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 2bst_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 0.001 0.000 0.244 1 G C 0.000 174.743 174.900 -0.262 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 2 S N 0.516 116.054 115.700 -0.270 0.000 2.579 2 S HA 0.600 5.070 4.470 0.001 0.000 0.275 2 S C -0.525 173.763 174.600 -0.519 0.000 1.345 2 S CA -0.102 57.951 58.200 -0.244 0.000 1.031 2 S CB 0.324 63.454 63.200 -0.116 0.000 0.892 2 S HN 0.509 nan 8.310 nan 0.000 0.529 3 H N -0.145 118.938 119.070 0.021 0.000 2.985 3 H HA 0.625 5.181 4.556 0.001 0.000 0.360 3 H C -0.539 174.820 175.328 0.051 0.000 1.221 3 H CA -0.637 55.429 56.048 0.031 0.000 1.121 3 H CB 1.946 31.718 29.762 0.017 0.000 1.854 3 H HN 0.706 nan 8.280 nan 0.000 0.551 4 S N 0.929 116.749 115.700 0.200 0.000 2.588 4 S HA 0.661 5.131 4.470 0.001 0.000 0.275 4 S C -0.844 173.848 174.600 0.153 0.000 1.130 4 S CA -0.934 57.358 58.200 0.154 0.000 0.855 4 S CB 2.847 66.110 63.200 0.105 0.000 1.116 4 S HN 0.604 nan 8.310 nan 0.000 0.472 5 M N 1.932 121.614 119.600 0.138 0.000 2.393 5 M HA 0.681 5.162 4.480 0.001 0.000 0.299 5 M C -1.735 174.574 176.300 0.015 0.000 1.103 5 M CA -0.368 55.007 55.300 0.124 0.000 0.910 5 M CB 1.637 34.347 32.600 0.184 0.000 1.659 5 M HN 0.812 nan 8.290 nan 0.000 0.445 6 R N 3.181 123.608 120.500 -0.121 0.000 2.698 6 R HA 0.469 4.809 4.340 0.001 0.000 0.275 6 R C -2.146 173.759 176.300 -0.658 0.000 1.001 6 R CA -0.621 55.233 56.100 -0.412 0.000 0.896 6 R CB 1.744 31.690 30.300 -0.590 0.000 1.218 6 R HN 0.712 nan 8.270 nan 0.000 0.462 7 Y N 1.438 121.324 120.300 -0.691 0.000 2.326 7 Y HA 0.467 5.018 4.550 0.001 0.000 0.331 7 Y C -0.417 174.936 175.900 -0.913 0.000 0.962 7 Y CA -0.644 57.028 58.100 -0.713 0.000 1.167 7 Y CB 1.275 39.241 38.460 -0.823 0.000 1.148 7 Y HN 0.369 nan 8.280 nan 0.000 0.463 8 F N 2.551 122.310 119.950 -0.318 0.000 2.422 8 F HA 0.571 5.099 4.527 0.001 0.000 0.333 8 F C -0.260 175.222 175.800 -0.530 0.000 1.095 8 F CA -0.801 57.038 58.000 -0.268 0.000 1.038 8 F CB 1.198 40.151 39.000 -0.078 0.000 1.156 8 F HN 0.459 nan 8.300 nan 0.000 0.483 9 H N -0.757 118.427 119.070 0.191 0.000 2.806 9 H HA 0.657 5.213 4.556 0.001 0.000 0.367 9 H C -1.060 174.301 175.328 0.055 0.000 1.136 9 H CA -1.069 55.008 56.048 0.047 0.000 1.178 9 H CB 1.930 31.791 29.762 0.165 0.000 1.718 9 H HN 0.445 nan 8.280 nan 0.000 0.540 10 T N 1.351 115.930 114.554 0.041 0.000 2.928 10 T HA 0.467 4.818 4.350 0.001 0.000 0.296 10 T C -0.713 174.057 174.700 0.117 0.000 1.000 10 T CA -0.836 61.314 62.100 0.083 0.000 0.989 10 T CB 1.537 70.424 68.868 0.031 0.000 1.005 10 T HN 0.509 nan 8.240 nan 0.000 0.442 11 S N 2.326 118.152 115.700 0.210 0.000 2.519 11 S HA 0.736 5.206 4.470 0.001 0.000 0.309 11 S C -0.936 173.761 174.600 0.161 0.000 1.100 11 S CA -0.509 57.846 58.200 0.258 0.000 1.059 11 S CB 0.615 64.002 63.200 0.312 0.000 1.008 11 S HN 0.511 nan 8.310 nan 0.000 0.478 12 V N 4.955 124.949 119.914 0.132 0.000 2.482 12 V HA 0.464 4.584 4.120 0.001 0.000 0.295 12 V C 0.198 176.340 176.094 0.080 0.000 1.026 12 V CA -0.883 61.467 62.300 0.084 0.000 0.856 12 V CB 1.504 33.354 31.823 0.045 0.000 1.001 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 4.879 120.629 115.700 0.082 0.000 2.592 13 S HA 0.608 5.079 4.470 0.001 0.000 0.271 13 S C 0.108 174.731 174.600 0.038 0.000 1.326 13 S CA -0.710 57.535 58.200 0.074 0.000 1.024 13 S CB 0.673 63.936 63.200 0.105 0.000 0.921 13 S HN 0.901 nan 8.310 nan 0.000 0.527 14 R N -0.103 120.418 120.500 0.035 0.000 2.687 14 R HA 0.365 4.706 4.340 0.001 0.000 0.264 14 R C -3.391 172.920 176.300 0.019 0.000 1.715 14 R CA -1.684 54.425 56.100 0.016 0.000 1.633 14 R CB -0.113 30.196 30.300 0.015 0.000 1.353 14 R HN 0.337 nan 8.270 nan 0.000 0.653 15 P HA -0.039 nan 4.420 nan 0.000 0.260 15 P C 0.963 178.272 177.300 0.015 0.000 1.172 15 P CA 1.861 64.975 63.100 0.024 0.000 0.760 15 P CB 0.746 32.463 31.700 0.028 0.000 0.773 16 G N 3.296 112.105 108.800 0.015 0.000 2.199 16 G HA2 -0.300 3.661 3.960 0.001 0.000 0.254 16 G HA3 -0.300 3.661 3.960 0.001 0.000 0.254 16 G C 0.591 175.497 174.900 0.010 0.000 0.982 16 G CA -0.250 44.857 45.100 0.011 0.000 0.632 16 G HN 0.583 nan 8.290 nan 0.000 0.529 17 R N 0.247 120.754 120.500 0.012 0.000 2.748 17 R HA 0.503 4.843 4.340 0.001 0.000 0.395 17 R C 1.038 177.348 176.300 0.016 0.000 1.128 17 R CA 0.320 56.427 56.100 0.011 0.000 1.042 17 R CB 0.578 30.883 30.300 0.008 0.000 1.392 17 R HN 1.477 nan 8.270 nan 0.000 0.582 18 G N 1.120 109.930 108.800 0.018 0.000 2.698 18 G HA2 -0.214 3.746 3.960 0.001 0.000 0.225 18 G HA3 -0.214 3.746 3.960 0.001 0.000 0.225 18 G C -0.672 174.245 174.900 0.029 0.000 1.345 18 G CA -0.883 44.230 45.100 0.021 0.000 0.871 18 G HN 0.155 nan 8.290 nan 0.000 0.540 19 E N 0.901 121.121 120.200 0.033 0.000 2.392 19 E HA 0.386 4.736 4.350 0.001 0.000 0.259 19 E C -1.900 174.734 176.600 0.058 0.000 1.108 19 E CA -1.254 55.170 56.400 0.041 0.000 0.916 19 E CB 0.113 29.836 29.700 0.038 0.000 0.989 19 E HN 0.267 nan 8.360 nan 0.000 0.432 20 P HA -0.020 nan 4.420 nan 0.000 0.264 20 P C -0.133 177.245 177.300 0.129 0.000 1.183 20 P CA 0.396 63.553 63.100 0.094 0.000 0.763 20 P CB 0.411 32.172 31.700 0.102 0.000 0.807 21 R N 2.991 123.568 120.500 0.128 0.000 2.490 21 R HA 0.416 4.757 4.340 0.001 0.000 0.280 21 R C -1.042 175.411 176.300 0.255 0.000 1.077 21 R CA -0.176 56.016 56.100 0.154 0.000 1.065 21 R CB 0.126 30.481 30.300 0.092 0.000 1.003 21 R HN 0.352 nan 8.270 nan 0.000 0.470 22 F N 5.520 125.541 119.950 0.119 0.000 2.529 22 F HA 0.554 5.082 4.527 0.001 0.000 0.320 22 F C -1.322 174.602 175.800 0.205 0.000 1.118 22 F CA -0.838 57.262 58.000 0.167 0.000 0.915 22 F CB 1.179 40.297 39.000 0.197 0.000 1.161 22 F HN 0.329 nan 8.300 nan 0.000 0.445 23 I N 5.004 125.261 120.570 -0.522 0.000 2.571 23 I HA 0.347 4.517 4.170 0.001 0.000 0.289 23 I C -0.879 174.922 176.117 -0.527 0.000 1.115 23 I CA -0.553 60.532 61.300 -0.358 0.000 1.045 23 I CB 2.413 40.331 38.000 -0.138 0.000 1.238 23 I HN 0.594 nan 8.210 nan 0.000 0.424 24 T N 6.054 120.401 114.554 -0.344 0.000 2.893 24 T HA 0.803 5.153 4.350 0.001 0.000 0.293 24 T C -1.144 173.513 174.700 -0.071 0.000 1.027 24 T CA -0.470 61.481 62.100 -0.248 0.000 0.988 24 T CB 1.506 70.262 68.868 -0.187 0.000 1.043 24 T HN 0.460 nan 8.240 nan 0.000 0.461 25 V N 1.291 121.184 119.914 -0.034 0.000 3.007 25 V HA 1.045 5.166 4.120 0.001 0.000 0.311 25 V C 0.065 176.176 176.094 0.028 0.000 1.120 25 V CA -0.787 61.505 62.300 -0.013 0.000 0.980 25 V CB 1.662 33.503 31.823 0.029 0.000 1.033 25 V HN 1.141 nan 8.190 nan 0.000 0.429 26 G N 1.117 109.787 108.800 -0.217 0.000 2.495 26 G HA2 0.744 4.705 3.960 0.001 0.000 0.318 26 G HA3 0.744 4.705 3.960 0.001 0.000 0.318 26 G C -2.026 172.762 174.900 -0.186 0.000 1.257 26 G CA -0.667 44.214 45.100 -0.365 0.000 0.962 26 G HN 0.677 nan 8.290 nan 0.000 0.483 27 Y N -0.177 120.263 120.300 0.234 0.000 2.545 27 Y HA 0.587 5.137 4.550 0.001 0.000 0.348 27 Y C -0.240 175.929 175.900 0.448 0.000 1.002 27 Y CA -0.912 57.481 58.100 0.488 0.000 1.039 27 Y CB 2.878 41.554 38.460 0.360 0.000 1.271 27 Y HN 0.380 nan 8.280 nan 0.000 0.467 28 V N 3.494 123.718 119.914 0.517 0.000 2.407 28 V HA 0.314 4.434 4.120 0.001 0.000 0.291 28 V C -0.365 175.935 176.094 0.344 0.000 1.018 28 V CA -0.744 61.706 62.300 0.249 0.000 0.842 28 V CB 0.951 32.778 31.823 0.006 0.000 0.996 28 V HN 0.979 nan 8.190 nan 0.000 0.426 29 D N 3.397 123.967 120.400 0.284 0.000 3.771 29 D HA -0.225 4.415 4.640 0.001 0.000 0.145 29 D C 0.420 176.908 176.300 0.313 0.000 0.892 29 D CA 1.785 55.941 54.000 0.260 0.000 1.080 29 D CB -0.278 40.711 40.800 0.315 0.000 0.498 29 D HN 0.698 nan 8.370 nan 0.000 0.499 30 D N 0.600 121.230 120.400 0.384 0.000 2.463 30 D HA 0.162 4.802 4.640 0.001 0.000 0.224 30 D C -0.354 176.407 176.300 0.768 0.000 1.174 30 D CA 0.333 54.625 54.000 0.485 0.000 0.829 30 D CB 0.294 41.287 40.800 0.322 0.000 0.993 30 D HN 0.035 nan 8.370 nan 0.000 0.497 31 T N 1.468 116.450 114.554 0.714 0.000 2.758 31 T HA 0.292 4.643 4.350 0.001 0.000 0.285 31 T C 0.044 175.004 174.700 0.433 0.000 0.981 31 T CA -0.598 61.836 62.100 0.556 0.000 0.965 31 T CB 1.696 70.864 68.868 0.501 0.000 0.927 31 T HN -0.009 nan 8.240 nan 0.000 0.448 32 L N 5.163 126.448 121.223 0.103 0.000 2.410 32 L HA 0.407 4.747 4.340 0.001 0.000 0.273 32 L C 0.286 177.127 176.870 -0.050 0.000 1.152 32 L CA 0.218 54.829 54.840 -0.381 0.000 0.855 32 L CB -0.084 41.695 42.059 -0.467 0.000 1.129 32 L HN 0.735 nan 8.230 nan 0.000 0.463 33 F N 4.785 124.568 119.950 -0.279 0.000 2.819 33 F HA 0.513 5.041 4.527 0.001 0.000 0.325 33 F C -0.282 175.402 175.800 -0.194 0.000 1.041 33 F CA -0.047 57.757 58.000 -0.327 0.000 1.184 33 F CB -0.340 38.373 39.000 -0.478 0.000 1.019 33 F HN 0.223 nan 8.300 nan 0.000 0.590 34 V N 0.634 120.172 119.914 -0.627 0.000 3.049 34 V HA 0.924 5.044 4.120 0.001 0.000 0.309 34 V C -1.140 174.823 176.094 -0.218 0.000 1.148 34 V CA -1.131 60.971 62.300 -0.331 0.000 0.990 34 V CB 2.024 33.663 31.823 -0.307 0.000 1.039 34 V HN 0.592 nan 8.190 nan 0.000 0.430 35 R N 2.201 122.666 120.500 -0.058 0.000 2.707 35 R HA 0.884 5.225 4.340 0.001 0.000 0.272 35 R C -1.876 174.490 176.300 0.109 0.000 1.011 35 R CA -0.604 55.486 56.100 -0.016 0.000 0.893 35 R CB 1.690 31.948 30.300 -0.070 0.000 1.233 35 R HN 1.122 nan 8.270 nan 0.000 0.464 36 F N 1.285 121.213 119.950 -0.037 0.000 2.588 36 F HA 0.520 5.048 4.527 0.001 0.000 0.314 36 F C -1.833 173.963 175.800 -0.007 0.000 1.134 36 F CA -0.694 57.316 58.000 0.017 0.000 0.961 36 F CB 2.423 41.480 39.000 0.096 0.000 1.239 36 F HN 0.732 nan 8.300 nan 0.000 0.448 37 D N 2.720 122.836 120.400 -0.474 0.000 2.686 37 D HA 0.199 4.839 4.640 0.001 0.000 0.249 37 D C 0.524 176.619 176.300 -0.343 0.000 1.260 37 D CA 0.055 53.917 54.000 -0.229 0.000 0.910 37 D CB 2.197 42.898 40.800 -0.165 0.000 1.323 37 D HN 0.536 nan 8.370 nan 0.000 0.561 38 S N 2.389 118.111 115.700 0.038 0.000 2.469 38 S HA -0.155 4.316 4.470 0.001 0.000 0.238 38 S C 0.880 175.483 174.600 0.005 0.000 0.998 38 S CA 0.815 59.087 58.200 0.121 0.000 0.957 38 S CB 0.098 63.501 63.200 0.338 0.000 0.764 38 S HN 0.366 nan 8.310 nan 0.000 0.514 39 D N 1.881 122.266 120.400 -0.025 0.000 2.339 39 D HA 0.438 5.079 4.640 0.001 0.000 0.217 39 D C 0.716 176.975 176.300 -0.068 0.000 1.050 39 D CA 0.374 54.356 54.000 -0.029 0.000 0.856 39 D CB 0.171 40.963 40.800 -0.013 0.000 0.922 39 D HN 0.600 nan 8.370 nan 0.000 0.518 40 A N 0.414 123.158 122.820 -0.127 0.000 2.425 40 A HA 0.488 4.808 4.320 0.001 0.000 0.242 40 A C 1.731 179.255 177.584 -0.100 0.000 1.077 40 A CA 0.294 52.251 52.037 -0.132 0.000 0.781 40 A CB 0.532 19.410 19.000 -0.203 0.000 1.020 40 A HN 0.149 nan 8.150 nan 0.000 0.494 41 A N 1.719 124.492 122.820 -0.077 0.000 1.870 41 A HA -0.064 4.256 4.320 0.001 0.000 0.219 41 A C 1.331 178.883 177.584 -0.052 0.000 1.224 41 A CA 2.286 54.290 52.037 -0.055 0.000 0.650 41 A CB -0.656 18.314 19.000 -0.049 0.000 0.836 41 A HN 1.042 nan 8.150 nan 0.000 0.454 42 S N 0.894 116.555 115.700 -0.064 0.000 2.269 42 S HA 0.465 4.935 4.470 0.001 0.000 0.194 42 S C -2.780 171.774 174.600 -0.077 0.000 1.547 42 S CA -0.992 57.179 58.200 -0.048 0.000 1.186 42 S CB 0.828 64.009 63.200 -0.033 0.000 1.069 42 S HN 0.249 nan 8.310 nan 0.000 0.473 43 P HA 0.081 nan 4.420 nan 0.000 0.257 43 P C -0.098 177.155 177.300 -0.078 0.000 1.162 43 P CA 0.521 63.467 63.100 -0.257 0.000 0.762 43 P CB 0.290 31.882 31.700 -0.180 0.000 0.753 44 R N 1.904 122.312 120.500 -0.154 0.000 2.663 44 R HA 0.215 4.556 4.340 0.001 0.000 0.267 44 R C -1.000 175.439 176.300 0.232 0.000 1.038 44 R CA -0.792 55.407 56.100 0.165 0.000 0.886 44 R CB 1.523 31.865 30.300 0.070 0.000 1.249 44 R HN 0.377 nan 8.270 nan 0.000 0.463 45 E N 2.183 122.652 120.200 0.449 0.000 2.290 45 E HA 0.064 4.415 4.350 0.001 0.000 0.277 45 E C -1.007 175.728 176.600 0.226 0.000 1.035 45 E CA 0.113 56.761 56.400 0.414 0.000 0.873 45 E CB 0.798 30.752 29.700 0.425 0.000 1.029 45 E HN 0.363 nan 8.360 nan 0.000 0.419 46 E N 5.533 125.782 120.200 0.082 0.000 2.227 46 E HA 0.368 4.719 4.350 0.001 0.000 0.268 46 E C -2.325 174.222 176.600 -0.088 0.000 0.907 46 E CA -2.326 53.994 56.400 -0.133 0.000 0.786 46 E CB 1.763 31.374 29.700 -0.150 0.000 1.191 46 E HN 0.449 nan 8.360 nan 0.000 0.411 47 P HA 0.152 nan 4.420 nan 0.000 0.275 47 P C -0.187 177.040 177.300 -0.122 0.000 1.228 47 P CA -0.362 62.703 63.100 -0.059 0.000 0.786 47 P CB 1.076 32.699 31.700 -0.128 0.000 0.927 48 R N 0.421 120.840 120.500 -0.134 0.000 2.566 48 R HA 0.501 4.841 4.340 0.001 0.000 0.388 48 R C -0.243 175.935 176.300 -0.204 0.000 0.989 48 R CA -0.274 55.731 56.100 -0.159 0.000 1.164 48 R CB 0.722 30.928 30.300 -0.157 0.000 1.459 48 R HN 0.600 nan 8.270 nan 0.000 0.553 49 A N 1.130 123.761 122.820 -0.315 0.000 2.488 49 A HA 0.555 4.876 4.320 0.001 0.000 0.298 49 A C -2.139 175.134 177.584 -0.517 0.000 1.044 49 A CA -1.119 50.609 52.037 -0.516 0.000 0.693 49 A CB 1.870 20.262 19.000 -1.014 0.000 1.272 49 A HN -0.170 nan 8.150 nan 0.000 0.402 50 P HA -0.151 nan 4.420 nan 0.000 0.218 50 P C 1.134 178.391 177.300 -0.072 0.000 1.148 50 P CA 1.469 64.484 63.100 -0.142 0.000 0.822 50 P CB -0.120 31.565 31.700 -0.025 0.000 0.784 51 W N -0.955 120.369 121.300 0.040 0.000 2.937 51 W HA 0.172 4.833 4.660 0.001 0.000 0.245 51 W C 1.151 177.708 176.519 0.062 0.000 1.306 51 W CA -0.329 57.040 57.345 0.039 0.000 1.470 51 W CB -1.099 28.368 29.460 0.013 0.000 1.132 51 W HN -0.116 nan 8.180 nan 0.000 0.675 52 I N 1.216 121.711 120.570 -0.124 0.000 3.941 52 I HA 0.043 4.214 4.170 0.001 0.000 0.321 52 I C 2.141 178.398 176.117 0.233 0.000 1.284 52 I CA 0.673 61.993 61.300 0.033 0.000 1.226 52 I CB -0.164 37.780 38.000 -0.094 0.000 1.045 52 I HN -0.178 nan 8.210 nan 0.000 0.420 53 E N 0.440 120.730 120.200 0.151 0.000 2.204 53 E HA -0.286 4.065 4.350 0.001 0.000 0.195 53 E C 1.869 178.609 176.600 0.234 0.000 0.990 53 E CA 1.382 57.891 56.400 0.182 0.000 0.821 53 E CB -0.065 29.662 29.700 0.045 0.000 0.750 53 E HN 0.700 nan 8.360 nan 0.000 0.477 54 Q N 0.854 120.768 119.800 0.191 0.000 2.291 54 Q HA -0.050 4.290 4.340 0.001 0.000 0.205 54 Q C 0.159 176.270 176.000 0.186 0.000 0.970 54 Q CA 0.533 56.438 55.803 0.169 0.000 0.876 54 Q CB -0.038 28.782 28.738 0.137 0.000 0.935 54 Q HN 0.020 nan 8.270 nan 0.000 0.455 55 E N 1.974 122.275 120.200 0.169 0.000 2.452 55 E HA 0.101 4.451 4.350 0.001 0.000 0.261 55 E C 0.318 177.072 176.600 0.257 0.000 0.987 55 E CA 0.710 57.117 56.400 0.012 0.000 0.926 55 E CB 0.547 29.847 29.700 -0.666 0.000 0.934 55 E HN 0.378 nan 8.360 nan 0.000 0.452 56 G N 3.107 112.030 108.800 0.206 0.000 2.621 56 G HA2 0.168 4.129 3.960 0.001 0.000 0.271 56 G HA3 0.168 4.129 3.960 0.001 0.000 0.271 56 G C -1.547 173.586 174.900 0.388 0.000 1.236 56 G CA -0.978 44.292 45.100 0.283 0.000 0.958 56 G HN 0.285 nan 8.290 nan 0.000 0.512 57 P HA -0.144 nan 4.420 nan 0.000 0.216 57 P C 1.499 178.962 177.300 0.272 0.000 1.157 57 P CA 1.526 64.820 63.100 0.324 0.000 0.880 57 P CB 0.201 32.022 31.700 0.201 0.000 0.791 58 E N -1.769 118.551 120.200 0.201 0.000 2.058 58 E HA -0.231 4.120 4.350 0.001 0.000 0.194 58 E C 1.983 178.653 176.600 0.116 0.000 0.997 58 E CA 1.216 57.703 56.400 0.146 0.000 0.801 58 E CB -1.416 28.365 29.700 0.135 0.000 0.746 58 E HN 0.370 nan 8.360 nan 0.000 0.450 59 Y N -0.396 119.881 120.300 -0.037 0.000 2.070 59 Y HA -0.286 4.264 4.550 0.001 0.000 0.280 59 Y C 1.861 177.588 175.900 -0.287 0.000 1.148 59 Y CA 1.933 59.891 58.100 -0.237 0.000 1.125 59 Y CB -0.533 37.678 38.460 -0.415 0.000 0.975 59 Y HN 0.090 nan 8.280 nan 0.000 0.492 60 W N 0.834 122.266 121.300 0.221 0.000 2.363 60 W HA -0.199 4.461 4.660 0.001 0.000 0.296 60 W C 2.234 178.758 176.519 0.009 0.000 1.212 60 W CA 1.052 58.459 57.345 0.103 0.000 1.260 60 W CB -0.380 29.176 29.460 0.160 0.000 1.131 60 W HN 0.104 nan 8.180 nan 0.000 0.530 61 D N -0.237 120.285 120.400 0.203 0.000 2.084 61 D HA -0.166 4.474 4.640 0.001 0.000 0.196 61 D C 2.035 178.342 176.300 0.012 0.000 0.985 61 D CA 1.336 55.403 54.000 0.111 0.000 0.826 61 D CB -0.665 40.192 40.800 0.095 0.000 0.978 61 D HN 0.130 nan 8.370 nan 0.000 0.456 62 R N 0.925 121.390 120.500 -0.058 0.000 2.080 62 R HA -0.161 4.179 4.340 0.001 0.000 0.236 62 R C 1.973 178.157 176.300 -0.192 0.000 1.137 62 R CA 1.361 57.382 56.100 -0.130 0.000 0.943 62 R CB 0.048 30.243 30.300 -0.175 0.000 0.846 62 R HN 0.069 nan 8.270 nan 0.000 0.431 63 E N -0.194 119.830 120.200 -0.293 0.000 2.058 63 E HA -0.170 4.181 4.350 0.001 0.000 0.194 63 E C 2.003 178.526 176.600 -0.129 0.000 0.997 63 E CA 1.976 58.200 56.400 -0.294 0.000 0.801 63 E CB -0.381 29.073 29.700 -0.411 0.000 0.746 63 E HN 0.443 nan 8.360 nan 0.000 0.450 64 T N 1.363 115.916 114.554 -0.002 0.000 2.708 64 T HA -0.209 4.141 4.350 0.001 0.000 0.266 64 T C 1.967 176.635 174.700 -0.053 0.000 1.037 64 T CA 1.690 63.830 62.100 0.066 0.000 1.146 64 T CB -0.212 68.761 68.868 0.175 0.000 0.865 64 T HN 0.248 nan 8.240 nan 0.000 0.435 65 Q N 0.093 119.859 119.800 -0.057 0.000 2.084 65 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 65 Q C 2.219 178.127 176.000 -0.153 0.000 0.978 65 Q CA 1.227 56.979 55.803 -0.085 0.000 0.844 65 Q CB -0.145 28.554 28.738 -0.065 0.000 0.898 65 Q HN 0.375 nan 8.270 nan 0.000 0.426 66 I N 0.523 120.986 120.570 -0.178 0.000 2.127 66 I HA -0.334 3.837 4.170 0.001 0.000 0.241 66 I C 2.516 178.480 176.117 -0.255 0.000 1.075 66 I CA 0.938 62.115 61.300 -0.206 0.000 1.334 66 I CB -1.537 36.332 38.000 -0.218 0.000 1.040 66 I HN 0.435 nan 8.210 nan 0.000 0.405 67 C N 0.910 120.015 119.300 -0.325 0.000 2.413 67 C HA -0.192 4.268 4.460 0.001 0.000 0.276 67 C C 2.851 177.450 174.990 -0.653 0.000 1.236 67 C CA 0.898 59.612 59.018 -0.507 0.000 1.735 67 C CB -1.002 26.123 27.740 -1.025 0.000 2.031 67 C HN 0.466 nan 8.230 nan 0.000 0.474 68 K N 0.896 120.991 120.400 -0.509 0.000 2.057 68 K HA -0.095 4.226 4.320 0.001 0.000 0.207 68 K C 2.234 178.653 176.600 -0.302 0.000 1.049 68 K CA 1.570 57.665 56.287 -0.320 0.000 0.931 68 K CB -0.315 32.114 32.500 -0.118 0.000 0.714 68 K HN 0.492 nan 8.250 nan 0.000 0.440 69 A N 1.379 124.043 122.820 -0.259 0.000 1.930 69 A HA -0.196 4.124 4.320 0.001 0.000 0.217 69 A C 2.021 179.440 177.584 -0.276 0.000 1.175 69 A CA 1.662 53.568 52.037 -0.218 0.000 0.627 69 A CB -0.284 18.612 19.000 -0.173 0.000 0.815 69 A HN 0.121 nan 8.150 nan 0.000 0.443 70 K N 0.119 120.305 120.400 -0.357 0.000 2.025 70 K HA 0.021 4.341 4.320 0.001 0.000 0.207 70 K C 2.052 178.278 176.600 -0.622 0.000 1.049 70 K CA 1.510 57.564 56.287 -0.388 0.000 0.933 70 K CB -0.510 31.819 32.500 -0.285 0.000 0.714 70 K HN 0.311 nan 8.250 nan 0.000 0.438 71 A N 0.556 122.731 122.820 -1.075 0.000 1.908 71 A HA -0.217 4.103 4.320 0.001 0.000 0.218 71 A C 2.113 179.447 177.584 -0.418 0.000 1.181 71 A CA 1.598 52.980 52.037 -1.092 0.000 0.627 71 A CB -0.595 17.865 19.000 -0.899 0.000 0.818 71 A HN 0.362 nan 8.150 nan 0.000 0.445 72 Q N -0.633 118.985 119.800 -0.304 0.000 2.046 72 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 72 Q C 2.273 178.193 176.000 -0.134 0.000 0.975 72 Q CA 2.095 57.798 55.803 -0.167 0.000 0.836 72 Q CB -1.049 27.609 28.738 -0.133 0.000 0.896 72 Q HN 0.673 nan 8.270 nan 0.000 0.428 73 T N 1.625 116.089 114.554 -0.151 0.000 2.746 73 T HA -0.129 4.222 4.350 0.001 0.000 0.267 73 T C 1.223 175.882 174.700 -0.069 0.000 1.039 73 T CA 1.415 63.457 62.100 -0.096 0.000 1.142 73 T CB -0.209 68.606 68.868 -0.089 0.000 0.866 73 T HN 0.193 nan 8.240 nan 0.000 0.444 74 D N 0.840 121.191 120.400 -0.081 0.000 2.144 74 D HA -0.027 4.614 4.640 0.001 0.000 0.199 74 D C 2.373 178.670 176.300 -0.006 0.000 0.984 74 D CA 0.835 54.830 54.000 -0.008 0.000 0.834 74 D CB -0.158 40.680 40.800 0.063 0.000 0.955 74 D HN 0.337 nan 8.370 nan 0.000 0.465 75 R N 0.331 120.814 120.500 -0.029 0.000 2.092 75 R HA -0.079 4.261 4.340 0.001 0.000 0.231 75 R C 2.161 178.443 176.300 -0.030 0.000 1.119 75 R CA 0.956 57.049 56.100 -0.012 0.000 0.970 75 R CB -0.091 30.198 30.300 -0.019 0.000 0.864 75 R HN 0.278 nan 8.270 nan 0.000 0.440 76 E N 0.676 120.847 120.200 -0.049 0.000 2.107 76 E HA -0.162 4.189 4.350 0.001 0.000 0.191 76 E C 1.002 177.547 176.600 -0.092 0.000 0.982 76 E CA 1.161 57.524 56.400 -0.061 0.000 0.809 76 E CB 0.198 29.864 29.700 -0.057 0.000 0.756 76 E HN 0.214 nan 8.360 nan 0.000 0.459 77 D N 0.483 120.829 120.400 -0.091 0.000 2.183 77 D HA -0.111 4.529 4.640 0.001 0.000 0.203 77 D C 2.042 178.229 176.300 -0.189 0.000 0.969 77 D CA 0.571 54.480 54.000 -0.153 0.000 0.842 77 D CB -0.060 40.675 40.800 -0.109 0.000 0.957 77 D HN 0.270 nan 8.370 nan 0.000 0.484 78 L N 0.422 121.593 121.223 -0.086 0.000 2.083 78 L HA -0.117 4.224 4.340 0.001 0.000 0.209 78 L C 2.591 179.413 176.870 -0.080 0.000 1.083 78 L CA 1.023 55.843 54.840 -0.033 0.000 0.752 78 L CB -0.114 41.986 42.059 0.068 0.000 0.899 78 L HN -0.057 nan 8.230 nan 0.000 0.433 79 R N -0.922 119.525 120.500 -0.088 0.000 2.075 79 R HA -0.102 4.239 4.340 0.001 0.000 0.232 79 R C 2.271 178.465 176.300 -0.176 0.000 1.126 79 R CA 1.770 57.815 56.100 -0.092 0.000 0.963 79 R CB -0.562 29.698 30.300 -0.068 0.000 0.858 79 R HN 0.301 nan 8.270 nan 0.000 0.435 80 T N 1.847 116.241 114.554 -0.268 0.000 2.746 80 T HA -0.101 4.249 4.350 0.001 0.000 0.267 80 T C 1.857 176.147 174.700 -0.683 0.000 1.039 80 T CA 1.105 62.926 62.100 -0.466 0.000 1.142 80 T CB -0.163 68.368 68.868 -0.560 0.000 0.866 80 T HN 0.124 nan 8.240 nan 0.000 0.444 81 L N 0.451 121.310 121.223 -0.606 0.000 2.191 81 L HA -0.008 4.332 4.340 0.001 0.000 0.212 81 L C 2.353 179.088 176.870 -0.225 0.000 1.103 81 L CA 0.744 55.248 54.840 -0.559 0.000 0.769 81 L CB -0.574 40.999 42.059 -0.810 0.000 0.908 81 L HN 0.262 nan 8.230 nan 0.000 0.438 82 L N -0.814 120.304 121.223 -0.175 0.000 2.093 82 L HA -0.182 4.158 4.340 0.001 0.000 0.208 82 L C 2.849 179.710 176.870 -0.015 0.000 1.085 82 L CA 1.205 56.008 54.840 -0.062 0.000 0.755 82 L CB -0.395 41.637 42.059 -0.045 0.000 0.904 82 L HN 0.252 nan 8.230 nan 0.000 0.435 83 R N -1.099 119.361 120.500 -0.067 0.000 2.057 83 R HA -0.149 4.192 4.340 0.001 0.000 0.229 83 R C 2.342 178.690 176.300 0.080 0.000 1.136 83 R CA 1.234 57.334 56.100 -0.000 0.000 0.952 83 R CB -0.541 29.751 30.300 -0.014 0.000 0.848 83 R HN 0.204 nan 8.270 nan 0.000 0.430 84 Y N -0.167 120.034 120.300 -0.164 0.000 2.181 84 Y HA -0.232 4.318 4.550 0.001 0.000 0.284 84 Y C 1.644 177.326 175.900 -0.364 0.000 1.179 84 Y CA 0.899 58.816 58.100 -0.306 0.000 1.179 84 Y CB -0.639 37.542 38.460 -0.466 0.000 0.973 84 Y HN 0.136 nan 8.280 nan 0.000 0.519 85 Y N -0.149 120.212 120.300 0.101 0.000 2.485 85 Y HA 0.176 4.726 4.550 0.001 0.000 0.260 85 Y C 0.402 176.332 175.900 0.049 0.000 1.173 85 Y CA -0.748 57.395 58.100 0.072 0.000 1.252 85 Y CB -0.494 38.016 38.460 0.083 0.000 1.123 85 Y HN 0.082 nan 8.280 nan 0.000 0.524 86 N N 1.757 120.541 118.700 0.140 0.000 2.705 86 N HA -0.232 4.509 4.740 0.001 0.000 0.255 86 N C -0.756 174.815 175.510 0.103 0.000 1.008 86 N CA 0.839 53.947 53.050 0.096 0.000 0.742 86 N CB -1.210 37.326 38.487 0.081 0.000 0.906 86 N HN 0.560 nan 8.380 nan 0.000 0.541 87 Q N -0.194 119.664 119.800 0.098 0.000 2.301 87 Q HA 0.518 4.858 4.340 0.001 0.000 0.267 87 Q C 0.381 176.428 176.000 0.078 0.000 1.035 87 Q CA -0.792 55.065 55.803 0.091 0.000 0.856 87 Q CB 1.511 30.283 28.738 0.058 0.000 1.337 87 Q HN 0.362 nan 8.270 nan 0.000 0.450 88 S N 0.150 115.908 115.700 0.097 0.000 2.603 88 S HA 0.082 4.552 4.470 0.001 0.000 0.268 88 S C 0.338 175.000 174.600 0.104 0.000 1.317 88 S CA -0.461 57.789 58.200 0.083 0.000 1.012 88 S CB 0.678 63.922 63.200 0.074 0.000 0.926 88 S HN 0.671 nan 8.310 nan 0.000 0.539 89 E N 0.863 121.109 120.200 0.077 0.000 2.489 89 E HA 0.138 4.488 4.350 0.001 0.000 0.193 89 E C 1.671 178.319 176.600 0.081 0.000 1.057 89 E CA 0.414 56.864 56.400 0.082 0.000 0.866 89 E CB -0.174 29.557 29.700 0.051 0.000 0.916 89 E HN 0.773 nan 8.360 nan 0.000 0.500 90 A N 1.600 124.464 122.820 0.073 0.000 2.067 90 A HA 0.119 4.440 4.320 0.001 0.000 0.217 90 A C 1.415 179.022 177.584 0.037 0.000 1.156 90 A CA 0.805 52.871 52.037 0.048 0.000 0.683 90 A CB -0.110 18.912 19.000 0.036 0.000 0.808 90 A HN 0.243 nan 8.150 nan 0.000 0.455 91 G N -1.030 107.804 108.800 0.058 0.000 2.488 91 G HA2 0.435 4.395 3.960 0.001 0.000 0.318 91 G HA3 0.435 4.395 3.960 0.001 0.000 0.318 91 G C -0.208 174.625 174.900 -0.111 0.000 1.188 91 G CA 0.234 45.309 45.100 -0.041 0.000 0.944 91 G HN 0.225 nan 8.290 nan 0.000 0.495 92 S N -0.489 115.060 115.700 -0.252 0.000 2.554 92 S HA 0.530 5.001 4.470 0.001 0.000 0.278 92 S C -0.512 173.766 174.600 -0.537 0.000 1.242 92 S CA -0.677 57.385 58.200 -0.231 0.000 1.051 92 S CB 0.258 63.372 63.200 -0.144 0.000 0.986 92 S HN 0.555 nan 8.310 nan 0.000 0.502 93 H N 1.499 120.548 119.070 -0.034 0.000 2.865 93 H HA 0.472 5.029 4.556 0.001 0.000 0.372 93 H C -0.720 174.559 175.328 -0.081 0.000 1.173 93 H CA -0.561 55.419 56.048 -0.112 0.000 1.147 93 H CB 1.943 31.674 29.762 -0.052 0.000 1.805 93 H HN 0.553 nan 8.280 nan 0.000 0.553 94 T N 2.100 116.614 114.554 -0.066 0.000 2.863 94 T HA 0.385 4.736 4.350 0.001 0.000 0.285 94 T C -0.729 174.016 174.700 0.075 0.000 1.009 94 T CA -0.657 61.443 62.100 -0.001 0.000 0.989 94 T CB 1.645 70.488 68.868 -0.041 0.000 1.004 94 T HN 0.127 nan 8.240 nan 0.000 0.455 95 L N 2.909 124.227 121.223 0.159 0.000 2.376 95 L HA 0.527 4.868 4.340 0.001 0.000 0.275 95 L C -0.877 176.103 176.870 0.185 0.000 0.987 95 L CA -0.223 54.740 54.840 0.206 0.000 0.828 95 L CB 1.809 43.988 42.059 0.199 0.000 1.249 95 L HN 0.641 nan 8.230 nan 0.000 0.409 96 Q N 3.700 123.612 119.800 0.187 0.000 2.353 96 Q HA 0.535 4.876 4.340 0.001 0.000 0.268 96 Q C -1.182 174.962 176.000 0.240 0.000 1.045 96 Q CA -0.713 55.213 55.803 0.206 0.000 0.811 96 Q CB 2.646 31.486 28.738 0.170 0.000 1.305 96 Q HN 0.594 nan 8.270 nan 0.000 0.447 97 N N 2.839 121.716 118.700 0.295 0.000 2.260 97 N HA 0.457 5.198 4.740 0.001 0.000 0.293 97 N C -1.814 173.927 175.510 0.386 0.000 1.058 97 N CA -0.375 52.847 53.050 0.288 0.000 0.824 97 N CB 1.991 40.594 38.487 0.195 0.000 1.551 97 N HN 0.570 nan 8.380 nan 0.000 0.475 98 M N 3.730 123.475 119.600 0.242 0.000 2.393 98 M HA 0.403 4.883 4.480 0.001 0.000 0.299 98 M C -2.060 174.319 176.300 0.133 0.000 1.103 98 M CA -0.451 54.913 55.300 0.107 0.000 0.910 98 M CB 1.470 34.132 32.600 0.103 0.000 1.659 98 M HN 0.622 nan 8.290 nan 0.000 0.445 99 Y N 1.526 121.858 120.300 0.054 0.000 2.581 99 Y HA 0.890 5.441 4.550 0.001 0.000 0.337 99 Y C -0.719 175.324 175.900 0.238 0.000 1.108 99 Y CA -0.280 57.933 58.100 0.189 0.000 1.033 99 Y CB 1.055 39.668 38.460 0.255 0.000 1.318 99 Y HN 1.005 nan 8.280 nan 0.000 0.459 100 G N -0.318 108.823 108.800 0.568 0.000 2.323 100 G HA2 0.492 4.452 3.960 0.001 0.000 0.291 100 G HA3 0.492 4.452 3.960 0.001 0.000 0.291 100 G C -1.577 173.606 174.900 0.472 0.000 1.278 100 G CA -0.383 44.986 45.100 0.448 0.000 0.860 100 G HN 1.696 nan 8.290 nan 0.000 0.504 101 c N -1.105 117.704 118.600 0.349 0.000 3.090 101 c HA 0.909 5.479 4.570 0.001 0.000 0.305 101 c C -1.499 172.746 174.090 0.258 0.000 1.292 101 c CA -1.196 55.310 56.329 0.296 0.000 1.482 101 c CB 1.743 44.356 42.510 0.171 0.000 1.897 101 c HN 0.726 nan 8.230 nan 0.000 0.469 102 D N 1.062 121.599 120.400 0.229 0.000 2.498 102 D HA 0.672 5.312 4.640 0.001 0.000 0.247 102 D C -0.379 175.984 176.300 0.105 0.000 1.070 102 D CA -0.059 54.049 54.000 0.179 0.000 0.842 102 D CB 2.136 43.060 40.800 0.207 0.000 1.361 102 D HN 0.956 nan 8.370 nan 0.000 0.484 103 V N -1.081 118.889 119.914 0.093 0.000 2.823 103 V HA 0.955 5.076 4.120 0.001 0.000 0.312 103 V C 0.590 176.717 176.094 0.055 0.000 1.072 103 V CA -0.842 61.496 62.300 0.063 0.000 0.937 103 V CB 1.567 33.425 31.823 0.059 0.000 1.013 103 V HN 0.484 nan 8.190 nan 0.000 0.430 104 G N 1.978 110.796 108.800 0.031 0.000 2.588 104 G HA2 0.505 4.466 3.960 0.001 0.000 0.278 104 G HA3 0.505 4.466 3.960 0.001 0.000 0.278 104 G C -1.686 173.233 174.900 0.033 0.000 1.307 104 G CA -1.026 44.084 45.100 0.017 0.000 1.016 104 G HN 0.648 nan 8.290 nan 0.000 0.503 105 P HA -0.060 nan 4.420 nan 0.000 0.219 105 P C 0.934 178.252 177.300 0.030 0.000 1.146 105 P CA 1.625 64.745 63.100 0.032 0.000 0.808 105 P CB 0.072 31.777 31.700 0.009 0.000 0.779 106 D N -2.525 117.884 120.400 0.014 0.000 2.340 106 D HA 0.135 4.776 4.640 0.001 0.000 0.220 106 D C 1.324 177.624 176.300 -0.001 0.000 1.039 106 D CA 0.468 54.470 54.000 0.004 0.000 0.866 106 D CB -0.930 39.868 40.800 -0.004 0.000 0.913 106 D HN 0.138 nan 8.370 nan 0.000 0.523 107 G N -0.019 108.787 108.800 0.011 0.000 2.162 107 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 107 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 107 G C 0.360 175.256 174.900 -0.007 0.000 0.976 107 G CA 0.071 45.171 45.100 -0.000 0.000 0.655 107 G HN 0.543 nan 8.290 nan 0.000 0.533 108 R N -0.343 120.156 120.500 -0.003 0.000 2.500 108 R HA 0.687 5.027 4.340 0.001 0.000 0.277 108 R C 0.495 176.795 176.300 -0.000 0.000 1.026 108 R CA -0.954 55.141 56.100 -0.008 0.000 1.058 108 R CB 0.516 30.810 30.300 -0.011 0.000 1.078 108 R HN 0.417 nan 8.270 nan 0.000 0.509 109 L N 4.886 126.105 121.223 -0.006 0.000 2.534 109 L HA 0.070 4.411 4.340 0.001 0.000 0.271 109 L C -0.009 176.858 176.870 -0.005 0.000 1.178 109 L CA 0.807 55.647 54.840 -0.001 0.000 0.907 109 L CB 0.242 42.293 42.059 -0.013 0.000 1.164 109 L HN 0.815 nan 8.230 nan 0.000 0.482 110 L N 4.360 125.587 121.223 0.007 0.000 2.221 110 L HA 0.276 4.617 4.340 0.001 0.000 0.202 110 L C 1.003 177.854 176.870 -0.032 0.000 1.074 110 L CA 0.247 55.085 54.840 -0.003 0.000 0.795 110 L CB -0.073 41.996 42.059 0.017 0.000 0.960 110 L HN 0.728 nan 8.230 nan 0.000 0.458 111 R N -0.740 119.736 120.500 -0.041 0.000 2.664 111 R HA 0.468 4.808 4.340 0.001 0.000 0.266 111 R C -1.418 174.766 176.300 -0.193 0.000 1.046 111 R CA -0.339 55.664 56.100 -0.161 0.000 0.885 111 R CB 1.645 31.792 30.300 -0.255 0.000 1.254 111 R HN -0.010 nan 8.270 nan 0.000 0.465 112 G N 1.663 110.294 108.800 -0.281 0.000 2.453 112 G HA2 0.666 4.626 3.960 0.001 0.000 0.323 112 G HA3 0.666 4.626 3.960 0.001 0.000 0.323 112 G C -1.800 172.924 174.900 -0.294 0.000 1.198 112 G CA -0.400 44.623 45.100 -0.129 0.000 0.959 112 G HN 0.380 nan 8.290 nan 0.000 0.482 113 Y N -0.330 120.080 120.300 0.182 0.000 2.524 113 Y HA 0.616 5.167 4.550 0.001 0.000 0.347 113 Y C -0.226 175.876 175.900 0.337 0.000 1.005 113 Y CA -0.949 57.276 58.100 0.208 0.000 1.025 113 Y CB 2.878 41.439 38.460 0.169 0.000 1.275 113 Y HN 0.623 nan 8.280 nan 0.000 0.460 114 H N 2.939 122.245 119.070 0.393 0.000 3.394 114 H HA 0.163 4.719 4.556 0.001 0.000 0.354 114 H C -1.946 173.632 175.328 0.416 0.000 1.495 114 H CA -0.475 55.810 56.048 0.396 0.000 1.652 114 H CB 1.022 30.963 29.762 0.299 0.000 2.204 114 H HN 0.933 nan 8.280 nan 0.000 0.494 115 Q N 3.427 123.391 119.800 0.273 0.000 2.359 115 Q HA 0.503 4.844 4.340 0.001 0.000 0.274 115 Q C -1.523 174.647 176.000 0.283 0.000 1.074 115 Q CA -1.111 54.901 55.803 0.349 0.000 0.810 115 Q CB 2.953 31.882 28.738 0.318 0.000 1.342 115 Q HN 0.267 nan 8.270 nan 0.000 0.427 116 D N 0.624 121.241 120.400 0.361 0.000 2.374 116 D HA 0.798 5.438 4.640 0.001 0.000 0.239 116 D C -1.074 175.429 176.300 0.339 0.000 0.991 116 D CA -0.516 53.685 54.000 0.335 0.000 0.960 116 D CB 2.056 43.090 40.800 0.389 0.000 1.284 116 D HN 0.729 nan 8.370 nan 0.000 0.512 117 A N 0.559 123.552 122.820 0.289 0.000 2.520 117 A HA 0.505 4.826 4.320 0.001 0.000 0.298 117 A C -2.040 175.699 177.584 0.259 0.000 1.051 117 A CA -0.687 51.518 52.037 0.279 0.000 0.690 117 A CB 1.425 20.546 19.000 0.202 0.000 1.281 117 A HN 0.449 nan 8.150 nan 0.000 0.402 118 Y N 1.625 121.985 120.300 0.101 0.000 2.328 118 Y HA 0.458 5.009 4.550 0.001 0.000 0.336 118 Y C -0.092 175.817 175.900 0.014 0.000 0.960 118 Y CA -0.769 57.335 58.100 0.007 0.000 1.134 118 Y CB 1.122 39.539 38.460 -0.072 0.000 1.166 118 Y HN 0.879 nan 8.280 nan 0.000 0.464 119 D N 4.522 124.668 120.400 -0.424 0.000 2.751 119 D HA -0.194 4.446 4.640 0.001 0.000 0.233 119 D C 1.192 177.413 176.300 -0.132 0.000 1.149 119 D CA 1.901 55.698 54.000 -0.338 0.000 0.682 119 D CB -1.168 39.355 40.800 -0.462 0.000 1.068 119 D HN 1.251 nan 8.370 nan 0.000 0.429 120 G N -0.886 107.886 108.800 -0.046 0.000 2.179 120 G HA2 -0.367 3.594 3.960 0.001 0.000 0.260 120 G HA3 -0.367 3.594 3.960 0.001 0.000 0.260 120 G C 0.302 175.226 174.900 0.040 0.000 0.977 120 G CA 0.801 45.902 45.100 0.001 0.000 0.641 120 G HN 0.496 nan 8.290 nan 0.000 0.533 121 K N 0.793 121.232 120.400 0.066 0.000 2.207 121 K HA 0.464 4.785 4.320 0.001 0.000 0.255 121 K C -0.740 175.970 176.600 0.184 0.000 0.941 121 K CA -1.059 55.293 56.287 0.107 0.000 0.825 121 K CB 1.139 33.696 32.500 0.096 0.000 1.119 121 K HN 0.056 nan 8.250 nan 0.000 0.430 122 D N 1.510 122.013 120.400 0.172 0.000 2.583 122 D HA -0.122 4.519 4.640 0.001 0.000 0.232 122 D C -0.103 176.363 176.300 0.276 0.000 1.128 122 D CA 0.795 54.920 54.000 0.208 0.000 0.859 122 D CB 0.300 41.194 40.800 0.157 0.000 1.169 122 D HN 0.451 nan 8.370 nan 0.000 0.481 123 Y N 2.623 123.030 120.300 0.177 0.000 2.891 123 Y HA 0.422 4.972 4.550 0.001 0.000 0.228 123 Y C 0.020 176.003 175.900 0.138 0.000 1.000 123 Y CA -0.037 58.167 58.100 0.174 0.000 1.491 123 Y CB 0.495 39.069 38.460 0.191 0.000 1.394 123 Y HN 0.418 nan 8.280 nan 0.000 0.477 124 I N 1.037 121.732 120.570 0.209 0.000 2.686 124 I HA 0.682 4.852 4.170 0.001 0.000 0.295 124 I C -1.742 174.623 176.117 0.414 0.000 1.114 124 I CA -1.004 60.389 61.300 0.153 0.000 1.038 124 I CB 1.980 39.952 38.000 -0.045 0.000 1.238 124 I HN 0.271 nan 8.210 nan 0.000 0.420 125 A N 6.497 129.595 122.820 0.463 0.000 2.449 125 A HA 0.651 4.971 4.320 0.001 0.000 0.302 125 A C -1.640 176.263 177.584 0.532 0.000 1.048 125 A CA -0.540 51.799 52.037 0.504 0.000 0.708 125 A CB 1.668 20.862 19.000 0.323 0.000 1.274 125 A HN 0.650 nan 8.150 nan 0.000 0.410 126 L N 2.156 123.622 121.223 0.405 0.000 2.367 126 L HA 0.307 4.648 4.340 0.001 0.000 0.275 126 L C 0.010 176.840 176.870 -0.067 0.000 1.129 126 L CA -0.072 54.676 54.840 -0.153 0.000 0.839 126 L CB 0.201 42.088 42.059 -0.286 0.000 1.133 126 L HN 0.696 nan 8.230 nan 0.000 0.453 127 N N 3.134 121.736 118.700 -0.163 0.000 2.444 127 N HA -0.019 4.721 4.740 0.001 0.000 0.255 127 N C 0.632 176.073 175.510 -0.115 0.000 1.255 127 N CA -0.078 52.921 53.050 -0.085 0.000 0.933 127 N CB 0.670 39.109 38.487 -0.079 0.000 1.143 127 N HN 0.742 nan 8.380 nan 0.000 0.453 128 E N 0.308 120.456 120.200 -0.088 0.000 2.333 128 E HA -0.226 4.125 4.350 0.001 0.000 0.200 128 E C 0.239 176.769 176.600 -0.118 0.000 1.010 128 E CA 1.162 57.490 56.400 -0.121 0.000 0.841 128 E CB 0.114 29.754 29.700 -0.099 0.000 0.757 128 E HN 0.529 nan 8.360 nan 0.000 0.508 129 D N -0.029 120.306 120.400 -0.110 0.000 2.363 129 D HA -0.151 4.489 4.640 0.001 0.000 0.220 129 D C 1.030 177.254 176.300 -0.127 0.000 0.994 129 D CA 0.252 54.190 54.000 -0.103 0.000 0.890 129 D CB -0.348 40.400 40.800 -0.087 0.000 0.906 129 D HN 0.349 nan 8.370 nan 0.000 0.530 130 L N -0.056 121.065 121.223 -0.169 0.000 4.001 130 L HA -0.267 4.073 4.340 0.001 0.000 0.413 130 L C 0.623 177.357 176.870 -0.227 0.000 1.185 130 L CA 0.714 55.435 54.840 -0.198 0.000 0.963 130 L CB -2.579 39.405 42.059 -0.125 0.000 1.976 130 L HN 0.388 nan 8.230 nan 0.000 0.939 131 S N -3.811 111.735 115.700 -0.256 0.000 2.617 131 S HA 0.231 4.701 4.470 0.001 0.000 0.278 131 S C 0.390 174.834 174.600 -0.260 0.000 1.082 131 S CA 0.269 58.341 58.200 -0.214 0.000 1.228 131 S CB 0.940 64.073 63.200 -0.112 0.000 1.130 131 S HN 0.458 nan 8.310 nan 0.000 0.621 132 S N -0.205 115.296 115.700 -0.332 0.000 2.634 132 S HA 0.849 5.320 4.470 0.001 0.000 0.296 132 S C -1.480 172.883 174.600 -0.395 0.000 1.104 132 S CA -0.911 57.139 58.200 -0.250 0.000 0.920 132 S CB 0.848 64.006 63.200 -0.069 0.000 1.111 132 S HN 0.465 nan 8.310 nan 0.000 0.493 133 W N -0.056 121.285 121.300 0.069 0.000 2.719 133 W HA 0.651 5.311 4.660 0.001 0.000 0.352 133 W C -0.562 175.988 176.519 0.052 0.000 1.085 133 W CA -0.628 56.770 57.345 0.088 0.000 1.187 133 W CB 1.932 31.461 29.460 0.115 0.000 1.417 133 W HN 0.578 nan 8.180 nan 0.000 0.557 134 T N 2.081 116.835 114.554 0.334 0.000 2.864 134 T HA 0.609 4.959 4.350 0.001 0.000 0.299 134 T C -0.556 174.222 174.700 0.131 0.000 1.011 134 T CA -0.492 61.716 62.100 0.180 0.000 0.975 134 T CB 0.713 69.665 68.868 0.141 0.000 0.962 134 T HN 0.504 nan 8.240 nan 0.000 0.448 135 A N 2.111 124.951 122.820 0.033 0.000 2.290 135 A HA 0.753 5.073 4.320 0.001 0.000 0.310 135 A C 1.350 178.891 177.584 -0.073 0.000 1.202 135 A CA -0.535 51.443 52.037 -0.099 0.000 0.837 135 A CB 0.481 19.373 19.000 -0.180 0.000 1.139 135 A HN 0.961 nan 8.150 nan 0.000 0.509 136 A N 2.172 124.941 122.820 -0.085 0.000 2.119 136 A HA 0.319 4.640 4.320 0.001 0.000 0.217 136 A C 0.551 178.131 177.584 -0.006 0.000 1.153 136 A CA 1.607 53.641 52.037 -0.006 0.000 0.692 136 A CB -0.437 18.596 19.000 0.056 0.000 0.799 136 A HN 0.973 nan 8.150 nan 0.000 0.458 137 D N -5.232 115.129 120.400 -0.064 0.000 2.713 137 D HA 0.222 4.863 4.640 0.001 0.000 0.306 137 D C 0.613 176.840 176.300 -0.121 0.000 1.299 137 D CA 0.207 54.185 54.000 -0.037 0.000 0.823 137 D CB -0.198 40.643 40.800 0.069 0.000 1.353 137 D HN -0.037 nan 8.370 nan 0.000 0.447 138 T N -2.985 111.504 114.554 -0.108 0.000 2.881 138 T HA -0.057 4.293 4.350 0.001 0.000 0.270 138 T C 1.841 176.371 174.700 -0.283 0.000 1.068 138 T CA 1.507 63.505 62.100 -0.169 0.000 1.131 138 T CB -0.643 68.146 68.868 -0.132 0.000 0.871 138 T HN 0.589 nan 8.240 nan 0.000 0.479 139 A N 2.033 124.664 122.820 -0.314 0.000 1.855 139 A HA 0.398 4.718 4.320 0.001 0.000 0.215 139 A C 2.863 180.188 177.584 -0.431 0.000 1.191 139 A CA 1.716 53.462 52.037 -0.484 0.000 0.613 139 A CB -1.453 17.101 19.000 -0.743 0.000 0.829 139 A HN 0.749 nan 8.150 nan 0.000 0.442 140 A N -0.832 121.703 122.820 -0.476 0.000 2.019 140 A HA -0.210 4.111 4.320 0.001 0.000 0.219 140 A C 2.064 179.325 177.584 -0.538 0.000 1.164 140 A CA 1.683 53.197 52.037 -0.871 0.000 0.644 140 A CB -0.548 17.816 19.000 -1.059 0.000 0.805 140 A HN 0.669 nan 8.150 nan 0.000 0.449 141 Q N -0.640 118.928 119.800 -0.386 0.000 2.170 141 Q HA -0.116 4.224 4.340 0.001 0.000 0.203 141 Q C 1.827 177.629 176.000 -0.330 0.000 0.976 141 Q CA 1.109 56.734 55.803 -0.297 0.000 0.858 141 Q CB -0.208 28.401 28.738 -0.215 0.000 0.907 141 Q HN 0.632 nan 8.270 nan 0.000 0.433 142 I N 0.187 120.503 120.570 -0.424 0.000 2.286 142 I HA -0.215 3.955 4.170 0.001 0.000 0.248 142 I C 2.041 177.932 176.117 -0.376 0.000 1.115 142 I CA 1.457 62.486 61.300 -0.452 0.000 1.392 142 I CB -1.388 36.123 38.000 -0.815 0.000 1.065 142 I HN 0.185 nan 8.210 nan 0.000 0.418 143 T N 0.326 114.638 114.554 -0.404 0.000 2.777 143 T HA -0.218 4.133 4.350 0.001 0.000 0.266 143 T C 1.885 176.150 174.700 -0.726 0.000 1.040 143 T CA 1.309 63.072 62.100 -0.561 0.000 1.141 143 T CB -0.183 68.320 68.868 -0.610 0.000 0.868 143 T HN 0.368 nan 8.240 nan 0.000 0.444 144 Q N 0.752 120.212 119.800 -0.567 0.000 2.096 144 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 144 Q C 2.408 178.254 176.000 -0.257 0.000 0.982 144 Q CA 1.435 56.967 55.803 -0.452 0.000 0.850 144 Q CB -0.015 28.571 28.738 -0.253 0.000 0.901 144 Q HN 0.458 nan 8.270 nan 0.000 0.422 145 R N -0.059 120.318 120.500 -0.205 0.000 2.092 145 R HA -0.083 4.257 4.340 0.001 0.000 0.231 145 R C 2.341 178.599 176.300 -0.069 0.000 1.119 145 R CA 1.462 57.497 56.100 -0.109 0.000 0.970 145 R CB -0.048 30.182 30.300 -0.116 0.000 0.864 145 R HN 0.182 nan 8.270 nan 0.000 0.440 146 K N -0.604 119.732 120.400 -0.107 0.000 2.103 146 K HA -0.121 4.199 4.320 0.001 0.000 0.204 146 K C 1.697 178.391 176.600 0.156 0.000 1.052 146 K CA 0.955 57.242 56.287 -0.000 0.000 0.945 146 K CB 0.020 32.511 32.500 -0.016 0.000 0.722 146 K HN 0.220 nan 8.250 nan 0.000 0.443 147 W N 1.977 123.157 121.300 -0.201 0.000 2.476 147 W HA 0.016 4.676 4.660 0.001 0.000 0.281 147 W C 1.716 178.190 176.519 -0.075 0.000 1.230 147 W CA 0.268 57.477 57.345 -0.227 0.000 1.287 147 W CB -0.485 28.625 29.460 -0.584 0.000 1.108 147 W HN 0.178 nan 8.180 nan 0.000 0.567 148 E N 0.108 120.404 120.200 0.160 0.000 2.046 148 E HA -0.113 4.238 4.350 0.001 0.000 0.190 148 E C 2.355 179.032 176.600 0.127 0.000 0.982 148 E CA 1.391 57.907 56.400 0.192 0.000 0.800 148 E CB -0.467 29.323 29.700 0.151 0.000 0.756 148 E HN 0.075 nan 8.360 nan 0.000 0.449 149 A N 1.366 124.237 122.820 0.084 0.000 1.940 149 A HA -0.104 4.217 4.320 0.001 0.000 0.219 149 A C 2.246 179.866 177.584 0.060 0.000 1.176 149 A CA 1.702 53.774 52.037 0.059 0.000 0.631 149 A CB -0.422 18.600 19.000 0.038 0.000 0.814 149 A HN 0.271 nan 8.150 nan 0.000 0.446 150 A N -1.668 121.197 122.820 0.076 0.000 2.275 150 A HA 0.339 4.660 4.320 0.001 0.000 0.212 150 A C 0.970 178.577 177.584 0.038 0.000 1.201 150 A CA 0.219 52.285 52.037 0.049 0.000 0.843 150 A CB -0.286 18.742 19.000 0.047 0.000 0.873 150 A HN 0.456 nan 8.150 nan 0.000 0.492 151 R N -1.226 119.321 120.500 0.078 0.000 3.205 151 R HA -0.153 4.187 4.340 0.001 0.000 0.249 151 R C 0.535 176.869 176.300 0.057 0.000 0.937 151 R CA 0.411 56.561 56.100 0.085 0.000 0.641 151 R CB -2.214 28.114 30.300 0.046 0.000 1.114 151 R HN 0.328 nan 8.270 nan 0.000 0.451 152 V N -0.338 119.627 119.914 0.084 0.000 2.453 152 V HA -0.236 3.885 4.120 0.001 0.000 0.247 152 V C 2.602 178.740 176.094 0.073 0.000 1.048 152 V CA 2.150 64.430 62.300 -0.034 0.000 1.049 152 V CB -0.359 31.274 31.823 -0.317 0.000 0.672 152 V HN 0.720 nan 8.190 nan 0.000 0.457 153 A N -0.126 122.854 122.820 0.266 0.000 1.917 153 A HA -0.293 4.027 4.320 0.001 0.000 0.219 153 A C 2.189 179.741 177.584 -0.055 0.000 1.182 153 A CA 2.167 54.204 52.037 0.001 0.000 0.633 153 A CB -0.485 18.446 19.000 -0.117 0.000 0.819 153 A HN 0.628 nan 8.150 nan 0.000 0.448 154 E N -0.710 119.484 120.200 -0.009 0.000 2.077 154 E HA -0.228 4.123 4.350 0.001 0.000 0.193 154 E C 2.355 178.939 176.600 -0.026 0.000 0.989 154 E CA 1.357 57.744 56.400 -0.020 0.000 0.800 154 E CB -0.191 29.507 29.700 -0.004 0.000 0.746 154 E HN 0.743 nan 8.360 nan 0.000 0.452 155 Q N 0.396 120.173 119.800 -0.038 0.000 2.050 155 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 155 Q C 2.419 178.396 176.000 -0.037 0.000 0.980 155 Q CA 1.042 56.816 55.803 -0.047 0.000 0.840 155 Q CB -0.078 28.605 28.738 -0.092 0.000 0.898 155 Q HN 0.306 nan 8.270 nan 0.000 0.424 156 L N 0.181 121.355 121.223 -0.081 0.000 2.017 156 L HA -0.222 4.119 4.340 0.001 0.000 0.208 156 L C 2.714 179.605 176.870 0.034 0.000 1.073 156 L CA 1.296 56.100 54.840 -0.060 0.000 0.745 156 L CB -0.472 41.484 42.059 -0.171 0.000 0.894 156 L HN 0.232 nan 8.230 nan 0.000 0.432 157 R N 0.361 120.847 120.500 -0.023 0.000 2.091 157 R HA -0.207 4.133 4.340 0.001 0.000 0.238 157 R C 2.269 178.576 176.300 0.012 0.000 1.136 157 R CA 1.589 57.678 56.100 -0.018 0.000 0.959 157 R CB -0.241 30.028 30.300 -0.051 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.437 158 A N -0.018 122.816 122.820 0.024 0.000 1.933 158 A HA -0.207 4.113 4.320 0.001 0.000 0.218 158 A C 1.977 179.602 177.584 0.069 0.000 1.175 158 A CA 1.299 53.356 52.037 0.034 0.000 0.628 158 A CB -0.760 18.259 19.000 0.033 0.000 0.814 158 A HN 0.656 nan 8.150 nan 0.000 0.444 159 Y N 0.426 120.724 120.300 -0.005 0.000 2.153 159 Y HA -0.079 4.472 4.550 0.001 0.000 0.289 159 Y C 1.887 177.831 175.900 0.073 0.000 1.127 159 Y CA 1.717 59.835 58.100 0.029 0.000 1.131 159 Y CB -0.397 38.057 38.460 -0.010 0.000 0.995 159 Y HN 0.176 nan 8.280 nan 0.000 0.505 160 L N 0.268 121.473 121.223 -0.029 0.000 2.079 160 L HA -0.214 4.126 4.340 0.001 0.000 0.210 160 L C 2.214 179.027 176.870 -0.095 0.000 1.081 160 L CA 1.909 56.706 54.840 -0.072 0.000 0.752 160 L CB -0.490 41.624 42.059 0.091 0.000 0.896 160 L HN 0.320 nan 8.230 nan 0.000 0.433 161 E N -0.737 119.427 120.200 -0.060 0.000 2.299 161 E HA -0.030 4.321 4.350 0.001 0.000 0.193 161 E C 1.810 178.375 176.600 -0.058 0.000 0.998 161 E CA 0.594 56.965 56.400 -0.049 0.000 0.851 161 E CB 0.146 29.827 29.700 -0.032 0.000 0.795 161 E HN 0.549 nan 8.360 nan 0.000 0.492 162 G N 1.129 109.883 108.800 -0.075 0.000 2.534 162 G HA2 -0.091 3.870 3.960 0.001 0.000 0.224 162 G HA3 -0.091 3.870 3.960 0.001 0.000 0.224 162 G C 1.064 175.927 174.900 -0.060 0.000 1.822 162 G CA -0.085 44.984 45.100 -0.051 0.000 0.805 162 G HN -0.022 nan 8.290 nan 0.000 0.649 163 E N 0.177 120.349 120.200 -0.046 0.000 2.049 163 E HA -0.166 4.184 4.350 0.001 0.000 0.198 163 E C 2.311 178.931 176.600 0.033 0.000 1.007 163 E CA 1.230 57.688 56.400 0.096 0.000 0.809 163 E CB -1.028 28.793 29.700 0.202 0.000 0.749 163 E HN 0.333 nan 8.360 nan 0.000 0.450 164 c N 0.543 118.883 118.600 -0.434 0.000 2.367 164 c HA -0.207 4.363 4.570 0.001 0.000 0.276 164 c C 2.802 176.898 174.090 0.010 0.000 1.195 164 c CA 1.823 58.015 56.329 -0.230 0.000 1.756 164 c CB -1.066 41.244 42.510 -0.334 0.000 2.046 164 c HN 0.456 nan 8.230 nan 0.000 0.453 165 V N -0.203 119.688 119.914 -0.039 0.000 2.515 165 V HA -0.079 4.042 4.120 0.001 0.000 0.250 165 V C 2.356 178.421 176.094 -0.049 0.000 1.058 165 V CA 2.250 64.539 62.300 -0.018 0.000 1.064 165 V CB -0.940 30.866 31.823 -0.028 0.000 0.675 165 V HN 0.531 nan 8.190 nan 0.000 0.461 166 E N 0.121 120.284 120.200 -0.060 0.000 2.028 166 E HA -0.181 4.169 4.350 0.001 0.000 0.191 166 E C 1.851 178.282 176.600 -0.281 0.000 0.988 166 E CA 1.973 58.274 56.400 -0.165 0.000 0.799 166 E CB -0.462 29.131 29.700 -0.179 0.000 0.755 166 E HN 0.846 nan 8.360 nan 0.000 0.447 167 W N 1.013 122.188 121.300 -0.209 0.000 2.388 167 W HA -0.085 4.575 4.660 0.001 0.000 0.294 167 W C 2.254 178.355 176.519 -0.697 0.000 1.212 167 W CA 0.294 57.369 57.345 -0.450 0.000 1.271 167 W CB -0.625 28.653 29.460 -0.303 0.000 1.126 167 W HN 0.100 nan 8.180 nan 0.000 0.535 168 L N 1.973 123.124 121.223 -0.120 0.000 2.012 168 L HA -0.248 4.093 4.340 0.001 0.000 0.210 168 L C 2.498 179.266 176.870 -0.169 0.000 1.073 168 L CA 2.421 57.218 54.840 -0.072 0.000 0.748 168 L CB -1.108 40.978 42.059 0.044 0.000 0.891 168 L HN 0.047 nan 8.230 nan 0.000 0.431 169 R N -0.337 120.059 120.500 -0.173 0.000 2.096 169 R HA -0.165 4.175 4.340 0.001 0.000 0.235 169 R C 2.308 178.473 176.300 -0.226 0.000 1.127 169 R CA 1.798 57.789 56.100 -0.181 0.000 0.968 169 R CB -1.241 28.968 30.300 -0.151 0.000 0.861 169 R HN 0.418 nan 8.270 nan 0.000 0.440 170 R N -0.188 120.126 120.500 -0.309 0.000 2.073 170 R HA -0.148 4.193 4.340 0.001 0.000 0.234 170 R C 1.507 177.712 176.300 -0.158 0.000 1.134 170 R CA 1.601 57.525 56.100 -0.294 0.000 0.952 170 R CB -0.342 29.679 30.300 -0.465 0.000 0.850 170 R HN 0.301 nan 8.270 nan 0.000 0.433 171 Y N 1.139 121.366 120.300 -0.121 0.000 2.181 171 Y HA -0.162 4.389 4.550 0.001 0.000 0.288 171 Y C 2.297 177.862 175.900 -0.558 0.000 1.146 171 Y CA 0.817 58.745 58.100 -0.286 0.000 1.164 171 Y CB -0.782 37.478 38.460 -0.333 0.000 0.982 171 Y HN 0.046 nan 8.280 nan 0.000 0.515 172 L N -0.372 120.667 121.223 -0.307 0.000 2.083 172 L HA -0.212 4.128 4.340 0.001 0.000 0.209 172 L C 2.501 179.184 176.870 -0.312 0.000 1.083 172 L CA 1.776 56.377 54.840 -0.398 0.000 0.752 172 L CB -0.404 41.426 42.059 -0.382 0.000 0.899 172 L HN 0.141 nan 8.230 nan 0.000 0.433 173 E N 0.568 120.637 120.200 -0.219 0.000 2.046 173 E HA -0.172 4.179 4.350 0.001 0.000 0.190 173 E C 1.897 178.421 176.600 -0.128 0.000 0.982 173 E CA 1.327 57.636 56.400 -0.153 0.000 0.800 173 E CB -0.061 29.566 29.700 -0.122 0.000 0.756 173 E HN 0.303 nan 8.360 nan 0.000 0.449 174 N N -0.241 118.396 118.700 -0.105 0.000 2.244 174 N HA -0.040 4.700 4.740 0.001 0.000 0.183 174 N C 1.127 176.605 175.510 -0.053 0.000 1.016 174 N CA 1.430 54.470 53.050 -0.017 0.000 0.866 174 N CB -0.269 38.289 38.487 0.119 0.000 0.980 174 N HN 0.261 nan 8.380 nan 0.000 0.430 175 G N 0.721 109.317 108.800 -0.342 0.000 3.936 175 G HA2 0.046 4.006 3.960 0.001 0.000 0.296 175 G HA3 0.046 4.006 3.960 0.001 0.000 0.296 175 G C 1.096 175.771 174.900 -0.376 0.000 1.121 175 G CA -0.324 44.464 45.100 -0.522 0.000 0.899 175 G HN 0.330 nan 8.290 nan 0.000 0.542 176 K N 0.481 120.745 120.400 -0.228 0.000 2.152 176 K HA -0.151 4.170 4.320 0.001 0.000 0.206 176 K C 1.737 178.285 176.600 -0.087 0.000 1.048 176 K CA 1.443 57.635 56.287 -0.158 0.000 0.933 176 K CB -0.150 32.285 32.500 -0.108 0.000 0.721 176 K HN 0.385 nan 8.250 nan 0.000 0.447 177 E N 1.383 121.552 120.200 -0.052 0.000 2.130 177 E HA -0.230 4.121 4.350 0.001 0.000 0.196 177 E C 1.452 178.046 176.600 -0.011 0.000 0.998 177 E CA 2.173 58.567 56.400 -0.011 0.000 0.806 177 E CB 0.017 29.727 29.700 0.017 0.000 0.738 177 E HN 0.652 nan 8.360 nan 0.000 0.459 178 T N -2.149 112.384 114.554 -0.035 0.000 3.085 178 T HA 0.134 4.484 4.350 0.001 0.000 0.241 178 T C 2.033 176.690 174.700 -0.071 0.000 0.988 178 T CA 0.037 62.110 62.100 -0.046 0.000 1.117 178 T CB -0.453 68.419 68.868 0.007 0.000 0.978 178 T HN 0.102 nan 8.240 nan 0.000 0.454 179 L N 0.736 121.881 121.223 -0.130 0.000 2.201 179 L HA 0.104 4.445 4.340 0.001 0.000 0.212 179 L C 2.088 178.983 176.870 0.041 0.000 1.105 179 L CA 1.145 55.938 54.840 -0.079 0.000 0.775 179 L CB -0.573 41.285 42.059 -0.336 0.000 0.913 179 L HN 0.336 nan 8.230 nan 0.000 0.440 180 Q N 0.002 119.798 119.800 -0.007 0.000 2.225 180 Q HA 0.204 4.545 4.340 0.001 0.000 0.259 180 Q C -0.039 176.026 176.000 0.109 0.000 0.872 180 Q CA -0.093 55.752 55.803 0.071 0.000 1.042 180 Q CB 0.698 29.429 28.738 -0.012 0.000 1.142 180 Q HN 0.222 nan 8.270 nan 0.000 0.463 181 R N 0.582 121.167 120.500 0.141 0.000 2.532 181 R HA 0.634 4.975 4.340 0.001 0.000 0.297 181 R C -1.560 174.893 176.300 0.255 0.000 0.984 181 R CA -0.314 55.875 56.100 0.147 0.000 0.884 181 R CB 1.437 31.790 30.300 0.088 0.000 1.182 181 R HN 0.118 nan 8.270 nan 0.000 0.442 182 A N 3.720 126.692 122.820 0.253 0.000 2.276 182 A HA 0.344 4.665 4.320 0.001 0.000 0.316 182 A C -1.019 176.758 177.584 0.321 0.000 1.229 182 A CA -0.692 51.555 52.037 0.350 0.000 0.851 182 A CB 0.835 20.003 19.000 0.278 0.000 1.165 182 A HN 0.717 nan 8.150 nan 0.000 0.513 183 D N 4.829 125.463 120.400 0.389 0.000 2.412 183 D HA 0.328 4.968 4.640 0.001 0.000 0.224 183 D C -2.424 173.986 176.300 0.182 0.000 1.093 183 D CA -0.991 53.163 54.000 0.258 0.000 0.850 183 D CB 1.514 42.458 40.800 0.239 0.000 1.046 183 D HN 0.333 nan 8.370 nan 0.000 0.507 184 P HA 0.112 nan 4.420 nan 0.000 0.269 184 P C -2.534 174.737 177.300 -0.049 0.000 1.209 184 P CA -1.110 61.970 63.100 -0.033 0.000 0.776 184 P CB 0.197 31.933 31.700 0.059 0.000 0.876 185 P HA 0.182 nan 4.420 nan 0.000 0.275 185 P C -0.572 176.775 177.300 0.078 0.000 1.228 185 P CA -0.051 63.069 63.100 0.034 0.000 0.786 185 P CB 0.801 32.408 31.700 -0.154 0.000 0.927 186 K N 1.408 121.897 120.400 0.149 0.000 2.211 186 K HA 0.426 4.747 4.320 0.001 0.000 0.275 186 K C 0.572 177.287 176.600 0.192 0.000 1.024 186 K CA -0.371 55.993 56.287 0.129 0.000 0.887 186 K CB 0.901 33.465 32.500 0.108 0.000 1.084 186 K HN 0.511 nan 8.250 nan 0.000 0.463 187 T N -0.123 114.536 114.554 0.174 0.000 2.924 187 T HA 0.551 4.901 4.350 0.001 0.000 0.291 187 T C -0.643 174.248 174.700 0.318 0.000 1.045 187 T CA -0.834 61.409 62.100 0.238 0.000 1.015 187 T CB 1.571 70.507 68.868 0.114 0.000 1.103 187 T HN 0.829 nan 8.240 nan 0.000 0.496 188 H N -1.453 117.715 119.070 0.163 0.000 2.969 188 H HA 0.559 5.115 4.556 0.001 0.000 0.304 188 H C -2.334 173.155 175.328 0.267 0.000 1.400 188 H CA -0.862 55.286 56.048 0.166 0.000 1.182 188 H CB 0.806 30.636 29.762 0.114 0.000 1.865 188 H HN 0.618 nan 8.280 nan 0.000 0.512 189 V N 2.042 122.069 119.914 0.188 0.000 2.540 189 V HA 0.479 4.600 4.120 0.001 0.000 0.302 189 V C 0.369 176.619 176.094 0.260 0.000 1.035 189 V CA -0.114 62.320 62.300 0.223 0.000 0.873 189 V CB 1.623 33.672 31.823 0.377 0.000 0.992 189 V HN 1.048 nan 8.190 nan 0.000 0.428 190 T N 0.414 115.061 114.554 0.154 0.000 2.945 190 T HA 0.578 4.928 4.350 0.001 0.000 0.286 190 T C -0.730 173.779 174.700 -0.319 0.000 1.025 190 T CA -0.618 61.479 62.100 -0.005 0.000 1.039 190 T CB 1.832 70.717 68.868 0.029 0.000 1.068 190 T HN 0.764 nan 8.240 nan 0.000 0.497 191 H N 1.235 119.850 119.070 -0.759 0.000 2.744 191 H HA 0.288 4.844 4.556 0.001 0.000 0.339 191 H C -1.359 173.461 175.328 -0.846 0.000 1.004 191 H CA -0.574 54.875 56.048 -0.998 0.000 1.257 191 H CB 0.980 29.608 29.762 -1.889 0.000 1.552 191 H HN 0.749 nan 8.280 nan 0.000 0.522 192 H N 5.998 124.703 119.070 -0.609 0.000 2.792 192 H HA 0.243 4.799 4.556 0.001 0.000 0.298 192 H C -2.565 172.477 175.328 -0.476 0.000 1.042 192 H CA -1.915 53.903 56.048 -0.383 0.000 1.300 192 H CB 1.559 31.169 29.762 -0.252 0.000 1.431 192 H HN 0.442 nan 8.280 nan 0.000 0.496 193 P HA -0.010 nan 4.420 nan 0.000 0.264 193 P C 0.851 178.070 177.300 -0.134 0.000 1.193 193 P CA -0.052 62.924 63.100 -0.207 0.000 0.763 193 P CB 1.084 32.758 31.700 -0.044 0.000 0.810 194 I N 0.825 121.308 120.570 -0.144 0.000 2.927 194 I HA 0.057 4.227 4.170 0.001 0.000 0.268 194 I C 1.161 177.232 176.117 -0.076 0.000 1.153 194 I CA 1.131 62.370 61.300 -0.101 0.000 1.459 194 I CB -0.961 36.978 38.000 -0.102 0.000 1.149 194 I HN 0.413 nan 8.210 nan 0.000 0.443 195 S N -0.954 114.692 115.700 -0.090 0.000 2.683 195 S HA 0.275 4.745 4.470 0.001 0.000 0.269 195 S C -0.067 174.424 174.600 -0.183 0.000 1.165 195 S CA -0.647 57.487 58.200 -0.111 0.000 0.840 195 S CB 1.400 64.562 63.200 -0.064 0.000 1.169 195 S HN 0.034 nan 8.310 nan 0.000 0.490 196 D N 0.388 120.581 120.400 -0.344 0.000 2.310 196 D HA -0.044 4.596 4.640 0.001 0.000 0.212 196 D C 1.083 177.153 176.300 -0.383 0.000 0.965 196 D CA 1.265 55.034 54.000 -0.385 0.000 0.879 196 D CB -0.250 40.275 40.800 -0.458 0.000 0.921 196 D HN 0.592 nan 8.370 nan 0.000 0.510 197 H N 0.318 119.378 119.070 -0.016 0.000 2.582 197 H HA 0.188 4.745 4.556 0.001 0.000 0.269 197 H C 0.776 176.084 175.328 -0.033 0.000 0.962 197 H CA 0.454 56.492 56.048 -0.017 0.000 1.230 197 H CB 0.953 30.705 29.762 -0.016 0.000 1.445 197 H HN 0.389 nan 8.280 nan 0.000 0.528 198 E N 0.109 120.316 120.200 0.011 0.000 2.445 198 E HA 0.742 5.093 4.350 0.001 0.000 0.279 198 E C -1.467 175.049 176.600 -0.139 0.000 1.018 198 E CA -1.343 55.025 56.400 -0.053 0.000 0.816 198 E CB 2.339 32.014 29.700 -0.042 0.000 1.356 198 E HN 0.050 nan 8.360 nan 0.000 0.462 199 A N 0.533 123.214 122.820 -0.232 0.000 2.609 199 A HA 0.678 4.998 4.320 0.001 0.000 0.291 199 A C -1.058 176.255 177.584 -0.452 0.000 1.096 199 A CA -0.729 51.073 52.037 -0.392 0.000 0.684 199 A CB 2.078 20.717 19.000 -0.601 0.000 1.282 199 A HN 0.447 nan 8.150 nan 0.000 0.412 200 T N 1.596 115.859 114.554 -0.485 0.000 2.795 200 T HA 0.574 4.924 4.350 0.001 0.000 0.282 200 T C -0.539 173.857 174.700 -0.507 0.000 0.980 200 T CA -0.015 61.841 62.100 -0.406 0.000 1.012 200 T CB 0.290 69.022 68.868 -0.228 0.000 0.936 200 T HN 0.407 nan 8.240 nan 0.000 0.457 201 L N 3.677 124.592 121.223 -0.513 0.000 2.298 201 L HA 0.578 4.918 4.340 0.001 0.000 0.284 201 L C 0.235 177.013 176.870 -0.153 0.000 1.013 201 L CA -0.726 53.842 54.840 -0.453 0.000 0.824 201 L CB 1.481 43.072 42.059 -0.780 0.000 1.221 201 L HN 0.405 nan 8.230 nan 0.000 0.418 202 R N 2.815 123.336 120.500 0.035 0.000 2.437 202 R HA 0.442 4.782 4.340 0.001 0.000 0.310 202 R C -1.252 175.155 176.300 0.179 0.000 0.955 202 R CA -0.420 55.720 56.100 0.067 0.000 0.851 202 R CB 1.656 31.802 30.300 -0.257 0.000 1.161 202 R HN 0.669 nan 8.270 nan 0.000 0.446 203 c N 6.672 125.390 118.600 0.196 0.000 2.255 203 c HA 0.547 5.117 4.570 0.001 0.000 0.326 203 c C -0.961 173.080 174.090 -0.083 0.000 1.258 203 c CA -0.642 55.684 56.329 -0.005 0.000 1.676 203 c CB -0.663 41.619 42.510 -0.380 0.000 2.314 203 c HN 0.866 nan 8.230 nan 0.000 0.509 204 W N 4.067 125.323 121.300 -0.073 0.000 2.512 204 W HA 0.631 5.291 4.660 0.001 0.000 0.335 204 W C -0.037 176.551 176.519 0.115 0.000 1.088 204 W CA -0.456 56.922 57.345 0.054 0.000 1.236 204 W CB 1.381 30.825 29.460 -0.027 0.000 1.307 204 W HN 0.876 nan 8.180 nan 0.000 0.567 205 A N 3.887 126.982 122.820 0.458 0.000 2.385 205 A HA 0.823 5.143 4.320 0.001 0.000 0.290 205 A C -1.449 176.505 177.584 0.618 0.000 1.094 205 A CA -0.558 51.696 52.037 0.361 0.000 0.729 205 A CB 0.445 19.488 19.000 0.072 0.000 1.194 205 A HN 0.664 nan 8.150 nan 0.000 0.442 206 L N 1.126 122.662 121.223 0.522 0.000 2.323 206 L HA 0.758 5.099 4.340 0.001 0.000 0.265 206 L C 1.245 178.309 176.870 0.324 0.000 1.012 206 L CA -0.489 54.604 54.840 0.422 0.000 0.820 206 L CB 1.898 44.132 42.059 0.291 0.000 1.334 206 L HN 1.190 nan 8.230 nan 0.000 0.427 207 G N 1.556 110.438 108.800 0.137 0.000 2.390 207 G HA2 -0.299 3.662 3.960 0.001 0.000 0.299 207 G HA3 -0.299 3.662 3.960 0.001 0.000 0.299 207 G C -0.358 174.624 174.900 0.136 0.000 1.002 207 G CA 0.746 45.886 45.100 0.067 0.000 0.979 207 G HN 0.515 nan 8.290 nan 0.000 0.513 208 F N -1.829 118.201 119.950 0.133 0.000 2.483 208 F HA 0.874 5.402 4.527 0.001 0.000 0.329 208 F C -0.264 175.753 175.800 0.362 0.000 1.064 208 F CA -2.790 55.264 58.000 0.090 0.000 0.986 208 F CB 1.382 40.271 39.000 -0.184 0.000 1.218 208 F HN 0.162 nan 8.300 nan 0.000 0.484 209 Y N 2.596 123.190 120.300 0.491 0.000 2.436 209 Y HA 0.471 5.021 4.550 0.001 0.000 0.327 209 Y C -2.939 173.296 175.900 0.559 0.000 1.138 209 Y CA -2.294 56.117 58.100 0.518 0.000 1.042 209 Y CB 2.324 40.977 38.460 0.323 0.000 1.302 209 Y HN 0.535 nan 8.280 nan 0.000 0.439 210 P HA 0.177 nan 4.420 nan 0.000 0.286 210 P C -0.030 177.255 177.300 -0.025 0.000 1.293 210 P CA 0.521 63.211 63.100 -0.684 0.000 0.770 210 P CB 0.934 32.263 31.700 -0.618 0.000 1.206 211 A N -0.787 121.805 122.820 -0.380 0.000 1.972 211 A HA -0.138 4.182 4.320 0.001 0.000 0.219 211 A C 1.161 178.720 177.584 -0.041 0.000 1.169 211 A CA 1.188 52.921 52.037 -0.508 0.000 0.635 211 A CB -1.246 17.017 19.000 -1.229 0.000 0.810 211 A HN 0.598 nan 8.150 nan 0.000 0.446 212 E N -0.170 119.951 120.200 -0.132 0.000 2.558 212 E HA 0.304 4.654 4.350 0.001 0.000 0.255 212 E C -0.523 176.037 176.600 -0.065 0.000 0.968 212 E CA 0.616 56.947 56.400 -0.115 0.000 0.939 212 E CB -0.126 29.471 29.700 -0.171 0.000 0.921 212 E HN 0.422 nan 8.360 nan 0.000 0.477 213 I N 2.928 123.454 120.570 -0.073 0.000 2.800 213 I HA 0.256 4.426 4.170 0.001 0.000 0.294 213 I C -1.441 174.611 176.117 -0.109 0.000 1.538 213 I CA -0.275 60.955 61.300 -0.116 0.000 1.010 213 I CB 2.088 39.903 38.000 -0.308 0.000 1.381 213 I HN 0.445 nan 8.210 nan 0.000 0.462 214 T N 6.843 121.334 114.554 -0.106 0.000 2.841 214 T HA 0.665 5.016 4.350 0.001 0.000 0.285 214 T C -1.141 173.507 174.700 -0.087 0.000 0.991 214 T CA -0.389 61.663 62.100 -0.081 0.000 0.966 214 T CB 1.383 70.215 68.868 -0.059 0.000 0.962 214 T HN 0.207 nan 8.240 nan 0.000 0.438 215 L N 3.863 125.036 121.223 -0.084 0.000 2.356 215 L HA 0.753 5.094 4.340 0.001 0.000 0.277 215 L C 0.247 177.072 176.870 -0.075 0.000 0.996 215 L CA -0.309 54.467 54.840 -0.107 0.000 0.822 215 L CB 1.927 43.916 42.059 -0.117 0.000 1.256 215 L HN 0.893 nan 8.230 nan 0.000 0.413 216 T N -1.774 112.730 114.554 -0.084 0.000 2.923 216 T HA 0.578 4.929 4.350 0.001 0.000 0.311 216 T C -1.222 173.492 174.700 0.023 0.000 1.183 216 T CA -0.754 61.353 62.100 0.013 0.000 1.020 216 T CB 0.883 69.787 68.868 0.060 0.000 1.165 216 T HN 0.327 nan 8.240 nan 0.000 0.482 217 W N 1.185 122.567 121.300 0.138 0.000 2.551 217 W HA 0.587 5.247 4.660 0.001 0.000 0.330 217 W C 0.138 176.767 176.519 0.183 0.000 1.063 217 W CA -0.604 56.848 57.345 0.179 0.000 1.222 217 W CB 1.816 31.389 29.460 0.187 0.000 1.349 217 W HN 0.615 nan 8.180 nan 0.000 0.536 218 Q N 2.852 122.967 119.800 0.525 0.000 2.353 218 Q HA 0.446 4.787 4.340 0.001 0.000 0.268 218 Q C -0.718 175.331 176.000 0.082 0.000 1.045 218 Q CA -1.238 54.729 55.803 0.272 0.000 0.811 218 Q CB 2.979 31.867 28.738 0.250 0.000 1.305 218 Q HN 0.373 nan 8.270 nan 0.000 0.447 219 R N 2.235 122.653 120.500 -0.138 0.000 2.343 219 R HA 0.126 4.467 4.340 0.001 0.000 0.320 219 R C -0.895 175.268 176.300 -0.229 0.000 0.956 219 R CA -0.140 55.653 56.100 -0.511 0.000 0.836 219 R CB 0.606 30.577 30.300 -0.548 0.000 1.151 219 R HN 0.654 nan 8.270 nan 0.000 0.450 220 D N 3.735 124.021 120.400 -0.190 0.000 2.737 220 D HA -0.202 4.439 4.640 0.001 0.000 0.233 220 D C 0.729 177.010 176.300 -0.032 0.000 1.155 220 D CA 1.787 55.740 54.000 -0.078 0.000 0.667 220 D CB -1.002 39.754 40.800 -0.073 0.000 1.060 220 D HN 1.082 nan 8.370 nan 0.000 0.427 221 G N -0.474 108.326 108.800 0.000 0.000 2.184 221 G HA2 -0.337 3.624 3.960 0.001 0.000 0.264 221 G HA3 -0.337 3.624 3.960 0.001 0.000 0.264 221 G C 0.003 174.902 174.900 -0.001 0.000 0.975 221 G CA 0.558 45.669 45.100 0.019 0.000 0.642 221 G HN 0.507 nan 8.290 nan 0.000 0.536 222 E N 1.242 121.438 120.200 -0.006 0.000 2.166 222 E HA 0.342 4.693 4.350 0.001 0.000 0.275 222 E C -0.849 175.767 176.600 0.028 0.000 0.941 222 E CA -0.946 55.452 56.400 -0.002 0.000 0.784 222 E CB 1.108 30.801 29.700 -0.011 0.000 1.115 222 E HN 0.206 nan 8.360 nan 0.000 0.399 223 D N 2.795 123.213 120.400 0.030 0.000 2.493 223 D HA -0.049 4.592 4.640 0.001 0.000 0.240 223 D C 0.252 176.599 176.300 0.079 0.000 1.142 223 D CA 0.518 54.556 54.000 0.064 0.000 0.872 223 D CB 0.712 41.533 40.800 0.036 0.000 1.173 223 D HN 0.249 nan 8.370 nan 0.000 0.467 224 Q N 1.822 121.701 119.800 0.131 0.000 2.579 224 Q HA 0.058 4.398 4.340 0.001 0.000 0.344 224 Q C 1.082 177.148 176.000 0.110 0.000 0.997 224 Q CA -0.090 55.790 55.803 0.128 0.000 0.991 224 Q CB -0.024 28.829 28.738 0.193 0.000 1.279 224 Q HN 0.405 nan 8.270 nan 0.000 0.420 225 T N 0.391 114.992 114.554 0.078 0.000 2.760 225 T HA -0.224 4.126 4.350 0.001 0.000 0.269 225 T C 1.561 176.289 174.700 0.048 0.000 1.047 225 T CA 1.679 63.813 62.100 0.057 0.000 1.139 225 T CB 0.186 69.075 68.868 0.035 0.000 0.855 225 T HN 0.249 nan 8.240 nan 0.000 0.471 226 Q N 0.353 120.180 119.800 0.045 0.000 2.319 226 Q HA 0.061 4.401 4.340 0.001 0.000 0.209 226 Q C 0.314 176.338 176.000 0.039 0.000 0.884 226 Q CA 0.531 56.355 55.803 0.034 0.000 0.938 226 Q CB 0.569 29.322 28.738 0.026 0.000 1.098 226 Q HN 0.324 nan 8.270 nan 0.000 0.517 227 D N -0.065 120.369 120.400 0.057 0.000 2.720 227 D HA 0.171 4.812 4.640 0.001 0.000 0.285 227 D C -0.784 175.558 176.300 0.070 0.000 1.359 227 D CA 0.065 54.097 54.000 0.054 0.000 0.818 227 D CB 0.992 41.826 40.800 0.057 0.000 1.108 227 D HN -0.045 nan 8.370 nan 0.000 0.474 228 T N 0.720 115.326 114.554 0.087 0.000 2.824 228 T HA 0.198 4.549 4.350 0.001 0.000 0.282 228 T C -0.263 174.493 174.700 0.093 0.000 0.993 228 T CA -0.572 61.604 62.100 0.127 0.000 0.967 228 T CB 2.708 71.692 68.868 0.193 0.000 0.960 228 T HN -0.033 nan 8.240 nan 0.000 0.441 229 E N 3.257 123.525 120.200 0.113 0.000 2.130 229 E HA 0.403 4.753 4.350 0.001 0.000 0.284 229 E C -1.281 175.328 176.600 0.015 0.000 1.018 229 E CA -0.674 55.768 56.400 0.070 0.000 0.817 229 E CB 0.543 30.324 29.700 0.135 0.000 1.078 229 E HN 0.309 nan 8.360 nan 0.000 0.396 230 L N 6.738 127.902 121.223 -0.099 0.000 2.319 230 L HA 0.291 4.632 4.340 0.001 0.000 0.281 230 L C -0.658 175.999 176.870 -0.356 0.000 1.005 230 L CA -0.804 53.918 54.840 -0.196 0.000 0.828 230 L CB 1.483 43.485 42.059 -0.095 0.000 1.227 230 L HN 0.420 nan 8.230 nan 0.000 0.415 231 V N 1.505 121.024 119.914 -0.658 0.000 2.953 231 V HA 0.466 4.587 4.120 0.001 0.000 0.304 231 V C 0.390 176.273 176.094 -0.350 0.000 1.073 231 V CA -0.780 61.150 62.300 -0.617 0.000 1.064 231 V CB 1.139 32.351 31.823 -1.018 0.000 1.047 231 V HN 0.874 nan 8.190 nan 0.000 0.478 232 E N 1.344 121.406 120.200 -0.231 0.000 2.413 232 E HA 0.126 4.476 4.350 0.001 0.000 0.263 232 E C -0.085 176.466 176.600 -0.082 0.000 1.015 232 E CA -0.181 56.142 56.400 -0.129 0.000 0.916 232 E CB 0.593 30.239 29.700 -0.090 0.000 0.947 232 E HN 0.909 nan 8.360 nan 0.000 0.440 233 T N 4.841 119.379 114.554 -0.027 0.000 2.934 233 T HA 0.059 4.409 4.350 0.001 0.000 0.306 233 T C 0.146 174.906 174.700 0.100 0.000 1.042 233 T CA 0.234 62.376 62.100 0.070 0.000 1.145 233 T CB 0.154 69.055 68.868 0.055 0.000 0.982 233 T HN 0.425 nan 8.240 nan 0.000 0.544 234 R N 3.300 123.909 120.500 0.181 0.000 2.807 234 R HA 0.616 4.957 4.340 0.001 0.000 0.276 234 R C -3.231 173.226 176.300 0.261 0.000 0.979 234 R CA -2.489 53.724 56.100 0.189 0.000 0.928 234 R CB 1.491 31.858 30.300 0.111 0.000 1.191 234 R HN 0.278 nan 8.270 nan 0.000 0.471 235 P HA 0.130 nan 4.420 nan 0.000 0.286 235 P C -0.131 177.096 177.300 -0.121 0.000 1.269 235 P CA -0.266 62.765 63.100 -0.115 0.000 0.787 235 P CB 1.818 33.477 31.700 -0.069 0.000 0.920 236 A N 3.215 125.903 122.820 -0.219 0.000 2.119 236 A HA 0.287 4.607 4.320 0.001 0.000 0.216 236 A C 1.668 179.190 177.584 -0.102 0.000 1.152 236 A CA 1.360 53.329 52.037 -0.113 0.000 0.708 236 A CB -1.225 17.703 19.000 -0.120 0.000 0.805 236 A HN 0.698 nan 8.150 nan 0.000 0.460 237 G N -0.074 108.636 108.800 -0.149 0.000 2.195 237 G HA2 -0.247 3.714 3.960 0.001 0.000 0.224 237 G HA3 -0.247 3.714 3.960 0.001 0.000 0.224 237 G C 0.190 175.028 174.900 -0.103 0.000 0.990 237 G CA 0.700 45.738 45.100 -0.102 0.000 0.639 237 G HN 0.853 nan 8.290 nan 0.000 0.514 238 D N -0.460 119.864 120.400 -0.126 0.000 2.593 238 D HA 0.382 5.023 4.640 0.001 0.000 0.241 238 D C 1.193 177.419 176.300 -0.123 0.000 1.257 238 D CA 0.338 54.278 54.000 -0.101 0.000 0.828 238 D CB -0.115 40.639 40.800 -0.077 0.000 1.049 238 D HN 1.137 nan 8.370 nan 0.000 0.490 239 R N -1.530 118.866 120.500 -0.174 0.000 3.205 239 R HA -0.221 4.119 4.340 0.001 0.000 0.425 239 R C -0.330 175.809 176.300 -0.267 0.000 0.465 239 R CA 1.632 57.631 56.100 -0.168 0.000 1.455 239 R CB -2.827 27.404 30.300 -0.114 0.000 1.999 239 R HN 0.308 nan 8.270 nan 0.000 0.317 240 T N -1.508 112.865 114.554 -0.301 0.000 2.862 240 T HA 0.712 5.063 4.350 0.001 0.000 0.276 240 T C 0.092 174.336 174.700 -0.761 0.000 0.974 240 T CA -0.355 61.560 62.100 -0.309 0.000 0.966 240 T CB 0.905 69.696 68.868 -0.128 0.000 1.072 240 T HN 0.207 nan 8.240 nan 0.000 0.538 241 F N -0.458 119.211 119.950 -0.467 0.000 2.631 241 F HA 0.629 5.156 4.527 0.001 0.000 0.328 241 F C 0.388 175.702 175.800 -0.809 0.000 1.067 241 F CA -1.040 56.589 58.000 -0.618 0.000 0.969 241 F CB 2.238 40.836 39.000 -0.669 0.000 1.332 241 F HN 0.596 nan 8.300 nan 0.000 0.490 242 Q N 0.631 120.382 119.800 -0.082 0.000 2.495 242 Q HA 0.673 5.014 4.340 0.001 0.000 0.287 242 Q C -1.565 174.686 176.000 0.419 0.000 1.078 242 Q CA -1.369 54.591 55.803 0.263 0.000 0.793 242 Q CB 3.841 32.758 28.738 0.298 0.000 1.459 242 Q HN 0.541 nan 8.270 nan 0.000 0.422 243 K N 0.986 121.676 120.400 0.483 0.000 2.639 243 K HA 0.428 4.748 4.320 0.001 0.000 0.279 243 K C -2.094 174.613 176.600 0.179 0.000 0.976 243 K CA -0.582 55.843 56.287 0.231 0.000 0.861 243 K CB 1.781 34.426 32.500 0.242 0.000 1.436 243 K HN 0.773 nan 8.250 nan 0.000 0.400 244 W N 0.999 122.213 121.300 -0.144 0.000 3.118 244 W HA 0.815 5.476 4.660 0.001 0.000 0.328 244 W C -1.917 174.474 176.519 -0.213 0.000 1.239 244 W CA -1.043 56.094 57.345 -0.346 0.000 1.176 244 W CB 1.312 30.212 29.460 -0.934 0.000 1.433 244 W HN 0.690 nan 8.180 nan 0.000 0.562 245 A N 1.370 124.366 122.820 0.293 0.000 2.386 245 A HA 0.933 5.253 4.320 0.001 0.000 0.311 245 A C -1.323 176.628 177.584 0.611 0.000 1.068 245 A CA -0.500 51.742 52.037 0.341 0.000 0.743 245 A CB 1.452 20.549 19.000 0.162 0.000 1.258 245 A HN 1.385 nan 8.150 nan 0.000 0.429 246 A N 0.886 124.031 122.820 0.542 0.000 2.475 246 A HA 0.847 5.167 4.320 0.001 0.000 0.301 246 A C -0.657 176.955 177.584 0.046 0.000 1.059 246 A CA -0.179 52.039 52.037 0.302 0.000 0.710 246 A CB 1.511 20.633 19.000 0.203 0.000 1.288 246 A HN 2.198 nan 8.150 nan 0.000 0.408 247 V N -0.895 118.835 119.914 -0.305 0.000 2.925 247 V HA 0.790 4.910 4.120 0.001 0.000 0.311 247 V C -0.633 175.220 176.094 -0.401 0.000 1.104 247 V CA -0.868 61.217 62.300 -0.359 0.000 0.954 247 V CB 1.391 32.879 31.823 -0.558 0.000 1.022 247 V HN 0.701 nan 8.190 nan 0.000 0.427 248 V N 4.033 123.783 119.914 -0.272 0.000 2.348 248 V HA 0.456 4.577 4.120 0.001 0.000 0.270 248 V C 0.138 176.054 176.094 -0.297 0.000 1.037 248 V CA -0.138 62.008 62.300 -0.256 0.000 0.872 248 V CB 1.254 32.992 31.823 -0.141 0.000 1.002 248 V HN 0.755 nan 8.190 nan 0.000 0.464 249 V N 7.976 127.646 119.914 -0.406 0.000 2.732 249 V HA 0.455 4.575 4.120 0.001 0.000 0.310 249 V C -2.362 173.621 176.094 -0.185 0.000 1.053 249 V CA -2.270 59.782 62.300 -0.413 0.000 0.957 249 V CB 2.267 33.625 31.823 -0.774 0.000 1.018 249 V HN 0.686 nan 8.190 nan 0.000 0.452 250 P HA 0.219 nan 4.420 nan 0.000 0.276 250 P C -0.463 176.846 177.300 0.014 0.000 1.235 250 P CA -0.082 63.021 63.100 0.005 0.000 0.772 250 P CB 0.508 32.241 31.700 0.054 0.000 0.871 251 S N 2.535 118.246 115.700 0.019 0.000 2.563 251 S HA 0.267 4.737 4.470 0.001 0.000 0.294 251 S C 1.637 176.282 174.600 0.074 0.000 1.279 251 S CA 1.245 59.472 58.200 0.045 0.000 1.069 251 S CB -0.567 62.655 63.200 0.037 0.000 0.828 251 S HN 0.915 nan 8.310 nan 0.000 0.497 252 G N 2.784 111.646 108.800 0.103 0.000 2.217 252 G HA2 -0.228 3.733 3.960 0.001 0.000 0.246 252 G HA3 -0.228 3.733 3.960 0.001 0.000 0.246 252 G C 0.287 175.259 174.900 0.120 0.000 0.990 252 G CA 0.214 45.377 45.100 0.105 0.000 0.627 252 G HN 0.684 nan 8.290 nan 0.000 0.522 253 E N 0.184 120.465 120.200 0.134 0.000 2.501 253 E HA 0.259 4.609 4.350 0.001 0.000 0.200 253 E C 1.542 178.304 176.600 0.270 0.000 1.016 253 E CA 0.053 56.564 56.400 0.186 0.000 0.921 253 E CB 0.227 30.052 29.700 0.208 0.000 1.034 253 E HN 0.524 nan 8.360 nan 0.000 0.468 254 E N 1.035 121.366 120.200 0.218 0.000 2.130 254 E HA -0.202 4.149 4.350 0.001 0.000 0.196 254 E C 1.607 178.416 176.600 0.348 0.000 0.998 254 E CA 1.032 57.582 56.400 0.251 0.000 0.806 254 E CB 0.070 29.997 29.700 0.377 0.000 0.738 254 E HN 0.083 nan 8.360 nan 0.000 0.459 255 Q N -0.098 119.868 119.800 0.276 0.000 2.515 255 Q HA 0.005 4.345 4.340 0.001 0.000 0.212 255 Q C 1.146 177.271 176.000 0.208 0.000 0.970 255 Q CA 0.602 56.540 55.803 0.225 0.000 0.941 255 Q CB 0.128 28.949 28.738 0.138 0.000 0.998 255 Q HN 0.273 nan 8.270 nan 0.000 0.518 256 R N -0.990 119.653 120.500 0.239 0.000 2.317 256 R HA 0.082 4.423 4.340 0.001 0.000 0.208 256 R C -0.275 176.012 176.300 -0.020 0.000 0.914 256 R CA 0.088 56.236 56.100 0.080 0.000 1.060 256 R CB 0.472 30.770 30.300 -0.004 0.000 1.015 256 R HN 0.084 nan 8.270 nan 0.000 0.498 257 Y N 0.317 120.704 120.300 0.146 0.000 2.360 257 Y HA 0.280 4.830 4.550 0.001 0.000 0.337 257 Y C 0.472 176.611 175.900 0.398 0.000 1.039 257 Y CA -0.954 57.285 58.100 0.231 0.000 1.109 257 Y CB 1.897 40.378 38.460 0.036 0.000 1.201 257 Y HN -0.134 nan 8.280 nan 0.000 0.458 258 T N -0.857 114.036 114.554 0.564 0.000 2.886 258 T HA 0.461 4.811 4.350 0.001 0.000 0.292 258 T C -1.007 173.689 174.700 -0.006 0.000 1.012 258 T CA -0.825 61.434 62.100 0.264 0.000 0.982 258 T CB 1.061 69.964 68.868 0.059 0.000 1.018 258 T HN 0.780 nan 8.240 nan 0.000 0.451 259 c N 4.444 122.725 118.600 -0.532 0.000 2.319 259 c HA 0.606 5.176 4.570 0.001 0.000 0.335 259 c C -0.368 173.271 174.090 -0.753 0.000 1.274 259 c CA -0.360 55.401 56.329 -0.946 0.000 1.806 259 c CB -0.738 40.958 42.510 -1.357 0.000 2.329 259 c HN 0.990 nan 8.230 nan 0.000 0.524 260 H N 4.263 123.178 119.070 -0.257 0.000 2.489 260 H HA 0.540 5.097 4.556 0.001 0.000 0.343 260 H C -0.752 174.487 175.328 -0.148 0.000 1.086 260 H CA -0.280 55.683 56.048 -0.142 0.000 1.198 260 H CB 1.810 31.524 29.762 -0.079 0.000 1.490 260 H HN 0.511 nan 8.280 nan 0.000 0.504 261 V N 4.041 123.934 119.914 -0.035 0.000 2.487 261 V HA 0.247 4.368 4.120 0.001 0.000 0.298 261 V C -0.257 175.825 176.094 -0.021 0.000 1.028 261 V CA -0.756 61.508 62.300 -0.059 0.000 0.860 261 V CB 1.997 33.767 31.823 -0.088 0.000 0.991 261 V HN 0.717 nan 8.190 nan 0.000 0.427 262 Q N 3.955 123.737 119.800 -0.031 0.000 2.321 262 Q HA 0.599 4.939 4.340 0.001 0.000 0.270 262 Q C -1.220 174.782 176.000 0.004 0.000 1.032 262 Q CA -0.609 55.186 55.803 -0.013 0.000 0.784 262 Q CB 2.693 31.414 28.738 -0.028 0.000 1.264 262 Q HN 0.830 nan 8.270 nan 0.000 0.448 263 H N 1.357 120.375 119.070 -0.087 0.000 3.085 263 H HA 0.016 4.573 4.556 0.001 0.000 0.356 263 H C -0.003 175.303 175.328 -0.036 0.000 1.178 263 H CA -0.156 55.838 56.048 -0.090 0.000 1.214 263 H CB 1.722 31.405 29.762 -0.131 0.000 1.881 263 H HN 0.916 nan 8.280 nan 0.000 0.538 264 E N 2.143 122.079 120.200 -0.440 0.000 2.267 264 E HA -0.083 4.267 4.350 0.001 0.000 0.197 264 E C 1.232 177.859 176.600 0.045 0.000 0.998 264 E CA 1.377 57.668 56.400 -0.181 0.000 0.830 264 E CB -0.134 29.430 29.700 -0.228 0.000 0.751 264 E HN 0.640 nan 8.360 nan 0.000 0.491 265 G N 0.828 109.843 108.800 0.358 0.000 2.744 265 G HA2 0.089 4.049 3.960 0.001 0.000 0.211 265 G HA3 0.089 4.049 3.960 0.001 0.000 0.211 265 G C 0.436 175.464 174.900 0.213 0.000 1.143 265 G CA -0.158 45.154 45.100 0.353 0.000 0.788 265 G HN 0.098 nan 8.290 nan 0.000 0.534 266 L N 1.002 122.335 121.223 0.183 0.000 2.309 266 L HA 0.314 4.655 4.340 0.001 0.000 0.282 266 L C -0.873 176.037 176.870 0.066 0.000 1.036 266 L CA -1.927 52.974 54.840 0.101 0.000 0.806 266 L CB 2.211 44.320 42.059 0.083 0.000 1.220 266 L HN -0.092 nan 8.230 nan 0.000 0.429 267 P HA -0.054 nan 4.420 nan 0.000 0.217 267 P C -0.151 177.166 177.300 0.028 0.000 1.151 267 P CA 1.179 64.301 63.100 0.037 0.000 0.828 267 P CB 0.492 32.212 31.700 0.034 0.000 0.788 268 K N -0.688 119.730 120.400 0.030 0.000 2.477 268 K HA 0.495 4.815 4.320 0.001 0.000 0.255 268 K C -2.848 173.769 176.600 0.028 0.000 0.952 268 K CA -2.399 53.903 56.287 0.025 0.000 0.826 268 K CB 1.850 34.365 32.500 0.024 0.000 1.331 268 K HN -0.232 nan 8.250 nan 0.000 0.437 269 P HA 0.080 nan 4.420 nan 0.000 0.268 269 P C -0.888 176.436 177.300 0.039 0.000 1.205 269 P CA -0.013 63.106 63.100 0.032 0.000 0.771 269 P CB 0.466 32.187 31.700 0.035 0.000 0.858 270 L N 2.090 123.328 121.223 0.025 0.000 2.343 270 L HA 0.591 4.932 4.340 0.001 0.000 0.275 270 L C 0.657 177.514 176.870 -0.022 0.000 1.056 270 L CA -0.419 54.424 54.840 0.006 0.000 0.804 270 L CB 1.361 43.413 42.059 -0.012 0.000 1.203 270 L HN 0.393 nan 8.230 nan 0.000 0.440 271 T N 0.410 114.932 114.554 -0.052 0.000 2.881 271 T HA 0.733 5.083 4.350 0.001 0.000 0.291 271 T C -0.795 173.819 174.700 -0.143 0.000 0.990 271 T CA -0.693 61.297 62.100 -0.183 0.000 0.976 271 T CB 1.308 70.124 68.868 -0.086 0.000 0.970 271 T HN 0.175 nan 8.240 nan 0.000 0.438 272 L N 2.229 123.330 121.223 -0.203 0.000 2.323 272 L HA 0.783 5.123 4.340 0.001 0.000 0.265 272 L C 0.412 177.280 176.870 -0.004 0.000 1.012 272 L CA -0.836 53.957 54.840 -0.078 0.000 0.820 272 L CB 2.086 44.107 42.059 -0.064 0.000 1.334 272 L HN 0.673 nan 8.230 nan 0.000 0.427 273 R N -0.356 120.212 120.500 0.113 0.000 2.774 273 R HA 0.331 4.672 4.340 0.001 0.000 0.272 273 R C -1.859 174.621 176.300 0.300 0.000 1.000 273 R CA -0.832 55.412 56.100 0.240 0.000 0.906 273 R CB 2.185 32.585 30.300 0.166 0.000 1.227 273 R HN 0.626 nan 8.270 nan 0.000 0.468 274 W N 2.356 123.764 121.300 0.180 0.000 2.316 274 W HA 0.201 4.861 4.660 0.001 0.000 0.311 274 W C -0.547 176.009 176.519 0.061 0.000 1.217 274 W CA -0.403 57.017 57.345 0.125 0.000 1.199 274 W CB 0.803 30.338 29.460 0.124 0.000 1.202 274 W HN 0.413 nan 8.180 nan 0.000 0.528 275 E N 8.396 128.197 120.200 -0.666 0.000 1.993 275 E HA 0.134 4.485 4.350 0.001 0.000 0.271 275 E C -1.608 174.209 176.600 -1.306 0.000 1.008 275 E CA -1.597 54.383 56.400 -0.700 0.000 0.814 275 E CB 0.253 29.744 29.700 -0.347 0.000 1.098 275 E HN 0.267 nan 8.360 nan 0.000 0.407 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.226 63.100 -1.456 0.000 0.800 276 P CB 0.000 31.236 31.700 -0.774 0.000 0.726