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 3gb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE EGGPALFQSD MTFKIFIDGE VNGQKFTIVA DGSSKFPHGD FNVHAVCETG DATA SEQUENCE KLPMSWKPIC HLIXXXEPFF ARYPDGISHF AQECFPEGLS IDRTVRFEND DATA SEQUENCE GTMTSHHTYE LDDTCVVSRI TVNCDGFQPD GPIMRDQLVD ILPNETHMFP DATA SEQUENCE HGPNAVRQLA FIGFTTADGG LMMGHFDSKM TFNGSRAIEI PGPHFVTIIT DATA SEQUENCE KQMRDTSDKR DHVCQREVAY AHSVPRITSA IG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.591 176.600 -0.015 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 3 G N -0.191 108.603 108.800 -0.009 0.000 2.787 3 G HA2 0.190 4.339 3.960 0.316 0.000 0.685 3 G HA3 0.190 4.339 3.960 0.316 0.000 0.685 3 G C 0.591 175.496 174.900 0.009 0.000 1.437 3 G CA 0.101 45.205 45.100 0.006 0.000 0.872 3 G HN 1.054 nan 8.290 nan 0.000 0.566 4 G N -0.321 108.506 108.800 0.046 0.000 3.246 4 G HA2 0.072 4.222 3.960 0.316 0.000 0.196 4 G HA3 0.072 4.222 3.960 0.316 0.000 0.196 4 G C -0.523 174.486 174.900 0.182 0.000 2.019 4 G CA 0.919 46.081 45.100 0.103 0.000 1.385 4 G HN 1.254 nan 8.290 nan 0.000 0.484 5 P HA -0.021 nan 4.420 nan 0.000 0.219 5 P C 1.872 179.285 177.300 0.188 0.000 1.144 5 P CA 2.483 65.660 63.100 0.129 0.000 0.806 5 P CB -0.319 31.415 31.700 0.056 0.000 0.771 6 A N -0.055 122.832 122.820 0.111 0.000 1.930 6 A HA -0.121 4.388 4.320 0.316 0.000 0.217 6 A C 2.299 179.900 177.584 0.028 0.000 1.175 6 A CA 1.196 53.266 52.037 0.056 0.000 0.627 6 A CB -1.463 17.550 19.000 0.022 0.000 0.815 6 A HN 0.171 nan 8.150 nan 0.000 0.443 7 L N -2.376 118.860 121.223 0.021 0.000 2.141 7 L HA -0.088 4.442 4.340 0.316 0.000 0.209 7 L C 1.943 178.675 176.870 -0.231 0.000 1.094 7 L CA 0.954 55.709 54.840 -0.142 0.000 0.763 7 L CB -0.571 41.331 42.059 -0.261 0.000 0.908 7 L HN 0.320 nan 8.230 nan 0.000 0.437 8 F N 0.038 119.989 119.950 0.000 0.000 2.811 8 F HA -0.014 4.685 4.527 0.287 0.000 0.301 8 F C 2.337 178.329 175.800 0.319 0.000 1.151 8 F CA 0.371 58.452 58.000 0.136 0.000 1.412 8 F CB -0.350 38.691 39.000 0.068 0.000 1.113 8 F HN 0.068 nan 8.300 nan 0.000 0.579 9 Q N 0.076 119.979 119.800 0.171 0.000 2.437 9 Q HA -0.067 4.463 4.340 0.316 0.000 0.210 9 Q C 1.023 176.904 176.000 -0.197 0.000 0.972 9 Q CA 0.572 56.240 55.803 -0.225 0.000 0.903 9 Q CB -0.050 28.463 28.738 -0.376 0.000 0.967 9 Q HN 0.357 nan 8.270 nan 0.000 0.486 10 S N 0.197 115.895 115.700 -0.003 0.000 2.632 10 S HA 0.186 4.846 4.470 0.316 0.000 0.267 10 S C -0.262 174.414 174.600 0.126 0.000 1.276 10 S CA -1.118 57.084 58.200 0.003 0.000 0.998 10 S CB 1.140 64.314 63.200 -0.043 0.000 0.953 10 S HN -0.046 nan 8.310 nan 0.000 0.547 11 D N 0.923 121.366 120.400 0.072 0.000 2.372 11 D HA 0.495 5.324 4.640 0.316 0.000 0.243 11 D C -0.152 176.202 176.300 0.091 0.000 1.121 11 D CA 0.371 54.425 54.000 0.091 0.000 0.898 11 D CB 0.510 41.335 40.800 0.042 0.000 1.202 11 D HN 0.529 nan 8.370 nan 0.000 0.428 12 M N 0.101 119.768 119.600 0.113 0.000 2.618 12 M HA 0.361 5.031 4.480 0.316 0.000 0.281 12 M C -0.196 176.173 176.300 0.115 0.000 1.267 12 M CA -0.664 54.702 55.300 0.109 0.000 0.845 12 M CB 2.641 35.362 32.600 0.202 0.000 1.732 12 M HN 0.387 nan 8.290 nan 0.000 0.461 13 T N -1.219 113.443 114.554 0.180 0.000 2.910 13 T HA 0.931 5.471 4.350 0.316 0.000 0.287 13 T C -0.988 173.970 174.700 0.431 0.000 1.050 13 T CA -0.705 61.515 62.100 0.200 0.000 1.011 13 T CB 1.727 70.633 68.868 0.064 0.000 1.195 13 T HN 0.602 nan 8.240 nan 0.000 0.540 14 F N -1.660 118.434 119.950 0.240 0.000 2.668 14 F HA 0.910 5.599 4.527 0.269 0.000 0.309 14 F C -1.276 174.644 175.800 0.199 0.000 1.117 14 F CA -1.284 56.895 58.000 0.299 0.000 0.951 14 F CB 1.711 41.030 39.000 0.532 0.000 1.323 14 F HN 0.826 nan 8.300 nan 0.000 0.451 15 K N 2.341 122.913 120.400 0.288 0.000 2.501 15 K HA 0.793 5.302 4.320 0.316 0.000 0.252 15 K C -2.129 174.502 176.600 0.052 0.000 0.934 15 K CA -0.455 55.851 56.287 0.031 0.000 0.797 15 K CB 1.885 34.387 32.500 0.002 0.000 1.270 15 K HN 0.804 nan 8.250 nan 0.000 0.431 16 I N 4.082 124.552 120.570 -0.166 0.000 2.533 16 I HA 0.462 4.822 4.170 0.316 0.000 0.290 16 I C -1.135 174.753 176.117 -0.381 0.000 1.056 16 I CA -0.791 60.471 61.300 -0.064 0.000 1.057 16 I CB 1.576 39.678 38.000 0.171 0.000 1.240 16 I HN 0.437 nan 8.210 nan 0.000 0.423 17 F N 6.335 126.332 119.950 0.079 0.000 2.460 17 F HA 0.585 5.261 4.527 0.248 0.000 0.341 17 F C -0.143 175.664 175.800 0.011 0.000 1.130 17 F CA -0.499 57.528 58.000 0.045 0.000 0.962 17 F CB 1.371 40.386 39.000 0.026 0.000 1.171 17 F HN 0.158 nan 8.300 nan 0.000 0.436 18 I N 2.787 123.445 120.570 0.146 0.000 2.362 18 I HA 0.255 4.615 4.170 0.316 0.000 0.289 18 I C -0.917 175.196 176.117 -0.006 0.000 0.994 18 I CA -0.563 60.771 61.300 0.057 0.000 1.158 18 I CB 1.633 39.678 38.000 0.075 0.000 1.315 18 I HN 0.421 nan 8.210 nan 0.000 0.451 19 D N 5.719 126.069 120.400 -0.083 0.000 2.427 19 D HA 0.575 5.405 4.640 0.316 0.000 0.226 19 D C -0.201 175.893 176.300 -0.342 0.000 1.076 19 D CA -0.106 53.795 54.000 -0.166 0.000 0.849 19 D CB 1.243 41.987 40.800 -0.092 0.000 1.052 19 D HN 0.656 nan 8.370 nan 0.000 0.515 20 G N 2.517 110.885 108.800 -0.720 0.000 2.630 20 G HA2 0.686 4.835 3.960 0.316 0.000 0.296 20 G HA3 0.686 4.835 3.960 0.316 0.000 0.296 20 G C -1.200 173.112 174.900 -0.981 0.000 1.285 20 G CA -0.920 43.546 45.100 -1.057 0.000 0.958 20 G HN 0.518 nan 8.290 nan 0.000 0.479 21 E N -1.864 118.017 120.200 -0.533 0.000 2.390 21 E HA 0.594 5.134 4.350 0.316 0.000 0.277 21 E C -2.063 174.591 176.600 0.090 0.000 0.939 21 E CA -1.042 55.249 56.400 -0.183 0.000 0.769 21 E CB 2.655 32.293 29.700 -0.104 0.000 1.251 21 E HN 0.597 nan 8.360 nan 0.000 0.450 22 V N 2.818 122.832 119.914 0.166 0.000 2.482 22 V HA 0.351 4.660 4.120 0.316 0.000 0.295 22 V C -0.626 175.498 176.094 0.050 0.000 1.026 22 V CA -0.434 61.911 62.300 0.074 0.000 0.856 22 V CB 0.552 32.341 31.823 -0.056 0.000 1.001 22 V HN 0.957 nan 8.190 nan 0.000 0.424 23 N N 4.995 123.743 118.700 0.080 0.000 2.725 23 N HA -0.212 4.718 4.740 0.316 0.000 0.251 23 N C 1.006 176.545 175.510 0.048 0.000 1.031 23 N CA 0.619 53.715 53.050 0.077 0.000 0.720 23 N CB -0.828 37.702 38.487 0.071 0.000 0.930 23 N HN 1.622 nan 8.380 nan 0.000 0.543 24 G N -0.447 108.379 108.800 0.043 0.000 2.168 24 G HA2 -0.366 3.784 3.960 0.316 0.000 0.263 24 G HA3 -0.366 3.784 3.960 0.316 0.000 0.263 24 G C -0.111 174.801 174.900 0.020 0.000 0.977 24 G CA 0.607 45.722 45.100 0.025 0.000 0.659 24 G HN 0.575 nan 8.290 nan 0.000 0.533 25 Q N 0.687 120.506 119.800 0.033 0.000 2.398 25 Q HA 0.352 4.882 4.340 0.316 0.000 0.251 25 Q C 0.165 176.205 176.000 0.067 0.000 0.999 25 Q CA -0.723 55.105 55.803 0.041 0.000 0.874 25 Q CB 1.034 29.797 28.738 0.042 0.000 1.215 25 Q HN 0.158 nan 8.270 nan 0.000 0.470 26 K N 2.671 123.079 120.400 0.014 0.000 2.414 26 K HA 0.188 4.698 4.320 0.316 0.000 0.272 26 K C -0.196 176.435 176.600 0.052 0.000 0.993 26 K CA 0.376 56.633 56.287 -0.050 0.000 0.964 26 K CB 0.193 32.652 32.500 -0.068 0.000 0.925 26 K HN 0.457 nan 8.250 nan 0.000 0.487 27 F N -2.322 117.585 119.950 -0.071 0.000 2.626 27 F HA 0.552 5.267 4.527 0.313 0.000 0.311 27 F C -0.648 175.118 175.800 -0.056 0.000 1.088 27 F CA -0.988 56.963 58.000 -0.081 0.000 0.949 27 F CB 1.673 40.587 39.000 -0.143 0.000 1.322 27 F HN 0.170 nan 8.300 nan 0.000 0.461 28 T N 2.931 117.578 114.554 0.156 0.000 2.881 28 T HA 0.680 5.220 4.350 0.316 0.000 0.290 28 T C -0.894 173.913 174.700 0.179 0.000 1.000 28 T CA -0.399 61.758 62.100 0.093 0.000 0.978 28 T CB 1.400 70.305 68.868 0.061 0.000 0.997 28 T HN 0.592 nan 8.240 nan 0.000 0.443 29 I N 2.715 123.393 120.570 0.180 0.000 2.498 29 I HA 0.602 4.961 4.170 0.316 0.000 0.290 29 I C -0.739 175.456 176.117 0.131 0.000 1.032 29 I CA -1.090 60.325 61.300 0.191 0.000 1.073 29 I CB 2.120 40.263 38.000 0.239 0.000 1.251 29 I HN 0.258 nan 8.210 nan 0.000 0.426 30 V N 4.775 124.740 119.914 0.085 0.000 2.604 30 V HA 0.890 5.200 4.120 0.316 0.000 0.305 30 V C -0.178 175.878 176.094 -0.063 0.000 1.043 30 V CA -0.442 61.833 62.300 -0.042 0.000 0.888 30 V CB 1.696 33.492 31.823 -0.045 0.000 0.995 30 V HN 0.857 nan 8.190 nan 0.000 0.429 31 A N 3.684 126.435 122.820 -0.115 0.000 2.539 31 A HA 0.939 5.448 4.320 0.316 0.000 0.296 31 A C -1.430 176.094 177.584 -0.100 0.000 1.073 31 A CA -0.536 51.471 52.037 -0.051 0.000 0.700 31 A CB 1.952 21.010 19.000 0.096 0.000 1.296 31 A HN 0.902 nan 8.150 nan 0.000 0.405 32 D N -0.061 120.259 120.400 -0.133 0.000 2.599 32 D HA 0.701 5.530 4.640 0.316 0.000 0.252 32 D C -0.174 175.806 176.300 -0.533 0.000 1.232 32 D CA 0.186 53.986 54.000 -0.333 0.000 0.819 32 D CB 1.623 42.295 40.800 -0.213 0.000 1.401 32 D HN 1.387 nan 8.370 nan 0.000 0.429 33 G N -0.410 107.742 108.800 -1.080 0.000 2.428 33 G HA2 0.465 4.614 3.960 0.316 0.000 0.305 33 G HA3 0.465 4.614 3.960 0.316 0.000 0.305 33 G C -1.629 172.973 174.900 -0.496 0.000 1.260 33 G CA -0.522 44.192 45.100 -0.643 0.000 0.853 33 G HN 0.503 nan 8.290 nan 0.000 0.480 34 S N -1.172 114.524 115.700 -0.007 0.000 2.600 34 S HA 0.865 5.524 4.470 0.316 0.000 0.300 34 S C -0.743 173.984 174.600 0.213 0.000 1.087 34 S CA -0.369 57.898 58.200 0.112 0.000 0.965 34 S CB 1.709 64.942 63.200 0.056 0.000 1.089 34 S HN 1.095 nan 8.310 nan 0.000 0.496 35 S N 1.181 116.851 115.700 -0.049 0.000 2.603 35 S HA 0.500 5.160 4.470 0.316 0.000 0.274 35 S C -1.652 172.923 174.600 -0.042 0.000 1.168 35 S CA -0.710 57.374 58.200 -0.192 0.000 0.963 35 S CB 0.695 63.259 63.200 -1.059 0.000 1.078 35 S HN 0.566 nan 8.310 nan 0.000 0.477 36 K N 2.561 122.947 120.400 -0.024 0.000 2.138 36 K HA 0.437 4.947 4.320 0.316 0.000 0.263 36 K C -0.570 175.775 176.600 -0.424 0.000 0.965 36 K CA -0.708 55.520 56.287 -0.098 0.000 0.868 36 K CB 0.978 33.460 32.500 -0.030 0.000 1.083 36 K HN 0.594 nan 8.250 nan 0.000 0.443 37 F N 5.173 124.730 119.950 -0.655 0.000 2.629 37 F HA 0.023 4.737 4.527 0.311 0.000 0.377 37 F C -1.257 174.369 175.800 -0.291 0.000 1.101 37 F CA -1.054 56.553 58.000 -0.656 0.000 1.301 37 F CB 0.768 39.616 39.000 -0.253 0.000 1.062 37 F HN 0.504 nan 8.300 nan 0.000 0.583 38 P HA 0.039 nan 4.420 nan 0.000 0.257 38 P C -0.598 176.427 177.300 -0.460 0.000 1.325 38 P CA 0.441 62.783 63.100 -1.263 0.000 0.850 38 P CB -0.181 30.966 31.700 -0.920 0.000 1.324 39 H N -0.751 118.248 119.070 -0.118 0.000 1.468 39 H HA -0.163 4.588 4.556 0.326 0.000 0.090 39 H C 1.330 176.704 175.328 0.077 0.000 1.000 39 H CA 1.157 57.212 56.048 0.012 0.000 1.897 39 H CB -1.864 27.967 29.762 0.115 0.000 2.256 39 H HN 0.314 nan 8.280 nan 0.000 0.959 40 G N 0.389 109.392 108.800 0.339 0.000 2.176 40 G HA2 -0.218 3.932 3.960 0.316 0.000 0.253 40 G HA3 -0.218 3.932 3.960 0.316 0.000 0.253 40 G C -0.244 174.858 174.900 0.338 0.000 0.979 40 G CA 1.087 46.380 45.100 0.321 0.000 0.641 40 G HN 0.921 nan 8.290 nan 0.000 0.530 41 D N -0.416 120.212 120.400 0.380 0.000 2.312 41 D HA 0.518 5.347 4.640 0.316 0.000 0.229 41 D C -0.393 176.132 176.300 0.375 0.000 1.337 41 D CA -0.409 53.768 54.000 0.296 0.000 0.964 41 D CB 0.034 40.929 40.800 0.160 0.000 1.456 41 D HN 0.603 nan 8.370 nan 0.000 0.547 42 F N 0.511 120.526 119.950 0.107 0.000 2.662 42 F HA 0.637 5.351 4.527 0.312 0.000 0.312 42 F C -1.044 174.852 175.800 0.159 0.000 1.113 42 F CA -1.073 57.002 58.000 0.125 0.000 0.951 42 F CB 0.907 39.984 39.000 0.128 0.000 1.344 42 F HN -0.017 nan 8.300 nan 0.000 0.462 43 N N 0.120 118.942 118.700 0.203 0.000 2.384 43 N HA 0.726 5.655 4.740 0.316 0.000 0.301 43 N C -1.926 173.753 175.510 0.281 0.000 1.133 43 N CA -1.167 51.946 53.050 0.104 0.000 0.853 43 N CB 2.806 41.345 38.487 0.087 0.000 1.241 43 N HN 0.636 nan 8.380 nan 0.000 0.502 44 V N 0.688 120.726 119.914 0.206 0.000 2.789 44 V HA 0.288 4.598 4.120 0.316 0.000 0.311 44 V C -1.402 174.805 176.094 0.189 0.000 1.073 44 V CA -0.545 61.923 62.300 0.280 0.000 0.921 44 V CB 1.761 33.845 31.823 0.434 0.000 1.009 44 V HN 0.791 nan 8.190 nan 0.000 0.426 45 H N 5.379 124.461 119.070 0.020 0.000 2.541 45 H HA 0.765 5.511 4.556 0.316 0.000 0.316 45 H C -0.422 174.910 175.328 0.006 0.000 1.043 45 H CA -0.169 55.873 56.048 -0.009 0.000 1.232 45 H CB 1.571 31.306 29.762 -0.046 0.000 1.406 45 H HN 0.919 nan 8.280 nan 0.000 0.469 46 A N 5.218 127.962 122.820 -0.128 0.000 2.330 46 A HA 0.562 5.072 4.320 0.316 0.000 0.327 46 A C -1.062 176.430 177.584 -0.153 0.000 1.155 46 A CA -0.594 51.381 52.037 -0.103 0.000 0.803 46 A CB 1.458 20.489 19.000 0.052 0.000 1.208 46 A HN 0.464 nan 8.150 nan 0.000 0.477 47 V N 1.398 121.315 119.914 0.004 0.000 2.588 47 V HA 0.313 4.622 4.120 0.316 0.000 0.304 47 V C -0.197 176.068 176.094 0.286 0.000 1.042 47 V CA -0.765 61.595 62.300 0.100 0.000 0.877 47 V CB 1.557 33.345 31.823 -0.059 0.000 0.996 47 V HN 1.055 nan 8.190 nan 0.000 0.425 48 C N 4.475 124.009 119.300 0.390 0.000 2.442 48 C HA 0.306 4.956 4.460 0.316 0.000 0.362 48 C C 1.520 176.607 174.990 0.161 0.000 1.242 48 C CA -0.196 58.971 59.018 0.248 0.000 1.741 48 C CB -0.806 27.038 27.740 0.173 0.000 2.378 48 C HN 1.024 nan 8.230 nan 0.000 0.549 49 E N 2.031 122.309 120.200 0.131 0.000 2.481 49 E HA -0.051 4.489 4.350 0.316 0.000 0.195 49 E C 1.238 177.887 176.600 0.082 0.000 1.047 49 E CA 0.773 57.232 56.400 0.098 0.000 0.867 49 E CB 0.183 29.938 29.700 0.092 0.000 0.858 49 E HN 0.924 nan 8.360 nan 0.000 0.513 50 T N -2.438 112.167 114.554 0.084 0.000 3.258 50 T HA 0.489 5.029 4.350 0.316 0.000 0.263 50 T C 1.008 175.739 174.700 0.052 0.000 0.983 50 T CA 0.008 62.148 62.100 0.066 0.000 0.907 50 T CB 0.755 69.668 68.868 0.075 0.000 1.096 50 T HN 0.221 nan 8.240 nan 0.000 0.556 51 G N 1.764 110.599 108.800 0.058 0.000 4.794 51 G HA2 -0.220 3.930 3.960 0.316 0.000 0.275 51 G HA3 -0.220 3.930 3.960 0.316 0.000 0.275 51 G C -0.324 174.608 174.900 0.053 0.000 1.648 51 G CA -0.032 45.098 45.100 0.050 0.000 1.154 51 G HN 0.840 nan 8.290 nan 0.000 0.680 52 K N 0.199 120.611 120.400 0.020 0.000 2.397 52 K HA 0.752 5.262 4.320 0.316 0.000 0.253 52 K C -0.614 175.931 176.600 -0.092 0.000 0.932 52 K CA -0.822 55.463 56.287 -0.003 0.000 0.795 52 K CB 1.729 34.223 32.500 -0.009 0.000 1.159 52 K HN 0.700 nan 8.250 nan 0.000 0.424 53 L N 6.375 127.479 121.223 -0.198 0.000 2.410 53 L HA 0.361 4.891 4.340 0.316 0.000 0.273 53 L C -1.862 174.761 176.870 -0.411 0.000 1.152 53 L CA -1.168 53.393 54.840 -0.466 0.000 0.855 53 L CB 0.862 42.349 42.059 -0.952 0.000 1.129 53 L HN 0.707 nan 8.230 nan 0.000 0.463 54 P HA 0.042 nan 4.420 nan 0.000 0.245 54 P C -0.632 176.467 177.300 -0.334 0.000 1.212 54 P CA 0.617 63.541 63.100 -0.293 0.000 0.774 54 P CB -0.026 31.552 31.700 -0.204 0.000 0.999 55 M N -4.638 114.676 119.600 -0.477 0.000 2.716 55 M HA 0.531 5.201 4.480 0.316 0.000 0.278 55 M C -0.292 175.755 176.300 -0.423 0.000 1.281 55 M CA -1.181 53.860 55.300 -0.432 0.000 0.814 55 M CB 1.700 33.975 32.600 -0.542 0.000 1.719 55 M HN -0.450 nan 8.290 nan 0.000 0.457 56 S N -0.318 115.192 115.700 -0.317 0.000 2.558 56 S HA 0.006 4.666 4.470 0.316 0.000 0.291 56 S C 0.112 174.567 174.600 -0.241 0.000 1.306 56 S CA 0.203 58.272 58.200 -0.218 0.000 1.056 56 S CB 0.092 63.177 63.200 -0.192 0.000 0.836 56 S HN 0.724 nan 8.310 nan 0.000 0.504 57 W N 3.463 124.666 121.300 -0.161 0.000 2.525 57 W HA 0.020 4.865 4.660 0.308 0.000 0.259 57 W C 2.133 178.610 176.519 -0.070 0.000 1.253 57 W CA 0.029 57.299 57.345 -0.125 0.000 1.262 57 W CB 0.088 29.496 29.460 -0.087 0.000 1.122 57 W HN 0.631 nan 8.180 nan 0.000 0.607 58 K N -0.179 120.302 120.400 0.135 0.000 2.026 58 K HA -0.134 4.376 4.320 0.316 0.000 0.208 58 K C -0.777 175.923 176.600 0.166 0.000 1.048 58 K CA 1.265 57.654 56.287 0.171 0.000 0.929 58 K CB -2.229 30.355 32.500 0.140 0.000 0.713 58 K HN 0.147 nan 8.250 nan 0.000 0.439 59 P HA 0.002 nan 4.420 nan 0.000 0.242 59 P C 0.840 178.298 177.300 0.262 0.000 1.197 59 P CA 0.587 63.758 63.100 0.118 0.000 0.765 59 P CB 0.020 31.648 31.700 -0.121 0.000 0.936 60 I N -0.634 120.013 120.570 0.129 0.000 3.251 60 I HA -0.096 4.264 4.170 0.316 0.000 0.277 60 I C 2.254 178.447 176.117 0.127 0.000 1.268 60 I CA 0.438 61.784 61.300 0.077 0.000 1.449 60 I CB -1.789 36.279 38.000 0.114 0.000 1.083 60 I HN 0.169 nan 8.210 nan 0.000 0.464 61 C N 1.239 120.699 119.300 0.266 0.000 2.403 61 C HA -0.215 4.435 4.460 0.316 0.000 0.277 61 C C 2.717 177.855 174.990 0.246 0.000 1.248 61 C CA 1.464 60.644 59.018 0.271 0.000 1.762 61 C CB -2.118 25.820 27.740 0.331 0.000 2.014 61 C HN 0.690 nan 8.230 nan 0.000 0.486 62 H N 0.071 119.328 119.070 0.313 0.000 2.551 62 H HA 0.344 5.090 4.556 0.317 0.000 0.266 62 H C 1.722 177.265 175.328 0.359 0.000 0.977 62 H CA 0.748 56.992 56.048 0.327 0.000 1.163 62 H CB -0.463 29.570 29.762 0.451 0.000 1.381 62 H HN 0.433 nan 8.280 nan 0.000 0.581 63 L N 0.790 121.935 121.223 -0.130 0.000 2.162 63 L HA 0.126 4.656 4.340 0.316 0.000 0.205 63 L C 1.359 178.333 176.870 0.174 0.000 1.086 63 L CA 0.212 55.075 54.840 0.039 0.000 0.778 63 L CB -0.127 41.893 42.059 -0.065 0.000 0.928 63 L HN 0.380 nan 8.230 nan 0.000 0.446 69 P HA -0.120 nan 4.420 nan 0.000 0.220 69 P C 1.324 178.355 177.300 -0.448 0.000 1.148 69 P CA 0.868 63.685 63.100 -0.471 0.000 0.803 69 P CB -0.330 31.222 31.700 -0.246 0.000 0.782 70 F N -3.430 116.259 119.950 -0.436 0.000 2.641 70 F HA 0.118 4.822 4.527 0.295 0.000 0.298 70 F C 1.238 176.573 175.800 -0.775 0.000 1.146 70 F CA 0.201 57.713 58.000 -0.814 0.000 1.464 70 F CB -1.530 36.790 39.000 -1.134 0.000 1.101 70 F HN -0.265 nan 8.300 nan 0.000 0.585 71 F N 1.278 120.946 119.950 -0.470 0.000 2.664 71 F HA 0.532 5.257 4.527 0.330 0.000 0.303 71 F C 1.396 177.140 175.800 -0.093 0.000 1.092 71 F CA -1.475 56.251 58.000 -0.456 0.000 1.305 71 F CB -1.040 37.324 39.000 -1.061 0.000 1.054 71 F HN -0.002 nan 8.300 nan 0.000 0.565 72 A N 1.068 124.020 122.820 0.221 0.000 2.425 72 A HA 0.309 4.819 4.320 0.316 0.000 0.242 72 A C 0.701 178.518 177.584 0.388 0.000 1.077 72 A CA -0.394 51.823 52.037 0.300 0.000 0.781 72 A CB 0.167 19.320 19.000 0.256 0.000 1.020 72 A HN 0.353 nan 8.150 nan 0.000 0.494 73 R N 1.320 122.006 120.500 0.311 0.000 2.221 73 R HA 0.406 4.936 4.340 0.316 0.000 0.327 73 R C -1.692 174.744 176.300 0.227 0.000 1.033 73 R CA -0.162 56.104 56.100 0.276 0.000 0.887 73 R CB 0.260 30.663 30.300 0.170 0.000 1.057 73 R HN 0.682 nan 8.270 nan 0.000 0.455 74 Y N 5.165 125.472 120.300 0.012 0.000 2.361 74 Y HA 0.397 5.138 4.550 0.319 0.000 0.332 74 Y C -1.581 174.322 175.900 0.005 0.000 1.101 74 Y CA -2.243 55.819 58.100 -0.064 0.000 1.137 74 Y CB 1.363 39.710 38.460 -0.188 0.000 1.207 74 Y HN 0.608 nan 8.280 nan 0.000 0.463 75 P HA 0.100 nan 4.420 nan 0.000 0.280 75 P C -0.869 176.482 177.300 0.086 0.000 1.272 75 P CA -0.533 62.602 63.100 0.059 0.000 0.819 75 P CB 0.970 32.679 31.700 0.014 0.000 1.122 76 D N -0.640 119.805 120.400 0.075 0.000 2.488 76 D HA 0.212 5.042 4.640 0.316 0.000 0.238 76 D C 1.363 177.691 176.300 0.046 0.000 1.138 76 D CA 1.954 55.996 54.000 0.069 0.000 0.873 76 D CB -0.170 40.666 40.800 0.060 0.000 1.183 76 D HN 0.711 nan 8.370 nan 0.000 0.458 77 G N 2.690 111.515 108.800 0.042 0.000 2.238 77 G HA2 -0.177 3.973 3.960 0.316 0.000 0.217 77 G HA3 -0.177 3.973 3.960 0.316 0.000 0.217 77 G C 0.355 175.256 174.900 0.002 0.000 0.996 77 G CA 0.085 45.197 45.100 0.021 0.000 0.632 77 G HN 0.539 nan 8.290 nan 0.000 0.503 78 I N 1.834 122.410 120.570 0.010 0.000 2.418 78 I HA 0.495 4.855 4.170 0.316 0.000 0.287 78 I C 0.415 176.569 176.117 0.061 0.000 1.008 78 I CA -0.817 60.462 61.300 -0.034 0.000 1.104 78 I CB 2.060 39.941 38.000 -0.198 0.000 1.264 78 I HN 0.091 nan 8.210 nan 0.000 0.438 79 S N 4.411 120.117 115.700 0.009 0.000 2.533 79 S HA 0.042 4.702 4.470 0.316 0.000 0.282 79 S C 0.068 174.632 174.600 -0.059 0.000 1.304 79 S CA -0.166 58.042 58.200 0.013 0.000 1.063 79 S CB -0.003 63.211 63.200 0.022 0.000 0.881 79 S HN 0.470 nan 8.310 nan 0.000 0.493 80 H N 6.256 125.135 119.070 -0.318 0.000 2.982 80 H HA 0.141 4.889 4.556 0.319 0.000 0.261 80 H C 0.700 175.788 175.328 -0.400 0.000 1.603 80 H CA -0.741 54.835 56.048 -0.787 0.000 1.398 80 H CB -0.765 28.552 29.762 -0.741 0.000 1.693 80 H HN 0.808 nan 8.280 nan 0.000 0.535 81 F N 3.749 123.609 119.950 -0.150 0.000 2.087 81 F HA -0.333 4.385 4.527 0.318 0.000 0.299 81 F C 2.107 177.850 175.800 -0.096 0.000 1.100 81 F CA 2.193 60.138 58.000 -0.091 0.000 1.226 81 F CB -0.275 38.708 39.000 -0.027 0.000 0.983 81 F HN 0.563 nan 8.300 nan 0.000 0.479 82 A N -0.321 122.511 122.820 0.019 0.000 1.940 82 A HA -0.240 4.270 4.320 0.316 0.000 0.219 82 A C 2.131 179.577 177.584 -0.230 0.000 1.176 82 A CA 1.902 53.879 52.037 -0.099 0.000 0.631 82 A CB -0.767 18.251 19.000 0.030 0.000 0.814 82 A HN 0.660 nan 8.150 nan 0.000 0.446 83 Q N -0.799 118.651 119.800 -0.583 0.000 2.083 83 Q HA -0.110 4.420 4.340 0.316 0.000 0.198 83 Q C 1.669 177.550 176.000 -0.198 0.000 0.969 83 Q CA 1.026 56.474 55.803 -0.592 0.000 0.838 83 Q CB -0.180 27.951 28.738 -1.010 0.000 0.900 83 Q HN 0.597 nan 8.270 nan 0.000 0.436 84 E N 0.224 120.239 120.200 -0.308 0.000 2.333 84 E HA -0.177 4.363 4.350 0.316 0.000 0.200 84 E C 1.746 178.056 176.600 -0.482 0.000 1.010 84 E CA 0.621 56.827 56.400 -0.323 0.000 0.841 84 E CB -0.145 29.354 29.700 -0.334 0.000 0.757 84 E HN 0.375 nan 8.360 nan 0.000 0.508 85 C N 0.011 119.001 119.300 -0.516 0.000 2.514 85 C HA 0.060 4.710 4.460 0.316 0.000 0.271 85 C C 1.035 175.845 174.990 -0.301 0.000 1.399 85 C CA -0.329 58.350 59.018 -0.564 0.000 1.765 85 C CB -0.964 26.415 27.740 -0.602 0.000 1.893 85 C HN 0.093 nan 8.230 nan 0.000 0.531 86 F N 1.773 121.685 119.950 -0.063 0.000 2.377 86 F HA 0.332 4.998 4.527 0.232 0.000 0.328 86 F C -0.866 174.948 175.800 0.023 0.000 1.094 86 F CA -2.052 55.962 58.000 0.024 0.000 1.093 86 F CB 0.307 39.335 39.000 0.047 0.000 1.214 86 F HN -0.064 nan 8.300 nan 0.000 0.518 87 P HA -0.015 nan 4.420 nan 0.000 0.240 87 P C 0.543 177.921 177.300 0.129 0.000 1.190 87 P CA 0.894 64.130 63.100 0.227 0.000 0.781 87 P CB 0.250 32.025 31.700 0.125 0.000 0.931 88 E N 0.397 120.645 120.200 0.081 0.000 2.153 88 E HA 0.148 4.688 4.350 0.316 0.000 0.194 88 E C 1.333 177.842 176.600 -0.151 0.000 0.988 88 E CA 1.247 57.637 56.400 -0.017 0.000 0.811 88 E CB -0.710 28.954 29.700 -0.061 0.000 0.746 88 E HN 0.344 nan 8.360 nan 0.000 0.466 89 G N -0.301 108.256 108.800 -0.405 0.000 2.631 89 G HA2 -0.018 4.131 3.960 0.316 0.000 0.504 89 G HA3 -0.018 4.131 3.960 0.316 0.000 0.504 89 G C -0.920 173.740 174.900 -0.401 0.000 1.306 89 G CA -0.494 44.162 45.100 -0.741 0.000 0.897 89 G HN 0.435 nan 8.290 nan 0.000 0.520 90 L N -3.581 117.497 121.223 -0.242 0.000 2.409 90 L HA 0.993 5.522 4.340 0.316 0.000 0.255 90 L C -0.058 176.907 176.870 0.158 0.000 1.027 90 L CA -0.997 53.836 54.840 -0.013 0.000 0.834 90 L CB 1.840 43.888 42.059 -0.018 0.000 1.426 90 L HN 0.903 nan 8.230 nan 0.000 0.411 91 S N 0.740 116.532 115.700 0.153 0.000 2.600 91 S HA 0.801 5.460 4.470 0.316 0.000 0.300 91 S C -0.648 174.021 174.600 0.117 0.000 1.087 91 S CA -0.608 57.664 58.200 0.121 0.000 0.965 91 S CB 1.805 65.031 63.200 0.044 0.000 1.089 91 S HN 0.531 nan 8.310 nan 0.000 0.496 92 I N 1.457 122.041 120.570 0.024 0.000 2.545 92 I HA 0.426 4.785 4.170 0.316 0.000 0.292 92 I C -1.201 174.874 176.117 -0.070 0.000 1.040 92 I CA -0.628 60.632 61.300 -0.066 0.000 1.068 92 I CB 2.098 39.937 38.000 -0.268 0.000 1.251 92 I HN 0.437 nan 8.210 nan 0.000 0.424 93 D N 5.891 126.288 120.400 -0.004 0.000 2.502 93 D HA 0.432 5.262 4.640 0.316 0.000 0.249 93 D C -0.839 175.443 176.300 -0.030 0.000 1.092 93 D CA -0.421 53.626 54.000 0.079 0.000 0.839 93 D CB 2.935 43.816 40.800 0.136 0.000 1.264 93 D HN 0.416 nan 8.370 nan 0.000 0.511 94 R N 0.760 121.258 120.500 -0.002 0.000 2.673 94 R HA 0.519 5.049 4.340 0.316 0.000 0.281 94 R C -1.253 175.014 176.300 -0.054 0.000 0.991 94 R CA -0.529 55.497 56.100 -0.122 0.000 0.896 94 R CB 1.818 32.034 30.300 -0.141 0.000 1.201 94 R HN 0.455 nan 8.270 nan 0.000 0.457 95 T N -0.140 114.321 114.554 -0.155 0.000 2.848 95 T HA 0.549 5.089 4.350 0.316 0.000 0.285 95 T C -0.773 173.828 174.700 -0.164 0.000 0.995 95 T CA -0.713 61.339 62.100 -0.079 0.000 0.970 95 T CB 1.796 70.629 68.868 -0.060 0.000 0.976 95 T HN 0.184 nan 8.240 nan 0.000 0.441 96 V N 3.343 123.217 119.914 -0.066 0.000 2.409 96 V HA 0.532 4.842 4.120 0.316 0.000 0.290 96 V C 0.148 176.163 176.094 -0.133 0.000 1.017 96 V CA -0.912 61.295 62.300 -0.155 0.000 0.841 96 V CB 1.324 33.037 31.823 -0.182 0.000 1.003 96 V HN 0.969 nan 8.190 nan 0.000 0.426 97 R N 4.497 124.910 120.500 -0.144 0.000 2.229 97 R HA 0.511 5.041 4.340 0.316 0.000 0.332 97 R C -1.346 174.884 176.300 -0.117 0.000 0.989 97 R CA -0.446 55.615 56.100 -0.065 0.000 0.842 97 R CB 0.597 30.883 30.300 -0.022 0.000 1.119 97 R HN 0.491 nan 8.270 nan 0.000 0.456 98 F N 2.915 122.904 119.950 0.066 0.000 2.410 98 F HA 0.181 4.896 4.527 0.313 0.000 0.348 98 F C 0.699 176.533 175.800 0.057 0.000 1.106 98 F CA -0.274 57.780 58.000 0.092 0.000 1.163 98 F CB 1.169 40.182 39.000 0.022 0.000 1.129 98 F HN 0.395 nan 8.300 nan 0.000 0.516 99 E N 2.657 123.023 120.200 0.277 0.000 2.415 99 E HA -0.018 4.522 4.350 0.316 0.000 0.263 99 E C -0.058 176.618 176.600 0.126 0.000 0.995 99 E CA 0.151 56.659 56.400 0.179 0.000 0.915 99 E CB -0.030 29.787 29.700 0.194 0.000 0.951 99 E HN 0.675 nan 8.360 nan 0.000 0.449 100 N N 1.584 120.323 118.700 0.064 0.000 2.714 100 N HA -0.209 4.720 4.740 0.316 0.000 0.250 100 N C -0.666 174.848 175.510 0.005 0.000 1.117 100 N CA 1.017 54.086 53.050 0.032 0.000 0.719 100 N CB -0.428 38.083 38.487 0.040 0.000 1.081 100 N HN 0.534 nan 8.380 nan 0.000 0.557 101 D N -2.157 118.229 120.400 -0.024 0.000 3.309 101 D HA 0.487 5.316 4.640 0.316 0.000 0.335 101 D C 0.190 176.289 176.300 -0.335 0.000 1.393 101 D CA 0.191 54.105 54.000 -0.144 0.000 0.963 101 D CB 0.474 41.214 40.800 -0.101 0.000 1.431 101 D HN 0.030 nan 8.370 nan 0.000 0.583 102 G N -0.865 107.362 108.800 -0.956 0.000 2.563 102 G HA2 0.512 4.662 3.960 0.316 0.000 0.283 102 G HA3 0.512 4.662 3.960 0.316 0.000 0.283 102 G C -0.748 173.732 174.900 -0.700 0.000 1.309 102 G CA 0.081 44.373 45.100 -1.346 0.000 1.022 102 G HN 0.258 nan 8.290 nan 0.000 0.501 103 T N 0.885 115.301 114.554 -0.230 0.000 2.824 103 T HA 0.473 5.012 4.350 0.316 0.000 0.282 103 T C -0.037 174.944 174.700 0.468 0.000 0.993 103 T CA -0.175 62.031 62.100 0.177 0.000 0.967 103 T CB 1.271 70.190 68.868 0.085 0.000 0.960 103 T HN 0.308 nan 8.240 nan 0.000 0.441 104 M N 2.864 122.781 119.600 0.528 0.000 2.113 104 M HA 0.371 5.041 4.480 0.316 0.000 0.352 104 M C -0.230 176.240 176.300 0.283 0.000 1.170 104 M CA -0.427 55.150 55.300 0.461 0.000 1.053 104 M CB 1.220 34.157 32.600 0.562 0.000 1.601 104 M HN 0.441 nan 8.290 nan 0.000 0.459 105 T N 2.009 116.698 114.554 0.226 0.000 2.792 105 T HA 0.583 5.123 4.350 0.316 0.000 0.280 105 T C -0.434 174.373 174.700 0.177 0.000 0.990 105 T CA -0.793 61.407 62.100 0.166 0.000 0.960 105 T CB 1.097 70.038 68.868 0.121 0.000 0.939 105 T HN 0.737 nan 8.240 nan 0.000 0.439 106 S N 2.138 117.966 115.700 0.213 0.000 2.548 106 S HA 0.563 5.223 4.470 0.316 0.000 0.286 106 S C -1.267 173.540 174.600 0.345 0.000 1.098 106 S CA -0.959 57.387 58.200 0.243 0.000 0.930 106 S CB 1.741 65.101 63.200 0.267 0.000 1.070 106 S HN 0.795 nan 8.310 nan 0.000 0.480 107 H N 1.833 121.021 119.070 0.197 0.000 2.547 107 H HA 0.404 5.158 4.556 0.331 0.000 0.342 107 H C -0.972 174.511 175.328 0.259 0.000 1.048 107 H CA -0.420 55.769 56.048 0.235 0.000 1.204 107 H CB 0.889 30.714 29.762 0.105 0.000 1.493 107 H HN 0.838 nan 8.280 nan 0.000 0.511 108 H N 3.072 121.916 119.070 -0.377 0.000 2.524 108 H HA 0.296 5.030 4.556 0.297 0.000 0.353 108 H C -0.258 174.828 175.328 -0.404 0.000 1.136 108 H CA -1.011 54.860 56.048 -0.294 0.000 1.193 108 H CB 2.304 32.008 29.762 -0.097 0.000 1.558 108 H HN 0.577 nan 8.280 nan 0.000 0.515 109 T N -0.099 114.302 114.554 -0.254 0.000 2.876 109 T HA 0.466 5.006 4.350 0.316 0.000 0.289 109 T C -1.112 173.429 174.700 -0.264 0.000 1.014 109 T CA -0.895 61.116 62.100 -0.148 0.000 0.986 109 T CB 1.229 70.083 68.868 -0.024 0.000 1.021 109 T HN 0.436 nan 8.240 nan 0.000 0.458 110 Y N 0.577 120.962 120.300 0.142 0.000 2.361 110 Y HA 0.606 5.318 4.550 0.271 0.000 0.337 110 Y C 0.227 176.226 175.900 0.164 0.000 0.965 110 Y CA -0.918 57.308 58.100 0.211 0.000 1.091 110 Y CB 1.959 40.611 38.460 0.319 0.000 1.182 110 Y HN 0.592 nan 8.280 nan 0.000 0.450 111 E N 3.009 123.401 120.200 0.319 0.000 2.272 111 E HA 0.313 4.852 4.350 0.316 0.000 0.269 111 E C -1.631 175.127 176.600 0.263 0.000 0.877 111 E CA -1.087 55.466 56.400 0.255 0.000 0.755 111 E CB 3.346 33.133 29.700 0.145 0.000 1.192 111 E HN 0.509 nan 8.360 nan 0.000 0.422 112 L N 2.724 124.111 121.223 0.273 0.000 2.265 112 L HA 0.308 4.838 4.340 0.316 0.000 0.288 112 L C -0.425 176.478 176.870 0.054 0.000 1.058 112 L CA -0.016 54.883 54.840 0.098 0.000 0.809 112 L CB 0.672 42.767 42.059 0.060 0.000 1.179 112 L HN 0.274 nan 8.230 nan 0.000 0.429 113 D N 4.107 124.522 120.400 0.025 0.000 2.483 113 D HA 0.236 5.066 4.640 0.316 0.000 0.281 113 D C 0.466 176.762 176.300 -0.007 0.000 1.174 113 D CA 0.137 54.152 54.000 0.024 0.000 0.938 113 D CB 0.302 41.133 40.800 0.051 0.000 1.002 113 D HN 0.704 nan 8.370 nan 0.000 0.501 114 D N 1.147 121.528 120.400 -0.032 0.000 4.555 114 D HA -0.281 4.549 4.640 0.316 0.000 0.183 114 D C 0.692 176.929 176.300 -0.105 0.000 0.666 114 D CA 3.212 57.178 54.000 -0.056 0.000 1.462 114 D CB -1.090 39.691 40.800 -0.032 0.000 0.915 114 D HN 0.390 nan 8.370 nan 0.000 0.477 115 T N -1.921 112.587 114.554 -0.077 0.000 3.252 115 T HA 0.480 5.020 4.350 0.316 0.000 0.286 115 T C 0.398 175.081 174.700 -0.028 0.000 1.013 115 T CA 0.197 62.239 62.100 -0.096 0.000 0.914 115 T CB -0.550 68.281 68.868 -0.062 0.000 1.131 115 T HN 0.551 nan 8.240 nan 0.000 0.529 116 C N 1.940 121.236 119.300 -0.006 0.000 2.379 116 C HA 0.799 5.449 4.460 0.316 0.000 0.323 116 C C -0.161 174.865 174.990 0.061 0.000 1.262 116 C CA -0.401 58.663 59.018 0.077 0.000 1.581 116 C CB 0.488 28.282 27.740 0.091 0.000 2.221 116 C HN 0.470 nan 8.230 nan 0.000 0.497 117 V N 6.776 126.775 119.914 0.143 0.000 2.394 117 V HA 0.454 4.764 4.120 0.316 0.000 0.282 117 V C -0.043 176.222 176.094 0.286 0.000 1.031 117 V CA -0.337 62.027 62.300 0.106 0.000 0.881 117 V CB 1.461 33.227 31.823 -0.094 0.000 0.982 117 V HN 0.708 nan 8.190 nan 0.000 0.451 118 V N 4.044 124.117 119.914 0.266 0.000 2.398 118 V HA 0.495 4.805 4.120 0.316 0.000 0.286 118 V C 0.186 176.452 176.094 0.285 0.000 1.026 118 V CA -0.160 62.322 62.300 0.303 0.000 0.868 118 V CB 1.866 33.855 31.823 0.277 0.000 0.982 118 V HN 0.880 nan 8.190 nan 0.000 0.443 119 S N 5.832 121.692 115.700 0.267 0.000 2.454 119 S HA 0.700 5.360 4.470 0.316 0.000 0.306 119 S C -0.523 174.137 174.600 0.100 0.000 1.100 119 S CA -0.800 57.413 58.200 0.022 0.000 1.087 119 S CB 0.744 63.969 63.200 0.042 0.000 1.019 119 S HN 0.731 nan 8.310 nan 0.000 0.480 120 R N 3.712 124.197 120.500 -0.025 0.000 2.480 120 R HA 0.613 5.143 4.340 0.316 0.000 0.306 120 R C -1.139 175.127 176.300 -0.058 0.000 0.958 120 R CA -0.498 55.636 56.100 0.055 0.000 0.861 120 R CB 1.593 31.924 30.300 0.053 0.000 1.171 120 R HN 0.564 nan 8.270 nan 0.000 0.445 121 I N 1.934 122.474 120.570 -0.050 0.000 2.498 121 I HA 0.288 4.648 4.170 0.316 0.000 0.290 121 I C -0.070 176.001 176.117 -0.077 0.000 1.032 121 I CA -0.713 60.491 61.300 -0.160 0.000 1.073 121 I CB 2.549 40.363 38.000 -0.311 0.000 1.251 121 I HN 0.618 nan 8.210 nan 0.000 0.426 122 T N 3.219 117.750 114.554 -0.039 0.000 2.823 122 T HA 0.731 5.270 4.350 0.316 0.000 0.279 122 T C -0.860 173.830 174.700 -0.017 0.000 0.998 122 T CA -0.824 61.256 62.100 -0.033 0.000 0.994 122 T CB 2.030 70.900 68.868 0.002 0.000 0.960 122 T HN 0.335 nan 8.240 nan 0.000 0.448 123 V N 2.687 122.568 119.914 -0.054 0.000 2.686 123 V HA 0.604 4.914 4.120 0.316 0.000 0.306 123 V C -1.581 174.506 176.094 -0.012 0.000 1.065 123 V CA -0.870 61.434 62.300 0.007 0.000 0.894 123 V CB 2.023 33.875 31.823 0.047 0.000 1.004 123 V HN 1.058 nan 8.190 nan 0.000 0.424 124 N N 4.756 123.492 118.700 0.061 0.000 2.417 124 N HA 0.556 5.486 4.740 0.316 0.000 0.274 124 N C -1.191 174.414 175.510 0.159 0.000 0.987 124 N CA -0.343 52.750 53.050 0.072 0.000 0.912 124 N CB 1.450 39.977 38.487 0.066 0.000 1.177 124 N HN 0.673 nan 8.380 nan 0.000 0.490 125 C N 2.235 121.633 119.300 0.164 0.000 2.258 125 C HA 0.471 5.121 4.460 0.316 0.000 0.321 125 C C -0.587 174.627 174.990 0.373 0.000 1.168 125 C CA -0.992 58.184 59.018 0.263 0.000 1.531 125 C CB -0.946 26.730 27.740 -0.107 0.000 2.095 125 C HN 0.631 nan 8.230 nan 0.000 0.449 126 D N 0.670 121.355 120.400 0.475 0.000 2.433 126 D HA 0.553 5.383 4.640 0.316 0.000 0.236 126 D C 0.780 177.235 176.300 0.258 0.000 1.026 126 D CA 0.251 54.442 54.000 0.318 0.000 0.884 126 D CB 1.888 42.789 40.800 0.170 0.000 1.384 126 D HN 0.788 nan 8.370 nan 0.000 0.477 127 G N 0.707 109.609 108.800 0.170 0.000 2.249 127 G HA2 -0.283 3.867 3.960 0.316 0.000 0.273 127 G HA3 -0.283 3.867 3.960 0.316 0.000 0.273 127 G C -0.096 174.787 174.900 -0.029 0.000 1.036 127 G CA -0.054 45.075 45.100 0.049 0.000 0.824 127 G HN 0.331 nan 8.290 nan 0.000 0.504 128 F N 0.131 120.092 119.950 0.019 0.000 2.399 128 F HA 0.400 5.117 4.527 0.316 0.000 0.342 128 F C 1.090 176.878 175.800 -0.020 0.000 1.106 128 F CA -0.444 57.550 58.000 -0.011 0.000 1.196 128 F CB 0.914 39.884 39.000 -0.049 0.000 1.163 128 F HN -0.010 nan 8.300 nan 0.000 0.547 129 Q N 4.746 124.605 119.800 0.099 0.000 2.307 129 Q HA 0.140 4.670 4.340 0.316 0.000 0.259 129 Q C -1.697 174.335 176.000 0.053 0.000 0.998 129 Q CA -1.798 54.034 55.803 0.049 0.000 0.923 129 Q CB 0.981 29.727 28.738 0.014 0.000 1.196 129 Q HN 0.332 nan 8.270 nan 0.000 0.416 130 P HA -0.149 nan 4.420 nan 0.000 0.219 130 P C 0.407 177.712 177.300 0.008 0.000 1.146 130 P CA 1.196 64.309 63.100 0.022 0.000 0.808 130 P CB 0.359 32.070 31.700 0.018 0.000 0.779 131 D N -1.702 118.704 120.400 0.009 0.000 2.340 131 D HA 0.111 4.941 4.640 0.316 0.000 0.217 131 D C 1.009 177.312 176.300 0.004 0.000 1.081 131 D CA -0.178 53.824 54.000 0.004 0.000 0.842 131 D CB -0.673 40.130 40.800 0.005 0.000 0.934 131 D HN -0.031 nan 8.370 nan 0.000 0.511 132 G N 1.413 110.217 108.800 0.007 0.000 2.580 132 G HA2 0.321 4.471 3.960 0.316 0.000 0.278 132 G HA3 0.321 4.471 3.960 0.316 0.000 0.278 132 G C -1.480 173.414 174.900 -0.011 0.000 1.212 132 G CA -1.117 43.986 45.100 0.004 0.000 0.939 132 G HN -0.093 nan 8.290 nan 0.000 0.513 133 P HA 0.017 nan 4.420 nan 0.000 0.233 133 P C 1.619 178.875 177.300 -0.073 0.000 1.167 133 P CA 0.543 63.626 63.100 -0.028 0.000 0.770 133 P CB 0.359 32.055 31.700 -0.006 0.000 0.837 134 I N -0.700 119.811 120.570 -0.098 0.000 2.206 134 I HA -0.133 4.227 4.170 0.316 0.000 0.239 134 I C 2.391 178.413 176.117 -0.159 0.000 1.078 134 I CA 1.173 62.366 61.300 -0.177 0.000 1.367 134 I CB -0.584 37.299 38.000 -0.196 0.000 1.078 134 I HN -0.153 nan 8.210 nan 0.000 0.413 135 M N 0.231 119.776 119.600 -0.091 0.000 2.374 135 M HA -0.098 4.571 4.480 0.316 0.000 0.264 135 M C 1.900 178.148 176.300 -0.086 0.000 1.067 135 M CA 1.478 56.719 55.300 -0.098 0.000 1.103 135 M CB -1.124 31.452 32.600 -0.039 0.000 1.402 135 M HN 0.189 nan 8.290 nan 0.000 0.444 136 R N -0.009 120.453 120.500 -0.064 0.000 2.334 136 R HA 0.021 4.551 4.340 0.316 0.000 0.216 136 R C -0.141 176.130 176.300 -0.048 0.000 0.905 136 R CA -0.046 56.026 56.100 -0.047 0.000 1.064 136 R CB 0.017 30.301 30.300 -0.026 0.000 1.046 136 R HN 0.202 nan 8.270 nan 0.000 0.508 137 D N 1.488 121.846 120.400 -0.071 0.000 2.699 137 D HA -0.176 4.654 4.640 0.316 0.000 0.239 137 D C -0.261 176.024 176.300 -0.025 0.000 1.136 137 D CA 0.919 54.886 54.000 -0.056 0.000 0.668 137 D CB -0.870 39.904 40.800 -0.044 0.000 1.060 137 D HN 0.346 nan 8.370 nan 0.000 0.429 138 Q N -0.441 119.344 119.800 -0.025 0.000 2.157 138 Q HA 0.306 4.835 4.340 0.316 0.000 0.229 138 Q C 0.156 176.165 176.000 0.015 0.000 0.827 138 Q CA -0.232 55.570 55.803 -0.001 0.000 1.055 138 Q CB 0.765 29.503 28.738 0.000 0.000 1.157 138 Q HN 0.402 nan 8.270 nan 0.000 0.482 139 L N 0.274 121.503 121.223 0.010 0.000 2.292 139 L HA 0.250 4.779 4.340 0.316 0.000 0.284 139 L C 0.838 177.759 176.870 0.085 0.000 1.065 139 L CA -0.327 54.547 54.840 0.056 0.000 0.806 139 L CB 1.316 43.386 42.059 0.018 0.000 1.175 139 L HN -0.013 nan 8.230 nan 0.000 0.431 140 V N 0.513 120.492 119.914 0.109 0.000 3.379 140 V HA 0.075 4.385 4.120 0.316 0.000 0.249 140 V C -0.197 175.959 176.094 0.103 0.000 1.184 140 V CA 0.688 63.040 62.300 0.087 0.000 1.106 140 V CB 0.232 32.093 31.823 0.063 0.000 0.826 140 V HN 0.999 nan 8.190 nan 0.000 0.465 141 D N -1.337 119.151 120.400 0.145 0.000 2.643 141 D HA 0.410 5.240 4.640 0.316 0.000 0.283 141 D C -1.071 175.337 176.300 0.180 0.000 1.242 141 D CA -0.587 53.492 54.000 0.130 0.000 0.863 141 D CB 1.306 42.146 40.800 0.067 0.000 1.382 141 D HN 0.033 nan 8.370 nan 0.000 0.444 142 I N 0.385 121.006 120.570 0.085 0.000 2.389 142 I HA 0.279 4.639 4.170 0.316 0.000 0.288 142 I C -0.192 175.841 176.117 -0.141 0.000 0.999 142 I CA -0.985 60.267 61.300 -0.081 0.000 1.129 142 I CB 1.503 39.500 38.000 -0.005 0.000 1.288 142 I HN 0.201 nan 8.210 nan 0.000 0.444 143 L N 7.708 128.790 121.223 -0.235 0.000 2.410 143 L HA 0.291 4.821 4.340 0.316 0.000 0.273 143 L C -2.103 174.681 176.870 -0.143 0.000 1.152 143 L CA -1.619 53.132 54.840 -0.147 0.000 0.855 143 L CB 0.117 42.094 42.059 -0.136 0.000 1.129 143 L HN 0.220 nan 8.230 nan 0.000 0.463 144 P HA 0.052 nan 4.420 nan 0.000 0.266 144 P C -1.291 175.954 177.300 -0.092 0.000 1.195 144 P CA -0.014 63.034 63.100 -0.087 0.000 0.768 144 P CB 0.451 32.117 31.700 -0.055 0.000 0.838 145 N N -0.852 117.786 118.700 -0.104 0.000 2.610 145 N HA 0.304 5.234 4.740 0.316 0.000 0.264 145 N C -1.272 174.190 175.510 -0.079 0.000 1.348 145 N CA -0.929 52.074 53.050 -0.078 0.000 0.819 145 N CB 1.198 39.638 38.487 -0.078 0.000 1.521 145 N HN 0.041 nan 8.380 nan 0.000 0.497 146 E N 1.022 121.213 120.200 -0.015 0.000 1.998 146 E HA 0.138 4.678 4.350 0.316 0.000 0.257 146 E C -0.267 176.386 176.600 0.088 0.000 1.038 146 E CA -0.308 56.090 56.400 -0.004 0.000 0.869 146 E CB 0.405 30.094 29.700 -0.019 0.000 1.135 146 E HN 0.699 nan 8.360 nan 0.000 0.430 147 T N 0.493 115.034 114.554 -0.022 0.000 2.926 147 T HA 0.164 4.703 4.350 0.316 0.000 0.307 147 T C 0.051 174.777 174.700 0.043 0.000 1.059 147 T CA -0.309 61.785 62.100 -0.011 0.000 1.122 147 T CB 0.608 69.368 68.868 -0.181 0.000 0.972 147 T HN 0.242 nan 8.240 nan 0.000 0.545 148 H N 2.169 121.130 119.070 -0.181 0.000 2.476 148 H HA 0.483 5.228 4.556 0.315 0.000 0.328 148 H C 0.058 175.004 175.328 -0.637 0.000 1.073 148 H CA -0.976 54.825 56.048 -0.411 0.000 1.229 148 H CB 1.055 30.679 29.762 -0.230 0.000 1.432 148 H HN 0.466 nan 8.280 nan 0.000 0.477 149 M N 3.914 122.952 119.600 -0.937 0.000 2.205 149 M HA 0.355 5.024 4.480 0.316 0.000 0.344 149 M C -1.134 174.582 176.300 -0.975 0.000 1.085 149 M CA -0.377 54.425 55.300 -0.830 0.000 1.001 149 M CB 0.592 32.539 32.600 -1.089 0.000 1.626 149 M HN 0.449 nan 8.290 nan 0.000 0.442 150 F N 3.519 123.320 119.950 -0.249 0.000 2.563 150 F HA 0.586 5.302 4.527 0.315 0.000 0.316 150 F C -1.945 173.784 175.800 -0.117 0.000 1.076 150 F CA -1.969 55.934 58.000 -0.162 0.000 0.921 150 F CB 1.439 40.377 39.000 -0.103 0.000 1.209 150 F HN 0.364 nan 8.300 nan 0.000 0.462 151 P HA 0.021 nan 4.420 nan 0.000 0.269 151 P C -0.978 176.392 177.300 0.116 0.000 1.209 151 P CA 0.278 63.409 63.100 0.052 0.000 0.776 151 P CB 0.671 32.398 31.700 0.046 0.000 0.876 152 H N 1.114 120.139 119.070 -0.075 0.000 2.488 152 H HA 0.461 5.206 4.556 0.316 0.000 0.237 152 H C 0.666 175.967 175.328 -0.046 0.000 1.395 152 H CA 0.711 56.723 56.048 -0.060 0.000 1.491 152 H CB -0.295 29.423 29.762 -0.074 0.000 1.567 152 H HN 0.821 nan 8.280 nan 0.000 0.508 153 G N 3.554 112.265 108.800 -0.148 0.000 2.697 153 G HA2 -0.261 3.889 3.960 0.316 0.000 0.240 153 G HA3 -0.261 3.889 3.960 0.316 0.000 0.240 153 G C -1.686 173.198 174.900 -0.027 0.000 1.346 153 G CA -0.253 44.780 45.100 -0.112 0.000 0.887 153 G HN 0.484 nan 8.290 nan 0.000 0.569 154 P HA 0.180 nan 4.420 nan 0.000 0.251 154 P C 0.669 178.043 177.300 0.124 0.000 1.223 154 P CA 0.807 63.939 63.100 0.054 0.000 0.796 154 P CB 0.282 32.012 31.700 0.049 0.000 1.068 155 N N -0.863 117.925 118.700 0.148 0.000 2.167 155 N HA 0.323 5.253 4.740 0.316 0.000 0.234 155 N C -0.230 175.475 175.510 0.326 0.000 1.312 155 N CA 0.083 53.310 53.050 0.296 0.000 0.861 155 N CB 1.902 40.551 38.487 0.269 0.000 1.217 155 N HN 0.043 nan 8.380 nan 0.000 0.504 156 A N 0.391 123.261 122.820 0.083 0.000 2.594 156 A HA 0.757 5.267 4.320 0.316 0.000 0.291 156 A C -0.840 176.480 177.584 -0.439 0.000 1.105 156 A CA -0.604 51.370 52.037 -0.104 0.000 0.694 156 A CB 1.507 20.570 19.000 0.105 0.000 1.291 156 A HN -0.064 nan 8.150 nan 0.000 0.410 157 V N -1.485 118.064 119.914 -0.608 0.000 2.876 157 V HA 0.856 5.166 4.120 0.316 0.000 0.312 157 V C -0.459 175.508 176.094 -0.211 0.000 1.085 157 V CA -0.903 61.140 62.300 -0.427 0.000 0.945 157 V CB 1.712 33.175 31.823 -0.600 0.000 1.017 157 V HN 1.074 nan 8.190 nan 0.000 0.428 158 R N 2.337 122.764 120.500 -0.121 0.000 2.393 158 R HA 0.532 5.062 4.340 0.316 0.000 0.310 158 R C -0.717 175.576 176.300 -0.012 0.000 0.968 158 R CA -0.499 55.528 56.100 -0.123 0.000 0.867 158 R CB 1.759 31.942 30.300 -0.194 0.000 1.124 158 R HN 0.980 nan 8.270 nan 0.000 0.450 159 Q N 5.064 124.868 119.800 0.007 0.000 2.348 159 Q HA 0.355 4.885 4.340 0.316 0.000 0.265 159 Q C -1.395 174.710 176.000 0.176 0.000 0.998 159 Q CA -0.563 55.290 55.803 0.083 0.000 0.831 159 Q CB 1.229 30.068 28.738 0.169 0.000 1.251 159 Q HN 0.564 nan 8.270 nan 0.000 0.456 160 L N 2.606 123.908 121.223 0.133 0.000 2.334 160 L HA 0.940 5.470 4.340 0.316 0.000 0.276 160 L C -0.651 176.160 176.870 -0.098 0.000 1.014 160 L CA -0.665 54.208 54.840 0.055 0.000 0.815 160 L CB 1.946 44.008 42.059 0.006 0.000 1.268 160 L HN 0.763 nan 8.230 nan 0.000 0.428 161 A N 2.024 124.705 122.820 -0.232 0.000 2.612 161 A HA 0.789 5.299 4.320 0.316 0.000 0.293 161 A C -1.789 175.443 177.584 -0.586 0.000 1.075 161 A CA -0.445 51.341 52.037 -0.419 0.000 0.680 161 A CB 1.232 19.897 19.000 -0.558 0.000 1.279 161 A HN 0.403 nan 8.150 nan 0.000 0.411 162 F N 1.081 120.930 119.950 -0.169 0.000 2.347 162 F HA 0.545 5.263 4.527 0.319 0.000 0.366 162 F C -0.020 175.639 175.800 -0.234 0.000 1.107 162 F CA -0.592 57.269 58.000 -0.231 0.000 1.058 162 F CB 1.386 40.262 39.000 -0.207 0.000 1.236 162 F HN 0.308 nan 8.300 nan 0.000 0.456 163 I N 3.233 123.748 120.570 -0.091 0.000 2.328 163 I HA 0.467 4.827 4.170 0.316 0.000 0.287 163 I C 0.615 176.596 176.117 -0.226 0.000 1.012 163 I CA -0.566 60.607 61.300 -0.213 0.000 1.195 163 I CB 1.228 39.099 38.000 -0.216 0.000 1.350 163 I HN 0.653 nan 8.210 nan 0.000 0.464 164 G N 5.644 114.267 108.800 -0.296 0.000 2.389 164 G HA2 0.704 4.854 3.960 0.316 0.000 0.317 164 G HA3 0.704 4.854 3.960 0.316 0.000 0.317 164 G C -1.169 173.488 174.900 -0.404 0.000 1.137 164 G CA -0.262 44.740 45.100 -0.162 0.000 0.870 164 G HN 0.394 nan 8.290 nan 0.000 0.496 165 F N -0.020 120.000 119.950 0.117 0.000 2.539 165 F HA 0.343 5.058 4.527 0.313 0.000 0.318 165 F C 0.636 176.484 175.800 0.080 0.000 1.135 165 F CA -0.736 57.330 58.000 0.110 0.000 0.915 165 F CB 2.467 41.558 39.000 0.152 0.000 1.176 165 F HN 0.286 nan 8.300 nan 0.000 0.440 166 T N 1.596 116.279 114.554 0.214 0.000 2.901 166 T HA 0.352 4.891 4.350 0.316 0.000 0.301 166 T C 0.436 175.219 174.700 0.140 0.000 1.012 166 T CA -0.364 61.819 62.100 0.138 0.000 1.135 166 T CB 0.747 69.666 68.868 0.085 0.000 0.936 166 T HN 0.713 nan 8.240 nan 0.000 0.539 167 T N -0.368 114.247 114.554 0.103 0.000 2.912 167 T HA 0.605 5.145 4.350 0.316 0.000 0.280 167 T C 1.666 176.398 174.700 0.055 0.000 0.989 167 T CA -0.483 61.663 62.100 0.077 0.000 0.995 167 T CB 1.071 69.977 68.868 0.063 0.000 1.077 167 T HN 0.479 nan 8.240 nan 0.000 0.531 168 A N 0.881 123.726 122.820 0.041 0.000 1.972 168 A HA -0.027 4.482 4.320 0.316 0.000 0.219 168 A C 1.763 179.363 177.584 0.027 0.000 1.169 168 A CA 1.696 53.752 52.037 0.031 0.000 0.635 168 A CB -1.080 17.934 19.000 0.023 0.000 0.810 168 A HN 0.974 nan 8.150 nan 0.000 0.446 169 D N -2.473 117.943 120.400 0.027 0.000 2.349 169 D HA 0.302 5.132 4.640 0.316 0.000 0.224 169 D C 1.109 177.423 176.300 0.025 0.000 1.029 169 D CA 0.899 54.913 54.000 0.023 0.000 0.879 169 D CB -0.424 40.388 40.800 0.020 0.000 0.906 169 D HN 0.735 nan 8.370 nan 0.000 0.528 170 G N -1.193 107.625 108.800 0.030 0.000 2.176 170 G HA2 -0.146 4.004 3.960 0.316 0.000 0.232 170 G HA3 -0.146 4.004 3.960 0.316 0.000 0.232 170 G C 0.663 175.583 174.900 0.033 0.000 0.986 170 G CA -0.037 45.081 45.100 0.029 0.000 0.643 170 G HN 0.780 nan 8.290 nan 0.000 0.522 171 G N -0.919 107.905 108.800 0.040 0.000 2.508 171 G HA2 0.635 4.785 3.960 0.316 0.000 0.278 171 G HA3 0.635 4.785 3.960 0.316 0.000 0.278 171 G C -0.345 174.593 174.900 0.063 0.000 1.389 171 G CA -0.419 44.708 45.100 0.045 0.000 1.050 171 G HN 0.884 nan 8.290 nan 0.000 0.522 172 L N -0.294 120.973 121.223 0.074 0.000 2.436 172 L HA 0.531 5.061 4.340 0.316 0.000 0.268 172 L C -0.910 176.042 176.870 0.136 0.000 0.974 172 L CA -0.930 53.970 54.840 0.099 0.000 0.826 172 L CB 2.294 44.392 42.059 0.065 0.000 1.291 172 L HN 0.548 nan 8.230 nan 0.000 0.406 173 M N 5.569 125.298 119.600 0.214 0.000 2.167 173 M HA 0.499 5.169 4.480 0.316 0.000 0.333 173 M C -1.067 175.462 176.300 0.381 0.000 1.030 173 M CA -0.258 55.211 55.300 0.281 0.000 0.963 173 M CB 1.411 34.182 32.600 0.285 0.000 1.589 173 M HN 0.518 nan 8.290 nan 0.000 0.431 174 M N 4.762 124.542 119.600 0.300 0.000 2.149 174 M HA 0.734 5.403 4.480 0.316 0.000 0.342 174 M C -0.461 175.964 176.300 0.208 0.000 1.068 174 M CA -0.216 55.206 55.300 0.204 0.000 0.991 174 M CB 1.234 33.872 32.600 0.063 0.000 1.596 174 M HN 0.786 nan 8.290 nan 0.000 0.439 175 G N 3.569 112.439 108.800 0.117 0.000 2.371 175 G HA2 0.409 4.558 3.960 0.316 0.000 0.326 175 G HA3 0.409 4.558 3.960 0.316 0.000 0.326 175 G C -1.095 173.681 174.900 -0.207 0.000 1.127 175 G CA -0.477 44.466 45.100 -0.263 0.000 0.885 175 G HN 0.786 nan 8.290 nan 0.000 0.477 176 H N 1.749 120.746 119.070 -0.122 0.000 2.641 176 H HA 0.180 4.926 4.556 0.316 0.000 0.295 176 H C -1.136 174.140 175.328 -0.087 0.000 1.070 176 H CA -0.191 55.829 56.048 -0.048 0.000 1.257 176 H CB 1.498 31.255 29.762 -0.009 0.000 1.393 176 H HN 0.403 nan 8.280 nan 0.000 0.464 177 F N 3.704 123.537 119.950 -0.194 0.000 2.420 177 F HA 0.250 4.963 4.527 0.311 0.000 0.342 177 F C -0.550 175.141 175.800 -0.182 0.000 1.113 177 F CA -0.545 57.328 58.000 -0.212 0.000 1.059 177 F CB 1.097 39.948 39.000 -0.249 0.000 1.128 177 F HN 0.366 nan 8.300 nan 0.000 0.475 178 D N 4.397 124.585 120.400 -0.352 0.000 2.616 178 D HA 0.212 5.042 4.640 0.316 0.000 0.238 178 D C -1.763 174.290 176.300 -0.411 0.000 1.354 178 D CA -0.095 53.754 54.000 -0.251 0.000 0.970 178 D CB 1.938 42.640 40.800 -0.163 0.000 1.369 178 D HN 0.445 nan 8.370 nan 0.000 0.585 179 S N 3.354 118.843 115.700 -0.351 0.000 2.647 179 S HA 0.467 5.127 4.470 0.316 0.000 0.300 179 S C -1.068 173.424 174.600 -0.180 0.000 1.129 179 S CA -0.804 57.197 58.200 -0.332 0.000 1.029 179 S CB 0.913 63.878 63.200 -0.391 0.000 1.007 179 S HN 0.378 nan 8.310 nan 0.000 0.484 180 K N 5.208 125.514 120.400 -0.156 0.000 2.235 180 K HA 0.509 5.019 4.320 0.316 0.000 0.266 180 K C -0.923 175.655 176.600 -0.036 0.000 0.980 180 K CA -0.479 55.731 56.287 -0.128 0.000 0.849 180 K CB 0.794 33.217 32.500 -0.128 0.000 1.098 180 K HN 0.661 nan 8.250 nan 0.000 0.445 181 M N 3.376 122.975 119.600 -0.002 0.000 2.149 181 M HA 0.232 4.902 4.480 0.316 0.000 0.342 181 M C -0.827 175.623 176.300 0.250 0.000 1.068 181 M CA -0.519 54.862 55.300 0.134 0.000 0.991 181 M CB 1.985 34.708 32.600 0.205 0.000 1.596 181 M HN 0.506 nan 8.290 nan 0.000 0.439 182 T N 2.828 117.552 114.554 0.284 0.000 2.829 182 T HA 0.438 4.978 4.350 0.316 0.000 0.280 182 T C -0.786 174.130 174.700 0.360 0.000 0.999 182 T CA -0.503 61.788 62.100 0.320 0.000 0.983 182 T CB 1.231 70.216 68.868 0.194 0.000 0.968 182 T HN 0.381 nan 8.240 nan 0.000 0.446 183 F N 3.189 123.290 119.950 0.252 0.000 2.495 183 F HA 0.308 5.018 4.527 0.306 0.000 0.365 183 F C 0.732 176.532 175.800 -0.000 0.000 1.090 183 F CA -1.246 56.776 58.000 0.037 0.000 1.235 183 F CB 0.431 39.451 39.000 0.032 0.000 1.119 183 F HN 0.404 nan 8.300 nan 0.000 0.562 184 N N 4.069 122.527 118.700 -0.402 0.000 2.389 184 N HA 0.229 5.159 4.740 0.316 0.000 0.237 184 N C 0.113 175.180 175.510 -0.740 0.000 1.148 184 N CA 0.183 52.967 53.050 -0.442 0.000 0.854 184 N CB 0.412 38.775 38.487 -0.206 0.000 1.115 184 N HN 0.758 nan 8.380 nan 0.000 0.492 185 G N -1.506 106.390 108.800 -1.507 0.000 2.733 185 G HA2 0.327 4.476 3.960 0.316 0.000 0.288 185 G HA3 0.327 4.476 3.960 0.316 0.000 0.288 185 G C 0.479 175.014 174.900 -0.609 0.000 1.373 185 G CA -0.373 44.084 45.100 -1.072 0.000 0.895 185 G HN 0.081 nan 8.290 nan 0.000 0.479 186 S N -1.225 114.351 115.700 -0.207 0.000 2.492 186 S HA 0.062 4.722 4.470 0.316 0.000 0.218 186 S C 1.200 175.849 174.600 0.082 0.000 1.016 186 S CA 0.118 58.291 58.200 -0.046 0.000 0.916 186 S CB -0.185 62.997 63.200 -0.031 0.000 0.791 186 S HN 0.819 nan 8.310 nan 0.000 0.513 187 R N 1.255 121.863 120.500 0.180 0.000 2.707 187 R HA 0.652 5.181 4.340 0.316 0.000 0.270 187 R C -0.013 176.432 176.300 0.243 0.000 1.083 187 R CA -0.040 56.178 56.100 0.197 0.000 1.182 187 R CB 0.055 30.466 30.300 0.185 0.000 1.084 187 R HN 0.118 nan 8.270 nan 0.000 0.528 188 A N 2.679 125.578 122.820 0.132 0.000 2.396 188 A HA 0.272 4.781 4.320 0.316 0.000 0.279 188 A C -0.156 177.449 177.584 0.035 0.000 1.165 188 A CA -0.591 51.504 52.037 0.097 0.000 0.824 188 A CB -0.202 18.834 19.000 0.061 0.000 1.100 188 A HN 0.727 nan 8.150 nan 0.000 0.516 189 I N 1.622 122.194 120.570 0.002 0.000 2.437 189 I HA 0.427 4.787 4.170 0.316 0.000 0.298 189 I C 0.231 176.334 176.117 -0.024 0.000 0.984 189 I CA -0.705 60.499 61.300 -0.160 0.000 1.214 189 I CB 1.468 39.172 38.000 -0.493 0.000 1.365 189 I HN 0.761 nan 8.210 nan 0.000 0.469 190 E N 7.547 127.725 120.200 -0.037 0.000 2.290 190 E HA 0.260 4.800 4.350 0.316 0.000 0.277 190 E C -1.304 175.359 176.600 0.104 0.000 1.035 190 E CA 0.114 56.528 56.400 0.023 0.000 0.873 190 E CB 0.580 30.282 29.700 0.002 0.000 1.029 190 E HN 0.470 nan 8.360 nan 0.000 0.419 191 I N 7.595 128.226 120.570 0.102 0.000 2.339 191 I HA 0.297 4.657 4.170 0.316 0.000 0.290 191 I C -1.806 174.356 176.117 0.075 0.000 0.994 191 I CA -2.349 59.017 61.300 0.111 0.000 1.191 191 I CB 1.445 39.476 38.000 0.052 0.000 1.343 191 I HN 0.551 nan 8.210 nan 0.000 0.458 192 P HA 0.104 nan 4.420 nan 0.000 0.272 192 P C 0.095 177.440 177.300 0.074 0.000 1.223 192 P CA -0.113 63.035 63.100 0.081 0.000 0.784 192 P CB 0.727 32.503 31.700 0.127 0.000 0.923 193 G N 1.957 110.791 108.800 0.057 0.000 2.634 193 G HA2 0.310 4.459 3.960 0.316 0.000 0.255 193 G HA3 0.310 4.459 3.960 0.316 0.000 0.255 193 G C -2.462 172.471 174.900 0.055 0.000 1.205 193 G CA -1.096 44.030 45.100 0.044 0.000 0.884 193 G HN 0.358 nan 8.290 nan 0.000 0.549 194 P HA 0.097 nan 4.420 nan 0.000 0.264 194 P C -0.183 176.883 177.300 -0.391 0.000 1.183 194 P CA 0.701 63.627 63.100 -0.291 0.000 0.763 194 P CB 0.468 32.035 31.700 -0.221 0.000 0.807 195 H N 0.580 119.153 119.070 -0.828 0.000 3.234 195 H HA 0.516 5.260 4.556 0.314 0.000 0.280 195 H C -1.426 173.035 175.328 -1.444 0.000 1.601 195 H CA -0.706 54.751 56.048 -0.985 0.000 1.198 195 H CB 0.289 29.762 29.762 -0.481 0.000 1.840 195 H HN 0.189 nan 8.280 nan 0.000 0.681 196 F N -0.496 119.098 119.950 -0.594 0.000 2.599 196 F HA 0.572 5.289 4.527 0.316 0.000 0.311 196 F C -0.552 174.907 175.800 -0.569 0.000 1.076 196 F CA -1.038 56.527 58.000 -0.725 0.000 0.937 196 F CB 2.592 41.022 39.000 -0.949 0.000 1.282 196 F HN 0.277 nan 8.300 nan 0.000 0.460 197 V N 1.268 121.023 119.914 -0.265 0.000 2.447 197 V HA 0.339 4.648 4.120 0.316 0.000 0.292 197 V C -0.506 175.435 176.094 -0.254 0.000 1.021 197 V CA -0.787 61.362 62.300 -0.251 0.000 0.850 197 V CB 1.585 33.303 31.823 -0.174 0.000 1.005 197 V HN 0.831 nan 8.190 nan 0.000 0.426 198 T N 6.762 121.084 114.554 -0.387 0.000 2.814 198 T HA 0.569 5.109 4.350 0.316 0.000 0.297 198 T C -0.095 174.347 174.700 -0.429 0.000 0.956 198 T CA 0.338 62.166 62.100 -0.454 0.000 1.123 198 T CB 0.255 68.644 68.868 -0.799 0.000 0.902 198 T HN 0.422 nan 8.240 nan 0.000 0.528 199 I N 4.264 124.683 120.570 -0.251 0.000 2.447 199 I HA 0.457 4.817 4.170 0.316 0.000 0.287 199 I C -0.615 175.432 176.117 -0.117 0.000 1.023 199 I CA -0.744 60.459 61.300 -0.163 0.000 1.083 199 I CB 1.547 39.462 38.000 -0.141 0.000 1.245 199 I HN 0.467 nan 8.210 nan 0.000 0.434 200 I N 5.451 125.979 120.570 -0.070 0.000 2.436 200 I HA 0.477 4.836 4.170 0.316 0.000 0.289 200 I C -0.416 175.682 176.117 -0.031 0.000 1.010 200 I CA -0.161 61.114 61.300 -0.040 0.000 1.098 200 I CB 2.173 40.173 38.000 -0.000 0.000 1.266 200 I HN 0.463 nan 8.210 nan 0.000 0.434 201 T N 4.708 119.245 114.554 -0.030 0.000 2.893 201 T HA 0.570 5.110 4.350 0.316 0.000 0.293 201 T C -0.841 173.859 174.700 -0.001 0.000 1.027 201 T CA -0.948 61.142 62.100 -0.017 0.000 0.988 201 T CB 2.121 70.992 68.868 0.004 0.000 1.043 201 T HN 0.461 nan 8.240 nan 0.000 0.461 202 K N 2.121 122.521 120.400 -0.001 0.000 2.535 202 K HA 0.405 4.915 4.320 0.316 0.000 0.250 202 K C -1.170 175.431 176.600 0.002 0.000 0.948 202 K CA -0.481 55.811 56.287 0.007 0.000 0.796 202 K CB 1.560 34.060 32.500 -0.001 0.000 1.216 202 K HN 0.532 nan 8.250 nan 0.000 0.432 203 Q N 4.105 123.911 119.800 0.009 0.000 2.230 203 Q HA 0.571 5.101 4.340 0.316 0.000 0.253 203 Q C -0.515 175.458 176.000 -0.045 0.000 0.919 203 Q CA -0.759 55.029 55.803 -0.025 0.000 0.908 203 Q CB 1.937 30.662 28.738 -0.022 0.000 1.245 203 Q HN 0.738 nan 8.270 nan 0.000 0.437 204 M N -0.358 119.198 119.600 -0.073 0.000 2.618 204 M HA 0.636 5.306 4.480 0.316 0.000 0.281 204 M C -1.430 174.799 176.300 -0.118 0.000 1.267 204 M CA -1.143 54.112 55.300 -0.075 0.000 0.845 204 M CB 2.090 34.668 32.600 -0.036 0.000 1.732 204 M HN 0.248 nan 8.290 nan 0.000 0.461 205 R N 1.692 122.128 120.500 -0.107 0.000 2.349 205 R HA 0.353 4.882 4.340 0.316 0.000 0.299 205 R C -1.185 175.166 176.300 0.086 0.000 1.027 205 R CA -0.573 55.468 56.100 -0.100 0.000 0.958 205 R CB 0.862 31.095 30.300 -0.113 0.000 1.047 205 R HN 0.754 nan 8.270 nan 0.000 0.468 206 D N 1.342 121.948 120.400 0.343 0.000 2.277 206 D HA 0.032 4.862 4.640 0.316 0.000 0.249 206 D C 0.855 177.232 176.300 0.128 0.000 1.134 206 D CA -0.202 53.878 54.000 0.133 0.000 0.863 206 D CB 1.269 42.036 40.800 -0.054 0.000 1.143 206 D HN 0.549 nan 8.370 nan 0.000 0.458 207 T N 0.252 114.835 114.554 0.048 0.000 2.915 207 T HA -0.169 4.371 4.350 0.316 0.000 0.269 207 T C 1.647 176.362 174.700 0.025 0.000 1.071 207 T CA 1.299 63.423 62.100 0.041 0.000 1.132 207 T CB -0.267 68.611 68.868 0.015 0.000 0.878 207 T HN 0.355 nan 8.240 nan 0.000 0.479 208 S N 0.266 115.958 115.700 -0.014 0.000 2.548 208 S HA 0.107 4.767 4.470 0.316 0.000 0.215 208 S C 0.342 174.908 174.600 -0.057 0.000 0.976 208 S CA -0.364 57.816 58.200 -0.033 0.000 0.908 208 S CB -0.220 62.950 63.200 -0.048 0.000 0.781 208 S HN 0.392 nan 8.310 nan 0.000 0.519 209 D N 1.310 121.649 120.400 -0.101 0.000 2.359 209 D HA 0.386 5.215 4.640 0.316 0.000 0.230 209 D C 0.268 176.560 176.300 -0.014 0.000 1.118 209 D CA -0.293 53.610 54.000 -0.160 0.000 0.844 209 D CB 1.515 42.002 40.800 -0.522 0.000 1.059 209 D HN -0.038 nan 8.370 nan 0.000 0.493 210 K N 1.928 122.342 120.400 0.024 0.000 2.459 210 K HA 0.118 4.628 4.320 0.316 0.000 0.193 210 K C 0.671 177.339 176.600 0.113 0.000 1.030 210 K CA 0.227 56.557 56.287 0.072 0.000 1.026 210 K CB 0.301 32.828 32.500 0.046 0.000 0.809 210 K HN 0.298 nan 8.250 nan 0.000 0.504 211 R N 0.673 121.248 120.500 0.125 0.000 2.583 211 R HA 0.088 4.618 4.340 0.316 0.000 0.268 211 R C -0.302 176.156 176.300 0.265 0.000 1.101 211 R CA -0.666 55.526 56.100 0.153 0.000 1.180 211 R CB 0.293 30.657 30.300 0.107 0.000 1.128 211 R HN -0.047 nan 8.270 nan 0.000 0.568 212 D N 1.379 121.917 120.400 0.230 0.000 2.338 212 D HA 0.062 4.892 4.640 0.316 0.000 0.255 212 D C -0.859 175.652 176.300 0.352 0.000 1.237 212 D CA 0.287 54.453 54.000 0.276 0.000 0.883 212 D CB 0.045 41.011 40.800 0.276 0.000 1.087 212 D HN 0.550 nan 8.370 nan 0.000 0.485 213 H N -0.050 119.030 119.070 0.016 0.000 2.990 213 H HA 0.696 5.441 4.556 0.314 0.000 0.336 213 H C -1.231 173.635 175.328 -0.769 0.000 1.306 213 H CA -1.176 54.693 56.048 -0.299 0.000 1.118 213 H CB 0.973 30.662 29.762 -0.122 0.000 1.856 213 H HN 0.059 nan 8.280 nan 0.000 0.538 214 V N -1.614 117.699 119.914 -1.001 0.000 2.914 214 V HA 0.652 4.961 4.120 0.316 0.000 0.314 214 V C -0.481 175.560 176.094 -0.090 0.000 1.084 214 V CA -0.927 60.962 62.300 -0.684 0.000 0.963 214 V CB 1.397 32.731 31.823 -0.814 0.000 1.025 214 V HN 1.031 nan 8.190 nan 0.000 0.432 215 C N 3.431 122.734 119.300 0.005 0.000 2.319 215 C HA 0.748 5.398 4.460 0.316 0.000 0.335 215 C C -0.046 174.933 174.990 -0.017 0.000 1.274 215 C CA -0.081 58.971 59.018 0.058 0.000 1.806 215 C CB 0.293 28.058 27.740 0.042 0.000 2.329 215 C HN 1.034 nan 8.230 nan 0.000 0.524 216 Q N 2.745 122.547 119.800 0.003 0.000 2.323 216 Q HA 0.489 5.019 4.340 0.316 0.000 0.271 216 Q C -0.754 175.220 176.000 -0.043 0.000 1.048 216 Q CA -0.494 55.299 55.803 -0.018 0.000 0.792 216 Q CB 1.358 30.095 28.738 -0.002 0.000 1.280 216 Q HN 0.827 nan 8.270 nan 0.000 0.441 217 R N 2.532 122.998 120.500 -0.058 0.000 2.407 217 R HA 0.377 4.907 4.340 0.316 0.000 0.303 217 R C -1.266 174.953 176.300 -0.134 0.000 0.981 217 R CA -0.242 55.803 56.100 -0.093 0.000 0.905 217 R CB 1.469 31.745 30.300 -0.039 0.000 1.099 217 R HN 0.735 nan 8.270 nan 0.000 0.459 218 E N 3.383 123.438 120.200 -0.242 0.000 2.263 218 E HA 0.272 4.812 4.350 0.316 0.000 0.268 218 E C -1.668 174.890 176.600 -0.069 0.000 0.884 218 E CA -0.812 55.470 56.400 -0.196 0.000 0.766 218 E CB 2.085 31.585 29.700 -0.334 0.000 1.196 218 E HN 0.325 nan 8.360 nan 0.000 0.416 219 V N 2.966 122.896 119.914 0.027 0.000 2.370 219 V HA 0.748 5.057 4.120 0.316 0.000 0.283 219 V C -0.327 175.841 176.094 0.123 0.000 1.023 219 V CA -0.370 62.009 62.300 0.132 0.000 0.857 219 V CB 1.008 32.923 31.823 0.152 0.000 0.985 219 V HN 0.735 nan 8.190 nan 0.000 0.443 220 A N 5.872 128.811 122.820 0.199 0.000 2.381 220 A HA 0.909 5.419 4.320 0.316 0.000 0.299 220 A C -1.281 176.414 177.584 0.185 0.000 1.049 220 A CA -0.542 51.551 52.037 0.093 0.000 0.715 220 A CB 1.275 20.350 19.000 0.125 0.000 1.222 220 A HN 1.096 nan 8.150 nan 0.000 0.428 221 Y N -0.204 120.111 120.300 0.026 0.000 2.479 221 Y HA 0.792 5.531 4.550 0.315 0.000 0.338 221 Y C -0.017 175.811 175.900 -0.119 0.000 1.055 221 Y CA -1.054 57.027 58.100 -0.032 0.000 1.023 221 Y CB 0.919 39.374 38.460 -0.008 0.000 1.287 221 Y HN 0.931 nan 8.280 nan 0.000 0.447 222 A N 2.863 125.540 122.820 -0.238 0.000 2.371 222 A HA 0.674 5.184 4.320 0.316 0.000 0.257 222 A C -0.726 176.808 177.584 -0.083 0.000 1.089 222 A CA 0.236 51.995 52.037 -0.463 0.000 0.794 222 A CB -0.298 17.823 19.000 -1.466 0.000 1.029 222 A HN 1.180 nan 8.150 nan 0.000 0.488 223 H N -1.289 117.741 119.070 -0.066 0.000 3.042 223 H HA 0.721 5.467 4.556 0.316 0.000 0.346 223 H C -0.794 174.609 175.328 0.125 0.000 1.294 223 H CA -0.225 55.842 56.048 0.032 0.000 1.141 223 H CB 0.884 30.701 29.762 0.092 0.000 1.872 223 H HN 0.695 nan 8.280 nan 0.000 0.541 224 S N 0.883 116.714 115.700 0.219 0.000 2.568 224 S HA 0.680 5.339 4.470 0.316 0.000 0.293 224 S C -1.131 173.645 174.600 0.293 0.000 1.089 224 S CA -0.900 57.425 58.200 0.208 0.000 0.945 224 S CB 1.830 65.074 63.200 0.073 0.000 1.077 224 S HN 0.579 nan 8.310 nan 0.000 0.485 225 V N 3.502 123.611 119.914 0.325 0.000 2.334 225 V HA 0.444 4.754 4.120 0.316 0.000 0.281 225 V C -1.981 174.201 176.094 0.147 0.000 1.016 225 V CA -1.526 60.909 62.300 0.226 0.000 0.832 225 V CB 0.934 32.895 31.823 0.231 0.000 0.999 225 V HN 0.899 nan 8.190 nan 0.000 0.439 226 P HA 0.265 nan 4.420 nan 0.000 0.271 226 P C -0.158 177.179 177.300 0.061 0.000 1.216 226 P CA -0.336 62.803 63.100 0.066 0.000 0.771 226 P CB 0.805 32.533 31.700 0.047 0.000 0.864 227 R N 1.817 122.350 120.500 0.055 0.000 2.738 227 R HA 0.350 4.879 4.340 0.316 0.000 0.268 227 R C 0.782 177.106 176.300 0.039 0.000 1.062 227 R CA -0.538 55.592 56.100 0.051 0.000 1.158 227 R CB 0.134 30.462 30.300 0.047 0.000 1.046 227 R HN 0.545 nan 8.270 nan 0.000 0.493 228 I N -2.011 118.581 120.570 0.036 0.000 2.566 228 I HA 0.289 4.649 4.170 0.316 0.000 0.303 228 I C 0.519 176.651 176.117 0.025 0.000 0.983 228 I CA -0.759 60.558 61.300 0.028 0.000 1.235 228 I CB 1.908 39.923 38.000 0.026 0.000 1.386 228 I HN 0.510 nan 8.210 nan 0.000 0.494 229 T N 1.649 116.215 114.554 0.021 0.000 2.925 229 T HA 0.018 4.557 4.350 0.316 0.000 0.245 229 T C 0.912 175.622 174.700 0.017 0.000 1.025 229 T CA 0.691 62.803 62.100 0.019 0.000 1.149 229 T CB -0.300 68.578 68.868 0.016 0.000 0.866 229 T HN 0.802 nan 8.240 nan 0.000 0.437 230 S N 1.092 116.801 115.700 0.015 0.000 2.508 230 S HA 0.697 5.356 4.470 0.316 0.000 0.284 230 S C 0.799 175.407 174.600 0.014 0.000 1.192 230 S CA -0.585 57.623 58.200 0.013 0.000 1.070 230 S CB 1.580 64.787 63.200 0.011 0.000 1.004 230 S HN 0.390 nan 8.310 nan 0.000 0.493 231 A N 2.168 124.996 122.820 0.014 0.000 2.276 231 A HA 0.336 4.846 4.320 0.316 0.000 0.212 231 A C 1.151 178.742 177.584 0.012 0.000 1.230 231 A CA 0.400 52.445 52.037 0.014 0.000 0.844 231 A CB -1.029 17.980 19.000 0.014 0.000 0.860 231 A HN 1.075 nan 8.150 nan 0.000 0.486 232 I N -5.022 115.554 120.570 0.010 0.000 3.746 232 I HA 0.480 4.840 4.170 0.316 0.000 0.262 232 I C 1.249 177.371 176.117 0.008 0.000 1.153 232 I CA 0.363 61.669 61.300 0.009 0.000 1.395 232 I CB -0.598 37.406 38.000 0.008 0.000 1.589 232 I HN -0.028 nan 8.210 nan 0.000 0.441 233 G N 0.000 108.805 108.800 0.008 0.000 5.446 233 G HA2 0.000 4.150 3.960 0.316 0.000 0.244 233 G HA3 0.000 4.150 3.960 0.316 0.000 0.244 233 G CA 0.000 45.104 45.100 0.007 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925