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 3qbm_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXRKGQETRE RVVAQAAALF NVSGYAGTAI SDIXAATGLE KGGIYRHFES DATA SEQUENCE KEQLALAAFD YAAEKVRERF AVGLAGHKHT VDTIIAFLDV FRSYAERPPL DATA SEQUENCE VGGCPILNTA IESDDTNPXL RERVRAVIDE WRETIRTLVQ TGIARGEIRP DATA SEQUENCE EVDADRLALL IIATXEGAVX LARILETATP LEHAYTHLAT YITQQVRLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.912 174.900 0.020 0.000 0.946 0 G CA 0.000 45.109 45.100 0.015 0.000 0.502 3 K N 0.692 121.093 120.400 0.001 0.000 2.103 3 K HA 0.071 4.393 4.320 0.003 0.000 0.207 3 K C 1.964 178.554 176.600 -0.016 0.000 1.048 3 K CA 2.034 58.319 56.287 -0.004 0.000 0.930 3 K CB -1.611 30.893 32.500 0.008 0.000 0.716 3 K HN 0.493 nan 8.250 nan 0.000 0.444 4 G N 0.284 109.093 108.800 0.016 0.000 2.418 4 G HA2 -0.315 3.647 3.960 0.003 0.000 0.217 4 G HA3 -0.315 3.647 3.960 0.003 0.000 0.217 4 G C 1.757 176.590 174.900 -0.112 0.000 1.158 4 G CA 1.156 46.277 45.100 0.035 0.000 0.771 4 G HN 0.706 nan 8.290 nan 0.000 0.545 5 Q N 0.205 119.973 119.800 -0.052 0.000 2.096 5 Q HA -0.152 4.189 4.340 0.003 0.000 0.204 5 Q C 2.320 178.272 176.000 -0.080 0.000 0.982 5 Q CA 1.823 57.590 55.803 -0.059 0.000 0.850 5 Q CB -0.158 28.568 28.738 -0.020 0.000 0.901 5 Q HN 0.646 nan 8.270 nan 0.000 0.422 6 E N -0.496 119.662 120.200 -0.071 0.000 2.072 6 E HA -0.123 4.229 4.350 0.003 0.000 0.191 6 E C 2.033 178.570 176.600 -0.105 0.000 0.985 6 E CA 1.627 57.989 56.400 -0.064 0.000 0.801 6 E CB 0.026 29.701 29.700 -0.041 0.000 0.750 6 E HN 0.356 nan 8.360 nan 0.000 0.452 7 T N 0.827 115.279 114.554 -0.169 0.000 2.720 7 T HA -0.159 4.193 4.350 0.003 0.000 0.268 7 T C 1.801 176.341 174.700 -0.267 0.000 1.037 7 T CA 1.120 63.081 62.100 -0.232 0.000 1.144 7 T CB -0.152 68.520 68.868 -0.327 0.000 0.864 7 T HN 0.103 nan 8.240 nan 0.000 0.444 8 R N 0.794 121.076 120.500 -0.364 0.000 2.080 8 R HA -0.121 4.221 4.340 0.003 0.000 0.236 8 R C 2.596 178.907 176.300 0.018 0.000 1.137 8 R CA 1.723 57.726 56.100 -0.160 0.000 0.943 8 R CB -0.256 29.928 30.300 -0.192 0.000 0.846 8 R HN 0.545 nan 8.270 nan 0.000 0.431 9 E N -0.025 120.157 120.200 -0.031 0.000 2.070 9 E HA -0.248 4.104 4.350 0.003 0.000 0.197 9 E C 2.149 178.691 176.600 -0.096 0.000 1.004 9 E CA 1.507 57.891 56.400 -0.027 0.000 0.805 9 E CB -0.067 29.628 29.700 -0.007 0.000 0.744 9 E HN 0.290 nan 8.360 nan 0.000 0.451 10 R N 0.212 120.659 120.500 -0.088 0.000 2.081 10 R HA -0.121 4.220 4.340 0.003 0.000 0.235 10 R C 2.475 178.696 176.300 -0.131 0.000 1.131 10 R CA 1.301 57.336 56.100 -0.108 0.000 0.960 10 R CB -0.403 29.848 30.300 -0.081 0.000 0.856 10 R HN 0.063 nan 8.270 nan 0.000 0.436 11 V N 0.455 120.323 119.914 -0.078 0.000 2.295 11 V HA -0.214 3.908 4.120 0.003 0.000 0.246 11 V C 2.344 178.334 176.094 -0.174 0.000 1.049 11 V CA 1.610 63.863 62.300 -0.079 0.000 1.024 11 V CB -0.379 31.486 31.823 0.072 0.000 0.648 11 V HN 0.129 nan 8.190 nan 0.000 0.447 12 V N 0.331 120.161 119.914 -0.142 0.000 2.332 12 V HA -0.293 3.829 4.120 0.003 0.000 0.248 12 V C 2.709 178.514 176.094 -0.481 0.000 1.055 12 V CA 2.152 64.313 62.300 -0.231 0.000 1.038 12 V CB -1.098 30.676 31.823 -0.082 0.000 0.651 12 V HN 0.571 nan 8.190 nan 0.000 0.450 13 A N -0.932 121.472 122.820 -0.694 0.000 1.902 13 A HA -0.226 4.096 4.320 0.003 0.000 0.217 13 A C 2.179 179.526 177.584 -0.394 0.000 1.181 13 A CA 1.557 53.030 52.037 -0.940 0.000 0.623 13 A CB -0.413 18.207 19.000 -0.632 0.000 0.818 13 A HN 0.540 nan 8.150 nan 0.000 0.443 14 Q N -0.486 119.144 119.800 -0.284 0.000 2.119 14 Q HA -0.057 4.285 4.340 0.003 0.000 0.201 14 Q C 2.428 178.262 176.000 -0.278 0.000 0.972 14 Q CA 1.495 57.167 55.803 -0.219 0.000 0.847 14 Q CB -0.774 27.853 28.738 -0.184 0.000 0.903 14 Q HN 0.648 nan 8.270 nan 0.000 0.433 15 A N 1.400 124.019 122.820 -0.336 0.000 1.902 15 A HA -0.113 4.209 4.320 0.003 0.000 0.217 15 A C 2.382 179.676 177.584 -0.482 0.000 1.181 15 A CA 2.015 53.726 52.037 -0.544 0.000 0.623 15 A CB -0.762 17.985 19.000 -0.422 0.000 0.818 15 A HN 0.364 nan 8.150 nan 0.000 0.443 16 A N -0.117 122.626 122.820 -0.130 0.000 1.908 16 A HA 0.077 4.398 4.320 0.003 0.000 0.218 16 A C 2.518 180.117 177.584 0.025 0.000 1.181 16 A CA 2.401 54.503 52.037 0.109 0.000 0.627 16 A CB -1.064 18.090 19.000 0.256 0.000 0.818 16 A HN 1.122 nan 8.150 nan 0.000 0.445 17 A N -0.548 122.240 122.820 -0.054 0.000 1.898 17 A HA 0.014 4.336 4.320 0.003 0.000 0.216 17 A C 2.184 179.706 177.584 -0.104 0.000 1.181 17 A CA 1.453 53.458 52.037 -0.054 0.000 0.620 17 A CB -0.547 18.418 19.000 -0.059 0.000 0.819 17 A HN 0.471 nan 8.150 nan 0.000 0.442 18 L N -1.929 119.167 121.223 -0.212 0.000 2.056 18 L HA -0.133 4.209 4.340 0.003 0.000 0.207 18 L C 2.396 179.156 176.870 -0.184 0.000 1.078 18 L CA 1.093 55.791 54.840 -0.237 0.000 0.749 18 L CB -0.553 41.290 42.059 -0.361 0.000 0.901 18 L HN 0.343 nan 8.230 nan 0.000 0.433 19 F N 0.131 119.965 119.950 -0.192 0.000 2.216 19 F HA -0.179 4.350 4.527 0.003 0.000 0.300 19 F C 2.376 177.977 175.800 -0.331 0.000 1.085 19 F CA 1.070 58.841 58.000 -0.381 0.000 1.326 19 F CB -0.979 37.630 39.000 -0.652 0.000 1.027 19 F HN 0.152 nan 8.300 nan 0.000 0.497 20 N N 0.172 118.873 118.700 0.001 0.000 2.289 20 N HA -0.120 4.622 4.740 0.003 0.000 0.184 20 N C 1.693 177.204 175.510 0.003 0.000 1.016 20 N CA 0.942 53.999 53.050 0.011 0.000 0.872 20 N CB -0.050 38.454 38.487 0.028 0.000 0.973 20 N HN 0.089 nan 8.380 nan 0.000 0.433 21 V N -1.415 118.490 119.914 -0.015 0.000 2.436 21 V HA 0.071 4.193 4.120 0.003 0.000 0.240 21 V C 1.560 177.652 176.094 -0.003 0.000 1.040 21 V CA 1.332 63.626 62.300 -0.010 0.000 1.052 21 V CB -0.147 31.662 31.823 -0.023 0.000 0.707 21 V HN 0.198 nan 8.190 nan 0.000 0.469 22 S N -0.866 114.828 115.700 -0.009 0.000 2.540 22 S HA 0.492 4.964 4.470 0.003 0.000 0.218 22 S C 0.753 175.368 174.600 0.024 0.000 0.977 22 S CA 0.588 58.792 58.200 0.007 0.000 0.918 22 S CB 0.432 63.633 63.200 0.001 0.000 0.806 22 S HN 0.948 nan 8.310 nan 0.000 0.496 23 G N 0.674 109.471 108.800 -0.005 0.000 2.796 23 G HA2 -0.251 3.711 3.960 0.003 0.000 0.571 23 G HA3 -0.251 3.711 3.960 0.003 0.000 0.571 23 G C -0.015 174.865 174.900 -0.033 0.000 1.370 23 G CA -0.243 44.834 45.100 -0.039 0.000 0.856 23 G HN 0.231 nan 8.290 nan 0.000 0.538 24 Y N 0.161 120.492 120.300 0.053 0.000 2.153 24 Y HA 0.211 4.763 4.550 0.003 0.000 0.289 24 Y C 3.262 179.192 175.900 0.050 0.000 1.127 24 Y CA 2.592 60.635 58.100 -0.095 0.000 1.131 24 Y CB -0.739 37.528 38.460 -0.322 0.000 0.995 24 Y HN 0.815 nan 8.280 nan 0.000 0.505 25 A N -0.025 122.897 122.820 0.171 0.000 1.969 25 A HA -0.018 4.304 4.320 0.003 0.000 0.218 25 A C 2.363 180.012 177.584 0.110 0.000 1.169 25 A CA 1.546 53.654 52.037 0.119 0.000 0.635 25 A CB -1.289 17.761 19.000 0.082 0.000 0.810 25 A HN 0.462 nan 8.150 nan 0.000 0.445 26 G N -1.487 107.376 108.800 0.104 0.000 2.985 26 G HA2 0.261 4.223 3.960 0.003 0.000 0.209 26 G HA3 0.261 4.223 3.960 0.003 0.000 0.209 26 G C 0.364 175.310 174.900 0.078 0.000 1.165 26 G CA 0.690 45.837 45.100 0.077 0.000 0.776 26 G HN 0.334 nan 8.290 nan 0.000 0.541 27 T N 1.514 116.146 114.554 0.130 0.000 2.753 27 T HA 0.621 4.973 4.350 0.003 0.000 0.297 27 T C 0.287 175.053 174.700 0.110 0.000 0.981 27 T CA -0.240 61.917 62.100 0.096 0.000 0.956 27 T CB 1.427 70.361 68.868 0.110 0.000 0.936 27 T HN 0.291 nan 8.240 nan 0.000 0.463 28 A N 2.735 125.586 122.820 0.051 0.000 2.286 28 A HA 0.564 4.886 4.320 0.003 0.000 0.286 28 A C 1.513 179.118 177.584 0.036 0.000 1.097 28 A CA -0.591 51.481 52.037 0.059 0.000 0.821 28 A CB 0.094 19.119 19.000 0.041 0.000 1.076 28 A HN 0.826 nan 8.150 nan 0.000 0.490 29 I N 1.743 122.352 120.570 0.066 0.000 2.335 29 I HA -0.231 3.941 4.170 0.003 0.000 0.251 29 I C 2.466 178.575 176.117 -0.013 0.000 1.129 29 I CA 2.565 63.888 61.300 0.038 0.000 1.402 29 I CB -0.242 37.830 38.000 0.120 0.000 1.069 29 I HN 0.705 nan 8.210 nan 0.000 0.424 30 S N -0.456 115.246 115.700 0.002 0.000 2.419 30 S HA -0.185 4.287 4.470 0.003 0.000 0.233 30 S C 1.726 176.303 174.600 -0.038 0.000 1.016 30 S CA 1.292 59.484 58.200 -0.014 0.000 0.974 30 S CB -0.701 62.499 63.200 0.000 0.000 0.786 30 S HN 0.510 nan 8.310 nan 0.000 0.492 31 D N 1.776 122.146 120.400 -0.049 0.000 2.123 31 D HA 0.146 4.788 4.640 0.003 0.000 0.200 31 D C 1.197 177.428 176.300 -0.115 0.000 0.976 31 D CA 0.535 54.489 54.000 -0.077 0.000 0.831 31 D CB -0.325 40.425 40.800 -0.083 0.000 0.974 31 D HN 0.435 nan 8.370 nan 0.000 0.469 35 A N 0.515 123.284 122.820 -0.084 0.000 2.014 35 A HA 0.140 4.461 4.320 0.003 0.000 0.218 35 A C 2.086 179.618 177.584 -0.086 0.000 1.163 35 A CA 2.638 54.621 52.037 -0.090 0.000 0.652 35 A CB -0.843 18.085 19.000 -0.120 0.000 0.808 35 A HN 1.213 nan 8.150 nan 0.000 0.449 36 T N -5.142 109.360 114.554 -0.087 0.000 3.037 36 T HA 0.396 4.748 4.350 0.003 0.000 0.251 36 T C 1.404 176.072 174.700 -0.054 0.000 1.079 36 T CA 1.083 63.137 62.100 -0.076 0.000 1.067 36 T CB 0.082 68.901 68.868 -0.081 0.000 0.948 36 T HN 1.605 nan 8.240 nan 0.000 0.496 37 G N 1.431 110.202 108.800 -0.049 0.000 2.160 37 G HA2 -0.203 3.759 3.960 0.003 0.000 0.251 37 G HA3 -0.203 3.759 3.960 0.003 0.000 0.251 37 G C -0.149 174.734 174.900 -0.028 0.000 1.008 37 G CA 0.418 45.497 45.100 -0.035 0.000 0.724 37 G HN 0.637 nan 8.290 nan 0.000 0.514 38 L N -0.405 120.798 121.223 -0.033 0.000 2.330 38 L HA 0.580 4.922 4.340 0.003 0.000 0.271 38 L C 0.752 177.607 176.870 -0.025 0.000 1.013 38 L CA -1.120 53.707 54.840 -0.022 0.000 0.816 38 L CB 1.372 43.422 42.059 -0.015 0.000 1.287 38 L HN 0.174 nan 8.230 nan 0.000 0.435 39 E N 0.872 121.065 120.200 -0.012 0.000 2.371 39 E HA 0.032 4.384 4.350 0.003 0.000 0.257 39 E C 0.404 176.993 176.600 -0.019 0.000 1.134 39 E CA -0.292 56.103 56.400 -0.008 0.000 0.919 39 E CB 1.191 30.895 29.700 0.007 0.000 1.025 39 E HN 0.400 nan 8.360 nan 0.000 0.438 40 K N 1.436 121.832 120.400 -0.006 0.000 2.044 40 K HA -0.187 4.135 4.320 0.003 0.000 0.210 40 K C 1.812 178.423 176.600 0.019 0.000 1.049 40 K CA 1.775 58.056 56.287 -0.011 0.000 0.927 40 K CB -0.451 32.100 32.500 0.086 0.000 0.713 40 K HN 0.690 nan 8.250 nan 0.000 0.443 41 G N -0.265 108.574 108.800 0.065 0.000 2.448 41 G HA2 -0.177 3.785 3.960 0.003 0.000 0.219 41 G HA3 -0.177 3.785 3.960 0.003 0.000 0.219 41 G C 1.447 176.376 174.900 0.048 0.000 1.127 41 G CA 0.819 45.969 45.100 0.083 0.000 0.766 41 G HN 0.496 nan 8.290 nan 0.000 0.552 42 G N 0.894 109.711 108.800 0.028 0.000 2.403 42 G HA2 -0.082 3.880 3.960 0.003 0.000 0.216 42 G HA3 -0.082 3.880 3.960 0.003 0.000 0.216 42 G C 1.710 176.670 174.900 0.100 0.000 1.154 42 G CA 0.619 45.748 45.100 0.049 0.000 0.784 42 G HN 0.444 nan 8.290 nan 0.000 0.538 43 I N -0.687 119.889 120.570 0.010 0.000 2.233 43 I HA -0.084 4.088 4.170 0.003 0.000 0.243 43 I C 1.956 178.130 176.117 0.095 0.000 1.093 43 I CA 0.837 62.136 61.300 -0.001 0.000 1.380 43 I CB -0.182 37.619 38.000 -0.331 0.000 1.067 43 I HN 0.080 nan 8.210 nan 0.000 0.413 44 Y N 0.614 121.013 120.300 0.164 0.000 2.529 44 Y HA -0.017 4.534 4.550 0.001 0.000 0.290 44 Y C 2.332 178.242 175.900 0.016 0.000 1.177 44 Y CA 0.098 58.276 58.100 0.131 0.000 1.305 44 Y CB -0.624 37.894 38.460 0.097 0.000 1.047 44 Y HN 0.095 nan 8.280 nan 0.000 0.522 45 R N -0.005 120.518 120.500 0.038 0.000 2.096 45 R HA -0.125 4.217 4.340 0.003 0.000 0.235 45 R C 1.473 177.559 176.300 -0.357 0.000 1.127 45 R CA 1.920 57.903 56.100 -0.195 0.000 0.968 45 R CB -0.570 29.528 30.300 -0.337 0.000 0.861 45 R HN 0.308 nan 8.270 nan 0.000 0.440 46 H N -2.015 117.013 119.070 -0.069 0.000 2.582 46 H HA 0.202 4.759 4.556 0.003 0.000 0.269 46 H C -0.303 174.615 175.328 -0.683 0.000 0.962 46 H CA 0.426 56.246 56.048 -0.379 0.000 1.230 46 H CB 0.376 29.845 29.762 -0.489 0.000 1.445 46 H HN 0.059 nan 8.280 nan 0.000 0.528 47 F N -0.029 120.056 119.950 0.224 0.000 2.565 47 F HA 0.259 4.787 4.527 0.001 0.000 0.313 47 F C 1.247 177.199 175.800 0.252 0.000 1.091 47 F CA -0.793 57.348 58.000 0.236 0.000 0.915 47 F CB 2.028 41.191 39.000 0.271 0.000 1.208 47 F HN -0.211 nan 8.300 nan 0.000 0.453 48 E N 0.577 120.954 120.200 0.295 0.000 2.285 48 E HA 0.021 4.372 4.350 0.003 0.000 0.194 48 E C 0.064 176.686 176.600 0.037 0.000 0.997 48 E CA 0.728 57.210 56.400 0.137 0.000 0.845 48 E CB 0.349 30.095 29.700 0.077 0.000 0.782 48 E HN 0.571 nan 8.360 nan 0.000 0.491 49 S N -1.731 114.051 115.700 0.137 0.000 2.611 49 S HA 0.227 4.699 4.470 0.003 0.000 0.268 49 S C 0.159 174.906 174.600 0.245 0.000 1.156 49 S CA -0.974 57.213 58.200 -0.021 0.000 0.817 49 S CB 1.594 64.781 63.200 -0.021 0.000 1.122 49 S HN -0.038 nan 8.310 nan 0.000 0.466 50 K N 0.311 120.838 120.400 0.212 0.000 2.097 50 K HA -0.132 4.190 4.320 0.003 0.000 0.206 50 K C 1.346 178.044 176.600 0.163 0.000 1.049 50 K CA 1.997 58.455 56.287 0.285 0.000 0.933 50 K CB -0.313 32.335 32.500 0.247 0.000 0.717 50 K HN 0.626 nan 8.250 nan 0.000 0.442 51 E N 0.609 120.862 120.200 0.087 0.000 2.051 51 E HA -0.212 4.139 4.350 0.003 0.000 0.192 51 E C 1.941 178.567 176.600 0.043 0.000 0.991 51 E CA 1.259 57.673 56.400 0.024 0.000 0.799 51 E CB -0.110 29.589 29.700 -0.002 0.000 0.748 51 E HN 0.345 nan 8.360 nan 0.000 0.449 52 Q N -0.045 119.817 119.800 0.104 0.000 2.124 52 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 52 Q C 2.108 178.205 176.000 0.161 0.000 0.977 52 Q CA 1.020 56.916 55.803 0.155 0.000 0.850 52 Q CB -0.097 28.779 28.738 0.229 0.000 0.901 52 Q HN 0.270 nan 8.270 nan 0.000 0.429 53 L N 0.723 121.999 121.223 0.088 0.000 2.017 53 L HA -0.098 4.244 4.340 0.003 0.000 0.208 53 L C 2.201 179.086 176.870 0.024 0.000 1.073 53 L CA 2.318 57.020 54.840 -0.229 0.000 0.745 53 L CB -1.086 40.771 42.059 -0.337 0.000 0.894 53 L HN 0.210 nan 8.230 nan 0.000 0.432 54 A N -0.314 122.565 122.820 0.098 0.000 1.908 54 A HA -0.208 4.114 4.320 0.003 0.000 0.218 54 A C 2.294 179.920 177.584 0.070 0.000 1.181 54 A CA 2.209 54.254 52.037 0.013 0.000 0.627 54 A CB -0.996 17.863 19.000 -0.236 0.000 0.818 54 A HN 0.543 nan 8.150 nan 0.000 0.445 55 L N -1.002 120.243 121.223 0.037 0.000 2.046 55 L HA -0.191 4.151 4.340 0.003 0.000 0.208 55 L C 3.100 180.083 176.870 0.189 0.000 1.077 55 L CA 1.101 55.990 54.840 0.081 0.000 0.747 55 L CB -0.569 41.519 42.059 0.048 0.000 0.896 55 L HN 0.445 nan 8.230 nan 0.000 0.432 56 A N -0.030 122.902 122.820 0.186 0.000 1.930 56 A HA -0.115 4.207 4.320 0.003 0.000 0.217 56 A C 2.536 180.261 177.584 0.234 0.000 1.175 56 A CA 1.554 53.725 52.037 0.224 0.000 0.627 56 A CB -0.649 18.524 19.000 0.289 0.000 0.815 56 A HN 0.387 nan 8.150 nan 0.000 0.443 57 A N -1.184 121.774 122.820 0.231 0.000 1.902 57 A HA -0.061 4.260 4.320 0.003 0.000 0.217 57 A C 2.046 179.858 177.584 0.379 0.000 1.181 57 A CA 1.612 53.828 52.037 0.299 0.000 0.623 57 A CB -0.691 18.589 19.000 0.466 0.000 0.818 57 A HN 0.655 nan 8.150 nan 0.000 0.443 58 F N 1.200 121.303 119.950 0.255 0.000 2.113 58 F HA -0.156 4.373 4.527 0.003 0.000 0.297 58 F C 1.760 177.659 175.800 0.165 0.000 1.103 58 F CA 2.014 60.139 58.000 0.209 0.000 1.248 58 F CB -0.194 38.873 39.000 0.111 0.000 0.999 58 F HN 0.224 nan 8.300 nan 0.000 0.475 59 D N -0.761 119.799 120.400 0.266 0.000 2.190 59 D HA -0.273 4.369 4.640 0.003 0.000 0.200 59 D C 1.895 178.228 176.300 0.054 0.000 0.992 59 D CA 1.653 55.743 54.000 0.151 0.000 0.854 59 D CB -0.712 40.205 40.800 0.195 0.000 0.936 59 D HN 0.502 nan 8.370 nan 0.000 0.462 60 Y N 1.157 121.451 120.300 -0.010 0.000 2.184 60 Y HA -0.058 4.495 4.550 0.004 0.000 0.290 60 Y C 2.255 178.104 175.900 -0.086 0.000 1.129 60 Y CA 1.655 59.743 58.100 -0.020 0.000 1.144 60 Y CB -0.318 38.154 38.460 0.021 0.000 0.995 60 Y HN -0.059 nan 8.280 nan 0.000 0.513 61 A N 0.942 123.681 122.820 -0.135 0.000 1.902 61 A HA -0.139 4.183 4.320 0.003 0.000 0.217 61 A C 2.420 179.768 177.584 -0.393 0.000 1.181 61 A CA 2.005 53.869 52.037 -0.288 0.000 0.623 61 A CB -1.557 17.328 19.000 -0.192 0.000 0.818 61 A HN 0.649 nan 8.150 nan 0.000 0.443 62 A N -0.249 122.252 122.820 -0.533 0.000 1.877 62 A HA -0.176 4.146 4.320 0.003 0.000 0.216 62 A C 1.987 179.467 177.584 -0.173 0.000 1.186 62 A CA 2.213 54.022 52.037 -0.380 0.000 0.620 62 A CB -0.523 18.265 19.000 -0.353 0.000 0.822 62 A HN 0.551 nan 8.150 nan 0.000 0.443 63 E N 0.124 120.220 120.200 -0.173 0.000 2.110 63 E HA -0.198 4.154 4.350 0.003 0.000 0.193 63 E C 1.928 178.438 176.600 -0.150 0.000 0.988 63 E CA 1.869 58.197 56.400 -0.119 0.000 0.804 63 E CB -0.211 29.428 29.700 -0.101 0.000 0.745 63 E HN 0.587 nan 8.360 nan 0.000 0.458 64 K N -0.533 119.697 120.400 -0.284 0.000 2.026 64 K HA -0.082 4.240 4.320 0.003 0.000 0.208 64 K C 2.005 178.539 176.600 -0.109 0.000 1.048 64 K CA 1.419 57.551 56.287 -0.258 0.000 0.929 64 K CB -0.289 31.970 32.500 -0.401 0.000 0.713 64 K HN 0.050 nan 8.250 nan 0.000 0.439 65 V N 1.331 121.214 119.914 -0.053 0.000 2.282 65 V HA -0.311 3.811 4.120 0.003 0.000 0.249 65 V C 2.524 178.785 176.094 0.279 0.000 1.057 65 V CA 2.302 64.680 62.300 0.131 0.000 1.032 65 V CB -0.575 31.398 31.823 0.250 0.000 0.645 65 V HN 0.410 nan 8.190 nan 0.000 0.447 66 R N -0.119 120.505 120.500 0.207 0.000 2.083 66 R HA -0.217 4.124 4.340 0.003 0.000 0.237 66 R C 2.334 178.741 176.300 0.178 0.000 1.137 66 R CA 2.141 58.380 56.100 0.232 0.000 0.951 66 R CB -0.252 30.119 30.300 0.118 0.000 0.851 66 R HN 0.641 nan 8.270 nan 0.000 0.434 67 E N -0.432 119.811 120.200 0.072 0.000 2.085 67 E HA -0.257 4.095 4.350 0.003 0.000 0.194 67 E C 2.116 178.727 176.600 0.019 0.000 0.994 67 E CA 1.358 57.778 56.400 0.033 0.000 0.801 67 E CB -0.084 29.605 29.700 -0.019 0.000 0.743 67 E HN 0.166 nan 8.360 nan 0.000 0.453 68 R N 0.323 120.809 120.500 -0.023 0.000 2.081 68 R HA -0.134 4.208 4.340 0.003 0.000 0.235 68 R C 1.890 178.071 176.300 -0.198 0.000 1.131 68 R CA 1.386 57.408 56.100 -0.131 0.000 0.960 68 R CB -0.431 29.753 30.300 -0.194 0.000 0.856 68 R HN 0.097 nan 8.270 nan 0.000 0.436 69 F N 0.225 120.155 119.950 -0.033 0.000 2.186 69 F HA 0.015 4.544 4.527 0.003 0.000 0.299 69 F C 2.373 178.195 175.800 0.037 0.000 1.090 69 F CA 1.232 59.211 58.000 -0.035 0.000 1.307 69 F CB -0.732 38.271 39.000 0.005 0.000 1.019 69 F HN 0.173 nan 8.300 nan 0.000 0.489 70 A N -0.138 122.812 122.820 0.217 0.000 1.883 70 A HA -0.161 4.161 4.320 0.003 0.000 0.217 70 A C 2.357 180.000 177.584 0.099 0.000 1.186 70 A CA 2.202 54.330 52.037 0.152 0.000 0.624 70 A CB -1.218 17.849 19.000 0.112 0.000 0.822 70 A HN 0.182 nan 8.150 nan 0.000 0.444 71 V N -0.310 119.635 119.914 0.051 0.000 2.323 71 V HA -0.102 4.020 4.120 0.003 0.000 0.244 71 V C 2.832 178.945 176.094 0.032 0.000 1.041 71 V CA 1.757 64.071 62.300 0.023 0.000 1.025 71 V CB -1.458 30.359 31.823 -0.010 0.000 0.656 71 V HN 0.606 nan 8.190 nan 0.000 0.451 72 G N -0.177 108.632 108.800 0.015 0.000 2.450 72 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 72 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 72 G C 1.357 176.365 174.900 0.180 0.000 1.130 72 G CA 0.860 45.983 45.100 0.039 0.000 0.760 72 G HN 0.436 nan 8.290 nan 0.000 0.557 73 L N 0.657 122.004 121.223 0.207 0.000 2.554 73 L HA 0.471 4.813 4.340 0.003 0.000 0.225 73 L C 1.748 178.793 176.870 0.292 0.000 1.104 73 L CA -0.274 54.742 54.840 0.293 0.000 0.866 73 L CB -0.117 42.108 42.059 0.276 0.000 1.047 73 L HN 0.197 nan 8.230 nan 0.000 0.468 74 A N -0.565 122.349 122.820 0.156 0.000 2.450 74 A HA 0.490 4.812 4.320 0.003 0.000 0.255 74 A C 1.415 178.981 177.584 -0.029 0.000 1.096 74 A CA 0.453 52.535 52.037 0.076 0.000 0.778 74 A CB -0.360 18.664 19.000 0.040 0.000 1.031 74 A HN 0.613 nan 8.150 nan 0.000 0.494 75 G N 1.481 110.270 108.800 -0.018 0.000 2.141 75 G HA2 -0.176 3.786 3.960 0.003 0.000 0.242 75 G HA3 -0.176 3.786 3.960 0.003 0.000 0.242 75 G C 0.176 174.991 174.900 -0.142 0.000 0.982 75 G CA 0.289 45.337 45.100 -0.087 0.000 0.662 75 G HN 1.012 nan 8.290 nan 0.000 0.527 76 H N 0.325 119.425 119.070 0.051 0.000 2.615 76 H HA 0.299 4.857 4.556 0.003 0.000 0.363 76 H C 1.497 176.862 175.328 0.061 0.000 1.148 76 H CA 0.779 56.863 56.048 0.060 0.000 1.401 76 H CB 1.075 30.882 29.762 0.076 0.000 1.461 76 H HN 0.511 nan 8.280 nan 0.000 0.588 77 K N 1.030 121.545 120.400 0.190 0.000 2.374 77 K HA 0.057 4.379 4.320 0.003 0.000 0.196 77 K C 0.314 177.015 176.600 0.170 0.000 1.023 77 K CA 0.369 56.736 56.287 0.135 0.000 1.103 77 K CB 0.911 33.472 32.500 0.102 0.000 0.848 77 K HN 0.448 nan 8.250 nan 0.000 0.528 78 H N 0.992 120.109 119.070 0.079 0.000 2.865 78 H HA 0.064 4.622 4.556 0.003 0.000 0.362 78 H C 0.219 175.566 175.328 0.031 0.000 1.114 78 H CA 0.071 56.144 56.048 0.041 0.000 1.208 78 H CB 2.440 32.219 29.762 0.028 0.000 1.727 78 H HN 0.129 nan 8.280 nan 0.000 0.534 79 T N 0.517 115.046 114.554 -0.042 0.000 2.915 79 T HA -0.085 4.267 4.350 0.003 0.000 0.269 79 T C 1.850 176.611 174.700 0.102 0.000 1.071 79 T CA 1.334 63.441 62.100 0.012 0.000 1.132 79 T CB -0.386 68.437 68.868 -0.075 0.000 0.878 79 T HN 0.233 nan 8.240 nan 0.000 0.479 80 V N 2.328 122.429 119.914 0.312 0.000 2.358 80 V HA -0.127 3.995 4.120 0.003 0.000 0.246 80 V C 2.566 178.685 176.094 0.043 0.000 1.047 80 V CA 1.919 64.315 62.300 0.160 0.000 1.035 80 V CB -0.670 31.241 31.823 0.147 0.000 0.658 80 V HN 0.424 nan 8.190 nan 0.000 0.452 81 D N 0.219 120.656 120.400 0.060 0.000 2.123 81 D HA -0.150 4.492 4.640 0.003 0.000 0.196 81 D C 2.279 178.403 176.300 -0.293 0.000 0.992 81 D CA 1.972 55.923 54.000 -0.082 0.000 0.833 81 D CB -0.498 40.320 40.800 0.030 0.000 0.954 81 D HN 0.415 nan 8.370 nan 0.000 0.455 82 T N 0.839 115.290 114.554 -0.172 0.000 2.746 82 T HA -0.055 4.297 4.350 0.003 0.000 0.267 82 T C 2.254 176.925 174.700 -0.049 0.000 1.039 82 T CA 0.549 62.553 62.100 -0.161 0.000 1.142 82 T CB -0.162 68.730 68.868 0.039 0.000 0.866 82 T HN 0.163 nan 8.240 nan 0.000 0.444 83 I N 0.566 121.123 120.570 -0.020 0.000 2.252 83 I HA -0.080 4.091 4.170 0.003 0.000 0.245 83 I C 2.200 178.351 176.117 0.057 0.000 1.102 83 I CA 1.201 62.505 61.300 0.006 0.000 1.385 83 I CB -0.331 37.648 38.000 -0.036 0.000 1.064 83 I HN 0.200 nan 8.210 nan 0.000 0.414 84 I N 0.702 121.269 120.570 -0.005 0.000 2.394 84 I HA -0.242 3.930 4.170 0.003 0.000 0.251 84 I C 2.698 178.878 176.117 0.106 0.000 1.136 84 I CA 1.054 62.359 61.300 0.008 0.000 1.425 84 I CB -0.411 37.559 38.000 -0.050 0.000 1.079 84 I HN 0.179 nan 8.210 nan 0.000 0.425 85 A N 0.539 123.365 122.820 0.010 0.000 1.969 85 A HA -0.226 4.096 4.320 0.003 0.000 0.218 85 A C 2.178 179.857 177.584 0.159 0.000 1.169 85 A CA 1.052 53.113 52.037 0.041 0.000 0.635 85 A CB -0.817 18.105 19.000 -0.129 0.000 0.810 85 A HN 0.439 nan 8.150 nan 0.000 0.445 86 F N 0.919 120.915 119.950 0.077 0.000 2.134 86 F HA -0.172 4.357 4.527 0.003 0.000 0.299 86 F C 1.892 177.830 175.800 0.229 0.000 1.097 86 F CA 1.824 59.931 58.000 0.177 0.000 1.264 86 F CB -0.197 38.868 39.000 0.108 0.000 1.001 86 F HN 0.165 nan 8.300 nan 0.000 0.479 87 L N -0.221 121.238 121.223 0.393 0.000 2.046 87 L HA -0.230 4.112 4.340 0.003 0.000 0.208 87 L C 2.133 179.186 176.870 0.305 0.000 1.077 87 L CA 1.857 56.902 54.840 0.342 0.000 0.747 87 L CB -1.029 41.167 42.059 0.228 0.000 0.896 87 L HN 0.131 nan 8.230 nan 0.000 0.432 88 D N -0.040 120.523 120.400 0.272 0.000 2.178 88 D HA -0.143 4.499 4.640 0.003 0.000 0.201 88 D C 2.139 178.355 176.300 -0.140 0.000 0.980 88 D CA 0.783 54.819 54.000 0.061 0.000 0.842 88 D CB 0.185 41.017 40.800 0.053 0.000 0.948 88 D HN 0.012 nan 8.370 nan 0.000 0.472 89 V N -0.029 119.732 119.914 -0.255 0.000 2.255 89 V HA -0.252 3.870 4.120 0.003 0.000 0.247 89 V C 2.109 177.719 176.094 -0.806 0.000 1.051 89 V CA 1.585 63.531 62.300 -0.590 0.000 1.018 89 V CB -0.716 30.460 31.823 -1.078 0.000 0.641 89 V HN 0.210 nan 8.190 nan 0.000 0.445 90 F N 0.225 119.716 119.950 -0.764 0.000 2.126 90 F HA -0.162 4.367 4.527 0.003 0.000 0.299 90 F C 2.626 178.103 175.800 -0.538 0.000 1.096 90 F CA 2.093 59.542 58.000 -0.918 0.000 1.255 90 F CB -0.542 38.153 39.000 -0.508 0.000 0.997 90 F HN -0.024 nan 8.300 nan 0.000 0.479 91 R N 0.530 120.973 120.500 -0.095 0.000 2.105 91 R HA -0.191 4.151 4.340 0.003 0.000 0.239 91 R C 2.366 178.609 176.300 -0.096 0.000 1.135 91 R CA 1.754 57.806 56.100 -0.080 0.000 0.967 91 R CB -0.441 29.762 30.300 -0.163 0.000 0.861 91 R HN 0.368 nan 8.270 nan 0.000 0.442 92 S N -0.625 114.994 115.700 -0.136 0.000 2.474 92 S HA -0.120 4.352 4.470 0.003 0.000 0.235 92 S C 1.480 176.138 174.600 0.098 0.000 0.997 92 S CA 0.469 58.637 58.200 -0.053 0.000 0.949 92 S CB -0.349 62.801 63.200 -0.083 0.000 0.766 92 S HN 0.373 nan 8.310 nan 0.000 0.517 93 Y N 2.096 122.346 120.300 -0.085 0.000 2.483 93 Y HA 0.153 4.705 4.550 0.004 0.000 0.291 93 Y C 2.789 178.673 175.900 -0.027 0.000 1.143 93 Y CA -0.453 57.616 58.100 -0.052 0.000 1.289 93 Y CB -1.482 36.977 38.460 -0.002 0.000 0.983 93 Y HN 0.423 nan 8.280 nan 0.000 0.556 94 A N 0.058 122.952 122.820 0.124 0.000 1.917 94 A HA -0.196 4.126 4.320 0.003 0.000 0.219 94 A C 2.162 179.764 177.584 0.031 0.000 1.182 94 A CA 2.312 54.384 52.037 0.058 0.000 0.633 94 A CB -0.553 18.455 19.000 0.014 0.000 0.819 94 A HN 0.364 nan 8.150 nan 0.000 0.448 95 E N -2.312 117.898 120.200 0.018 0.000 2.447 95 E HA 0.233 4.585 4.350 0.003 0.000 0.204 95 E C 0.783 177.377 176.600 -0.010 0.000 0.977 95 E CA 0.307 56.706 56.400 -0.002 0.000 0.950 95 E CB 0.436 30.127 29.700 -0.014 0.000 0.975 95 E HN 0.602 nan 8.360 nan 0.000 0.496 96 R N 1.132 121.629 120.500 -0.004 0.000 2.855 96 R HA 0.225 4.567 4.340 0.003 0.000 0.261 96 R C -2.988 173.259 176.300 -0.087 0.000 1.826 96 R CA -1.856 54.221 56.100 -0.039 0.000 1.435 96 R CB 1.245 31.523 30.300 -0.037 0.000 1.383 96 R HN 0.128 nan 8.270 nan 0.000 0.583 97 P HA 0.184 nan 4.420 nan 0.000 0.273 97 P C -2.275 174.756 177.300 -0.448 0.000 1.250 97 P CA -1.132 61.724 63.100 -0.407 0.000 0.793 97 P CB 0.823 32.374 31.700 -0.248 0.000 1.011 98 P HA -0.071 nan 4.420 nan 0.000 0.216 98 P C 0.214 177.380 177.300 -0.223 0.000 1.150 98 P CA 1.622 64.482 63.100 -0.400 0.000 0.837 98 P CB -0.105 31.367 31.700 -0.381 0.000 0.786 99 L N -6.539 114.572 121.223 -0.186 0.000 2.502 99 L HA 0.566 4.907 4.340 0.003 0.000 0.253 99 L C -0.538 176.282 176.870 -0.083 0.000 1.070 99 L CA -1.600 53.182 54.840 -0.096 0.000 0.871 99 L CB 0.485 42.525 42.059 -0.033 0.000 1.487 99 L HN -0.433 nan 8.230 nan 0.000 0.408 100 V N 1.883 121.767 119.914 -0.051 0.000 2.644 100 V HA 0.360 4.482 4.120 0.003 0.000 0.305 100 V C 1.385 177.458 176.094 -0.035 0.000 1.053 100 V CA 2.054 64.328 62.300 -0.044 0.000 1.186 100 V CB 0.134 31.936 31.823 -0.036 0.000 0.895 100 V HN 1.636 nan 8.190 nan 0.000 0.490 101 G N 3.318 112.101 108.800 -0.030 0.000 2.176 101 G HA2 0.196 4.158 3.960 0.003 0.000 0.232 101 G HA3 0.196 4.158 3.960 0.003 0.000 0.232 101 G C 1.306 176.205 174.900 -0.002 0.000 0.986 101 G CA 0.356 45.449 45.100 -0.011 0.000 0.643 101 G HN 2.581 nan 8.290 nan 0.000 0.522 102 G N -1.740 107.042 108.800 -0.031 0.000 2.447 102 G HA2 0.219 4.181 3.960 0.003 0.000 0.220 102 G HA3 0.219 4.181 3.960 0.003 0.000 0.220 102 G C 0.580 175.450 174.900 -0.050 0.000 1.261 102 G CA 0.435 45.523 45.100 -0.021 0.000 1.000 102 G HN 1.943 nan 8.290 nan 0.000 0.515 103 C N 3.267 122.598 119.300 0.052 0.000 2.624 103 C HA 0.570 5.032 4.460 0.003 0.000 0.397 103 C C 0.290 175.384 174.990 0.173 0.000 1.331 103 C CA -0.464 58.633 59.018 0.131 0.000 1.716 103 C CB 0.408 28.393 27.740 0.408 0.000 2.452 103 C HN 0.609 nan 8.230 nan 0.000 0.586 104 P HA -0.079 nan 4.420 nan 0.000 0.229 104 P C 1.510 179.004 177.300 0.324 0.000 1.160 104 P CA 1.159 64.373 63.100 0.189 0.000 0.777 104 P CB 0.015 31.767 31.700 0.087 0.000 0.814 105 I N -0.255 120.522 120.570 0.344 0.000 2.193 105 I HA -0.161 4.011 4.170 0.003 0.000 0.240 105 I C 2.499 178.820 176.117 0.341 0.000 1.084 105 I CA 0.890 62.428 61.300 0.395 0.000 1.365 105 I CB -1.842 36.401 38.000 0.404 0.000 1.064 105 I HN -0.032 nan 8.210 nan 0.000 0.410 106 L N 1.821 123.254 121.223 0.350 0.000 1.989 106 L HA -0.209 4.133 4.340 0.003 0.000 0.211 106 L C 2.175 179.174 176.870 0.215 0.000 1.071 106 L CA 2.007 57.010 54.840 0.272 0.000 0.749 106 L CB -1.024 41.200 42.059 0.274 0.000 0.890 106 L HN 0.190 nan 8.230 nan 0.000 0.431 107 N N -0.849 117.981 118.700 0.216 0.000 2.120 107 N HA -0.146 4.596 4.740 0.003 0.000 0.188 107 N C 1.723 177.362 175.510 0.215 0.000 1.024 107 N CA 1.957 55.117 53.050 0.184 0.000 0.852 107 N CB -0.757 37.825 38.487 0.158 0.000 1.003 107 N HN 0.447 nan 8.380 nan 0.000 0.424 108 T N 0.650 115.377 114.554 0.289 0.000 2.904 108 T HA 0.069 4.421 4.350 0.003 0.000 0.267 108 T C 1.949 176.723 174.700 0.123 0.000 1.059 108 T CA 0.954 63.232 62.100 0.296 0.000 1.137 108 T CB -0.223 68.871 68.868 0.378 0.000 0.879 108 T HN 0.308 nan 8.240 nan 0.000 0.467 109 A N 1.628 124.523 122.820 0.124 0.000 1.865 109 A HA -0.065 4.257 4.320 0.003 0.000 0.217 109 A C 2.137 179.755 177.584 0.057 0.000 1.191 109 A CA 1.328 53.406 52.037 0.067 0.000 0.623 109 A CB -0.767 18.292 19.000 0.099 0.000 0.826 109 A HN 0.368 nan 8.150 nan 0.000 0.444 110 I N -0.089 120.532 120.570 0.085 0.000 2.286 110 I HA -0.210 3.962 4.170 0.003 0.000 0.248 110 I C 2.373 178.525 176.117 0.059 0.000 1.115 110 I CA 1.906 63.248 61.300 0.069 0.000 1.392 110 I CB -0.565 37.482 38.000 0.078 0.000 1.065 110 I HN 0.581 nan 8.210 nan 0.000 0.418 111 E N 0.027 120.275 120.200 0.081 0.000 2.046 111 E HA -0.176 4.176 4.350 0.003 0.000 0.190 111 E C 2.292 178.901 176.600 0.014 0.000 0.982 111 E CA 1.421 57.866 56.400 0.075 0.000 0.800 111 E CB -0.020 29.778 29.700 0.164 0.000 0.756 111 E HN 0.519 nan 8.360 nan 0.000 0.449 112 S N 0.843 116.527 115.700 -0.028 0.000 2.470 112 S HA -0.122 4.350 4.470 0.003 0.000 0.225 112 S C 1.542 176.096 174.600 -0.078 0.000 1.006 112 S CA 0.832 58.970 58.200 -0.103 0.000 0.934 112 S CB -0.267 62.812 63.200 -0.201 0.000 0.778 112 S HN 0.399 nan 8.310 nan 0.000 0.517 113 D N 2.161 122.535 120.400 -0.043 0.000 2.158 113 D HA -0.188 4.454 4.640 0.003 0.000 0.197 113 D C 0.815 177.095 176.300 -0.034 0.000 0.995 113 D CA 1.565 55.543 54.000 -0.036 0.000 0.846 113 D CB -0.657 40.136 40.800 -0.012 0.000 0.941 113 D HN 0.485 nan 8.370 nan 0.000 0.456 114 D N -1.287 119.097 120.400 -0.027 0.000 2.501 114 D HA 0.086 4.728 4.640 0.003 0.000 0.224 114 D C 0.882 177.164 176.300 -0.029 0.000 1.202 114 D CA 0.558 54.544 54.000 -0.024 0.000 0.829 114 D CB 0.991 41.784 40.800 -0.011 0.000 1.023 114 D HN 0.458 nan 8.370 nan 0.000 0.499 115 T N -3.368 111.160 114.554 -0.043 0.000 3.010 115 T HA 0.062 4.414 4.350 0.003 0.000 0.252 115 T C 0.611 175.268 174.700 -0.072 0.000 0.963 115 T CA -0.186 61.886 62.100 -0.048 0.000 0.952 115 T CB 0.851 69.695 68.868 -0.039 0.000 1.182 115 T HN -0.128 nan 8.240 nan 0.000 0.495 116 N N 2.315 120.954 118.700 -0.101 0.000 2.607 116 N HA 0.389 5.131 4.740 0.003 0.000 0.271 116 N C -3.184 172.242 175.510 -0.140 0.000 1.142 116 N CA -1.236 51.734 53.050 -0.134 0.000 0.810 116 N CB 2.191 40.559 38.487 -0.198 0.000 1.306 116 N HN 0.058 nan 8.380 nan 0.000 0.536 120 R N 1.394 121.730 120.500 -0.274 0.000 2.091 120 R HA -0.230 4.112 4.340 0.003 0.000 0.238 120 R C 1.830 178.023 176.300 -0.179 0.000 1.136 120 R CA 2.454 58.435 56.100 -0.198 0.000 0.959 120 R CB -0.005 30.217 30.300 -0.130 0.000 0.856 120 R HN 0.387 nan 8.270 nan 0.000 0.437 121 E N -0.042 120.060 120.200 -0.163 0.000 2.106 121 E HA -0.199 4.152 4.350 0.003 0.000 0.192 121 E C 2.070 178.592 176.600 -0.131 0.000 0.984 121 E CA 1.015 57.343 56.400 -0.121 0.000 0.806 121 E CB 0.120 29.764 29.700 -0.094 0.000 0.750 121 E HN 0.325 nan 8.360 nan 0.000 0.458 122 R N -0.223 120.154 120.500 -0.205 0.000 2.075 122 R HA -0.092 4.250 4.340 0.003 0.000 0.232 122 R C 2.424 178.633 176.300 -0.152 0.000 1.126 122 R CA 1.243 57.232 56.100 -0.184 0.000 0.963 122 R CB -0.131 29.970 30.300 -0.331 0.000 0.858 122 R HN 0.097 nan 8.270 nan 0.000 0.435 123 V N 0.910 120.631 119.914 -0.321 0.000 2.295 123 V HA -0.277 3.845 4.120 0.003 0.000 0.246 123 V C 2.438 178.481 176.094 -0.086 0.000 1.049 123 V CA 1.960 64.183 62.300 -0.129 0.000 1.024 123 V CB -0.553 31.182 31.823 -0.146 0.000 0.648 123 V HN 0.330 nan 8.190 nan 0.000 0.447 124 R N 0.361 120.802 120.500 -0.098 0.000 2.091 124 R HA -0.187 4.155 4.340 0.003 0.000 0.238 124 R C 2.270 178.520 176.300 -0.083 0.000 1.136 124 R CA 1.751 57.806 56.100 -0.076 0.000 0.959 124 R CB -0.482 29.781 30.300 -0.062 0.000 0.856 124 R HN 0.480 nan 8.270 nan 0.000 0.437 125 A N 0.258 123.035 122.820 -0.072 0.000 1.908 125 A HA -0.115 4.207 4.320 0.003 0.000 0.218 125 A C 2.261 179.774 177.584 -0.119 0.000 1.181 125 A CA 1.701 53.700 52.037 -0.062 0.000 0.627 125 A CB -0.526 18.459 19.000 -0.024 0.000 0.818 125 A HN 0.241 nan 8.150 nan 0.000 0.445 126 V N 0.100 119.918 119.914 -0.160 0.000 2.307 126 V HA -0.262 3.860 4.120 0.003 0.000 0.245 126 V C 2.414 178.080 176.094 -0.713 0.000 1.045 126 V CA 2.021 64.083 62.300 -0.398 0.000 1.024 126 V CB -0.699 30.894 31.823 -0.384 0.000 0.651 126 V HN 0.577 nan 8.190 nan 0.000 0.449 127 I N 0.285 120.546 120.570 -0.515 0.000 2.208 127 I HA -0.254 3.918 4.170 0.003 0.000 0.245 127 I C 2.208 178.260 176.117 -0.108 0.000 1.097 127 I CA 1.626 62.740 61.300 -0.310 0.000 1.363 127 I CB -0.490 37.466 38.000 -0.074 0.000 1.051 127 I HN 0.314 nan 8.210 nan 0.000 0.413 128 D N 0.642 120.980 120.400 -0.102 0.000 2.178 128 D HA -0.152 4.490 4.640 0.003 0.000 0.202 128 D C 2.092 178.377 176.300 -0.026 0.000 0.974 128 D CA 1.006 54.983 54.000 -0.038 0.000 0.841 128 D CB -0.145 40.635 40.800 -0.034 0.000 0.953 128 D HN 0.452 nan 8.370 nan 0.000 0.478 129 E N -0.181 119.971 120.200 -0.080 0.000 2.047 129 E HA -0.150 4.202 4.350 0.003 0.000 0.191 129 E C 2.088 178.751 176.600 0.105 0.000 0.987 129 E CA 0.596 56.985 56.400 -0.018 0.000 0.799 129 E CB -0.129 29.537 29.700 -0.056 0.000 0.752 129 E HN 0.345 nan 8.360 nan 0.000 0.449 130 W N 1.424 122.724 121.300 0.000 0.000 2.335 130 W HA -0.110 4.551 4.660 0.003 0.000 0.311 130 W C 2.254 178.701 176.519 -0.119 0.000 1.213 130 W CA 0.716 58.044 57.345 -0.028 0.000 1.274 130 W CB -0.966 28.558 29.460 0.107 0.000 1.148 130 W HN 0.079 nan 8.180 nan 0.000 0.498 131 R N -0.052 120.547 120.500 0.164 0.000 2.081 131 R HA -0.186 4.155 4.340 0.003 0.000 0.235 131 R C 2.009 178.315 176.300 0.010 0.000 1.131 131 R CA 1.865 57.996 56.100 0.052 0.000 0.960 131 R CB -0.657 29.673 30.300 0.051 0.000 0.856 131 R HN 0.018 nan 8.270 nan 0.000 0.436 132 E N 0.088 120.303 120.200 0.025 0.000 2.077 132 E HA -0.140 4.212 4.350 0.003 0.000 0.193 132 E C 1.707 178.310 176.600 0.005 0.000 0.989 132 E CA 1.861 58.268 56.400 0.013 0.000 0.800 132 E CB -0.111 29.601 29.700 0.019 0.000 0.746 132 E HN 0.155 nan 8.360 nan 0.000 0.452 133 T N 1.002 115.566 114.554 0.018 0.000 2.652 133 T HA -0.151 4.201 4.350 0.003 0.000 0.267 133 T C 1.664 176.324 174.700 -0.067 0.000 1.039 133 T CA 1.423 63.524 62.100 0.002 0.000 1.153 133 T CB -0.189 68.707 68.868 0.046 0.000 0.863 133 T HN 0.116 nan 8.240 nan 0.000 0.428 134 I N 1.102 121.583 120.570 -0.148 0.000 2.226 134 I HA -0.078 4.094 4.170 0.003 0.000 0.245 134 I C 2.575 178.636 176.117 -0.094 0.000 1.100 134 I CA 1.250 62.439 61.300 -0.184 0.000 1.374 134 I CB -1.075 36.770 38.000 -0.258 0.000 1.057 134 I HN 0.229 nan 8.210 nan 0.000 0.413 135 R N 0.477 120.941 120.500 -0.061 0.000 2.091 135 R HA -0.169 4.173 4.340 0.003 0.000 0.238 135 R C 2.215 178.497 176.300 -0.030 0.000 1.136 135 R CA 2.155 58.233 56.100 -0.037 0.000 0.959 135 R CB -0.172 30.116 30.300 -0.021 0.000 0.856 135 R HN 0.287 nan 8.270 nan 0.000 0.437 136 T N 1.549 116.089 114.554 -0.023 0.000 2.746 136 T HA -0.101 4.251 4.350 0.003 0.000 0.267 136 T C 1.831 176.519 174.700 -0.019 0.000 1.039 136 T CA 1.311 63.403 62.100 -0.013 0.000 1.142 136 T CB -0.109 68.759 68.868 -0.000 0.000 0.866 136 T HN 0.181 nan 8.240 nan 0.000 0.444 137 L N 0.596 121.803 121.223 -0.027 0.000 2.056 137 L HA -0.073 4.269 4.340 0.003 0.000 0.207 137 L C 2.658 179.505 176.870 -0.039 0.000 1.078 137 L CA 0.818 55.641 54.840 -0.029 0.000 0.749 137 L CB -0.637 41.403 42.059 -0.032 0.000 0.901 137 L HN 0.139 nan 8.230 nan 0.000 0.433 138 V N -0.694 119.193 119.914 -0.044 0.000 2.295 138 V HA -0.262 3.860 4.120 0.003 0.000 0.246 138 V C 2.568 178.640 176.094 -0.038 0.000 1.049 138 V CA 1.473 63.747 62.300 -0.043 0.000 1.024 138 V CB -0.512 31.286 31.823 -0.043 0.000 0.648 138 V HN 0.469 nan 8.190 nan 0.000 0.447 139 Q N -0.263 119.519 119.800 -0.031 0.000 2.124 139 Q HA -0.159 4.182 4.340 0.003 0.000 0.202 139 Q C 2.344 178.326 176.000 -0.030 0.000 0.977 139 Q CA 2.078 57.865 55.803 -0.027 0.000 0.850 139 Q CB -1.056 27.670 28.738 -0.020 0.000 0.901 139 Q HN 0.623 nan 8.270 nan 0.000 0.429 140 T N 0.573 115.108 114.554 -0.032 0.000 2.684 140 T HA -0.126 4.226 4.350 0.003 0.000 0.267 140 T C 1.808 176.473 174.700 -0.058 0.000 1.036 140 T CA 1.541 63.618 62.100 -0.037 0.000 1.148 140 T CB -0.556 68.294 68.868 -0.030 0.000 0.863 140 T HN 0.570 nan 8.240 nan 0.000 0.436 141 G N 0.969 109.727 108.800 -0.069 0.000 2.422 141 G HA2 -0.115 3.846 3.960 0.003 0.000 0.218 141 G HA3 -0.115 3.846 3.960 0.003 0.000 0.218 141 G C 1.542 176.396 174.900 -0.077 0.000 1.146 141 G CA 0.423 45.464 45.100 -0.098 0.000 0.769 141 G HN 0.485 nan 8.290 nan 0.000 0.547 142 I N 1.346 121.884 120.570 -0.053 0.000 2.179 142 I HA -0.162 4.009 4.170 0.003 0.000 0.242 142 I C 3.286 179.380 176.117 -0.039 0.000 1.088 142 I CA 0.974 62.249 61.300 -0.041 0.000 1.357 142 I CB -0.217 37.764 38.000 -0.031 0.000 1.051 142 I HN 0.235 nan 8.210 nan 0.000 0.409 143 A N 0.727 123.525 122.820 -0.038 0.000 1.978 143 A HA -0.193 4.129 4.320 0.003 0.000 0.220 143 A C 2.289 179.850 177.584 -0.039 0.000 1.170 143 A CA 1.534 53.551 52.037 -0.033 0.000 0.636 143 A CB -0.540 18.443 19.000 -0.028 0.000 0.810 143 A HN 0.374 nan 8.150 nan 0.000 0.448 144 R N -1.636 118.831 120.500 -0.056 0.000 2.310 144 R HA 0.210 4.552 4.340 0.003 0.000 0.202 144 R C 1.237 177.501 176.300 -0.061 0.000 0.933 144 R CA 0.500 56.561 56.100 -0.065 0.000 1.054 144 R CB -0.052 30.186 30.300 -0.105 0.000 0.985 144 R HN 0.671 nan 8.270 nan 0.000 0.489 145 G N 1.404 110.174 108.800 -0.050 0.000 2.153 145 G HA2 -0.313 3.649 3.960 0.003 0.000 0.252 145 G HA3 -0.313 3.649 3.960 0.003 0.000 0.252 145 G C 0.487 175.366 174.900 -0.035 0.000 0.994 145 G CA 0.572 45.651 45.100 -0.035 0.000 0.698 145 G HN 0.460 nan 8.290 nan 0.000 0.521 146 E N -0.957 119.197 120.200 -0.077 0.000 2.340 146 E HA 0.317 4.669 4.350 0.003 0.000 0.194 146 E C 0.967 177.563 176.600 -0.007 0.000 0.996 146 E CA 0.373 56.725 56.400 -0.080 0.000 0.869 146 E CB 0.599 30.057 29.700 -0.403 0.000 0.835 146 E HN 0.617 nan 8.360 nan 0.000 0.493 147 I N 1.291 121.840 120.570 -0.035 0.000 2.545 147 I HA 0.253 4.425 4.170 0.003 0.000 0.292 147 I C -0.224 175.873 176.117 -0.034 0.000 1.040 147 I CA -0.930 60.351 61.300 -0.031 0.000 1.068 147 I CB 2.036 40.011 38.000 -0.042 0.000 1.251 147 I HN -0.168 nan 8.210 nan 0.000 0.424 148 R N 6.023 126.501 120.500 -0.038 0.000 2.538 148 R HA 0.059 4.401 4.340 0.003 0.000 0.282 148 R C -1.576 174.706 176.300 -0.030 0.000 1.009 148 R CA -1.101 54.979 56.100 -0.034 0.000 1.063 148 R CB 0.211 30.487 30.300 -0.040 0.000 0.945 148 R HN 0.347 nan 8.270 nan 0.000 0.414 149 P HA -0.133 nan 4.420 nan 0.000 0.221 149 P C 0.079 177.369 177.300 -0.017 0.000 1.145 149 P CA 1.162 64.250 63.100 -0.020 0.000 0.795 149 P CB 0.302 31.993 31.700 -0.016 0.000 0.775 150 E N -0.954 119.236 120.200 -0.016 0.000 2.481 150 E HA 0.016 4.367 4.350 0.003 0.000 0.195 150 E C 0.332 176.926 176.600 -0.010 0.000 1.047 150 E CA 0.036 56.430 56.400 -0.011 0.000 0.867 150 E CB -0.501 29.194 29.700 -0.008 0.000 0.858 150 E HN 0.040 nan 8.360 nan 0.000 0.513 151 V N 2.631 122.534 119.914 -0.018 0.000 2.485 151 V HA -0.059 4.063 4.120 0.003 0.000 0.287 151 V C 0.339 176.428 176.094 -0.009 0.000 1.022 151 V CA -0.023 62.267 62.300 -0.017 0.000 1.067 151 V CB 0.582 32.384 31.823 -0.036 0.000 0.967 151 V HN 0.147 nan 8.190 nan 0.000 0.479 152 D N 4.439 124.841 120.400 0.004 0.000 2.365 152 D HA 0.334 4.976 4.640 0.003 0.000 0.237 152 D C 0.859 177.160 176.300 0.002 0.000 1.190 152 D CA 0.260 54.263 54.000 0.004 0.000 0.867 152 D CB 1.833 42.640 40.800 0.012 0.000 1.050 152 D HN 0.569 nan 8.370 nan 0.000 0.491 153 A N 4.083 126.898 122.820 -0.008 0.000 1.877 153 A HA -0.220 4.102 4.320 0.003 0.000 0.216 153 A C 1.846 179.421 177.584 -0.015 0.000 1.186 153 A CA 1.686 53.712 52.037 -0.018 0.000 0.620 153 A CB -0.318 18.668 19.000 -0.024 0.000 0.822 153 A HN 0.626 nan 8.150 nan 0.000 0.443 154 D N -1.129 119.267 120.400 -0.007 0.000 2.178 154 D HA -0.085 4.557 4.640 0.003 0.000 0.202 154 D C 2.204 178.508 176.300 0.007 0.000 0.974 154 D CA 0.990 54.989 54.000 -0.001 0.000 0.841 154 D CB -0.062 40.740 40.800 0.003 0.000 0.953 154 D HN 0.420 nan 8.370 nan 0.000 0.478 155 R N -0.442 120.064 120.500 0.011 0.000 2.081 155 R HA -0.092 4.250 4.340 0.003 0.000 0.235 155 R C 2.188 178.504 176.300 0.026 0.000 1.131 155 R CA 0.865 56.977 56.100 0.019 0.000 0.960 155 R CB -0.446 29.868 30.300 0.023 0.000 0.856 155 R HN 0.224 nan 8.270 nan 0.000 0.436 156 L N 0.882 122.122 121.223 0.029 0.000 2.046 156 L HA -0.111 4.231 4.340 0.003 0.000 0.208 156 L C 2.244 179.117 176.870 0.006 0.000 1.077 156 L CA 1.977 56.842 54.840 0.041 0.000 0.747 156 L CB -0.680 41.397 42.059 0.029 0.000 0.896 156 L HN 0.137 nan 8.230 nan 0.000 0.432 157 A N -0.494 122.313 122.820 -0.021 0.000 1.877 157 A HA -0.175 4.147 4.320 0.003 0.000 0.216 157 A C 2.259 179.849 177.584 0.009 0.000 1.186 157 A CA 2.085 54.094 52.037 -0.046 0.000 0.620 157 A CB -0.947 18.026 19.000 -0.045 0.000 0.822 157 A HN 0.503 nan 8.150 nan 0.000 0.443 158 L N -1.067 120.173 121.223 0.028 0.000 2.093 158 L HA -0.134 4.208 4.340 0.003 0.000 0.208 158 L C 2.538 179.429 176.870 0.034 0.000 1.085 158 L CA 0.958 55.826 54.840 0.047 0.000 0.755 158 L CB -0.514 41.568 42.059 0.038 0.000 0.904 158 L HN 0.478 nan 8.230 nan 0.000 0.435 159 L N 0.210 121.445 121.223 0.020 0.000 2.017 159 L HA -0.207 4.135 4.340 0.003 0.000 0.208 159 L C 2.345 179.220 176.870 0.008 0.000 1.073 159 L CA 1.770 56.614 54.840 0.008 0.000 0.745 159 L CB -0.340 41.719 42.059 0.001 0.000 0.894 159 L HN 0.063 nan 8.230 nan 0.000 0.432 160 I N -0.617 119.964 120.570 0.019 0.000 2.127 160 I HA -0.361 3.811 4.170 0.003 0.000 0.241 160 I C 2.413 178.525 176.117 -0.008 0.000 1.075 160 I CA 1.926 63.240 61.300 0.024 0.000 1.334 160 I CB -0.290 37.729 38.000 0.033 0.000 1.040 160 I HN 0.269 nan 8.210 nan 0.000 0.405 161 I N 0.484 121.078 120.570 0.041 0.000 2.226 161 I HA -0.296 3.876 4.170 0.003 0.000 0.245 161 I C 2.774 178.872 176.117 -0.032 0.000 1.100 161 I CA 1.354 62.681 61.300 0.045 0.000 1.374 161 I CB -0.542 37.616 38.000 0.263 0.000 1.057 161 I HN 0.200 nan 8.210 nan 0.000 0.413 162 A N 0.204 123.029 122.820 0.009 0.000 1.858 162 A HA -0.113 4.209 4.320 0.003 0.000 0.216 162 A C 1.702 179.259 177.584 -0.045 0.000 1.190 162 A CA 1.691 53.729 52.037 0.001 0.000 0.617 162 A CB -1.075 17.931 19.000 0.010 0.000 0.827 162 A HN 0.378 nan 8.150 nan 0.000 0.443 166 G N 1.771 110.562 108.800 -0.014 0.000 2.442 166 G HA2 -0.197 3.764 3.960 0.003 0.000 0.219 166 G HA3 -0.197 3.764 3.960 0.003 0.000 0.219 166 G C 1.542 176.453 174.900 0.018 0.000 1.141 166 G CA 1.710 46.818 45.100 0.012 0.000 0.763 166 G HN 0.323 nan 8.290 nan 0.000 0.554 167 A N -0.019 122.801 122.820 -0.001 0.000 1.930 167 A HA 0.321 4.643 4.320 0.003 0.000 0.217 167 A C 1.642 179.257 177.584 0.051 0.000 1.175 167 A CA 0.715 52.765 52.037 0.021 0.000 0.627 167 A CB -0.433 18.575 19.000 0.014 0.000 0.815 167 A HN 0.224 nan 8.150 nan 0.000 0.443 171 A N 0.636 123.481 122.820 0.042 0.000 1.933 171 A HA -0.136 4.186 4.320 0.003 0.000 0.218 171 A C 2.105 179.710 177.584 0.035 0.000 1.175 171 A CA 1.758 53.815 52.037 0.034 0.000 0.628 171 A CB -0.351 18.674 19.000 0.041 0.000 0.814 171 A HN 0.361 nan 8.150 nan 0.000 0.444 172 R N -1.403 119.125 120.500 0.048 0.000 2.073 172 R HA 0.001 4.343 4.340 0.003 0.000 0.229 172 R C 1.977 178.296 176.300 0.032 0.000 1.120 172 R CA 1.335 57.459 56.100 0.041 0.000 0.967 172 R CB -0.418 29.913 30.300 0.051 0.000 0.862 172 R HN 0.500 nan 8.270 nan 0.000 0.436 173 I N 0.959 121.549 120.570 0.034 0.000 2.353 173 I HA -0.163 4.008 4.170 0.003 0.000 0.248 173 I C 1.788 177.918 176.117 0.022 0.000 1.119 173 I CA 1.305 62.621 61.300 0.028 0.000 1.417 173 I CB 0.088 38.106 38.000 0.030 0.000 1.078 173 I HN 0.075 nan 8.210 nan 0.000 0.421 174 L N -0.290 120.946 121.223 0.021 0.000 2.492 174 L HA 0.040 4.382 4.340 0.003 0.000 0.223 174 L C 0.415 177.292 176.870 0.012 0.000 1.132 174 L CA 0.315 55.164 54.840 0.016 0.000 0.850 174 L CB -0.538 41.531 42.059 0.017 0.000 0.966 174 L HN 0.243 nan 8.230 nan 0.000 0.454 175 E N 0.215 120.422 120.200 0.012 0.000 2.416 175 E HA -0.209 4.143 4.350 0.003 0.000 0.249 175 E C 0.174 176.775 176.600 0.002 0.000 1.124 175 E CA 0.664 57.069 56.400 0.008 0.000 0.732 175 E CB -1.408 28.296 29.700 0.007 0.000 1.286 175 E HN 0.373 nan 8.360 nan 0.000 0.394 176 T N -2.749 111.805 114.554 -0.000 0.000 2.982 176 T HA 0.604 4.956 4.350 0.003 0.000 0.321 176 T C 0.480 175.168 174.700 -0.020 0.000 1.229 176 T CA 0.023 62.116 62.100 -0.012 0.000 1.044 176 T CB 1.647 70.505 68.868 -0.017 0.000 1.184 176 T HN 0.184 nan 8.240 nan 0.000 0.477 177 A N 2.690 125.491 122.820 -0.033 0.000 2.168 177 A HA 0.137 4.459 4.320 0.003 0.000 0.215 177 A C 2.111 179.644 177.584 -0.084 0.000 1.152 177 A CA 1.933 53.945 52.037 -0.042 0.000 0.716 177 A CB -1.003 17.970 19.000 -0.046 0.000 0.794 177 A HN 0.907 nan 8.150 nan 0.000 0.465 178 T N 1.210 115.692 114.554 -0.121 0.000 2.699 178 T HA -0.108 4.244 4.350 0.003 0.000 0.268 178 T C -0.237 174.276 174.700 -0.312 0.000 1.036 178 T CA 2.012 63.950 62.100 -0.270 0.000 1.147 178 T CB -1.058 67.671 68.868 -0.230 0.000 0.862 178 T HN 0.425 nan 8.240 nan 0.000 0.446 179 P HA 0.036 nan 4.420 nan 0.000 0.217 179 P C 1.514 178.826 177.300 0.020 0.000 1.150 179 P CA 0.800 63.898 63.100 -0.003 0.000 0.832 179 P CB -0.159 31.558 31.700 0.028 0.000 0.787 180 L N -0.653 120.570 121.223 0.001 0.000 2.093 180 L HA -0.148 4.194 4.340 0.003 0.000 0.208 180 L C 2.367 179.272 176.870 0.058 0.000 1.085 180 L CA 1.500 56.360 54.840 0.034 0.000 0.755 180 L CB -0.723 41.352 42.059 0.026 0.000 0.904 180 L HN 0.003 nan 8.230 nan 0.000 0.435 181 E N -1.042 119.149 120.200 -0.016 0.000 2.072 181 E HA -0.213 4.139 4.350 0.003 0.000 0.191 181 E C 2.164 178.849 176.600 0.142 0.000 0.985 181 E CA 0.993 57.399 56.400 0.010 0.000 0.801 181 E CB -0.072 29.571 29.700 -0.095 0.000 0.750 181 E HN 0.501 nan 8.360 nan 0.000 0.452 182 H N 0.384 119.508 119.070 0.091 0.000 2.321 182 H HA -0.023 4.534 4.556 0.003 0.000 0.300 182 H C 2.133 177.528 175.328 0.112 0.000 1.087 182 H CA 1.387 57.487 56.048 0.087 0.000 1.319 182 H CB -0.613 29.174 29.762 0.041 0.000 1.379 182 H HN 0.212 nan 8.280 nan 0.000 0.501 183 A N 0.699 123.657 122.820 0.230 0.000 1.858 183 A HA -0.248 4.074 4.320 0.003 0.000 0.216 183 A C 2.373 180.067 177.584 0.184 0.000 1.190 183 A CA 1.726 53.862 52.037 0.165 0.000 0.617 183 A CB -1.256 17.801 19.000 0.095 0.000 0.827 183 A HN 0.490 nan 8.150 nan 0.000 0.443 184 Y N 1.799 122.148 120.300 0.081 0.000 2.081 184 Y HA -0.313 4.239 4.550 0.003 0.000 0.280 184 Y C 2.957 178.909 175.900 0.087 0.000 1.163 184 Y CA 3.208 61.349 58.100 0.069 0.000 1.135 184 Y CB -0.759 37.725 38.460 0.041 0.000 0.970 184 Y HN 0.465 nan 8.280 nan 0.000 0.498 185 T N -2.418 112.267 114.554 0.219 0.000 2.746 185 T HA -0.287 4.065 4.350 0.003 0.000 0.267 185 T C 1.765 176.491 174.700 0.045 0.000 1.039 185 T CA 1.800 63.974 62.100 0.122 0.000 1.142 185 T CB -1.045 67.960 68.868 0.228 0.000 0.866 185 T HN 0.671 nan 8.240 nan 0.000 0.444 186 H N 1.542 120.624 119.070 0.019 0.000 2.290 186 H HA 0.072 4.630 4.556 0.003 0.000 0.298 186 H C 2.060 177.389 175.328 0.001 0.000 1.087 186 H CA 1.889 57.938 56.048 0.003 0.000 1.291 186 H CB -0.638 29.120 29.762 -0.006 0.000 1.369 186 H HN 0.348 nan 8.280 nan 0.000 0.492 187 L N -0.439 120.726 121.223 -0.096 0.000 2.093 187 L HA -0.069 4.273 4.340 0.003 0.000 0.208 187 L C 2.867 179.646 176.870 -0.152 0.000 1.085 187 L CA 0.861 55.633 54.840 -0.113 0.000 0.755 187 L CB -0.653 41.397 42.059 -0.016 0.000 0.904 187 L HN 0.449 nan 8.230 nan 0.000 0.435 188 A N -0.330 122.313 122.820 -0.295 0.000 1.902 188 A HA -0.201 4.121 4.320 0.003 0.000 0.217 188 A C 2.358 179.831 177.584 -0.185 0.000 1.181 188 A CA 2.388 54.236 52.037 -0.315 0.000 0.623 188 A CB -0.852 17.823 19.000 -0.542 0.000 0.818 188 A HN 0.380 nan 8.150 nan 0.000 0.443 189 T N -1.642 112.823 114.554 -0.148 0.000 2.770 189 T HA -0.123 4.228 4.350 0.003 0.000 0.263 189 T C 1.818 176.461 174.700 -0.094 0.000 1.039 189 T CA 1.532 63.574 62.100 -0.096 0.000 1.142 189 T CB -0.437 68.399 68.868 -0.054 0.000 0.868 189 T HN 0.596 nan 8.240 nan 0.000 0.435 190 Y N 1.838 121.976 120.300 -0.270 0.000 2.128 190 Y HA -0.110 4.442 4.550 0.003 0.000 0.284 190 Y C 1.959 177.764 175.900 -0.160 0.000 1.154 190 Y CA 0.929 58.880 58.100 -0.248 0.000 1.149 190 Y CB -0.627 37.607 38.460 -0.377 0.000 0.976 190 Y HN 0.172 nan 8.280 nan 0.000 0.505 191 I N -0.488 119.872 120.570 -0.350 0.000 2.226 191 I HA -0.318 3.854 4.170 0.003 0.000 0.245 191 I C 2.226 178.178 176.117 -0.275 0.000 1.100 191 I CA 1.906 62.977 61.300 -0.382 0.000 1.374 191 I CB -0.664 37.220 38.000 -0.193 0.000 1.057 191 I HN 0.219 nan 8.210 nan 0.000 0.413 192 T N -0.048 114.389 114.554 -0.195 0.000 2.821 192 T HA -0.151 4.201 4.350 0.003 0.000 0.267 192 T C 1.872 176.488 174.700 -0.140 0.000 1.046 192 T CA 1.062 63.074 62.100 -0.147 0.000 1.139 192 T CB -0.072 68.727 68.868 -0.115 0.000 0.871 192 T HN 0.297 nan 8.240 nan 0.000 0.454 193 Q N 0.584 120.291 119.800 -0.154 0.000 2.204 193 Q HA 0.135 4.477 4.340 0.003 0.000 0.198 193 Q C 2.010 177.923 176.000 -0.144 0.000 0.946 193 Q CA 1.010 56.742 55.803 -0.118 0.000 0.859 193 Q CB 0.064 28.758 28.738 -0.074 0.000 0.946 193 Q HN 0.619 nan 8.270 nan 0.000 0.474 194 Q N -0.884 118.761 119.800 -0.259 0.000 2.280 194 Q HA 0.143 4.485 4.340 0.003 0.000 0.244 194 Q C 1.729 177.559 176.000 -0.284 0.000 0.847 194 Q CA 0.142 55.786 55.803 -0.265 0.000 0.945 194 Q CB 1.225 29.779 28.738 -0.307 0.000 1.115 194 Q HN 0.047 nan 8.270 nan 0.000 0.513 195 V N 0.417 120.131 119.914 -0.334 0.000 2.788 195 V HA 0.057 4.178 4.120 0.003 0.000 0.241 195 V C 1.026 177.044 176.094 -0.128 0.000 1.083 195 V CA 0.280 62.439 62.300 -0.235 0.000 1.103 195 V CB 0.191 31.846 31.823 -0.280 0.000 0.800 195 V HN 0.126 nan 8.190 nan 0.000 0.476 196 R N 0.519 120.951 120.500 -0.113 0.000 2.489 196 R HA 0.115 4.457 4.340 0.003 0.000 0.287 196 R C 0.792 177.074 176.300 -0.030 0.000 1.053 196 R CA 0.034 56.112 56.100 -0.036 0.000 1.036 196 R CB 0.759 31.032 30.300 -0.046 0.000 0.966 196 R HN 0.222 nan 8.270 nan 0.000 0.432 197 L N 3.937 125.164 121.223 0.007 0.000 2.347 197 L HA 0.470 4.812 4.340 0.003 0.000 0.196 197 L C -0.138 176.743 176.870 0.018 0.000 1.072 197 L CA 1.604 56.444 54.840 -0.001 0.000 0.817 197 L CB 0.257 42.313 42.059 -0.005 0.000 1.029 197 L HN 0.768 nan 8.230 nan 0.000 0.478 198 A N 0.000 122.857 122.820 0.061 0.000 2.254 198 A HA 0.000 4.322 4.320 0.003 0.000 0.244 198 A CA 0.000 52.083 52.037 0.076 0.000 0.836 198 A CB 0.000 19.028 19.000 0.047 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486