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 3d0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGYWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGH DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQATF GGGD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 S N 2.336 118.045 115.700 0.015 0.000 2.679 2 S HA 0.340 4.813 4.470 0.006 0.000 0.326 2 S C -3.007 171.594 174.600 0.003 0.000 0.851 2 S CA -0.639 57.574 58.200 0.023 0.000 0.787 2 S CB 1.131 64.345 63.200 0.024 0.000 1.027 2 S HN 0.335 nan 8.310 nan 0.000 0.496 3 P HA 0.164 nan 4.420 nan 0.000 0.260 3 P C -0.599 176.637 177.300 -0.106 0.000 1.172 3 P CA 0.201 63.236 63.100 -0.109 0.000 0.760 3 P CB 0.062 31.759 31.700 -0.006 0.000 0.773 4 I N 3.664 124.087 120.570 -0.246 0.000 2.437 4 I HA 0.384 4.557 4.170 0.006 0.000 0.298 4 I C 0.455 176.490 176.117 -0.136 0.000 0.984 4 I CA -0.886 60.306 61.300 -0.181 0.000 1.214 4 I CB 1.580 39.436 38.000 -0.240 0.000 1.365 4 I HN 0.223 nan 8.210 nan 0.000 0.469 5 L N 4.929 126.135 121.223 -0.030 0.000 2.441 5 L HA 0.637 4.980 4.340 0.006 0.000 0.270 5 L C -0.561 176.193 176.870 -0.194 0.000 0.973 5 L CA -0.204 54.648 54.840 0.021 0.000 0.842 5 L CB 1.661 43.805 42.059 0.141 0.000 1.239 5 L HN 0.732 nan 8.230 nan 0.000 0.406 6 G N 2.714 111.130 108.800 -0.640 0.000 2.461 6 G HA2 0.611 4.574 3.960 0.006 0.000 0.323 6 G HA3 0.611 4.574 3.960 0.006 0.000 0.323 6 G C -2.154 172.417 174.900 -0.549 0.000 1.229 6 G CA -0.195 44.388 45.100 -0.861 0.000 0.941 6 G HN 0.488 nan 8.290 nan 0.000 0.477 7 Y N -0.061 120.001 120.300 -0.398 0.000 2.779 7 Y HA 0.455 5.008 4.550 0.006 0.000 0.340 7 Y C -1.159 174.610 175.900 -0.219 0.000 1.252 7 Y CA -1.933 55.898 58.100 -0.448 0.000 1.072 7 Y CB 0.760 39.077 38.460 -0.238 0.000 1.343 7 Y HN 0.683 nan 8.280 nan 0.000 0.450 8 W N 2.767 123.672 121.300 -0.657 0.000 2.112 8 W HA 0.333 4.997 4.660 0.007 0.000 0.349 8 W C 0.472 176.918 176.519 -0.122 0.000 1.289 8 W CA -0.289 56.874 57.345 -0.304 0.000 1.256 8 W CB 0.431 29.518 29.460 -0.622 0.000 1.148 8 W HN 0.295 nan 8.180 nan 0.000 0.590 9 K N 3.818 124.442 120.400 0.374 0.000 2.751 9 K HA 0.176 4.499 4.320 0.006 0.000 0.252 9 K C -0.504 176.139 176.600 0.071 0.000 1.277 9 K CA -0.029 56.414 56.287 0.260 0.000 1.226 9 K CB -0.950 31.751 32.500 0.335 0.000 1.658 9 K HN 0.439 nan 8.250 nan 0.000 0.303 10 I N -2.904 117.613 120.570 -0.088 0.000 3.264 10 I HA 0.327 4.500 4.170 0.006 0.000 0.315 10 I C 0.265 176.367 176.117 -0.026 0.000 1.154 10 I CA -1.141 60.002 61.300 -0.261 0.000 0.962 10 I CB 1.875 39.511 38.000 -0.606 0.000 1.265 10 I HN -0.082 nan 8.210 nan 0.000 0.463 11 K N 1.728 122.065 120.400 -0.104 0.000 2.007 11 K HA 0.180 4.504 4.320 0.006 0.000 0.206 11 K C 1.344 177.988 176.600 0.074 0.000 1.047 11 K CA 1.452 57.737 56.287 -0.003 0.000 0.937 11 K CB -0.719 31.738 32.500 -0.072 0.000 0.718 11 K HN 0.962 nan 8.250 nan 0.000 0.438 12 G N 1.292 110.109 108.800 0.028 0.000 2.629 12 G HA2 -0.369 3.594 3.960 0.006 0.000 0.335 12 G HA3 -0.369 3.594 3.960 0.006 0.000 0.335 12 G C 0.729 175.660 174.900 0.051 0.000 1.347 12 G CA 0.776 45.954 45.100 0.130 0.000 0.979 12 G HN 0.280 nan 8.290 nan 0.000 0.534 13 L N -0.236 120.991 121.223 0.006 0.000 2.478 13 L HA 0.163 4.507 4.340 0.006 0.000 0.223 13 L C 2.556 179.242 176.870 -0.306 0.000 1.140 13 L CA 0.795 55.561 54.840 -0.124 0.000 0.842 13 L CB 0.063 42.068 42.059 -0.091 0.000 0.953 13 L HN 0.330 nan 8.230 nan 0.000 0.452 14 V N -1.407 118.196 119.914 -0.519 0.000 3.605 14 V HA -0.035 4.088 4.120 0.006 0.000 0.284 14 V C 1.990 177.965 176.094 -0.199 0.000 1.386 14 V CA 0.327 62.374 62.300 -0.421 0.000 1.053 14 V CB 0.735 32.185 31.823 -0.623 0.000 0.857 14 V HN 0.364 nan 8.190 nan 0.000 0.436 15 Q N 2.026 121.769 119.800 -0.095 0.000 2.082 15 Q HA -0.186 4.157 4.340 0.006 0.000 0.211 15 Q C -0.383 175.612 176.000 -0.010 0.000 1.002 15 Q CA 3.193 59.006 55.803 0.017 0.000 0.868 15 Q CB -1.499 27.289 28.738 0.082 0.000 0.931 15 Q HN 0.477 nan 8.270 nan 0.000 0.414 16 P HA -0.116 nan 4.420 nan 0.000 0.215 16 P C 1.196 178.422 177.300 -0.124 0.000 1.157 16 P CA 2.065 65.168 63.100 0.005 0.000 0.868 16 P CB -0.305 31.430 31.700 0.057 0.000 0.788 17 T N -0.904 113.559 114.554 -0.152 0.000 2.737 17 T HA -0.177 4.177 4.350 0.006 0.000 0.269 17 T C 1.821 176.325 174.700 -0.327 0.000 1.040 17 T CA 1.254 63.214 62.100 -0.234 0.000 1.142 17 T CB -0.484 68.238 68.868 -0.242 0.000 0.861 17 T HN 0.129 nan 8.240 nan 0.000 0.456 18 R N 0.180 120.510 120.500 -0.284 0.000 2.096 18 R HA 0.069 4.413 4.340 0.006 0.000 0.235 18 R C 2.338 178.323 176.300 -0.526 0.000 1.127 18 R CA 0.993 56.883 56.100 -0.351 0.000 0.968 18 R CB -0.328 29.882 30.300 -0.150 0.000 0.861 18 R HN 0.380 nan 8.270 nan 0.000 0.440 19 L N 0.483 121.405 121.223 -0.502 0.000 2.291 19 L HA -0.099 4.244 4.340 0.006 0.000 0.214 19 L C 2.337 178.577 176.870 -1.050 0.000 1.120 19 L CA 0.553 54.965 54.840 -0.713 0.000 0.799 19 L CB -0.216 41.513 42.059 -0.550 0.000 0.925 19 L HN 0.274 nan 8.230 nan 0.000 0.446 20 L N -0.682 120.004 121.223 -0.896 0.000 2.072 20 L HA -0.185 4.159 4.340 0.006 0.000 0.205 20 L C 2.489 179.073 176.870 -0.476 0.000 1.079 20 L CA 0.838 55.215 54.840 -0.771 0.000 0.752 20 L CB 0.024 41.864 42.059 -0.365 0.000 0.906 20 L HN 0.241 nan 8.230 nan 0.000 0.436 21 L N 0.166 121.102 121.223 -0.480 0.000 1.989 21 L HA -0.233 4.111 4.340 0.006 0.000 0.211 21 L C 2.706 179.392 176.870 -0.307 0.000 1.071 21 L CA 1.775 56.363 54.840 -0.420 0.000 0.749 21 L CB -1.149 40.522 42.059 -0.647 0.000 0.890 21 L HN 0.270 nan 8.230 nan 0.000 0.431 22 E N -1.523 118.466 120.200 -0.353 0.000 2.110 22 E HA -0.279 4.075 4.350 0.006 0.000 0.193 22 E C 2.156 178.642 176.600 -0.191 0.000 0.988 22 E CA 1.273 57.526 56.400 -0.245 0.000 0.804 22 E CB -0.576 28.871 29.700 -0.422 0.000 0.745 22 E HN 0.567 nan 8.360 nan 0.000 0.458 23 Y N 1.194 121.266 120.300 -0.380 0.000 2.224 23 Y HA -0.172 4.382 4.550 0.006 0.000 0.289 23 Y C 1.895 177.679 175.900 -0.193 0.000 1.146 23 Y CA 1.035 58.986 58.100 -0.248 0.000 1.182 23 Y CB -0.135 38.172 38.460 -0.255 0.000 0.983 23 Y HN -0.062 nan 8.280 nan 0.000 0.524 24 L N 0.818 121.765 121.223 -0.459 0.000 2.395 24 L HA -0.028 4.316 4.340 0.006 0.000 0.218 24 L C 0.855 177.522 176.870 -0.338 0.000 1.130 24 L CA 1.118 55.631 54.840 -0.544 0.000 0.826 24 L CB -1.193 40.473 42.059 -0.656 0.000 0.941 24 L HN 0.279 nan 8.230 nan 0.000 0.451 25 E N -0.706 119.364 120.200 -0.217 0.000 2.694 25 E HA -0.183 4.171 4.350 0.006 0.000 0.272 25 E C -0.099 176.485 176.600 -0.027 0.000 1.040 25 E CA 0.151 56.494 56.400 -0.096 0.000 0.809 25 E CB -0.826 28.815 29.700 -0.098 0.000 1.389 25 E HN 0.386 nan 8.360 nan 0.000 0.413 26 E N 1.097 121.287 120.200 -0.017 0.000 2.331 26 E HA 0.187 4.540 4.350 0.006 0.000 0.272 26 E C 0.202 176.917 176.600 0.193 0.000 1.036 26 E CA -0.213 56.234 56.400 0.077 0.000 0.864 26 E CB 1.186 30.926 29.700 0.066 0.000 1.035 26 E HN 0.158 nan 8.360 nan 0.000 0.408 27 K N 2.702 123.207 120.400 0.176 0.000 2.205 27 K HA 0.266 4.590 4.320 0.006 0.000 0.279 27 K C -1.202 175.570 176.600 0.287 0.000 1.027 27 K CA -0.351 56.042 56.287 0.177 0.000 0.932 27 K CB 0.417 32.965 32.500 0.079 0.000 1.032 27 K HN 0.471 nan 8.250 nan 0.000 0.466 28 Y N -0.241 120.080 120.300 0.035 0.000 2.624 28 Y HA 0.493 5.047 4.550 0.006 0.000 0.334 28 Y C -1.392 174.529 175.900 0.034 0.000 1.155 28 Y CA -1.240 56.883 58.100 0.039 0.000 1.046 28 Y CB 1.064 39.568 38.460 0.072 0.000 1.316 28 Y HN 0.473 nan 8.280 nan 0.000 0.457 29 E N 1.156 121.382 120.200 0.043 0.000 2.264 29 E HA 0.476 4.829 4.350 0.006 0.000 0.260 29 E C -1.312 175.348 176.600 0.099 0.000 0.961 29 E CA -0.956 55.425 56.400 -0.032 0.000 0.834 29 E CB 2.171 31.882 29.700 0.019 0.000 1.230 29 E HN 0.797 nan 8.360 nan 0.000 0.412 30 E N 0.317 120.575 120.200 0.096 0.000 2.256 30 E HA 0.281 4.634 4.350 0.006 0.000 0.268 30 E C -1.020 175.710 176.600 0.217 0.000 0.877 30 E CA -0.364 56.130 56.400 0.156 0.000 0.757 30 E CB 1.526 31.337 29.700 0.184 0.000 1.183 30 E HN 0.357 nan 8.360 nan 0.000 0.418 31 H N 2.771 121.860 119.070 0.032 0.000 2.594 31 H HA 0.252 4.812 4.556 0.006 0.000 0.304 31 H C -0.751 174.516 175.328 -0.102 0.000 1.068 31 H CA -0.894 55.128 56.048 -0.043 0.000 1.308 31 H CB 0.814 30.635 29.762 0.098 0.000 1.409 31 H HN -0.005 nan 8.280 nan 0.000 0.460 32 L N 4.734 125.916 121.223 -0.069 0.000 2.305 32 L HA 0.221 4.564 4.340 0.006 0.000 0.284 32 L C -0.921 175.837 176.870 -0.186 0.000 1.013 32 L CA -0.868 53.962 54.840 -0.016 0.000 0.819 32 L CB 0.438 42.534 42.059 0.062 0.000 1.227 32 L HN 0.574 nan 8.230 nan 0.000 0.417 33 Y N 2.799 123.123 120.300 0.041 0.000 2.367 33 Y HA 0.355 4.908 4.550 0.006 0.000 0.342 33 Y C 0.895 177.041 175.900 0.409 0.000 0.979 33 Y CA -0.722 57.463 58.100 0.141 0.000 1.161 33 Y CB 0.694 39.071 38.460 -0.139 0.000 1.155 33 Y HN 0.475 nan 8.280 nan 0.000 0.503 34 E N 2.886 123.280 120.200 0.322 0.000 2.409 34 E HA 0.067 4.420 4.350 0.006 0.000 0.257 34 E C 0.992 177.536 176.600 -0.095 0.000 1.150 34 E CA -0.221 56.270 56.400 0.153 0.000 0.942 34 E CB 0.567 30.275 29.700 0.014 0.000 0.979 34 E HN 0.718 nan 8.360 nan 0.000 0.447 35 R N 0.905 120.863 120.500 -0.904 0.000 2.081 35 R HA -0.169 4.175 4.340 0.006 0.000 0.235 35 R C 1.140 177.183 176.300 -0.428 0.000 1.131 35 R CA 1.863 57.194 56.100 -1.282 0.000 0.960 35 R CB -0.635 28.533 30.300 -1.887 0.000 0.856 35 R HN 0.453 nan 8.270 nan 0.000 0.436 36 D N 1.293 121.517 120.400 -0.294 0.000 2.403 36 D HA -0.126 4.518 4.640 0.006 0.000 0.227 36 D C 0.053 176.361 176.300 0.013 0.000 0.995 36 D CA 0.675 54.602 54.000 -0.121 0.000 0.928 36 D CB -0.113 40.624 40.800 -0.104 0.000 0.887 36 D HN 0.475 nan 8.370 nan 0.000 0.529 37 E N 0.111 120.383 120.200 0.120 0.000 2.663 37 E HA 0.253 4.606 4.350 0.006 0.000 0.240 37 E C 1.238 178.101 176.600 0.437 0.000 1.227 37 E CA -0.344 56.212 56.400 0.260 0.000 1.528 37 E CB 0.883 30.756 29.700 0.288 0.000 1.472 37 E HN 0.407 nan 8.360 nan 0.000 0.433 38 G N 2.065 111.064 108.800 0.332 0.000 2.408 38 G HA2 -0.243 3.720 3.960 0.006 0.000 0.215 38 G HA3 -0.243 3.720 3.960 0.006 0.000 0.215 38 G C 1.375 176.473 174.900 0.330 0.000 1.156 38 G CA 0.799 46.146 45.100 0.412 0.000 0.793 38 G HN 0.425 nan 8.290 nan 0.000 0.535 39 D N 1.250 121.776 120.400 0.209 0.000 2.117 39 D HA -0.174 4.469 4.640 0.006 0.000 0.197 39 D C 2.095 178.485 176.300 0.150 0.000 0.987 39 D CA 1.391 55.476 54.000 0.143 0.000 0.829 39 D CB -0.506 40.352 40.800 0.097 0.000 0.961 39 D HN 0.396 nan 8.370 nan 0.000 0.460 40 K N 0.032 120.558 120.400 0.209 0.000 2.063 40 K HA -0.181 4.143 4.320 0.006 0.000 0.208 40 K C 2.346 179.135 176.600 0.316 0.000 1.048 40 K CA 1.395 57.821 56.287 0.231 0.000 0.928 40 K CB -0.518 32.132 32.500 0.249 0.000 0.713 40 K HN 0.473 nan 8.250 nan 0.000 0.442 41 W N 1.253 122.675 121.300 0.203 0.000 2.378 41 W HA -0.174 4.489 4.660 0.005 0.000 0.313 41 W C 1.587 178.073 176.519 -0.055 0.000 1.197 41 W CA 0.453 57.785 57.345 -0.022 0.000 1.304 41 W CB -0.122 29.169 29.460 -0.281 0.000 1.148 41 W HN 0.019 nan 8.180 nan 0.000 0.494 42 R N 1.418 121.725 120.500 -0.322 0.000 2.154 42 R HA -0.231 4.113 4.340 0.006 0.000 0.248 42 R C 1.531 177.641 176.300 -0.317 0.000 1.155 42 R CA 2.256 58.104 56.100 -0.420 0.000 0.979 42 R CB -1.232 29.041 30.300 -0.045 0.000 0.869 42 R HN 0.593 nan 8.270 nan 0.000 0.452 43 N N -0.228 118.368 118.700 -0.173 0.000 2.258 43 N HA -0.105 4.639 4.740 0.006 0.000 0.183 43 N C 1.512 176.916 175.510 -0.175 0.000 1.029 43 N CA 0.825 53.821 53.050 -0.090 0.000 0.857 43 N CB -0.484 37.994 38.487 -0.016 0.000 1.008 43 N HN 0.046 nan 8.380 nan 0.000 0.433 44 K N 0.914 121.218 120.400 -0.160 0.000 2.442 44 K HA -0.016 4.308 4.320 0.006 0.000 0.198 44 K C 1.810 178.158 176.600 -0.421 0.000 1.042 44 K CA 0.697 56.907 56.287 -0.130 0.000 0.958 44 K CB 0.050 32.630 32.500 0.133 0.000 0.766 44 K HN 0.243 nan 8.250 nan 0.000 0.474 45 K N -0.306 119.496 120.400 -0.997 0.000 2.103 45 K HA -0.062 4.262 4.320 0.006 0.000 0.204 45 K C -0.469 175.431 176.600 -1.168 0.000 1.052 45 K CA 0.758 55.961 56.287 -1.807 0.000 0.945 45 K CB 0.141 30.911 32.500 -2.883 0.000 0.722 45 K HN 0.003 nan 8.250 nan 0.000 0.443 46 F N 1.474 121.158 119.950 -0.443 0.000 2.300 46 F HA 0.282 4.812 4.527 0.005 0.000 0.364 46 F C 0.579 176.245 175.800 -0.222 0.000 1.090 46 F CA -0.499 57.334 58.000 -0.279 0.000 1.200 46 F CB 1.103 39.968 39.000 -0.224 0.000 1.493 46 F HN 0.215 nan 8.300 nan 0.000 0.518 47 E N 1.241 121.375 120.200 -0.109 0.000 1.065 47 E HA -0.117 4.236 4.350 0.006 0.000 0.202 47 E C 0.453 176.929 176.600 -0.208 0.000 0.902 47 E CA 0.322 56.651 56.400 -0.118 0.000 0.809 47 E CB -0.930 28.721 29.700 -0.083 0.000 4.927 47 E HN 0.558 nan 8.360 nan 0.000 0.555 48 L N 1.538 122.533 121.223 -0.380 0.000 2.447 48 L HA 0.007 4.351 4.340 0.006 0.000 0.225 48 L C 1.391 177.987 176.870 -0.458 0.000 1.148 48 L CA 1.853 56.375 54.840 -0.530 0.000 0.808 48 L CB -0.445 41.020 42.059 -0.989 0.000 0.928 48 L HN 0.550 nan 8.230 nan 0.000 0.448 49 G N -0.561 108.050 108.800 -0.316 0.000 2.165 49 G HA2 -0.201 3.762 3.960 0.006 0.000 0.226 49 G HA3 -0.201 3.762 3.960 0.006 0.000 0.226 49 G C -0.189 174.769 174.900 0.097 0.000 1.035 49 G CA -0.371 44.676 45.100 -0.088 0.000 0.744 49 G HN 0.398 nan 8.290 nan 0.000 0.501 50 H N -0.360 118.678 119.070 -0.053 0.000 2.479 50 H HA 0.548 5.107 4.556 0.005 0.000 0.335 50 H C 0.908 176.198 175.328 -0.063 0.000 1.142 50 H CA -0.950 55.078 56.048 -0.033 0.000 1.234 50 H CB 1.448 31.212 29.762 0.004 0.000 1.503 50 H HN 0.362 nan 8.280 nan 0.000 0.510 51 E N 1.145 121.340 120.200 -0.009 0.000 2.474 51 E HA 0.155 4.509 4.350 0.006 0.000 0.195 51 E C -0.541 175.709 176.600 -0.582 0.000 1.039 51 E CA 0.326 56.541 56.400 -0.308 0.000 0.881 51 E CB 0.460 29.888 29.700 -0.453 0.000 0.970 51 E HN 0.377 nan 8.360 nan 0.000 0.486 52 F N 0.312 120.331 119.950 0.115 0.000 2.766 52 F HA 0.272 4.803 4.527 0.006 0.000 0.355 52 F C -2.504 173.386 175.800 0.150 0.000 1.434 52 F CA -2.341 55.724 58.000 0.108 0.000 1.139 52 F CB 1.213 40.253 39.000 0.068 0.000 1.816 52 F HN -0.215 nan 8.300 nan 0.000 0.600 53 P HA 0.064 nan 4.420 nan 0.000 0.266 53 P C -0.472 177.035 177.300 0.345 0.000 1.186 53 P CA 0.624 63.904 63.100 0.299 0.000 0.767 53 P CB 0.542 32.312 31.700 0.116 0.000 0.820 54 N N 0.365 119.339 118.700 0.456 0.000 4.200 54 N HA 0.250 4.993 4.740 0.006 0.000 0.224 54 N C -2.078 173.537 175.510 0.175 0.000 1.298 54 N CA -0.679 52.578 53.050 0.345 0.000 0.795 54 N CB 0.127 38.747 38.487 0.222 0.000 1.495 54 N HN 0.142 nan 8.380 nan 0.000 0.442 55 L N 1.765 122.939 121.223 -0.082 0.000 2.365 55 L HA 0.658 5.001 4.340 0.006 0.000 0.273 55 L C -2.144 174.740 176.870 0.023 0.000 1.000 55 L CA -1.521 53.156 54.840 -0.271 0.000 0.819 55 L CB 2.087 43.642 42.059 -0.840 0.000 1.284 55 L HN 0.481 nan 8.230 nan 0.000 0.418 56 P HA 0.243 nan 4.420 nan 0.000 0.276 56 P C -1.796 175.519 177.300 0.025 0.000 1.252 56 P CA -0.220 62.839 63.100 -0.067 0.000 0.802 56 P CB 1.039 32.614 31.700 -0.209 0.000 1.035 57 Y N -1.331 118.969 120.300 -0.001 0.000 2.536 57 Y HA 0.709 5.263 4.550 0.006 0.000 0.347 57 Y C -1.617 174.341 175.900 0.096 0.000 1.000 57 Y CA -1.734 56.381 58.100 0.025 0.000 1.051 57 Y CB 1.407 39.935 38.460 0.113 0.000 1.259 57 Y HN 0.378 nan 8.280 nan 0.000 0.468 58 Y N 3.492 123.895 120.300 0.171 0.000 2.315 58 Y HA 0.641 5.194 4.550 0.006 0.000 0.324 58 Y C -1.829 174.120 175.900 0.083 0.000 1.062 58 Y CA -1.536 56.626 58.100 0.104 0.000 1.159 58 Y CB 1.157 39.639 38.460 0.038 0.000 1.145 58 Y HN 0.732 nan 8.280 nan 0.000 0.442 59 I N 6.273 126.662 120.570 -0.302 0.000 2.359 59 I HA 0.221 4.394 4.170 0.006 0.000 0.284 59 I C 0.103 176.006 176.117 -0.357 0.000 1.018 59 I CA -0.313 60.848 61.300 -0.232 0.000 1.173 59 I CB 1.312 39.278 38.000 -0.056 0.000 1.326 59 I HN 0.645 nan 8.210 nan 0.000 0.462 60 D N 4.151 124.404 120.400 -0.245 0.000 2.349 60 D HA 0.077 4.720 4.640 0.006 0.000 0.215 60 D C 1.699 177.989 176.300 -0.017 0.000 1.016 60 D CA 1.121 55.071 54.000 -0.084 0.000 0.870 60 D CB 0.819 41.708 40.800 0.149 0.000 0.917 60 D HN 0.898 nan 8.370 nan 0.000 0.524 61 G N 1.437 110.223 108.800 -0.025 0.000 2.458 61 G HA2 -0.409 3.554 3.960 0.006 0.000 0.237 61 G HA3 -0.409 3.554 3.960 0.006 0.000 0.237 61 G C 1.136 176.042 174.900 0.011 0.000 1.113 61 G CA 0.760 45.859 45.100 -0.002 0.000 0.655 61 G HN 0.417 nan 8.290 nan 0.000 0.513 62 D N 0.192 120.611 120.400 0.030 0.000 2.183 62 D HA 0.270 4.913 4.640 0.006 0.000 0.203 62 D C 1.061 177.370 176.300 0.014 0.000 0.969 62 D CA 1.729 55.756 54.000 0.044 0.000 0.842 62 D CB 0.338 41.197 40.800 0.098 0.000 0.957 62 D HN 0.991 nan 8.370 nan 0.000 0.484 63 V N -0.894 119.013 119.914 -0.013 0.000 3.188 63 V HA 0.456 4.580 4.120 0.006 0.000 0.305 63 V C -1.718 174.334 176.094 -0.071 0.000 1.232 63 V CA -0.889 61.364 62.300 -0.077 0.000 1.043 63 V CB 2.225 33.915 31.823 -0.222 0.000 1.068 63 V HN -0.092 nan 8.190 nan 0.000 0.439 64 K N 4.096 124.447 120.400 -0.082 0.000 2.621 64 K HA 0.567 4.890 4.320 0.006 0.000 0.233 64 K C -1.550 174.940 176.600 -0.184 0.000 0.972 64 K CA -0.456 55.771 56.287 -0.099 0.000 0.988 64 K CB 1.544 34.038 32.500 -0.010 0.000 1.187 64 K HN 0.358 nan 8.250 nan 0.000 0.471 65 L N 1.356 122.496 121.223 -0.139 0.000 2.352 65 L HA 0.434 4.778 4.340 0.006 0.000 0.269 65 L C 1.180 177.994 176.870 -0.094 0.000 1.034 65 L CA 0.291 55.070 54.840 -0.100 0.000 0.806 65 L CB 1.712 43.744 42.059 -0.046 0.000 1.244 65 L HN 0.755 nan 8.230 nan 0.000 0.447 66 T N -3.140 111.399 114.554 -0.026 0.000 2.992 66 T HA 0.227 4.580 4.350 0.006 0.000 0.255 66 T C 0.455 175.181 174.700 0.044 0.000 0.938 66 T CA -0.317 61.802 62.100 0.033 0.000 0.895 66 T CB 0.265 69.186 68.868 0.090 0.000 1.221 66 T HN 0.318 nan 8.240 nan 0.000 0.512 67 Q N 2.013 121.821 119.800 0.014 0.000 2.279 67 Q HA 0.418 4.762 4.340 0.006 0.000 0.256 67 Q C 1.199 177.190 176.000 -0.015 0.000 0.937 67 Q CA -0.042 55.762 55.803 0.001 0.000 0.933 67 Q CB 1.827 30.553 28.738 -0.021 0.000 1.189 67 Q HN 0.310 nan 8.270 nan 0.000 0.417 68 S N 2.893 118.584 115.700 -0.016 0.000 2.380 68 S HA -0.277 4.197 4.470 0.006 0.000 0.229 68 S C 1.629 176.201 174.600 -0.047 0.000 1.050 68 S CA 2.025 60.195 58.200 -0.050 0.000 1.100 68 S CB 0.087 63.270 63.200 -0.028 0.000 0.984 68 S HN 0.609 nan 8.310 nan 0.000 0.434 69 M N 1.206 120.800 119.600 -0.010 0.000 2.175 69 M HA 0.166 4.649 4.480 0.006 0.000 0.264 69 M C 2.103 178.376 176.300 -0.044 0.000 1.063 69 M CA 1.473 56.763 55.300 -0.016 0.000 1.119 69 M CB -0.950 31.660 32.600 0.018 0.000 1.377 69 M HN 0.435 nan 8.290 nan 0.000 0.415 70 A N -0.242 122.558 122.820 -0.034 0.000 1.898 70 A HA -0.131 4.192 4.320 0.006 0.000 0.216 70 A C 2.180 179.741 177.584 -0.039 0.000 1.181 70 A CA 1.660 53.678 52.037 -0.032 0.000 0.620 70 A CB -1.007 17.977 19.000 -0.028 0.000 0.819 70 A HN 0.506 nan 8.150 nan 0.000 0.442 71 I N -0.515 120.016 120.570 -0.064 0.000 2.208 71 I HA -0.261 3.912 4.170 0.006 0.000 0.245 71 I C 2.401 178.406 176.117 -0.187 0.000 1.097 71 I CA 1.632 62.865 61.300 -0.112 0.000 1.363 71 I CB -0.173 37.754 38.000 -0.123 0.000 1.051 71 I HN 0.452 nan 8.210 nan 0.000 0.413 72 I N 0.395 120.855 120.570 -0.183 0.000 2.500 72 I HA -0.226 3.947 4.170 0.006 0.000 0.252 72 I C 2.668 178.606 176.117 -0.299 0.000 1.142 72 I CA 1.172 62.330 61.300 -0.238 0.000 1.451 72 I CB -0.110 37.784 38.000 -0.177 0.000 1.093 72 I HN 0.121 nan 8.210 nan 0.000 0.430 73 R N -0.476 119.864 120.500 -0.266 0.000 2.092 73 R HA -0.212 4.132 4.340 0.006 0.000 0.231 73 R C 2.265 178.472 176.300 -0.155 0.000 1.119 73 R CA 1.683 57.603 56.100 -0.299 0.000 0.970 73 R CB -0.539 29.658 30.300 -0.172 0.000 0.864 73 R HN 0.429 nan 8.270 nan 0.000 0.440 74 Y N 1.339 121.521 120.300 -0.196 0.000 2.274 74 Y HA -0.192 4.362 4.550 0.006 0.000 0.290 74 Y C 1.775 177.582 175.900 -0.155 0.000 1.145 74 Y CA 1.120 59.130 58.100 -0.149 0.000 1.203 74 Y CB -0.022 38.353 38.460 -0.141 0.000 0.984 74 Y HN -0.101 nan 8.280 nan 0.000 0.533 75 I N 0.579 120.887 120.570 -0.437 0.000 2.252 75 I HA -0.187 3.986 4.170 0.006 0.000 0.245 75 I C 2.665 178.646 176.117 -0.227 0.000 1.102 75 I CA 1.277 62.318 61.300 -0.432 0.000 1.385 75 I CB -1.963 35.822 38.000 -0.359 0.000 1.064 75 I HN 0.330 nan 8.210 nan 0.000 0.414 76 A N 0.066 122.767 122.820 -0.198 0.000 1.969 76 A HA -0.233 4.090 4.320 0.006 0.000 0.218 76 A C 2.111 179.661 177.584 -0.057 0.000 1.169 76 A CA 1.886 53.871 52.037 -0.086 0.000 0.635 76 A CB -0.727 18.200 19.000 -0.122 0.000 0.810 76 A HN 0.395 nan 8.150 nan 0.000 0.445 77 D N -0.519 119.807 120.400 -0.122 0.000 2.219 77 D HA -0.129 4.514 4.640 0.006 0.000 0.205 77 D C 1.919 178.141 176.300 -0.131 0.000 0.970 77 D CA 1.167 55.115 54.000 -0.088 0.000 0.851 77 D CB -0.059 40.709 40.800 -0.053 0.000 0.943 77 D HN 0.368 nan 8.370 nan 0.000 0.488 78 K N -0.325 119.926 120.400 -0.248 0.000 2.148 78 K HA -0.124 4.200 4.320 0.006 0.000 0.204 78 K C 0.707 177.109 176.600 -0.330 0.000 1.050 78 K CA 0.963 57.061 56.287 -0.314 0.000 0.942 78 K CB -0.067 32.183 32.500 -0.417 0.000 0.724 78 K HN 0.409 nan 8.250 nan 0.000 0.446 79 H N 0.742 119.731 119.070 -0.135 0.000 2.487 79 H HA 0.143 4.702 4.556 0.006 0.000 0.290 79 H C -0.331 174.966 175.328 -0.053 0.000 1.081 79 H CA -0.206 55.792 56.048 -0.084 0.000 1.116 79 H CB 0.122 29.838 29.762 -0.077 0.000 1.560 79 H HN 0.251 nan 8.280 nan 0.000 0.548 80 N N 1.158 119.864 118.700 0.010 0.000 2.725 80 N HA -0.185 4.559 4.740 0.006 0.000 0.251 80 N C 0.581 176.120 175.510 0.050 0.000 1.031 80 N CA 0.654 53.715 53.050 0.020 0.000 0.720 80 N CB -0.913 37.578 38.487 0.008 0.000 0.930 80 N HN 0.535 nan 8.380 nan 0.000 0.543 81 M N -1.103 118.536 119.600 0.065 0.000 2.313 81 M HA 0.099 4.582 4.480 0.006 0.000 0.273 81 M C 1.125 177.489 176.300 0.106 0.000 1.049 81 M CA -0.193 55.163 55.300 0.093 0.000 1.004 81 M CB 0.377 33.049 32.600 0.121 0.000 1.461 81 M HN -0.054 nan 8.290 nan 0.000 0.514 82 L N 0.815 122.083 121.223 0.075 0.000 2.554 82 L HA 0.319 4.663 4.340 0.006 0.000 0.226 82 L C 0.846 177.765 176.870 0.082 0.000 1.137 82 L CA 0.663 55.558 54.840 0.091 0.000 0.863 82 L CB -0.790 41.300 42.059 0.051 0.000 0.985 82 L HN 0.413 nan 8.230 nan 0.000 0.451 83 G N -2.625 106.215 108.800 0.067 0.000 2.697 83 G HA2 0.121 4.084 3.960 0.006 0.000 0.684 83 G HA3 0.121 4.084 3.960 0.006 0.000 0.684 83 G C 0.588 175.514 174.900 0.043 0.000 1.274 83 G CA -0.488 44.646 45.100 0.056 0.000 0.806 83 G HN 0.245 nan 8.290 nan 0.000 0.644 84 G N -0.161 108.664 108.800 0.040 0.000 2.454 84 G HA2 0.298 4.262 3.960 0.006 0.000 0.214 84 G HA3 0.298 4.262 3.960 0.006 0.000 0.214 84 G C 1.384 176.299 174.900 0.026 0.000 1.217 84 G CA 2.206 47.325 45.100 0.032 0.000 0.799 84 G HN 1.927 nan 8.290 nan 0.000 0.538 85 C N -1.516 117.798 119.300 0.025 0.000 2.464 85 C HA 0.660 5.124 4.460 0.006 0.000 0.398 85 C C -1.195 173.807 174.990 0.020 0.000 1.451 85 C CA -1.590 57.440 59.018 0.020 0.000 1.986 85 C CB 1.520 29.271 27.740 0.017 0.000 2.004 85 C HN 0.176 nan 8.230 nan 0.000 0.530 86 P HA -0.032 nan 4.420 nan 0.000 0.215 86 P C 1.574 178.883 177.300 0.016 0.000 1.157 86 P CA 1.439 64.549 63.100 0.017 0.000 0.856 86 P CB -0.098 31.610 31.700 0.013 0.000 0.786 87 K N 0.284 120.691 120.400 0.012 0.000 2.259 87 K HA -0.282 4.041 4.320 0.006 0.000 0.206 87 K C 1.956 178.563 176.600 0.013 0.000 1.044 87 K CA 1.753 58.046 56.287 0.009 0.000 0.931 87 K CB -0.160 32.344 32.500 0.006 0.000 0.726 87 K HN 0.102 nan 8.250 nan 0.000 0.467 88 E N -0.291 119.921 120.200 0.019 0.000 2.024 88 E HA -0.122 4.231 4.350 0.006 0.000 0.190 88 E C 1.980 178.598 176.600 0.031 0.000 0.974 88 E CA 0.438 56.853 56.400 0.026 0.000 0.810 88 E CB 0.047 29.767 29.700 0.033 0.000 0.775 88 E HN 0.140 nan 8.360 nan 0.000 0.453 89 R N 0.786 121.307 120.500 0.034 0.000 2.154 89 R HA -0.218 4.126 4.340 0.006 0.000 0.236 89 R C 2.308 178.629 176.300 0.034 0.000 1.121 89 R CA 2.005 58.130 56.100 0.042 0.000 0.915 89 R CB -1.115 29.207 30.300 0.037 0.000 0.856 89 R HN 0.341 nan 8.270 nan 0.000 0.431 90 A N 0.440 123.274 122.820 0.024 0.000 1.929 90 A HA -0.357 3.966 4.320 0.006 0.000 0.221 90 A C 2.139 179.729 177.584 0.009 0.000 1.211 90 A CA 2.285 54.331 52.037 0.016 0.000 0.657 90 A CB -0.762 18.244 19.000 0.009 0.000 0.827 90 A HN 0.601 nan 8.150 nan 0.000 0.462 91 E N -0.877 119.327 120.200 0.007 0.000 2.152 91 E HA -0.111 4.243 4.350 0.006 0.000 0.192 91 E C 1.811 178.408 176.600 -0.005 0.000 0.983 91 E CA 0.810 57.208 56.400 -0.003 0.000 0.818 91 E CB -0.097 29.600 29.700 -0.004 0.000 0.758 91 E HN 0.519 nan 8.360 nan 0.000 0.467 92 I N 1.013 121.588 120.570 0.008 0.000 2.179 92 I HA -0.207 3.966 4.170 0.006 0.000 0.242 92 I C 2.310 178.420 176.117 -0.011 0.000 1.088 92 I CA 1.068 62.365 61.300 -0.005 0.000 1.357 92 I CB -1.213 36.813 38.000 0.043 0.000 1.051 92 I HN 0.111 nan 8.210 nan 0.000 0.409 93 S N 0.500 116.216 115.700 0.028 0.000 2.419 93 S HA -0.215 4.258 4.470 0.006 0.000 0.235 93 S C 1.961 176.565 174.600 0.007 0.000 1.019 93 S CA 1.376 59.596 58.200 0.034 0.000 0.982 93 S CB -0.309 62.915 63.200 0.040 0.000 0.789 93 S HN 0.424 nan 8.310 nan 0.000 0.490 94 M N 0.886 120.482 119.600 -0.006 0.000 2.077 94 M HA -0.073 4.411 4.480 0.006 0.000 0.261 94 M C 1.787 178.074 176.300 -0.022 0.000 1.070 94 M CA 1.489 56.777 55.300 -0.021 0.000 1.125 94 M CB -0.300 32.280 32.600 -0.033 0.000 1.339 94 M HN 0.253 nan 8.290 nan 0.000 0.409 95 L N 0.205 121.416 121.223 -0.020 0.000 1.990 95 L HA -0.280 4.064 4.340 0.006 0.000 0.213 95 L C 2.422 179.314 176.870 0.037 0.000 1.072 95 L CA 1.828 56.684 54.840 0.027 0.000 0.755 95 L CB -1.036 41.022 42.059 -0.002 0.000 0.889 95 L HN 0.429 nan 8.230 nan 0.000 0.432 96 E N 0.042 120.223 120.200 -0.032 0.000 2.045 96 E HA -0.297 4.057 4.350 0.006 0.000 0.212 96 E C 2.115 178.701 176.600 -0.023 0.000 1.039 96 E CA 1.682 58.060 56.400 -0.036 0.000 0.860 96 E CB -0.414 29.293 29.700 0.011 0.000 0.776 96 E HN 0.549 nan 8.360 nan 0.000 0.467 97 G N 0.170 108.961 108.800 -0.015 0.000 2.442 97 G HA2 -0.258 3.705 3.960 0.006 0.000 0.219 97 G HA3 -0.258 3.705 3.960 0.006 0.000 0.219 97 G C 1.596 176.491 174.900 -0.009 0.000 1.141 97 G CA 1.134 46.217 45.100 -0.028 0.000 0.763 97 G HN 0.430 nan 8.290 nan 0.000 0.554 98 A N 0.491 123.331 122.820 0.033 0.000 1.930 98 A HA 0.074 4.397 4.320 0.006 0.000 0.217 98 A C 2.679 180.419 177.584 0.261 0.000 1.175 98 A CA 2.363 54.450 52.037 0.082 0.000 0.627 98 A CB -0.688 18.277 19.000 -0.058 0.000 0.815 98 A HN 0.900 nan 8.150 nan 0.000 0.443 99 V N -3.031 117.029 119.914 0.244 0.000 2.548 99 V HA -0.083 4.041 4.120 0.006 0.000 0.249 99 V C 2.077 178.137 176.094 -0.058 0.000 1.055 99 V CA 1.354 63.689 62.300 0.059 0.000 1.065 99 V CB -0.853 30.895 31.823 -0.126 0.000 0.681 99 V HN 0.231 nan 8.190 nan 0.000 0.462 100 L N 1.210 122.350 121.223 -0.138 0.000 2.201 100 L HA -0.044 4.300 4.340 0.006 0.000 0.212 100 L C 2.231 178.968 176.870 -0.223 0.000 1.105 100 L CA 1.720 56.339 54.840 -0.369 0.000 0.775 100 L CB -1.428 40.319 42.059 -0.520 0.000 0.913 100 L HN 0.359 nan 8.230 nan 0.000 0.440 101 D N -0.644 119.736 120.400 -0.033 0.000 2.144 101 D HA -0.164 4.479 4.640 0.006 0.000 0.199 101 D C 2.417 178.806 176.300 0.148 0.000 0.984 101 D CA 1.125 55.171 54.000 0.076 0.000 0.834 101 D CB 0.114 40.964 40.800 0.084 0.000 0.955 101 D HN 0.296 nan 8.370 nan 0.000 0.465 102 I N 0.079 120.732 120.570 0.138 0.000 2.233 102 I HA -0.195 3.979 4.170 0.006 0.000 0.243 102 I C 2.435 178.661 176.117 0.182 0.000 1.093 102 I CA 0.611 62.040 61.300 0.215 0.000 1.380 102 I CB 0.031 38.114 38.000 0.139 0.000 1.067 102 I HN -0.118 nan 8.210 nan 0.000 0.413 103 R N 0.212 120.754 120.500 0.069 0.000 2.115 103 R HA -0.183 4.160 4.340 0.006 0.000 0.230 103 R C 2.099 178.517 176.300 0.196 0.000 1.111 103 R CA 1.690 57.838 56.100 0.080 0.000 0.976 103 R CB -0.356 29.953 30.300 0.015 0.000 0.870 103 R HN 0.257 nan 8.270 nan 0.000 0.445 104 Y N -0.815 119.490 120.300 0.008 0.000 2.420 104 Y HA 0.259 4.813 4.550 0.006 0.000 0.292 104 Y C 2.246 178.106 175.900 -0.067 0.000 1.119 104 Y CA 0.667 58.762 58.100 -0.009 0.000 1.229 104 Y CB -0.964 37.507 38.460 0.019 0.000 1.026 104 Y HN 0.226 nan 8.280 nan 0.000 0.554 105 G N -0.134 108.720 108.800 0.090 0.000 2.440 105 G HA2 -0.207 3.756 3.960 0.006 0.000 0.218 105 G HA3 -0.207 3.756 3.960 0.006 0.000 0.218 105 G C 1.836 176.377 174.900 -0.599 0.000 1.154 105 G CA 1.526 46.549 45.100 -0.128 0.000 0.767 105 G HN 0.259 nan 8.290 nan 0.000 0.552 106 V N 0.698 120.263 119.914 -0.583 0.000 2.244 106 V HA -0.165 3.959 4.120 0.006 0.000 0.244 106 V C 3.021 178.958 176.094 -0.261 0.000 1.042 106 V CA 2.195 64.171 62.300 -0.540 0.000 1.006 106 V CB -0.922 30.762 31.823 -0.232 0.000 0.641 106 V HN 0.364 nan 8.190 nan 0.000 0.446 107 S N -0.688 114.947 115.700 -0.107 0.000 2.374 107 S HA -0.243 4.230 4.470 0.006 0.000 0.227 107 S C 2.132 176.727 174.600 -0.008 0.000 1.037 107 S CA 1.733 59.903 58.200 -0.051 0.000 1.024 107 S CB -0.368 62.858 63.200 0.044 0.000 0.861 107 S HN 0.477 nan 8.310 nan 0.000 0.456 108 R N 0.639 121.121 120.500 -0.030 0.000 2.139 108 R HA -0.112 4.231 4.340 0.006 0.000 0.243 108 R C 2.304 178.618 176.300 0.025 0.000 1.145 108 R CA 1.751 57.852 56.100 0.001 0.000 0.976 108 R CB -0.470 29.818 30.300 -0.019 0.000 0.866 108 R HN 0.651 nan 8.270 nan 0.000 0.449 109 I N -4.093 116.460 120.570 -0.028 0.000 3.265 109 I HA 0.240 4.413 4.170 0.006 0.000 0.282 109 I C 2.116 178.317 176.117 0.139 0.000 1.207 109 I CA 0.667 61.998 61.300 0.053 0.000 1.449 109 I CB -0.137 37.869 38.000 0.010 0.000 1.121 109 I HN -0.106 nan 8.210 nan 0.000 0.442 110 A N 1.508 124.283 122.820 -0.076 0.000 1.948 110 A HA -0.208 4.115 4.320 0.006 0.000 0.220 110 A C 1.653 179.019 177.584 -0.364 0.000 1.177 110 A CA 1.711 53.547 52.037 -0.334 0.000 0.636 110 A CB -1.176 17.484 19.000 -0.567 0.000 0.815 110 A HN 0.652 nan 8.150 nan 0.000 0.449 111 Y N -0.057 120.228 120.300 -0.025 0.000 2.495 111 Y HA 0.351 4.904 4.550 0.005 0.000 0.293 111 Y C 1.236 177.149 175.900 0.021 0.000 1.186 111 Y CA -0.098 57.990 58.100 -0.020 0.000 1.266 111 Y CB -0.324 38.114 38.460 -0.038 0.000 1.101 111 Y HN 0.212 nan 8.280 nan 0.000 0.517 112 S N 0.732 116.547 115.700 0.192 0.000 2.651 112 S HA 0.234 4.707 4.470 0.006 0.000 0.291 112 S C 1.168 175.861 174.600 0.155 0.000 1.141 112 S CA -0.823 57.471 58.200 0.157 0.000 1.027 112 S CB 0.931 64.213 63.200 0.137 0.000 1.043 112 S HN 0.509 nan 8.310 nan 0.000 0.530 113 K N 1.286 121.754 120.400 0.113 0.000 2.486 113 K HA 0.114 4.437 4.320 0.006 0.000 0.194 113 K C -0.392 176.272 176.600 0.107 0.000 1.033 113 K CA 0.677 57.027 56.287 0.105 0.000 1.004 113 K CB -0.020 32.524 32.500 0.073 0.000 0.798 113 K HN 0.393 nan 8.250 nan 0.000 0.495 114 D N 0.327 120.789 120.400 0.102 0.000 2.440 114 D HA 0.051 4.694 4.640 0.006 0.000 0.216 114 D C 0.775 177.095 176.300 0.034 0.000 1.150 114 D CA -0.398 53.639 54.000 0.061 0.000 0.832 114 D CB -0.031 40.786 40.800 0.030 0.000 0.992 114 D HN 0.054 nan 8.370 nan 0.000 0.502 115 F N 2.684 122.641 119.950 0.011 0.000 2.054 115 F HA -0.378 4.152 4.527 0.005 0.000 0.294 115 F C 2.086 177.883 175.800 -0.004 0.000 1.126 115 F CA 2.138 60.134 58.000 -0.006 0.000 1.226 115 F CB -0.153 38.851 39.000 0.007 0.000 0.947 115 F HN -0.123 nan 8.300 nan 0.000 0.509 116 E N -0.627 119.309 120.200 -0.440 0.000 2.147 116 E HA -0.229 4.124 4.350 0.006 0.000 0.199 116 E C 2.225 178.620 176.600 -0.342 0.000 1.005 116 E CA 2.525 58.664 56.400 -0.436 0.000 0.810 116 E CB -0.409 29.244 29.700 -0.078 0.000 0.736 116 E HN 0.716 nan 8.360 nan 0.000 0.460 117 T N -1.851 112.573 114.554 -0.216 0.000 2.978 117 T HA 0.024 4.378 4.350 0.006 0.000 0.262 117 T C 1.725 176.328 174.700 -0.162 0.000 1.063 117 T CA 0.187 62.199 62.100 -0.145 0.000 1.140 117 T CB -0.015 68.811 68.868 -0.071 0.000 0.886 117 T HN -0.001 nan 8.240 nan 0.000 0.470 118 L N 1.318 122.421 121.223 -0.199 0.000 2.201 118 L HA 0.095 4.438 4.340 0.006 0.000 0.212 118 L C 2.588 179.339 176.870 -0.198 0.000 1.105 118 L CA 1.495 56.247 54.840 -0.147 0.000 0.775 118 L CB -1.093 40.900 42.059 -0.109 0.000 0.913 118 L HN 0.389 nan 8.230 nan 0.000 0.440 119 K N 0.303 120.439 120.400 -0.440 0.000 1.987 119 K HA -0.187 4.136 4.320 0.006 0.000 0.216 119 K C 2.045 178.565 176.600 -0.133 0.000 1.051 119 K CA 1.955 57.986 56.287 -0.428 0.000 0.942 119 K CB -0.050 31.994 32.500 -0.760 0.000 0.722 119 K HN 0.069 nan 8.250 nan 0.000 0.444 120 V N 1.906 121.735 119.914 -0.142 0.000 2.439 120 V HA -0.283 3.840 4.120 0.006 0.000 0.253 120 V C 1.232 177.306 176.094 -0.033 0.000 1.074 120 V CA 2.349 64.607 62.300 -0.070 0.000 1.076 120 V CB -0.685 31.099 31.823 -0.065 0.000 0.664 120 V HN 0.434 nan 8.190 nan 0.000 0.461 121 D N -1.414 118.978 120.400 -0.014 0.000 2.347 121 D HA -0.012 4.632 4.640 0.006 0.000 0.213 121 D C 1.580 177.919 176.300 0.064 0.000 0.985 121 D CA 0.394 54.403 54.000 0.016 0.000 0.879 121 D CB -0.058 40.754 40.800 0.021 0.000 0.919 121 D HN 0.511 nan 8.370 nan 0.000 0.526 122 F N 0.648 120.556 119.950 -0.070 0.000 2.220 122 F HA 0.063 4.594 4.527 0.005 0.000 0.290 122 F C 1.451 177.229 175.800 -0.036 0.000 1.080 122 F CA 0.604 58.574 58.000 -0.050 0.000 1.318 122 F CB -0.154 38.807 39.000 -0.064 0.000 1.063 122 F HN -0.194 nan 8.300 nan 0.000 0.498 123 L N 0.380 121.467 121.223 -0.228 0.000 2.353 123 L HA -0.137 4.206 4.340 0.006 0.000 0.220 123 L C 2.397 179.147 176.870 -0.200 0.000 1.133 123 L CA 1.347 56.027 54.840 -0.267 0.000 0.798 123 L CB -1.574 40.437 42.059 -0.080 0.000 0.922 123 L HN 0.122 nan 8.230 nan 0.000 0.445 124 S N -0.240 115.374 115.700 -0.143 0.000 2.357 124 S HA -0.143 4.330 4.470 0.006 0.000 0.221 124 S C 1.811 176.344 174.600 -0.111 0.000 1.031 124 S CA 1.265 59.410 58.200 -0.092 0.000 0.982 124 S CB -0.055 63.114 63.200 -0.051 0.000 0.853 124 S HN 0.525 nan 8.310 nan 0.000 0.458 125 K N 1.414 121.725 120.400 -0.148 0.000 2.305 125 K HA 0.237 4.560 4.320 0.006 0.000 0.199 125 K C 1.879 178.363 176.600 -0.194 0.000 1.047 125 K CA 0.205 56.416 56.287 -0.127 0.000 0.976 125 K CB -0.252 32.204 32.500 -0.073 0.000 0.765 125 K HN 0.161 nan 8.250 nan 0.000 0.474 126 L N 1.607 122.609 121.223 -0.369 0.000 1.997 126 L HA -0.187 4.156 4.340 0.006 0.000 0.216 126 L C -0.724 176.025 176.870 -0.202 0.000 1.074 126 L CA 2.055 56.655 54.840 -0.399 0.000 0.763 126 L CB -0.964 40.759 42.059 -0.560 0.000 0.890 126 L HN 0.120 nan 8.230 nan 0.000 0.434 127 P HA -0.222 nan 4.420 nan 0.000 0.216 127 P C 1.368 178.680 177.300 0.020 0.000 1.157 127 P CA 1.503 64.628 63.100 0.042 0.000 0.880 127 P CB -0.071 31.700 31.700 0.117 0.000 0.791 128 E N -0.925 119.266 120.200 -0.014 0.000 2.070 128 E HA -0.204 4.150 4.350 0.006 0.000 0.197 128 E C 1.932 178.500 176.600 -0.054 0.000 1.004 128 E CA 1.603 57.992 56.400 -0.019 0.000 0.805 128 E CB -0.532 29.148 29.700 -0.034 0.000 0.744 128 E HN 0.338 nan 8.360 nan 0.000 0.451 129 M N -0.280 119.274 119.600 -0.077 0.000 2.160 129 M HA -0.122 4.362 4.480 0.006 0.000 0.264 129 M C 2.332 178.597 176.300 -0.058 0.000 1.073 129 M CA 0.642 55.903 55.300 -0.065 0.000 1.142 129 M CB -0.328 32.265 32.600 -0.012 0.000 1.358 129 M HN 0.035 nan 8.290 nan 0.000 0.422 130 L N 1.232 122.360 121.223 -0.158 0.000 1.991 130 L HA -0.272 4.071 4.340 0.006 0.000 0.221 130 L C 2.512 179.156 176.870 -0.377 0.000 1.079 130 L CA 1.991 56.604 54.840 -0.377 0.000 0.778 130 L CB -1.094 40.455 42.059 -0.851 0.000 0.893 130 L HN 0.323 nan 8.230 nan 0.000 0.437 131 K N -0.985 119.258 120.400 -0.262 0.000 2.059 131 K HA -0.269 4.054 4.320 0.006 0.000 0.212 131 K C 2.097 178.681 176.600 -0.027 0.000 1.050 131 K CA 2.237 58.562 56.287 0.064 0.000 0.927 131 K CB -0.205 32.397 32.500 0.170 0.000 0.714 131 K HN 0.269 nan 8.250 nan 0.000 0.447 132 M N -0.401 119.118 119.600 -0.134 0.000 2.106 132 M HA -0.207 4.276 4.480 0.006 0.000 0.259 132 M C 2.063 178.180 176.300 -0.305 0.000 1.068 132 M CA 1.773 56.922 55.300 -0.252 0.000 1.100 132 M CB -0.467 31.883 32.600 -0.418 0.000 1.351 132 M HN 0.096 nan 8.290 nan 0.000 0.404 133 F N 0.347 120.204 119.950 -0.154 0.000 2.186 133 F HA -0.165 4.366 4.527 0.005 0.000 0.299 133 F C 2.530 178.236 175.800 -0.157 0.000 1.090 133 F CA 1.680 59.566 58.000 -0.191 0.000 1.307 133 F CB -0.659 38.185 39.000 -0.260 0.000 1.019 133 F HN 0.161 nan 8.300 nan 0.000 0.489 134 E N 0.533 120.764 120.200 0.052 0.000 2.051 134 E HA -0.189 4.165 4.350 0.006 0.000 0.192 134 E C 1.786 178.411 176.600 0.041 0.000 0.991 134 E CA 1.842 58.296 56.400 0.090 0.000 0.799 134 E CB -0.232 29.626 29.700 0.264 0.000 0.748 134 E HN 0.248 nan 8.360 nan 0.000 0.449 135 D N -0.316 120.097 120.400 0.022 0.000 2.144 135 D HA -0.158 4.486 4.640 0.006 0.000 0.200 135 D C 2.010 178.303 176.300 -0.012 0.000 0.978 135 D CA 0.969 54.969 54.000 0.001 0.000 0.833 135 D CB -0.269 40.529 40.800 -0.004 0.000 0.961 135 D HN 0.060 nan 8.370 nan 0.000 0.470 136 R N 0.863 121.341 120.500 -0.036 0.000 2.152 136 R HA -0.023 4.320 4.340 0.006 0.000 0.232 136 R C 1.784 178.080 176.300 -0.007 0.000 1.117 136 R CA 0.771 56.851 56.100 -0.032 0.000 0.981 136 R CB -0.462 29.796 30.300 -0.070 0.000 0.870 136 R HN 0.181 nan 8.270 nan 0.000 0.451 137 L N -0.443 120.768 121.223 -0.019 0.000 2.628 137 L HA 0.096 4.440 4.340 0.006 0.000 0.229 137 L C 1.745 178.566 176.870 -0.082 0.000 1.137 137 L CA -0.215 54.610 54.840 -0.025 0.000 0.909 137 L CB 0.072 42.120 42.059 -0.018 0.000 1.137 137 L HN 0.337 nan 8.230 nan 0.000 0.470 138 C N 0.050 119.249 119.300 -0.169 0.000 2.419 138 C HA -0.147 4.316 4.460 0.006 0.000 0.283 138 C C 1.942 176.481 174.990 -0.751 0.000 1.373 138 C CA 0.833 59.577 59.018 -0.456 0.000 1.781 138 C CB -0.766 26.629 27.740 -0.574 0.000 1.886 138 C HN 0.570 nan 8.230 nan 0.000 0.520 139 H N -1.000 118.067 119.070 -0.004 0.000 3.182 139 H HA 0.289 4.848 4.556 0.006 0.000 0.254 139 H C -0.513 174.802 175.328 -0.020 0.000 1.197 139 H CA -0.055 55.985 56.048 -0.013 0.000 1.061 139 H CB 0.038 29.790 29.762 -0.016 0.000 1.722 139 H HN 0.522 nan 8.280 nan 0.000 0.662 140 K N 0.983 121.412 120.400 0.048 0.000 2.578 140 K HA 0.261 4.585 4.320 0.006 0.000 0.250 140 K C 0.534 177.135 176.600 0.000 0.000 0.955 140 K CA -0.276 56.024 56.287 0.022 0.000 0.825 140 K CB 2.527 35.049 32.500 0.037 0.000 1.151 140 K HN -0.181 nan 8.250 nan 0.000 0.432 141 T N 1.486 115.992 114.554 -0.081 0.000 2.531 141 T HA -0.218 4.136 4.350 0.006 0.000 0.261 141 T C 0.710 175.416 174.700 0.010 0.000 1.141 141 T CA 1.728 63.724 62.100 -0.174 0.000 1.176 141 T CB -0.273 68.298 68.868 -0.496 0.000 0.863 141 T HN 0.338 nan 8.240 nan 0.000 0.424 142 Y N -0.409 119.923 120.300 0.054 0.000 2.496 142 Y HA 0.413 4.967 4.550 0.006 0.000 0.325 142 Y C 1.102 177.017 175.900 0.024 0.000 1.271 142 Y CA -2.181 55.969 58.100 0.084 0.000 1.368 142 Y CB -0.246 38.223 38.460 0.015 0.000 1.415 142 Y HN -0.138 nan 8.280 nan 0.000 0.527 143 L N 1.152 122.481 121.223 0.176 0.000 2.127 143 L HA -0.188 4.156 4.340 0.006 0.000 0.211 143 L C 0.867 177.759 176.870 0.037 0.000 1.089 143 L CA 1.780 56.629 54.840 0.016 0.000 0.757 143 L CB -0.935 41.081 42.059 -0.070 0.000 0.899 143 L HN 0.629 nan 8.230 nan 0.000 0.434 144 N N -0.433 118.307 118.700 0.066 0.000 2.699 144 N HA 0.384 5.127 4.740 0.006 0.000 0.317 144 N C 0.485 176.035 175.510 0.065 0.000 1.661 144 N CA 0.578 53.659 53.050 0.051 0.000 0.979 144 N CB 0.140 38.652 38.487 0.042 0.000 1.329 144 N HN 0.345 nan 8.380 nan 0.000 0.497 145 G N 0.791 109.624 108.800 0.055 0.000 2.742 145 G HA2 -0.305 3.658 3.960 0.006 0.000 0.255 145 G HA3 -0.305 3.658 3.960 0.006 0.000 0.255 145 G C 0.287 175.165 174.900 -0.037 0.000 1.322 145 G CA 0.343 45.449 45.100 0.011 0.000 0.967 145 G HN 0.385 nan 8.290 nan 0.000 0.556 146 D N 0.415 120.760 120.400 -0.093 0.000 2.369 146 D HA 0.144 4.788 4.640 0.006 0.000 0.231 146 D C 0.599 176.865 176.300 -0.056 0.000 0.967 146 D CA 0.656 54.527 54.000 -0.215 0.000 0.905 146 D CB -0.168 40.432 40.800 -0.334 0.000 1.044 146 D HN 0.442 nan 8.370 nan 0.000 0.487 147 H N 1.295 120.440 119.070 0.125 0.000 2.742 147 H HA 0.195 4.754 4.556 0.006 0.000 0.302 147 H C 0.212 175.668 175.328 0.213 0.000 1.069 147 H CA -0.541 55.624 56.048 0.195 0.000 1.446 147 H CB 0.651 30.492 29.762 0.131 0.000 1.462 147 H HN -0.220 nan 8.280 nan 0.000 0.499 148 V N 4.538 124.657 119.914 0.341 0.000 2.752 148 V HA -0.067 4.056 4.120 0.006 0.000 0.306 148 V C 0.898 176.944 176.094 -0.080 0.000 1.099 148 V CA 0.904 63.111 62.300 -0.155 0.000 1.240 148 V CB 0.338 31.782 31.823 -0.632 0.000 0.887 148 V HN 1.000 nan 8.190 nan 0.000 0.499 149 T N 1.431 115.882 114.554 -0.171 0.000 2.906 149 T HA 0.390 4.743 4.350 0.006 0.000 0.295 149 T C 1.026 175.675 174.700 -0.085 0.000 1.075 149 T CA -0.131 61.944 62.100 -0.042 0.000 1.005 149 T CB 1.424 70.273 68.868 -0.031 0.000 1.136 149 T HN 0.806 nan 8.240 nan 0.000 0.498 150 H N -0.358 118.735 119.070 0.038 0.000 2.431 150 H HA -0.027 4.532 4.556 0.006 0.000 0.297 150 H C -1.505 173.854 175.328 0.051 0.000 1.115 150 H CA 1.707 57.826 56.048 0.118 0.000 1.277 150 H CB -2.247 27.559 29.762 0.075 0.000 1.372 150 H HN 0.424 nan 8.280 nan 0.000 0.516 151 P HA -0.024 nan 4.420 nan 0.000 0.229 151 P C 1.267 178.450 177.300 -0.194 0.000 1.160 151 P CA 1.048 63.970 63.100 -0.297 0.000 0.777 151 P CB 0.085 31.590 31.700 -0.325 0.000 0.814 152 D N -1.186 119.052 120.400 -0.270 0.000 2.178 152 D HA -0.105 4.538 4.640 0.006 0.000 0.201 152 D C 1.369 177.524 176.300 -0.242 0.000 0.980 152 D CA 1.172 55.019 54.000 -0.255 0.000 0.842 152 D CB -0.296 40.140 40.800 -0.607 0.000 0.948 152 D HN 0.193 nan 8.370 nan 0.000 0.472 153 F N 0.174 120.099 119.950 -0.042 0.000 2.416 153 F HA 0.124 4.654 4.527 0.005 0.000 0.296 153 F C 2.441 178.272 175.800 0.051 0.000 1.099 153 F CA 0.345 58.335 58.000 -0.016 0.000 1.427 153 F CB -0.412 38.535 39.000 -0.088 0.000 1.079 153 F HN -0.134 nan 8.300 nan 0.000 0.536 154 M N -0.734 118.943 119.600 0.129 0.000 2.064 154 M HA -0.155 4.328 4.480 0.006 0.000 0.260 154 M C 2.292 178.586 176.300 -0.009 0.000 1.073 154 M CA 1.372 56.698 55.300 0.043 0.000 1.124 154 M CB -0.652 31.930 32.600 -0.029 0.000 1.326 154 M HN 0.188 nan 8.290 nan 0.000 0.410 155 L N -0.098 121.070 121.223 -0.093 0.000 2.013 155 L HA -0.248 4.095 4.340 0.006 0.000 0.212 155 L C 2.337 179.235 176.870 0.047 0.000 1.073 155 L CA 2.017 56.733 54.840 -0.206 0.000 0.753 155 L CB -1.160 40.648 42.059 -0.419 0.000 0.890 155 L HN 0.285 nan 8.230 nan 0.000 0.432 156 Y N 0.719 121.086 120.300 0.112 0.000 2.053 156 Y HA -0.370 4.184 4.550 0.006 0.000 0.277 156 Y C 2.521 178.474 175.900 0.088 0.000 1.159 156 Y CA 2.379 60.554 58.100 0.125 0.000 1.125 156 Y CB -0.844 37.655 38.460 0.065 0.000 0.969 156 Y HN 0.533 nan 8.280 nan 0.000 0.492 157 D N -0.325 120.170 120.400 0.158 0.000 2.133 157 D HA -0.266 4.377 4.640 0.006 0.000 0.192 157 D C 2.163 178.448 176.300 -0.025 0.000 1.001 157 D CA 1.932 55.966 54.000 0.057 0.000 0.844 157 D CB -0.486 40.389 40.800 0.125 0.000 0.944 157 D HN 0.477 nan 8.370 nan 0.000 0.447 158 A N -0.185 122.617 122.820 -0.030 0.000 1.933 158 A HA -0.099 4.224 4.320 0.006 0.000 0.218 158 A C 2.407 179.972 177.584 -0.031 0.000 1.175 158 A CA 1.300 53.318 52.037 -0.031 0.000 0.628 158 A CB -0.798 18.149 19.000 -0.088 0.000 0.814 158 A HN 0.394 nan 8.150 nan 0.000 0.444 159 L N -0.738 120.435 121.223 -0.085 0.000 2.093 159 L HA -0.158 4.185 4.340 0.006 0.000 0.208 159 L C 2.362 179.216 176.870 -0.027 0.000 1.085 159 L CA 1.526 56.330 54.840 -0.059 0.000 0.755 159 L CB -0.634 41.388 42.059 -0.062 0.000 0.904 159 L HN 0.411 nan 8.230 nan 0.000 0.435 160 D N 0.144 120.473 120.400 -0.119 0.000 2.123 160 D HA -0.171 4.473 4.640 0.006 0.000 0.196 160 D C 2.049 178.501 176.300 0.254 0.000 0.992 160 D CA 1.362 55.364 54.000 0.005 0.000 0.833 160 D CB 0.133 40.874 40.800 -0.098 0.000 0.954 160 D HN 0.051 nan 8.370 nan 0.000 0.455 161 V N 0.429 120.440 119.914 0.163 0.000 2.323 161 V HA -0.198 3.925 4.120 0.006 0.000 0.244 161 V C 2.750 179.065 176.094 0.368 0.000 1.041 161 V CA 1.644 64.079 62.300 0.225 0.000 1.025 161 V CB -0.789 31.112 31.823 0.131 0.000 0.656 161 V HN 0.348 nan 8.190 nan 0.000 0.451 162 V N -1.975 118.095 119.914 0.259 0.000 2.594 162 V HA -0.156 3.968 4.120 0.006 0.000 0.253 162 V C 2.290 178.537 176.094 0.256 0.000 1.069 162 V CA 1.521 63.976 62.300 0.259 0.000 1.082 162 V CB -0.895 31.034 31.823 0.177 0.000 0.680 162 V HN 0.375 nan 8.190 nan 0.000 0.469 163 L N -0.681 120.683 121.223 0.234 0.000 2.201 163 L HA 0.049 4.392 4.340 0.006 0.000 0.212 163 L C 2.420 179.416 176.870 0.210 0.000 1.105 163 L CA 1.705 56.644 54.840 0.165 0.000 0.775 163 L CB -1.128 40.971 42.059 0.068 0.000 0.913 163 L HN 0.352 nan 8.230 nan 0.000 0.440 164 Y N -2.206 118.228 120.300 0.223 0.000 2.395 164 Y HA -0.153 4.400 4.550 0.005 0.000 0.293 164 Y C 2.521 178.650 175.900 0.381 0.000 1.123 164 Y CA 0.738 58.995 58.100 0.262 0.000 1.227 164 Y CB -0.121 38.494 38.460 0.259 0.000 1.012 164 Y HN 0.124 nan 8.280 nan 0.000 0.552 165 M N -0.273 119.693 119.600 0.609 0.000 2.156 165 M HA -0.096 4.387 4.480 0.006 0.000 0.264 165 M C -0.413 176.058 176.300 0.284 0.000 1.067 165 M CA 1.646 57.228 55.300 0.470 0.000 1.131 165 M CB 0.495 33.216 32.600 0.201 0.000 1.368 165 M HN 0.085 nan 8.290 nan 0.000 0.416 166 D N -0.998 119.530 120.400 0.213 0.000 2.318 166 D HA 0.236 4.880 4.640 0.006 0.000 0.233 166 D C -2.371 173.994 176.300 0.109 0.000 1.348 166 D CA -1.586 52.497 54.000 0.138 0.000 0.983 166 D CB 1.106 41.968 40.800 0.104 0.000 1.416 166 D HN -0.079 nan 8.370 nan 0.000 0.558 167 P HA -0.109 nan 4.420 nan 0.000 0.220 167 P C 1.178 178.506 177.300 0.047 0.000 1.144 167 P CA 1.272 64.400 63.100 0.047 0.000 0.800 167 P CB 0.091 31.806 31.700 0.025 0.000 0.772 168 M N -1.887 117.746 119.600 0.056 0.000 2.492 168 M HA 0.047 4.530 4.480 0.006 0.000 0.255 168 M C 1.970 178.317 176.300 0.078 0.000 1.139 168 M CA 0.434 55.767 55.300 0.054 0.000 1.096 168 M CB -0.675 31.950 32.600 0.041 0.000 1.360 168 M HN 0.064 nan 8.290 nan 0.000 0.480 169 C N 0.593 119.946 119.300 0.089 0.000 2.393 169 C HA -0.083 4.380 4.460 0.006 0.000 0.292 169 C C 1.825 176.938 174.990 0.205 0.000 1.347 169 C CA 0.325 59.415 59.018 0.119 0.000 1.810 169 C CB -1.678 26.109 27.740 0.078 0.000 1.899 169 C HN 0.576 nan 8.230 nan 0.000 0.532 170 L N 0.519 121.845 121.223 0.172 0.000 2.667 170 L HA 0.260 4.604 4.340 0.006 0.000 0.232 170 L C -0.162 176.825 176.870 0.195 0.000 1.138 170 L CA -0.036 54.959 54.840 0.260 0.000 0.921 170 L CB -0.548 41.615 42.059 0.174 0.000 1.180 170 L HN 0.215 nan 8.230 nan 0.000 0.487 171 D N 1.028 121.492 120.400 0.106 0.000 2.350 171 D HA 0.389 5.033 4.640 0.006 0.000 0.249 171 D C 1.066 177.338 176.300 -0.047 0.000 1.119 171 D CA 0.792 54.807 54.000 0.025 0.000 0.886 171 D CB 1.671 42.475 40.800 0.007 0.000 1.195 171 D HN 0.155 nan 8.370 nan 0.000 0.437 172 A N 1.679 124.405 122.820 -0.157 0.000 3.686 172 A HA -0.203 4.121 4.320 0.006 0.000 0.220 172 A C 0.268 177.367 177.584 -0.808 0.000 1.167 172 A CA 0.027 51.800 52.037 -0.441 0.000 1.575 172 A CB -2.053 16.630 19.000 -0.528 0.000 0.948 172 A HN 0.345 nan 8.150 nan 0.000 0.820 173 F N -0.012 119.941 119.950 0.005 0.000 2.566 173 F HA 0.327 4.857 4.527 0.005 0.000 0.347 173 F C -0.951 174.860 175.800 0.019 0.000 1.515 173 F CA -1.007 56.998 58.000 0.010 0.000 1.103 173 F CB 1.087 40.096 39.000 0.014 0.000 1.385 173 F HN 0.047 nan 8.300 nan 0.000 0.560 174 P HA -0.264 nan 4.420 nan 0.000 0.217 174 P C 1.530 178.893 177.300 0.104 0.000 1.151 174 P CA 1.583 64.729 63.100 0.077 0.000 0.849 174 P CB 0.545 32.260 31.700 0.025 0.000 0.787 175 K N -1.049 119.421 120.400 0.116 0.000 2.097 175 K HA -0.063 4.260 4.320 0.006 0.000 0.205 175 K C 2.131 178.822 176.600 0.153 0.000 1.050 175 K CA 0.825 57.177 56.287 0.109 0.000 0.938 175 K CB -0.814 31.737 32.500 0.085 0.000 0.718 175 K HN 0.013 nan 8.250 nan 0.000 0.442 176 L N -0.369 120.960 121.223 0.177 0.000 2.179 176 L HA -0.035 4.308 4.340 0.006 0.000 0.208 176 L C 1.765 178.763 176.870 0.213 0.000 1.096 176 L CA 1.107 56.048 54.840 0.168 0.000 0.779 176 L CB -0.195 41.926 42.059 0.103 0.000 0.922 176 L HN -0.065 nan 8.230 nan 0.000 0.443 177 V N -1.637 118.383 119.914 0.176 0.000 2.626 177 V HA -0.294 3.830 4.120 0.006 0.000 0.252 177 V C 2.344 178.517 176.094 0.133 0.000 1.067 177 V CA 1.616 64.000 62.300 0.140 0.000 1.081 177 V CB -0.517 31.371 31.823 0.110 0.000 0.686 177 V HN 0.544 nan 8.190 nan 0.000 0.468 178 C N -0.956 118.430 119.300 0.144 0.000 2.485 178 C HA 0.036 4.500 4.460 0.006 0.000 0.277 178 C C 2.450 177.533 174.990 0.156 0.000 1.376 178 C CA 0.056 59.147 59.018 0.121 0.000 1.759 178 C CB -1.088 26.713 27.740 0.102 0.000 1.970 178 C HN 0.663 nan 8.230 nan 0.000 0.509 179 F N 2.523 122.511 119.950 0.063 0.000 2.146 179 F HA -0.083 4.447 4.527 0.005 0.000 0.298 179 F C 2.362 178.215 175.800 0.088 0.000 1.096 179 F CA 1.839 59.882 58.000 0.071 0.000 1.275 179 F CB -0.323 38.706 39.000 0.049 0.000 1.008 179 F HN 0.055 nan 8.300 nan 0.000 0.480 180 K N 0.355 120.822 120.400 0.112 0.000 2.211 180 K HA -0.184 4.139 4.320 0.006 0.000 0.203 180 K C 2.107 178.747 176.600 0.066 0.000 1.050 180 K CA 1.279 57.619 56.287 0.089 0.000 0.945 180 K CB -0.036 32.549 32.500 0.141 0.000 0.732 180 K HN 0.255 nan 8.250 nan 0.000 0.451 181 K N 0.210 120.628 120.400 0.030 0.000 2.044 181 K HA -0.061 4.262 4.320 0.006 0.000 0.204 181 K C 2.162 178.742 176.600 -0.034 0.000 1.045 181 K CA 0.806 57.107 56.287 0.024 0.000 0.951 181 K CB -0.025 32.498 32.500 0.037 0.000 0.738 181 K HN 0.007 nan 8.250 nan 0.000 0.443 182 R N 0.949 121.414 120.500 -0.058 0.000 2.148 182 R HA -0.195 4.148 4.340 0.006 0.000 0.230 182 R C 2.014 178.218 176.300 -0.160 0.000 1.120 182 R CA 2.241 58.302 56.100 -0.065 0.000 0.902 182 R CB -0.541 29.751 30.300 -0.013 0.000 0.839 182 R HN 0.111 nan 8.270 nan 0.000 0.431 183 I N 1.487 121.824 120.570 -0.389 0.000 2.191 183 I HA -0.366 3.807 4.170 0.006 0.000 0.248 183 I C 2.188 178.107 176.117 -0.329 0.000 1.061 183 I CA 1.860 62.863 61.300 -0.495 0.000 1.329 183 I CB -1.370 36.171 38.000 -0.766 0.000 1.024 183 I HN 0.453 nan 8.210 nan 0.000 0.423 184 E N 0.566 120.632 120.200 -0.223 0.000 2.085 184 E HA -0.175 4.179 4.350 0.006 0.000 0.194 184 E C 2.056 178.613 176.600 -0.071 0.000 0.994 184 E CA 1.426 57.754 56.400 -0.120 0.000 0.801 184 E CB -0.195 29.509 29.700 0.007 0.000 0.743 184 E HN 0.550 nan 8.360 nan 0.000 0.453 185 A N 0.967 123.759 122.820 -0.048 0.000 2.255 185 A HA 0.017 4.340 4.320 0.006 0.000 0.206 185 A C 0.907 178.492 177.584 0.001 0.000 1.193 185 A CA 0.107 52.136 52.037 -0.014 0.000 0.794 185 A CB -0.490 18.509 19.000 -0.001 0.000 0.794 185 A HN 0.089 nan 8.150 nan 0.000 0.481 186 I N 0.780 121.344 120.570 -0.010 0.000 2.363 186 I HA 0.109 4.282 4.170 0.006 0.000 0.292 186 I C -1.409 174.735 176.117 0.044 0.000 1.075 186 I CA -1.819 59.504 61.300 0.038 0.000 1.333 186 I CB 1.055 39.079 38.000 0.040 0.000 1.415 186 I HN 0.064 nan 8.210 nan 0.000 0.502 187 P HA -0.317 nan 4.420 nan 0.000 0.229 187 P C 1.224 178.547 177.300 0.038 0.000 1.147 187 P CA 1.687 64.810 63.100 0.038 0.000 0.949 187 P CB 0.143 31.866 31.700 0.038 0.000 0.786 188 Q N -1.541 118.290 119.800 0.051 0.000 2.020 188 Q HA -0.108 4.235 4.340 0.006 0.000 0.202 188 Q C 2.150 178.180 176.000 0.049 0.000 0.982 188 Q CA 1.314 57.142 55.803 0.042 0.000 0.838 188 Q CB -0.895 27.863 28.738 0.033 0.000 0.899 188 Q HN 0.234 nan 8.270 nan 0.000 0.423 189 I N 0.733 121.325 120.570 0.036 0.000 2.439 189 I HA -0.187 3.987 4.170 0.006 0.000 0.251 189 I C 1.775 177.894 176.117 0.004 0.000 1.139 189 I CA 1.233 62.531 61.300 -0.003 0.000 1.438 189 I CB -1.209 36.742 38.000 -0.081 0.000 1.085 189 I HN 0.275 nan 8.210 nan 0.000 0.427 190 D N 1.357 121.757 120.400 0.000 0.000 2.106 190 D HA -0.275 4.368 4.640 0.006 0.000 0.191 190 D C 2.152 178.454 176.300 0.003 0.000 0.997 190 D CA 1.715 55.711 54.000 -0.007 0.000 0.834 190 D CB 0.098 40.900 40.800 0.003 0.000 0.956 190 D HN -0.030 nan 8.370 nan 0.000 0.448 191 K N -0.599 119.820 120.400 0.030 0.000 2.009 191 K HA -0.205 4.118 4.320 0.006 0.000 0.210 191 K C 2.240 178.869 176.600 0.048 0.000 1.049 191 K CA 1.499 57.809 56.287 0.038 0.000 0.929 191 K CB -1.340 31.191 32.500 0.051 0.000 0.714 191 K HN 0.349 nan 8.250 nan 0.000 0.440 192 Y N 0.964 121.239 120.300 -0.042 0.000 2.151 192 Y HA -0.190 4.363 4.550 0.005 0.000 0.284 192 Y C 1.642 177.485 175.900 -0.095 0.000 1.166 192 Y CA 2.057 60.137 58.100 -0.033 0.000 1.163 192 Y CB -0.235 38.201 38.460 -0.039 0.000 0.974 192 Y HN 0.073 nan 8.280 nan 0.000 0.511 193 L N -0.148 120.948 121.223 -0.211 0.000 2.265 193 L HA -0.187 4.156 4.340 0.006 0.000 0.215 193 L C 1.732 178.418 176.870 -0.306 0.000 1.117 193 L CA 1.578 56.082 54.840 -0.561 0.000 0.782 193 L CB -0.365 41.455 42.059 -0.399 0.000 0.914 193 L HN 0.121 nan 8.230 nan 0.000 0.441 194 K N -0.620 119.703 120.400 -0.129 0.000 2.358 194 K HA 0.113 4.437 4.320 0.006 0.000 0.197 194 K C 0.852 177.439 176.600 -0.022 0.000 1.025 194 K CA -0.087 56.180 56.287 -0.033 0.000 1.104 194 K CB 0.457 32.949 32.500 -0.014 0.000 0.855 194 K HN 0.245 nan 8.250 nan 0.000 0.531 195 S N 0.063 115.718 115.700 -0.074 0.000 2.645 195 S HA 0.055 4.528 4.470 0.006 0.000 0.266 195 S C 1.486 176.062 174.600 -0.039 0.000 1.258 195 S CA -0.221 57.946 58.200 -0.056 0.000 0.990 195 S CB 1.574 64.728 63.200 -0.078 0.000 0.967 195 S HN 0.184 nan 8.310 nan 0.000 0.556 196 S N 1.000 116.688 115.700 -0.020 0.000 2.402 196 S HA -0.093 4.381 4.470 0.006 0.000 0.229 196 S C 1.463 176.052 174.600 -0.019 0.000 1.021 196 S CA 0.669 58.865 58.200 -0.007 0.000 0.974 196 S CB -0.693 62.508 63.200 0.000 0.000 0.800 196 S HN 0.758 nan 8.310 nan 0.000 0.484 197 K N 0.002 120.381 120.400 -0.035 0.000 2.360 197 K HA -0.035 4.289 4.320 0.006 0.000 0.201 197 K C 0.216 176.770 176.600 -0.077 0.000 1.046 197 K CA 0.425 56.709 56.287 -0.006 0.000 0.945 197 K CB -0.277 32.279 32.500 0.094 0.000 0.750 197 K HN 0.554 nan 8.250 nan 0.000 0.464 198 Y N 1.707 121.757 120.300 -0.416 0.000 2.442 198 Y HA 0.102 4.656 4.550 0.006 0.000 0.330 198 Y C -0.018 175.831 175.900 -0.086 0.000 1.129 198 Y CA -0.859 56.983 58.100 -0.430 0.000 1.365 198 Y CB 0.303 38.483 38.460 -0.467 0.000 1.233 198 Y HN -0.106 nan 8.280 nan 0.000 0.529 199 I N 7.271 127.585 120.570 -0.427 0.000 2.371 199 I HA 0.291 4.464 4.170 0.006 0.000 0.282 199 I C 0.683 176.369 176.117 -0.719 0.000 1.031 199 I CA -0.367 60.680 61.300 -0.422 0.000 1.180 199 I CB 1.220 39.170 38.000 -0.084 0.000 1.336 199 I HN 0.834 nan 8.210 nan 0.000 0.467 200 A N 7.395 129.719 122.820 -0.827 0.000 2.123 200 A HA 0.047 4.371 4.320 0.006 0.000 0.214 200 A C 0.368 177.970 177.584 0.029 0.000 1.152 200 A CA 0.546 52.310 52.037 -0.456 0.000 0.728 200 A CB 0.321 19.178 19.000 -0.238 0.000 0.814 200 A HN 0.791 nan 8.150 nan 0.000 0.464 201 W N -0.179 120.981 121.300 -0.233 0.000 3.319 201 W HA 0.312 4.974 4.660 0.005 0.000 0.300 201 W C -3.256 173.166 176.519 -0.161 0.000 1.244 201 W CA -1.215 56.005 57.345 -0.208 0.000 1.193 201 W CB 0.722 30.090 29.460 -0.153 0.000 1.359 201 W HN -0.093 nan 8.180 nan 0.000 0.568 202 P HA 0.133 nan 4.420 nan 0.000 0.274 202 P C 0.501 177.144 177.300 -1.095 0.000 1.246 202 P CA -0.194 61.993 63.100 -1.521 0.000 0.795 202 P CB 1.451 32.481 31.700 -1.117 0.000 1.006 203 L N -0.806 119.613 121.223 -1.339 0.000 2.127 203 L HA 0.054 4.397 4.340 0.006 0.000 0.203 203 L C 1.587 178.110 176.870 -0.579 0.000 1.080 203 L CA 1.777 56.112 54.840 -0.842 0.000 0.768 203 L CB -1.225 40.274 42.059 -0.934 0.000 0.924 203 L HN 0.400 nan 8.230 nan 0.000 0.444 204 Q N -1.179 118.224 119.800 -0.662 0.000 2.712 204 Q HA 0.483 4.827 4.340 0.006 0.000 0.267 204 Q C 0.073 175.781 176.000 -0.486 0.000 1.062 204 Q CA -0.562 54.970 55.803 -0.450 0.000 0.888 204 Q CB 0.151 28.548 28.738 -0.568 0.000 1.374 204 Q HN 0.139 nan 8.270 nan 0.000 0.498 205 G N -0.060 108.603 108.800 -0.228 0.000 2.491 205 G HA2 -0.013 3.950 3.960 0.006 0.000 0.238 205 G HA3 -0.013 3.950 3.960 0.006 0.000 0.238 205 G C 0.452 175.175 174.900 -0.295 0.000 1.277 205 G CA -0.377 44.493 45.100 -0.384 0.000 0.851 205 G HN 0.557 nan 8.290 nan 0.000 0.573 206 W N 0.425 121.606 121.300 -0.199 0.000 2.321 206 W HA -0.219 4.444 4.660 0.005 0.000 0.306 206 W C 2.646 179.108 176.519 -0.094 0.000 1.217 206 W CA 1.462 58.717 57.345 -0.150 0.000 1.257 206 W CB -0.457 28.925 29.460 -0.130 0.000 1.145 206 W HN 0.739 nan 8.180 nan 0.000 0.509 207 Q N 0.950 120.855 119.800 0.176 0.000 2.297 207 Q HA -0.081 4.263 4.340 0.006 0.000 0.208 207 Q C 1.134 177.199 176.000 0.107 0.000 0.981 207 Q CA 1.468 57.339 55.803 0.113 0.000 0.876 207 Q CB -1.632 27.148 28.738 0.069 0.000 0.921 207 Q HN 0.079 nan 8.270 nan 0.000 0.446 208 A N 1.675 124.553 122.820 0.097 0.000 2.567 208 A HA 0.093 4.417 4.320 0.006 0.000 0.240 208 A C 1.097 178.596 177.584 -0.142 0.000 1.053 208 A CA 0.577 52.572 52.037 -0.069 0.000 0.755 208 A CB 0.145 18.856 19.000 -0.482 0.000 0.978 208 A HN 0.355 nan 8.150 nan 0.000 0.507 209 T N 2.079 116.548 114.554 -0.141 0.000 2.652 209 T HA -0.073 4.281 4.350 0.006 0.000 0.267 209 T C 0.496 175.037 174.700 -0.265 0.000 1.039 209 T CA 1.810 63.829 62.100 -0.134 0.000 1.153 209 T CB -0.277 68.541 68.868 -0.083 0.000 0.863 209 T HN 0.553 nan 8.240 nan 0.000 0.428 210 F N 0.547 120.071 119.950 -0.710 0.000 2.399 210 F HA 0.528 5.058 4.527 0.005 0.000 0.334 210 F C 1.074 176.549 175.800 -0.542 0.000 1.097 210 F CA -0.502 57.045 58.000 -0.756 0.000 1.076 210 F CB 0.911 39.156 39.000 -1.258 0.000 1.162 210 F HN 0.356 nan 8.300 nan 0.000 0.495 211 G N 3.294 111.394 108.800 -1.166 0.000 2.203 211 G HA2 -0.159 3.804 3.960 0.006 0.000 0.263 211 G HA3 -0.159 3.804 3.960 0.006 0.000 0.263 211 G C 0.282 174.609 174.900 -0.954 0.000 1.012 211 G CA 0.214 44.551 45.100 -1.271 0.000 0.749 211 G HN 1.273 nan 8.290 nan 0.000 0.512 212 G N -2.150 106.400 108.800 -0.415 0.000 2.613 212 G HA2 0.887 4.850 3.960 0.006 0.000 0.303 212 G HA3 0.887 4.850 3.960 0.006 0.000 0.303 212 G C 1.018 176.027 174.900 0.182 0.000 1.312 212 G CA 0.894 45.880 45.100 -0.191 0.000 1.036 212 G HN 1.863 nan 8.290 nan 0.000 0.513 213 G N -0.237 108.725 108.800 0.269 0.000 2.554 213 G HA2 0.113 4.077 3.960 0.006 0.000 0.253 213 G HA3 0.113 4.077 3.960 0.006 0.000 0.253 213 G C -0.514 174.704 174.900 0.529 0.000 1.172 213 G CA 0.647 45.975 45.100 0.379 0.000 0.950 213 G HN 1.262 nan 8.290 nan 0.000 0.557 214 D N 0.000 120.666 120.400 0.444 0.000 6.856 214 D HA 0.000 4.643 4.640 0.006 0.000 0.175 214 D CA 0.000 54.207 54.000 0.346 0.000 0.868 214 D CB 0.000 40.919 40.800 0.199 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683