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 1oga_1_E DATA FIRST_RESID 5 DATA SEQUENCE GITQSPKYLF RKEGQNVTLS cEQNLNHDAM YWYRQDPGQG LRLIYYSQIV DATA SEQUENCE NDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLcA SSSRSSYEQY DATA SEQUENCE FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD Q 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 5 G C 0.000 174.853 174.900 -0.079 0.000 0.946 5 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 6 I N 1.818 122.363 120.570 -0.041 0.000 2.378 6 I HA 0.535 4.702 4.170 -0.006 0.000 0.291 6 I C 0.395 176.500 176.117 -0.021 0.000 0.992 6 I CA -0.553 60.725 61.300 -0.036 0.000 1.154 6 I CB 1.870 39.853 38.000 -0.028 0.000 1.315 6 I HN 0.591 nan 8.210 nan 0.000 0.448 7 T N 2.459 117.001 114.554 -0.021 0.000 2.823 7 T HA 0.580 4.926 4.350 -0.006 0.000 0.279 7 T C -0.306 174.395 174.700 0.002 0.000 0.998 7 T CA -0.775 61.321 62.100 -0.007 0.000 0.994 7 T CB 1.421 70.287 68.868 -0.003 0.000 0.960 7 T HN 0.576 nan 8.240 nan 0.000 0.448 8 Q N 2.175 121.981 119.800 0.009 0.000 3.075 8 Q HA 0.303 4.639 4.340 -0.006 0.000 0.318 8 Q C -0.475 175.537 176.000 0.020 0.000 0.907 8 Q CA -0.527 55.297 55.803 0.035 0.000 0.882 8 Q CB 1.080 29.840 28.738 0.038 0.000 1.386 8 Q HN 0.927 nan 8.270 nan 0.000 0.408 9 S N 0.832 116.544 115.700 0.019 0.000 2.513 9 S HA 0.626 5.093 4.470 -0.006 0.000 0.276 9 S C -1.935 172.669 174.600 0.007 0.000 1.254 9 S CA -1.023 57.179 58.200 0.003 0.000 1.053 9 S CB 0.969 64.174 63.200 0.010 0.000 0.958 9 S HN 0.234 nan 8.310 nan 0.000 0.491 10 P HA 0.377 nan 4.420 nan 0.000 0.283 10 P C 0.219 177.447 177.300 -0.118 0.000 1.278 10 P CA -0.921 62.153 63.100 -0.045 0.000 0.834 10 P CB 1.421 33.111 31.700 -0.018 0.000 1.150 11 K N -0.039 120.221 120.400 -0.232 0.000 2.097 11 K HA -0.082 4.235 4.320 -0.006 0.000 0.205 11 K C -0.226 175.948 176.600 -0.711 0.000 1.050 11 K CA 1.233 57.240 56.287 -0.466 0.000 0.938 11 K CB -0.144 31.985 32.500 -0.618 0.000 0.718 11 K HN 0.422 nan 8.250 nan 0.000 0.442 12 Y N 0.112 120.208 120.300 -0.341 0.000 2.409 12 Y HA 0.468 5.015 4.550 -0.005 0.000 0.343 12 Y C -0.584 175.229 175.900 -0.144 0.000 0.973 12 Y CA -0.908 56.950 58.100 -0.405 0.000 1.064 12 Y CB 1.744 39.824 38.460 -0.633 0.000 1.207 12 Y HN -0.168 nan 8.280 nan 0.000 0.452 13 L N 4.015 125.318 121.223 0.134 0.000 2.410 13 L HA 0.515 4.852 4.340 -0.006 0.000 0.270 13 L C -1.592 175.493 176.870 0.359 0.000 0.983 13 L CA -0.778 54.177 54.840 0.192 0.000 0.822 13 L CB 2.266 44.371 42.059 0.078 0.000 1.285 13 L HN 0.574 nan 8.230 nan 0.000 0.409 14 F N 4.041 124.081 119.950 0.150 0.000 2.547 14 F HA 0.692 5.216 4.527 -0.006 0.000 0.316 14 F C -0.782 175.069 175.800 0.086 0.000 1.121 14 F CA -0.425 57.651 58.000 0.126 0.000 0.911 14 F CB 1.238 40.287 39.000 0.083 0.000 1.179 14 F HN 0.303 nan 8.300 nan 0.000 0.443 15 R N 3.854 123.899 120.500 -0.758 0.000 2.774 15 R HA 0.320 4.657 4.340 -0.006 0.000 0.272 15 R C -1.328 174.609 176.300 -0.606 0.000 1.000 15 R CA -1.140 54.658 56.100 -0.503 0.000 0.906 15 R CB 2.403 32.568 30.300 -0.225 0.000 1.227 15 R HN 0.726 nan 8.270 nan 0.000 0.468 16 K N 1.639 121.863 120.400 -0.295 0.000 2.174 16 K HA 0.092 4.409 4.320 -0.006 0.000 0.275 16 K C -0.224 176.314 176.600 -0.103 0.000 1.015 16 K CA -0.173 56.021 56.287 -0.155 0.000 0.933 16 K CB 1.044 33.528 32.500 -0.028 0.000 1.025 16 K HN 0.578 nan 8.250 nan 0.000 0.463 17 E N 2.035 122.198 120.200 -0.061 0.000 2.568 17 E HA -0.088 4.259 4.350 -0.006 0.000 0.262 17 E C 0.480 177.059 176.600 -0.034 0.000 0.961 17 E CA 1.412 57.789 56.400 -0.037 0.000 0.945 17 E CB 0.050 29.746 29.700 -0.006 0.000 0.924 17 E HN 0.860 nan 8.360 nan 0.000 0.467 18 G N 3.340 112.116 108.800 -0.041 0.000 2.176 18 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.253 18 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.253 18 G C 0.110 174.984 174.900 -0.044 0.000 0.979 18 G CA 0.399 45.477 45.100 -0.038 0.000 0.641 18 G HN 0.589 nan 8.290 nan 0.000 0.530 19 Q N 0.693 120.459 119.800 -0.057 0.000 2.372 19 Q HA 0.477 4.813 4.340 -0.006 0.000 0.259 19 Q C -0.186 175.769 176.000 -0.075 0.000 0.993 19 Q CA -0.789 54.979 55.803 -0.059 0.000 0.854 19 Q CB 0.303 29.007 28.738 -0.058 0.000 1.231 19 Q HN 0.306 nan 8.270 nan 0.000 0.462 20 N N 1.547 120.203 118.700 -0.073 0.000 2.454 20 N HA 0.155 4.891 4.740 -0.006 0.000 0.254 20 N C -1.173 174.278 175.510 -0.097 0.000 1.228 20 N CA 0.155 53.150 53.050 -0.091 0.000 0.900 20 N CB 1.288 39.724 38.487 -0.085 0.000 1.089 20 N HN 0.354 nan 8.380 nan 0.000 0.449 21 V N 1.396 121.235 119.914 -0.124 0.000 2.760 21 V HA 0.499 4.616 4.120 -0.006 0.000 0.309 21 V C -0.887 175.102 176.094 -0.176 0.000 1.077 21 V CA -0.471 61.751 62.300 -0.131 0.000 0.910 21 V CB 2.233 33.978 31.823 -0.129 0.000 1.008 21 V HN 0.683 nan 8.190 nan 0.000 0.424 22 T N 7.679 122.136 114.554 -0.161 0.000 2.770 22 T HA 0.553 4.900 4.350 -0.006 0.000 0.283 22 T C -0.413 174.172 174.700 -0.191 0.000 0.988 22 T CA -0.273 61.708 62.100 -0.198 0.000 0.957 22 T CB 0.784 69.561 68.868 -0.152 0.000 0.930 22 T HN 0.524 nan 8.240 nan 0.000 0.443 23 L N 3.471 124.519 121.223 -0.291 0.000 2.292 23 L HA 0.491 4.827 4.340 -0.006 0.000 0.284 23 L C 0.972 177.825 176.870 -0.029 0.000 1.065 23 L CA -0.792 53.919 54.840 -0.215 0.000 0.806 23 L CB 0.961 42.756 42.059 -0.440 0.000 1.175 23 L HN 0.669 nan 8.230 nan 0.000 0.431 24 S N 1.783 117.533 115.700 0.084 0.000 2.585 24 S HA 0.509 4.975 4.470 -0.006 0.000 0.277 24 S C -0.491 174.262 174.600 0.256 0.000 1.241 24 S CA -0.741 57.547 58.200 0.146 0.000 1.041 24 S CB 1.771 65.013 63.200 0.070 0.000 0.987 24 S HN 0.729 nan 8.310 nan 0.000 0.512 25 c N 3.244 121.979 118.600 0.225 0.000 2.599 25 c HA 0.651 5.217 4.570 -0.006 0.000 0.354 25 c C -1.468 172.662 174.090 0.067 0.000 1.092 25 c CA -0.288 56.101 56.329 0.101 0.000 1.280 25 c CB 0.304 42.789 42.510 -0.042 0.000 1.829 25 c HN 0.982 nan 8.230 nan 0.000 0.454 26 E N 3.822 124.036 120.200 0.023 0.000 2.248 26 E HA 0.542 4.888 4.350 -0.006 0.000 0.267 26 E C -1.162 175.426 176.600 -0.019 0.000 0.877 26 E CA -0.261 56.147 56.400 0.013 0.000 0.759 26 E CB 2.208 31.916 29.700 0.014 0.000 1.182 26 E HN 0.812 nan 8.360 nan 0.000 0.418 27 Q N 0.307 120.089 119.800 -0.030 0.000 2.347 27 Q HA 0.463 4.799 4.340 -0.006 0.000 0.271 27 Q C -0.363 175.586 176.000 -0.084 0.000 1.064 27 Q CA -0.891 54.870 55.803 -0.069 0.000 0.800 27 Q CB 1.055 29.742 28.738 -0.085 0.000 1.304 27 Q HN 0.315 nan 8.270 nan 0.000 0.438 28 N N 2.596 121.229 118.700 -0.111 0.000 2.328 28 N HA 0.152 4.889 4.740 -0.006 0.000 0.247 28 N C -0.318 175.093 175.510 -0.166 0.000 1.165 28 N CA -0.197 52.789 53.050 -0.107 0.000 0.873 28 N CB 0.191 38.631 38.487 -0.078 0.000 1.125 28 N HN 0.741 nan 8.380 nan 0.000 0.513 29 L N -1.111 119.946 121.223 -0.277 0.000 2.592 29 L HA 0.211 4.547 4.340 -0.006 0.000 0.227 29 L C 0.282 176.959 176.870 -0.321 0.000 1.127 29 L CA -0.182 54.385 54.840 -0.455 0.000 0.884 29 L CB -0.515 40.933 42.059 -1.018 0.000 1.065 29 L HN 0.165 nan 8.230 nan 0.000 0.457 30 N N 0.709 119.319 118.700 -0.151 0.000 2.754 30 N HA -0.240 4.497 4.740 -0.006 0.000 0.248 30 N C -0.112 175.469 175.510 0.118 0.000 1.093 30 N CA 0.562 53.601 53.050 -0.017 0.000 0.699 30 N CB -1.639 36.847 38.487 -0.002 0.000 1.016 30 N HN 0.514 nan 8.380 nan 0.000 0.552 31 H N -0.651 118.409 119.070 -0.017 0.000 2.487 31 H HA 0.129 4.683 4.556 -0.003 0.000 0.333 31 H C 0.506 175.824 175.328 -0.016 0.000 1.114 31 H CA -0.889 55.159 56.048 0.000 0.000 1.310 31 H CB 0.998 30.770 29.762 0.016 0.000 1.462 31 H HN 0.166 nan 8.280 nan 0.000 0.516 32 D N 1.598 122.051 120.400 0.089 0.000 2.213 32 D HA 0.036 4.672 4.640 -0.006 0.000 0.205 32 D C 0.476 176.751 176.300 -0.041 0.000 0.961 32 D CA 0.510 54.518 54.000 0.013 0.000 0.853 32 D CB 0.396 41.196 40.800 0.000 0.000 0.967 32 D HN 0.522 nan 8.370 nan 0.000 0.496 33 A N 0.573 123.379 122.820 -0.024 0.000 2.317 33 A HA 0.622 4.938 4.320 -0.006 0.000 0.327 33 A C -0.461 177.021 177.584 -0.170 0.000 1.178 33 A CA -0.337 51.629 52.037 -0.118 0.000 0.817 33 A CB 1.607 20.634 19.000 0.044 0.000 1.189 33 A HN 0.025 nan 8.150 nan 0.000 0.489 34 M N 1.594 120.860 119.600 -0.557 0.000 2.572 34 M HA 0.752 5.229 4.480 -0.006 0.000 0.299 34 M C -2.036 173.806 176.300 -0.763 0.000 1.205 34 M CA -1.246 53.754 55.300 -0.501 0.000 0.876 34 M CB 1.570 33.846 32.600 -0.540 0.000 1.728 34 M HN 0.587 nan 8.290 nan 0.000 0.458 35 Y N 0.742 121.015 120.300 -0.045 0.000 2.534 35 Y HA 0.579 5.125 4.550 -0.007 0.000 0.345 35 Y C -1.618 174.202 175.900 -0.134 0.000 1.031 35 Y CA -0.635 57.469 58.100 0.006 0.000 1.022 35 Y CB 1.698 40.042 38.460 -0.193 0.000 1.292 35 Y HN 0.733 nan 8.280 nan 0.000 0.459 36 W N 2.472 123.825 121.300 0.089 0.000 2.656 36 W HA 0.677 5.334 4.660 -0.005 0.000 0.327 36 W C -1.475 174.912 176.519 -0.219 0.000 1.041 36 W CA -0.615 56.723 57.345 -0.011 0.000 1.229 36 W CB 1.461 30.878 29.460 -0.072 0.000 1.397 36 W HN 0.379 nan 8.180 nan 0.000 0.479 37 Y N 1.606 122.143 120.300 0.396 0.000 2.576 37 Y HA 0.631 5.177 4.550 -0.007 0.000 0.346 37 Y C 0.043 175.997 175.900 0.090 0.000 1.018 37 Y CA -1.681 56.544 58.100 0.209 0.000 1.050 37 Y CB 1.952 40.523 38.460 0.185 0.000 1.280 37 Y HN 0.347 nan 8.280 nan 0.000 0.474 38 R N 0.895 121.466 120.500 0.119 0.000 2.807 38 R HA 0.738 5.075 4.340 -0.006 0.000 0.276 38 R C -1.614 174.665 176.300 -0.034 0.000 0.979 38 R CA -1.134 54.855 56.100 -0.186 0.000 0.928 38 R CB 2.476 32.527 30.300 -0.414 0.000 1.191 38 R HN 0.718 nan 8.270 nan 0.000 0.471 39 Q N 1.609 121.385 119.800 -0.040 0.000 2.271 39 Q HA 0.262 4.598 4.340 -0.006 0.000 0.268 39 Q C -1.517 174.530 176.000 0.079 0.000 1.021 39 Q CA -0.765 55.077 55.803 0.064 0.000 0.802 39 Q CB 2.270 31.101 28.738 0.155 0.000 1.282 39 Q HN 0.658 nan 8.270 nan 0.000 0.431 40 D N 4.327 124.763 120.400 0.060 0.000 2.277 40 D HA 0.355 4.992 4.640 -0.006 0.000 0.250 40 D C -2.276 174.057 176.300 0.056 0.000 1.032 40 D CA -1.269 52.770 54.000 0.064 0.000 0.947 40 D CB 1.214 42.049 40.800 0.059 0.000 1.159 40 D HN 0.424 nan 8.370 nan 0.000 0.460 41 P HA 0.005 nan 4.420 nan 0.000 0.262 41 P C 0.710 178.025 177.300 0.025 0.000 1.182 41 P CA 0.308 63.427 63.100 0.032 0.000 0.761 41 P CB 0.409 32.136 31.700 0.046 0.000 0.795 42 G N 1.941 110.746 108.800 0.008 0.000 2.187 42 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.261 42 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.261 42 G C 0.091 174.994 174.900 0.005 0.000 1.000 42 G CA 0.232 45.334 45.100 0.004 0.000 0.718 42 G HN 0.663 nan 8.290 nan 0.000 0.519 43 Q N -1.099 118.707 119.800 0.010 0.000 2.486 43 Q HA 0.656 4.992 4.340 -0.006 0.000 0.274 43 Q C 0.956 176.956 176.000 -0.000 0.000 1.076 43 Q CA -0.584 55.226 55.803 0.010 0.000 0.872 43 Q CB 1.468 30.221 28.738 0.025 0.000 1.383 43 Q HN 0.322 nan 8.270 nan 0.000 0.478 44 G N -0.139 108.659 108.800 -0.003 0.000 2.574 44 G HA2 0.538 4.494 3.960 -0.006 0.000 0.248 44 G HA3 0.538 4.494 3.960 -0.006 0.000 0.248 44 G C -0.703 174.191 174.900 -0.010 0.000 1.422 44 G CA -0.722 44.364 45.100 -0.023 0.000 1.051 44 G HN 0.350 nan 8.290 nan 0.000 0.560 45 L N 0.018 121.222 121.223 -0.032 0.000 2.325 45 L HA 0.529 4.866 4.340 -0.006 0.000 0.279 45 L C 0.276 177.221 176.870 0.126 0.000 1.054 45 L CA -0.472 54.372 54.840 0.008 0.000 0.804 45 L CB 1.394 43.347 42.059 -0.177 0.000 1.200 45 L HN 0.309 nan 8.230 nan 0.000 0.436 46 R N 2.569 123.195 120.500 0.209 0.000 2.439 46 R HA 0.417 4.754 4.340 -0.006 0.000 0.310 46 R C -1.154 175.311 176.300 0.275 0.000 0.955 46 R CA -1.056 55.166 56.100 0.202 0.000 0.853 46 R CB 2.238 32.608 30.300 0.118 0.000 1.171 46 R HN 0.343 nan 8.270 nan 0.000 0.449 47 L N 4.581 125.943 121.223 0.232 0.000 2.361 47 L HA 0.186 4.522 4.340 -0.006 0.000 0.278 47 L C 0.629 177.513 176.870 0.022 0.000 1.113 47 L CA 0.633 55.492 54.840 0.032 0.000 0.849 47 L CB 0.478 42.540 42.059 0.005 0.000 1.155 47 L HN 0.719 nan 8.230 nan 0.000 0.452 48 I N 4.407 124.971 120.570 -0.009 0.000 2.512 48 I HA 0.070 4.237 4.170 -0.006 0.000 0.247 48 I C -0.366 175.748 176.117 -0.005 0.000 1.094 48 I CA 0.301 61.581 61.300 -0.034 0.000 1.427 48 I CB 0.104 37.996 38.000 -0.181 0.000 1.149 48 I HN 0.459 nan 8.210 nan 0.000 0.438 49 Y N -0.945 119.442 120.300 0.146 0.000 2.624 49 Y HA 0.434 4.980 4.550 -0.005 0.000 0.334 49 Y C -1.039 175.143 175.900 0.470 0.000 1.155 49 Y CA -1.398 56.856 58.100 0.256 0.000 1.046 49 Y CB 1.803 40.342 38.460 0.133 0.000 1.316 49 Y HN 0.062 nan 8.280 nan 0.000 0.457 50 Y N -1.099 119.478 120.300 0.462 0.000 2.655 50 Y HA 0.813 5.359 4.550 -0.007 0.000 0.336 50 Y C -1.163 174.731 175.900 -0.010 0.000 1.154 50 Y CA -1.285 56.879 58.100 0.108 0.000 1.055 50 Y CB 1.998 40.323 38.460 -0.225 0.000 1.295 50 Y HN 0.429 nan 8.280 nan 0.000 0.465 51 S N 0.416 115.884 115.700 -0.385 0.000 2.668 51 S HA 0.265 4.732 4.470 -0.006 0.000 0.277 51 S C -0.558 173.837 174.600 -0.342 0.000 1.170 51 S CA -0.631 57.332 58.200 -0.395 0.000 0.994 51 S CB 1.599 64.374 63.200 -0.708 0.000 1.051 51 S HN 0.859 nan 8.310 nan 0.000 0.484 52 Q N 2.569 122.277 119.800 -0.153 0.000 2.424 52 Q HA 0.308 4.645 4.340 -0.006 0.000 0.204 52 Q C -0.042 175.911 176.000 -0.077 0.000 0.933 52 Q CA 0.535 56.298 55.803 -0.068 0.000 0.929 52 Q CB 0.302 29.053 28.738 0.022 0.000 1.037 52 Q HN 0.686 nan 8.270 nan 0.000 0.511 53 I N -1.824 118.686 120.570 -0.101 0.000 2.882 53 I HA 0.144 4.311 4.170 -0.006 0.000 0.298 53 I C -1.292 174.783 176.117 -0.071 0.000 1.462 53 I CA -1.006 60.252 61.300 -0.070 0.000 1.000 53 I CB 1.883 39.856 38.000 -0.044 0.000 1.340 53 I HN -0.270 nan 8.210 nan 0.000 0.462 54 V N 7.545 127.430 119.914 -0.048 0.000 2.788 54 V HA 0.204 4.320 4.120 -0.006 0.000 0.307 54 V C 0.581 176.672 176.094 -0.006 0.000 1.069 54 V CA 0.867 63.152 62.300 -0.024 0.000 1.173 54 V CB 0.084 31.900 31.823 -0.011 0.000 0.925 54 V HN 1.006 nan 8.190 nan 0.000 0.492 55 N N 3.055 121.774 118.700 0.031 0.000 2.850 55 N HA -0.167 4.570 4.740 -0.006 0.000 0.249 55 N C -0.479 175.029 175.510 -0.003 0.000 1.060 55 N CA 1.440 54.513 53.050 0.038 0.000 0.825 55 N CB -1.077 37.416 38.487 0.010 0.000 1.132 55 N HN 0.982 nan 8.380 nan 0.000 0.564 56 D N -0.890 119.511 120.400 0.002 0.000 2.859 56 D HA 0.660 5.296 4.640 -0.006 0.000 0.223 56 D C -1.110 175.190 176.300 -0.001 0.000 1.218 56 D CA -0.626 53.306 54.000 -0.114 0.000 0.850 56 D CB 1.269 41.996 40.800 -0.121 0.000 1.656 56 D HN 0.038 nan 8.370 nan 0.000 0.484 57 F N 0.233 120.156 119.950 -0.045 0.000 2.686 57 F HA 0.641 5.164 4.527 -0.007 0.000 0.311 57 F C -1.589 174.195 175.800 -0.027 0.000 1.128 57 F CA -0.961 57.024 58.000 -0.025 0.000 0.946 57 F CB 1.235 40.308 39.000 0.121 0.000 1.336 57 F HN 0.357 nan 8.300 nan 0.000 0.457 58 Q N 0.628 120.533 119.800 0.175 0.000 2.435 58 Q HA 0.482 4.818 4.340 -0.006 0.000 0.282 58 Q C -1.961 174.046 176.000 0.012 0.000 1.020 58 Q CA -1.323 54.472 55.803 -0.012 0.000 0.820 58 Q CB 2.826 31.355 28.738 -0.349 0.000 1.436 58 Q HN 0.742 nan 8.270 nan 0.000 0.395 59 K N 0.678 121.028 120.400 -0.083 0.000 2.295 59 K HA 0.363 4.680 4.320 -0.006 0.000 0.270 59 K C 0.393 176.919 176.600 -0.123 0.000 1.011 59 K CA 0.392 56.449 56.287 -0.384 0.000 0.953 59 K CB 0.759 33.077 32.500 -0.304 0.000 0.956 59 K HN 0.732 nan 8.250 nan 0.000 0.477 60 G N 0.773 109.496 108.800 -0.128 0.000 2.714 60 G HA2 -0.022 3.935 3.960 -0.006 0.000 0.197 60 G HA3 -0.022 3.935 3.960 -0.006 0.000 0.197 60 G C 0.088 175.009 174.900 0.036 0.000 1.449 60 G CA -0.249 44.915 45.100 0.107 0.000 1.065 60 G HN 0.607 nan 8.290 nan 0.000 0.575 61 D N -0.928 119.504 120.400 0.054 0.000 2.305 61 D HA 0.032 4.669 4.640 -0.006 0.000 0.206 61 D C 0.272 176.599 176.300 0.044 0.000 0.974 61 D CA 0.557 54.588 54.000 0.051 0.000 0.871 61 D CB 0.985 41.825 40.800 0.068 0.000 0.947 61 D HN 0.079 nan 8.370 nan 0.000 0.516 62 I N 0.098 120.695 120.570 0.045 0.000 2.948 62 I HA 0.281 4.448 4.170 -0.006 0.000 0.308 62 I C 0.567 176.765 176.117 0.135 0.000 1.478 62 I CA -0.487 60.869 61.300 0.092 0.000 0.843 62 I CB 0.446 38.523 38.000 0.129 0.000 2.100 62 I HN -0.204 nan 8.210 nan 0.000 0.625 63 A N 2.381 125.223 122.820 0.036 0.000 2.132 63 A HA 0.216 4.532 4.320 -0.006 0.000 0.213 63 A C 0.927 178.649 177.584 0.230 0.000 1.154 63 A CA 0.232 52.283 52.037 0.025 0.000 0.753 63 A CB -0.236 18.481 19.000 -0.471 0.000 0.826 63 A HN 0.467 nan 8.150 nan 0.000 0.469 64 E N -0.117 120.168 120.200 0.142 0.000 2.480 64 E HA 0.265 4.612 4.350 -0.006 0.000 0.258 64 E C 1.123 177.718 176.600 -0.007 0.000 0.984 64 E CA 1.110 57.558 56.400 0.079 0.000 0.930 64 E CB 0.241 29.968 29.700 0.044 0.000 0.936 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 G N 3.075 111.839 108.800 -0.060 0.000 2.195 65 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.246 65 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.246 65 G C -0.160 174.527 174.900 -0.356 0.000 0.984 65 G CA 0.083 45.036 45.100 -0.244 0.000 0.633 65 G HN 0.467 nan 8.290 nan 0.000 0.525 66 Y N 0.862 121.201 120.300 0.066 0.000 2.567 66 Y HA 0.688 5.235 4.550 -0.005 0.000 0.333 66 Y C 0.651 176.571 175.900 0.034 0.000 1.106 66 Y CA -0.198 57.921 58.100 0.032 0.000 1.157 66 Y CB 2.370 40.894 38.460 0.107 0.000 1.277 66 Y HN 0.584 nan 8.280 nan 0.000 0.490 67 S N 0.370 116.049 115.700 -0.035 0.000 2.537 67 S HA 0.844 5.311 4.470 -0.006 0.000 0.270 67 S C -1.369 172.839 174.600 -0.652 0.000 1.142 67 S CA -0.706 57.280 58.200 -0.356 0.000 0.870 67 S CB 1.178 64.245 63.200 -0.221 0.000 1.112 67 S HN 0.964 nan 8.310 nan 0.000 0.466 68 V N -1.006 118.300 119.914 -1.014 0.000 3.167 68 V HA 1.035 5.152 4.120 -0.006 0.000 0.310 68 V C -0.464 175.032 176.094 -0.997 0.000 1.207 68 V CA -0.413 61.293 62.300 -0.990 0.000 1.059 68 V CB 1.218 32.334 31.823 -1.177 0.000 1.079 68 V HN 1.685 nan 8.190 nan 0.000 0.446 69 S N 0.666 116.016 115.700 -0.584 0.000 2.579 69 S HA 0.862 5.329 4.470 -0.006 0.000 0.272 69 S C -0.770 173.869 174.600 0.064 0.000 1.141 69 S CA -0.852 57.162 58.200 -0.310 0.000 0.843 69 S CB 2.364 65.478 63.200 -0.143 0.000 1.122 69 S HN 1.239 nan 8.310 nan 0.000 0.468 70 R N 0.573 121.193 120.500 0.200 0.000 2.655 70 R HA 0.375 4.712 4.340 -0.006 0.000 0.261 70 R C 0.045 176.424 176.300 0.131 0.000 1.624 70 R CA -0.060 56.166 56.100 0.210 0.000 1.655 70 R CB -0.212 30.200 30.300 0.185 0.000 1.356 70 R HN 0.859 nan 8.270 nan 0.000 0.684 71 E N 0.648 120.906 120.200 0.097 0.000 2.285 71 E HA 0.021 4.367 4.350 -0.006 0.000 0.194 71 E C -0.096 176.531 176.600 0.045 0.000 0.997 71 E CA 0.733 57.172 56.400 0.065 0.000 0.845 71 E CB 0.406 30.135 29.700 0.049 0.000 0.782 71 E HN 0.115 nan 8.360 nan 0.000 0.491 72 K N 0.376 120.804 120.400 0.047 0.000 2.375 72 K HA 0.201 4.518 4.320 -0.006 0.000 0.249 72 K C 0.183 176.796 176.600 0.022 0.000 0.942 72 K CA -0.387 55.918 56.287 0.030 0.000 0.806 72 K CB 1.998 34.516 32.500 0.029 0.000 1.227 72 K HN -0.191 nan 8.250 nan 0.000 0.430 73 K N 1.209 121.614 120.400 0.008 0.000 2.147 73 K HA -0.155 4.162 4.320 -0.006 0.000 0.205 73 K C 0.383 176.981 176.600 -0.003 0.000 1.049 73 K CA 1.780 58.064 56.287 -0.006 0.000 0.936 73 K CB 0.338 32.836 32.500 -0.004 0.000 0.722 73 K HN 0.415 nan 8.250 nan 0.000 0.446 74 E N 0.108 120.312 120.200 0.006 0.000 2.481 74 E HA 0.031 4.378 4.350 -0.006 0.000 0.195 74 E C 0.005 176.621 176.600 0.026 0.000 1.047 74 E CA 0.012 56.415 56.400 0.005 0.000 0.867 74 E CB 0.752 30.451 29.700 -0.001 0.000 0.858 74 E HN 0.044 nan 8.360 nan 0.000 0.513 75 S N -0.398 115.336 115.700 0.056 0.000 2.548 75 S HA 0.619 5.085 4.470 -0.006 0.000 0.286 75 S C -1.831 172.903 174.600 0.224 0.000 1.098 75 S CA -0.751 57.514 58.200 0.108 0.000 0.930 75 S CB 0.678 63.928 63.200 0.083 0.000 1.070 75 S HN 0.066 nan 8.310 nan 0.000 0.480 76 F N 5.638 125.615 119.950 0.046 0.000 3.050 76 F HA 0.470 4.993 4.527 -0.007 0.000 0.382 76 F C -2.686 173.280 175.800 0.276 0.000 1.246 76 F CA -2.058 56.000 58.000 0.098 0.000 1.217 76 F CB 1.661 40.684 39.000 0.039 0.000 1.795 76 F HN 0.312 nan 8.300 nan 0.000 0.622 77 P HA 0.215 nan 4.420 nan 0.000 0.281 77 P C -0.937 176.140 177.300 -0.370 0.000 1.252 77 P CA -0.287 62.777 63.100 -0.059 0.000 0.778 77 P CB 2.201 33.856 31.700 -0.074 0.000 0.895 78 L N 4.096 124.976 121.223 -0.572 0.000 2.280 78 L HA 0.424 4.760 4.340 -0.006 0.000 0.287 78 L C -0.318 176.191 176.870 -0.602 0.000 1.023 78 L CA 0.173 54.448 54.840 -0.941 0.000 0.819 78 L CB 1.088 41.992 42.059 -1.925 0.000 1.212 78 L HN 0.245 nan 8.230 nan 0.000 0.420 79 T N 4.696 118.992 114.554 -0.430 0.000 2.767 79 T HA 0.488 4.835 4.350 -0.006 0.000 0.284 79 T C -0.457 174.132 174.700 -0.184 0.000 0.973 79 T CA -0.338 61.593 62.100 -0.282 0.000 0.996 79 T CB 1.219 69.951 68.868 -0.227 0.000 0.927 79 T HN 0.342 nan 8.240 nan 0.000 0.456 80 V N 5.004 124.806 119.914 -0.187 0.000 2.318 80 V HA 0.382 4.498 4.120 -0.006 0.000 0.271 80 V C 1.033 177.020 176.094 -0.180 0.000 1.030 80 V CA -0.730 61.472 62.300 -0.163 0.000 0.844 80 V CB 0.597 32.313 31.823 -0.178 0.000 1.015 80 V HN 1.113 nan 8.190 nan 0.000 0.460 81 T N 1.420 115.857 114.554 -0.196 0.000 2.920 81 T HA 0.212 4.558 4.350 -0.006 0.000 0.292 81 T C 0.694 175.304 174.700 -0.150 0.000 1.093 81 T CA -0.502 61.509 62.100 -0.148 0.000 0.944 81 T CB 0.823 69.618 68.868 -0.121 0.000 1.605 81 T HN 0.399 nan 8.240 nan 0.000 0.590 82 S N 1.197 116.831 115.700 -0.110 0.000 4.053 82 S HA 0.396 4.862 4.470 -0.006 0.000 0.184 82 S C 1.531 176.064 174.600 -0.111 0.000 1.324 82 S CA -0.228 57.917 58.200 -0.092 0.000 0.956 82 S CB -1.303 61.860 63.200 -0.062 0.000 1.503 82 S HN 0.824 nan 8.310 nan 0.000 0.440 83 A N 1.702 124.418 122.820 -0.174 0.000 1.844 83 A HA -0.002 4.315 4.320 -0.006 0.000 0.214 83 A C 1.122 178.636 177.584 -0.116 0.000 1.217 83 A CA 1.506 53.413 52.037 -0.217 0.000 0.644 83 A CB -0.278 18.491 19.000 -0.386 0.000 0.850 83 A HN 0.558 nan 8.150 nan 0.000 0.456 84 Q N -4.185 115.564 119.800 -0.085 0.000 2.894 84 Q HA 0.306 4.643 4.340 -0.006 0.000 0.328 84 Q C -1.515 174.481 176.000 -0.007 0.000 0.807 84 Q CA -0.665 55.118 55.803 -0.034 0.000 0.831 84 Q CB 0.632 29.358 28.738 -0.019 0.000 1.389 84 Q HN 0.165 nan 8.270 nan 0.000 0.489 85 K N 2.158 122.565 120.400 0.012 0.000 2.978 85 K HA 0.128 4.444 4.320 -0.006 0.000 0.261 85 K C -0.559 176.073 176.600 0.053 0.000 1.181 85 K CA 0.710 57.016 56.287 0.032 0.000 1.164 85 K CB -1.395 31.125 32.500 0.033 0.000 1.331 85 K HN 0.555 nan 8.250 nan 0.000 0.266 86 N N -2.743 115.992 118.700 0.060 0.000 2.300 86 N HA 0.008 4.744 4.740 -0.006 0.000 0.231 86 N C -2.056 173.534 175.510 0.134 0.000 1.406 86 N CA -0.517 52.590 53.050 0.094 0.000 1.064 86 N CB 0.080 38.620 38.487 0.089 0.000 1.280 86 N HN -0.036 nan 8.380 nan 0.000 0.547 87 P HA -0.011 nan 4.420 nan 0.000 0.225 87 P C -0.165 177.322 177.300 0.311 0.000 1.156 87 P CA 0.805 64.024 63.100 0.199 0.000 0.787 87 P CB -0.011 31.735 31.700 0.077 0.000 0.802 88 T N 1.402 116.097 114.554 0.235 0.000 2.817 88 T HA 0.427 4.774 4.350 -0.006 0.000 0.295 88 T C 0.350 175.204 174.700 0.257 0.000 0.958 88 T CA 0.692 62.950 62.100 0.264 0.000 1.157 88 T CB 0.110 69.113 68.868 0.224 0.000 0.898 88 T HN 0.306 nan 8.240 nan 0.000 0.536 89 A N 3.582 126.584 122.820 0.304 0.000 2.415 89 A HA 0.559 4.876 4.320 -0.006 0.000 0.294 89 A C -1.803 175.911 177.584 0.216 0.000 1.019 89 A CA -0.966 51.159 52.037 0.148 0.000 0.603 89 A CB 0.449 19.386 19.000 -0.104 0.000 1.382 89 A HN 0.716 nan 8.150 nan 0.000 0.483 90 F N 1.121 121.030 119.950 -0.069 0.000 2.405 90 F HA 0.684 5.208 4.527 -0.006 0.000 0.355 90 F C -1.100 174.644 175.800 -0.094 0.000 1.121 90 F CA -0.331 57.674 58.000 0.007 0.000 1.112 90 F CB 0.617 39.618 39.000 0.002 0.000 1.126 90 F HN 0.495 nan 8.300 nan 0.000 0.481 91 Y N 6.618 126.806 120.300 -0.187 0.000 2.331 91 Y HA 0.551 5.097 4.550 -0.006 0.000 0.338 91 Y C -0.674 175.134 175.900 -0.152 0.000 0.992 91 Y CA -0.723 57.344 58.100 -0.056 0.000 1.121 91 Y CB 1.508 40.010 38.460 0.071 0.000 1.184 91 Y HN 0.418 nan 8.280 nan 0.000 0.469 92 L N 3.797 125.108 121.223 0.146 0.000 2.362 92 L HA 0.562 4.898 4.340 -0.006 0.000 0.275 92 L C -0.790 176.151 176.870 0.117 0.000 0.998 92 L CA -0.688 54.196 54.840 0.074 0.000 0.820 92 L CB 1.734 43.846 42.059 0.087 0.000 1.270 92 L HN 0.700 nan 8.230 nan 0.000 0.415 93 c N 3.241 121.675 118.600 -0.276 0.000 2.391 93 c HA 0.973 5.540 4.570 -0.006 0.000 0.339 93 c C 0.086 173.996 174.090 -0.300 0.000 1.205 93 c CA -0.187 55.736 56.329 -0.675 0.000 1.937 93 c CB 0.828 42.604 42.510 -1.223 0.000 2.341 93 c HN 0.938 nan 8.230 nan 0.000 0.516 94 A N 3.176 125.826 122.820 -0.284 0.000 2.566 94 A HA 0.937 5.254 4.320 -0.006 0.000 0.292 94 A C -0.619 176.935 177.584 -0.050 0.000 1.112 94 A CA -0.062 51.759 52.037 -0.360 0.000 0.707 94 A CB 1.594 19.988 19.000 -1.011 0.000 1.302 94 A HN 1.757 nan 8.150 nan 0.000 0.409 95 S N -0.194 115.529 115.700 0.038 0.000 2.595 95 S HA 0.901 5.368 4.470 -0.006 0.000 0.281 95 S C -0.546 174.209 174.600 0.257 0.000 1.117 95 S CA 0.090 58.430 58.200 0.233 0.000 0.873 95 S CB 1.573 64.938 63.200 0.274 0.000 1.108 95 S HN 2.131 nan 8.310 nan 0.000 0.477 96 S N 0.146 115.917 115.700 0.118 0.000 2.564 96 S HA 0.579 5.045 4.470 -0.006 0.000 0.274 96 S C 0.964 175.262 174.600 -0.502 0.000 1.124 96 S CA -0.128 57.943 58.200 -0.216 0.000 0.869 96 S CB 1.226 64.406 63.200 -0.033 0.000 1.105 96 S HN 1.468 nan 8.310 nan 0.000 0.472 97 S N 1.183 116.446 115.700 -0.729 0.000 2.365 97 S HA -0.162 4.305 4.470 -0.006 0.000 0.225 97 S C 0.811 175.360 174.600 -0.086 0.000 1.039 97 S CA 0.954 58.937 58.200 -0.361 0.000 1.033 97 S CB -0.778 62.360 63.200 -0.104 0.000 0.887 97 S HN 1.064 nan 8.310 nan 0.000 0.447 98 R N 1.095 121.582 120.500 -0.022 0.000 2.807 98 R HA 0.621 4.958 4.340 -0.006 0.000 0.276 98 R C -0.621 175.728 176.300 0.082 0.000 0.979 98 R CA -0.397 55.714 56.100 0.018 0.000 0.928 98 R CB 1.328 31.624 30.300 -0.006 0.000 1.191 98 R HN 0.205 nan 8.270 nan 0.000 0.471 99 S N 0.950 116.713 115.700 0.105 0.000 2.568 99 S HA 0.111 4.578 4.470 -0.006 0.000 0.282 99 S C 0.294 174.982 174.600 0.148 0.000 1.338 99 S CA 0.250 58.566 58.200 0.194 0.000 1.045 99 S CB 0.887 64.204 63.200 0.195 0.000 0.873 99 S HN 0.897 nan 8.310 nan 0.000 0.516 100 S N -0.527 115.248 115.700 0.125 0.000 2.427 100 S HA -0.194 4.273 4.470 -0.006 0.000 0.253 100 S C -0.071 174.575 174.600 0.077 0.000 1.246 100 S CA 1.295 59.528 58.200 0.055 0.000 1.421 100 S CB -1.953 61.290 63.200 0.072 0.000 1.769 100 S HN 0.884 nan 8.310 nan 0.000 0.620 101 Y N 3.097 123.360 120.300 -0.061 0.000 2.436 101 Y HA 0.475 5.020 4.550 -0.007 0.000 0.336 101 Y C 0.646 176.477 175.900 -0.116 0.000 1.318 101 Y CA -0.879 57.176 58.100 -0.074 0.000 1.493 101 Y CB 0.303 38.730 38.460 -0.056 0.000 1.547 101 Y HN 0.349 nan 8.280 nan 0.000 0.549 102 E N 1.825 121.527 120.200 -0.831 0.000 2.529 102 E HA -0.008 4.339 4.350 -0.006 0.000 0.259 102 E C -1.244 175.119 176.600 -0.395 0.000 0.966 102 E CA -0.020 56.007 56.400 -0.622 0.000 0.937 102 E CB 0.208 29.453 29.700 -0.758 0.000 0.923 102 E HN 0.538 nan 8.360 nan 0.000 0.468 103 Q N 2.185 121.750 119.800 -0.391 0.000 2.235 103 Q HA 0.301 4.638 4.340 -0.006 0.000 0.256 103 Q C -1.352 174.405 176.000 -0.406 0.000 0.951 103 Q CA -0.693 54.904 55.803 -0.343 0.000 0.890 103 Q CB 1.394 29.843 28.738 -0.483 0.000 1.279 103 Q HN 0.549 nan 8.270 nan 0.000 0.444 104 Y N 0.954 121.193 120.300 -0.101 0.000 2.335 104 Y HA 0.372 4.922 4.550 -0.001 0.000 0.338 104 Y C -0.676 175.163 175.900 -0.101 0.000 0.977 104 Y CA -0.567 57.538 58.100 0.009 0.000 1.114 104 Y CB 0.937 39.441 38.460 0.074 0.000 1.182 104 Y HN 0.496 nan 8.280 nan 0.000 0.463 105 F N 1.298 121.289 119.950 0.068 0.000 2.399 105 F HA 0.581 5.105 4.527 -0.005 0.000 0.334 105 F C 1.043 176.851 175.800 0.014 0.000 1.097 105 F CA -0.584 57.423 58.000 0.012 0.000 1.076 105 F CB 1.113 40.082 39.000 -0.051 0.000 1.162 105 F HN 0.575 nan 8.300 nan 0.000 0.495 106 G N 1.928 110.813 108.800 0.143 0.000 2.621 106 G HA2 0.284 4.241 3.960 -0.006 0.000 0.271 106 G HA3 0.284 4.241 3.960 -0.006 0.000 0.271 106 G C -1.807 173.150 174.900 0.094 0.000 1.236 106 G CA -0.957 44.182 45.100 0.065 0.000 0.958 106 G HN 0.484 nan 8.290 nan 0.000 0.512 107 P HA 0.138 nan 4.420 nan 0.000 0.231 107 P C 0.856 178.222 177.300 0.110 0.000 1.168 107 P CA 1.207 64.353 63.100 0.078 0.000 0.779 107 P CB 0.169 31.895 31.700 0.042 0.000 0.844 108 G N -0.916 107.880 108.800 -0.007 0.000 2.692 108 G HA2 -0.058 3.898 3.960 -0.006 0.000 0.686 108 G HA3 -0.058 3.898 3.960 -0.006 0.000 0.686 108 G C -0.970 173.916 174.900 -0.024 0.000 1.243 108 G CA -0.690 44.277 45.100 -0.221 0.000 0.782 108 G HN 0.184 nan 8.290 nan 0.000 0.625 109 T N 1.910 116.435 114.554 -0.048 0.000 2.881 109 T HA 0.624 4.971 4.350 -0.006 0.000 0.290 109 T C 0.215 175.043 174.700 0.213 0.000 1.000 109 T CA -0.745 61.387 62.100 0.053 0.000 0.978 109 T CB 1.314 70.220 68.868 0.064 0.000 0.997 109 T HN 0.643 nan 8.240 nan 0.000 0.443 110 R N 2.376 122.948 120.500 0.121 0.000 2.198 110 R HA 0.461 4.797 4.340 -0.006 0.000 0.339 110 R C -0.920 175.498 176.300 0.197 0.000 1.020 110 R CA -0.839 55.391 56.100 0.217 0.000 0.864 110 R CB 0.916 31.229 30.300 0.021 0.000 1.105 110 R HN 0.311 nan 8.270 nan 0.000 0.463 111 L N 2.258 123.698 121.223 0.361 0.000 2.296 111 L HA 0.419 4.755 4.340 -0.006 0.000 0.286 111 L C -0.740 176.354 176.870 0.374 0.000 1.023 111 L CA 0.228 55.262 54.840 0.323 0.000 0.812 111 L CB 2.122 44.308 42.059 0.212 0.000 1.223 111 L HN 0.418 nan 8.230 nan 0.000 0.421 112 T N 4.579 119.353 114.554 0.367 0.000 2.812 112 T HA 0.622 4.968 4.350 -0.006 0.000 0.282 112 T C -0.957 173.787 174.700 0.073 0.000 0.990 112 T CA -0.369 61.886 62.100 0.258 0.000 0.960 112 T CB 1.554 70.533 68.868 0.185 0.000 0.948 112 T HN 0.362 nan 8.240 nan 0.000 0.438 113 V N 3.115 123.065 119.914 0.059 0.000 2.448 113 V HA 0.623 4.739 4.120 -0.006 0.000 0.295 113 V C 0.365 176.488 176.094 0.047 0.000 1.025 113 V CA -0.579 61.680 62.300 -0.068 0.000 0.859 113 V CB 1.830 33.642 31.823 -0.019 0.000 0.988 113 V HN 0.928 nan 8.190 nan 0.000 0.431 114 T N 2.309 116.860 114.554 -0.005 0.000 2.940 114 T HA 0.340 4.687 4.350 -0.006 0.000 0.288 114 T C 0.895 175.658 174.700 0.106 0.000 1.033 114 T CA -0.516 61.707 62.100 0.205 0.000 1.033 114 T CB 1.665 70.836 68.868 0.505 0.000 1.079 114 T HN 0.742 nan 8.240 nan 0.000 0.496 115 E N 1.324 121.592 120.200 0.113 0.000 2.072 115 E HA 0.010 4.357 4.350 -0.006 0.000 0.190 115 E C 0.182 176.826 176.600 0.075 0.000 0.982 115 E CA 1.002 57.443 56.400 0.069 0.000 0.803 115 E CB 0.240 29.972 29.700 0.052 0.000 0.755 115 E HN 0.581 nan 8.360 nan 0.000 0.453 116 D N -0.756 119.709 120.400 0.110 0.000 2.964 116 D HA 0.153 4.790 4.640 -0.006 0.000 0.234 116 D C 0.964 177.386 176.300 0.205 0.000 1.223 116 D CA -0.307 53.763 54.000 0.116 0.000 0.889 116 D CB 1.809 42.648 40.800 0.066 0.000 1.609 116 D HN -0.133 nan 8.370 nan 0.000 0.523 117 L N 2.392 123.761 121.223 0.242 0.000 2.261 117 L HA -0.148 4.188 4.340 -0.006 0.000 0.216 117 L C 1.919 179.001 176.870 0.354 0.000 1.114 117 L CA 0.790 55.856 54.840 0.377 0.000 0.777 117 L CB -0.224 42.072 42.059 0.395 0.000 0.910 117 L HN 0.164 nan 8.230 nan 0.000 0.440 118 K N -0.070 120.441 120.400 0.185 0.000 2.555 118 K HA -0.019 4.297 4.320 -0.006 0.000 0.193 118 K C 1.158 177.768 176.600 0.016 0.000 1.032 118 K CA 0.461 56.799 56.287 0.084 0.000 1.004 118 K CB -0.426 32.048 32.500 -0.043 0.000 0.804 118 K HN 0.386 nan 8.250 nan 0.000 0.496 119 N N 0.609 119.361 118.700 0.087 0.000 2.412 119 N HA -0.023 4.713 4.740 -0.006 0.000 0.184 119 N C 0.034 175.620 175.510 0.126 0.000 1.101 119 N CA 0.125 53.214 53.050 0.065 0.000 0.881 119 N CB 0.428 38.869 38.487 -0.077 0.000 0.969 119 N HN -0.097 nan 8.380 nan 0.000 0.459 120 V N 2.058 122.019 119.914 0.079 0.000 2.508 120 V HA 0.207 4.324 4.120 -0.006 0.000 0.281 120 V C -0.397 175.545 176.094 -0.254 0.000 1.041 120 V CA 0.095 62.449 62.300 0.089 0.000 1.016 120 V CB -0.134 31.646 31.823 -0.071 0.000 0.984 120 V HN -0.048 nan 8.190 nan 0.000 0.478 121 F N 6.008 126.045 119.950 0.146 0.000 2.569 121 F HA 0.557 5.080 4.527 -0.006 0.000 0.312 121 F C -2.276 173.310 175.800 -0.356 0.000 1.109 121 F CA -2.142 55.839 58.000 -0.030 0.000 0.919 121 F CB 2.736 41.748 39.000 0.020 0.000 1.211 121 F HN 0.313 nan 8.300 nan 0.000 0.446 122 P HA 0.263 nan 4.420 nan 0.000 0.278 122 P C -2.843 174.187 177.300 -0.451 0.000 1.258 122 P CA -1.799 60.709 63.100 -0.986 0.000 0.811 122 P CB 0.881 32.252 31.700 -0.549 0.000 1.063 123 P HA 0.250 nan 4.420 nan 0.000 0.277 123 P C -0.489 176.764 177.300 -0.079 0.000 1.240 123 P CA -0.035 63.008 63.100 -0.095 0.000 0.798 123 P CB 1.079 32.651 31.700 -0.213 0.000 0.979 124 E N 0.400 120.602 120.200 0.005 0.000 2.191 124 E HA 0.441 4.787 4.350 -0.006 0.000 0.278 124 E C -0.786 175.816 176.600 0.003 0.000 0.972 124 E CA -1.008 55.387 56.400 -0.009 0.000 0.804 124 E CB 1.746 31.451 29.700 0.010 0.000 1.110 124 E HN 0.183 nan 8.360 nan 0.000 0.394 125 V N 1.605 121.503 119.914 -0.027 0.000 2.540 125 V HA 0.716 4.832 4.120 -0.006 0.000 0.302 125 V C -0.544 175.526 176.094 -0.040 0.000 1.035 125 V CA -0.670 61.610 62.300 -0.033 0.000 0.873 125 V CB 1.619 33.389 31.823 -0.088 0.000 0.992 125 V HN 0.776 nan 8.190 nan 0.000 0.428 126 A N 3.867 126.675 122.820 -0.020 0.000 2.449 126 A HA 0.898 5.215 4.320 -0.006 0.000 0.302 126 A C -1.275 176.229 177.584 -0.134 0.000 1.048 126 A CA -0.581 51.377 52.037 -0.131 0.000 0.708 126 A CB 2.077 20.953 19.000 -0.206 0.000 1.274 126 A HN 0.634 nan 8.150 nan 0.000 0.410 127 V N 2.102 121.876 119.914 -0.234 0.000 2.417 127 V HA 0.516 4.632 4.120 -0.006 0.000 0.291 127 V C -1.194 174.753 176.094 -0.246 0.000 1.024 127 V CA -0.225 62.039 62.300 -0.059 0.000 0.861 127 V CB 1.030 32.886 31.823 0.054 0.000 0.985 127 V HN 0.683 nan 8.190 nan 0.000 0.436 128 F N 2.404 122.402 119.950 0.079 0.000 2.427 128 F HA 0.471 4.995 4.527 -0.006 0.000 0.346 128 F C 0.782 176.568 175.800 -0.024 0.000 1.120 128 F CA -0.727 57.295 58.000 0.036 0.000 1.033 128 F CB 1.052 40.065 39.000 0.021 0.000 1.126 128 F HN 0.461 nan 8.300 nan 0.000 0.462 129 E N 4.641 124.891 120.200 0.083 0.000 2.383 129 E HA 0.161 4.508 4.350 -0.006 0.000 0.264 129 E C -2.123 174.354 176.600 -0.205 0.000 1.050 129 E CA -1.772 54.575 56.400 -0.087 0.000 0.896 129 E CB 0.256 30.010 29.700 0.089 0.000 0.982 129 E HN 0.274 nan 8.360 nan 0.000 0.424 130 P HA -0.069 nan 4.420 nan 0.000 0.266 130 P C -0.517 176.640 177.300 -0.239 0.000 1.195 130 P CA -0.038 62.785 63.100 -0.463 0.000 0.768 130 P CB 0.716 31.922 31.700 -0.823 0.000 0.838 131 S N 1.526 117.146 115.700 -0.133 0.000 2.584 131 S HA 0.072 4.539 4.470 -0.006 0.000 0.273 131 S C 1.400 175.985 174.600 -0.025 0.000 1.311 131 S CA -0.499 57.672 58.200 -0.048 0.000 1.034 131 S CB 0.869 64.050 63.200 -0.032 0.000 0.939 131 S HN 0.552 nan 8.310 nan 0.000 0.513 132 E N 3.270 123.483 120.200 0.022 0.000 2.118 132 E HA -0.181 4.166 4.350 -0.006 0.000 0.195 132 E C 1.911 178.533 176.600 0.036 0.000 0.992 132 E CA 1.670 58.099 56.400 0.048 0.000 0.804 132 E CB -1.368 28.368 29.700 0.060 0.000 0.741 132 E HN 0.788 nan 8.360 nan 0.000 0.458 133 A N 1.802 124.633 122.820 0.018 0.000 1.877 133 A HA -0.246 4.071 4.320 -0.006 0.000 0.216 133 A C 2.235 179.842 177.584 0.037 0.000 1.186 133 A CA 1.914 53.960 52.037 0.015 0.000 0.620 133 A CB -0.723 18.265 19.000 -0.020 0.000 0.822 133 A HN 0.447 nan 8.150 nan 0.000 0.443 134 E N -0.166 120.043 120.200 0.014 0.000 2.077 134 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 134 E C 1.917 178.544 176.600 0.045 0.000 0.989 134 E CA 1.371 57.789 56.400 0.029 0.000 0.800 134 E CB -0.243 29.440 29.700 -0.029 0.000 0.746 134 E HN 0.670 nan 8.360 nan 0.000 0.452 135 I N 1.209 121.792 120.570 0.023 0.000 2.226 135 I HA -0.273 3.894 4.170 -0.006 0.000 0.245 135 I C 2.681 178.835 176.117 0.063 0.000 1.100 135 I CA 1.502 62.827 61.300 0.041 0.000 1.374 135 I CB -0.316 37.723 38.000 0.064 0.000 1.057 135 I HN 0.203 nan 8.210 nan 0.000 0.413 136 S N -0.962 114.783 115.700 0.075 0.000 2.436 136 S HA -0.199 4.267 4.470 -0.006 0.000 0.228 136 S C 1.904 176.563 174.600 0.098 0.000 1.014 136 S CA 0.830 59.077 58.200 0.078 0.000 0.950 136 S CB -0.455 62.790 63.200 0.075 0.000 0.784 136 S HN 0.500 nan 8.310 nan 0.000 0.504 137 H N 1.993 121.066 119.070 0.004 0.000 2.415 137 H HA 0.122 4.675 4.556 -0.006 0.000 0.297 137 H C 2.138 177.464 175.328 -0.003 0.000 1.048 137 H CA 1.975 58.022 56.048 -0.001 0.000 1.365 137 H CB 0.023 29.780 29.762 -0.007 0.000 1.421 137 H HN 0.619 nan 8.280 nan 0.000 0.533 138 T N -4.037 110.515 114.554 -0.002 0.000 2.959 138 T HA 0.118 4.464 4.350 -0.006 0.000 0.254 138 T C 0.826 175.508 174.700 -0.029 0.000 1.003 138 T CA 0.502 62.567 62.100 -0.058 0.000 0.950 138 T CB 0.379 69.240 68.868 -0.011 0.000 1.090 138 T HN 0.200 nan 8.240 nan 0.000 0.503 139 Q N 0.487 120.288 119.800 0.002 0.000 2.493 139 Q HA -0.136 4.200 4.340 -0.006 0.000 0.260 139 Q C -0.717 175.298 176.000 0.025 0.000 0.905 139 Q CA 1.042 56.857 55.803 0.020 0.000 1.140 139 Q CB -1.997 26.747 28.738 0.009 0.000 1.435 139 Q HN 0.768 nan 8.270 nan 0.000 0.581 140 K N -0.987 119.418 120.400 0.008 0.000 2.443 140 K HA 0.895 5.212 4.320 -0.006 0.000 0.251 140 K C -1.189 175.382 176.600 -0.048 0.000 0.972 140 K CA -0.486 55.795 56.287 -0.009 0.000 0.833 140 K CB 2.049 34.531 32.500 -0.030 0.000 1.317 140 K HN 0.089 nan 8.250 nan 0.000 0.441 141 A N 1.237 123.999 122.820 -0.096 0.000 2.357 141 A HA 0.459 4.775 4.320 -0.006 0.000 0.295 141 A C -0.961 176.440 177.584 -0.305 0.000 1.121 141 A CA -0.609 51.280 52.037 -0.246 0.000 0.742 141 A CB 1.131 19.919 19.000 -0.355 0.000 1.181 141 A HN 0.513 nan 8.150 nan 0.000 0.454 142 T N 3.414 117.788 114.554 -0.300 0.000 2.749 142 T HA 0.527 4.873 4.350 -0.006 0.000 0.287 142 T C -0.303 174.200 174.700 -0.329 0.000 0.970 142 T CA -0.032 61.901 62.100 -0.277 0.000 0.980 142 T CB 0.317 69.081 68.868 -0.174 0.000 0.924 142 T HN 0.390 nan 8.240 nan 0.000 0.456 143 L N 3.688 124.689 121.223 -0.370 0.000 2.322 143 L HA 0.630 4.967 4.340 -0.006 0.000 0.279 143 L C -0.176 176.678 176.870 -0.026 0.000 1.036 143 L CA -0.557 54.123 54.840 -0.266 0.000 0.807 143 L CB 1.549 43.386 42.059 -0.369 0.000 1.226 143 L HN 0.355 nan 8.230 nan 0.000 0.433 144 V N 1.457 121.488 119.914 0.194 0.000 2.540 144 V HA 0.417 4.534 4.120 -0.006 0.000 0.302 144 V C -0.678 175.714 176.094 0.496 0.000 1.035 144 V CA -0.685 61.801 62.300 0.310 0.000 0.873 144 V CB 1.931 33.842 31.823 0.147 0.000 0.992 144 V HN 0.894 nan 8.190 nan 0.000 0.428 145 c N 6.794 125.675 118.600 0.469 0.000 2.351 145 c HA 0.749 5.315 4.570 -0.006 0.000 0.326 145 c C -0.547 173.667 174.090 0.207 0.000 1.272 145 c CA -0.500 55.973 56.329 0.239 0.000 1.650 145 c CB -0.142 42.269 42.510 -0.164 0.000 2.257 145 c HN 0.872 nan 8.230 nan 0.000 0.505 146 L N 5.729 127.096 121.223 0.239 0.000 2.349 146 L HA 0.616 4.953 4.340 -0.006 0.000 0.278 146 L C 0.164 177.125 176.870 0.151 0.000 0.996 146 L CA -0.247 54.719 54.840 0.210 0.000 0.825 146 L CB 1.530 43.765 42.059 0.294 0.000 1.243 146 L HN 0.850 nan 8.230 nan 0.000 0.412 147 A N 2.455 125.363 122.820 0.146 0.000 2.271 147 A HA 0.779 5.096 4.320 -0.006 0.000 0.317 147 A C -0.039 177.743 177.584 0.330 0.000 1.245 147 A CA -0.367 51.760 52.037 0.150 0.000 0.857 147 A CB 0.918 19.933 19.000 0.026 0.000 1.175 147 A HN 0.659 nan 8.150 nan 0.000 0.512 148 T N -1.287 113.430 114.554 0.271 0.000 2.901 148 T HA 0.650 4.996 4.350 -0.006 0.000 0.293 148 T C 0.733 175.533 174.700 0.167 0.000 1.084 148 T CA 0.046 62.270 62.100 0.208 0.000 1.008 148 T CB 1.353 70.280 68.868 0.098 0.000 1.170 148 T HN 2.324 nan 8.240 nan 0.000 0.509 149 G N 1.188 109.989 108.800 0.002 0.000 2.225 149 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.267 149 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.267 149 G C -0.144 174.767 174.900 0.017 0.000 1.024 149 G CA 0.532 45.583 45.100 -0.081 0.000 0.784 149 G HN 1.334 nan 8.290 nan 0.000 0.507 150 F N -1.432 118.554 119.950 0.061 0.000 2.399 150 F HA 0.853 5.376 4.527 -0.005 0.000 0.328 150 F C -0.243 175.774 175.800 0.360 0.000 1.084 150 F CA -2.735 55.321 58.000 0.093 0.000 1.053 150 F CB 1.198 40.176 39.000 -0.037 0.000 1.209 150 F HN 0.211 nan 8.300 nan 0.000 0.502 151 Y N 3.168 123.726 120.300 0.430 0.000 2.424 151 Y HA 0.427 4.974 4.550 -0.005 0.000 0.323 151 Y C -2.990 173.114 175.900 0.341 0.000 1.174 151 Y CA -2.441 55.897 58.100 0.398 0.000 1.060 151 Y CB 2.079 40.729 38.460 0.317 0.000 1.314 151 Y HN 0.563 nan 8.280 nan 0.000 0.439 152 P HA 0.042 nan 4.420 nan 0.000 0.274 152 P C -0.459 176.740 177.300 -0.168 0.000 1.260 152 P CA 0.082 62.693 63.100 -0.815 0.000 0.793 152 P CB 0.937 32.035 31.700 -1.003 0.000 1.048 153 D N -0.589 119.637 120.400 -0.291 0.000 3.032 153 D HA 0.006 4.643 4.640 -0.006 0.000 0.241 153 D C -0.499 175.923 176.300 0.204 0.000 1.196 153 D CA 0.008 53.968 54.000 -0.067 0.000 0.927 153 D CB -1.559 38.804 40.800 -0.727 0.000 1.129 153 D HN 0.310 nan 8.370 nan 0.000 0.458 154 H N 0.104 119.176 119.070 0.004 0.000 2.632 154 H HA 0.407 4.960 4.556 -0.005 0.000 0.258 154 H C -0.364 174.730 175.328 -0.391 0.000 1.278 154 H CA -1.071 54.770 56.048 -0.346 0.000 1.352 154 H CB 0.731 30.221 29.762 -0.453 0.000 1.418 154 H HN 0.055 nan 8.280 nan 0.000 0.513 155 V N -0.054 119.755 119.914 -0.176 0.000 3.114 155 V HA 0.551 4.668 4.120 -0.006 0.000 0.308 155 V C -0.675 175.394 176.094 -0.042 0.000 1.168 155 V CA -1.072 61.130 62.300 -0.163 0.000 1.015 155 V CB 2.927 34.514 31.823 -0.393 0.000 1.050 155 V HN 0.555 nan 8.190 nan 0.000 0.433 156 E N 2.291 122.494 120.200 0.004 0.000 2.244 156 E HA 0.559 4.905 4.350 -0.006 0.000 0.260 156 E C -1.360 175.249 176.600 0.014 0.000 0.884 156 E CA -0.443 56.005 56.400 0.081 0.000 0.777 156 E CB 2.648 32.467 29.700 0.198 0.000 1.197 156 E HN 0.789 nan 8.360 nan 0.000 0.416 157 L N 2.800 124.022 121.223 -0.002 0.000 2.309 157 L HA 0.589 4.926 4.340 -0.006 0.000 0.282 157 L C -0.756 176.101 176.870 -0.022 0.000 1.036 157 L CA -0.158 54.648 54.840 -0.056 0.000 0.806 157 L CB 0.991 42.996 42.059 -0.090 0.000 1.220 157 L HN 0.631 nan 8.230 nan 0.000 0.429 158 S N 1.955 117.630 115.700 -0.041 0.000 2.564 158 S HA 0.604 5.070 4.470 -0.006 0.000 0.274 158 S C -1.573 173.005 174.600 -0.038 0.000 1.124 158 S CA -0.823 57.378 58.200 0.002 0.000 0.869 158 S CB 1.063 64.326 63.200 0.105 0.000 1.105 158 S HN 0.591 nan 8.310 nan 0.000 0.472 159 W N 0.541 121.789 121.300 -0.087 0.000 2.551 159 W HA 0.699 5.355 4.660 -0.006 0.000 0.330 159 W C -1.433 174.958 176.519 -0.214 0.000 1.063 159 W CA -0.188 57.149 57.345 -0.014 0.000 1.222 159 W CB 1.383 30.823 29.460 -0.033 0.000 1.349 159 W HN 0.676 nan 8.180 nan 0.000 0.536 160 W N 2.808 124.215 121.300 0.178 0.000 2.683 160 W HA 0.616 5.272 4.660 -0.007 0.000 0.329 160 W C -1.272 175.245 176.519 -0.003 0.000 1.037 160 W CA -0.980 56.386 57.345 0.034 0.000 1.232 160 W CB 1.217 30.650 29.460 -0.045 0.000 1.390 160 W HN -0.168 nan 8.180 nan 0.000 0.465 161 V N 4.628 124.617 119.914 0.125 0.000 2.407 161 V HA 0.252 4.369 4.120 -0.006 0.000 0.291 161 V C -0.009 176.093 176.094 0.014 0.000 1.018 161 V CA -1.218 61.074 62.300 -0.013 0.000 0.842 161 V CB 1.333 33.164 31.823 0.014 0.000 0.996 161 V HN 0.691 nan 8.190 nan 0.000 0.426 162 N N 4.214 122.891 118.700 -0.039 0.000 2.716 162 N HA -0.223 4.513 4.740 -0.006 0.000 0.250 162 N C 1.196 176.789 175.510 0.137 0.000 1.033 162 N CA 1.473 54.564 53.050 0.069 0.000 0.727 162 N CB -0.976 37.545 38.487 0.057 0.000 0.950 162 N HN 1.530 nan 8.380 nan 0.000 0.541 163 G N -1.085 107.833 108.800 0.197 0.000 2.179 163 G HA2 -0.359 3.597 3.960 -0.006 0.000 0.260 163 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.260 163 G C -0.037 175.095 174.900 0.386 0.000 0.977 163 G CA 0.864 46.123 45.100 0.265 0.000 0.641 163 G HN 0.698 nan 8.290 nan 0.000 0.533 164 K N 0.848 121.413 120.400 0.276 0.000 2.292 164 K HA 0.506 4.823 4.320 -0.006 0.000 0.257 164 K C -0.117 176.369 176.600 -0.190 0.000 0.940 164 K CA -0.702 55.650 56.287 0.110 0.000 0.811 164 K CB 1.237 33.757 32.500 0.033 0.000 1.120 164 K HN 0.218 nan 8.250 nan 0.000 0.428 165 E N 3.339 123.089 120.200 -0.749 0.000 2.344 165 E HA 0.105 4.452 4.350 -0.006 0.000 0.270 165 E C -0.565 175.625 176.600 -0.684 0.000 1.021 165 E CA -0.632 55.014 56.400 -1.256 0.000 0.887 165 E CB 0.828 29.610 29.700 -1.531 0.000 0.997 165 E HN 0.415 nan 8.360 nan 0.000 0.429 166 V N 2.453 122.004 119.914 -0.606 0.000 2.769 166 V HA 0.440 4.557 4.120 -0.006 0.000 0.312 166 V C -0.594 175.128 176.094 -0.620 0.000 1.058 166 V CA -0.616 61.421 62.300 -0.438 0.000 0.952 166 V CB 1.619 33.318 31.823 -0.207 0.000 1.019 166 V HN 0.819 nan 8.190 nan 0.000 0.445 167 H N 1.378 120.392 119.070 -0.094 0.000 2.549 167 H HA 0.494 5.047 4.556 -0.005 0.000 0.253 167 H C 0.203 175.491 175.328 -0.066 0.000 1.170 167 H CA 0.340 56.349 56.048 -0.065 0.000 0.943 167 H CB 0.461 30.186 29.762 -0.062 0.000 1.849 167 H HN 0.888 nan 8.280 nan 0.000 0.603 168 S N -0.586 115.093 115.700 -0.035 0.000 2.500 168 S HA 0.523 4.989 4.470 -0.006 0.000 0.301 168 S C 1.163 175.697 174.600 -0.109 0.000 1.092 168 S CA -0.390 57.773 58.200 -0.062 0.000 1.030 168 S CB 1.870 65.021 63.200 -0.083 0.000 1.031 168 S HN 0.539 nan 8.310 nan 0.000 0.483 169 G N 1.062 109.804 108.800 -0.098 0.000 2.225 169 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.267 169 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.267 169 G C -0.087 174.711 174.900 -0.169 0.000 1.024 169 G CA 0.330 45.352 45.100 -0.129 0.000 0.784 169 G HN 1.125 nan 8.290 nan 0.000 0.507 170 V N -0.241 119.600 119.914 -0.121 0.000 2.581 170 V HA 0.817 4.933 4.120 -0.006 0.000 0.303 170 V C 0.298 176.384 176.094 -0.013 0.000 1.041 170 V CA 0.056 62.293 62.300 -0.104 0.000 0.907 170 V CB 2.079 33.885 31.823 -0.029 0.000 0.994 170 V HN 0.587 nan 8.190 nan 0.000 0.442 171 S N 2.654 118.368 115.700 0.024 0.000 2.775 171 S HA 0.512 4.979 4.470 -0.006 0.000 0.277 171 S C -0.535 174.129 174.600 0.106 0.000 1.156 171 S CA -0.379 57.851 58.200 0.050 0.000 1.081 171 S CB 1.116 64.326 63.200 0.016 0.000 1.054 171 S HN 0.793 nan 8.310 nan 0.000 0.482 172 T N 4.019 118.643 114.554 0.116 0.000 2.824 172 T HA 0.352 4.698 4.350 -0.006 0.000 0.280 172 T C -0.698 174.055 174.700 0.090 0.000 0.995 172 T CA -0.619 61.558 62.100 0.129 0.000 1.009 172 T CB 0.841 69.789 68.868 0.133 0.000 0.955 172 T HN 0.557 nan 8.240 nan 0.000 0.452 173 D N 4.087 124.541 120.400 0.090 0.000 2.571 173 D HA 0.038 4.674 4.640 -0.006 0.000 0.231 173 D C -1.315 175.023 176.300 0.065 0.000 1.133 173 D CA -1.254 52.790 54.000 0.074 0.000 0.862 173 D CB 0.843 41.694 40.800 0.085 0.000 1.179 173 D HN 0.245 nan 8.370 nan 0.000 0.474 174 P HA -0.084 nan 4.420 nan 0.000 0.216 174 P C -0.212 177.109 177.300 0.034 0.000 1.153 174 P CA 1.205 64.324 63.100 0.031 0.000 0.848 174 P CB 0.435 32.145 31.700 0.016 0.000 0.787 175 Q N -1.725 118.103 119.800 0.047 0.000 2.397 175 Q HA 0.439 4.775 4.340 -0.006 0.000 0.275 175 Q C -2.563 173.493 176.000 0.093 0.000 1.090 175 Q CA -1.970 53.868 55.803 0.057 0.000 0.809 175 Q CB 1.134 29.899 28.738 0.045 0.000 1.362 175 Q HN -0.112 nan 8.270 nan 0.000 0.431 176 P HA 0.237 nan 4.420 nan 0.000 0.277 176 P C -0.999 176.417 177.300 0.193 0.000 1.276 176 P CA -0.412 62.796 63.100 0.181 0.000 0.788 176 P CB 0.599 32.410 31.700 0.186 0.000 1.114 177 L N 0.292 121.623 121.223 0.179 0.000 2.341 177 L HA 0.395 4.731 4.340 -0.006 0.000 0.278 177 L C 0.294 177.186 176.870 0.037 0.000 1.005 177 L CA -0.825 54.077 54.840 0.103 0.000 0.818 177 L CB 1.542 43.627 42.059 0.042 0.000 1.259 177 L HN 0.191 nan 8.230 nan 0.000 0.418 178 K N 2.727 123.099 120.400 -0.046 0.000 2.349 178 K HA 0.106 4.423 4.320 -0.006 0.000 0.288 178 K C 0.465 176.940 176.600 -0.207 0.000 1.058 178 K CA -0.182 55.932 56.287 -0.288 0.000 0.953 178 K CB 1.048 33.401 32.500 -0.245 0.000 0.997 178 K HN 0.558 nan 8.250 nan 0.000 0.477 179 E N 1.949 121.997 120.200 -0.254 0.000 2.478 179 E HA -0.127 4.219 4.350 -0.006 0.000 0.198 179 E C -0.129 176.380 176.600 -0.151 0.000 1.046 179 E CA 0.677 56.972 56.400 -0.174 0.000 0.870 179 E CB 0.243 29.832 29.700 -0.184 0.000 0.818 179 E HN 0.361 nan 8.360 nan 0.000 0.527 180 Q N -0.743 118.954 119.800 -0.171 0.000 3.966 180 Q HA 0.126 4.462 4.340 -0.006 0.000 0.198 180 Q C -2.337 173.595 176.000 -0.114 0.000 0.872 180 Q CA -1.251 54.476 55.803 -0.127 0.000 0.767 180 Q CB 1.282 29.944 28.738 -0.127 0.000 1.516 180 Q HN 0.023 nan 8.270 nan 0.000 0.434 181 P HA -0.213 nan 4.420 nan 0.000 0.219 181 P C 1.104 178.382 177.300 -0.037 0.000 1.144 181 P CA 1.782 64.849 63.100 -0.055 0.000 0.806 181 P CB 0.404 32.084 31.700 -0.033 0.000 0.771 182 A N -0.956 121.839 122.820 -0.042 0.000 1.855 182 A HA -0.063 4.253 4.320 -0.006 0.000 0.215 182 A C 1.083 178.651 177.584 -0.027 0.000 1.191 182 A CA 0.637 52.657 52.037 -0.028 0.000 0.613 182 A CB -1.306 17.675 19.000 -0.030 0.000 0.829 182 A HN 0.190 nan 8.150 nan 0.000 0.442 183 L N 0.352 121.547 121.223 -0.046 0.000 2.416 183 L HA 0.248 4.585 4.340 -0.006 0.000 0.272 183 L C 0.856 177.709 176.870 -0.028 0.000 1.161 183 L CA 0.259 55.073 54.840 -0.044 0.000 0.845 183 L CB 0.226 42.242 42.059 -0.072 0.000 1.119 183 L HN 0.353 nan 8.230 nan 0.000 0.464 184 N N 1.289 119.992 118.700 0.004 0.000 2.459 184 N HA -0.070 4.667 4.740 -0.006 0.000 0.181 184 N C 0.104 175.666 175.510 0.085 0.000 1.046 184 N CA 1.133 54.216 53.050 0.056 0.000 0.904 184 N CB 0.181 38.711 38.487 0.071 0.000 0.964 184 N HN 0.702 nan 8.380 nan 0.000 0.444 185 D N -0.562 119.824 120.400 -0.023 0.000 2.559 185 D HA 0.029 4.666 4.640 -0.006 0.000 0.234 185 D C -0.327 175.789 176.300 -0.306 0.000 1.226 185 D CA -0.017 53.864 54.000 -0.198 0.000 0.830 185 D CB 0.131 40.736 40.800 -0.326 0.000 1.028 185 D HN 0.107 nan 8.370 nan 0.000 0.492 186 S N 0.606 116.203 115.700 -0.172 0.000 2.563 186 S HA 0.101 4.567 4.470 -0.006 0.000 0.284 186 S C 0.678 175.083 174.600 -0.326 0.000 1.331 186 S CA -0.197 57.849 58.200 -0.256 0.000 1.047 186 S CB 1.035 64.061 63.200 -0.290 0.000 0.859 186 S HN 0.103 nan 8.310 nan 0.000 0.514 187 R N 1.431 121.755 120.500 -0.293 0.000 2.577 187 R HA 0.431 4.768 4.340 -0.006 0.000 0.269 187 R C -0.973 175.021 176.300 -0.509 0.000 1.084 187 R CA -0.231 55.735 56.100 -0.222 0.000 1.163 187 R CB 0.473 30.665 30.300 -0.181 0.000 1.100 187 R HN 0.647 nan 8.270 nan 0.000 0.547 188 Y N -1.161 118.867 120.300 -0.454 0.000 2.598 188 Y HA 0.425 4.972 4.550 -0.005 0.000 0.340 188 Y C 0.129 175.548 175.900 -0.801 0.000 1.038 188 Y CA -0.649 57.064 58.100 -0.645 0.000 1.100 188 Y CB 2.425 40.401 38.460 -0.806 0.000 1.281 188 Y HN 0.435 nan 8.280 nan 0.000 0.488 189 S N 1.426 117.016 115.700 -0.182 0.000 2.568 189 S HA 0.755 5.221 4.470 -0.006 0.000 0.293 189 S C -1.976 172.766 174.600 0.237 0.000 1.089 189 S CA -0.581 57.651 58.200 0.054 0.000 0.945 189 S CB 1.911 65.136 63.200 0.042 0.000 1.077 189 S HN 0.459 nan 8.310 nan 0.000 0.485 190 L N 2.439 123.875 121.223 0.354 0.000 2.482 190 L HA 0.752 5.089 4.340 -0.006 0.000 0.263 190 L C -0.711 176.269 176.870 0.184 0.000 0.957 190 L CA -0.026 54.982 54.840 0.280 0.000 0.836 190 L CB 2.068 44.336 42.059 0.349 0.000 1.324 190 L HN 0.753 nan 8.230 nan 0.000 0.406 191 S N 2.396 118.178 115.700 0.137 0.000 2.600 191 S HA 0.958 5.425 4.470 -0.006 0.000 0.300 191 S C -0.716 173.969 174.600 0.141 0.000 1.087 191 S CA -0.413 57.861 58.200 0.122 0.000 0.965 191 S CB 1.882 65.132 63.200 0.084 0.000 1.089 191 S HN 0.910 nan 8.310 nan 0.000 0.496 192 S N 0.229 116.047 115.700 0.198 0.000 2.556 192 S HA 0.731 5.197 4.470 -0.006 0.000 0.271 192 S C -1.573 173.259 174.600 0.386 0.000 1.135 192 S CA -0.833 57.544 58.200 0.295 0.000 0.858 192 S CB 1.416 64.841 63.200 0.375 0.000 1.114 192 S HN 0.838 nan 8.310 nan 0.000 0.468 193 R N 1.035 121.696 120.500 0.268 0.000 2.686 193 R HA 0.735 5.072 4.340 -0.006 0.000 0.286 193 R C -1.650 174.498 176.300 -0.253 0.000 0.969 193 R CA -0.668 55.468 56.100 0.060 0.000 0.898 193 R CB 1.857 32.147 30.300 -0.018 0.000 1.183 193 R HN 0.475 nan 8.270 nan 0.000 0.456 194 L N 1.892 122.730 121.223 -0.641 0.000 2.372 194 L HA 0.547 4.884 4.340 -0.006 0.000 0.274 194 L C -1.150 175.405 176.870 -0.526 0.000 0.988 194 L CA -0.258 54.039 54.840 -0.906 0.000 0.833 194 L CB 1.457 42.436 42.059 -1.801 0.000 1.236 194 L HN 0.551 nan 8.230 nan 0.000 0.410 195 R N 4.286 124.583 120.500 -0.338 0.000 2.494 195 R HA 0.855 5.191 4.340 -0.006 0.000 0.305 195 R C -1.205 174.995 176.300 -0.166 0.000 0.959 195 R CA -0.564 55.396 56.100 -0.233 0.000 0.864 195 R CB 1.611 31.811 30.300 -0.165 0.000 1.159 195 R HN 0.630 nan 8.270 nan 0.000 0.446 196 V N 0.377 120.227 119.914 -0.106 0.000 3.141 196 V HA 0.647 4.764 4.120 -0.006 0.000 0.312 196 V C -0.128 176.000 176.094 0.056 0.000 1.157 196 V CA -1.004 61.296 62.300 -0.000 0.000 1.041 196 V CB 1.760 33.696 31.823 0.189 0.000 1.071 196 V HN 0.884 nan 8.190 nan 0.000 0.441 197 S N 0.970 116.737 115.700 0.112 0.000 2.585 197 S HA 0.550 5.017 4.470 -0.006 0.000 0.273 197 S C 1.315 176.042 174.600 0.211 0.000 1.339 197 S CA 0.086 58.361 58.200 0.126 0.000 1.028 197 S CB 1.138 64.413 63.200 0.126 0.000 0.906 197 S HN 1.939 nan 8.310 nan 0.000 0.528 198 A N 2.224 125.141 122.820 0.162 0.000 1.933 198 A HA -0.073 4.243 4.320 -0.006 0.000 0.218 198 A C 2.470 180.204 177.584 0.251 0.000 1.175 198 A CA 2.113 54.276 52.037 0.211 0.000 0.628 198 A CB -2.046 17.040 19.000 0.143 0.000 0.814 198 A HN 1.201 nan 8.150 nan 0.000 0.444 199 T N -3.033 111.640 114.554 0.198 0.000 2.720 199 T HA -0.231 4.116 4.350 -0.006 0.000 0.268 199 T C 1.719 176.546 174.700 0.212 0.000 1.037 199 T CA 1.670 63.873 62.100 0.173 0.000 1.144 199 T CB -0.585 68.370 68.868 0.145 0.000 0.864 199 T HN 0.329 nan 8.240 nan 0.000 0.444 200 F N 0.634 120.679 119.950 0.158 0.000 2.146 200 F HA 0.101 4.625 4.527 -0.006 0.000 0.298 200 F C 2.314 178.289 175.800 0.293 0.000 1.096 200 F CA 0.894 59.009 58.000 0.193 0.000 1.275 200 F CB -0.417 38.705 39.000 0.203 0.000 1.008 200 F HN 0.327 nan 8.300 nan 0.000 0.480 201 W N 1.305 122.734 121.300 0.216 0.000 2.519 201 W HA -0.134 4.522 4.660 -0.006 0.000 0.266 201 W C 1.149 177.714 176.519 0.077 0.000 1.253 201 W CA 1.085 58.521 57.345 0.151 0.000 1.274 201 W CB -0.286 29.213 29.460 0.064 0.000 1.114 201 W HN 0.174 nan 8.180 nan 0.000 0.596 202 Q N 0.381 120.173 119.800 -0.013 0.000 2.444 202 Q HA -0.061 4.275 4.340 -0.006 0.000 0.206 202 Q C 0.217 176.124 176.000 -0.155 0.000 0.948 202 Q CA 0.120 55.855 55.803 -0.112 0.000 0.946 202 Q CB -0.208 28.550 28.738 0.034 0.000 1.027 202 Q HN -0.020 nan 8.270 nan 0.000 0.513 203 N N 1.185 119.764 118.700 -0.202 0.000 2.462 203 N HA 0.114 4.851 4.740 -0.006 0.000 0.242 203 N C -2.253 173.127 175.510 -0.217 0.000 1.010 203 N CA -2.249 50.683 53.050 -0.195 0.000 0.939 203 N CB 1.406 39.747 38.487 -0.243 0.000 1.127 203 N HN -0.180 nan 8.380 nan 0.000 0.509 204 P HA -0.036 nan 4.420 nan 0.000 0.226 204 P C 0.867 178.138 177.300 -0.048 0.000 1.146 204 P CA 0.752 63.783 63.100 -0.115 0.000 0.773 204 P CB 0.386 32.028 31.700 -0.096 0.000 0.772 205 R N -1.477 118.977 120.500 -0.077 0.000 2.193 205 R HA 0.100 4.437 4.340 -0.006 0.000 0.213 205 R C 0.365 176.640 176.300 -0.042 0.000 1.055 205 R CA 0.428 56.505 56.100 -0.039 0.000 0.995 205 R CB -1.041 29.223 30.300 -0.060 0.000 0.893 205 R HN 0.297 nan 8.270 nan 0.000 0.459 206 N N 1.838 120.438 118.700 -0.167 0.000 2.470 206 N HA -0.026 4.710 4.740 -0.006 0.000 0.268 206 N C -0.482 174.879 175.510 -0.248 0.000 1.136 206 N CA 0.288 53.141 53.050 -0.328 0.000 0.961 206 N CB 0.728 38.791 38.487 -0.707 0.000 1.067 206 N HN 0.232 nan 8.380 nan 0.000 0.468 207 H N 2.474 121.252 119.070 -0.486 0.000 2.466 207 H HA 0.369 4.921 4.556 -0.006 0.000 0.338 207 H C -1.102 173.852 175.328 -0.624 0.000 1.091 207 H CA -0.617 55.104 56.048 -0.545 0.000 1.207 207 H CB 0.662 30.222 29.762 -0.337 0.000 1.466 207 H HN 0.302 nan 8.280 nan 0.000 0.493 208 F N 3.584 123.288 119.950 -0.410 0.000 2.520 208 F HA 0.457 4.981 4.527 -0.006 0.000 0.322 208 F C 0.125 175.725 175.800 -0.333 0.000 1.103 208 F CA -0.861 57.036 58.000 -0.173 0.000 0.926 208 F CB 1.912 41.007 39.000 0.158 0.000 1.154 208 F HN 0.400 nan 8.300 nan 0.000 0.453 209 R N 1.987 122.506 120.500 0.032 0.000 2.564 209 R HA 0.616 4.953 4.340 -0.006 0.000 0.284 209 R C -1.898 174.420 176.300 0.030 0.000 1.031 209 R CA -0.506 55.557 56.100 -0.061 0.000 0.904 209 R CB 1.685 31.846 30.300 -0.232 0.000 1.199 209 R HN 0.897 nan 8.270 nan 0.000 0.443 210 c N 4.305 122.769 118.600 -0.227 0.000 2.273 210 c HA 0.427 4.994 4.570 -0.006 0.000 0.328 210 c C -0.344 173.566 174.090 -0.301 0.000 1.275 210 c CA -0.199 55.783 56.329 -0.577 0.000 1.704 210 c CB 0.805 42.787 42.510 -0.880 0.000 2.326 210 c HN 0.900 nan 8.230 nan 0.000 0.517 211 Q N 4.614 124.299 119.800 -0.193 0.000 2.333 211 Q HA 0.679 5.015 4.340 -0.006 0.000 0.267 211 Q C -1.665 174.261 176.000 -0.123 0.000 1.012 211 Q CA -0.471 55.254 55.803 -0.129 0.000 0.824 211 Q CB 1.712 30.419 28.738 -0.051 0.000 1.290 211 Q HN 0.686 nan 8.270 nan 0.000 0.449 212 V N 4.164 123.991 119.914 -0.144 0.000 2.376 212 V HA 0.199 4.316 4.120 -0.006 0.000 0.287 212 V C -0.564 175.449 176.094 -0.135 0.000 1.015 212 V CA -0.756 61.454 62.300 -0.150 0.000 0.834 212 V CB 1.373 33.073 31.823 -0.205 0.000 1.001 212 V HN 0.778 nan 8.190 nan 0.000 0.428 213 Q N 4.287 124.017 119.800 -0.117 0.000 2.294 213 Q HA 0.439 4.775 4.340 -0.006 0.000 0.257 213 Q C -1.239 174.612 176.000 -0.248 0.000 0.955 213 Q CA 0.031 55.721 55.803 -0.188 0.000 0.936 213 Q CB 1.023 29.668 28.738 -0.155 0.000 1.188 213 Q HN 0.596 nan 8.270 nan 0.000 0.420 214 F N 4.572 124.246 119.950 -0.459 0.000 2.450 214 F HA 0.521 5.045 4.527 -0.005 0.000 0.332 214 F C -1.670 173.799 175.800 -0.551 0.000 1.093 214 F CA -0.941 56.807 58.000 -0.419 0.000 1.003 214 F CB 0.990 39.816 39.000 -0.291 0.000 1.151 214 F HN 0.552 nan 8.300 nan 0.000 0.474 215 Y N 4.646 124.325 120.300 -1.036 0.000 2.334 215 Y HA 0.612 5.158 4.550 -0.006 0.000 0.336 215 Y C 0.525 175.694 175.900 -1.219 0.000 0.960 215 Y CA -0.198 57.416 58.100 -0.811 0.000 1.164 215 Y CB 1.467 39.645 38.460 -0.470 0.000 1.155 215 Y HN 0.802 nan 8.280 nan 0.000 0.478 216 G N 2.093 110.412 108.800 -0.803 0.000 3.340 216 G HA2 0.445 4.402 3.960 -0.006 0.000 0.176 216 G HA3 0.445 4.402 3.960 -0.006 0.000 0.176 216 G C -0.683 174.069 174.900 -0.247 0.000 1.103 216 G CA -0.958 43.759 45.100 -0.638 0.000 0.779 216 G HN 0.403 nan 8.290 nan 0.000 0.673 217 L N 0.931 122.050 121.223 -0.174 0.000 2.473 217 L HA 0.432 4.768 4.340 -0.006 0.000 0.268 217 L C 0.914 177.779 176.870 -0.008 0.000 1.215 217 L CA -0.090 54.729 54.840 -0.036 0.000 0.823 217 L CB 1.235 43.245 42.059 -0.081 0.000 1.099 217 L HN 0.472 nan 8.230 nan 0.000 0.483 218 S N -0.616 115.114 115.700 0.051 0.000 2.776 218 S HA 0.241 4.707 4.470 -0.006 0.000 0.306 218 S C 0.709 175.332 174.600 0.039 0.000 1.114 218 S CA -0.593 57.632 58.200 0.043 0.000 0.973 218 S CB 1.226 64.467 63.200 0.068 0.000 1.250 218 S HN 0.617 nan 8.310 nan 0.000 0.549 219 E N 1.207 121.429 120.200 0.037 0.000 2.358 219 E HA -0.040 4.307 4.350 -0.006 0.000 0.195 219 E C 1.326 177.959 176.600 0.054 0.000 1.010 219 E CA 0.483 56.907 56.400 0.039 0.000 0.856 219 E CB -0.509 29.209 29.700 0.030 0.000 0.795 219 E HN 0.597 nan 8.360 nan 0.000 0.504 220 N N 1.271 120.006 118.700 0.058 0.000 2.396 220 N HA -0.095 4.642 4.740 -0.006 0.000 0.180 220 N C -0.224 175.335 175.510 0.081 0.000 1.028 220 N CA 0.513 53.600 53.050 0.061 0.000 0.893 220 N CB 0.289 38.809 38.487 0.054 0.000 0.967 220 N HN -0.082 nan 8.380 nan 0.000 0.440 221 D N 1.564 122.027 120.400 0.105 0.000 2.312 221 D HA 0.055 4.692 4.640 -0.006 0.000 0.252 221 D C -0.161 176.241 176.300 0.169 0.000 1.150 221 D CA 0.052 54.140 54.000 0.146 0.000 0.870 221 D CB 0.898 41.810 40.800 0.186 0.000 1.153 221 D HN 0.235 nan 8.370 nan 0.000 0.457 222 E N 1.342 121.644 120.200 0.170 0.000 2.373 222 E HA 0.196 4.543 4.350 -0.006 0.000 0.263 222 E C -0.235 176.547 176.600 0.304 0.000 1.073 222 E CA -0.182 56.324 56.400 0.176 0.000 0.894 222 E CB 1.716 31.479 29.700 0.105 0.000 1.008 222 E HN 0.505 nan 8.360 nan 0.000 0.420 223 W N 1.938 123.250 121.300 0.019 0.000 2.884 223 W HA 0.140 4.797 4.660 -0.005 0.000 0.336 223 W C -0.209 176.314 176.519 0.006 0.000 1.038 223 W CA -0.351 57.001 57.345 0.011 0.000 1.247 223 W CB 1.896 31.362 29.460 0.009 0.000 1.351 223 W HN 0.486 nan 8.180 nan 0.000 0.446 224 T N 2.762 117.004 114.554 -0.520 0.000 3.003 224 T HA 0.078 4.425 4.350 -0.006 0.000 0.261 224 T C 0.592 174.988 174.700 -0.506 0.000 1.003 224 T CA 0.408 62.282 62.100 -0.377 0.000 0.917 224 T CB 0.103 68.828 68.868 -0.239 0.000 1.084 224 T HN 0.395 nan 8.240 nan 0.000 0.522 225 Q N 1.734 120.928 119.800 -1.010 0.000 2.454 225 Q HA 0.123 4.459 4.340 -0.006 0.000 0.247 225 Q C 0.513 176.396 176.000 -0.195 0.000 1.028 225 Q CA 0.069 55.496 55.803 -0.627 0.000 0.910 225 Q CB 0.721 28.976 28.738 -0.806 0.000 1.276 225 Q HN 0.333 nan 8.270 nan 0.000 0.489 226 D N 0.660 121.033 120.400 -0.046 0.000 2.149 226 D HA -0.072 4.565 4.640 -0.006 0.000 0.201 226 D C 0.688 177.077 176.300 0.148 0.000 0.972 226 D CA 0.798 54.828 54.000 0.050 0.000 0.835 226 D CB 0.180 40.998 40.800 0.030 0.000 0.966 226 D HN 0.468 nan 8.370 nan 0.000 0.476 227 R N 0.816 121.441 120.500 0.208 0.000 2.774 227 R HA 0.446 4.783 4.340 -0.006 0.000 0.269 227 R C 0.146 176.638 176.300 0.320 0.000 1.068 227 R CA -0.501 55.740 56.100 0.235 0.000 1.180 227 R CB 0.422 30.867 30.300 0.241 0.000 1.077 227 R HN -0.157 nan 8.270 nan 0.000 0.513 228 A N 2.092 125.005 122.820 0.155 0.000 2.540 228 A HA 0.046 4.363 4.320 -0.006 0.000 0.239 228 A C 0.030 177.522 177.584 -0.152 0.000 1.061 228 A CA -0.201 51.866 52.037 0.051 0.000 0.758 228 A CB 0.024 19.019 19.000 -0.009 0.000 0.991 228 A HN 0.795 nan 8.150 nan 0.000 0.502 229 K N 3.890 124.045 120.400 -0.410 0.000 2.447 229 K HA 0.170 4.486 4.320 -0.006 0.000 0.281 229 K C -2.386 173.788 176.600 -0.710 0.000 1.031 229 K CA -0.862 54.710 56.287 -1.192 0.000 1.019 229 K CB 0.393 32.355 32.500 -0.896 0.000 0.918 229 K HN 0.407 nan 8.250 nan 0.000 0.476 230 P HA -0.027 nan 4.420 nan 0.000 0.235 230 P C 0.109 177.314 177.300 -0.158 0.000 1.765 230 P CA -0.361 62.523 63.100 -0.360 0.000 1.034 230 P CB -0.096 31.389 31.700 -0.359 0.000 1.984 231 V N -0.521 119.302 119.914 -0.153 0.000 3.214 231 V HA 0.373 4.490 4.120 -0.006 0.000 0.306 231 V C 0.599 176.680 176.094 -0.020 0.000 1.078 231 V CA -0.384 61.859 62.300 -0.096 0.000 1.077 231 V CB -0.199 31.563 31.823 -0.102 0.000 1.121 231 V HN 0.130 nan 8.190 nan 0.000 0.468 232 T N 4.300 118.793 114.554 -0.101 0.000 2.908 232 T HA 0.367 4.714 4.350 -0.006 0.000 0.301 232 T C -0.011 174.622 174.700 -0.111 0.000 1.019 232 T CA 0.586 62.576 62.100 -0.184 0.000 1.152 232 T CB -0.400 68.356 68.868 -0.186 0.000 0.966 232 T HN 1.078 nan 8.240 nan 0.000 0.540 233 Q N 1.952 121.693 119.800 -0.098 0.000 2.756 233 Q HA 0.547 4.884 4.340 -0.006 0.000 0.295 233 Q C -1.821 174.118 176.000 -0.101 0.000 0.903 233 Q CA -1.029 54.726 55.803 -0.081 0.000 0.768 233 Q CB 1.033 29.751 28.738 -0.033 0.000 1.472 233 Q HN 0.509 nan 8.270 nan 0.000 0.416 234 I N 1.461 121.967 120.570 -0.107 0.000 2.377 234 I HA 0.526 4.693 4.170 -0.006 0.000 0.293 234 I C -0.835 175.216 176.117 -0.110 0.000 0.987 234 I CA -1.213 60.015 61.300 -0.119 0.000 1.185 234 I CB 1.999 39.921 38.000 -0.131 0.000 1.341 234 I HN 0.386 nan 8.210 nan 0.000 0.455 235 V N 5.114 124.957 119.914 -0.120 0.000 2.487 235 V HA 0.507 4.624 4.120 -0.006 0.000 0.298 235 V C -0.241 175.776 176.094 -0.128 0.000 1.028 235 V CA -0.332 61.899 62.300 -0.116 0.000 0.860 235 V CB 1.805 33.554 31.823 -0.124 0.000 0.991 235 V HN 0.802 nan 8.190 nan 0.000 0.427 236 S N 2.244 117.874 115.700 -0.117 0.000 2.632 236 S HA 0.967 5.434 4.470 -0.006 0.000 0.289 236 S C -0.423 174.116 174.600 -0.101 0.000 1.115 236 S CA -0.498 57.623 58.200 -0.131 0.000 0.889 236 S CB 2.172 65.283 63.200 -0.149 0.000 1.116 236 S HN 1.171 nan 8.310 nan 0.000 0.486 237 A N 1.296 124.049 122.820 -0.112 0.000 2.515 237 A HA 0.820 5.136 4.320 -0.006 0.000 0.298 237 A C -1.098 176.444 177.584 -0.071 0.000 1.059 237 A CA -0.840 51.152 52.037 -0.075 0.000 0.698 237 A CB 1.342 20.288 19.000 -0.089 0.000 1.289 237 A HN 0.835 nan 8.150 nan 0.000 0.404 238 E N 0.268 120.448 120.200 -0.032 0.000 2.433 238 E HA 0.845 5.192 4.350 -0.006 0.000 0.273 238 E C -0.612 175.969 176.600 -0.033 0.000 0.950 238 E CA -1.070 55.274 56.400 -0.093 0.000 0.796 238 E CB 2.199 31.779 29.700 -0.200 0.000 1.330 238 E HN 1.342 nan 8.360 nan 0.000 0.455 239 A N 0.620 123.388 122.820 -0.086 0.000 2.609 239 A HA 0.645 4.962 4.320 -0.006 0.000 0.291 239 A C -1.925 175.735 177.584 0.127 0.000 1.096 239 A CA -0.796 51.360 52.037 0.200 0.000 0.684 239 A CB 1.453 20.681 19.000 0.381 0.000 1.282 239 A HN 0.567 nan 8.150 nan 0.000 0.412 240 W N 0.583 122.085 121.300 0.336 0.000 2.844 240 W HA 0.543 5.200 4.660 -0.005 0.000 0.340 240 W C 0.597 176.998 176.519 -0.196 0.000 1.093 240 W CA -0.515 56.942 57.345 0.187 0.000 1.212 240 W CB 2.034 31.530 29.460 0.061 0.000 1.422 240 W HN 1.191 nan 8.180 nan 0.000 0.515 241 G N 1.770 110.509 108.800 -0.102 0.000 2.664 241 G HA2 0.385 4.342 3.960 -0.006 0.000 0.242 241 G HA3 0.385 4.342 3.960 -0.006 0.000 0.242 241 G C -0.580 173.946 174.900 -0.623 0.000 1.225 241 G CA -0.374 44.260 45.100 -0.777 0.000 0.849 241 G HN 0.419 nan 8.290 nan 0.000 0.581 242 R N 0.060 120.077 120.500 -0.805 0.000 2.538 242 R HA 0.518 4.854 4.340 -0.006 0.000 0.292 242 R C -0.102 176.065 176.300 -0.220 0.000 1.008 242 R CA -0.653 55.242 56.100 -0.341 0.000 0.896 242 R CB 2.083 32.289 30.300 -0.158 0.000 1.187 242 R HN 0.697 nan 8.270 nan 0.000 0.440 243 A N 1.774 124.521 122.820 -0.122 0.000 2.407 243 A HA 0.072 4.389 4.320 -0.006 0.000 0.248 243 A C 0.575 178.149 177.584 -0.016 0.000 1.082 243 A CA -0.277 51.721 52.037 -0.065 0.000 0.785 243 A CB 0.266 19.236 19.000 -0.051 0.000 1.020 243 A HN 0.872 nan 8.150 nan 0.000 0.489 244 D N 0.432 120.839 120.400 0.012 0.000 2.146 244 D HA 0.383 5.019 4.640 -0.006 0.000 0.209 244 D C 0.833 177.148 176.300 0.026 0.000 0.973 244 D CA 1.784 55.807 54.000 0.038 0.000 0.860 244 D CB -0.330 40.504 40.800 0.057 0.000 1.015 244 D HN 1.160 nan 8.370 nan 0.000 0.465 245 Q N 0.000 119.811 119.800 0.018 0.000 2.315 245 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 245 Q CA 0.000 nan 55.803 nan 0.000 1.022 245 Q CB 0.000 nan 28.738 nan 0.000 1.108 245 Q HN 0.000 nan 8.270 nan 0.000 0.481