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 1s2t_1_B DATA FIRST_RESID 4 DATA SEQUENCE KVKKTTQLKQ MLNSKDLEFI MEAHNGLSAR IVQEAGFKGI WGSGLSVSAQ DATA SEQUENCE LGVRDSNEAS WTQVVEVLEF MSDASDVPIL LDADTGYGNF NNARRLVRKL DATA SEQUENCE EDRGVAGACL EDKLFPKTNS LHDGRAQPLA DIEEFALKIK ACKDSQTDPD DATA SEQUENCE FCIVARVEAF IAGWGLDEAL KRAEAYRNAG ADAILMHSKK ADPSDIEAFM DATA SEQUENCE KAWNNQGPVV IVPTKYYKTP TDHFRDMGVS MVIWANHNLR ASVSAIQQTT DATA SEQUENCE KQIYDDQSLV NVEDKIVSVK EIFRLQRDDE LVQAEDKYLP K 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.301 56.287 0.024 0.000 0.838 4 K CB 0.000 32.515 32.500 0.025 0.000 1.064 5 V N 2.018 121.948 119.914 0.027 0.000 2.435 5 V HA 0.409 4.530 4.120 0.001 0.000 0.290 5 V C -0.098 176.014 176.094 0.031 0.000 1.030 5 V CA -0.875 61.441 62.300 0.028 0.000 0.881 5 V CB 1.487 33.327 31.823 0.028 0.000 0.983 5 V HN 0.504 nan 8.190 nan 0.000 0.445 6 K N 3.008 123.427 120.400 0.032 0.000 2.469 6 K HA 0.084 4.405 4.320 0.001 0.000 0.274 6 K C 1.010 177.632 176.600 0.037 0.000 0.983 6 K CA -0.041 56.267 56.287 0.036 0.000 0.974 6 K CB 0.754 33.279 32.500 0.042 0.000 0.913 6 K HN 0.529 nan 8.250 nan 0.000 0.493 7 K N 0.735 121.159 120.400 0.040 0.000 2.103 7 K HA -0.173 4.147 4.320 0.001 0.000 0.207 7 K C 2.140 178.753 176.600 0.022 0.000 1.048 7 K CA 2.135 58.443 56.287 0.035 0.000 0.930 7 K CB -0.205 32.318 32.500 0.039 0.000 0.716 7 K HN 0.781 nan 8.250 nan 0.000 0.444 8 T N -0.968 113.605 114.554 0.032 0.000 2.708 8 T HA -0.147 4.204 4.350 0.001 0.000 0.266 8 T C 2.089 176.793 174.700 0.008 0.000 1.037 8 T CA 1.871 63.978 62.100 0.012 0.000 1.146 8 T CB -0.863 68.054 68.868 0.081 0.000 0.865 8 T HN 0.056 nan 8.240 nan 0.000 0.435 9 T N 2.226 116.796 114.554 0.027 0.000 2.720 9 T HA -0.137 4.213 4.350 0.001 0.000 0.268 9 T C 2.196 176.907 174.700 0.018 0.000 1.037 9 T CA 1.584 63.698 62.100 0.024 0.000 1.144 9 T CB -0.447 68.439 68.868 0.029 0.000 0.864 9 T HN 0.535 nan 8.240 nan 0.000 0.444 10 Q N 0.121 119.933 119.800 0.020 0.000 2.096 10 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 10 Q C 2.367 178.376 176.000 0.016 0.000 0.982 10 Q CA 1.179 56.997 55.803 0.024 0.000 0.850 10 Q CB -0.363 28.395 28.738 0.032 0.000 0.901 10 Q HN 0.337 nan 8.270 nan 0.000 0.422 11 L N 1.158 122.381 121.223 -0.000 0.000 2.056 11 L HA -0.155 4.186 4.340 0.001 0.000 0.207 11 L C 2.203 179.062 176.870 -0.019 0.000 1.078 11 L CA 1.862 56.692 54.840 -0.015 0.000 0.749 11 L CB -0.409 41.619 42.059 -0.052 0.000 0.901 11 L HN 0.005 nan 8.230 nan 0.000 0.433 12 K N -0.895 119.494 120.400 -0.019 0.000 2.063 12 K HA -0.242 4.078 4.320 0.001 0.000 0.208 12 K C 2.127 178.729 176.600 0.004 0.000 1.048 12 K CA 1.983 58.266 56.287 -0.008 0.000 0.928 12 K CB -0.130 32.372 32.500 0.004 0.000 0.713 12 K HN 0.518 nan 8.250 nan 0.000 0.442 13 Q N -0.179 119.627 119.800 0.009 0.000 2.124 13 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 13 Q C 2.167 178.173 176.000 0.009 0.000 0.977 13 Q CA 1.868 57.679 55.803 0.013 0.000 0.850 13 Q CB -0.072 28.677 28.738 0.018 0.000 0.901 13 Q HN 0.391 nan 8.270 nan 0.000 0.429 14 M N 0.088 119.692 119.600 0.006 0.000 2.117 14 M HA -0.181 4.300 4.480 0.001 0.000 0.262 14 M C 2.052 178.341 176.300 -0.018 0.000 1.065 14 M CA 1.400 56.699 55.300 -0.002 0.000 1.114 14 M CB -0.199 32.403 32.600 0.003 0.000 1.361 14 M HN 0.209 nan 8.290 nan 0.000 0.408 15 L N -0.132 121.080 121.223 -0.017 0.000 2.083 15 L HA -0.200 4.141 4.340 0.001 0.000 0.209 15 L C 1.582 178.452 176.870 0.001 0.000 1.083 15 L CA 0.812 55.641 54.840 -0.018 0.000 0.752 15 L CB -0.655 41.399 42.059 -0.009 0.000 0.899 15 L HN 0.383 nan 8.230 nan 0.000 0.433 16 N N -0.354 118.352 118.700 0.009 0.000 2.270 16 N HA 0.015 4.755 4.740 0.001 0.000 0.198 16 N C 0.687 176.205 175.510 0.013 0.000 1.117 16 N CA 0.186 53.247 53.050 0.018 0.000 0.845 16 N CB 0.261 38.761 38.487 0.022 0.000 0.980 16 N HN 0.285 nan 8.380 nan 0.000 0.486 17 S N 0.822 116.526 115.700 0.005 0.000 2.608 17 S HA 0.119 4.589 4.470 0.001 0.000 0.261 17 S C 1.177 175.780 174.600 0.006 0.000 1.314 17 S CA -0.468 57.736 58.200 0.007 0.000 0.992 17 S CB 1.211 64.414 63.200 0.005 0.000 0.935 17 S HN 0.308 nan 8.310 nan 0.000 0.564 18 K N -0.373 120.033 120.400 0.010 0.000 2.444 18 K HA 0.189 4.509 4.320 0.001 0.000 0.193 18 K C -0.709 175.897 176.600 0.010 0.000 1.024 18 K CA 0.004 56.298 56.287 0.012 0.000 1.077 18 K CB -0.131 32.379 32.500 0.016 0.000 0.833 18 K HN 0.473 nan 8.250 nan 0.000 0.517 19 D N 1.472 121.875 120.400 0.004 0.000 2.272 19 D HA 0.141 4.781 4.640 0.001 0.000 0.247 19 D C -0.712 175.562 176.300 -0.044 0.000 0.990 19 D CA -0.725 53.277 54.000 0.004 0.000 0.931 19 D CB 1.730 42.546 40.800 0.027 0.000 1.195 19 D HN -0.030 nan 8.370 nan 0.000 0.477 20 L N 1.760 122.942 121.223 -0.068 0.000 2.360 20 L HA 0.144 4.484 4.340 0.001 0.000 0.276 20 L C 0.051 176.691 176.870 -0.384 0.000 1.121 20 L CA 0.397 55.100 54.840 -0.228 0.000 0.845 20 L CB 0.122 42.057 42.059 -0.208 0.000 1.143 20 L HN 0.168 nan 8.230 nan 0.000 0.452 21 E N 4.559 124.478 120.200 -0.468 0.000 2.235 21 E HA 0.470 4.820 4.350 0.001 0.000 0.265 21 E C -1.390 174.813 176.600 -0.663 0.000 0.940 21 E CA -0.402 55.781 56.400 -0.361 0.000 0.819 21 E CB 1.784 31.403 29.700 -0.135 0.000 1.206 21 E HN 0.450 nan 8.360 nan 0.000 0.409 22 F N 0.843 120.817 119.950 0.040 0.000 2.556 22 F HA 0.480 5.007 4.527 0.001 0.000 0.314 22 F C 0.205 176.058 175.800 0.089 0.000 1.106 22 F CA -1.054 56.950 58.000 0.006 0.000 0.911 22 F CB 1.412 40.582 39.000 0.283 0.000 1.190 22 F HN 0.267 nan 8.300 nan 0.000 0.448 23 I N 0.928 121.528 120.570 0.050 0.000 2.608 23 I HA 0.784 4.954 4.170 0.001 0.000 0.295 23 I C -1.247 174.798 176.117 -0.121 0.000 1.049 23 I CA -1.089 60.224 61.300 0.023 0.000 1.063 23 I CB 2.230 40.247 38.000 0.028 0.000 1.248 23 I HN 0.630 nan 8.210 nan 0.000 0.424 24 M N 4.639 124.070 119.600 -0.283 0.000 2.336 24 M HA 0.371 4.852 4.480 0.001 0.000 0.342 24 M C -0.170 176.136 176.300 0.010 0.000 1.128 24 M CA -0.065 55.051 55.300 -0.307 0.000 1.016 24 M CB 1.411 33.407 32.600 -1.008 0.000 1.665 24 M HN 0.735 nan 8.290 nan 0.000 0.445 25 E N 3.071 123.375 120.200 0.172 0.000 2.414 25 E HA 0.452 4.802 4.350 0.001 0.000 0.263 25 E C -1.695 174.997 176.600 0.153 0.000 1.000 25 E CA 0.157 56.719 56.400 0.269 0.000 0.914 25 E CB 0.612 30.516 29.700 0.340 0.000 0.948 25 E HN 0.774 nan 8.360 nan 0.000 0.444 26 A N 4.305 127.195 122.820 0.118 0.000 2.539 26 A HA 0.436 4.756 4.320 0.001 0.000 0.296 26 A C -0.354 177.262 177.584 0.053 0.000 1.073 26 A CA -0.522 51.538 52.037 0.037 0.000 0.700 26 A CB 1.126 20.118 19.000 -0.013 0.000 1.296 26 A HN 0.878 nan 8.150 nan 0.000 0.405 27 H N -0.177 118.894 119.070 0.002 0.000 3.398 27 H HA 0.245 4.801 4.556 0.001 0.000 0.260 27 H C -0.377 174.947 175.328 -0.007 0.000 1.189 27 H CA 0.371 56.410 56.048 -0.015 0.000 1.145 27 H CB 0.184 29.937 29.762 -0.015 0.000 1.599 27 H HN 0.690 nan 8.280 nan 0.000 0.615 28 N N -0.742 117.833 118.700 -0.208 0.000 3.179 28 N HA 0.172 4.913 4.740 0.001 0.000 0.250 28 N C 1.111 176.570 175.510 -0.085 0.000 1.507 28 N CA -0.166 52.823 53.050 -0.103 0.000 0.883 28 N CB 0.339 38.765 38.487 -0.101 0.000 1.435 28 N HN -0.051 nan 8.380 nan 0.000 0.532 29 G N -0.236 108.550 108.800 -0.022 0.000 2.440 29 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 29 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 29 G C 1.041 175.934 174.900 -0.012 0.000 1.154 29 G CA 1.239 46.354 45.100 0.026 0.000 0.767 29 G HN 0.469 nan 8.290 nan 0.000 0.552 30 L N 1.913 123.107 121.223 -0.049 0.000 2.017 30 L HA -0.068 4.272 4.340 0.001 0.000 0.208 30 L C 3.159 179.991 176.870 -0.064 0.000 1.073 30 L CA 2.698 57.513 54.840 -0.043 0.000 0.745 30 L CB -0.791 41.240 42.059 -0.048 0.000 0.894 30 L HN 0.348 nan 8.230 nan 0.000 0.432 31 S N -0.601 115.009 115.700 -0.150 0.000 2.402 31 S HA -0.105 4.365 4.470 0.001 0.000 0.229 31 S C 2.120 176.680 174.600 -0.067 0.000 1.021 31 S CA 0.788 58.896 58.200 -0.154 0.000 0.974 31 S CB -1.031 61.938 63.200 -0.385 0.000 0.800 31 S HN 0.513 nan 8.310 nan 0.000 0.484 32 A N 2.476 125.262 122.820 -0.056 0.000 1.902 32 A HA -0.058 4.263 4.320 0.001 0.000 0.217 32 A C 2.313 179.916 177.584 0.032 0.000 1.181 32 A CA 1.719 53.756 52.037 0.001 0.000 0.623 32 A CB -0.746 18.262 19.000 0.013 0.000 0.818 32 A HN 0.556 nan 8.150 nan 0.000 0.443 33 R N -0.169 120.347 120.500 0.027 0.000 2.075 33 R HA -0.008 4.332 4.340 0.001 0.000 0.232 33 R C 1.846 178.177 176.300 0.052 0.000 1.126 33 R CA 1.611 57.737 56.100 0.043 0.000 0.963 33 R CB -0.513 29.811 30.300 0.039 0.000 0.858 33 R HN 0.538 nan 8.270 nan 0.000 0.435 34 I N -0.206 120.388 120.570 0.041 0.000 2.226 34 I HA -0.270 3.901 4.170 0.001 0.000 0.245 34 I C 2.077 178.251 176.117 0.096 0.000 1.100 34 I CA 1.052 62.385 61.300 0.055 0.000 1.374 34 I CB -0.214 37.809 38.000 0.038 0.000 1.057 34 I HN 0.041 nan 8.210 nan 0.000 0.413 35 V N 0.495 120.471 119.914 0.103 0.000 2.332 35 V HA -0.334 3.786 4.120 0.001 0.000 0.248 35 V C 2.496 178.724 176.094 0.224 0.000 1.055 35 V CA 2.088 64.494 62.300 0.177 0.000 1.038 35 V CB -0.691 31.194 31.823 0.104 0.000 0.651 35 V HN 0.537 nan 8.190 nan 0.000 0.450 36 Q N -0.041 119.848 119.800 0.148 0.000 2.020 36 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 36 Q C 2.232 178.300 176.000 0.112 0.000 0.982 36 Q CA 2.050 57.934 55.803 0.134 0.000 0.838 36 Q CB -0.160 28.635 28.738 0.094 0.000 0.899 36 Q HN 0.712 nan 8.270 nan 0.000 0.423 37 E N -0.084 120.170 120.200 0.090 0.000 2.209 37 E HA -0.188 4.163 4.350 0.001 0.000 0.196 37 E C 1.736 178.372 176.600 0.060 0.000 0.993 37 E CA 0.815 57.254 56.400 0.066 0.000 0.819 37 E CB -0.082 29.651 29.700 0.054 0.000 0.745 37 E HN 0.454 nan 8.360 nan 0.000 0.477 38 A N 0.190 123.066 122.820 0.092 0.000 2.066 38 A HA 0.110 4.430 4.320 0.001 0.000 0.218 38 A C 1.921 179.490 177.584 -0.025 0.000 1.157 38 A CA 1.305 53.377 52.037 0.059 0.000 0.670 38 A CB -0.100 18.989 19.000 0.149 0.000 0.804 38 A HN 0.381 nan 8.150 nan 0.000 0.453 39 G N -2.836 105.973 108.800 0.016 0.000 2.211 39 G HA2 -0.162 3.799 3.960 0.001 0.000 0.201 39 G HA3 -0.162 3.799 3.960 0.001 0.000 0.201 39 G C 0.010 174.893 174.900 -0.028 0.000 0.997 39 G CA -0.192 44.885 45.100 -0.039 0.000 0.652 39 G HN 0.247 nan 8.290 nan 0.000 0.500 40 F N 1.708 121.706 119.950 0.080 0.000 2.572 40 F HA 0.365 4.893 4.527 0.001 0.000 0.370 40 F C 1.819 177.679 175.800 0.100 0.000 1.103 40 F CA 0.684 58.751 58.000 0.111 0.000 1.286 40 F CB 0.866 39.947 39.000 0.135 0.000 1.105 40 F HN -0.031 nan 8.300 nan 0.000 0.583 41 K N 1.628 122.216 120.400 0.313 0.000 2.459 41 K HA 0.245 4.565 4.320 0.001 0.000 0.193 41 K C 0.725 177.433 176.600 0.180 0.000 1.030 41 K CA 0.372 56.778 56.287 0.198 0.000 1.026 41 K CB 0.137 32.733 32.500 0.160 0.000 0.809 41 K HN 0.780 nan 8.250 nan 0.000 0.504 42 G N 0.446 109.382 108.800 0.226 0.000 2.646 42 G HA2 0.555 4.515 3.960 0.001 0.000 0.291 42 G HA3 0.555 4.515 3.960 0.001 0.000 0.291 42 G C -1.655 173.325 174.900 0.134 0.000 1.445 42 G CA -0.769 44.421 45.100 0.150 0.000 0.814 42 G HN -0.024 nan 8.290 nan 0.000 0.495 43 I N 0.552 121.187 120.570 0.109 0.000 2.569 43 I HA 0.438 4.608 4.170 0.001 0.000 0.296 43 I C -0.788 175.436 176.117 0.179 0.000 1.028 43 I CA -0.800 60.562 61.300 0.104 0.000 1.082 43 I CB 2.623 40.669 38.000 0.076 0.000 1.264 43 I HN 0.632 nan 8.210 nan 0.000 0.429 44 W N 6.357 127.635 121.300 -0.035 0.000 2.294 44 W HA 0.542 5.202 4.660 0.001 0.000 0.314 44 W C -0.341 176.178 176.519 -0.001 0.000 1.044 44 W CA -0.987 56.341 57.345 -0.029 0.000 1.284 44 W CB 1.685 31.121 29.460 -0.040 0.000 1.231 44 W HN 0.630 nan 8.180 nan 0.000 0.419 45 G N 3.842 112.407 108.800 -0.392 0.000 2.741 45 G HA2 0.110 4.071 3.960 0.001 0.000 0.301 45 G HA3 0.110 4.071 3.960 0.001 0.000 0.301 45 G C 0.017 174.397 174.900 -0.867 0.000 0.834 45 G CA -0.286 44.548 45.100 -0.442 0.000 1.683 45 G HN 0.484 nan 8.290 nan 0.000 0.506 46 S N 1.713 116.947 115.700 -0.777 0.000 2.525 46 S HA 0.263 4.734 4.470 0.001 0.000 0.285 46 S C 1.868 176.287 174.600 -0.302 0.000 1.283 46 S CA 0.196 58.024 58.200 -0.620 0.000 1.072 46 S CB 0.810 63.960 63.200 -0.083 0.000 0.867 46 S HN 0.585 nan 8.310 nan 0.000 0.492 47 G N 4.408 113.060 108.800 -0.247 0.000 2.408 47 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 47 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 47 G C 1.211 176.085 174.900 -0.043 0.000 1.150 47 G CA 0.873 45.907 45.100 -0.110 0.000 0.776 47 G HN 0.698 nan 8.290 nan 0.000 0.542 48 L N 0.969 122.182 121.223 -0.017 0.000 2.027 48 L HA 0.070 4.411 4.340 0.001 0.000 0.206 48 L C 2.844 179.696 176.870 -0.030 0.000 1.074 48 L CA 2.358 57.195 54.840 -0.006 0.000 0.745 48 L CB -0.682 41.387 42.059 0.016 0.000 0.898 48 L HN 0.140 nan 8.230 nan 0.000 0.433 49 S N -1.065 114.613 115.700 -0.037 0.000 2.368 49 S HA -0.137 4.334 4.470 0.001 0.000 0.224 49 S C 1.952 176.530 174.600 -0.036 0.000 1.029 49 S CA 1.373 59.532 58.200 -0.068 0.000 0.988 49 S CB -0.384 62.809 63.200 -0.012 0.000 0.838 49 S HN 0.336 nan 8.310 nan 0.000 0.462 50 V N 2.418 122.329 119.914 -0.005 0.000 2.295 50 V HA -0.178 3.942 4.120 0.001 0.000 0.246 50 V C 2.716 178.816 176.094 0.010 0.000 1.049 50 V CA 2.013 64.325 62.300 0.020 0.000 1.024 50 V CB -1.054 30.770 31.823 0.002 0.000 0.648 50 V HN 0.694 nan 8.190 nan 0.000 0.447 51 S N 1.119 116.820 115.700 0.002 0.000 2.368 51 S HA -0.165 4.306 4.470 0.001 0.000 0.225 51 S C 2.134 176.729 174.600 -0.007 0.000 1.030 51 S CA 1.399 59.605 58.200 0.009 0.000 0.999 51 S CB -0.657 62.553 63.200 0.017 0.000 0.844 51 S HN 0.572 nan 8.310 nan 0.000 0.459 52 A N 2.694 125.496 122.820 -0.030 0.000 1.902 52 A HA -0.188 4.133 4.320 0.001 0.000 0.217 52 A C 2.374 179.925 177.584 -0.056 0.000 1.181 52 A CA 1.881 53.888 52.037 -0.050 0.000 0.623 52 A CB -1.092 17.859 19.000 -0.081 0.000 0.818 52 A HN 0.828 nan 8.150 nan 0.000 0.443 53 Q N 0.033 119.795 119.800 -0.063 0.000 2.226 53 Q HA -0.013 4.328 4.340 0.001 0.000 0.204 53 Q C 1.555 177.552 176.000 -0.005 0.000 0.975 53 Q CA 1.821 57.605 55.803 -0.032 0.000 0.866 53 Q CB -0.681 28.089 28.738 0.052 0.000 0.915 53 Q HN 0.578 nan 8.270 nan 0.000 0.440 54 L N -0.302 120.920 121.223 -0.001 0.000 2.478 54 L HA 0.190 4.530 4.340 0.001 0.000 0.223 54 L C 1.267 178.134 176.870 -0.004 0.000 1.140 54 L CA 0.532 55.372 54.840 0.000 0.000 0.842 54 L CB -0.353 41.711 42.059 0.008 0.000 0.953 54 L HN 0.682 nan 8.230 nan 0.000 0.452 55 G N 0.305 109.099 108.800 -0.010 0.000 2.157 55 G HA2 -0.248 3.713 3.960 0.001 0.000 0.248 55 G HA3 -0.248 3.713 3.960 0.001 0.000 0.248 55 G C 0.271 175.169 174.900 -0.004 0.000 0.979 55 G CA 0.217 45.311 45.100 -0.010 0.000 0.650 55 G HN 0.265 nan 8.290 nan 0.000 0.529 56 V N -2.920 116.996 119.914 0.003 0.000 3.177 56 V HA 0.954 5.075 4.120 0.001 0.000 0.319 56 V C 0.619 176.721 176.094 0.013 0.000 1.125 56 V CA -1.637 60.670 62.300 0.012 0.000 1.029 56 V CB 1.247 33.084 31.823 0.023 0.000 1.119 56 V HN 0.322 nan 8.190 nan 0.000 0.452 57 R N 0.331 120.844 120.500 0.022 0.000 2.560 57 R HA 0.363 4.703 4.340 0.001 0.000 0.270 57 R C -0.263 176.055 176.300 0.031 0.000 1.074 57 R CA -0.214 55.900 56.100 0.024 0.000 1.140 57 R CB 0.170 30.487 30.300 0.029 0.000 1.073 57 R HN 0.868 nan 8.270 nan 0.000 0.527 58 D N 0.044 120.459 120.400 0.026 0.000 2.994 58 D HA 0.086 4.726 4.640 0.001 0.000 0.240 58 D C -0.649 175.668 176.300 0.028 0.000 1.195 58 D CA 0.308 54.323 54.000 0.024 0.000 0.957 58 D CB -0.067 40.743 40.800 0.017 0.000 1.105 58 D HN 0.323 nan 8.370 nan 0.000 0.477 59 S N 0.975 116.702 115.700 0.044 0.000 2.825 59 S HA 0.162 4.633 4.470 0.001 0.000 0.242 59 S C -0.045 174.615 174.600 0.101 0.000 0.980 59 S CA -0.642 57.597 58.200 0.065 0.000 1.107 59 S CB -0.415 62.829 63.200 0.073 0.000 1.172 59 S HN 0.510 nan 8.310 nan 0.000 0.483 60 N N 1.792 120.534 118.700 0.070 0.000 2.725 60 N HA -0.189 4.551 4.740 0.001 0.000 0.251 60 N C 0.696 176.321 175.510 0.191 0.000 1.031 60 N CA 0.612 53.743 53.050 0.134 0.000 0.720 60 N CB -0.311 38.242 38.487 0.110 0.000 0.930 60 N HN 0.620 nan 8.380 nan 0.000 0.543 61 E N 0.385 120.668 120.200 0.137 0.000 2.075 61 E HA 0.071 4.422 4.350 0.001 0.000 0.190 61 E C 1.093 177.762 176.600 0.114 0.000 0.969 61 E CA 0.613 57.079 56.400 0.111 0.000 0.815 61 E CB 0.175 29.918 29.700 0.073 0.000 0.776 61 E HN 0.491 nan 8.360 nan 0.000 0.457 62 A N 2.022 124.909 122.820 0.111 0.000 2.445 62 A HA 0.181 4.501 4.320 0.001 0.000 0.242 62 A C 0.508 178.170 177.584 0.130 0.000 1.075 62 A CA -0.124 51.965 52.037 0.087 0.000 0.777 62 A CB 0.284 19.325 19.000 0.068 0.000 1.013 62 A HN 0.202 nan 8.150 nan 0.000 0.493 63 S N 2.571 118.298 115.700 0.045 0.000 2.614 63 S HA 0.180 4.650 4.470 0.001 0.000 0.265 63 S C 1.141 175.676 174.600 -0.108 0.000 1.303 63 S CA 0.037 58.243 58.200 0.010 0.000 1.000 63 S CB 0.340 63.459 63.200 -0.136 0.000 0.935 63 S HN 1.144 nan 8.310 nan 0.000 0.551 64 W N 1.194 122.288 121.300 -0.342 0.000 2.374 64 W HA -0.116 4.544 4.660 0.000 0.000 0.288 64 W C 1.419 177.714 176.519 -0.375 0.000 1.218 64 W CA 1.550 58.428 57.345 -0.777 0.000 1.245 64 W CB -2.033 26.738 29.460 -1.148 0.000 1.126 64 W HN 0.817 nan 8.180 nan 0.000 0.545 65 T N -0.832 113.145 114.554 -0.962 0.000 2.951 65 T HA -0.153 4.197 4.350 0.001 0.000 0.268 65 T C 1.767 176.255 174.700 -0.354 0.000 1.073 65 T CA 1.488 63.105 62.100 -0.804 0.000 1.134 65 T CB -0.600 67.688 68.868 -0.965 0.000 0.884 65 T HN 0.280 nan 8.240 nan 0.000 0.479 66 Q N 0.430 120.073 119.800 -0.263 0.000 2.172 66 Q HA 0.025 4.365 4.340 0.001 0.000 0.200 66 Q C 2.537 178.498 176.000 -0.065 0.000 0.964 66 Q CA 1.037 56.766 55.803 -0.123 0.000 0.855 66 Q CB -0.274 28.416 28.738 -0.080 0.000 0.918 66 Q HN 0.420 nan 8.270 nan 0.000 0.444 67 V N -0.017 119.855 119.914 -0.070 0.000 2.307 67 V HA -0.211 3.909 4.120 0.001 0.000 0.245 67 V C 2.172 178.260 176.094 -0.009 0.000 1.045 67 V CA 1.291 63.580 62.300 -0.019 0.000 1.024 67 V CB -0.322 31.495 31.823 -0.010 0.000 0.651 67 V HN 0.178 nan 8.190 nan 0.000 0.449 68 V N 0.005 119.904 119.914 -0.026 0.000 2.392 68 V HA -0.317 3.804 4.120 0.001 0.000 0.249 68 V C 2.444 178.533 176.094 -0.008 0.000 1.059 68 V CA 2.419 64.721 62.300 0.004 0.000 1.051 68 V CB -0.531 31.311 31.823 0.032 0.000 0.658 68 V HN 0.679 nan 8.190 nan 0.000 0.455 69 E N -0.169 120.017 120.200 -0.023 0.000 2.077 69 E HA -0.180 4.170 4.350 0.001 0.000 0.193 69 E C 2.178 178.866 176.600 0.147 0.000 0.989 69 E CA 1.441 57.855 56.400 0.022 0.000 0.800 69 E CB -0.023 29.701 29.700 0.040 0.000 0.746 69 E HN 0.404 nan 8.360 nan 0.000 0.452 70 V N 0.735 120.725 119.914 0.127 0.000 2.295 70 V HA -0.259 3.862 4.120 0.001 0.000 0.246 70 V C 2.303 178.482 176.094 0.140 0.000 1.049 70 V CA 1.461 63.855 62.300 0.157 0.000 1.024 70 V CB -0.367 31.500 31.823 0.074 0.000 0.648 70 V HN 0.300 nan 8.190 nan 0.000 0.447 71 L N -0.215 121.051 121.223 0.071 0.000 2.201 71 L HA -0.137 4.204 4.340 0.001 0.000 0.212 71 L C 2.449 179.343 176.870 0.039 0.000 1.105 71 L CA 1.769 56.638 54.840 0.047 0.000 0.775 71 L CB -0.588 41.487 42.059 0.026 0.000 0.913 71 L HN 0.411 nan 8.230 nan 0.000 0.440 72 E N -0.564 119.640 120.200 0.007 0.000 2.077 72 E HA -0.245 4.105 4.350 0.001 0.000 0.193 72 E C 2.165 178.696 176.600 -0.114 0.000 0.989 72 E CA 1.332 57.679 56.400 -0.088 0.000 0.800 72 E CB -0.108 29.477 29.700 -0.191 0.000 0.746 72 E HN 0.406 nan 8.360 nan 0.000 0.452 73 F N 0.435 120.379 119.950 -0.009 0.000 2.186 73 F HA -0.125 4.403 4.527 0.001 0.000 0.299 73 F C 2.390 178.186 175.800 -0.008 0.000 1.090 73 F CA 1.164 59.159 58.000 -0.009 0.000 1.307 73 F CB -0.196 38.797 39.000 -0.013 0.000 1.019 73 F HN 0.067 nan 8.300 nan 0.000 0.489 74 M N -1.252 118.447 119.600 0.164 0.000 2.099 74 M HA -0.209 4.272 4.480 0.001 0.000 0.262 74 M C 2.531 178.867 176.300 0.059 0.000 1.067 74 M CA 1.780 57.132 55.300 0.087 0.000 1.124 74 M CB -0.620 32.011 32.600 0.052 0.000 1.353 74 M HN 0.095 nan 8.290 nan 0.000 0.410 75 S N 0.249 115.974 115.700 0.042 0.000 2.382 75 S HA -0.168 4.303 4.470 0.001 0.000 0.228 75 S C 1.382 175.996 174.600 0.024 0.000 1.027 75 S CA 1.560 59.778 58.200 0.030 0.000 0.991 75 S CB -0.335 62.876 63.200 0.020 0.000 0.823 75 S HN 0.370 nan 8.310 nan 0.000 0.469 76 D N 1.207 121.614 120.400 0.012 0.000 2.219 76 D HA 0.068 4.708 4.640 0.001 0.000 0.205 76 D C 1.602 177.927 176.300 0.041 0.000 0.970 76 D CA 1.152 55.157 54.000 0.008 0.000 0.851 76 D CB -0.293 40.493 40.800 -0.023 0.000 0.943 76 D HN 0.495 nan 8.370 nan 0.000 0.488 77 A N -0.063 122.794 122.820 0.062 0.000 2.379 77 A HA 0.333 4.653 4.320 0.001 0.000 0.236 77 A C 0.461 178.077 177.584 0.053 0.000 1.272 77 A CA -0.079 51.996 52.037 0.064 0.000 0.886 77 A CB -0.012 19.034 19.000 0.076 0.000 0.962 77 A HN 0.143 nan 8.150 nan 0.000 0.504 78 S N -1.790 113.940 115.700 0.049 0.000 2.588 78 S HA 0.537 5.008 4.470 0.001 0.000 0.275 78 S C -0.707 173.923 174.600 0.049 0.000 1.130 78 S CA -0.617 57.614 58.200 0.052 0.000 0.855 78 S CB 1.557 64.790 63.200 0.056 0.000 1.116 78 S HN 0.064 nan 8.310 nan 0.000 0.472 79 D N 0.436 120.868 120.400 0.053 0.000 2.417 79 D HA 0.154 4.794 4.640 0.001 0.000 0.207 79 D C 0.977 177.309 176.300 0.054 0.000 1.075 79 D CA 0.540 54.569 54.000 0.049 0.000 0.851 79 D CB 0.764 41.592 40.800 0.047 0.000 0.976 79 D HN 0.558 nan 8.370 nan 0.000 0.505 80 V N -0.274 119.679 119.914 0.064 0.000 2.863 80 V HA 0.487 4.608 4.120 0.001 0.000 0.307 80 V C -2.476 173.655 176.094 0.061 0.000 1.061 80 V CA -1.972 60.370 62.300 0.071 0.000 1.024 80 V CB 1.235 33.117 31.823 0.099 0.000 1.049 80 V HN -0.188 nan 8.190 nan 0.000 0.471 81 P HA 0.342 nan 4.420 nan 0.000 0.269 81 P C -0.793 176.533 177.300 0.042 0.000 1.209 81 P CA 0.058 63.179 63.100 0.036 0.000 0.776 81 P CB 0.911 32.621 31.700 0.017 0.000 0.876 82 I N 2.465 123.050 120.570 0.026 0.000 2.433 82 I HA 0.271 4.441 4.170 0.001 0.000 0.292 82 I C -0.009 176.109 176.117 0.002 0.000 1.001 82 I CA -1.095 60.222 61.300 0.029 0.000 1.119 82 I CB 1.877 39.890 38.000 0.020 0.000 1.289 82 I HN 0.190 nan 8.210 nan 0.000 0.438 83 L N 7.899 129.146 121.223 0.039 0.000 2.280 83 L HA 0.527 4.868 4.340 0.001 0.000 0.287 83 L C -1.060 175.785 176.870 -0.041 0.000 1.023 83 L CA -0.426 54.436 54.840 0.037 0.000 0.819 83 L CB 1.307 43.470 42.059 0.173 0.000 1.212 83 L HN 0.499 nan 8.230 nan 0.000 0.420 84 L N 4.584 125.748 121.223 -0.098 0.000 2.292 84 L HA 0.430 4.770 4.340 0.001 0.000 0.284 84 L C -0.289 176.407 176.870 -0.290 0.000 1.065 84 L CA 0.175 54.886 54.840 -0.215 0.000 0.806 84 L CB 0.924 42.938 42.059 -0.075 0.000 1.175 84 L HN 0.680 nan 8.230 nan 0.000 0.431 85 D N 4.330 124.383 120.400 -0.578 0.000 2.374 85 D HA 0.242 4.882 4.640 0.001 0.000 0.240 85 D C 0.150 176.368 176.300 -0.135 0.000 1.229 85 D CA 0.205 53.963 54.000 -0.403 0.000 0.895 85 D CB 1.285 41.752 40.800 -0.554 0.000 1.046 85 D HN 0.716 nan 8.370 nan 0.000 0.498 86 A N 4.266 127.076 122.820 -0.017 0.000 2.577 86 A HA 0.175 4.496 4.320 0.001 0.000 0.280 86 A C 0.884 178.467 177.584 -0.001 0.000 1.331 86 A CA -0.290 51.797 52.037 0.082 0.000 0.935 86 A CB -0.046 19.023 19.000 0.114 0.000 1.082 86 A HN 0.660 nan 8.150 nan 0.000 0.525 87 D N -0.410 119.942 120.400 -0.080 0.000 3.608 87 D HA -0.251 4.389 4.640 0.001 0.000 0.152 87 D C 1.237 177.435 176.300 -0.170 0.000 0.971 87 D CA 2.780 56.663 54.000 -0.194 0.000 1.072 87 D CB -1.155 39.376 40.800 -0.448 0.000 0.507 87 D HN 0.655 nan 8.370 nan 0.000 0.520 88 T N -2.000 112.358 114.554 -0.327 0.000 3.122 88 T HA 0.464 4.814 4.350 0.001 0.000 0.250 88 T C 1.285 175.923 174.700 -0.102 0.000 1.067 88 T CA 1.167 63.181 62.100 -0.143 0.000 0.966 88 T CB 0.371 69.161 68.868 -0.131 0.000 1.002 88 T HN 1.269 nan 8.240 nan 0.000 0.542 89 G N 0.874 109.587 108.800 -0.144 0.000 2.159 89 G HA2 -0.260 3.701 3.960 0.001 0.000 0.227 89 G HA3 -0.260 3.701 3.960 0.001 0.000 0.227 89 G C 0.332 175.242 174.900 0.017 0.000 0.986 89 G CA -0.190 44.895 45.100 -0.025 0.000 0.651 89 G HN 0.580 nan 8.290 nan 0.000 0.523 90 Y N -1.662 118.457 120.300 -0.302 0.000 4.177 90 Y HA -0.035 4.516 4.550 0.001 0.000 0.227 90 Y C 1.720 177.651 175.900 0.051 0.000 1.154 90 Y CA 2.122 60.095 58.100 -0.211 0.000 1.887 90 Y CB -1.346 37.024 38.460 -0.149 0.000 1.594 90 Y HN 1.948 nan 8.280 nan 0.000 0.668 91 G N -0.888 108.019 108.800 0.178 0.000 2.403 91 G HA2 0.212 4.172 3.960 0.001 0.000 0.223 91 G HA3 0.212 4.172 3.960 0.001 0.000 0.223 91 G C -0.663 174.292 174.900 0.092 0.000 1.287 91 G CA -0.456 44.764 45.100 0.201 0.000 0.982 91 G HN 0.516 nan 8.290 nan 0.000 0.471 92 N N -0.175 118.521 118.700 -0.007 0.000 2.514 92 N HA 0.515 5.255 4.740 0.001 0.000 0.299 92 N C 1.641 177.078 175.510 -0.122 0.000 1.292 92 N CA 0.146 53.191 53.050 -0.007 0.000 0.963 92 N CB -0.331 38.166 38.487 0.017 0.000 1.124 92 N HN 0.984 nan 8.380 nan 0.000 0.580 93 F N -0.974 118.950 119.950 -0.044 0.000 2.154 93 F HA -0.136 4.391 4.527 0.001 0.000 0.301 93 F C 1.784 177.531 175.800 -0.088 0.000 1.087 93 F CA 1.676 59.627 58.000 -0.082 0.000 1.274 93 F CB -1.039 37.914 39.000 -0.079 0.000 1.009 93 F HN 0.465 nan 8.300 nan 0.000 0.485 94 N N 0.935 118.761 118.700 -1.458 0.000 2.142 94 N HA -0.180 4.560 4.740 0.001 0.000 0.186 94 N C 1.231 176.460 175.510 -0.468 0.000 1.023 94 N CA 1.874 54.356 53.050 -0.946 0.000 0.852 94 N CB -0.541 37.361 38.487 -0.976 0.000 0.998 94 N HN 0.515 nan 8.380 nan 0.000 0.424 95 N N -0.232 118.226 118.700 -0.403 0.000 2.188 95 N HA -0.001 4.739 4.740 0.001 0.000 0.184 95 N C 1.602 176.880 175.510 -0.387 0.000 1.018 95 N CA 1.157 53.986 53.050 -0.367 0.000 0.858 95 N CB -0.185 38.151 38.487 -0.252 0.000 0.989 95 N HN 0.300 nan 8.380 nan 0.000 0.426 96 A N 1.973 124.635 122.820 -0.264 0.000 1.898 96 A HA -0.167 4.154 4.320 0.001 0.000 0.216 96 A C 2.107 179.569 177.584 -0.203 0.000 1.181 96 A CA 1.423 53.343 52.037 -0.196 0.000 0.620 96 A CB -0.502 18.429 19.000 -0.116 0.000 0.819 96 A HN 0.420 nan 8.150 nan 0.000 0.442 97 R N -0.585 119.806 120.500 -0.181 0.000 2.148 97 R HA -0.007 4.334 4.340 0.001 0.000 0.223 97 R C 2.205 178.382 176.300 -0.206 0.000 1.088 97 R CA 1.240 57.248 56.100 -0.153 0.000 0.985 97 R CB -0.436 29.819 30.300 -0.075 0.000 0.880 97 R HN 0.479 nan 8.270 nan 0.000 0.451 98 R N 0.899 121.237 120.500 -0.269 0.000 2.075 98 R HA -0.099 4.241 4.340 0.001 0.000 0.232 98 R C 2.213 178.298 176.300 -0.359 0.000 1.126 98 R CA 1.144 57.074 56.100 -0.284 0.000 0.963 98 R CB -0.246 29.858 30.300 -0.328 0.000 0.858 98 R HN 0.303 nan 8.270 nan 0.000 0.435 99 L N 0.649 121.566 121.223 -0.510 0.000 2.017 99 L HA -0.127 4.214 4.340 0.001 0.000 0.208 99 L C 2.057 178.800 176.870 -0.212 0.000 1.073 99 L CA 1.623 56.191 54.840 -0.453 0.000 0.745 99 L CB -0.646 41.150 42.059 -0.438 0.000 0.894 99 L HN 0.007 nan 8.230 nan 0.000 0.432 100 V N 0.135 119.916 119.914 -0.222 0.000 2.282 100 V HA -0.336 3.784 4.120 0.001 0.000 0.249 100 V C 2.868 178.716 176.094 -0.410 0.000 1.057 100 V CA 2.190 64.305 62.300 -0.307 0.000 1.032 100 V CB -0.764 30.873 31.823 -0.309 0.000 0.645 100 V HN 0.548 nan 8.190 nan 0.000 0.447 101 R N 0.436 120.766 120.500 -0.283 0.000 2.081 101 R HA -0.122 4.218 4.340 0.001 0.000 0.235 101 R C 2.238 178.453 176.300 -0.142 0.000 1.131 101 R CA 1.485 57.452 56.100 -0.221 0.000 0.960 101 R CB -0.351 29.861 30.300 -0.146 0.000 0.856 101 R HN 0.307 nan 8.270 nan 0.000 0.436 102 K N 0.379 120.735 120.400 -0.075 0.000 2.097 102 K HA -0.071 4.249 4.320 0.001 0.000 0.205 102 K C 2.088 178.690 176.600 0.004 0.000 1.050 102 K CA 1.246 57.540 56.287 0.012 0.000 0.938 102 K CB -0.388 32.206 32.500 0.156 0.000 0.718 102 K HN 0.289 nan 8.250 nan 0.000 0.442 103 L N 0.717 121.934 121.223 -0.010 0.000 2.017 103 L HA -0.164 4.176 4.340 0.001 0.000 0.208 103 L C 2.594 179.508 176.870 0.072 0.000 1.073 103 L CA 1.260 56.137 54.840 0.061 0.000 0.745 103 L CB -0.389 41.760 42.059 0.150 0.000 0.894 103 L HN 0.274 nan 8.230 nan 0.000 0.432 104 E N 0.295 120.445 120.200 -0.083 0.000 2.058 104 E HA -0.268 4.083 4.350 0.001 0.000 0.194 104 E C 1.667 178.268 176.600 0.002 0.000 0.997 104 E CA 1.699 58.062 56.400 -0.062 0.000 0.801 104 E CB 0.100 29.615 29.700 -0.309 0.000 0.746 104 E HN 0.415 nan 8.360 nan 0.000 0.450 105 D N -0.291 120.090 120.400 -0.032 0.000 2.218 105 D HA -0.127 4.513 4.640 0.001 0.000 0.204 105 D C 1.600 177.897 176.300 -0.005 0.000 0.976 105 D CA 0.733 54.722 54.000 -0.017 0.000 0.853 105 D CB -0.016 40.769 40.800 -0.026 0.000 0.939 105 D HN 0.107 nan 8.370 nan 0.000 0.481 106 R N -0.616 119.887 120.500 0.006 0.000 2.317 106 R HA 0.219 4.559 4.340 0.001 0.000 0.208 106 R C 1.322 177.633 176.300 0.017 0.000 0.914 106 R CA 0.631 56.729 56.100 -0.003 0.000 1.060 106 R CB 0.399 30.694 30.300 -0.008 0.000 1.015 106 R HN 0.205 nan 8.270 nan 0.000 0.498 107 G N 0.638 109.468 108.800 0.049 0.000 2.176 107 G HA2 -0.251 3.710 3.960 0.001 0.000 0.232 107 G HA3 -0.251 3.710 3.960 0.001 0.000 0.232 107 G C 0.227 175.182 174.900 0.092 0.000 0.986 107 G CA 0.059 45.197 45.100 0.064 0.000 0.643 107 G HN 0.131 nan 8.290 nan 0.000 0.522 108 V N 0.944 120.934 119.914 0.128 0.000 2.740 108 V HA 0.463 4.583 4.120 0.001 0.000 0.303 108 V C 1.744 177.940 176.094 0.171 0.000 1.054 108 V CA 0.999 63.380 62.300 0.136 0.000 1.106 108 V CB 1.346 33.264 31.823 0.158 0.000 0.957 108 V HN 0.861 nan 8.190 nan 0.000 0.486 109 A N 3.380 126.196 122.820 -0.006 0.000 2.030 109 A HA 0.563 4.884 4.320 0.001 0.000 0.215 109 A C 1.017 178.172 177.584 -0.716 0.000 1.164 109 A CA 1.019 52.953 52.037 -0.172 0.000 0.697 109 A CB -0.075 18.866 19.000 -0.098 0.000 0.827 109 A HN 1.179 nan 8.150 nan 0.000 0.457 110 G N -2.824 105.529 108.800 -0.745 0.000 2.559 110 G HA2 0.642 4.602 3.960 0.001 0.000 0.291 110 G HA3 0.642 4.602 3.960 0.001 0.000 0.291 110 G C -1.397 173.263 174.900 -0.400 0.000 1.424 110 G CA 0.083 44.538 45.100 -1.075 0.000 0.786 110 G HN 1.045 nan 8.290 nan 0.000 0.485 111 A N -1.271 121.450 122.820 -0.166 0.000 2.449 111 A HA 0.686 5.006 4.320 0.001 0.000 0.302 111 A C -0.868 176.761 177.584 0.075 0.000 1.048 111 A CA -0.394 51.684 52.037 0.068 0.000 0.708 111 A CB 1.505 20.646 19.000 0.235 0.000 1.274 111 A HN 1.860 nan 8.150 nan 0.000 0.410 112 C N 3.516 122.873 119.300 0.095 0.000 2.298 112 C HA 0.789 5.249 4.460 0.001 0.000 0.323 112 C C -0.671 174.393 174.990 0.122 0.000 1.284 112 C CA -0.473 58.629 59.018 0.140 0.000 1.577 112 C CB -1.361 26.535 27.740 0.260 0.000 2.249 112 C HN 0.707 nan 8.230 nan 0.000 0.497 113 L N 6.401 127.713 121.223 0.149 0.000 2.346 113 L HA 0.643 4.983 4.340 0.001 0.000 0.274 113 L C -0.051 176.978 176.870 0.265 0.000 1.007 113 L CA -0.274 54.683 54.840 0.195 0.000 0.818 113 L CB 1.703 43.879 42.059 0.193 0.000 1.284 113 L HN 0.720 nan 8.230 nan 0.000 0.424 114 E N 0.548 120.819 120.200 0.118 0.000 2.244 114 E HA 0.252 4.602 4.350 0.001 0.000 0.266 114 E C -1.226 175.041 176.600 -0.555 0.000 0.914 114 E CA -0.802 55.511 56.400 -0.144 0.000 0.794 114 E CB 2.024 31.679 29.700 -0.076 0.000 1.210 114 E HN 0.614 nan 8.360 nan 0.000 0.414 115 D N 2.296 122.149 120.400 -0.912 0.000 2.881 115 D HA 0.125 4.765 4.640 0.001 0.000 0.240 115 D C -0.442 175.646 176.300 -0.353 0.000 1.249 115 D CA -0.308 53.074 54.000 -1.029 0.000 0.839 115 D CB -0.094 40.051 40.800 -1.091 0.000 1.042 115 D HN 0.214 nan 8.370 nan 0.000 0.475 116 K N -0.025 120.259 120.400 -0.193 0.000 2.090 116 K HA 0.438 4.758 4.320 0.001 0.000 0.249 116 K C 0.265 176.874 176.600 0.016 0.000 0.995 116 K CA -0.883 55.374 56.287 -0.049 0.000 0.914 116 K CB 1.715 34.207 32.500 -0.012 0.000 1.057 116 K HN 0.070 nan 8.250 nan 0.000 0.462 117 L N 2.279 123.534 121.223 0.055 0.000 2.380 117 L HA 0.305 4.646 4.340 0.001 0.000 0.273 117 L C -0.509 176.458 176.870 0.161 0.000 1.138 117 L CA -0.208 54.684 54.840 0.088 0.000 0.832 117 L CB 0.158 42.251 42.059 0.057 0.000 1.124 117 L HN 0.492 nan 8.230 nan 0.000 0.454 118 F N 5.382 125.324 119.950 -0.013 0.000 2.574 118 F HA 0.650 5.177 4.527 0.001 0.000 0.313 118 F C -2.220 173.572 175.800 -0.013 0.000 1.130 118 F CA -1.527 56.458 58.000 -0.025 0.000 0.936 118 F CB 1.158 40.130 39.000 -0.048 0.000 1.219 118 F HN 0.281 nan 8.300 nan 0.000 0.445 119 P HA 0.286 nan 4.420 nan 0.000 0.297 119 P C -1.550 175.661 177.300 -0.148 0.000 1.307 119 P CA -0.795 61.980 63.100 -0.542 0.000 0.773 119 P CB 1.012 32.317 31.700 -0.659 0.000 1.265 120 K N 0.358 120.724 120.400 -0.057 0.000 2.338 120 K HA 0.144 4.464 4.320 0.001 0.000 0.290 120 K C 0.848 177.418 176.600 -0.050 0.000 1.069 120 K CA 0.081 56.351 56.287 -0.028 0.000 0.941 120 K CB 0.137 32.635 32.500 -0.003 0.000 1.023 120 K HN 0.501 nan 8.250 nan 0.000 0.477 121 T N 0.043 114.569 114.554 -0.047 0.000 3.037 121 T HA -0.015 4.336 4.350 0.001 0.000 0.252 121 T C 0.532 175.213 174.700 -0.031 0.000 1.073 121 T CA 0.143 62.217 62.100 -0.044 0.000 1.091 121 T CB -0.264 68.579 68.868 -0.042 0.000 0.935 121 T HN 0.705 nan 8.240 nan 0.000 0.488 122 N N 0.650 119.331 118.700 -0.032 0.000 2.545 122 N HA 0.487 5.227 4.740 0.001 0.000 0.289 122 N C 0.122 175.601 175.510 -0.051 0.000 1.279 122 N CA -0.309 52.721 53.050 -0.033 0.000 0.824 122 N CB 1.735 40.205 38.487 -0.028 0.000 1.395 122 N HN 0.033 nan 8.380 nan 0.000 0.526 123 S N -0.725 114.946 115.700 -0.049 0.000 2.846 123 S HA 0.202 4.672 4.470 0.001 0.000 0.249 123 S C 0.052 174.596 174.600 -0.094 0.000 1.028 123 S CA -0.706 57.453 58.200 -0.070 0.000 1.043 123 S CB -0.532 62.669 63.200 0.002 0.000 0.990 123 S HN 0.558 nan 8.310 nan 0.000 0.564 124 L N 3.414 124.586 121.223 -0.084 0.000 2.615 124 L HA 0.123 4.464 4.340 0.001 0.000 0.271 124 L C 0.046 176.849 176.870 -0.112 0.000 1.183 124 L CA 0.342 55.151 54.840 -0.053 0.000 0.933 124 L CB 0.153 42.191 42.059 -0.034 0.000 1.199 124 L HN 0.435 nan 8.230 nan 0.000 0.487 125 H N 2.967 122.036 119.070 -0.003 0.000 2.499 125 H HA 0.138 4.694 4.556 0.001 0.000 0.262 125 H C -0.239 175.082 175.328 -0.012 0.000 1.363 125 H CA -0.589 55.455 56.048 -0.006 0.000 1.072 125 H CB -0.049 29.711 29.762 -0.004 0.000 1.602 125 H HN 0.746 nan 8.280 nan 0.000 0.526 126 D N -1.687 118.755 120.400 0.069 0.000 2.403 126 D HA 0.158 4.798 4.640 0.001 0.000 0.278 126 D C 1.549 177.862 176.300 0.022 0.000 1.230 126 D CA -0.539 53.483 54.000 0.036 0.000 1.062 126 D CB 0.325 41.130 40.800 0.008 0.000 1.119 126 D HN 0.088 nan 8.370 nan 0.000 0.557 127 G N -1.573 107.223 108.800 -0.007 0.000 3.605 127 G HA2 0.133 4.093 3.960 0.001 0.000 0.277 127 G HA3 0.133 4.093 3.960 0.001 0.000 0.277 127 G C 0.077 174.936 174.900 -0.069 0.000 1.093 127 G CA -0.462 44.622 45.100 -0.027 0.000 0.821 127 G HN 0.077 nan 8.290 nan 0.000 0.532 128 R N 0.270 120.718 120.500 -0.086 0.000 2.607 128 R HA 0.681 5.021 4.340 0.001 0.000 0.261 128 R C 0.392 176.543 176.300 -0.248 0.000 1.051 128 R CA -0.838 55.171 56.100 -0.152 0.000 1.110 128 R CB 0.278 30.512 30.300 -0.111 0.000 1.158 128 R HN 0.066 nan 8.270 nan 0.000 0.543 129 A N 1.203 123.739 122.820 -0.473 0.000 2.520 129 A HA 0.069 4.390 4.320 0.001 0.000 0.235 129 A C -0.204 177.129 177.584 -0.419 0.000 1.065 129 A CA 0.036 51.587 52.037 -0.810 0.000 0.764 129 A CB -0.018 17.739 19.000 -2.071 0.000 1.002 129 A HN 0.551 nan 8.150 nan 0.000 0.502 130 Q N 1.886 121.558 119.800 -0.212 0.000 2.274 130 Q HA 0.347 4.688 4.340 0.001 0.000 0.256 130 Q C -2.398 173.835 176.000 0.389 0.000 0.927 130 Q CA -1.649 54.204 55.803 0.083 0.000 0.939 130 Q CB 0.821 29.585 28.738 0.044 0.000 1.201 130 Q HN 0.480 nan 8.270 nan 0.000 0.426 131 P HA -0.042 nan 4.420 nan 0.000 0.266 131 P C -0.897 176.506 177.300 0.171 0.000 1.195 131 P CA 0.510 63.773 63.100 0.270 0.000 0.768 131 P CB 0.590 32.379 31.700 0.149 0.000 0.838 132 L N 1.198 122.470 121.223 0.081 0.000 2.235 132 L HA 0.704 5.044 4.340 0.001 0.000 0.260 132 L C 0.525 177.392 176.870 -0.004 0.000 1.025 132 L CA -1.568 53.289 54.840 0.028 0.000 0.836 132 L CB 1.112 43.163 42.059 -0.014 0.000 1.395 132 L HN 0.283 nan 8.230 nan 0.000 0.443 133 A N 0.200 123.012 122.820 -0.015 0.000 2.520 133 A HA 0.037 4.358 4.320 0.001 0.000 0.235 133 A C -0.302 177.303 177.584 0.034 0.000 1.065 133 A CA -0.029 52.022 52.037 0.024 0.000 0.764 133 A CB -0.159 18.864 19.000 0.038 0.000 1.002 133 A HN 0.769 nan 8.150 nan 0.000 0.502 134 D N 1.047 121.481 120.400 0.057 0.000 2.493 134 D HA 0.105 4.746 4.640 0.001 0.000 0.240 134 D C 1.140 177.512 176.300 0.120 0.000 1.142 134 D CA 0.178 54.209 54.000 0.053 0.000 0.872 134 D CB 0.198 41.029 40.800 0.052 0.000 1.173 134 D HN 0.387 nan 8.370 nan 0.000 0.467 135 I N 2.494 123.130 120.570 0.109 0.000 2.208 135 I HA -0.223 3.947 4.170 0.001 0.000 0.245 135 I C 2.211 178.480 176.117 0.253 0.000 1.097 135 I CA 1.145 62.577 61.300 0.220 0.000 1.363 135 I CB -0.354 37.706 38.000 0.100 0.000 1.051 135 I HN 0.658 nan 8.210 nan 0.000 0.413 136 E N 1.067 121.349 120.200 0.136 0.000 2.106 136 E HA -0.276 4.075 4.350 0.001 0.000 0.192 136 E C 2.156 178.813 176.600 0.094 0.000 0.984 136 E CA 1.148 57.610 56.400 0.102 0.000 0.806 136 E CB 0.004 29.733 29.700 0.049 0.000 0.750 136 E HN 0.479 nan 8.360 nan 0.000 0.458 137 E N -0.378 119.885 120.200 0.104 0.000 2.077 137 E HA -0.208 4.142 4.350 0.001 0.000 0.193 137 E C 1.878 178.540 176.600 0.105 0.000 0.989 137 E CA 0.982 57.437 56.400 0.092 0.000 0.800 137 E CB -0.207 29.559 29.700 0.110 0.000 0.746 137 E HN 0.291 nan 8.360 nan 0.000 0.452 138 F N 1.096 121.047 119.950 0.002 0.000 2.163 138 F HA -0.000 4.527 4.527 0.001 0.000 0.297 138 F C 2.183 177.905 175.800 -0.130 0.000 1.094 138 F CA 1.361 59.298 58.000 -0.105 0.000 1.290 138 F CB -0.506 38.355 39.000 -0.232 0.000 1.017 138 F HN 0.098 nan 8.300 nan 0.000 0.483 139 A N 0.427 123.284 122.820 0.062 0.000 1.908 139 A HA -0.173 4.147 4.320 0.001 0.000 0.218 139 A C 2.286 179.822 177.584 -0.079 0.000 1.181 139 A CA 1.875 53.946 52.037 0.057 0.000 0.627 139 A CB -1.214 17.919 19.000 0.221 0.000 0.818 139 A HN 0.465 nan 8.150 nan 0.000 0.445 140 L N -0.814 120.370 121.223 -0.065 0.000 2.141 140 L HA -0.192 4.149 4.340 0.001 0.000 0.209 140 L C 2.580 179.367 176.870 -0.139 0.000 1.094 140 L CA 1.828 56.607 54.840 -0.102 0.000 0.763 140 L CB -0.359 41.636 42.059 -0.108 0.000 0.908 140 L HN 0.523 nan 8.230 nan 0.000 0.437 141 K N 0.613 120.904 120.400 -0.181 0.000 2.026 141 K HA -0.192 4.128 4.320 0.001 0.000 0.208 141 K C 2.079 178.522 176.600 -0.262 0.000 1.048 141 K CA 1.355 57.531 56.287 -0.185 0.000 0.929 141 K CB 0.011 32.326 32.500 -0.308 0.000 0.713 141 K HN 0.041 nan 8.250 nan 0.000 0.439 142 I N 2.014 122.333 120.570 -0.420 0.000 2.163 142 I HA -0.268 3.902 4.170 0.001 0.000 0.243 142 I C 2.403 178.441 176.117 -0.132 0.000 1.085 142 I CA 1.551 62.669 61.300 -0.302 0.000 1.347 142 I CB -1.071 36.751 38.000 -0.296 0.000 1.044 142 I HN 0.371 nan 8.210 nan 0.000 0.408 143 K N 1.042 121.378 120.400 -0.106 0.000 2.063 143 K HA -0.189 4.132 4.320 0.001 0.000 0.208 143 K C 2.189 178.759 176.600 -0.049 0.000 1.048 143 K CA 1.727 57.979 56.287 -0.058 0.000 0.928 143 K CB -0.029 32.435 32.500 -0.059 0.000 0.713 143 K HN 0.254 nan 8.250 nan 0.000 0.442 144 A N 0.750 123.539 122.820 -0.051 0.000 1.902 144 A HA -0.182 4.138 4.320 0.001 0.000 0.217 144 A C 2.437 180.020 177.584 -0.002 0.000 1.181 144 A CA 1.715 53.752 52.037 -0.001 0.000 0.623 144 A CB -0.981 18.085 19.000 0.110 0.000 0.818 144 A HN 0.575 nan 8.150 nan 0.000 0.443 145 C N -0.521 118.763 119.300 -0.027 0.000 2.453 145 C HA -0.048 4.412 4.460 0.001 0.000 0.277 145 C C 2.737 177.714 174.990 -0.020 0.000 1.262 145 C CA 1.144 60.139 59.018 -0.037 0.000 1.718 145 C CB -0.740 26.977 27.740 -0.039 0.000 2.031 145 C HN 0.502 nan 8.230 nan 0.000 0.480 146 K N 1.137 121.535 120.400 -0.002 0.000 2.032 146 K HA -0.124 4.196 4.320 0.001 0.000 0.209 146 K C 1.401 178.002 176.600 0.003 0.000 1.048 146 K CA 1.532 57.830 56.287 0.019 0.000 0.927 146 K CB -0.906 31.606 32.500 0.020 0.000 0.712 146 K HN 0.493 nan 8.250 nan 0.000 0.441 147 D N 0.302 120.697 120.400 -0.009 0.000 2.218 147 D HA -0.057 4.583 4.640 0.001 0.000 0.204 147 D C 1.606 177.895 176.300 -0.018 0.000 0.976 147 D CA 0.849 54.842 54.000 -0.012 0.000 0.853 147 D CB 0.018 40.809 40.800 -0.016 0.000 0.939 147 D HN 0.041 nan 8.370 nan 0.000 0.481 148 S N 0.116 115.798 115.700 -0.029 0.000 2.501 148 S HA 0.006 4.476 4.470 0.001 0.000 0.220 148 S C 0.734 175.288 174.600 -0.076 0.000 0.997 148 S CA -0.084 58.086 58.200 -0.049 0.000 0.919 148 S CB 0.198 63.361 63.200 -0.062 0.000 0.778 148 S HN 0.322 nan 8.310 nan 0.000 0.523 149 Q N 1.347 121.100 119.800 -0.078 0.000 2.304 149 Q HA 0.019 4.359 4.340 0.001 0.000 0.301 149 Q C 1.242 177.206 176.000 -0.061 0.000 1.063 149 Q CA 0.683 56.427 55.803 -0.098 0.000 0.947 149 Q CB 0.412 29.133 28.738 -0.028 0.000 1.201 149 Q HN 0.447 nan 8.270 nan 0.000 0.389 150 T N -2.576 111.934 114.554 -0.073 0.000 3.014 150 T HA 0.003 4.353 4.350 0.001 0.000 0.250 150 T C 0.181 174.876 174.700 -0.008 0.000 1.060 150 T CA -0.058 62.020 62.100 -0.037 0.000 1.040 150 T CB 0.393 69.235 68.868 -0.043 0.000 0.971 150 T HN 0.430 nan 8.240 nan 0.000 0.497 151 D N 2.837 123.241 120.400 0.007 0.000 2.392 151 D HA 0.291 4.932 4.640 0.001 0.000 0.228 151 D C -1.666 174.684 176.300 0.084 0.000 1.074 151 D CA -2.607 51.426 54.000 0.056 0.000 0.838 151 D CB 2.245 43.104 40.800 0.099 0.000 1.067 151 D HN -0.010 nan 8.370 nan 0.000 0.511 152 P HA -0.062 nan 4.420 nan 0.000 0.228 152 P C 0.167 177.520 177.300 0.088 0.000 1.151 152 P CA 0.621 63.762 63.100 0.068 0.000 0.770 152 P CB 0.617 32.344 31.700 0.044 0.000 0.786 153 D N -1.315 119.144 120.400 0.098 0.000 2.339 153 D HA 0.065 4.705 4.640 0.001 0.000 0.217 153 D C 0.424 176.790 176.300 0.109 0.000 1.050 153 D CA -0.277 53.774 54.000 0.085 0.000 0.856 153 D CB -0.602 40.234 40.800 0.059 0.000 0.922 153 D HN 0.153 nan 8.370 nan 0.000 0.518 154 F N 1.491 121.450 119.950 0.014 0.000 2.563 154 F HA 0.052 4.579 4.527 0.001 0.000 0.363 154 F C 0.226 176.037 175.800 0.018 0.000 1.123 154 F CA -0.481 57.528 58.000 0.015 0.000 1.307 154 F CB 0.450 39.455 39.000 0.007 0.000 1.115 154 F HN -0.104 nan 8.300 nan 0.000 0.592 155 C N 7.021 126.036 119.300 -0.476 0.000 2.358 155 C HA 0.562 5.023 4.460 0.001 0.000 0.342 155 C C -0.252 174.644 174.990 -0.157 0.000 1.234 155 C CA -0.960 57.923 59.018 -0.225 0.000 1.969 155 C CB 0.644 28.264 27.740 -0.200 0.000 2.346 155 C HN 0.458 nan 8.230 nan 0.000 0.525 156 I N 3.570 124.154 120.570 0.023 0.000 2.382 156 I HA 0.345 4.515 4.170 0.001 0.000 0.286 156 I C -0.274 175.875 176.117 0.054 0.000 1.002 156 I CA -0.163 61.180 61.300 0.071 0.000 1.135 156 I CB 1.321 39.380 38.000 0.099 0.000 1.288 156 I HN 0.332 nan 8.210 nan 0.000 0.448 157 V N 5.627 125.576 119.914 0.058 0.000 2.398 157 V HA 0.638 4.758 4.120 0.001 0.000 0.286 157 V C 0.497 176.657 176.094 0.111 0.000 1.026 157 V CA -0.691 61.652 62.300 0.073 0.000 0.868 157 V CB 1.697 33.556 31.823 0.061 0.000 0.982 157 V HN 0.827 nan 8.190 nan 0.000 0.443 158 A N 5.332 128.235 122.820 0.138 0.000 2.260 158 A HA 0.652 4.972 4.320 0.001 0.000 0.314 158 A C 0.076 177.756 177.584 0.160 0.000 1.257 158 A CA -0.602 51.565 52.037 0.215 0.000 0.871 158 A CB 0.334 19.530 19.000 0.328 0.000 1.166 158 A HN 0.842 nan 8.150 nan 0.000 0.522 159 R N 3.249 123.819 120.500 0.117 0.000 2.202 159 R HA 0.465 4.805 4.340 0.001 0.000 0.334 159 R C -1.315 174.988 176.300 0.004 0.000 1.036 159 R CA -0.262 55.861 56.100 0.039 0.000 0.878 159 R CB 0.602 30.927 30.300 0.043 0.000 1.067 159 R HN 0.450 nan 8.270 nan 0.000 0.457 160 V N 5.291 125.203 119.914 -0.003 0.000 2.406 160 V HA 0.095 4.216 4.120 0.001 0.000 0.272 160 V C 0.655 176.729 176.094 -0.032 0.000 1.043 160 V CA -0.154 62.136 62.300 -0.016 0.000 0.915 160 V CB 1.448 33.203 31.823 -0.112 0.000 0.988 160 V HN 0.847 nan 8.190 nan 0.000 0.466 161 E N 3.276 123.458 120.200 -0.030 0.000 2.444 161 E HA 0.149 4.499 4.350 0.001 0.000 0.191 161 E C 1.841 178.473 176.600 0.053 0.000 1.041 161 E CA 0.489 56.900 56.400 0.020 0.000 0.883 161 E CB 0.675 30.381 29.700 0.010 0.000 1.024 161 E HN 0.813 nan 8.360 nan 0.000 0.470 162 A N 0.799 123.607 122.820 -0.019 0.000 1.873 162 A HA -0.210 4.111 4.320 0.001 0.000 0.218 162 A C 1.798 179.401 177.584 0.032 0.000 1.193 162 A CA 1.334 53.367 52.037 -0.005 0.000 0.629 162 A CB -0.665 18.190 19.000 -0.241 0.000 0.826 162 A HN 0.156 nan 8.150 nan 0.000 0.447 163 F N 0.089 120.074 119.950 0.059 0.000 2.102 163 F HA -0.130 4.398 4.527 0.001 0.000 0.298 163 F C 2.291 178.085 175.800 -0.009 0.000 1.105 163 F CA 0.884 58.895 58.000 0.019 0.000 1.239 163 F CB -0.520 38.460 39.000 -0.034 0.000 0.991 163 F HN 0.097 nan 8.300 nan 0.000 0.474 164 I N 0.212 120.889 120.570 0.178 0.000 2.194 164 I HA -0.302 3.868 4.170 0.001 0.000 0.246 164 I C 2.450 178.598 176.117 0.052 0.000 1.093 164 I CA 1.699 63.046 61.300 0.079 0.000 1.355 164 I CB -1.866 36.178 38.000 0.072 0.000 1.046 164 I HN 0.097 nan 8.210 nan 0.000 0.413 165 A N -0.359 122.506 122.820 0.075 0.000 2.235 165 A HA 0.314 4.635 4.320 0.001 0.000 0.208 165 A C 1.908 179.365 177.584 -0.213 0.000 1.172 165 A CA 1.026 53.078 52.037 0.024 0.000 0.786 165 A CB -0.484 18.643 19.000 0.211 0.000 0.804 165 A HN 0.601 nan 8.150 nan 0.000 0.479 166 G N -2.950 105.740 108.800 -0.183 0.000 2.179 166 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 166 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 166 G C 0.013 174.671 174.900 -0.403 0.000 0.990 166 G CA -0.012 44.899 45.100 -0.315 0.000 0.646 166 G HN 0.445 nan 8.290 nan 0.000 0.517 167 W N 0.067 121.360 121.300 -0.012 0.000 2.030 167 W HA 0.668 5.329 4.660 0.001 0.000 0.412 167 W C 1.109 177.595 176.519 -0.056 0.000 1.715 167 W CA 0.178 57.494 57.345 -0.048 0.000 1.895 167 W CB 0.340 29.741 29.460 -0.097 0.000 1.381 167 W HN 0.386 nan 8.180 nan 0.000 0.717 168 G N -0.649 108.255 108.800 0.172 0.000 3.016 168 G HA2 0.350 4.310 3.960 0.001 0.000 0.270 168 G HA3 0.350 4.310 3.960 0.001 0.000 0.270 168 G C -0.164 174.649 174.900 -0.146 0.000 1.352 168 G CA -0.737 44.415 45.100 0.087 0.000 1.060 168 G HN 0.535 nan 8.290 nan 0.000 0.538 169 L N -0.156 121.118 121.223 0.085 0.000 2.051 169 L HA -0.123 4.217 4.340 0.001 0.000 0.214 169 L C 2.134 179.019 176.870 0.025 0.000 1.076 169 L CA 3.021 57.932 54.840 0.118 0.000 0.758 169 L CB -0.547 41.691 42.059 0.298 0.000 0.890 169 L HN 0.699 nan 8.230 nan 0.000 0.433 170 D N -1.164 119.254 120.400 0.030 0.000 2.097 170 D HA -0.223 4.417 4.640 0.001 0.000 0.195 170 D C 2.057 178.333 176.300 -0.040 0.000 0.989 170 D CA 1.193 55.202 54.000 0.014 0.000 0.827 170 D CB -0.035 40.779 40.800 0.023 0.000 0.966 170 D HN 0.333 nan 8.370 nan 0.000 0.456 171 E N -0.064 120.087 120.200 -0.082 0.000 2.077 171 E HA -0.103 4.247 4.350 0.001 0.000 0.193 171 E C 2.050 178.536 176.600 -0.190 0.000 0.989 171 E CA 1.039 57.349 56.400 -0.151 0.000 0.800 171 E CB -0.590 29.011 29.700 -0.165 0.000 0.746 171 E HN 0.370 nan 8.360 nan 0.000 0.452 172 A N 0.825 123.483 122.820 -0.271 0.000 1.877 172 A HA -0.179 4.142 4.320 0.001 0.000 0.216 172 A C 2.284 179.845 177.584 -0.039 0.000 1.186 172 A CA 1.456 53.312 52.037 -0.302 0.000 0.620 172 A CB -0.686 17.925 19.000 -0.648 0.000 0.822 172 A HN 0.287 nan 8.150 nan 0.000 0.443 173 L N -0.147 121.143 121.223 0.111 0.000 2.046 173 L HA -0.118 4.222 4.340 0.001 0.000 0.208 173 L C 2.351 179.294 176.870 0.121 0.000 1.077 173 L CA 2.562 57.550 54.840 0.247 0.000 0.747 173 L CB -0.498 41.667 42.059 0.177 0.000 0.896 173 L HN 0.472 nan 8.230 nan 0.000 0.432 174 K N -0.807 119.593 120.400 0.001 0.000 2.032 174 K HA -0.214 4.106 4.320 0.001 0.000 0.209 174 K C 2.293 178.799 176.600 -0.157 0.000 1.048 174 K CA 1.653 57.907 56.287 -0.055 0.000 0.927 174 K CB -0.077 32.373 32.500 -0.084 0.000 0.712 174 K HN 0.268 nan 8.250 nan 0.000 0.441 175 R N -0.156 120.182 120.500 -0.271 0.000 2.066 175 R HA -0.071 4.269 4.340 0.001 0.000 0.232 175 R C 2.434 178.226 176.300 -0.847 0.000 1.131 175 R CA 1.246 56.955 56.100 -0.652 0.000 0.955 175 R CB -0.377 29.623 30.300 -0.500 0.000 0.851 175 R HN 0.248 nan 8.270 nan 0.000 0.432 176 A N 1.463 124.094 122.820 -0.317 0.000 1.883 176 A HA -0.234 4.087 4.320 0.001 0.000 0.217 176 A C 1.933 179.638 177.584 0.202 0.000 1.186 176 A CA 1.645 53.635 52.037 -0.078 0.000 0.624 176 A CB -0.434 18.558 19.000 -0.014 0.000 0.822 176 A HN 0.351 nan 8.150 nan 0.000 0.444 177 E N -0.334 120.041 120.200 0.291 0.000 2.077 177 E HA -0.106 4.244 4.350 0.001 0.000 0.193 177 E C 2.334 179.006 176.600 0.119 0.000 0.989 177 E CA 0.938 57.498 56.400 0.267 0.000 0.800 177 E CB -0.313 29.475 29.700 0.147 0.000 0.746 177 E HN 0.628 nan 8.360 nan 0.000 0.452 178 A N 0.888 123.700 122.820 -0.014 0.000 1.902 178 A HA -0.192 4.128 4.320 0.001 0.000 0.217 178 A C 1.849 179.562 177.584 0.216 0.000 1.181 178 A CA 1.360 53.415 52.037 0.030 0.000 0.623 178 A CB -0.692 18.279 19.000 -0.049 0.000 0.818 178 A HN 0.239 nan 8.150 nan 0.000 0.443 179 Y N -0.503 119.898 120.300 0.168 0.000 2.263 179 Y HA -0.057 4.493 4.550 0.001 0.000 0.292 179 Y C 2.425 178.414 175.900 0.149 0.000 1.130 179 Y CA 1.187 59.385 58.100 0.164 0.000 1.179 179 Y CB -0.972 37.622 38.460 0.223 0.000 0.998 179 Y HN 0.359 nan 8.280 nan 0.000 0.532 180 R N 1.201 121.909 120.500 0.346 0.000 2.096 180 R HA -0.100 4.240 4.340 0.001 0.000 0.235 180 R C 1.563 177.973 176.300 0.184 0.000 1.127 180 R CA 1.572 57.847 56.100 0.291 0.000 0.968 180 R CB -0.603 29.949 30.300 0.419 0.000 0.861 180 R HN 0.201 nan 8.270 nan 0.000 0.440 181 N N 0.328 119.121 118.700 0.155 0.000 2.309 181 N HA -0.073 4.667 4.740 0.001 0.000 0.182 181 N C 1.175 176.737 175.510 0.086 0.000 1.018 181 N CA 1.374 54.480 53.050 0.093 0.000 0.876 181 N CB -0.223 38.304 38.487 0.067 0.000 0.972 181 N HN 0.371 nan 8.380 nan 0.000 0.434 182 A N -0.258 122.632 122.820 0.116 0.000 2.206 182 A HA 0.370 4.691 4.320 0.001 0.000 0.211 182 A C 1.513 179.133 177.584 0.060 0.000 1.158 182 A CA 1.088 53.173 52.037 0.080 0.000 0.761 182 A CB -0.160 18.894 19.000 0.090 0.000 0.801 182 A HN 0.338 nan 8.150 nan 0.000 0.473 183 G N -2.478 106.372 108.800 0.083 0.000 2.205 183 G HA2 0.201 4.162 3.960 0.001 0.000 0.180 183 G HA3 0.201 4.162 3.960 0.001 0.000 0.180 183 G C 0.379 175.329 174.900 0.084 0.000 1.004 183 G CA -0.003 45.139 45.100 0.070 0.000 0.670 183 G HN 1.459 nan 8.290 nan 0.000 0.496 184 A N 0.537 123.426 122.820 0.115 0.000 2.540 184 A HA 0.458 4.779 4.320 0.001 0.000 0.239 184 A C 1.177 178.831 177.584 0.118 0.000 1.061 184 A CA 1.010 53.119 52.037 0.120 0.000 0.758 184 A CB 0.220 19.327 19.000 0.179 0.000 0.991 184 A HN 0.271 nan 8.150 nan 0.000 0.502 185 D N 0.683 121.137 120.400 0.090 0.000 2.317 185 D HA 0.271 4.912 4.640 0.001 0.000 0.211 185 D C 0.624 176.975 176.300 0.085 0.000 0.966 185 D CA 1.665 55.710 54.000 0.076 0.000 0.876 185 D CB 0.240 41.065 40.800 0.042 0.000 0.927 185 D HN 0.748 nan 8.370 nan 0.000 0.519 186 A N 0.190 123.066 122.820 0.093 0.000 2.597 186 A HA 0.492 4.813 4.320 0.001 0.000 0.292 186 A C -1.708 175.922 177.584 0.077 0.000 1.057 186 A CA -0.635 51.453 52.037 0.085 0.000 0.674 186 A CB 1.287 20.304 19.000 0.029 0.000 1.278 186 A HN -0.067 nan 8.150 nan 0.000 0.416 187 I N 1.205 121.790 120.570 0.025 0.000 2.404 187 I HA 0.422 4.593 4.170 0.001 0.000 0.293 187 I C -0.479 175.557 176.117 -0.135 0.000 0.992 187 I CA -0.443 60.825 61.300 -0.053 0.000 1.149 187 I CB 1.348 39.221 38.000 -0.211 0.000 1.315 187 I HN 0.668 nan 8.210 nan 0.000 0.446 188 L N 7.128 128.281 121.223 -0.116 0.000 2.262 188 L HA 0.451 4.791 4.340 0.001 0.000 0.288 188 L C -0.601 176.156 176.870 -0.188 0.000 1.035 188 L CA -0.606 54.141 54.840 -0.155 0.000 0.820 188 L CB 1.056 43.048 42.059 -0.111 0.000 1.204 188 L HN 0.543 nan 8.230 nan 0.000 0.424 189 M N 5.260 124.710 119.600 -0.251 0.000 2.088 189 M HA 0.365 4.846 4.480 0.001 0.000 0.346 189 M C -1.055 175.227 176.300 -0.030 0.000 1.111 189 M CA -0.039 55.096 55.300 -0.276 0.000 1.017 189 M CB 0.444 32.700 32.600 -0.575 0.000 1.568 189 M HN 0.532 nan 8.290 nan 0.000 0.445 190 H N 1.991 121.018 119.070 -0.072 0.000 2.710 190 H HA 0.920 5.476 4.556 0.001 0.000 0.361 190 H C -1.120 174.247 175.328 0.066 0.000 1.175 190 H CA -0.481 55.566 56.048 -0.001 0.000 1.206 190 H CB 1.605 31.368 29.762 0.001 0.000 1.750 190 H HN 0.760 nan 8.280 nan 0.000 0.553 191 S N 0.783 116.186 115.700 -0.494 0.000 2.625 191 S HA 0.308 4.778 4.470 0.001 0.000 0.271 191 S C -0.253 174.085 174.600 -0.437 0.000 1.161 191 S CA -0.726 57.278 58.200 -0.326 0.000 0.820 191 S CB 1.717 64.748 63.200 -0.281 0.000 1.137 191 S HN 0.755 nan 8.310 nan 0.000 0.470 192 K N -0.130 120.154 120.400 -0.192 0.000 2.358 192 K HA 0.300 4.620 4.320 0.001 0.000 0.197 192 K C -0.054 176.524 176.600 -0.037 0.000 1.025 192 K CA -0.459 55.762 56.287 -0.109 0.000 1.104 192 K CB -0.074 32.398 32.500 -0.047 0.000 0.855 192 K HN 0.383 nan 8.250 nan 0.000 0.531 193 K N 1.065 121.434 120.400 -0.050 0.000 2.258 193 K HA 0.175 4.496 4.320 0.001 0.000 0.264 193 K C 0.448 177.095 176.600 0.079 0.000 1.007 193 K CA 0.098 56.376 56.287 -0.015 0.000 0.941 193 K CB 0.952 33.403 32.500 -0.082 0.000 0.966 193 K HN 0.148 nan 8.250 nan 0.000 0.480 194 A N 2.231 125.098 122.820 0.078 0.000 2.411 194 A HA 0.044 4.364 4.320 0.001 0.000 0.251 194 A C -0.491 177.174 177.584 0.134 0.000 1.317 194 A CA 0.175 52.294 52.037 0.137 0.000 0.904 194 A CB -0.765 18.289 19.000 0.091 0.000 0.993 194 A HN 0.825 nan 8.150 nan 0.000 0.504 195 D N -3.065 117.379 120.400 0.074 0.000 2.583 195 D HA 0.420 5.061 4.640 0.001 0.000 0.248 195 D C -2.742 173.408 176.300 -0.250 0.000 1.209 195 D CA -1.455 52.540 54.000 -0.009 0.000 0.848 195 D CB 1.162 41.938 40.800 -0.040 0.000 1.431 195 D HN -0.145 nan 8.370 nan 0.000 0.436 196 P HA -0.002 nan 4.420 nan 0.000 0.257 196 P C 0.849 177.980 177.300 -0.282 0.000 1.325 196 P CA 0.119 62.899 63.100 -0.534 0.000 0.850 196 P CB 0.144 31.715 31.700 -0.214 0.000 1.324 197 S N 0.331 115.906 115.700 -0.208 0.000 2.365 197 S HA -0.225 4.246 4.470 0.001 0.000 0.225 197 S C 1.596 176.064 174.600 -0.220 0.000 1.039 197 S CA 1.584 59.692 58.200 -0.153 0.000 1.033 197 S CB -1.261 61.867 63.200 -0.121 0.000 0.887 197 S HN 0.054 nan 8.310 nan 0.000 0.447 198 D N 1.685 121.854 120.400 -0.385 0.000 2.144 198 D HA -0.018 4.622 4.640 0.001 0.000 0.199 198 D C 2.029 178.072 176.300 -0.428 0.000 0.984 198 D CA 0.976 54.563 54.000 -0.688 0.000 0.834 198 D CB -0.307 39.786 40.800 -1.179 0.000 0.955 198 D HN 0.364 nan 8.370 nan 0.000 0.465 199 I N 1.344 121.739 120.570 -0.291 0.000 2.226 199 I HA -0.179 3.991 4.170 0.001 0.000 0.245 199 I C 2.122 178.253 176.117 0.024 0.000 1.100 199 I CA 1.078 62.318 61.300 -0.101 0.000 1.374 199 I CB -1.041 36.878 38.000 -0.135 0.000 1.057 199 I HN 0.111 nan 8.210 nan 0.000 0.413 200 E N 1.216 121.407 120.200 -0.014 0.000 2.047 200 E HA -0.141 4.209 4.350 0.001 0.000 0.191 200 E C 2.363 178.996 176.600 0.054 0.000 0.987 200 E CA 1.328 57.747 56.400 0.032 0.000 0.799 200 E CB -0.189 29.541 29.700 0.051 0.000 0.752 200 E HN 0.468 nan 8.360 nan 0.000 0.449 201 A N 1.073 123.922 122.820 0.048 0.000 1.933 201 A HA -0.193 4.127 4.320 0.001 0.000 0.218 201 A C 1.984 179.669 177.584 0.168 0.000 1.175 201 A CA 1.150 53.244 52.037 0.095 0.000 0.628 201 A CB -0.662 18.397 19.000 0.099 0.000 0.814 201 A HN 0.323 nan 8.150 nan 0.000 0.444 202 F N 0.047 120.051 119.950 0.091 0.000 2.128 202 F HA -0.135 4.392 4.527 0.001 0.000 0.295 202 F C 2.209 178.080 175.800 0.119 0.000 1.100 202 F CA 1.800 59.883 58.000 0.138 0.000 1.260 202 F CB -0.186 38.896 39.000 0.136 0.000 1.009 202 F HN 0.077 nan 8.300 nan 0.000 0.476 203 M N 0.596 120.238 119.600 0.071 0.000 2.202 203 M HA -0.202 4.279 4.480 0.001 0.000 0.262 203 M C 2.192 178.485 176.300 -0.011 0.000 1.063 203 M CA 1.549 56.858 55.300 0.016 0.000 1.097 203 M CB -1.422 31.228 32.600 0.083 0.000 1.382 203 M HN 0.232 nan 8.290 nan 0.000 0.413 204 K N 0.235 120.634 120.400 -0.002 0.000 2.057 204 K HA -0.047 4.274 4.320 0.001 0.000 0.206 204 K C 1.914 178.499 176.600 -0.025 0.000 1.050 204 K CA 1.457 57.743 56.287 -0.001 0.000 0.935 204 K CB 0.014 32.524 32.500 0.016 0.000 0.715 204 K HN 0.223 nan 8.250 nan 0.000 0.439 205 A N 0.720 123.511 122.820 -0.049 0.000 2.016 205 A HA -0.123 4.197 4.320 0.001 0.000 0.217 205 A C 1.899 179.435 177.584 -0.080 0.000 1.162 205 A CA 0.576 52.580 52.037 -0.054 0.000 0.662 205 A CB -0.909 18.079 19.000 -0.020 0.000 0.812 205 A HN 0.730 nan 8.150 nan 0.000 0.450 206 W N 0.788 121.808 121.300 -0.466 0.000 2.402 206 W HA -0.146 4.514 4.660 0.001 0.000 0.286 206 W C -0.248 176.131 176.519 -0.235 0.000 1.221 206 W CA 1.215 58.266 57.345 -0.490 0.000 1.257 206 W CB -0.113 28.870 29.460 -0.795 0.000 1.120 206 W HN 0.486 nan 8.180 nan 0.000 0.551 207 N N 1.559 120.186 118.700 -0.122 0.000 2.727 207 N HA -0.311 4.430 4.740 0.001 0.000 0.249 207 N C -0.130 175.209 175.510 -0.285 0.000 1.048 207 N CA 1.710 54.652 53.050 -0.180 0.000 0.714 207 N CB -2.234 36.139 38.487 -0.189 0.000 0.959 207 N HN 0.405 nan 8.380 nan 0.000 0.544 208 N N -0.023 118.552 118.700 -0.208 0.000 2.699 208 N HA -0.239 4.502 4.740 0.001 0.000 0.256 208 N C 0.607 175.865 175.510 -0.419 0.000 0.993 208 N CA 1.308 54.266 53.050 -0.153 0.000 0.759 208 N CB -0.630 37.837 38.487 -0.033 0.000 0.906 208 N HN 0.596 nan 8.380 nan 0.000 0.541 209 Q N -0.915 118.201 119.800 -1.140 0.000 2.472 209 Q HA 0.201 4.541 4.340 0.001 0.000 0.208 209 Q C 1.039 176.837 176.000 -0.337 0.000 0.958 209 Q CA 0.774 56.020 55.803 -0.928 0.000 0.932 209 Q CB 0.416 28.225 28.738 -1.547 0.000 1.007 209 Q HN 0.610 nan 8.270 nan 0.000 0.508 210 G N 0.424 109.308 108.800 0.140 0.000 2.328 210 G HA2 0.238 4.199 3.960 0.001 0.000 0.295 210 G HA3 0.238 4.199 3.960 0.001 0.000 0.295 210 G C -3.217 171.975 174.900 0.486 0.000 1.413 210 G CA -1.193 44.133 45.100 0.377 0.000 0.817 210 G HN -0.268 nan 8.290 nan 0.000 0.546 211 P HA 0.397 nan 4.420 nan 0.000 0.268 211 P C -0.399 176.982 177.300 0.135 0.000 1.205 211 P CA -0.199 63.002 63.100 0.168 0.000 0.771 211 P CB 1.252 33.003 31.700 0.085 0.000 0.858 212 V N 4.269 124.218 119.914 0.058 0.000 2.604 212 V HA 0.362 4.483 4.120 0.001 0.000 0.305 212 V C 0.034 176.061 176.094 -0.112 0.000 1.043 212 V CA -0.640 61.631 62.300 -0.049 0.000 0.888 212 V CB 2.281 34.082 31.823 -0.037 0.000 0.995 212 V HN 0.203 nan 8.190 nan 0.000 0.429 213 V N 5.923 125.738 119.914 -0.165 0.000 2.513 213 V HA 0.629 4.749 4.120 0.001 0.000 0.299 213 V C -0.182 175.748 176.094 -0.275 0.000 1.035 213 V CA -0.490 61.669 62.300 -0.235 0.000 0.889 213 V CB 1.702 33.385 31.823 -0.233 0.000 0.988 213 V HN 0.832 nan 8.190 nan 0.000 0.440 214 I N 1.640 122.002 120.570 -0.347 0.000 3.002 214 I HA 0.851 5.021 4.170 0.001 0.000 0.310 214 I C -1.192 174.673 176.117 -0.420 0.000 1.087 214 I CA -1.073 60.037 61.300 -0.317 0.000 1.017 214 I CB 2.616 40.437 38.000 -0.297 0.000 1.226 214 I HN 0.256 nan 8.210 nan 0.000 0.443 215 V N 3.952 123.671 119.914 -0.325 0.000 2.340 215 V HA 0.349 4.470 4.120 0.001 0.000 0.277 215 V C -1.944 173.955 176.094 -0.324 0.000 1.017 215 V CA -0.837 61.221 62.300 -0.404 0.000 0.820 215 V CB 1.202 32.681 31.823 -0.574 0.000 1.028 215 V HN 0.706 nan 8.190 nan 0.000 0.436 216 P HA 0.067 nan 4.420 nan 0.000 0.255 216 P C 1.191 178.261 177.300 -0.383 0.000 1.427 216 P CA 0.101 62.696 63.100 -0.843 0.000 0.863 216 P CB 0.156 31.646 31.700 -0.349 0.000 1.444 217 T N 0.632 115.129 114.554 -0.095 0.000 2.653 217 T HA -0.184 4.166 4.350 0.001 0.000 0.268 217 T C 1.618 176.420 174.700 0.171 0.000 1.035 217 T CA 1.665 63.840 62.100 0.124 0.000 1.154 217 T CB -0.268 68.669 68.868 0.115 0.000 0.862 217 T HN 0.358 nan 8.240 nan 0.000 0.441 218 K N 0.470 120.937 120.400 0.112 0.000 2.361 218 K HA 0.057 4.378 4.320 0.001 0.000 0.196 218 K C 0.526 177.303 176.600 0.294 0.000 1.039 218 K CA 0.429 56.855 56.287 0.230 0.000 1.001 218 K CB 0.210 32.838 32.500 0.213 0.000 0.795 218 K HN 0.669 nan 8.250 nan 0.000 0.495 219 Y N -1.656 118.789 120.300 0.242 0.000 2.722 219 Y HA 0.190 4.741 4.550 0.001 0.000 0.314 219 Y C 0.789 176.804 175.900 0.192 0.000 1.008 219 Y CA -1.572 56.616 58.100 0.148 0.000 1.294 219 Y CB -1.068 37.482 38.460 0.150 0.000 1.231 219 Y HN 0.036 nan 8.280 nan 0.000 0.558 220 Y N -0.288 120.097 120.300 0.141 0.000 2.483 220 Y HA 0.088 4.639 4.550 0.001 0.000 0.291 220 Y C 1.202 177.199 175.900 0.161 0.000 1.143 220 Y CA 0.480 58.672 58.100 0.154 0.000 1.289 220 Y CB -0.177 38.344 38.460 0.102 0.000 0.983 220 Y HN 0.100 nan 8.280 nan 0.000 0.556 221 K N 0.517 120.698 120.400 -0.365 0.000 2.444 221 K HA 0.090 4.410 4.320 0.001 0.000 0.193 221 K C 0.161 176.731 176.600 -0.050 0.000 1.024 221 K CA 0.282 56.434 56.287 -0.226 0.000 1.077 221 K CB 0.008 32.303 32.500 -0.341 0.000 0.833 221 K HN 0.188 nan 8.250 nan 0.000 0.517 222 T N 3.518 118.105 114.554 0.056 0.000 2.888 222 T HA 0.094 4.445 4.350 0.001 0.000 0.301 222 T C -2.403 172.252 174.700 -0.075 0.000 1.001 222 T CA -1.070 61.037 62.100 0.012 0.000 1.147 222 T CB 0.762 69.723 68.868 0.155 0.000 0.931 222 T HN -0.057 nan 8.240 nan 0.000 0.541 223 P HA 0.139 nan 4.420 nan 0.000 0.267 223 P C 0.914 178.090 177.300 -0.208 0.000 1.205 223 P CA -0.057 62.981 63.100 -0.103 0.000 0.765 223 P CB 0.401 32.048 31.700 -0.088 0.000 0.828 224 T N 0.553 115.089 114.554 -0.030 0.000 2.803 224 T HA -0.145 4.206 4.350 0.001 0.000 0.269 224 T C 1.114 175.850 174.700 0.060 0.000 1.052 224 T CA 1.379 63.532 62.100 0.089 0.000 1.136 224 T CB -0.493 68.609 68.868 0.389 0.000 0.864 224 T HN 0.466 nan 8.240 nan 0.000 0.467 225 D N 0.144 120.575 120.400 0.051 0.000 2.263 225 D HA -0.098 4.543 4.640 0.001 0.000 0.208 225 D C 1.719 178.053 176.300 0.055 0.000 0.971 225 D CA 0.732 54.777 54.000 0.074 0.000 0.867 225 D CB -0.346 40.492 40.800 0.063 0.000 0.929 225 D HN 0.573 nan 8.370 nan 0.000 0.492 226 H N -0.566 118.406 119.070 -0.164 0.000 2.423 226 H HA -0.129 4.427 4.556 0.001 0.000 0.297 226 H C 1.627 176.927 175.328 -0.046 0.000 1.075 226 H CA 0.863 56.815 56.048 -0.161 0.000 1.342 226 H CB 0.092 29.684 29.762 -0.284 0.000 1.395 226 H HN 0.050 nan 8.280 nan 0.000 0.530 227 F N 0.922 120.894 119.950 0.037 0.000 2.186 227 F HA -0.033 4.494 4.527 0.001 0.000 0.299 227 F C 2.712 178.483 175.800 -0.048 0.000 1.090 227 F CA 0.662 58.637 58.000 -0.042 0.000 1.307 227 F CB -0.586 38.432 39.000 0.029 0.000 1.019 227 F HN 0.060 nan 8.300 nan 0.000 0.489 228 R N 0.270 120.868 120.500 0.163 0.000 2.081 228 R HA -0.141 4.200 4.340 0.001 0.000 0.235 228 R C 1.705 178.036 176.300 0.051 0.000 1.131 228 R CA 1.547 57.703 56.100 0.094 0.000 0.960 228 R CB -0.609 29.750 30.300 0.099 0.000 0.856 228 R HN 0.214 nan 8.270 nan 0.000 0.436 229 D N 0.446 120.866 120.400 0.032 0.000 2.178 229 D HA -0.133 4.507 4.640 0.001 0.000 0.201 229 D C 1.666 177.959 176.300 -0.012 0.000 0.980 229 D CA 1.256 55.265 54.000 0.015 0.000 0.842 229 D CB 0.011 40.831 40.800 0.034 0.000 0.948 229 D HN 0.237 nan 8.370 nan 0.000 0.472 230 M N -0.969 118.603 119.600 -0.047 0.000 2.556 230 M HA 0.125 4.605 4.480 0.001 0.000 0.245 230 M C 1.030 177.344 176.300 0.022 0.000 1.128 230 M CA 0.460 55.738 55.300 -0.035 0.000 1.069 230 M CB 0.672 33.224 32.600 -0.081 0.000 1.469 230 M HN 0.069 nan 8.290 nan 0.000 0.494 231 G N 1.128 109.947 108.800 0.031 0.000 2.147 231 G HA2 -0.202 3.758 3.960 0.001 0.000 0.244 231 G HA3 -0.202 3.758 3.960 0.001 0.000 0.244 231 G C 0.046 174.972 174.900 0.043 0.000 1.005 231 G CA -0.189 44.936 45.100 0.042 0.000 0.713 231 G HN 0.312 nan 8.290 nan 0.000 0.515 232 V N 0.628 120.560 119.914 0.030 0.000 2.673 232 V HA 0.335 4.455 4.120 0.001 0.000 0.303 232 V C 1.709 177.767 176.094 -0.061 0.000 1.046 232 V CA 1.263 63.552 62.300 -0.018 0.000 1.126 232 V CB 1.505 33.292 31.823 -0.060 0.000 0.934 232 V HN 0.493 nan 8.190 nan 0.000 0.487 233 S N 3.913 119.567 115.700 -0.077 0.000 2.421 233 S HA 0.227 4.698 4.470 0.001 0.000 0.224 233 S C 0.474 174.958 174.600 -0.193 0.000 1.035 233 S CA 0.488 58.630 58.200 -0.096 0.000 0.953 233 S CB 0.007 63.180 63.200 -0.045 0.000 0.810 233 S HN 0.683 nan 8.310 nan 0.000 0.497 234 M N 1.061 120.508 119.600 -0.255 0.000 2.470 234 M HA 0.484 4.964 4.480 0.001 0.000 0.285 234 M C -2.271 173.747 176.300 -0.470 0.000 1.213 234 M CA -0.537 54.545 55.300 -0.362 0.000 0.901 234 M CB 2.156 34.596 32.600 -0.267 0.000 1.718 234 M HN -0.102 nan 8.290 nan 0.000 0.469 235 V N 4.798 124.340 119.914 -0.619 0.000 2.555 235 V HA 0.560 4.680 4.120 0.001 0.000 0.302 235 V C -0.559 175.070 176.094 -0.775 0.000 1.038 235 V CA -0.554 61.307 62.300 -0.732 0.000 0.887 235 V CB 2.024 33.350 31.823 -0.827 0.000 0.991 235 V HN 0.730 nan 8.190 nan 0.000 0.434 236 I N 3.736 123.842 120.570 -0.774 0.000 2.378 236 I HA 0.348 4.518 4.170 0.001 0.000 0.291 236 I C -0.865 174.922 176.117 -0.551 0.000 0.992 236 I CA -0.255 60.608 61.300 -0.729 0.000 1.154 236 I CB 1.561 38.974 38.000 -0.978 0.000 1.315 236 I HN 0.639 nan 8.210 nan 0.000 0.448 237 W N 5.665 126.871 121.300 -0.156 0.000 2.316 237 W HA 0.437 5.097 4.660 0.001 0.000 0.339 237 W C 1.085 177.637 176.519 0.055 0.000 1.002 237 W CA -0.737 56.586 57.345 -0.037 0.000 1.465 237 W CB 1.128 30.533 29.460 -0.091 0.000 1.300 237 W HN 0.626 nan 8.180 nan 0.000 0.378 238 A N 2.981 125.956 122.820 0.257 0.000 2.015 238 A HA -0.201 4.119 4.320 0.001 0.000 0.219 238 A C 1.296 179.036 177.584 0.260 0.000 1.163 238 A CA 1.893 54.041 52.037 0.184 0.000 0.646 238 A CB -0.226 18.799 19.000 0.042 0.000 0.806 238 A HN 0.714 nan 8.150 nan 0.000 0.448 239 N N -3.090 115.644 118.700 0.057 0.000 2.194 239 N HA 0.072 4.812 4.740 0.001 0.000 0.233 239 N C 0.084 175.474 175.510 -0.199 0.000 1.392 239 N CA 0.084 53.099 53.050 -0.058 0.000 0.790 239 N CB -1.059 37.357 38.487 -0.118 0.000 1.291 239 N HN 0.360 nan 8.380 nan 0.000 0.518 240 H N -0.303 118.801 119.070 0.058 0.000 2.470 240 H HA 0.239 4.796 4.556 0.001 0.000 0.289 240 H C 1.310 176.650 175.328 0.020 0.000 1.033 240 H CA 0.955 57.008 56.048 0.009 0.000 1.331 240 H CB 0.119 29.862 29.762 -0.033 0.000 1.414 240 H HN 0.227 nan 8.280 nan 0.000 0.545 241 N N 0.396 119.190 118.700 0.157 0.000 2.216 241 N HA -0.097 4.644 4.740 0.001 0.000 0.183 241 N C 1.937 177.527 175.510 0.134 0.000 1.017 241 N CA 0.571 53.713 53.050 0.154 0.000 0.861 241 N CB -0.268 38.332 38.487 0.189 0.000 0.986 241 N HN 0.264 nan 8.380 nan 0.000 0.428 242 L N 1.642 122.894 121.223 0.049 0.000 2.012 242 L HA -0.114 4.227 4.340 0.001 0.000 0.210 242 L C 2.224 179.030 176.870 -0.106 0.000 1.073 242 L CA 1.592 56.319 54.840 -0.187 0.000 0.748 242 L CB -0.206 41.679 42.059 -0.290 0.000 0.891 242 L HN -0.011 nan 8.230 nan 0.000 0.431 243 R N -0.530 119.922 120.500 -0.079 0.000 2.096 243 R HA -0.099 4.241 4.340 0.001 0.000 0.235 243 R C 2.286 178.567 176.300 -0.032 0.000 1.127 243 R CA 1.260 57.318 56.100 -0.070 0.000 0.968 243 R CB -0.626 29.615 30.300 -0.098 0.000 0.861 243 R HN 0.561 nan 8.270 nan 0.000 0.440 244 A N 0.050 122.870 122.820 -0.000 0.000 1.930 244 A HA -0.151 4.169 4.320 0.001 0.000 0.217 244 A C 2.152 179.744 177.584 0.013 0.000 1.175 244 A CA 1.659 53.704 52.037 0.012 0.000 0.627 244 A CB -0.571 18.448 19.000 0.033 0.000 0.815 244 A HN 0.297 nan 8.150 nan 0.000 0.443 245 S N -0.546 115.169 115.700 0.025 0.000 2.368 245 S HA -0.132 4.338 4.470 0.001 0.000 0.225 245 S C 1.923 176.523 174.600 0.000 0.000 1.030 245 S CA 1.673 59.891 58.200 0.030 0.000 0.999 245 S CB -0.472 62.770 63.200 0.070 0.000 0.844 245 S HN 0.289 nan 8.310 nan 0.000 0.459 246 V N 1.420 121.319 119.914 -0.025 0.000 2.343 246 V HA -0.130 3.991 4.120 0.001 0.000 0.247 246 V C 2.659 178.740 176.094 -0.022 0.000 1.051 246 V CA 2.171 64.452 62.300 -0.032 0.000 1.036 246 V CB -1.030 30.763 31.823 -0.050 0.000 0.654 246 V HN 0.490 nan 8.190 nan 0.000 0.451 247 S N 0.259 115.948 115.700 -0.019 0.000 2.359 247 S HA -0.213 4.257 4.470 0.001 0.000 0.224 247 S C 2.211 176.806 174.600 -0.009 0.000 1.035 247 S CA 1.545 59.736 58.200 -0.015 0.000 1.018 247 S CB -0.543 62.649 63.200 -0.013 0.000 0.876 247 S HN 0.667 nan 8.310 nan 0.000 0.448 248 A N 1.242 124.060 122.820 -0.003 0.000 1.902 248 A HA -0.014 4.306 4.320 0.001 0.000 0.217 248 A C 2.093 179.677 177.584 -0.000 0.000 1.181 248 A CA 1.158 53.196 52.037 0.000 0.000 0.623 248 A CB -0.661 18.343 19.000 0.006 0.000 0.818 248 A HN 0.484 nan 8.150 nan 0.000 0.443 249 I N -0.672 119.897 120.570 -0.001 0.000 2.202 249 I HA -0.291 3.879 4.170 0.001 0.000 0.242 249 I C 2.800 178.913 176.117 -0.007 0.000 1.091 249 I CA 1.399 62.698 61.300 -0.002 0.000 1.368 249 I CB -0.470 37.528 38.000 -0.004 0.000 1.058 249 I HN 0.430 nan 8.210 nan 0.000 0.410 250 Q N 0.323 120.116 119.800 -0.013 0.000 2.096 250 Q HA -0.278 4.062 4.340 0.001 0.000 0.204 250 Q C 2.271 178.265 176.000 -0.010 0.000 0.982 250 Q CA 1.620 57.412 55.803 -0.018 0.000 0.850 250 Q CB -0.159 28.566 28.738 -0.023 0.000 0.901 250 Q HN 0.575 nan 8.270 nan 0.000 0.422 251 Q N -0.480 119.317 119.800 -0.005 0.000 2.046 251 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 251 Q C 2.145 178.150 176.000 0.009 0.000 0.975 251 Q CA 1.694 57.498 55.803 0.002 0.000 0.836 251 Q CB 0.028 28.766 28.738 0.000 0.000 0.896 251 Q HN 0.329 nan 8.270 nan 0.000 0.428 252 T N 0.234 114.793 114.554 0.008 0.000 2.746 252 T HA -0.128 4.222 4.350 0.001 0.000 0.267 252 T C 1.917 176.632 174.700 0.024 0.000 1.039 252 T CA 1.677 63.785 62.100 0.013 0.000 1.142 252 T CB -0.368 68.505 68.868 0.008 0.000 0.866 252 T HN 0.312 nan 8.240 nan 0.000 0.444 253 T N 1.582 116.149 114.554 0.021 0.000 2.746 253 T HA -0.079 4.271 4.350 0.001 0.000 0.267 253 T C 1.972 176.712 174.700 0.067 0.000 1.039 253 T CA 1.269 63.390 62.100 0.035 0.000 1.142 253 T CB -0.162 68.712 68.868 0.009 0.000 0.866 253 T HN 0.425 nan 8.240 nan 0.000 0.444 254 K N 0.634 121.060 120.400 0.044 0.000 2.097 254 K HA -0.175 4.145 4.320 0.001 0.000 0.206 254 K C 2.443 179.112 176.600 0.115 0.000 1.049 254 K CA 1.355 57.685 56.287 0.072 0.000 0.933 254 K CB -0.093 32.423 32.500 0.027 0.000 0.717 254 K HN 0.133 nan 8.250 nan 0.000 0.442 255 Q N 1.143 120.984 119.800 0.068 0.000 2.050 255 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 255 Q C 1.865 177.899 176.000 0.057 0.000 0.980 255 Q CA 1.983 57.818 55.803 0.053 0.000 0.840 255 Q CB -0.144 28.612 28.738 0.030 0.000 0.898 255 Q HN 0.465 nan 8.270 nan 0.000 0.424 256 I N -0.572 120.035 120.570 0.061 0.000 2.252 256 I HA -0.240 3.930 4.170 0.001 0.000 0.245 256 I C 1.979 178.133 176.117 0.062 0.000 1.102 256 I CA 1.138 62.467 61.300 0.048 0.000 1.385 256 I CB -0.403 37.624 38.000 0.045 0.000 1.064 256 I HN 0.279 nan 8.210 nan 0.000 0.414 257 Y N 2.089 122.386 120.300 -0.005 0.000 2.128 257 Y HA -0.321 4.230 4.550 0.001 0.000 0.284 257 Y C 2.190 178.087 175.900 -0.004 0.000 1.154 257 Y CA 1.910 60.007 58.100 -0.004 0.000 1.149 257 Y CB -0.233 38.225 38.460 -0.005 0.000 0.976 257 Y HN 0.187 nan 8.280 nan 0.000 0.505 258 D N -0.213 120.243 120.400 0.094 0.000 2.123 258 D HA -0.142 4.499 4.640 0.001 0.000 0.200 258 D C 1.539 177.806 176.300 -0.056 0.000 0.976 258 D CA 1.572 55.579 54.000 0.011 0.000 0.831 258 D CB -0.258 40.589 40.800 0.078 0.000 0.974 258 D HN 0.462 nan 8.370 nan 0.000 0.469 259 D N 0.273 120.654 120.400 -0.032 0.000 2.305 259 D HA -0.033 4.608 4.640 0.001 0.000 0.206 259 D C 0.498 176.764 176.300 -0.056 0.000 0.974 259 D CA 0.202 54.180 54.000 -0.036 0.000 0.871 259 D CB 0.052 40.843 40.800 -0.015 0.000 0.947 259 D HN 0.208 nan 8.370 nan 0.000 0.516 260 Q N -0.262 119.492 119.800 -0.076 0.000 2.453 260 Q HA -0.179 4.161 4.340 0.001 0.000 0.294 260 Q C -0.437 175.537 176.000 -0.043 0.000 1.295 260 Q CA 0.643 56.400 55.803 -0.077 0.000 0.853 260 Q CB -1.673 27.006 28.738 -0.098 0.000 1.193 260 Q HN 0.145 nan 8.270 nan 0.000 0.461 261 S N -1.162 114.521 115.700 -0.028 0.000 2.587 261 S HA 0.591 5.061 4.470 0.001 0.000 0.269 261 S C -0.153 174.442 174.600 -0.009 0.000 1.154 261 S CA -0.782 57.408 58.200 -0.018 0.000 0.824 261 S CB 1.288 64.478 63.200 -0.018 0.000 1.118 261 S HN 0.274 nan 8.310 nan 0.000 0.462 262 L N 2.888 124.106 121.223 -0.008 0.000 2.640 262 L HA 0.178 4.518 4.340 0.001 0.000 0.230 262 L C 2.183 179.049 176.870 -0.006 0.000 1.123 262 L CA 0.357 55.194 54.840 -0.005 0.000 0.900 262 L CB 0.074 42.129 42.059 -0.006 0.000 1.146 262 L HN 0.692 nan 8.230 nan 0.000 0.484 263 V N -2.642 117.268 119.914 -0.007 0.000 2.380 263 V HA -0.219 3.902 4.120 0.001 0.000 0.251 263 V C 1.556 177.647 176.094 -0.005 0.000 1.063 263 V CA 1.848 64.144 62.300 -0.006 0.000 1.055 263 V CB -0.635 31.184 31.823 -0.007 0.000 0.657 263 V HN 0.524 nan 8.190 nan 0.000 0.455 264 N N 0.581 119.279 118.700 -0.003 0.000 2.314 264 N HA 0.161 4.901 4.740 0.001 0.000 0.200 264 N C 1.178 176.687 175.510 -0.000 0.000 1.135 264 N CA 1.193 54.242 53.050 -0.001 0.000 0.835 264 N CB 1.301 39.789 38.487 0.001 0.000 0.989 264 N HN 0.752 nan 8.380 nan 0.000 0.478 265 V N -3.501 116.411 119.914 -0.002 0.000 3.431 265 V HA 0.234 4.355 4.120 0.001 0.000 0.255 265 V C 1.917 178.006 176.094 -0.008 0.000 1.403 265 V CA 0.094 62.393 62.300 -0.003 0.000 1.101 265 V CB 0.260 32.084 31.823 0.000 0.000 0.891 265 V HN -0.186 nan 8.190 nan 0.000 0.446 266 E N 2.293 122.488 120.200 -0.009 0.000 2.097 266 E HA -0.252 4.099 4.350 0.001 0.000 0.196 266 E C 1.505 178.096 176.600 -0.015 0.000 1.000 266 E CA 2.354 58.745 56.400 -0.014 0.000 0.804 266 E CB -0.325 29.366 29.700 -0.014 0.000 0.740 266 E HN 0.724 nan 8.360 nan 0.000 0.454 267 D N -0.860 119.533 120.400 -0.012 0.000 2.340 267 D HA 0.014 4.655 4.640 0.001 0.000 0.220 267 D C 0.768 177.062 176.300 -0.011 0.000 1.039 267 D CA 0.396 54.389 54.000 -0.012 0.000 0.866 267 D CB 0.184 40.979 40.800 -0.009 0.000 0.913 267 D HN 0.246 nan 8.370 nan 0.000 0.523 268 K N 0.317 120.711 120.400 -0.010 0.000 2.358 268 K HA 0.230 4.551 4.320 0.001 0.000 0.197 268 K C 0.928 177.522 176.600 -0.010 0.000 1.025 268 K CA 0.093 56.375 56.287 -0.009 0.000 1.104 268 K CB 1.162 33.659 32.500 -0.006 0.000 0.855 268 K HN 0.230 nan 8.250 nan 0.000 0.531 269 I N -2.111 118.450 120.570 -0.014 0.000 2.957 269 I HA 0.405 4.576 4.170 0.001 0.000 0.310 269 I C 0.310 176.412 176.117 -0.025 0.000 1.063 269 I CA -1.583 59.707 61.300 -0.017 0.000 1.033 269 I CB 1.465 39.454 38.000 -0.018 0.000 1.230 269 I HN -0.292 nan 8.210 nan 0.000 0.447 270 V N 1.240 121.137 119.914 -0.029 0.000 3.096 270 V HA 0.367 4.488 4.120 0.001 0.000 0.306 270 V C 0.743 176.801 176.094 -0.059 0.000 1.088 270 V CA -0.047 62.230 62.300 -0.038 0.000 1.129 270 V CB 0.853 32.655 31.823 -0.036 0.000 1.014 270 V HN 1.014 nan 8.190 nan 0.000 0.486 271 S N 2.161 117.818 115.700 -0.071 0.000 2.614 271 S HA 0.277 4.748 4.470 0.001 0.000 0.265 271 S C 0.918 175.414 174.600 -0.172 0.000 1.303 271 S CA -0.038 58.102 58.200 -0.100 0.000 1.000 271 S CB 1.295 64.444 63.200 -0.085 0.000 0.935 271 S HN 0.867 nan 8.310 nan 0.000 0.551 272 V N 2.049 121.820 119.914 -0.239 0.000 2.407 272 V HA -0.162 3.958 4.120 0.001 0.000 0.248 272 V C 2.607 178.270 176.094 -0.718 0.000 1.055 272 V CA 1.958 63.983 62.300 -0.458 0.000 1.049 272 V CB -0.939 30.606 31.823 -0.463 0.000 0.662 272 V HN 0.874 nan 8.190 nan 0.000 0.455 273 K N -0.168 119.968 120.400 -0.440 0.000 2.147 273 K HA -0.234 4.086 4.320 0.001 0.000 0.205 273 K C 2.149 178.671 176.600 -0.131 0.000 1.049 273 K CA 1.521 57.647 56.287 -0.268 0.000 0.936 273 K CB -0.093 32.373 32.500 -0.056 0.000 0.722 273 K HN 0.443 nan 8.250 nan 0.000 0.446 274 E N 1.260 121.384 120.200 -0.127 0.000 2.150 274 E HA -0.140 4.210 4.350 0.001 0.000 0.193 274 E C 1.683 178.255 176.600 -0.046 0.000 0.985 274 E CA 0.886 57.253 56.400 -0.055 0.000 0.814 274 E CB 0.033 29.704 29.700 -0.048 0.000 0.752 274 E HN 0.074 nan 8.360 nan 0.000 0.466 275 I N 0.433 120.928 120.570 -0.126 0.000 2.252 275 I HA -0.191 3.980 4.170 0.001 0.000 0.245 275 I C 1.810 177.990 176.117 0.104 0.000 1.102 275 I CA 1.018 62.284 61.300 -0.056 0.000 1.385 275 I CB -1.294 36.633 38.000 -0.121 0.000 1.064 275 I HN 0.124 nan 8.210 nan 0.000 0.414 276 F N 1.165 121.119 119.950 0.007 0.000 2.126 276 F HA -0.155 4.373 4.527 0.001 0.000 0.299 276 F C 2.739 178.546 175.800 0.012 0.000 1.096 276 F CA 1.081 59.087 58.000 0.009 0.000 1.255 276 F CB -1.317 37.688 39.000 0.009 0.000 0.997 276 F HN 0.117 nan 8.300 nan 0.000 0.479 277 R N 0.594 121.212 120.500 0.198 0.000 2.081 277 R HA -0.144 4.196 4.340 0.001 0.000 0.235 277 R C 2.176 178.530 176.300 0.089 0.000 1.131 277 R CA 1.211 57.380 56.100 0.115 0.000 0.960 277 R CB -0.492 29.853 30.300 0.074 0.000 0.856 277 R HN 0.292 nan 8.270 nan 0.000 0.436 278 L N 0.418 121.688 121.223 0.079 0.000 2.275 278 L HA -0.137 4.203 4.340 0.001 0.000 0.215 278 L C 2.102 179.014 176.870 0.070 0.000 1.119 278 L CA 1.153 56.030 54.840 0.061 0.000 0.790 278 L CB -0.144 41.941 42.059 0.043 0.000 0.919 278 L HN 0.287 nan 8.230 nan 0.000 0.443 279 Q N -0.348 119.510 119.800 0.097 0.000 2.425 279 Q HA 0.044 4.384 4.340 0.001 0.000 0.204 279 Q C -0.062 175.980 176.000 0.071 0.000 0.933 279 Q CA -0.197 55.658 55.803 0.088 0.000 0.939 279 Q CB 0.446 29.252 28.738 0.113 0.000 1.044 279 Q HN 0.182 nan 8.270 nan 0.000 0.513 280 R N 0.486 121.030 120.500 0.072 0.000 3.423 280 R HA -0.207 4.134 4.340 0.001 0.000 0.271 280 R C -0.013 176.311 176.300 0.041 0.000 1.093 280 R CA 0.963 57.096 56.100 0.056 0.000 0.730 280 R CB -2.440 27.888 30.300 0.048 0.000 1.190 280 R HN 0.445 nan 8.270 nan 0.000 0.437 281 D N 0.463 120.887 120.400 0.040 0.000 2.178 281 D HA -0.147 4.493 4.640 0.001 0.000 0.201 281 D C 1.477 177.768 176.300 -0.015 0.000 0.980 281 D CA 1.695 55.685 54.000 -0.017 0.000 0.842 281 D CB 0.025 40.768 40.800 -0.095 0.000 0.948 281 D HN 0.464 nan 8.370 nan 0.000 0.472 282 D N -0.014 120.394 120.400 0.014 0.000 2.149 282 D HA -0.203 4.437 4.640 0.001 0.000 0.198 282 D C 1.849 178.156 176.300 0.013 0.000 0.990 282 D CA 0.979 54.987 54.000 0.013 0.000 0.839 282 D CB -0.156 40.660 40.800 0.027 0.000 0.948 282 D HN 0.163 nan 8.370 nan 0.000 0.460 283 E N -0.217 119.996 120.200 0.021 0.000 2.118 283 E HA -0.184 4.166 4.350 0.001 0.000 0.195 283 E C 2.101 178.719 176.600 0.030 0.000 0.992 283 E CA 0.651 57.068 56.400 0.028 0.000 0.804 283 E CB -0.254 29.466 29.700 0.035 0.000 0.741 283 E HN 0.360 nan 8.360 nan 0.000 0.458 284 L N 0.448 121.683 121.223 0.020 0.000 2.072 284 L HA -0.103 4.237 4.340 0.001 0.000 0.205 284 L C 2.420 179.298 176.870 0.014 0.000 1.079 284 L CA 1.110 55.962 54.840 0.020 0.000 0.752 284 L CB -0.590 41.470 42.059 0.001 0.000 0.906 284 L HN -0.069 nan 8.230 nan 0.000 0.436 285 V N -0.134 119.776 119.914 -0.006 0.000 2.287 285 V HA -0.370 3.750 4.120 0.001 0.000 0.248 285 V C 2.596 178.687 176.094 -0.004 0.000 1.053 285 V CA 2.222 64.514 62.300 -0.013 0.000 1.027 285 V CB -0.722 31.088 31.823 -0.022 0.000 0.646 285 V HN 0.573 nan 8.190 nan 0.000 0.447 286 Q N -0.386 119.414 119.800 -0.000 0.000 2.084 286 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 286 Q C 2.438 178.430 176.000 -0.013 0.000 0.978 286 Q CA 1.747 57.544 55.803 -0.010 0.000 0.844 286 Q CB -0.433 28.302 28.738 -0.005 0.000 0.898 286 Q HN 0.680 nan 8.270 nan 0.000 0.426 287 A N 1.401 124.245 122.820 0.039 0.000 1.933 287 A HA -0.236 4.085 4.320 0.001 0.000 0.218 287 A C 1.814 179.476 177.584 0.131 0.000 1.175 287 A CA 1.530 53.644 52.037 0.128 0.000 0.628 287 A CB -0.401 18.727 19.000 0.213 0.000 0.814 287 A HN 0.348 nan 8.150 nan 0.000 0.444 288 E N -0.765 119.481 120.200 0.076 0.000 2.150 288 E HA -0.204 4.146 4.350 0.001 0.000 0.193 288 E C 1.552 178.163 176.600 0.018 0.000 0.985 288 E CA 1.189 57.626 56.400 0.061 0.000 0.814 288 E CB -0.158 29.558 29.700 0.028 0.000 0.752 288 E HN 0.727 nan 8.360 nan 0.000 0.466 289 D N 0.607 120.995 120.400 -0.020 0.000 2.234 289 D HA -0.119 4.522 4.640 0.001 0.000 0.205 289 D C 1.852 178.095 176.300 -0.095 0.000 0.962 289 D CA 0.882 54.855 54.000 -0.045 0.000 0.855 289 D CB 0.169 40.943 40.800 -0.044 0.000 0.951 289 D HN -0.024 nan 8.370 nan 0.000 0.500 290 K N -1.305 118.986 120.400 -0.181 0.000 2.166 290 K HA -0.057 4.263 4.320 0.001 0.000 0.201 290 K C 0.723 177.060 176.600 -0.437 0.000 1.052 290 K CA 0.612 56.675 56.287 -0.375 0.000 0.969 290 K CB 0.067 32.202 32.500 -0.608 0.000 0.761 290 K HN 0.155 nan 8.250 nan 0.000 0.459 291 Y N 0.484 120.782 120.300 -0.005 0.000 2.458 291 Y HA 0.325 4.875 4.550 0.000 0.000 0.256 291 Y C -0.060 175.837 175.900 -0.005 0.000 1.159 291 Y CA -0.241 57.856 58.100 -0.005 0.000 1.261 291 Y CB 0.550 39.008 38.460 -0.005 0.000 1.119 291 Y HN -0.121 nan 8.280 nan 0.000 0.524 292 L N 2.477 123.757 121.223 0.096 0.000 2.346 292 L HA 0.477 4.817 4.340 0.001 0.000 0.274 292 L C -2.234 174.653 176.870 0.029 0.000 1.007 292 L CA -2.179 52.698 54.840 0.061 0.000 0.818 292 L CB 1.706 43.792 42.059 0.045 0.000 1.284 292 L HN -0.130 nan 8.230 nan 0.000 0.424 293 P HA 0.175 nan 4.420 nan 0.000 0.271 293 P C -0.891 176.413 177.300 0.005 0.000 1.216 293 P CA -0.273 62.835 63.100 0.013 0.000 0.771 293 P CB 0.988 32.697 31.700 0.014 0.000 0.864 294 K N 0.000 120.400 120.400 -0.001 0.000 2.780 294 K HA 0.000 4.320 4.320 0.001 0.000 0.191 294 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 294 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543