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 3ku6_1_A DATA FIRST_RESID 9 DATA SEQUENCE PGDQICIGYH ANNSTEKVDT ILERNVTVTH AKDILEKTHN GKLcLNGIPP DATA SEQUENCE LELGDcSIAG WLLGNPEcDR LLVPEWSYIM EKENPRGLcY PGSFNDYEEL DATA SEQUENCE KHLLSSVEKV KILPKXDRWT QHTTTGGSRA cAVSGNPSFF RNMVWLTEKG DATA SEQUENCE SNYPVAKGSY NNTSGEQMLI IWGVHHPNDE TEQRTLYQNV GTYVSVGTST DATA SEQUENCE LNKRSTPEIA TRPKVNGLGG RMEFSWTLLD MWDTINFEST GNLIAPEYGF DATA SEQUENCE KISKGSSGIM KTEGTLENcE TKcQTPLGAI NTTLPFHNVH PLTIGEcPKY DATA SEQUENCE VKSEKLVLAT GLRNVP 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.299 177.300 -0.001 0.000 1.155 9 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 10 G N 0.163 108.962 108.800 -0.001 0.000 3.015 10 G HA2 0.602 4.563 3.960 0.002 0.000 0.281 10 G HA3 0.602 4.563 3.960 0.002 0.000 0.281 10 G C -1.183 173.717 174.900 -0.001 0.000 1.386 10 G CA -0.665 44.434 45.100 -0.001 0.000 0.959 10 G HN 0.486 nan 8.290 nan 0.000 0.522 11 D N 0.368 120.767 120.400 -0.001 0.000 2.506 11 D HA 0.213 4.854 4.640 0.002 0.000 0.234 11 D C 0.230 176.530 176.300 -0.001 0.000 1.143 11 D CA 0.963 54.962 54.000 -0.001 0.000 0.871 11 D CB 0.837 41.637 40.800 -0.000 0.000 1.190 11 D HN 0.244 nan 8.370 nan 0.000 0.459 12 Q N 0.502 120.302 119.800 -0.001 0.000 2.397 12 Q HA 0.658 4.999 4.340 0.002 0.000 0.275 12 Q C -0.772 175.227 176.000 -0.001 0.000 1.090 12 Q CA -0.776 55.026 55.803 -0.001 0.000 0.809 12 Q CB 3.007 31.743 28.738 -0.003 0.000 1.362 12 Q HN 0.443 nan 8.270 nan 0.000 0.431 13 I N 0.827 121.397 120.570 0.000 0.000 2.545 13 I HA 0.529 4.700 4.170 0.002 0.000 0.292 13 I C -1.401 174.717 176.117 0.001 0.000 1.040 13 I CA -0.596 60.704 61.300 0.001 0.000 1.068 13 I CB 1.248 39.250 38.000 0.003 0.000 1.251 13 I HN 0.694 nan 8.210 nan 0.000 0.424 14 C N 7.132 126.431 119.300 -0.001 0.000 2.507 14 C HA 0.616 5.078 4.460 0.002 0.000 0.319 14 C C -0.366 174.625 174.990 0.001 0.000 1.208 14 C CA -0.774 58.242 59.018 -0.003 0.000 1.619 14 C CB 1.315 29.047 27.740 -0.013 0.000 2.230 14 C HN 0.421 nan 8.230 nan 0.000 0.492 15 I N 2.425 123.001 120.570 0.009 0.000 2.437 15 I HA 0.765 4.936 4.170 0.002 0.000 0.298 15 I C 0.639 176.768 176.117 0.020 0.000 0.984 15 I CA 0.540 61.854 61.300 0.023 0.000 1.214 15 I CB 0.958 38.981 38.000 0.039 0.000 1.365 15 I HN 0.972 nan 8.210 nan 0.000 0.469 16 G N 5.126 113.943 108.800 0.028 0.000 2.606 16 G HA2 0.638 4.599 3.960 0.002 0.000 0.300 16 G HA3 0.638 4.599 3.960 0.002 0.000 0.300 16 G C -2.058 172.885 174.900 0.071 0.000 1.360 16 G CA -0.498 44.587 45.100 -0.025 0.000 0.783 16 G HN 0.507 nan 8.290 nan 0.000 0.484 17 Y N -1.939 118.387 120.300 0.043 0.000 2.581 17 Y HA 0.775 5.326 4.550 0.001 0.000 0.345 17 Y C -0.151 175.807 175.900 0.097 0.000 1.036 17 Y CA -1.583 56.559 58.100 0.070 0.000 1.042 17 Y CB 0.950 39.446 38.460 0.060 0.000 1.289 17 Y HN 0.788 nan 8.280 nan 0.000 0.471 18 H N 1.346 120.538 119.070 0.204 0.000 2.897 18 H HA 0.568 5.125 4.556 0.002 0.000 0.347 18 H C -0.844 174.581 175.328 0.162 0.000 1.068 18 H CA 0.628 56.758 56.048 0.137 0.000 1.426 18 H CB 0.543 30.394 29.762 0.149 0.000 1.410 18 H HN 1.012 nan 8.280 nan 0.000 0.597 19 A N 4.408 126.953 122.820 -0.459 0.000 2.527 19 A HA 0.599 4.920 4.320 0.002 0.000 0.293 19 A C -0.906 176.308 177.584 -0.617 0.000 1.117 19 A CA -0.354 51.436 52.037 -0.411 0.000 0.723 19 A CB 1.544 20.451 19.000 -0.155 0.000 1.313 19 A HN 1.000 nan 8.150 nan 0.000 0.411 20 N N -0.992 117.493 118.700 -0.358 0.000 3.522 20 N HA 0.240 4.981 4.740 0.002 0.000 0.328 20 N C -0.490 174.949 175.510 -0.120 0.000 1.623 20 N CA -0.117 52.798 53.050 -0.225 0.000 0.812 20 N CB 0.013 38.401 38.487 -0.165 0.000 2.008 20 N HN 0.419 nan 8.380 nan 0.000 0.601 21 N N -1.432 117.221 118.700 -0.078 0.000 2.314 21 N HA 0.117 4.859 4.740 0.002 0.000 0.200 21 N C -0.418 175.060 175.510 -0.054 0.000 1.135 21 N CA -0.298 52.720 53.050 -0.054 0.000 0.835 21 N CB -0.097 38.370 38.487 -0.033 0.000 0.989 21 N HN 0.477 nan 8.380 nan 0.000 0.478 22 S N 0.116 115.770 115.700 -0.075 0.000 2.549 22 S HA 0.144 4.615 4.470 0.002 0.000 0.283 22 S C 0.932 175.503 174.600 -0.049 0.000 1.320 22 S CA 0.074 58.231 58.200 -0.072 0.000 1.058 22 S CB 0.267 63.398 63.200 -0.115 0.000 0.882 22 S HN 0.513 nan 8.310 nan 0.000 0.498 23 T N 1.070 115.603 114.554 -0.035 0.000 3.132 23 T HA 0.292 4.643 4.350 0.002 0.000 0.274 23 T C -0.192 174.496 174.700 -0.019 0.000 1.011 23 T CA -0.568 61.517 62.100 -0.024 0.000 0.899 23 T CB -0.011 68.846 68.868 -0.019 0.000 1.089 23 T HN 0.549 nan 8.240 nan 0.000 0.543 24 E N 2.199 122.386 120.200 -0.022 0.000 2.415 24 E HA 0.303 4.654 4.350 0.002 0.000 0.263 24 E C -0.410 176.185 176.600 -0.009 0.000 0.995 24 E CA 0.292 56.684 56.400 -0.013 0.000 0.915 24 E CB 0.856 30.550 29.700 -0.010 0.000 0.951 24 E HN 0.446 nan 8.360 nan 0.000 0.449 25 K N 0.769 121.165 120.400 -0.007 0.000 2.203 25 K HA 0.519 4.840 4.320 0.002 0.000 0.251 25 K C -0.426 176.171 176.600 -0.005 0.000 0.944 25 K CA -0.772 55.511 56.287 -0.007 0.000 0.829 25 K CB 1.876 34.371 32.500 -0.009 0.000 1.125 25 K HN 0.363 nan 8.250 nan 0.000 0.430 26 V N -2.100 117.811 119.914 -0.006 0.000 3.078 26 V HA 0.634 4.755 4.120 0.002 0.000 0.311 26 V C -1.272 174.815 176.094 -0.012 0.000 1.138 26 V CA -0.950 61.345 62.300 -0.008 0.000 1.007 26 V CB 2.248 34.069 31.823 -0.002 0.000 1.045 26 V HN 0.581 nan 8.190 nan 0.000 0.432 27 D N 1.568 121.958 120.400 -0.017 0.000 2.269 27 D HA 0.765 5.407 4.640 0.002 0.000 0.244 27 D C 0.106 176.395 176.300 -0.019 0.000 0.992 27 D CA 0.088 54.077 54.000 -0.019 0.000 0.894 27 D CB 2.226 43.011 40.800 -0.025 0.000 1.248 27 D HN 1.098 nan 8.370 nan 0.000 0.468 28 T N -2.539 112.005 114.554 -0.018 0.000 2.773 28 T HA 0.379 4.730 4.350 0.002 0.000 0.278 28 T C 1.346 176.035 174.700 -0.019 0.000 1.011 28 T CA -0.712 61.377 62.100 -0.018 0.000 1.014 28 T CB 0.741 69.600 68.868 -0.015 0.000 1.293 28 T HN 0.082 nan 8.240 nan 0.000 0.554 29 I N 0.001 120.560 120.570 -0.018 0.000 2.252 29 I HA -0.019 4.152 4.170 0.002 0.000 0.245 29 I C 2.108 178.216 176.117 -0.015 0.000 1.102 29 I CA 1.167 62.457 61.300 -0.017 0.000 1.385 29 I CB -1.053 36.938 38.000 -0.016 0.000 1.064 29 I HN 0.469 nan 8.210 nan 0.000 0.414 30 L N -0.107 121.107 121.223 -0.014 0.000 2.307 30 L HA 0.161 4.503 4.340 0.002 0.000 0.211 30 L C 0.900 177.763 176.870 -0.013 0.000 1.099 30 L CA 0.967 55.799 54.840 -0.013 0.000 0.816 30 L CB -0.119 41.932 42.059 -0.013 0.000 0.952 30 L HN 0.220 nan 8.230 nan 0.000 0.455 31 E N -0.941 119.251 120.200 -0.014 0.000 2.356 31 E HA 0.457 4.808 4.350 0.002 0.000 0.275 31 E C -0.885 175.707 176.600 -0.014 0.000 0.904 31 E CA -0.719 55.673 56.400 -0.013 0.000 0.757 31 E CB 1.635 31.328 29.700 -0.013 0.000 1.232 31 E HN -0.023 nan 8.360 nan 0.000 0.442 32 R N 1.862 122.354 120.500 -0.013 0.000 2.778 32 R HA 0.379 4.721 4.340 0.002 0.000 0.277 32 R C -0.484 175.809 176.300 -0.013 0.000 0.977 32 R CA -0.923 55.168 56.100 -0.014 0.000 0.950 32 R CB 1.024 31.315 30.300 -0.015 0.000 1.165 32 R HN 0.710 nan 8.270 nan 0.000 0.474 33 N N 0.030 118.722 118.700 -0.013 0.000 2.758 33 N HA -0.152 4.589 4.740 0.002 0.000 0.248 33 N C -1.422 174.082 175.510 -0.010 0.000 1.076 33 N CA 0.356 53.399 53.050 -0.011 0.000 0.696 33 N CB -0.636 37.844 38.487 -0.011 0.000 0.979 33 N HN 0.285 nan 8.380 nan 0.000 0.550 34 V N 0.971 120.879 119.914 -0.010 0.000 2.488 34 V HA 0.259 4.380 4.120 0.002 0.000 0.277 34 V C 1.026 177.115 176.094 -0.007 0.000 1.046 34 V CA -0.156 62.139 62.300 -0.009 0.000 0.986 34 V CB 1.424 33.241 31.823 -0.010 0.000 0.989 34 V HN 0.307 nan 8.190 nan 0.000 0.475 35 T N 5.423 119.972 114.554 -0.007 0.000 2.832 35 T HA 0.495 4.846 4.350 0.002 0.000 0.296 35 T C -0.084 174.613 174.700 -0.005 0.000 0.968 35 T CA -0.240 61.855 62.100 -0.009 0.000 1.107 35 T CB 1.119 69.980 68.868 -0.011 0.000 0.916 35 T HN 0.721 nan 8.240 nan 0.000 0.517 36 V N 0.782 120.693 119.914 -0.004 0.000 2.914 36 V HA 0.613 4.734 4.120 0.002 0.000 0.314 36 V C 1.263 177.351 176.094 -0.011 0.000 1.084 36 V CA -0.657 61.649 62.300 0.009 0.000 0.963 36 V CB 1.287 33.126 31.823 0.027 0.000 1.025 36 V HN 0.873 nan 8.190 nan 0.000 0.432 37 T N -0.608 113.955 114.554 0.015 0.000 2.915 37 T HA 0.034 4.386 4.350 0.002 0.000 0.269 37 T C 0.496 174.956 174.700 -0.401 0.000 1.071 37 T CA 1.634 63.679 62.100 -0.092 0.000 1.132 37 T CB -0.584 68.372 68.868 0.146 0.000 0.878 37 T HN 0.933 nan 8.240 nan 0.000 0.479 38 H N -0.293 118.815 119.070 0.064 0.000 3.038 38 H HA 0.757 5.314 4.556 0.001 0.000 0.362 38 H C -0.636 174.711 175.328 0.032 0.000 1.167 38 H CA -0.343 55.734 56.048 0.048 0.000 1.197 38 H CB 1.961 31.751 29.762 0.047 0.000 1.840 38 H HN 0.464 nan 8.280 nan 0.000 0.540 39 A N 1.586 124.488 122.820 0.137 0.000 2.609 39 A HA 0.701 5.022 4.320 0.002 0.000 0.291 39 A C -1.570 176.057 177.584 0.071 0.000 1.096 39 A CA -0.821 51.264 52.037 0.081 0.000 0.684 39 A CB 1.920 20.949 19.000 0.047 0.000 1.282 39 A HN 0.479 nan 8.150 nan 0.000 0.412 40 K N 1.157 121.590 120.400 0.055 0.000 2.579 40 K HA 0.432 4.753 4.320 0.002 0.000 0.250 40 K C -1.490 175.139 176.600 0.048 0.000 0.952 40 K CA -0.290 56.028 56.287 0.052 0.000 0.857 40 K CB 1.257 33.788 32.500 0.051 0.000 1.123 40 K HN 0.631 nan 8.250 nan 0.000 0.433 41 D N 4.491 124.918 120.400 0.046 0.000 2.343 41 D HA 0.075 4.716 4.640 0.002 0.000 0.255 41 D C 0.671 177.011 176.300 0.068 0.000 1.187 41 D CA -0.223 53.804 54.000 0.046 0.000 0.875 41 D CB 0.654 41.477 40.800 0.038 0.000 1.136 41 D HN 0.664 nan 8.370 nan 0.000 0.469 42 I N 1.275 121.898 120.570 0.089 0.000 3.941 42 I HA 0.316 4.487 4.170 0.002 0.000 0.335 42 I C -0.423 175.822 176.117 0.212 0.000 1.402 42 I CA -0.508 60.885 61.300 0.156 0.000 1.112 42 I CB 0.262 38.392 38.000 0.217 0.000 1.043 42 I HN 0.078 nan 8.210 nan 0.000 0.395 43 L N 1.938 123.241 121.223 0.133 0.000 2.319 43 L HA 0.536 4.877 4.340 0.002 0.000 0.281 43 L C -0.261 176.681 176.870 0.120 0.000 1.005 43 L CA -0.355 54.566 54.840 0.135 0.000 0.828 43 L CB 1.407 43.491 42.059 0.041 0.000 1.227 43 L HN 0.089 nan 8.230 nan 0.000 0.415 44 E N 3.598 123.896 120.200 0.163 0.000 2.257 44 E HA 0.199 4.550 4.350 0.002 0.000 0.278 44 E C -0.171 176.528 176.600 0.166 0.000 1.049 44 E CA 0.509 56.997 56.400 0.148 0.000 0.876 44 E CB 0.868 30.663 29.700 0.158 0.000 1.035 44 E HN 0.577 nan 8.360 nan 0.000 0.419 45 K N 2.143 122.615 120.400 0.119 0.000 2.402 45 K HA 0.130 4.451 4.320 0.002 0.000 0.204 45 K C -0.040 176.628 176.600 0.113 0.000 1.056 45 K CA 0.237 56.596 56.287 0.120 0.000 1.069 45 K CB 0.779 33.321 32.500 0.071 0.000 0.888 45 K HN 0.637 nan 8.250 nan 0.000 0.546 46 T N -0.477 114.129 114.554 0.087 0.000 2.940 46 T HA 0.511 4.862 4.350 0.002 0.000 0.288 46 T C -0.556 174.186 174.700 0.069 0.000 1.033 46 T CA -0.741 61.365 62.100 0.011 0.000 1.033 46 T CB 1.394 70.246 68.868 -0.028 0.000 1.079 46 T HN 0.305 nan 8.240 nan 0.000 0.496 47 H N -0.325 118.761 119.070 0.027 0.000 3.017 47 H HA 0.552 5.109 4.556 0.002 0.000 0.346 47 H C 0.115 175.446 175.328 0.004 0.000 1.286 47 H CA -0.927 55.126 56.048 0.008 0.000 1.120 47 H CB 0.542 30.309 29.762 0.008 0.000 1.860 47 H HN 0.489 nan 8.280 nan 0.000 0.542 48 N N 0.087 118.880 118.700 0.155 0.000 2.336 48 N HA 0.113 4.855 4.740 0.002 0.000 0.189 48 N C 1.221 176.804 175.510 0.123 0.000 1.113 48 N CA 0.339 53.433 53.050 0.073 0.000 0.858 48 N CB 0.044 38.559 38.487 0.047 0.000 0.970 48 N HN 1.244 nan 8.380 nan 0.000 0.471 49 G N -0.231 108.775 108.800 0.344 0.000 2.166 49 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 49 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 49 G C -0.293 174.674 174.900 0.111 0.000 0.986 49 G CA 0.751 46.010 45.100 0.266 0.000 0.683 49 G HN 0.548 nan 8.290 nan 0.000 0.527 50 K N -0.723 119.725 120.400 0.080 0.000 2.328 50 K HA 0.720 5.041 4.320 0.002 0.000 0.246 50 K C 0.014 176.627 176.600 0.022 0.000 0.955 50 K CA -1.006 55.304 56.287 0.039 0.000 0.817 50 K CB 1.869 34.390 32.500 0.035 0.000 1.208 50 K HN 0.087 nan 8.250 nan 0.000 0.432 51 L N 1.737 122.977 121.223 0.028 0.000 2.292 51 L HA 0.322 4.664 4.340 0.002 0.000 0.284 51 L C -0.094 176.827 176.870 0.085 0.000 1.065 51 L CA -0.499 54.380 54.840 0.065 0.000 0.806 51 L CB 0.823 42.930 42.059 0.080 0.000 1.175 51 L HN 0.804 nan 8.230 nan 0.000 0.431 52 c N 2.376 121.057 118.600 0.134 0.000 3.382 52 c HA 0.595 5.166 4.570 0.002 0.000 0.082 52 c C -0.584 173.599 174.090 0.155 0.000 2.409 52 c CA -0.543 55.847 56.329 0.102 0.000 1.501 52 c CB 0.866 43.413 42.510 0.062 0.000 2.575 52 c HN 0.611 nan 8.230 nan 0.000 0.439 53 L N 1.932 123.244 121.223 0.148 0.000 2.611 53 L HA 0.420 4.761 4.340 0.002 0.000 0.263 53 L C -0.841 176.067 176.870 0.064 0.000 0.969 53 L CA 0.208 55.119 54.840 0.117 0.000 0.894 53 L CB -0.067 42.099 42.059 0.178 0.000 1.229 53 L HN 0.712 nan 8.230 nan 0.000 0.416 54 N N 3.726 122.448 118.700 0.036 0.000 2.727 54 N HA -0.184 4.558 4.740 0.002 0.000 0.249 54 N C 0.983 176.503 175.510 0.017 0.000 1.048 54 N CA 0.968 54.030 53.050 0.020 0.000 0.714 54 N CB -0.999 37.496 38.487 0.014 0.000 0.959 54 N HN 1.284 nan 8.380 nan 0.000 0.544 55 G N -1.176 107.636 108.800 0.021 0.000 2.184 55 G HA2 -0.330 3.631 3.960 0.002 0.000 0.264 55 G HA3 -0.330 3.631 3.960 0.002 0.000 0.264 55 G C 0.131 175.037 174.900 0.011 0.000 0.975 55 G CA 0.484 45.592 45.100 0.013 0.000 0.642 55 G HN 0.504 nan 8.290 nan 0.000 0.536 56 I N 2.470 123.051 120.570 0.019 0.000 2.321 56 I HA 0.348 4.519 4.170 0.002 0.000 0.291 56 I C -2.086 174.038 176.117 0.011 0.000 0.998 56 I CA -2.502 58.805 61.300 0.011 0.000 1.227 56 I CB 1.878 39.883 38.000 0.007 0.000 1.368 56 I HN -0.135 nan 8.210 nan 0.000 0.466 57 P HA 0.244 nan 4.420 nan 0.000 0.277 57 P C -2.507 174.702 177.300 -0.151 0.000 1.240 57 P CA -1.584 61.475 63.100 -0.069 0.000 0.798 57 P CB -0.032 31.627 31.700 -0.067 0.000 0.979 58 P HA 0.091 nan 4.420 nan 0.000 0.274 58 P C -0.700 176.376 177.300 -0.374 0.000 1.256 58 P CA -0.251 62.460 63.100 -0.648 0.000 0.795 58 P CB 0.469 31.323 31.700 -1.410 0.000 1.038 59 L N 0.899 121.870 121.223 -0.419 0.000 2.283 59 L HA 0.273 4.615 4.340 0.002 0.000 0.287 59 L C 0.250 176.819 176.870 -0.502 0.000 1.073 59 L CA -0.121 54.416 54.840 -0.506 0.000 0.822 59 L CB -0.521 40.983 42.059 -0.925 0.000 1.186 59 L HN 0.351 nan 8.230 nan 0.000 0.436 60 E N 4.529 124.496 120.200 -0.388 0.000 2.014 60 E HA 0.165 4.516 4.350 0.002 0.000 0.275 60 E C 0.474 176.880 176.600 -0.324 0.000 0.997 60 E CA -0.231 55.983 56.400 -0.309 0.000 0.804 60 E CB 0.585 30.155 29.700 -0.217 0.000 1.090 60 E HN 0.865 nan 8.360 nan 0.000 0.401 61 L N 4.051 125.071 121.223 -0.337 0.000 2.275 61 L HA 0.030 4.372 4.340 0.002 0.000 0.215 61 L C 1.621 178.374 176.870 -0.195 0.000 1.119 61 L CA 0.769 55.423 54.840 -0.311 0.000 0.790 61 L CB -0.836 41.055 42.059 -0.280 0.000 0.919 61 L HN 0.960 nan 8.230 nan 0.000 0.443 62 G N 0.670 109.375 108.800 -0.157 0.000 2.574 62 G HA2 -0.367 3.594 3.960 0.002 0.000 0.301 62 G HA3 -0.367 3.594 3.960 0.002 0.000 0.301 62 G C 0.417 175.267 174.900 -0.084 0.000 1.166 62 G CA 0.425 45.461 45.100 -0.108 0.000 0.971 62 G HN 0.308 nan 8.290 nan 0.000 0.542 63 D N 0.937 121.298 120.400 -0.066 0.000 2.328 63 D HA 0.217 4.858 4.640 0.002 0.000 0.226 63 D C 0.746 177.023 176.300 -0.040 0.000 1.066 63 D CA 0.522 54.495 54.000 -0.046 0.000 0.861 63 D CB -0.207 40.573 40.800 -0.034 0.000 0.912 63 D HN 0.440 nan 8.370 nan 0.000 0.521 64 c N 1.208 119.776 118.600 -0.054 0.000 2.405 64 c HA 0.462 5.033 4.570 0.002 0.000 0.365 64 c C 1.171 175.243 174.090 -0.030 0.000 1.233 64 c CA -0.870 55.440 56.329 -0.031 0.000 2.230 64 c CB 1.043 43.534 42.510 -0.032 0.000 2.443 64 c HN 0.266 nan 8.230 nan 0.000 0.556 65 S N 2.679 118.381 115.700 0.003 0.000 2.681 65 S HA 0.401 4.872 4.470 0.002 0.000 0.270 65 S C 1.242 175.870 174.600 0.048 0.000 1.209 65 S CA -0.563 57.648 58.200 0.018 0.000 0.988 65 S CB 0.402 63.627 63.200 0.042 0.000 1.006 65 S HN 0.522 nan 8.310 nan 0.000 0.558 66 I N 1.112 121.713 120.570 0.052 0.000 2.151 66 I HA -0.237 3.934 4.170 0.002 0.000 0.243 66 I C 2.890 178.978 176.117 -0.049 0.000 1.080 66 I CA 2.151 63.483 61.300 0.055 0.000 1.339 66 I CB -2.280 35.650 38.000 -0.116 0.000 1.039 66 I HN 0.876 nan 8.210 nan 0.000 0.409 67 A N 0.898 123.672 122.820 -0.077 0.000 1.877 67 A HA -0.123 4.199 4.320 0.002 0.000 0.216 67 A C 2.538 180.028 177.584 -0.157 0.000 1.186 67 A CA 1.993 53.856 52.037 -0.290 0.000 0.620 67 A CB -1.403 17.297 19.000 -0.499 0.000 0.822 67 A HN 0.445 nan 8.150 nan 0.000 0.443 68 G N -1.319 107.461 108.800 -0.034 0.000 2.440 68 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 68 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 68 G C 1.360 176.319 174.900 0.097 0.000 1.154 68 G CA 1.277 46.409 45.100 0.052 0.000 0.767 68 G HN 0.710 nan 8.290 nan 0.000 0.552 69 W N 1.411 122.634 121.300 -0.127 0.000 2.353 69 W HA 0.005 4.666 4.660 0.003 0.000 0.319 69 W C 2.250 178.685 176.519 -0.139 0.000 1.207 69 W CA 1.385 58.644 57.345 -0.143 0.000 1.291 69 W CB -0.811 28.518 29.460 -0.218 0.000 1.159 69 W HN 0.149 nan 8.180 nan 0.000 0.478 70 L N 0.175 121.106 121.223 -0.486 0.000 2.156 70 L HA -0.154 4.187 4.340 0.002 0.000 0.208 70 L C 2.559 179.272 176.870 -0.261 0.000 1.095 70 L CA 0.909 55.290 54.840 -0.765 0.000 0.770 70 L CB -0.837 40.633 42.059 -0.981 0.000 0.914 70 L HN 0.023 nan 8.230 nan 0.000 0.439 71 L N -0.338 120.727 121.223 -0.263 0.000 2.156 71 L HA 0.050 4.391 4.340 0.002 0.000 0.208 71 L C 1.277 178.112 176.870 -0.059 0.000 1.095 71 L CA 0.793 55.426 54.840 -0.346 0.000 0.770 71 L CB -0.520 41.011 42.059 -0.881 0.000 0.914 71 L HN 0.479 nan 8.230 nan 0.000 0.439 72 G N 0.979 109.815 108.800 0.060 0.000 2.255 72 G HA2 -0.252 3.709 3.960 0.002 0.000 0.239 72 G HA3 -0.252 3.709 3.960 0.002 0.000 0.239 72 G C -0.019 174.997 174.900 0.193 0.000 1.083 72 G CA -0.124 45.059 45.100 0.138 0.000 0.826 72 G HN 0.338 nan 8.290 nan 0.000 0.493 73 N N 0.501 119.343 118.700 0.235 0.000 2.294 73 N HA 0.093 4.835 4.740 0.002 0.000 0.263 73 N C -0.524 175.005 175.510 0.031 0.000 1.281 73 N CA -0.682 52.432 53.050 0.106 0.000 0.846 73 N CB 1.013 39.566 38.487 0.111 0.000 1.061 73 N HN 0.119 nan 8.380 nan 0.000 0.478 74 P HA -0.074 nan 4.420 nan 0.000 0.223 74 P C 0.375 177.677 177.300 0.004 0.000 1.144 74 P CA 0.984 64.085 63.100 0.002 0.000 0.783 74 P CB 0.274 31.969 31.700 -0.008 0.000 0.771 75 E N -1.664 118.533 120.200 -0.004 0.000 2.511 75 E HA -0.005 4.346 4.350 0.002 0.000 0.196 75 E C 0.590 177.190 176.600 0.001 0.000 1.066 75 E CA 0.469 56.867 56.400 -0.004 0.000 0.871 75 E CB -0.537 29.157 29.700 -0.010 0.000 0.863 75 E HN 0.302 nan 8.360 nan 0.000 0.520 76 c N 0.883 119.495 118.600 0.019 0.000 2.863 76 c HA 0.202 4.773 4.570 0.002 0.000 0.284 76 c C 1.434 175.542 174.090 0.030 0.000 1.426 76 c CA -0.836 55.506 56.329 0.022 0.000 1.782 76 c CB -0.403 42.143 42.510 0.060 0.000 2.554 76 c HN 0.200 nan 8.230 nan 0.000 0.566 77 D N 2.266 122.680 120.400 0.024 0.000 2.221 77 D HA -0.147 4.494 4.640 0.002 0.000 0.204 77 D C 2.324 178.634 176.300 0.015 0.000 0.982 77 D CA 0.917 54.934 54.000 0.028 0.000 0.857 77 D CB -0.162 40.651 40.800 0.022 0.000 0.934 77 D HN 0.654 nan 8.370 nan 0.000 0.475 78 R N 0.475 120.971 120.500 -0.008 0.000 2.241 78 R HA -0.050 4.291 4.340 0.002 0.000 0.224 78 R C 1.500 177.778 176.300 -0.037 0.000 1.101 78 R CA 0.788 56.872 56.100 -0.026 0.000 0.995 78 R CB -0.463 29.807 30.300 -0.049 0.000 0.870 78 R HN 0.227 nan 8.270 nan 0.000 0.463 79 L N 1.083 122.291 121.223 -0.025 0.000 2.628 79 L HA 0.193 4.534 4.340 0.002 0.000 0.229 79 L C 1.219 178.169 176.870 0.135 0.000 1.137 79 L CA -0.234 54.584 54.840 -0.036 0.000 0.909 79 L CB 0.082 42.059 42.059 -0.136 0.000 1.137 79 L HN 0.123 nan 8.230 nan 0.000 0.470 80 L N 1.264 122.546 121.223 0.099 0.000 2.784 80 L HA -0.039 4.302 4.340 0.002 0.000 0.247 80 L C 0.086 177.011 176.870 0.091 0.000 1.162 80 L CA 0.299 55.194 54.840 0.092 0.000 0.881 80 L CB -0.581 41.492 42.059 0.024 0.000 1.032 80 L HN 0.266 nan 8.230 nan 0.000 0.446 81 V N -5.293 114.726 119.914 0.175 0.000 2.946 81 V HA 0.362 4.483 4.120 0.002 0.000 0.258 81 V C -2.799 173.413 176.094 0.196 0.000 1.726 81 V CA -1.564 60.817 62.300 0.136 0.000 0.940 81 V CB 0.969 32.822 31.823 0.050 0.000 1.309 81 V HN -0.141 nan 8.190 nan 0.000 0.458 82 P HA 0.320 nan 4.420 nan 0.000 0.279 82 P C -0.205 177.181 177.300 0.143 0.000 1.282 82 P CA -0.235 62.930 63.100 0.107 0.000 0.788 82 P CB 0.729 32.459 31.700 0.051 0.000 1.139 83 E N 0.039 120.240 120.200 0.002 0.000 2.481 83 E HA 0.024 4.375 4.350 0.002 0.000 0.263 83 E C -0.939 175.638 176.600 -0.039 0.000 0.992 83 E CA -0.190 56.111 56.400 -0.166 0.000 0.938 83 E CB 0.178 29.759 29.700 -0.199 0.000 0.933 83 E HN 0.401 nan 8.360 nan 0.000 0.453 84 W N 2.367 123.633 121.300 -0.057 0.000 2.820 84 W HA 0.487 5.148 4.660 0.001 0.000 0.350 84 W C 0.357 176.835 176.519 -0.067 0.000 1.116 84 W CA -0.256 57.025 57.345 -0.107 0.000 1.146 84 W CB 0.421 29.779 29.460 -0.170 0.000 1.433 84 W HN 0.360 nan 8.180 nan 0.000 0.561 85 S N -0.513 115.296 115.700 0.182 0.000 2.497 85 S HA 0.308 4.779 4.470 0.002 0.000 0.218 85 S C -0.262 174.574 174.600 0.393 0.000 1.023 85 S CA 0.423 58.743 58.200 0.199 0.000 0.913 85 S CB -0.601 62.720 63.200 0.202 0.000 0.800 85 S HN 0.810 nan 8.310 nan 0.000 0.505 86 Y N -1.227 119.213 120.300 0.234 0.000 2.713 86 Y HA 0.738 5.289 4.550 0.001 0.000 0.335 86 Y C -1.644 174.252 175.900 -0.007 0.000 1.222 86 Y CA -1.811 56.370 58.100 0.135 0.000 1.061 86 Y CB 0.686 39.159 38.460 0.022 0.000 1.314 86 Y HN -0.060 nan 8.280 nan 0.000 0.453 87 I N 2.910 123.450 120.570 -0.050 0.000 2.433 87 I HA 0.412 4.583 4.170 0.002 0.000 0.292 87 I C -0.815 175.203 176.117 -0.164 0.000 1.001 87 I CA -0.936 60.166 61.300 -0.329 0.000 1.119 87 I CB 1.882 39.627 38.000 -0.425 0.000 1.289 87 I HN 0.553 nan 8.210 nan 0.000 0.438 88 M N 5.977 125.436 119.600 -0.235 0.000 2.113 88 M HA 0.369 4.850 4.480 0.002 0.000 0.352 88 M C -0.377 175.828 176.300 -0.160 0.000 1.170 88 M CA 0.025 55.250 55.300 -0.126 0.000 1.053 88 M CB 1.149 33.679 32.600 -0.118 0.000 1.601 88 M HN 0.478 nan 8.290 nan 0.000 0.459 89 E N 3.032 123.165 120.200 -0.112 0.000 2.272 89 E HA 0.383 4.734 4.350 0.002 0.000 0.269 89 E C -1.139 175.418 176.600 -0.073 0.000 0.877 89 E CA -0.725 55.611 56.400 -0.107 0.000 0.755 89 E CB 1.923 31.560 29.700 -0.106 0.000 1.192 89 E HN 0.534 nan 8.360 nan 0.000 0.422 90 K N 1.799 122.162 120.400 -0.063 0.000 2.149 90 K HA 0.004 4.326 4.320 0.002 0.000 0.245 90 K C 0.771 177.352 176.600 -0.032 0.000 1.024 90 K CA -0.214 56.046 56.287 -0.044 0.000 0.899 90 K CB 0.636 33.112 32.500 -0.039 0.000 1.038 90 K HN 0.468 nan 8.250 nan 0.000 0.496 91 E N 1.292 121.479 120.200 -0.022 0.000 2.077 91 E HA -0.170 4.182 4.350 0.002 0.000 0.193 91 E C -0.385 176.213 176.600 -0.004 0.000 0.989 91 E CA 1.695 58.087 56.400 -0.013 0.000 0.800 91 E CB 0.088 29.783 29.700 -0.008 0.000 0.746 91 E HN 0.532 nan 8.360 nan 0.000 0.452 92 N N 0.483 119.180 118.700 -0.005 0.000 2.752 92 N HA 0.261 5.002 4.740 0.002 0.000 0.260 92 N C -2.726 172.783 175.510 -0.002 0.000 1.562 92 N CA -1.105 51.946 53.050 0.002 0.000 0.788 92 N CB 1.646 40.135 38.487 0.004 0.000 1.192 92 N HN 0.011 nan 8.380 nan 0.000 0.503 93 P HA 0.023 nan 4.420 nan 0.000 0.268 93 P C 0.197 177.495 177.300 -0.003 0.000 1.204 93 P CA -0.213 62.880 63.100 -0.010 0.000 0.768 93 P CB 0.776 32.469 31.700 -0.012 0.000 0.842 94 R N 1.959 122.455 120.500 -0.007 0.000 2.845 94 R HA 0.163 4.504 4.340 0.002 0.000 0.220 94 R C 0.866 177.167 176.300 0.002 0.000 1.528 94 R CA 0.756 56.854 56.100 -0.003 0.000 1.374 94 R CB -1.084 29.212 30.300 -0.008 0.000 1.104 94 R HN 0.837 nan 8.270 nan 0.000 0.510 95 G N -0.017 108.808 108.800 0.042 0.000 1.812 95 G HA2 -0.163 3.798 3.960 0.002 0.000 0.053 95 G HA3 -0.163 3.798 3.960 0.002 0.000 0.053 95 G C -1.359 173.620 174.900 0.132 0.000 0.844 95 G CA -0.764 44.364 45.100 0.047 0.000 1.151 95 G HN 0.090 nan 8.290 nan 0.000 0.362 96 L N 3.083 124.390 121.223 0.140 0.000 2.401 96 L HA 0.303 4.644 4.340 0.002 0.000 0.283 96 L C 2.215 179.237 176.870 0.253 0.000 1.151 96 L CA 0.212 55.239 54.840 0.313 0.000 0.942 96 L CB -0.124 42.093 42.059 0.264 0.000 1.283 96 L HN 0.759 nan 8.230 nan 0.000 0.442 97 c N 1.551 120.238 118.600 0.145 0.000 2.429 97 c HA -0.133 4.438 4.570 0.002 0.000 0.277 97 c C 1.320 175.406 174.090 -0.007 0.000 1.262 97 c CA -0.336 55.965 56.329 -0.047 0.000 1.733 97 c CB -1.187 41.189 42.510 -0.223 0.000 2.010 97 c HN 0.572 nan 8.230 nan 0.000 0.483 98 Y N 5.072 125.347 120.300 -0.043 0.000 2.436 98 Y HA 0.414 4.966 4.550 0.002 0.000 0.343 98 Y C -1.905 174.132 175.900 0.228 0.000 1.008 98 Y CA -2.567 55.605 58.100 0.119 0.000 1.241 98 Y CB 0.579 39.156 38.460 0.196 0.000 1.153 98 Y HN 0.235 nan 8.280 nan 0.000 0.521 99 P HA 0.371 nan 4.420 nan 0.000 0.272 99 P C -0.097 177.372 177.300 0.283 0.000 1.240 99 P CA 0.375 63.569 63.100 0.158 0.000 0.791 99 P CB 1.774 33.491 31.700 0.028 0.000 0.978 100 G N -0.052 108.876 108.800 0.215 0.000 2.564 100 G HA2 0.419 4.380 3.960 0.002 0.000 0.139 100 G HA3 0.419 4.380 3.960 0.002 0.000 0.139 100 G C -1.215 173.773 174.900 0.146 0.000 1.147 100 G CA 0.191 45.407 45.100 0.192 0.000 1.031 100 G HN 0.825 nan 8.290 nan 0.000 0.482 101 S N -1.412 114.371 115.700 0.138 0.000 2.638 101 S HA 0.806 5.278 4.470 0.002 0.000 0.274 101 S C -1.756 172.946 174.600 0.169 0.000 1.157 101 S CA -0.665 57.608 58.200 0.122 0.000 0.826 101 S CB 2.366 65.614 63.200 0.080 0.000 1.139 101 S HN 1.472 nan 8.310 nan 0.000 0.474 102 F N 1.822 121.768 119.950 -0.008 0.000 2.716 102 F HA 0.441 4.969 4.527 0.002 0.000 0.354 102 F C -0.433 175.418 175.800 0.084 0.000 1.168 102 F CA -0.658 57.342 58.000 -0.001 0.000 1.045 102 F CB 1.215 40.039 39.000 -0.292 0.000 1.311 102 F HN 0.622 nan 8.300 nan 0.000 0.477 103 N N 5.194 124.016 118.700 0.204 0.000 2.458 103 N HA 0.004 4.745 4.740 0.002 0.000 0.258 103 N C -0.217 175.558 175.510 0.441 0.000 1.219 103 N CA 0.888 54.071 53.050 0.222 0.000 0.902 103 N CB 0.438 38.949 38.487 0.041 0.000 1.076 103 N HN 0.661 nan 8.380 nan 0.000 0.455 104 D N 0.692 121.306 120.400 0.358 0.000 2.708 104 D HA -0.265 4.377 4.640 0.002 0.000 0.236 104 D C 0.661 177.361 176.300 0.667 0.000 1.146 104 D CA 0.492 54.755 54.000 0.438 0.000 0.662 104 D CB -1.119 39.872 40.800 0.320 0.000 1.059 104 D HN 0.613 nan 8.370 nan 0.000 0.428 105 Y N 0.790 121.298 120.300 0.347 0.000 2.200 105 Y HA -0.148 4.404 4.550 0.002 0.000 0.290 105 Y C 2.119 178.009 175.900 -0.015 0.000 1.137 105 Y CA 2.109 60.258 58.100 0.082 0.000 1.163 105 Y CB 0.043 38.493 38.460 -0.016 0.000 0.988 105 Y HN -0.018 nan 8.280 nan 0.000 0.518 106 E N 0.118 120.329 120.200 0.019 0.000 2.110 106 E HA -0.162 4.189 4.350 0.002 0.000 0.193 106 E C 2.111 178.711 176.600 -0.000 0.000 0.988 106 E CA 1.358 57.706 56.400 -0.086 0.000 0.804 106 E CB -0.179 29.520 29.700 -0.001 0.000 0.745 106 E HN 0.430 nan 8.360 nan 0.000 0.458 107 E N 0.169 120.458 120.200 0.150 0.000 2.077 107 E HA -0.181 4.170 4.350 0.002 0.000 0.193 107 E C 2.084 178.822 176.600 0.231 0.000 0.989 107 E CA 0.651 57.209 56.400 0.264 0.000 0.800 107 E CB -0.261 29.677 29.700 0.395 0.000 0.746 107 E HN 0.186 nan 8.360 nan 0.000 0.452 108 L N 1.799 123.051 121.223 0.048 0.000 2.017 108 L HA -0.175 4.166 4.340 0.002 0.000 0.208 108 L C 2.006 178.636 176.870 -0.399 0.000 1.073 108 L CA 1.864 56.370 54.840 -0.557 0.000 0.745 108 L CB -0.338 41.103 42.059 -1.031 0.000 0.894 108 L HN -0.059 nan 8.230 nan 0.000 0.432 109 K N -1.544 118.623 120.400 -0.387 0.000 2.103 109 K HA -0.262 4.059 4.320 0.002 0.000 0.207 109 K C 2.178 178.698 176.600 -0.133 0.000 1.048 109 K CA 1.628 57.722 56.287 -0.321 0.000 0.930 109 K CB -0.440 31.823 32.500 -0.395 0.000 0.716 109 K HN 0.461 nan 8.250 nan 0.000 0.444 110 H N 1.079 120.074 119.070 -0.126 0.000 2.353 110 H HA -0.106 4.451 4.556 0.002 0.000 0.300 110 H C 1.913 177.229 175.328 -0.019 0.000 1.090 110 H CA 1.343 57.363 56.048 -0.046 0.000 1.327 110 H CB -0.159 29.602 29.762 -0.002 0.000 1.383 110 H HN 0.073 nan 8.280 nan 0.000 0.508 111 L N 0.328 121.519 121.223 -0.054 0.000 2.043 111 L HA -0.165 4.176 4.340 0.002 0.000 0.212 111 L C 2.029 178.838 176.870 -0.101 0.000 1.075 111 L CA 1.657 56.453 54.840 -0.073 0.000 0.752 111 L CB -0.795 41.246 42.059 -0.030 0.000 0.891 111 L HN 0.420 nan 8.230 nan 0.000 0.432 112 L N -0.927 120.234 121.223 -0.104 0.000 2.261 112 L HA -0.196 4.145 4.340 0.002 0.000 0.216 112 L C 2.366 179.258 176.870 0.038 0.000 1.114 112 L CA 1.095 55.931 54.840 -0.006 0.000 0.777 112 L CB -0.621 41.413 42.059 -0.042 0.000 0.910 112 L HN 0.272 nan 8.230 nan 0.000 0.440 113 S N -0.517 115.139 115.700 -0.073 0.000 2.469 113 S HA -0.118 4.353 4.470 0.002 0.000 0.238 113 S C 1.721 176.295 174.600 -0.042 0.000 0.998 113 S CA 1.447 59.607 58.200 -0.067 0.000 0.957 113 S CB -0.114 62.978 63.200 -0.180 0.000 0.764 113 S HN 0.640 nan 8.310 nan 0.000 0.514 114 S N -0.559 115.109 115.700 -0.054 0.000 2.650 114 S HA 0.424 4.895 4.470 0.002 0.000 0.240 114 S C 0.249 174.845 174.600 -0.007 0.000 1.007 114 S CA -0.552 57.629 58.200 -0.032 0.000 0.984 114 S CB 0.205 63.375 63.200 -0.051 0.000 0.910 114 S HN 0.100 nan 8.310 nan 0.000 0.509 115 V N 1.136 121.076 119.914 0.043 0.000 3.352 115 V HA 0.578 4.699 4.120 0.002 0.000 0.299 115 V C -0.532 175.537 176.094 -0.042 0.000 1.228 115 V CA -1.012 61.309 62.300 0.034 0.000 1.017 115 V CB 1.634 33.535 31.823 0.130 0.000 1.237 115 V HN 0.362 nan 8.190 nan 0.000 0.472 116 E N 0.558 120.847 120.200 0.150 0.000 2.265 116 E HA 0.323 4.674 4.350 0.002 0.000 0.262 116 E C -1.226 175.392 176.600 0.029 0.000 0.889 116 E CA -0.609 55.844 56.400 0.089 0.000 0.789 116 E CB 2.224 31.954 29.700 0.051 0.000 1.221 116 E HN 0.432 nan 8.360 nan 0.000 0.414 117 K N 2.525 122.895 120.400 -0.050 0.000 2.297 117 K HA 0.316 4.637 4.320 0.002 0.000 0.286 117 K C -0.937 175.595 176.600 -0.115 0.000 1.053 117 K CA -0.271 55.835 56.287 -0.301 0.000 0.940 117 K CB 0.772 32.969 32.500 -0.506 0.000 1.019 117 K HN 0.194 nan 8.250 nan 0.000 0.475 118 V N 5.044 124.905 119.914 -0.088 0.000 2.540 118 V HA 0.188 4.309 4.120 0.002 0.000 0.302 118 V C -0.184 175.904 176.094 -0.009 0.000 1.035 118 V CA -0.882 61.406 62.300 -0.019 0.000 0.873 118 V CB 1.592 33.377 31.823 -0.062 0.000 0.992 118 V HN 0.714 nan 8.190 nan 0.000 0.428 119 K N 4.724 125.107 120.400 -0.029 0.000 2.110 119 K HA 0.220 4.541 4.320 0.002 0.000 0.260 119 K C 1.173 177.588 176.600 -0.308 0.000 1.126 119 K CA -0.112 55.989 56.287 -0.309 0.000 1.005 119 K CB 0.076 32.408 32.500 -0.281 0.000 1.336 119 K HN 0.802 nan 8.250 nan 0.000 0.369 120 I N 0.525 120.856 120.570 -0.397 0.000 2.500 120 I HA -0.022 4.149 4.170 0.002 0.000 0.252 120 I C 0.211 176.173 176.117 -0.258 0.000 1.142 120 I CA 0.687 61.685 61.300 -0.503 0.000 1.451 120 I CB 0.147 37.594 38.000 -0.921 0.000 1.093 120 I HN 0.303 nan 8.210 nan 0.000 0.430 121 L N 2.639 123.715 121.223 -0.244 0.000 2.502 121 L HA 0.516 4.857 4.340 0.002 0.000 0.249 121 L C -2.565 174.169 176.870 -0.226 0.000 1.446 121 L CA -1.669 53.057 54.840 -0.190 0.000 0.887 121 L CB 1.006 43.012 42.059 -0.088 0.000 1.126 121 L HN -0.104 nan 8.230 nan 0.000 0.509 122 P HA -0.043 nan 4.420 nan 0.000 0.264 122 P C -0.043 177.167 177.300 -0.150 0.000 1.183 122 P CA 0.194 63.174 63.100 -0.200 0.000 0.763 122 P CB 0.645 32.252 31.700 -0.155 0.000 0.807 126 R N 0.169 120.597 120.500 -0.120 0.000 2.297 126 R HA 0.168 4.510 4.340 0.002 0.000 0.197 126 R C -0.090 176.080 176.300 -0.216 0.000 0.943 126 R CA 0.059 56.035 56.100 -0.207 0.000 1.038 126 R CB -0.253 29.855 30.300 -0.320 0.000 0.957 126 R HN 0.236 nan 8.270 nan 0.000 0.484 127 W N 2.095 123.393 121.300 -0.004 0.000 1.664 127 W HA 0.075 4.736 4.660 0.002 0.000 0.428 127 W C 1.128 177.667 176.519 0.034 0.000 0.726 127 W CA -0.288 57.066 57.345 0.016 0.000 1.774 127 W CB 0.236 29.687 29.460 -0.015 0.000 1.801 127 W HN 0.003 nan 8.180 nan 0.000 0.243 128 T N -3.040 111.628 114.554 0.190 0.000 3.055 128 T HA -0.153 4.198 4.350 0.002 0.000 0.265 128 T C 1.326 176.070 174.700 0.074 0.000 1.111 128 T CA 0.913 63.075 62.100 0.103 0.000 1.118 128 T CB 0.138 69.033 68.868 0.045 0.000 0.909 128 T HN 0.366 nan 8.240 nan 0.000 0.501 129 Q N 0.023 119.887 119.800 0.107 0.000 2.360 129 Q HA 0.180 4.521 4.340 0.002 0.000 0.202 129 Q C -0.460 175.319 176.000 -0.369 0.000 0.915 129 Q CA 0.222 55.968 55.803 -0.095 0.000 0.943 129 Q CB 0.332 29.004 28.738 -0.111 0.000 1.064 129 Q HN 0.715 nan 8.270 nan 0.000 0.511 130 H N -1.828 117.205 119.070 -0.062 0.000 2.928 130 H HA 0.292 4.849 4.556 0.002 0.000 0.371 130 H C -0.750 174.521 175.328 -0.096 0.000 1.186 130 H CA -0.605 55.343 56.048 -0.167 0.000 1.134 130 H CB 1.635 31.194 29.762 -0.338 0.000 1.824 130 H HN -0.179 nan 8.280 nan 0.000 0.554 131 T N 1.000 115.554 114.554 0.000 0.000 2.907 131 T HA 0.244 4.595 4.350 0.002 0.000 0.298 131 T C 0.932 175.602 174.700 -0.051 0.000 1.017 131 T CA 0.141 62.219 62.100 -0.037 0.000 1.118 131 T CB 0.567 69.380 68.868 -0.091 0.000 0.948 131 T HN 0.855 nan 8.240 nan 0.000 0.531 132 T N -2.907 111.628 114.554 -0.031 0.000 3.058 132 T HA 0.056 4.408 4.350 0.002 0.000 0.278 132 T C 1.465 176.153 174.700 -0.020 0.000 0.974 132 T CA -0.158 61.930 62.100 -0.020 0.000 0.893 132 T CB -0.200 68.709 68.868 0.068 0.000 1.138 132 T HN 0.592 nan 8.240 nan 0.000 0.529 133 T N 0.033 114.556 114.554 -0.052 0.000 3.219 133 T HA 0.373 4.725 4.350 0.002 0.000 0.249 133 T C 1.197 175.826 174.700 -0.119 0.000 1.099 133 T CA -0.095 61.978 62.100 -0.045 0.000 0.988 133 T CB -0.451 68.395 68.868 -0.036 0.000 0.999 133 T HN 0.507 nan 8.240 nan 0.000 0.550 134 G N 0.030 108.688 108.800 -0.236 0.000 2.340 134 G HA2 0.498 4.459 3.960 0.002 0.000 0.245 134 G HA3 0.498 4.459 3.960 0.002 0.000 0.245 134 G C 0.117 174.826 174.900 -0.318 0.000 1.294 134 G CA -0.038 44.767 45.100 -0.492 0.000 0.896 134 G HN 0.696 nan 8.290 nan 0.000 0.522 135 G N -0.731 107.896 108.800 -0.289 0.000 2.606 135 G HA2 0.630 4.591 3.960 0.002 0.000 0.300 135 G HA3 0.630 4.591 3.960 0.002 0.000 0.300 135 G C -1.302 173.708 174.900 0.183 0.000 1.360 135 G CA 0.170 45.338 45.100 0.114 0.000 0.783 135 G HN 1.143 nan 8.290 nan 0.000 0.484 136 S N -1.537 114.370 115.700 0.345 0.000 2.546 136 S HA 0.465 4.936 4.470 0.002 0.000 0.274 136 S C 0.970 175.678 174.600 0.180 0.000 1.121 136 S CA -0.582 57.811 58.200 0.322 0.000 0.887 136 S CB 1.891 65.442 63.200 0.584 0.000 1.094 136 S HN 0.578 nan 8.310 nan 0.000 0.474 137 R N 1.630 122.197 120.500 0.113 0.000 2.200 137 R HA -0.091 4.250 4.340 0.002 0.000 0.234 137 R C 2.002 178.327 176.300 0.042 0.000 1.127 137 R CA 1.360 57.496 56.100 0.061 0.000 0.989 137 R CB -0.568 29.755 30.300 0.039 0.000 0.869 137 R HN 0.703 nan 8.270 nan 0.000 0.459 138 A N -0.258 122.590 122.820 0.046 0.000 2.066 138 A HA -0.094 4.227 4.320 0.002 0.000 0.218 138 A C 1.422 178.994 177.584 -0.018 0.000 1.157 138 A CA 0.785 52.818 52.037 -0.007 0.000 0.670 138 A CB 0.061 19.017 19.000 -0.074 0.000 0.804 138 A HN 0.369 nan 8.150 nan 0.000 0.453 139 c N 0.380 118.988 118.600 0.014 0.000 2.513 139 c HA 0.665 5.237 4.570 0.002 0.000 0.281 139 c C 1.151 175.242 174.090 0.003 0.000 1.501 139 c CA -0.934 55.362 56.329 -0.054 0.000 1.749 139 c CB -1.667 40.769 42.510 -0.123 0.000 2.955 139 c HN 0.631 nan 8.230 nan 0.000 0.532 140 A N 0.628 123.457 122.820 0.014 0.000 2.386 140 A HA 0.641 4.962 4.320 0.002 0.000 0.248 140 A C -0.319 177.275 177.584 0.016 0.000 1.082 140 A CA 0.213 52.266 52.037 0.026 0.000 0.789 140 A CB 0.434 19.447 19.000 0.021 0.000 1.025 140 A HN 0.366 nan 8.150 nan 0.000 0.490 141 V N 1.503 121.431 119.914 0.024 0.000 2.524 141 V HA 0.404 4.525 4.120 0.002 0.000 0.297 141 V C 0.259 176.365 176.094 0.019 0.000 1.035 141 V CA 0.250 62.562 62.300 0.020 0.000 0.867 141 V CB 1.108 32.948 31.823 0.029 0.000 1.004 141 V HN 1.331 nan 8.190 nan 0.000 0.426 142 S N 3.782 119.490 115.700 0.013 0.000 3.749 142 S HA -0.188 4.283 4.470 0.002 0.000 0.348 142 S C 1.397 176.003 174.600 0.011 0.000 1.045 142 S CA 1.465 59.672 58.200 0.011 0.000 1.051 142 S CB -1.261 61.946 63.200 0.013 0.000 0.898 142 S HN 2.333 nan 8.310 nan 0.000 0.472 143 G N -0.276 108.530 108.800 0.010 0.000 2.189 143 G HA2 -0.336 3.625 3.960 0.002 0.000 0.267 143 G HA3 -0.336 3.625 3.960 0.002 0.000 0.267 143 G C -0.274 174.633 174.900 0.012 0.000 0.975 143 G CA 0.502 45.608 45.100 0.010 0.000 0.644 143 G HN 0.734 nan 8.290 nan 0.000 0.537 144 N N 0.895 119.605 118.700 0.017 0.000 2.370 144 N HA 0.589 5.330 4.740 0.002 0.000 0.303 144 N C -2.796 172.733 175.510 0.031 0.000 1.103 144 N CA -1.741 51.320 53.050 0.019 0.000 0.848 144 N CB 1.837 40.334 38.487 0.016 0.000 1.235 144 N HN -0.060 nan 8.380 nan 0.000 0.496 145 P HA 0.014 nan 4.420 nan 0.000 0.264 145 P C -0.623 176.723 177.300 0.076 0.000 1.183 145 P CA 0.383 63.516 63.100 0.056 0.000 0.763 145 P CB 0.811 32.532 31.700 0.035 0.000 0.807 146 S N 2.061 117.835 115.700 0.124 0.000 2.973 146 S HA 0.818 5.289 4.470 0.002 0.000 0.317 146 S C -1.899 172.884 174.600 0.306 0.000 1.196 146 S CA -0.351 57.947 58.200 0.164 0.000 0.894 146 S CB 0.426 63.691 63.200 0.107 0.000 1.292 146 S HN 0.243 nan 8.310 nan 0.000 0.614 147 F N 0.214 120.193 119.950 0.048 0.000 2.773 147 F HA 0.579 5.107 4.527 0.002 0.000 0.314 147 F C -1.699 174.117 175.800 0.027 0.000 1.160 147 F CA -1.521 56.501 58.000 0.036 0.000 0.920 147 F CB 0.576 39.705 39.000 0.215 0.000 1.323 147 F HN 0.576 nan 8.300 nan 0.000 0.457 148 F N 4.344 123.973 119.950 -0.534 0.000 2.604 148 F HA 0.095 4.623 4.527 0.002 0.000 0.393 148 F C 1.711 177.476 175.800 -0.059 0.000 1.043 148 F CA 0.295 58.074 58.000 -0.368 0.000 1.227 148 F CB 0.239 38.859 39.000 -0.633 0.000 1.016 148 F HN 0.280 nan 8.300 nan 0.000 0.556 149 R N 1.966 122.579 120.500 0.189 0.000 2.148 149 R HA -0.097 4.245 4.340 0.002 0.000 0.227 149 R C 0.961 177.409 176.300 0.246 0.000 1.103 149 R CA 0.835 57.050 56.100 0.193 0.000 0.983 149 R CB -0.279 30.095 30.300 0.124 0.000 0.874 149 R HN 0.566 nan 8.270 nan 0.000 0.451 150 N N -0.316 118.514 118.700 0.216 0.000 2.336 150 N HA 0.074 4.815 4.740 0.002 0.000 0.189 150 N C 0.148 175.839 175.510 0.302 0.000 1.113 150 N CA 0.461 53.687 53.050 0.293 0.000 0.858 150 N CB 0.411 38.999 38.487 0.168 0.000 0.970 150 N HN 0.056 nan 8.380 nan 0.000 0.471 151 M N 0.145 119.912 119.600 0.279 0.000 2.716 151 M HA 0.444 4.925 4.480 0.002 0.000 0.307 151 M C -0.539 176.021 176.300 0.434 0.000 1.223 151 M CA -0.986 54.495 55.300 0.302 0.000 0.871 151 M CB 2.116 34.872 32.600 0.261 0.000 1.739 151 M HN -0.429 nan 8.290 nan 0.000 0.475 152 V N 1.201 121.327 119.914 0.353 0.000 2.483 152 V HA 0.335 4.456 4.120 0.002 0.000 0.297 152 V C -1.382 174.814 176.094 0.171 0.000 1.027 152 V CA -0.677 61.776 62.300 0.256 0.000 0.855 152 V CB 2.168 34.071 31.823 0.134 0.000 0.995 152 V HN 0.860 nan 8.190 nan 0.000 0.424 153 W N 6.971 128.150 121.300 -0.202 0.000 2.367 153 W HA 0.602 5.264 4.660 0.002 0.000 0.329 153 W C -1.061 175.299 176.519 -0.265 0.000 1.066 153 W CA -1.634 55.480 57.345 -0.385 0.000 1.435 153 W CB 0.850 29.776 29.460 -0.890 0.000 1.296 153 W HN 0.370 nan 8.180 nan 0.000 0.401 154 L N 6.131 127.427 121.223 0.122 0.000 2.319 154 L HA 0.349 4.690 4.340 0.002 0.000 0.280 154 L C 1.076 178.101 176.870 0.258 0.000 1.099 154 L CA 0.424 55.231 54.840 -0.055 0.000 0.828 154 L CB 0.962 42.786 42.059 -0.390 0.000 1.150 154 L HN 0.422 nan 8.230 nan 0.000 0.442 155 T N -0.916 113.691 114.554 0.087 0.000 2.864 155 T HA 0.400 4.752 4.350 0.002 0.000 0.289 155 T C -0.303 174.496 174.700 0.164 0.000 1.082 155 T CA -1.020 61.151 62.100 0.117 0.000 1.009 155 T CB 1.432 70.116 68.868 -0.307 0.000 1.234 155 T HN 0.523 nan 8.240 nan 0.000 0.526 156 E N 0.966 121.278 120.200 0.187 0.000 2.653 156 E HA -0.076 4.275 4.350 0.002 0.000 0.264 156 E C -0.770 175.811 176.600 -0.031 0.000 0.949 156 E CA 0.521 56.980 56.400 0.099 0.000 0.953 156 E CB 0.393 30.122 29.700 0.048 0.000 0.925 156 E HN 0.681 nan 8.360 nan 0.000 0.475 157 K N 2.617 122.972 120.400 -0.074 0.000 2.413 157 K HA 0.368 4.689 4.320 0.002 0.000 0.257 157 K C -0.102 176.456 176.600 -0.070 0.000 0.946 157 K CA 0.095 56.331 56.287 -0.085 0.000 0.823 157 K CB 0.932 33.363 32.500 -0.115 0.000 1.109 157 K HN 0.702 nan 8.250 nan 0.000 0.427 158 G N 2.906 111.674 108.800 -0.053 0.000 2.323 158 G HA2 -0.310 3.651 3.960 0.002 0.000 0.292 158 G HA3 -0.310 3.651 3.960 0.002 0.000 0.292 158 G C 0.241 175.122 174.900 -0.032 0.000 1.040 158 G CA 0.960 46.036 45.100 -0.041 0.000 0.942 158 G HN 0.935 nan 8.290 nan 0.000 0.506 159 S N -2.270 113.414 115.700 -0.028 0.000 3.380 159 S HA -0.237 4.234 4.470 0.002 0.000 0.300 159 S C 0.589 175.192 174.600 0.004 0.000 1.255 159 S CA 1.644 59.837 58.200 -0.012 0.000 0.963 159 S CB -1.135 62.058 63.200 -0.011 0.000 1.106 159 S HN 1.046 nan 8.310 nan 0.000 0.629 160 N N 0.009 118.706 118.700 -0.004 0.000 2.240 160 N HA 0.451 5.193 4.740 0.002 0.000 0.302 160 N C -1.196 174.331 175.510 0.029 0.000 1.106 160 N CA -0.332 52.725 53.050 0.012 0.000 0.778 160 N CB 1.569 40.041 38.487 -0.026 0.000 1.431 160 N HN 0.345 nan 8.380 nan 0.000 0.479 161 Y N 2.418 122.692 120.300 -0.043 0.000 2.749 161 Y HA 0.313 4.864 4.550 0.002 0.000 0.343 161 Y C -2.290 173.607 175.900 -0.005 0.000 1.015 161 Y CA -1.640 56.445 58.100 -0.024 0.000 1.270 161 Y CB 0.952 39.481 38.460 0.115 0.000 1.097 161 Y HN 0.389 nan 8.280 nan 0.000 0.571 162 P HA 0.013 nan 4.420 nan 0.000 0.273 162 P C -0.329 177.109 177.300 0.230 0.000 1.250 162 P CA -0.057 63.068 63.100 0.042 0.000 0.793 162 P CB 1.300 32.956 31.700 -0.073 0.000 1.011 163 V N 0.498 120.537 119.914 0.209 0.000 2.557 163 V HA 0.139 4.260 4.120 0.002 0.000 0.301 163 V C 1.024 177.268 176.094 0.250 0.000 1.026 163 V CA 0.284 62.717 62.300 0.222 0.000 1.137 163 V CB -0.564 31.370 31.823 0.185 0.000 0.917 163 V HN 0.700 nan 8.190 nan 0.000 0.484 164 A N 6.595 129.535 122.820 0.200 0.000 2.260 164 A HA 0.660 4.981 4.320 0.002 0.000 0.308 164 A C 0.040 177.781 177.584 0.261 0.000 1.254 164 A CA -0.660 51.454 52.037 0.128 0.000 0.874 164 A CB 0.300 19.087 19.000 -0.354 0.000 1.153 164 A HN 0.869 nan 8.150 nan 0.000 0.527 165 K N 1.800 122.436 120.400 0.393 0.000 2.397 165 K HA 0.665 4.986 4.320 0.002 0.000 0.253 165 K C -0.235 176.544 176.600 0.297 0.000 0.932 165 K CA -0.507 55.965 56.287 0.308 0.000 0.795 165 K CB 2.626 35.237 32.500 0.185 0.000 1.159 165 K HN 0.778 nan 8.250 nan 0.000 0.424 166 G N 0.431 109.425 108.800 0.323 0.000 2.667 166 G HA2 0.587 4.548 3.960 0.002 0.000 0.298 166 G HA3 0.587 4.548 3.960 0.002 0.000 0.298 166 G C -1.223 173.817 174.900 0.234 0.000 1.377 166 G CA -0.638 44.553 45.100 0.153 0.000 0.964 166 G HN 0.528 nan 8.290 nan 0.000 0.493 167 S N -0.351 115.434 115.700 0.141 0.000 2.579 167 S HA 0.784 5.255 4.470 0.002 0.000 0.272 167 S C -1.803 172.910 174.600 0.189 0.000 1.141 167 S CA -0.884 57.405 58.200 0.148 0.000 0.843 167 S CB 2.232 65.466 63.200 0.055 0.000 1.122 167 S HN 1.491 nan 8.310 nan 0.000 0.468 168 Y N 2.006 122.335 120.300 0.049 0.000 2.362 168 Y HA 0.562 5.114 4.550 0.002 0.000 0.326 168 Y C -1.233 174.686 175.900 0.032 0.000 1.083 168 Y CA -0.751 57.375 58.100 0.043 0.000 1.073 168 Y CB 1.567 40.073 38.460 0.077 0.000 1.211 168 Y HN 0.900 nan 8.280 nan 0.000 0.433 169 N N 4.661 122.946 118.700 -0.693 0.000 2.419 169 N HA 0.086 4.827 4.740 0.002 0.000 0.264 169 N C -0.830 174.053 175.510 -1.044 0.000 1.031 169 N CA -0.110 52.584 53.050 -0.594 0.000 0.951 169 N CB 0.592 38.919 38.487 -0.268 0.000 1.101 169 N HN 0.751 nan 8.380 nan 0.000 0.488 170 N N 2.482 120.827 118.700 -0.592 0.000 2.454 170 N HA -0.041 4.700 4.740 0.002 0.000 0.285 170 N C 0.372 175.690 175.510 -0.321 0.000 1.233 170 N CA 0.137 52.995 53.050 -0.320 0.000 1.036 170 N CB -0.141 38.318 38.487 -0.047 0.000 1.423 170 N HN 0.552 nan 8.380 nan 0.000 0.495 171 T N -1.545 112.874 114.554 -0.225 0.000 3.163 171 T HA -0.004 4.347 4.350 0.002 0.000 0.252 171 T C 1.586 176.195 174.700 -0.152 0.000 1.056 171 T CA 0.214 62.246 62.100 -0.113 0.000 0.947 171 T CB -0.335 68.609 68.868 0.125 0.000 1.016 171 T HN 0.297 nan 8.240 nan 0.000 0.554 172 S N 0.943 116.564 115.700 -0.133 0.000 2.474 172 S HA 0.278 4.749 4.470 0.002 0.000 0.235 172 S C 2.133 176.669 174.600 -0.106 0.000 0.997 172 S CA 0.761 58.937 58.200 -0.041 0.000 0.949 172 S CB -0.894 62.330 63.200 0.040 0.000 0.766 172 S HN 1.287 nan 8.310 nan 0.000 0.517 173 G N -0.345 108.284 108.800 -0.284 0.000 2.175 173 G HA2 -0.161 3.800 3.960 0.002 0.000 0.244 173 G HA3 -0.161 3.800 3.960 0.002 0.000 0.244 173 G C -0.118 174.687 174.900 -0.159 0.000 0.982 173 G CA 0.310 45.285 45.100 -0.208 0.000 0.641 173 G HN 0.581 nan 8.290 nan 0.000 0.527 174 E N -0.531 119.575 120.200 -0.155 0.000 2.449 174 E HA 0.331 4.682 4.350 0.002 0.000 0.278 174 E C -0.202 176.351 176.600 -0.078 0.000 0.992 174 E CA -0.689 55.657 56.400 -0.090 0.000 0.807 174 E CB 0.949 30.634 29.700 -0.026 0.000 1.350 174 E HN 0.368 nan 8.360 nan 0.000 0.462 175 Q N 0.751 120.535 119.800 -0.027 0.000 2.395 175 Q HA 0.183 4.524 4.340 0.002 0.000 0.271 175 Q C -0.083 175.958 176.000 0.069 0.000 1.026 175 Q CA 0.699 56.515 55.803 0.021 0.000 0.900 175 Q CB 0.709 29.481 28.738 0.056 0.000 1.266 175 Q HN 0.302 nan 8.270 nan 0.000 0.430 176 M N 3.131 122.800 119.600 0.114 0.000 2.263 176 M HA 0.292 4.773 4.480 0.002 0.000 0.295 176 M C -1.735 174.702 176.300 0.229 0.000 1.028 176 M CA -1.103 54.294 55.300 0.163 0.000 0.921 176 M CB 1.169 33.869 32.600 0.168 0.000 1.601 176 M HN 0.541 nan 8.290 nan 0.000 0.440 177 L N 6.959 128.335 121.223 0.255 0.000 2.313 177 L HA 0.553 4.894 4.340 0.002 0.000 0.282 177 L C -1.533 175.556 176.870 0.365 0.000 1.092 177 L CA 0.437 55.462 54.840 0.309 0.000 0.831 177 L CB 0.364 42.530 42.059 0.178 0.000 1.159 177 L HN 0.671 nan 8.230 nan 0.000 0.442 178 I N 6.430 127.261 120.570 0.435 0.000 2.498 178 I HA 0.419 4.590 4.170 0.002 0.000 0.290 178 I C -0.610 175.843 176.117 0.559 0.000 1.032 178 I CA -0.479 61.105 61.300 0.474 0.000 1.073 178 I CB 1.830 40.123 38.000 0.488 0.000 1.251 178 I HN 0.515 nan 8.210 nan 0.000 0.426 179 I N 5.034 125.864 120.570 0.433 0.000 2.562 179 I HA 0.532 4.704 4.170 0.002 0.000 0.301 179 I C -0.951 175.397 176.117 0.385 0.000 1.003 179 I CA -0.465 60.982 61.300 0.246 0.000 1.127 179 I CB 1.630 39.656 38.000 0.043 0.000 1.304 179 I HN 0.649 nan 8.210 nan 0.000 0.446 180 W N 3.228 124.646 121.300 0.196 0.000 3.047 180 W HA 0.911 5.572 4.660 0.002 0.000 0.341 180 W C -0.773 175.819 176.519 0.122 0.000 1.225 180 W CA -0.979 56.455 57.345 0.148 0.000 1.150 180 W CB 0.811 30.406 29.460 0.225 0.000 1.470 180 W HN 0.606 nan 8.180 nan 0.000 0.578 181 G N -0.090 108.775 108.800 0.108 0.000 2.733 181 G HA2 0.632 4.593 3.960 0.002 0.000 0.288 181 G HA3 0.632 4.593 3.960 0.002 0.000 0.288 181 G C -2.228 172.526 174.900 -0.243 0.000 1.373 181 G CA -1.003 43.859 45.100 -0.396 0.000 0.895 181 G HN 1.168 nan 8.290 nan 0.000 0.479 182 V N -0.128 119.530 119.914 -0.427 0.000 2.588 182 V HA 0.560 4.681 4.120 0.002 0.000 0.304 182 V C -0.785 174.969 176.094 -0.566 0.000 1.042 182 V CA -0.910 61.145 62.300 -0.409 0.000 0.877 182 V CB 1.496 33.098 31.823 -0.368 0.000 0.996 182 V HN 0.916 nan 8.190 nan 0.000 0.425 183 H N 6.549 125.280 119.070 -0.566 0.000 2.668 183 H HA 0.405 4.962 4.556 0.002 0.000 0.303 183 H C -0.937 174.148 175.328 -0.406 0.000 1.074 183 H CA -0.712 55.055 56.048 -0.468 0.000 1.406 183 H CB 0.641 30.221 29.762 -0.303 0.000 1.442 183 H HN 0.761 nan 8.280 nan 0.000 0.482 184 H N 6.929 125.858 119.070 -0.235 0.000 2.724 184 H HA 0.201 4.758 4.556 0.002 0.000 0.278 184 H C -2.301 172.827 175.328 -0.333 0.000 1.159 184 H CA -2.125 53.778 56.048 -0.241 0.000 1.254 184 H CB 0.949 30.654 29.762 -0.095 0.000 1.412 184 H HN 0.591 nan 8.280 nan 0.000 0.488 185 P HA 0.002 nan 4.420 nan 0.000 0.273 185 P C 1.008 178.319 177.300 0.017 0.000 1.250 185 P CA -0.154 62.832 63.100 -0.190 0.000 0.793 185 P CB 1.250 32.897 31.700 -0.088 0.000 1.011 186 N N 0.147 118.898 118.700 0.086 0.000 2.333 186 N HA -0.076 4.665 4.740 0.002 0.000 0.178 186 N C -0.300 175.242 175.510 0.054 0.000 1.018 186 N CA 0.879 53.975 53.050 0.078 0.000 0.882 186 N CB 0.089 38.636 38.487 0.101 0.000 0.984 186 N HN 0.530 nan 8.380 nan 0.000 0.434 187 D N -2.727 117.708 120.400 0.057 0.000 2.665 187 D HA 0.156 4.798 4.640 0.002 0.000 0.287 187 D C -0.187 176.140 176.300 0.046 0.000 1.266 187 D CA -0.660 53.366 54.000 0.044 0.000 0.830 187 D CB 0.464 41.289 40.800 0.042 0.000 1.356 187 D HN -0.111 nan 8.370 nan 0.000 0.437 188 E N -0.614 119.608 120.200 0.036 0.000 2.299 188 E HA -0.093 4.259 4.350 0.002 0.000 0.193 188 E C 1.698 178.319 176.600 0.034 0.000 0.998 188 E CA 1.446 57.868 56.400 0.036 0.000 0.851 188 E CB -0.100 29.616 29.700 0.027 0.000 0.795 188 E HN 0.705 nan 8.360 nan 0.000 0.492 189 T N -0.184 114.387 114.554 0.029 0.000 2.720 189 T HA -0.239 4.112 4.350 0.002 0.000 0.268 189 T C 1.937 176.650 174.700 0.020 0.000 1.037 189 T CA 1.521 63.633 62.100 0.020 0.000 1.144 189 T CB -0.192 68.687 68.868 0.017 0.000 0.864 189 T HN 0.170 nan 8.240 nan 0.000 0.444 190 E N 0.710 120.936 120.200 0.043 0.000 2.038 190 E HA -0.296 4.055 4.350 0.002 0.000 0.195 190 E C 2.470 179.098 176.600 0.047 0.000 1.000 190 E CA 1.596 58.032 56.400 0.061 0.000 0.803 190 E CB -0.256 29.521 29.700 0.127 0.000 0.750 190 E HN 0.619 nan 8.360 nan 0.000 0.448 191 Q N 0.956 120.811 119.800 0.091 0.000 2.061 191 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 191 Q C 2.164 178.217 176.000 0.088 0.000 0.984 191 Q CA 2.104 58.004 55.803 0.162 0.000 0.846 191 Q CB -0.247 28.572 28.738 0.135 0.000 0.902 191 Q HN 0.165 nan 8.270 nan 0.000 0.421 192 R N -0.552 119.970 120.500 0.036 0.000 2.073 192 R HA -0.099 4.242 4.340 0.002 0.000 0.229 192 R C 2.178 178.457 176.300 -0.035 0.000 1.120 192 R CA 1.852 57.960 56.100 0.013 0.000 0.967 192 R CB -0.516 29.792 30.300 0.013 0.000 0.862 192 R HN 0.571 nan 8.270 nan 0.000 0.436 193 T N -0.375 114.143 114.554 -0.059 0.000 2.720 193 T HA -0.135 4.216 4.350 0.002 0.000 0.268 193 T C 2.085 176.674 174.700 -0.186 0.000 1.037 193 T CA 1.335 63.376 62.100 -0.097 0.000 1.144 193 T CB -0.348 68.468 68.868 -0.087 0.000 0.864 193 T HN 0.208 nan 8.240 nan 0.000 0.444 194 L N -1.398 119.634 121.223 -0.318 0.000 2.127 194 L HA 0.139 4.480 4.340 0.002 0.000 0.203 194 L C 1.961 178.448 176.870 -0.639 0.000 1.080 194 L CA 1.133 55.581 54.840 -0.653 0.000 0.768 194 L CB -0.176 41.209 42.059 -1.123 0.000 0.924 194 L HN 0.267 nan 8.230 nan 0.000 0.444 195 Y N -2.118 118.174 120.300 -0.014 0.000 2.527 195 Y HA 0.147 4.698 4.550 0.002 0.000 0.247 195 Y C 1.340 177.209 175.900 -0.052 0.000 1.138 195 Y CA -0.814 57.230 58.100 -0.094 0.000 1.228 195 Y CB 0.226 38.513 38.460 -0.289 0.000 1.252 195 Y HN 0.001 nan 8.280 nan 0.000 0.531 196 Q N -0.756 119.088 119.800 0.074 0.000 1.846 196 Q HA -0.272 4.069 4.340 0.002 0.000 0.170 196 Q C -0.251 175.782 176.000 0.055 0.000 2.932 196 Q CA 1.996 57.834 55.803 0.059 0.000 0.250 196 Q CB -1.707 27.074 28.738 0.071 0.000 0.262 196 Q HN 0.456 nan 8.270 nan 0.000 0.380 197 N N 1.279 120.010 118.700 0.051 0.000 2.415 197 N HA 0.334 5.075 4.740 0.002 0.000 0.248 197 N C 0.365 175.880 175.510 0.008 0.000 1.271 197 N CA 0.604 53.664 53.050 0.017 0.000 0.913 197 N CB 0.732 39.205 38.487 -0.024 0.000 1.129 197 N HN 0.300 nan 8.380 nan 0.000 0.444 198 V N -3.970 115.949 119.914 0.007 0.000 3.001 198 V HA 0.842 4.963 4.120 0.002 0.000 0.314 198 V C 0.834 176.931 176.094 0.004 0.000 1.099 198 V CA -0.816 61.488 62.300 0.006 0.000 0.989 198 V CB 1.071 32.905 31.823 0.018 0.000 1.040 198 V HN 0.858 nan 8.190 nan 0.000 0.434 199 G N 1.583 110.385 108.800 0.003 0.000 2.333 199 G HA2 -0.137 3.825 3.960 0.002 0.000 0.296 199 G HA3 -0.137 3.825 3.960 0.002 0.000 0.296 199 G C 0.147 175.070 174.900 0.039 0.000 1.059 199 G CA 0.645 45.758 45.100 0.022 0.000 1.050 199 G HN 1.876 nan 8.290 nan 0.000 0.508 200 T N -1.824 112.717 114.554 -0.022 0.000 2.810 200 T HA 0.793 5.144 4.350 0.002 0.000 0.277 200 T C -0.036 174.677 174.700 0.022 0.000 0.973 200 T CA 0.059 62.109 62.100 -0.083 0.000 0.949 200 T CB 1.884 70.580 68.868 -0.287 0.000 1.075 200 T HN 1.625 nan 8.240 nan 0.000 0.537 201 Y N -2.644 117.593 120.300 -0.104 0.000 2.581 201 Y HA 0.697 5.248 4.550 0.002 0.000 0.337 201 Y C -1.816 174.043 175.900 -0.069 0.000 1.108 201 Y CA -1.695 56.363 58.100 -0.071 0.000 1.033 201 Y CB 0.948 39.387 38.460 -0.034 0.000 1.318 201 Y HN 0.493 nan 8.280 nan 0.000 0.459 202 V N 2.426 122.397 119.914 0.095 0.000 2.407 202 V HA 0.595 4.716 4.120 0.002 0.000 0.291 202 V C -0.588 175.607 176.094 0.168 0.000 1.018 202 V CA -0.467 61.873 62.300 0.068 0.000 0.842 202 V CB 1.287 33.126 31.823 0.026 0.000 0.996 202 V HN 0.860 nan 8.190 nan 0.000 0.426 203 S N 4.138 119.952 115.700 0.189 0.000 2.482 203 S HA 0.865 5.337 4.470 0.002 0.000 0.303 203 S C -0.937 173.617 174.600 -0.076 0.000 1.091 203 S CA -0.424 57.829 58.200 0.088 0.000 1.057 203 S CB 1.637 64.916 63.200 0.132 0.000 1.031 203 S HN 0.489 nan 8.310 nan 0.000 0.485 204 V N 2.943 122.717 119.914 -0.233 0.000 2.709 204 V HA 0.882 5.003 4.120 0.002 0.000 0.308 204 V C 0.380 176.233 176.094 -0.402 0.000 1.062 204 V CA -0.521 61.443 62.300 -0.559 0.000 0.901 204 V CB 1.727 32.930 31.823 -1.033 0.000 1.003 204 V HN 1.041 nan 8.190 nan 0.000 0.425 205 G N 1.566 110.114 108.800 -0.419 0.000 2.740 205 G HA2 0.705 4.666 3.960 0.002 0.000 0.296 205 G HA3 0.705 4.666 3.960 0.002 0.000 0.296 205 G C -0.590 174.164 174.900 -0.243 0.000 1.439 205 G CA 0.145 45.093 45.100 -0.253 0.000 1.066 205 G HN 0.898 nan 8.290 nan 0.000 0.527 206 T N -1.952 112.501 114.554 -0.168 0.000 2.718 206 T HA 0.592 4.943 4.350 0.002 0.000 0.267 206 T C 1.955 176.615 174.700 -0.066 0.000 0.957 206 T CA 0.623 62.657 62.100 -0.110 0.000 1.025 206 T CB 1.025 69.843 68.868 -0.082 0.000 1.355 206 T HN 1.024 nan 8.240 nan 0.000 0.572 207 S N -0.075 115.603 115.700 -0.037 0.000 2.423 207 S HA -0.073 4.398 4.470 0.002 0.000 0.231 207 S C 1.780 176.368 174.600 -0.020 0.000 1.014 207 S CA 1.630 59.818 58.200 -0.020 0.000 0.965 207 S CB -1.296 61.903 63.200 -0.001 0.000 0.785 207 S HN 1.084 nan 8.310 nan 0.000 0.495 208 T N -2.231 112.311 114.554 -0.021 0.000 2.955 208 T HA 0.432 4.784 4.350 0.002 0.000 0.251 208 T C 0.051 174.736 174.700 -0.025 0.000 1.002 208 T CA -0.434 61.656 62.100 -0.016 0.000 0.970 208 T CB -0.197 68.668 68.868 -0.004 0.000 1.091 208 T HN 0.248 nan 8.240 nan 0.000 0.495 209 L N 2.788 123.988 121.223 -0.040 0.000 2.307 209 L HA 0.733 5.074 4.340 0.002 0.000 0.284 209 L C -0.974 175.855 176.870 -0.068 0.000 1.023 209 L CA -0.612 54.202 54.840 -0.043 0.000 0.810 209 L CB 1.601 43.641 42.059 -0.032 0.000 1.231 209 L HN 0.238 nan 8.230 nan 0.000 0.423 210 N N 3.750 122.422 118.700 -0.047 0.000 2.762 210 N HA 0.289 5.030 4.740 0.002 0.000 0.252 210 N C -1.435 174.059 175.510 -0.027 0.000 1.269 210 N CA -0.443 52.573 53.050 -0.056 0.000 0.799 210 N CB 0.483 38.944 38.487 -0.045 0.000 1.173 210 N HN 0.563 nan 8.380 nan 0.000 0.516 211 K N 2.250 122.637 120.400 -0.021 0.000 2.307 211 K HA 0.450 4.771 4.320 0.002 0.000 0.263 211 K C -0.679 175.954 176.600 0.056 0.000 0.973 211 K CA -0.742 55.577 56.287 0.053 0.000 0.846 211 K CB 1.254 33.852 32.500 0.163 0.000 1.100 211 K HN 0.515 nan 8.250 nan 0.000 0.438 212 R N 1.592 122.128 120.500 0.060 0.000 2.939 212 R HA 0.564 4.905 4.340 0.002 0.000 0.254 212 R C -1.315 175.041 176.300 0.094 0.000 1.123 212 R CA -0.583 55.560 56.100 0.071 0.000 1.020 212 R CB 1.903 32.226 30.300 0.037 0.000 1.206 212 R HN 0.594 nan 8.270 nan 0.000 0.491 213 S N 0.021 115.781 115.700 0.101 0.000 2.535 213 S HA 0.302 4.774 4.470 0.002 0.000 0.272 213 S C -1.533 173.118 174.600 0.085 0.000 1.149 213 S CA -0.880 57.375 58.200 0.092 0.000 0.888 213 S CB 1.958 65.210 63.200 0.088 0.000 1.110 213 S HN 0.699 nan 8.310 nan 0.000 0.463 214 T N 0.291 114.890 114.554 0.075 0.000 2.779 214 T HA 0.681 5.032 4.350 0.002 0.000 0.280 214 T C -3.068 171.672 174.700 0.066 0.000 0.987 214 T CA -2.355 59.779 62.100 0.058 0.000 0.966 214 T CB 0.857 69.756 68.868 0.052 0.000 0.933 214 T HN 0.190 nan 8.240 nan 0.000 0.442 215 P HA 0.271 nan 4.420 nan 0.000 0.269 215 P C -0.516 176.865 177.300 0.136 0.000 1.209 215 P CA -0.300 62.823 63.100 0.038 0.000 0.776 215 P CB 0.418 32.029 31.700 -0.148 0.000 0.876 216 E N 1.829 122.218 120.200 0.316 0.000 2.145 216 E HA 0.376 4.727 4.350 0.002 0.000 0.270 216 E C -0.401 176.230 176.600 0.052 0.000 0.906 216 E CA -0.478 55.972 56.400 0.084 0.000 0.761 216 E CB 0.961 30.619 29.700 -0.070 0.000 1.116 216 E HN 0.357 nan 8.360 nan 0.000 0.408 217 I N 2.777 123.358 120.570 0.019 0.000 2.342 217 I HA 0.561 4.732 4.170 0.002 0.000 0.291 217 I C -0.117 176.005 176.117 0.008 0.000 1.010 217 I CA -0.187 61.120 61.300 0.012 0.000 1.308 217 I CB 1.127 39.136 38.000 0.014 0.000 1.400 217 I HN 0.545 nan 8.210 nan 0.000 0.488 218 A N 3.598 126.425 122.820 0.013 0.000 2.572 218 A HA 0.416 4.737 4.320 0.002 0.000 0.303 218 A C -0.463 177.132 177.584 0.017 0.000 1.059 218 A CA -0.653 51.388 52.037 0.007 0.000 0.788 218 A CB 0.735 19.728 19.000 -0.011 0.000 1.282 218 A HN 0.514 nan 8.150 nan 0.000 0.397 219 T N 2.963 117.527 114.554 0.016 0.000 2.867 219 T HA 0.408 4.760 4.350 0.002 0.000 0.297 219 T C 0.342 175.052 174.700 0.017 0.000 0.989 219 T CA 0.708 62.820 62.100 0.020 0.000 1.159 219 T CB -0.252 68.626 68.868 0.017 0.000 0.928 219 T HN 0.606 nan 8.240 nan 0.000 0.538 220 R N 3.029 123.543 120.500 0.023 0.000 2.808 220 R HA 0.502 4.843 4.340 0.002 0.000 0.272 220 R C -2.631 173.681 176.300 0.019 0.000 0.995 220 R CA -2.142 53.970 56.100 0.019 0.000 0.917 220 R CB 0.955 31.270 30.300 0.025 0.000 1.217 220 R HN 0.372 nan 8.270 nan 0.000 0.471 221 P HA 0.047 nan 4.420 nan 0.000 0.269 221 P C -1.010 176.296 177.300 0.010 0.000 1.215 221 P CA -0.157 62.950 63.100 0.011 0.000 0.780 221 P CB 0.574 32.279 31.700 0.009 0.000 0.898 222 K N 0.776 121.179 120.400 0.006 0.000 2.350 222 K HA 0.346 4.667 4.320 0.002 0.000 0.279 222 K C -0.497 176.098 176.600 -0.008 0.000 1.027 222 K CA -0.398 55.888 56.287 -0.003 0.000 0.969 222 K CB 0.524 33.021 32.500 -0.004 0.000 0.954 222 K HN 0.200 nan 8.250 nan 0.000 0.474 223 V N 3.819 123.720 119.914 -0.021 0.000 2.531 223 V HA 0.107 4.228 4.120 0.002 0.000 0.301 223 V C -0.181 175.883 176.094 -0.051 0.000 1.034 223 V CA -1.042 61.244 62.300 -0.023 0.000 0.865 223 V CB 1.457 33.276 31.823 -0.008 0.000 0.995 223 V HN 0.867 nan 8.190 nan 0.000 0.424 224 N N 3.590 122.267 118.700 -0.038 0.000 2.708 224 N HA -0.221 4.521 4.740 0.002 0.000 0.249 224 N C 1.203 176.677 175.510 -0.061 0.000 1.097 224 N CA 1.749 54.769 53.050 -0.050 0.000 0.710 224 N CB -1.148 37.300 38.487 -0.066 0.000 1.032 224 N HN 1.634 nan 8.380 nan 0.000 0.551 225 G N -1.901 106.873 108.800 -0.044 0.000 2.179 225 G HA2 -0.315 3.646 3.960 0.002 0.000 0.260 225 G HA3 -0.315 3.646 3.960 0.002 0.000 0.260 225 G C -0.099 174.776 174.900 -0.041 0.000 0.977 225 G CA 0.634 45.713 45.100 -0.034 0.000 0.641 225 G HN 0.438 nan 8.290 nan 0.000 0.533 226 L N -0.297 120.880 121.223 -0.077 0.000 2.365 226 L HA 0.676 5.017 4.340 0.002 0.000 0.273 226 L C 1.527 178.377 176.870 -0.034 0.000 1.000 226 L CA -0.309 54.481 54.840 -0.084 0.000 0.819 226 L CB 1.922 43.819 42.059 -0.270 0.000 1.284 226 L HN 0.070 nan 8.230 nan 0.000 0.418 227 G N 1.420 110.235 108.800 0.025 0.000 2.683 227 G HA2 0.100 4.061 3.960 0.002 0.000 0.213 227 G HA3 0.100 4.061 3.960 0.002 0.000 0.213 227 G C 0.679 175.639 174.900 0.101 0.000 1.142 227 G CA 0.405 45.535 45.100 0.051 0.000 0.793 227 G HN 0.705 nan 8.290 nan 0.000 0.534 228 G N -0.233 108.672 108.800 0.174 0.000 2.667 228 G HA2 0.500 4.461 3.960 0.002 0.000 0.250 228 G HA3 0.500 4.461 3.960 0.002 0.000 0.250 228 G C -0.364 174.765 174.900 0.380 0.000 1.212 228 G CA -0.444 44.859 45.100 0.339 0.000 0.874 228 G HN 0.161 nan 8.290 nan 0.000 0.561 229 R N -0.460 120.316 120.500 0.460 0.000 2.740 229 R HA 0.424 4.765 4.340 0.002 0.000 0.273 229 R C -0.847 175.670 176.300 0.361 0.000 0.998 229 R CA -0.769 55.580 56.100 0.415 0.000 0.900 229 R CB 2.039 32.489 30.300 0.250 0.000 1.223 229 R HN 0.520 nan 8.270 nan 0.000 0.466 230 M N 1.327 121.055 119.600 0.213 0.000 2.253 230 M HA 0.320 4.802 4.480 0.002 0.000 0.314 230 M C -0.299 175.759 176.300 -0.402 0.000 1.019 230 M CA -0.431 54.723 55.300 -0.243 0.000 0.932 230 M CB 2.412 34.756 32.600 -0.428 0.000 1.606 230 M HN 0.411 nan 8.290 nan 0.000 0.430 231 E N 3.663 123.564 120.200 -0.499 0.000 2.113 231 E HA 0.431 4.783 4.350 0.002 0.000 0.273 231 E C -1.671 174.530 176.600 -0.664 0.000 0.924 231 E CA -0.409 55.788 56.400 -0.339 0.000 0.764 231 E CB 0.945 30.639 29.700 -0.009 0.000 1.104 231 E HN 0.425 nan 8.360 nan 0.000 0.406 232 F N 1.960 121.677 119.950 -0.387 0.000 2.397 232 F HA 0.424 4.952 4.527 0.002 0.000 0.331 232 F C 0.493 175.799 175.800 -0.823 0.000 1.090 232 F CA -0.348 57.222 58.000 -0.717 0.000 1.065 232 F CB 2.032 40.401 39.000 -1.052 0.000 1.184 232 F HN 0.283 nan 8.300 nan 0.000 0.499 233 S N 1.787 116.986 115.700 -0.836 0.000 2.661 233 S HA 0.622 5.093 4.470 0.002 0.000 0.285 233 S C -1.624 172.338 174.600 -1.064 0.000 1.138 233 S CA -0.780 56.889 58.200 -0.885 0.000 0.855 233 S CB 2.298 64.934 63.200 -0.939 0.000 1.136 233 S HN 0.700 nan 8.310 nan 0.000 0.484 234 W N 0.014 120.838 121.300 -0.792 0.000 3.075 234 W HA 0.780 5.442 4.660 0.002 0.000 0.334 234 W C -1.448 175.091 176.519 0.035 0.000 1.243 234 W CA -0.671 56.443 57.345 -0.385 0.000 1.170 234 W CB 0.879 30.312 29.460 -0.045 0.000 1.452 234 W HN 0.675 nan 8.180 nan 0.000 0.572 235 T N 1.216 116.055 114.554 0.475 0.000 2.868 235 T HA 0.492 4.843 4.350 0.002 0.000 0.306 235 T C -2.030 172.935 174.700 0.442 0.000 1.224 235 T CA -0.536 61.716 62.100 0.255 0.000 1.012 235 T CB 1.908 70.981 68.868 0.342 0.000 1.221 235 T HN 0.442 nan 8.240 nan 0.000 0.499 236 L N 3.998 125.402 121.223 0.301 0.000 2.265 236 L HA 0.651 4.992 4.340 0.002 0.000 0.289 236 L C -0.843 176.143 176.870 0.193 0.000 1.033 236 L CA -0.685 54.336 54.840 0.302 0.000 0.814 236 L CB 0.721 42.956 42.059 0.294 0.000 1.203 236 L HN 0.612 nan 8.230 nan 0.000 0.423 237 L N 5.174 126.513 121.223 0.193 0.000 2.278 237 L HA 0.369 4.710 4.340 0.002 0.000 0.287 237 L C -0.145 176.774 176.870 0.082 0.000 1.072 237 L CA 0.143 55.064 54.840 0.135 0.000 0.819 237 L CB 0.226 42.389 42.059 0.174 0.000 1.176 237 L HN 0.560 nan 8.230 nan 0.000 0.435 238 D N 4.677 125.106 120.400 0.048 0.000 2.368 238 D HA 0.121 4.762 4.640 0.002 0.000 0.240 238 D C 0.371 176.626 176.300 -0.076 0.000 1.169 238 D CA 0.165 54.170 54.000 0.008 0.000 0.906 238 D CB 0.540 41.356 40.800 0.027 0.000 1.187 238 D HN 0.530 nan 8.370 nan 0.000 0.435 239 M N 0.511 120.000 119.600 -0.184 0.000 2.261 239 M HA -0.082 4.399 4.480 0.002 0.000 0.350 239 M C 0.166 176.215 176.300 -0.417 0.000 1.343 239 M CA 0.782 55.752 55.300 -0.549 0.000 1.003 239 M CB -0.055 32.106 32.600 -0.731 0.000 1.848 239 M HN 0.613 nan 8.290 nan 0.000 0.456 240 W N -0.615 120.679 121.300 -0.011 0.000 2.062 240 W HA -0.259 4.402 4.660 0.002 0.000 0.257 240 W C 0.096 176.587 176.519 -0.048 0.000 1.024 240 W CA 0.257 57.579 57.345 -0.039 0.000 0.471 240 W CB -1.659 27.787 29.460 -0.025 0.000 2.039 240 W HN 0.538 nan 8.180 nan 0.000 1.321 241 D N 0.244 120.685 120.400 0.067 0.000 2.348 241 D HA 0.501 5.142 4.640 0.002 0.000 0.249 241 D C 0.261 176.550 176.300 -0.018 0.000 1.110 241 D CA 0.224 54.244 54.000 0.034 0.000 0.967 241 D CB 1.142 41.958 40.800 0.026 0.000 1.139 241 D HN -0.152 nan 8.370 nan 0.000 0.466 242 T N 1.610 116.148 114.554 -0.026 0.000 2.829 242 T HA 0.464 4.816 4.350 0.002 0.000 0.280 242 T C -0.279 174.389 174.700 -0.054 0.000 0.999 242 T CA -0.531 61.538 62.100 -0.051 0.000 0.983 242 T CB 0.823 69.659 68.868 -0.053 0.000 0.968 242 T HN 0.300 nan 8.240 nan 0.000 0.446 243 I N 3.374 123.919 120.570 -0.042 0.000 2.377 243 I HA 0.439 4.611 4.170 0.002 0.000 0.293 243 I C -0.881 175.105 176.117 -0.218 0.000 0.987 243 I CA -0.734 60.461 61.300 -0.174 0.000 1.185 243 I CB 0.801 38.694 38.000 -0.178 0.000 1.341 243 I HN 0.461 nan 8.210 nan 0.000 0.455 244 N N 7.326 125.815 118.700 -0.351 0.000 2.372 244 N HA 0.402 5.143 4.740 0.002 0.000 0.285 244 N C -1.471 173.772 175.510 -0.446 0.000 1.008 244 N CA -0.234 52.668 53.050 -0.246 0.000 0.880 244 N CB 1.718 40.131 38.487 -0.125 0.000 1.239 244 N HN 0.325 nan 8.380 nan 0.000 0.484 245 F N 0.671 120.612 119.950 -0.014 0.000 2.450 245 F HA 0.375 4.903 4.527 0.002 0.000 0.332 245 F C 0.769 176.601 175.800 0.053 0.000 1.093 245 F CA -0.648 57.339 58.000 -0.022 0.000 1.003 245 F CB 1.663 40.687 39.000 0.041 0.000 1.151 245 F HN 0.326 nan 8.300 nan 0.000 0.474 246 E N 1.828 122.161 120.200 0.222 0.000 2.291 246 E HA 0.552 4.904 4.350 0.002 0.000 0.276 246 E C -1.780 174.895 176.600 0.125 0.000 0.896 246 E CA -0.415 56.108 56.400 0.205 0.000 0.774 246 E CB 1.895 31.726 29.700 0.218 0.000 1.227 246 E HN 0.559 nan 8.360 nan 0.000 0.413 247 S N 1.756 117.442 115.700 -0.023 0.000 2.537 247 S HA 0.334 4.806 4.470 0.002 0.000 0.271 247 S C -0.166 174.250 174.600 -0.307 0.000 1.148 247 S CA -0.108 57.890 58.200 -0.336 0.000 0.868 247 S CB 1.572 64.662 63.200 -0.184 0.000 1.115 247 S HN 0.595 nan 8.310 nan 0.000 0.461 248 T N 0.041 114.191 114.554 -0.673 0.000 3.092 248 T HA 0.619 4.970 4.350 0.002 0.000 0.258 248 T C 0.679 175.020 174.700 -0.599 0.000 1.031 248 T CA 0.202 62.114 62.100 -0.313 0.000 0.925 248 T CB 0.081 68.770 68.868 -0.299 0.000 1.036 248 T HN 1.378 nan 8.240 nan 0.000 0.544 249 G N 0.665 108.993 108.800 -0.786 0.000 2.368 249 G HA2 0.379 4.340 3.960 0.002 0.000 0.301 249 G HA3 0.379 4.340 3.960 0.002 0.000 0.301 249 G C -0.495 173.866 174.900 -0.897 0.000 1.640 249 G CA -0.400 43.986 45.100 -1.190 0.000 0.941 249 G HN 0.075 nan 8.290 nan 0.000 0.695 250 N N -2.608 115.373 118.700 -1.198 0.000 2.984 250 N HA -0.168 4.573 4.740 0.002 0.000 0.227 250 N C 0.284 175.583 175.510 -0.352 0.000 0.903 250 N CA 1.049 53.605 53.050 -0.823 0.000 0.995 250 N CB -1.148 36.935 38.487 -0.673 0.000 1.065 250 N HN 1.218 nan 8.380 nan 0.000 0.585 251 L N 1.813 122.888 121.223 -0.247 0.000 2.455 251 L HA 0.315 4.657 4.340 0.002 0.000 0.272 251 L C -0.242 176.554 176.870 -0.123 0.000 1.174 251 L CA 0.046 54.797 54.840 -0.148 0.000 0.869 251 L CB 0.255 42.225 42.059 -0.149 0.000 1.130 251 L HN 0.069 nan 8.230 nan 0.000 0.474 252 I N 6.327 126.831 120.570 -0.110 0.000 2.337 252 I HA 0.398 4.569 4.170 0.002 0.000 0.285 252 I C 0.470 176.593 176.117 0.010 0.000 1.041 252 I CA -0.481 60.793 61.300 -0.042 0.000 1.199 252 I CB 0.237 38.209 38.000 -0.047 0.000 1.370 252 I HN 0.762 nan 8.210 nan 0.000 0.470 253 A N 9.863 132.642 122.820 -0.068 0.000 2.316 253 A HA 0.762 5.083 4.320 0.002 0.000 0.284 253 A C -2.347 175.226 177.584 -0.019 0.000 1.115 253 A CA -1.244 50.687 52.037 -0.176 0.000 0.812 253 A CB 0.167 19.048 19.000 -0.198 0.000 1.064 253 A HN 0.435 nan 8.150 nan 0.000 0.489 254 P HA 0.134 nan 4.420 nan 0.000 0.275 254 P C -0.025 177.294 177.300 0.032 0.000 1.227 254 P CA 0.030 63.164 63.100 0.056 0.000 0.781 254 P CB 1.299 33.064 31.700 0.109 0.000 0.906 255 E N 1.680 121.906 120.200 0.043 0.000 2.276 255 E HA -0.021 4.330 4.350 0.002 0.000 0.193 255 E C -0.294 176.038 176.600 -0.448 0.000 0.983 255 E CA 0.410 56.704 56.400 -0.176 0.000 0.861 255 E CB 0.125 29.696 29.700 -0.215 0.000 0.817 255 E HN 0.464 nan 8.360 nan 0.000 0.485 256 Y N -1.180 119.069 120.300 -0.086 0.000 2.587 256 Y HA 0.631 5.182 4.550 0.002 0.000 0.337 256 Y C 0.505 176.279 175.900 -0.211 0.000 1.065 256 Y CA -0.774 57.198 58.100 -0.212 0.000 1.126 256 Y CB 2.086 40.342 38.460 -0.340 0.000 1.279 256 Y HN -0.105 nan 8.280 nan 0.000 0.489 257 G N 0.299 109.026 108.800 -0.121 0.000 2.533 257 G HA2 0.619 4.581 3.960 0.002 0.000 0.304 257 G HA3 0.619 4.581 3.960 0.002 0.000 0.304 257 G C -2.052 172.720 174.900 -0.213 0.000 1.263 257 G CA -0.691 44.369 45.100 -0.066 0.000 0.964 257 G HN 0.382 nan 8.290 nan 0.000 0.479 258 F N 1.215 121.184 119.950 0.032 0.000 2.308 258 F HA 0.381 4.909 4.527 0.002 0.000 0.370 258 F C 0.839 176.659 175.800 0.034 0.000 1.100 258 F CA -0.732 57.274 58.000 0.011 0.000 1.108 258 F CB 1.817 40.782 39.000 -0.058 0.000 1.293 258 F HN 0.217 nan 8.300 nan 0.000 0.478 259 K N 4.610 125.095 120.400 0.142 0.000 2.412 259 K HA 0.267 4.589 4.320 0.002 0.000 0.281 259 K C -0.147 176.524 176.600 0.117 0.000 1.027 259 K CA -0.262 56.090 56.287 0.107 0.000 0.989 259 K CB 0.528 33.064 32.500 0.059 0.000 0.935 259 K HN 0.634 nan 8.250 nan 0.000 0.475 260 I N 4.845 125.469 120.570 0.091 0.000 2.406 260 I HA -0.095 4.076 4.170 0.002 0.000 0.293 260 I C 1.217 177.349 176.117 0.025 0.000 1.101 260 I CA 0.131 61.470 61.300 0.065 0.000 1.334 260 I CB 0.821 38.853 38.000 0.053 0.000 1.421 260 I HN 0.738 nan 8.210 nan 0.000 0.513 261 S N 4.767 120.472 115.700 0.008 0.000 2.502 261 S HA 0.182 4.653 4.470 0.002 0.000 0.215 261 S C 0.430 174.997 174.600 -0.054 0.000 1.009 261 S CA -0.218 57.973 58.200 -0.015 0.000 0.908 261 S CB 0.452 63.651 63.200 -0.002 0.000 0.801 261 S HN 0.673 nan 8.310 nan 0.000 0.505 262 K N -0.361 119.980 120.400 -0.099 0.000 2.466 262 K HA 0.603 4.924 4.320 0.002 0.000 0.277 262 K C -0.622 175.898 176.600 -0.133 0.000 1.039 262 K CA -0.105 56.106 56.287 -0.127 0.000 0.904 262 K CB 1.336 33.726 32.500 -0.184 0.000 1.506 262 K HN 0.408 nan 8.250 nan 0.000 0.441 263 G N 0.187 108.955 108.800 -0.054 0.000 2.371 263 G HA2 -0.061 3.900 3.960 0.002 0.000 0.663 263 G HA3 -0.061 3.900 3.960 0.002 0.000 0.663 263 G C -1.363 173.523 174.900 -0.024 0.000 1.311 263 G CA -0.397 44.679 45.100 -0.040 0.000 0.985 263 G HN 0.457 nan 8.290 nan 0.000 0.566 264 S N -0.320 115.374 115.700 -0.011 0.000 2.488 264 S HA 0.656 5.127 4.470 0.002 0.000 0.278 264 S C 0.680 175.295 174.600 0.025 0.000 1.259 264 S CA 1.081 59.283 58.200 0.003 0.000 1.061 264 S CB 0.721 63.923 63.200 0.004 0.000 0.910 264 S HN 1.506 nan 8.310 nan 0.000 0.491 265 S N 2.926 118.654 115.700 0.047 0.000 4.205 265 S HA 0.979 5.450 4.470 0.002 0.000 0.268 265 S C -0.201 174.458 174.600 0.098 0.000 1.082 265 S CA 0.142 58.410 58.200 0.115 0.000 1.431 265 S CB 0.967 64.279 63.200 0.187 0.000 1.370 265 S HN 1.406 nan 8.310 nan 0.000 0.740 266 G N 0.352 109.232 108.800 0.133 0.000 2.352 266 G HA2 0.279 4.240 3.960 0.002 0.000 0.305 266 G HA3 0.279 4.240 3.960 0.002 0.000 0.305 266 G C -1.975 172.969 174.900 0.072 0.000 1.537 266 G CA -0.780 44.361 45.100 0.068 0.000 0.959 266 G HN 0.658 nan 8.290 nan 0.000 0.668 267 I N 1.497 122.074 120.570 0.011 0.000 2.321 267 I HA 0.440 4.612 4.170 0.002 0.000 0.291 267 I C 0.553 176.662 176.117 -0.013 0.000 0.998 267 I CA -0.527 60.760 61.300 -0.021 0.000 1.227 267 I CB 1.727 39.683 38.000 -0.073 0.000 1.368 267 I HN 0.563 nan 8.210 nan 0.000 0.466 268 M N 6.809 126.417 119.600 0.014 0.000 2.157 268 M HA 0.342 4.823 4.480 0.002 0.000 0.354 268 M C -0.767 175.509 176.300 -0.039 0.000 1.170 268 M CA -0.596 54.691 55.300 -0.022 0.000 1.060 268 M CB 0.688 33.289 32.600 0.001 0.000 1.615 268 M HN 0.322 nan 8.290 nan 0.000 0.460 269 K N 3.691 124.057 120.400 -0.057 0.000 2.316 269 K HA 0.330 4.651 4.320 0.002 0.000 0.289 269 K C -0.552 176.012 176.600 -0.060 0.000 1.070 269 K CA 0.019 56.274 56.287 -0.052 0.000 0.928 269 K CB 0.931 33.408 32.500 -0.038 0.000 1.039 269 K HN 0.802 nan 8.250 nan 0.000 0.480 270 T N 1.046 115.569 114.554 -0.052 0.000 2.942 270 T HA 0.214 4.566 4.350 0.002 0.000 0.327 270 T C -0.161 174.513 174.700 -0.042 0.000 1.360 270 T CA -0.538 61.532 62.100 -0.051 0.000 1.055 270 T CB 0.966 69.804 68.868 -0.050 0.000 1.261 270 T HN 0.400 nan 8.240 nan 0.000 0.485 271 E N 1.717 121.896 120.200 -0.035 0.000 2.479 271 E HA 0.225 4.576 4.350 0.002 0.000 0.193 271 E C 1.145 177.727 176.600 -0.031 0.000 1.049 271 E CA 0.105 56.486 56.400 -0.031 0.000 0.870 271 E CB 0.188 29.875 29.700 -0.022 0.000 0.944 271 E HN 0.724 nan 8.360 nan 0.000 0.492 272 G N 0.066 108.847 108.800 -0.031 0.000 2.543 272 G HA2 0.323 4.284 3.960 0.002 0.000 0.290 272 G HA3 0.323 4.284 3.960 0.002 0.000 0.290 272 G C -0.439 174.442 174.900 -0.032 0.000 1.310 272 G CA -0.114 44.971 45.100 -0.025 0.000 1.025 272 G HN 0.030 nan 8.290 nan 0.000 0.502 273 T N -1.045 113.492 114.554 -0.027 0.000 2.907 273 T HA 0.451 4.802 4.350 0.002 0.000 0.292 273 T C -0.660 174.024 174.700 -0.027 0.000 1.043 273 T CA -0.538 61.540 62.100 -0.037 0.000 1.003 273 T CB 1.314 70.159 68.868 -0.037 0.000 1.084 273 T HN 0.463 nan 8.240 nan 0.000 0.483 274 L N 3.643 124.841 121.223 -0.042 0.000 2.455 274 L HA 0.438 4.780 4.340 0.002 0.000 0.272 274 L C 0.162 177.020 176.870 -0.019 0.000 1.174 274 L CA 0.637 55.459 54.840 -0.031 0.000 0.869 274 L CB 0.133 42.154 42.059 -0.064 0.000 1.130 274 L HN 0.689 nan 8.230 nan 0.000 0.474 275 E N 2.560 122.759 120.200 -0.002 0.000 2.243 275 E HA 0.227 4.578 4.350 0.002 0.000 0.260 275 E C -0.701 175.899 176.600 0.001 0.000 0.985 275 E CA -0.943 55.456 56.400 -0.001 0.000 0.858 275 E CB 0.918 30.622 29.700 0.006 0.000 1.210 275 E HN 0.508 nan 8.360 nan 0.000 0.411 276 N N 1.595 120.295 118.700 -0.001 0.000 2.739 276 N HA 0.081 4.822 4.740 0.002 0.000 0.266 276 N C -1.476 174.037 175.510 0.006 0.000 1.168 276 N CA -0.157 52.893 53.050 0.000 0.000 1.055 276 N CB -0.806 37.679 38.487 -0.003 0.000 1.393 276 N HN 0.489 nan 8.380 nan 0.000 0.514 277 c N 0.635 119.242 118.600 0.011 0.000 3.288 277 c HA 0.816 5.387 4.570 0.002 0.000 0.318 277 c C -0.594 173.509 174.090 0.021 0.000 1.356 277 c CA -1.153 55.185 56.329 0.015 0.000 1.359 277 c CB 1.134 43.655 42.510 0.018 0.000 1.688 277 c HN 0.550 nan 8.230 nan 0.000 0.467 278 E N 0.307 120.519 120.200 0.019 0.000 2.266 278 E HA 0.795 5.146 4.350 0.002 0.000 0.268 278 E C -0.820 175.790 176.600 0.018 0.000 0.879 278 E CA 0.131 56.543 56.400 0.021 0.000 0.762 278 E CB 2.136 31.845 29.700 0.014 0.000 1.199 278 E HN 1.049 nan 8.360 nan 0.000 0.422 279 T N 2.324 116.889 114.554 0.020 0.000 2.843 279 T HA 0.416 4.767 4.350 0.002 0.000 0.302 279 T C -0.234 174.467 174.700 0.001 0.000 1.232 279 T CA -0.533 61.569 62.100 0.005 0.000 1.009 279 T CB 1.024 69.888 68.868 -0.007 0.000 1.254 279 T HN 0.518 nan 8.240 nan 0.000 0.504 280 K N 0.259 120.651 120.400 -0.014 0.000 2.354 280 K HA 0.327 4.648 4.320 0.002 0.000 0.194 280 K C 0.090 176.667 176.600 -0.040 0.000 1.038 280 K CA 0.032 56.309 56.287 -0.018 0.000 1.052 280 K CB 0.561 33.051 32.500 -0.016 0.000 0.861 280 K HN 0.409 nan 8.250 nan 0.000 0.535 281 c N 1.721 120.285 118.600 -0.061 0.000 2.522 281 c HA 0.360 4.931 4.570 0.002 0.000 0.344 281 c C -1.539 172.469 174.090 -0.137 0.000 1.104 281 c CA -0.635 55.634 56.329 -0.101 0.000 1.317 281 c CB 0.545 42.989 42.510 -0.109 0.000 1.896 281 c HN 0.276 nan 8.230 nan 0.000 0.443 282 Q N 3.314 122.995 119.800 -0.199 0.000 2.293 282 Q HA 0.717 5.058 4.340 0.002 0.000 0.261 282 Q C 0.137 175.960 176.000 -0.294 0.000 0.960 282 Q CA 0.133 55.775 55.803 -0.269 0.000 0.882 282 Q CB 1.744 30.203 28.738 -0.464 0.000 1.275 282 Q HN 0.890 nan 8.270 nan 0.000 0.445 283 T N 0.496 114.889 114.554 -0.268 0.000 2.950 283 T HA 0.596 4.947 4.350 0.002 0.000 0.288 283 T C -2.031 172.455 174.700 -0.357 0.000 1.035 283 T CA -2.173 59.745 62.100 -0.303 0.000 1.028 283 T CB 1.341 70.065 68.868 -0.241 0.000 1.109 283 T HN 0.433 nan 8.240 nan 0.000 0.514 284 P HA 0.114 nan 4.420 nan 0.000 0.222 284 P C 1.424 178.536 177.300 -0.313 0.000 1.147 284 P CA 0.667 63.529 63.100 -0.398 0.000 0.790 284 P CB -0.037 31.343 31.700 -0.534 0.000 0.780 285 L N -2.634 118.366 121.223 -0.371 0.000 2.341 285 L HA 0.241 4.583 4.340 0.002 0.000 0.214 285 L C 1.205 177.842 176.870 -0.388 0.000 1.115 285 L CA 0.541 55.167 54.840 -0.356 0.000 0.820 285 L CB -0.613 41.170 42.059 -0.461 0.000 0.944 285 L HN 0.093 nan 8.230 nan 0.000 0.452 286 G N -0.999 107.600 108.800 -0.335 0.000 2.352 286 G HA2 0.383 4.344 3.960 0.002 0.000 0.302 286 G HA3 0.383 4.344 3.960 0.002 0.000 0.302 286 G C -1.724 173.114 174.900 -0.103 0.000 1.370 286 G CA -0.356 44.669 45.100 -0.124 0.000 0.918 286 G HN 0.069 nan 8.290 nan 0.000 0.610 287 A N -0.393 122.425 122.820 -0.003 0.000 2.316 287 A HA 0.818 5.139 4.320 0.002 0.000 0.284 287 A C 0.084 177.677 177.584 0.015 0.000 1.115 287 A CA -0.393 51.629 52.037 -0.024 0.000 0.812 287 A CB 0.423 19.417 19.000 -0.011 0.000 1.064 287 A HN 0.870 nan 8.150 nan 0.000 0.489 288 I N 1.988 122.537 120.570 -0.035 0.000 2.377 288 I HA 0.262 4.434 4.170 0.002 0.000 0.293 288 I C -0.252 175.850 176.117 -0.024 0.000 0.987 288 I CA -0.497 60.787 61.300 -0.027 0.000 1.185 288 I CB 1.725 39.659 38.000 -0.110 0.000 1.341 288 I HN 0.650 nan 8.210 nan 0.000 0.455 289 N N 4.354 123.052 118.700 -0.003 0.000 2.623 289 N HA 0.367 5.108 4.740 0.002 0.000 0.256 289 N C -1.237 174.276 175.510 0.005 0.000 1.045 289 N CA -0.085 52.964 53.050 -0.002 0.000 0.863 289 N CB 1.338 39.827 38.487 0.003 0.000 1.182 289 N HN 0.647 nan 8.380 nan 0.000 0.523 290 T N -0.036 114.519 114.554 0.003 0.000 2.868 290 T HA 0.396 4.747 4.350 0.002 0.000 0.306 290 T C 0.668 175.373 174.700 0.009 0.000 1.224 290 T CA -0.320 61.788 62.100 0.014 0.000 1.012 290 T CB 0.885 69.772 68.868 0.032 0.000 1.221 290 T HN 0.397 nan 8.240 nan 0.000 0.499 291 T N 0.970 115.532 114.554 0.013 0.000 3.040 291 T HA 0.399 4.750 4.350 0.002 0.000 0.250 291 T C 0.913 175.619 174.700 0.010 0.000 1.058 291 T CA -0.218 61.886 62.100 0.007 0.000 0.988 291 T CB -0.265 68.607 68.868 0.007 0.000 0.993 291 T HN 0.429 nan 8.240 nan 0.000 0.519 292 L N 2.871 124.111 121.223 0.029 0.000 2.456 292 L HA 0.218 4.560 4.340 0.002 0.000 0.272 292 L C -0.770 176.109 176.870 0.016 0.000 1.189 292 L CA -1.628 53.239 54.840 0.044 0.000 0.846 292 L CB 0.560 42.669 42.059 0.084 0.000 1.111 292 L HN 0.021 nan 8.230 nan 0.000 0.475 293 P HA -0.062 nan 4.420 nan 0.000 0.222 293 P C -0.052 177.029 177.300 -0.365 0.000 1.153 293 P CA 1.129 64.089 63.100 -0.233 0.000 0.798 293 P CB 0.270 31.753 31.700 -0.361 0.000 0.796 294 F N -0.142 119.843 119.950 0.058 0.000 2.556 294 F HA 0.482 5.011 4.527 0.002 0.000 0.327 294 F C 0.958 176.833 175.800 0.125 0.000 1.059 294 F CA -0.752 57.280 58.000 0.052 0.000 0.953 294 F CB 1.213 40.201 39.000 -0.021 0.000 1.227 294 F HN -0.055 nan 8.300 nan 0.000 0.478 295 H N -1.253 117.962 119.070 0.241 0.000 2.985 295 H HA 0.492 5.050 4.556 0.003 0.000 0.360 295 H C -1.047 174.361 175.328 0.133 0.000 1.221 295 H CA -1.132 55.022 56.048 0.176 0.000 1.121 295 H CB 1.340 31.209 29.762 0.177 0.000 1.854 295 H HN 0.384 nan 8.280 nan 0.000 0.551 296 N N 1.661 120.408 118.700 0.078 0.000 2.351 296 N HA 0.072 4.813 4.740 0.002 0.000 0.254 296 N C -0.237 175.489 175.510 0.359 0.000 1.241 296 N CA -0.189 52.853 53.050 -0.013 0.000 0.883 296 N CB 0.195 38.629 38.487 -0.089 0.000 1.202 296 N HN 0.386 nan 8.380 nan 0.000 0.512 297 V N -0.241 120.045 119.914 0.621 0.000 2.302 297 V HA 0.007 4.128 4.120 0.002 0.000 0.243 297 V C 0.498 176.820 176.094 0.380 0.000 1.036 297 V CA 1.331 63.919 62.300 0.480 0.000 1.020 297 V CB -0.587 31.482 31.823 0.410 0.000 0.657 297 V HN 0.621 nan 8.190 nan 0.000 0.453 298 H N -1.186 118.011 119.070 0.213 0.000 3.121 298 H HA 0.185 4.742 4.556 0.002 0.000 0.337 298 H C -2.461 172.485 175.328 -0.637 0.000 1.198 298 H CA -0.820 55.119 56.048 -0.182 0.000 1.274 298 H CB 2.456 32.143 29.762 -0.126 0.000 1.954 298 H HN -0.099 nan 8.280 nan 0.000 0.531 299 P HA 0.006 nan 4.420 nan 0.000 0.223 299 P C 0.371 177.550 177.300 -0.201 0.000 1.151 299 P CA 0.583 63.118 63.100 -0.941 0.000 0.787 299 P CB 0.888 32.155 31.700 -0.722 0.000 0.788 300 L N 1.196 122.514 121.223 0.159 0.000 2.314 300 L HA 0.284 4.625 4.340 0.002 0.000 0.275 300 L C 0.638 177.505 176.870 -0.005 0.000 1.068 300 L CA -0.423 54.471 54.840 0.090 0.000 0.894 300 L CB 0.621 42.751 42.059 0.117 0.000 1.275 300 L HN -0.041 nan 8.230 nan 0.000 0.432 301 T N -0.002 114.539 114.554 -0.022 0.000 2.932 301 T HA 0.796 5.147 4.350 0.002 0.000 0.289 301 T C -0.381 174.261 174.700 -0.097 0.000 1.039 301 T CA -0.683 61.369 62.100 -0.080 0.000 1.024 301 T CB 2.260 71.104 68.868 -0.041 0.000 1.090 301 T HN 0.195 nan 8.240 nan 0.000 0.496 302 I N 1.358 121.831 120.570 -0.162 0.000 2.498 302 I HA 0.694 4.865 4.170 0.002 0.000 0.290 302 I C 0.804 176.847 176.117 -0.123 0.000 1.032 302 I CA -0.252 60.962 61.300 -0.142 0.000 1.073 302 I CB 1.636 39.510 38.000 -0.209 0.000 1.251 302 I HN 1.277 nan 8.210 nan 0.000 0.426 303 G N 4.692 113.454 108.800 -0.063 0.000 2.384 303 G HA2 -0.103 3.858 3.960 0.002 0.000 0.204 303 G HA3 -0.103 3.858 3.960 0.002 0.000 0.204 303 G C -0.957 173.923 174.900 -0.032 0.000 1.237 303 G CA -0.831 44.243 45.100 -0.043 0.000 1.060 303 G HN 0.601 nan 8.290 nan 0.000 0.514 304 E N 0.230 120.412 120.200 -0.030 0.000 1.963 304 E HA 0.489 4.840 4.350 0.002 0.000 0.274 304 E C -0.329 176.253 176.600 -0.030 0.000 1.061 304 E CA -0.319 56.068 56.400 -0.023 0.000 0.847 304 E CB 0.620 30.309 29.700 -0.018 0.000 1.083 304 E HN 0.599 nan 8.360 nan 0.000 0.402 305 c N 3.302 121.888 118.600 -0.022 0.000 2.562 305 c HA 0.539 5.111 4.570 0.002 0.000 0.332 305 c C -1.917 172.185 174.090 0.021 0.000 1.201 305 c CA -1.649 54.664 56.329 -0.026 0.000 1.803 305 c CB 1.033 43.524 42.510 -0.032 0.000 2.328 305 c HN 0.591 nan 8.230 nan 0.000 0.500 306 P HA 0.210 nan 4.420 nan 0.000 0.275 306 P C -0.983 176.459 177.300 0.235 0.000 1.266 306 P CA -0.336 62.833 63.100 0.115 0.000 0.793 306 P CB 0.383 32.193 31.700 0.183 0.000 1.074 307 K N 0.699 121.160 120.400 0.102 0.000 2.297 307 K HA 0.162 4.483 4.320 0.002 0.000 0.286 307 K C -0.375 176.341 176.600 0.193 0.000 1.053 307 K CA -0.278 56.086 56.287 0.129 0.000 0.940 307 K CB -0.109 32.379 32.500 -0.020 0.000 1.019 307 K HN 0.479 nan 8.250 nan 0.000 0.475 308 Y N 3.262 123.540 120.300 -0.037 0.000 2.402 308 Y HA 0.201 4.752 4.550 0.001 0.000 0.333 308 Y C -0.085 175.755 175.900 -0.100 0.000 1.076 308 Y CA -0.421 57.479 58.100 -0.334 0.000 1.299 308 Y CB 0.540 38.836 38.460 -0.274 0.000 1.197 308 Y HN 0.323 nan 8.280 nan 0.000 0.517 309 V N 3.413 122.841 119.914 -0.810 0.000 3.001 309 V HA 0.486 4.608 4.120 0.002 0.000 0.314 309 V C 0.254 175.761 176.094 -0.978 0.000 1.099 309 V CA -1.297 60.572 62.300 -0.717 0.000 0.989 309 V CB 2.236 33.813 31.823 -0.411 0.000 1.040 309 V HN 0.772 nan 8.190 nan 0.000 0.434 310 K N 0.675 120.718 120.400 -0.595 0.000 2.504 310 K HA 0.135 4.456 4.320 0.002 0.000 0.195 310 K C 0.719 177.175 176.600 -0.240 0.000 1.036 310 K CA 0.392 56.466 56.287 -0.356 0.000 0.984 310 K CB -0.011 32.387 32.500 -0.170 0.000 0.788 310 K HN 0.758 nan 8.250 nan 0.000 0.488 311 S N 1.649 117.191 115.700 -0.264 0.000 2.558 311 S HA -0.021 4.450 4.470 0.002 0.000 0.288 311 S C 0.924 175.444 174.600 -0.134 0.000 1.318 311 S CA -0.024 58.062 58.200 -0.191 0.000 1.056 311 S CB 0.902 63.964 63.200 -0.231 0.000 0.853 311 S HN 0.245 nan 8.310 nan 0.000 0.505 312 E N 1.127 121.272 120.200 -0.092 0.000 2.318 312 E HA -0.007 4.344 4.350 0.002 0.000 0.193 312 E C 0.090 176.660 176.600 -0.050 0.000 0.998 312 E CA 0.530 56.896 56.400 -0.056 0.000 0.859 312 E CB 0.190 29.866 29.700 -0.039 0.000 0.812 312 E HN 0.644 nan 8.360 nan 0.000 0.492 313 K N 0.088 120.445 120.400 -0.071 0.000 2.542 313 K HA 0.492 4.814 4.320 0.002 0.000 0.259 313 K C -1.285 175.260 176.600 -0.092 0.000 0.932 313 K CA -0.577 55.673 56.287 -0.061 0.000 0.820 313 K CB 1.476 33.951 32.500 -0.042 0.000 1.345 313 K HN -0.141 nan 8.250 nan 0.000 0.432 314 L N 2.771 123.946 121.223 -0.080 0.000 2.529 314 L HA 0.384 4.725 4.340 0.002 0.000 0.260 314 L C -1.446 175.402 176.870 -0.037 0.000 0.997 314 L CA -0.944 53.836 54.840 -0.099 0.000 0.885 314 L CB 2.043 43.989 42.059 -0.188 0.000 1.185 314 L HN 0.473 nan 8.230 nan 0.000 0.442 315 V N 4.106 124.003 119.914 -0.027 0.000 2.444 315 V HA 0.424 4.546 4.120 0.002 0.000 0.294 315 V C 0.055 176.150 176.094 0.001 0.000 1.022 315 V CA -0.410 61.889 62.300 -0.002 0.000 0.850 315 V CB 2.361 34.184 31.823 -0.000 0.000 0.992 315 V HN 0.495 nan 8.190 nan 0.000 0.426 316 L N 4.259 125.492 121.223 0.018 0.000 2.292 316 L HA 0.654 4.995 4.340 0.002 0.000 0.284 316 L C 0.870 177.756 176.870 0.027 0.000 1.065 316 L CA -0.215 54.637 54.840 0.021 0.000 0.806 316 L CB 1.458 43.537 42.059 0.034 0.000 1.175 316 L HN 0.790 nan 8.230 nan 0.000 0.431 317 A N 2.104 124.937 122.820 0.023 0.000 2.477 317 A HA 0.401 4.723 4.320 0.002 0.000 0.246 317 A C 0.881 178.489 177.584 0.040 0.000 1.078 317 A CA 0.310 52.367 52.037 0.033 0.000 0.770 317 A CB 0.360 19.374 19.000 0.023 0.000 1.011 317 A HN 0.893 nan 8.150 nan 0.000 0.494 318 T N 0.328 114.919 114.554 0.062 0.000 3.125 318 T HA 0.372 4.723 4.350 0.002 0.000 0.252 318 T C 1.161 175.898 174.700 0.062 0.000 0.981 318 T CA 0.685 62.816 62.100 0.052 0.000 1.069 318 T CB -0.644 68.253 68.868 0.049 0.000 1.091 318 T HN 1.016 nan 8.240 nan 0.000 0.460 319 G N 2.284 111.166 108.800 0.136 0.000 2.494 319 G HA2 0.603 4.564 3.960 0.002 0.000 0.270 319 G HA3 0.603 4.564 3.960 0.002 0.000 0.270 319 G C -0.202 174.768 174.900 0.117 0.000 1.423 319 G CA -0.673 44.538 45.100 0.186 0.000 1.055 319 G HN 0.771 nan 8.290 nan 0.000 0.536 320 L N -2.604 118.697 121.223 0.130 0.000 2.365 320 L HA 0.708 5.049 4.340 0.002 0.000 0.267 320 L C 0.795 177.685 176.870 0.032 0.000 1.033 320 L CA -1.302 53.566 54.840 0.047 0.000 0.802 320 L CB 1.053 43.120 42.059 0.012 0.000 1.267 320 L HN 0.484 nan 8.230 nan 0.000 0.457 321 R N 1.520 122.008 120.500 -0.021 0.000 2.504 321 R HA -0.050 4.291 4.340 0.002 0.000 0.291 321 R C -0.476 175.832 176.300 0.014 0.000 0.974 321 R CA 0.074 56.163 56.100 -0.018 0.000 1.077 321 R CB 0.064 30.334 30.300 -0.049 0.000 0.926 321 R HN 0.770 nan 8.270 nan 0.000 0.407 322 N N 3.895 122.607 118.700 0.019 0.000 2.406 322 N HA 0.128 4.870 4.740 0.002 0.000 0.251 322 N C -1.520 174.011 175.510 0.035 0.000 1.069 322 N CA -0.317 52.747 53.050 0.023 0.000 0.947 322 N CB 1.197 39.674 38.487 -0.015 0.000 1.111 322 N HN 0.288 nan 8.380 nan 0.000 0.497 323 V N 5.575 125.541 119.914 0.087 0.000 2.357 323 V HA 0.371 4.492 4.120 0.002 0.000 0.284 323 V C -1.384 174.738 176.094 0.047 0.000 1.018 323 V CA -1.348 61.011 62.300 0.097 0.000 0.841 323 V CB 0.803 32.755 31.823 0.215 0.000 0.991 323 V HN 0.665 nan 8.190 nan 0.000 0.437 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 324 P CB 0.000 31.700 31.700 -0.000 0.000 0.726