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_E 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 0.000 176.180 176.094 0.143 0.000 1.182 5 V CA 0.000 62.381 62.300 0.134 0.000 1.235 5 V CB 0.000 31.921 31.823 0.163 0.000 1.184 6 S N 3.991 119.731 115.700 0.065 0.000 2.611 6 S HA 0.873 5.342 4.470 -0.001 0.000 0.268 6 S C -3.345 170.939 174.600 -0.527 0.000 1.156 6 S CA -1.070 57.099 58.200 -0.052 0.000 0.817 6 S CB 1.801 64.974 63.200 -0.045 0.000 1.122 6 S HN 0.896 nan 8.310 nan 0.000 0.466 7 P HA 0.258 nan 4.420 nan 0.000 0.267 7 P C -2.671 174.147 177.300 -0.804 0.000 1.200 7 P CA -0.711 61.508 63.100 -1.468 0.000 0.772 7 P CB -0.992 30.183 31.700 -0.874 0.000 0.855 8 P HA 0.249 nan 4.420 nan 0.000 0.276 8 P C -2.498 174.655 177.300 -0.246 0.000 1.235 8 P CA -1.616 61.289 63.100 -0.325 0.000 0.772 8 P CB -0.418 31.181 31.700 -0.168 0.000 0.871 9 P HA 0.372 nan 4.420 nan 0.000 0.281 9 P C -2.583 174.668 177.300 -0.082 0.000 1.249 9 P CA -2.304 60.723 63.100 -0.122 0.000 0.810 9 P CB -0.862 30.780 31.700 -0.096 0.000 1.008 10 P HA 0.142 nan 4.420 nan 0.000 0.271 10 P C 1.084 178.364 177.300 -0.034 0.000 1.216 10 P CA -0.169 62.904 63.100 -0.046 0.000 0.771 10 P CB 0.262 31.936 31.700 -0.043 0.000 0.864 11 I N 1.151 121.707 120.570 -0.024 0.000 2.090 11 I HA -0.180 3.989 4.170 -0.001 0.000 0.236 11 I C 1.578 177.685 176.117 -0.018 0.000 1.064 11 I CA 1.406 62.695 61.300 -0.019 0.000 1.324 11 I CB -1.322 36.670 38.000 -0.013 0.000 1.044 11 I HN 0.253 nan 8.210 nan 0.000 0.399 12 A N 0.689 123.500 122.820 -0.016 0.000 3.951 12 A HA 0.034 4.353 4.320 -0.001 0.000 0.167 12 A C 0.829 178.402 177.584 -0.019 0.000 1.664 12 A CA 1.242 53.270 52.037 -0.015 0.000 1.093 12 A CB -0.678 18.315 19.000 -0.012 0.000 1.149 12 A HN 0.529 nan 8.150 nan 0.000 0.424 13 D N -0.790 119.599 120.400 -0.018 0.000 2.895 13 D HA 0.311 4.950 4.640 -0.001 0.000 0.350 13 D C -0.915 175.373 176.300 -0.020 0.000 1.389 13 D CA -0.252 53.734 54.000 -0.022 0.000 0.812 13 D CB -0.223 40.565 40.800 -0.021 0.000 1.164 13 D HN 0.401 nan 8.370 nan 0.000 0.455 14 E N 0.282 120.472 120.200 -0.017 0.000 2.374 14 E HA 0.402 4.751 4.350 -0.001 0.000 0.260 14 E C -2.139 174.450 176.600 -0.017 0.000 1.101 14 E CA -1.863 54.530 56.400 -0.013 0.000 0.907 14 E CB -0.386 29.311 29.700 -0.005 0.000 1.014 14 E HN 0.109 nan 8.360 nan 0.000 0.427 15 P HA 0.082 nan 4.420 nan 0.000 0.274 15 P C -0.809 176.489 177.300 -0.002 0.000 1.237 15 P CA -0.659 62.432 63.100 -0.014 0.000 0.793 15 P CB 0.549 32.243 31.700 -0.010 0.000 0.977 16 L N 1.693 122.914 121.223 -0.004 0.000 2.319 16 L HA 0.271 4.611 4.340 -0.001 0.000 0.280 16 L C -0.022 176.882 176.870 0.058 0.000 1.099 16 L CA 0.588 55.445 54.840 0.029 0.000 0.828 16 L CB 0.115 42.181 42.059 0.011 0.000 1.150 16 L HN 0.265 nan 8.230 nan 0.000 0.442 17 T N 5.206 119.813 114.554 0.089 0.000 2.728 17 T HA 0.416 4.765 4.350 -0.001 0.000 0.296 17 T C -0.434 174.358 174.700 0.153 0.000 0.940 17 T CA -0.267 61.891 62.100 0.096 0.000 1.013 17 T CB 0.491 69.409 68.868 0.083 0.000 0.912 17 T HN 0.381 nan 8.240 nan 0.000 0.484 18 V N 6.519 126.505 119.914 0.120 0.000 2.347 18 V HA 0.318 4.437 4.120 -0.001 0.000 0.280 18 V C 0.436 176.616 176.094 0.144 0.000 1.021 18 V CA -1.125 61.270 62.300 0.158 0.000 0.847 18 V CB 1.021 32.867 31.823 0.039 0.000 0.990 18 V HN 0.780 nan 8.190 nan 0.000 0.444 19 N N 3.369 122.180 118.700 0.185 0.000 2.514 19 N HA 0.446 5.185 4.740 -0.001 0.000 0.277 19 N C 0.053 175.671 175.510 0.180 0.000 1.126 19 N CA -0.052 53.093 53.050 0.159 0.000 0.978 19 N CB 2.046 40.618 38.487 0.142 0.000 1.106 19 N HN 0.815 nan 8.380 nan 0.000 0.461 20 T N -1.735 112.930 114.554 0.185 0.000 2.906 20 T HA 0.793 5.143 4.350 -0.001 0.000 0.295 20 T C 0.012 174.883 174.700 0.286 0.000 1.061 20 T CA -0.944 61.288 62.100 0.219 0.000 1.000 20 T CB 2.155 71.158 68.868 0.226 0.000 1.103 20 T HN 0.451 nan 8.240 nan 0.000 0.486 21 G N 0.688 109.665 108.800 0.294 0.000 2.690 21 G HA2 0.687 4.647 3.960 -0.001 0.000 0.293 21 G HA3 0.687 4.647 3.960 -0.001 0.000 0.293 21 G C -1.608 173.479 174.900 0.312 0.000 1.399 21 G CA -1.004 44.316 45.100 0.367 0.000 0.890 21 G HN 0.914 nan 8.290 nan 0.000 0.485 22 I N 0.457 121.241 120.570 0.357 0.000 2.498 22 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 22 I C -1.636 174.821 176.117 0.567 0.000 1.032 22 I CA -0.856 60.680 61.300 0.393 0.000 1.073 22 I CB 2.523 40.640 38.000 0.196 0.000 1.251 22 I HN 0.532 nan 8.210 nan 0.000 0.426 23 Y N 6.901 127.414 120.300 0.356 0.000 2.363 23 Y HA 0.506 5.055 4.550 -0.001 0.000 0.325 23 Y C -0.914 175.031 175.900 0.074 0.000 0.984 23 Y CA -0.665 57.601 58.100 0.277 0.000 1.248 23 Y CB 1.113 39.774 38.460 0.335 0.000 1.116 23 Y HN 0.377 nan 8.280 nan 0.000 0.470 24 L N 7.592 128.541 121.223 -0.456 0.000 2.410 24 L HA 0.207 4.547 4.340 -0.001 0.000 0.273 24 L C 0.737 177.353 176.870 -0.423 0.000 1.144 24 L CA 0.354 54.921 54.840 -0.456 0.000 0.863 24 L CB 0.780 42.499 42.059 -0.567 0.000 1.140 24 L HN 0.782 nan 8.230 nan 0.000 0.463 25 I N 0.317 120.715 120.570 -0.286 0.000 3.172 25 I HA 0.130 4.299 4.170 -0.001 0.000 0.278 25 I C 0.466 176.498 176.117 -0.143 0.000 1.174 25 I CA 0.560 61.744 61.300 -0.194 0.000 1.445 25 I CB 0.338 38.196 38.000 -0.237 0.000 1.175 25 I HN 0.572 nan 8.210 nan 0.000 0.447 26 E N 0.120 120.236 120.200 -0.139 0.000 2.314 26 E HA 0.406 4.756 4.350 -0.001 0.000 0.272 26 E C -1.718 174.885 176.600 0.005 0.000 0.884 26 E CA -0.417 55.954 56.400 -0.050 0.000 0.753 26 E CB 2.795 32.476 29.700 -0.032 0.000 1.213 26 E HN -0.048 nan 8.360 nan 0.000 0.432 27 C N 3.295 122.597 119.300 0.004 0.000 2.364 27 C HA 0.731 5.190 4.460 -0.001 0.000 0.324 27 C C -1.018 174.016 174.990 0.074 0.000 1.234 27 C CA -0.692 58.326 59.018 -0.000 0.000 1.417 27 C CB -0.572 27.073 27.740 -0.159 0.000 2.101 27 C HN 0.683 nan 8.230 nan 0.000 0.466 28 Y N -0.661 119.543 120.300 -0.160 0.000 2.715 28 Y HA 0.713 5.263 4.550 -0.001 0.000 0.331 28 Y C 0.380 176.249 175.900 -0.052 0.000 1.197 28 Y CA -1.746 56.257 58.100 -0.162 0.000 1.079 28 Y CB -0.104 38.266 38.460 -0.150 0.000 1.298 28 Y HN 0.530 nan 8.280 nan 0.000 0.477 29 S N 0.172 115.917 115.700 0.076 0.000 3.550 29 S HA -0.227 4.242 4.470 -0.001 0.000 0.372 29 S C -0.380 174.234 174.600 0.022 0.000 0.966 29 S CA 0.641 58.863 58.200 0.036 0.000 1.229 29 S CB -1.542 61.643 63.200 -0.025 0.000 0.917 29 S HN 0.738 nan 8.310 nan 0.000 0.496 30 L N 2.106 123.356 121.223 0.046 0.000 2.485 30 L HA 0.143 4.482 4.340 -0.001 0.000 0.279 30 L C 0.310 177.274 176.870 0.157 0.000 1.124 30 L CA 0.075 54.940 54.840 0.042 0.000 0.888 30 L CB 0.354 42.306 42.059 -0.177 0.000 1.217 30 L HN 0.203 nan 8.230 nan 0.000 0.464 31 D N 4.256 124.739 120.400 0.139 0.000 2.428 31 D HA 0.031 4.671 4.640 -0.001 0.000 0.221 31 D C 0.661 177.089 176.300 0.213 0.000 1.123 31 D CA -0.273 53.822 54.000 0.160 0.000 0.869 31 D CB 0.998 41.856 40.800 0.097 0.000 1.032 31 D HN 0.553 nan 8.370 nan 0.000 0.506 32 D N 3.149 123.728 120.400 0.298 0.000 2.104 32 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 32 D C 1.510 177.966 176.300 0.260 0.000 0.994 32 D CA 1.122 55.369 54.000 0.413 0.000 0.830 32 D CB 0.441 41.525 40.800 0.473 0.000 0.959 32 D HN 0.473 nan 8.370 nan 0.000 0.452 33 K N 0.512 120.976 120.400 0.107 0.000 1.991 33 K HA -0.096 4.223 4.320 -0.001 0.000 0.212 33 K C 2.084 178.715 176.600 0.051 0.000 1.049 33 K CA 1.336 57.632 56.287 0.015 0.000 0.932 33 K CB -0.124 32.377 32.500 0.000 0.000 0.717 33 K HN 0.002 nan 8.250 nan 0.000 0.441 34 A N 0.655 123.518 122.820 0.071 0.000 2.121 34 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 34 A C 0.225 177.864 177.584 0.093 0.000 1.154 34 A CA 0.979 53.054 52.037 0.063 0.000 0.679 34 A CB -0.276 18.750 19.000 0.043 0.000 0.795 34 A HN 0.508 nan 8.150 nan 0.000 0.458 35 E N -0.378 119.913 120.200 0.151 0.000 2.320 35 E HA -0.164 4.186 4.350 -0.001 0.000 0.234 35 E C 0.086 176.764 176.600 0.131 0.000 1.183 35 E CA 0.654 57.161 56.400 0.179 0.000 0.713 35 E CB -1.776 28.039 29.700 0.192 0.000 1.226 35 E HN 0.841 nan 8.360 nan 0.000 0.382 36 T N -2.100 112.518 114.554 0.106 0.000 2.901 36 T HA 0.801 5.150 4.350 -0.001 0.000 0.293 36 T C -0.474 174.286 174.700 0.101 0.000 1.084 36 T CA -0.786 61.349 62.100 0.057 0.000 1.008 36 T CB 1.766 70.614 68.868 -0.034 0.000 1.170 36 T HN 0.342 nan 8.240 nan 0.000 0.509 37 F N -1.339 118.521 119.950 -0.150 0.000 2.645 37 F HA 0.828 5.354 4.527 -0.001 0.000 0.310 37 F C -1.229 174.382 175.800 -0.315 0.000 1.102 37 F CA -1.300 56.559 58.000 -0.235 0.000 0.952 37 F CB 1.626 40.467 39.000 -0.265 0.000 1.326 37 F HN 0.629 nan 8.300 nan 0.000 0.456 38 K N 1.964 122.069 120.400 -0.491 0.000 2.156 38 K HA 0.773 5.092 4.320 -0.001 0.000 0.254 38 K C -1.633 174.568 176.600 -0.665 0.000 0.950 38 K CA -1.236 54.586 56.287 -0.774 0.000 0.849 38 K CB 2.697 34.481 32.500 -1.193 0.000 1.100 38 K HN 0.634 nan 8.250 nan 0.000 0.434 39 V N 2.032 121.651 119.914 -0.491 0.000 2.925 39 V HA 0.417 4.536 4.120 -0.001 0.000 0.311 39 V C -1.592 174.338 176.094 -0.273 0.000 1.104 39 V CA -0.709 61.425 62.300 -0.276 0.000 0.954 39 V CB 2.189 33.889 31.823 -0.204 0.000 1.022 39 V HN 0.816 nan 8.190 nan 0.000 0.427 40 N N 3.577 122.131 118.700 -0.245 0.000 2.352 40 N HA 0.847 5.586 4.740 -0.001 0.000 0.291 40 N C -1.081 174.133 175.510 -0.493 0.000 1.040 40 N CA 0.255 53.085 53.050 -0.366 0.000 0.864 40 N CB 2.149 40.554 38.487 -0.135 0.000 1.440 40 N HN 1.091 nan 8.380 nan 0.000 0.483 41 A N 2.178 124.532 122.820 -0.778 0.000 2.612 41 A HA 0.613 4.933 4.320 -0.001 0.000 0.293 41 A C -1.662 175.728 177.584 -0.324 0.000 1.075 41 A CA -0.574 51.129 52.037 -0.557 0.000 0.680 41 A CB 0.635 19.375 19.000 -0.432 0.000 1.279 41 A HN 0.390 nan 8.150 nan 0.000 0.411 42 F N 0.428 120.449 119.950 0.118 0.000 2.412 42 F HA 0.534 5.061 4.527 -0.001 0.000 0.348 42 F C 0.226 176.264 175.800 0.396 0.000 1.102 42 F CA -0.462 57.682 58.000 0.239 0.000 1.196 42 F CB 1.482 40.613 39.000 0.218 0.000 1.144 42 F HN 0.433 nan 8.300 nan 0.000 0.541 43 L N 3.938 125.566 121.223 0.676 0.000 2.305 43 L HA 0.586 4.925 4.340 -0.001 0.000 0.284 43 L C -0.314 176.798 176.870 0.403 0.000 1.013 43 L CA -0.205 54.945 54.840 0.516 0.000 0.819 43 L CB 1.316 43.626 42.059 0.419 0.000 1.227 43 L HN 0.542 nan 8.230 nan 0.000 0.417 44 S N 6.111 122.007 115.700 0.326 0.000 2.482 44 S HA 0.832 5.302 4.470 -0.001 0.000 0.303 44 S C -0.929 173.848 174.600 0.295 0.000 1.091 44 S CA -0.749 57.627 58.200 0.293 0.000 1.057 44 S CB 1.068 64.385 63.200 0.196 0.000 1.031 44 S HN 0.640 nan 8.310 nan 0.000 0.485 45 L N 2.478 123.932 121.223 0.384 0.000 2.386 45 L HA 0.716 5.055 4.340 -0.001 0.000 0.271 45 L C -0.223 176.909 176.870 0.436 0.000 0.993 45 L CA -0.619 54.441 54.840 0.367 0.000 0.819 45 L CB 2.223 44.434 42.059 0.253 0.000 1.294 45 L HN 0.756 nan 8.230 nan 0.000 0.414 46 S N 2.062 118.005 115.700 0.404 0.000 2.547 46 S HA 0.831 5.300 4.470 -0.001 0.000 0.281 46 S C -1.878 172.972 174.600 0.417 0.000 1.118 46 S CA -0.452 57.899 58.200 0.252 0.000 0.947 46 S CB 1.292 64.554 63.200 0.103 0.000 1.053 46 S HN 0.576 nan 8.310 nan 0.000 0.482 47 W N 2.611 123.956 121.300 0.075 0.000 3.153 47 W HA 0.652 5.311 4.660 -0.001 0.000 0.316 47 W C -1.730 174.835 176.519 0.075 0.000 1.255 47 W CA -0.976 56.417 57.345 0.080 0.000 1.192 47 W CB 0.387 29.918 29.460 0.118 0.000 1.400 47 W HN 0.575 nan 8.180 nan 0.000 0.568 48 K N 2.220 122.711 120.400 0.152 0.000 2.276 48 K HA 0.278 4.597 4.320 -0.001 0.000 0.285 48 K C -1.083 175.612 176.600 0.159 0.000 1.062 48 K CA 0.033 56.352 56.287 0.055 0.000 0.918 48 K CB 0.705 33.242 32.500 0.061 0.000 1.055 48 K HN 0.438 nan 8.250 nan 0.000 0.477 49 D N 3.850 124.292 120.400 0.069 0.000 2.454 49 D HA 0.226 4.865 4.640 -0.001 0.000 0.247 49 D C 0.355 176.681 176.300 0.044 0.000 1.129 49 D CA -0.348 53.724 54.000 0.120 0.000 0.877 49 D CB 0.747 41.681 40.800 0.224 0.000 1.082 49 D HN 0.565 nan 8.370 nan 0.000 0.537 50 R N 1.957 122.473 120.500 0.026 0.000 2.120 50 R HA 0.008 4.348 4.340 -0.001 0.000 0.234 50 R C 1.707 178.022 176.300 0.024 0.000 1.123 50 R CA 0.853 56.961 56.100 0.014 0.000 0.975 50 R CB 0.228 30.529 30.300 0.001 0.000 0.866 50 R HN 0.368 nan 8.270 nan 0.000 0.446 51 R N 0.045 120.559 120.500 0.023 0.000 2.316 51 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 51 R C 1.430 177.765 176.300 0.058 0.000 1.137 51 R CA 0.906 57.024 56.100 0.031 0.000 1.012 51 R CB -0.070 30.241 30.300 0.018 0.000 0.859 51 R HN 0.266 nan 8.270 nan 0.000 0.474 52 L N -0.575 120.687 121.223 0.065 0.000 2.664 52 L HA 0.274 4.614 4.340 -0.001 0.000 0.233 52 L C 0.735 177.726 176.870 0.202 0.000 1.113 52 L CA -0.549 54.356 54.840 0.108 0.000 0.896 52 L CB 0.254 42.332 42.059 0.032 0.000 1.163 52 L HN 0.033 nan 8.230 nan 0.000 0.497 53 A N 1.079 123.976 122.820 0.129 0.000 2.466 53 A HA 0.410 4.729 4.320 -0.001 0.000 0.238 53 A C -0.362 177.329 177.584 0.178 0.000 1.074 53 A CA 0.202 52.289 52.037 0.084 0.000 0.774 53 A CB -0.031 18.956 19.000 -0.021 0.000 1.015 53 A HN 0.291 nan 8.150 nan 0.000 0.498 54 F N -1.101 118.863 119.950 0.024 0.000 2.754 54 F HA 0.628 5.155 4.527 -0.000 0.000 0.320 54 F C -0.765 175.043 175.800 0.014 0.000 1.156 54 F CA -1.341 56.674 58.000 0.024 0.000 0.950 54 F CB 1.099 40.118 39.000 0.032 0.000 1.388 54 F HN 0.444 nan 8.300 nan 0.000 0.485 55 D N 1.979 122.491 120.400 0.187 0.000 2.198 55 D HA 0.333 4.972 4.640 -0.001 0.000 0.245 55 D C -1.964 174.427 176.300 0.151 0.000 1.079 55 D CA -2.193 51.847 54.000 0.068 0.000 0.854 55 D CB 2.397 43.245 40.800 0.079 0.000 1.148 55 D HN 0.284 nan 8.370 nan 0.000 0.456 56 P HA -0.069 nan 4.420 nan 0.000 0.217 56 P C 1.659 179.007 177.300 0.080 0.000 1.154 56 P CA 0.320 63.469 63.100 0.082 0.000 0.841 56 P CB 0.538 32.231 31.700 -0.011 0.000 0.790 57 V N 2.032 121.972 119.914 0.043 0.000 2.261 57 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 57 V C 2.945 179.064 176.094 0.042 0.000 1.047 57 V CA 2.761 65.082 62.300 0.034 0.000 1.015 57 V CB -1.387 30.447 31.823 0.018 0.000 0.642 57 V HN 0.167 nan 8.190 nan 0.000 0.446 58 R N 0.692 121.221 120.500 0.049 0.000 2.148 58 R HA 0.009 4.348 4.340 -0.001 0.000 0.223 58 R C 1.965 178.300 176.300 0.058 0.000 1.088 58 R CA 1.810 57.938 56.100 0.047 0.000 0.985 58 R CB -1.276 29.050 30.300 0.043 0.000 0.880 58 R HN 0.345 nan 8.270 nan 0.000 0.451 59 S N -0.270 115.488 115.700 0.097 0.000 2.481 59 S HA 0.160 4.629 4.470 -0.001 0.000 0.231 59 S C 1.585 176.216 174.600 0.051 0.000 0.996 59 S CA 0.900 59.155 58.200 0.093 0.000 0.942 59 S CB -0.259 63.065 63.200 0.205 0.000 0.768 59 S HN 0.783 nan 8.310 nan 0.000 0.520 60 G N 0.890 109.725 108.800 0.058 0.000 2.623 60 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.241 60 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.241 60 G C 0.486 175.410 174.900 0.039 0.000 1.114 60 G CA 0.749 45.870 45.100 0.036 0.000 0.682 60 G HN 1.112 nan 8.290 nan 0.000 0.524 61 V N -1.115 118.820 119.914 0.034 0.000 2.732 61 V HA 0.795 4.915 4.120 -0.001 0.000 0.297 61 V C 1.320 177.493 176.094 0.133 0.000 1.060 61 V CA 0.327 62.644 62.300 0.028 0.000 1.038 61 V CB 1.737 33.522 31.823 -0.063 0.000 1.003 61 V HN 0.374 nan 8.190 nan 0.000 0.481 62 R N 2.349 122.923 120.500 0.123 0.000 2.365 62 R HA 0.433 4.772 4.340 -0.001 0.000 0.223 62 R C -0.659 175.799 176.300 0.263 0.000 0.899 62 R CA 0.321 56.534 56.100 0.189 0.000 1.059 62 R CB 0.750 31.106 30.300 0.093 0.000 1.086 62 R HN 0.674 nan 8.270 nan 0.000 0.522 63 V N 0.926 120.951 119.914 0.186 0.000 3.012 63 V HA 0.325 4.444 4.120 -0.001 0.000 0.307 63 V C -1.155 174.933 176.094 -0.011 0.000 1.166 63 V CA -0.919 61.483 62.300 0.170 0.000 0.974 63 V CB 2.740 34.613 31.823 0.083 0.000 1.040 63 V HN -0.019 nan 8.190 nan 0.000 0.428 64 K N 0.829 121.202 120.400 -0.045 0.000 2.267 64 K HA 0.804 5.123 4.320 -0.001 0.000 0.246 64 K C -0.545 176.007 176.600 -0.080 0.000 0.954 64 K CA -0.247 55.923 56.287 -0.195 0.000 0.824 64 K CB 2.176 34.450 32.500 -0.376 0.000 1.167 64 K HN 0.778 nan 8.250 nan 0.000 0.431 65 T N 1.495 115.927 114.554 -0.204 0.000 2.940 65 T HA 0.605 4.954 4.350 -0.001 0.000 0.288 65 T C -1.445 173.081 174.700 -0.291 0.000 1.033 65 T CA -0.341 61.682 62.100 -0.129 0.000 1.033 65 T CB 0.417 69.210 68.868 -0.125 0.000 1.079 65 T HN 0.354 nan 8.240 nan 0.000 0.496 66 Y N 0.070 120.370 120.300 0.001 0.000 2.597 66 Y HA 0.362 4.912 4.550 -0.000 0.000 0.340 66 Y C 0.002 175.922 175.900 0.033 0.000 1.097 66 Y CA -1.181 56.934 58.100 0.024 0.000 1.037 66 Y CB 1.493 39.985 38.460 0.054 0.000 1.305 66 Y HN 0.421 nan 8.280 nan 0.000 0.463 67 E N 2.943 123.268 120.200 0.208 0.000 2.301 67 E HA 0.208 4.557 4.350 -0.001 0.000 0.275 67 E C -1.903 174.800 176.600 0.171 0.000 1.030 67 E CA -1.803 54.684 56.400 0.145 0.000 0.852 67 E CB 1.212 30.971 29.700 0.099 0.000 1.060 67 E HN 0.353 nan 8.360 nan 0.000 0.401 68 P HA -0.276 nan 4.420 nan 0.000 0.221 68 P C 1.000 178.374 177.300 0.124 0.000 1.160 68 P CA 1.749 64.943 63.100 0.158 0.000 0.933 68 P CB 0.224 32.006 31.700 0.137 0.000 0.793 69 E N -0.672 119.589 120.200 0.102 0.000 2.418 69 E HA -0.028 4.321 4.350 -0.001 0.000 0.197 69 E C 1.787 178.446 176.600 0.099 0.000 1.026 69 E CA 1.178 57.627 56.400 0.082 0.000 0.862 69 E CB -1.074 28.665 29.700 0.065 0.000 0.799 69 E HN 0.229 nan 8.360 nan 0.000 0.518 70 A N 1.837 124.738 122.820 0.135 0.000 2.066 70 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 70 A C 1.562 179.222 177.584 0.126 0.000 1.157 70 A CA 0.755 52.892 52.037 0.165 0.000 0.670 70 A CB -0.475 18.688 19.000 0.273 0.000 0.804 70 A HN 0.443 nan 8.150 nan 0.000 0.453 71 I N -7.507 113.119 120.570 0.093 0.000 2.969 71 I HA 0.630 4.799 4.170 -0.001 0.000 0.307 71 I C -0.580 175.642 176.117 0.174 0.000 1.149 71 I CA -1.454 59.889 61.300 0.071 0.000 1.008 71 I CB 1.246 39.192 38.000 -0.091 0.000 1.232 71 I HN 0.163 nan 8.210 nan 0.000 0.435 72 W N 5.442 126.762 121.300 0.034 0.000 2.264 72 W HA 0.570 5.229 4.660 -0.001 0.000 0.331 72 W C -1.187 175.348 176.519 0.027 0.000 1.364 72 W CA 0.202 57.554 57.345 0.012 0.000 1.253 72 W CB 0.486 29.940 29.460 -0.010 0.000 1.215 72 W HN 0.361 nan 8.180 nan 0.000 0.561 73 I N 9.014 129.095 120.570 -0.814 0.000 2.533 73 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 73 I C -1.819 173.282 176.117 -1.693 0.000 1.056 73 I CA -2.384 58.311 61.300 -1.009 0.000 1.057 73 I CB 2.137 39.850 38.000 -0.478 0.000 1.240 73 I HN 0.239 nan 8.210 nan 0.000 0.423 74 P HA 0.156 nan 4.420 nan 0.000 0.275 74 P C -0.908 175.887 177.300 -0.841 0.000 1.227 74 P CA -0.304 61.929 63.100 -1.445 0.000 0.781 74 P CB 0.595 31.651 31.700 -1.073 0.000 0.906 75 E N 2.288 122.140 120.200 -0.579 0.000 1.858 75 E HA 0.166 4.515 4.350 -0.001 0.000 0.267 75 E C -0.075 176.324 176.600 -0.335 0.000 1.215 75 E CA -0.296 55.868 56.400 -0.392 0.000 0.952 75 E CB -0.037 29.502 29.700 -0.267 0.000 1.058 75 E HN 0.280 nan 8.360 nan 0.000 0.407 76 I N 3.327 123.674 120.570 -0.371 0.000 2.396 76 I HA 0.286 4.456 4.170 -0.001 0.000 0.292 76 I C 0.593 176.495 176.117 -0.357 0.000 0.999 76 I CA -0.222 60.870 61.300 -0.347 0.000 1.310 76 I CB 0.906 38.675 38.000 -0.385 0.000 1.404 76 I HN 0.370 nan 8.210 nan 0.000 0.496 77 R N 4.329 124.635 120.500 -0.324 0.000 2.854 77 R HA 0.575 4.915 4.340 -0.001 0.000 0.271 77 R C -1.288 174.808 176.300 -0.341 0.000 0.994 77 R CA -0.780 55.143 56.100 -0.296 0.000 0.945 77 R CB 1.941 32.159 30.300 -0.137 0.000 1.194 77 R HN 0.184 nan 8.270 nan 0.000 0.476 78 F N 0.415 120.315 119.950 -0.083 0.000 2.396 78 F HA 0.138 4.664 4.527 -0.001 0.000 0.343 78 F C 1.500 177.315 175.800 0.024 0.000 1.104 78 F CA -0.435 57.544 58.000 -0.034 0.000 1.161 78 F CB 1.033 39.986 39.000 -0.079 0.000 1.146 78 F HN 0.222 nan 8.300 nan 0.000 0.522 79 V N 1.867 121.943 119.914 0.271 0.000 2.239 79 V HA -0.234 3.885 4.120 -0.001 0.000 0.242 79 V C 1.535 177.736 176.094 0.177 0.000 1.038 79 V CA 1.625 64.038 62.300 0.189 0.000 1.002 79 V CB -0.383 31.538 31.823 0.163 0.000 0.641 79 V HN 0.816 nan 8.190 nan 0.000 0.449 80 N N 1.781 120.622 118.700 0.235 0.000 2.802 80 N HA 0.086 4.825 4.740 -0.001 0.000 0.288 80 N C -0.263 175.284 175.510 0.061 0.000 1.268 80 N CA 0.095 53.241 53.050 0.160 0.000 1.035 80 N CB 0.050 38.681 38.487 0.241 0.000 1.353 80 N HN 0.460 nan 8.380 nan 0.000 0.522 81 V N -3.338 116.602 119.914 0.043 0.000 2.966 81 V HA 0.371 4.490 4.120 -0.001 0.000 0.317 81 V C 1.162 177.244 176.094 -0.019 0.000 1.070 81 V CA -0.810 61.469 62.300 -0.034 0.000 1.008 81 V CB 1.770 33.569 31.823 -0.040 0.000 1.070 81 V HN 0.025 nan 8.190 nan 0.000 0.457 82 E N 1.177 121.349 120.200 -0.048 0.000 2.028 82 E HA 0.005 4.354 4.350 -0.001 0.000 0.190 82 E C -0.034 176.559 176.600 -0.012 0.000 0.984 82 E CA 1.153 57.535 56.400 -0.030 0.000 0.800 82 E CB 0.028 29.701 29.700 -0.046 0.000 0.758 82 E HN 0.773 nan 8.360 nan 0.000 0.448 83 N N -0.559 118.132 118.700 -0.014 0.000 2.312 83 N HA 0.340 5.080 4.740 -0.001 0.000 0.296 83 N C -0.952 174.570 175.510 0.019 0.000 1.193 83 N CA -0.398 52.654 53.050 0.004 0.000 0.773 83 N CB 1.625 40.113 38.487 0.002 0.000 1.435 83 N HN 0.024 nan 8.380 nan 0.000 0.484 84 A N 1.126 123.964 122.820 0.030 0.000 2.598 84 A HA -0.027 4.292 4.320 -0.001 0.000 0.239 84 A C 0.757 178.378 177.584 0.062 0.000 1.032 84 A CA 0.186 52.252 52.037 0.049 0.000 0.760 84 A CB -0.316 18.704 19.000 0.033 0.000 0.946 84 A HN 0.703 nan 8.150 nan 0.000 0.512 85 R N 2.153 122.715 120.500 0.102 0.000 2.756 85 R HA 0.135 4.474 4.340 -0.001 0.000 0.264 85 R C -1.066 175.319 176.300 0.142 0.000 1.026 85 R CA -0.208 55.974 56.100 0.137 0.000 1.121 85 R CB 0.327 30.750 30.300 0.205 0.000 0.999 85 R HN 0.542 nan 8.270 nan 0.000 0.449 86 D N 0.938 121.435 120.400 0.161 0.000 2.316 86 D HA 0.358 4.997 4.640 -0.001 0.000 0.245 86 D C -0.965 175.455 176.300 0.201 0.000 1.171 86 D CA 0.213 54.299 54.000 0.143 0.000 0.856 86 D CB 1.492 42.356 40.800 0.107 0.000 1.090 86 D HN 0.657 nan 8.370 nan 0.000 0.476 87 A N 3.284 126.208 122.820 0.174 0.000 2.359 87 A HA 0.442 4.761 4.320 -0.001 0.000 0.303 87 A C -0.948 176.728 177.584 0.154 0.000 1.066 87 A CA -0.858 51.306 52.037 0.212 0.000 0.730 87 A CB 1.156 20.294 19.000 0.230 0.000 1.211 87 A HN 0.297 nan 8.150 nan 0.000 0.439 88 D N 1.932 122.421 120.400 0.148 0.000 2.329 88 D HA 0.357 4.997 4.640 -0.001 0.000 0.232 88 D C 0.040 176.396 176.300 0.094 0.000 1.088 88 D CA -0.032 54.032 54.000 0.106 0.000 0.835 88 D CB 1.820 42.673 40.800 0.090 0.000 1.078 88 D HN 0.218 nan 8.370 nan 0.000 0.495 89 V N 3.278 123.227 119.914 0.058 0.000 2.557 89 V HA -0.069 4.050 4.120 -0.001 0.000 0.301 89 V C 1.572 177.636 176.094 -0.051 0.000 1.026 89 V CA 0.242 62.514 62.300 -0.046 0.000 1.137 89 V CB 1.139 32.942 31.823 -0.034 0.000 0.917 89 V HN 0.411 nan 8.190 nan 0.000 0.484 90 V N 3.554 123.408 119.914 -0.099 0.000 2.500 90 V HA 0.120 4.240 4.120 -0.001 0.000 0.243 90 V C 0.508 176.546 176.094 -0.094 0.000 1.039 90 V CA 1.521 63.787 62.300 -0.055 0.000 1.053 90 V CB -0.001 31.799 31.823 -0.039 0.000 0.695 90 V HN 1.099 nan 8.190 nan 0.000 0.463 91 D N -1.897 118.405 120.400 -0.164 0.000 2.734 91 D HA 0.346 4.985 4.640 -0.001 0.000 0.224 91 D C -1.510 174.708 176.300 -0.137 0.000 1.222 91 D CA -0.380 53.546 54.000 -0.124 0.000 0.761 91 D CB 1.196 41.928 40.800 -0.113 0.000 1.569 91 D HN 0.055 nan 8.370 nan 0.000 0.477 92 I N 2.441 122.990 120.570 -0.035 0.000 2.468 92 I HA 0.348 4.517 4.170 -0.001 0.000 0.284 92 I C -0.571 175.587 176.117 0.069 0.000 1.038 92 I CA -0.620 60.703 61.300 0.039 0.000 1.083 92 I CB 1.888 39.975 38.000 0.145 0.000 1.223 92 I HN 0.223 nan 8.210 nan 0.000 0.443 93 S N 4.950 120.670 115.700 0.033 0.000 2.475 93 S HA 0.634 5.104 4.470 -0.001 0.000 0.298 93 S C -0.311 174.323 174.600 0.057 0.000 1.119 93 S CA -0.560 57.668 58.200 0.046 0.000 1.085 93 S CB 2.001 65.206 63.200 0.009 0.000 1.028 93 S HN 0.289 nan 8.310 nan 0.000 0.489 94 V N 3.422 123.420 119.914 0.141 0.000 2.448 94 V HA 0.552 4.671 4.120 -0.001 0.000 0.295 94 V C 0.310 176.564 176.094 0.268 0.000 1.025 94 V CA -0.776 61.623 62.300 0.165 0.000 0.859 94 V CB 1.525 33.512 31.823 0.274 0.000 0.988 94 V HN 0.960 nan 8.190 nan 0.000 0.431 95 S N 4.937 120.743 115.700 0.177 0.000 2.738 95 S HA 0.562 5.031 4.470 -0.001 0.000 0.284 95 S C -1.936 172.633 174.600 -0.052 0.000 1.146 95 S CA -1.471 56.828 58.200 0.166 0.000 0.997 95 S CB 1.699 64.916 63.200 0.029 0.000 1.081 95 S HN 0.445 nan 8.310 nan 0.000 0.553 96 P HA -0.112 nan 4.420 nan 0.000 0.215 96 P C 0.889 177.828 177.300 -0.601 0.000 1.153 96 P CA 1.421 63.763 63.100 -1.263 0.000 0.853 96 P CB -0.238 30.999 31.700 -0.773 0.000 0.788 97 D N -1.113 119.108 120.400 -0.299 0.000 2.352 97 D HA 0.004 4.643 4.640 -0.001 0.000 0.232 97 D C 1.118 177.356 176.300 -0.104 0.000 1.055 97 D CA 0.727 54.625 54.000 -0.169 0.000 0.891 97 D CB -0.974 39.757 40.800 -0.115 0.000 0.897 97 D HN 0.246 nan 8.370 nan 0.000 0.529 98 G N 0.185 108.935 108.800 -0.084 0.000 2.147 98 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 98 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 98 G C 0.231 175.089 174.900 -0.070 0.000 1.005 98 G CA 0.299 45.391 45.100 -0.014 0.000 0.713 98 G HN 0.427 nan 8.290 nan 0.000 0.515 99 T N 0.733 115.233 114.554 -0.089 0.000 2.814 99 T HA 0.463 4.813 4.350 -0.001 0.000 0.297 99 T C 0.673 175.238 174.700 -0.224 0.000 0.956 99 T CA -0.069 61.941 62.100 -0.151 0.000 1.123 99 T CB 1.733 70.541 68.868 -0.099 0.000 0.902 99 T HN 0.396 nan 8.240 nan 0.000 0.528 100 V N 5.338 124.958 119.914 -0.490 0.000 2.481 100 V HA 0.327 4.446 4.120 -0.001 0.000 0.286 100 V C 0.190 175.975 176.094 -0.515 0.000 1.042 100 V CA -0.690 61.241 62.300 -0.616 0.000 0.928 100 V CB 1.498 32.608 31.823 -1.190 0.000 0.986 100 V HN 0.780 nan 8.190 nan 0.000 0.462 101 Q N 3.537 123.191 119.800 -0.244 0.000 2.357 101 Q HA 0.394 4.734 4.340 -0.001 0.000 0.266 101 Q C -1.530 174.482 176.000 0.019 0.000 1.021 101 Q CA -0.520 55.230 55.803 -0.089 0.000 0.784 101 Q CB 2.396 31.106 28.738 -0.046 0.000 1.243 101 Q HN 0.776 nan 8.270 nan 0.000 0.465 102 Y N 3.181 123.477 120.300 -0.007 0.000 2.360 102 Y HA 0.577 5.127 4.550 -0.001 0.000 0.337 102 Y C -1.641 174.306 175.900 0.077 0.000 1.039 102 Y CA -1.063 57.093 58.100 0.094 0.000 1.109 102 Y CB 0.979 39.610 38.460 0.285 0.000 1.201 102 Y HN 0.562 nan 8.280 nan 0.000 0.458 103 L N 6.695 127.667 121.223 -0.418 0.000 2.438 103 L HA 0.469 4.808 4.340 -0.001 0.000 0.270 103 L C -1.509 175.143 176.870 -0.365 0.000 0.972 103 L CA -0.343 54.331 54.840 -0.278 0.000 0.831 103 L CB 1.837 43.743 42.059 -0.255 0.000 1.273 103 L HN 0.805 nan 8.230 nan 0.000 0.405 104 E N 3.972 124.155 120.200 -0.027 0.000 2.288 104 E HA 0.582 4.931 4.350 -0.001 0.000 0.268 104 E C -1.210 175.637 176.600 0.412 0.000 0.885 104 E CA -1.096 55.383 56.400 0.132 0.000 0.767 104 E CB 2.085 31.939 29.700 0.256 0.000 1.220 104 E HN 0.522 nan 8.360 nan 0.000 0.427 105 R N 2.488 123.205 120.500 0.362 0.000 2.338 105 R HA 0.440 4.779 4.340 -0.001 0.000 0.317 105 R C -1.277 175.167 176.300 0.239 0.000 0.968 105 R CA -0.553 55.726 56.100 0.298 0.000 0.849 105 R CB 0.631 31.032 30.300 0.169 0.000 1.128 105 R HN 0.608 nan 8.270 nan 0.000 0.448 106 F N 0.609 120.623 119.950 0.107 0.000 2.620 106 F HA 0.709 5.235 4.527 -0.001 0.000 0.320 106 F C -1.170 174.644 175.800 0.024 0.000 1.069 106 F CA -0.981 57.074 58.000 0.091 0.000 0.953 106 F CB 1.770 40.869 39.000 0.164 0.000 1.322 106 F HN 0.389 nan 8.300 nan 0.000 0.479 107 S N 1.156 116.907 115.700 0.085 0.000 2.536 107 S HA 0.976 5.445 4.470 -0.001 0.000 0.287 107 S C -1.000 173.679 174.600 0.130 0.000 1.101 107 S CA -0.305 57.869 58.200 -0.044 0.000 0.950 107 S CB 1.399 64.590 63.200 -0.015 0.000 1.056 107 S HN 1.641 nan 8.310 nan 0.000 0.481 108 A N 1.690 124.505 122.820 -0.008 0.000 2.594 108 A HA 0.835 5.154 4.320 -0.001 0.000 0.291 108 A C -0.964 176.458 177.584 -0.269 0.000 1.105 108 A CA -1.015 50.965 52.037 -0.096 0.000 0.694 108 A CB 1.492 20.408 19.000 -0.140 0.000 1.291 108 A HN 0.911 nan 8.150 nan 0.000 0.410 109 R N 0.921 121.269 120.500 -0.255 0.000 2.229 109 R HA 0.601 4.941 4.340 -0.001 0.000 0.332 109 R C -1.580 174.504 176.300 -0.359 0.000 0.989 109 R CA -0.197 55.708 56.100 -0.325 0.000 0.842 109 R CB 0.925 31.102 30.300 -0.204 0.000 1.119 109 R HN 0.504 nan 8.270 nan 0.000 0.456 110 V N 5.758 125.328 119.914 -0.573 0.000 2.459 110 V HA 0.300 4.420 4.120 -0.001 0.000 0.295 110 V C -0.164 175.750 176.094 -0.301 0.000 1.029 110 V CA -1.008 60.979 62.300 -0.521 0.000 0.874 110 V CB 1.654 32.912 31.823 -0.942 0.000 0.985 110 V HN 0.623 nan 8.190 nan 0.000 0.438 111 L N 3.770 124.936 121.223 -0.095 0.000 2.290 111 L HA 0.569 4.908 4.340 -0.001 0.000 0.284 111 L C 0.216 177.153 176.870 0.112 0.000 1.078 111 L CA 0.802 55.654 54.840 0.019 0.000 0.815 111 L CB 1.084 43.165 42.059 0.037 0.000 1.162 111 L HN 0.822 nan 8.230 nan 0.000 0.435 112 S N 6.204 121.998 115.700 0.157 0.000 2.652 112 S HA 0.468 4.937 4.470 -0.001 0.000 0.273 112 S C -2.663 172.035 174.600 0.164 0.000 1.172 112 S CA -0.729 57.594 58.200 0.206 0.000 1.009 112 S CB 1.714 65.096 63.200 0.305 0.000 1.094 112 S HN 0.404 nan 8.310 nan 0.000 0.471 113 P HA 0.276 nan 4.420 nan 0.000 0.268 113 P C -1.016 176.340 177.300 0.093 0.000 1.205 113 P CA -0.289 62.893 63.100 0.138 0.000 0.771 113 P CB 0.467 32.242 31.700 0.126 0.000 0.858 114 L N 1.875 123.141 121.223 0.072 0.000 2.342 114 L HA 0.428 4.768 4.340 -0.001 0.000 0.271 114 L C 0.476 177.247 176.870 -0.165 0.000 1.008 114 L CA -0.830 53.913 54.840 -0.163 0.000 0.818 114 L CB 1.538 43.308 42.059 -0.482 0.000 1.296 114 L HN 0.265 nan 8.230 nan 0.000 0.427 115 D N 1.322 121.612 120.400 -0.185 0.000 2.428 115 D HA 0.201 4.840 4.640 -0.001 0.000 0.221 115 D C 0.155 176.422 176.300 -0.054 0.000 1.123 115 D CA -0.159 53.810 54.000 -0.053 0.000 0.869 115 D CB 0.665 41.426 40.800 -0.064 0.000 1.032 115 D HN 0.262 nan 8.370 nan 0.000 0.506 116 F N 2.155 122.325 119.950 0.367 0.000 2.797 116 F HA 0.217 4.743 4.527 -0.001 0.000 0.302 116 F C 2.291 178.350 175.800 0.431 0.000 1.130 116 F CA -0.180 58.046 58.000 0.377 0.000 1.387 116 F CB 0.073 39.229 39.000 0.261 0.000 1.107 116 F HN 0.273 nan 8.300 nan 0.000 0.577 117 R N 0.453 121.223 120.500 0.450 0.000 2.103 117 R HA -0.134 4.206 4.340 -0.001 0.000 0.242 117 R C 1.422 177.970 176.300 0.415 0.000 1.142 117 R CA 1.461 57.782 56.100 0.368 0.000 0.960 117 R CB -0.114 30.177 30.300 -0.015 0.000 0.858 117 R HN 0.219 nan 8.270 nan 0.000 0.439 118 R N -0.952 119.716 120.500 0.280 0.000 2.507 118 R HA 0.065 4.404 4.340 -0.001 0.000 0.298 118 R C -0.605 175.936 176.300 0.402 0.000 0.999 118 R CA -0.373 55.862 56.100 0.226 0.000 1.082 118 R CB 0.315 30.668 30.300 0.088 0.000 1.246 118 R HN 0.148 nan 8.270 nan 0.000 0.553 119 Y N 3.458 123.916 120.300 0.263 0.000 2.712 119 Y HA 0.003 4.552 4.550 -0.001 0.000 0.333 119 Y C -1.685 174.235 175.900 0.034 0.000 1.225 119 Y CA -1.433 56.745 58.100 0.129 0.000 1.499 119 Y CB 0.829 39.429 38.460 0.233 0.000 1.288 119 Y HN 0.000 nan 8.280 nan 0.000 0.575 120 P HA 0.110 nan 4.420 nan 0.000 0.254 120 P C -0.689 176.020 177.300 -0.984 0.000 1.620 120 P CA 0.257 62.451 63.100 -1.509 0.000 1.050 120 P CB -0.429 29.773 31.700 -2.497 0.000 1.539 121 F N 1.126 120.998 119.950 -0.130 0.000 2.798 121 F HA 0.162 4.689 4.527 -0.001 0.000 0.291 121 F C 1.021 176.859 175.800 0.063 0.000 1.174 121 F CA -0.742 57.207 58.000 -0.084 0.000 1.392 121 F CB -0.216 38.693 39.000 -0.153 0.000 0.966 121 F HN -0.032 nan 8.300 nan 0.000 0.509 122 D N -0.995 119.488 120.400 0.139 0.000 2.326 122 D HA 0.462 5.101 4.640 -0.001 0.000 0.251 122 D C -0.319 176.095 176.300 0.191 0.000 1.023 122 D CA -0.434 53.675 54.000 0.183 0.000 0.966 122 D CB 1.917 42.829 40.800 0.187 0.000 1.156 122 D HN -0.079 nan 8.370 nan 0.000 0.494 123 S N -0.201 115.609 115.700 0.183 0.000 2.600 123 S HA 0.511 4.980 4.470 -0.001 0.000 0.300 123 S C -0.640 174.039 174.600 0.131 0.000 1.087 123 S CA -0.837 57.480 58.200 0.195 0.000 0.965 123 S CB 2.052 65.331 63.200 0.131 0.000 1.089 123 S HN 0.410 nan 8.310 nan 0.000 0.496 124 Q N 0.672 120.517 119.800 0.076 0.000 2.456 124 Q HA 0.503 4.843 4.340 -0.001 0.000 0.284 124 Q C -1.372 174.564 176.000 -0.107 0.000 1.061 124 Q CA -0.623 55.151 55.803 -0.048 0.000 0.799 124 Q CB 2.024 30.663 28.738 -0.164 0.000 1.445 124 Q HN 0.625 nan 8.270 nan 0.000 0.411 125 T N 1.728 116.206 114.554 -0.127 0.000 2.893 125 T HA 0.480 4.829 4.350 -0.001 0.000 0.324 125 T C 0.347 174.852 174.700 -0.325 0.000 1.082 125 T CA -0.439 61.527 62.100 -0.224 0.000 0.983 125 T CB 0.067 68.814 68.868 -0.202 0.000 1.005 125 T HN 0.235 nan 8.240 nan 0.000 0.475 126 L N 3.831 124.834 121.223 -0.366 0.000 2.439 126 L HA 0.388 4.727 4.340 -0.001 0.000 0.269 126 L C 0.657 177.321 176.870 -0.343 0.000 1.179 126 L CA -0.513 54.136 54.840 -0.318 0.000 0.828 126 L CB 0.301 41.982 42.059 -0.630 0.000 1.106 126 L HN 0.528 nan 8.230 nan 0.000 0.467 127 H N 3.206 122.271 119.070 -0.008 0.000 2.572 127 H HA 0.540 5.095 4.556 -0.001 0.000 0.359 127 H C -0.755 174.528 175.328 -0.074 0.000 1.134 127 H CA -0.584 55.376 56.048 -0.146 0.000 1.187 127 H CB 2.609 32.096 29.762 -0.458 0.000 1.597 127 H HN 0.402 nan 8.280 nan 0.000 0.524 128 I N 3.512 124.122 120.570 0.068 0.000 2.410 128 I HA 0.138 4.307 4.170 -0.001 0.000 0.286 128 I C -1.004 175.184 176.117 0.119 0.000 1.009 128 I CA -0.687 60.697 61.300 0.140 0.000 1.111 128 I CB 0.972 39.126 38.000 0.257 0.000 1.262 128 I HN 0.372 nan 8.210 nan 0.000 0.443 129 Y N 6.298 126.806 120.300 0.347 0.000 2.367 129 Y HA 0.429 4.979 4.550 -0.001 0.000 0.342 129 Y C 0.187 176.241 175.900 0.256 0.000 0.979 129 Y CA -0.507 57.769 58.100 0.293 0.000 1.161 129 Y CB 0.910 39.486 38.460 0.194 0.000 1.155 129 Y HN 0.333 nan 8.280 nan 0.000 0.503 130 L N 5.133 126.558 121.223 0.337 0.000 2.375 130 L HA 0.535 4.874 4.340 -0.001 0.000 0.271 130 L C -0.345 176.571 176.870 0.077 0.000 1.107 130 L CA -0.606 54.275 54.840 0.069 0.000 0.806 130 L CB 1.592 43.672 42.059 0.035 0.000 1.146 130 L HN 0.661 nan 8.230 nan 0.000 0.447 131 I N 1.997 122.540 120.570 -0.045 0.000 2.913 131 I HA 0.561 4.731 4.170 -0.001 0.000 0.302 131 I C -1.552 174.505 176.117 -0.100 0.000 1.246 131 I CA -0.537 60.749 61.300 -0.022 0.000 1.010 131 I CB 2.685 40.702 38.000 0.029 0.000 1.259 131 I HN 0.295 nan 8.210 nan 0.000 0.434 132 V N 6.267 126.122 119.914 -0.098 0.000 2.971 132 V HA 0.633 4.752 4.120 -0.001 0.000 0.309 132 V C -1.293 174.725 176.094 -0.127 0.000 1.130 132 V CA -0.550 61.674 62.300 -0.127 0.000 0.964 132 V CB 2.312 34.053 31.823 -0.136 0.000 1.029 132 V HN 0.840 nan 8.190 nan 0.000 0.427 133 R N 3.649 124.077 120.500 -0.119 0.000 2.445 133 R HA 0.675 5.014 4.340 -0.001 0.000 0.308 133 R C -0.501 175.748 176.300 -0.085 0.000 0.961 133 R CA -0.300 55.730 56.100 -0.117 0.000 0.862 133 R CB 1.812 32.052 30.300 -0.099 0.000 1.144 133 R HN 0.739 nan 8.270 nan 0.000 0.447 134 S N 2.471 118.119 115.700 -0.087 0.000 2.572 134 S HA 0.152 4.621 4.470 -0.001 0.000 0.279 134 S C 0.477 175.055 174.600 -0.037 0.000 1.341 134 S CA -0.589 57.577 58.200 -0.057 0.000 1.043 134 S CB 1.030 64.190 63.200 -0.067 0.000 0.887 134 S HN 0.487 nan 8.310 nan 0.000 0.516 135 V N 0.292 120.197 119.914 -0.015 0.000 3.513 135 V HA 0.373 4.492 4.120 -0.001 0.000 0.297 135 V C 1.326 177.402 176.094 -0.030 0.000 1.058 135 V CA -0.516 61.778 62.300 -0.010 0.000 1.003 135 V CB 0.475 32.312 31.823 0.023 0.000 1.236 135 V HN 0.861 nan 8.190 nan 0.000 0.436 136 D N 0.294 120.677 120.400 -0.028 0.000 2.149 136 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 136 D C 1.892 178.165 176.300 -0.045 0.000 0.972 136 D CA 2.050 56.030 54.000 -0.034 0.000 0.835 136 D CB 0.165 40.949 40.800 -0.027 0.000 0.966 136 D HN 0.913 nan 8.370 nan 0.000 0.476 137 T N -1.481 113.037 114.554 -0.059 0.000 3.088 137 T HA 0.032 4.381 4.350 -0.001 0.000 0.259 137 T C 1.165 175.814 174.700 -0.085 0.000 1.122 137 T CA -0.097 61.959 62.100 -0.074 0.000 1.095 137 T CB 0.388 69.200 68.868 -0.093 0.000 0.930 137 T HN 0.274 nan 8.240 nan 0.000 0.508 138 R N -0.626 119.822 120.500 -0.086 0.000 2.741 138 R HA 0.434 4.773 4.340 -0.001 0.000 0.276 138 R C -2.209 174.054 176.300 -0.062 0.000 1.028 138 R CA -1.018 55.035 56.100 -0.078 0.000 0.865 138 R CB 0.404 30.646 30.300 -0.098 0.000 1.268 138 R HN -0.167 nan 8.270 nan 0.000 0.475 139 N N 0.937 119.606 118.700 -0.052 0.000 2.434 139 N HA 0.416 5.155 4.740 -0.001 0.000 0.272 139 N C -0.548 174.941 175.510 -0.035 0.000 1.040 139 N CA -0.330 52.693 53.050 -0.045 0.000 0.956 139 N CB 0.956 39.417 38.487 -0.043 0.000 1.108 139 N HN 0.402 nan 8.380 nan 0.000 0.481 140 I N 0.985 121.537 120.570 -0.030 0.000 2.460 140 I HA 0.499 4.668 4.170 -0.001 0.000 0.298 140 I C -0.167 175.935 176.117 -0.025 0.000 0.989 140 I CA -1.001 60.291 61.300 -0.012 0.000 1.173 140 I CB 1.667 39.673 38.000 0.009 0.000 1.338 140 I HN -0.049 nan 8.210 nan 0.000 0.456 141 V N 6.169 126.080 119.914 -0.006 0.000 2.888 141 V HA 0.463 4.583 4.120 -0.001 0.000 0.309 141 V C -0.351 175.753 176.094 0.017 0.000 1.114 141 V CA -0.533 61.765 62.300 -0.003 0.000 0.940 141 V CB 2.859 34.684 31.823 0.004 0.000 1.021 141 V HN 0.485 nan 8.190 nan 0.000 0.426 142 L N 3.598 124.834 121.223 0.022 0.000 2.344 142 L HA 0.956 5.296 4.340 -0.001 0.000 0.272 142 L C 0.122 177.027 176.870 0.057 0.000 1.035 142 L CA -0.390 54.477 54.840 0.044 0.000 0.807 142 L CB 1.797 43.887 42.059 0.051 0.000 1.237 142 L HN 0.779 nan 8.230 nan 0.000 0.442 143 A N 1.463 124.328 122.820 0.075 0.000 2.594 143 A HA 0.731 5.051 4.320 -0.001 0.000 0.291 143 A C -1.263 176.373 177.584 0.087 0.000 1.105 143 A CA -0.492 51.585 52.037 0.067 0.000 0.694 143 A CB 1.815 20.851 19.000 0.060 0.000 1.291 143 A HN 0.305 nan 8.150 nan 0.000 0.410 144 V N 2.113 122.057 119.914 0.051 0.000 2.364 144 V HA 0.260 4.380 4.120 -0.001 0.000 0.272 144 V C -0.333 175.802 176.094 0.069 0.000 1.036 144 V CA -0.289 62.043 62.300 0.053 0.000 0.880 144 V CB 1.126 32.915 31.823 -0.057 0.000 0.991 144 V HN 0.827 nan 8.190 nan 0.000 0.460 145 D N 4.640 125.106 120.400 0.110 0.000 2.453 145 D HA 0.187 4.826 4.640 -0.001 0.000 0.223 145 D C 1.108 177.468 176.300 0.101 0.000 1.183 145 D CA -0.076 53.982 54.000 0.097 0.000 0.933 145 D CB 0.856 41.721 40.800 0.109 0.000 1.038 145 D HN 0.465 nan 8.370 nan 0.000 0.513 146 L N 2.546 123.809 121.223 0.067 0.000 2.270 146 L HA -0.192 4.147 4.340 -0.001 0.000 0.217 146 L C 1.956 178.882 176.870 0.094 0.000 1.107 146 L CA 1.014 55.892 54.840 0.064 0.000 0.772 146 L CB -0.185 41.895 42.059 0.034 0.000 0.902 146 L HN 0.377 nan 8.230 nan 0.000 0.439 147 E N 0.235 120.488 120.200 0.090 0.000 2.472 147 E HA -0.140 4.210 4.350 -0.001 0.000 0.200 147 E C 1.147 177.820 176.600 0.121 0.000 1.046 147 E CA 0.902 57.356 56.400 0.090 0.000 0.871 147 E CB 0.192 29.932 29.700 0.066 0.000 0.806 147 E HN 0.279 nan 8.360 nan 0.000 0.533 148 K N -0.842 119.655 120.400 0.162 0.000 2.589 148 K HA 0.223 4.542 4.320 -0.001 0.000 0.198 148 K C -1.246 175.547 176.600 0.322 0.000 1.114 148 K CA -0.151 56.261 56.287 0.208 0.000 1.070 148 K CB 1.778 34.382 32.500 0.173 0.000 0.860 148 K HN -0.145 nan 8.250 nan 0.000 0.536 149 V N 0.694 120.795 119.914 0.312 0.000 2.398 149 V HA 0.776 4.896 4.120 -0.001 0.000 0.286 149 V C 0.434 176.766 176.094 0.396 0.000 1.026 149 V CA -0.531 61.992 62.300 0.371 0.000 0.868 149 V CB 1.404 33.354 31.823 0.212 0.000 0.982 149 V HN 0.451 nan 8.190 nan 0.000 0.443 150 G N 4.314 113.412 108.800 0.497 0.000 2.348 150 G HA2 0.598 4.557 3.960 -0.001 0.000 0.296 150 G HA3 0.598 4.557 3.960 -0.001 0.000 0.296 150 G C -1.621 173.227 174.900 -0.087 0.000 1.258 150 G CA -0.454 44.851 45.100 0.341 0.000 0.868 150 G HN 0.794 nan 8.290 nan 0.000 0.488 151 K N -0.577 119.594 120.400 -0.381 0.000 2.568 151 K HA 0.501 4.820 4.320 -0.001 0.000 0.273 151 K C -1.205 175.143 176.600 -0.421 0.000 0.951 151 K CA -0.817 55.076 56.287 -0.656 0.000 0.854 151 K CB 2.010 34.321 32.500 -0.315 0.000 1.424 151 K HN 0.805 nan 8.250 nan 0.000 0.427 152 N N 0.759 119.262 118.700 -0.329 0.000 2.467 152 N HA 0.036 4.776 4.740 -0.001 0.000 0.262 152 N C 0.071 175.588 175.510 0.012 0.000 1.234 152 N CA 0.154 53.215 53.050 0.018 0.000 0.952 152 N CB 0.778 39.350 38.487 0.141 0.000 1.158 152 N HN 0.526 nan 8.380 nan 0.000 0.463 153 D N 0.088 120.524 120.400 0.059 0.000 2.144 153 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 153 D C 0.330 176.659 176.300 0.048 0.000 0.984 153 D CA 1.237 55.267 54.000 0.050 0.000 0.834 153 D CB -0.182 40.650 40.800 0.054 0.000 0.955 153 D HN 0.665 nan 8.370 nan 0.000 0.465 154 D N 0.513 120.945 120.400 0.053 0.000 2.371 154 D HA -0.046 4.593 4.640 -0.001 0.000 0.221 154 D C 0.559 176.953 176.300 0.157 0.000 0.986 154 D CA 0.031 54.075 54.000 0.074 0.000 0.899 154 D CB 0.012 40.846 40.800 0.056 0.000 0.902 154 D HN 0.040 nan 8.370 nan 0.000 0.530 155 V N 3.057 123.027 119.914 0.095 0.000 2.442 155 V HA -0.065 4.054 4.120 -0.001 0.000 0.272 155 V C -0.026 176.153 176.094 0.142 0.000 0.989 155 V CA 0.174 62.518 62.300 0.074 0.000 1.123 155 V CB -1.468 30.315 31.823 -0.067 0.000 1.008 155 V HN 0.030 nan 8.190 nan 0.000 0.469 156 F N 5.438 125.380 119.950 -0.014 0.000 2.469 156 F HA 0.802 5.328 4.527 -0.001 0.000 0.332 156 F C -0.977 174.848 175.800 0.041 0.000 1.103 156 F CA -2.191 55.816 58.000 0.012 0.000 0.979 156 F CB 1.440 40.447 39.000 0.011 0.000 1.137 156 F HN 0.240 nan 8.300 nan 0.000 0.463 157 L N 4.347 125.462 121.223 -0.180 0.000 2.353 157 L HA 0.441 4.780 4.340 -0.001 0.000 0.270 157 L C -0.179 176.722 176.870 0.051 0.000 1.003 157 L CA -0.060 54.645 54.840 -0.225 0.000 0.862 157 L CB 0.876 42.852 42.059 -0.139 0.000 1.221 157 L HN 0.866 nan 8.230 nan 0.000 0.430 158 T N 4.412 118.972 114.554 0.010 0.000 2.658 158 T HA 0.264 4.613 4.350 -0.001 0.000 0.252 158 T C 1.250 176.112 174.700 0.270 0.000 1.021 158 T CA 1.517 63.745 62.100 0.214 0.000 1.169 158 T CB -0.216 68.769 68.868 0.195 0.000 1.015 158 T HN 1.214 nan 8.240 nan 0.000 0.489 159 G N 2.367 111.263 108.800 0.159 0.000 2.159 159 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.256 159 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.256 159 G C -0.231 174.509 174.900 -0.266 0.000 0.977 159 G CA -0.104 44.983 45.100 -0.021 0.000 0.652 159 G HN 0.708 nan 8.290 nan 0.000 0.531 160 W N 0.114 121.443 121.300 0.047 0.000 3.032 160 W HA 0.619 5.278 4.660 -0.001 0.000 0.335 160 W C -0.770 175.758 176.519 0.015 0.000 1.154 160 W CA -0.908 56.451 57.345 0.023 0.000 1.204 160 W CB 1.361 30.813 29.460 -0.013 0.000 1.416 160 W HN -0.083 nan 8.180 nan 0.000 0.521 161 D N 2.250 122.806 120.400 0.261 0.000 2.177 161 D HA 0.402 5.042 4.640 -0.001 0.000 0.247 161 D C -0.373 176.016 176.300 0.147 0.000 1.063 161 D CA -0.287 53.811 54.000 0.163 0.000 0.867 161 D CB 1.680 42.548 40.800 0.114 0.000 1.168 161 D HN 0.178 nan 8.370 nan 0.000 0.445 162 I N 2.392 123.015 120.570 0.088 0.000 2.301 162 I HA 0.060 4.230 4.170 -0.001 0.000 0.292 162 I C 1.307 177.449 176.117 0.042 0.000 1.046 162 I CA -0.252 61.071 61.300 0.039 0.000 1.282 162 I CB 1.249 39.250 38.000 0.002 0.000 1.409 162 I HN 0.252 nan 8.210 nan 0.000 0.484 163 E N 3.347 123.570 120.200 0.040 0.000 2.060 163 E HA -0.005 4.344 4.350 -0.001 0.000 0.189 163 E C 0.004 176.628 176.600 0.040 0.000 0.974 163 E CA 0.742 57.166 56.400 0.041 0.000 0.808 163 E CB 0.371 30.095 29.700 0.040 0.000 0.768 163 E HN 0.753 nan 8.360 nan 0.000 0.453 164 S N -1.410 114.316 115.700 0.044 0.000 2.586 164 S HA 0.413 4.882 4.470 -0.001 0.000 0.277 164 S C -1.591 173.091 174.600 0.137 0.000 1.131 164 S CA -0.992 57.250 58.200 0.070 0.000 0.848 164 S CB 0.561 63.784 63.200 0.038 0.000 1.091 164 S HN 0.048 nan 8.310 nan 0.000 0.453 165 F N 2.831 122.768 119.950 -0.022 0.000 2.513 165 F HA 0.692 5.219 4.527 -0.001 0.000 0.358 165 F C -0.092 175.723 175.800 0.025 0.000 1.118 165 F CA 0.199 58.194 58.000 -0.008 0.000 1.037 165 F CB 1.381 40.377 39.000 -0.006 0.000 1.276 165 F HN 1.051 nan 8.300 nan 0.000 0.446 166 T N 2.322 116.666 114.554 -0.349 0.000 2.901 166 T HA 0.928 5.277 4.350 -0.001 0.000 0.293 166 T C -0.959 173.458 174.700 -0.471 0.000 1.084 166 T CA -0.771 61.122 62.100 -0.345 0.000 1.008 166 T CB 1.729 70.495 68.868 -0.170 0.000 1.170 166 T HN 0.807 nan 8.240 nan 0.000 0.509 167 A N 1.310 123.854 122.820 -0.461 0.000 2.350 167 A HA 0.732 5.051 4.320 -0.001 0.000 0.324 167 A C -0.253 177.135 177.584 -0.327 0.000 1.118 167 A CA -0.841 50.834 52.037 -0.602 0.000 0.783 167 A CB 1.384 19.762 19.000 -1.037 0.000 1.236 167 A HN 0.911 nan 8.150 nan 0.000 0.457 168 V N 3.539 123.307 119.914 -0.242 0.000 2.455 168 V HA 0.112 4.231 4.120 -0.001 0.000 0.273 168 V C 1.638 177.662 176.094 -0.117 0.000 1.045 168 V CA 0.484 62.711 62.300 -0.121 0.000 0.976 168 V CB 0.888 32.686 31.823 -0.042 0.000 0.993 168 V HN 0.957 nan 8.190 nan 0.000 0.475 169 V N 2.374 122.237 119.914 -0.085 0.000 2.667 169 V HA 0.050 4.169 4.120 -0.001 0.000 0.252 169 V C 1.093 177.170 176.094 -0.029 0.000 1.065 169 V CA 0.848 63.107 62.300 -0.068 0.000 1.083 169 V CB -0.486 31.311 31.823 -0.044 0.000 0.692 169 V HN 0.646 nan 8.190 nan 0.000 0.468 170 K N 2.941 123.333 120.400 -0.013 0.000 2.262 170 K HA 0.447 4.767 4.320 -0.001 0.000 0.282 170 K C -2.452 174.165 176.600 0.028 0.000 1.066 170 K CA -2.450 53.843 56.287 0.010 0.000 0.901 170 K CB 0.758 33.265 32.500 0.011 0.000 1.089 170 K HN 0.294 nan 8.250 nan 0.000 0.476 171 P HA 0.083 nan 4.420 nan 0.000 0.270 171 P C -1.170 176.180 177.300 0.084 0.000 1.223 171 P CA -0.493 62.649 63.100 0.069 0.000 0.785 171 P CB 0.870 32.606 31.700 0.061 0.000 0.923 172 A N 2.400 125.295 122.820 0.126 0.000 2.252 172 A HA 0.381 4.700 4.320 -0.001 0.000 0.309 172 A C -0.130 177.604 177.584 0.249 0.000 1.285 172 A CA -0.512 51.620 52.037 0.160 0.000 0.900 172 A CB -0.380 18.701 19.000 0.135 0.000 1.157 172 A HN 0.448 nan 8.150 nan 0.000 0.536 173 N N 1.994 120.809 118.700 0.191 0.000 2.400 173 N HA 0.762 5.501 4.740 -0.001 0.000 0.288 173 N C -0.871 174.757 175.510 0.196 0.000 1.024 173 N CA -0.009 53.109 53.050 0.114 0.000 0.894 173 N CB 1.431 39.932 38.487 0.024 0.000 1.173 173 N HN 0.621 nan 8.380 nan 0.000 0.487 174 F N -1.200 118.739 119.950 -0.018 0.000 2.713 174 F HA 0.803 5.329 4.527 -0.001 0.000 0.311 174 F C -1.074 174.714 175.800 -0.021 0.000 1.141 174 F CA -1.562 56.426 58.000 -0.021 0.000 0.939 174 F CB 0.772 39.755 39.000 -0.028 0.000 1.325 174 F HN 0.348 nan 8.300 nan 0.000 0.453 175 A N 1.946 124.809 122.820 0.072 0.000 2.309 175 A HA 0.758 5.078 4.320 -0.001 0.000 0.298 175 A C -1.592 176.036 177.584 0.072 0.000 1.165 175 A CA -0.588 51.440 52.037 -0.015 0.000 0.821 175 A CB 1.173 20.184 19.000 0.020 0.000 1.102 175 A HN 1.101 nan 8.150 nan 0.000 0.500 176 L N 1.591 122.803 121.223 -0.019 0.000 2.446 176 L HA 0.436 4.775 4.340 -0.001 0.000 0.268 176 L C -0.075 176.798 176.870 0.006 0.000 0.975 176 L CA 0.151 55.021 54.840 0.051 0.000 0.848 176 L CB 0.552 42.664 42.059 0.089 0.000 1.225 176 L HN 0.950 nan 8.230 nan 0.000 0.410 177 E N 3.903 124.114 120.200 0.019 0.000 2.240 177 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 177 E C -0.360 176.233 176.600 -0.011 0.000 1.385 177 E CA 0.906 57.308 56.400 0.003 0.000 0.686 177 E CB -0.739 28.962 29.700 0.001 0.000 1.125 177 E HN 0.879 nan 8.360 nan 0.000 0.359 178 D N -0.834 119.560 120.400 -0.011 0.000 2.945 178 D HA -0.209 4.430 4.640 -0.001 0.000 0.225 178 D C -0.209 176.072 176.300 -0.033 0.000 1.158 178 D CA 1.228 55.216 54.000 -0.018 0.000 0.805 178 D CB -0.055 40.736 40.800 -0.014 0.000 1.098 178 D HN 0.283 nan 8.370 nan 0.000 0.426 179 R N -0.344 120.126 120.500 -0.050 0.000 2.774 179 R HA 0.494 4.833 4.340 -0.001 0.000 0.272 179 R C -0.398 175.834 176.300 -0.114 0.000 1.000 179 R CA -0.862 55.195 56.100 -0.071 0.000 0.906 179 R CB 1.456 31.714 30.300 -0.069 0.000 1.227 179 R HN 0.023 nan 8.270 nan 0.000 0.468 180 L N 1.116 122.264 121.223 -0.125 0.000 2.371 180 L HA 0.291 4.631 4.340 -0.001 0.000 0.272 180 L C -0.225 176.488 176.870 -0.261 0.000 1.124 180 L CA 0.294 55.023 54.840 -0.184 0.000 0.816 180 L CB 0.754 42.735 42.059 -0.130 0.000 1.129 180 L HN 0.558 nan 8.230 nan 0.000 0.448 181 E N 1.893 121.813 120.200 -0.465 0.000 2.224 181 E HA 0.378 4.728 4.350 -0.001 0.000 0.265 181 E C -1.528 174.763 176.600 -0.515 0.000 0.878 181 E CA -0.339 55.737 56.400 -0.539 0.000 0.759 181 E CB 1.762 31.010 29.700 -0.754 0.000 1.164 181 E HN 0.466 nan 8.360 nan 0.000 0.414 182 S N 3.760 119.315 115.700 -0.242 0.000 2.433 182 S HA 0.425 4.895 4.470 -0.001 0.000 0.310 182 S C -1.106 173.496 174.600 0.003 0.000 1.097 182 S CA -0.700 57.443 58.200 -0.094 0.000 1.103 182 S CB 0.314 63.483 63.200 -0.052 0.000 0.992 182 S HN 0.457 nan 8.310 nan 0.000 0.469 183 K N 5.204 125.674 120.400 0.116 0.000 2.324 183 K HA 0.630 4.949 4.320 -0.001 0.000 0.253 183 K C -1.588 175.131 176.600 0.199 0.000 0.932 183 K CA -0.744 55.655 56.287 0.187 0.000 0.799 183 K CB 1.019 33.698 32.500 0.298 0.000 1.154 183 K HN 0.565 nan 8.250 nan 0.000 0.425 184 L N 2.456 123.825 121.223 0.243 0.000 2.362 184 L HA 0.353 4.692 4.340 -0.001 0.000 0.271 184 L C -1.067 176.010 176.870 0.346 0.000 1.002 184 L CA -0.970 54.011 54.840 0.236 0.000 0.818 184 L CB 2.040 44.242 42.059 0.237 0.000 1.298 184 L HN 0.764 nan 8.230 nan 0.000 0.420 185 D N 1.958 122.488 120.400 0.217 0.000 2.472 185 D HA 0.212 4.851 4.640 -0.001 0.000 0.234 185 D C -1.063 175.243 176.300 0.010 0.000 1.088 185 D CA -0.181 53.944 54.000 0.207 0.000 0.882 185 D CB 0.321 41.296 40.800 0.292 0.000 1.037 185 D HN 0.128 nan 8.370 nan 0.000 0.520 186 Y N 1.905 122.192 120.300 -0.022 0.000 2.335 186 Y HA 0.255 4.804 4.550 -0.001 0.000 0.331 186 Y C 0.847 176.681 175.900 -0.110 0.000 1.094 186 Y CA -0.183 57.854 58.100 -0.105 0.000 1.253 186 Y CB 0.997 39.464 38.460 0.013 0.000 1.203 186 Y HN 0.141 nan 8.280 nan 0.000 0.508 187 Q N 3.887 123.617 119.800 -0.116 0.000 2.333 187 Q HA 0.472 4.811 4.340 -0.001 0.000 0.267 187 Q C -1.605 174.411 176.000 0.026 0.000 1.012 187 Q CA -1.206 54.510 55.803 -0.146 0.000 0.824 187 Q CB 2.786 31.396 28.738 -0.214 0.000 1.290 187 Q HN 0.481 nan 8.270 nan 0.000 0.449 188 L N 2.482 123.710 121.223 0.008 0.000 2.316 188 L HA 0.438 4.777 4.340 -0.001 0.000 0.280 188 L C -1.078 175.712 176.870 -0.134 0.000 1.006 188 L CA -0.204 54.667 54.840 0.052 0.000 0.836 188 L CB 1.289 43.306 42.059 -0.071 0.000 1.221 188 L HN 0.506 nan 8.230 nan 0.000 0.418 189 R N 6.215 126.673 120.500 -0.069 0.000 2.229 189 R HA 0.702 5.042 4.340 -0.001 0.000 0.332 189 R C -0.696 175.572 176.300 -0.053 0.000 0.989 189 R CA -0.349 55.705 56.100 -0.076 0.000 0.842 189 R CB 0.882 31.161 30.300 -0.034 0.000 1.119 189 R HN 0.800 nan 8.270 nan 0.000 0.456 190 I N -0.765 119.769 120.570 -0.060 0.000 2.934 190 I HA 0.688 4.857 4.170 -0.001 0.000 0.306 190 I C -0.711 175.527 176.117 0.201 0.000 1.110 190 I CA -0.842 60.478 61.300 0.033 0.000 1.019 190 I CB 2.567 40.504 38.000 -0.105 0.000 1.227 190 I HN 0.536 nan 8.210 nan 0.000 0.434 191 S N 2.923 118.820 115.700 0.329 0.000 2.549 191 S HA 0.561 5.031 4.470 -0.001 0.000 0.280 191 S C -0.767 174.014 174.600 0.302 0.000 1.109 191 S CA -0.962 57.454 58.200 0.360 0.000 0.905 191 S CB 2.112 65.438 63.200 0.209 0.000 1.081 191 S HN 0.962 nan 8.310 nan 0.000 0.477 192 R N 1.200 121.701 120.500 0.001 0.000 2.390 192 R HA 0.243 4.582 4.340 -0.001 0.000 0.291 192 R C -0.480 175.673 176.300 -0.245 0.000 1.070 192 R CA -0.275 55.468 56.100 -0.595 0.000 1.014 192 R CB 0.474 30.235 30.300 -0.898 0.000 1.007 192 R HN 0.783 nan 8.270 nan 0.000 0.466 193 Q N 4.550 124.180 119.800 -0.283 0.000 2.344 193 Q HA 0.054 4.394 4.340 -0.001 0.000 0.253 193 Q C -0.347 175.567 176.000 -0.144 0.000 1.050 193 Q CA -0.169 55.521 55.803 -0.189 0.000 0.912 193 Q CB 0.458 29.114 28.738 -0.136 0.000 1.258 193 Q HN 0.728 nan 8.270 nan 0.000 0.443 194 Y N 0.073 120.329 120.300 -0.075 0.000 2.523 194 Y HA 0.031 4.581 4.550 -0.001 0.000 0.279 194 Y C 1.427 177.380 175.900 0.088 0.000 1.139 194 Y CA -0.546 57.451 58.100 -0.172 0.000 1.296 194 Y CB -0.241 37.962 38.460 -0.429 0.000 1.045 194 Y HN 0.601 nan 8.280 nan 0.000 0.538 195 F N 2.810 122.543 119.950 -0.362 0.000 2.048 195 F HA -0.409 4.118 4.527 -0.001 0.000 0.296 195 F C 2.664 178.462 175.800 -0.002 0.000 1.109 195 F CA 2.950 60.845 58.000 -0.175 0.000 1.214 195 F CB -0.738 38.127 39.000 -0.224 0.000 0.963 195 F HN 0.233 nan 8.300 nan 0.000 0.491 196 S N -1.190 114.626 115.700 0.192 0.000 2.428 196 S HA -0.222 4.248 4.470 -0.001 0.000 0.230 196 S C 1.890 176.394 174.600 -0.160 0.000 1.014 196 S CA 0.989 59.202 58.200 0.020 0.000 0.957 196 S CB -1.507 61.709 63.200 0.026 0.000 0.784 196 S HN 0.581 nan 8.310 nan 0.000 0.499 197 Y N 1.893 122.114 120.300 -0.133 0.000 2.283 197 Y HA -0.130 4.420 4.550 -0.001 0.000 0.285 197 Y C 2.201 177.998 175.900 -0.171 0.000 1.176 197 Y CA 1.292 59.295 58.100 -0.160 0.000 1.229 197 Y CB -0.700 37.611 38.460 -0.249 0.000 0.975 197 Y HN 0.281 nan 8.280 nan 0.000 0.537 198 I N 0.437 120.969 120.570 -0.064 0.000 2.110 198 I HA -0.219 3.951 4.170 -0.001 0.000 0.236 198 I C -0.340 175.664 176.117 -0.188 0.000 1.068 198 I CA 1.130 62.354 61.300 -0.127 0.000 1.333 198 I CB -1.517 36.377 38.000 -0.176 0.000 1.054 198 I HN 0.110 nan 8.210 nan 0.000 0.402 199 P HA -0.095 nan 4.420 nan 0.000 0.221 199 P C 0.870 178.097 177.300 -0.122 0.000 1.150 199 P CA 1.500 64.507 63.100 -0.155 0.000 0.800 199 P CB -0.169 31.459 31.700 -0.120 0.000 0.787 200 N N -0.870 117.755 118.700 -0.125 0.000 2.376 200 N HA 0.085 4.825 4.740 -0.001 0.000 0.177 200 N C 1.749 177.203 175.510 -0.094 0.000 1.024 200 N CA 0.808 53.808 53.050 -0.084 0.000 0.893 200 N CB 0.361 38.779 38.487 -0.115 0.000 0.980 200 N HN 0.282 nan 8.380 nan 0.000 0.439 201 I N -0.695 119.767 120.570 -0.181 0.000 3.685 201 I HA 0.108 4.277 4.170 -0.001 0.000 0.258 201 I C 1.649 177.521 176.117 -0.408 0.000 1.135 201 I CA -0.071 61.061 61.300 -0.280 0.000 1.436 201 I CB 0.414 38.377 38.000 -0.063 0.000 1.670 201 I HN -0.185 nan 8.210 nan 0.000 0.424 202 I N 1.348 121.774 120.570 -0.239 0.000 2.127 202 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 202 I C 2.409 178.299 176.117 -0.378 0.000 1.075 202 I CA 1.804 62.961 61.300 -0.240 0.000 1.334 202 I CB -0.348 37.587 38.000 -0.109 0.000 1.040 202 I HN 0.219 nan 8.210 nan 0.000 0.405 203 L N 0.293 121.264 121.223 -0.420 0.000 2.027 203 L HA -0.123 4.217 4.340 -0.001 0.000 0.206 203 L C -0.154 176.194 176.870 -0.870 0.000 1.074 203 L CA 1.586 56.014 54.840 -0.687 0.000 0.745 203 L CB -2.019 39.649 42.059 -0.652 0.000 0.898 203 L HN 0.143 nan 8.230 nan 0.000 0.433 204 P HA -0.254 nan 4.420 nan 0.000 0.215 204 P C 1.841 178.872 177.300 -0.449 0.000 1.157 204 P CA 1.737 64.622 63.100 -0.358 0.000 0.874 204 P CB -0.046 31.440 31.700 -0.357 0.000 0.790 205 M N -1.426 117.765 119.600 -0.682 0.000 2.117 205 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 205 M C 1.821 177.855 176.300 -0.443 0.000 1.065 205 M CA 1.831 56.836 55.300 -0.492 0.000 1.114 205 M CB -0.562 31.777 32.600 -0.435 0.000 1.361 205 M HN -0.137 nan 8.290 nan 0.000 0.408 206 L N -0.537 120.322 121.223 -0.607 0.000 2.056 206 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 206 L C 2.364 178.600 176.870 -1.057 0.000 1.078 206 L CA 0.969 55.237 54.840 -0.954 0.000 0.749 206 L CB -0.842 40.665 42.059 -0.921 0.000 0.901 206 L HN 0.236 nan 8.230 nan 0.000 0.433 207 F N 0.917 120.507 119.950 -0.599 0.000 2.063 207 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 207 F C 2.520 178.115 175.800 -0.341 0.000 1.109 207 F CA 1.762 59.538 58.000 -0.373 0.000 1.212 207 F CB -1.171 37.720 39.000 -0.182 0.000 0.973 207 F HN 0.080 nan 8.300 nan 0.000 0.480 208 I N -1.928 118.602 120.570 -0.066 0.000 2.226 208 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 208 I C 2.370 178.365 176.117 -0.203 0.000 1.100 208 I CA 1.255 62.523 61.300 -0.052 0.000 1.374 208 I CB -1.060 36.979 38.000 0.065 0.000 1.057 208 I HN 0.120 nan 8.210 nan 0.000 0.413 209 L N 0.987 121.950 121.223 -0.434 0.000 1.990 209 L HA -0.219 4.121 4.340 -0.001 0.000 0.213 209 L C 2.368 178.649 176.870 -0.982 0.000 1.072 209 L CA 2.109 56.466 54.840 -0.804 0.000 0.755 209 L CB -0.893 40.508 42.059 -1.096 0.000 0.889 209 L HN 0.171 nan 8.230 nan 0.000 0.432 210 F N -0.077 119.384 119.950 -0.816 0.000 2.095 210 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 210 F C 2.552 178.157 175.800 -0.326 0.000 1.104 210 F CA 1.102 58.727 58.000 -0.625 0.000 1.232 210 F CB -1.313 37.534 39.000 -0.256 0.000 0.987 210 F HN 0.074 nan 8.300 nan 0.000 0.475 211 I N 0.226 120.766 120.570 -0.049 0.000 2.236 211 I HA -0.389 3.780 4.170 -0.001 0.000 0.249 211 I C 2.627 178.695 176.117 -0.081 0.000 1.102 211 I CA 1.863 63.135 61.300 -0.047 0.000 1.365 211 I CB -0.744 37.230 38.000 -0.044 0.000 1.051 211 I HN 0.246 nan 8.210 nan 0.000 0.420 212 S N 0.213 115.802 115.700 -0.185 0.000 2.399 212 S HA -0.200 4.270 4.470 -0.001 0.000 0.231 212 S C 1.606 176.114 174.600 -0.154 0.000 1.022 212 S CA 0.817 58.912 58.200 -0.176 0.000 0.983 212 S CB -0.499 62.550 63.200 -0.251 0.000 0.803 212 S HN 0.504 nan 8.310 nan 0.000 0.480 213 W N 2.885 124.043 121.300 -0.236 0.000 3.180 213 W HA 0.227 4.886 4.660 -0.001 0.000 0.254 213 W C 2.540 178.966 176.519 -0.156 0.000 1.318 213 W CA 0.520 57.632 57.345 -0.390 0.000 1.608 213 W CB -1.595 27.924 29.460 0.099 0.000 1.124 213 W HN 0.635 nan 8.180 nan 0.000 0.694 214 T N -2.379 112.263 114.554 0.145 0.000 2.962 214 T HA -0.044 4.306 4.350 -0.001 0.000 0.270 214 T C 2.029 176.820 174.700 0.152 0.000 1.088 214 T CA 1.301 63.530 62.100 0.215 0.000 1.127 214 T CB -0.335 68.572 68.868 0.065 0.000 0.883 214 T HN -0.009 nan 8.240 nan 0.000 0.493 215 A N 1.194 123.943 122.820 -0.118 0.000 2.032 215 A HA 0.054 4.373 4.320 -0.001 0.000 0.221 215 A C 1.724 179.263 177.584 -0.075 0.000 1.165 215 A CA 1.146 53.093 52.037 -0.150 0.000 0.645 215 A CB -1.153 17.676 19.000 -0.285 0.000 0.807 215 A HN 0.563 nan 8.150 nan 0.000 0.453 216 F N -2.253 117.741 119.950 0.073 0.000 2.771 216 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 216 F C 1.393 177.014 175.800 -0.298 0.000 1.177 216 F CA -0.298 57.578 58.000 -0.206 0.000 1.450 216 F CB -0.366 38.344 39.000 -0.485 0.000 1.114 216 F HN 0.456 nan 8.300 nan 0.000 0.587 217 W N -0.164 121.209 121.300 0.122 0.000 2.771 217 W HA 0.344 5.003 4.660 -0.001 0.000 0.412 217 W C 0.414 176.965 176.519 0.054 0.000 0.965 217 W CA -0.125 57.270 57.345 0.083 0.000 2.045 217 W CB 0.344 29.843 29.460 0.066 0.000 1.176 217 W HN -0.190 nan 8.180 nan 0.000 0.634 218 S N 0.114 115.930 115.700 0.194 0.000 2.532 218 S HA 0.327 4.796 4.470 -0.001 0.000 0.299 218 S C 0.766 175.429 174.600 0.106 0.000 1.105 218 S CA -0.244 58.036 58.200 0.133 0.000 1.018 218 S CB 1.439 64.701 63.200 0.104 0.000 1.021 218 S HN 0.092 nan 8.310 nan 0.000 0.483 219 T N 0.711 115.322 114.554 0.096 0.000 3.122 219 T HA 0.220 4.569 4.350 -0.001 0.000 0.250 219 T C 0.648 175.421 174.700 0.120 0.000 1.067 219 T CA -0.185 61.973 62.100 0.096 0.000 0.966 219 T CB -0.011 68.900 68.868 0.072 0.000 1.002 219 T HN 0.445 nan 8.240 nan 0.000 0.542 220 S N 1.084 116.851 115.700 0.112 0.000 2.399 220 S HA 0.265 4.735 4.470 -0.001 0.000 0.301 220 S C 0.701 175.389 174.600 0.146 0.000 1.093 220 S CA -0.863 57.407 58.200 0.117 0.000 1.077 220 S CB 0.016 63.256 63.200 0.068 0.000 0.980 220 S HN 0.366 nan 8.310 nan 0.000 0.494 221 Y N 5.423 125.744 120.300 0.033 0.000 2.081 221 Y HA -0.195 4.354 4.550 -0.001 0.000 0.280 221 Y C 2.145 177.998 175.900 -0.077 0.000 1.163 221 Y CA 2.559 60.626 58.100 -0.055 0.000 1.135 221 Y CB -0.311 37.990 38.460 -0.264 0.000 0.970 221 Y HN 0.787 nan 8.280 nan 0.000 0.498 222 E N 0.451 120.572 120.200 -0.132 0.000 2.058 222 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 222 E C 2.446 178.954 176.600 -0.153 0.000 0.997 222 E CA 1.336 57.609 56.400 -0.212 0.000 0.801 222 E CB -1.457 28.177 29.700 -0.110 0.000 0.746 222 E HN 0.484 nan 8.360 nan 0.000 0.450 223 A N 2.372 125.152 122.820 -0.067 0.000 1.865 223 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 223 A C 2.062 179.607 177.584 -0.064 0.000 1.191 223 A CA 2.043 54.052 52.037 -0.047 0.000 0.623 223 A CB -0.710 18.286 19.000 -0.007 0.000 0.826 223 A HN 0.209 nan 8.150 nan 0.000 0.444 224 N N 0.097 118.766 118.700 -0.051 0.000 2.069 224 N HA -0.131 4.608 4.740 -0.001 0.000 0.191 224 N C 1.675 177.129 175.510 -0.093 0.000 1.031 224 N CA 1.527 54.548 53.050 -0.048 0.000 0.852 224 N CB -0.960 37.539 38.487 0.019 0.000 1.018 224 N HN 0.217 nan 8.380 nan 0.000 0.423 225 V N 1.222 121.018 119.914 -0.197 0.000 2.324 225 V HA -0.264 3.856 4.120 -0.001 0.000 0.250 225 V C 2.186 178.201 176.094 -0.130 0.000 1.060 225 V CA 1.940 64.104 62.300 -0.226 0.000 1.042 225 V CB -0.818 30.724 31.823 -0.467 0.000 0.650 225 V HN 0.398 nan 8.190 nan 0.000 0.450 226 T N -0.086 114.395 114.554 -0.122 0.000 2.708 226 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 226 T C 1.856 176.528 174.700 -0.047 0.000 1.037 226 T CA 1.621 63.675 62.100 -0.076 0.000 1.146 226 T CB -0.293 68.534 68.868 -0.069 0.000 0.865 226 T HN 0.303 nan 8.240 nan 0.000 0.435 227 L N 0.666 121.862 121.223 -0.045 0.000 2.013 227 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 227 L C 2.565 179.434 176.870 -0.002 0.000 1.073 227 L CA 1.196 56.018 54.840 -0.029 0.000 0.753 227 L CB -0.503 41.531 42.059 -0.043 0.000 0.890 227 L HN 0.178 nan 8.230 nan 0.000 0.432 228 V N -1.720 118.195 119.914 0.002 0.000 2.446 228 V HA -0.146 3.974 4.120 -0.001 0.000 0.244 228 V C 2.213 178.369 176.094 0.105 0.000 1.039 228 V CA 0.983 63.329 62.300 0.076 0.000 1.045 228 V CB 0.253 32.114 31.823 0.063 0.000 0.681 228 V HN 0.160 nan 8.190 nan 0.000 0.459 229 V N -0.390 119.545 119.914 0.036 0.000 2.379 229 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 229 V C 2.589 178.676 176.094 -0.010 0.000 1.044 229 V CA 2.069 64.379 62.300 0.016 0.000 1.036 229 V CB -0.409 31.412 31.823 -0.004 0.000 0.664 229 V HN 0.507 nan 8.190 nan 0.000 0.453 230 S N 0.661 116.354 115.700 -0.011 0.000 2.351 230 S HA -0.246 4.224 4.470 -0.001 0.000 0.220 230 S C 2.251 176.840 174.600 -0.019 0.000 1.035 230 S CA 2.307 60.496 58.200 -0.018 0.000 1.031 230 S CB -0.548 62.642 63.200 -0.016 0.000 0.928 230 S HN 0.867 nan 8.310 nan 0.000 0.433 231 T N 1.455 116.019 114.554 0.016 0.000 2.759 231 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 231 T C 1.775 176.406 174.700 -0.114 0.000 1.042 231 T CA 1.330 63.456 62.100 0.043 0.000 1.140 231 T CB -0.697 68.267 68.868 0.160 0.000 0.864 231 T HN 0.244 nan 8.240 nan 0.000 0.455 232 L N 0.808 121.866 121.223 -0.275 0.000 2.127 232 L HA 0.095 4.434 4.340 -0.001 0.000 0.211 232 L C 2.263 178.951 176.870 -0.303 0.000 1.089 232 L CA 1.309 55.735 54.840 -0.690 0.000 0.757 232 L CB -0.708 41.108 42.059 -0.405 0.000 0.899 232 L HN 0.330 nan 8.230 nan 0.000 0.434 233 I N -0.569 119.916 120.570 -0.142 0.000 2.202 233 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 233 I C 2.564 178.630 176.117 -0.086 0.000 1.091 233 I CA 1.119 62.370 61.300 -0.083 0.000 1.368 233 I CB -0.508 37.460 38.000 -0.054 0.000 1.058 233 I HN 0.372 nan 8.210 nan 0.000 0.410 234 A N -0.139 122.640 122.820 -0.069 0.000 1.940 234 A HA -0.318 4.001 4.320 -0.001 0.000 0.219 234 A C 2.122 179.711 177.584 0.008 0.000 1.176 234 A CA 2.073 54.077 52.037 -0.055 0.000 0.631 234 A CB -0.952 18.065 19.000 0.028 0.000 0.814 234 A HN 0.521 nan 8.150 nan 0.000 0.446 235 H N -0.082 118.916 119.070 -0.121 0.000 2.321 235 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 235 H C 1.707 176.967 175.328 -0.113 0.000 1.087 235 H CA 2.053 58.024 56.048 -0.128 0.000 1.319 235 H CB -0.322 29.171 29.762 -0.449 0.000 1.379 235 H HN 0.418 nan 8.280 nan 0.000 0.501 236 I N 0.312 120.793 120.570 -0.149 0.000 2.248 236 I HA -0.335 3.834 4.170 -0.001 0.000 0.248 236 I C 2.708 178.762 176.117 -0.106 0.000 1.107 236 I CA 1.245 62.502 61.300 -0.072 0.000 1.373 236 I CB -0.487 37.530 38.000 0.028 0.000 1.055 236 I HN 0.445 nan 8.210 nan 0.000 0.418 237 A N 0.456 123.181 122.820 -0.158 0.000 1.883 237 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 237 A C 2.099 179.526 177.584 -0.262 0.000 1.186 237 A CA 1.670 53.563 52.037 -0.240 0.000 0.624 237 A CB -0.985 17.800 19.000 -0.358 0.000 0.822 237 A HN 0.336 nan 8.150 nan 0.000 0.444 238 F N 0.383 120.251 119.950 -0.137 0.000 2.146 238 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 238 F C 2.319 178.035 175.800 -0.140 0.000 1.096 238 F CA 1.339 59.262 58.000 -0.129 0.000 1.275 238 F CB -0.680 38.241 39.000 -0.132 0.000 1.008 238 F HN 0.293 nan 8.300 nan 0.000 0.480 239 N N 1.280 119.944 118.700 -0.061 0.000 2.021 239 N HA -0.236 4.503 4.740 -0.001 0.000 0.198 239 N C 1.869 177.387 175.510 0.013 0.000 1.041 239 N CA 1.945 54.972 53.050 -0.037 0.000 0.862 239 N CB -0.572 37.895 38.487 -0.033 0.000 1.048 239 N HN 0.309 nan 8.380 nan 0.000 0.427 240 I N 0.044 120.608 120.570 -0.010 0.000 2.179 240 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 240 I C 2.262 178.373 176.117 -0.010 0.000 1.088 240 I CA 0.572 61.865 61.300 -0.012 0.000 1.357 240 I CB -0.303 37.679 38.000 -0.031 0.000 1.051 240 I HN 0.188 nan 8.210 nan 0.000 0.409 241 L N 0.593 121.807 121.223 -0.015 0.000 1.971 241 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 241 L C 2.475 179.377 176.870 0.053 0.000 1.072 241 L CA 1.952 56.799 54.840 0.012 0.000 0.758 241 L CB -0.745 41.329 42.059 0.025 0.000 0.889 241 L HN -0.004 nan 8.230 nan 0.000 0.433 242 V N 0.803 120.773 119.914 0.093 0.000 2.252 242 V HA -0.355 3.765 4.120 -0.001 0.000 0.249 242 V C 2.672 178.791 176.094 0.042 0.000 1.056 242 V CA 2.262 64.631 62.300 0.116 0.000 1.022 242 V CB -1.013 30.894 31.823 0.140 0.000 0.641 242 V HN 0.800 nan 8.190 nan 0.000 0.445 243 E N 0.793 120.999 120.200 0.010 0.000 2.268 243 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 243 E C 1.963 178.530 176.600 -0.056 0.000 0.995 243 E CA 1.598 57.973 56.400 -0.041 0.000 0.836 243 E CB -0.521 29.159 29.700 -0.033 0.000 0.763 243 E HN 0.730 nan 8.360 nan 0.000 0.491 244 T N -1.276 113.262 114.554 -0.027 0.000 2.995 244 T HA -0.033 4.316 4.350 -0.001 0.000 0.269 244 T C 1.591 176.277 174.700 -0.023 0.000 1.091 244 T CA 0.878 62.961 62.100 -0.028 0.000 1.128 244 T CB -0.186 68.674 68.868 -0.013 0.000 0.891 244 T HN 0.044 nan 8.240 nan 0.000 0.492 245 N N 0.544 119.240 118.700 -0.007 0.000 2.463 245 N HA 0.266 5.005 4.740 -0.001 0.000 0.181 245 N C 0.162 175.626 175.510 -0.076 0.000 1.078 245 N CA 0.182 53.242 53.050 0.015 0.000 0.902 245 N CB 0.013 38.568 38.487 0.113 0.000 0.970 245 N HN 0.491 nan 8.380 nan 0.000 0.451 246 L N 1.261 122.359 121.223 -0.207 0.000 2.322 246 L HA 0.475 4.814 4.340 -0.001 0.000 0.269 246 L C -2.054 174.592 176.870 -0.374 0.000 1.012 246 L CA -1.851 52.726 54.840 -0.439 0.000 0.815 246 L CB 1.994 43.711 42.059 -0.570 0.000 1.295 246 L HN -0.119 nan 8.230 nan 0.000 0.438 247 P HA 0.166 nan 4.420 nan 0.000 0.277 247 P C -1.409 175.687 177.300 -0.339 0.000 1.271 247 P CA -0.659 62.242 63.100 -0.332 0.000 0.795 247 P CB 0.707 32.233 31.700 -0.290 0.000 1.101 248 K N 0.379 120.644 120.400 -0.225 0.000 2.285 248 K HA 0.318 4.637 4.320 -0.001 0.000 0.286 248 K C 0.367 176.821 176.600 -0.243 0.000 1.072 248 K CA -0.186 55.975 56.287 -0.211 0.000 0.913 248 K CB 0.208 32.625 32.500 -0.138 0.000 1.067 248 K HN 0.490 nan 8.250 nan 0.000 0.479 249 T N -0.292 114.052 114.554 -0.352 0.000 2.929 249 T HA 0.374 4.723 4.350 -0.001 0.000 0.284 249 T C -1.853 172.598 174.700 -0.414 0.000 1.014 249 T CA -1.854 59.937 62.100 -0.514 0.000 1.051 249 T CB 1.425 69.607 68.868 -1.144 0.000 1.028 249 T HN 0.297 nan 8.240 nan 0.000 0.485 250 P HA 0.228 nan 4.420 nan 0.000 0.255 250 P C -1.087 176.229 177.300 0.028 0.000 1.427 250 P CA -0.207 62.846 63.100 -0.078 0.000 0.863 250 P CB -0.846 30.875 31.700 0.035 0.000 1.444 251 Y N -3.498 116.820 120.300 0.029 0.000 2.588 251 Y HA 0.620 5.169 4.550 -0.001 0.000 0.343 251 Y C -0.063 175.881 175.900 0.073 0.000 1.065 251 Y CA -2.094 56.030 58.100 0.040 0.000 1.038 251 Y CB 0.527 39.017 38.460 0.049 0.000 1.297 251 Y HN -0.376 nan 8.280 nan 0.000 0.467 252 M N 2.816 122.592 119.600 0.293 0.000 2.248 252 M HA 0.232 4.711 4.480 -0.001 0.000 0.337 252 M C 0.310 176.909 176.300 0.499 0.000 1.121 252 M CA 0.199 55.669 55.300 0.285 0.000 1.155 252 M CB 0.834 33.614 32.600 0.299 0.000 1.514 252 M HN 0.999 nan 8.290 nan 0.000 0.452 253 T N -0.741 114.033 114.554 0.367 0.000 2.936 253 T HA 0.334 4.683 4.350 -0.001 0.000 0.282 253 T C 0.939 175.780 174.700 0.235 0.000 1.003 253 T CA -0.685 61.684 62.100 0.448 0.000 1.005 253 T CB 1.158 70.222 68.868 0.326 0.000 1.097 253 T HN 0.660 nan 8.240 nan 0.000 0.532 254 Y N 1.348 121.594 120.300 -0.090 0.000 2.070 254 Y HA -0.161 4.389 4.550 -0.001 0.000 0.280 254 Y C 2.723 178.485 175.900 -0.231 0.000 1.148 254 Y CA 2.230 59.912 58.100 -0.696 0.000 1.125 254 Y CB -0.860 37.344 38.460 -0.427 0.000 0.975 254 Y HN 0.763 nan 8.280 nan 0.000 0.492 255 T N 0.037 114.489 114.554 -0.170 0.000 2.699 255 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 255 T C 1.911 176.588 174.700 -0.039 0.000 1.036 255 T CA 1.453 63.471 62.100 -0.137 0.000 1.147 255 T CB -1.190 67.743 68.868 0.108 0.000 0.862 255 T HN 0.670 nan 8.240 nan 0.000 0.446 256 G N 1.211 110.039 108.800 0.046 0.000 2.469 256 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.219 256 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.219 256 G C 1.820 176.806 174.900 0.143 0.000 1.150 256 G CA 1.104 46.261 45.100 0.095 0.000 0.763 256 G HN 0.616 nan 8.290 nan 0.000 0.561 257 A N 0.764 123.631 122.820 0.079 0.000 1.858 257 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 257 A C 2.430 180.112 177.584 0.164 0.000 1.190 257 A CA 1.408 53.539 52.037 0.156 0.000 0.617 257 A CB -0.392 18.667 19.000 0.098 0.000 0.827 257 A HN 0.382 nan 8.150 nan 0.000 0.443 258 I N 0.405 120.952 120.570 -0.038 0.000 2.099 258 I HA -0.291 3.878 4.170 -0.001 0.000 0.239 258 I C 2.317 178.540 176.117 0.177 0.000 1.066 258 I CA 1.404 62.704 61.300 0.000 0.000 1.324 258 I CB -0.511 37.383 38.000 -0.176 0.000 1.037 258 I HN 0.303 nan 8.210 nan 0.000 0.401 259 I N 0.523 121.207 120.570 0.190 0.000 2.143 259 I HA -0.378 3.792 4.170 -0.001 0.000 0.245 259 I C 2.658 179.089 176.117 0.523 0.000 1.068 259 I CA 2.193 63.691 61.300 0.331 0.000 1.326 259 I CB -1.176 36.966 38.000 0.236 0.000 1.028 259 I HN 0.262 nan 8.210 nan 0.000 0.412 260 F N 1.131 121.290 119.950 0.348 0.000 2.128 260 F HA -0.201 4.326 4.527 -0.001 0.000 0.295 260 F C 2.809 178.878 175.800 0.448 0.000 1.100 260 F CA 1.493 59.748 58.000 0.427 0.000 1.260 260 F CB -0.212 38.938 39.000 0.249 0.000 1.009 260 F HN -0.145 nan 8.300 nan 0.000 0.476 261 M N 0.362 120.174 119.600 0.353 0.000 2.089 261 M HA -0.298 4.182 4.480 -0.001 0.000 0.257 261 M C 2.138 178.662 176.300 0.374 0.000 1.071 261 M CA 2.135 57.617 55.300 0.304 0.000 1.096 261 M CB -0.530 32.296 32.600 0.377 0.000 1.330 261 M HN 0.332 nan 8.290 nan 0.000 0.403 262 I N -0.790 119.981 120.570 0.336 0.000 2.361 262 I HA -0.324 3.845 4.170 -0.001 0.000 0.251 262 I C 1.825 178.110 176.117 0.281 0.000 1.133 262 I CA 1.281 62.727 61.300 0.244 0.000 1.413 262 I CB -0.404 37.556 38.000 -0.067 0.000 1.073 262 I HN 0.291 nan 8.210 nan 0.000 0.424 263 Y N 0.401 120.816 120.300 0.192 0.000 2.207 263 Y HA -0.263 4.286 4.550 -0.001 0.000 0.287 263 Y C 2.336 178.375 175.900 0.231 0.000 1.156 263 Y CA 1.428 59.645 58.100 0.194 0.000 1.182 263 Y CB -0.433 38.021 38.460 -0.010 0.000 0.979 263 Y HN 0.107 nan 8.280 nan 0.000 0.521 264 L N -1.905 119.479 121.223 0.268 0.000 2.083 264 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 264 L C 2.044 179.087 176.870 0.289 0.000 1.083 264 L CA 1.193 56.154 54.840 0.201 0.000 0.752 264 L CB -0.612 41.479 42.059 0.053 0.000 0.899 264 L HN 0.184 nan 8.230 nan 0.000 0.433 265 F N -1.321 118.791 119.950 0.270 0.000 2.134 265 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 265 F C 2.308 178.313 175.800 0.342 0.000 1.097 265 F CA 1.447 59.640 58.000 0.322 0.000 1.264 265 F CB -0.496 38.691 39.000 0.312 0.000 1.001 265 F HN -0.060 nan 8.300 nan 0.000 0.479 266 Y N -1.552 119.008 120.300 0.434 0.000 2.163 266 Y HA -0.259 4.290 4.550 -0.001 0.000 0.288 266 Y C 2.318 178.408 175.900 0.317 0.000 1.136 266 Y CA 1.549 59.834 58.100 0.307 0.000 1.147 266 Y CB -0.926 37.633 38.460 0.165 0.000 0.987 266 Y HN 0.028 nan 8.280 nan 0.000 0.509 267 F N 0.010 120.176 119.950 0.360 0.000 2.095 267 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 267 F C 2.181 178.118 175.800 0.229 0.000 1.104 267 F CA 1.532 59.681 58.000 0.248 0.000 1.232 267 F CB -0.709 38.400 39.000 0.183 0.000 0.987 267 F HN -0.195 nan 8.300 nan 0.000 0.475 268 V N 0.436 120.530 119.914 0.299 0.000 2.358 268 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 268 V C 2.743 179.049 176.094 0.353 0.000 1.047 268 V CA 1.579 64.007 62.300 0.212 0.000 1.035 268 V CB -1.698 30.207 31.823 0.136 0.000 0.658 268 V HN 0.484 nan 8.190 nan 0.000 0.452 269 A N -0.021 123.101 122.820 0.504 0.000 1.927 269 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 269 A C 2.441 180.119 177.584 0.157 0.000 1.185 269 A CA 2.468 54.689 52.037 0.308 0.000 0.639 269 A CB -0.837 18.282 19.000 0.197 0.000 0.820 269 A HN 0.341 nan 8.150 nan 0.000 0.451 270 V N 0.659 120.632 119.914 0.098 0.000 2.295 270 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 270 V C 2.472 178.560 176.094 -0.009 0.000 1.049 270 V CA 1.791 64.109 62.300 0.030 0.000 1.024 270 V CB -0.625 31.193 31.823 -0.009 0.000 0.648 270 V HN 0.542 nan 8.190 nan 0.000 0.447 271 I N 0.040 120.535 120.570 -0.124 0.000 2.087 271 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 271 I C 2.639 178.771 176.117 0.026 0.000 1.054 271 I CA 2.028 63.270 61.300 -0.097 0.000 1.311 271 I CB -1.373 36.546 38.000 -0.134 0.000 1.024 271 I HN 0.450 nan 8.210 nan 0.000 0.402 272 E N 1.345 121.606 120.200 0.101 0.000 2.070 272 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 272 E C 2.378 179.061 176.600 0.137 0.000 1.004 272 E CA 1.536 58.017 56.400 0.135 0.000 0.805 272 E CB -0.177 29.657 29.700 0.222 0.000 0.744 272 E HN 0.278 nan 8.360 nan 0.000 0.451 273 V N 0.876 120.885 119.914 0.159 0.000 2.392 273 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 273 V C 2.428 178.647 176.094 0.209 0.000 1.059 273 V CA 2.206 64.620 62.300 0.188 0.000 1.051 273 V CB -0.646 31.279 31.823 0.170 0.000 0.658 273 V HN 0.348 nan 8.190 nan 0.000 0.455 274 T N -0.759 113.890 114.554 0.158 0.000 2.770 274 T HA -0.126 4.224 4.350 -0.001 0.000 0.263 274 T C 1.916 176.649 174.700 0.055 0.000 1.039 274 T CA 1.521 63.680 62.100 0.098 0.000 1.142 274 T CB -0.125 68.783 68.868 0.067 0.000 0.868 274 T HN 0.272 nan 8.240 nan 0.000 0.435 275 V N 1.686 121.629 119.914 0.047 0.000 2.261 275 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 275 V C 2.720 178.859 176.094 0.076 0.000 1.047 275 V CA 1.902 64.227 62.300 0.041 0.000 1.015 275 V CB -0.704 31.129 31.823 0.016 0.000 0.642 275 V HN 0.508 nan 8.190 nan 0.000 0.446 276 Q N -0.292 119.548 119.800 0.067 0.000 2.062 276 Q HA -0.355 3.985 4.340 -0.001 0.000 0.209 276 Q C 2.251 178.273 176.000 0.038 0.000 0.996 276 Q CA 2.789 58.626 55.803 0.056 0.000 0.859 276 Q CB -0.331 28.455 28.738 0.080 0.000 0.920 276 Q HN 0.866 nan 8.270 nan 0.000 0.415 277 H N -0.862 118.156 119.070 -0.087 0.000 2.293 277 H HA -0.210 4.346 4.556 -0.001 0.000 0.300 277 H C 1.847 177.085 175.328 -0.151 0.000 1.082 277 H CA 2.254 58.175 56.048 -0.213 0.000 1.308 277 H CB -0.760 28.588 29.762 -0.690 0.000 1.375 277 H HN 0.437 nan 8.280 nan 0.000 0.495 278 Y N 0.569 120.696 120.300 -0.289 0.000 2.069 278 Y HA -0.312 4.237 4.550 -0.001 0.000 0.278 278 Y C 2.383 178.151 175.900 -0.219 0.000 1.175 278 Y CA 2.203 60.151 58.100 -0.254 0.000 1.134 278 Y CB -0.422 37.970 38.460 -0.114 0.000 0.965 278 Y HN 0.244 nan 8.280 nan 0.000 0.498 279 L N 0.226 121.442 121.223 -0.011 0.000 2.017 279 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 279 L C 2.577 179.354 176.870 -0.155 0.000 1.073 279 L CA 2.062 56.867 54.840 -0.058 0.000 0.745 279 L CB -0.702 41.360 42.059 0.006 0.000 0.894 279 L HN 0.199 nan 8.230 nan 0.000 0.432 280 K N 0.336 120.637 120.400 -0.165 0.000 2.044 280 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 280 K C 1.901 178.357 176.600 -0.239 0.000 1.049 280 K CA 1.844 58.028 56.287 -0.172 0.000 0.927 280 K CB -0.231 32.188 32.500 -0.135 0.000 0.713 280 K HN 0.068 nan 8.250 nan 0.000 0.443 281 V N 1.372 121.052 119.914 -0.392 0.000 2.720 281 V HA -0.163 3.956 4.120 -0.001 0.000 0.256 281 V C 1.901 177.821 176.094 -0.290 0.000 1.082 281 V CA 1.957 64.039 62.300 -0.362 0.000 1.101 281 V CB -0.438 31.095 31.823 -0.484 0.000 0.693 281 V HN 0.443 nan 8.190 nan 0.000 0.479 282 E N -0.646 119.363 120.200 -0.317 0.000 2.419 282 E HA 0.120 4.470 4.350 -0.001 0.000 0.190 282 E C 0.625 177.129 176.600 -0.160 0.000 1.040 282 E CA 0.164 56.404 56.400 -0.267 0.000 0.900 282 E CB 0.194 29.689 29.700 -0.342 0.000 1.054 282 E HN 0.438 nan 8.360 nan 0.000 0.462 283 S N 0.940 116.555 115.700 -0.142 0.000 3.641 283 S HA -0.201 4.269 4.470 -0.001 0.000 0.346 283 S C -0.246 174.310 174.600 -0.074 0.000 1.074 283 S CA 1.149 59.293 58.200 -0.094 0.000 1.026 283 S CB -1.117 62.038 63.200 -0.076 0.000 0.908 283 S HN 0.646 nan 8.310 nan 0.000 0.479 284 Q N -2.055 117.699 119.800 -0.077 0.000 3.064 284 Q HA 0.401 4.741 4.340 -0.001 0.000 0.258 284 Q C -2.821 173.153 176.000 -0.044 0.000 0.972 284 Q CA -1.861 53.911 55.803 -0.051 0.000 0.761 284 Q CB 1.244 29.959 28.738 -0.038 0.000 1.281 284 Q HN 0.154 nan 8.270 nan 0.000 0.455 285 P HA -0.066 nan 4.420 nan 0.000 0.223 285 P C 1.117 178.402 177.300 -0.025 0.000 1.151 285 P CA 1.362 64.443 63.100 -0.032 0.000 0.787 285 P CB 0.319 32.002 31.700 -0.028 0.000 0.788 286 A N -0.018 122.787 122.820 -0.024 0.000 1.970 286 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 286 A C 2.222 179.791 177.584 -0.024 0.000 1.170 286 A CA 0.929 52.953 52.037 -0.023 0.000 0.645 286 A CB -0.672 18.316 19.000 -0.020 0.000 0.816 286 A HN 0.040 nan 8.150 nan 0.000 0.447 287 R N -0.293 120.193 120.500 -0.023 0.000 2.062 287 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 287 R C 2.554 178.840 176.300 -0.023 0.000 1.136 287 R CA 1.183 57.270 56.100 -0.021 0.000 0.948 287 R CB -0.699 29.593 30.300 -0.014 0.000 0.845 287 R HN 0.472 nan 8.270 nan 0.000 0.430 288 A N 1.915 124.724 122.820 -0.019 0.000 1.881 288 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 288 A C 2.471 180.039 177.584 -0.028 0.000 1.215 288 A CA 2.361 54.389 52.037 -0.016 0.000 0.648 288 A CB -0.956 18.036 19.000 -0.014 0.000 0.832 288 A HN 0.443 nan 8.150 nan 0.000 0.455 289 A N -0.440 122.362 122.820 -0.030 0.000 1.978 289 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 289 A C 2.421 179.968 177.584 -0.062 0.000 1.170 289 A CA 2.578 54.591 52.037 -0.040 0.000 0.636 289 A CB -0.755 18.227 19.000 -0.031 0.000 0.810 289 A HN 1.188 nan 8.150 nan 0.000 0.448 290 S N -1.143 114.523 115.700 -0.056 0.000 2.492 290 S HA 0.144 4.614 4.470 -0.001 0.000 0.218 290 S C 1.721 176.271 174.600 -0.084 0.000 1.016 290 S CA 0.557 58.716 58.200 -0.068 0.000 0.916 290 S CB -0.533 62.636 63.200 -0.052 0.000 0.791 290 S HN 0.417 nan 8.310 nan 0.000 0.513 291 I N 2.521 123.048 120.570 -0.072 0.000 2.179 291 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 291 I C 2.618 178.654 176.117 -0.135 0.000 1.088 291 I CA 1.669 62.919 61.300 -0.084 0.000 1.357 291 I CB -0.766 37.205 38.000 -0.050 0.000 1.051 291 I HN 0.349 nan 8.210 nan 0.000 0.409 292 T N -0.001 114.475 114.554 -0.129 0.000 2.777 292 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 292 T C 2.025 176.542 174.700 -0.305 0.000 1.040 292 T CA 1.032 63.017 62.100 -0.191 0.000 1.141 292 T CB -0.264 68.534 68.868 -0.116 0.000 0.868 292 T HN 0.276 nan 8.240 nan 0.000 0.444 293 R N 0.861 121.221 120.500 -0.232 0.000 2.096 293 R HA 0.047 4.386 4.340 -0.001 0.000 0.235 293 R C 2.863 179.018 176.300 -0.242 0.000 1.127 293 R CA 1.200 57.154 56.100 -0.244 0.000 0.968 293 R CB -0.484 29.726 30.300 -0.150 0.000 0.861 293 R HN 0.400 nan 8.270 nan 0.000 0.440 294 A N 0.557 123.256 122.820 -0.202 0.000 1.877 294 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 294 A C 2.197 179.628 177.584 -0.255 0.000 1.186 294 A CA 1.905 53.831 52.037 -0.185 0.000 0.620 294 A CB -0.521 18.393 19.000 -0.143 0.000 0.822 294 A HN 0.260 nan 8.150 nan 0.000 0.443 295 S N -0.168 115.311 115.700 -0.368 0.000 2.383 295 S HA -0.200 4.270 4.470 -0.001 0.000 0.229 295 S C 1.940 176.115 174.600 -0.708 0.000 1.030 295 S CA 1.465 59.333 58.200 -0.553 0.000 1.002 295 S CB -0.388 62.199 63.200 -1.022 0.000 0.829 295 S HN 0.629 nan 8.310 nan 0.000 0.467 296 R N 0.468 120.558 120.500 -0.684 0.000 2.154 296 R HA -0.103 4.236 4.340 -0.001 0.000 0.248 296 R C 1.886 178.093 176.300 -0.156 0.000 1.155 296 R CA 1.563 57.369 56.100 -0.491 0.000 0.979 296 R CB -0.469 29.420 30.300 -0.685 0.000 0.869 296 R HN 0.423 nan 8.270 nan 0.000 0.452 297 I N -0.434 120.042 120.570 -0.157 0.000 2.556 297 I HA -0.034 4.135 4.170 -0.001 0.000 0.251 297 I C 2.500 178.564 176.117 -0.088 0.000 1.105 297 I CA 0.624 61.883 61.300 -0.069 0.000 1.436 297 I CB -0.269 37.698 38.000 -0.054 0.000 1.139 297 I HN 0.099 nan 8.210 nan 0.000 0.438 298 A N 1.202 123.939 122.820 -0.138 0.000 1.859 298 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 298 A C 2.153 179.621 177.584 -0.193 0.000 1.198 298 A CA 1.766 53.702 52.037 -0.169 0.000 0.629 298 A CB -1.270 17.589 19.000 -0.235 0.000 0.830 298 A HN 0.293 nan 8.150 nan 0.000 0.446 299 F N 0.474 120.201 119.950 -0.371 0.000 2.024 299 F HA -0.198 4.329 4.527 -0.001 0.000 0.296 299 F C 0.031 175.607 175.800 -0.373 0.000 1.137 299 F CA 2.778 60.517 58.000 -0.436 0.000 1.200 299 F CB -1.525 36.951 39.000 -0.873 0.000 0.954 299 F HN 0.201 nan 8.300 nan 0.000 0.497 300 P HA -0.146 nan 4.420 nan 0.000 0.216 300 P C 1.970 179.373 177.300 0.172 0.000 1.153 300 P CA 1.584 64.688 63.100 0.006 0.000 0.858 300 P CB -0.196 31.552 31.700 0.079 0.000 0.789 301 V N -0.082 119.880 119.914 0.080 0.000 2.255 301 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 301 V C 2.572 178.737 176.094 0.118 0.000 1.051 301 V CA 1.955 64.305 62.300 0.083 0.000 1.018 301 V CB -1.251 30.586 31.823 0.024 0.000 0.641 301 V HN -0.061 nan 8.190 nan 0.000 0.445 302 V N -0.748 119.230 119.914 0.106 0.000 2.594 302 V HA -0.266 3.853 4.120 -0.001 0.000 0.253 302 V C 2.051 178.367 176.094 0.369 0.000 1.069 302 V CA 2.238 64.629 62.300 0.152 0.000 1.082 302 V CB -0.864 30.975 31.823 0.025 0.000 0.680 302 V HN 0.587 nan 8.190 nan 0.000 0.469 303 F N -0.302 119.841 119.950 0.323 0.000 2.163 303 F HA -0.084 4.442 4.527 -0.001 0.000 0.297 303 F C 2.161 178.067 175.800 0.177 0.000 1.094 303 F CA 1.410 59.559 58.000 0.249 0.000 1.290 303 F CB 0.026 39.122 39.000 0.160 0.000 1.017 303 F HN 0.024 nan 8.300 nan 0.000 0.483 304 L N 0.345 121.672 121.223 0.174 0.000 1.994 304 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 304 L C 2.287 179.164 176.870 0.012 0.000 1.071 304 L CA 1.663 56.542 54.840 0.064 0.000 0.745 304 L CB -0.799 41.340 42.059 0.134 0.000 0.892 304 L HN 0.260 nan 8.230 nan 0.000 0.431 305 L N 0.006 121.260 121.223 0.052 0.000 2.013 305 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 305 L C 2.883 179.776 176.870 0.039 0.000 1.073 305 L CA 1.591 56.455 54.840 0.039 0.000 0.753 305 L CB -0.987 41.098 42.059 0.042 0.000 0.890 305 L HN 0.352 nan 8.230 nan 0.000 0.432 306 A N 0.100 122.953 122.820 0.056 0.000 1.933 306 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 306 A C 1.981 179.576 177.584 0.018 0.000 1.175 306 A CA 2.267 54.350 52.037 0.076 0.000 0.628 306 A CB -0.729 18.377 19.000 0.177 0.000 0.814 306 A HN 0.480 nan 8.150 nan 0.000 0.444 307 N N -0.398 118.233 118.700 -0.116 0.000 2.142 307 N HA -0.026 4.714 4.740 -0.001 0.000 0.186 307 N C 1.534 177.074 175.510 0.050 0.000 1.023 307 N CA 1.359 54.349 53.050 -0.099 0.000 0.852 307 N CB -0.296 38.024 38.487 -0.279 0.000 0.998 307 N HN 0.516 nan 8.380 nan 0.000 0.424 308 I N 0.678 121.273 120.570 0.041 0.000 2.163 308 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 308 I C 1.767 177.975 176.117 0.152 0.000 1.085 308 I CA 1.029 62.379 61.300 0.084 0.000 1.347 308 I CB -0.266 37.759 38.000 0.042 0.000 1.044 308 I HN 0.159 nan 8.210 nan 0.000 0.408 309 I N 0.286 120.934 120.570 0.130 0.000 2.118 309 I HA -0.347 3.822 4.170 -0.001 0.000 0.241 309 I C 2.502 178.798 176.117 0.299 0.000 1.070 309 I CA 1.623 63.037 61.300 0.189 0.000 1.327 309 I CB -0.457 37.626 38.000 0.138 0.000 1.034 309 I HN 0.221 nan 8.210 nan 0.000 0.405 310 L N 0.472 121.865 121.223 0.284 0.000 2.017 310 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 310 L C 2.921 180.067 176.870 0.461 0.000 1.073 310 L CA 1.513 56.594 54.840 0.401 0.000 0.745 310 L CB -0.739 41.538 42.059 0.363 0.000 0.894 310 L HN 0.284 nan 8.230 nan 0.000 0.432 311 A N -0.222 122.828 122.820 0.384 0.000 1.917 311 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 311 A C 2.165 179.947 177.584 0.330 0.000 1.182 311 A CA 1.821 54.061 52.037 0.339 0.000 0.633 311 A CB -0.931 18.184 19.000 0.191 0.000 0.819 311 A HN 0.422 nan 8.150 nan 0.000 0.448 312 F N 0.567 120.612 119.950 0.158 0.000 2.046 312 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 312 F C 2.024 177.884 175.800 0.100 0.000 1.123 312 F CA 2.017 60.083 58.000 0.110 0.000 1.199 312 F CB -0.272 38.771 39.000 0.072 0.000 0.972 312 F HN 0.143 nan 8.300 nan 0.000 0.474 313 L N -1.066 120.260 121.223 0.171 0.000 2.129 313 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 313 L C 2.222 178.969 176.870 -0.205 0.000 1.087 313 L CA 1.491 56.311 54.840 -0.033 0.000 0.757 313 L CB -0.726 41.387 42.059 0.090 0.000 0.896 313 L HN 0.210 nan 8.230 nan 0.000 0.434 314 F N -2.229 117.591 119.950 -0.217 0.000 2.656 314 F HA 0.134 4.660 4.527 -0.001 0.000 0.291 314 F C 0.839 176.178 175.800 -0.770 0.000 1.122 314 F CA -0.047 57.653 58.000 -0.501 0.000 1.427 314 F CB 0.411 39.000 39.000 -0.685 0.000 1.125 314 F HN -0.170 nan 8.300 nan 0.000 0.583 315 F N 0.000 119.876 119.950 -0.124 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 315 F CA 0.000 57.895 58.000 -0.176 0.000 1.383 315 F CB 0.000 38.869 39.000 -0.218 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574