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 1s8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.668 174.900 -0.386 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 2 S N 0.075 115.547 115.700 -0.381 0.000 2.593 2 S HA 0.613 5.083 4.470 0.000 0.000 0.269 2 S C -0.464 173.739 174.600 -0.663 0.000 1.334 2 S CA -0.185 57.767 58.200 -0.413 0.000 1.015 2 S CB 0.332 63.393 63.200 -0.233 0.000 0.912 2 S HN 0.508 nan 8.310 nan 0.000 0.541 3 H N -0.156 118.766 119.070 -0.247 0.000 2.985 3 H HA 0.602 5.158 4.556 0.000 0.000 0.360 3 H C -0.621 174.640 175.328 -0.112 0.000 1.221 3 H CA -0.629 55.301 56.048 -0.196 0.000 1.121 3 H CB 1.894 31.458 29.762 -0.331 0.000 1.854 3 H HN 0.703 nan 8.280 nan 0.000 0.551 4 S N 0.875 116.645 115.700 0.117 0.000 2.607 4 S HA 0.650 5.120 4.470 0.000 0.000 0.273 4 S C -0.816 173.885 174.600 0.169 0.000 1.148 4 S CA -0.966 57.309 58.200 0.125 0.000 0.833 4 S CB 2.842 66.113 63.200 0.118 0.000 1.130 4 S HN 0.598 nan 8.310 nan 0.000 0.470 5 M N 1.866 121.589 119.600 0.204 0.000 2.327 5 M HA 0.630 5.110 4.480 0.000 0.000 0.298 5 M C -1.559 174.873 176.300 0.219 0.000 1.065 5 M CA -0.314 55.133 55.300 0.246 0.000 0.916 5 M CB 1.622 34.409 32.600 0.311 0.000 1.630 5 M HN 0.857 nan 8.290 nan 0.000 0.442 6 R N 3.433 124.012 120.500 0.132 0.000 2.698 6 R HA 0.490 4.830 4.340 0.000 0.000 0.275 6 R C -2.095 174.035 176.300 -0.284 0.000 1.001 6 R CA -0.749 55.321 56.100 -0.050 0.000 0.896 6 R CB 2.284 32.489 30.300 -0.159 0.000 1.218 6 R HN 0.725 nan 8.270 nan 0.000 0.462 7 Y N 0.939 121.006 120.300 -0.388 0.000 2.391 7 Y HA 0.473 5.023 4.550 0.000 0.000 0.341 7 Y C -0.622 174.730 175.900 -0.912 0.000 0.965 7 Y CA -0.663 57.091 58.100 -0.577 0.000 1.067 7 Y CB 1.735 39.776 38.460 -0.698 0.000 1.199 7 Y HN 0.378 nan 8.280 nan 0.000 0.450 8 F N 3.541 123.161 119.950 -0.551 0.000 2.482 8 F HA 0.628 5.155 4.527 0.000 0.000 0.331 8 F C -1.060 174.321 175.800 -0.698 0.000 1.115 8 F CA -1.194 56.559 58.000 -0.411 0.000 0.955 8 F CB 1.157 40.040 39.000 -0.195 0.000 1.136 8 F HN 0.203 nan 8.300 nan 0.000 0.452 9 F N 0.456 120.456 119.950 0.083 0.000 2.556 9 F HA 0.666 5.193 4.527 0.000 0.000 0.314 9 F C -0.249 175.525 175.800 -0.042 0.000 1.106 9 F CA -0.835 57.118 58.000 -0.077 0.000 0.911 9 F CB 2.468 41.455 39.000 -0.020 0.000 1.190 9 F HN 0.229 nan 8.300 nan 0.000 0.448 10 T N 1.319 115.877 114.554 0.007 0.000 2.881 10 T HA 0.558 4.908 4.350 0.000 0.000 0.290 10 T C -0.928 173.839 174.700 0.111 0.000 1.000 10 T CA -0.864 61.277 62.100 0.068 0.000 0.978 10 T CB 1.735 70.610 68.868 0.013 0.000 0.997 10 T HN 0.458 nan 8.240 nan 0.000 0.443 11 S N 1.972 117.826 115.700 0.257 0.000 2.647 11 S HA 0.623 5.093 4.470 0.000 0.000 0.300 11 S C -0.590 174.148 174.600 0.230 0.000 1.129 11 S CA -0.645 57.750 58.200 0.325 0.000 1.029 11 S CB 1.229 64.713 63.200 0.473 0.000 1.007 11 S HN 0.530 nan 8.310 nan 0.000 0.484 12 V N 3.644 123.665 119.914 0.178 0.000 2.409 12 V HA 0.484 4.604 4.120 0.000 0.000 0.291 12 V C 0.386 176.555 176.094 0.126 0.000 1.020 12 V CA -0.915 61.462 62.300 0.128 0.000 0.848 12 V CB 1.552 33.421 31.823 0.076 0.000 0.990 12 V HN 0.952 nan 8.190 nan 0.000 0.430 13 S N 5.683 121.462 115.700 0.131 0.000 2.576 13 S HA 0.476 4.946 4.470 0.000 0.000 0.276 13 S C -0.010 174.636 174.600 0.077 0.000 1.339 13 S CA -0.670 57.600 58.200 0.118 0.000 1.039 13 S CB 0.775 64.064 63.200 0.148 0.000 0.902 13 S HN 0.625 nan 8.310 nan 0.000 0.516 14 R N 2.345 122.886 120.500 0.067 0.000 2.494 14 R HA 0.291 4.631 4.340 0.000 0.000 0.284 14 R C -2.067 174.258 176.300 0.042 0.000 1.525 14 R CA -2.029 54.097 56.100 0.044 0.000 1.460 14 R CB 0.630 30.954 30.300 0.041 0.000 1.134 14 R HN 0.593 nan 8.270 nan 0.000 0.592 15 P HA -0.191 nan 4.420 nan 0.000 0.217 15 P C 1.337 178.655 177.300 0.029 0.000 1.151 15 P CA 1.478 64.603 63.100 0.041 0.000 0.849 15 P CB 0.297 32.023 31.700 0.043 0.000 0.787 16 G N -0.297 108.516 108.800 0.022 0.000 2.440 16 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 16 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 16 G C 0.981 175.892 174.900 0.018 0.000 1.154 16 G CA 0.382 45.492 45.100 0.017 0.000 0.767 16 G HN 0.419 nan 8.290 nan 0.000 0.552 17 R N -2.201 118.312 120.500 0.022 0.000 2.736 17 R HA 0.470 4.810 4.340 0.000 0.000 0.250 17 R C -0.003 176.312 176.300 0.026 0.000 1.098 17 R CA 0.209 56.322 56.100 0.021 0.000 0.978 17 R CB 0.237 30.547 30.300 0.017 0.000 1.263 17 R HN 1.084 nan 8.270 nan 0.000 0.460 18 G N 2.533 111.349 108.800 0.027 0.000 2.681 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 18 G C -0.825 174.100 174.900 0.041 0.000 1.353 18 G CA 0.018 45.137 45.100 0.032 0.000 0.872 18 G HN 0.829 nan 8.290 nan 0.000 0.557 19 E N 0.046 120.275 120.200 0.048 0.000 2.254 19 E HA 0.645 4.995 4.350 0.000 0.000 0.261 19 E C -2.560 174.088 176.600 0.080 0.000 1.051 19 E CA -1.840 54.596 56.400 0.060 0.000 0.902 19 E CB 0.735 30.469 29.700 0.057 0.000 1.168 19 E HN 0.376 nan 8.360 nan 0.000 0.423 20 P HA -0.021 nan 4.420 nan 0.000 0.267 20 P C -0.759 176.634 177.300 0.155 0.000 1.201 20 P CA -0.171 63.008 63.100 0.131 0.000 0.775 20 P CB 0.388 32.187 31.700 0.164 0.000 0.854 21 R N 2.339 122.930 120.500 0.151 0.000 2.265 21 R HA 0.452 4.793 4.340 0.000 0.000 0.314 21 R C -1.587 174.859 176.300 0.244 0.000 1.053 21 R CA -0.164 56.027 56.100 0.152 0.000 0.931 21 R CB -0.643 29.710 30.300 0.088 0.000 1.024 21 R HN 0.384 nan 8.270 nan 0.000 0.457 22 F N 6.750 126.762 119.950 0.102 0.000 2.493 22 F HA 0.545 5.072 4.527 0.000 0.000 0.329 22 F C -1.148 174.745 175.800 0.156 0.000 1.126 22 F CA -1.293 56.789 58.000 0.138 0.000 0.937 22 F CB 1.095 40.202 39.000 0.179 0.000 1.146 22 F HN 0.537 nan 8.300 nan 0.000 0.442 23 I N 3.558 123.802 120.570 -0.543 0.000 2.533 23 I HA 0.932 5.102 4.170 0.000 0.000 0.290 23 I C -1.331 174.412 176.117 -0.623 0.000 1.056 23 I CA -0.849 60.190 61.300 -0.435 0.000 1.057 23 I CB 1.831 39.710 38.000 -0.203 0.000 1.240 23 I HN 0.710 nan 8.210 nan 0.000 0.423 24 A N 5.369 127.944 122.820 -0.408 0.000 2.414 24 A HA 0.934 5.254 4.320 0.000 0.000 0.306 24 A C -0.692 176.768 177.584 -0.208 0.000 1.054 24 A CA -0.605 51.213 52.037 -0.365 0.000 0.724 24 A CB 1.905 20.787 19.000 -0.196 0.000 1.267 24 A HN 1.453 nan 8.150 nan 0.000 0.418 25 V N -0.659 119.121 119.914 -0.222 0.000 2.925 25 V HA 0.992 5.112 4.120 0.000 0.000 0.311 25 V C 0.024 176.055 176.094 -0.105 0.000 1.104 25 V CA -0.103 62.112 62.300 -0.141 0.000 0.954 25 V CB 1.501 33.287 31.823 -0.063 0.000 1.022 25 V HN 1.568 nan 8.190 nan 0.000 0.427 26 G N 1.796 110.396 108.800 -0.334 0.000 2.452 26 G HA2 0.732 4.692 3.960 0.000 0.000 0.324 26 G HA3 0.732 4.692 3.960 0.000 0.000 0.324 26 G C -2.008 172.711 174.900 -0.300 0.000 1.214 26 G CA -0.673 44.081 45.100 -0.577 0.000 0.947 26 G HN 0.701 nan 8.290 nan 0.000 0.478 27 Y N 0.005 120.382 120.300 0.129 0.000 2.512 27 Y HA 0.562 5.112 4.550 0.000 0.000 0.348 27 Y C -0.253 175.904 175.900 0.428 0.000 0.990 27 Y CA -0.812 57.523 58.100 0.391 0.000 1.033 27 Y CB 2.947 41.583 38.460 0.293 0.000 1.259 27 Y HN 0.391 nan 8.280 nan 0.000 0.461 28 V N 3.868 124.099 119.914 0.528 0.000 2.444 28 V HA 0.302 4.422 4.120 0.000 0.000 0.294 28 V C -0.287 176.018 176.094 0.351 0.000 1.022 28 V CA -0.757 61.719 62.300 0.294 0.000 0.850 28 V CB 1.069 32.931 31.823 0.066 0.000 0.992 28 V HN 0.987 nan 8.190 nan 0.000 0.426 29 D N 3.348 123.919 120.400 0.284 0.000 3.740 29 D HA -0.239 4.401 4.640 0.000 0.000 0.147 29 D C 0.508 176.984 176.300 0.292 0.000 0.885 29 D CA 1.889 56.039 54.000 0.250 0.000 1.051 29 D CB -0.275 40.701 40.800 0.293 0.000 0.480 29 D HN 0.702 nan 8.370 nan 0.000 0.469 30 D N 0.613 121.211 120.400 0.329 0.000 2.427 30 D HA 0.165 4.805 4.640 0.000 0.000 0.224 30 D C -0.382 176.334 176.300 0.693 0.000 1.157 30 D CA 0.375 54.611 54.000 0.394 0.000 0.828 30 D CB 0.255 41.152 40.800 0.161 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 0.878 115.838 114.554 0.676 0.000 2.772 31 T HA 0.184 4.534 4.350 0.000 0.000 0.288 31 T C 0.032 174.925 174.700 0.321 0.000 0.994 31 T CA -0.538 61.877 62.100 0.525 0.000 0.951 31 T CB 2.322 71.489 68.868 0.498 0.000 0.933 31 T HN -0.046 nan 8.240 nan 0.000 0.447 32 Q N 2.572 122.300 119.800 -0.119 0.000 2.304 32 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 32 Q C -0.151 175.757 176.000 -0.153 0.000 0.965 32 Q CA -0.195 55.221 55.803 -0.646 0.000 0.898 32 Q CB 0.332 28.553 28.738 -0.862 0.000 1.196 32 Q HN 0.821 nan 8.270 nan 0.000 0.402 33 F N 2.559 122.303 119.950 -0.344 0.000 2.784 33 F HA 0.318 4.845 4.527 0.000 0.000 0.323 33 F C -0.464 175.189 175.800 -0.244 0.000 1.085 33 F CA -0.386 57.380 58.000 -0.390 0.000 1.196 33 F CB 0.218 38.873 39.000 -0.575 0.000 1.053 33 F HN 0.188 nan 8.300 nan 0.000 0.578 34 V N 0.166 119.664 119.914 -0.692 0.000 3.206 34 V HA 0.892 5.012 4.120 0.000 0.000 0.305 34 V C -0.947 174.982 176.094 -0.274 0.000 1.257 34 V CA -1.154 60.921 62.300 -0.376 0.000 1.057 34 V CB 1.987 33.609 31.823 -0.335 0.000 1.075 34 V HN 0.623 nan 8.190 nan 0.000 0.443 35 R N 0.976 121.419 120.500 -0.094 0.000 2.712 35 R HA 0.825 5.165 4.340 0.000 0.000 0.272 35 R C -2.332 174.022 176.300 0.091 0.000 1.032 35 R CA -0.681 55.385 56.100 -0.056 0.000 0.874 35 R CB 1.751 31.984 30.300 -0.112 0.000 1.256 35 R HN 1.092 nan 8.270 nan 0.000 0.468 36 F N 1.410 121.318 119.950 -0.069 0.000 2.605 36 F HA 0.435 4.962 4.527 0.000 0.000 0.320 36 F C -1.830 173.952 175.800 -0.029 0.000 1.159 36 F CA -0.556 57.443 58.000 -0.000 0.000 0.999 36 F CB 2.340 41.396 39.000 0.094 0.000 1.258 36 F HN 0.711 nan 8.300 nan 0.000 0.464 37 D N 2.999 123.032 120.400 -0.611 0.000 2.542 37 D HA 0.183 4.823 4.640 0.000 0.000 0.252 37 D C 0.663 176.671 176.300 -0.486 0.000 1.222 37 D CA 0.064 53.847 54.000 -0.362 0.000 0.895 37 D CB 2.055 42.718 40.800 -0.229 0.000 1.207 37 D HN 0.534 nan 8.370 nan 0.000 0.558 38 S N 2.502 118.105 115.700 -0.161 0.000 2.465 38 S HA -0.192 4.278 4.470 0.000 0.000 0.241 38 S C 1.089 175.656 174.600 -0.054 0.000 1.000 38 S CA 0.915 59.112 58.200 -0.005 0.000 0.964 38 S CB 0.092 63.452 63.200 0.267 0.000 0.763 38 S HN 0.370 nan 8.310 nan 0.000 0.512 39 D N 1.686 122.039 120.400 -0.078 0.000 2.348 39 D HA 0.427 5.067 4.640 0.000 0.000 0.211 39 D C 0.813 177.057 176.300 -0.093 0.000 0.998 39 D CA 0.592 54.555 54.000 -0.060 0.000 0.873 39 D CB 0.146 40.919 40.800 -0.045 0.000 0.925 39 D HN 0.623 nan 8.370 nan 0.000 0.524 40 A N -0.096 122.629 122.820 -0.159 0.000 2.287 40 A HA 0.608 4.928 4.320 0.000 0.000 0.273 40 A C 1.401 178.910 177.584 -0.126 0.000 1.091 40 A CA 0.232 52.177 52.037 -0.153 0.000 0.817 40 A CB 0.800 19.678 19.000 -0.204 0.000 1.069 40 A HN 0.106 nan 8.150 nan 0.000 0.492 41 A N 0.358 123.122 122.820 -0.094 0.000 1.968 41 A HA 0.005 4.325 4.320 0.000 0.000 0.217 41 A C 2.342 179.892 177.584 -0.056 0.000 1.169 41 A CA 2.069 54.068 52.037 -0.064 0.000 0.638 41 A CB -0.972 17.998 19.000 -0.051 0.000 0.812 41 A HN 1.596 nan 8.150 nan 0.000 0.446 42 S N -1.737 113.917 115.700 -0.075 0.000 2.402 42 S HA -0.155 4.315 4.470 0.000 0.000 0.229 42 S C 0.905 175.503 174.600 -0.004 0.000 1.021 42 S CA 1.156 59.328 58.200 -0.045 0.000 0.974 42 S CB -0.274 62.890 63.200 -0.061 0.000 0.800 42 S HN 0.513 nan 8.310 nan 0.000 0.484 43 Q N 0.469 120.241 119.800 -0.046 0.000 2.475 43 Q HA -0.127 4.213 4.340 0.000 0.000 0.280 43 Q C -0.653 175.540 176.000 0.322 0.000 1.234 43 Q CA 1.000 56.854 55.803 0.085 0.000 0.873 43 Q CB -1.408 27.403 28.738 0.121 0.000 1.256 43 Q HN 0.711 nan 8.270 nan 0.000 0.475 44 R N -0.594 120.061 120.500 0.259 0.000 2.740 44 R HA 0.518 4.858 4.340 0.000 0.000 0.273 44 R C 0.037 176.603 176.300 0.444 0.000 0.998 44 R CA -1.317 55.000 56.100 0.361 0.000 0.900 44 R CB 0.875 31.280 30.300 0.176 0.000 1.223 44 R HN 0.136 nan 8.270 nan 0.000 0.466 45 M N 1.746 121.628 119.600 0.470 0.000 2.238 45 M HA 0.079 4.559 4.480 0.000 0.000 0.350 45 M C -0.518 175.981 176.300 0.331 0.000 1.321 45 M CA 1.176 56.746 55.300 0.450 0.000 1.097 45 M CB 0.295 33.120 32.600 0.375 0.000 1.713 45 M HN 0.381 nan 8.290 nan 0.000 0.455 46 E N 6.293 126.601 120.200 0.180 0.000 2.256 46 E HA 0.542 4.892 4.350 0.000 0.000 0.267 46 E C -2.543 174.033 176.600 -0.039 0.000 0.892 46 E CA -2.094 54.265 56.400 -0.069 0.000 0.775 46 E CB 1.461 31.094 29.700 -0.112 0.000 1.207 46 E HN 0.485 nan 8.360 nan 0.000 0.420 47 P HA 0.175 nan 4.420 nan 0.000 0.278 47 P C -0.414 176.804 177.300 -0.136 0.000 1.238 47 P CA -0.260 62.793 63.100 -0.078 0.000 0.794 47 P CB 1.157 32.736 31.700 -0.202 0.000 0.955 48 R N 0.790 121.198 120.500 -0.154 0.000 2.549 48 R HA 0.487 4.827 4.340 0.000 0.000 0.361 48 R C -0.016 176.153 176.300 -0.218 0.000 0.969 48 R CA -0.184 55.807 56.100 -0.182 0.000 1.158 48 R CB 1.229 31.412 30.300 -0.195 0.000 1.456 48 R HN 0.541 nan 8.270 nan 0.000 0.540 49 A N 1.547 124.173 122.820 -0.325 0.000 2.486 49 A HA 0.527 4.847 4.320 0.000 0.000 0.300 49 A C -2.170 175.115 177.584 -0.498 0.000 1.048 49 A CA -1.280 50.469 52.037 -0.480 0.000 0.696 49 A CB 1.847 20.319 19.000 -0.879 0.000 1.278 49 A HN -0.192 nan 8.150 nan 0.000 0.405 50 P HA -0.160 nan 4.420 nan 0.000 0.215 50 P C 1.342 178.600 177.300 -0.069 0.000 1.153 50 P CA 1.665 64.687 63.100 -0.130 0.000 0.853 50 P CB -0.208 31.485 31.700 -0.010 0.000 0.788 51 W N -0.290 121.036 121.300 0.044 0.000 2.611 51 W HA 0.029 4.690 4.660 0.000 0.000 0.251 51 W C 1.328 177.889 176.519 0.070 0.000 1.265 51 W CA -0.202 57.170 57.345 0.045 0.000 1.295 51 W CB -1.337 28.134 29.460 0.019 0.000 1.129 51 W HN -0.104 nan 8.180 nan 0.000 0.630 52 I N 1.524 121.963 120.570 -0.218 0.000 3.603 52 I HA -0.012 4.159 4.170 0.000 0.000 0.297 52 I C 2.005 178.254 176.117 0.220 0.000 1.269 52 I CA 0.792 62.080 61.300 -0.020 0.000 1.361 52 I CB -0.272 37.643 38.000 -0.141 0.000 1.063 52 I HN -0.140 nan 8.210 nan 0.000 0.448 53 E N -0.052 120.240 120.200 0.154 0.000 2.516 53 E HA -0.190 4.160 4.350 0.000 0.000 0.199 53 E C 1.619 178.356 176.600 0.228 0.000 1.069 53 E CA 0.368 56.894 56.400 0.209 0.000 0.876 53 E CB -0.028 29.705 29.700 0.056 0.000 0.843 53 E HN 0.651 nan 8.360 nan 0.000 0.530 54 Q N 0.601 120.520 119.800 0.198 0.000 2.230 54 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 54 Q C 0.281 176.386 176.000 0.176 0.000 0.963 54 Q CA 0.479 56.384 55.803 0.169 0.000 0.866 54 Q CB 0.243 29.074 28.738 0.154 0.000 0.931 54 Q HN 0.167 nan 8.270 nan 0.000 0.452 55 E N 0.975 121.273 120.200 0.164 0.000 2.413 55 E HA 0.071 4.421 4.350 0.000 0.000 0.263 55 E C 0.254 177.020 176.600 0.277 0.000 1.015 55 E CA 0.261 56.701 56.400 0.066 0.000 0.916 55 E CB 0.465 29.864 29.700 -0.502 0.000 0.947 55 E HN 0.219 nan 8.360 nan 0.000 0.440 56 G N 2.709 111.650 108.800 0.236 0.000 2.621 56 G HA2 0.179 4.139 3.960 0.000 0.000 0.271 56 G HA3 0.179 4.139 3.960 0.000 0.000 0.271 56 G C -1.592 173.537 174.900 0.381 0.000 1.236 56 G CA -0.979 44.290 45.100 0.282 0.000 0.958 56 G HN 0.281 nan 8.290 nan 0.000 0.512 57 P HA -0.147 nan 4.420 nan 0.000 0.216 57 P C 1.863 179.329 177.300 0.277 0.000 1.153 57 P CA 1.686 64.985 63.100 0.331 0.000 0.858 57 P CB 0.143 31.969 31.700 0.210 0.000 0.789 58 E N -0.832 119.493 120.200 0.208 0.000 2.160 58 E HA -0.256 4.094 4.350 0.000 0.000 0.195 58 E C 2.080 178.757 176.600 0.128 0.000 0.991 58 E CA 1.422 57.914 56.400 0.155 0.000 0.810 58 E CB -1.621 28.167 29.700 0.145 0.000 0.742 58 E HN 0.366 nan 8.360 nan 0.000 0.466 59 Y N 0.762 121.063 120.300 0.002 0.000 2.089 59 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 59 Y C 2.083 177.821 175.900 -0.270 0.000 1.139 59 Y CA 2.003 59.996 58.100 -0.179 0.000 1.123 59 Y CB -0.687 37.580 38.460 -0.321 0.000 0.980 59 Y HN -0.041 nan 8.280 nan 0.000 0.493 60 W N 0.771 122.193 121.300 0.204 0.000 2.350 60 W HA -0.153 4.507 4.660 0.000 0.000 0.289 60 W C 2.031 178.547 176.519 -0.005 0.000 1.215 60 W CA 1.250 58.644 57.345 0.083 0.000 1.236 60 W CB -0.474 29.084 29.460 0.165 0.000 1.130 60 W HN 0.122 nan 8.180 nan 0.000 0.541 61 D N -0.669 119.835 120.400 0.172 0.000 2.097 61 D HA -0.097 4.543 4.640 0.000 0.000 0.197 61 D C 2.479 178.779 176.300 0.000 0.000 0.984 61 D CA 1.880 55.938 54.000 0.098 0.000 0.826 61 D CB -0.944 39.914 40.800 0.097 0.000 0.973 61 D HN 0.115 nan 8.370 nan 0.000 0.460 62 G N 0.562 109.319 108.800 -0.072 0.000 2.402 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 62 G C 1.498 176.278 174.900 -0.200 0.000 1.162 62 G CA 0.479 45.501 45.100 -0.130 0.000 0.777 62 G HN 0.133 nan 8.290 nan 0.000 0.539 63 E N 0.501 120.506 120.200 -0.324 0.000 2.106 63 E HA -0.074 4.276 4.350 0.000 0.000 0.192 63 E C 2.743 179.244 176.600 -0.165 0.000 0.984 63 E CA 1.200 57.401 56.400 -0.331 0.000 0.806 63 E CB -0.758 28.629 29.700 -0.521 0.000 0.750 63 E HN 0.316 nan 8.360 nan 0.000 0.458 64 T N 1.268 115.789 114.554 -0.056 0.000 2.674 64 T HA -0.167 4.183 4.350 0.000 0.000 0.265 64 T C 1.961 176.602 174.700 -0.099 0.000 1.039 64 T CA 1.566 63.658 62.100 -0.014 0.000 1.150 64 T CB -0.145 68.785 68.868 0.103 0.000 0.864 64 T HN 0.175 nan 8.240 nan 0.000 0.427 65 R N 1.167 121.627 120.500 -0.066 0.000 2.096 65 R HA -0.140 4.200 4.340 0.000 0.000 0.240 65 R C 2.255 178.499 176.300 -0.095 0.000 1.139 65 R CA 1.723 57.781 56.100 -0.069 0.000 0.952 65 R CB -0.109 30.163 30.300 -0.046 0.000 0.854 65 R HN 0.317 nan 8.270 nan 0.000 0.436 66 K N -0.233 120.105 120.400 -0.103 0.000 2.057 66 K HA -0.085 4.235 4.320 0.000 0.000 0.206 66 K C 2.007 178.590 176.600 -0.028 0.000 1.050 66 K CA 1.288 57.542 56.287 -0.055 0.000 0.935 66 K CB -0.200 32.252 32.500 -0.080 0.000 0.715 66 K HN 0.061 nan 8.250 nan 0.000 0.439 67 V N 1.754 121.541 119.914 -0.212 0.000 2.515 67 V HA -0.229 3.891 4.120 0.000 0.000 0.250 67 V C 1.801 177.675 176.094 -0.367 0.000 1.058 67 V CA 1.702 63.823 62.300 -0.298 0.000 1.064 67 V CB -0.188 31.411 31.823 -0.374 0.000 0.675 67 V HN 0.254 nan 8.190 nan 0.000 0.461 68 K N -0.115 120.052 120.400 -0.388 0.000 2.057 68 K HA -0.053 4.267 4.320 0.000 0.000 0.206 68 K C 2.254 178.711 176.600 -0.238 0.000 1.050 68 K CA 1.328 57.408 56.287 -0.346 0.000 0.935 68 K CB -0.385 31.996 32.500 -0.199 0.000 0.715 68 K HN 0.527 nan 8.250 nan 0.000 0.439 69 A N 1.025 123.762 122.820 -0.138 0.000 1.933 69 A HA -0.204 4.116 4.320 0.000 0.000 0.218 69 A C 1.683 179.183 177.584 -0.141 0.000 1.175 69 A CA 1.592 53.559 52.037 -0.115 0.000 0.628 69 A CB -0.702 18.245 19.000 -0.088 0.000 0.814 69 A HN 0.279 nan 8.150 nan 0.000 0.444 70 H N -0.820 118.092 119.070 -0.263 0.000 2.321 70 H HA -0.079 4.477 4.556 0.000 0.000 0.300 70 H C 2.649 177.734 175.328 -0.404 0.000 1.087 70 H CA 1.634 57.525 56.048 -0.261 0.000 1.319 70 H CB -0.338 29.250 29.762 -0.290 0.000 1.379 70 H HN 0.493 nan 8.280 nan 0.000 0.501 71 S N -0.257 115.000 115.700 -0.738 0.000 2.365 71 S HA -0.239 4.231 4.470 0.000 0.000 0.225 71 S C 2.079 176.449 174.600 -0.385 0.000 1.039 71 S CA 1.437 58.960 58.200 -1.129 0.000 1.033 71 S CB -0.073 62.502 63.200 -1.042 0.000 0.887 71 S HN 0.375 nan 8.310 nan 0.000 0.447 72 Q N 0.316 119.977 119.800 -0.231 0.000 2.084 72 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 72 Q C 2.431 178.402 176.000 -0.048 0.000 0.978 72 Q CA 1.753 57.492 55.803 -0.107 0.000 0.844 72 Q CB -1.434 27.249 28.738 -0.093 0.000 0.898 72 Q HN 0.561 nan 8.270 nan 0.000 0.426 73 T N 0.414 114.944 114.554 -0.040 0.000 2.720 73 T HA -0.164 4.186 4.350 0.000 0.000 0.268 73 T C 1.528 176.250 174.700 0.036 0.000 1.037 73 T CA 1.737 63.829 62.100 -0.013 0.000 1.144 73 T CB -0.263 68.581 68.868 -0.040 0.000 0.864 73 T HN 0.383 nan 8.240 nan 0.000 0.444 74 H N 0.457 119.524 119.070 -0.005 0.000 2.387 74 H HA 0.071 4.628 4.556 0.000 0.000 0.299 74 H C 2.403 177.774 175.328 0.071 0.000 1.090 74 H CA 1.348 57.456 56.048 0.100 0.000 1.332 74 H CB -0.126 29.737 29.762 0.168 0.000 1.386 74 H HN 0.203 nan 8.280 nan 0.000 0.516 75 R N 0.491 121.066 120.500 0.124 0.000 2.073 75 R HA -0.113 4.227 4.340 0.000 0.000 0.234 75 R C 1.871 178.188 176.300 0.028 0.000 1.134 75 R CA 1.487 57.631 56.100 0.074 0.000 0.952 75 R CB -0.361 29.958 30.300 0.033 0.000 0.850 75 R HN 0.180 nan 8.270 nan 0.000 0.433 76 V N 1.845 121.756 119.914 -0.005 0.000 2.295 76 V HA -0.233 3.888 4.120 0.000 0.000 0.246 76 V C 1.742 177.785 176.094 -0.085 0.000 1.049 76 V CA 2.116 64.388 62.300 -0.046 0.000 1.024 76 V CB -0.510 31.279 31.823 -0.055 0.000 0.648 76 V HN 0.391 nan 8.190 nan 0.000 0.447 77 D N 0.130 120.482 120.400 -0.079 0.000 2.123 77 D HA -0.175 4.465 4.640 0.000 0.000 0.196 77 D C 2.137 178.342 176.300 -0.158 0.000 0.992 77 D CA 1.258 55.169 54.000 -0.149 0.000 0.833 77 D CB -0.349 40.395 40.800 -0.093 0.000 0.954 77 D HN 0.335 nan 8.370 nan 0.000 0.455 78 L N 0.594 121.801 121.223 -0.026 0.000 2.042 78 L HA -0.143 4.197 4.340 0.000 0.000 0.210 78 L C 2.560 179.397 176.870 -0.055 0.000 1.076 78 L CA 1.592 56.447 54.840 0.026 0.000 0.749 78 L CB -0.639 41.497 42.059 0.128 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.432 79 G N -1.277 107.479 108.800 -0.072 0.000 2.414 79 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 79 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 79 G C 1.540 176.317 174.900 -0.204 0.000 1.188 79 G CA 1.149 46.192 45.100 -0.095 0.000 0.783 79 G HN 0.282 nan 8.290 nan 0.000 0.537 80 T N 1.574 115.947 114.554 -0.301 0.000 2.665 80 T HA -0.107 4.243 4.350 0.000 0.000 0.268 80 T C 2.416 176.638 174.700 -0.797 0.000 1.035 80 T CA 1.185 62.959 62.100 -0.545 0.000 1.151 80 T CB -0.255 68.251 68.868 -0.602 0.000 0.862 80 T HN 0.143 nan 8.240 nan 0.000 0.438 81 L N 0.272 121.104 121.223 -0.651 0.000 2.141 81 L HA 0.002 4.342 4.340 0.000 0.000 0.209 81 L C 2.881 179.574 176.870 -0.296 0.000 1.094 81 L CA 1.009 55.471 54.840 -0.629 0.000 0.763 81 L CB -0.472 41.011 42.059 -0.960 0.000 0.908 81 L HN 0.134 nan 8.230 nan 0.000 0.437 82 R N 0.375 120.753 120.500 -0.203 0.000 2.096 82 R HA -0.147 4.193 4.340 0.000 0.000 0.235 82 R C 2.174 178.457 176.300 -0.029 0.000 1.127 82 R CA 1.551 57.612 56.100 -0.066 0.000 0.968 82 R CB -0.371 29.910 30.300 -0.032 0.000 0.861 82 R HN 0.414 nan 8.270 nan 0.000 0.440 83 G N -0.375 108.365 108.800 -0.100 0.000 2.394 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 83 G C 1.038 175.961 174.900 0.040 0.000 1.176 83 G CA 0.275 45.350 45.100 -0.041 0.000 0.786 83 G HN 0.252 nan 8.290 nan 0.000 0.533 84 Y N 0.226 120.411 120.300 -0.192 0.000 2.151 84 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 84 Y C 2.320 178.007 175.900 -0.354 0.000 1.166 84 Y CA 0.341 58.246 58.100 -0.325 0.000 1.163 84 Y CB -0.924 37.226 38.460 -0.515 0.000 0.974 84 Y HN 0.303 nan 8.280 nan 0.000 0.511 85 Y N -0.283 120.083 120.300 0.110 0.000 2.490 85 Y HA 0.087 4.637 4.550 0.000 0.000 0.281 85 Y C 0.932 176.867 175.900 0.058 0.000 1.174 85 Y CA -0.027 58.123 58.100 0.084 0.000 1.295 85 Y CB -0.632 37.895 38.460 0.112 0.000 1.062 85 Y HN 0.122 nan 8.280 nan 0.000 0.522 86 N N 1.548 120.330 118.700 0.138 0.000 2.696 86 N HA -0.236 4.505 4.740 0.000 0.000 0.256 86 N C -0.912 174.664 175.510 0.110 0.000 1.031 86 N CA 0.501 53.609 53.050 0.096 0.000 0.730 86 N CB -0.798 37.736 38.487 0.077 0.000 0.894 86 N HN 0.490 nan 8.380 nan 0.000 0.544 87 Q N -0.287 119.579 119.800 0.109 0.000 2.248 87 Q HA 0.504 4.844 4.340 0.000 0.000 0.263 87 Q C 0.078 176.141 176.000 0.104 0.000 1.007 87 Q CA -0.778 55.093 55.803 0.113 0.000 0.877 87 Q CB 1.524 30.316 28.738 0.091 0.000 1.315 87 Q HN 0.373 nan 8.270 nan 0.000 0.454 88 S N 0.163 115.937 115.700 0.124 0.000 2.576 88 S HA -0.030 4.440 4.470 0.000 0.000 0.272 88 S C 0.444 175.116 174.600 0.120 0.000 1.352 88 S CA 0.058 58.320 58.200 0.103 0.000 1.021 88 S CB 0.491 63.747 63.200 0.093 0.000 0.887 88 S HN 0.625 nan 8.310 nan 0.000 0.542 89 E N 1.739 121.991 120.200 0.087 0.000 2.489 89 E HA 0.132 4.482 4.350 0.000 0.000 0.193 89 E C 1.566 178.215 176.600 0.082 0.000 1.057 89 E CA 0.437 56.888 56.400 0.085 0.000 0.866 89 E CB 0.016 29.750 29.700 0.055 0.000 0.916 89 E HN 0.691 nan 8.360 nan 0.000 0.500 90 A N 1.202 124.066 122.820 0.073 0.000 2.132 90 A HA 0.187 4.507 4.320 0.000 0.000 0.213 90 A C 1.292 178.899 177.584 0.037 0.000 1.154 90 A CA 0.517 52.584 52.037 0.049 0.000 0.753 90 A CB 0.122 19.144 19.000 0.036 0.000 0.826 90 A HN 0.192 nan 8.150 nan 0.000 0.469 91 G N -0.686 108.146 108.800 0.054 0.000 2.437 91 G HA2 0.434 4.394 3.960 0.000 0.000 0.319 91 G HA3 0.434 4.394 3.960 0.000 0.000 0.319 91 G C -0.201 174.641 174.900 -0.096 0.000 1.158 91 G CA 0.167 45.239 45.100 -0.046 0.000 0.899 91 G HN 0.206 nan 8.290 nan 0.000 0.502 92 S N -0.052 115.521 115.700 -0.211 0.000 2.554 92 S HA 0.529 4.999 4.470 0.000 0.000 0.278 92 S C -0.424 173.935 174.600 -0.401 0.000 1.242 92 S CA -0.689 57.414 58.200 -0.161 0.000 1.051 92 S CB 0.301 63.446 63.200 -0.092 0.000 0.986 92 S HN 0.578 nan 8.310 nan 0.000 0.502 93 H N 1.430 120.513 119.070 0.021 0.000 2.894 93 H HA 0.491 5.047 4.556 0.000 0.000 0.368 93 H C -0.745 174.591 175.328 0.013 0.000 1.181 93 H CA -0.585 55.447 56.048 -0.027 0.000 1.146 93 H CB 1.948 31.733 29.762 0.038 0.000 1.839 93 H HN 0.559 nan 8.280 nan 0.000 0.557 94 T N 1.805 116.402 114.554 0.072 0.000 2.861 94 T HA 0.418 4.768 4.350 0.000 0.000 0.287 94 T C -0.166 174.638 174.700 0.173 0.000 1.003 94 T CA -0.810 61.350 62.100 0.099 0.000 0.977 94 T CB 1.536 70.420 68.868 0.027 0.000 0.996 94 T HN 0.453 nan 8.240 nan 0.000 0.448 95 V N 1.208 121.263 119.914 0.235 0.000 2.604 95 V HA 0.793 4.913 4.120 0.000 0.000 0.305 95 V C -0.969 175.191 176.094 0.110 0.000 1.043 95 V CA -0.882 61.547 62.300 0.215 0.000 0.888 95 V CB 1.746 33.728 31.823 0.265 0.000 0.995 95 V HN 0.873 nan 8.190 nan 0.000 0.429 96 Q N 2.521 122.279 119.800 -0.071 0.000 2.397 96 Q HA 0.698 5.038 4.340 0.000 0.000 0.275 96 Q C -1.036 174.846 176.000 -0.197 0.000 1.090 96 Q CA -0.758 55.042 55.803 -0.005 0.000 0.809 96 Q CB 3.375 32.152 28.738 0.065 0.000 1.362 96 Q HN 0.866 nan 8.270 nan 0.000 0.431 97 R N 2.093 122.647 120.500 0.090 0.000 2.698 97 R HA 0.643 4.983 4.340 0.000 0.000 0.275 97 R C -1.811 174.662 176.300 0.289 0.000 1.001 97 R CA -0.598 55.597 56.100 0.159 0.000 0.896 97 R CB 1.794 32.297 30.300 0.337 0.000 1.218 97 R HN 0.610 nan 8.270 nan 0.000 0.462 98 M N 4.603 124.306 119.600 0.171 0.000 2.371 98 M HA 0.352 4.832 4.480 0.000 0.000 0.287 98 M C -2.143 174.234 176.300 0.129 0.000 1.149 98 M CA -0.581 54.708 55.300 -0.018 0.000 0.929 98 M CB 1.973 34.468 32.600 -0.175 0.000 1.683 98 M HN 0.724 nan 8.290 nan 0.000 0.470 99 Y N 1.375 121.745 120.300 0.117 0.000 2.638 99 Y HA 0.920 5.470 4.550 0.000 0.000 0.335 99 Y C -0.652 175.457 175.900 0.348 0.000 1.155 99 Y CA -0.468 57.809 58.100 0.294 0.000 1.046 99 Y CB 1.048 39.787 38.460 0.464 0.000 1.303 99 Y HN 0.946 nan 8.280 nan 0.000 0.460 100 G N -0.584 108.663 108.800 0.745 0.000 2.317 100 G HA2 0.511 4.471 3.960 0.000 0.000 0.293 100 G HA3 0.511 4.471 3.960 0.000 0.000 0.293 100 G C -1.612 173.619 174.900 0.552 0.000 1.287 100 G CA -0.388 45.077 45.100 0.609 0.000 0.850 100 G HN 1.702 nan 8.290 nan 0.000 0.515 101 c N -0.989 117.861 118.600 0.417 0.000 3.090 101 c HA 0.932 5.502 4.570 0.000 0.000 0.305 101 c C -1.402 172.817 174.090 0.214 0.000 1.292 101 c CA -1.157 55.353 56.329 0.302 0.000 1.482 101 c CB 1.756 44.436 42.510 0.284 0.000 1.897 101 c HN 0.749 nan 8.230 nan 0.000 0.469 102 D N 0.794 121.229 120.400 0.058 0.000 2.457 102 D HA 0.668 5.308 4.640 0.000 0.000 0.240 102 D C -0.445 175.773 176.300 -0.136 0.000 1.041 102 D CA -0.118 53.876 54.000 -0.010 0.000 0.861 102 D CB 2.190 42.975 40.800 -0.025 0.000 1.394 102 D HN 0.895 nan 8.370 nan 0.000 0.473 103 V N -1.274 118.566 119.914 -0.123 0.000 2.628 103 V HA 0.942 5.062 4.120 0.000 0.000 0.306 103 V C 0.674 176.650 176.094 -0.196 0.000 1.045 103 V CA -0.786 61.422 62.300 -0.154 0.000 0.905 103 V CB 1.436 33.156 31.823 -0.171 0.000 0.997 103 V HN 0.500 nan 8.190 nan 0.000 0.436 104 G N 1.709 110.415 108.800 -0.156 0.000 2.563 104 G HA2 0.396 4.356 3.960 0.000 0.000 0.283 104 G HA3 0.396 4.356 3.960 0.000 0.000 0.283 104 G C 1.041 175.873 174.900 -0.114 0.000 1.309 104 G CA 0.065 45.087 45.100 -0.129 0.000 1.022 104 G HN 1.435 nan 8.290 nan 0.000 0.501 105 S N -0.608 115.063 115.700 -0.049 0.000 2.440 105 S HA -0.171 4.299 4.470 0.000 0.000 0.238 105 S C 1.475 176.220 174.600 0.242 0.000 1.010 105 S CA 1.797 60.026 58.200 0.048 0.000 0.972 105 S CB -0.252 62.970 63.200 0.037 0.000 0.774 105 S HN 0.665 nan 8.310 nan 0.000 0.501 106 D N -1.182 119.328 120.400 0.183 0.000 2.349 106 D HA -0.055 4.585 4.640 0.000 0.000 0.224 106 D C 0.052 176.588 176.300 0.394 0.000 1.029 106 D CA -0.166 53.977 54.000 0.238 0.000 0.879 106 D CB -0.922 39.952 40.800 0.123 0.000 0.906 106 D HN 0.524 nan 8.370 nan 0.000 0.528 107 W N 0.286 121.604 121.300 0.029 0.000 3.456 107 W HA -0.234 4.426 4.660 0.000 0.000 0.314 107 W C -0.140 176.402 176.519 0.039 0.000 1.192 107 W CA -0.089 57.282 57.345 0.043 0.000 0.654 107 W CB -2.338 27.143 29.460 0.036 0.000 2.251 107 W HN 0.015 nan 8.180 nan 0.000 1.360 108 R N 0.071 120.670 120.500 0.166 0.000 2.668 108 R HA 0.527 4.868 4.340 0.000 0.000 0.279 108 R C 0.236 176.596 176.300 0.099 0.000 0.976 108 R CA -1.287 54.898 56.100 0.141 0.000 0.978 108 R CB 0.621 30.994 30.300 0.122 0.000 1.133 108 R HN -0.136 nan 8.270 nan 0.000 0.484 109 F N 2.345 122.304 119.950 0.015 0.000 2.579 109 F HA -0.143 4.384 4.527 0.000 0.000 0.397 109 F C 0.539 176.329 175.800 -0.017 0.000 1.027 109 F CA 0.367 58.363 58.000 -0.008 0.000 1.217 109 F CB 0.428 39.420 39.000 -0.015 0.000 0.986 109 F HN 0.453 nan 8.300 nan 0.000 0.551 110 L N 6.120 126.778 121.223 -0.941 0.000 2.435 110 L HA 0.395 4.735 4.340 0.000 0.000 0.195 110 L C 0.176 176.387 176.870 -1.099 0.000 1.072 110 L CA 0.998 55.400 54.840 -0.730 0.000 0.833 110 L CB -0.214 41.613 42.059 -0.386 0.000 1.081 110 L HN 0.807 nan 8.230 nan 0.000 0.485 111 R N -1.696 118.009 120.500 -1.326 0.000 2.728 111 R HA 0.600 4.940 4.340 0.000 0.000 0.274 111 R C -1.147 174.847 176.300 -0.510 0.000 1.032 111 R CA -0.463 55.107 56.100 -0.884 0.000 0.866 111 R CB 0.281 30.270 30.300 -0.518 0.000 1.263 111 R HN 0.057 nan 8.270 nan 0.000 0.475 112 G N 0.454 109.122 108.800 -0.219 0.000 2.569 112 G HA2 0.730 4.690 3.960 0.000 0.000 0.300 112 G HA3 0.730 4.690 3.960 0.000 0.000 0.300 112 G C -1.838 172.830 174.900 -0.386 0.000 1.269 112 G CA -0.800 44.242 45.100 -0.097 0.000 0.959 112 G HN 0.385 nan 8.290 nan 0.000 0.478 113 Y N -1.281 119.170 120.300 0.252 0.000 2.581 113 Y HA 0.672 5.222 4.550 0.000 0.000 0.345 113 Y C -0.408 175.714 175.900 0.370 0.000 1.036 113 Y CA -0.919 57.327 58.100 0.243 0.000 1.042 113 Y CB 2.942 41.513 38.460 0.185 0.000 1.289 113 Y HN 0.785 nan 8.280 nan 0.000 0.471 114 H N 1.005 120.331 119.070 0.427 0.000 3.288 114 H HA 0.312 4.868 4.556 0.000 0.000 0.337 114 H C -1.790 173.821 175.328 0.472 0.000 1.363 114 H CA -0.549 55.767 56.048 0.448 0.000 1.641 114 H CB 0.676 30.640 29.762 0.338 0.000 2.077 114 H HN 0.688 nan 8.280 nan 0.000 0.522 115 Q N 3.125 123.044 119.800 0.198 0.000 2.399 115 Q HA 0.438 4.778 4.340 0.000 0.000 0.276 115 Q C -1.490 174.711 176.000 0.335 0.000 1.098 115 Q CA -1.306 54.690 55.803 0.322 0.000 0.827 115 Q CB 2.959 31.859 28.738 0.269 0.000 1.386 115 Q HN 0.453 nan 8.270 nan 0.000 0.443 116 Y N -0.240 120.248 120.300 0.312 0.000 2.492 116 Y HA 0.688 5.238 4.550 0.000 0.000 0.346 116 Y C -1.575 174.528 175.900 0.337 0.000 0.997 116 Y CA -0.542 57.755 58.100 0.328 0.000 1.025 116 Y CB 2.433 41.142 38.460 0.414 0.000 1.263 116 Y HN 0.922 nan 8.280 nan 0.000 0.454 117 A N 3.922 126.936 122.820 0.322 0.000 2.435 117 A HA 0.680 5.000 4.320 0.000 0.000 0.304 117 A C -2.564 175.230 177.584 0.349 0.000 1.064 117 A CA -0.585 51.661 52.037 0.349 0.000 0.727 117 A CB 1.206 20.327 19.000 0.201 0.000 1.284 117 A HN 0.648 nan 8.150 nan 0.000 0.415 118 Y N 1.138 121.556 120.300 0.196 0.000 2.361 118 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 118 Y C -0.243 175.693 175.900 0.060 0.000 0.965 118 Y CA -1.005 57.150 58.100 0.091 0.000 1.091 118 Y CB 1.266 39.737 38.460 0.020 0.000 1.182 118 Y HN 0.884 nan 8.280 nan 0.000 0.450 119 D N 4.515 124.679 120.400 -0.394 0.000 2.701 119 D HA -0.187 4.453 4.640 0.000 0.000 0.235 119 D C 1.166 177.398 176.300 -0.114 0.000 1.155 119 D CA 1.994 55.803 54.000 -0.318 0.000 0.649 119 D CB -1.102 39.418 40.800 -0.467 0.000 1.050 119 D HN 1.260 nan 8.370 nan 0.000 0.425 120 G N -0.725 108.059 108.800 -0.027 0.000 2.148 120 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 120 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 120 G C 0.238 175.166 174.900 0.047 0.000 0.981 120 G CA 0.833 45.941 45.100 0.013 0.000 0.670 120 G HN 0.506 nan 8.290 nan 0.000 0.528 121 K N 0.398 120.848 120.400 0.083 0.000 2.375 121 K HA 0.386 4.706 4.320 0.000 0.000 0.249 121 K C -0.804 175.915 176.600 0.200 0.000 0.942 121 K CA -1.158 55.199 56.287 0.116 0.000 0.806 121 K CB 1.511 34.067 32.500 0.093 0.000 1.227 121 K HN 0.044 nan 8.250 nan 0.000 0.430 122 D N 1.320 121.831 120.400 0.186 0.000 2.548 122 D HA -0.122 4.518 4.640 0.000 0.000 0.231 122 D C 0.096 176.584 176.300 0.313 0.000 1.142 122 D CA 0.863 55.004 54.000 0.234 0.000 0.866 122 D CB 0.453 41.357 40.800 0.173 0.000 1.190 122 D HN 0.518 nan 8.370 nan 0.000 0.469 123 Y N 1.690 122.133 120.300 0.238 0.000 2.972 123 Y HA 0.312 4.862 4.550 0.000 0.000 0.229 123 Y C -0.264 175.731 175.900 0.157 0.000 0.980 123 Y CA -0.011 58.226 58.100 0.228 0.000 1.475 123 Y CB 0.758 39.411 38.460 0.322 0.000 1.459 123 Y HN 0.326 nan 8.280 nan 0.000 0.460 124 I N 0.926 121.637 120.570 0.235 0.000 2.752 124 I HA 0.684 4.854 4.170 0.000 0.000 0.295 124 I C -1.679 174.710 176.117 0.453 0.000 1.219 124 I CA -0.840 60.552 61.300 0.154 0.000 1.030 124 I CB 1.495 39.422 38.000 -0.122 0.000 1.259 124 I HN 0.293 nan 8.210 nan 0.000 0.423 125 A N 6.186 129.305 122.820 0.497 0.000 2.520 125 A HA 0.676 4.996 4.320 0.000 0.000 0.298 125 A C -1.767 176.105 177.584 0.480 0.000 1.051 125 A CA -0.553 51.798 52.037 0.523 0.000 0.690 125 A CB 1.663 20.864 19.000 0.335 0.000 1.281 125 A HN 0.605 nan 8.150 nan 0.000 0.402 126 L N 1.822 123.225 121.223 0.300 0.000 2.380 126 L HA 0.357 4.698 4.340 0.000 0.000 0.273 126 L C 0.442 177.268 176.870 -0.074 0.000 1.138 126 L CA 0.262 54.947 54.840 -0.259 0.000 0.832 126 L CB 0.358 42.201 42.059 -0.360 0.000 1.124 126 L HN 0.684 nan 8.230 nan 0.000 0.454 127 K N 3.247 123.558 120.400 -0.148 0.000 2.120 127 K HA 0.036 4.356 4.320 0.000 0.000 0.245 127 K C 0.735 177.303 176.600 -0.054 0.000 1.024 127 K CA -0.273 55.986 56.287 -0.047 0.000 0.906 127 K CB 0.678 33.151 32.500 -0.045 0.000 1.051 127 K HN 0.712 nan 8.250 nan 0.000 0.491 128 E N 1.239 121.427 120.200 -0.020 0.000 2.160 128 E HA -0.231 4.119 4.350 0.000 0.000 0.195 128 E C 0.873 177.453 176.600 -0.034 0.000 0.991 128 E CA 1.888 58.267 56.400 -0.036 0.000 0.810 128 E CB 0.051 29.739 29.700 -0.021 0.000 0.742 128 E HN 0.580 nan 8.360 nan 0.000 0.466 129 D N 0.155 120.534 120.400 -0.036 0.000 2.378 129 D HA -0.156 4.484 4.640 0.000 0.000 0.227 129 D C 0.929 177.195 176.300 -0.057 0.000 1.012 129 D CA 0.338 54.320 54.000 -0.030 0.000 0.905 129 D CB -0.441 40.343 40.800 -0.027 0.000 0.895 129 D HN 0.394 nan 8.370 nan 0.000 0.532 130 L N -1.590 119.576 121.223 -0.096 0.000 3.976 130 L HA -0.323 4.017 4.340 0.000 0.000 0.418 130 L C 1.039 177.801 176.870 -0.180 0.000 1.177 130 L CA 0.681 55.432 54.840 -0.148 0.000 0.968 130 L CB -1.611 40.393 42.059 -0.091 0.000 1.933 130 L HN 0.233 nan 8.230 nan 0.000 0.976 131 R N -1.210 119.185 120.500 -0.175 0.000 2.513 131 R HA 0.192 4.532 4.340 0.000 0.000 0.245 131 R C 0.659 176.867 176.300 -0.154 0.000 0.908 131 R CA 0.735 56.759 56.100 -0.128 0.000 1.023 131 R CB 0.961 31.231 30.300 -0.051 0.000 1.338 131 R HN 0.454 nan 8.270 nan 0.000 0.575 132 S N -0.816 114.749 115.700 -0.225 0.000 2.634 132 S HA 0.579 5.049 4.470 0.000 0.000 0.296 132 S C -1.186 173.234 174.600 -0.301 0.000 1.104 132 S CA -0.916 57.193 58.200 -0.151 0.000 0.920 132 S CB 1.427 64.616 63.200 -0.019 0.000 1.111 132 S HN 0.154 nan 8.310 nan 0.000 0.493 133 W N 0.280 121.625 121.300 0.075 0.000 2.627 133 W HA 0.588 5.248 4.660 0.000 0.000 0.339 133 W C -0.396 176.147 176.519 0.040 0.000 1.058 133 W CA -0.549 56.847 57.345 0.085 0.000 1.223 133 W CB 1.956 31.472 29.460 0.092 0.000 1.389 133 W HN 0.542 nan 8.180 nan 0.000 0.541 134 T N 2.606 117.339 114.554 0.299 0.000 2.772 134 T HA 0.631 4.981 4.350 0.000 0.000 0.288 134 T C -0.391 174.380 174.700 0.118 0.000 0.994 134 T CA -0.425 61.773 62.100 0.163 0.000 0.951 134 T CB 0.593 69.546 68.868 0.141 0.000 0.933 134 T HN 0.471 nan 8.240 nan 0.000 0.447 135 A N 2.151 124.976 122.820 0.009 0.000 2.288 135 A HA 0.772 5.092 4.320 0.000 0.000 0.320 135 A C 1.199 178.724 177.584 -0.098 0.000 1.217 135 A CA -0.670 51.291 52.037 -0.127 0.000 0.840 135 A CB 0.750 19.607 19.000 -0.238 0.000 1.179 135 A HN 0.910 nan 8.150 nan 0.000 0.504 136 A N 2.064 124.821 122.820 -0.105 0.000 2.016 136 A HA 0.348 4.668 4.320 0.000 0.000 0.217 136 A C 0.669 178.238 177.584 -0.024 0.000 1.162 136 A CA 1.690 53.711 52.037 -0.025 0.000 0.662 136 A CB -0.288 18.736 19.000 0.041 0.000 0.812 136 A HN 0.956 nan 8.150 nan 0.000 0.450 137 D N -4.361 115.992 120.400 -0.078 0.000 2.759 137 D HA 0.293 4.933 4.640 0.000 0.000 0.321 137 D C 0.379 176.596 176.300 -0.139 0.000 1.267 137 D CA -0.646 53.327 54.000 -0.045 0.000 0.933 137 D CB -0.185 40.660 40.800 0.075 0.000 1.431 137 D HN -0.182 nan 8.370 nan 0.000 0.504 138 M N 0.019 119.547 119.600 -0.120 0.000 2.374 138 M HA 0.142 4.622 4.480 0.000 0.000 0.264 138 M C 1.850 177.963 176.300 -0.311 0.000 1.067 138 M CA 1.367 56.552 55.300 -0.192 0.000 1.103 138 M CB -1.541 30.975 32.600 -0.140 0.000 1.402 138 M HN 0.650 nan 8.290 nan 0.000 0.444 139 A N 0.461 123.091 122.820 -0.316 0.000 1.854 139 A HA 0.102 4.422 4.320 0.000 0.000 0.214 139 A C 2.454 179.786 177.584 -0.420 0.000 1.192 139 A CA 1.849 53.611 52.037 -0.458 0.000 0.611 139 A CB -0.904 17.777 19.000 -0.530 0.000 0.832 139 A HN 0.440 nan 8.150 nan 0.000 0.442 140 A N -0.942 121.562 122.820 -0.527 0.000 1.972 140 A HA -0.180 4.140 4.320 0.000 0.000 0.219 140 A C 2.116 179.314 177.584 -0.643 0.000 1.169 140 A CA 2.052 53.518 52.037 -0.952 0.000 0.635 140 A CB -0.488 17.879 19.000 -1.055 0.000 0.810 140 A HN 0.572 nan 8.150 nan 0.000 0.446 141 Q N -0.384 119.117 119.800 -0.498 0.000 2.124 141 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 141 Q C 1.990 177.612 176.000 -0.630 0.000 0.977 141 Q CA 2.429 57.916 55.803 -0.527 0.000 0.850 141 Q CB -0.678 27.831 28.738 -0.382 0.000 0.901 141 Q HN 0.573 nan 8.270 nan 0.000 0.429 142 T N -0.425 113.831 114.554 -0.497 0.000 2.708 142 T HA -0.139 4.211 4.350 0.000 0.000 0.266 142 T C 1.722 176.177 174.700 -0.408 0.000 1.037 142 T CA 1.745 63.601 62.100 -0.407 0.000 1.146 142 T CB -0.604 67.909 68.868 -0.591 0.000 0.865 142 T HN 0.396 nan 8.240 nan 0.000 0.435 143 T N 1.668 115.922 114.554 -0.499 0.000 2.708 143 T HA -0.108 4.242 4.350 0.000 0.000 0.266 143 T C 1.964 176.171 174.700 -0.822 0.000 1.037 143 T CA 1.419 63.112 62.100 -0.678 0.000 1.146 143 T CB -0.222 68.178 68.868 -0.780 0.000 0.865 143 T HN 0.438 nan 8.240 nan 0.000 0.435 144 K N 0.286 120.257 120.400 -0.715 0.000 2.044 144 K HA -0.214 4.106 4.320 0.000 0.000 0.210 144 K C 2.052 178.457 176.600 -0.325 0.000 1.049 144 K CA 1.781 57.723 56.287 -0.576 0.000 0.927 144 K CB -0.251 31.979 32.500 -0.450 0.000 0.713 144 K HN 0.580 nan 8.250 nan 0.000 0.443 145 H N -0.425 118.506 119.070 -0.233 0.000 2.387 145 H HA -0.098 4.458 4.556 0.000 0.000 0.299 145 H C 2.172 177.424 175.328 -0.127 0.000 1.090 145 H CA 1.597 57.556 56.048 -0.148 0.000 1.332 145 H CB 0.140 29.816 29.762 -0.143 0.000 1.386 145 H HN 0.218 nan 8.280 nan 0.000 0.516 146 K N 0.202 120.577 120.400 -0.041 0.000 2.057 146 K HA -0.160 4.160 4.320 0.000 0.000 0.206 146 K C 1.509 178.163 176.600 0.090 0.000 1.050 146 K CA 1.259 57.539 56.287 -0.011 0.000 0.935 146 K CB 0.015 32.484 32.500 -0.052 0.000 0.715 146 K HN 0.247 nan 8.250 nan 0.000 0.439 147 W N 1.980 123.122 121.300 -0.263 0.000 2.402 147 W HA -0.024 4.636 4.660 0.000 0.000 0.286 147 W C 1.749 178.155 176.519 -0.188 0.000 1.221 147 W CA 0.668 57.823 57.345 -0.318 0.000 1.257 147 W CB -0.518 28.532 29.460 -0.684 0.000 1.120 147 W HN 0.268 nan 8.180 nan 0.000 0.551 148 E N -0.091 120.148 120.200 0.065 0.000 2.047 148 E HA -0.143 4.207 4.350 0.000 0.000 0.191 148 E C 2.337 178.842 176.600 -0.158 0.000 0.987 148 E CA 1.511 57.945 56.400 0.057 0.000 0.799 148 E CB -0.469 29.288 29.700 0.094 0.000 0.752 148 E HN 0.104 nan 8.360 nan 0.000 0.449 149 A N 1.145 123.886 122.820 -0.132 0.000 1.972 149 A HA -0.038 4.282 4.320 0.000 0.000 0.219 149 A C 2.209 179.635 177.584 -0.264 0.000 1.169 149 A CA 1.521 53.432 52.037 -0.210 0.000 0.635 149 A CB -0.308 18.641 19.000 -0.086 0.000 0.810 149 A HN 0.264 nan 8.150 nan 0.000 0.446 150 A N -2.146 120.594 122.820 -0.132 0.000 2.275 150 A HA 0.251 4.571 4.320 0.000 0.000 0.212 150 A C 0.604 178.201 177.584 0.022 0.000 1.201 150 A CA 0.353 52.364 52.037 -0.044 0.000 0.843 150 A CB -0.512 18.481 19.000 -0.013 0.000 0.873 150 A HN 0.593 nan 8.150 nan 0.000 0.492 151 H N -1.703 117.395 119.070 0.048 0.000 2.770 151 H HA -0.149 4.407 4.556 0.000 0.000 0.309 151 H C 1.269 176.613 175.328 0.027 0.000 1.206 151 H CA 0.730 56.812 56.048 0.055 0.000 1.147 151 H CB -1.831 27.945 29.762 0.023 0.000 1.422 151 H HN 0.401 nan 8.280 nan 0.000 0.420 152 V N 0.024 119.984 119.914 0.077 0.000 2.515 152 V HA -0.174 3.946 4.120 0.000 0.000 0.250 152 V C 2.265 178.414 176.094 0.091 0.000 1.058 152 V CA 2.165 64.432 62.300 -0.055 0.000 1.064 152 V CB -0.465 31.112 31.823 -0.410 0.000 0.675 152 V HN 0.661 nan 8.190 nan 0.000 0.461 153 A N -0.122 122.877 122.820 0.298 0.000 1.877 153 A HA -0.292 4.028 4.320 0.000 0.000 0.216 153 A C 2.239 179.834 177.584 0.019 0.000 1.186 153 A CA 2.103 54.220 52.037 0.134 0.000 0.620 153 A CB -0.771 18.278 19.000 0.083 0.000 0.822 153 A HN 0.755 nan 8.150 nan 0.000 0.443 154 E N -0.250 119.986 120.200 0.059 0.000 2.085 154 E HA -0.287 4.063 4.350 0.000 0.000 0.194 154 E C 2.125 178.715 176.600 -0.017 0.000 0.994 154 E CA 1.584 57.992 56.400 0.013 0.000 0.801 154 E CB -0.232 29.482 29.700 0.023 0.000 0.743 154 E HN 0.766 nan 8.360 nan 0.000 0.453 155 Q N 0.135 119.923 119.800 -0.020 0.000 2.079 155 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 155 Q C 2.531 178.501 176.000 -0.050 0.000 0.974 155 Q CA 1.243 57.018 55.803 -0.047 0.000 0.840 155 Q CB -0.077 28.612 28.738 -0.083 0.000 0.898 155 Q HN 0.400 nan 8.270 nan 0.000 0.430 156 L N 0.279 121.454 121.223 -0.080 0.000 2.141 156 L HA -0.161 4.179 4.340 0.000 0.000 0.209 156 L C 2.698 179.575 176.870 0.010 0.000 1.094 156 L CA 0.880 55.679 54.840 -0.069 0.000 0.763 156 L CB -0.325 41.639 42.059 -0.159 0.000 0.908 156 L HN 0.198 nan 8.230 nan 0.000 0.437 157 R N 0.077 120.553 120.500 -0.040 0.000 2.081 157 R HA -0.180 4.161 4.340 0.000 0.000 0.235 157 R C 2.295 178.546 176.300 -0.082 0.000 1.131 157 R CA 1.477 57.532 56.100 -0.075 0.000 0.960 157 R CB -0.212 30.033 30.300 -0.092 0.000 0.856 157 R HN 0.353 nan 8.270 nan 0.000 0.436 158 A N -0.066 122.731 122.820 -0.039 0.000 1.933 158 A HA -0.221 4.099 4.320 0.000 0.000 0.218 158 A C 1.936 179.531 177.584 0.017 0.000 1.175 158 A CA 1.314 53.334 52.037 -0.029 0.000 0.628 158 A CB -0.696 18.300 19.000 -0.007 0.000 0.814 158 A HN 0.594 nan 8.150 nan 0.000 0.444 159 Y N 0.547 120.815 120.300 -0.053 0.000 2.130 159 Y HA -0.095 4.455 4.550 0.000 0.000 0.287 159 Y C 1.919 177.840 175.900 0.035 0.000 1.124 159 Y CA 1.773 59.871 58.100 -0.003 0.000 1.118 159 Y CB -0.485 37.958 38.460 -0.028 0.000 0.994 159 Y HN 0.181 nan 8.280 nan 0.000 0.497 160 L N 0.286 121.456 121.223 -0.088 0.000 2.043 160 L HA -0.239 4.101 4.340 0.000 0.000 0.212 160 L C 2.217 178.977 176.870 -0.184 0.000 1.075 160 L CA 2.064 56.837 54.840 -0.111 0.000 0.752 160 L CB -0.587 41.526 42.059 0.090 0.000 0.891 160 L HN 0.314 nan 8.230 nan 0.000 0.432 161 E N -0.620 119.362 120.200 -0.362 0.000 2.299 161 E HA -0.016 4.334 4.350 0.000 0.000 0.193 161 E C 1.801 178.252 176.600 -0.250 0.000 0.998 161 E CA 0.563 56.610 56.400 -0.588 0.000 0.851 161 E CB 0.136 29.419 29.700 -0.696 0.000 0.795 161 E HN 0.558 nan 8.360 nan 0.000 0.492 162 G N 0.368 109.074 108.800 -0.158 0.000 2.495 162 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 162 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 162 G C 1.384 176.276 174.900 -0.014 0.000 1.875 162 G CA 0.401 45.463 45.100 -0.064 0.000 0.757 162 G HN 0.031 nan 8.290 nan 0.000 0.682 163 T N 0.662 115.231 114.554 0.026 0.000 2.620 163 T HA -0.294 4.056 4.350 0.000 0.000 0.267 163 T C 2.293 177.079 174.700 0.143 0.000 1.044 163 T CA 1.733 63.937 62.100 0.173 0.000 1.161 163 T CB -0.792 68.229 68.868 0.254 0.000 0.862 163 T HN 0.367 nan 8.240 nan 0.000 0.438 164 c N 1.000 119.435 118.600 -0.274 0.000 2.413 164 c HA -0.080 4.490 4.570 0.000 0.000 0.277 164 c C 2.816 176.960 174.090 0.090 0.000 1.228 164 c CA 0.850 57.073 56.329 -0.177 0.000 1.731 164 c CB -1.270 40.984 42.510 -0.428 0.000 2.042 164 c HN 0.423 nan 8.230 nan 0.000 0.468 165 V N 0.581 120.535 119.914 0.066 0.000 2.358 165 V HA -0.194 3.926 4.120 0.000 0.000 0.246 165 V C 2.384 178.520 176.094 0.070 0.000 1.047 165 V CA 2.399 64.764 62.300 0.108 0.000 1.035 165 V CB -0.804 31.101 31.823 0.138 0.000 0.658 165 V HN 0.603 nan 8.190 nan 0.000 0.452 166 E N -1.131 119.098 120.200 0.047 0.000 2.077 166 E HA -0.257 4.093 4.350 0.000 0.000 0.193 166 E C 2.029 178.516 176.600 -0.188 0.000 0.989 166 E CA 1.857 58.221 56.400 -0.061 0.000 0.800 166 E CB -0.210 29.442 29.700 -0.080 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.452 167 W N 0.480 121.704 121.300 -0.127 0.000 2.418 167 W HA -0.051 4.609 4.660 0.000 0.000 0.292 167 W C 2.107 178.335 176.519 -0.485 0.000 1.213 167 W CA 0.157 57.293 57.345 -0.348 0.000 1.283 167 W CB -0.446 28.877 29.460 -0.229 0.000 1.119 167 W HN 0.123 nan 8.180 nan 0.000 0.542 168 L N 1.236 122.482 121.223 0.039 0.000 2.042 168 L HA -0.163 4.177 4.340 0.000 0.000 0.210 168 L C 2.240 179.081 176.870 -0.048 0.000 1.076 168 L CA 1.931 56.806 54.840 0.059 0.000 0.749 168 L CB -0.834 41.283 42.059 0.097 0.000 0.893 168 L HN -0.061 nan 8.230 nan 0.000 0.432 169 R N -0.865 119.612 120.500 -0.039 0.000 2.096 169 R HA -0.161 4.179 4.340 0.000 0.000 0.235 169 R C 2.483 178.760 176.300 -0.039 0.000 1.127 169 R CA 1.551 57.675 56.100 0.039 0.000 0.968 169 R CB -0.443 29.909 30.300 0.086 0.000 0.861 169 R HN 0.422 nan 8.270 nan 0.000 0.440 170 R N 0.149 120.528 120.500 -0.203 0.000 2.066 170 R HA -0.163 4.177 4.340 0.000 0.000 0.232 170 R C 1.739 177.970 176.300 -0.115 0.000 1.131 170 R CA 1.566 57.518 56.100 -0.247 0.000 0.955 170 R CB -0.216 29.781 30.300 -0.504 0.000 0.851 170 R HN 0.193 nan 8.270 nan 0.000 0.432 171 Y N 1.154 121.412 120.300 -0.069 0.000 2.181 171 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 171 Y C 2.260 177.897 175.900 -0.439 0.000 1.146 171 Y CA 0.838 58.816 58.100 -0.205 0.000 1.164 171 Y CB -0.724 37.594 38.460 -0.236 0.000 0.982 171 Y HN 0.039 nan 8.280 nan 0.000 0.515 172 L N -0.359 120.763 121.223 -0.168 0.000 2.042 172 L HA -0.233 4.107 4.340 0.000 0.000 0.210 172 L C 2.544 179.328 176.870 -0.142 0.000 1.076 172 L CA 1.869 56.574 54.840 -0.225 0.000 0.749 172 L CB -0.453 41.528 42.059 -0.131 0.000 0.893 172 L HN 0.133 nan 8.230 nan 0.000 0.432 173 E N 0.514 120.678 120.200 -0.059 0.000 2.047 173 E HA -0.184 4.166 4.350 0.000 0.000 0.191 173 E C 1.926 178.480 176.600 -0.076 0.000 0.987 173 E CA 1.372 57.736 56.400 -0.060 0.000 0.799 173 E CB -0.101 29.566 29.700 -0.055 0.000 0.752 173 E HN 0.320 nan 8.360 nan 0.000 0.449 174 N N -0.223 118.443 118.700 -0.057 0.000 2.223 174 N HA -0.074 4.666 4.740 0.000 0.000 0.185 174 N C 1.241 176.735 175.510 -0.026 0.000 1.016 174 N CA 1.461 54.517 53.050 0.011 0.000 0.863 174 N CB -0.368 38.202 38.487 0.138 0.000 0.983 174 N HN 0.272 nan 8.380 nan 0.000 0.429 175 G N 0.910 109.528 108.800 -0.303 0.000 3.707 175 G HA2 0.024 3.984 3.960 0.000 0.000 0.286 175 G HA3 0.024 3.984 3.960 0.000 0.000 0.286 175 G C 1.187 175.863 174.900 -0.373 0.000 1.112 175 G CA -0.289 44.502 45.100 -0.516 0.000 0.861 175 G HN 0.341 nan 8.290 nan 0.000 0.534 176 K N 0.588 120.866 120.400 -0.203 0.000 2.160 176 K HA -0.165 4.155 4.320 0.000 0.000 0.206 176 K C 1.504 178.061 176.600 -0.072 0.000 1.047 176 K CA 1.493 57.710 56.287 -0.118 0.000 0.930 176 K CB -0.188 32.274 32.500 -0.063 0.000 0.720 176 K HN 0.344 nan 8.250 nan 0.000 0.450 177 E N 0.486 120.656 120.200 -0.051 0.000 2.160 177 E HA -0.169 4.181 4.350 0.000 0.000 0.195 177 E C 1.851 178.434 176.600 -0.028 0.000 0.991 177 E CA 2.051 58.440 56.400 -0.018 0.000 0.810 177 E CB -0.054 29.651 29.700 0.007 0.000 0.742 177 E HN 0.770 nan 8.360 nan 0.000 0.466 178 T N -1.733 112.783 114.554 -0.064 0.000 3.085 178 T HA 0.115 4.465 4.350 0.000 0.000 0.241 178 T C 2.024 176.638 174.700 -0.143 0.000 0.988 178 T CA -0.273 61.770 62.100 -0.095 0.000 1.117 178 T CB -0.435 68.398 68.868 -0.058 0.000 0.978 178 T HN -0.012 nan 8.240 nan 0.000 0.454 179 L N 0.819 121.935 121.223 -0.179 0.000 2.131 179 L HA 0.019 4.359 4.340 0.000 0.000 0.210 179 L C 2.398 179.285 176.870 0.027 0.000 1.092 179 L CA 1.327 56.092 54.840 -0.126 0.000 0.759 179 L CB -0.648 41.208 42.059 -0.338 0.000 0.903 179 L HN 0.341 nan 8.230 nan 0.000 0.435 180 Q N -0.379 119.433 119.800 0.021 0.000 2.204 180 Q HA 0.153 4.493 4.340 0.000 0.000 0.209 180 Q C 0.213 176.301 176.000 0.145 0.000 0.861 180 Q CA -0.125 55.762 55.803 0.140 0.000 0.971 180 Q CB 0.667 29.482 28.738 0.127 0.000 1.095 180 Q HN 0.259 nan 8.270 nan 0.000 0.486 181 R N 1.205 121.774 120.500 0.115 0.000 2.562 181 R HA 0.306 4.646 4.340 0.000 0.000 0.298 181 R C -0.760 175.655 176.300 0.191 0.000 0.961 181 R CA -0.163 56.006 56.100 0.115 0.000 0.881 181 R CB 1.273 31.605 30.300 0.053 0.000 1.159 181 R HN 0.000 nan 8.270 nan 0.000 0.450 182 T N 0.124 114.811 114.554 0.222 0.000 2.829 182 T HA 0.340 4.690 4.350 0.000 0.000 0.282 182 T C -0.603 174.269 174.700 0.286 0.000 0.990 182 T CA -0.956 61.338 62.100 0.324 0.000 1.028 182 T CB 1.487 70.524 68.868 0.283 0.000 0.951 182 T HN 0.392 nan 8.240 nan 0.000 0.460 183 D N 2.523 123.140 120.400 0.362 0.000 2.412 183 D HA 0.502 5.143 4.640 0.000 0.000 0.224 183 D C 0.217 176.642 176.300 0.208 0.000 1.093 183 D CA -0.215 53.937 54.000 0.253 0.000 0.850 183 D CB 1.286 42.232 40.800 0.243 0.000 1.046 183 D HN 0.906 nan 8.370 nan 0.000 0.507 184 A N 4.338 127.242 122.820 0.140 0.000 2.477 184 A HA 0.365 4.685 4.320 0.000 0.000 0.246 184 A C -1.990 175.604 177.584 0.016 0.000 1.078 184 A CA -0.897 51.170 52.037 0.050 0.000 0.770 184 A CB -0.133 18.915 19.000 0.081 0.000 1.011 184 A HN 0.330 nan 8.150 nan 0.000 0.494 185 P HA 0.113 nan 4.420 nan 0.000 0.268 185 P C -0.953 176.409 177.300 0.102 0.000 1.205 185 P CA 0.136 63.275 63.100 0.064 0.000 0.771 185 P CB 0.492 32.106 31.700 -0.144 0.000 0.858 186 K N 1.894 122.397 120.400 0.171 0.000 2.264 186 K HA 0.354 4.674 4.320 0.000 0.000 0.277 186 K C 0.615 177.338 176.600 0.205 0.000 1.067 186 K CA -0.403 55.975 56.287 0.152 0.000 0.900 186 K CB 0.695 33.278 32.500 0.138 0.000 1.124 186 K HN 0.496 nan 8.250 nan 0.000 0.469 187 T N 0.142 114.799 114.554 0.172 0.000 2.918 187 T HA 0.496 4.846 4.350 0.000 0.000 0.286 187 T C -0.397 174.457 174.700 0.258 0.000 1.026 187 T CA -0.767 61.449 62.100 0.193 0.000 1.031 187 T CB 1.481 70.406 68.868 0.094 0.000 1.046 187 T HN 0.806 nan 8.240 nan 0.000 0.479 188 H N 0.740 119.920 119.070 0.184 0.000 2.950 188 H HA 0.527 5.083 4.556 0.000 0.000 0.307 188 H C -2.047 173.459 175.328 0.297 0.000 1.403 188 H CA -1.173 54.985 56.048 0.184 0.000 1.145 188 H CB 1.503 31.339 29.762 0.123 0.000 1.844 188 H HN 0.780 nan 8.280 nan 0.000 0.515 189 M N 1.949 121.748 119.600 0.331 0.000 2.530 189 M HA 0.405 4.886 4.480 0.000 0.000 0.307 189 M C -1.018 175.582 176.300 0.500 0.000 1.161 189 M CA -0.544 54.976 55.300 0.366 0.000 0.903 189 M CB 2.351 35.231 32.600 0.467 0.000 1.711 189 M HN 0.895 nan 8.290 nan 0.000 0.451 190 T N -0.844 113.883 114.554 0.289 0.000 2.908 190 T HA 0.492 4.842 4.350 0.000 0.000 0.290 190 T C -1.018 173.391 174.700 -0.486 0.000 1.034 190 T CA -0.711 61.425 62.100 0.060 0.000 1.010 190 T CB 1.605 70.569 68.868 0.161 0.000 1.068 190 T HN 0.725 nan 8.240 nan 0.000 0.481 191 H N 1.496 120.017 119.070 -0.916 0.000 2.547 191 H HA 0.349 4.905 4.556 0.000 0.000 0.342 191 H C -1.168 173.624 175.328 -0.893 0.000 1.048 191 H CA -0.537 54.879 56.048 -1.053 0.000 1.204 191 H CB 1.021 29.964 29.762 -1.364 0.000 1.493 191 H HN 0.750 nan 8.280 nan 0.000 0.511 192 H N 3.221 121.974 119.070 -0.528 0.000 2.906 192 H HA 0.273 4.829 4.556 0.000 0.000 0.324 192 H C -0.495 174.628 175.328 -0.342 0.000 0.973 192 H CA -0.644 55.233 56.048 -0.286 0.000 1.321 192 H CB 1.379 31.015 29.762 -0.212 0.000 1.535 192 H HN 0.665 nan 8.280 nan 0.000 0.518 193 A N 3.236 126.010 122.820 -0.078 0.000 2.444 193 A HA 0.223 4.543 4.320 0.000 0.000 0.287 193 A C 1.489 179.039 177.584 -0.057 0.000 1.195 193 A CA -0.282 51.713 52.037 -0.069 0.000 0.858 193 A CB -0.327 18.692 19.000 0.031 0.000 1.117 193 A HN 0.621 nan 8.150 nan 0.000 0.521 194 V N 1.275 121.135 119.914 -0.090 0.000 3.461 194 V HA 0.275 4.395 4.120 0.000 0.000 0.267 194 V C 0.668 176.724 176.094 -0.063 0.000 1.186 194 V CA 1.201 63.456 62.300 -0.075 0.000 1.154 194 V CB -1.710 30.059 31.823 -0.091 0.000 0.802 194 V HN 1.416 nan 8.190 nan 0.000 0.474 195 S N -1.599 114.064 115.700 -0.063 0.000 2.656 195 S HA 0.312 4.782 4.470 0.000 0.000 0.265 195 S C -0.299 174.249 174.600 -0.087 0.000 1.132 195 S CA 0.103 58.257 58.200 -0.076 0.000 0.819 195 S CB 0.866 64.019 63.200 -0.079 0.000 1.119 195 S HN 0.080 nan 8.310 nan 0.000 0.476 196 D N 0.201 120.497 120.400 -0.173 0.000 2.264 196 D HA 0.118 4.758 4.640 0.000 0.000 0.208 196 D C 1.077 177.304 176.300 -0.120 0.000 0.966 196 D CA 1.569 55.440 54.000 -0.215 0.000 0.864 196 D CB -0.202 40.360 40.800 -0.397 0.000 0.933 196 D HN 0.719 nan 8.370 nan 0.000 0.499 197 H N -1.702 117.361 119.070 -0.011 0.000 2.986 197 H HA 0.343 4.899 4.556 0.000 0.000 0.267 197 H C -0.066 175.246 175.328 -0.028 0.000 1.072 197 H CA -0.251 55.790 56.048 -0.011 0.000 1.202 197 H CB 0.981 30.736 29.762 -0.010 0.000 1.535 197 H HN -0.088 nan 8.280 nan 0.000 0.522 198 E N 0.684 120.914 120.200 0.049 0.000 2.312 198 E HA 0.722 5.072 4.350 0.000 0.000 0.267 198 E C -1.116 175.425 176.600 -0.098 0.000 0.894 198 E CA -0.794 55.586 56.400 -0.033 0.000 0.773 198 E CB 2.599 32.268 29.700 -0.052 0.000 1.241 198 E HN 0.278 nan 8.360 nan 0.000 0.432 199 A N 0.956 123.661 122.820 -0.191 0.000 2.539 199 A HA 0.765 5.085 4.320 0.000 0.000 0.296 199 A C -0.966 176.365 177.584 -0.421 0.000 1.073 199 A CA -0.721 51.109 52.037 -0.345 0.000 0.700 199 A CB 1.807 20.511 19.000 -0.494 0.000 1.296 199 A HN 0.437 nan 8.150 nan 0.000 0.405 200 T N 1.857 116.140 114.554 -0.451 0.000 2.794 200 T HA 0.579 4.929 4.350 0.000 0.000 0.280 200 T C -0.570 173.844 174.700 -0.476 0.000 0.987 200 T CA -0.085 61.785 62.100 -0.383 0.000 0.993 200 T CB 0.432 69.173 68.868 -0.212 0.000 0.939 200 T HN 0.426 nan 8.240 nan 0.000 0.449 201 L N 3.500 124.447 121.223 -0.461 0.000 2.313 201 L HA 0.604 4.944 4.340 0.000 0.000 0.283 201 L C 0.262 177.075 176.870 -0.095 0.000 1.013 201 L CA -0.796 53.833 54.840 -0.352 0.000 0.816 201 L CB 1.510 43.359 42.059 -0.350 0.000 1.236 201 L HN 0.399 nan 8.230 nan 0.000 0.419 202 R N 2.783 123.283 120.500 -0.001 0.000 2.437 202 R HA 0.438 4.778 4.340 0.000 0.000 0.310 202 R C -1.243 175.113 176.300 0.092 0.000 0.955 202 R CA -0.428 55.667 56.100 -0.008 0.000 0.851 202 R CB 1.581 31.702 30.300 -0.299 0.000 1.161 202 R HN 0.694 nan 8.270 nan 0.000 0.446 203 c N 6.717 125.398 118.600 0.134 0.000 2.265 203 c HA 0.521 5.091 4.570 0.000 0.000 0.332 203 c C -0.893 173.153 174.090 -0.073 0.000 1.248 203 c CA -0.648 55.683 56.329 0.004 0.000 1.727 203 c CB -0.702 41.656 42.510 -0.255 0.000 2.348 203 c HN 0.883 nan 8.230 nan 0.000 0.519 204 W N 4.232 125.462 121.300 -0.117 0.000 2.496 204 W HA 0.602 5.262 4.660 0.000 0.000 0.327 204 W C 0.029 176.562 176.519 0.024 0.000 1.086 204 W CA -0.416 56.898 57.345 -0.051 0.000 1.222 204 W CB 1.339 30.611 29.460 -0.312 0.000 1.304 204 W HN 0.875 nan 8.180 nan 0.000 0.547 205 A N 4.536 127.613 122.820 0.429 0.000 2.375 205 A HA 0.805 5.125 4.320 0.000 0.000 0.291 205 A C -1.391 176.549 177.584 0.595 0.000 1.160 205 A CA -0.545 51.713 52.037 0.369 0.000 0.747 205 A CB 0.410 19.509 19.000 0.166 0.000 1.170 205 A HN 0.680 nan 8.150 nan 0.000 0.458 206 L N 1.025 122.539 121.223 0.484 0.000 2.323 206 L HA 0.612 4.952 4.340 0.000 0.000 0.265 206 L C 1.026 178.055 176.870 0.264 0.000 1.012 206 L CA -0.848 54.212 54.840 0.368 0.000 0.820 206 L CB 1.982 44.208 42.059 0.277 0.000 1.334 206 L HN 0.813 nan 8.230 nan 0.000 0.427 207 S N 1.185 116.937 115.700 0.086 0.000 3.614 207 S HA -0.208 4.262 4.470 0.000 0.000 0.360 207 S C -0.322 174.340 174.600 0.104 0.000 1.023 207 S CA 0.706 58.928 58.200 0.036 0.000 1.114 207 S CB -1.180 62.060 63.200 0.066 0.000 0.907 207 S HN 0.476 nan 8.310 nan 0.000 0.470 208 F N -0.462 119.563 119.950 0.125 0.000 2.483 208 F HA 0.843 5.370 4.527 0.000 0.000 0.329 208 F C -0.547 175.452 175.800 0.331 0.000 1.064 208 F CA -1.520 56.535 58.000 0.090 0.000 0.986 208 F CB 0.722 39.613 39.000 -0.181 0.000 1.218 208 F HN 0.122 nan 8.300 nan 0.000 0.484 209 Y N 2.597 123.180 120.300 0.471 0.000 2.436 209 Y HA 0.450 5.000 4.550 0.000 0.000 0.327 209 Y C -2.891 173.334 175.900 0.541 0.000 1.138 209 Y CA -2.232 56.169 58.100 0.502 0.000 1.042 209 Y CB 2.280 40.928 38.460 0.313 0.000 1.302 209 Y HN 0.561 nan 8.280 nan 0.000 0.439 210 P HA 0.158 nan 4.420 nan 0.000 0.286 210 P C -0.051 177.281 177.300 0.054 0.000 1.293 210 P CA 0.531 63.322 63.100 -0.516 0.000 0.770 210 P CB 0.902 32.324 31.700 -0.464 0.000 1.206 211 A N -0.903 121.729 122.820 -0.312 0.000 1.969 211 A HA -0.116 4.204 4.320 0.000 0.000 0.218 211 A C 1.158 178.731 177.584 -0.019 0.000 1.169 211 A CA 1.084 52.852 52.037 -0.447 0.000 0.635 211 A CB -1.184 17.023 19.000 -1.323 0.000 0.810 211 A HN 0.596 nan 8.150 nan 0.000 0.445 212 E N -0.071 120.058 120.200 -0.117 0.000 2.558 212 E HA 0.315 4.665 4.350 0.000 0.000 0.255 212 E C -0.471 176.088 176.600 -0.068 0.000 0.968 212 E CA 0.614 56.945 56.400 -0.115 0.000 0.939 212 E CB -0.078 29.518 29.700 -0.173 0.000 0.921 212 E HN 0.429 nan 8.360 nan 0.000 0.477 213 I N 2.630 123.151 120.570 -0.082 0.000 2.897 213 I HA 0.296 4.466 4.170 0.000 0.000 0.299 213 I C -1.476 174.575 176.117 -0.111 0.000 1.527 213 I CA -0.315 60.915 61.300 -0.116 0.000 0.979 213 I CB 2.087 39.897 38.000 -0.317 0.000 1.360 213 I HN 0.491 nan 8.210 nan 0.000 0.495 214 T N 6.060 120.549 114.554 -0.109 0.000 2.921 214 T HA 0.592 4.942 4.350 0.000 0.000 0.297 214 T C -1.040 173.606 174.700 -0.090 0.000 1.013 214 T CA -0.457 61.593 62.100 -0.084 0.000 0.990 214 T CB 1.473 70.303 68.868 -0.063 0.000 1.023 214 T HN 0.297 nan 8.240 nan 0.000 0.447 215 L N 2.856 124.028 121.223 -0.086 0.000 2.362 215 L HA 0.729 5.069 4.340 0.000 0.000 0.275 215 L C -0.170 176.648 176.870 -0.087 0.000 0.998 215 L CA -0.750 54.022 54.840 -0.112 0.000 0.820 215 L CB 2.073 44.058 42.059 -0.123 0.000 1.270 215 L HN 0.606 nan 8.230 nan 0.000 0.415 216 T N 0.213 114.708 114.554 -0.099 0.000 2.912 216 T HA 0.434 4.784 4.350 0.000 0.000 0.299 216 T C -1.322 173.369 174.700 -0.015 0.000 1.052 216 T CA -0.551 61.538 62.100 -0.017 0.000 0.996 216 T CB 1.509 70.383 68.868 0.010 0.000 1.070 216 T HN 0.336 nan 8.240 nan 0.000 0.465 217 W N 1.745 123.121 121.300 0.128 0.000 2.520 217 W HA 0.592 5.252 4.660 0.000 0.000 0.323 217 W C 0.314 176.926 176.519 0.155 0.000 1.062 217 W CA -0.554 56.898 57.345 0.178 0.000 1.215 217 W CB 1.280 30.831 29.460 0.152 0.000 1.340 217 W HN 0.393 nan 8.180 nan 0.000 0.516 218 Q N 2.632 122.740 119.800 0.513 0.000 2.394 218 Q HA 0.485 4.825 4.340 0.000 0.000 0.273 218 Q C -0.739 175.393 176.000 0.221 0.000 1.089 218 Q CA -1.246 54.718 55.803 0.269 0.000 0.812 218 Q CB 2.887 31.714 28.738 0.149 0.000 1.353 218 Q HN 0.274 nan 8.270 nan 0.000 0.438 219 R N 2.098 122.611 120.500 0.021 0.000 2.476 219 R HA 0.147 4.487 4.340 0.000 0.000 0.305 219 R C -1.222 174.981 176.300 -0.163 0.000 0.965 219 R CA -0.142 55.798 56.100 -0.265 0.000 0.867 219 R CB 0.716 30.806 30.300 -0.350 0.000 1.176 219 R HN 0.732 nan 8.270 nan 0.000 0.447 220 D N 3.308 123.611 120.400 -0.161 0.000 2.697 220 D HA -0.179 4.461 4.640 0.000 0.000 0.235 220 D C 0.660 176.943 176.300 -0.028 0.000 1.167 220 D CA 1.894 55.849 54.000 -0.077 0.000 0.656 220 D CB -0.983 39.767 40.800 -0.084 0.000 1.025 220 D HN 1.051 nan 8.370 nan 0.000 0.419 221 G N -0.291 108.514 108.800 0.009 0.000 2.198 221 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 221 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 221 G C -0.029 174.864 174.900 -0.012 0.000 1.025 221 G CA 0.625 45.735 45.100 0.017 0.000 0.769 221 G HN 0.538 nan 8.290 nan 0.000 0.507 222 E N 0.537 120.729 120.200 -0.012 0.000 2.278 222 E HA 0.324 4.675 4.350 0.000 0.000 0.272 222 E C -0.779 175.824 176.600 0.005 0.000 0.890 222 E CA -0.759 55.631 56.400 -0.018 0.000 0.770 222 E CB 1.073 30.764 29.700 -0.016 0.000 1.212 222 E HN 0.110 nan 8.360 nan 0.000 0.415 223 D N 2.516 122.913 120.400 -0.005 0.000 2.571 223 D HA -0.077 4.563 4.640 0.000 0.000 0.231 223 D C 0.010 176.350 176.300 0.068 0.000 1.133 223 D CA 0.938 54.957 54.000 0.032 0.000 0.862 223 D CB 0.450 41.255 40.800 0.008 0.000 1.179 223 D HN 0.304 nan 8.370 nan 0.000 0.474 224 Q N 0.726 120.603 119.800 0.129 0.000 2.304 224 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 224 Q C 0.128 176.210 176.000 0.138 0.000 1.035 224 Q CA -0.544 55.336 55.803 0.128 0.000 0.781 224 Q CB 1.235 30.071 28.738 0.164 0.000 1.261 224 Q HN 0.523 nan 8.270 nan 0.000 0.444 225 T N -0.362 114.245 114.554 0.087 0.000 3.000 225 T HA 0.179 4.529 4.350 0.000 0.000 0.248 225 T C 0.473 175.202 174.700 0.048 0.000 1.034 225 T CA -0.022 62.123 62.100 0.075 0.000 1.060 225 T CB 0.251 69.150 68.868 0.051 0.000 0.983 225 T HN 0.544 nan 8.240 nan 0.000 0.482 226 Q N 1.578 121.399 119.800 0.035 0.000 2.394 226 Q HA 0.177 4.517 4.340 0.000 0.000 0.248 226 Q C -0.207 175.789 176.000 -0.007 0.000 0.992 226 Q CA 0.076 55.888 55.803 0.014 0.000 0.888 226 Q CB 0.307 29.053 28.738 0.013 0.000 1.257 226 Q HN 0.304 nan 8.270 nan 0.000 0.462 227 D N 0.099 120.485 120.400 -0.024 0.000 2.983 227 D HA -0.166 4.474 4.640 0.000 0.000 0.225 227 D C -0.122 176.122 176.300 -0.093 0.000 1.174 227 D CA 1.650 55.614 54.000 -0.060 0.000 0.831 227 D CB -1.435 39.317 40.800 -0.080 0.000 1.104 227 D HN 0.713 nan 8.370 nan 0.000 0.421 228 T N -2.595 111.933 114.554 -0.044 0.000 2.940 228 T HA 0.659 5.009 4.350 0.000 0.000 0.288 228 T C -0.392 174.333 174.700 0.042 0.000 1.045 228 T CA -0.771 61.316 62.100 -0.023 0.000 1.018 228 T CB 3.523 72.429 68.868 0.063 0.000 1.151 228 T HN 0.162 nan 8.240 nan 0.000 0.529 229 E N 0.376 120.645 120.200 0.114 0.000 2.321 229 E HA 0.540 4.890 4.350 0.000 0.000 0.281 229 E C -2.228 174.451 176.600 0.132 0.000 0.910 229 E CA -0.921 55.549 56.400 0.116 0.000 0.770 229 E CB 1.985 31.782 29.700 0.161 0.000 1.225 229 E HN 0.591 nan 8.360 nan 0.000 0.417 230 L N 5.625 126.836 121.223 -0.021 0.000 2.376 230 L HA 0.511 4.851 4.340 0.000 0.000 0.275 230 L C -1.031 175.641 176.870 -0.330 0.000 0.987 230 L CA -0.751 54.012 54.840 -0.128 0.000 0.828 230 L CB 1.689 43.718 42.059 -0.049 0.000 1.249 230 L HN 0.481 nan 8.230 nan 0.000 0.409 231 V N 1.307 120.833 119.914 -0.646 0.000 2.863 231 V HA 0.602 4.722 4.120 0.000 0.000 0.307 231 V C 0.201 176.075 176.094 -0.366 0.000 1.061 231 V CA -0.805 61.123 62.300 -0.620 0.000 1.024 231 V CB 1.393 32.612 31.823 -1.006 0.000 1.049 231 V HN 0.854 nan 8.190 nan 0.000 0.471 232 E N 1.398 121.447 120.200 -0.252 0.000 2.392 232 E HA 0.244 4.594 4.350 0.000 0.000 0.264 232 E C 0.075 176.606 176.600 -0.115 0.000 1.024 232 E CA 0.045 56.354 56.400 -0.151 0.000 0.903 232 E CB 0.602 30.236 29.700 -0.110 0.000 0.963 232 E HN 0.930 nan 8.360 nan 0.000 0.432 233 T N 5.055 119.577 114.554 -0.055 0.000 2.934 233 T HA 0.113 4.463 4.350 0.000 0.000 0.306 233 T C -0.056 174.673 174.700 0.049 0.000 1.042 233 T CA 0.225 62.344 62.100 0.032 0.000 1.145 233 T CB 0.064 68.952 68.868 0.033 0.000 0.982 233 T HN 0.436 nan 8.240 nan 0.000 0.544 234 R N 2.989 123.563 120.500 0.123 0.000 2.795 234 R HA 0.583 4.923 4.340 0.000 0.000 0.275 234 R C -3.295 173.146 176.300 0.234 0.000 0.981 234 R CA -2.494 53.692 56.100 0.144 0.000 0.917 234 R CB 1.458 31.801 30.300 0.071 0.000 1.202 234 R HN 0.277 nan 8.270 nan 0.000 0.469 235 P HA 0.102 nan 4.420 nan 0.000 0.280 235 P C -0.033 177.202 177.300 -0.108 0.000 1.244 235 P CA -0.162 62.904 63.100 -0.056 0.000 0.784 235 P CB 1.705 33.386 31.700 -0.031 0.000 0.913 236 A N 3.230 125.919 122.820 -0.217 0.000 2.016 236 A HA 0.276 4.596 4.320 0.000 0.000 0.217 236 A C 1.690 179.211 177.584 -0.105 0.000 1.162 236 A CA 1.557 53.520 52.037 -0.122 0.000 0.662 236 A CB -1.208 17.709 19.000 -0.138 0.000 0.812 236 A HN 0.692 nan 8.150 nan 0.000 0.450 237 G N -0.183 108.528 108.800 -0.148 0.000 2.238 237 G HA2 -0.241 3.720 3.960 0.000 0.000 0.217 237 G HA3 -0.241 3.720 3.960 0.000 0.000 0.217 237 G C 0.324 175.162 174.900 -0.103 0.000 0.996 237 G CA 0.760 45.798 45.100 -0.103 0.000 0.632 237 G HN 0.822 nan 8.290 nan 0.000 0.503 238 D N -0.110 120.218 120.400 -0.121 0.000 2.462 238 D HA 0.462 5.102 4.640 0.000 0.000 0.221 238 D C 1.665 177.897 176.300 -0.112 0.000 1.173 238 D CA 0.561 54.503 54.000 -0.096 0.000 0.831 238 D CB -0.180 40.575 40.800 -0.074 0.000 1.001 238 D HN 1.569 nan 8.370 nan 0.000 0.499 239 G N -0.002 108.697 108.800 -0.169 0.000 2.234 239 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 239 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 239 G C 0.582 175.339 174.900 -0.238 0.000 0.997 239 G CA 0.394 45.402 45.100 -0.153 0.000 0.623 239 G HN 0.809 nan 8.290 nan 0.000 0.514 240 T N -1.365 113.009 114.554 -0.301 0.000 2.910 240 T HA 0.805 5.155 4.350 0.000 0.000 0.279 240 T C -0.057 174.198 174.700 -0.741 0.000 0.989 240 T CA -0.639 61.279 62.100 -0.303 0.000 0.968 240 T CB 2.025 70.821 68.868 -0.121 0.000 1.135 240 T HN 0.411 nan 8.240 nan 0.000 0.562 241 F N -0.386 119.304 119.950 -0.435 0.000 2.631 241 F HA 0.633 5.160 4.527 0.000 0.000 0.328 241 F C 0.328 175.583 175.800 -0.909 0.000 1.067 241 F CA -0.979 56.640 58.000 -0.635 0.000 0.969 241 F CB 2.278 40.882 39.000 -0.660 0.000 1.332 241 F HN 0.590 nan 8.300 nan 0.000 0.490 242 Q N 0.766 120.437 119.800 -0.214 0.000 2.456 242 Q HA 0.668 5.008 4.340 0.000 0.000 0.283 242 Q C -1.508 174.683 176.000 0.319 0.000 1.084 242 Q CA -1.330 54.540 55.803 0.113 0.000 0.801 242 Q CB 3.866 32.740 28.738 0.226 0.000 1.434 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.097 121.759 120.400 0.437 0.000 2.625 243 K HA 0.479 4.799 4.320 0.000 0.000 0.284 243 K C -2.069 174.634 176.600 0.171 0.000 0.984 243 K CA -0.593 55.818 56.287 0.206 0.000 0.865 243 K CB 1.940 34.580 32.500 0.233 0.000 1.468 243 K HN 0.784 nan 8.250 nan 0.000 0.407 244 W N 0.627 121.836 121.300 -0.152 0.000 3.137 244 W HA 0.800 5.460 4.660 0.000 0.000 0.324 244 W C -2.050 174.345 176.519 -0.206 0.000 1.253 244 W CA -1.044 56.096 57.345 -0.343 0.000 1.183 244 W CB 1.280 30.177 29.460 -0.937 0.000 1.424 244 W HN 0.699 nan 8.180 nan 0.000 0.566 245 A N 1.340 124.402 122.820 0.403 0.000 2.422 245 A HA 0.882 5.202 4.320 0.000 0.000 0.302 245 A C -1.317 176.704 177.584 0.728 0.000 1.041 245 A CA -0.413 51.919 52.037 0.492 0.000 0.708 245 A CB 1.378 20.526 19.000 0.248 0.000 1.257 245 A HN 1.327 nan 8.150 nan 0.000 0.414 246 A N 1.059 124.257 122.820 0.630 0.000 2.384 246 A HA 0.898 5.218 4.320 0.000 0.000 0.312 246 A C -1.002 176.512 177.584 -0.116 0.000 1.113 246 A CA -0.635 51.556 52.037 0.257 0.000 0.779 246 A CB 1.608 20.628 19.000 0.033 0.000 1.307 246 A HN 1.512 nan 8.150 nan 0.000 0.436 247 V N 0.565 120.168 119.914 -0.519 0.000 2.932 247 V HA 0.418 4.538 4.120 0.000 0.000 0.307 247 V C -0.722 175.032 176.094 -0.567 0.000 1.147 247 V CA -0.581 61.305 62.300 -0.690 0.000 0.951 247 V CB 2.033 33.090 31.823 -1.277 0.000 1.031 247 V HN 0.741 nan 8.190 nan 0.000 0.426 248 V N 4.629 124.295 119.914 -0.414 0.000 2.439 248 V HA 0.724 4.844 4.120 0.000 0.000 0.282 248 V C -0.096 175.756 176.094 -0.404 0.000 1.039 248 V CA -0.247 61.846 62.300 -0.346 0.000 0.913 248 V CB 1.586 33.283 31.823 -0.210 0.000 0.983 248 V HN 0.806 nan 8.190 nan 0.000 0.460 249 V N 3.266 122.928 119.914 -0.419 0.000 3.130 249 V HA 0.748 4.868 4.120 0.000 0.000 0.310 249 V C -3.023 172.959 176.094 -0.187 0.000 1.158 249 V CA -2.941 59.120 62.300 -0.399 0.000 1.029 249 V CB 2.295 33.649 31.823 -0.781 0.000 1.057 249 V HN 0.629 nan 8.190 nan 0.000 0.436 250 P HA 0.299 nan 4.420 nan 0.000 0.271 250 P C -0.194 177.115 177.300 0.015 0.000 1.226 250 P CA 0.338 63.435 63.100 -0.005 0.000 0.765 250 P CB 0.617 32.335 31.700 0.031 0.000 0.835 251 S N 2.664 118.383 115.700 0.033 0.000 2.563 251 S HA 0.293 4.763 4.470 0.000 0.000 0.294 251 S C 1.622 176.273 174.600 0.084 0.000 1.279 251 S CA 1.080 59.322 58.200 0.070 0.000 1.069 251 S CB -0.420 62.837 63.200 0.096 0.000 0.828 251 S HN 0.906 nan 8.310 nan 0.000 0.497 252 G N 2.378 111.243 108.800 0.108 0.000 2.234 252 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 252 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 252 G C 0.451 175.422 174.900 0.119 0.000 0.997 252 G CA -0.147 45.016 45.100 0.104 0.000 0.623 252 G HN 0.584 nan 8.290 nan 0.000 0.514 253 Q N 0.102 119.983 119.800 0.134 0.000 2.198 253 Q HA 0.306 4.646 4.340 0.000 0.000 0.209 253 Q C 1.630 177.798 176.000 0.280 0.000 0.848 253 Q CA 0.465 56.376 55.803 0.180 0.000 0.974 253 Q CB 0.594 29.444 28.738 0.187 0.000 1.115 253 Q HN 0.638 nan 8.270 nan 0.000 0.494 254 E N 1.095 121.440 120.200 0.241 0.000 2.171 254 E HA -0.218 4.132 4.350 0.000 0.000 0.197 254 E C 1.676 178.515 176.600 0.400 0.000 0.997 254 E CA 1.011 57.583 56.400 0.287 0.000 0.810 254 E CB 0.005 29.870 29.700 0.275 0.000 0.738 254 E HN 0.353 nan 8.360 nan 0.000 0.467 255 Q N 0.206 120.191 119.800 0.309 0.000 2.291 255 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 255 Q C 1.591 177.710 176.000 0.198 0.000 0.976 255 Q CA 0.896 56.844 55.803 0.242 0.000 0.875 255 Q CB 0.109 28.943 28.738 0.160 0.000 0.927 255 Q HN 0.206 nan 8.270 nan 0.000 0.450 256 R N -1.144 119.462 120.500 0.177 0.000 2.193 256 R HA -0.030 4.310 4.340 0.000 0.000 0.213 256 R C -0.185 176.038 176.300 -0.128 0.000 1.055 256 R CA 0.338 56.416 56.100 -0.037 0.000 0.995 256 R CB 0.251 30.412 30.300 -0.232 0.000 0.893 256 R HN 0.144 nan 8.270 nan 0.000 0.459 257 Y N 0.556 120.957 120.300 0.169 0.000 2.323 257 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 257 Y C 0.584 176.709 175.900 0.374 0.000 1.092 257 Y CA -0.736 57.520 58.100 0.260 0.000 1.150 257 Y CB 1.625 40.189 38.460 0.173 0.000 1.200 257 Y HN -0.119 nan 8.280 nan 0.000 0.472 258 T N -0.679 114.202 114.554 0.545 0.000 2.893 258 T HA 0.464 4.814 4.350 0.000 0.000 0.293 258 T C -1.024 173.780 174.700 0.173 0.000 1.027 258 T CA -0.878 61.408 62.100 0.310 0.000 0.988 258 T CB 1.139 70.099 68.868 0.154 0.000 1.043 258 T HN 0.800 nan 8.240 nan 0.000 0.461 259 c N 4.596 123.023 118.600 -0.288 0.000 2.295 259 c HA 0.562 5.132 4.570 0.000 0.000 0.331 259 c C -0.223 173.557 174.090 -0.518 0.000 1.280 259 c CA -0.421 55.504 56.329 -0.673 0.000 1.746 259 c CB -0.937 40.964 42.510 -1.014 0.000 2.328 259 c HN 0.995 nan 8.230 nan 0.000 0.521 260 H N 4.517 123.433 119.070 -0.257 0.000 2.476 260 H HA 0.481 5.037 4.556 0.000 0.000 0.328 260 H C -0.701 174.536 175.328 -0.152 0.000 1.073 260 H CA -0.315 55.648 56.048 -0.143 0.000 1.229 260 H CB 1.733 31.446 29.762 -0.081 0.000 1.432 260 H HN 0.510 nan 8.280 nan 0.000 0.477 261 V N 4.528 124.406 119.914 -0.059 0.000 2.378 261 V HA 0.186 4.306 4.120 0.000 0.000 0.288 261 V C -0.208 175.866 176.094 -0.034 0.000 1.016 261 V CA -0.725 61.531 62.300 -0.073 0.000 0.840 261 V CB 1.683 33.448 31.823 -0.097 0.000 0.994 261 V HN 0.737 nan 8.190 nan 0.000 0.431 262 Q N 3.278 123.056 119.800 -0.036 0.000 2.316 262 Q HA 0.716 5.056 4.340 0.000 0.000 0.264 262 Q C -1.102 174.899 176.000 0.000 0.000 0.987 262 Q CA -0.629 55.165 55.803 -0.015 0.000 0.852 262 Q CB 2.546 31.268 28.738 -0.028 0.000 1.287 262 Q HN 0.868 nan 8.270 nan 0.000 0.448 263 H N -0.259 118.753 119.070 -0.095 0.000 3.094 263 H HA 0.045 4.601 4.556 0.000 0.000 0.346 263 H C -0.122 175.180 175.328 -0.044 0.000 1.238 263 H CA -0.368 55.618 56.048 -0.103 0.000 1.209 263 H CB 1.564 31.237 29.762 -0.148 0.000 1.911 263 H HN 0.748 nan 8.280 nan 0.000 0.540 264 E N 2.289 122.216 120.200 -0.456 0.000 2.267 264 E HA -0.102 4.248 4.350 0.000 0.000 0.197 264 E C 1.270 177.882 176.600 0.020 0.000 0.998 264 E CA 1.333 57.609 56.400 -0.206 0.000 0.830 264 E CB -0.248 29.292 29.700 -0.267 0.000 0.751 264 E HN 0.772 nan 8.360 nan 0.000 0.491 265 G N 0.373 109.343 108.800 0.283 0.000 2.920 265 G HA2 0.111 4.071 3.960 0.000 0.000 0.208 265 G HA3 0.111 4.071 3.960 0.000 0.000 0.208 265 G C 0.304 175.318 174.900 0.189 0.000 1.159 265 G CA -0.240 45.042 45.100 0.303 0.000 0.784 265 G HN 0.055 nan 8.290 nan 0.000 0.535 266 L N 0.344 121.657 121.223 0.150 0.000 2.305 266 L HA 0.326 4.666 4.340 0.000 0.000 0.284 266 L C -1.460 175.444 176.870 0.057 0.000 1.013 266 L CA -1.905 52.989 54.840 0.089 0.000 0.819 266 L CB 2.345 44.450 42.059 0.075 0.000 1.227 266 L HN -0.123 nan 8.230 nan 0.000 0.417 267 P HA -0.153 nan 4.420 nan 0.000 0.216 267 P C -0.532 176.785 177.300 0.027 0.000 1.153 267 P CA 1.359 64.479 63.100 0.035 0.000 0.858 267 P CB 0.134 31.854 31.700 0.032 0.000 0.789 268 K N -1.928 118.489 120.400 0.027 0.000 2.477 268 K HA 0.453 4.773 4.320 0.000 0.000 0.255 268 K C -3.048 173.566 176.600 0.025 0.000 0.952 268 K CA -2.354 53.947 56.287 0.023 0.000 0.826 268 K CB 1.437 33.950 32.500 0.022 0.000 1.331 268 K HN -0.250 nan 8.250 nan 0.000 0.437 269 P HA 0.018 nan 4.420 nan 0.000 0.266 269 P C -0.451 176.859 177.300 0.016 0.000 1.195 269 P CA -0.092 63.023 63.100 0.026 0.000 0.768 269 P CB 0.628 32.354 31.700 0.043 0.000 0.838 270 L N 2.182 123.400 121.223 -0.008 0.000 2.379 270 L HA 0.403 4.743 4.340 0.000 0.000 0.269 270 L C 0.811 177.621 176.870 -0.101 0.000 1.084 270 L CA -0.147 54.671 54.840 -0.035 0.000 0.802 270 L CB 0.994 43.032 42.059 -0.033 0.000 1.175 270 L HN 0.357 nan 8.230 nan 0.000 0.448 271 T N 3.090 117.565 114.554 -0.131 0.000 2.881 271 T HA 0.587 4.937 4.350 0.000 0.000 0.291 271 T C -0.609 173.987 174.700 -0.173 0.000 0.990 271 T CA -0.441 61.493 62.100 -0.276 0.000 0.976 271 T CB 1.412 70.132 68.868 -0.247 0.000 0.970 271 T HN 0.112 nan 8.240 nan 0.000 0.438 272 L N 2.866 123.975 121.223 -0.190 0.000 2.334 272 L HA 0.742 5.082 4.340 0.000 0.000 0.273 272 L C 0.206 177.089 176.870 0.021 0.000 1.013 272 L CA -0.583 54.224 54.840 -0.056 0.000 0.816 272 L CB 1.656 43.698 42.059 -0.028 0.000 1.278 272 L HN 0.435 nan 8.230 nan 0.000 0.431 273 R N 1.203 121.769 120.500 0.110 0.000 2.698 273 R HA 0.283 4.623 4.340 0.000 0.000 0.275 273 R C -1.692 174.767 176.300 0.265 0.000 1.001 273 R CA -0.673 55.552 56.100 0.208 0.000 0.896 273 R CB 1.777 32.160 30.300 0.140 0.000 1.218 273 R HN 0.718 nan 8.270 nan 0.000 0.462 274 W N 4.459 125.849 121.300 0.151 0.000 2.303 274 W HA 0.176 4.836 4.660 0.000 0.000 0.334 274 W C -0.086 176.482 176.519 0.082 0.000 1.197 274 W CA -0.023 57.396 57.345 0.124 0.000 1.262 274 W CB 0.786 30.341 29.460 0.158 0.000 1.153 274 W HN 0.737 nan 8.180 nan 0.000 0.596 275 E N 0.000 119.738 120.200 -0.770 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.096 56.400 -0.506 0.000 0.976 275 E CB 0.000 29.275 29.700 -0.708 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440