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 3m3i_1_B DATA FIRST_RESID 11 DATA SEQUENCE NTAEFWIKRL QLVPHPEGGY YSEVVRSAHK VDNEEGNRRH AYTTIYFLCT DATA SEQUENCE PESPSHLHRL CSDETWMYHA GDPLQLHVIL KDPQDEDRXX XXXXXXXXXX DATA SEQUENCE XXXXXXRPKY QVYRRVLVGA RVERGELLQY TVPGGAIFGS SVAADGADGQ DATA SEQUENCE AGYSLVSCIV SPGFDYRDFE IFTQAQLMEL YPQHEAVIKQ MAYET 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.479 175.510 -0.052 0.000 1.280 11 N CA 0.000 52.841 53.050 -0.349 0.000 0.885 11 N CB 0.000 38.148 38.487 -0.565 0.000 1.341 12 T N 0.106 114.561 114.554 -0.166 0.000 2.940 12 T HA 0.669 5.020 4.350 0.001 0.000 0.288 12 T C 1.295 175.802 174.700 -0.321 0.000 1.045 12 T CA 0.110 62.148 62.100 -0.104 0.000 1.018 12 T CB 1.657 70.488 68.868 -0.063 0.000 1.151 12 T HN 0.514 nan 8.240 nan 0.000 0.529 13 A N 0.625 123.251 122.820 -0.324 0.000 1.877 13 A HA -0.084 4.236 4.320 0.001 0.000 0.216 13 A C 1.951 179.400 177.584 -0.224 0.000 1.186 13 A CA 1.742 53.564 52.037 -0.359 0.000 0.620 13 A CB -0.700 18.202 19.000 -0.163 0.000 0.822 13 A HN 0.924 nan 8.150 nan 0.000 0.443 14 E N -1.451 118.654 120.200 -0.158 0.000 2.160 14 E HA -0.197 4.153 4.350 0.001 0.000 0.195 14 E C 1.681 178.204 176.600 -0.128 0.000 0.991 14 E CA 1.251 57.569 56.400 -0.137 0.000 0.810 14 E CB -0.266 29.381 29.700 -0.088 0.000 0.742 14 E HN 0.762 nan 8.360 nan 0.000 0.466 15 F N -0.318 119.462 119.950 -0.284 0.000 2.102 15 F HA -0.191 4.336 4.527 0.000 0.000 0.298 15 F C 1.605 177.181 175.800 -0.374 0.000 1.105 15 F CA 1.523 59.298 58.000 -0.375 0.000 1.239 15 F CB -0.284 38.392 39.000 -0.539 0.000 0.991 15 F HN 0.009 nan 8.300 nan 0.000 0.474 16 W N 0.491 121.642 121.300 -0.248 0.000 2.409 16 W HA -0.020 4.640 4.660 0.000 0.000 0.299 16 W C 2.371 178.683 176.519 -0.345 0.000 1.203 16 W CA 0.818 57.959 57.345 -0.340 0.000 1.298 16 W CB -0.400 28.924 29.460 -0.227 0.000 1.127 16 W HN -0.039 nan 8.180 nan 0.000 0.528 17 I N 0.613 121.128 120.570 -0.091 0.000 2.208 17 I HA -0.355 3.815 4.170 0.001 0.000 0.245 17 I C 2.507 178.530 176.117 -0.157 0.000 1.097 17 I CA 1.510 62.712 61.300 -0.165 0.000 1.363 17 I CB -0.511 37.312 38.000 -0.294 0.000 1.051 17 I HN -0.031 nan 8.210 nan 0.000 0.413 18 K N 0.578 120.856 120.400 -0.203 0.000 2.057 18 K HA -0.122 4.199 4.320 0.001 0.000 0.206 18 K C 2.323 178.782 176.600 -0.236 0.000 1.050 18 K CA 1.245 57.410 56.287 -0.202 0.000 0.935 18 K CB 0.050 32.422 32.500 -0.214 0.000 0.715 18 K HN 0.176 nan 8.250 nan 0.000 0.439 19 R N 0.024 120.307 120.500 -0.362 0.000 2.161 19 R HA 0.089 4.429 4.340 0.001 0.000 0.213 19 R C 1.771 177.940 176.300 -0.219 0.000 1.055 19 R CA 0.566 56.440 56.100 -0.378 0.000 0.996 19 R CB 0.178 30.046 30.300 -0.720 0.000 0.901 19 R HN 0.179 nan 8.270 nan 0.000 0.456 20 L N 0.505 121.631 121.223 -0.162 0.000 2.607 20 L HA 0.130 4.470 4.340 0.001 0.000 0.228 20 L C 0.047 176.878 176.870 -0.064 0.000 1.123 20 L CA 0.092 54.863 54.840 -0.116 0.000 0.890 20 L CB 0.015 41.965 42.059 -0.182 0.000 1.103 20 L HN 0.174 nan 8.230 nan 0.000 0.468 21 Q N 0.550 120.299 119.800 -0.085 0.000 2.475 21 Q HA -0.183 4.157 4.340 0.001 0.000 0.280 21 Q C -0.264 175.704 176.000 -0.054 0.000 1.234 21 Q CA 0.347 56.109 55.803 -0.067 0.000 0.873 21 Q CB -1.949 26.755 28.738 -0.057 0.000 1.256 21 Q HN 0.504 nan 8.270 nan 0.000 0.475 22 L N 0.248 121.448 121.223 -0.038 0.000 2.452 22 L HA 0.438 4.778 4.340 0.001 0.000 0.267 22 L C 0.918 177.814 176.870 0.044 0.000 1.188 22 L CA -0.362 54.478 54.840 0.001 0.000 0.821 22 L CB 0.313 42.412 42.059 0.067 0.000 1.102 22 L HN 0.119 nan 8.230 nan 0.000 0.470 23 V N -0.576 119.373 119.914 0.057 0.000 3.126 23 V HA 0.621 4.741 4.120 0.001 0.000 0.314 23 V C -2.704 173.575 176.094 0.309 0.000 1.138 23 V CA -2.713 59.671 62.300 0.141 0.000 1.034 23 V CB 1.672 33.498 31.823 0.006 0.000 1.075 23 V HN 0.493 nan 8.190 nan 0.000 0.442 24 P HA 0.208 nan 4.420 nan 0.000 0.271 24 P C -0.830 176.616 177.300 0.244 0.000 1.226 24 P CA 0.409 63.570 63.100 0.102 0.000 0.765 24 P CB -0.051 31.655 31.700 0.010 0.000 0.835 25 H N 6.062 125.208 119.070 0.127 0.000 2.548 25 H HA 0.158 4.714 4.556 0.001 0.000 0.331 25 H C -1.467 173.811 175.328 -0.084 0.000 1.093 25 H CA -1.950 54.046 56.048 -0.086 0.000 1.367 25 H CB 0.824 30.503 29.762 -0.139 0.000 1.455 25 H HN 0.252 nan 8.280 nan 0.000 0.519 26 P HA -0.213 nan 4.420 nan 0.000 0.215 26 P C 1.115 178.531 177.300 0.193 0.000 1.163 26 P CA 2.102 65.255 63.100 0.088 0.000 0.894 26 P CB 0.099 31.777 31.700 -0.036 0.000 0.791 27 E N -0.524 119.805 120.200 0.215 0.000 2.333 27 E HA 0.097 4.447 4.350 0.001 0.000 0.198 27 E C 0.801 177.582 176.600 0.301 0.000 1.007 27 E CA 0.732 57.281 56.400 0.249 0.000 0.845 27 E CB -0.466 29.275 29.700 0.068 0.000 0.766 27 E HN 0.208 nan 8.360 nan 0.000 0.507 28 G N -0.628 108.297 108.800 0.208 0.000 2.392 28 G HA2 0.328 4.288 3.960 0.001 0.000 0.677 28 G HA3 0.328 4.288 3.960 0.001 0.000 0.677 28 G C 0.204 175.186 174.900 0.136 0.000 1.334 28 G CA -0.527 44.673 45.100 0.167 0.000 0.961 28 G HN 0.947 nan 8.290 nan 0.000 0.616 29 G N -1.136 107.673 108.800 0.015 0.000 2.725 29 G HA2 0.322 4.283 3.960 0.001 0.000 0.220 29 G HA3 0.322 4.283 3.960 0.001 0.000 0.220 29 G C -0.552 174.240 174.900 -0.179 0.000 1.357 29 G CA 0.364 45.427 45.100 -0.061 0.000 0.866 29 G HN 1.889 nan 8.290 nan 0.000 0.548 30 Y N -0.763 119.545 120.300 0.015 0.000 2.570 30 Y HA 0.793 5.343 4.550 0.001 0.000 0.345 30 Y C 0.484 176.576 175.900 0.320 0.000 1.014 30 Y CA -0.091 58.118 58.100 0.182 0.000 1.063 30 Y CB 2.217 40.720 38.460 0.071 0.000 1.272 30 Y HN 1.091 nan 8.280 nan 0.000 0.477 31 Y N -1.473 119.014 120.300 0.311 0.000 2.750 31 Y HA 0.756 5.307 4.550 0.001 0.000 0.335 31 Y C -1.413 174.600 175.900 0.188 0.000 1.252 31 Y CA -1.072 57.206 58.100 0.298 0.000 1.064 31 Y CB 1.768 40.480 38.460 0.420 0.000 1.321 31 Y HN 0.573 nan 8.280 nan 0.000 0.451 32 S N 0.418 116.020 115.700 -0.164 0.000 2.535 32 S HA 0.357 4.828 4.470 0.001 0.000 0.272 32 S C -1.944 172.579 174.600 -0.129 0.000 1.149 32 S CA -0.783 57.206 58.200 -0.351 0.000 0.888 32 S CB 1.576 64.736 63.200 -0.066 0.000 1.110 32 S HN 0.751 nan 8.310 nan 0.000 0.463 33 E N 2.332 122.433 120.200 -0.165 0.000 2.338 33 E HA 0.325 4.675 4.350 0.001 0.000 0.272 33 E C 0.260 176.809 176.600 -0.086 0.000 1.029 33 E CA -0.465 55.899 56.400 -0.059 0.000 0.872 33 E CB 1.343 31.023 29.700 -0.034 0.000 1.015 33 E HN 0.442 nan 8.360 nan 0.000 0.417 34 V N 2.523 122.366 119.914 -0.120 0.000 2.868 34 V HA 0.073 4.193 4.120 0.001 0.000 0.227 34 V C 0.357 176.404 176.094 -0.078 0.000 1.136 34 V CA 0.190 62.404 62.300 -0.144 0.000 1.206 34 V CB 0.694 32.322 31.823 -0.325 0.000 0.997 34 V HN 0.586 nan 8.190 nan 0.000 0.505 35 V N -0.986 118.893 119.914 -0.058 0.000 3.007 35 V HA 0.753 4.874 4.120 0.001 0.000 0.311 35 V C -1.059 174.975 176.094 -0.099 0.000 1.120 35 V CA -0.956 61.325 62.300 -0.031 0.000 0.980 35 V CB 2.199 34.060 31.823 0.063 0.000 1.033 35 V HN 0.389 nan 8.190 nan 0.000 0.429 36 R N 1.261 121.637 120.500 -0.206 0.000 2.513 36 R HA 0.630 4.970 4.340 0.001 0.000 0.301 36 R C -0.182 175.865 176.300 -0.422 0.000 0.968 36 R CA -0.348 55.503 56.100 -0.416 0.000 0.872 36 R CB 2.002 31.976 30.300 -0.543 0.000 1.177 36 R HN 0.995 nan 8.270 nan 0.000 0.444 37 S N 1.831 117.072 115.700 -0.766 0.000 2.558 37 S HA 0.015 4.485 4.470 0.001 0.000 0.293 37 S C 1.369 175.961 174.600 -0.013 0.000 1.292 37 S CA 0.328 58.259 58.200 -0.448 0.000 1.063 37 S CB 0.809 63.723 63.200 -0.477 0.000 0.831 37 S HN 0.734 nan 8.310 nan 0.000 0.499 38 A N 4.287 127.137 122.820 0.051 0.000 1.930 38 A HA 0.004 4.325 4.320 0.001 0.000 0.217 38 A C 0.976 178.613 177.584 0.088 0.000 1.175 38 A CA 1.244 53.335 52.037 0.090 0.000 0.627 38 A CB -0.917 18.131 19.000 0.080 0.000 0.815 38 A HN 0.989 nan 8.150 nan 0.000 0.443 39 H N 0.672 119.753 119.070 0.019 0.000 2.732 39 H HA 0.445 5.001 4.556 0.000 0.000 0.351 39 H C -0.161 175.151 175.328 -0.026 0.000 1.090 39 H CA 0.434 56.486 56.048 0.007 0.000 1.431 39 H CB 0.401 30.186 29.762 0.037 0.000 1.447 39 H HN 0.191 nan 8.280 nan 0.000 0.582 40 K N 3.659 123.665 120.400 -0.657 0.000 2.267 40 K HA 0.514 4.835 4.320 0.001 0.000 0.246 40 K C -1.112 175.174 176.600 -0.524 0.000 0.954 40 K CA -1.063 54.936 56.287 -0.479 0.000 0.824 40 K CB 2.334 34.612 32.500 -0.370 0.000 1.167 40 K HN 0.483 nan 8.250 nan 0.000 0.431 41 V N -2.066 117.705 119.914 -0.239 0.000 3.181 41 V HA 0.480 4.600 4.120 0.001 0.000 0.308 41 V C -1.202 174.848 176.094 -0.074 0.000 1.214 41 V CA -1.098 61.135 62.300 -0.112 0.000 1.053 41 V CB 2.110 33.938 31.823 0.008 0.000 1.069 41 V HN 0.567 nan 8.190 nan 0.000 0.441 42 D N 3.020 123.398 120.400 -0.037 0.000 2.264 42 D HA 0.362 5.002 4.640 0.001 0.000 0.250 42 D C -0.011 176.284 176.300 -0.009 0.000 1.113 42 D CA 0.133 54.117 54.000 -0.028 0.000 0.871 42 D CB 1.458 42.246 40.800 -0.019 0.000 1.167 42 D HN 0.885 nan 8.370 nan 0.000 0.447 43 N N 0.970 119.664 118.700 -0.011 0.000 2.495 43 N HA 0.036 4.777 4.740 0.001 0.000 0.294 43 N C 0.599 176.113 175.510 0.006 0.000 1.276 43 N CA -0.248 52.804 53.050 0.005 0.000 0.973 43 N CB 0.436 38.926 38.487 0.005 0.000 1.143 43 N HN 0.050 nan 8.380 nan 0.000 0.589 44 E N -0.625 119.584 120.200 0.014 0.000 2.268 44 E HA -0.093 4.257 4.350 0.001 0.000 0.195 44 E C 0.356 176.962 176.600 0.011 0.000 0.995 44 E CA 1.162 57.571 56.400 0.015 0.000 0.836 44 E CB -0.091 29.622 29.700 0.022 0.000 0.763 44 E HN 0.688 nan 8.360 nan 0.000 0.491 45 E N -1.029 119.175 120.200 0.006 0.000 2.465 45 E HA 0.210 4.560 4.350 0.001 0.000 0.195 45 E C 0.672 177.268 176.600 -0.007 0.000 1.028 45 E CA 0.246 56.647 56.400 0.002 0.000 0.899 45 E CB 0.790 30.491 29.700 0.002 0.000 1.032 45 E HN 0.273 nan 8.360 nan 0.000 0.468 46 G N 1.544 110.338 108.800 -0.009 0.000 2.159 46 G HA2 -0.245 3.715 3.960 0.001 0.000 0.256 46 G HA3 -0.245 3.715 3.960 0.001 0.000 0.256 46 G C 0.036 174.920 174.900 -0.026 0.000 0.977 46 G CA -0.183 44.908 45.100 -0.015 0.000 0.652 46 G HN 0.188 nan 8.290 nan 0.000 0.531 47 N N 0.348 119.029 118.700 -0.032 0.000 2.515 47 N HA 0.445 5.185 4.740 0.001 0.000 0.279 47 N C 0.364 175.839 175.510 -0.058 0.000 1.164 47 N CA -0.370 52.652 53.050 -0.047 0.000 0.982 47 N CB 0.546 39.000 38.487 -0.055 0.000 1.170 47 N HN 0.110 nan 8.380 nan 0.000 0.474 48 R N 1.999 122.454 120.500 -0.076 0.000 2.298 48 R HA 0.341 4.681 4.340 0.001 0.000 0.310 48 R C 0.159 176.387 176.300 -0.120 0.000 1.068 48 R CA -0.215 55.823 56.100 -0.103 0.000 0.957 48 R CB 0.437 30.665 30.300 -0.120 0.000 1.003 48 R HN 0.408 nan 8.270 nan 0.000 0.454 49 R N 1.206 121.632 120.500 -0.124 0.000 2.808 49 R HA 0.339 4.679 4.340 0.001 0.000 0.272 49 R C -0.062 176.148 176.300 -0.150 0.000 0.995 49 R CA -0.954 55.086 56.100 -0.099 0.000 0.917 49 R CB 1.318 31.607 30.300 -0.019 0.000 1.217 49 R HN 0.612 nan 8.270 nan 0.000 0.471 50 H N 0.532 119.560 119.070 -0.070 0.000 2.948 50 H HA -0.018 4.538 4.556 0.001 0.000 0.351 50 H C 1.227 176.520 175.328 -0.059 0.000 1.079 50 H CA 0.776 56.765 56.048 -0.098 0.000 1.407 50 H CB 0.833 30.513 29.762 -0.138 0.000 1.373 50 H HN 0.755 nan 8.280 nan 0.000 0.605 51 A N 3.743 126.603 122.820 0.066 0.000 1.917 51 A HA -0.167 4.153 4.320 0.001 0.000 0.219 51 A C 0.371 178.097 177.584 0.235 0.000 1.182 51 A CA 1.947 54.089 52.037 0.175 0.000 0.633 51 A CB -0.557 18.635 19.000 0.320 0.000 0.819 51 A HN 0.752 nan 8.150 nan 0.000 0.448 52 Y N -3.348 117.027 120.300 0.126 0.000 2.581 52 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 52 Y C -0.564 175.384 175.900 0.080 0.000 1.108 52 Y CA -0.852 57.301 58.100 0.089 0.000 1.033 52 Y CB 0.597 39.089 38.460 0.053 0.000 1.318 52 Y HN 0.109 nan 8.280 nan 0.000 0.459 53 T N -0.533 114.097 114.554 0.127 0.000 2.893 53 T HA 0.783 5.134 4.350 0.001 0.000 0.291 53 T C -0.596 174.179 174.700 0.125 0.000 1.028 53 T CA -0.311 61.814 62.100 0.041 0.000 0.995 53 T CB 1.672 70.570 68.868 0.051 0.000 1.051 53 T HN 1.255 nan 8.240 nan 0.000 0.470 54 T N -0.011 114.581 114.554 0.064 0.000 2.900 54 T HA 0.776 5.127 4.350 0.001 0.000 0.295 54 T C -0.351 174.300 174.700 -0.082 0.000 1.044 54 T CA -0.986 61.114 62.100 -0.001 0.000 0.995 54 T CB 1.223 70.097 68.868 0.010 0.000 1.072 54 T HN 1.187 nan 8.240 nan 0.000 0.473 55 I N -0.982 119.519 120.570 -0.115 0.000 2.969 55 I HA 0.692 4.862 4.170 0.001 0.000 0.307 55 I C -1.645 174.410 176.117 -0.104 0.000 1.149 55 I CA -1.785 59.467 61.300 -0.080 0.000 1.008 55 I CB 1.835 39.891 38.000 0.092 0.000 1.232 55 I HN 0.568 nan 8.210 nan 0.000 0.435 56 Y N 2.954 123.327 120.300 0.121 0.000 2.299 56 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 56 Y C -0.548 175.520 175.900 0.281 0.000 1.164 56 Y CA -0.330 57.861 58.100 0.152 0.000 1.234 56 Y CB 0.999 39.508 38.460 0.081 0.000 1.219 56 Y HN 0.468 nan 8.280 nan 0.000 0.497 57 F N 4.650 124.765 119.950 0.276 0.000 2.539 57 F HA 0.607 5.135 4.527 0.000 0.000 0.318 57 F C -1.840 174.124 175.800 0.275 0.000 1.135 57 F CA -1.361 56.802 58.000 0.271 0.000 0.915 57 F CB 1.058 40.165 39.000 0.178 0.000 1.176 57 F HN 0.409 nan 8.300 nan 0.000 0.440 58 L N 7.567 128.600 121.223 -0.316 0.000 2.349 58 L HA 0.621 4.961 4.340 0.001 0.000 0.278 58 L C -1.413 175.222 176.870 -0.391 0.000 0.996 58 L CA -0.288 54.422 54.840 -0.215 0.000 0.825 58 L CB 1.172 43.226 42.059 -0.009 0.000 1.243 58 L HN 0.874 nan 8.230 nan 0.000 0.412 59 C N 3.850 122.997 119.300 -0.255 0.000 2.411 59 C HA 0.926 5.387 4.460 0.001 0.000 0.330 59 C C 0.459 175.526 174.990 0.129 0.000 1.224 59 C CA 0.161 59.127 59.018 -0.087 0.000 1.770 59 C CB 1.072 28.841 27.740 0.048 0.000 2.297 59 C HN 0.955 nan 8.230 nan 0.000 0.507 60 T N 2.602 117.256 114.554 0.168 0.000 2.888 60 T HA 0.601 4.951 4.350 0.001 0.000 0.288 60 T C -2.421 172.359 174.700 0.133 0.000 1.063 60 T CA -1.257 60.954 62.100 0.186 0.000 1.010 60 T CB 1.543 70.550 68.868 0.232 0.000 1.214 60 T HN 0.328 nan 8.240 nan 0.000 0.533 61 P HA 0.100 nan 4.420 nan 0.000 0.220 61 P C 1.153 178.497 177.300 0.074 0.000 1.152 61 P CA 0.774 63.925 63.100 0.085 0.000 0.812 61 P CB 0.148 31.895 31.700 0.078 0.000 0.792 62 E N -1.115 119.140 120.200 0.092 0.000 2.285 62 E HA 0.027 4.378 4.350 0.001 0.000 0.194 62 E C 0.533 177.181 176.600 0.080 0.000 0.997 62 E CA 0.616 57.068 56.400 0.086 0.000 0.845 62 E CB -0.028 29.732 29.700 0.100 0.000 0.782 62 E HN 0.001 nan 8.360 nan 0.000 0.491 63 S N 1.717 117.469 115.700 0.088 0.000 2.080 63 S HA 0.218 4.688 4.470 0.001 0.000 0.162 63 S C -2.528 172.096 174.600 0.039 0.000 1.618 63 S CA -1.680 56.552 58.200 0.054 0.000 1.200 63 S CB 0.493 63.704 63.200 0.018 0.000 1.135 63 S HN -0.002 nan 8.310 nan 0.000 0.455 64 P HA 0.231 nan 4.420 nan 0.000 0.276 64 P C -0.479 176.767 177.300 -0.089 0.000 1.261 64 P CA -0.455 62.616 63.100 -0.048 0.000 0.800 64 P CB 0.919 32.526 31.700 -0.156 0.000 1.066 65 S N -0.050 115.656 115.700 0.010 0.000 2.475 65 S HA 0.272 4.743 4.470 0.001 0.000 0.281 65 S C -0.182 174.319 174.600 -0.165 0.000 1.198 65 S CA -0.272 57.938 58.200 0.016 0.000 1.063 65 S CB -0.511 62.788 63.200 0.165 0.000 0.972 65 S HN 0.327 nan 8.310 nan 0.000 0.486 66 H N 2.457 121.444 119.070 -0.138 0.000 2.581 66 H HA 0.359 4.915 4.556 0.000 0.000 0.369 66 H C 0.054 175.342 175.328 -0.067 0.000 1.351 66 H CA -0.440 55.455 56.048 -0.255 0.000 1.434 66 H CB 0.367 29.692 29.762 -0.729 0.000 1.558 66 H HN 0.506 nan 8.280 nan 0.000 0.608 67 L N 3.133 124.391 121.223 0.058 0.000 2.410 67 L HA 0.145 4.485 4.340 0.001 0.000 0.273 67 L C 0.449 177.442 176.870 0.206 0.000 1.152 67 L CA 0.141 55.022 54.840 0.068 0.000 0.855 67 L CB -0.155 41.921 42.059 0.028 0.000 1.129 67 L HN 0.761 nan 8.230 nan 0.000 0.463 68 H N 3.585 122.586 119.070 -0.115 0.000 2.984 68 H HA 0.637 5.193 4.556 0.001 0.000 0.277 68 H C -1.432 173.820 175.328 -0.127 0.000 1.502 68 H CA -1.258 54.650 56.048 -0.233 0.000 1.195 68 H CB 2.156 31.505 29.762 -0.689 0.000 1.866 68 H HN 0.514 nan 8.280 nan 0.000 0.594 69 R N 1.004 121.382 120.500 -0.203 0.000 2.536 69 R HA 0.434 4.775 4.340 0.001 0.000 0.269 69 R C -1.617 174.757 176.300 0.124 0.000 1.113 69 R CA -0.468 55.680 56.100 0.080 0.000 0.948 69 R CB 1.895 32.372 30.300 0.295 0.000 1.237 69 R HN 0.611 nan 8.270 nan 0.000 0.441 70 L N 2.024 123.445 121.223 0.330 0.000 2.421 70 L HA 0.530 4.870 4.340 0.001 0.000 0.267 70 L C 1.304 178.297 176.870 0.205 0.000 1.036 70 L CA -0.816 54.204 54.840 0.301 0.000 0.829 70 L CB 1.472 43.800 42.059 0.448 0.000 1.437 70 L HN 0.924 nan 8.230 nan 0.000 0.488 71 C N -3.137 116.253 119.300 0.150 0.000 3.392 71 C HA 0.422 4.882 4.460 0.001 0.000 0.301 71 C C 0.707 175.751 174.990 0.090 0.000 1.354 71 C CA -0.468 58.613 59.018 0.105 0.000 1.732 71 C CB -0.342 27.438 27.740 0.067 0.000 2.269 71 C HN 0.572 nan 8.230 nan 0.000 0.673 72 S N 1.573 117.342 115.700 0.115 0.000 2.607 72 S HA 0.511 4.981 4.470 0.001 0.000 0.303 72 S C -1.192 173.465 174.600 0.094 0.000 1.086 72 S CA -0.221 58.036 58.200 0.095 0.000 0.995 72 S CB 1.147 64.410 63.200 0.105 0.000 1.084 72 S HN 0.426 nan 8.310 nan 0.000 0.507 73 D N 2.129 122.560 120.400 0.051 0.000 2.443 73 D HA 0.126 4.766 4.640 0.001 0.000 0.239 73 D C 0.026 176.354 176.300 0.045 0.000 1.136 73 D CA 0.483 54.490 54.000 0.013 0.000 0.879 73 D CB 0.410 41.199 40.800 -0.017 0.000 1.195 73 D HN 0.471 nan 8.370 nan 0.000 0.443 74 E N 0.704 120.918 120.200 0.024 0.000 2.191 74 E HA 0.281 4.631 4.350 0.001 0.000 0.263 74 E C -1.050 175.581 176.600 0.051 0.000 0.881 74 E CA -0.627 55.800 56.400 0.044 0.000 0.757 74 E CB 0.937 30.720 29.700 0.138 0.000 1.147 74 E HN 0.215 nan 8.360 nan 0.000 0.414 75 T N 3.570 118.112 114.554 -0.020 0.000 2.875 75 T HA 0.364 4.715 4.350 0.001 0.000 0.284 75 T C -1.000 173.675 174.700 -0.041 0.000 0.995 75 T CA -0.344 61.780 62.100 0.041 0.000 1.060 75 T CB 0.423 69.287 68.868 -0.006 0.000 0.967 75 T HN 0.314 nan 8.240 nan 0.000 0.476 76 W N 2.138 123.452 121.300 0.023 0.000 2.666 76 W HA 0.721 5.381 4.660 0.001 0.000 0.334 76 W C -0.364 176.176 176.519 0.036 0.000 1.051 76 W CA -0.879 56.500 57.345 0.056 0.000 1.224 76 W CB 1.278 30.805 29.460 0.110 0.000 1.405 76 W HN 0.322 nan 8.180 nan 0.000 0.513 77 M N 3.144 122.845 119.600 0.168 0.000 2.151 77 M HA 0.232 4.712 4.480 0.001 0.000 0.290 77 M C -1.079 175.161 176.300 -0.100 0.000 0.965 77 M CA -0.852 54.458 55.300 0.017 0.000 0.930 77 M CB 1.364 33.902 32.600 -0.104 0.000 1.560 77 M HN 0.383 nan 8.290 nan 0.000 0.438 78 Y N 3.629 123.874 120.300 -0.092 0.000 2.526 78 Y HA 0.075 4.626 4.550 0.001 0.000 0.330 78 Y C 0.402 176.201 175.900 -0.168 0.000 1.156 78 Y CA 1.067 59.112 58.100 -0.092 0.000 1.419 78 Y CB 0.475 38.931 38.460 -0.007 0.000 1.250 78 Y HN 0.733 nan 8.280 nan 0.000 0.540 79 H N 3.745 122.387 119.070 -0.713 0.000 2.326 79 H HA 0.537 5.094 4.556 0.001 0.000 0.272 79 H C -0.252 174.523 175.328 -0.922 0.000 0.949 79 H CA 0.746 56.418 56.048 -0.627 0.000 1.175 79 H CB 0.410 29.944 29.762 -0.382 0.000 1.462 79 H HN 0.577 nan 8.280 nan 0.000 0.514 80 A N -0.461 121.823 122.820 -0.892 0.000 2.608 80 A HA 0.584 4.904 4.320 0.001 0.000 0.292 80 A C 0.116 177.547 177.584 -0.254 0.000 1.066 80 A CA 0.062 51.852 52.037 -0.411 0.000 0.676 80 A CB 1.197 20.149 19.000 -0.080 0.000 1.277 80 A HN 0.692 nan 8.150 nan 0.000 0.413 81 G N 0.538 109.284 108.800 -0.090 0.000 2.512 81 G HA2 0.127 4.087 3.960 0.001 0.000 0.210 81 G HA3 0.127 4.087 3.960 0.001 0.000 0.210 81 G C -0.857 173.970 174.900 -0.121 0.000 1.295 81 G CA -0.093 44.715 45.100 -0.487 0.000 0.934 81 G HN 0.997 nan 8.290 nan 0.000 0.554 82 D N 2.442 122.706 120.400 -0.227 0.000 2.360 82 D HA 0.439 5.079 4.640 0.001 0.000 0.242 82 D C -1.766 174.534 176.300 -0.001 0.000 1.184 82 D CA -0.207 53.748 54.000 -0.075 0.000 0.930 82 D CB 0.520 41.279 40.800 -0.069 0.000 1.161 82 D HN 0.299 nan 8.370 nan 0.000 0.447 83 P HA 0.067 nan 4.420 nan 0.000 0.269 83 P C -0.338 176.960 177.300 -0.004 0.000 1.215 83 P CA -0.409 62.649 63.100 -0.070 0.000 0.780 83 P CB 0.619 32.238 31.700 -0.135 0.000 0.898 84 L N 2.669 123.908 121.223 0.026 0.000 2.264 84 L HA 0.233 4.573 4.340 0.001 0.000 0.289 84 L C 0.308 177.137 176.870 -0.069 0.000 1.044 84 L CA -0.057 54.809 54.840 0.043 0.000 0.807 84 L CB 0.586 42.728 42.059 0.139 0.000 1.192 84 L HN 0.252 nan 8.230 nan 0.000 0.425 85 Q N 5.629 125.394 119.800 -0.057 0.000 2.323 85 Q HA 0.343 4.683 4.340 0.001 0.000 0.257 85 Q C -1.079 174.785 176.000 -0.226 0.000 1.022 85 Q CA -0.047 55.654 55.803 -0.170 0.000 0.919 85 Q CB 1.035 29.709 28.738 -0.107 0.000 1.220 85 Q HN 0.602 nan 8.270 nan 0.000 0.427 86 L N 4.097 125.088 121.223 -0.387 0.000 2.264 86 L HA 0.292 4.632 4.340 0.001 0.000 0.289 86 L C -0.110 176.510 176.870 -0.418 0.000 1.044 86 L CA -0.474 54.142 54.840 -0.373 0.000 0.807 86 L CB 0.619 42.361 42.059 -0.528 0.000 1.192 86 L HN 0.559 nan 8.230 nan 0.000 0.425 87 H N 4.225 123.230 119.070 -0.108 0.000 2.661 87 H HA 0.289 4.845 4.556 0.000 0.000 0.290 87 H C -0.808 174.527 175.328 0.011 0.000 1.082 87 H CA -0.512 55.536 56.048 0.000 0.000 1.234 87 H CB 1.463 31.319 29.762 0.157 0.000 1.387 87 H HN 0.215 nan 8.280 nan 0.000 0.476 88 V N 6.274 126.121 119.914 -0.112 0.000 2.334 88 V HA 0.225 4.345 4.120 0.001 0.000 0.281 88 V C 0.447 176.519 176.094 -0.036 0.000 1.016 88 V CA -0.571 61.699 62.300 -0.050 0.000 0.832 88 V CB 1.298 33.049 31.823 -0.121 0.000 0.999 88 V HN 0.590 nan 8.190 nan 0.000 0.439 89 I N 6.232 126.831 120.570 0.048 0.000 2.306 89 I HA 0.341 4.511 4.170 0.001 0.000 0.288 89 I C -0.102 176.044 176.117 0.050 0.000 1.036 89 I CA -0.216 61.068 61.300 -0.026 0.000 1.221 89 I CB 0.816 38.674 38.000 -0.237 0.000 1.385 89 I HN 0.379 nan 8.210 nan 0.000 0.472 90 L N 6.511 127.738 121.223 0.006 0.000 2.397 90 L HA 0.215 4.555 4.340 0.001 0.000 0.271 90 L C 1.554 178.326 176.870 -0.164 0.000 1.148 90 L CA -0.018 54.802 54.840 -0.033 0.000 0.825 90 L CB 0.800 42.826 42.059 -0.056 0.000 1.117 90 L HN 0.613 nan 8.230 nan 0.000 0.456 91 K N 1.224 121.427 120.400 -0.329 0.000 1.967 91 K HA -0.050 4.270 4.320 0.001 0.000 0.212 91 K C 0.082 176.382 176.600 -0.501 0.000 1.044 91 K CA 1.160 56.940 56.287 -0.845 0.000 0.942 91 K CB 0.260 32.431 32.500 -0.548 0.000 0.726 91 K HN 0.654 nan 8.250 nan 0.000 0.440 92 D N -0.265 119.975 120.400 -0.268 0.000 2.392 92 D HA 0.199 4.840 4.640 0.001 0.000 0.246 92 D C -2.479 173.754 176.300 -0.111 0.000 1.013 92 D CA -1.858 52.047 54.000 -0.159 0.000 0.993 92 D CB 1.235 41.966 40.800 -0.114 0.000 1.219 92 D HN -0.047 nan 8.370 nan 0.000 0.538 93 P HA 0.053 nan 4.420 nan 0.000 0.248 93 P C -0.178 177.089 177.300 -0.054 0.000 1.550 93 P CA 0.585 63.653 63.100 -0.053 0.000 1.252 93 P CB -0.298 31.380 31.700 -0.037 0.000 1.869 94 Q N 0.038 119.799 119.800 -0.065 0.000 2.246 94 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 94 Q C 0.846 176.805 176.000 -0.068 0.000 0.883 94 Q CA -0.008 55.756 55.803 -0.065 0.000 0.952 94 Q CB 0.249 28.943 28.738 -0.072 0.000 1.078 94 Q HN 0.308 nan 8.270 nan 0.000 0.493 95 D N 1.115 121.478 120.400 -0.062 0.000 2.219 95 D HA -0.139 4.501 4.640 0.001 0.000 0.205 95 D C 1.363 177.627 176.300 -0.060 0.000 0.970 95 D CA 0.961 54.919 54.000 -0.070 0.000 0.851 95 D CB 0.366 41.142 40.800 -0.039 0.000 0.943 95 D HN 0.272 nan 8.370 nan 0.000 0.488 96 E N 0.659 120.832 120.200 -0.046 0.000 2.230 96 E HA -0.077 4.273 4.350 0.001 0.000 0.192 96 E C 1.304 177.881 176.600 -0.038 0.000 0.987 96 E CA 0.452 56.829 56.400 -0.038 0.000 0.841 96 E CB -0.159 29.522 29.700 -0.030 0.000 0.783 96 E HN 0.288 nan 8.360 nan 0.000 0.481 97 D N 1.297 121.671 120.400 -0.042 0.000 2.218 97 D HA -0.089 4.552 4.640 0.001 0.000 0.204 97 D C 1.071 177.346 176.300 -0.041 0.000 0.976 97 D CA 0.921 54.898 54.000 -0.038 0.000 0.853 97 D CB 0.042 40.818 40.800 -0.039 0.000 0.939 97 D HN 0.276 nan 8.370 nan 0.000 0.481 118 P HA 0.407 nan 4.420 nan 0.000 0.264 118 P C 0.079 177.392 177.300 0.022 0.000 1.183 118 P CA 0.250 63.375 63.100 0.043 0.000 0.763 118 P CB 1.100 32.831 31.700 0.052 0.000 0.807 119 K N 1.039 121.463 120.400 0.040 0.000 2.139 119 K HA 0.433 4.753 4.320 0.001 0.000 0.243 119 K C 0.060 176.656 176.600 -0.008 0.000 0.983 119 K CA -0.597 55.627 56.287 -0.106 0.000 0.890 119 K CB -0.210 32.162 32.500 -0.213 0.000 1.090 119 K HN 0.514 nan 8.250 nan 0.000 0.445 120 Y N -0.915 119.349 120.300 -0.060 0.000 4.409 120 Y HA -0.279 4.271 4.550 0.000 0.000 0.228 120 Y C 1.615 177.600 175.900 0.142 0.000 1.108 120 Y CA 1.211 59.231 58.100 -0.135 0.000 1.955 120 Y CB -2.793 35.311 38.460 -0.593 0.000 1.615 120 Y HN 0.809 nan 8.280 nan 0.000 0.665 121 Q N -0.660 119.263 119.800 0.204 0.000 2.311 121 Q HA 0.080 4.420 4.340 0.001 0.000 0.203 121 Q C 0.248 176.420 176.000 0.287 0.000 0.954 121 Q CA 1.104 57.044 55.803 0.228 0.000 0.885 121 Q CB 0.399 29.200 28.738 0.105 0.000 0.963 121 Q HN 0.265 nan 8.270 nan 0.000 0.471 122 V N 0.902 120.935 119.914 0.198 0.000 2.448 122 V HA 0.231 4.351 4.120 0.001 0.000 0.295 122 V C -1.127 175.046 176.094 0.132 0.000 1.025 122 V CA -0.903 61.489 62.300 0.153 0.000 0.859 122 V CB 0.992 32.846 31.823 0.053 0.000 0.988 122 V HN 0.082 nan 8.190 nan 0.000 0.431 123 Y N 5.822 126.143 120.300 0.035 0.000 2.352 123 Y HA 0.708 5.258 4.550 0.001 0.000 0.339 123 Y C -0.046 175.834 175.900 -0.033 0.000 0.992 123 Y CA -0.841 57.235 58.100 -0.041 0.000 1.100 123 Y CB 1.233 39.695 38.460 0.004 0.000 1.192 123 Y HN 0.545 nan 8.280 nan 0.000 0.458 124 R N 5.448 125.483 120.500 -0.775 0.000 2.599 124 R HA 0.408 4.748 4.340 0.001 0.000 0.295 124 R C -1.102 174.600 176.300 -0.997 0.000 0.963 124 R CA -1.159 54.524 56.100 -0.696 0.000 0.883 124 R CB 2.379 32.455 30.300 -0.372 0.000 1.171 124 R HN 0.760 nan 8.270 nan 0.000 0.450 125 R N 2.433 122.496 120.500 -0.728 0.000 2.229 125 R HA 0.380 4.721 4.340 0.001 0.000 0.328 125 R C -1.151 174.864 176.300 -0.475 0.000 1.009 125 R CA -0.351 55.407 56.100 -0.570 0.000 0.864 125 R CB 1.025 31.121 30.300 -0.341 0.000 1.085 125 R HN 0.310 nan 8.270 nan 0.000 0.453 126 V N 6.608 126.196 119.914 -0.542 0.000 2.604 126 V HA 0.350 4.470 4.120 0.001 0.000 0.305 126 V C -0.252 175.578 176.094 -0.439 0.000 1.043 126 V CA -0.854 61.114 62.300 -0.552 0.000 0.888 126 V CB 1.962 33.219 31.823 -0.943 0.000 0.995 126 V HN 0.724 nan 8.190 nan 0.000 0.429 127 L N 5.197 126.225 121.223 -0.325 0.000 2.262 127 L HA 0.473 4.813 4.340 0.001 0.000 0.288 127 L C -0.458 176.290 176.870 -0.204 0.000 1.035 127 L CA -0.596 54.100 54.840 -0.240 0.000 0.820 127 L CB 1.621 43.566 42.059 -0.190 0.000 1.204 127 L HN 0.380 nan 8.230 nan 0.000 0.424 128 V N 3.524 123.342 119.914 -0.159 0.000 2.408 128 V HA 0.749 4.869 4.120 0.001 0.000 0.267 128 V C 0.675 176.697 176.094 -0.121 0.000 1.047 128 V CA -0.065 62.197 62.300 -0.063 0.000 0.937 128 V CB 0.608 32.469 31.823 0.064 0.000 0.999 128 V HN 0.946 nan 8.190 nan 0.000 0.472 129 G N 3.149 111.779 108.800 -0.282 0.000 2.488 129 G HA2 0.560 4.520 3.960 0.001 0.000 0.301 129 G HA3 0.560 4.520 3.960 0.001 0.000 0.301 129 G C 0.067 174.566 174.900 -0.668 0.000 1.339 129 G CA 0.078 44.703 45.100 -0.793 0.000 0.803 129 G HN 0.715 nan 8.290 nan 0.000 0.482 130 A N -0.736 121.633 122.820 -0.750 0.000 2.220 130 A HA 0.337 4.657 4.320 0.001 0.000 0.211 130 A C 1.288 178.779 177.584 -0.154 0.000 1.176 130 A CA 0.219 52.088 52.037 -0.280 0.000 0.834 130 A CB -0.000 18.942 19.000 -0.097 0.000 0.868 130 A HN 0.405 nan 8.150 nan 0.000 0.488 131 R N 0.857 121.249 120.500 -0.180 0.000 3.266 131 R HA 0.192 4.532 4.340 0.001 0.000 0.224 131 R C 1.113 177.358 176.300 -0.091 0.000 1.525 131 R CA 0.175 56.210 56.100 -0.108 0.000 1.364 131 R CB 0.235 30.474 30.300 -0.102 0.000 1.276 131 R HN 0.335 nan 8.270 nan 0.000 0.660 132 V N -0.703 119.171 119.914 -0.067 0.000 2.913 132 V HA -0.194 3.927 4.120 0.001 0.000 0.260 132 V C 1.924 177.992 176.094 -0.044 0.000 1.098 132 V CA 1.561 63.830 62.300 -0.052 0.000 1.121 132 V CB -0.393 31.412 31.823 -0.030 0.000 0.714 132 V HN 0.614 nan 8.190 nan 0.000 0.487 133 E N 1.674 121.849 120.200 -0.041 0.000 2.358 133 E HA -0.163 4.188 4.350 0.001 0.000 0.195 133 E C 1.868 178.443 176.600 -0.041 0.000 1.010 133 E CA 0.802 57.181 56.400 -0.035 0.000 0.856 133 E CB -0.276 29.407 29.700 -0.028 0.000 0.795 133 E HN 0.652 nan 8.360 nan 0.000 0.504 134 R N -0.091 120.378 120.500 -0.053 0.000 2.393 134 R HA 0.185 4.525 4.340 0.001 0.000 0.244 134 R C 0.754 177.013 176.300 -0.067 0.000 0.920 134 R CA 0.438 56.503 56.100 -0.057 0.000 1.076 134 R CB 0.673 30.935 30.300 -0.064 0.000 1.119 134 R HN 0.382 nan 8.270 nan 0.000 0.524 135 G N 1.306 110.065 108.800 -0.067 0.000 2.176 135 G HA2 -0.262 3.698 3.960 0.001 0.000 0.232 135 G HA3 -0.262 3.698 3.960 0.001 0.000 0.232 135 G C -0.165 174.679 174.900 -0.093 0.000 0.986 135 G CA -0.312 44.744 45.100 -0.074 0.000 0.643 135 G HN 0.375 nan 8.290 nan 0.000 0.522 136 E N -0.155 119.983 120.200 -0.104 0.000 2.366 136 E HA 0.573 4.924 4.350 0.001 0.000 0.266 136 E C 0.045 176.584 176.600 -0.103 0.000 1.051 136 E CA -0.164 56.158 56.400 -0.130 0.000 0.884 136 E CB 1.140 30.739 29.700 -0.168 0.000 1.006 136 E HN 0.307 nan 8.360 nan 0.000 0.417 137 L N 3.287 124.455 121.223 -0.093 0.000 2.333 137 L HA 0.203 4.543 4.340 0.001 0.000 0.280 137 L C 1.068 177.940 176.870 0.003 0.000 1.004 137 L CA -0.357 54.467 54.840 -0.027 0.000 0.820 137 L CB 1.164 43.233 42.059 0.017 0.000 1.247 137 L HN 0.557 nan 8.230 nan 0.000 0.416 138 L N 1.610 122.848 121.223 0.026 0.000 2.083 138 L HA -0.083 4.258 4.340 0.001 0.000 0.209 138 L C 0.910 177.854 176.870 0.123 0.000 1.083 138 L CA 1.471 56.359 54.840 0.080 0.000 0.752 138 L CB -0.076 42.033 42.059 0.083 0.000 0.899 138 L HN 0.654 nan 8.230 nan 0.000 0.433 139 Q N -1.176 118.692 119.800 0.113 0.000 2.372 139 Q HA 0.324 4.664 4.340 0.001 0.000 0.273 139 Q C -1.897 174.220 176.000 0.195 0.000 1.078 139 Q CA -0.632 55.254 55.803 0.139 0.000 0.806 139 Q CB 2.473 31.261 28.738 0.083 0.000 1.332 139 Q HN 0.023 nan 8.270 nan 0.000 0.435 140 Y N 0.589 120.937 120.300 0.080 0.000 2.521 140 Y HA 0.416 4.966 4.550 0.000 0.000 0.332 140 Y C -1.646 174.315 175.900 0.101 0.000 1.121 140 Y CA -0.333 57.790 58.100 0.039 0.000 1.037 140 Y CB 2.455 40.892 38.460 -0.038 0.000 1.330 140 Y HN 0.559 nan 8.280 nan 0.000 0.452 141 T N 5.223 119.281 114.554 -0.827 0.000 2.786 141 T HA 0.430 4.780 4.350 0.001 0.000 0.283 141 T C -1.163 173.151 174.700 -0.642 0.000 0.992 141 T CA -0.581 61.242 62.100 -0.462 0.000 0.954 141 T CB 1.080 69.751 68.868 -0.329 0.000 0.934 141 T HN 0.422 nan 8.240 nan 0.000 0.440 142 V N 6.980 126.750 119.914 -0.240 0.000 2.389 142 V HA 0.247 4.367 4.120 0.001 0.000 0.264 142 V C -2.095 173.846 176.094 -0.255 0.000 1.049 142 V CA -1.942 60.187 62.300 -0.283 0.000 0.932 142 V CB 0.418 31.875 31.823 -0.610 0.000 1.011 142 V HN 0.675 nan 8.190 nan 0.000 0.475 143 P HA 0.142 nan 4.420 nan 0.000 0.271 143 P C 0.523 177.775 177.300 -0.080 0.000 1.216 143 P CA 0.169 63.194 63.100 -0.125 0.000 0.771 143 P CB 0.535 32.172 31.700 -0.105 0.000 0.864 144 G N 2.029 110.813 108.800 -0.027 0.000 2.224 144 G HA2 0.270 4.231 3.960 0.001 0.000 0.239 144 G HA3 0.270 4.231 3.960 0.001 0.000 0.239 144 G C 1.071 176.003 174.900 0.054 0.000 1.240 144 G CA 0.401 45.523 45.100 0.038 0.000 0.896 144 G HN 0.884 nan 8.290 nan 0.000 0.496 145 G N 0.640 109.512 108.800 0.121 0.000 2.195 145 G HA2 0.165 4.125 3.960 0.001 0.000 0.224 145 G HA3 0.165 4.125 3.960 0.001 0.000 0.224 145 G C 0.704 175.745 174.900 0.235 0.000 0.990 145 G CA 0.556 45.753 45.100 0.161 0.000 0.639 145 G HN 1.986 nan 8.290 nan 0.000 0.514 146 A N 0.189 123.115 122.820 0.176 0.000 2.371 146 A HA 0.708 5.028 4.320 0.001 0.000 0.257 146 A C 0.427 178.202 177.584 0.318 0.000 1.089 146 A CA -0.010 52.155 52.037 0.213 0.000 0.794 146 A CB 0.295 19.324 19.000 0.048 0.000 1.029 146 A HN 0.758 nan 8.150 nan 0.000 0.488 147 I N 2.521 123.210 120.570 0.198 0.000 2.325 147 I HA 0.470 4.641 4.170 0.001 0.000 0.291 147 I C -0.464 175.747 176.117 0.158 0.000 1.019 147 I CA 0.087 61.421 61.300 0.057 0.000 1.302 147 I CB 0.386 38.188 38.000 -0.330 0.000 1.401 147 I HN 0.656 nan 8.210 nan 0.000 0.485 148 F N 3.996 123.844 119.950 -0.170 0.000 2.662 148 F HA 0.976 5.503 4.527 0.000 0.000 0.312 148 F C -0.354 175.379 175.800 -0.111 0.000 1.113 148 F CA -1.051 56.869 58.000 -0.133 0.000 0.951 148 F CB 1.340 40.271 39.000 -0.115 0.000 1.344 148 F HN 0.474 nan 8.300 nan 0.000 0.462 149 G N -0.059 108.789 108.800 0.079 0.000 2.608 149 G HA2 0.636 4.596 3.960 0.001 0.000 0.291 149 G HA3 0.636 4.596 3.960 0.001 0.000 0.291 149 G C -2.019 172.976 174.900 0.158 0.000 1.425 149 G CA -0.468 44.667 45.100 0.058 0.000 0.787 149 G HN 1.375 nan 8.290 nan 0.000 0.484 150 S N -1.216 114.563 115.700 0.131 0.000 2.599 150 S HA 0.918 5.388 4.470 0.001 0.000 0.287 150 S C -0.289 174.412 174.600 0.168 0.000 1.105 150 S CA 0.223 58.526 58.200 0.173 0.000 0.899 150 S CB 1.951 65.231 63.200 0.133 0.000 1.100 150 S HN 2.116 nan 8.310 nan 0.000 0.482 151 S N 0.032 115.851 115.700 0.199 0.000 2.625 151 S HA 0.797 5.267 4.470 0.001 0.000 0.271 151 S C -1.459 173.218 174.600 0.128 0.000 1.161 151 S CA -0.802 57.486 58.200 0.147 0.000 0.820 151 S CB 1.033 64.317 63.200 0.140 0.000 1.137 151 S HN 1.078 nan 8.310 nan 0.000 0.470 152 V N 1.034 121.007 119.914 0.098 0.000 2.656 152 V HA 0.818 4.939 4.120 0.001 0.000 0.307 152 V C 0.612 176.744 176.094 0.063 0.000 1.051 152 V CA -0.565 61.781 62.300 0.077 0.000 0.893 152 V CB 1.466 33.340 31.823 0.086 0.000 0.999 152 V HN 1.358 nan 8.190 nan 0.000 0.426 153 A N 2.960 125.806 122.820 0.044 0.000 2.531 153 A HA 0.549 4.869 4.320 0.001 0.000 0.236 153 A C 1.454 179.063 177.584 0.042 0.000 1.062 153 A CA 0.580 52.639 52.037 0.037 0.000 0.760 153 A CB 0.378 19.390 19.000 0.020 0.000 0.995 153 A HN 1.467 nan 8.150 nan 0.000 0.501 154 A N 1.599 124.443 122.820 0.040 0.000 1.968 154 A HA 0.299 4.619 4.320 0.001 0.000 0.217 154 A C 0.668 178.275 177.584 0.039 0.000 1.169 154 A CA 1.811 53.874 52.037 0.043 0.000 0.638 154 A CB -0.416 18.607 19.000 0.039 0.000 0.812 154 A HN 1.050 nan 8.150 nan 0.000 0.446 155 D N -5.668 114.750 120.400 0.030 0.000 2.779 155 D HA 0.489 5.130 4.640 0.001 0.000 0.331 155 D C 0.254 176.564 176.300 0.017 0.000 1.331 155 D CA 0.139 54.154 54.000 0.025 0.000 0.866 155 D CB 0.008 40.823 40.800 0.024 0.000 1.409 155 D HN 1.257 nan 8.370 nan 0.000 0.486 156 G N -1.060 107.748 108.800 0.013 0.000 2.660 156 G HA2 0.275 4.235 3.960 0.001 0.000 0.215 156 G HA3 0.275 4.235 3.960 0.001 0.000 0.215 156 G C 0.925 175.826 174.900 0.001 0.000 1.345 156 G CA 0.948 46.051 45.100 0.006 0.000 0.877 156 G HN 1.442 nan 8.290 nan 0.000 0.549 157 A N -1.330 121.487 122.820 -0.005 0.000 1.940 157 A HA 0.099 4.420 4.320 0.001 0.000 0.219 157 A C 1.643 179.215 177.584 -0.019 0.000 1.176 157 A CA 2.514 54.543 52.037 -0.012 0.000 0.631 157 A CB -0.238 18.751 19.000 -0.018 0.000 0.814 157 A HN 0.651 nan 8.150 nan 0.000 0.446 158 D N -0.781 119.606 120.400 -0.021 0.000 2.427 158 D HA 0.310 4.951 4.640 0.001 0.000 0.224 158 D C 0.460 176.751 176.300 -0.015 0.000 1.157 158 D CA 0.751 54.733 54.000 -0.029 0.000 0.828 158 D CB 0.237 41.014 40.800 -0.039 0.000 0.974 158 D HN 0.364 nan 8.370 nan 0.000 0.498 159 G N -0.034 108.764 108.800 -0.003 0.000 4.101 159 G HA2 0.364 4.325 3.960 0.001 0.000 0.262 159 G HA3 0.364 4.325 3.960 0.001 0.000 0.262 159 G C 0.441 175.354 174.900 0.021 0.000 1.181 159 G CA -0.180 44.927 45.100 0.011 0.000 0.640 159 G HN 0.153 nan 8.290 nan 0.000 0.467 160 Q N -0.411 119.400 119.800 0.017 0.000 2.442 160 Q HA 0.649 4.990 4.340 0.001 0.000 0.228 160 Q C 2.381 178.413 176.000 0.053 0.000 0.902 160 Q CA 1.570 57.391 55.803 0.030 0.000 0.933 160 Q CB 0.076 28.826 28.738 0.021 0.000 1.071 160 Q HN 1.063 nan 8.270 nan 0.000 0.562 161 A N -0.514 122.335 122.820 0.049 0.000 2.072 161 A HA 0.461 4.781 4.320 0.001 0.000 0.216 161 A C 2.121 179.848 177.584 0.238 0.000 1.156 161 A CA 1.490 53.597 52.037 0.117 0.000 0.701 161 A CB -0.270 18.739 19.000 0.014 0.000 0.816 161 A HN 1.733 nan 8.150 nan 0.000 0.458 162 G N -2.340 106.562 108.800 0.171 0.000 2.141 162 G HA2 -0.239 3.722 3.960 0.001 0.000 0.242 162 G HA3 -0.239 3.722 3.960 0.001 0.000 0.242 162 G C 0.041 175.144 174.900 0.338 0.000 0.982 162 G CA 0.844 46.077 45.100 0.222 0.000 0.662 162 G HN 1.891 nan 8.290 nan 0.000 0.527 163 Y N -2.793 117.566 120.300 0.098 0.000 2.779 163 Y HA 0.755 5.306 4.550 0.001 0.000 0.340 163 Y C -0.693 175.268 175.900 0.102 0.000 1.252 163 Y CA -0.781 57.377 58.100 0.096 0.000 1.072 163 Y CB 0.655 39.176 38.460 0.100 0.000 1.343 163 Y HN 0.756 nan 8.280 nan 0.000 0.450 164 S N 1.365 117.085 115.700 0.033 0.000 2.548 164 S HA 0.710 5.181 4.470 0.001 0.000 0.276 164 S C -2.393 172.280 174.600 0.122 0.000 1.129 164 S CA -0.574 57.608 58.200 -0.031 0.000 0.931 164 S CB 1.445 64.699 63.200 0.089 0.000 1.068 164 S HN 0.974 nan 8.310 nan 0.000 0.480 165 L N 6.585 127.829 121.223 0.035 0.000 2.356 165 L HA 0.885 5.225 4.340 0.001 0.000 0.277 165 L C -0.706 176.168 176.870 0.007 0.000 0.996 165 L CA -0.414 54.423 54.840 -0.004 0.000 0.822 165 L CB 1.501 43.393 42.059 -0.278 0.000 1.256 165 L HN 0.610 nan 8.230 nan 0.000 0.413 166 V N 0.962 120.980 119.914 0.174 0.000 3.156 166 V HA 0.792 4.912 4.120 0.001 0.000 0.311 166 V C -0.351 175.869 176.094 0.211 0.000 1.208 166 V CA -0.606 61.764 62.300 0.117 0.000 1.063 166 V CB 1.822 33.857 31.823 0.354 0.000 1.098 166 V HN 0.733 nan 8.190 nan 0.000 0.452 167 S N -0.175 115.527 115.700 0.004 0.000 2.501 167 S HA 0.719 5.190 4.470 0.001 0.000 0.301 167 S C -0.585 173.940 174.600 -0.126 0.000 1.096 167 S CA -0.377 57.870 58.200 0.077 0.000 1.063 167 S CB 1.144 64.449 63.200 0.175 0.000 1.042 167 S HN 0.999 nan 8.310 nan 0.000 0.494 168 C N 3.378 122.531 119.300 -0.246 0.000 2.411 168 C HA 0.673 5.134 4.460 0.001 0.000 0.330 168 C C -0.234 174.608 174.990 -0.246 0.000 1.224 168 C CA -0.846 57.890 59.018 -0.470 0.000 1.770 168 C CB -0.180 27.082 27.740 -0.798 0.000 2.297 168 C HN 0.739 nan 8.230 nan 0.000 0.507 169 I N 2.487 122.935 120.570 -0.203 0.000 2.468 169 I HA 0.288 4.458 4.170 0.001 0.000 0.284 169 I C -0.692 175.418 176.117 -0.011 0.000 1.038 169 I CA -0.312 60.955 61.300 -0.055 0.000 1.083 169 I CB 1.433 39.413 38.000 -0.034 0.000 1.223 169 I HN 0.325 nan 8.210 nan 0.000 0.443 170 V N 4.773 124.729 119.914 0.070 0.000 2.432 170 V HA 0.414 4.535 4.120 0.001 0.000 0.275 170 V C 0.208 176.403 176.094 0.167 0.000 1.043 170 V CA -0.079 62.307 62.300 0.143 0.000 0.925 170 V CB 1.458 33.438 31.823 0.261 0.000 0.985 170 V HN 0.782 nan 8.190 nan 0.000 0.466 171 S N 6.638 122.420 115.700 0.137 0.000 2.689 171 S HA 0.564 5.034 4.470 0.001 0.000 0.274 171 S C -2.846 171.815 174.600 0.101 0.000 1.176 171 S CA -1.072 57.214 58.200 0.143 0.000 1.014 171 S CB 1.953 65.237 63.200 0.140 0.000 1.071 171 S HN 0.505 nan 8.310 nan 0.000 0.478 172 P HA 0.217 nan 4.420 nan 0.000 0.269 172 P C 0.461 177.834 177.300 0.122 0.000 1.217 172 P CA 0.031 63.194 63.100 0.104 0.000 0.783 172 P CB 0.238 31.978 31.700 0.066 0.000 0.898 173 G N 1.092 109.970 108.800 0.129 0.000 2.630 173 G HA2 0.099 4.060 3.960 0.001 0.000 0.236 173 G HA3 0.099 4.060 3.960 0.001 0.000 0.236 173 G C -0.712 174.293 174.900 0.176 0.000 1.248 173 G CA -0.382 44.816 45.100 0.163 0.000 0.844 173 G HN 0.426 nan 8.290 nan 0.000 0.588 174 F N 1.498 121.498 119.950 0.083 0.000 2.504 174 F HA 0.297 4.824 4.527 0.001 0.000 0.369 174 F C 0.293 176.141 175.800 0.080 0.000 1.082 174 F CA -0.258 57.800 58.000 0.096 0.000 1.216 174 F CB 0.882 39.937 39.000 0.093 0.000 1.108 174 F HN 0.353 nan 8.300 nan 0.000 0.554 175 D N 5.183 125.187 120.400 -0.660 0.000 2.787 175 D HA 0.036 4.676 4.640 0.001 0.000 0.246 175 D C 0.426 176.211 176.300 -0.858 0.000 1.150 175 D CA -0.476 53.205 54.000 -0.531 0.000 0.864 175 D CB 1.126 41.749 40.800 -0.296 0.000 1.481 175 D HN 0.627 nan 8.370 nan 0.000 0.509 176 Y N 3.950 123.954 120.300 -0.494 0.000 2.384 176 Y HA -0.075 4.475 4.550 0.000 0.000 0.289 176 Y C 1.641 177.479 175.900 -0.104 0.000 1.152 176 Y CA 1.185 59.130 58.100 -0.259 0.000 1.258 176 Y CB -0.343 38.094 38.460 -0.038 0.000 0.979 176 Y HN 0.294 nan 8.280 nan 0.000 0.549 177 R N 0.383 120.488 120.500 -0.659 0.000 2.235 177 R HA -0.067 4.273 4.340 0.001 0.000 0.213 177 R C 0.656 176.862 176.300 -0.157 0.000 1.059 177 R CA 1.107 56.974 56.100 -0.387 0.000 0.997 177 R CB -0.124 29.886 30.300 -0.482 0.000 0.884 177 R HN 0.418 nan 8.270 nan 0.000 0.462 178 D N -0.321 119.971 120.400 -0.180 0.000 2.339 178 D HA -0.042 4.598 4.640 0.001 0.000 0.217 178 D C -0.425 175.894 176.300 0.032 0.000 1.050 178 D CA 0.301 54.252 54.000 -0.081 0.000 0.856 178 D CB 0.068 40.803 40.800 -0.109 0.000 0.922 178 D HN 0.054 nan 8.370 nan 0.000 0.518 179 F N 2.119 122.017 119.950 -0.087 0.000 2.350 179 F HA 0.212 4.740 4.527 0.001 0.000 0.365 179 F C 0.223 176.038 175.800 0.025 0.000 1.122 179 F CA -0.866 57.169 58.000 0.059 0.000 1.139 179 F CB 0.668 39.761 39.000 0.156 0.000 1.220 179 F HN -0.313 nan 8.300 nan 0.000 0.499 180 E N 6.433 126.383 120.200 -0.416 0.000 2.156 180 E HA 0.388 4.738 4.350 0.001 0.000 0.279 180 E C -1.470 174.611 176.600 -0.865 0.000 0.965 180 E CA -0.923 55.163 56.400 -0.524 0.000 0.789 180 E CB 1.257 30.663 29.700 -0.490 0.000 1.098 180 E HN 0.674 nan 8.360 nan 0.000 0.397 181 I N 4.602 124.802 120.570 -0.617 0.000 2.460 181 I HA 0.433 4.604 4.170 0.001 0.000 0.298 181 I C -1.516 174.327 176.117 -0.456 0.000 0.989 181 I CA -0.460 60.596 61.300 -0.407 0.000 1.173 181 I CB 0.762 38.787 38.000 0.043 0.000 1.338 181 I HN 0.471 nan 8.210 nan 0.000 0.456 182 F N 3.552 123.532 119.950 0.050 0.000 2.556 182 F HA 0.648 5.176 4.527 0.001 0.000 0.327 182 F C 0.561 176.419 175.800 0.096 0.000 1.059 182 F CA -0.680 57.349 58.000 0.049 0.000 0.953 182 F CB 1.740 40.750 39.000 0.016 0.000 1.227 182 F HN 0.489 nan 8.300 nan 0.000 0.478 183 T N -2.165 112.551 114.554 0.270 0.000 2.927 183 T HA 0.267 4.617 4.350 0.001 0.000 0.281 183 T C 0.655 175.447 174.700 0.153 0.000 0.998 183 T CA -0.669 61.548 62.100 0.194 0.000 1.019 183 T CB 1.516 70.457 68.868 0.122 0.000 1.061 183 T HN 0.693 nan 8.240 nan 0.000 0.518 184 Q N 0.502 120.371 119.800 0.115 0.000 2.077 184 Q HA -0.167 4.174 4.340 0.001 0.000 0.206 184 Q C 2.642 178.669 176.000 0.046 0.000 0.989 184 Q CA 1.833 57.677 55.803 0.069 0.000 0.853 184 Q CB -0.660 28.113 28.738 0.058 0.000 0.907 184 Q HN 0.915 nan 8.270 nan 0.000 0.418 185 A N 0.860 123.708 122.820 0.047 0.000 1.883 185 A HA -0.301 4.019 4.320 0.001 0.000 0.217 185 A C 2.003 179.600 177.584 0.021 0.000 1.186 185 A CA 1.809 53.862 52.037 0.027 0.000 0.624 185 A CB -0.706 18.310 19.000 0.027 0.000 0.822 185 A HN 0.432 nan 8.150 nan 0.000 0.444 186 Q N -0.640 119.191 119.800 0.052 0.000 2.084 186 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 186 Q C 1.976 177.980 176.000 0.007 0.000 0.978 186 Q CA 1.500 57.339 55.803 0.061 0.000 0.844 186 Q CB -0.168 28.661 28.738 0.152 0.000 0.898 186 Q HN 0.703 nan 8.270 nan 0.000 0.426 187 L N -0.312 120.912 121.223 0.002 0.000 2.240 187 L HA -0.086 4.254 4.340 0.001 0.000 0.211 187 L C 2.379 179.224 176.870 -0.042 0.000 1.106 187 L CA 0.158 54.963 54.840 -0.057 0.000 0.793 187 L CB -0.184 41.824 42.059 -0.085 0.000 0.927 187 L HN 0.324 nan 8.230 nan 0.000 0.446 188 M N -0.390 119.195 119.600 -0.025 0.000 2.296 188 M HA -0.148 4.333 4.480 0.001 0.000 0.265 188 M C 1.904 178.168 176.300 -0.061 0.000 1.064 188 M CA 1.528 56.812 55.300 -0.028 0.000 1.109 188 M CB -0.718 31.874 32.600 -0.013 0.000 1.396 188 M HN 0.251 nan 8.290 nan 0.000 0.430 189 E N -0.363 119.788 120.200 -0.081 0.000 2.216 189 E HA -0.027 4.323 4.350 0.001 0.000 0.192 189 E C 1.990 178.478 176.600 -0.187 0.000 0.988 189 E CA 0.662 57.001 56.400 -0.102 0.000 0.834 189 E CB 0.239 29.894 29.700 -0.074 0.000 0.772 189 E HN 0.429 nan 8.360 nan 0.000 0.479 190 L N -1.058 119.968 121.223 -0.328 0.000 2.362 190 L HA 0.079 4.419 4.340 0.001 0.000 0.204 190 L C 0.191 176.553 176.870 -0.847 0.000 1.060 190 L CA 0.372 54.792 54.840 -0.701 0.000 0.827 190 L CB 0.474 41.881 42.059 -1.086 0.000 1.027 190 L HN 0.109 nan 8.230 nan 0.000 0.474 191 Y N -0.674 119.604 120.300 -0.037 0.000 2.470 191 Y HA 0.285 4.835 4.550 0.001 0.000 0.352 191 Y C -1.858 174.036 175.900 -0.010 0.000 0.967 191 Y CA -2.429 55.678 58.100 0.012 0.000 1.121 191 Y CB -0.246 38.251 38.460 0.062 0.000 1.149 191 Y HN -0.042 nan 8.280 nan 0.000 0.641 192 P HA -0.181 nan 4.420 nan 0.000 0.223 192 P C 1.182 178.447 177.300 -0.058 0.000 1.151 192 P CA 1.190 64.281 63.100 -0.015 0.000 0.787 192 P CB 0.445 32.123 31.700 -0.036 0.000 0.788 193 Q N -0.188 119.530 119.800 -0.135 0.000 2.364 193 Q HA -0.170 4.171 4.340 0.001 0.000 0.209 193 Q C 0.626 176.428 176.000 -0.330 0.000 0.977 193 Q CA 1.341 56.996 55.803 -0.247 0.000 0.885 193 Q CB -1.264 27.287 28.738 -0.312 0.000 0.941 193 Q HN 0.477 nan 8.270 nan 0.000 0.464 194 H N 0.966 120.026 119.070 -0.017 0.000 2.640 194 H HA 0.215 4.772 4.556 0.001 0.000 0.312 194 H C 1.058 176.328 175.328 -0.097 0.000 1.110 194 H CA 0.142 56.139 56.048 -0.086 0.000 1.098 194 H CB 0.190 29.902 29.762 -0.083 0.000 1.485 194 H HN 0.524 nan 8.280 nan 0.000 0.526 195 E N 1.613 121.805 120.200 -0.014 0.000 2.058 195 E HA -0.190 4.160 4.350 0.001 0.000 0.194 195 E C 2.186 178.764 176.600 -0.036 0.000 0.997 195 E CA 1.212 57.599 56.400 -0.020 0.000 0.801 195 E CB 0.243 29.926 29.700 -0.029 0.000 0.746 195 E HN 0.448 nan 8.360 nan 0.000 0.450 196 A N 0.690 123.477 122.820 -0.056 0.000 1.908 196 A HA -0.173 4.147 4.320 0.001 0.000 0.218 196 A C 2.413 179.941 177.584 -0.093 0.000 1.181 196 A CA 1.697 53.693 52.037 -0.068 0.000 0.627 196 A CB -0.861 18.095 19.000 -0.074 0.000 0.818 196 A HN 0.322 nan 8.150 nan 0.000 0.445 197 V N -0.402 119.421 119.914 -0.151 0.000 2.719 197 V HA -0.099 4.022 4.120 0.001 0.000 0.252 197 V C 2.164 178.192 176.094 -0.111 0.000 1.065 197 V CA 1.605 63.800 62.300 -0.175 0.000 1.086 197 V CB -0.372 31.241 31.823 -0.350 0.000 0.700 197 V HN 0.552 nan 8.190 nan 0.000 0.467 198 I N -0.258 120.270 120.570 -0.069 0.000 2.202 198 I HA -0.203 3.967 4.170 0.001 0.000 0.242 198 I C 2.541 178.643 176.117 -0.024 0.000 1.091 198 I CA 1.670 62.946 61.300 -0.040 0.000 1.368 198 I CB -0.382 37.610 38.000 -0.013 0.000 1.058 198 I HN 0.185 nan 8.210 nan 0.000 0.410 199 K N 0.167 120.554 120.400 -0.022 0.000 2.147 199 K HA -0.246 4.075 4.320 0.001 0.000 0.205 199 K C 2.147 178.738 176.600 -0.014 0.000 1.049 199 K CA 1.285 57.568 56.287 -0.007 0.000 0.936 199 K CB -0.127 32.368 32.500 -0.007 0.000 0.722 199 K HN 0.376 nan 8.250 nan 0.000 0.446 200 Q N -0.187 119.586 119.800 -0.044 0.000 2.020 200 Q HA -0.085 4.255 4.340 0.001 0.000 0.198 200 Q C 1.627 177.568 176.000 -0.098 0.000 0.974 200 Q CA 1.142 56.905 55.803 -0.066 0.000 0.829 200 Q CB 0.300 28.986 28.738 -0.087 0.000 0.894 200 Q HN 0.162 nan 8.270 nan 0.000 0.433 201 M N -0.818 118.706 119.600 -0.126 0.000 2.367 201 M HA 0.331 4.811 4.480 0.001 0.000 0.256 201 M C 0.196 176.452 176.300 -0.073 0.000 1.091 201 M CA 0.079 55.270 55.300 -0.182 0.000 1.049 201 M CB 0.572 33.012 32.600 -0.267 0.000 1.406 201 M HN 0.076 nan 8.290 nan 0.000 0.498 202 A N -0.114 122.705 122.820 -0.002 0.000 2.295 202 A HA 0.553 4.873 4.320 0.001 0.000 0.318 202 A C -1.045 176.601 177.584 0.103 0.000 1.134 202 A CA -0.434 51.633 52.037 0.050 0.000 0.827 202 A CB 0.312 19.347 19.000 0.058 0.000 1.136 202 A HN 0.240 nan 8.150 nan 0.000 0.493 203 Y N 0.832 121.192 120.300 0.101 0.000 2.610 203 Y HA 0.013 4.563 4.550 0.000 0.000 0.332 203 Y C 1.797 177.708 175.900 0.017 0.000 1.201 203 Y CA 0.659 58.749 58.100 -0.016 0.000 1.465 203 Y CB 0.681 39.071 38.460 -0.116 0.000 1.283 203 Y HN 0.923 nan 8.280 nan 0.000 0.563 204 E N 1.088 121.413 120.200 0.209 0.000 2.106 204 E HA -0.108 4.242 4.350 0.001 0.000 0.192 204 E C -0.033 176.614 176.600 0.078 0.000 0.984 204 E CA 1.484 57.952 56.400 0.115 0.000 0.806 204 E CB 0.350 30.102 29.700 0.087 0.000 0.750 204 E HN 0.784 nan 8.360 nan 0.000 0.458 205 T N 0.000 114.583 114.554 0.048 0.000 3.816 205 T HA 0.000 4.350 4.350 0.001 0.000 0.228 205 T CA 0.000 62.073 62.100 -0.044 0.000 1.349 205 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658