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 3eam_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.189 176.094 0.158 0.000 1.182 5 V CA 0.000 62.379 62.300 0.132 0.000 1.235 5 V CB 0.000 31.914 31.823 0.151 0.000 1.184 6 S N 3.707 119.471 115.700 0.107 0.000 2.627 6 S HA 0.843 5.298 4.470 -0.026 0.000 0.268 6 S C -3.393 170.912 174.600 -0.492 0.000 1.130 6 S CA -0.899 57.304 58.200 0.006 0.000 0.819 6 S CB 1.758 64.947 63.200 -0.018 0.000 1.100 6 S HN 0.978 nan 8.310 nan 0.000 0.465 7 P HA 0.265 nan 4.420 nan 0.000 0.267 7 P C -2.648 174.170 177.300 -0.805 0.000 1.200 7 P CA -0.717 61.505 63.100 -1.463 0.000 0.772 7 P CB -0.976 30.201 31.700 -0.872 0.000 0.855 8 P HA 0.212 nan 4.420 nan 0.000 0.271 8 P C -2.460 174.686 177.300 -0.257 0.000 1.220 8 P CA -1.463 61.435 63.100 -0.337 0.000 0.768 8 P CB -0.547 31.045 31.700 -0.180 0.000 0.848 9 P HA 0.348 nan 4.420 nan 0.000 0.279 9 P C -2.556 174.694 177.300 -0.084 0.000 1.252 9 P CA -2.235 60.791 63.100 -0.123 0.000 0.811 9 P CB -0.972 30.671 31.700 -0.095 0.000 1.035 10 P HA 0.120 nan 4.420 nan 0.000 0.271 10 P C 1.161 178.442 177.300 -0.032 0.000 1.220 10 P CA -0.119 62.953 63.100 -0.045 0.000 0.768 10 P CB 0.196 31.872 31.700 -0.042 0.000 0.848 11 I N 1.295 121.852 120.570 -0.021 0.000 2.058 11 I HA -0.223 3.931 4.170 -0.026 0.000 0.235 11 I C 1.583 177.691 176.117 -0.016 0.000 1.053 11 I CA 1.479 62.769 61.300 -0.016 0.000 1.313 11 I CB -1.398 36.597 38.000 -0.009 0.000 1.039 11 I HN 0.254 nan 8.210 nan 0.000 0.396 12 A N 0.728 123.540 122.820 -0.014 0.000 3.470 12 A HA -0.023 4.281 4.320 -0.026 0.000 0.174 12 A C 0.945 178.518 177.584 -0.018 0.000 1.652 12 A CA 1.389 53.418 52.037 -0.014 0.000 0.777 12 A CB -0.714 18.280 19.000 -0.010 0.000 1.128 12 A HN 0.579 nan 8.150 nan 0.000 0.452 13 D N -0.877 119.513 120.400 -0.017 0.000 2.895 13 D HA 0.301 4.926 4.640 -0.026 0.000 0.350 13 D C -0.928 175.360 176.300 -0.020 0.000 1.389 13 D CA -0.265 53.722 54.000 -0.021 0.000 0.812 13 D CB -0.204 40.583 40.800 -0.020 0.000 1.164 13 D HN 0.380 nan 8.370 nan 0.000 0.455 14 E N 0.284 120.473 120.200 -0.017 0.000 2.349 14 E HA 0.398 4.732 4.350 -0.026 0.000 0.262 14 E C -2.168 174.421 176.600 -0.018 0.000 1.088 14 E CA -2.045 54.347 56.400 -0.013 0.000 0.899 14 E CB -0.512 29.186 29.700 -0.004 0.000 1.044 14 E HN 0.103 nan 8.360 nan 0.000 0.420 15 P HA 0.057 nan 4.420 nan 0.000 0.272 15 P C -0.747 176.550 177.300 -0.005 0.000 1.230 15 P CA -0.600 62.491 63.100 -0.016 0.000 0.788 15 P CB 0.540 32.233 31.700 -0.011 0.000 0.949 16 L N 1.749 122.967 121.223 -0.008 0.000 2.290 16 L HA 0.300 4.625 4.340 -0.026 0.000 0.284 16 L C -0.023 176.878 176.870 0.052 0.000 1.078 16 L CA 0.485 55.338 54.840 0.023 0.000 0.815 16 L CB 0.336 42.393 42.059 -0.004 0.000 1.162 16 L HN 0.262 nan 8.230 nan 0.000 0.435 17 T N 5.054 119.659 114.554 0.086 0.000 2.743 17 T HA 0.433 4.767 4.350 -0.026 0.000 0.293 17 T C -0.465 174.325 174.700 0.150 0.000 0.945 17 T CA -0.268 61.888 62.100 0.092 0.000 1.030 17 T CB 0.617 69.535 68.868 0.083 0.000 0.912 17 T HN 0.379 nan 8.240 nan 0.000 0.483 18 V N 6.353 126.337 119.914 0.116 0.000 2.370 18 V HA 0.318 4.423 4.120 -0.026 0.000 0.279 18 V C 0.420 176.598 176.094 0.139 0.000 1.029 18 V CA -1.091 61.300 62.300 0.152 0.000 0.870 18 V CB 1.128 32.970 31.823 0.031 0.000 0.984 18 V HN 0.771 nan 8.190 nan 0.000 0.451 19 N N 3.316 122.128 118.700 0.186 0.000 2.472 19 N HA 0.405 5.129 4.740 -0.026 0.000 0.277 19 N C 0.056 175.670 175.510 0.173 0.000 1.081 19 N CA -0.029 53.115 53.050 0.157 0.000 0.973 19 N CB 1.970 40.544 38.487 0.144 0.000 1.105 19 N HN 0.836 nan 8.380 nan 0.000 0.470 20 T N -1.500 113.158 114.554 0.174 0.000 2.893 20 T HA 0.782 5.116 4.350 -0.026 0.000 0.291 20 T C 0.036 174.904 174.700 0.279 0.000 1.028 20 T CA -0.952 61.274 62.100 0.210 0.000 0.995 20 T CB 2.055 71.051 68.868 0.213 0.000 1.051 20 T HN 0.396 nan 8.240 nan 0.000 0.470 21 G N 1.301 110.271 108.800 0.285 0.000 2.659 21 G HA2 0.689 4.633 3.960 -0.026 0.000 0.296 21 G HA3 0.689 4.633 3.960 -0.026 0.000 0.296 21 G C -1.444 173.641 174.900 0.309 0.000 1.369 21 G CA -0.974 44.335 45.100 0.350 0.000 0.937 21 G HN 0.911 nan 8.290 nan 0.000 0.485 22 I N 0.627 121.396 120.570 0.331 0.000 2.509 22 I HA 0.372 4.526 4.170 -0.026 0.000 0.293 22 I C -1.549 174.912 176.117 0.573 0.000 1.020 22 I CA -0.939 60.585 61.300 0.374 0.000 1.088 22 I CB 2.522 40.621 38.000 0.166 0.000 1.267 22 I HN 0.529 nan 8.210 nan 0.000 0.430 23 Y N 6.899 127.423 120.300 0.374 0.000 2.349 23 Y HA 0.488 5.023 4.550 -0.024 0.000 0.324 23 Y C -1.010 174.944 175.900 0.090 0.000 1.005 23 Y CA -0.682 57.596 58.100 0.297 0.000 1.240 23 Y CB 1.021 39.691 38.460 0.351 0.000 1.117 23 Y HN 0.357 nan 8.280 nan 0.000 0.463 24 L N 7.448 128.403 121.223 -0.446 0.000 2.410 24 L HA 0.198 4.522 4.340 -0.026 0.000 0.273 24 L C 0.794 177.403 176.870 -0.436 0.000 1.144 24 L CA 0.367 54.939 54.840 -0.447 0.000 0.863 24 L CB 0.774 42.493 42.059 -0.567 0.000 1.140 24 L HN 0.774 nan 8.230 nan 0.000 0.463 25 I N 0.426 120.813 120.570 -0.304 0.000 2.927 25 I HA 0.111 4.266 4.170 -0.026 0.000 0.268 25 I C 0.479 176.502 176.117 -0.157 0.000 1.153 25 I CA 0.584 61.754 61.300 -0.216 0.000 1.459 25 I CB 0.280 38.133 38.000 -0.245 0.000 1.149 25 I HN 0.582 nan 8.210 nan 0.000 0.443 26 E N 0.246 120.356 120.200 -0.150 0.000 2.314 26 E HA 0.398 4.733 4.350 -0.026 0.000 0.272 26 E C -1.690 174.905 176.600 -0.009 0.000 0.884 26 E CA -0.414 55.953 56.400 -0.055 0.000 0.753 26 E CB 2.800 32.488 29.700 -0.019 0.000 1.213 26 E HN -0.035 nan 8.360 nan 0.000 0.432 27 C N 3.209 122.496 119.300 -0.022 0.000 2.364 27 C HA 0.718 5.162 4.460 -0.026 0.000 0.324 27 C C -0.966 174.040 174.990 0.026 0.000 1.234 27 C CA -0.686 58.306 59.018 -0.042 0.000 1.417 27 C CB -0.640 26.985 27.740 -0.191 0.000 2.101 27 C HN 0.689 nan 8.230 nan 0.000 0.466 28 Y N -0.653 119.544 120.300 -0.172 0.000 2.715 28 Y HA 0.712 5.247 4.550 -0.026 0.000 0.331 28 Y C 0.412 176.280 175.900 -0.054 0.000 1.197 28 Y CA -1.775 56.221 58.100 -0.174 0.000 1.079 28 Y CB -0.093 38.270 38.460 -0.161 0.000 1.298 28 Y HN 0.524 nan 8.280 nan 0.000 0.477 29 S N 0.146 115.894 115.700 0.080 0.000 3.631 29 S HA -0.230 4.225 4.470 -0.026 0.000 0.366 29 S C -0.345 174.276 174.600 0.034 0.000 0.993 29 S CA 0.636 58.867 58.200 0.051 0.000 1.167 29 S CB -1.530 61.671 63.200 0.003 0.000 0.909 29 S HN 0.737 nan 8.310 nan 0.000 0.478 30 L N 2.158 123.413 121.223 0.053 0.000 2.565 30 L HA 0.117 4.441 4.340 -0.026 0.000 0.275 30 L C 0.341 177.312 176.870 0.169 0.000 1.137 30 L CA 0.126 54.999 54.840 0.054 0.000 0.915 30 L CB 0.319 42.282 42.059 -0.159 0.000 1.232 30 L HN 0.212 nan 8.230 nan 0.000 0.473 31 D N 4.117 124.606 120.400 0.148 0.000 2.396 31 D HA 0.030 4.654 4.640 -0.026 0.000 0.225 31 D C 0.601 177.032 176.300 0.217 0.000 1.121 31 D CA -0.283 53.816 54.000 0.166 0.000 0.853 31 D CB 1.085 41.946 40.800 0.101 0.000 1.043 31 D HN 0.546 nan 8.370 nan 0.000 0.500 32 D N 3.282 123.858 120.400 0.293 0.000 2.097 32 D HA -0.163 4.462 4.640 -0.026 0.000 0.195 32 D C 1.500 177.945 176.300 0.242 0.000 0.989 32 D CA 1.020 55.265 54.000 0.408 0.000 0.827 32 D CB 0.431 41.503 40.800 0.453 0.000 0.966 32 D HN 0.481 nan 8.370 nan 0.000 0.456 33 K N 0.515 120.972 120.400 0.095 0.000 1.985 33 K HA -0.070 4.234 4.320 -0.026 0.000 0.210 33 K C 2.012 178.641 176.600 0.048 0.000 1.047 33 K CA 1.282 57.572 56.287 0.004 0.000 0.932 33 K CB -0.073 32.425 32.500 -0.005 0.000 0.716 33 K HN -0.013 nan 8.250 nan 0.000 0.439 34 A N 0.588 123.450 122.820 0.070 0.000 2.168 34 A HA -0.070 4.234 4.320 -0.026 0.000 0.215 34 A C 0.115 177.755 177.584 0.094 0.000 1.152 34 A CA 0.826 52.901 52.037 0.063 0.000 0.716 34 A CB -0.246 18.780 19.000 0.043 0.000 0.794 34 A HN 0.520 nan 8.150 nan 0.000 0.465 35 E N -0.316 119.975 120.200 0.152 0.000 2.389 35 E HA -0.163 4.172 4.350 -0.026 0.000 0.243 35 E C 0.073 176.754 176.600 0.134 0.000 1.154 35 E CA 0.672 57.181 56.400 0.182 0.000 0.723 35 E CB -1.793 28.026 29.700 0.198 0.000 1.261 35 E HN 0.838 nan 8.360 nan 0.000 0.390 36 T N -2.109 112.512 114.554 0.111 0.000 2.901 36 T HA 0.807 5.142 4.350 -0.026 0.000 0.293 36 T C -0.507 174.252 174.700 0.098 0.000 1.084 36 T CA -0.765 61.367 62.100 0.055 0.000 1.008 36 T CB 1.824 70.671 68.868 -0.035 0.000 1.170 36 T HN 0.362 nan 8.240 nan 0.000 0.509 37 F N -1.458 118.405 119.950 -0.146 0.000 2.645 37 F HA 0.815 5.326 4.527 -0.026 0.000 0.310 37 F C -1.370 174.239 175.800 -0.319 0.000 1.102 37 F CA -1.285 56.576 58.000 -0.232 0.000 0.952 37 F CB 1.631 40.475 39.000 -0.261 0.000 1.326 37 F HN 0.631 nan 8.300 nan 0.000 0.456 38 K N 2.117 122.250 120.400 -0.445 0.000 2.164 38 K HA 0.749 5.053 4.320 -0.026 0.000 0.258 38 K C -1.617 174.582 176.600 -0.668 0.000 0.951 38 K CA -1.193 54.636 56.287 -0.762 0.000 0.844 38 K CB 2.679 34.454 32.500 -1.208 0.000 1.099 38 K HN 0.636 nan 8.250 nan 0.000 0.435 39 V N 2.336 121.952 119.914 -0.497 0.000 2.876 39 V HA 0.449 4.554 4.120 -0.026 0.000 0.312 39 V C -1.508 174.410 176.094 -0.293 0.000 1.085 39 V CA -0.688 61.440 62.300 -0.286 0.000 0.945 39 V CB 2.122 33.836 31.823 -0.183 0.000 1.017 39 V HN 0.807 nan 8.190 nan 0.000 0.428 40 N N 3.536 122.075 118.700 -0.269 0.000 2.430 40 N HA 0.839 5.563 4.740 -0.026 0.000 0.290 40 N C -1.058 174.146 175.510 -0.510 0.000 1.063 40 N CA 0.293 53.111 53.050 -0.386 0.000 0.883 40 N CB 2.121 40.524 38.487 -0.141 0.000 1.465 40 N HN 1.092 nan 8.380 nan 0.000 0.493 41 A N 2.008 124.353 122.820 -0.792 0.000 2.610 41 A HA 0.652 4.956 4.320 -0.026 0.000 0.291 41 A C -1.745 175.667 177.584 -0.286 0.000 1.086 41 A CA -0.553 51.157 52.037 -0.545 0.000 0.677 41 A CB 0.652 19.407 19.000 -0.407 0.000 1.278 41 A HN 0.369 nan 8.150 nan 0.000 0.414 42 F N 0.178 120.224 119.950 0.160 0.000 2.396 42 F HA 0.590 5.103 4.527 -0.023 0.000 0.343 42 F C 0.147 176.210 175.800 0.439 0.000 1.104 42 F CA -0.621 57.546 58.000 0.277 0.000 1.161 42 F CB 1.616 40.762 39.000 0.244 0.000 1.146 42 F HN 0.438 nan 8.300 nan 0.000 0.522 43 L N 3.692 125.337 121.223 0.704 0.000 2.333 43 L HA 0.632 4.957 4.340 -0.026 0.000 0.280 43 L C -0.395 176.717 176.870 0.404 0.000 1.004 43 L CA -0.211 54.932 54.840 0.505 0.000 0.820 43 L CB 1.421 43.701 42.059 0.368 0.000 1.247 43 L HN 0.550 nan 8.230 nan 0.000 0.416 44 S N 5.716 121.610 115.700 0.323 0.000 2.482 44 S HA 0.851 5.305 4.470 -0.026 0.000 0.303 44 S C -0.891 173.885 174.600 0.293 0.000 1.091 44 S CA -0.777 57.599 58.200 0.294 0.000 1.057 44 S CB 1.228 64.545 63.200 0.194 0.000 1.031 44 S HN 0.639 nan 8.310 nan 0.000 0.485 45 L N 2.122 123.573 121.223 0.380 0.000 2.386 45 L HA 0.749 5.074 4.340 -0.026 0.000 0.271 45 L C -0.243 176.882 176.870 0.424 0.000 0.993 45 L CA -0.607 54.440 54.840 0.345 0.000 0.819 45 L CB 2.257 44.441 42.059 0.208 0.000 1.294 45 L HN 0.775 nan 8.230 nan 0.000 0.414 46 S N 1.765 117.705 115.700 0.401 0.000 2.540 46 S HA 0.831 5.286 4.470 -0.026 0.000 0.275 46 S C -1.954 172.901 174.600 0.426 0.000 1.123 46 S CA -0.459 57.906 58.200 0.274 0.000 0.907 46 S CB 1.363 64.630 63.200 0.112 0.000 1.081 46 S HN 0.586 nan 8.310 nan 0.000 0.476 47 W N 2.476 123.827 121.300 0.085 0.000 3.153 47 W HA 0.646 5.295 4.660 -0.018 0.000 0.316 47 W C -1.756 174.816 176.519 0.088 0.000 1.255 47 W CA -0.972 56.426 57.345 0.089 0.000 1.192 47 W CB 0.390 29.927 29.460 0.128 0.000 1.400 47 W HN 0.597 nan 8.180 nan 0.000 0.568 48 K N 2.095 122.595 120.400 0.167 0.000 2.276 48 K HA 0.304 4.609 4.320 -0.026 0.000 0.285 48 K C -1.136 175.559 176.600 0.159 0.000 1.062 48 K CA -0.022 56.303 56.287 0.063 0.000 0.918 48 K CB 0.768 33.311 32.500 0.071 0.000 1.055 48 K HN 0.441 nan 8.250 nan 0.000 0.477 49 D N 3.771 124.212 120.400 0.069 0.000 2.440 49 D HA 0.232 4.856 4.640 -0.026 0.000 0.252 49 D C 0.437 176.769 176.300 0.053 0.000 1.180 49 D CA -0.363 53.707 54.000 0.117 0.000 0.894 49 D CB 0.740 41.671 40.800 0.218 0.000 1.111 49 D HN 0.568 nan 8.370 nan 0.000 0.544 50 R N 1.923 122.446 120.500 0.037 0.000 2.096 50 R HA -0.033 4.291 4.340 -0.026 0.000 0.235 50 R C 1.683 178.007 176.300 0.041 0.000 1.127 50 R CA 1.012 57.132 56.100 0.032 0.000 0.968 50 R CB 0.177 30.487 30.300 0.017 0.000 0.861 50 R HN 0.391 nan 8.270 nan 0.000 0.440 51 R N 0.083 120.599 120.500 0.028 0.000 2.350 51 R HA -0.166 4.159 4.340 -0.026 0.000 0.246 51 R C 1.525 177.858 176.300 0.055 0.000 1.182 51 R CA 0.977 57.096 56.100 0.031 0.000 1.030 51 R CB -0.176 30.131 30.300 0.012 0.000 0.861 51 R HN 0.289 nan 8.270 nan 0.000 0.483 52 L N -0.625 120.640 121.223 0.068 0.000 2.664 52 L HA 0.267 4.591 4.340 -0.026 0.000 0.233 52 L C 0.831 177.830 176.870 0.214 0.000 1.113 52 L CA -0.528 54.369 54.840 0.095 0.000 0.896 52 L CB 0.164 42.236 42.059 0.022 0.000 1.163 52 L HN 0.057 nan 8.230 nan 0.000 0.497 53 A N 1.270 124.205 122.820 0.191 0.000 2.492 53 A HA 0.340 4.645 4.320 -0.026 0.000 0.236 53 A C -0.368 177.422 177.584 0.344 0.000 1.078 53 A CA 0.387 52.563 52.037 0.232 0.000 0.773 53 A CB -0.104 18.946 19.000 0.082 0.000 1.023 53 A HN 0.317 nan 8.150 nan 0.000 0.504 54 F N -1.436 118.528 119.950 0.022 0.000 2.719 54 F HA 0.559 5.083 4.527 -0.004 0.000 0.309 54 F C -1.125 174.682 175.800 0.012 0.000 1.138 54 F CA -1.295 56.719 58.000 0.022 0.000 0.943 54 F CB 1.040 40.060 39.000 0.033 0.000 1.304 54 F HN 0.504 nan 8.300 nan 0.000 0.445 55 D N 2.954 123.342 120.400 -0.020 0.000 2.295 55 D HA 0.449 5.073 4.640 -0.026 0.000 0.248 55 D C -1.898 174.341 176.300 -0.100 0.000 1.154 55 D CA -2.222 51.713 54.000 -0.108 0.000 0.857 55 D CB 1.821 42.610 40.800 -0.017 0.000 1.117 55 D HN 0.233 nan 8.370 nan 0.000 0.468 56 P HA -0.168 nan 4.420 nan 0.000 0.215 56 P C 1.349 178.653 177.300 0.007 0.000 1.153 56 P CA 0.629 63.666 63.100 -0.105 0.000 0.853 56 P CB 0.162 31.783 31.700 -0.133 0.000 0.788 57 V N 0.318 120.224 119.914 -0.013 0.000 2.214 57 V HA -0.251 3.853 4.120 -0.026 0.000 0.245 57 V C 2.463 178.573 176.094 0.027 0.000 1.047 57 V CA 1.967 64.270 62.300 0.005 0.000 0.998 57 V CB -1.312 30.507 31.823 -0.007 0.000 0.633 57 V HN -0.023 nan 8.190 nan 0.000 0.446 58 R N 0.803 121.323 120.500 0.033 0.000 2.139 58 R HA -0.144 4.180 4.340 -0.026 0.000 0.243 58 R C 2.380 178.714 176.300 0.056 0.000 1.145 58 R CA 1.768 57.893 56.100 0.041 0.000 0.976 58 R CB -0.340 29.985 30.300 0.042 0.000 0.866 58 R HN 0.756 nan 8.270 nan 0.000 0.449 59 S N -1.929 113.825 115.700 0.091 0.000 2.503 59 S HA 0.159 4.613 4.470 -0.026 0.000 0.215 59 S C 1.333 175.979 174.600 0.078 0.000 1.003 59 S CA 0.214 58.474 58.200 0.101 0.000 0.910 59 S CB 0.990 64.303 63.200 0.189 0.000 0.790 59 S HN 0.432 nan 8.310 nan 0.000 0.514 60 G N 1.067 109.913 108.800 0.076 0.000 2.198 60 G HA2 -0.189 3.755 3.960 -0.026 0.000 0.260 60 G HA3 -0.189 3.755 3.960 -0.026 0.000 0.260 60 G C -0.010 174.922 174.900 0.052 0.000 1.025 60 G CA 0.290 45.420 45.100 0.050 0.000 0.769 60 G HN 1.525 nan 8.290 nan 0.000 0.507 61 V N -4.502 115.469 119.914 0.095 0.000 3.012 61 V HA 0.697 4.801 4.120 -0.026 0.000 0.307 61 V C 0.697 176.902 176.094 0.184 0.000 1.166 61 V CA -1.013 61.342 62.300 0.093 0.000 0.974 61 V CB 1.686 33.531 31.823 0.038 0.000 1.040 61 V HN 0.081 nan 8.190 nan 0.000 0.428 62 R N 0.836 121.417 120.500 0.134 0.000 2.312 62 R HA 0.465 4.790 4.340 -0.026 0.000 0.205 62 R C 0.210 176.650 176.300 0.235 0.000 0.904 62 R CA 0.762 56.951 56.100 0.147 0.000 1.052 62 R CB 1.006 31.339 30.300 0.055 0.000 1.014 62 R HN 0.868 nan 8.270 nan 0.000 0.503 63 V N -3.130 116.905 119.914 0.202 0.000 3.040 63 V HA 0.581 4.686 4.120 -0.026 0.000 0.312 63 V C -0.939 175.160 176.094 0.008 0.000 1.115 63 V CA -1.172 61.218 62.300 0.150 0.000 0.998 63 V CB 2.546 34.400 31.823 0.052 0.000 1.042 63 V HN -0.144 nan 8.190 nan 0.000 0.433 64 K N 0.829 121.183 120.400 -0.076 0.000 2.482 64 K HA 0.662 4.967 4.320 -0.026 0.000 0.251 64 K C -1.024 175.451 176.600 -0.208 0.000 0.936 64 K CA -0.509 55.618 56.287 -0.267 0.000 0.791 64 K CB 2.501 34.691 32.500 -0.516 0.000 1.213 64 K HN 0.943 nan 8.250 nan 0.000 0.428 65 T N 2.357 116.729 114.554 -0.303 0.000 2.875 65 T HA 0.449 4.783 4.350 -0.026 0.000 0.284 65 T C -0.988 173.477 174.700 -0.391 0.000 0.995 65 T CA -0.232 61.739 62.100 -0.215 0.000 1.060 65 T CB 0.346 69.124 68.868 -0.150 0.000 0.967 65 T HN 0.290 nan 8.240 nan 0.000 0.476 66 Y N 0.198 120.482 120.300 -0.027 0.000 2.576 66 Y HA 0.409 4.942 4.550 -0.028 0.000 0.346 66 Y C 0.382 176.290 175.900 0.013 0.000 1.018 66 Y CA -1.275 56.823 58.100 -0.002 0.000 1.050 66 Y CB 1.507 39.980 38.460 0.021 0.000 1.280 66 Y HN 0.427 nan 8.280 nan 0.000 0.474 67 E N 2.671 122.995 120.200 0.208 0.000 2.266 67 E HA 0.199 4.534 4.350 -0.026 0.000 0.277 67 E C -1.882 174.811 176.600 0.154 0.000 1.018 67 E CA -1.867 54.613 56.400 0.134 0.000 0.840 67 E CB 1.288 31.044 29.700 0.094 0.000 1.082 67 E HN 0.370 nan 8.360 nan 0.000 0.395 68 P HA -0.267 nan 4.420 nan 0.000 0.219 68 P C 1.010 178.374 177.300 0.107 0.000 1.161 68 P CA 1.715 64.899 63.100 0.140 0.000 0.909 68 P CB 0.260 32.033 31.700 0.122 0.000 0.793 69 E N -0.572 119.680 120.200 0.086 0.000 2.268 69 E HA -0.068 4.266 4.350 -0.026 0.000 0.195 69 E C 1.865 178.511 176.600 0.076 0.000 0.995 69 E CA 1.325 57.764 56.400 0.066 0.000 0.836 69 E CB -1.162 28.571 29.700 0.055 0.000 0.763 69 E HN 0.225 nan 8.360 nan 0.000 0.491 70 A N 1.886 124.768 122.820 0.103 0.000 2.014 70 A HA 0.156 4.460 4.320 -0.026 0.000 0.218 70 A C 1.625 179.239 177.584 0.049 0.000 1.163 70 A CA 0.851 52.957 52.037 0.114 0.000 0.652 70 A CB -0.482 18.651 19.000 0.220 0.000 0.808 70 A HN 0.415 nan 8.150 nan 0.000 0.449 71 I N -7.437 113.147 120.570 0.023 0.000 3.002 71 I HA 0.640 4.794 4.170 -0.026 0.000 0.310 71 I C -0.452 175.758 176.117 0.156 0.000 1.087 71 I CA -1.456 59.853 61.300 0.015 0.000 1.017 71 I CB 1.231 39.144 38.000 -0.145 0.000 1.226 71 I HN 0.182 nan 8.210 nan 0.000 0.443 72 W N 4.551 125.865 121.300 0.025 0.000 2.251 72 W HA 0.602 5.245 4.660 -0.028 0.000 0.327 72 W C -1.205 175.345 176.519 0.051 0.000 1.361 72 W CA 0.105 57.461 57.345 0.018 0.000 1.234 72 W CB 0.537 29.997 29.460 -0.001 0.000 1.212 72 W HN 0.344 nan 8.180 nan 0.000 0.557 73 I N 9.149 129.251 120.570 -0.779 0.000 2.498 73 I HA 0.289 4.443 4.170 -0.026 0.000 0.290 73 I C -1.768 173.289 176.117 -1.767 0.000 1.032 73 I CA -2.412 58.289 61.300 -0.998 0.000 1.073 73 I CB 2.095 39.819 38.000 -0.460 0.000 1.251 73 I HN 0.253 nan 8.210 nan 0.000 0.426 74 P HA 0.150 nan 4.420 nan 0.000 0.275 74 P C -0.907 175.874 177.300 -0.864 0.000 1.227 74 P CA -0.345 61.870 63.100 -1.474 0.000 0.781 74 P CB 0.595 31.657 31.700 -1.063 0.000 0.906 75 E N 2.269 122.112 120.200 -0.594 0.000 1.791 75 E HA 0.153 4.487 4.350 -0.026 0.000 0.263 75 E C -0.053 176.347 176.600 -0.332 0.000 1.213 75 E CA -0.316 55.845 56.400 -0.397 0.000 0.991 75 E CB -0.135 29.401 29.700 -0.274 0.000 1.068 75 E HN 0.279 nan 8.360 nan 0.000 0.417 76 I N 3.082 123.431 120.570 -0.368 0.000 2.428 76 I HA 0.258 4.413 4.170 -0.026 0.000 0.289 76 I C 0.638 176.552 176.117 -0.338 0.000 1.019 76 I CA -0.122 60.974 61.300 -0.340 0.000 1.351 76 I CB 0.778 38.549 38.000 -0.382 0.000 1.412 76 I HN 0.351 nan 8.210 nan 0.000 0.513 77 R N 4.396 124.708 120.500 -0.313 0.000 2.837 77 R HA 0.580 4.905 4.340 -0.026 0.000 0.271 77 R C -1.251 174.854 176.300 -0.325 0.000 0.993 77 R CA -0.781 55.162 56.100 -0.261 0.000 0.931 77 R CB 1.894 32.129 30.300 -0.109 0.000 1.206 77 R HN 0.188 nan 8.270 nan 0.000 0.474 78 F N 0.114 120.018 119.950 -0.077 0.000 2.375 78 F HA 0.150 4.662 4.527 -0.026 0.000 0.333 78 F C 1.529 177.349 175.800 0.033 0.000 1.104 78 F CA -0.491 57.496 58.000 -0.021 0.000 1.149 78 F CB 0.915 39.880 39.000 -0.058 0.000 1.190 78 F HN 0.196 nan 8.300 nan 0.000 0.533 79 V N 1.190 121.277 119.914 0.288 0.000 2.273 79 V HA -0.197 3.908 4.120 -0.026 0.000 0.242 79 V C 1.374 177.578 176.094 0.183 0.000 1.035 79 V CA 1.371 63.790 62.300 0.198 0.000 1.013 79 V CB -0.405 31.520 31.823 0.171 0.000 0.652 79 V HN 0.809 nan 8.190 nan 0.000 0.452 80 N N 1.930 120.776 118.700 0.243 0.000 3.052 80 N HA 0.116 4.841 4.740 -0.026 0.000 0.302 80 N C -0.374 175.172 175.510 0.060 0.000 1.332 80 N CA 0.090 53.238 53.050 0.164 0.000 1.129 80 N CB 0.238 38.873 38.487 0.247 0.000 1.436 80 N HN 0.446 nan 8.380 nan 0.000 0.536 81 V N -3.405 116.531 119.914 0.038 0.000 2.994 81 V HA 0.410 4.515 4.120 -0.026 0.000 0.318 81 V C 1.107 177.186 176.094 -0.025 0.000 1.085 81 V CA -0.876 61.397 62.300 -0.044 0.000 0.998 81 V CB 1.954 33.741 31.823 -0.061 0.000 1.063 81 V HN 0.033 nan 8.190 nan 0.000 0.447 82 E N 1.304 121.472 120.200 -0.055 0.000 2.016 82 E HA -0.013 4.322 4.350 -0.026 0.000 0.190 82 E C -0.024 176.566 176.600 -0.017 0.000 0.985 82 E CA 1.215 57.594 56.400 -0.034 0.000 0.802 82 E CB 0.011 29.681 29.700 -0.050 0.000 0.762 82 E HN 0.773 nan 8.360 nan 0.000 0.448 83 N N -0.533 118.155 118.700 -0.022 0.000 2.312 83 N HA 0.342 5.066 4.740 -0.026 0.000 0.296 83 N C -0.940 174.576 175.510 0.009 0.000 1.193 83 N CA -0.394 52.654 53.050 -0.003 0.000 0.773 83 N CB 1.571 40.056 38.487 -0.004 0.000 1.435 83 N HN 0.045 nan 8.380 nan 0.000 0.484 84 A N 1.150 123.985 122.820 0.025 0.000 2.600 84 A HA -0.062 4.242 4.320 -0.026 0.000 0.244 84 A C 0.739 178.353 177.584 0.051 0.000 1.016 84 A CA 0.257 52.322 52.037 0.045 0.000 0.778 84 A CB -0.420 18.601 19.000 0.035 0.000 0.920 84 A HN 0.711 nan 8.150 nan 0.000 0.513 85 R N 2.119 122.668 120.500 0.081 0.000 2.817 85 R HA 0.121 4.445 4.340 -0.026 0.000 0.264 85 R C -0.918 175.457 176.300 0.125 0.000 1.009 85 R CA 0.003 56.166 56.100 0.105 0.000 1.133 85 R CB 0.306 30.695 30.300 0.149 0.000 1.013 85 R HN 0.532 nan 8.270 nan 0.000 0.453 86 D N 0.678 121.167 120.400 0.149 0.000 2.313 86 D HA 0.386 5.011 4.640 -0.026 0.000 0.239 86 D C -1.060 175.355 176.300 0.192 0.000 1.142 86 D CA 0.102 54.183 54.000 0.134 0.000 0.847 86 D CB 1.461 42.321 40.800 0.100 0.000 1.082 86 D HN 0.660 nan 8.370 nan 0.000 0.480 87 A N 3.455 126.378 122.820 0.170 0.000 2.343 87 A HA 0.467 4.771 4.320 -0.026 0.000 0.308 87 A C -0.832 176.844 177.584 0.155 0.000 1.092 87 A CA -0.870 51.293 52.037 0.210 0.000 0.751 87 A CB 1.114 20.249 19.000 0.225 0.000 1.203 87 A HN 0.323 nan 8.150 nan 0.000 0.452 88 D N 1.732 122.222 120.400 0.149 0.000 2.198 88 D HA 0.363 4.987 4.640 -0.026 0.000 0.245 88 D C -0.030 176.326 176.300 0.093 0.000 1.079 88 D CA -0.063 54.000 54.000 0.106 0.000 0.854 88 D CB 1.913 42.767 40.800 0.090 0.000 1.148 88 D HN 0.197 nan 8.370 nan 0.000 0.456 89 V N 2.963 122.906 119.914 0.049 0.000 2.521 89 V HA -0.038 4.066 4.120 -0.026 0.000 0.286 89 V C 1.484 177.545 176.094 -0.056 0.000 1.034 89 V CA 0.025 62.292 62.300 -0.056 0.000 1.045 89 V CB 1.436 33.225 31.823 -0.056 0.000 0.974 89 V HN 0.414 nan 8.190 nan 0.000 0.480 90 V N 3.448 123.302 119.914 -0.101 0.000 2.725 90 V HA 0.134 4.239 4.120 -0.026 0.000 0.247 90 V C 0.431 176.468 176.094 -0.095 0.000 1.058 90 V CA 1.393 63.661 62.300 -0.053 0.000 1.080 90 V CB -0.029 31.781 31.823 -0.022 0.000 0.713 90 V HN 1.104 nan 8.190 nan 0.000 0.465 91 D N -1.666 118.635 120.400 -0.165 0.000 2.721 91 D HA 0.288 4.912 4.640 -0.026 0.000 0.221 91 D C -1.511 174.701 176.300 -0.147 0.000 1.208 91 D CA -0.368 53.555 54.000 -0.128 0.000 0.755 91 D CB 0.902 41.632 40.800 -0.118 0.000 1.732 91 D HN 0.051 nan 8.370 nan 0.000 0.490 92 I N 2.350 122.890 120.570 -0.050 0.000 2.447 92 I HA 0.428 4.582 4.170 -0.026 0.000 0.287 92 I C -0.569 175.576 176.117 0.047 0.000 1.023 92 I CA -0.709 60.605 61.300 0.022 0.000 1.083 92 I CB 1.995 40.072 38.000 0.129 0.000 1.245 92 I HN 0.227 nan 8.210 nan 0.000 0.434 93 S N 4.918 120.630 115.700 0.020 0.000 2.473 93 S HA 0.652 5.106 4.470 -0.026 0.000 0.307 93 S C -0.443 174.175 174.600 0.030 0.000 1.094 93 S CA -0.573 57.639 58.200 0.021 0.000 1.070 93 S CB 2.221 65.416 63.200 -0.009 0.000 1.019 93 S HN 0.292 nan 8.310 nan 0.000 0.480 94 V N 3.361 123.326 119.914 0.085 0.000 2.448 94 V HA 0.584 4.688 4.120 -0.026 0.000 0.295 94 V C 0.281 176.491 176.094 0.194 0.000 1.025 94 V CA -0.787 61.579 62.300 0.110 0.000 0.859 94 V CB 1.552 33.500 31.823 0.209 0.000 0.988 94 V HN 0.948 nan 8.190 nan 0.000 0.431 95 S N 4.734 120.548 115.700 0.191 0.000 2.730 95 S HA 0.560 5.014 4.470 -0.026 0.000 0.284 95 S C -1.925 172.869 174.600 0.324 0.000 1.153 95 S CA -1.494 56.856 58.200 0.249 0.000 0.995 95 S CB 1.767 65.014 63.200 0.079 0.000 1.058 95 S HN 0.439 nan 8.310 nan 0.000 0.552 96 P HA -0.150 nan 4.420 nan 0.000 0.216 96 P C 0.892 177.981 177.300 -0.352 0.000 1.153 96 P CA 1.561 64.079 63.100 -0.969 0.000 0.858 96 P CB -0.214 31.038 31.700 -0.746 0.000 0.789 97 D N -1.388 118.925 120.400 -0.146 0.000 2.338 97 D HA 0.020 4.644 4.640 -0.026 0.000 0.239 97 D C 1.037 177.345 176.300 0.013 0.000 1.095 97 D CA 0.664 54.626 54.000 -0.063 0.000 0.888 97 D CB -0.918 39.849 40.800 -0.056 0.000 0.899 97 D HN 0.251 nan 8.370 nan 0.000 0.525 98 G N 0.322 109.173 108.800 0.086 0.000 2.160 98 G HA2 -0.244 3.700 3.960 -0.026 0.000 0.244 98 G HA3 -0.244 3.700 3.960 -0.026 0.000 0.244 98 G C 0.177 175.072 174.900 -0.008 0.000 1.022 98 G CA 0.217 45.373 45.100 0.093 0.000 0.741 98 G HN 0.406 nan 8.290 nan 0.000 0.508 99 T N 0.664 115.205 114.554 -0.022 0.000 2.794 99 T HA 0.467 4.802 4.350 -0.026 0.000 0.296 99 T C 0.677 175.264 174.700 -0.189 0.000 0.949 99 T CA -0.067 61.969 62.100 -0.106 0.000 1.101 99 T CB 1.805 70.637 68.868 -0.060 0.000 0.905 99 T HN 0.453 nan 8.240 nan 0.000 0.516 100 V N 5.231 124.872 119.914 -0.455 0.000 2.439 100 V HA 0.338 4.442 4.120 -0.026 0.000 0.282 100 V C 0.167 175.975 176.094 -0.476 0.000 1.039 100 V CA -0.745 61.207 62.300 -0.581 0.000 0.913 100 V CB 1.460 32.582 31.823 -1.169 0.000 0.983 100 V HN 0.779 nan 8.190 nan 0.000 0.460 101 Q N 3.610 123.278 119.800 -0.221 0.000 2.381 101 Q HA 0.387 4.711 4.340 -0.026 0.000 0.263 101 Q C -1.499 174.516 176.000 0.025 0.000 1.030 101 Q CA -0.516 55.243 55.803 -0.073 0.000 0.772 101 Q CB 2.376 31.090 28.738 -0.040 0.000 1.232 101 Q HN 0.784 nan 8.270 nan 0.000 0.476 102 Y N 3.218 123.514 120.300 -0.007 0.000 2.342 102 Y HA 0.559 5.093 4.550 -0.027 0.000 0.334 102 Y C -1.559 174.385 175.900 0.074 0.000 1.067 102 Y CA -1.056 57.100 58.100 0.092 0.000 1.128 102 Y CB 0.949 39.580 38.460 0.285 0.000 1.200 102 Y HN 0.544 nan 8.280 nan 0.000 0.464 103 L N 6.708 127.677 121.223 -0.423 0.000 2.476 103 L HA 0.435 4.759 4.340 -0.026 0.000 0.269 103 L C -1.468 175.186 176.870 -0.360 0.000 0.965 103 L CA -0.422 54.264 54.840 -0.256 0.000 0.845 103 L CB 1.798 43.700 42.059 -0.260 0.000 1.259 103 L HN 0.805 nan 8.230 nan 0.000 0.403 104 E N 4.058 124.244 120.200 -0.023 0.000 2.277 104 E HA 0.605 4.940 4.350 -0.026 0.000 0.266 104 E C -1.153 175.709 176.600 0.437 0.000 0.901 104 E CA -1.082 55.408 56.400 0.151 0.000 0.782 104 E CB 2.111 31.976 29.700 0.274 0.000 1.228 104 E HN 0.535 nan 8.360 nan 0.000 0.424 105 R N 2.503 123.231 120.500 0.380 0.000 2.338 105 R HA 0.431 4.756 4.340 -0.026 0.000 0.317 105 R C -1.253 175.214 176.300 0.277 0.000 0.968 105 R CA -0.542 55.753 56.100 0.325 0.000 0.849 105 R CB 0.639 31.050 30.300 0.184 0.000 1.128 105 R HN 0.606 nan 8.270 nan 0.000 0.448 106 F N 0.573 120.591 119.950 0.113 0.000 2.620 106 F HA 0.716 5.227 4.527 -0.027 0.000 0.320 106 F C -1.114 174.697 175.800 0.019 0.000 1.069 106 F CA -0.971 57.082 58.000 0.088 0.000 0.953 106 F CB 1.755 40.847 39.000 0.154 0.000 1.322 106 F HN 0.397 nan 8.300 nan 0.000 0.479 107 S N 1.216 116.956 115.700 0.068 0.000 2.548 107 S HA 0.985 5.439 4.470 -0.026 0.000 0.286 107 S C -1.014 173.638 174.600 0.088 0.000 1.098 107 S CA -0.270 57.888 58.200 -0.070 0.000 0.930 107 S CB 1.454 64.637 63.200 -0.029 0.000 1.070 107 S HN 1.770 nan 8.310 nan 0.000 0.480 108 A N 1.508 124.295 122.820 -0.055 0.000 2.610 108 A HA 0.813 5.117 4.320 -0.026 0.000 0.291 108 A C -1.088 176.326 177.584 -0.284 0.000 1.086 108 A CA -0.975 50.987 52.037 -0.126 0.000 0.677 108 A CB 1.416 20.312 19.000 -0.174 0.000 1.278 108 A HN 0.921 nan 8.150 nan 0.000 0.414 109 R N 0.974 121.314 120.500 -0.267 0.000 2.229 109 R HA 0.600 4.924 4.340 -0.026 0.000 0.332 109 R C -1.529 174.551 176.300 -0.367 0.000 0.989 109 R CA -0.214 55.685 56.100 -0.334 0.000 0.842 109 R CB 0.931 31.105 30.300 -0.210 0.000 1.119 109 R HN 0.515 nan 8.270 nan 0.000 0.456 110 V N 5.830 125.390 119.914 -0.590 0.000 2.435 110 V HA 0.285 4.389 4.120 -0.026 0.000 0.290 110 V C -0.011 175.884 176.094 -0.331 0.000 1.030 110 V CA -0.970 61.002 62.300 -0.546 0.000 0.881 110 V CB 1.579 32.815 31.823 -0.978 0.000 0.983 110 V HN 0.626 nan 8.190 nan 0.000 0.445 111 L N 3.650 124.807 121.223 -0.110 0.000 2.331 111 L HA 0.571 4.896 4.340 -0.026 0.000 0.278 111 L C 0.261 177.193 176.870 0.103 0.000 1.106 111 L CA 0.809 55.654 54.840 0.009 0.000 0.824 111 L CB 1.262 43.343 42.059 0.035 0.000 1.142 111 L HN 0.826 nan 8.230 nan 0.000 0.443 112 S N 5.528 121.321 115.700 0.155 0.000 2.616 112 S HA 0.439 4.893 4.470 -0.026 0.000 0.276 112 S C -2.682 172.019 174.600 0.169 0.000 1.159 112 S CA -0.703 57.624 58.200 0.211 0.000 1.000 112 S CB 1.727 65.118 63.200 0.319 0.000 1.117 112 S HN 0.413 nan 8.310 nan 0.000 0.464 113 P HA 0.323 nan 4.420 nan 0.000 0.271 113 P C -1.016 176.338 177.300 0.090 0.000 1.218 113 P CA -0.351 62.831 63.100 0.137 0.000 0.780 113 P CB 0.475 32.250 31.700 0.125 0.000 0.901 114 L N 1.628 122.886 121.223 0.058 0.000 2.342 114 L HA 0.456 4.780 4.340 -0.026 0.000 0.271 114 L C 0.422 177.173 176.870 -0.199 0.000 1.008 114 L CA -0.866 53.868 54.840 -0.176 0.000 0.818 114 L CB 1.540 43.300 42.059 -0.497 0.000 1.296 114 L HN 0.265 nan 8.230 nan 0.000 0.427 115 D N 1.079 121.356 120.400 -0.205 0.000 2.396 115 D HA 0.214 4.839 4.640 -0.026 0.000 0.225 115 D C 0.114 176.379 176.300 -0.059 0.000 1.121 115 D CA -0.154 53.803 54.000 -0.073 0.000 0.853 115 D CB 0.770 41.525 40.800 -0.075 0.000 1.043 115 D HN 0.270 nan 8.370 nan 0.000 0.500 116 F N 2.195 122.370 119.950 0.375 0.000 2.797 116 F HA 0.218 4.730 4.527 -0.026 0.000 0.302 116 F C 2.288 178.344 175.800 0.427 0.000 1.130 116 F CA -0.168 58.061 58.000 0.381 0.000 1.387 116 F CB 0.096 39.252 39.000 0.260 0.000 1.107 116 F HN 0.283 nan 8.300 nan 0.000 0.577 117 R N 0.374 121.148 120.500 0.458 0.000 2.133 117 R HA -0.156 4.168 4.340 -0.026 0.000 0.247 117 R C 1.340 177.883 176.300 0.405 0.000 1.151 117 R CA 1.501 57.835 56.100 0.390 0.000 0.971 117 R CB -0.129 30.190 30.300 0.032 0.000 0.866 117 R HN 0.221 nan 8.270 nan 0.000 0.447 118 R N -1.059 119.609 120.500 0.280 0.000 2.546 118 R HA 0.073 4.398 4.340 -0.026 0.000 0.320 118 R C -0.699 175.835 176.300 0.390 0.000 1.021 118 R CA -0.382 55.847 56.100 0.215 0.000 1.088 118 R CB 0.433 30.782 30.300 0.082 0.000 1.278 118 R HN 0.131 nan 8.270 nan 0.000 0.557 119 Y N 3.590 124.044 120.300 0.256 0.000 2.610 119 Y HA 0.018 4.553 4.550 -0.026 0.000 0.332 119 Y C -1.704 174.217 175.900 0.036 0.000 1.201 119 Y CA -1.442 56.735 58.100 0.128 0.000 1.465 119 Y CB 0.827 39.426 38.460 0.231 0.000 1.283 119 Y HN -0.005 nan 8.280 nan 0.000 0.563 120 P HA 0.107 nan 4.420 nan 0.000 0.254 120 P C -0.782 175.923 177.300 -0.991 0.000 1.620 120 P CA 0.270 62.469 63.100 -1.503 0.000 1.050 120 P CB -0.474 29.813 31.700 -2.354 0.000 1.539 121 F N 1.186 121.073 119.950 -0.105 0.000 2.916 121 F HA 0.181 4.692 4.527 -0.026 0.000 0.294 121 F C 0.993 176.843 175.800 0.083 0.000 1.189 121 F CA -0.749 57.220 58.000 -0.051 0.000 1.369 121 F CB -0.108 38.813 39.000 -0.131 0.000 0.961 121 F HN -0.037 nan 8.300 nan 0.000 0.508 122 D N -1.065 119.420 120.400 0.142 0.000 2.385 122 D HA 0.537 5.161 4.640 -0.026 0.000 0.254 122 D C -0.355 176.067 176.300 0.204 0.000 1.053 122 D CA -0.513 53.602 54.000 0.191 0.000 0.992 122 D CB 1.909 42.823 40.800 0.189 0.000 1.145 122 D HN -0.064 nan 8.370 nan 0.000 0.523 123 S N -0.539 115.276 115.700 0.192 0.000 2.599 123 S HA 0.483 4.937 4.470 -0.026 0.000 0.287 123 S C -0.827 173.849 174.600 0.128 0.000 1.105 123 S CA -0.847 57.474 58.200 0.203 0.000 0.899 123 S CB 2.190 65.472 63.200 0.137 0.000 1.100 123 S HN 0.394 nan 8.310 nan 0.000 0.482 124 Q N 0.741 120.583 119.800 0.070 0.000 2.456 124 Q HA 0.503 4.828 4.340 -0.026 0.000 0.283 124 Q C -1.306 174.631 176.000 -0.105 0.000 1.084 124 Q CA -0.619 55.154 55.803 -0.051 0.000 0.801 124 Q CB 2.050 30.688 28.738 -0.167 0.000 1.434 124 Q HN 0.618 nan 8.270 nan 0.000 0.419 125 T N 1.941 116.424 114.554 -0.117 0.000 2.874 125 T HA 0.472 4.806 4.350 -0.026 0.000 0.321 125 T C 0.315 174.826 174.700 -0.314 0.000 1.075 125 T CA -0.425 61.546 62.100 -0.216 0.000 0.966 125 T CB 0.034 68.778 68.868 -0.206 0.000 1.001 125 T HN 0.222 nan 8.240 nan 0.000 0.476 126 L N 4.278 125.288 121.223 -0.355 0.000 2.397 126 L HA 0.384 4.708 4.340 -0.026 0.000 0.271 126 L C 0.649 177.335 176.870 -0.307 0.000 1.148 126 L CA -0.550 54.110 54.840 -0.300 0.000 0.825 126 L CB 0.316 42.014 42.059 -0.601 0.000 1.117 126 L HN 0.527 nan 8.230 nan 0.000 0.456 127 H N 3.784 122.859 119.070 0.008 0.000 2.495 127 H HA 0.514 5.055 4.556 -0.026 0.000 0.348 127 H C -0.649 174.643 175.328 -0.060 0.000 1.113 127 H CA -0.595 55.368 56.048 -0.142 0.000 1.195 127 H CB 2.546 32.025 29.762 -0.472 0.000 1.521 127 H HN 0.419 nan 8.280 nan 0.000 0.509 128 I N 3.594 124.221 120.570 0.095 0.000 2.382 128 I HA 0.118 4.272 4.170 -0.026 0.000 0.286 128 I C -0.886 175.300 176.117 0.114 0.000 1.002 128 I CA -0.699 60.697 61.300 0.160 0.000 1.135 128 I CB 0.778 38.958 38.000 0.300 0.000 1.288 128 I HN 0.377 nan 8.210 nan 0.000 0.448 129 Y N 6.412 126.925 120.300 0.355 0.000 2.454 129 Y HA 0.368 4.902 4.550 -0.026 0.000 0.345 129 Y C 0.311 176.344 175.900 0.222 0.000 0.970 129 Y CA -0.519 57.751 58.100 0.282 0.000 1.204 129 Y CB 0.629 39.202 38.460 0.188 0.000 1.122 129 Y HN 0.343 nan 8.280 nan 0.000 0.514 130 L N 5.217 126.613 121.223 0.290 0.000 2.397 130 L HA 0.384 4.709 4.340 -0.026 0.000 0.271 130 L C -0.107 176.795 176.870 0.053 0.000 1.148 130 L CA -0.174 54.672 54.840 0.010 0.000 0.825 130 L CB 1.182 43.242 42.059 0.001 0.000 1.117 130 L HN 0.651 nan 8.230 nan 0.000 0.456 131 I N 2.319 122.852 120.570 -0.061 0.000 2.894 131 I HA 0.593 4.748 4.170 -0.026 0.000 0.302 131 I C -1.485 174.569 176.117 -0.106 0.000 1.188 131 I CA -0.550 60.731 61.300 -0.032 0.000 1.014 131 I CB 2.644 40.657 38.000 0.023 0.000 1.242 131 I HN 0.311 nan 8.210 nan 0.000 0.430 132 V N 5.964 125.815 119.914 -0.105 0.000 3.049 132 V HA 0.637 4.742 4.120 -0.026 0.000 0.309 132 V C -1.326 174.688 176.094 -0.132 0.000 1.148 132 V CA -0.570 61.651 62.300 -0.131 0.000 0.990 132 V CB 2.344 34.083 31.823 -0.140 0.000 1.039 132 V HN 0.849 nan 8.190 nan 0.000 0.430 133 R N 3.110 123.537 120.500 -0.122 0.000 2.514 133 R HA 0.686 5.010 4.340 -0.026 0.000 0.301 133 R C -0.435 175.814 176.300 -0.086 0.000 0.962 133 R CA -0.262 55.767 56.100 -0.118 0.000 0.882 133 R CB 1.848 32.087 30.300 -0.100 0.000 1.143 133 R HN 0.804 nan 8.270 nan 0.000 0.452 134 S N 2.293 117.941 115.700 -0.087 0.000 2.585 134 S HA 0.190 4.645 4.470 -0.026 0.000 0.273 134 S C 0.290 174.868 174.600 -0.036 0.000 1.339 134 S CA -0.675 57.491 58.200 -0.056 0.000 1.028 134 S CB 1.084 64.245 63.200 -0.066 0.000 0.906 134 S HN 0.473 nan 8.310 nan 0.000 0.528 135 V N 0.338 120.243 119.914 -0.014 0.000 3.463 135 V HA 0.421 4.525 4.120 -0.026 0.000 0.302 135 V C 1.046 177.124 176.094 -0.027 0.000 1.097 135 V CA -0.462 61.834 62.300 -0.007 0.000 1.003 135 V CB 0.429 32.268 31.823 0.026 0.000 1.229 135 V HN 0.802 nan 8.190 nan 0.000 0.444 136 D N 0.338 120.723 120.400 -0.025 0.000 2.149 136 D HA -0.127 4.497 4.640 -0.026 0.000 0.201 136 D C 1.839 178.114 176.300 -0.042 0.000 0.972 136 D CA 1.789 55.770 54.000 -0.031 0.000 0.835 136 D CB -0.008 40.777 40.800 -0.025 0.000 0.966 136 D HN 0.934 nan 8.370 nan 0.000 0.476 137 T N -2.196 112.325 114.554 -0.055 0.000 3.129 137 T HA 0.088 4.422 4.350 -0.026 0.000 0.251 137 T C 0.812 175.463 174.700 -0.081 0.000 1.117 137 T CA -0.294 61.765 62.100 -0.069 0.000 1.034 137 T CB -0.081 68.736 68.868 -0.086 0.000 0.968 137 T HN 0.287 nan 8.240 nan 0.000 0.526 138 R N -0.740 119.714 120.500 -0.078 0.000 2.828 138 R HA 0.324 4.648 4.340 -0.026 0.000 0.280 138 R C -2.368 173.895 176.300 -0.062 0.000 1.020 138 R CA -0.929 55.125 56.100 -0.076 0.000 0.855 138 R CB 0.233 30.472 30.300 -0.100 0.000 1.278 138 R HN -0.129 nan 8.270 nan 0.000 0.495 139 N N 1.375 120.043 118.700 -0.053 0.000 2.434 139 N HA 0.440 5.164 4.740 -0.026 0.000 0.272 139 N C -0.561 174.927 175.510 -0.037 0.000 1.040 139 N CA -0.318 52.704 53.050 -0.047 0.000 0.956 139 N CB 0.994 39.455 38.487 -0.043 0.000 1.108 139 N HN 0.404 nan 8.380 nan 0.000 0.481 140 I N 0.908 121.457 120.570 -0.034 0.000 2.525 140 I HA 0.530 4.684 4.170 -0.026 0.000 0.301 140 I C -0.204 175.894 176.117 -0.030 0.000 0.992 140 I CA -1.048 60.242 61.300 -0.018 0.000 1.162 140 I CB 1.777 39.779 38.000 0.003 0.000 1.332 140 I HN -0.049 nan 8.210 nan 0.000 0.458 141 V N 6.016 125.923 119.914 -0.011 0.000 2.888 141 V HA 0.444 4.548 4.120 -0.026 0.000 0.309 141 V C -0.414 175.686 176.094 0.010 0.000 1.114 141 V CA -0.515 61.780 62.300 -0.008 0.000 0.940 141 V CB 2.911 34.733 31.823 -0.001 0.000 1.021 141 V HN 0.484 nan 8.190 nan 0.000 0.426 142 L N 3.924 125.155 121.223 0.014 0.000 2.343 142 L HA 0.924 5.248 4.340 -0.026 0.000 0.275 142 L C 0.202 177.100 176.870 0.046 0.000 1.056 142 L CA -0.248 54.612 54.840 0.033 0.000 0.804 142 L CB 1.729 43.810 42.059 0.037 0.000 1.203 142 L HN 0.788 nan 8.230 nan 0.000 0.440 143 A N 2.114 124.972 122.820 0.063 0.000 2.532 143 A HA 0.775 5.079 4.320 -0.026 0.000 0.290 143 A C -1.219 176.408 177.584 0.071 0.000 1.143 143 A CA -0.509 51.561 52.037 0.054 0.000 0.728 143 A CB 1.852 20.882 19.000 0.051 0.000 1.317 143 A HN 0.315 nan 8.150 nan 0.000 0.414 144 V N 2.149 122.085 119.914 0.037 0.000 2.364 144 V HA 0.286 4.391 4.120 -0.026 0.000 0.272 144 V C -0.476 175.653 176.094 0.059 0.000 1.036 144 V CA -0.367 61.955 62.300 0.038 0.000 0.880 144 V CB 1.167 32.947 31.823 -0.072 0.000 0.991 144 V HN 0.838 nan 8.190 nan 0.000 0.460 145 D N 4.720 125.181 120.400 0.102 0.000 2.393 145 D HA 0.194 4.818 4.640 -0.026 0.000 0.232 145 D C 0.959 177.316 176.300 0.095 0.000 1.192 145 D CA -0.135 53.919 54.000 0.091 0.000 0.882 145 D CB 1.156 42.018 40.800 0.103 0.000 1.038 145 D HN 0.441 nan 8.370 nan 0.000 0.499 146 L N 2.830 124.091 121.223 0.064 0.000 2.349 146 L HA -0.123 4.201 4.340 -0.026 0.000 0.220 146 L C 1.991 178.915 176.870 0.090 0.000 1.130 146 L CA 0.689 55.567 54.840 0.064 0.000 0.791 146 L CB -0.195 41.885 42.059 0.035 0.000 0.918 146 L HN 0.385 nan 8.230 nan 0.000 0.444 147 E N 0.607 120.858 120.200 0.085 0.000 2.331 147 E HA -0.184 4.150 4.350 -0.026 0.000 0.199 147 E C 1.255 177.925 176.600 0.118 0.000 1.008 147 E CA 1.164 57.616 56.400 0.087 0.000 0.843 147 E CB 0.141 29.880 29.700 0.065 0.000 0.761 147 E HN 0.281 nan 8.360 nan 0.000 0.507 148 K N -1.005 119.489 120.400 0.156 0.000 2.564 148 K HA 0.228 4.532 4.320 -0.026 0.000 0.201 148 K C -1.246 175.543 176.600 0.315 0.000 1.086 148 K CA -0.160 56.246 56.287 0.199 0.000 1.062 148 K CB 1.720 34.319 32.500 0.165 0.000 0.849 148 K HN -0.156 nan 8.250 nan 0.000 0.529 149 V N 0.865 120.962 119.914 0.304 0.000 2.370 149 V HA 0.732 4.836 4.120 -0.026 0.000 0.283 149 V C 0.428 176.764 176.094 0.403 0.000 1.023 149 V CA -0.498 62.019 62.300 0.362 0.000 0.857 149 V CB 1.297 33.245 31.823 0.209 0.000 0.985 149 V HN 0.442 nan 8.190 nan 0.000 0.443 150 G N 4.559 113.677 108.800 0.530 0.000 2.494 150 G HA2 0.666 4.610 3.960 -0.026 0.000 0.308 150 G HA3 0.666 4.610 3.960 -0.026 0.000 0.308 150 G C -1.564 173.299 174.900 -0.062 0.000 1.263 150 G CA -0.561 44.769 45.100 0.382 0.000 0.840 150 G HN 0.749 nan 8.290 nan 0.000 0.479 151 K N -0.421 119.756 120.400 -0.372 0.000 2.557 151 K HA 0.446 4.751 4.320 -0.026 0.000 0.261 151 K C -1.184 175.161 176.600 -0.425 0.000 0.932 151 K CA -0.795 55.100 56.287 -0.653 0.000 0.829 151 K CB 1.980 34.286 32.500 -0.322 0.000 1.358 151 K HN 0.776 nan 8.250 nan 0.000 0.430 152 N N 1.062 119.539 118.700 -0.373 0.000 2.444 152 N HA 0.013 4.737 4.740 -0.026 0.000 0.255 152 N C 0.079 175.589 175.510 -0.000 0.000 1.255 152 N CA 0.228 53.276 53.050 -0.004 0.000 0.933 152 N CB 0.679 39.236 38.487 0.118 0.000 1.143 152 N HN 0.531 nan 8.380 nan 0.000 0.453 153 D N -0.161 120.269 120.400 0.051 0.000 2.144 153 D HA -0.128 4.496 4.640 -0.026 0.000 0.200 153 D C 0.340 176.666 176.300 0.043 0.000 0.978 153 D CA 1.175 55.201 54.000 0.044 0.000 0.833 153 D CB -0.221 40.609 40.800 0.050 0.000 0.961 153 D HN 0.662 nan 8.370 nan 0.000 0.470 154 D N 0.631 121.061 120.400 0.048 0.000 2.392 154 D HA -0.053 4.571 4.640 -0.026 0.000 0.228 154 D C 0.553 176.948 176.300 0.157 0.000 1.003 154 D CA 0.059 54.103 54.000 0.073 0.000 0.917 154 D CB 0.011 40.846 40.800 0.060 0.000 0.890 154 D HN 0.044 nan 8.370 nan 0.000 0.532 155 V N 2.944 122.910 119.914 0.086 0.000 2.416 155 V HA -0.031 4.074 4.120 -0.026 0.000 0.267 155 V C -0.040 176.129 176.094 0.125 0.000 1.007 155 V CA 0.032 62.368 62.300 0.061 0.000 1.102 155 V CB -1.355 30.417 31.823 -0.085 0.000 1.035 155 V HN 0.026 nan 8.190 nan 0.000 0.473 156 F N 5.424 125.361 119.950 -0.022 0.000 2.480 156 F HA 0.819 5.330 4.527 -0.026 0.000 0.329 156 F C -0.999 174.820 175.800 0.031 0.000 1.091 156 F CA -2.082 55.921 58.000 0.004 0.000 0.972 156 F CB 1.432 40.435 39.000 0.006 0.000 1.150 156 F HN 0.256 nan 8.300 nan 0.000 0.467 157 L N 3.996 125.130 121.223 -0.149 0.000 2.342 157 L HA 0.465 4.790 4.340 -0.026 0.000 0.276 157 L C -0.184 176.722 176.870 0.061 0.000 0.997 157 L CA -0.052 54.661 54.840 -0.212 0.000 0.838 157 L CB 1.216 43.187 42.059 -0.147 0.000 1.224 157 L HN 0.866 nan 8.230 nan 0.000 0.416 158 T N 4.462 119.034 114.554 0.031 0.000 2.819 158 T HA 0.298 4.632 4.350 -0.026 0.000 0.282 158 T C 1.196 176.059 174.700 0.273 0.000 1.013 158 T CA 1.430 63.663 62.100 0.221 0.000 1.159 158 T CB -0.080 68.910 68.868 0.203 0.000 1.007 158 T HN 1.204 nan 8.240 nan 0.000 0.514 159 G N 2.474 111.370 108.800 0.159 0.000 2.155 159 G HA2 -0.230 3.714 3.960 -0.026 0.000 0.257 159 G HA3 -0.230 3.714 3.960 -0.026 0.000 0.257 159 G C -0.269 174.483 174.900 -0.246 0.000 0.983 159 G CA -0.075 45.013 45.100 -0.021 0.000 0.676 159 G HN 0.706 nan 8.290 nan 0.000 0.528 160 W N -0.180 121.148 121.300 0.047 0.000 3.138 160 W HA 0.587 5.231 4.660 -0.026 0.000 0.331 160 W C -0.776 175.750 176.519 0.012 0.000 1.166 160 W CA -0.971 56.387 57.345 0.022 0.000 1.212 160 W CB 1.316 30.767 29.460 -0.015 0.000 1.399 160 W HN -0.077 nan 8.180 nan 0.000 0.514 161 D N 2.499 123.055 120.400 0.260 0.000 2.232 161 D HA 0.354 4.978 4.640 -0.026 0.000 0.242 161 D C -0.167 176.217 176.300 0.140 0.000 1.093 161 D CA -0.219 53.877 54.000 0.160 0.000 0.845 161 D CB 1.495 42.363 40.800 0.112 0.000 1.124 161 D HN 0.192 nan 8.370 nan 0.000 0.467 162 I N 2.639 123.258 120.570 0.083 0.000 2.322 162 I HA 0.014 4.168 4.170 -0.026 0.000 0.292 162 I C 1.358 177.498 176.117 0.038 0.000 1.060 162 I CA -0.194 61.125 61.300 0.032 0.000 1.309 162 I CB 0.992 38.989 38.000 -0.005 0.000 1.415 162 I HN 0.243 nan 8.210 nan 0.000 0.492 163 E N 3.508 123.730 120.200 0.037 0.000 2.051 163 E HA -0.028 4.306 4.350 -0.026 0.000 0.189 163 E C 0.089 176.714 176.600 0.041 0.000 0.979 163 E CA 0.805 57.230 56.400 0.041 0.000 0.803 163 E CB 0.317 30.041 29.700 0.040 0.000 0.761 163 E HN 0.770 nan 8.360 nan 0.000 0.451 164 S N -1.526 114.201 115.700 0.045 0.000 2.586 164 S HA 0.440 4.894 4.470 -0.026 0.000 0.277 164 S C -1.591 173.099 174.600 0.151 0.000 1.131 164 S CA -1.007 57.240 58.200 0.077 0.000 0.848 164 S CB 0.635 63.864 63.200 0.050 0.000 1.091 164 S HN 0.031 nan 8.310 nan 0.000 0.453 165 F N 2.669 122.610 119.950 -0.015 0.000 2.500 165 F HA 0.711 5.222 4.527 -0.026 0.000 0.349 165 F C -0.079 175.745 175.800 0.039 0.000 1.127 165 F CA 0.149 58.151 58.000 0.003 0.000 0.998 165 F CB 1.443 40.447 39.000 0.007 0.000 1.237 165 F HN 1.067 nan 8.300 nan 0.000 0.439 166 T N 2.224 116.608 114.554 -0.283 0.000 2.901 166 T HA 0.929 5.264 4.350 -0.026 0.000 0.293 166 T C -1.045 173.404 174.700 -0.419 0.000 1.084 166 T CA -0.851 61.074 62.100 -0.291 0.000 1.008 166 T CB 1.717 70.502 68.868 -0.138 0.000 1.170 166 T HN 0.822 nan 8.240 nan 0.000 0.509 167 A N 1.201 123.768 122.820 -0.421 0.000 2.342 167 A HA 0.713 5.017 4.320 -0.026 0.000 0.323 167 A C -0.208 177.182 177.584 -0.322 0.000 1.125 167 A CA -0.848 50.842 52.037 -0.578 0.000 0.785 167 A CB 1.341 19.704 19.000 -1.061 0.000 1.221 167 A HN 0.932 nan 8.150 nan 0.000 0.463 168 V N 3.975 123.750 119.914 -0.232 0.000 2.446 168 V HA 0.055 4.159 4.120 -0.026 0.000 0.276 168 V C 1.756 177.775 176.094 -0.125 0.000 1.030 168 V CA 0.597 62.826 62.300 -0.118 0.000 1.033 168 V CB 0.620 32.420 31.823 -0.038 0.000 0.993 168 V HN 0.965 nan 8.190 nan 0.000 0.477 169 V N 2.345 122.202 119.914 -0.095 0.000 2.626 169 V HA -0.010 4.094 4.120 -0.026 0.000 0.252 169 V C 1.111 177.183 176.094 -0.037 0.000 1.067 169 V CA 1.048 63.303 62.300 -0.075 0.000 1.081 169 V CB -0.504 31.290 31.823 -0.048 0.000 0.686 169 V HN 0.659 nan 8.190 nan 0.000 0.468 170 K N 2.705 123.094 120.400 -0.019 0.000 2.253 170 K HA 0.463 4.768 4.320 -0.026 0.000 0.277 170 K C -2.519 174.094 176.600 0.021 0.000 1.053 170 K CA -2.496 53.793 56.287 0.004 0.000 0.892 170 K CB 0.845 33.349 32.500 0.007 0.000 1.102 170 K HN 0.285 nan 8.250 nan 0.000 0.469 171 P HA 0.058 nan 4.420 nan 0.000 0.270 171 P C -1.126 176.220 177.300 0.078 0.000 1.223 171 P CA -0.429 62.707 63.100 0.060 0.000 0.785 171 P CB 0.845 32.576 31.700 0.052 0.000 0.923 172 A N 2.592 125.483 122.820 0.118 0.000 2.276 172 A HA 0.370 4.674 4.320 -0.026 0.000 0.300 172 A C -0.002 177.721 177.584 0.232 0.000 1.235 172 A CA -0.464 51.662 52.037 0.148 0.000 0.867 172 A CB -0.343 18.735 19.000 0.131 0.000 1.137 172 A HN 0.462 nan 8.150 nan 0.000 0.527 173 N N 1.487 120.298 118.700 0.185 0.000 2.399 173 N HA 0.796 5.520 4.740 -0.026 0.000 0.295 173 N C -0.798 174.850 175.510 0.230 0.000 1.048 173 N CA -0.010 53.112 53.050 0.120 0.000 0.886 173 N CB 1.434 39.937 38.487 0.027 0.000 1.185 173 N HN 0.635 nan 8.380 nan 0.000 0.487 174 F N -1.476 118.461 119.950 -0.022 0.000 2.773 174 F HA 0.759 5.271 4.527 -0.026 0.000 0.314 174 F C -1.318 174.468 175.800 -0.024 0.000 1.160 174 F CA -1.540 56.445 58.000 -0.024 0.000 0.920 174 F CB 0.682 39.663 39.000 -0.031 0.000 1.323 174 F HN 0.359 nan 8.300 nan 0.000 0.457 175 A N 1.822 124.699 122.820 0.095 0.000 2.301 175 A HA 0.767 5.072 4.320 -0.026 0.000 0.312 175 A C -1.650 175.982 177.584 0.079 0.000 1.182 175 A CA -0.608 51.425 52.037 -0.007 0.000 0.826 175 A CB 1.210 20.226 19.000 0.027 0.000 1.134 175 A HN 1.137 nan 8.150 nan 0.000 0.501 176 L N 1.621 122.830 121.223 -0.023 0.000 2.446 176 L HA 0.441 4.766 4.340 -0.026 0.000 0.268 176 L C -0.006 176.866 176.870 0.004 0.000 0.975 176 L CA 0.160 55.028 54.840 0.047 0.000 0.848 176 L CB 0.568 42.676 42.059 0.082 0.000 1.225 176 L HN 0.945 nan 8.230 nan 0.000 0.410 177 E N 3.824 124.034 120.200 0.018 0.000 2.230 177 E HA -0.267 4.067 4.350 -0.026 0.000 0.206 177 E C -0.342 176.251 176.600 -0.012 0.000 1.309 177 E CA 0.907 57.308 56.400 0.003 0.000 0.697 177 E CB -0.722 28.977 29.700 -0.000 0.000 1.146 177 E HN 0.881 nan 8.360 nan 0.000 0.363 178 D N -0.809 119.584 120.400 -0.011 0.000 2.945 178 D HA -0.210 4.414 4.640 -0.026 0.000 0.225 178 D C -0.240 176.040 176.300 -0.034 0.000 1.158 178 D CA 1.262 55.250 54.000 -0.019 0.000 0.805 178 D CB -0.069 40.722 40.800 -0.015 0.000 1.098 178 D HN 0.305 nan 8.370 nan 0.000 0.426 179 R N -0.310 120.158 120.500 -0.052 0.000 2.740 179 R HA 0.498 4.823 4.340 -0.026 0.000 0.273 179 R C -0.347 175.882 176.300 -0.119 0.000 0.998 179 R CA -0.890 55.166 56.100 -0.073 0.000 0.900 179 R CB 1.567 31.825 30.300 -0.069 0.000 1.223 179 R HN 0.025 nan 8.270 nan 0.000 0.466 180 L N 1.146 122.292 121.223 -0.128 0.000 2.349 180 L HA 0.278 4.602 4.340 -0.026 0.000 0.275 180 L C -0.249 176.462 176.870 -0.265 0.000 1.115 180 L CA 0.289 55.018 54.840 -0.185 0.000 0.820 180 L CB 0.743 42.725 42.059 -0.129 0.000 1.135 180 L HN 0.560 nan 8.230 nan 0.000 0.445 181 E N 2.140 122.057 120.200 -0.472 0.000 2.224 181 E HA 0.340 4.675 4.350 -0.026 0.000 0.265 181 E C -1.480 174.805 176.600 -0.524 0.000 0.878 181 E CA -0.339 55.731 56.400 -0.550 0.000 0.759 181 E CB 1.674 30.910 29.700 -0.772 0.000 1.164 181 E HN 0.482 nan 8.360 nan 0.000 0.414 182 S N 4.065 119.616 115.700 -0.247 0.000 2.433 182 S HA 0.397 4.852 4.470 -0.026 0.000 0.310 182 S C -1.016 173.579 174.600 -0.008 0.000 1.097 182 S CA -0.718 57.421 58.200 -0.102 0.000 1.103 182 S CB 0.299 63.464 63.200 -0.059 0.000 0.992 182 S HN 0.462 nan 8.310 nan 0.000 0.469 183 K N 5.477 125.936 120.400 0.099 0.000 2.345 183 K HA 0.621 4.925 4.320 -0.026 0.000 0.255 183 K C -1.496 175.217 176.600 0.189 0.000 0.934 183 K CA -0.729 55.661 56.287 0.172 0.000 0.801 183 K CB 0.974 33.642 32.500 0.280 0.000 1.137 183 K HN 0.582 nan 8.250 nan 0.000 0.424 184 L N 2.253 123.613 121.223 0.228 0.000 2.333 184 L HA 0.400 4.725 4.340 -0.026 0.000 0.269 184 L C -0.927 176.147 176.870 0.340 0.000 1.010 184 L CA -0.960 54.009 54.840 0.216 0.000 0.818 184 L CB 1.972 44.147 42.059 0.194 0.000 1.306 184 L HN 0.761 nan 8.230 nan 0.000 0.430 185 D N 1.307 121.831 120.400 0.206 0.000 2.446 185 D HA 0.227 4.851 4.640 -0.026 0.000 0.251 185 D C -1.178 175.125 176.300 0.006 0.000 1.137 185 D CA -0.240 53.882 54.000 0.203 0.000 0.890 185 D CB 0.396 41.369 40.800 0.289 0.000 1.071 185 D HN 0.131 nan 8.370 nan 0.000 0.528 186 Y N 1.674 121.955 120.300 -0.032 0.000 2.316 186 Y HA 0.304 4.838 4.550 -0.027 0.000 0.331 186 Y C 0.854 176.691 175.900 -0.104 0.000 1.083 186 Y CA -0.208 57.821 58.100 -0.119 0.000 1.206 186 Y CB 1.124 39.560 38.460 -0.039 0.000 1.195 186 Y HN 0.118 nan 8.280 nan 0.000 0.497 187 Q N 3.692 123.452 119.800 -0.066 0.000 2.340 187 Q HA 0.474 4.798 4.340 -0.026 0.000 0.268 187 Q C -1.663 174.369 176.000 0.053 0.000 1.031 187 Q CA -1.196 54.538 55.803 -0.116 0.000 0.804 187 Q CB 2.877 31.504 28.738 -0.186 0.000 1.286 187 Q HN 0.489 nan 8.270 nan 0.000 0.448 188 L N 2.341 123.570 121.223 0.010 0.000 2.319 188 L HA 0.464 4.789 4.340 -0.026 0.000 0.281 188 L C -1.113 175.681 176.870 -0.127 0.000 1.005 188 L CA -0.192 54.679 54.840 0.052 0.000 0.828 188 L CB 1.389 43.395 42.059 -0.089 0.000 1.227 188 L HN 0.501 nan 8.230 nan 0.000 0.415 189 R N 6.140 126.603 120.500 -0.063 0.000 2.229 189 R HA 0.724 5.048 4.340 -0.026 0.000 0.332 189 R C -0.810 175.456 176.300 -0.055 0.000 0.989 189 R CA -0.375 55.682 56.100 -0.071 0.000 0.842 189 R CB 0.895 31.179 30.300 -0.027 0.000 1.119 189 R HN 0.803 nan 8.270 nan 0.000 0.456 190 I N -0.698 119.835 120.570 -0.062 0.000 2.934 190 I HA 0.667 4.821 4.170 -0.026 0.000 0.306 190 I C -0.741 175.488 176.117 0.188 0.000 1.110 190 I CA -0.852 60.460 61.300 0.021 0.000 1.019 190 I CB 2.580 40.495 38.000 -0.143 0.000 1.227 190 I HN 0.523 nan 8.210 nan 0.000 0.434 191 S N 3.036 118.928 115.700 0.320 0.000 2.541 191 S HA 0.561 5.016 4.470 -0.026 0.000 0.280 191 S C -0.698 174.094 174.600 0.320 0.000 1.112 191 S CA -0.956 57.461 58.200 0.362 0.000 0.925 191 S CB 2.068 65.396 63.200 0.214 0.000 1.067 191 S HN 0.960 nan 8.310 nan 0.000 0.479 192 R N 1.276 121.798 120.500 0.037 0.000 2.490 192 R HA 0.205 4.529 4.340 -0.026 0.000 0.280 192 R C -0.498 175.655 176.300 -0.246 0.000 1.077 192 R CA -0.192 55.555 56.100 -0.589 0.000 1.065 192 R CB 0.403 30.137 30.300 -0.944 0.000 1.003 192 R HN 0.782 nan 8.270 nan 0.000 0.470 193 Q N 4.513 124.138 119.800 -0.291 0.000 2.389 193 Q HA 0.058 4.383 4.340 -0.026 0.000 0.244 193 Q C -0.321 175.596 176.000 -0.138 0.000 1.056 193 Q CA -0.235 55.451 55.803 -0.197 0.000 0.908 193 Q CB 0.450 29.103 28.738 -0.142 0.000 1.273 193 Q HN 0.719 nan 8.270 nan 0.000 0.471 194 Y N 0.035 120.312 120.300 -0.039 0.000 2.544 194 Y HA -0.018 4.516 4.550 -0.026 0.000 0.286 194 Y C 1.416 177.395 175.900 0.131 0.000 1.141 194 Y CA -0.392 57.642 58.100 -0.110 0.000 1.299 194 Y CB -0.311 37.925 38.460 -0.374 0.000 1.030 194 Y HN 0.577 nan 8.280 nan 0.000 0.543 195 F N 2.750 122.515 119.950 -0.308 0.000 2.039 195 F HA -0.412 4.100 4.527 -0.026 0.000 0.296 195 F C 2.716 178.513 175.800 -0.004 0.000 1.119 195 F CA 3.090 61.003 58.000 -0.145 0.000 1.211 195 F CB -0.763 38.114 39.000 -0.205 0.000 0.956 195 F HN 0.232 nan 8.300 nan 0.000 0.496 196 S N -1.146 114.669 115.700 0.191 0.000 2.423 196 S HA -0.234 4.221 4.470 -0.026 0.000 0.231 196 S C 1.868 176.346 174.600 -0.203 0.000 1.014 196 S CA 1.020 59.214 58.200 -0.009 0.000 0.965 196 S CB -1.493 61.701 63.200 -0.009 0.000 0.785 196 S HN 0.572 nan 8.310 nan 0.000 0.495 197 Y N 1.884 122.114 120.300 -0.116 0.000 2.283 197 Y HA -0.132 4.403 4.550 -0.026 0.000 0.285 197 Y C 2.163 177.970 175.900 -0.155 0.000 1.176 197 Y CA 1.279 59.292 58.100 -0.145 0.000 1.229 197 Y CB -0.728 37.591 38.460 -0.235 0.000 0.975 197 Y HN 0.287 nan 8.280 nan 0.000 0.537 198 I N 0.349 120.884 120.570 -0.059 0.000 2.110 198 I HA -0.220 3.934 4.170 -0.026 0.000 0.236 198 I C -0.348 175.660 176.117 -0.181 0.000 1.068 198 I CA 1.152 62.379 61.300 -0.122 0.000 1.333 198 I CB -1.501 36.398 38.000 -0.168 0.000 1.054 198 I HN 0.102 nan 8.210 nan 0.000 0.402 199 P HA -0.086 nan 4.420 nan 0.000 0.219 199 P C 0.881 178.115 177.300 -0.109 0.000 1.150 199 P CA 1.489 64.502 63.100 -0.146 0.000 0.814 199 P CB -0.185 31.446 31.700 -0.116 0.000 0.787 200 N N -0.784 117.847 118.700 -0.114 0.000 2.354 200 N HA 0.054 4.778 4.740 -0.026 0.000 0.179 200 N C 1.752 177.224 175.510 -0.065 0.000 1.021 200 N CA 0.912 53.921 53.050 -0.068 0.000 0.887 200 N CB 0.248 38.674 38.487 -0.102 0.000 0.974 200 N HN 0.289 nan 8.380 nan 0.000 0.437 201 I N -0.968 119.506 120.570 -0.160 0.000 3.859 201 I HA 0.107 4.261 4.170 -0.026 0.000 0.266 201 I C 1.553 177.433 176.117 -0.395 0.000 1.132 201 I CA -0.044 61.099 61.300 -0.262 0.000 1.361 201 I CB 0.431 38.411 38.000 -0.034 0.000 1.690 201 I HN -0.181 nan 8.210 nan 0.000 0.424 202 I N 1.304 121.735 120.570 -0.232 0.000 2.113 202 I HA -0.275 3.880 4.170 -0.026 0.000 0.238 202 I C 2.364 178.252 176.117 -0.381 0.000 1.070 202 I CA 1.723 62.880 61.300 -0.239 0.000 1.332 202 I CB -0.303 37.634 38.000 -0.105 0.000 1.044 202 I HN 0.184 nan 8.210 nan 0.000 0.402 203 L N 0.285 121.259 121.223 -0.414 0.000 2.027 203 L HA -0.114 4.210 4.340 -0.026 0.000 0.206 203 L C -0.197 176.162 176.870 -0.851 0.000 1.074 203 L CA 1.495 55.926 54.840 -0.682 0.000 0.745 203 L CB -2.002 39.668 42.059 -0.649 0.000 0.898 203 L HN 0.149 nan 8.230 nan 0.000 0.433 204 P HA -0.251 nan 4.420 nan 0.000 0.215 204 P C 1.866 178.883 177.300 -0.471 0.000 1.157 204 P CA 1.695 64.585 63.100 -0.350 0.000 0.874 204 P CB -0.041 31.434 31.700 -0.375 0.000 0.790 205 M N -1.443 117.727 119.600 -0.717 0.000 2.159 205 M HA -0.153 4.311 4.480 -0.026 0.000 0.263 205 M C 1.770 177.801 176.300 -0.448 0.000 1.063 205 M CA 1.813 56.806 55.300 -0.512 0.000 1.110 205 M CB -0.537 31.795 32.600 -0.446 0.000 1.374 205 M HN -0.124 nan 8.290 nan 0.000 0.411 206 L N -0.555 120.297 121.223 -0.618 0.000 2.072 206 L HA -0.168 4.157 4.340 -0.026 0.000 0.205 206 L C 2.343 178.538 176.870 -1.126 0.000 1.079 206 L CA 0.922 55.182 54.840 -0.966 0.000 0.752 206 L CB -0.807 40.688 42.059 -0.939 0.000 0.906 206 L HN 0.229 nan 8.230 nan 0.000 0.436 207 F N 0.947 120.517 119.950 -0.635 0.000 2.063 207 F HA -0.286 4.225 4.527 -0.026 0.000 0.298 207 F C 2.510 178.103 175.800 -0.346 0.000 1.109 207 F CA 1.760 59.525 58.000 -0.392 0.000 1.212 207 F CB -1.137 37.748 39.000 -0.191 0.000 0.973 207 F HN 0.076 nan 8.300 nan 0.000 0.480 208 I N -2.030 118.499 120.570 -0.068 0.000 2.315 208 I HA -0.183 3.972 4.170 -0.026 0.000 0.248 208 I C 2.331 178.341 176.117 -0.179 0.000 1.117 208 I CA 1.193 62.466 61.300 -0.044 0.000 1.404 208 I CB -0.917 37.124 38.000 0.068 0.000 1.071 208 I HN 0.138 nan 8.210 nan 0.000 0.419 209 L N 0.935 121.907 121.223 -0.418 0.000 2.017 209 L HA -0.150 4.174 4.340 -0.026 0.000 0.208 209 L C 2.318 178.625 176.870 -0.939 0.000 1.073 209 L CA 2.000 56.385 54.840 -0.758 0.000 0.745 209 L CB -0.795 40.640 42.059 -1.040 0.000 0.894 209 L HN 0.115 nan 8.230 nan 0.000 0.432 210 F N 0.020 119.495 119.950 -0.791 0.000 2.134 210 F HA -0.174 4.338 4.527 -0.026 0.000 0.299 210 F C 2.506 178.122 175.800 -0.305 0.000 1.097 210 F CA 0.994 58.630 58.000 -0.605 0.000 1.264 210 F CB -1.253 37.606 39.000 -0.235 0.000 1.001 210 F HN 0.081 nan 8.300 nan 0.000 0.479 211 I N 0.126 120.671 120.570 -0.041 0.000 2.194 211 I HA -0.368 3.787 4.170 -0.026 0.000 0.246 211 I C 2.643 178.722 176.117 -0.064 0.000 1.093 211 I CA 1.787 63.068 61.300 -0.031 0.000 1.355 211 I CB -0.710 37.271 38.000 -0.031 0.000 1.046 211 I HN 0.221 nan 8.210 nan 0.000 0.413 212 S N 0.332 115.932 115.700 -0.167 0.000 2.400 212 S HA -0.208 4.247 4.470 -0.026 0.000 0.232 212 S C 1.620 176.140 174.600 -0.134 0.000 1.025 212 S CA 0.893 59.000 58.200 -0.155 0.000 0.993 212 S CB -0.533 62.542 63.200 -0.209 0.000 0.808 212 S HN 0.501 nan 8.310 nan 0.000 0.478 213 W N 2.861 124.044 121.300 -0.195 0.000 3.180 213 W HA 0.223 4.867 4.660 -0.026 0.000 0.254 213 W C 2.537 179.014 176.519 -0.070 0.000 1.318 213 W CA 0.543 57.699 57.345 -0.315 0.000 1.608 213 W CB -1.646 27.896 29.460 0.136 0.000 1.124 213 W HN 0.637 nan 8.180 nan 0.000 0.694 214 T N -2.396 112.273 114.554 0.191 0.000 3.007 214 T HA -0.030 4.304 4.350 -0.026 0.000 0.270 214 T C 1.974 176.795 174.700 0.202 0.000 1.107 214 T CA 1.274 63.528 62.100 0.257 0.000 1.118 214 T CB -0.265 68.659 68.868 0.092 0.000 0.889 214 T HN -0.003 nan 8.240 nan 0.000 0.506 215 A N 0.873 123.642 122.820 -0.085 0.000 2.070 215 A HA 0.144 4.448 4.320 -0.026 0.000 0.220 215 A C 1.630 179.173 177.584 -0.067 0.000 1.159 215 A CA 0.795 52.751 52.037 -0.135 0.000 0.656 215 A CB -1.056 17.770 19.000 -0.290 0.000 0.800 215 A HN 0.558 nan 8.150 nan 0.000 0.453 216 F N -2.325 117.667 119.950 0.071 0.000 2.802 216 F HA 0.015 4.526 4.527 -0.026 0.000 0.300 216 F C 1.355 176.952 175.800 -0.338 0.000 1.168 216 F CA -0.291 57.564 58.000 -0.242 0.000 1.433 216 F CB -0.275 38.392 39.000 -0.554 0.000 1.115 216 F HN 0.459 nan 8.300 nan 0.000 0.582 217 W N -0.295 121.082 121.300 0.129 0.000 2.818 217 W HA 0.340 4.984 4.660 -0.026 0.000 0.403 217 W C 0.408 176.961 176.519 0.057 0.000 0.991 217 W CA -0.109 57.287 57.345 0.085 0.000 1.925 217 W CB 0.346 29.848 29.460 0.069 0.000 1.166 217 W HN -0.190 nan 8.180 nan 0.000 0.605 218 S N 0.192 116.012 115.700 0.201 0.000 2.532 218 S HA 0.332 4.786 4.470 -0.026 0.000 0.299 218 S C 0.735 175.399 174.600 0.107 0.000 1.105 218 S CA -0.236 58.047 58.200 0.138 0.000 1.018 218 S CB 1.424 64.690 63.200 0.110 0.000 1.021 218 S HN 0.085 nan 8.310 nan 0.000 0.483 219 T N 0.817 115.429 114.554 0.097 0.000 3.163 219 T HA 0.221 4.555 4.350 -0.026 0.000 0.252 219 T C 0.595 175.366 174.700 0.118 0.000 1.056 219 T CA -0.230 61.926 62.100 0.094 0.000 0.947 219 T CB -0.053 68.857 68.868 0.070 0.000 1.016 219 T HN 0.450 nan 8.240 nan 0.000 0.554 220 S N 1.098 116.867 115.700 0.115 0.000 2.415 220 S HA 0.270 4.724 4.470 -0.026 0.000 0.313 220 S C 0.699 175.394 174.600 0.158 0.000 1.067 220 S CA -0.868 57.405 58.200 0.121 0.000 1.099 220 S CB 0.036 63.281 63.200 0.074 0.000 0.991 220 S HN 0.355 nan 8.310 nan 0.000 0.491 221 Y N 5.379 125.700 120.300 0.035 0.000 2.114 221 Y HA -0.190 4.344 4.550 -0.026 0.000 0.282 221 Y C 2.132 177.986 175.900 -0.075 0.000 1.165 221 Y CA 2.540 60.609 58.100 -0.052 0.000 1.148 221 Y CB -0.297 38.014 38.460 -0.248 0.000 0.972 221 Y HN 0.790 nan 8.280 nan 0.000 0.504 222 E N 0.380 120.527 120.200 -0.087 0.000 2.051 222 E HA -0.203 4.132 4.350 -0.026 0.000 0.192 222 E C 2.465 178.976 176.600 -0.148 0.000 0.991 222 E CA 1.248 57.523 56.400 -0.208 0.000 0.799 222 E CB -1.440 28.193 29.700 -0.111 0.000 0.748 222 E HN 0.455 nan 8.360 nan 0.000 0.449 223 A N 2.556 125.341 122.820 -0.058 0.000 1.884 223 A HA -0.291 4.014 4.320 -0.026 0.000 0.219 223 A C 2.066 179.618 177.584 -0.052 0.000 1.197 223 A CA 2.247 54.261 52.037 -0.038 0.000 0.637 223 A CB -0.792 18.209 19.000 0.002 0.000 0.827 223 A HN 0.226 nan 8.150 nan 0.000 0.450 224 N N 0.012 118.692 118.700 -0.034 0.000 2.069 224 N HA -0.126 4.598 4.740 -0.026 0.000 0.191 224 N C 1.672 177.136 175.510 -0.076 0.000 1.031 224 N CA 1.526 54.558 53.050 -0.031 0.000 0.852 224 N CB -0.959 37.552 38.487 0.040 0.000 1.018 224 N HN 0.233 nan 8.380 nan 0.000 0.423 225 V N 1.246 121.054 119.914 -0.177 0.000 2.324 225 V HA -0.264 3.840 4.120 -0.026 0.000 0.250 225 V C 2.196 178.215 176.094 -0.126 0.000 1.060 225 V CA 1.944 64.116 62.300 -0.213 0.000 1.042 225 V CB -0.860 30.684 31.823 -0.464 0.000 0.650 225 V HN 0.396 nan 8.190 nan 0.000 0.450 226 T N -0.016 114.467 114.554 -0.118 0.000 2.708 226 T HA -0.136 4.199 4.350 -0.026 0.000 0.266 226 T C 1.855 176.528 174.700 -0.044 0.000 1.037 226 T CA 1.625 63.681 62.100 -0.074 0.000 1.146 226 T CB -0.290 68.538 68.868 -0.067 0.000 0.865 226 T HN 0.300 nan 8.240 nan 0.000 0.435 227 L N 0.706 121.905 121.223 -0.039 0.000 2.013 227 L HA -0.130 4.195 4.340 -0.026 0.000 0.212 227 L C 2.601 179.473 176.870 0.003 0.000 1.073 227 L CA 1.186 56.012 54.840 -0.023 0.000 0.753 227 L CB -0.585 41.454 42.059 -0.033 0.000 0.890 227 L HN 0.161 nan 8.230 nan 0.000 0.432 228 V N -1.622 118.296 119.914 0.007 0.000 2.591 228 V HA -0.145 3.959 4.120 -0.026 0.000 0.249 228 V C 2.171 178.322 176.094 0.096 0.000 1.053 228 V CA 0.984 63.332 62.300 0.080 0.000 1.068 228 V CB 0.242 32.106 31.823 0.068 0.000 0.689 228 V HN 0.187 nan 8.190 nan 0.000 0.462 229 V N -0.589 119.341 119.914 0.026 0.000 2.446 229 V HA -0.137 3.967 4.120 -0.026 0.000 0.244 229 V C 2.533 178.612 176.094 -0.024 0.000 1.039 229 V CA 1.818 64.120 62.300 0.004 0.000 1.045 229 V CB -0.200 31.616 31.823 -0.011 0.000 0.681 229 V HN 0.508 nan 8.190 nan 0.000 0.459 230 S N 0.966 116.654 115.700 -0.021 0.000 2.359 230 S HA -0.271 4.184 4.470 -0.026 0.000 0.222 230 S C 2.254 176.835 174.600 -0.031 0.000 1.038 230 S CA 2.411 60.595 58.200 -0.027 0.000 1.051 230 S CB -0.655 62.532 63.200 -0.021 0.000 0.944 230 S HN 0.856 nan 8.310 nan 0.000 0.433 231 T N 1.432 115.987 114.554 0.001 0.000 2.759 231 T HA -0.111 4.224 4.350 -0.026 0.000 0.269 231 T C 1.764 176.375 174.700 -0.149 0.000 1.042 231 T CA 1.367 63.479 62.100 0.020 0.000 1.140 231 T CB -0.690 68.267 68.868 0.149 0.000 0.864 231 T HN 0.224 nan 8.240 nan 0.000 0.455 232 L N 0.857 121.885 121.223 -0.324 0.000 2.079 232 L HA 0.099 4.424 4.340 -0.026 0.000 0.210 232 L C 2.316 178.992 176.870 -0.322 0.000 1.081 232 L CA 1.317 55.734 54.840 -0.706 0.000 0.752 232 L CB -0.736 41.073 42.059 -0.416 0.000 0.896 232 L HN 0.336 nan 8.230 nan 0.000 0.433 233 I N -0.458 120.016 120.570 -0.158 0.000 2.202 233 I HA -0.287 3.868 4.170 -0.026 0.000 0.242 233 I C 2.593 178.653 176.117 -0.096 0.000 1.091 233 I CA 1.209 62.453 61.300 -0.094 0.000 1.368 233 I CB -0.578 37.385 38.000 -0.062 0.000 1.058 233 I HN 0.376 nan 8.210 nan 0.000 0.410 234 A N -0.077 122.698 122.820 -0.076 0.000 1.986 234 A HA -0.338 3.967 4.320 -0.026 0.000 0.220 234 A C 2.131 179.725 177.584 0.016 0.000 1.171 234 A CA 2.310 54.316 52.037 -0.052 0.000 0.640 234 A CB -1.026 17.988 19.000 0.025 0.000 0.811 234 A HN 0.570 nan 8.150 nan 0.000 0.451 235 H N -0.401 118.595 119.070 -0.123 0.000 2.357 235 H HA 0.009 4.550 4.556 -0.026 0.000 0.301 235 H C 1.693 176.959 175.328 -0.103 0.000 1.082 235 H CA 1.827 57.810 56.048 -0.108 0.000 1.342 235 H CB -0.273 29.251 29.762 -0.397 0.000 1.389 235 H HN 0.417 nan 8.280 nan 0.000 0.511 236 I N 0.322 120.789 120.570 -0.172 0.000 2.264 236 I HA -0.301 3.853 4.170 -0.026 0.000 0.248 236 I C 2.666 178.719 176.117 -0.106 0.000 1.111 236 I CA 1.149 62.397 61.300 -0.087 0.000 1.382 236 I CB -0.422 37.587 38.000 0.016 0.000 1.060 236 I HN 0.450 nan 8.210 nan 0.000 0.418 237 A N 0.488 123.214 122.820 -0.157 0.000 1.877 237 A HA -0.206 4.098 4.320 -0.026 0.000 0.216 237 A C 2.083 179.511 177.584 -0.260 0.000 1.186 237 A CA 1.576 53.475 52.037 -0.231 0.000 0.620 237 A CB -0.976 17.830 19.000 -0.324 0.000 0.822 237 A HN 0.327 nan 8.150 nan 0.000 0.443 238 F N 0.496 120.363 119.950 -0.137 0.000 2.134 238 F HA -0.166 4.346 4.527 -0.026 0.000 0.299 238 F C 2.330 178.045 175.800 -0.141 0.000 1.097 238 F CA 1.415 59.337 58.000 -0.129 0.000 1.264 238 F CB -0.667 38.253 39.000 -0.133 0.000 1.001 238 F HN 0.299 nan 8.300 nan 0.000 0.479 239 N N 1.257 119.918 118.700 -0.065 0.000 2.018 239 N HA -0.219 4.506 4.740 -0.026 0.000 0.196 239 N C 1.921 177.440 175.510 0.015 0.000 1.043 239 N CA 1.848 54.878 53.050 -0.034 0.000 0.856 239 N CB -0.577 37.898 38.487 -0.021 0.000 1.042 239 N HN 0.288 nan 8.380 nan 0.000 0.423 240 I N 0.230 120.796 120.570 -0.007 0.000 2.151 240 I HA -0.293 3.862 4.170 -0.026 0.000 0.243 240 I C 2.286 178.397 176.117 -0.010 0.000 1.080 240 I CA 0.793 62.087 61.300 -0.011 0.000 1.339 240 I CB -0.348 37.634 38.000 -0.030 0.000 1.039 240 I HN 0.210 nan 8.210 nan 0.000 0.409 241 L N 0.623 121.838 121.223 -0.013 0.000 1.990 241 L HA -0.202 4.122 4.340 -0.026 0.000 0.213 241 L C 2.452 179.355 176.870 0.055 0.000 1.072 241 L CA 1.875 56.722 54.840 0.013 0.000 0.755 241 L CB -0.676 41.396 42.059 0.021 0.000 0.889 241 L HN -0.021 nan 8.230 nan 0.000 0.432 242 V N 0.858 120.828 119.914 0.093 0.000 2.287 242 V HA -0.337 3.767 4.120 -0.026 0.000 0.248 242 V C 2.653 178.767 176.094 0.033 0.000 1.053 242 V CA 2.206 64.573 62.300 0.111 0.000 1.027 242 V CB -0.991 30.914 31.823 0.137 0.000 0.646 242 V HN 0.787 nan 8.190 nan 0.000 0.447 243 E N 0.801 121.003 120.200 0.004 0.000 2.347 243 E HA -0.206 4.128 4.350 -0.026 0.000 0.196 243 E C 1.916 178.480 176.600 -0.061 0.000 1.008 243 E CA 1.476 57.847 56.400 -0.047 0.000 0.852 243 E CB -0.436 29.241 29.700 -0.038 0.000 0.783 243 E HN 0.729 nan 8.360 nan 0.000 0.505 244 T N -1.529 113.006 114.554 -0.031 0.000 3.055 244 T HA 0.010 4.344 4.350 -0.026 0.000 0.265 244 T C 1.534 176.216 174.700 -0.030 0.000 1.111 244 T CA 0.628 62.709 62.100 -0.032 0.000 1.118 244 T CB -0.138 68.721 68.868 -0.015 0.000 0.909 244 T HN 0.040 nan 8.240 nan 0.000 0.501 245 N N 0.576 119.265 118.700 -0.018 0.000 2.463 245 N HA 0.257 4.981 4.740 -0.026 0.000 0.181 245 N C 0.144 175.588 175.510 -0.110 0.000 1.078 245 N CA 0.233 53.281 53.050 -0.003 0.000 0.902 245 N CB 0.095 38.640 38.487 0.096 0.000 0.970 245 N HN 0.479 nan 8.380 nan 0.000 0.451 246 L N 1.421 122.503 121.223 -0.234 0.000 2.330 246 L HA 0.466 4.790 4.340 -0.026 0.000 0.271 246 L C -2.094 174.539 176.870 -0.395 0.000 1.013 246 L CA -1.836 52.721 54.840 -0.472 0.000 0.816 246 L CB 2.296 44.003 42.059 -0.585 0.000 1.287 246 L HN -0.130 nan 8.230 nan 0.000 0.435 247 P HA 0.161 nan 4.420 nan 0.000 0.277 247 P C -1.394 175.711 177.300 -0.325 0.000 1.271 247 P CA -0.618 62.289 63.100 -0.322 0.000 0.795 247 P CB 0.742 32.282 31.700 -0.267 0.000 1.101 248 K N 0.294 120.564 120.400 -0.216 0.000 2.262 248 K HA 0.353 4.658 4.320 -0.026 0.000 0.282 248 K C 0.354 176.818 176.600 -0.227 0.000 1.066 248 K CA -0.255 55.910 56.287 -0.204 0.000 0.901 248 K CB 0.473 32.893 32.500 -0.134 0.000 1.089 248 K HN 0.495 nan 8.250 nan 0.000 0.476 249 T N -0.566 113.787 114.554 -0.334 0.000 2.945 249 T HA 0.396 4.730 4.350 -0.026 0.000 0.286 249 T C -1.907 172.562 174.700 -0.386 0.000 1.025 249 T CA -1.828 59.984 62.100 -0.479 0.000 1.039 249 T CB 1.475 69.688 68.868 -1.092 0.000 1.068 249 T HN 0.291 nan 8.240 nan 0.000 0.497 250 P HA 0.227 nan 4.420 nan 0.000 0.256 250 P C -1.020 176.297 177.300 0.029 0.000 1.384 250 P CA -0.183 62.877 63.100 -0.066 0.000 0.879 250 P CB -0.709 31.019 31.700 0.046 0.000 1.403 251 Y N -3.687 116.633 120.300 0.033 0.000 2.553 251 Y HA 0.710 5.245 4.550 -0.026 0.000 0.347 251 Y C -0.019 175.924 175.900 0.072 0.000 1.019 251 Y CA -2.527 55.599 58.100 0.043 0.000 1.032 251 Y CB 0.352 38.845 38.460 0.054 0.000 1.284 251 Y HN -0.370 nan 8.280 nan 0.000 0.466 252 M N 2.956 122.714 119.600 0.263 0.000 2.245 252 M HA 0.262 4.727 4.480 -0.026 0.000 0.344 252 M C 0.199 176.775 176.300 0.459 0.000 1.170 252 M CA 0.203 55.654 55.300 0.253 0.000 1.135 252 M CB 0.595 33.364 32.600 0.281 0.000 1.574 252 M HN 0.941 nan 8.290 nan 0.000 0.452 253 T N 1.638 116.384 114.554 0.319 0.000 2.927 253 T HA 0.271 4.605 4.350 -0.026 0.000 0.281 253 T C 0.923 175.721 174.700 0.164 0.000 0.998 253 T CA -0.509 61.827 62.100 0.394 0.000 1.019 253 T CB 0.459 69.498 68.868 0.285 0.000 1.061 253 T HN 0.694 nan 8.240 nan 0.000 0.518 254 Y N 1.610 121.807 120.300 -0.172 0.000 2.053 254 Y HA -0.212 4.323 4.550 -0.026 0.000 0.277 254 Y C 2.747 178.514 175.900 -0.222 0.000 1.159 254 Y CA 2.349 60.029 58.100 -0.700 0.000 1.125 254 Y CB -0.899 37.302 38.460 -0.431 0.000 0.969 254 Y HN 0.775 nan 8.280 nan 0.000 0.492 255 T N 0.017 114.483 114.554 -0.147 0.000 2.699 255 T HA -0.225 4.110 4.350 -0.026 0.000 0.268 255 T C 1.908 176.587 174.700 -0.034 0.000 1.036 255 T CA 1.424 63.453 62.100 -0.119 0.000 1.147 255 T CB -1.213 67.717 68.868 0.104 0.000 0.862 255 T HN 0.677 nan 8.240 nan 0.000 0.446 256 G N 1.323 110.147 108.800 0.039 0.000 2.529 256 G HA2 -0.174 3.771 3.960 -0.026 0.000 0.219 256 G HA3 -0.174 3.771 3.960 -0.026 0.000 0.219 256 G C 1.837 176.816 174.900 0.131 0.000 1.177 256 G CA 1.172 46.322 45.100 0.083 0.000 0.773 256 G HN 0.618 nan 8.290 nan 0.000 0.573 257 A N 0.680 123.543 122.820 0.071 0.000 1.877 257 A HA 0.032 4.337 4.320 -0.026 0.000 0.216 257 A C 2.444 180.128 177.584 0.167 0.000 1.186 257 A CA 1.455 53.581 52.037 0.149 0.000 0.620 257 A CB -0.396 18.666 19.000 0.103 0.000 0.822 257 A HN 0.398 nan 8.150 nan 0.000 0.443 258 I N 0.373 120.929 120.570 -0.024 0.000 2.127 258 I HA -0.297 3.858 4.170 -0.026 0.000 0.241 258 I C 2.305 178.540 176.117 0.197 0.000 1.075 258 I CA 1.404 62.715 61.300 0.018 0.000 1.334 258 I CB -0.441 37.468 38.000 -0.152 0.000 1.040 258 I HN 0.310 nan 8.210 nan 0.000 0.405 259 I N 0.332 121.031 120.570 0.216 0.000 2.151 259 I HA -0.350 3.805 4.170 -0.026 0.000 0.243 259 I C 2.645 179.102 176.117 0.566 0.000 1.080 259 I CA 2.079 63.601 61.300 0.370 0.000 1.339 259 I CB -1.049 37.113 38.000 0.270 0.000 1.039 259 I HN 0.256 nan 8.210 nan 0.000 0.409 260 F N 1.321 121.491 119.950 0.366 0.000 2.113 260 F HA -0.206 4.306 4.527 -0.026 0.000 0.297 260 F C 2.782 178.851 175.800 0.448 0.000 1.103 260 F CA 1.477 59.732 58.000 0.424 0.000 1.248 260 F CB -0.192 38.945 39.000 0.229 0.000 0.999 260 F HN -0.148 nan 8.300 nan 0.000 0.475 261 M N 0.345 120.161 119.600 0.360 0.000 2.106 261 M HA -0.270 4.195 4.480 -0.026 0.000 0.259 261 M C 2.144 178.678 176.300 0.390 0.000 1.068 261 M CA 1.986 57.465 55.300 0.299 0.000 1.100 261 M CB -0.502 32.326 32.600 0.379 0.000 1.351 261 M HN 0.335 nan 8.290 nan 0.000 0.404 262 I N -0.691 120.096 120.570 0.362 0.000 2.423 262 I HA -0.331 3.823 4.170 -0.026 0.000 0.254 262 I C 1.790 178.082 176.117 0.291 0.000 1.151 262 I CA 1.314 62.774 61.300 0.266 0.000 1.421 262 I CB -0.366 37.597 38.000 -0.060 0.000 1.079 262 I HN 0.298 nan 8.210 nan 0.000 0.431 263 Y N 0.364 120.778 120.300 0.190 0.000 2.224 263 Y HA -0.234 4.301 4.550 -0.026 0.000 0.289 263 Y C 2.325 178.354 175.900 0.215 0.000 1.146 263 Y CA 1.334 59.556 58.100 0.203 0.000 1.182 263 Y CB -0.318 38.146 38.460 0.007 0.000 0.983 263 Y HN 0.094 nan 8.280 nan 0.000 0.524 264 L N -1.832 119.537 121.223 0.243 0.000 2.083 264 L HA -0.238 4.086 4.340 -0.026 0.000 0.209 264 L C 2.059 179.075 176.870 0.242 0.000 1.083 264 L CA 1.240 56.176 54.840 0.160 0.000 0.752 264 L CB -0.673 41.385 42.059 -0.002 0.000 0.899 264 L HN 0.172 nan 8.230 nan 0.000 0.433 265 F N -1.167 118.927 119.950 0.240 0.000 2.126 265 F HA -0.287 4.225 4.527 -0.026 0.000 0.299 265 F C 2.325 178.316 175.800 0.317 0.000 1.096 265 F CA 1.595 59.765 58.000 0.283 0.000 1.255 265 F CB -0.574 38.590 39.000 0.273 0.000 0.997 265 F HN -0.041 nan 8.300 nan 0.000 0.479 266 Y N -1.725 118.830 120.300 0.425 0.000 2.200 266 Y HA -0.242 4.293 4.550 -0.026 0.000 0.290 266 Y C 2.312 178.399 175.900 0.311 0.000 1.137 266 Y CA 1.461 59.745 58.100 0.306 0.000 1.163 266 Y CB -0.936 37.620 38.460 0.161 0.000 0.988 266 Y HN 0.022 nan 8.280 nan 0.000 0.518 267 F N -0.056 120.100 119.950 0.343 0.000 2.095 267 F HA -0.256 4.255 4.527 -0.026 0.000 0.298 267 F C 2.172 178.104 175.800 0.219 0.000 1.104 267 F CA 1.508 59.650 58.000 0.237 0.000 1.232 267 F CB -0.676 38.427 39.000 0.171 0.000 0.987 267 F HN -0.193 nan 8.300 nan 0.000 0.475 268 V N 0.364 120.463 119.914 0.308 0.000 2.307 268 V HA -0.276 3.828 4.120 -0.026 0.000 0.245 268 V C 2.741 179.053 176.094 0.364 0.000 1.045 268 V CA 1.589 64.024 62.300 0.224 0.000 1.024 268 V CB -1.660 30.238 31.823 0.124 0.000 0.651 268 V HN 0.480 nan 8.190 nan 0.000 0.449 269 A N 0.094 123.251 122.820 0.562 0.000 1.909 269 A HA -0.272 4.032 4.320 -0.026 0.000 0.221 269 A C 2.430 180.112 177.584 0.163 0.000 1.223 269 A CA 2.724 54.965 52.037 0.340 0.000 0.658 269 A CB -1.033 18.110 19.000 0.237 0.000 0.831 269 A HN 0.340 nan 8.150 nan 0.000 0.462 270 V N 0.657 120.631 119.914 0.101 0.000 2.295 270 V HA -0.271 3.834 4.120 -0.026 0.000 0.246 270 V C 2.482 178.566 176.094 -0.016 0.000 1.049 270 V CA 1.879 64.193 62.300 0.024 0.000 1.024 270 V CB -0.663 31.146 31.823 -0.023 0.000 0.648 270 V HN 0.561 nan 8.190 nan 0.000 0.447 271 I N -0.034 120.463 120.570 -0.122 0.000 2.118 271 I HA -0.259 3.895 4.170 -0.026 0.000 0.241 271 I C 2.632 178.765 176.117 0.026 0.000 1.070 271 I CA 1.922 63.165 61.300 -0.095 0.000 1.327 271 I CB -1.333 36.591 38.000 -0.126 0.000 1.034 271 I HN 0.442 nan 8.210 nan 0.000 0.405 272 E N 1.360 121.624 120.200 0.108 0.000 2.097 272 E HA -0.191 4.143 4.350 -0.026 0.000 0.196 272 E C 2.362 179.036 176.600 0.124 0.000 1.000 272 E CA 1.423 57.904 56.400 0.134 0.000 0.804 272 E CB -0.061 29.777 29.700 0.230 0.000 0.740 272 E HN 0.293 nan 8.360 nan 0.000 0.454 273 V N 0.751 120.748 119.914 0.139 0.000 2.407 273 V HA -0.236 3.868 4.120 -0.026 0.000 0.248 273 V C 2.429 178.621 176.094 0.163 0.000 1.055 273 V CA 2.118 64.517 62.300 0.165 0.000 1.049 273 V CB -0.636 31.284 31.823 0.161 0.000 0.662 273 V HN 0.327 nan 8.190 nan 0.000 0.455 274 T N -0.490 114.138 114.554 0.124 0.000 2.737 274 T HA -0.146 4.189 4.350 -0.026 0.000 0.265 274 T C 1.934 176.652 174.700 0.030 0.000 1.038 274 T CA 1.607 63.743 62.100 0.060 0.000 1.144 274 T CB -0.183 68.711 68.868 0.044 0.000 0.866 274 T HN 0.267 nan 8.240 nan 0.000 0.434 275 V N 1.639 121.570 119.914 0.029 0.000 2.295 275 V HA -0.213 3.892 4.120 -0.026 0.000 0.246 275 V C 2.716 178.850 176.094 0.067 0.000 1.049 275 V CA 1.838 64.157 62.300 0.031 0.000 1.024 275 V CB -0.698 31.129 31.823 0.007 0.000 0.648 275 V HN 0.509 nan 8.190 nan 0.000 0.447 276 Q N -0.161 119.672 119.800 0.056 0.000 2.045 276 Q HA -0.347 3.977 4.340 -0.026 0.000 0.206 276 Q C 2.266 178.284 176.000 0.030 0.000 0.991 276 Q CA 2.768 58.599 55.803 0.047 0.000 0.851 276 Q CB -0.327 28.451 28.738 0.068 0.000 0.911 276 Q HN 0.861 nan 8.270 nan 0.000 0.418 277 H N -0.864 118.139 119.070 -0.111 0.000 2.321 277 H HA -0.202 4.339 4.556 -0.026 0.000 0.300 277 H C 1.857 177.091 175.328 -0.157 0.000 1.087 277 H CA 2.194 58.102 56.048 -0.234 0.000 1.319 277 H CB -0.686 28.642 29.762 -0.723 0.000 1.379 277 H HN 0.436 nan 8.280 nan 0.000 0.501 278 Y N 0.572 120.713 120.300 -0.265 0.000 2.081 278 Y HA -0.297 4.237 4.550 -0.026 0.000 0.280 278 Y C 2.335 178.102 175.900 -0.222 0.000 1.163 278 Y CA 2.172 60.122 58.100 -0.250 0.000 1.135 278 Y CB -0.382 38.011 38.460 -0.111 0.000 0.970 278 Y HN 0.236 nan 8.280 nan 0.000 0.498 279 L N 0.250 121.470 121.223 -0.004 0.000 2.017 279 L HA -0.261 4.064 4.340 -0.026 0.000 0.208 279 L C 2.572 179.348 176.870 -0.157 0.000 1.073 279 L CA 2.009 56.818 54.840 -0.053 0.000 0.745 279 L CB -0.710 41.357 42.059 0.013 0.000 0.894 279 L HN 0.194 nan 8.230 nan 0.000 0.432 280 K N 0.398 120.701 120.400 -0.162 0.000 2.059 280 K HA -0.210 4.095 4.320 -0.026 0.000 0.212 280 K C 1.894 178.353 176.600 -0.234 0.000 1.050 280 K CA 1.969 58.155 56.287 -0.168 0.000 0.927 280 K CB -0.260 32.161 32.500 -0.132 0.000 0.714 280 K HN 0.072 nan 8.250 nan 0.000 0.447 281 V N 1.272 120.957 119.914 -0.383 0.000 2.720 281 V HA -0.162 3.942 4.120 -0.026 0.000 0.256 281 V C 1.848 177.768 176.094 -0.291 0.000 1.082 281 V CA 1.958 64.042 62.300 -0.360 0.000 1.101 281 V CB -0.461 31.070 31.823 -0.488 0.000 0.693 281 V HN 0.444 nan 8.190 nan 0.000 0.479 282 E N -0.618 119.394 120.200 -0.313 0.000 2.437 282 E HA 0.137 4.472 4.350 -0.026 0.000 0.195 282 E C 0.613 177.118 176.600 -0.159 0.000 1.029 282 E CA 0.132 56.374 56.400 -0.263 0.000 0.948 282 E CB 0.172 29.669 29.700 -0.338 0.000 1.082 282 E HN 0.420 nan 8.360 nan 0.000 0.456 283 S N 1.042 116.658 115.700 -0.140 0.000 3.641 283 S HA -0.205 4.249 4.470 -0.026 0.000 0.346 283 S C -0.270 174.286 174.600 -0.073 0.000 1.074 283 S CA 1.209 59.353 58.200 -0.093 0.000 1.026 283 S CB -1.091 62.064 63.200 -0.075 0.000 0.908 283 S HN 0.658 nan 8.310 nan 0.000 0.479 284 Q N -2.143 117.611 119.800 -0.076 0.000 3.064 284 Q HA 0.396 4.720 4.340 -0.026 0.000 0.258 284 Q C -2.806 173.168 176.000 -0.044 0.000 0.972 284 Q CA -1.909 53.864 55.803 -0.050 0.000 0.761 284 Q CB 1.286 30.002 28.738 -0.037 0.000 1.281 284 Q HN 0.141 nan 8.270 nan 0.000 0.455 285 P HA -0.115 nan 4.420 nan 0.000 0.220 285 P C 1.172 178.457 177.300 -0.025 0.000 1.148 285 P CA 1.633 64.713 63.100 -0.032 0.000 0.803 285 P CB 0.299 31.983 31.700 -0.027 0.000 0.782 286 A N -0.007 122.798 122.820 -0.024 0.000 1.929 286 A HA -0.150 4.154 4.320 -0.026 0.000 0.216 286 A C 2.221 179.791 177.584 -0.024 0.000 1.176 286 A CA 1.028 53.051 52.037 -0.022 0.000 0.628 286 A CB -0.721 18.267 19.000 -0.020 0.000 0.816 286 A HN 0.049 nan 8.150 nan 0.000 0.444 287 R N -0.265 120.222 120.500 -0.022 0.000 2.070 287 R HA -0.085 4.240 4.340 -0.026 0.000 0.233 287 R C 2.548 178.834 176.300 -0.023 0.000 1.137 287 R CA 1.250 57.338 56.100 -0.021 0.000 0.945 287 R CB -0.798 29.495 30.300 -0.012 0.000 0.845 287 R HN 0.475 nan 8.270 nan 0.000 0.430 288 A N 1.955 124.764 122.820 -0.019 0.000 1.881 288 A HA -0.265 4.039 4.320 -0.026 0.000 0.219 288 A C 2.505 180.071 177.584 -0.030 0.000 1.215 288 A CA 2.405 54.431 52.037 -0.017 0.000 0.648 288 A CB -0.984 18.007 19.000 -0.015 0.000 0.832 288 A HN 0.448 nan 8.150 nan 0.000 0.455 289 A N -0.323 122.478 122.820 -0.032 0.000 1.948 289 A HA -0.146 4.158 4.320 -0.026 0.000 0.220 289 A C 2.463 180.009 177.584 -0.063 0.000 1.177 289 A CA 2.792 54.803 52.037 -0.042 0.000 0.636 289 A CB -0.863 18.118 19.000 -0.032 0.000 0.815 289 A HN 1.190 nan 8.150 nan 0.000 0.449 290 S N -0.948 114.718 115.700 -0.056 0.000 2.470 290 S HA 0.107 4.562 4.470 -0.026 0.000 0.222 290 S C 1.757 176.306 174.600 -0.085 0.000 1.024 290 S CA 0.671 58.831 58.200 -0.068 0.000 0.931 290 S CB -0.580 62.589 63.200 -0.052 0.000 0.791 290 S HN 0.428 nan 8.310 nan 0.000 0.513 291 I N 2.658 123.184 120.570 -0.073 0.000 2.163 291 I HA -0.194 3.961 4.170 -0.026 0.000 0.243 291 I C 2.704 178.736 176.117 -0.142 0.000 1.085 291 I CA 1.723 62.972 61.300 -0.085 0.000 1.347 291 I CB -0.966 37.004 38.000 -0.050 0.000 1.044 291 I HN 0.337 nan 8.210 nan 0.000 0.408 292 T N 0.086 114.558 114.554 -0.135 0.000 2.746 292 T HA -0.182 4.153 4.350 -0.026 0.000 0.267 292 T C 2.025 176.533 174.700 -0.320 0.000 1.039 292 T CA 1.198 63.175 62.100 -0.206 0.000 1.142 292 T CB -0.321 68.472 68.868 -0.125 0.000 0.866 292 T HN 0.291 nan 8.240 nan 0.000 0.444 293 R N 0.800 121.158 120.500 -0.237 0.000 2.096 293 R HA 0.060 4.385 4.340 -0.026 0.000 0.235 293 R C 2.891 179.043 176.300 -0.247 0.000 1.127 293 R CA 1.153 57.105 56.100 -0.246 0.000 0.968 293 R CB -0.511 29.699 30.300 -0.149 0.000 0.861 293 R HN 0.415 nan 8.270 nan 0.000 0.440 294 A N 0.638 123.335 122.820 -0.206 0.000 1.865 294 A HA -0.198 4.106 4.320 -0.026 0.000 0.217 294 A C 2.202 179.626 177.584 -0.268 0.000 1.191 294 A CA 2.029 53.954 52.037 -0.188 0.000 0.623 294 A CB -0.695 18.221 19.000 -0.141 0.000 0.826 294 A HN 0.275 nan 8.150 nan 0.000 0.444 295 S N -0.209 115.258 115.700 -0.389 0.000 2.387 295 S HA -0.236 4.218 4.470 -0.026 0.000 0.230 295 S C 1.944 176.079 174.600 -0.775 0.000 1.035 295 S CA 1.652 59.489 58.200 -0.604 0.000 1.014 295 S CB -0.418 62.097 63.200 -1.141 0.000 0.836 295 S HN 0.619 nan 8.310 nan 0.000 0.466 296 R N 0.335 120.383 120.500 -0.753 0.000 2.139 296 R HA -0.080 4.245 4.340 -0.026 0.000 0.243 296 R C 1.886 178.063 176.300 -0.205 0.000 1.145 296 R CA 1.516 57.271 56.100 -0.575 0.000 0.976 296 R CB -0.410 29.438 30.300 -0.753 0.000 0.866 296 R HN 0.436 nan 8.270 nan 0.000 0.449 297 I N -0.664 119.797 120.570 -0.183 0.000 2.729 297 I HA -0.006 4.149 4.170 -0.026 0.000 0.256 297 I C 2.452 178.515 176.117 -0.090 0.000 1.115 297 I CA 0.529 61.781 61.300 -0.081 0.000 1.446 297 I CB -0.254 37.712 38.000 -0.057 0.000 1.176 297 I HN 0.084 nan 8.210 nan 0.000 0.446 298 A N 1.303 124.048 122.820 -0.124 0.000 1.859 298 A HA -0.261 4.044 4.320 -0.026 0.000 0.217 298 A C 2.169 179.673 177.584 -0.134 0.000 1.198 298 A CA 1.824 53.785 52.037 -0.127 0.000 0.629 298 A CB -1.297 17.602 19.000 -0.168 0.000 0.830 298 A HN 0.314 nan 8.150 nan 0.000 0.446 299 F N 0.403 120.136 119.950 -0.363 0.000 2.027 299 F HA -0.189 4.323 4.527 -0.026 0.000 0.297 299 F C 0.009 175.583 175.800 -0.377 0.000 1.129 299 F CA 2.626 60.382 58.000 -0.408 0.000 1.195 299 F CB -1.454 37.039 39.000 -0.845 0.000 0.960 299 F HN 0.220 nan 8.300 nan 0.000 0.485 300 P HA -0.135 nan 4.420 nan 0.000 0.215 300 P C 1.957 179.344 177.300 0.145 0.000 1.157 300 P CA 1.449 64.521 63.100 -0.045 0.000 0.868 300 P CB -0.160 31.559 31.700 0.031 0.000 0.788 301 V N -0.106 119.849 119.914 0.069 0.000 2.252 301 V HA -0.219 3.885 4.120 -0.026 0.000 0.249 301 V C 2.543 178.705 176.094 0.114 0.000 1.056 301 V CA 2.003 64.350 62.300 0.078 0.000 1.022 301 V CB -1.221 30.616 31.823 0.025 0.000 0.641 301 V HN -0.054 nan 8.190 nan 0.000 0.445 302 V N -0.962 119.022 119.914 0.116 0.000 2.515 302 V HA -0.239 3.865 4.120 -0.026 0.000 0.250 302 V C 2.063 178.371 176.094 0.357 0.000 1.058 302 V CA 2.107 64.501 62.300 0.157 0.000 1.064 302 V CB -0.805 31.048 31.823 0.049 0.000 0.675 302 V HN 0.575 nan 8.190 nan 0.000 0.461 303 F N 0.383 120.522 119.950 0.315 0.000 2.134 303 F HA -0.216 4.295 4.527 -0.026 0.000 0.299 303 F C 2.092 177.985 175.800 0.155 0.000 1.097 303 F CA 1.926 60.043 58.000 0.194 0.000 1.264 303 F CB -0.002 39.039 39.000 0.068 0.000 1.001 303 F HN 0.157 nan 8.300 nan 0.000 0.479 304 L N 0.108 121.426 121.223 0.159 0.000 2.044 304 L HA -0.126 4.199 4.340 -0.026 0.000 0.205 304 L C 2.072 178.949 176.870 0.011 0.000 1.075 304 L CA 1.552 56.426 54.840 0.058 0.000 0.747 304 L CB -0.767 41.373 42.059 0.136 0.000 0.903 304 L HN 0.168 nan 8.230 nan 0.000 0.435 305 L N -0.305 120.948 121.223 0.050 0.000 2.012 305 L HA -0.224 4.100 4.340 -0.026 0.000 0.210 305 L C 2.693 179.585 176.870 0.037 0.000 1.073 305 L CA 1.529 56.391 54.840 0.038 0.000 0.748 305 L CB -1.106 40.977 42.059 0.041 0.000 0.891 305 L HN 0.439 nan 8.230 nan 0.000 0.431 306 A N -0.006 122.844 122.820 0.051 0.000 1.972 306 A HA -0.231 4.074 4.320 -0.026 0.000 0.219 306 A C 1.959 179.555 177.584 0.019 0.000 1.169 306 A CA 2.121 54.201 52.037 0.071 0.000 0.635 306 A CB -0.670 18.425 19.000 0.158 0.000 0.810 306 A HN 0.473 nan 8.150 nan 0.000 0.446 307 N N -0.387 118.247 118.700 -0.110 0.000 2.171 307 N HA -0.003 4.721 4.740 -0.026 0.000 0.184 307 N C 1.532 177.075 175.510 0.055 0.000 1.021 307 N CA 1.281 54.275 53.050 -0.093 0.000 0.854 307 N CB -0.272 38.055 38.487 -0.267 0.000 0.994 307 N HN 0.504 nan 8.380 nan 0.000 0.426 308 I N 0.807 121.405 120.570 0.046 0.000 2.127 308 I HA -0.271 3.883 4.170 -0.026 0.000 0.241 308 I C 1.795 178.007 176.117 0.158 0.000 1.075 308 I CA 1.009 62.362 61.300 0.088 0.000 1.334 308 I CB -0.292 37.734 38.000 0.045 0.000 1.040 308 I HN 0.158 nan 8.210 nan 0.000 0.405 309 I N 0.370 121.021 120.570 0.135 0.000 2.145 309 I HA -0.375 3.779 4.170 -0.026 0.000 0.244 309 I C 2.532 178.833 176.117 0.307 0.000 1.075 309 I CA 1.696 63.114 61.300 0.197 0.000 1.332 309 I CB -0.506 37.581 38.000 0.145 0.000 1.033 309 I HN 0.258 nan 8.210 nan 0.000 0.410 310 L N 0.423 121.822 121.223 0.293 0.000 1.994 310 L HA -0.230 4.095 4.340 -0.026 0.000 0.208 310 L C 2.921 180.085 176.870 0.491 0.000 1.071 310 L CA 1.558 56.649 54.840 0.417 0.000 0.745 310 L CB -0.708 41.576 42.059 0.375 0.000 0.892 310 L HN 0.284 nan 8.230 nan 0.000 0.431 311 A N -0.320 122.745 122.820 0.409 0.000 1.908 311 A HA -0.301 4.004 4.320 -0.026 0.000 0.218 311 A C 2.155 179.942 177.584 0.338 0.000 1.181 311 A CA 1.778 54.028 52.037 0.355 0.000 0.627 311 A CB -0.895 18.221 19.000 0.193 0.000 0.818 311 A HN 0.436 nan 8.150 nan 0.000 0.445 312 F N 0.553 120.604 119.950 0.168 0.000 2.051 312 F HA -0.155 4.357 4.527 -0.026 0.000 0.296 312 F C 1.969 177.829 175.800 0.101 0.000 1.122 312 F CA 1.936 60.004 58.000 0.113 0.000 1.201 312 F CB -0.247 38.797 39.000 0.073 0.000 0.978 312 F HN 0.138 nan 8.300 nan 0.000 0.472 313 L N -1.077 120.222 121.223 0.126 0.000 2.127 313 L HA -0.236 4.089 4.340 -0.026 0.000 0.211 313 L C 2.111 178.828 176.870 -0.256 0.000 1.089 313 L CA 1.331 56.119 54.840 -0.087 0.000 0.757 313 L CB -0.691 41.388 42.059 0.033 0.000 0.899 313 L HN 0.189 nan 8.230 nan 0.000 0.434 314 F N -2.104 117.718 119.950 -0.213 0.000 2.714 314 F HA 0.154 4.666 4.527 -0.026 0.000 0.294 314 F C 0.798 176.125 175.800 -0.788 0.000 1.120 314 F CA -0.017 57.685 58.000 -0.495 0.000 1.398 314 F CB 0.414 39.027 39.000 -0.646 0.000 1.120 314 F HN -0.171 nan 8.300 nan 0.000 0.589 315 F N 0.000 119.877 119.950 -0.122 0.000 2.286 315 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 315 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 315 F CB 0.000 38.873 39.000 -0.211 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574