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 1znd_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.459 56.400 0.098 0.000 0.976 1 E CB 0.000 29.771 29.700 0.118 0.000 0.812 2 E N 0.198 120.427 120.200 0.048 0.000 2.263 2 E HA 0.857 5.207 4.350 -0.001 0.000 0.264 2 E C -0.915 175.684 176.600 -0.002 0.000 0.923 2 E CA -1.142 55.240 56.400 -0.029 0.000 0.802 2 E CB 2.187 31.919 29.700 0.053 0.000 1.228 2 E HN 0.698 nan 8.360 nan 0.000 0.417 3 A N 0.936 123.713 122.820 -0.071 0.000 2.593 3 A HA 0.666 4.985 4.320 -0.001 0.000 0.290 3 A C -1.261 176.350 177.584 0.045 0.000 1.126 3 A CA -0.626 51.449 52.037 0.064 0.000 0.695 3 A CB 2.065 21.212 19.000 0.245 0.000 1.290 3 A HN 0.373 nan 8.150 nan 0.000 0.414 4 S N -0.683 115.048 115.700 0.051 0.000 2.536 4 S HA 0.507 4.977 4.470 -0.001 0.000 0.298 4 S C 1.207 175.594 174.600 -0.356 0.000 1.083 4 S CA 0.290 58.435 58.200 -0.091 0.000 0.995 4 S CB 1.450 64.625 63.200 -0.042 0.000 1.058 4 S HN 1.823 nan 8.310 nan 0.000 0.488 5 S N 2.192 117.437 115.700 -0.758 0.000 2.442 5 S HA -0.113 4.356 4.470 -0.001 0.000 0.236 5 S C 1.535 175.818 174.600 -0.528 0.000 1.007 5 S CA 1.559 58.915 58.200 -1.408 0.000 0.965 5 S CB -1.104 61.526 63.200 -0.950 0.000 0.773 5 S HN 0.945 nan 8.310 nan 0.000 0.504 6 T N -1.527 112.871 114.554 -0.260 0.000 3.129 6 T HA 0.380 4.729 4.350 -0.001 0.000 0.251 6 T C 0.937 175.614 174.700 -0.039 0.000 1.117 6 T CA 0.112 62.145 62.100 -0.113 0.000 1.034 6 T CB -0.292 68.529 68.868 -0.078 0.000 0.968 6 T HN 0.444 nan 8.240 nan 0.000 0.526 7 G N 0.743 109.534 108.800 -0.015 0.000 2.507 7 G HA2 0.415 4.375 3.960 -0.001 0.000 0.271 7 G HA3 0.415 4.375 3.960 -0.001 0.000 0.271 7 G C 0.605 175.568 174.900 0.105 0.000 1.189 7 G CA -0.853 44.279 45.100 0.054 0.000 0.859 7 G HN 0.098 nan 8.290 nan 0.000 0.542 8 R N -0.255 120.297 120.500 0.088 0.000 2.148 8 R HA -0.078 4.262 4.340 -0.001 0.000 0.227 8 R C 2.155 178.526 176.300 0.119 0.000 1.103 8 R CA 1.732 57.886 56.100 0.089 0.000 0.983 8 R CB -0.306 30.030 30.300 0.060 0.000 0.874 8 R HN 0.828 nan 8.270 nan 0.000 0.451 9 N N -1.319 117.465 118.700 0.140 0.000 2.314 9 N HA -0.045 4.695 4.740 -0.001 0.000 0.200 9 N C -0.348 175.297 175.510 0.226 0.000 1.135 9 N CA -0.471 52.667 53.050 0.147 0.000 0.835 9 N CB -0.020 38.542 38.487 0.125 0.000 0.989 9 N HN -0.041 nan 8.380 nan 0.000 0.478 10 F N 2.623 122.638 119.950 0.107 0.000 2.572 10 F HA 0.085 4.612 4.527 -0.001 0.000 0.370 10 F C 0.172 176.058 175.800 0.144 0.000 1.103 10 F CA -0.429 57.670 58.000 0.165 0.000 1.286 10 F CB 0.403 39.484 39.000 0.135 0.000 1.105 10 F HN 0.084 nan 8.300 nan 0.000 0.583 11 N N 5.662 124.077 118.700 -0.475 0.000 2.776 11 N HA 0.190 4.930 4.740 -0.001 0.000 0.245 11 N C 0.568 175.578 175.510 -0.834 0.000 1.121 11 N CA -0.434 52.307 53.050 -0.516 0.000 0.852 11 N CB 1.099 39.333 38.487 -0.422 0.000 1.142 11 N HN 0.654 nan 8.380 nan 0.000 0.514 12 V N 3.366 122.803 119.914 -0.796 0.000 2.469 12 V HA -0.218 3.901 4.120 -0.001 0.000 0.251 12 V C 1.735 177.689 176.094 -0.234 0.000 1.064 12 V CA 1.999 64.001 62.300 -0.497 0.000 1.066 12 V CB -0.275 31.565 31.823 0.028 0.000 0.667 12 V HN 0.689 nan 8.190 nan 0.000 0.461 13 E N -0.543 119.521 120.200 -0.227 0.000 2.209 13 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 13 E C 2.087 178.585 176.600 -0.171 0.000 0.993 13 E CA 1.148 57.450 56.400 -0.164 0.000 0.819 13 E CB -0.135 29.470 29.700 -0.158 0.000 0.745 13 E HN 0.594 nan 8.360 nan 0.000 0.477 14 K N 0.704 120.923 120.400 -0.302 0.000 2.504 14 K HA -0.047 4.273 4.320 -0.001 0.000 0.195 14 K C 1.898 178.522 176.600 0.041 0.000 1.036 14 K CA 0.581 56.678 56.287 -0.318 0.000 0.984 14 K CB -0.037 31.882 32.500 -0.968 0.000 0.788 14 K HN 0.338 nan 8.250 nan 0.000 0.488 15 I N -2.320 118.346 120.570 0.161 0.000 3.883 15 I HA 0.086 4.255 4.170 -0.001 0.000 0.326 15 I C 0.181 176.535 176.117 0.395 0.000 1.283 15 I CA -0.604 60.952 61.300 0.427 0.000 1.161 15 I CB -0.221 37.986 38.000 0.345 0.000 1.012 15 I HN -0.134 nan 8.210 nan 0.000 0.421 16 N N 2.109 120.903 118.700 0.158 0.000 2.441 16 N HA 0.454 5.194 4.740 -0.001 0.000 0.251 16 N C 0.395 175.955 175.510 0.083 0.000 1.242 16 N CA 1.755 54.867 53.050 0.103 0.000 0.898 16 N CB 0.607 39.093 38.487 -0.002 0.000 1.100 16 N HN 0.644 nan 8.380 nan 0.000 0.443 17 G N 1.280 110.124 108.800 0.073 0.000 2.384 17 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.204 17 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.204 17 G C -1.052 173.766 174.900 -0.137 0.000 1.237 17 G CA -0.476 44.594 45.100 -0.049 0.000 1.060 17 G HN 0.803 nan 8.290 nan 0.000 0.514 18 E N -0.293 119.748 120.200 -0.266 0.000 2.376 18 E HA 0.414 4.764 4.350 -0.001 0.000 0.266 18 E C -0.834 175.438 176.600 -0.546 0.000 1.009 18 E CA -0.136 56.085 56.400 -0.297 0.000 0.902 18 E CB 0.347 29.923 29.700 -0.207 0.000 0.972 18 E HN 0.431 nan 8.360 nan 0.000 0.439 19 W N 2.047 123.222 121.300 -0.208 0.000 3.118 19 W HA 0.350 5.010 4.660 -0.000 0.000 0.328 19 W C -0.536 175.780 176.519 -0.338 0.000 1.239 19 W CA -0.717 56.546 57.345 -0.137 0.000 1.176 19 W CB 1.547 30.933 29.460 -0.122 0.000 1.433 19 W HN 0.454 nan 8.180 nan 0.000 0.562 20 H N 0.420 119.744 119.070 0.423 0.000 2.717 20 H HA 0.321 4.876 4.556 -0.001 0.000 0.366 20 H C -0.814 174.735 175.328 0.369 0.000 1.132 20 H CA -0.812 55.428 56.048 0.321 0.000 1.180 20 H CB 2.179 32.075 29.762 0.223 0.000 1.678 20 H HN 0.094 nan 8.280 nan 0.000 0.537 21 T N 3.836 118.639 114.554 0.415 0.000 2.799 21 T HA 0.077 4.426 4.350 -0.001 0.000 0.296 21 T C 1.536 176.283 174.700 0.078 0.000 0.947 21 T CA -0.233 61.967 62.100 0.167 0.000 1.141 21 T CB 0.239 69.129 68.868 0.036 0.000 0.891 21 T HN 0.352 nan 8.240 nan 0.000 0.533 22 I N 2.820 123.321 120.570 -0.115 0.000 2.947 22 I HA 0.352 4.521 4.170 -0.001 0.000 0.263 22 I C 0.779 176.801 176.117 -0.159 0.000 1.130 22 I CA 0.756 62.005 61.300 -0.085 0.000 1.448 22 I CB -0.181 37.759 38.000 -0.101 0.000 1.222 22 I HN 0.509 nan 8.210 nan 0.000 0.453 23 I N 1.330 121.697 120.570 -0.339 0.000 2.722 23 I HA 0.372 4.542 4.170 -0.001 0.000 0.295 23 I C -1.050 174.890 176.117 -0.296 0.000 1.161 23 I CA -0.473 60.669 61.300 -0.263 0.000 1.032 23 I CB 3.182 41.029 38.000 -0.254 0.000 1.244 23 I HN -0.148 nan 8.210 nan 0.000 0.421 24 L N 4.150 125.309 121.223 -0.106 0.000 2.341 24 L HA 0.940 5.279 4.340 -0.001 0.000 0.267 24 L C -0.434 176.486 176.870 0.084 0.000 1.009 24 L CA -0.628 54.188 54.840 -0.039 0.000 0.819 24 L CB 2.142 44.152 42.059 -0.083 0.000 1.323 24 L HN 0.744 nan 8.230 nan 0.000 0.425 25 A N 1.327 124.217 122.820 0.117 0.000 2.572 25 A HA 0.847 5.166 4.320 -0.001 0.000 0.295 25 A C -1.123 176.483 177.584 0.036 0.000 1.072 25 A CA -0.479 51.604 52.037 0.077 0.000 0.691 25 A CB 2.212 21.254 19.000 0.071 0.000 1.291 25 A HN 0.516 nan 8.150 nan 0.000 0.404 26 S N -0.391 115.311 115.700 0.003 0.000 2.543 26 S HA 0.466 4.935 4.470 -0.001 0.000 0.274 26 S C -0.787 173.804 174.600 -0.014 0.000 1.149 26 S CA 0.143 58.343 58.200 -0.001 0.000 0.866 26 S CB 1.304 64.463 63.200 -0.069 0.000 1.111 26 S HN 0.930 nan 8.310 nan 0.000 0.457 27 D N 2.031 122.444 120.400 0.022 0.000 2.349 27 D HA 0.117 4.757 4.640 -0.001 0.000 0.224 27 D C 0.029 176.309 176.300 -0.034 0.000 1.029 27 D CA 0.404 54.410 54.000 0.010 0.000 0.879 27 D CB 0.008 40.834 40.800 0.044 0.000 0.906 27 D HN 0.342 nan 8.370 nan 0.000 0.528 28 K N 0.669 120.995 120.400 -0.122 0.000 2.592 28 K HA 0.260 4.580 4.320 -0.001 0.000 0.212 28 K C 0.549 176.994 176.600 -0.258 0.000 1.013 28 K CA -0.466 55.687 56.287 -0.223 0.000 1.034 28 K CB 1.506 33.764 32.500 -0.402 0.000 1.292 28 K HN -0.136 nan 8.250 nan 0.000 0.521 29 R N 1.937 122.349 120.500 -0.146 0.000 2.139 29 R HA -0.201 4.139 4.340 -0.001 0.000 0.243 29 R C 1.552 177.778 176.300 -0.124 0.000 1.145 29 R CA 2.188 58.219 56.100 -0.114 0.000 0.976 29 R CB 0.203 30.464 30.300 -0.065 0.000 0.866 29 R HN 0.615 nan 8.270 nan 0.000 0.449 30 E N -0.011 120.107 120.200 -0.136 0.000 2.209 30 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 30 E C 1.381 177.909 176.600 -0.120 0.000 0.993 30 E CA 1.166 57.501 56.400 -0.108 0.000 0.819 30 E CB -0.044 29.598 29.700 -0.097 0.000 0.745 30 E HN 0.089 nan 8.360 nan 0.000 0.477 31 K N 0.907 121.166 120.400 -0.234 0.000 2.283 31 K HA -0.018 4.302 4.320 -0.001 0.000 0.202 31 K C 1.900 178.492 176.600 -0.013 0.000 1.048 31 K CA 1.239 57.402 56.287 -0.206 0.000 0.948 31 K CB -0.161 31.924 32.500 -0.692 0.000 0.742 31 K HN 0.602 nan 8.250 nan 0.000 0.458 32 I N -3.417 117.124 120.570 -0.048 0.000 4.081 32 I HA 0.257 4.427 4.170 -0.001 0.000 0.333 32 I C -0.121 175.991 176.117 -0.009 0.000 1.413 32 I CA -0.530 60.765 61.300 -0.007 0.000 1.110 32 I CB 0.344 38.332 38.000 -0.020 0.000 1.082 32 I HN -0.174 nan 8.210 nan 0.000 0.402 33 E N 1.784 121.978 120.200 -0.010 0.000 2.376 33 E HA 0.043 4.393 4.350 -0.001 0.000 0.254 33 E C 0.208 176.825 176.600 0.028 0.000 1.213 33 E CA -0.246 56.158 56.400 0.005 0.000 0.945 33 E CB 0.745 30.441 29.700 -0.006 0.000 1.057 33 E HN 0.114 nan 8.360 nan 0.000 0.479 34 D N 0.437 120.861 120.400 0.039 0.000 2.248 34 D HA -0.236 4.403 4.640 -0.001 0.000 0.189 34 D C 0.611 176.946 176.300 0.059 0.000 1.011 34 D CA 1.893 55.927 54.000 0.058 0.000 0.868 34 D CB -0.128 40.701 40.800 0.048 0.000 0.931 34 D HN 0.340 nan 8.370 nan 0.000 0.449 35 N N -0.779 117.945 118.700 0.042 0.000 2.214 35 N HA 0.248 4.987 4.740 -0.001 0.000 0.214 35 N C 0.203 175.737 175.510 0.040 0.000 1.132 35 N CA -0.134 52.941 53.050 0.042 0.000 0.856 35 N CB 1.217 39.723 38.487 0.031 0.000 1.020 35 N HN 0.044 nan 8.380 nan 0.000 0.509 36 G N -0.027 108.798 108.800 0.042 0.000 2.491 36 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.242 36 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.242 36 G C 0.449 175.396 174.900 0.079 0.000 1.266 36 G CA -0.382 44.753 45.100 0.059 0.000 0.844 36 G HN 0.318 nan 8.290 nan 0.000 0.571 37 N N 0.339 119.108 118.700 0.114 0.000 2.453 37 N HA -0.039 4.701 4.740 -0.001 0.000 0.183 37 N C 0.593 176.033 175.510 -0.117 0.000 1.041 37 N CA 0.588 53.644 53.050 0.009 0.000 0.900 37 N CB 0.026 38.459 38.487 -0.090 0.000 0.961 37 N HN 0.477 nan 8.380 nan 0.000 0.443 38 F N 0.301 120.285 119.950 0.056 0.000 2.639 38 F HA 0.229 4.755 4.527 -0.000 0.000 0.302 38 F C 0.912 176.641 175.800 -0.118 0.000 1.097 38 F CA -0.360 57.648 58.000 0.013 0.000 1.294 38 F CB 0.267 39.321 39.000 0.089 0.000 1.027 38 F HN -0.193 nan 8.300 nan 0.000 0.550 39 R N 2.196 122.679 120.500 -0.029 0.000 3.266 39 R HA 0.318 4.658 4.340 -0.001 0.000 0.224 39 R C -1.106 174.997 176.300 -0.329 0.000 1.525 39 R CA 0.068 56.069 56.100 -0.165 0.000 1.364 39 R CB -0.498 29.767 30.300 -0.059 0.000 1.276 39 R HN 0.235 nan 8.270 nan 0.000 0.660 40 L N 4.006 124.969 121.223 -0.432 0.000 2.317 40 L HA 0.458 4.797 4.340 -0.001 0.000 0.281 40 L C -0.701 175.907 176.870 -0.437 0.000 1.024 40 L CA -0.932 53.642 54.840 -0.444 0.000 0.810 40 L CB 1.514 43.108 42.059 -0.776 0.000 1.240 40 L HN 0.370 nan 8.230 nan 0.000 0.427 41 F N 3.376 123.278 119.950 -0.080 0.000 2.334 41 F HA 0.289 4.816 4.527 -0.000 0.000 0.367 41 F C 0.244 176.045 175.800 0.003 0.000 1.115 41 F CA -0.599 57.314 58.000 -0.144 0.000 1.116 41 F CB 1.146 39.756 39.000 -0.650 0.000 1.230 41 F HN 0.248 nan 8.300 nan 0.000 0.484 42 L N 3.509 124.881 121.223 0.249 0.000 2.461 42 L HA 0.178 4.518 4.340 -0.001 0.000 0.272 42 L C 0.667 177.489 176.870 -0.079 0.000 1.197 42 L CA 0.787 55.560 54.840 -0.112 0.000 0.836 42 L CB 0.654 42.571 42.059 -0.237 0.000 1.105 42 L HN 0.708 nan 8.230 nan 0.000 0.477 43 E N 1.772 121.859 120.200 -0.187 0.000 2.406 43 E HA 0.132 4.482 4.350 -0.001 0.000 0.204 43 E C -0.700 175.804 176.600 -0.159 0.000 0.820 43 E CA 0.100 56.420 56.400 -0.133 0.000 1.136 43 E CB 0.603 30.291 29.700 -0.021 0.000 1.129 43 E HN 0.737 nan 8.360 nan 0.000 0.530 44 Q N 0.238 119.941 119.800 -0.163 0.000 2.578 44 Q HA 0.491 4.831 4.340 -0.001 0.000 0.284 44 Q C -1.542 174.409 176.000 -0.081 0.000 0.960 44 Q CA -0.638 55.120 55.803 -0.074 0.000 0.809 44 Q CB 1.416 30.113 28.738 -0.067 0.000 1.462 44 Q HN -0.031 nan 8.270 nan 0.000 0.392 45 I N 1.701 122.309 120.570 0.062 0.000 2.418 45 I HA 0.330 4.500 4.170 -0.001 0.000 0.287 45 I C -1.211 174.971 176.117 0.108 0.000 1.008 45 I CA -0.835 60.480 61.300 0.025 0.000 1.104 45 I CB 1.685 39.708 38.000 0.039 0.000 1.264 45 I HN 0.671 nan 8.210 nan 0.000 0.438 46 H N 5.836 124.881 119.070 -0.041 0.000 2.581 46 H HA 0.447 5.003 4.556 -0.001 0.000 0.308 46 H C -1.026 174.294 175.328 -0.014 0.000 1.040 46 H CA -0.386 55.649 56.048 -0.022 0.000 1.231 46 H CB 1.187 30.934 29.762 -0.025 0.000 1.396 46 H HN 0.229 nan 8.280 nan 0.000 0.467 47 V N 7.543 127.325 119.914 -0.220 0.000 2.461 47 V HA 0.189 4.309 4.120 -0.001 0.000 0.275 47 V C 0.313 176.273 176.094 -0.224 0.000 1.047 47 V CA -0.225 61.980 62.300 -0.158 0.000 0.955 47 V CB 0.423 32.187 31.823 -0.099 0.000 0.988 47 V HN 0.634 nan 8.190 nan 0.000 0.471 48 L N 2.877 124.042 121.223 -0.098 0.000 2.260 48 L HA 0.510 4.850 4.340 -0.001 0.000 0.265 48 L C 1.477 178.345 176.870 -0.004 0.000 1.015 48 L CA -0.787 54.015 54.840 -0.064 0.000 0.826 48 L CB 1.300 43.354 42.059 -0.009 0.000 1.373 48 L HN 0.514 nan 8.230 nan 0.000 0.450 49 E N 0.267 120.470 120.200 0.004 0.000 2.065 49 E HA -0.210 4.139 4.350 -0.001 0.000 0.201 49 E C 0.425 177.054 176.600 0.047 0.000 1.016 49 E CA 1.727 58.139 56.400 0.019 0.000 0.818 49 E CB 0.086 29.795 29.700 0.015 0.000 0.749 49 E HN 0.352 nan 8.360 nan 0.000 0.453 50 K N -0.112 120.325 120.400 0.062 0.000 2.826 50 K HA 0.153 4.473 4.320 -0.001 0.000 0.206 50 K C -0.777 175.905 176.600 0.136 0.000 1.116 50 K CA -0.073 56.263 56.287 0.081 0.000 1.045 50 K CB 1.321 33.846 32.500 0.042 0.000 0.758 50 K HN 0.046 nan 8.250 nan 0.000 0.465 51 S N -0.615 115.184 115.700 0.166 0.000 2.611 51 S HA 0.566 5.035 4.470 -0.001 0.000 0.268 51 S C -1.306 173.363 174.600 0.115 0.000 1.156 51 S CA -1.040 57.276 58.200 0.193 0.000 0.817 51 S CB 1.437 64.713 63.200 0.127 0.000 1.122 51 S HN 0.067 nan 8.310 nan 0.000 0.466 52 L N 1.411 122.664 121.223 0.049 0.000 2.385 52 L HA 0.667 5.007 4.340 -0.001 0.000 0.273 52 L C -1.103 175.778 176.870 0.019 0.000 0.990 52 L CA -1.099 53.719 54.840 -0.037 0.000 0.821 52 L CB 2.080 44.019 42.059 -0.200 0.000 1.279 52 L HN 0.581 nan 8.230 nan 0.000 0.412 53 V N 4.749 124.689 119.914 0.043 0.000 2.383 53 V HA 0.365 4.485 4.120 -0.001 0.000 0.275 53 V C 0.105 176.186 176.094 -0.022 0.000 1.036 53 V CA -0.330 62.000 62.300 0.049 0.000 0.889 53 V CB 1.443 33.324 31.823 0.097 0.000 0.985 53 V HN 0.486 nan 8.190 nan 0.000 0.459 54 L N 5.889 127.071 121.223 -0.069 0.000 2.282 54 L HA 0.565 4.905 4.340 -0.001 0.000 0.288 54 L C 0.066 176.762 176.870 -0.291 0.000 1.033 54 L CA -0.519 54.162 54.840 -0.265 0.000 0.807 54 L CB 1.168 43.054 42.059 -0.289 0.000 1.209 54 L HN 0.508 nan 8.230 nan 0.000 0.423 55 K N 3.972 124.138 120.400 -0.390 0.000 2.265 55 K HA 0.658 4.978 4.320 -0.001 0.000 0.267 55 K C -1.228 175.149 176.600 -0.373 0.000 0.994 55 K CA -0.332 55.815 56.287 -0.234 0.000 0.860 55 K CB 1.565 33.990 32.500 -0.125 0.000 1.099 55 K HN 0.234 nan 8.250 nan 0.000 0.448 56 F N 1.038 120.962 119.950 -0.043 0.000 2.664 56 F HA 0.425 4.952 4.527 -0.001 0.000 0.329 56 F C 0.472 176.310 175.800 0.063 0.000 1.090 56 F CA -0.862 57.109 58.000 -0.047 0.000 0.978 56 F CB 1.561 40.478 39.000 -0.139 0.000 1.378 56 F HN 0.505 nan 8.300 nan 0.000 0.495 57 H N -1.751 117.520 119.070 0.336 0.000 2.961 57 H HA 0.667 5.222 4.556 -0.000 0.000 0.371 57 H C -1.596 173.903 175.328 0.286 0.000 1.190 57 H CA -0.908 55.274 56.048 0.224 0.000 1.138 57 H CB 1.548 31.399 29.762 0.148 0.000 1.816 57 H HN 0.624 nan 8.280 nan 0.000 0.551 58 T N -0.537 114.215 114.554 0.331 0.000 2.940 58 T HA 0.634 4.983 4.350 -0.001 0.000 0.288 58 T C -0.365 174.522 174.700 0.312 0.000 1.045 58 T CA -0.815 61.456 62.100 0.286 0.000 1.018 58 T CB 1.770 70.726 68.868 0.147 0.000 1.151 58 T HN 0.414 nan 8.240 nan 0.000 0.529 59 V N 1.592 121.668 119.914 0.269 0.000 2.735 59 V HA 0.847 4.967 4.120 -0.001 0.000 0.310 59 V C -0.933 175.232 176.094 0.117 0.000 1.061 59 V CA -1.131 61.267 62.300 0.163 0.000 0.913 59 V CB 1.808 33.699 31.823 0.113 0.000 1.005 59 V HN 1.174 nan 8.190 nan 0.000 0.428 60 R N 1.028 121.571 120.500 0.073 0.000 2.508 60 R HA 0.641 4.980 4.340 -0.001 0.000 0.283 60 R C -0.851 175.470 176.300 0.035 0.000 1.120 60 R CA -0.698 55.435 56.100 0.055 0.000 0.958 60 R CB 0.260 30.591 30.300 0.052 0.000 1.215 60 R HN 0.546 nan 8.270 nan 0.000 0.427 61 D N 2.533 122.951 120.400 0.030 0.000 2.708 61 D HA -0.214 4.426 4.640 -0.001 0.000 0.236 61 D C -0.649 175.657 176.300 0.011 0.000 1.146 61 D CA 1.760 55.772 54.000 0.019 0.000 0.662 61 D CB -0.727 40.082 40.800 0.016 0.000 1.059 61 D HN 0.961 nan 8.370 nan 0.000 0.428 62 E N -2.114 118.092 120.200 0.009 0.000 3.286 62 E HA -0.306 4.044 4.350 -0.001 0.000 0.292 62 E C 0.149 176.740 176.600 -0.014 0.000 0.928 62 E CA 1.133 57.528 56.400 -0.007 0.000 0.982 62 E CB -0.786 28.908 29.700 -0.010 0.000 1.500 62 E HN 0.698 nan 8.360 nan 0.000 0.441 63 E N 0.447 120.647 120.200 -0.001 0.000 2.165 63 E HA 0.346 4.696 4.350 -0.001 0.000 0.266 63 E C -0.803 175.802 176.600 0.008 0.000 0.889 63 E CA -0.706 55.692 56.400 -0.004 0.000 0.756 63 E CB 1.089 30.792 29.700 0.006 0.000 1.131 63 E HN 0.158 nan 8.360 nan 0.000 0.411 64 c N 2.909 121.496 118.600 -0.021 0.000 2.463 64 c HA 0.527 5.096 4.570 -0.001 0.000 0.380 64 c C 0.161 174.266 174.090 0.025 0.000 1.264 64 c CA -0.243 56.080 56.329 -0.010 0.000 2.161 64 c CB 0.599 43.008 42.510 -0.168 0.000 2.515 64 c HN 0.619 nan 8.230 nan 0.000 0.565 65 S N 2.387 118.143 115.700 0.094 0.000 2.594 65 S HA 0.360 4.830 4.470 -0.001 0.000 0.296 65 S C -0.754 173.931 174.600 0.140 0.000 1.124 65 S CA -0.480 57.774 58.200 0.090 0.000 1.011 65 S CB 0.591 63.839 63.200 0.081 0.000 1.016 65 S HN 0.756 nan 8.310 nan 0.000 0.485 66 E N 3.150 123.416 120.200 0.110 0.000 2.366 66 E HA 0.487 4.837 4.350 -0.001 0.000 0.266 66 E C -0.296 176.374 176.600 0.116 0.000 1.051 66 E CA -0.321 56.158 56.400 0.132 0.000 0.884 66 E CB 1.165 30.916 29.700 0.085 0.000 1.006 66 E HN 0.689 nan 8.360 nan 0.000 0.417 67 L N -1.832 119.472 121.223 0.136 0.000 2.513 67 L HA 0.608 4.948 4.340 -0.001 0.000 0.261 67 L C -0.637 176.316 176.870 0.138 0.000 0.945 67 L CA -0.812 54.095 54.840 0.112 0.000 0.848 67 L CB 2.171 44.275 42.059 0.074 0.000 1.334 67 L HN 0.125 nan 8.230 nan 0.000 0.407 68 S N 2.876 118.636 115.700 0.100 0.000 2.532 68 S HA 0.881 5.351 4.470 -0.001 0.000 0.301 68 S C -0.607 174.051 174.600 0.096 0.000 1.083 68 S CA -0.679 57.575 58.200 0.090 0.000 1.025 68 S CB 1.869 65.098 63.200 0.048 0.000 1.056 68 S HN 0.678 nan 8.310 nan 0.000 0.494 69 M N 2.008 121.669 119.600 0.103 0.000 2.531 69 M HA 0.499 4.979 4.480 -0.001 0.000 0.286 69 M C -1.647 174.712 176.300 0.099 0.000 1.232 69 M CA -0.712 54.652 55.300 0.107 0.000 0.877 69 M CB 2.311 34.986 32.600 0.125 0.000 1.726 69 M HN 0.294 nan 8.290 nan 0.000 0.463 70 V N 1.811 121.790 119.914 0.109 0.000 2.409 70 V HA 0.726 4.846 4.120 -0.001 0.000 0.291 70 V C -0.381 175.797 176.094 0.140 0.000 1.020 70 V CA -0.738 61.627 62.300 0.108 0.000 0.848 70 V CB 1.426 33.307 31.823 0.097 0.000 0.990 70 V HN 0.888 nan 8.190 nan 0.000 0.430 71 A N 4.001 126.914 122.820 0.154 0.000 2.260 71 A HA 0.665 4.985 4.320 -0.001 0.000 0.314 71 A C -0.409 177.314 177.584 0.231 0.000 1.257 71 A CA -0.608 51.552 52.037 0.205 0.000 0.871 71 A CB 0.346 19.512 19.000 0.277 0.000 1.166 71 A HN 0.757 nan 8.150 nan 0.000 0.522 72 D N 2.162 122.682 120.400 0.201 0.000 2.175 72 D HA 0.226 4.865 4.640 -0.001 0.000 0.248 72 D C -0.196 176.159 176.300 0.092 0.000 1.047 72 D CA -0.148 53.952 54.000 0.167 0.000 0.883 72 D CB 1.347 42.209 40.800 0.103 0.000 1.180 72 D HN 0.453 nan 8.370 nan 0.000 0.438 73 K N 0.646 121.035 120.400 -0.018 0.000 2.414 73 K HA 0.136 4.456 4.320 -0.001 0.000 0.272 73 K C 0.828 177.304 176.600 -0.208 0.000 0.993 73 K CA 0.092 56.170 56.287 -0.348 0.000 0.964 73 K CB 0.622 32.963 32.500 -0.265 0.000 0.925 73 K HN 0.503 nan 8.250 nan 0.000 0.487 74 T N -1.719 112.678 114.554 -0.261 0.000 2.876 74 T HA 0.170 4.519 4.350 -0.001 0.000 0.277 74 T C 0.984 175.613 174.700 -0.119 0.000 0.997 74 T CA -0.767 61.256 62.100 -0.129 0.000 0.966 74 T CB 0.835 69.644 68.868 -0.098 0.000 1.312 74 T HN 0.544 nan 8.240 nan 0.000 0.598 75 E N 0.430 120.588 120.200 -0.070 0.000 2.347 75 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 75 E C 0.268 176.827 176.600 -0.067 0.000 1.008 75 E CA 0.496 56.861 56.400 -0.057 0.000 0.852 75 E CB -0.005 29.675 29.700 -0.033 0.000 0.783 75 E HN 0.545 nan 8.360 nan 0.000 0.505 76 K N 0.734 121.082 120.400 -0.087 0.000 2.213 76 K HA 0.587 4.907 4.320 -0.001 0.000 0.270 76 K C -0.429 176.095 176.600 -0.127 0.000 1.002 76 K CA -0.623 55.613 56.287 -0.085 0.000 0.868 76 K CB 1.816 34.275 32.500 -0.067 0.000 1.093 76 K HN -0.207 nan 8.250 nan 0.000 0.454 77 A N 2.304 125.066 122.820 -0.097 0.000 2.540 77 A HA 0.368 4.688 4.320 -0.001 0.000 0.239 77 A C 1.409 178.913 177.584 -0.132 0.000 1.061 77 A CA 0.766 52.743 52.037 -0.101 0.000 0.758 77 A CB -0.824 18.153 19.000 -0.037 0.000 0.991 77 A HN 1.262 nan 8.150 nan 0.000 0.502 78 G N 0.711 109.409 108.800 -0.170 0.000 2.179 78 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 78 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 78 G C 0.149 174.915 174.900 -0.224 0.000 0.977 78 G CA 0.717 45.708 45.100 -0.182 0.000 0.641 78 G HN 1.143 nan 8.290 nan 0.000 0.533 79 E N -0.359 119.631 120.200 -0.350 0.000 2.195 79 E HA 0.692 5.041 4.350 -0.001 0.000 0.271 79 E C -0.991 175.225 176.600 -0.640 0.000 0.923 79 E CA -1.000 55.194 56.400 -0.344 0.000 0.790 79 E CB 0.957 30.533 29.700 -0.208 0.000 1.155 79 E HN 0.233 nan 8.360 nan 0.000 0.402 80 Y N 0.768 120.733 120.300 -0.560 0.000 2.536 80 Y HA 0.350 4.900 4.550 -0.000 0.000 0.347 80 Y C -0.000 175.582 175.900 -0.530 0.000 1.000 80 Y CA -0.690 57.052 58.100 -0.596 0.000 1.051 80 Y CB 2.315 40.210 38.460 -0.942 0.000 1.259 80 Y HN 0.516 nan 8.280 nan 0.000 0.468 81 S N 1.085 116.721 115.700 -0.106 0.000 2.566 81 S HA 0.897 5.367 4.470 -0.001 0.000 0.298 81 S C -1.396 173.240 174.600 0.060 0.000 1.083 81 S CA -0.759 57.394 58.200 -0.078 0.000 0.978 81 S CB 1.964 65.187 63.200 0.038 0.000 1.073 81 S HN 0.749 nan 8.310 nan 0.000 0.491 82 V N 1.076 121.018 119.914 0.047 0.000 3.000 82 V HA 0.554 4.674 4.120 -0.001 0.000 0.300 82 V C -1.031 175.157 176.094 0.157 0.000 1.251 82 V CA -0.296 62.094 62.300 0.150 0.000 0.972 82 V CB 2.246 34.195 31.823 0.210 0.000 1.065 82 V HN 1.117 nan 8.190 nan 0.000 0.431 83 T N 6.579 121.258 114.554 0.209 0.000 2.749 83 T HA 0.588 4.938 4.350 -0.001 0.000 0.295 83 T C -1.353 173.493 174.700 0.244 0.000 0.936 83 T CA 0.277 62.513 62.100 0.227 0.000 1.060 83 T CB 0.174 69.164 68.868 0.203 0.000 0.904 83 T HN 0.795 nan 8.240 nan 0.000 0.500 84 Y N 3.202 123.546 120.300 0.073 0.000 2.262 84 Y HA 0.277 4.826 4.550 -0.001 0.000 0.317 84 Y C -0.368 175.559 175.900 0.046 0.000 1.230 84 Y CA -1.149 56.953 58.100 0.003 0.000 1.166 84 Y CB 0.832 39.240 38.460 -0.087 0.000 1.254 84 Y HN 0.677 nan 8.280 nan 0.000 0.405 85 D N 3.952 124.044 120.400 -0.514 0.000 2.704 85 D HA 0.050 4.690 4.640 -0.001 0.000 0.232 85 D C 0.309 176.648 176.300 0.066 0.000 1.183 85 D CA 2.904 56.736 54.000 -0.281 0.000 0.647 85 D CB -0.928 39.607 40.800 -0.443 0.000 1.013 85 D HN 1.615 nan 8.370 nan 0.000 0.415 86 G N -0.743 108.102 108.800 0.075 0.000 2.409 86 G HA2 0.108 4.067 3.960 -0.001 0.000 0.421 86 G HA3 0.108 4.067 3.960 -0.001 0.000 0.421 86 G C -0.992 174.035 174.900 0.213 0.000 1.259 86 G CA -0.467 44.720 45.100 0.145 0.000 1.011 86 G HN 0.646 nan 8.290 nan 0.000 0.497 87 F N 2.592 122.574 119.950 0.053 0.000 2.415 87 F HA 0.704 5.230 4.527 -0.001 0.000 0.348 87 F C -0.079 175.750 175.800 0.048 0.000 1.119 87 F CA -1.274 56.758 58.000 0.054 0.000 1.069 87 F CB 1.034 40.050 39.000 0.027 0.000 1.124 87 F HN 0.488 nan 8.300 nan 0.000 0.472 88 N N 3.407 121.758 118.700 -0.582 0.000 2.269 88 N HA 0.434 5.174 4.740 -0.001 0.000 0.304 88 N C -1.176 173.966 175.510 -0.614 0.000 1.072 88 N CA -0.474 52.304 53.050 -0.454 0.000 0.802 88 N CB 2.239 40.699 38.487 -0.045 0.000 1.348 88 N HN 0.647 nan 8.380 nan 0.000 0.484 89 T N -1.398 112.922 114.554 -0.390 0.000 2.893 89 T HA 0.800 5.150 4.350 -0.001 0.000 0.291 89 T C -0.615 174.084 174.700 -0.001 0.000 1.028 89 T CA -0.756 61.197 62.100 -0.246 0.000 0.995 89 T CB 1.066 69.804 68.868 -0.218 0.000 1.051 89 T HN 0.441 nan 8.240 nan 0.000 0.470 90 F N -0.886 119.038 119.950 -0.043 0.000 2.662 90 F HA 0.870 5.397 4.527 -0.001 0.000 0.312 90 F C -0.568 175.274 175.800 0.069 0.000 1.113 90 F CA -0.971 57.027 58.000 -0.005 0.000 0.951 90 F CB 1.441 40.430 39.000 -0.018 0.000 1.344 90 F HN 0.915 nan 8.300 nan 0.000 0.462 91 T N -0.996 113.739 114.554 0.301 0.000 2.864 91 T HA 0.749 5.098 4.350 -0.001 0.000 0.289 91 T C -1.082 173.755 174.700 0.229 0.000 1.082 91 T CA -0.828 61.376 62.100 0.174 0.000 1.009 91 T CB 1.993 70.902 68.868 0.068 0.000 1.234 91 T HN 0.756 nan 8.240 nan 0.000 0.526 92 I N 2.495 123.106 120.570 0.068 0.000 2.502 92 I HA 0.295 4.465 4.170 -0.001 0.000 0.276 92 I C -1.693 174.411 176.117 -0.021 0.000 1.057 92 I CA -2.616 58.704 61.300 0.034 0.000 1.163 92 I CB 2.186 40.168 38.000 -0.030 0.000 1.288 92 I HN 0.503 nan 8.210 nan 0.000 0.479 93 P HA -0.114 nan 4.420 nan 0.000 0.220 93 P C 0.267 177.606 177.300 0.065 0.000 1.148 93 P CA 1.171 64.297 63.100 0.044 0.000 0.803 93 P CB 0.352 32.099 31.700 0.078 0.000 0.782 94 K N -1.263 119.205 120.400 0.113 0.000 2.571 94 K HA 0.529 4.848 4.320 -0.001 0.000 0.252 94 K C -1.573 175.128 176.600 0.167 0.000 0.956 94 K CA -0.404 55.986 56.287 0.171 0.000 0.822 94 K CB 1.477 34.153 32.500 0.294 0.000 1.286 94 K HN -0.227 nan 8.250 nan 0.000 0.439 95 T N 1.313 115.805 114.554 -0.103 0.000 2.923 95 T HA 0.357 4.707 4.350 -0.001 0.000 0.311 95 T C -1.082 173.136 174.700 -0.803 0.000 1.183 95 T CA -0.501 61.289 62.100 -0.516 0.000 1.020 95 T CB 0.876 69.542 68.868 -0.336 0.000 1.165 95 T HN 0.651 nan 8.240 nan 0.000 0.482 96 D N 1.902 121.628 120.400 -1.123 0.000 2.440 96 D HA 0.109 4.749 4.640 -0.001 0.000 0.216 96 D C 0.650 176.787 176.300 -0.272 0.000 1.150 96 D CA -0.164 53.466 54.000 -0.616 0.000 0.832 96 D CB -0.333 40.215 40.800 -0.421 0.000 0.992 96 D HN 0.649 nan 8.370 nan 0.000 0.502 97 Y N 0.332 120.592 120.300 -0.068 0.000 2.902 97 Y HA -0.346 4.204 4.550 -0.001 0.000 0.486 97 Y C 1.275 177.221 175.900 0.077 0.000 1.163 97 Y CA 1.620 59.782 58.100 0.103 0.000 2.765 97 Y CB -1.660 36.818 38.460 0.031 0.000 0.870 97 Y HN 0.192 nan 8.280 nan 0.000 0.536 98 D N -0.608 119.881 120.400 0.147 0.000 2.346 98 D HA 0.069 4.709 4.640 -0.001 0.000 0.206 98 D C 1.428 177.742 176.300 0.025 0.000 1.001 98 D CA 0.918 54.946 54.000 0.046 0.000 0.871 98 D CB 0.003 40.833 40.800 0.050 0.000 0.943 98 D HN 0.595 nan 8.370 nan 0.000 0.518 99 N N -0.593 118.163 118.700 0.094 0.000 2.804 99 N HA 0.068 4.807 4.740 -0.001 0.000 0.250 99 N C 0.164 175.916 175.510 0.403 0.000 1.024 99 N CA 0.145 53.312 53.050 0.195 0.000 0.995 99 N CB 1.326 39.981 38.487 0.280 0.000 1.690 99 N HN 0.127 nan 8.380 nan 0.000 0.515 100 F N 0.258 120.418 119.950 0.351 0.000 2.620 100 F HA 0.774 5.301 4.527 -0.001 0.000 0.320 100 F C -1.196 174.755 175.800 0.251 0.000 1.069 100 F CA -1.149 57.067 58.000 0.359 0.000 0.953 100 F CB 1.534 40.628 39.000 0.155 0.000 1.322 100 F HN -0.215 nan 8.300 nan 0.000 0.479 101 L N 3.253 124.615 121.223 0.231 0.000 2.476 101 L HA 0.562 4.902 4.340 -0.001 0.000 0.269 101 L C -1.756 175.209 176.870 0.158 0.000 0.965 101 L CA -0.663 54.125 54.840 -0.086 0.000 0.845 101 L CB 1.872 43.428 42.059 -0.839 0.000 1.259 101 L HN 0.830 nan 8.230 nan 0.000 0.403 102 M N 4.897 124.645 119.600 0.246 0.000 2.149 102 M HA 0.646 5.126 4.480 -0.001 0.000 0.342 102 M C -0.293 176.137 176.300 0.217 0.000 1.068 102 M CA -0.348 55.116 55.300 0.273 0.000 0.991 102 M CB 1.802 34.630 32.600 0.379 0.000 1.596 102 M HN 0.657 nan 8.290 nan 0.000 0.439 103 A N 2.304 125.266 122.820 0.236 0.000 2.356 103 A HA 0.686 5.006 4.320 -0.001 0.000 0.323 103 A C -1.438 176.261 177.584 0.192 0.000 1.119 103 A CA -0.564 51.585 52.037 0.186 0.000 0.790 103 A CB 1.118 20.180 19.000 0.103 0.000 1.273 103 A HN 0.893 nan 8.150 nan 0.000 0.452 104 H N 1.934 121.041 119.070 0.062 0.000 2.658 104 H HA 0.635 5.191 4.556 -0.000 0.000 0.337 104 H C -2.104 173.251 175.328 0.045 0.000 1.009 104 H CA -0.363 55.665 56.048 -0.033 0.000 1.231 104 H CB 1.341 30.997 29.762 -0.176 0.000 1.508 104 H HN 0.670 nan 8.280 nan 0.000 0.517 105 L N 6.199 127.132 121.223 -0.483 0.000 2.381 105 L HA 0.475 4.815 4.340 -0.001 0.000 0.268 105 L C -1.520 175.059 176.870 -0.486 0.000 0.997 105 L CA -0.843 53.823 54.840 -0.290 0.000 0.818 105 L CB 1.641 43.627 42.059 -0.121 0.000 1.310 105 L HN 0.520 nan 8.230 nan 0.000 0.416 106 I N 4.295 124.668 120.570 -0.327 0.000 2.389 106 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 106 I C -0.468 175.401 176.117 -0.414 0.000 0.999 106 I CA -0.357 60.733 61.300 -0.351 0.000 1.129 106 I CB 1.408 39.303 38.000 -0.174 0.000 1.288 106 I HN 0.673 nan 8.210 nan 0.000 0.444 107 N N 5.737 124.020 118.700 -0.695 0.000 2.417 107 N HA 0.364 5.103 4.740 -0.001 0.000 0.300 107 N C -1.020 174.253 175.510 -0.396 0.000 1.102 107 N CA -0.228 52.433 53.050 -0.648 0.000 0.886 107 N CB 2.007 39.739 38.487 -1.260 0.000 1.203 107 N HN 0.553 nan 8.380 nan 0.000 0.496 108 E N 1.807 121.932 120.200 -0.126 0.000 2.241 108 E HA 0.280 4.629 4.350 -0.001 0.000 0.263 108 E C -1.229 175.416 176.600 0.075 0.000 0.882 108 E CA -0.625 55.780 56.400 0.008 0.000 0.769 108 E CB 2.355 32.127 29.700 0.119 0.000 1.185 108 E HN 0.411 nan 8.360 nan 0.000 0.415 109 K N 2.755 123.197 120.400 0.071 0.000 2.513 109 K HA 0.164 4.484 4.320 -0.001 0.000 0.251 109 K C -1.140 175.502 176.600 0.070 0.000 0.939 109 K CA -0.510 55.830 56.287 0.088 0.000 0.793 109 K CB 1.107 33.678 32.500 0.119 0.000 1.241 109 K HN 0.406 nan 8.250 nan 0.000 0.431 110 D N 2.935 123.368 120.400 0.056 0.000 2.737 110 D HA -0.202 4.438 4.640 -0.001 0.000 0.233 110 D C 0.650 176.972 176.300 0.036 0.000 1.155 110 D CA 1.958 55.982 54.000 0.041 0.000 0.667 110 D CB -1.138 39.686 40.800 0.040 0.000 1.060 110 D HN 1.090 nan 8.370 nan 0.000 0.427 111 G N -0.775 108.046 108.800 0.036 0.000 2.179 111 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 111 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 111 G C 0.283 175.203 174.900 0.034 0.000 0.977 111 G CA 0.866 45.984 45.100 0.030 0.000 0.641 111 G HN 0.533 nan 8.290 nan 0.000 0.533 112 E N -0.880 119.346 120.200 0.044 0.000 2.405 112 E HA 0.744 5.094 4.350 -0.001 0.000 0.249 112 E C -0.253 176.374 176.600 0.046 0.000 1.028 112 E CA -0.218 56.211 56.400 0.050 0.000 0.897 112 E CB 1.773 31.512 29.700 0.065 0.000 1.262 112 E HN 0.132 nan 8.360 nan 0.000 0.442 113 T N -0.125 114.462 114.554 0.054 0.000 2.802 113 T HA 0.579 4.928 4.350 -0.001 0.000 0.311 113 T C -2.042 172.705 174.700 0.079 0.000 1.405 113 T CA -0.714 61.385 62.100 -0.002 0.000 1.016 113 T CB 0.784 69.640 68.868 -0.019 0.000 1.352 113 T HN 0.464 nan 8.240 nan 0.000 0.498 114 F N 0.101 119.995 119.950 -0.094 0.000 2.693 114 F HA 0.729 5.256 4.527 -0.001 0.000 0.309 114 F C -1.353 174.357 175.800 -0.150 0.000 1.129 114 F CA -1.142 56.786 58.000 -0.119 0.000 0.948 114 F CB 1.246 40.149 39.000 -0.162 0.000 1.315 114 F HN 0.502 nan 8.300 nan 0.000 0.447 115 Q N 2.198 122.053 119.800 0.092 0.000 2.245 115 Q HA 0.706 5.046 4.340 -0.001 0.000 0.256 115 Q C -1.579 174.455 176.000 0.057 0.000 0.942 115 Q CA -1.070 54.692 55.803 -0.068 0.000 0.896 115 Q CB 2.921 31.670 28.738 0.018 0.000 1.272 115 Q HN 0.788 nan 8.270 nan 0.000 0.442 116 L N 2.196 123.347 121.223 -0.120 0.000 2.386 116 L HA 0.604 4.943 4.340 -0.001 0.000 0.271 116 L C -1.510 175.317 176.870 -0.071 0.000 0.993 116 L CA -0.329 54.510 54.840 -0.003 0.000 0.819 116 L CB 1.694 43.792 42.059 0.066 0.000 1.294 116 L HN 0.638 nan 8.230 nan 0.000 0.414 117 M N 3.679 123.299 119.600 0.034 0.000 2.465 117 M HA 0.652 5.132 4.480 -0.001 0.000 0.316 117 M C -0.256 176.201 176.300 0.263 0.000 1.121 117 M CA -0.638 54.736 55.300 0.124 0.000 0.934 117 M CB 2.105 34.734 32.600 0.048 0.000 1.692 117 M HN 0.738 nan 8.290 nan 0.000 0.444 118 G N 2.054 110.989 108.800 0.225 0.000 2.591 118 G HA2 0.701 4.661 3.960 -0.001 0.000 0.306 118 G HA3 0.701 4.661 3.960 -0.001 0.000 0.306 118 G C -2.283 172.286 174.900 -0.552 0.000 1.334 118 G CA -0.495 44.495 45.100 -0.183 0.000 0.981 118 G HN 0.570 nan 8.290 nan 0.000 0.491 119 L N 1.797 122.307 121.223 -1.189 0.000 2.298 119 L HA 0.731 5.070 4.340 -0.001 0.000 0.284 119 L C -1.549 174.800 176.870 -0.869 0.000 1.013 119 L CA -1.107 53.075 54.840 -1.096 0.000 0.824 119 L CB 0.639 41.759 42.059 -1.565 0.000 1.221 119 L HN 0.485 nan 8.230 nan 0.000 0.418 120 Y N 3.026 123.245 120.300 -0.136 0.000 2.468 120 Y HA 0.818 5.368 4.550 -0.001 0.000 0.342 120 Y C 0.729 176.820 175.900 0.319 0.000 1.021 120 Y CA -0.579 57.544 58.100 0.038 0.000 1.079 120 Y CB 2.300 40.675 38.460 -0.142 0.000 1.226 120 Y HN 0.685 nan 8.280 nan 0.000 0.460 121 G N 1.423 110.584 108.800 0.602 0.000 2.519 121 G HA2 0.390 4.349 3.960 -0.001 0.000 0.307 121 G HA3 0.390 4.349 3.960 -0.001 0.000 0.307 121 G C 0.092 175.292 174.900 0.501 0.000 1.266 121 G CA -0.799 44.634 45.100 0.555 0.000 0.970 121 G HN 0.482 nan 8.290 nan 0.000 0.481 122 R N 0.025 120.618 120.500 0.155 0.000 2.115 122 R HA 0.045 4.384 4.340 -0.001 0.000 0.230 122 R C 0.838 177.191 176.300 0.088 0.000 1.111 122 R CA 0.855 56.857 56.100 -0.164 0.000 0.976 122 R CB -0.040 30.084 30.300 -0.294 0.000 0.870 122 R HN 0.692 nan 8.270 nan 0.000 0.445 123 E N -0.513 119.737 120.200 0.083 0.000 2.254 123 E HA 0.185 4.534 4.350 -0.001 0.000 0.258 123 E C -2.004 174.479 176.600 -0.196 0.000 1.033 123 E CA -2.026 54.345 56.400 -0.048 0.000 0.893 123 E CB 0.765 30.436 29.700 -0.047 0.000 1.204 123 E HN -0.176 nan 8.360 nan 0.000 0.425 124 P HA 0.018 nan 4.420 nan 0.000 0.242 124 P C -0.749 176.499 177.300 -0.087 0.000 1.197 124 P CA 1.015 63.875 63.100 -0.400 0.000 0.765 124 P CB 0.295 31.774 31.700 -0.369 0.000 0.936 125 D N -1.957 118.419 120.400 -0.039 0.000 2.643 125 D HA 0.478 5.117 4.640 -0.001 0.000 0.283 125 D C -1.317 175.001 176.300 0.031 0.000 1.242 125 D CA -0.508 53.495 54.000 0.005 0.000 0.863 125 D CB 1.111 41.908 40.800 -0.005 0.000 1.382 125 D HN -0.246 nan 8.370 nan 0.000 0.444 126 L N 0.325 121.566 121.223 0.029 0.000 2.327 126 L HA 0.503 4.843 4.340 -0.001 0.000 0.258 126 L C 0.260 177.144 176.870 0.024 0.000 1.024 126 L CA -0.962 53.905 54.840 0.044 0.000 0.825 126 L CB 2.015 44.100 42.059 0.043 0.000 1.386 126 L HN 0.527 nan 8.230 nan 0.000 0.417 127 S N -0.868 114.849 115.700 0.029 0.000 2.584 127 S HA 0.041 4.511 4.470 -0.001 0.000 0.270 127 S C 1.119 175.721 174.600 0.003 0.000 1.346 127 S CA -0.017 58.193 58.200 0.017 0.000 1.018 127 S CB 1.272 64.486 63.200 0.024 0.000 0.899 127 S HN 0.743 nan 8.310 nan 0.000 0.542 128 S N 0.576 116.279 115.700 0.004 0.000 2.402 128 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 128 S C 1.040 175.637 174.600 -0.005 0.000 1.021 128 S CA 1.098 59.299 58.200 0.001 0.000 0.974 128 S CB -0.739 62.464 63.200 0.005 0.000 0.800 128 S HN 0.759 nan 8.310 nan 0.000 0.484 129 D N 1.832 122.228 120.400 -0.007 0.000 2.117 129 D HA -0.002 4.638 4.640 -0.001 0.000 0.197 129 D C 1.921 178.192 176.300 -0.049 0.000 0.987 129 D CA 0.826 54.816 54.000 -0.017 0.000 0.829 129 D CB -0.257 40.539 40.800 -0.007 0.000 0.961 129 D HN 0.336 nan 8.370 nan 0.000 0.460 130 I N 1.042 121.570 120.570 -0.069 0.000 2.315 130 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 130 I C 2.065 178.114 176.117 -0.114 0.000 1.117 130 I CA 0.983 62.181 61.300 -0.170 0.000 1.404 130 I CB -0.624 37.265 38.000 -0.185 0.000 1.071 130 I HN 0.034 nan 8.210 nan 0.000 0.419 131 K N 0.433 120.806 120.400 -0.045 0.000 2.097 131 K HA -0.232 4.088 4.320 -0.001 0.000 0.206 131 K C 1.994 178.631 176.600 0.061 0.000 1.049 131 K CA 1.342 57.637 56.287 0.014 0.000 0.933 131 K CB -0.072 32.434 32.500 0.011 0.000 0.717 131 K HN 0.129 nan 8.250 nan 0.000 0.442 132 E N 1.488 121.697 120.200 0.015 0.000 2.106 132 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 132 E C 1.788 178.388 176.600 -0.000 0.000 0.984 132 E CA 1.332 57.738 56.400 0.010 0.000 0.806 132 E CB 0.077 29.774 29.700 -0.004 0.000 0.750 132 E HN 0.147 nan 8.360 nan 0.000 0.458 133 R N -0.881 119.603 120.500 -0.027 0.000 2.096 133 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 133 R C 2.246 178.546 176.300 0.000 0.000 1.127 133 R CA 1.334 57.407 56.100 -0.046 0.000 0.968 133 R CB -0.508 29.714 30.300 -0.130 0.000 0.861 133 R HN 0.249 nan 8.270 nan 0.000 0.440 134 F N 1.411 121.282 119.950 -0.132 0.000 2.146 134 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 134 F C 2.254 178.026 175.800 -0.046 0.000 1.096 134 F CA 1.165 59.110 58.000 -0.092 0.000 1.275 134 F CB -0.346 38.592 39.000 -0.104 0.000 1.008 134 F HN -0.037 nan 8.300 nan 0.000 0.480 135 A N 0.044 122.840 122.820 -0.040 0.000 1.933 135 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 135 A C 2.143 179.641 177.584 -0.143 0.000 1.175 135 A CA 1.600 53.563 52.037 -0.124 0.000 0.628 135 A CB -0.682 18.304 19.000 -0.022 0.000 0.814 135 A HN 0.487 nan 8.150 nan 0.000 0.444 136 Q N -0.925 118.821 119.800 -0.091 0.000 2.084 136 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 136 Q C 2.100 178.047 176.000 -0.089 0.000 0.978 136 Q CA 1.359 57.117 55.803 -0.074 0.000 0.844 136 Q CB -0.644 28.066 28.738 -0.045 0.000 0.898 136 Q HN 0.598 nan 8.270 nan 0.000 0.426 137 L N 0.317 121.473 121.223 -0.113 0.000 2.083 137 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 137 L C 2.280 179.113 176.870 -0.062 0.000 1.083 137 L CA 1.508 56.309 54.840 -0.066 0.000 0.752 137 L CB -0.588 41.437 42.059 -0.056 0.000 0.899 137 L HN 0.171 nan 8.230 nan 0.000 0.433 138 C N -0.438 118.694 119.300 -0.281 0.000 2.429 138 C HA -0.170 4.290 4.460 -0.001 0.000 0.277 138 C C 2.710 177.658 174.990 -0.070 0.000 1.262 138 C CA 1.088 59.968 59.018 -0.231 0.000 1.733 138 C CB -0.869 26.640 27.740 -0.385 0.000 2.010 138 C HN 0.679 nan 8.230 nan 0.000 0.483 139 E N 1.011 121.159 120.200 -0.087 0.000 2.118 139 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 139 E C 1.820 178.385 176.600 -0.058 0.000 0.992 139 E CA 1.308 57.673 56.400 -0.058 0.000 0.804 139 E CB -0.166 29.498 29.700 -0.060 0.000 0.741 139 E HN 0.650 nan 8.360 nan 0.000 0.458 140 E N -0.718 119.437 120.200 -0.075 0.000 2.333 140 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 140 E C 1.133 177.552 176.600 -0.301 0.000 1.007 140 E CA 0.590 56.890 56.400 -0.168 0.000 0.845 140 E CB 0.029 29.616 29.700 -0.189 0.000 0.766 140 E HN 0.440 nan 8.360 nan 0.000 0.507 141 H N -1.065 117.957 119.070 -0.080 0.000 2.542 141 H HA 0.183 4.739 4.556 -0.000 0.000 0.283 141 H C 0.948 176.261 175.328 -0.025 0.000 1.059 141 H CA 0.541 56.556 56.048 -0.056 0.000 1.162 141 H CB 1.118 30.859 29.762 -0.035 0.000 1.539 141 H HN 0.263 nan 8.280 nan 0.000 0.543 142 G N 1.807 110.623 108.800 0.027 0.000 2.176 142 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 142 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 142 G C 0.096 175.010 174.900 0.023 0.000 1.024 142 G CA 0.045 45.154 45.100 0.016 0.000 0.755 142 G HN 0.361 nan 8.290 nan 0.000 0.507 143 I N 0.946 121.527 120.570 0.018 0.000 2.330 143 I HA 0.364 4.534 4.170 -0.001 0.000 0.289 143 I C 1.029 177.130 176.117 -0.026 0.000 1.001 143 I CA -0.953 60.346 61.300 -0.002 0.000 1.193 143 I CB 1.131 39.124 38.000 -0.011 0.000 1.345 143 I HN -0.028 nan 8.210 nan 0.000 0.461 144 L N 6.270 127.481 121.223 -0.020 0.000 2.483 144 L HA 0.168 4.507 4.340 -0.001 0.000 0.275 144 L C 1.688 178.543 176.870 -0.025 0.000 1.220 144 L CA 0.027 54.854 54.840 -0.022 0.000 0.833 144 L CB 0.294 42.343 42.059 -0.015 0.000 1.102 144 L HN 0.618 nan 8.230 nan 0.000 0.490 145 R N 0.937 121.423 120.500 -0.023 0.000 2.152 145 R HA -0.172 4.168 4.340 -0.001 0.000 0.232 145 R C 1.780 178.077 176.300 -0.005 0.000 1.117 145 R CA 1.578 57.669 56.100 -0.015 0.000 0.981 145 R CB -0.114 30.179 30.300 -0.010 0.000 0.870 145 R HN 0.734 nan 8.270 nan 0.000 0.451 146 E N -0.065 120.131 120.200 -0.007 0.000 2.472 146 E HA -0.149 4.201 4.350 -0.001 0.000 0.200 146 E C 0.403 177.000 176.600 -0.005 0.000 1.046 146 E CA 0.971 57.368 56.400 -0.004 0.000 0.871 146 E CB -0.141 29.555 29.700 -0.006 0.000 0.806 146 E HN 0.444 nan 8.360 nan 0.000 0.533 147 N N 0.461 119.156 118.700 -0.008 0.000 2.238 147 N HA 0.251 4.990 4.740 -0.001 0.000 0.222 147 N C -0.702 174.809 175.510 0.001 0.000 1.133 147 N CA -0.257 52.787 53.050 -0.011 0.000 0.854 147 N CB 0.630 39.106 38.487 -0.018 0.000 1.041 147 N HN 0.102 nan 8.380 nan 0.000 0.510 148 I N 1.876 122.455 120.570 0.015 0.000 2.362 148 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 148 I C -0.610 175.536 176.117 0.050 0.000 0.994 148 I CA -0.556 60.775 61.300 0.052 0.000 1.158 148 I CB 1.598 39.635 38.000 0.061 0.000 1.315 148 I HN -0.133 nan 8.210 nan 0.000 0.451 149 I N 5.189 125.788 120.570 0.048 0.000 2.382 149 I HA 0.217 4.386 4.170 -0.001 0.000 0.286 149 I C -0.285 175.846 176.117 0.023 0.000 1.002 149 I CA -0.586 60.731 61.300 0.030 0.000 1.135 149 I CB 1.497 39.506 38.000 0.015 0.000 1.288 149 I HN 0.497 nan 8.210 nan 0.000 0.448 150 D N 7.355 127.772 120.400 0.028 0.000 2.343 150 D HA 0.195 4.834 4.640 -0.001 0.000 0.255 150 D C 0.213 176.536 176.300 0.038 0.000 1.187 150 D CA 0.138 54.149 54.000 0.018 0.000 0.875 150 D CB 1.333 42.146 40.800 0.022 0.000 1.136 150 D HN 0.493 nan 8.370 nan 0.000 0.469 151 L N 3.100 124.351 121.223 0.047 0.000 2.910 151 L HA 0.028 4.367 4.340 -0.001 0.000 0.252 151 L C 2.063 179.032 176.870 0.165 0.000 1.195 151 L CA -0.148 54.773 54.840 0.135 0.000 1.003 151 L CB 0.171 42.330 42.059 0.166 0.000 1.328 151 L HN 0.332 nan 8.230 nan 0.000 0.540 152 S N -1.334 114.420 115.700 0.090 0.000 2.474 152 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 152 S C 1.296 175.936 174.600 0.067 0.000 0.997 152 S CA 0.704 58.950 58.200 0.078 0.000 0.949 152 S CB -0.197 63.025 63.200 0.037 0.000 0.766 152 S HN 0.448 nan 8.310 nan 0.000 0.517 153 N N 1.298 120.037 118.700 0.065 0.000 2.276 153 N HA 0.420 5.160 4.740 -0.001 0.000 0.212 153 N C 0.314 175.851 175.510 0.044 0.000 1.127 153 N CA 0.680 53.756 53.050 0.043 0.000 0.834 153 N CB 1.036 39.543 38.487 0.033 0.000 1.014 153 N HN 0.605 nan 8.380 nan 0.000 0.491 154 A N 0.221 123.086 122.820 0.074 0.000 2.504 154 A HA 0.091 4.410 4.320 -0.001 0.000 0.263 154 A C 0.714 178.244 177.584 -0.090 0.000 0.885 154 A CA -0.550 51.502 52.037 0.026 0.000 1.086 154 A CB -0.733 18.319 19.000 0.088 0.000 1.203 154 A HN 0.367 nan 8.150 nan 0.000 0.496 155 N N -0.584 118.131 118.700 0.025 0.000 2.280 155 N HA 0.106 4.845 4.740 -0.001 0.000 0.192 155 N C 0.268 175.787 175.510 0.015 0.000 1.109 155 N CA -0.394 52.672 53.050 0.026 0.000 0.855 155 N CB 0.342 39.082 38.487 0.422 0.000 0.974 155 N HN 0.303 nan 8.380 nan 0.000 0.482 156 R N 0.334 120.810 120.500 -0.039 0.000 2.589 156 R HA 0.436 4.776 4.340 -0.001 0.000 0.293 156 R C -0.518 175.711 176.300 -0.118 0.000 0.963 156 R CA -0.767 55.321 56.100 -0.020 0.000 0.905 156 R CB 1.761 32.057 30.300 -0.006 0.000 1.144 156 R HN 0.087 nan 8.270 nan 0.000 0.459 157 c N 0.000 118.494 118.600 -0.177 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.199 56.329 -0.217 0.000 1.963 157 c CB 0.000 42.308 42.510 -0.336 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568