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 1q23_1_A DATA FIRST_RESID 5 DATA SEQUENCE ITGYTTVDIS QWHRKEHFEA FQSVAQCTYN QTVQLDITAF LKTVKKNKHK DATA SEQUENCE FYPAFIHILA RLMNAHPEFR MAMKDGELVI WDSVHPCYTV FHEQTETFSS DATA SEQUENCE LWSEYHDDFR QFLHIYSQDV ACYGENLAYF PKGFIENMFF VSANPWVSFT DATA SEQUENCE SFDLNVANMD NFFAPVFTMG KYYTQGDKVL MPLAIQVHHA VCDGFHVGRM DATA SEQUENCE LNELQQYCDE WQGG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.118 176.117 0.002 0.000 1.063 5 I CA 0.000 61.303 61.300 0.004 0.000 1.566 5 I CB 0.000 38.017 38.000 0.029 0.000 1.214 6 T N 0.393 114.973 114.554 0.043 0.000 2.971 6 T HA 0.723 5.067 4.350 -0.009 0.000 0.304 6 T C -0.118 174.708 174.700 0.210 0.000 1.038 6 T CA -0.740 61.391 62.100 0.051 0.000 1.007 6 T CB 1.648 70.436 68.868 -0.132 0.000 1.055 6 T HN 0.982 nan 8.240 nan 0.000 0.451 7 G N 1.899 110.802 108.800 0.170 0.000 2.441 7 G HA2 0.525 4.480 3.960 -0.009 0.000 0.243 7 G HA3 0.525 4.480 3.960 -0.009 0.000 0.243 7 G C -0.828 174.277 174.900 0.342 0.000 1.281 7 G CA -0.451 44.737 45.100 0.147 0.000 0.854 7 G HN 1.019 nan 8.290 nan 0.000 0.560 8 Y N -0.911 119.491 120.300 0.170 0.000 2.670 8 Y HA 0.809 5.354 4.550 -0.008 0.000 0.334 8 Y C -0.093 175.794 175.900 -0.021 0.000 1.185 8 Y CA -0.993 57.162 58.100 0.092 0.000 1.053 8 Y CB 1.109 39.574 38.460 0.008 0.000 1.298 8 Y HN 0.781 nan 8.280 nan 0.000 0.459 9 T N -1.812 112.783 114.554 0.069 0.000 2.864 9 T HA 0.699 5.043 4.350 -0.009 0.000 0.289 9 T C -0.971 173.746 174.700 0.027 0.000 1.082 9 T CA -0.955 61.129 62.100 -0.027 0.000 1.009 9 T CB 1.645 70.462 68.868 -0.084 0.000 1.234 9 T HN 0.745 nan 8.240 nan 0.000 0.526 10 T N 1.252 115.778 114.554 -0.047 0.000 2.823 10 T HA 0.568 4.913 4.350 -0.009 0.000 0.279 10 T C -0.222 174.347 174.700 -0.217 0.000 0.998 10 T CA -0.490 61.554 62.100 -0.093 0.000 0.994 10 T CB 1.232 70.075 68.868 -0.043 0.000 0.960 10 T HN 0.602 nan 8.240 nan 0.000 0.448 11 V N 3.635 123.348 119.914 -0.336 0.000 2.530 11 V HA 0.160 4.274 4.120 -0.009 0.000 0.282 11 V C 0.498 176.364 176.094 -0.380 0.000 1.048 11 V CA -0.536 61.463 62.300 -0.501 0.000 0.997 11 V CB 1.129 32.457 31.823 -0.824 0.000 0.987 11 V HN 0.791 nan 8.190 nan 0.000 0.477 12 D N 4.444 124.654 120.400 -0.316 0.000 2.422 12 D HA 0.214 4.849 4.640 -0.009 0.000 0.227 12 D C 1.109 177.333 176.300 -0.127 0.000 1.190 12 D CA -0.044 53.843 54.000 -0.188 0.000 0.905 12 D CB 0.630 41.356 40.800 -0.122 0.000 1.034 12 D HN 0.458 nan 8.370 nan 0.000 0.507 13 I N 1.857 122.379 120.570 -0.080 0.000 2.286 13 I HA -0.282 3.883 4.170 -0.009 0.000 0.248 13 I C 2.122 178.326 176.117 0.144 0.000 1.115 13 I CA 0.891 62.249 61.300 0.095 0.000 1.392 13 I CB -0.326 37.726 38.000 0.086 0.000 1.065 13 I HN 0.345 nan 8.210 nan 0.000 0.418 14 S N -0.031 115.710 115.700 0.068 0.000 2.481 14 S HA -0.094 4.370 4.470 -0.009 0.000 0.231 14 S C 1.661 176.294 174.600 0.056 0.000 0.996 14 S CA 0.574 58.811 58.200 0.062 0.000 0.942 14 S CB -0.121 63.099 63.200 0.033 0.000 0.768 14 S HN 0.448 nan 8.310 nan 0.000 0.520 15 Q N -0.622 119.207 119.800 0.049 0.000 2.247 15 Q HA 0.253 4.587 4.340 -0.009 0.000 0.204 15 Q C -0.646 175.373 176.000 0.032 0.000 0.872 15 Q CA -0.126 55.686 55.803 0.014 0.000 0.951 15 Q CB 0.137 28.860 28.738 -0.025 0.000 1.099 15 Q HN 0.699 nan 8.270 nan 0.000 0.501 16 W N 1.291 122.503 121.300 -0.148 0.000 2.365 16 W HA 0.215 4.868 4.660 -0.012 0.000 0.316 16 W C 0.821 177.273 176.519 -0.111 0.000 1.164 16 W CA -0.761 56.481 57.345 -0.171 0.000 1.204 16 W CB 0.628 30.010 29.460 -0.130 0.000 1.213 16 W HN 0.121 nan 8.180 nan 0.000 0.539 17 H N 3.944 123.011 119.070 -0.004 0.000 2.559 17 H HA 0.083 4.632 4.556 -0.010 0.000 0.273 17 H C 1.238 176.344 175.328 -0.370 0.000 1.000 17 H CA 1.045 57.013 56.048 -0.135 0.000 1.195 17 H CB 0.299 30.012 29.762 -0.081 0.000 1.368 17 H HN 0.338 nan 8.280 nan 0.000 0.592 18 R N 0.638 120.580 120.500 -0.930 0.000 2.427 18 R HA 0.049 4.383 4.340 -0.009 0.000 0.262 18 R C 1.914 177.829 176.300 -0.641 0.000 0.943 18 R CA -0.179 55.333 56.100 -0.980 0.000 1.081 18 R CB 0.527 29.924 30.300 -1.505 0.000 1.166 18 R HN 0.170 nan 8.270 nan 0.000 0.534 19 K N 2.204 122.419 120.400 -0.308 0.000 2.032 19 K HA -0.273 4.042 4.320 -0.009 0.000 0.218 19 K C 1.260 177.881 176.600 0.035 0.000 1.054 19 K CA 1.965 58.271 56.287 0.032 0.000 0.941 19 K CB 0.086 32.646 32.500 0.100 0.000 0.720 19 K HN 0.197 nan 8.250 nan 0.000 0.449 20 E N -0.976 119.199 120.200 -0.042 0.000 2.085 20 E HA -0.209 4.136 4.350 -0.009 0.000 0.194 20 E C 2.030 178.447 176.600 -0.306 0.000 0.994 20 E CA 1.816 58.108 56.400 -0.180 0.000 0.801 20 E CB -0.140 29.378 29.700 -0.304 0.000 0.743 20 E HN 0.519 nan 8.360 nan 0.000 0.453 21 H N -0.495 118.389 119.070 -0.310 0.000 2.321 21 H HA -0.110 4.439 4.556 -0.012 0.000 0.300 21 H C 1.736 176.818 175.328 -0.410 0.000 1.087 21 H CA 1.466 57.201 56.048 -0.523 0.000 1.319 21 H CB -0.528 29.051 29.762 -0.306 0.000 1.379 21 H HN 0.165 nan 8.280 nan 0.000 0.501 22 F N 1.747 121.622 119.950 -0.125 0.000 2.126 22 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 22 F C 2.128 177.949 175.800 0.035 0.000 1.096 22 F CA 1.576 59.597 58.000 0.034 0.000 1.255 22 F CB 0.014 39.095 39.000 0.135 0.000 0.997 22 F HN 0.138 nan 8.300 nan 0.000 0.479 23 E N -0.002 120.200 120.200 0.003 0.000 2.072 23 E HA -0.166 4.178 4.350 -0.009 0.000 0.191 23 E C 2.337 178.835 176.600 -0.170 0.000 0.985 23 E CA 0.912 57.268 56.400 -0.073 0.000 0.801 23 E CB -0.339 29.361 29.700 -0.001 0.000 0.750 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 A N 0.484 123.148 122.820 -0.260 0.000 1.898 24 A HA -0.106 4.208 4.320 -0.009 0.000 0.216 24 A C 1.803 179.284 177.584 -0.172 0.000 1.181 24 A CA 0.911 52.778 52.037 -0.283 0.000 0.620 24 A CB -0.707 18.016 19.000 -0.461 0.000 0.819 24 A HN 0.238 nan 8.150 nan 0.000 0.442 25 F N -0.668 119.226 119.950 -0.092 0.000 2.748 25 F HA -0.054 4.471 4.527 -0.004 0.000 0.299 25 F C 2.412 178.210 175.800 -0.004 0.000 1.154 25 F CA 0.270 58.254 58.000 -0.026 0.000 1.446 25 F CB 0.228 39.248 39.000 0.033 0.000 1.112 25 F HN 0.210 nan 8.300 nan 0.000 0.584 26 Q N -0.168 119.609 119.800 -0.038 0.000 2.408 26 Q HA 0.034 4.368 4.340 -0.009 0.000 0.205 26 Q C 1.403 177.398 176.000 -0.008 0.000 0.919 26 Q CA 0.777 56.525 55.803 -0.091 0.000 0.932 26 Q CB 0.512 29.004 28.738 -0.410 0.000 1.058 26 Q HN 0.465 nan 8.270 nan 0.000 0.517 27 S N -1.048 114.651 115.700 -0.002 0.000 3.571 27 S HA 0.023 4.488 4.470 -0.009 0.000 0.175 27 S C 1.522 176.138 174.600 0.026 0.000 0.907 27 S CA 0.351 58.556 58.200 0.009 0.000 1.087 27 S CB -0.777 62.412 63.200 -0.017 0.000 1.471 27 S HN 0.023 nan 8.310 nan 0.000 0.877 28 V N -0.106 119.808 119.914 0.001 0.000 2.970 28 V HA 0.565 4.680 4.120 -0.009 0.000 0.260 28 V C 1.461 177.574 176.094 0.031 0.000 1.100 28 V CA 1.088 63.392 62.300 0.007 0.000 1.122 28 V CB -0.832 30.981 31.823 -0.016 0.000 0.721 28 V HN 0.817 nan 8.190 nan 0.000 0.483 29 A N -0.351 122.504 122.820 0.057 0.000 2.631 29 A HA 0.376 4.690 4.320 -0.009 0.000 0.294 29 A C 0.718 178.439 177.584 0.228 0.000 1.156 29 A CA -0.327 51.787 52.037 0.129 0.000 0.963 29 A CB -0.276 18.797 19.000 0.121 0.000 1.202 29 A HN 0.597 nan 8.150 nan 0.000 0.523 30 Q N 0.619 120.521 119.800 0.170 0.000 2.330 30 Q HA 0.353 4.687 4.340 -0.009 0.000 0.279 30 Q C -0.284 175.767 176.000 0.085 0.000 1.024 30 Q CA 0.628 56.541 55.803 0.183 0.000 0.900 30 Q CB 0.364 29.198 28.738 0.159 0.000 1.221 30 Q HN 0.880 nan 8.270 nan 0.000 0.396 31 C N 0.291 119.578 119.300 -0.022 0.000 3.307 31 C HA 0.750 5.204 4.460 -0.009 0.000 0.333 31 C C -0.472 174.388 174.990 -0.217 0.000 1.291 31 C CA -0.900 58.082 59.018 -0.061 0.000 1.273 31 C CB 1.486 29.252 27.740 0.043 0.000 1.580 31 C HN 0.795 nan 8.230 nan 0.000 0.481 32 T N 0.714 115.191 114.554 -0.128 0.000 2.926 32 T HA 0.933 5.277 4.350 -0.009 0.000 0.289 32 T C -1.485 173.209 174.700 -0.010 0.000 1.054 32 T CA -0.251 61.746 62.100 -0.171 0.000 1.015 32 T CB 1.449 70.257 68.868 -0.100 0.000 1.167 32 T HN 1.300 nan 8.240 nan 0.000 0.526 33 Y N -0.424 119.812 120.300 -0.107 0.000 2.571 33 Y HA 0.745 5.281 4.550 -0.023 0.000 0.341 33 Y C -1.138 174.728 175.900 -0.058 0.000 1.076 33 Y CA -1.340 56.706 58.100 -0.089 0.000 1.029 33 Y CB 0.767 39.147 38.460 -0.132 0.000 1.308 33 Y HN 0.489 nan 8.280 nan 0.000 0.461 34 N N 1.620 120.384 118.700 0.108 0.000 2.319 34 N HA 0.582 5.317 4.740 -0.009 0.000 0.305 34 N C -1.692 173.894 175.510 0.125 0.000 1.103 34 N CA -1.061 52.024 53.050 0.059 0.000 0.815 34 N CB 1.968 40.481 38.487 0.043 0.000 1.288 34 N HN 0.708 nan 8.380 nan 0.000 0.493 35 Q N -0.500 119.371 119.800 0.118 0.000 2.416 35 Q HA 0.645 4.979 4.340 -0.009 0.000 0.281 35 Q C -1.434 174.665 176.000 0.163 0.000 1.067 35 Q CA -0.973 54.912 55.803 0.136 0.000 0.809 35 Q CB 1.780 30.601 28.738 0.138 0.000 1.418 35 Q HN 0.335 nan 8.270 nan 0.000 0.411 36 T N 0.880 115.543 114.554 0.181 0.000 2.863 36 T HA 0.631 4.976 4.350 -0.009 0.000 0.285 36 T C -1.053 173.764 174.700 0.196 0.000 1.009 36 T CA -0.566 61.682 62.100 0.247 0.000 0.989 36 T CB 1.829 70.894 68.868 0.328 0.000 1.004 36 T HN 0.410 nan 8.240 nan 0.000 0.455 37 V N 2.531 122.561 119.914 0.194 0.000 2.876 37 V HA 0.387 4.502 4.120 -0.009 0.000 0.312 37 V C -1.099 175.066 176.094 0.118 0.000 1.085 37 V CA -0.930 61.453 62.300 0.139 0.000 0.945 37 V CB 2.417 34.315 31.823 0.125 0.000 1.017 37 V HN 0.750 nan 8.190 nan 0.000 0.428 38 Q N 4.264 124.122 119.800 0.096 0.000 2.423 38 Q HA 0.340 4.674 4.340 -0.009 0.000 0.235 38 Q C -0.465 175.550 176.000 0.025 0.000 1.100 38 Q CA -0.039 55.805 55.803 0.069 0.000 0.908 38 Q CB 1.005 29.815 28.738 0.120 0.000 1.312 38 Q HN 0.525 nan 8.270 nan 0.000 0.497 39 L N 2.668 123.897 121.223 0.010 0.000 2.367 39 L HA 0.119 4.453 4.340 -0.009 0.000 0.275 39 L C 0.274 177.127 176.870 -0.028 0.000 1.129 39 L CA -0.027 54.821 54.840 0.014 0.000 0.839 39 L CB 0.873 42.956 42.059 0.041 0.000 1.133 39 L HN 0.472 nan 8.230 nan 0.000 0.453 40 D N 5.743 126.138 120.400 -0.009 0.000 2.359 40 D HA 0.070 4.704 4.640 -0.009 0.000 0.250 40 D C 0.852 177.157 176.300 0.008 0.000 1.264 40 D CA -0.108 53.879 54.000 -0.022 0.000 0.911 40 D CB 0.542 41.339 40.800 -0.006 0.000 1.056 40 D HN 0.540 nan 8.370 nan 0.000 0.499 41 I N 0.633 121.198 120.570 -0.009 0.000 3.941 41 I HA 0.100 4.264 4.170 -0.009 0.000 0.335 41 I C 1.246 177.406 176.117 0.071 0.000 1.402 41 I CA -0.512 60.839 61.300 0.085 0.000 1.112 41 I CB 0.207 38.277 38.000 0.116 0.000 1.043 41 I HN -0.014 nan 8.210 nan 0.000 0.395 42 T N 1.882 116.440 114.554 0.007 0.000 2.635 42 T HA -0.240 4.104 4.350 -0.009 0.000 0.267 42 T C 2.134 176.851 174.700 0.029 0.000 1.040 42 T CA 2.309 64.403 62.100 -0.011 0.000 1.156 42 T CB -0.253 68.605 68.868 -0.017 0.000 0.863 42 T HN 0.625 nan 8.240 nan 0.000 0.430 43 A N 0.672 123.532 122.820 0.067 0.000 1.930 43 A HA 0.051 4.365 4.320 -0.009 0.000 0.217 43 A C 2.040 179.697 177.584 0.121 0.000 1.175 43 A CA 1.230 53.309 52.037 0.071 0.000 0.627 43 A CB -0.879 18.163 19.000 0.070 0.000 0.815 43 A HN 0.492 nan 8.150 nan 0.000 0.443 44 F N 0.178 120.159 119.950 0.052 0.000 2.186 44 F HA -0.054 4.468 4.527 -0.008 0.000 0.299 44 F C 1.818 177.683 175.800 0.109 0.000 1.090 44 F CA 1.269 59.338 58.000 0.115 0.000 1.307 44 F CB -0.105 38.985 39.000 0.149 0.000 1.019 44 F HN 0.186 nan 8.300 nan 0.000 0.489 45 L N 0.301 121.577 121.223 0.090 0.000 2.005 45 L HA -0.232 4.103 4.340 -0.009 0.000 0.207 45 L C 2.370 179.181 176.870 -0.097 0.000 1.072 45 L CA 1.817 56.638 54.840 -0.032 0.000 0.744 45 L CB -0.627 41.372 42.059 -0.100 0.000 0.895 45 L HN 0.116 nan 8.230 nan 0.000 0.433 46 K N -0.645 119.713 120.400 -0.070 0.000 2.077 46 K HA -0.225 4.089 4.320 -0.009 0.000 0.213 46 K C 1.885 178.416 176.600 -0.114 0.000 1.051 46 K CA 2.572 58.814 56.287 -0.076 0.000 0.929 46 K CB -0.398 32.068 32.500 -0.056 0.000 0.715 46 K HN 0.359 nan 8.250 nan 0.000 0.451 47 T N 0.257 114.722 114.554 -0.148 0.000 2.684 47 T HA -0.136 4.209 4.350 -0.009 0.000 0.267 47 T C 1.862 176.413 174.700 -0.249 0.000 1.036 47 T CA 1.475 63.438 62.100 -0.228 0.000 1.148 47 T CB -0.222 68.486 68.868 -0.267 0.000 0.863 47 T HN -0.037 nan 8.240 nan 0.000 0.436 48 V N 1.295 121.045 119.914 -0.274 0.000 2.427 48 V HA -0.153 3.961 4.120 -0.009 0.000 0.248 48 V C 2.413 178.469 176.094 -0.064 0.000 1.051 48 V CA 1.491 63.703 62.300 -0.146 0.000 1.048 48 V CB -0.444 31.252 31.823 -0.211 0.000 0.666 48 V HN 0.487 nan 8.190 nan 0.000 0.456 49 K N 0.089 120.448 120.400 -0.068 0.000 1.973 49 K HA -0.250 4.064 4.320 -0.009 0.000 0.212 49 K C 2.253 178.801 176.600 -0.088 0.000 1.047 49 K CA 1.701 57.958 56.287 -0.051 0.000 0.937 49 K CB -0.354 32.123 32.500 -0.039 0.000 0.721 49 K HN 0.133 nan 8.250 nan 0.000 0.440 50 K N 1.312 121.647 120.400 -0.108 0.000 2.097 50 K HA -0.179 4.135 4.320 -0.009 0.000 0.214 50 K C 1.474 177.978 176.600 -0.159 0.000 1.052 50 K CA 1.802 58.015 56.287 -0.123 0.000 0.932 50 K CB -0.138 32.281 32.500 -0.135 0.000 0.716 50 K HN 0.201 nan 8.250 nan 0.000 0.455 51 N N 0.094 118.657 118.700 -0.229 0.000 2.336 51 N HA -0.021 4.713 4.740 -0.009 0.000 0.189 51 N C -0.507 174.764 175.510 -0.399 0.000 1.113 51 N CA 0.179 53.011 53.050 -0.364 0.000 0.858 51 N CB 0.480 38.630 38.487 -0.562 0.000 0.970 51 N HN 0.156 nan 8.380 nan 0.000 0.471 52 K N 1.354 121.624 120.400 -0.216 0.000 3.096 52 K HA -0.155 4.159 4.320 -0.009 0.000 0.266 52 K C -1.028 175.529 176.600 -0.072 0.000 1.043 52 K CA 0.574 56.795 56.287 -0.109 0.000 0.758 52 K CB -1.240 31.208 32.500 -0.086 0.000 1.260 52 K HN 0.370 nan 8.250 nan 0.000 0.481 53 H N 1.023 120.131 119.070 0.064 0.000 2.487 53 H HA 0.202 4.752 4.556 -0.009 0.000 0.333 53 H C 0.548 175.963 175.328 0.145 0.000 1.114 53 H CA -0.370 55.759 56.048 0.134 0.000 1.310 53 H CB 1.085 30.964 29.762 0.195 0.000 1.462 53 H HN -0.090 nan 8.280 nan 0.000 0.516 54 K N 2.809 123.405 120.400 0.325 0.000 2.453 54 K HA -0.086 4.229 4.320 -0.009 0.000 0.280 54 K C 1.118 177.899 176.600 0.302 0.000 1.045 54 K CA 0.175 56.635 56.287 0.288 0.000 1.059 54 K CB 0.067 32.727 32.500 0.266 0.000 0.901 54 K HN 0.537 nan 8.250 nan 0.000 0.475 55 F N 4.232 124.308 119.950 0.210 0.000 2.063 55 F HA -0.368 4.152 4.527 -0.011 0.000 0.298 55 F C 1.974 177.976 175.800 0.336 0.000 1.109 55 F CA 1.833 59.980 58.000 0.245 0.000 1.212 55 F CB -0.255 38.892 39.000 0.245 0.000 0.973 55 F HN 0.692 nan 8.300 nan 0.000 0.480 56 Y N 1.910 122.384 120.300 0.289 0.000 2.089 56 Y HA -0.062 4.481 4.550 -0.011 0.000 0.282 56 Y C -0.654 175.203 175.900 -0.071 0.000 1.139 56 Y CA 1.203 59.409 58.100 0.176 0.000 1.123 56 Y CB -2.097 36.489 38.460 0.211 0.000 0.980 56 Y HN 0.033 nan 8.280 nan 0.000 0.493 57 P HA -0.180 nan 4.420 nan 0.000 0.218 57 P C 1.283 178.552 177.300 -0.051 0.000 1.148 57 P CA 2.340 65.055 63.100 -0.642 0.000 0.822 57 P CB -0.283 30.743 31.700 -1.122 0.000 0.784 58 A N -0.682 122.115 122.820 -0.038 0.000 1.873 58 A HA -0.169 4.146 4.320 -0.009 0.000 0.215 58 A C 2.167 179.617 177.584 -0.223 0.000 1.186 58 A CA 1.243 53.089 52.037 -0.319 0.000 0.616 58 A CB -1.763 17.068 19.000 -0.282 0.000 0.823 58 A HN 0.093 nan 8.150 nan 0.000 0.442 59 F N 0.435 120.210 119.950 -0.291 0.000 2.113 59 F HA -0.097 4.423 4.527 -0.012 0.000 0.297 59 F C 2.007 177.576 175.800 -0.384 0.000 1.103 59 F CA 1.514 59.245 58.000 -0.447 0.000 1.248 59 F CB -0.231 38.474 39.000 -0.493 0.000 0.999 59 F HN 0.152 nan 8.300 nan 0.000 0.475 60 I N -0.657 119.786 120.570 -0.212 0.000 2.315 60 I HA -0.377 3.787 4.170 -0.009 0.000 0.251 60 I C 2.592 178.502 176.117 -0.345 0.000 1.125 60 I CA 1.725 62.870 61.300 -0.258 0.000 1.392 60 I CB -0.669 37.174 38.000 -0.261 0.000 1.065 60 I HN 0.288 nan 8.210 nan 0.000 0.424 61 H N 1.207 120.013 119.070 -0.440 0.000 2.403 61 H HA -0.045 4.506 4.556 -0.009 0.000 0.298 61 H C 2.299 177.260 175.328 -0.611 0.000 1.059 61 H CA 1.236 56.960 56.048 -0.540 0.000 1.363 61 H CB 0.289 29.877 29.762 -0.290 0.000 1.410 61 H HN 0.238 nan 8.280 nan 0.000 0.528 62 I N 1.058 121.172 120.570 -0.761 0.000 2.361 62 I HA -0.266 3.898 4.170 -0.009 0.000 0.251 62 I C 2.465 178.025 176.117 -0.929 0.000 1.133 62 I CA 0.755 61.511 61.300 -0.908 0.000 1.413 62 I CB -0.485 36.946 38.000 -0.947 0.000 1.073 62 I HN 0.238 nan 8.210 nan 0.000 0.424 63 L N 0.877 121.536 121.223 -0.940 0.000 2.056 63 L HA -0.126 4.208 4.340 -0.009 0.000 0.207 63 L C 2.947 179.336 176.870 -0.801 0.000 1.078 63 L CA 1.265 55.554 54.840 -0.918 0.000 0.749 63 L CB -0.798 40.676 42.059 -0.975 0.000 0.901 63 L HN 0.167 nan 8.230 nan 0.000 0.433 64 A N 0.096 122.580 122.820 -0.559 0.000 1.908 64 A HA -0.248 4.066 4.320 -0.009 0.000 0.218 64 A C 2.485 179.482 177.584 -0.978 0.000 1.181 64 A CA 1.774 53.452 52.037 -0.598 0.000 0.627 64 A CB -0.624 18.158 19.000 -0.364 0.000 0.818 64 A HN 0.318 nan 8.150 nan 0.000 0.445 65 R N -0.434 119.551 120.500 -0.859 0.000 2.083 65 R HA -0.141 4.193 4.340 -0.009 0.000 0.237 65 R C 2.062 177.984 176.300 -0.630 0.000 1.137 65 R CA 1.812 57.498 56.100 -0.690 0.000 0.951 65 R CB -0.490 29.363 30.300 -0.746 0.000 0.851 65 R HN 0.544 nan 8.270 nan 0.000 0.434 66 L N 0.188 121.021 121.223 -0.650 0.000 2.042 66 L HA -0.242 4.092 4.340 -0.009 0.000 0.210 66 L C 2.644 179.241 176.870 -0.455 0.000 1.076 66 L CA 1.189 55.729 54.840 -0.499 0.000 0.749 66 L CB -0.379 41.373 42.059 -0.511 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 M N -0.692 118.491 119.600 -0.695 0.000 2.213 67 M HA -0.149 4.325 4.480 -0.009 0.000 0.263 67 M C 1.411 177.502 176.300 -0.347 0.000 1.062 67 M CA 1.447 56.396 55.300 -0.585 0.000 1.105 67 M CB -1.147 30.833 32.600 -1.034 0.000 1.385 67 M HN 0.317 nan 8.290 nan 0.000 0.417 68 N N 0.002 118.384 118.700 -0.529 0.000 2.362 68 N HA 0.196 4.931 4.740 -0.009 0.000 0.204 68 N C 0.915 176.255 175.510 -0.284 0.000 1.166 68 N CA 0.385 53.175 53.050 -0.433 0.000 0.831 68 N CB 0.550 38.627 38.487 -0.683 0.000 1.008 68 N HN 0.292 nan 8.380 nan 0.000 0.472 69 A N -0.327 122.319 122.820 -0.291 0.000 2.312 69 A HA 0.156 4.471 4.320 -0.009 0.000 0.215 69 A C 0.080 177.362 177.584 -0.502 0.000 1.256 69 A CA 0.118 51.912 52.037 -0.404 0.000 0.966 69 A CB 0.419 19.102 19.000 -0.529 0.000 1.053 69 A HN 0.180 nan 8.150 nan 0.000 0.510 70 H N -0.507 118.586 119.070 0.040 0.000 2.759 70 H HA 0.243 4.793 4.556 -0.009 0.000 0.354 70 H C -2.269 173.023 175.328 -0.060 0.000 1.074 70 H CA -1.346 54.720 56.048 0.030 0.000 1.226 70 H CB 2.117 31.934 29.762 0.091 0.000 1.648 70 H HN 0.038 nan 8.280 nan 0.000 0.529 71 P HA -0.150 nan 4.420 nan 0.000 0.223 71 P C 1.084 178.263 177.300 -0.202 0.000 1.151 71 P CA 0.989 64.035 63.100 -0.091 0.000 0.787 71 P CB 0.422 32.065 31.700 -0.095 0.000 0.788 72 E N 0.258 120.246 120.200 -0.354 0.000 2.333 72 E HA -0.156 4.188 4.350 -0.009 0.000 0.198 72 E C 1.238 177.480 176.600 -0.597 0.000 1.007 72 E CA 0.883 56.961 56.400 -0.538 0.000 0.845 72 E CB -1.160 28.052 29.700 -0.813 0.000 0.766 72 E HN 0.346 nan 8.360 nan 0.000 0.507 73 F N 0.881 120.772 119.950 -0.098 0.000 2.797 73 F HA 0.250 4.769 4.527 -0.014 0.000 0.302 73 F C 1.716 177.476 175.800 -0.067 0.000 1.130 73 F CA 0.025 57.960 58.000 -0.108 0.000 1.387 73 F CB 0.307 39.207 39.000 -0.167 0.000 1.107 73 F HN -0.159 nan 8.300 nan 0.000 0.577 74 R N -0.081 120.441 120.500 0.036 0.000 2.662 74 R HA 0.310 4.644 4.340 -0.009 0.000 0.396 74 R C -0.075 176.211 176.300 -0.024 0.000 1.096 74 R CA -0.123 56.040 56.100 0.105 0.000 1.081 74 R CB 0.358 30.717 30.300 0.097 0.000 1.382 74 R HN 0.218 nan 8.270 nan 0.000 0.580 75 M N 0.853 120.422 119.600 -0.052 0.000 2.288 75 M HA 0.538 5.013 4.480 -0.009 0.000 0.334 75 M C -0.005 176.333 176.300 0.064 0.000 1.150 75 M CA -0.237 54.992 55.300 -0.118 0.000 1.118 75 M CB 1.719 34.218 32.600 -0.168 0.000 1.501 75 M HN 0.110 nan 8.290 nan 0.000 0.462 76 A N 2.627 125.421 122.820 -0.043 0.000 2.612 76 A HA 0.778 5.092 4.320 -0.009 0.000 0.293 76 A C -1.325 176.225 177.584 -0.057 0.000 1.075 76 A CA -0.869 51.153 52.037 -0.024 0.000 0.680 76 A CB 1.711 20.590 19.000 -0.203 0.000 1.279 76 A HN 0.705 nan 8.150 nan 0.000 0.411 77 M N 1.823 121.369 119.600 -0.090 0.000 2.157 77 M HA 0.420 4.895 4.480 -0.009 0.000 0.354 77 M C -0.229 175.997 176.300 -0.123 0.000 1.170 77 M CA 0.078 55.341 55.300 -0.061 0.000 1.060 77 M CB 0.636 33.212 32.600 -0.039 0.000 1.615 77 M HN 0.641 nan 8.290 nan 0.000 0.460 78 K N 3.222 123.512 120.400 -0.184 0.000 2.502 78 K HA 0.194 4.508 4.320 -0.009 0.000 0.254 78 K C -0.998 175.516 176.600 -0.142 0.000 0.947 78 K CA -0.239 55.928 56.287 -0.200 0.000 0.834 78 K CB 0.984 33.229 32.500 -0.425 0.000 1.112 78 K HN 0.663 nan 8.250 nan 0.000 0.427 79 D N 3.405 123.764 120.400 -0.069 0.000 2.697 79 D HA -0.210 4.424 4.640 -0.009 0.000 0.235 79 D C 0.722 177.005 176.300 -0.030 0.000 1.167 79 D CA 1.707 55.685 54.000 -0.036 0.000 0.656 79 D CB -1.106 39.675 40.800 -0.031 0.000 1.025 79 D HN 1.104 nan 8.370 nan 0.000 0.419 80 G N -0.754 108.036 108.800 -0.018 0.000 2.205 80 G HA2 -0.320 3.634 3.960 -0.009 0.000 0.261 80 G HA3 -0.320 3.634 3.960 -0.009 0.000 0.261 80 G C 0.035 174.942 174.900 0.013 0.000 0.980 80 G CA 0.563 45.668 45.100 0.008 0.000 0.632 80 G HN 0.482 nan 8.290 nan 0.000 0.533 81 E N -0.309 119.869 120.200 -0.036 0.000 2.207 81 E HA 0.556 4.900 4.350 -0.009 0.000 0.270 81 E C -0.345 176.195 176.600 -0.100 0.000 0.927 81 E CA -1.148 55.215 56.400 -0.060 0.000 0.799 81 E CB 2.302 31.946 29.700 -0.093 0.000 1.172 81 E HN 0.215 nan 8.360 nan 0.000 0.404 82 L N 2.589 123.736 121.223 -0.127 0.000 2.418 82 L HA 0.148 4.482 4.340 -0.009 0.000 0.274 82 L C -0.781 175.903 176.870 -0.311 0.000 1.135 82 L CA 0.157 54.866 54.840 -0.219 0.000 0.870 82 L CB 0.555 42.349 42.059 -0.443 0.000 1.154 82 L HN 0.260 nan 8.230 nan 0.000 0.462 83 V N 6.057 125.754 119.914 -0.361 0.000 3.102 83 V HA 0.536 4.650 4.120 -0.009 0.000 0.312 83 V C -0.378 175.429 176.094 -0.480 0.000 1.135 83 V CA -0.698 61.348 62.300 -0.423 0.000 1.022 83 V CB 2.411 33.843 31.823 -0.653 0.000 1.056 83 V HN 0.593 nan 8.190 nan 0.000 0.436 84 I N 1.337 121.687 120.570 -0.367 0.000 2.447 84 I HA 0.343 4.507 4.170 -0.009 0.000 0.287 84 I C -0.945 175.073 176.117 -0.165 0.000 1.023 84 I CA -0.211 60.907 61.300 -0.304 0.000 1.083 84 I CB 1.657 39.533 38.000 -0.207 0.000 1.245 84 I HN 0.595 nan 8.210 nan 0.000 0.434 85 W N 5.222 126.533 121.300 0.018 0.000 2.190 85 W HA 0.122 4.774 4.660 -0.013 0.000 0.330 85 W C 1.179 177.698 176.519 -0.000 0.000 1.299 85 W CA -0.626 56.743 57.345 0.041 0.000 1.215 85 W CB 0.532 29.997 29.460 0.008 0.000 1.147 85 W HN 0.515 nan 8.180 nan 0.000 0.563 86 D N 0.920 121.493 120.400 0.289 0.000 2.182 86 D HA -0.094 4.540 4.640 -0.009 0.000 0.201 86 D C 0.364 176.714 176.300 0.083 0.000 0.986 86 D CA 1.260 55.340 54.000 0.133 0.000 0.847 86 D CB 0.142 41.004 40.800 0.103 0.000 0.942 86 D HN 0.091 nan 8.370 nan 0.000 0.467 87 S N -1.330 114.417 115.700 0.078 0.000 2.618 87 S HA 0.584 5.049 4.470 -0.009 0.000 0.277 87 S C -0.676 173.816 174.600 -0.180 0.000 1.138 87 S CA -0.944 57.204 58.200 -0.086 0.000 0.844 87 S CB 2.747 65.861 63.200 -0.142 0.000 1.127 87 S HN -0.012 nan 8.310 nan 0.000 0.474 88 V N 0.137 119.849 119.914 -0.336 0.000 2.769 88 V HA 0.682 4.796 4.120 -0.009 0.000 0.312 88 V C -1.117 174.693 176.094 -0.474 0.000 1.061 88 V CA -0.761 61.349 62.300 -0.316 0.000 0.931 88 V CB 1.628 33.438 31.823 -0.023 0.000 1.010 88 V HN 0.914 nan 8.190 nan 0.000 0.433 89 H N 2.720 121.790 119.070 -0.001 0.000 2.472 89 H HA 0.522 5.072 4.556 -0.010 0.000 0.338 89 H C -2.661 172.672 175.328 0.009 0.000 1.133 89 H CA -1.980 54.119 56.048 0.084 0.000 1.216 89 H CB 2.443 32.231 29.762 0.043 0.000 1.497 89 H HN 0.513 nan 8.280 nan 0.000 0.500 90 P HA 0.011 nan 4.420 nan 0.000 0.276 90 P C -0.231 177.091 177.300 0.036 0.000 1.235 90 P CA -0.149 62.753 63.100 -0.330 0.000 0.772 90 P CB 0.536 32.131 31.700 -0.176 0.000 0.871 91 C N 6.981 126.151 119.300 -0.216 0.000 2.291 91 C HA 0.619 5.074 4.460 -0.009 0.000 0.322 91 C C -0.647 174.377 174.990 0.056 0.000 1.205 91 C CA -0.534 58.454 59.018 -0.051 0.000 1.495 91 C CB -1.729 25.906 27.740 -0.176 0.000 2.127 91 C HN 0.601 nan 8.230 nan 0.000 0.452 92 Y N 2.856 123.268 120.300 0.185 0.000 2.509 92 Y HA 0.770 5.314 4.550 -0.010 0.000 0.341 92 Y C 0.345 176.444 175.900 0.331 0.000 1.038 92 Y CA -1.029 57.205 58.100 0.222 0.000 1.089 92 Y CB 0.229 38.748 38.460 0.098 0.000 1.241 92 Y HN 0.573 nan 8.280 nan 0.000 0.468 93 T N -0.162 114.713 114.554 0.535 0.000 2.910 93 T HA 0.622 4.966 4.350 -0.009 0.000 0.293 93 T C -0.575 174.456 174.700 0.552 0.000 1.015 93 T CA -0.608 61.764 62.100 0.453 0.000 1.094 93 T CB 1.136 70.179 68.868 0.291 0.000 0.968 93 T HN 0.631 nan 8.240 nan 0.000 0.521 94 V N 3.088 123.242 119.914 0.400 0.000 2.531 94 V HA 0.459 4.573 4.120 -0.009 0.000 0.301 94 V C -0.763 175.426 176.094 0.159 0.000 1.034 94 V CA -1.046 61.432 62.300 0.296 0.000 0.865 94 V CB 1.466 33.405 31.823 0.193 0.000 0.995 94 V HN 0.911 nan 8.190 nan 0.000 0.424 95 F N 4.792 124.747 119.950 0.007 0.000 2.420 95 F HA 0.500 5.021 4.527 -0.009 0.000 0.352 95 F C 0.434 176.157 175.800 -0.128 0.000 1.108 95 F CA -0.510 57.497 58.000 0.012 0.000 1.162 95 F CB 0.507 39.610 39.000 0.172 0.000 1.118 95 F HN 0.512 nan 8.300 nan 0.000 0.510 96 H N 6.315 125.117 119.070 -0.446 0.000 2.690 96 H HA 0.135 4.685 4.556 -0.010 0.000 0.289 96 H C 0.977 175.835 175.328 -0.784 0.000 1.089 96 H CA -0.073 55.717 56.048 -0.430 0.000 1.299 96 H CB 0.803 30.429 29.762 -0.227 0.000 1.405 96 H HN 0.770 nan 8.280 nan 0.000 0.463 97 E N 1.700 121.652 120.200 -0.414 0.000 2.209 97 E HA -0.175 4.169 4.350 -0.009 0.000 0.196 97 E C 1.385 177.911 176.600 -0.124 0.000 0.993 97 E CA 0.973 57.230 56.400 -0.239 0.000 0.819 97 E CB 0.377 30.096 29.700 0.032 0.000 0.745 97 E HN 0.610 nan 8.360 nan 0.000 0.477 98 Q N -0.701 119.044 119.800 -0.093 0.000 2.089 98 Q HA -0.062 4.272 4.340 -0.009 0.000 0.195 98 Q C 2.190 178.161 176.000 -0.047 0.000 0.963 98 Q CA 1.682 57.459 55.803 -0.043 0.000 0.834 98 Q CB 0.250 28.968 28.738 -0.035 0.000 0.906 98 Q HN 0.346 nan 8.270 nan 0.000 0.452 99 T N -2.865 111.648 114.554 -0.069 0.000 3.086 99 T HA 0.130 4.474 4.350 -0.009 0.000 0.250 99 T C 0.210 174.893 174.700 -0.028 0.000 1.074 99 T CA 0.103 62.176 62.100 -0.045 0.000 0.988 99 T CB 0.200 69.036 68.868 -0.052 0.000 0.988 99 T HN 0.279 nan 8.240 nan 0.000 0.530 100 E N 1.312 121.455 120.200 -0.095 0.000 2.586 100 E HA -0.179 4.166 4.350 -0.009 0.000 0.259 100 E C -0.009 176.710 176.600 0.198 0.000 1.107 100 E CA 0.761 57.189 56.400 0.046 0.000 0.754 100 E CB -1.856 27.928 29.700 0.139 0.000 1.335 100 E HN 0.901 nan 8.360 nan 0.000 0.411 101 T N -2.428 112.193 114.554 0.111 0.000 2.883 101 T HA 0.786 5.130 4.350 -0.009 0.000 0.284 101 T C -0.223 174.690 174.700 0.356 0.000 1.041 101 T CA -0.789 61.444 62.100 0.223 0.000 1.007 101 T CB 1.618 70.537 68.868 0.084 0.000 1.220 101 T HN 0.263 nan 8.240 nan 0.000 0.552 102 F N -1.258 118.847 119.950 0.260 0.000 2.620 102 F HA 0.909 5.429 4.527 -0.011 0.000 0.320 102 F C -0.798 175.133 175.800 0.219 0.000 1.069 102 F CA -1.036 57.093 58.000 0.215 0.000 0.953 102 F CB 1.531 40.708 39.000 0.295 0.000 1.322 102 F HN 0.673 nan 8.300 nan 0.000 0.479 103 S N -0.091 115.765 115.700 0.260 0.000 2.632 103 S HA 0.737 5.201 4.470 -0.009 0.000 0.289 103 S C -1.398 173.364 174.600 0.271 0.000 1.115 103 S CA -0.919 57.390 58.200 0.181 0.000 0.889 103 S CB 1.872 65.223 63.200 0.252 0.000 1.116 103 S HN 0.691 nan 8.310 nan 0.000 0.486 104 S N 1.370 117.094 115.700 0.039 0.000 2.478 104 S HA 0.639 5.103 4.470 -0.009 0.000 0.312 104 S C -0.947 173.651 174.600 -0.004 0.000 1.094 104 S CA -0.624 57.599 58.200 0.037 0.000 1.081 104 S CB 0.444 63.657 63.200 0.023 0.000 1.007 104 S HN 0.454 nan 8.310 nan 0.000 0.475 105 L N 3.404 124.477 121.223 -0.251 0.000 2.333 105 L HA 0.715 5.049 4.340 -0.009 0.000 0.269 105 L C -0.683 175.875 176.870 -0.519 0.000 1.010 105 L CA -0.873 53.718 54.840 -0.415 0.000 0.818 105 L CB 1.495 43.208 42.059 -0.576 0.000 1.306 105 L HN 0.717 nan 8.230 nan 0.000 0.430 106 W N 0.942 122.059 121.300 -0.305 0.000 2.706 106 W HA 0.768 5.422 4.660 -0.010 0.000 0.346 106 W C -1.263 175.278 176.519 0.037 0.000 1.071 106 W CA -0.899 56.356 57.345 -0.150 0.000 1.206 106 W CB 1.305 30.719 29.460 -0.076 0.000 1.413 106 W HN 0.324 nan 8.180 nan 0.000 0.542 107 S N 1.033 117.105 115.700 0.620 0.000 2.526 107 S HA 0.159 4.623 4.470 -0.009 0.000 0.293 107 S C -0.709 174.322 174.600 0.717 0.000 1.092 107 S CA -0.703 57.786 58.200 0.482 0.000 0.980 107 S CB 2.208 65.670 63.200 0.437 0.000 1.048 107 S HN 0.487 nan 8.310 nan 0.000 0.483 108 E N 1.960 122.486 120.200 0.543 0.000 2.417 108 E HA 0.005 4.349 4.350 -0.009 0.000 0.261 108 E C -1.127 175.864 176.600 0.652 0.000 1.000 108 E CA -0.061 56.644 56.400 0.509 0.000 0.919 108 E CB 0.361 30.244 29.700 0.305 0.000 0.955 108 E HN 0.589 nan 8.360 nan 0.000 0.455 109 Y N 5.691 126.342 120.300 0.585 0.000 2.346 109 Y HA 0.156 4.701 4.550 -0.008 0.000 0.330 109 Y C -0.624 175.111 175.900 -0.274 0.000 1.178 109 Y CA 0.071 58.288 58.100 0.196 0.000 1.331 109 Y CB 0.617 39.028 38.460 -0.082 0.000 1.253 109 Y HN 0.502 nan 8.280 nan 0.000 0.529 110 H N 4.031 122.645 119.070 -0.759 0.000 2.961 110 H HA 0.132 4.682 4.556 -0.009 0.000 0.371 110 H C 0.006 174.780 175.328 -0.922 0.000 1.190 110 H CA -0.682 54.942 56.048 -0.706 0.000 1.138 110 H CB 1.873 31.548 29.762 -0.145 0.000 1.816 110 H HN 0.669 nan 8.280 nan 0.000 0.551 111 D N 0.304 120.456 120.400 -0.412 0.000 2.106 111 D HA -0.155 4.479 4.640 -0.009 0.000 0.191 111 D C 0.483 176.873 176.300 0.149 0.000 0.997 111 D CA 1.424 55.385 54.000 -0.065 0.000 0.834 111 D CB 0.003 40.838 40.800 0.057 0.000 0.956 111 D HN 0.455 nan 8.370 nan 0.000 0.448 112 D N -0.316 120.147 120.400 0.105 0.000 2.389 112 D HA -0.124 4.510 4.640 -0.009 0.000 0.263 112 D C 0.848 177.153 176.300 0.008 0.000 1.255 112 D CA -0.112 53.950 54.000 0.104 0.000 0.914 112 D CB 0.106 40.940 40.800 0.057 0.000 1.116 112 D HN -0.012 nan 8.370 nan 0.000 0.502 113 F N 4.973 124.803 119.950 -0.199 0.000 2.250 113 F HA -0.120 4.401 4.527 -0.010 0.000 0.301 113 F C 1.961 177.621 175.800 -0.233 0.000 1.077 113 F CA 1.080 58.725 58.000 -0.592 0.000 1.348 113 F CB 0.123 38.832 39.000 -0.484 0.000 1.040 113 F HN 0.308 nan 8.300 nan 0.000 0.509 114 R N -0.093 120.236 120.500 -0.285 0.000 2.092 114 R HA -0.128 4.206 4.340 -0.009 0.000 0.231 114 R C 2.255 178.391 176.300 -0.274 0.000 1.119 114 R CA 1.367 57.263 56.100 -0.340 0.000 0.970 114 R CB -0.466 29.797 30.300 -0.061 0.000 0.864 114 R HN 0.242 nan 8.270 nan 0.000 0.440 115 Q N -1.005 118.726 119.800 -0.114 0.000 2.123 115 Q HA -0.059 4.276 4.340 -0.009 0.000 0.199 115 Q C 1.566 177.564 176.000 -0.002 0.000 0.966 115 Q CA 1.350 57.131 55.803 -0.037 0.000 0.845 115 Q CB -0.218 28.467 28.738 -0.088 0.000 0.907 115 Q HN 0.328 nan 8.270 nan 0.000 0.439 116 F N -0.112 119.732 119.950 -0.176 0.000 2.146 116 F HA -0.135 4.386 4.527 -0.010 0.000 0.298 116 F C 1.742 177.435 175.800 -0.178 0.000 1.096 116 F CA 1.000 58.958 58.000 -0.070 0.000 1.275 116 F CB -0.234 38.751 39.000 -0.025 0.000 1.008 116 F HN 0.148 nan 8.300 nan 0.000 0.480 117 L N -0.235 120.645 121.223 -0.573 0.000 2.131 117 L HA -0.244 4.090 4.340 -0.009 0.000 0.210 117 L C 2.382 179.026 176.870 -0.378 0.000 1.092 117 L CA 1.758 56.203 54.840 -0.660 0.000 0.759 117 L CB -0.943 40.502 42.059 -1.023 0.000 0.903 117 L HN 0.254 nan 8.230 nan 0.000 0.435 118 H N -0.272 118.659 119.070 -0.232 0.000 2.389 118 H HA -0.081 4.469 4.556 -0.009 0.000 0.299 118 H C 2.346 177.603 175.328 -0.119 0.000 1.081 118 H CA 1.620 57.587 56.048 -0.135 0.000 1.345 118 H CB 0.107 29.802 29.762 -0.111 0.000 1.393 118 H HN 0.406 nan 8.280 nan 0.000 0.520 119 I N -0.142 120.405 120.570 -0.038 0.000 2.286 119 I HA -0.268 3.896 4.170 -0.009 0.000 0.245 119 I C 2.471 178.510 176.117 -0.130 0.000 1.104 119 I CA 0.789 62.059 61.300 -0.051 0.000 1.397 119 I CB -0.292 37.718 38.000 0.016 0.000 1.072 119 I HN 0.100 nan 8.210 nan 0.000 0.417 120 Y N 1.434 121.465 120.300 -0.449 0.000 2.128 120 Y HA -0.344 4.199 4.550 -0.011 0.000 0.284 120 Y C 2.787 178.596 175.900 -0.152 0.000 1.154 120 Y CA 1.981 59.833 58.100 -0.414 0.000 1.149 120 Y CB -0.315 37.712 38.460 -0.722 0.000 0.976 120 Y HN 0.243 nan 8.280 nan 0.000 0.505 121 S N -0.833 114.831 115.700 -0.061 0.000 2.436 121 S HA -0.173 4.291 4.470 -0.009 0.000 0.228 121 S C 1.957 176.514 174.600 -0.072 0.000 1.014 121 S CA 0.923 59.106 58.200 -0.029 0.000 0.950 121 S CB -0.480 62.780 63.200 0.100 0.000 0.784 121 S HN 0.648 nan 8.310 nan 0.000 0.504 122 Q N 1.620 121.390 119.800 -0.051 0.000 2.046 122 Q HA -0.117 4.217 4.340 -0.009 0.000 0.200 122 Q C 1.601 177.574 176.000 -0.045 0.000 0.975 122 Q CA 2.049 57.830 55.803 -0.037 0.000 0.836 122 Q CB -0.494 28.233 28.738 -0.019 0.000 0.896 122 Q HN 0.496 nan 8.270 nan 0.000 0.428 123 D N -0.594 119.765 120.400 -0.068 0.000 2.116 123 D HA -0.165 4.469 4.640 -0.009 0.000 0.193 123 D C 1.929 178.246 176.300 0.029 0.000 0.998 123 D CA 1.636 55.636 54.000 -0.000 0.000 0.836 123 D CB -0.192 40.559 40.800 -0.082 0.000 0.951 123 D HN 0.187 nan 8.370 nan 0.000 0.449 124 V N 1.621 121.459 119.914 -0.128 0.000 2.255 124 V HA -0.277 3.837 4.120 -0.009 0.000 0.247 124 V C 2.604 178.699 176.094 0.003 0.000 1.051 124 V CA 1.954 64.211 62.300 -0.070 0.000 1.018 124 V CB -0.867 30.817 31.823 -0.232 0.000 0.641 124 V HN 0.194 nan 8.190 nan 0.000 0.445 125 A N -1.037 121.768 122.820 -0.024 0.000 1.917 125 A HA -0.289 4.025 4.320 -0.009 0.000 0.219 125 A C 2.281 179.834 177.584 -0.052 0.000 1.182 125 A CA 2.527 54.553 52.037 -0.019 0.000 0.633 125 A CB -1.056 17.931 19.000 -0.022 0.000 0.819 125 A HN 0.633 nan 8.150 nan 0.000 0.448 126 C N -3.227 116.017 119.300 -0.093 0.000 2.485 126 C HA 0.155 4.609 4.460 -0.009 0.000 0.278 126 C C 2.001 176.762 174.990 -0.381 0.000 1.356 126 C CA 0.516 59.370 59.018 -0.272 0.000 1.747 126 C CB -1.310 26.164 27.740 -0.445 0.000 2.001 126 C HN 0.701 nan 8.230 nan 0.000 0.501 127 Y N 0.324 120.600 120.300 -0.041 0.000 2.445 127 Y HA 0.265 4.810 4.550 -0.008 0.000 0.247 127 Y C 2.383 178.306 175.900 0.039 0.000 1.129 127 Y CA 0.435 58.523 58.100 -0.020 0.000 1.251 127 Y CB -0.699 37.728 38.460 -0.056 0.000 1.176 127 Y HN 0.246 nan 8.280 nan 0.000 0.522 128 G N 0.344 109.253 108.800 0.183 0.000 2.549 128 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.222 128 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.222 128 G C 1.318 176.377 174.900 0.265 0.000 1.100 128 G CA 1.202 46.424 45.100 0.204 0.000 0.739 128 G HN 0.241 nan 8.290 nan 0.000 0.577 129 E N -0.267 120.022 120.200 0.148 0.000 2.630 129 E HA 0.062 4.407 4.350 -0.009 0.000 0.218 129 E C -0.076 176.501 176.600 -0.038 0.000 0.977 129 E CA -0.399 56.035 56.400 0.056 0.000 1.038 129 E CB 0.214 29.923 29.700 0.016 0.000 1.051 129 E HN 0.279 nan 8.360 nan 0.000 0.487 130 N N 1.508 120.235 118.700 0.045 0.000 2.422 130 N HA 0.117 4.852 4.740 -0.009 0.000 0.264 130 N C 0.509 175.985 175.510 -0.056 0.000 1.063 130 N CA -0.048 53.012 53.050 0.017 0.000 0.959 130 N CB 0.892 39.467 38.487 0.146 0.000 1.087 130 N HN 0.033 nan 8.380 nan 0.000 0.483 131 L N 2.009 123.143 121.223 -0.149 0.000 2.592 131 L HA 0.290 4.624 4.340 -0.009 0.000 0.227 131 L C 1.093 177.931 176.870 -0.053 0.000 1.127 131 L CA -0.302 54.388 54.840 -0.250 0.000 0.884 131 L CB -0.312 41.587 42.059 -0.266 0.000 1.065 131 L HN 0.506 nan 8.230 nan 0.000 0.457 132 A N -0.650 122.186 122.820 0.026 0.000 2.561 132 A HA -0.149 4.166 4.320 -0.009 0.000 0.234 132 A C 0.944 178.589 177.584 0.101 0.000 1.055 132 A CA 0.054 52.139 52.037 0.081 0.000 0.756 132 A CB -0.022 19.052 19.000 0.123 0.000 0.986 132 A HN 0.285 nan 8.150 nan 0.000 0.505 133 Y N 1.795 122.043 120.300 -0.087 0.000 2.069 133 Y HA -0.193 4.349 4.550 -0.013 0.000 0.278 133 Y C 0.344 176.029 175.900 -0.358 0.000 1.175 133 Y CA 1.818 59.752 58.100 -0.276 0.000 1.134 133 Y CB -0.315 38.005 38.460 -0.234 0.000 0.965 133 Y HN 0.518 nan 8.280 nan 0.000 0.498 134 F N 0.172 120.171 119.950 0.082 0.000 2.564 134 F HA 0.310 4.829 4.527 -0.013 0.000 0.368 134 F C -1.714 174.109 175.800 0.038 0.000 1.127 134 F CA -2.030 55.993 58.000 0.039 0.000 1.170 134 F CB 1.224 40.280 39.000 0.094 0.000 1.397 134 F HN -0.139 nan 8.300 nan 0.000 0.493 135 P HA -0.186 nan 4.420 nan 0.000 0.216 135 P C 1.155 178.406 177.300 -0.082 0.000 1.150 135 P CA 1.425 64.578 63.100 0.087 0.000 0.843 135 P CB 0.261 32.038 31.700 0.129 0.000 0.787 136 K N -0.982 119.251 120.400 -0.279 0.000 2.410 136 K HA 0.284 4.598 4.320 -0.009 0.000 0.200 136 K C 0.704 177.276 176.600 -0.046 0.000 1.023 136 K CA 0.167 56.189 56.287 -0.443 0.000 1.149 136 K CB -0.169 31.799 32.500 -0.888 0.000 0.859 136 K HN 0.123 nan 8.250 nan 0.000 0.514 137 G N 1.037 109.895 108.800 0.097 0.000 2.796 137 G HA2 -0.292 3.662 3.960 -0.009 0.000 0.226 137 G HA3 -0.292 3.662 3.960 -0.009 0.000 0.226 137 G C -0.466 174.529 174.900 0.159 0.000 1.381 137 G CA -0.153 45.008 45.100 0.101 0.000 0.867 137 G HN 0.298 nan 8.290 nan 0.000 0.552 138 F N -0.905 118.925 119.950 -0.201 0.000 2.577 138 F HA 0.871 5.396 4.527 -0.003 0.000 0.318 138 F C 0.351 175.948 175.800 -0.339 0.000 1.065 138 F CA -1.301 56.475 58.000 -0.373 0.000 0.929 138 F CB 1.245 39.684 39.000 -0.936 0.000 1.237 138 F HN 0.841 nan 8.300 nan 0.000 0.468 139 I N -0.671 119.641 120.570 -0.431 0.000 3.133 139 I HA 0.509 4.673 4.170 -0.009 0.000 0.311 139 I C 0.708 176.639 176.117 -0.310 0.000 1.072 139 I CA -0.925 60.059 61.300 -0.528 0.000 1.015 139 I CB 2.165 39.657 38.000 -0.848 0.000 1.233 139 I HN 0.914 nan 8.210 nan 0.000 0.473 140 E N 1.502 121.480 120.200 -0.369 0.000 2.435 140 E HA -0.071 4.273 4.350 -0.009 0.000 0.195 140 E C -0.303 176.012 176.600 -0.475 0.000 1.029 140 E CA 0.220 56.458 56.400 -0.270 0.000 0.865 140 E CB -0.273 29.290 29.700 -0.229 0.000 0.833 140 E HN 0.780 nan 8.360 nan 0.000 0.510 141 N N 1.522 119.763 118.700 -0.765 0.000 2.990 141 N HA 0.265 4.999 4.740 -0.009 0.000 0.288 141 N C -0.944 174.350 175.510 -0.360 0.000 1.624 141 N CA -0.263 52.253 53.050 -0.891 0.000 0.961 141 N CB 0.406 38.080 38.487 -1.355 0.000 1.259 141 N HN 0.046 nan 8.380 nan 0.000 0.489 142 M N 0.461 119.922 119.600 -0.232 0.000 2.727 142 M HA 0.629 5.103 4.480 -0.009 0.000 0.300 142 M C -0.838 175.384 176.300 -0.131 0.000 1.246 142 M CA -1.141 54.028 55.300 -0.220 0.000 0.835 142 M CB 2.160 34.494 32.600 -0.443 0.000 1.755 142 M HN 0.245 nan 8.290 nan 0.000 0.473 143 F N -1.080 118.682 119.950 -0.314 0.000 2.611 143 F HA 0.880 5.399 4.527 -0.013 0.000 0.324 143 F C -1.707 173.898 175.800 -0.325 0.000 1.061 143 F CA -1.275 56.580 58.000 -0.243 0.000 0.954 143 F CB 1.013 40.008 39.000 -0.008 0.000 1.301 143 F HN 0.299 nan 8.300 nan 0.000 0.482 144 F N 1.481 121.543 119.950 0.186 0.000 2.421 144 F HA 0.688 5.215 4.527 -0.001 0.000 0.337 144 F C -0.366 175.547 175.800 0.189 0.000 1.105 144 F CA -1.071 57.008 58.000 0.132 0.000 1.049 144 F CB 1.891 41.032 39.000 0.235 0.000 1.139 144 F HN 0.315 nan 8.300 nan 0.000 0.479 145 V N 1.773 121.868 119.914 0.301 0.000 2.638 145 V HA 0.647 4.761 4.120 -0.009 0.000 0.306 145 V C -0.678 175.643 176.094 0.378 0.000 1.052 145 V CA -0.816 61.695 62.300 0.353 0.000 0.885 145 V CB 1.900 33.858 31.823 0.224 0.000 0.999 145 V HN 0.824 nan 8.190 nan 0.000 0.424 146 S N 3.023 118.917 115.700 0.323 0.000 2.542 146 S HA 0.922 5.386 4.470 -0.009 0.000 0.293 146 S C -0.504 174.213 174.600 0.195 0.000 1.089 146 S CA -0.362 57.980 58.200 0.238 0.000 0.961 146 S CB 2.134 65.369 63.200 0.058 0.000 1.062 146 S HN 1.444 nan 8.310 nan 0.000 0.483 147 A N 1.916 124.805 122.820 0.114 0.000 2.292 147 A HA 0.626 4.941 4.320 -0.009 0.000 0.319 147 A C -0.047 177.393 177.584 -0.240 0.000 1.206 147 A CA -0.825 51.153 52.037 -0.098 0.000 0.835 147 A CB 0.133 18.878 19.000 -0.426 0.000 1.164 147 A HN 0.978 nan 8.150 nan 0.000 0.505 148 N N 4.104 122.662 118.700 -0.237 0.000 2.804 148 N HA 0.255 4.989 4.740 -0.009 0.000 0.251 148 N C -2.087 173.160 175.510 -0.438 0.000 1.250 148 N CA -1.754 51.156 53.050 -0.234 0.000 0.820 148 N CB 1.474 39.974 38.487 0.022 0.000 1.156 148 N HN 0.347 nan 8.380 nan 0.000 0.512 149 P HA -0.063 nan 4.420 nan 0.000 0.234 149 P C 0.621 177.487 177.300 -0.722 0.000 1.167 149 P CA 0.609 63.168 63.100 -0.902 0.000 0.763 149 P CB 0.029 31.083 31.700 -1.076 0.000 0.835 150 W N 0.072 121.302 121.300 -0.117 0.000 2.658 150 W HA 0.158 4.810 4.660 -0.013 0.000 0.263 150 W C 0.206 176.697 176.519 -0.048 0.000 1.274 150 W CA 0.285 57.577 57.345 -0.089 0.000 1.343 150 W CB 0.005 29.412 29.460 -0.089 0.000 1.106 150 W HN -0.270 nan 8.180 nan 0.000 0.615 151 V N 0.823 120.830 119.914 0.154 0.000 2.524 151 V HA 0.171 4.286 4.120 -0.009 0.000 0.297 151 V C 0.115 176.261 176.094 0.086 0.000 1.035 151 V CA -0.743 61.657 62.300 0.167 0.000 0.867 151 V CB 1.529 33.535 31.823 0.304 0.000 1.004 151 V HN -0.208 nan 8.190 nan 0.000 0.426 152 S N 5.970 121.664 115.700 -0.010 0.000 3.919 152 S HA 0.319 4.784 4.470 -0.009 0.000 0.245 152 S C -0.032 174.518 174.600 -0.083 0.000 1.344 152 S CA -0.378 57.754 58.200 -0.114 0.000 0.896 152 S CB -0.895 62.174 63.200 -0.219 0.000 1.557 152 S HN 0.610 nan 8.310 nan 0.000 0.468 153 F N 0.070 120.056 119.950 0.061 0.000 2.471 153 F HA 0.391 4.919 4.527 0.001 0.000 0.353 153 F C 1.318 177.171 175.800 0.087 0.000 1.113 153 F CA -0.629 57.422 58.000 0.085 0.000 1.262 153 F CB 0.162 39.258 39.000 0.159 0.000 1.146 153 F HN 0.110 nan 8.300 nan 0.000 0.578 154 T N 0.665 115.406 114.554 0.311 0.000 3.051 154 T HA 0.098 4.442 4.350 -0.009 0.000 0.255 154 T C 0.142 175.039 174.700 0.330 0.000 1.085 154 T CA 0.915 63.158 62.100 0.239 0.000 1.109 154 T CB -0.227 68.717 68.868 0.126 0.000 0.921 154 T HN 0.690 nan 8.240 nan 0.000 0.488 155 S N 0.017 115.954 115.700 0.396 0.000 2.546 155 S HA 0.645 5.110 4.470 -0.009 0.000 0.272 155 S C -2.003 172.638 174.600 0.068 0.000 1.140 155 S CA -0.739 57.614 58.200 0.256 0.000 0.920 155 S CB 1.056 64.312 63.200 0.094 0.000 1.083 155 S HN 0.225 nan 8.310 nan 0.000 0.476 156 F N 3.669 123.478 119.950 -0.234 0.000 2.536 156 F HA 0.609 5.140 4.527 0.007 0.000 0.322 156 F C -1.071 174.613 175.800 -0.193 0.000 1.144 156 F CA -0.434 57.266 58.000 -0.501 0.000 0.924 156 F CB 1.513 39.796 39.000 -1.196 0.000 1.181 156 F HN 0.669 nan 8.300 nan 0.000 0.438 157 D N 5.843 125.774 120.400 -0.781 0.000 2.787 157 D HA 0.412 5.046 4.640 -0.009 0.000 0.246 157 D C -2.076 173.966 176.300 -0.430 0.000 1.150 157 D CA -0.519 53.257 54.000 -0.374 0.000 0.864 157 D CB 1.821 42.499 40.800 -0.203 0.000 1.481 157 D HN 0.518 nan 8.370 nan 0.000 0.509 158 L N 4.135 125.262 121.223 -0.160 0.000 2.275 158 L HA 0.507 4.842 4.340 -0.009 0.000 0.288 158 L C -1.007 175.838 176.870 -0.042 0.000 1.046 158 L CA -0.238 54.561 54.840 -0.068 0.000 0.805 158 L CB 1.129 43.247 42.059 0.097 0.000 1.193 158 L HN 0.600 nan 8.230 nan 0.000 0.426 159 N N 4.679 123.345 118.700 -0.056 0.000 2.696 159 N HA 0.250 4.984 4.740 -0.009 0.000 0.246 159 N C -1.566 173.922 175.510 -0.037 0.000 1.057 159 N CA -0.464 52.563 53.050 -0.039 0.000 0.867 159 N CB 1.297 39.753 38.487 -0.052 0.000 1.141 159 N HN 0.488 nan 8.380 nan 0.000 0.517 160 V N 3.077 122.974 119.914 -0.030 0.000 2.498 160 V HA 0.288 4.402 4.120 -0.009 0.000 0.279 160 V C 1.343 177.399 176.094 -0.064 0.000 1.048 160 V CA 0.070 62.320 62.300 -0.083 0.000 0.967 160 V CB 1.201 32.950 31.823 -0.125 0.000 0.988 160 V HN 0.820 nan 8.190 nan 0.000 0.473 161 A N 5.149 127.927 122.820 -0.070 0.000 1.969 161 A HA -0.018 4.297 4.320 -0.009 0.000 0.218 161 A C 1.157 178.719 177.584 -0.036 0.000 1.169 161 A CA 1.150 53.160 52.037 -0.045 0.000 0.635 161 A CB -0.157 18.817 19.000 -0.043 0.000 0.810 161 A HN 0.705 nan 8.150 nan 0.000 0.445 162 N N -0.088 118.577 118.700 -0.059 0.000 2.573 162 N HA 0.339 5.074 4.740 -0.009 0.000 0.262 162 N C 0.333 175.830 175.510 -0.022 0.000 1.029 162 N CA -0.289 52.741 53.050 -0.032 0.000 0.882 162 N CB 1.262 39.728 38.487 -0.034 0.000 1.204 162 N HN 0.432 nan 8.380 nan 0.000 0.519 163 M N -0.292 119.348 119.600 0.066 0.000 2.495 163 M HA 0.320 4.795 4.480 -0.009 0.000 0.237 163 M C -0.627 175.854 176.300 0.302 0.000 1.131 163 M CA -0.064 55.359 55.300 0.204 0.000 1.032 163 M CB -0.005 32.722 32.600 0.211 0.000 1.513 163 M HN -0.052 nan 8.290 nan 0.000 0.488 164 D N 3.826 124.324 120.400 0.162 0.000 2.531 164 D HA -0.015 4.620 4.640 -0.009 0.000 0.239 164 D C 0.426 176.732 176.300 0.009 0.000 1.144 164 D CA 0.853 54.920 54.000 0.112 0.000 0.869 164 D CB 0.189 41.016 40.800 0.044 0.000 1.160 164 D HN 0.376 nan 8.370 nan 0.000 0.484 165 N N 1.191 119.788 118.700 -0.172 0.000 2.650 165 N HA -0.301 4.434 4.740 -0.009 0.000 0.249 165 N C -0.031 175.071 175.510 -0.680 0.000 1.155 165 N CA 0.453 53.051 53.050 -0.753 0.000 0.747 165 N CB -1.536 36.636 38.487 -0.525 0.000 1.132 165 N HN 0.381 nan 8.380 nan 0.000 0.564 166 F N 1.336 121.135 119.950 -0.251 0.000 2.652 166 F HA 0.236 4.750 4.527 -0.021 0.000 0.352 166 F C 0.345 176.285 175.800 0.233 0.000 1.259 166 F CA -1.022 56.984 58.000 0.012 0.000 1.249 166 F CB -0.601 38.496 39.000 0.162 0.000 1.628 166 F HN -0.121 nan 8.300 nan 0.000 0.654 167 F N 2.631 122.541 119.950 -0.066 0.000 2.749 167 F HA 0.375 4.891 4.527 -0.018 0.000 0.300 167 F C 1.519 177.225 175.800 -0.157 0.000 1.103 167 F CA -0.417 57.496 58.000 -0.144 0.000 1.342 167 F CB -1.333 37.625 39.000 -0.070 0.000 1.098 167 F HN 0.346 nan 8.300 nan 0.000 0.586 168 A N 2.574 125.400 122.820 0.009 0.000 2.524 168 A HA 0.342 4.656 4.320 -0.009 0.000 0.250 168 A C -2.199 175.369 177.584 -0.027 0.000 1.078 168 A CA -1.004 51.091 52.037 0.097 0.000 0.761 168 A CB -0.707 18.489 19.000 0.327 0.000 1.012 168 A HN -0.068 nan 8.150 nan 0.000 0.500 169 P HA 0.292 nan 4.420 nan 0.000 0.269 169 P C -0.784 176.639 177.300 0.205 0.000 1.209 169 P CA -0.101 63.022 63.100 0.039 0.000 0.776 169 P CB 0.809 32.501 31.700 -0.013 0.000 0.876 170 V N 3.997 123.941 119.914 0.050 0.000 2.443 170 V HA 0.385 4.499 4.120 -0.009 0.000 0.293 170 V C -0.452 175.678 176.094 0.060 0.000 1.021 170 V CA -0.287 62.157 62.300 0.241 0.000 0.848 170 V CB 0.671 32.647 31.823 0.255 0.000 0.998 170 V HN 0.387 nan 8.190 nan 0.000 0.424 171 F N 2.154 122.273 119.950 0.282 0.000 2.450 171 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 171 F C 0.667 176.582 175.800 0.191 0.000 1.093 171 F CA -0.277 57.861 58.000 0.230 0.000 1.003 171 F CB 2.337 41.494 39.000 0.261 0.000 1.151 171 F HN 0.312 nan 8.300 nan 0.000 0.474 172 T N 4.635 119.391 114.554 0.337 0.000 2.881 172 T HA 0.454 4.799 4.350 -0.009 0.000 0.291 172 T C -0.367 174.498 174.700 0.275 0.000 0.990 172 T CA -0.716 61.455 62.100 0.119 0.000 0.976 172 T CB 0.960 69.613 68.868 -0.358 0.000 0.970 172 T HN 0.338 nan 8.240 nan 0.000 0.438 173 M N 2.463 122.199 119.600 0.226 0.000 2.233 173 M HA 0.590 5.064 4.480 -0.009 0.000 0.355 173 M C 0.780 177.150 176.300 0.118 0.000 1.191 173 M CA -0.705 54.692 55.300 0.163 0.000 1.101 173 M CB 1.144 33.807 32.600 0.105 0.000 1.592 173 M HN 0.699 nan 8.290 nan 0.000 0.461 174 G N 1.478 110.218 108.800 -0.100 0.000 2.601 174 G HA2 0.399 4.354 3.960 -0.009 0.000 0.317 174 G HA3 0.399 4.354 3.960 -0.009 0.000 0.317 174 G C -1.133 173.620 174.900 -0.245 0.000 1.246 174 G CA -0.703 44.232 45.100 -0.275 0.000 1.012 174 G HN 0.682 nan 8.290 nan 0.000 0.494 175 K N 0.493 120.761 120.400 -0.220 0.000 2.312 175 K HA 0.173 4.487 4.320 -0.009 0.000 0.287 175 K C -0.505 176.026 176.600 -0.115 0.000 1.062 175 K CA -0.387 55.749 56.287 -0.251 0.000 0.934 175 K CB 0.279 32.647 32.500 -0.219 0.000 1.027 175 K HN 0.496 nan 8.250 nan 0.000 0.478 176 Y N 3.125 123.321 120.300 -0.174 0.000 2.379 176 Y HA 0.287 4.831 4.550 -0.010 0.000 0.337 176 Y C -0.380 175.506 175.900 -0.024 0.000 1.238 176 Y CA -0.661 57.336 58.100 -0.172 0.000 1.405 176 Y CB 0.043 38.322 38.460 -0.302 0.000 1.310 176 Y HN 0.504 nan 8.280 nan 0.000 0.569 177 Y N -2.083 118.268 120.300 0.084 0.000 2.689 177 Y HA 0.704 5.248 4.550 -0.011 0.000 0.333 177 Y C -0.934 174.997 175.900 0.052 0.000 1.190 177 Y CA -1.736 56.387 58.100 0.039 0.000 1.063 177 Y CB 0.706 39.155 38.460 -0.019 0.000 1.294 177 Y HN 0.639 nan 8.280 nan 0.000 0.466 178 T N 2.174 116.832 114.554 0.174 0.000 2.882 178 T HA 0.369 4.713 4.350 -0.009 0.000 0.287 178 T C -0.958 173.837 174.700 0.158 0.000 0.992 178 T CA -0.471 61.677 62.100 0.080 0.000 1.076 178 T CB 0.844 69.760 68.868 0.081 0.000 0.961 178 T HN 0.633 nan 8.240 nan 0.000 0.490 179 Q N 1.738 121.572 119.800 0.058 0.000 2.878 179 Q HA 0.458 4.792 4.340 -0.009 0.000 0.232 179 Q C 0.444 176.470 176.000 0.043 0.000 0.893 179 Q CA 0.008 55.868 55.803 0.095 0.000 0.742 179 Q CB 0.065 28.897 28.738 0.157 0.000 1.354 179 Q HN 1.018 nan 8.270 nan 0.000 0.466 180 G N 3.069 111.895 108.800 0.043 0.000 2.561 180 G HA2 -0.376 3.578 3.960 -0.009 0.000 0.289 180 G HA3 -0.376 3.578 3.960 -0.009 0.000 0.289 180 G C 0.216 175.126 174.900 0.016 0.000 1.169 180 G CA 0.412 45.528 45.100 0.027 0.000 0.980 180 G HN 0.651 nan 8.290 nan 0.000 0.550 181 D N 2.234 122.638 120.400 0.007 0.000 2.378 181 D HA 0.176 4.810 4.640 -0.009 0.000 0.227 181 D C 1.118 177.409 176.300 -0.015 0.000 1.012 181 D CA 0.904 54.903 54.000 -0.002 0.000 0.905 181 D CB 0.138 40.937 40.800 -0.001 0.000 0.895 181 D HN 0.385 nan 8.370 nan 0.000 0.532 182 K N -0.015 120.371 120.400 -0.025 0.000 2.185 182 K HA 0.541 4.855 4.320 -0.009 0.000 0.240 182 K C -0.485 176.060 176.600 -0.090 0.000 0.983 182 K CA -0.918 55.337 56.287 -0.053 0.000 0.873 182 K CB 2.378 34.841 32.500 -0.062 0.000 1.118 182 K HN -0.280 nan 8.250 nan 0.000 0.441 183 V N 2.499 122.338 119.914 -0.125 0.000 2.409 183 V HA 0.351 4.465 4.120 -0.009 0.000 0.291 183 V C -0.230 175.701 176.094 -0.271 0.000 1.020 183 V CA -0.833 61.348 62.300 -0.198 0.000 0.848 183 V CB 1.256 32.961 31.823 -0.197 0.000 0.990 183 V HN 0.496 nan 8.190 nan 0.000 0.430 184 L N 5.390 126.312 121.223 -0.501 0.000 2.296 184 L HA 0.600 4.934 4.340 -0.009 0.000 0.286 184 L C -0.247 176.313 176.870 -0.516 0.000 1.023 184 L CA -0.253 54.256 54.840 -0.551 0.000 0.812 184 L CB 1.699 43.258 42.059 -0.833 0.000 1.223 184 L HN 0.613 nan 8.230 nan 0.000 0.421 185 M N 6.215 125.674 119.600 -0.236 0.000 2.180 185 M HA 0.445 4.919 4.480 -0.009 0.000 0.350 185 M C -2.457 173.770 176.300 -0.122 0.000 1.125 185 M CA -1.687 53.526 55.300 -0.146 0.000 1.031 185 M CB 2.092 34.615 32.600 -0.127 0.000 1.623 185 M HN 0.164 nan 8.290 nan 0.000 0.451 186 P HA 0.220 nan 4.420 nan 0.000 0.271 186 P C -1.537 175.647 177.300 -0.193 0.000 1.216 186 P CA -0.264 62.661 63.100 -0.291 0.000 0.771 186 P CB 0.593 31.717 31.700 -0.959 0.000 0.864 187 L N 3.081 124.359 121.223 0.091 0.000 2.476 187 L HA 0.739 5.073 4.340 -0.009 0.000 0.269 187 L C -1.151 175.959 176.870 0.400 0.000 0.965 187 L CA -0.556 54.447 54.840 0.272 0.000 0.845 187 L CB 1.499 43.706 42.059 0.247 0.000 1.259 187 L HN 0.421 nan 8.230 nan 0.000 0.403 188 A N 4.590 127.694 122.820 0.473 0.000 2.356 188 A HA 0.913 5.227 4.320 -0.009 0.000 0.323 188 A C -1.387 176.338 177.584 0.235 0.000 1.119 188 A CA -0.509 51.747 52.037 0.365 0.000 0.790 188 A CB 1.507 20.745 19.000 0.397 0.000 1.273 188 A HN 0.843 nan 8.150 nan 0.000 0.452 189 I N 0.106 120.717 120.570 0.069 0.000 2.610 189 I HA 0.380 4.545 4.170 -0.009 0.000 0.289 189 I C -0.964 175.058 176.117 -0.158 0.000 1.163 189 I CA -0.116 61.047 61.300 -0.228 0.000 1.044 189 I CB 2.041 39.789 38.000 -0.420 0.000 1.251 189 I HN 0.684 nan 8.210 nan 0.000 0.424 190 Q N 6.891 126.581 119.800 -0.183 0.000 2.316 190 Q HA 0.778 5.113 4.340 -0.009 0.000 0.264 190 Q C -1.610 174.237 176.000 -0.255 0.000 0.987 190 Q CA -0.621 55.090 55.803 -0.153 0.000 0.852 190 Q CB 2.129 30.864 28.738 -0.005 0.000 1.287 190 Q HN 0.731 nan 8.270 nan 0.000 0.448 191 V N 0.170 119.837 119.914 -0.412 0.000 3.160 191 V HA 0.531 4.646 4.120 -0.009 0.000 0.310 191 V C -0.830 175.039 176.094 -0.375 0.000 1.181 191 V CA -1.070 61.008 62.300 -0.371 0.000 1.047 191 V CB 1.946 33.531 31.823 -0.396 0.000 1.068 191 V HN 0.848 nan 8.190 nan 0.000 0.441 192 H N 1.034 119.957 119.070 -0.246 0.000 2.527 192 H HA 0.396 4.958 4.556 0.010 0.000 0.321 192 H C 0.675 175.940 175.328 -0.105 0.000 1.087 192 H CA 0.142 56.137 56.048 -0.087 0.000 1.337 192 H CB 1.276 31.119 29.762 0.135 0.000 1.440 192 H HN 0.928 nan 8.280 nan 0.000 0.490 193 H N 3.976 123.000 119.070 -0.077 0.000 2.489 193 H HA -0.080 4.467 4.556 -0.016 0.000 0.293 193 H C 1.599 176.906 175.328 -0.036 0.000 1.066 193 H CA 1.401 57.338 56.048 -0.186 0.000 1.305 193 H CB 0.038 29.288 29.762 -0.853 0.000 1.386 193 H HN 0.760 nan 8.280 nan 0.000 0.551 194 A N 0.148 123.272 122.820 0.507 0.000 2.015 194 A HA -0.073 4.242 4.320 -0.009 0.000 0.219 194 A C 2.490 180.223 177.584 0.248 0.000 1.163 194 A CA 1.927 54.201 52.037 0.396 0.000 0.646 194 A CB -0.371 18.687 19.000 0.098 0.000 0.806 194 A HN 0.358 nan 8.150 nan 0.000 0.448 195 V N -5.877 114.029 119.914 -0.014 0.000 3.484 195 V HA 0.287 4.402 4.120 -0.009 0.000 0.252 195 V C 0.539 176.541 176.094 -0.153 0.000 1.282 195 V CA -0.065 62.151 62.300 -0.139 0.000 1.104 195 V CB -0.473 31.074 31.823 -0.461 0.000 0.868 195 V HN 0.327 nan 8.190 nan 0.000 0.457 196 C N 2.082 121.340 119.300 -0.070 0.000 2.408 196 C HA 0.743 5.198 4.460 -0.009 0.000 0.321 196 C C -0.421 174.708 174.990 0.230 0.000 1.245 196 C CA -0.641 58.350 59.018 -0.046 0.000 1.523 196 C CB 1.076 28.784 27.740 -0.055 0.000 2.178 196 C HN 0.529 nan 8.230 nan 0.000 0.488 197 D N 1.070 121.750 120.400 0.466 0.000 2.478 197 D HA 0.312 4.947 4.640 -0.009 0.000 0.263 197 D C 1.240 177.693 176.300 0.255 0.000 1.153 197 D CA -0.186 54.032 54.000 0.362 0.000 1.038 197 D CB 0.809 41.846 40.800 0.395 0.000 1.120 197 D HN 0.693 nan 8.370 nan 0.000 0.564 198 G N -0.053 108.788 108.800 0.069 0.000 2.442 198 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.219 198 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.219 198 G C 1.367 176.293 174.900 0.042 0.000 1.141 198 G CA 0.392 45.505 45.100 0.021 0.000 0.763 198 G HN 0.456 nan 8.290 nan 0.000 0.554 199 F N 1.387 121.274 119.950 -0.105 0.000 2.126 199 F HA -0.150 4.371 4.527 -0.011 0.000 0.299 199 F C 2.648 178.292 175.800 -0.259 0.000 1.096 199 F CA 2.233 60.099 58.000 -0.223 0.000 1.255 199 F CB -0.152 38.637 39.000 -0.352 0.000 0.997 199 F HN 0.303 nan 8.300 nan 0.000 0.479 200 H N -0.831 118.147 119.070 -0.154 0.000 2.357 200 H HA -0.103 4.447 4.556 -0.011 0.000 0.301 200 H C 2.290 177.536 175.328 -0.136 0.000 1.082 200 H CA 1.839 57.716 56.048 -0.286 0.000 1.342 200 H CB -0.701 28.938 29.762 -0.206 0.000 1.389 200 H HN 0.187 nan 8.280 nan 0.000 0.511 201 V N 0.388 120.363 119.914 0.102 0.000 2.307 201 V HA -0.186 3.928 4.120 -0.009 0.000 0.245 201 V C 2.687 178.781 176.094 -0.000 0.000 1.045 201 V CA 1.883 64.255 62.300 0.120 0.000 1.024 201 V CB -1.161 30.749 31.823 0.146 0.000 0.651 201 V HN 0.664 nan 8.190 nan 0.000 0.449 202 G N 0.327 109.085 108.800 -0.071 0.000 2.476 202 G HA2 -0.344 3.610 3.960 -0.009 0.000 0.218 202 G HA3 -0.344 3.610 3.960 -0.009 0.000 0.218 202 G C 1.708 176.495 174.900 -0.189 0.000 1.164 202 G CA 1.185 46.223 45.100 -0.102 0.000 0.768 202 G HN 0.508 nan 8.290 nan 0.000 0.560 203 R N -0.430 119.820 120.500 -0.418 0.000 2.092 203 R HA 0.096 4.431 4.340 -0.009 0.000 0.231 203 R C 2.442 178.605 176.300 -0.229 0.000 1.119 203 R CA 1.434 57.278 56.100 -0.426 0.000 0.970 203 R CB -0.376 29.438 30.300 -0.810 0.000 0.864 203 R HN 0.384 nan 8.270 nan 0.000 0.440 204 M N 0.707 120.199 119.600 -0.179 0.000 2.086 204 M HA -0.150 4.325 4.480 -0.009 0.000 0.261 204 M C 2.060 178.320 176.300 -0.066 0.000 1.067 204 M CA 1.653 56.905 55.300 -0.080 0.000 1.116 204 M CB -0.068 32.514 32.600 -0.030 0.000 1.348 204 M HN 0.299 nan 8.290 nan 0.000 0.407 205 L N 0.234 121.438 121.223 -0.031 0.000 2.131 205 L HA -0.261 4.073 4.340 -0.009 0.000 0.210 205 L C 2.076 178.941 176.870 -0.009 0.000 1.092 205 L CA 0.913 55.754 54.840 0.003 0.000 0.759 205 L CB -0.946 41.138 42.059 0.042 0.000 0.903 205 L HN 0.376 nan 8.230 nan 0.000 0.435 206 N N 0.157 118.843 118.700 -0.023 0.000 2.142 206 N HA -0.175 4.559 4.740 -0.009 0.000 0.186 206 N C 1.731 177.242 175.510 0.001 0.000 1.023 206 N CA 1.255 54.300 53.050 -0.009 0.000 0.852 206 N CB -0.127 38.352 38.487 -0.014 0.000 0.998 206 N HN 0.419 nan 8.380 nan 0.000 0.424 207 E N 0.228 120.425 120.200 -0.006 0.000 2.152 207 E HA -0.095 4.249 4.350 -0.009 0.000 0.192 207 E C 1.821 178.425 176.600 0.005 0.000 0.983 207 E CA 0.194 56.610 56.400 0.026 0.000 0.818 207 E CB -0.012 29.715 29.700 0.045 0.000 0.758 207 E HN 0.126 nan 8.360 nan 0.000 0.467 208 L N 1.335 122.520 121.223 -0.063 0.000 1.994 208 L HA -0.241 4.094 4.340 -0.009 0.000 0.208 208 L C 2.426 179.266 176.870 -0.051 0.000 1.071 208 L CA 1.942 56.705 54.840 -0.129 0.000 0.745 208 L CB -0.644 41.314 42.059 -0.169 0.000 0.892 208 L HN -0.009 nan 8.230 nan 0.000 0.431 209 Q N -0.066 119.728 119.800 -0.010 0.000 2.029 209 Q HA -0.326 4.008 4.340 -0.009 0.000 0.209 209 Q C 2.379 178.400 176.000 0.035 0.000 0.999 209 Q CA 2.659 58.472 55.803 0.018 0.000 0.857 209 Q CB -0.729 28.023 28.738 0.024 0.000 0.926 209 Q HN 0.700 nan 8.270 nan 0.000 0.415 210 Q N -1.445 118.379 119.800 0.041 0.000 2.096 210 Q HA -0.270 4.064 4.340 -0.009 0.000 0.208 210 Q C 2.001 178.041 176.000 0.066 0.000 0.993 210 Q CA 2.072 57.905 55.803 0.050 0.000 0.862 210 Q CB -0.456 28.314 28.738 0.052 0.000 0.915 210 Q HN 0.624 nan 8.270 nan 0.000 0.416 211 Y N -0.051 120.227 120.300 -0.037 0.000 2.224 211 Y HA -0.259 4.286 4.550 -0.009 0.000 0.289 211 Y C 2.532 178.443 175.900 0.018 0.000 1.146 211 Y CA 1.420 59.499 58.100 -0.035 0.000 1.182 211 Y CB -0.246 38.130 38.460 -0.141 0.000 0.983 211 Y HN 0.319 nan 8.280 nan 0.000 0.524 212 C N 0.031 119.404 119.300 0.122 0.000 2.413 212 C HA -0.198 4.256 4.460 -0.009 0.000 0.277 212 C C 2.281 177.408 174.990 0.228 0.000 1.265 212 C CA 1.457 60.552 59.018 0.128 0.000 1.752 212 C CB -0.878 26.843 27.740 -0.031 0.000 1.998 212 C HN 0.570 nan 8.230 nan 0.000 0.489 213 D N 0.121 120.594 120.400 0.122 0.000 2.183 213 D HA -0.061 4.574 4.640 -0.009 0.000 0.203 213 D C 1.944 178.277 176.300 0.056 0.000 0.969 213 D CA 1.052 55.106 54.000 0.090 0.000 0.842 213 D CB -0.331 40.499 40.800 0.049 0.000 0.957 213 D HN 0.657 nan 8.370 nan 0.000 0.484 214 E N -1.140 119.065 120.200 0.009 0.000 2.473 214 E HA 0.037 4.381 4.350 -0.009 0.000 0.204 214 E C 0.286 176.841 176.600 -0.075 0.000 0.994 214 E CA -0.553 55.811 56.400 -0.061 0.000 0.945 214 E CB 0.471 30.108 29.700 -0.104 0.000 0.990 214 E HN 0.151 nan 8.360 nan 0.000 0.493 215 W N 2.281 123.432 121.300 -0.249 0.000 2.170 215 W HA 0.044 4.699 4.660 -0.008 0.000 0.336 215 W C 0.426 176.899 176.519 -0.076 0.000 1.283 215 W CA 0.327 57.546 57.345 -0.210 0.000 1.224 215 W CB 0.682 30.095 29.460 -0.079 0.000 1.132 215 W HN -0.144 nan 8.180 nan 0.000 0.571 216 Q N 4.370 123.793 119.800 -0.629 0.000 2.112 216 Q HA 0.316 4.650 4.340 -0.009 0.000 0.222 216 Q C 0.501 176.023 176.000 -0.796 0.000 0.798 216 Q CA 0.257 55.737 55.803 -0.539 0.000 1.060 216 Q CB 0.743 29.324 28.738 -0.261 0.000 1.184 216 Q HN 0.892 nan 8.270 nan 0.000 0.475 217 G N 0.336 108.063 108.800 -1.788 0.000 2.828 217 G HA2 0.045 4.000 3.960 -0.009 0.000 0.463 217 G HA3 0.045 4.000 3.960 -0.009 0.000 0.463 217 G C 0.243 174.892 174.900 -0.419 0.000 1.394 217 G CA -0.394 43.817 45.100 -1.482 0.000 0.862 217 G HN 0.757 nan 8.290 nan 0.000 0.540 218 G N 0.000 108.958 108.800 0.263 0.000 5.446 218 G HA2 0.000 3.954 3.960 -0.009 0.000 0.244 218 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 218 G CA 0.000 45.304 45.100 0.340 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925