.623 173.951 174.700 -0.211 0.000 0.992 179 T CA -0.429 61.507 62.100 -0.273 0.000 0.957 179 T CB 1.084 69.835 68.868 -0.195 0.000 0.942 179 T HN 0.261 nan 8.240 nan 0.000 0.439 180 L N 2.528 123.632 121.223 -0.199 0.000 2.260 180 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 180 L C 1.099 177.933 176.870 -0.060 0.000 1.015 180 L CA -0.924 53.859 54.840 -0.095 0.000 0.826 180 L CB 0.927 42.967 42.059 -0.032 0.000 1.373 180 L HN 0.740 nan 8.230 nan 0.000 0.450 181 T N -2.437 112.113 114.554 -0.006 0.000 3.579 181 T HA 0.219 4.568 4.350 -0.000 0.000 0.328 181 T C 0.936 175.656 174.700 0.034 0.000 1.481 181 T CA -0.406 61.695 62.100 0.001 0.000 1.144 181 T CB 0.201 69.070 68.868 0.002 0.000 1.205 181 T HN 0.634 nan 8.240 nan 0.000 0.812 182 K N 2.162 122.591 120.400 0.048 0.000 4.362 182 K HA -0.430 3.890 4.320 -0.000 0.000 0.360 182 K C 1.093 177.780 176.600 0.143 0.000 0.683 182 K CA 2.897 59.255 56.287 0.118 0.000 1.248 182 K CB -1.280 31.257 32.500 0.062 0.000 0.915 182 K HN 0.618 nan 8.250 nan 0.000 0.740 183 D N 0.170 120.602 120.400 0.053 0.000 2.178 183 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 183 D C 1.933 178.208 176.300 -0.041 0.000 0.980 183 D CA 1.808 55.809 54.000 0.001 0.000 0.842 183 D CB -0.223 40.570 40.800 -0.013 0.000 0.948 183 D HN 0.600 nan 8.370 nan 0.000 0.472 184 E N 0.871 121.057 120.200 -0.023 0.000 2.077 184 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 184 E C 2.193 178.740 176.600 -0.089 0.000 0.989 184 E CA 0.930 57.273 56.400 -0.096 0.000 0.800 184 E CB -0.912 28.779 29.700 -0.015 0.000 0.746 184 E HN 0.407 nan 8.360 nan 0.000 0.452 185 Y N 1.787 122.069 120.300 -0.031 0.000 2.145 185 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 185 Y C 1.533 177.515 175.900 0.136 0.000 1.145 185 Y CA 2.228 60.378 58.100 0.082 0.000 1.148 185 Y CB -0.365 38.078 38.460 -0.027 0.000 0.981 185 Y HN 0.125 nan 8.280 nan 0.000 0.507 186 E N 0.623 120.689 120.200 -0.223 0.000 2.516 186 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 186 E C 1.432 177.918 176.600 -0.190 0.000 1.069 186 E CA 0.605 56.835 56.400 -0.283 0.000 0.876 186 E CB -0.177 29.432 29.700 -0.152 0.000 0.843 186 E HN 0.597 nan 8.360 nan 0.000 0.530 187 R N 0.485 120.840 120.500 -0.242 0.000 2.507 187 R HA 0.109 4.449 4.340 -0.000 0.000 0.298 187 R C -0.324 175.815 176.300 -0.269 0.000 0.999 187 R CA -0.086 55.851 56.100 -0.270 0.000 1.082 187 R CB 0.255 30.370 30.300 -0.307 0.000 1.246 187 R HN 0.022 nan 8.270 nan 0.000 0.553 188 H N 0.613 119.673 119.070 -0.015 0.000 2.821 188 H HA 0.174 4.730 4.556 -0.000 0.000 0.373 188 H C 0.092 175.312 175.328 -0.179 0.000 1.165 188 H CA -1.104 54.899 56.048 -0.075 0.000 1.154 188 H CB 1.570 31.309 29.762 -0.037 0.000 1.765 188 H HN 0.137 nan 8.280 nan 0.000 0.549 189 N N 1.085 119.739 118.700 -0.077 0.000 1.981 189 N HA -0.176 4.564 4.740 -0.000 0.000 0.175 189 N C 0.052 175.418 175.510 -0.239 0.000 1.109 189 N CA 1.140 54.096 53.050 -0.156 0.000 0.960 189 N CB -0.321 38.063 38.487 -0.171 0.000 0.989 189 N HN 0.524 nan 8.380 nan 0.000 0.534 190 S N -3.001 112.506 115.700 -0.321 0.000 2.607 190 S HA 0.500 4.970 4.470 -0.000 0.000 0.303 190 S C -1.326 172.925 174.600 -0.582 0.000 1.086 190 S CA -1.010 57.001 58.200 -0.316 0.000 0.995 190 S CB 0.887 63.977 63.200 -0.183 0.000 1.084 190 S HN 0.414 nan 8.310 nan 0.000 0.507 191 Y N 0.344 120.373 120.300 -0.451 0.000 2.331 191 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 191 Y C 0.441 176.077 175.900 -0.439 0.000 0.992 191 Y CA -0.381 57.449 58.100 -0.451 0.000 1.121 191 Y CB 2.302 40.438 38.460 -0.540 0.000 1.184 191 Y HN 0.684 nan 8.280 nan 0.000 0.469 192 T N 2.832 117.372 114.554 -0.024 0.000 2.848 192 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 192 T C -1.438 173.180 174.700 -0.136 0.000 0.995 192 T CA -0.556 61.487 62.100 -0.095 0.000 0.970 192 T CB 1.019 69.827 68.868 -0.100 0.000 0.976 192 T HN 0.715 nan 8.240 nan 0.000 0.441 193 c N 4.259 122.649 118.600 -0.349 0.000 2.293 193 c HA 0.625 5.195 4.570 -0.000 0.000 0.323 193 c C 0.050 173.917 174.090 -0.372 0.000 1.240 193 c CA -0.515 55.419 56.329 -0.658 0.000 1.497 193 c CB -0.752 41.153 42.510 -1.009 0.000 2.171 193 c HN 1.020 nan 8.230 nan 0.000 0.465 194 E N 3.856 123.883 120.200 -0.289 0.000 2.191 194 E HA 0.738 5.088 4.350 -0.000 0.000 0.274 194 E C -0.859 175.636 176.600 -0.175 0.000 0.948 194 E CA -0.388 55.904 56.400 -0.180 0.000 0.802 194 E CB 1.711 31.343 29.700 -0.115 0.000 1.137 194 E HN 0.876 nan 8.360 nan 0.000 0.397 195 A N 2.960 125.699 122.820 -0.134 0.000 2.374 195 A HA 0.519 4.839 4.320 -0.000 0.000 0.305 195 A C -0.988 176.549 177.584 -0.078 0.000 1.053 195 A CA -0.688 51.276 52.037 -0.122 0.000 0.726 195 A CB 1.864 20.775 19.000 -0.148 0.000 1.229 195 A HN 0.543 nan 8.150 nan 0.000 0.431 196 T N 2.144 116.662 114.554 -0.061 0.000 2.809 196 T HA 0.562 4.912 4.350 -0.000 0.000 0.296 196 T C -0.783 173.919 174.700 0.004 0.000 1.015 196 T CA 0.004 62.087 62.100 -0.029 0.000 0.954 196 T CB 0.367 69.216 68.868 -0.031 0.000 0.950 196 T HN 0.772 nan 8.240 nan 0.000 0.450 197 H N 1.131 120.138 119.070 -0.104 0.000 2.806 197 H HA 0.406 4.962 4.556 -0.000 0.000 0.367 197 H C 1.095 176.389 175.328 -0.056 0.000 1.136 197 H CA -0.905 55.078 56.048 -0.107 0.000 1.178 197 H CB 1.611 31.281 29.762 -0.154 0.000 1.718 197 H HN 0.468 nan 8.280 nan 0.000 0.540 198 K N 1.032 121.038 120.400 -0.655 0.000 2.206 198 K HA -0.283 4.037 4.320 -0.000 0.000 0.211 198 K C 1.348 177.806 176.600 -0.237 0.000 1.047 198 K CA 2.748 58.757 56.287 -0.464 0.000 0.933 198 K CB -0.336 31.808 32.500 -0.594 0.000 0.721 198 K HN 0.818 nan 8.250 nan 0.000 0.471 199 T N -2.576 111.890 114.554 -0.146 0.000 2.929 199 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 199 T C 0.985 175.702 174.700 0.028 0.000 1.085 199 T CA 0.944 63.072 62.100 0.047 0.000 1.125 199 T CB -0.018 68.980 68.868 0.217 0.000 0.874 199 T HN 0.170 nan 8.240 nan 0.000 0.494 200 S N -1.770 113.935 115.700 0.009 0.000 2.550 200 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 200 S C 0.563 175.154 174.600 -0.015 0.000 1.145 200 S CA -0.200 58.002 58.200 0.004 0.000 0.852 200 S CB 1.611 64.823 63.200 0.019 0.000 1.119 200 S HN 0.098 nan 8.310 nan 0.000 0.465 201 T N 1.528 116.073 114.554 -0.015 0.000 2.978 201 T HA 0.136 4.486 4.350 -0.000 0.000 0.262 201 T C 0.589 175.278 174.700 -0.018 0.000 1.063 201 T CA 1.157 63.245 62.100 -0.021 0.000 1.140 201 T CB -0.403 68.454 68.868 -0.018 0.000 0.886 201 T HN 0.738 nan 8.240 nan 0.000 0.470 202 S N 4.220 119.912 115.700 -0.012 0.000 2.405 202 S HA 0.395 4.864 4.470 -0.000 0.000 0.291 202 S C -2.606 171.985 174.600 -0.016 0.000 1.137 202 S CA -1.391 56.801 58.200 -0.014 0.000 1.061 202 S CB 0.773 63.967 63.200 -0.010 0.000 1.001 202 S HN 0.329 nan 8.310 nan 0.000 0.507 203 P HA 0.145 nan 4.420 nan 0.000 0.267 203 P C -0.211 177.065 177.300 -0.041 0.000 1.205 203 P CA -0.204 62.876 63.100 -0.034 0.000 0.765 203 P CB 0.439 32.113 31.700 -0.043 0.000 0.828 204 I N 3.080 123.624 120.570 -0.044 0.000 2.618 204 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 204 I C 0.385 176.457 176.117 -0.074 0.000 1.146 204 I CA -0.013 61.258 61.300 -0.048 0.000 1.425 204 I CB 0.622 38.597 38.000 -0.041 0.000 1.383 204 I HN 0.084 nan 8.210 nan 0.000 0.562 205 V N 6.909 126.781 119.914 -0.069 0.000 2.525 205 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 205 V C -0.313 175.732 176.094 -0.082 0.000 1.034 205 V CA -0.907 61.339 62.300 -0.090 0.000 0.863 205 V CB 1.797 33.573 31.823 -0.079 0.000 0.999 205 V HN 0.586 nan 8.190 nan 0.000 0.423 206 K N 2.462 122.799 120.400 -0.106 0.000 2.328 206 K HA 0.915 5.235 4.320 -0.000 0.000 0.246 206 K C -0.795 175.749 176.600 -0.092 0.000 0.955 206 K CA -0.676 55.558 56.287 -0.088 0.000 0.817 206 K CB 2.304 34.742 32.500 -0.104 0.000 1.208 206 K HN 0.668 nan 8.250 nan 0.000 0.432 207 S N 0.301 115.972 115.700 -0.048 0.000 2.611 207 S HA 0.655 5.124 4.470 -0.000 0.000 0.268 207 S C -1.603 173.034 174.600 0.062 0.000 1.156 207 S CA -1.003 57.160 58.200 -0.063 0.000 0.817 207 S CB 0.814 63.945 63.200 -0.115 0.000 1.122 207 S HN 0.523 nan 8.310 nan 0.000 0.466 208 F N 0.050 120.047 119.950 0.079 0.000 2.565 208 F HA 0.662 5.189 4.527 -0.000 0.000 0.313 208 F C 0.219 176.086 175.800 0.113 0.000 1.091 208 F CA -0.827 57.228 58.000 0.092 0.000 0.915 208 F CB 1.077 40.151 39.000 0.124 0.000 1.208 208 F HN 0.517 nan 8.300 nan 0.000 0.453 209 N N 1.343 120.193 118.700 0.250 0.000 2.236 209 N HA 0.182 4.922 4.740 -0.000 0.000 0.196 209 N C -0.202 175.408 175.510 0.166 0.000 1.114 209 N CA -0.007 53.115 53.050 0.119 0.000 0.859 209 N CB 0.507 39.022 38.487 0.047 0.000 0.982 209 N HN 0.534 nan 8.380 nan 0.000 0.493 210 R N 0.733 121.423 120.500 0.318 0.000 2.919 210 R HA 0.376 4.716 4.340 -0.000 0.000 0.260 210 R C -0.033 176.394 176.300 0.212 0.000 1.067 210 R CA -0.578 55.645 56.100 0.206 0.000 1.003 210 R CB 1.808 32.183 30.300 0.125 0.000 1.192 210 R HN 0.078 nan 8.270 nan 0.000 0.488 211 N N 0.000 118.719 118.700 0.032 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 52.959 53.050 -0.152 0.000 0.885 211 N CB 0.000 38.290 38.487 -0.328 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667