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 3lia_1_B DATA FIRST_RESID 41 DATA SEQUENCE KLAYEKSIEM AGNYANQFDA QMEANQAIAR TLACTMAEYG SQDREEAMSI DATA SEQUENCE IKRILNENPQ LIGVYLGYEP DAFDGRDKNY INAPGHDSTG RFVPYCNKIN DATA SEQUENCE GPVIIEPLVH YDSSDYYQLP KTTGKDTLTE PYFYEGIFMV SYDSPIFKNG DATA SEQUENCE EFAGIAGVDV PLEYVDDVAS SIRTFDTGYA FMVSNTGIFL SHPTQKNWIG DATA SEQUENCE EKSLSDFDVE EIKNAASDIR EGIGGHVEIK DPITGKTVIM FYEPVKTGDF DATA SEQUENCE SFVLVVPKEE MLA 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.683 176.600 0.139 0.000 0.988 41 K CA 0.000 56.368 56.287 0.134 0.000 0.838 41 K CB 0.000 32.534 32.500 0.057 0.000 1.064 42 L N 1.989 123.267 121.223 0.092 0.000 2.043 42 L HA -0.229 4.113 4.340 0.002 0.000 0.212 42 L C 2.496 179.408 176.870 0.070 0.000 1.075 42 L CA 1.938 56.817 54.840 0.065 0.000 0.752 42 L CB -0.526 41.560 42.059 0.045 0.000 0.891 42 L HN 0.397 nan 8.230 nan 0.000 0.432 43 A N -0.490 122.382 122.820 0.086 0.000 1.859 43 A HA -0.295 4.026 4.320 0.002 0.000 0.217 43 A C 2.015 179.603 177.584 0.006 0.000 1.198 43 A CA 1.932 53.995 52.037 0.043 0.000 0.629 43 A CB -1.151 17.847 19.000 -0.003 0.000 0.830 43 A HN 0.364 nan 8.150 nan 0.000 0.446 44 Y N 0.020 120.320 120.300 -0.000 0.000 2.128 44 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 44 Y C 2.599 178.431 175.900 -0.113 0.000 1.154 44 Y CA 2.120 60.214 58.100 -0.010 0.000 1.149 44 Y CB -0.360 38.103 38.460 0.006 0.000 0.976 44 Y HN 0.448 nan 8.280 nan 0.000 0.505 45 E N -0.269 119.995 120.200 0.107 0.000 2.110 45 E HA -0.222 4.130 4.350 0.002 0.000 0.193 45 E C 2.199 178.768 176.600 -0.052 0.000 0.988 45 E CA 0.920 57.334 56.400 0.024 0.000 0.804 45 E CB -0.086 29.634 29.700 0.033 0.000 0.745 45 E HN 0.163 nan 8.360 nan 0.000 0.458 46 K N 0.688 121.055 120.400 -0.055 0.000 2.148 46 K HA -0.069 4.253 4.320 0.002 0.000 0.204 46 K C 2.027 178.530 176.600 -0.162 0.000 1.050 46 K CA 1.060 57.298 56.287 -0.080 0.000 0.942 46 K CB 0.011 32.491 32.500 -0.033 0.000 0.724 46 K HN -0.034 nan 8.250 nan 0.000 0.446 47 S N 1.138 116.658 115.700 -0.300 0.000 2.395 47 S HA 0.019 4.490 4.470 0.002 0.000 0.225 47 S C 1.944 176.166 174.600 -0.631 0.000 1.027 47 S CA 0.455 58.310 58.200 -0.575 0.000 0.965 47 S CB -0.027 62.485 63.200 -1.147 0.000 0.812 47 S HN 0.196 nan 8.310 nan 0.000 0.482 48 I N 2.134 122.393 120.570 -0.519 0.000 2.151 48 I HA -0.167 4.004 4.170 0.002 0.000 0.243 48 I C 2.432 178.491 176.117 -0.096 0.000 1.080 48 I CA 1.495 62.689 61.300 -0.178 0.000 1.339 48 I CB -1.193 36.791 38.000 -0.026 0.000 1.039 48 I HN 0.271 nan 8.210 nan 0.000 0.409 49 E N 0.096 120.234 120.200 -0.105 0.000 2.106 49 E HA -0.203 4.148 4.350 0.002 0.000 0.192 49 E C 2.127 178.665 176.600 -0.103 0.000 0.984 49 E CA 0.949 57.300 56.400 -0.082 0.000 0.806 49 E CB -0.356 29.294 29.700 -0.084 0.000 0.750 49 E HN 0.513 nan 8.360 nan 0.000 0.458 50 M N 0.080 119.607 119.600 -0.121 0.000 2.175 50 M HA -0.084 4.397 4.480 0.002 0.000 0.264 50 M C 2.087 178.378 176.300 -0.015 0.000 1.063 50 M CA 1.633 56.862 55.300 -0.118 0.000 1.119 50 M CB 0.008 32.560 32.600 -0.079 0.000 1.377 50 M HN 0.055 nan 8.290 nan 0.000 0.415 51 A N 0.193 123.053 122.820 0.067 0.000 1.933 51 A HA -0.029 4.292 4.320 0.002 0.000 0.218 51 A C 2.262 179.915 177.584 0.116 0.000 1.175 51 A CA 1.791 53.977 52.037 0.249 0.000 0.628 51 A CB -1.587 17.582 19.000 0.283 0.000 0.814 51 A HN 0.642 nan 8.150 nan 0.000 0.444 52 G N -0.074 108.748 108.800 0.037 0.000 2.394 52 G HA2 -0.267 3.694 3.960 0.002 0.000 0.215 52 G HA3 -0.267 3.694 3.960 0.002 0.000 0.215 52 G C 1.541 176.415 174.900 -0.044 0.000 1.165 52 G CA 1.162 46.274 45.100 0.021 0.000 0.784 52 G HN 0.555 nan 8.290 nan 0.000 0.535 53 N N 0.171 118.798 118.700 -0.121 0.000 2.043 53 N HA -0.149 4.593 4.740 0.002 0.000 0.193 53 N C 1.926 177.287 175.510 -0.249 0.000 1.037 53 N CA 1.249 54.175 53.050 -0.206 0.000 0.851 53 N CB -0.491 37.810 38.487 -0.310 0.000 1.027 53 N HN 0.342 nan 8.380 nan 0.000 0.422 54 Y N 0.828 120.932 120.300 -0.327 0.000 2.224 54 Y HA 0.029 4.581 4.550 0.002 0.000 0.289 54 Y C 2.451 178.158 175.900 -0.321 0.000 1.146 54 Y CA 1.109 58.896 58.100 -0.522 0.000 1.182 54 Y CB -0.866 36.732 38.460 -1.437 0.000 0.983 54 Y HN 0.157 nan 8.280 nan 0.000 0.524 55 A N 0.234 122.992 122.820 -0.103 0.000 1.902 55 A HA -0.237 4.085 4.320 0.002 0.000 0.217 55 A C 1.953 179.641 177.584 0.173 0.000 1.181 55 A CA 2.090 54.217 52.037 0.150 0.000 0.623 55 A CB -0.920 18.199 19.000 0.198 0.000 0.818 55 A HN 0.588 nan 8.150 nan 0.000 0.443 56 N N -0.569 118.177 118.700 0.076 0.000 2.331 56 N HA -0.098 4.643 4.740 0.002 0.000 0.180 56 N C 1.903 177.442 175.510 0.048 0.000 1.019 56 N CA 1.046 54.131 53.050 0.059 0.000 0.881 56 N CB -0.166 38.328 38.487 0.012 0.000 0.972 56 N HN 0.607 nan 8.380 nan 0.000 0.435 57 Q N -0.174 119.637 119.800 0.019 0.000 2.096 57 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 57 Q C 1.192 177.174 176.000 -0.030 0.000 0.982 57 Q CA 1.294 57.074 55.803 -0.039 0.000 0.850 57 Q CB -0.142 28.537 28.738 -0.097 0.000 0.901 57 Q HN 0.430 nan 8.270 nan 0.000 0.422 58 F N 0.540 120.554 119.950 0.106 0.000 2.206 58 F HA -0.128 4.400 4.527 0.002 0.000 0.298 58 F C 1.973 177.860 175.800 0.144 0.000 1.090 58 F CA 1.178 59.287 58.000 0.182 0.000 1.323 58 F CB -0.134 39.013 39.000 0.245 0.000 1.028 58 F HN 0.087 nan 8.300 nan 0.000 0.492 59 D N 0.140 120.702 120.400 0.270 0.000 2.182 59 D HA -0.185 4.456 4.640 0.002 0.000 0.201 59 D C 2.187 178.544 176.300 0.095 0.000 0.986 59 D CA 1.223 55.321 54.000 0.162 0.000 0.847 59 D CB -0.073 40.797 40.800 0.117 0.000 0.942 59 D HN 0.177 nan 8.370 nan 0.000 0.467 60 A N -0.073 122.784 122.820 0.061 0.000 1.877 60 A HA -0.221 4.100 4.320 0.002 0.000 0.216 60 A C 2.211 179.791 177.584 -0.007 0.000 1.186 60 A CA 1.844 53.887 52.037 0.010 0.000 0.620 60 A CB -0.902 18.087 19.000 -0.018 0.000 0.822 60 A HN 0.285 nan 8.150 nan 0.000 0.443 61 Q N -0.489 119.310 119.800 -0.000 0.000 2.167 61 Q HA -0.045 4.297 4.340 0.002 0.000 0.202 61 Q C 1.936 177.920 176.000 -0.026 0.000 0.970 61 Q CA 1.888 57.669 55.803 -0.035 0.000 0.855 61 Q CB -0.466 28.230 28.738 -0.071 0.000 0.911 61 Q HN 0.720 nan 8.270 nan 0.000 0.438 62 M N -0.382 119.254 119.600 0.059 0.000 2.229 62 M HA -0.125 4.356 4.480 0.002 0.000 0.264 62 M C 1.747 178.019 176.300 -0.046 0.000 1.063 62 M CA 1.399 56.739 55.300 0.068 0.000 1.114 62 M CB -0.177 32.530 32.600 0.179 0.000 1.387 62 M HN 0.191 nan 8.290 nan 0.000 0.420 63 E N 0.677 120.865 120.200 -0.020 0.000 2.106 63 E HA -0.134 4.217 4.350 0.002 0.000 0.192 63 E C 2.210 178.753 176.600 -0.096 0.000 0.984 63 E CA 1.287 57.664 56.400 -0.037 0.000 0.806 63 E CB -0.167 29.525 29.700 -0.014 0.000 0.750 63 E HN 0.516 nan 8.360 nan 0.000 0.458 64 A N 2.286 125.042 122.820 -0.107 0.000 1.858 64 A HA -0.223 4.098 4.320 0.002 0.000 0.216 64 A C 1.944 179.405 177.584 -0.205 0.000 1.190 64 A CA 1.587 53.547 52.037 -0.128 0.000 0.617 64 A CB -0.517 18.417 19.000 -0.110 0.000 0.827 64 A HN 0.130 nan 8.150 nan 0.000 0.443 65 N N -0.432 118.080 118.700 -0.313 0.000 2.120 65 N HA -0.198 4.543 4.740 0.002 0.000 0.188 65 N C 1.901 177.049 175.510 -0.604 0.000 1.024 65 N CA 1.621 54.375 53.050 -0.493 0.000 0.852 65 N CB -0.531 37.523 38.487 -0.721 0.000 1.003 65 N HN 0.775 nan 8.380 nan 0.000 0.424 66 Q N 0.452 119.869 119.800 -0.638 0.000 2.096 66 Q HA -0.068 4.273 4.340 0.002 0.000 0.204 66 Q C 1.764 177.682 176.000 -0.138 0.000 0.982 66 Q CA 1.774 57.399 55.803 -0.297 0.000 0.850 66 Q CB -0.107 28.604 28.738 -0.044 0.000 0.901 66 Q HN 0.365 nan 8.270 nan 0.000 0.422 67 A N 0.353 123.095 122.820 -0.129 0.000 2.015 67 A HA -0.099 4.223 4.320 0.002 0.000 0.219 67 A C 1.915 179.445 177.584 -0.089 0.000 1.163 67 A CA 0.922 52.911 52.037 -0.080 0.000 0.646 67 A CB -0.508 18.451 19.000 -0.068 0.000 0.806 67 A HN 0.490 nan 8.150 nan 0.000 0.448 68 I N -0.211 120.282 120.570 -0.128 0.000 2.142 68 I HA -0.288 3.883 4.170 0.002 0.000 0.240 68 I C 2.935 178.988 176.117 -0.106 0.000 1.078 68 I CA 1.284 62.515 61.300 -0.116 0.000 1.343 68 I CB -0.329 37.590 38.000 -0.135 0.000 1.046 68 I HN 0.333 nan 8.210 nan 0.000 0.405 69 A N 0.347 123.098 122.820 -0.116 0.000 1.969 69 A HA -0.185 4.136 4.320 0.002 0.000 0.218 69 A C 2.405 179.946 177.584 -0.072 0.000 1.169 69 A CA 1.392 53.367 52.037 -0.104 0.000 0.635 69 A CB -0.546 18.412 19.000 -0.071 0.000 0.810 69 A HN 0.308 nan 8.150 nan 0.000 0.445 70 R N -0.840 119.631 120.500 -0.047 0.000 2.092 70 R HA -0.082 4.259 4.340 0.002 0.000 0.231 70 R C 2.004 178.290 176.300 -0.023 0.000 1.119 70 R CA 1.895 57.982 56.100 -0.021 0.000 0.970 70 R CB -0.383 29.915 30.300 -0.004 0.000 0.864 70 R HN 0.471 nan 8.270 nan 0.000 0.440 71 T N 1.146 115.680 114.554 -0.033 0.000 2.904 71 T HA -0.093 4.258 4.350 0.002 0.000 0.267 71 T C 1.494 176.178 174.700 -0.027 0.000 1.059 71 T CA 0.875 62.960 62.100 -0.025 0.000 1.137 71 T CB -0.086 68.763 68.868 -0.031 0.000 0.879 71 T HN 0.124 nan 8.240 nan 0.000 0.467 72 L N 1.612 122.806 121.223 -0.049 0.000 2.056 72 L HA 0.216 4.557 4.340 0.002 0.000 0.207 72 L C 2.552 179.396 176.870 -0.044 0.000 1.078 72 L CA 1.692 56.499 54.840 -0.055 0.000 0.749 72 L CB -1.052 40.953 42.059 -0.089 0.000 0.901 72 L HN 0.183 nan 8.230 nan 0.000 0.433 73 A N -1.116 121.671 122.820 -0.055 0.000 1.902 73 A HA -0.230 4.092 4.320 0.002 0.000 0.217 73 A C 2.394 179.975 177.584 -0.005 0.000 1.181 73 A CA 1.806 53.810 52.037 -0.055 0.000 0.623 73 A CB -1.503 17.454 19.000 -0.072 0.000 0.818 73 A HN 0.631 nan 8.150 nan 0.000 0.443 74 C N -1.044 118.264 119.300 0.013 0.000 2.413 74 C HA -0.095 4.366 4.460 0.002 0.000 0.276 74 C C 3.055 178.075 174.990 0.050 0.000 1.248 74 C CA 1.594 60.634 59.018 0.037 0.000 1.742 74 C CB -1.540 26.218 27.740 0.029 0.000 2.017 74 C HN 0.656 nan 8.230 nan 0.000 0.481 75 T N 0.859 115.437 114.554 0.040 0.000 2.708 75 T HA -0.132 4.220 4.350 0.002 0.000 0.266 75 T C 1.817 176.585 174.700 0.112 0.000 1.037 75 T CA 1.310 63.446 62.100 0.061 0.000 1.146 75 T CB -0.212 68.672 68.868 0.026 0.000 0.865 75 T HN 0.333 nan 8.240 nan 0.000 0.435 76 M N 1.068 120.726 119.600 0.098 0.000 2.319 76 M HA 0.180 4.661 4.480 0.002 0.000 0.265 76 M C 2.702 179.135 176.300 0.221 0.000 1.068 76 M CA 0.660 56.079 55.300 0.199 0.000 1.118 76 M CB -1.408 31.321 32.600 0.216 0.000 1.395 76 M HN 0.291 nan 8.290 nan 0.000 0.435 77 A N 0.031 122.928 122.820 0.128 0.000 2.070 77 A HA -0.114 4.208 4.320 0.002 0.000 0.220 77 A C 1.877 179.532 177.584 0.118 0.000 1.159 77 A CA 1.279 53.384 52.037 0.112 0.000 0.656 77 A CB -0.284 18.770 19.000 0.090 0.000 0.800 77 A HN 0.432 nan 8.150 nan 0.000 0.453 78 E N -1.951 118.327 120.200 0.129 0.000 2.498 78 E HA 0.082 4.433 4.350 0.002 0.000 0.203 78 E C -0.749 175.928 176.600 0.127 0.000 1.013 78 E CA -0.288 56.172 56.400 0.101 0.000 0.927 78 E CB 0.020 29.770 29.700 0.083 0.000 1.012 78 E HN 0.644 nan 8.360 nan 0.000 0.482 79 Y N 1.002 121.321 120.300 0.032 0.000 2.436 79 Y HA 0.381 4.933 4.550 0.002 0.000 0.343 79 Y C 1.287 177.146 175.900 -0.068 0.000 1.008 79 Y CA 0.003 58.111 58.100 0.013 0.000 1.241 79 Y CB 0.977 39.488 38.460 0.084 0.000 1.153 79 Y HN -0.055 nan 8.280 nan 0.000 0.521 80 G N 2.005 110.556 108.800 -0.415 0.000 3.062 80 G HA2 -0.051 3.910 3.960 0.002 0.000 0.228 80 G HA3 -0.051 3.910 3.960 0.002 0.000 0.228 80 G C 1.101 175.673 174.900 -0.546 0.000 1.094 80 G CA 0.212 45.082 45.100 -0.383 0.000 0.782 80 G HN 0.612 nan 8.290 nan 0.000 0.541 81 S N 0.801 115.979 115.700 -0.870 0.000 2.507 81 S HA -0.028 4.443 4.470 0.002 0.000 0.235 81 S C 1.285 175.550 174.600 -0.557 0.000 0.988 81 S CA 0.478 58.275 58.200 -0.672 0.000 0.944 81 S CB -0.182 62.630 63.200 -0.647 0.000 0.762 81 S HN 0.581 nan 8.310 nan 0.000 0.526 82 Q N 0.778 120.144 119.800 -0.723 0.000 2.457 82 Q HA -0.207 4.134 4.340 0.002 0.000 0.283 82 Q C -0.690 175.221 176.000 -0.148 0.000 1.234 82 Q CA 0.572 55.982 55.803 -0.656 0.000 0.877 82 Q CB -1.453 26.988 28.738 -0.493 0.000 1.250 82 Q HN 0.403 nan 8.270 nan 0.000 0.481 83 D N -0.156 120.361 120.400 0.196 0.000 2.454 83 D HA 0.180 4.821 4.640 0.002 0.000 0.225 83 D C 0.897 177.345 176.300 0.246 0.000 1.081 83 D CA -0.396 53.733 54.000 0.214 0.000 0.864 83 D CB 0.591 41.501 40.800 0.184 0.000 1.040 83 D HN 0.131 nan 8.370 nan 0.000 0.517 84 R N 1.923 122.412 120.500 -0.019 0.000 2.105 84 R HA -0.114 4.228 4.340 0.002 0.000 0.239 84 R C 1.403 177.676 176.300 -0.045 0.000 1.135 84 R CA 1.013 56.837 56.100 -0.461 0.000 0.967 84 R CB 0.291 30.087 30.300 -0.841 0.000 0.861 84 R HN 0.488 nan 8.270 nan 0.000 0.442 85 E N 0.411 120.639 120.200 0.046 0.000 2.072 85 E HA -0.206 4.145 4.350 0.002 0.000 0.191 85 E C 1.810 178.468 176.600 0.097 0.000 0.985 85 E CA 0.979 57.435 56.400 0.092 0.000 0.801 85 E CB -0.022 29.733 29.700 0.090 0.000 0.750 85 E HN 0.453 nan 8.360 nan 0.000 0.452 86 E N 0.798 121.067 120.200 0.115 0.000 2.072 86 E HA -0.125 4.226 4.350 0.002 0.000 0.191 86 E C 2.015 178.657 176.600 0.069 0.000 0.985 86 E CA 0.981 57.448 56.400 0.111 0.000 0.801 86 E CB -0.019 29.789 29.700 0.181 0.000 0.750 86 E HN 0.153 nan 8.360 nan 0.000 0.452 87 A N 0.961 123.830 122.820 0.081 0.000 1.908 87 A HA -0.208 4.114 4.320 0.002 0.000 0.218 87 A C 2.217 179.842 177.584 0.068 0.000 1.181 87 A CA 1.803 53.859 52.037 0.032 0.000 0.627 87 A CB -0.543 18.540 19.000 0.139 0.000 0.818 87 A HN 0.337 nan 8.150 nan 0.000 0.445 88 M N -0.571 119.110 119.600 0.135 0.000 2.117 88 M HA -0.127 4.355 4.480 0.002 0.000 0.262 88 M C 2.399 178.713 176.300 0.023 0.000 1.065 88 M CA 1.670 57.006 55.300 0.061 0.000 1.114 88 M CB -0.399 32.259 32.600 0.097 0.000 1.361 88 M HN 0.403 nan 8.290 nan 0.000 0.408 89 S N 0.924 116.645 115.700 0.034 0.000 2.382 89 S HA -0.099 4.372 4.470 0.002 0.000 0.228 89 S C 1.791 176.389 174.600 -0.003 0.000 1.027 89 S CA 1.150 59.360 58.200 0.017 0.000 0.991 89 S CB -0.416 62.802 63.200 0.029 0.000 0.823 89 S HN 0.361 nan 8.310 nan 0.000 0.469 90 I N 1.927 122.489 120.570 -0.013 0.000 2.142 90 I HA -0.213 3.958 4.170 0.002 0.000 0.240 90 I C 2.289 178.380 176.117 -0.042 0.000 1.078 90 I CA 1.384 62.663 61.300 -0.035 0.000 1.343 90 I CB -0.452 37.506 38.000 -0.070 0.000 1.046 90 I HN 0.361 nan 8.210 nan 0.000 0.405 91 I N -1.111 119.431 120.570 -0.047 0.000 2.439 91 I HA -0.213 3.958 4.170 0.002 0.000 0.251 91 I C 2.473 178.559 176.117 -0.050 0.000 1.139 91 I CA 1.401 62.666 61.300 -0.058 0.000 1.438 91 I CB -0.529 37.428 38.000 -0.070 0.000 1.085 91 I HN 0.124 nan 8.210 nan 0.000 0.427 92 K N 1.382 121.758 120.400 -0.040 0.000 2.026 92 K HA -0.222 4.100 4.320 0.002 0.000 0.208 92 K C 2.451 179.033 176.600 -0.030 0.000 1.048 92 K CA 1.388 57.653 56.287 -0.035 0.000 0.929 92 K CB -0.091 32.395 32.500 -0.024 0.000 0.713 92 K HN 0.126 nan 8.250 nan 0.000 0.439 93 R N 1.272 121.757 120.500 -0.024 0.000 2.083 93 R HA -0.052 4.289 4.340 0.002 0.000 0.237 93 R C 1.990 178.272 176.300 -0.030 0.000 1.137 93 R CA 1.681 57.768 56.100 -0.022 0.000 0.951 93 R CB -0.722 29.567 30.300 -0.017 0.000 0.851 93 R HN 0.307 nan 8.270 nan 0.000 0.434 94 I N 0.305 120.852 120.570 -0.038 0.000 2.151 94 I HA -0.307 3.864 4.170 0.002 0.000 0.243 94 I C 2.135 178.226 176.117 -0.044 0.000 1.080 94 I CA 1.163 62.436 61.300 -0.045 0.000 1.339 94 I CB -0.433 37.532 38.000 -0.058 0.000 1.039 94 I HN 0.207 nan 8.210 nan 0.000 0.409 95 L N 1.121 122.319 121.223 -0.043 0.000 1.989 95 L HA -0.247 4.094 4.340 0.002 0.000 0.211 95 L C 2.116 178.967 176.870 -0.031 0.000 1.071 95 L CA 2.040 56.858 54.840 -0.038 0.000 0.749 95 L CB -0.899 41.133 42.059 -0.045 0.000 0.890 95 L HN 0.221 nan 8.230 nan 0.000 0.431 96 N N -0.324 118.359 118.700 -0.029 0.000 2.331 96 N HA -0.112 4.629 4.740 0.002 0.000 0.180 96 N C 1.496 176.993 175.510 -0.022 0.000 1.019 96 N CA 0.923 53.959 53.050 -0.022 0.000 0.881 96 N CB -0.135 38.341 38.487 -0.019 0.000 0.972 96 N HN 0.493 nan 8.380 nan 0.000 0.435 97 E N 0.260 120.444 120.200 -0.027 0.000 2.481 97 E HA 0.078 4.429 4.350 0.002 0.000 0.195 97 E C -0.216 176.363 176.600 -0.035 0.000 1.047 97 E CA 0.238 56.621 56.400 -0.029 0.000 0.867 97 E CB 0.065 29.747 29.700 -0.029 0.000 0.858 97 E HN 0.279 nan 8.360 nan 0.000 0.513 98 N N 1.270 119.947 118.700 -0.038 0.000 2.804 98 N HA 0.152 4.893 4.740 0.002 0.000 0.251 98 N C -2.264 173.224 175.510 -0.037 0.000 1.250 98 N CA -1.263 51.760 53.050 -0.045 0.000 0.820 98 N CB 1.776 40.230 38.487 -0.056 0.000 1.156 98 N HN -0.131 nan 8.380 nan 0.000 0.512 99 P HA -0.174 nan 4.420 nan 0.000 0.221 99 P C 1.599 178.887 177.300 -0.021 0.000 1.145 99 P CA 1.081 64.169 63.100 -0.021 0.000 0.795 99 P CB 0.353 32.040 31.700 -0.022 0.000 0.775 100 Q N -0.231 119.541 119.800 -0.047 0.000 2.472 100 Q HA -0.033 4.309 4.340 0.002 0.000 0.208 100 Q C 0.288 176.280 176.000 -0.013 0.000 0.958 100 Q CA 0.780 56.547 55.803 -0.059 0.000 0.932 100 Q CB -0.664 27.991 28.738 -0.138 0.000 1.007 100 Q HN 0.283 nan 8.270 nan 0.000 0.508 101 L N 0.500 121.720 121.223 -0.005 0.000 2.344 101 L HA 0.437 4.778 4.340 0.002 0.000 0.272 101 L C 1.012 177.908 176.870 0.043 0.000 1.035 101 L CA -0.475 54.381 54.840 0.027 0.000 0.807 101 L CB 1.276 43.339 42.059 0.006 0.000 1.237 101 L HN -0.031 nan 8.230 nan 0.000 0.442 102 I N -0.346 120.269 120.570 0.076 0.000 4.288 102 I HA 0.374 4.545 4.170 0.002 0.000 0.331 102 I C 0.412 176.563 176.117 0.056 0.000 1.322 102 I CA 0.169 61.512 61.300 0.072 0.000 1.149 102 I CB 0.830 38.895 38.000 0.108 0.000 1.112 102 I HN 0.614 nan 8.210 nan 0.000 0.403 103 G N 0.319 109.181 108.800 0.103 0.000 2.742 103 G HA2 0.567 4.528 3.960 0.002 0.000 0.296 103 G HA3 0.567 4.528 3.960 0.002 0.000 0.296 103 G C -1.963 173.045 174.900 0.181 0.000 1.436 103 G CA -0.295 44.851 45.100 0.075 0.000 0.928 103 G HN -0.167 nan 8.290 nan 0.000 0.520 104 V N 1.356 121.332 119.914 0.104 0.000 2.709 104 V HA 0.833 4.955 4.120 0.002 0.000 0.308 104 V C -0.838 175.330 176.094 0.123 0.000 1.062 104 V CA -0.765 61.556 62.300 0.034 0.000 0.901 104 V CB 1.152 32.942 31.823 -0.054 0.000 1.003 104 V HN 0.998 nan 8.190 nan 0.000 0.425 105 Y N 2.453 122.773 120.300 0.034 0.000 2.670 105 Y HA 0.889 5.440 4.550 0.002 0.000 0.334 105 Y C -1.523 174.348 175.900 -0.049 0.000 1.185 105 Y CA -1.565 56.546 58.100 0.018 0.000 1.053 105 Y CB 1.635 40.210 38.460 0.191 0.000 1.298 105 Y HN 0.413 nan 8.280 nan 0.000 0.459 106 L N 1.163 122.411 121.223 0.042 0.000 2.388 106 L HA 0.927 5.269 4.340 0.002 0.000 0.264 106 L C -0.361 176.496 176.870 -0.023 0.000 0.998 106 L CA -1.065 53.729 54.840 -0.076 0.000 0.817 106 L CB 2.681 44.664 42.059 -0.126 0.000 1.338 106 L HN 1.039 nan 8.230 nan 0.000 0.414 107 G N 0.848 109.622 108.800 -0.043 0.000 2.719 107 G HA2 0.659 4.620 3.960 0.002 0.000 0.298 107 G HA3 0.659 4.620 3.960 0.002 0.000 0.298 107 G C -2.094 172.809 174.900 0.006 0.000 1.433 107 G CA -0.200 44.949 45.100 0.082 0.000 1.034 107 G HN 0.264 nan 8.290 nan 0.000 0.517 108 Y N 0.400 120.745 120.300 0.075 0.000 2.562 108 Y HA 0.480 5.032 4.550 0.002 0.000 0.343 108 Y C 0.598 176.586 175.900 0.146 0.000 1.025 108 Y CA -0.963 57.196 58.100 0.098 0.000 1.082 108 Y CB 1.801 40.351 38.460 0.150 0.000 1.264 108 Y HN 0.359 nan 8.280 nan 0.000 0.478 109 E N 2.172 122.572 120.200 0.333 0.000 2.392 109 E HA 0.166 4.517 4.350 0.002 0.000 0.256 109 E C -2.482 174.256 176.600 0.231 0.000 1.145 109 E CA -1.870 54.705 56.400 0.293 0.000 0.929 109 E CB 0.041 29.902 29.700 0.267 0.000 0.998 109 E HN 0.262 nan 8.360 nan 0.000 0.442 110 P HA -0.084 nan 4.420 nan 0.000 0.258 110 P C -0.338 177.051 177.300 0.150 0.000 1.172 110 P CA 0.715 63.907 63.100 0.154 0.000 0.762 110 P CB 0.199 31.979 31.700 0.132 0.000 0.764 111 D N 1.785 122.273 120.400 0.146 0.000 3.059 111 D HA -0.246 4.396 4.640 0.002 0.000 0.213 111 D C 1.056 177.422 176.300 0.110 0.000 1.144 111 D CA 1.692 55.763 54.000 0.119 0.000 0.975 111 D CB -1.319 39.535 40.800 0.090 0.000 1.125 111 D HN 0.482 nan 8.370 nan 0.000 0.412 112 A N -0.878 122.042 122.820 0.166 0.000 2.169 112 A HA 0.102 4.423 4.320 0.002 0.000 0.212 112 A C 1.801 179.474 177.584 0.148 0.000 1.153 112 A CA 0.819 52.963 52.037 0.179 0.000 0.756 112 A CB -0.317 18.831 19.000 0.248 0.000 0.813 112 A HN 0.282 nan 8.150 nan 0.000 0.471 113 F N 1.357 121.199 119.950 -0.180 0.000 2.179 113 F HA 0.034 4.562 4.527 0.002 0.000 0.292 113 F C 0.986 176.628 175.800 -0.264 0.000 1.089 113 F CA 1.759 59.459 58.000 -0.500 0.000 1.295 113 F CB 0.415 38.875 39.000 -0.901 0.000 1.041 113 F HN 0.392 nan 8.300 nan 0.000 0.487 114 D N -2.408 117.843 120.400 -0.249 0.000 2.530 114 D HA 0.177 4.818 4.640 0.002 0.000 0.290 114 D C 1.294 177.540 176.300 -0.089 0.000 1.398 114 D CA 0.576 54.408 54.000 -0.281 0.000 0.848 114 D CB -0.343 40.302 40.800 -0.259 0.000 1.279 114 D HN 0.361 nan 8.370 nan 0.000 0.483 115 G N 1.175 109.963 108.800 -0.021 0.000 2.168 115 G HA2 -0.377 3.584 3.960 0.002 0.000 0.263 115 G HA3 -0.377 3.584 3.960 0.002 0.000 0.263 115 G C 0.717 175.646 174.900 0.049 0.000 0.977 115 G CA 0.338 45.447 45.100 0.015 0.000 0.659 115 G HN 0.451 nan 8.290 nan 0.000 0.533 116 R N -0.325 120.230 120.500 0.092 0.000 2.698 116 R HA 0.225 4.566 4.340 0.002 0.000 0.422 116 R C 0.728 177.163 176.300 0.224 0.000 1.073 116 R CA -0.175 56.005 56.100 0.135 0.000 1.054 116 R CB 0.264 30.662 30.300 0.162 0.000 1.373 116 R HN 0.121 nan 8.270 nan 0.000 0.593 117 D N 2.068 122.584 120.400 0.194 0.000 2.190 117 D HA -0.235 4.406 4.640 0.002 0.000 0.200 117 D C 1.666 178.069 176.300 0.171 0.000 0.992 117 D CA 1.464 55.599 54.000 0.225 0.000 0.854 117 D CB 0.247 41.151 40.800 0.173 0.000 0.936 117 D HN 0.422 nan 8.370 nan 0.000 0.462 118 K N 0.153 120.611 120.400 0.097 0.000 2.283 118 K HA -0.035 4.286 4.320 0.002 0.000 0.202 118 K C 1.087 177.667 176.600 -0.033 0.000 1.048 118 K CA 0.875 57.184 56.287 0.037 0.000 0.948 118 K CB -0.026 32.489 32.500 0.024 0.000 0.742 118 K HN -0.036 nan 8.250 nan 0.000 0.458 119 N N -0.042 118.606 118.700 -0.088 0.000 2.461 119 N HA -0.034 4.708 4.740 0.002 0.000 0.188 119 N C -0.196 174.928 175.510 -0.643 0.000 1.134 119 N CA 0.636 53.477 53.050 -0.349 0.000 0.878 119 N CB 0.172 38.371 38.487 -0.480 0.000 0.972 119 N HN 0.348 nan 8.380 nan 0.000 0.456 120 Y N -0.073 120.164 120.300 -0.105 0.000 2.706 120 Y HA 0.415 4.966 4.550 0.002 0.000 0.255 120 Y C 0.346 176.138 175.900 -0.179 0.000 1.163 120 Y CA -0.646 57.295 58.100 -0.265 0.000 1.174 120 Y CB 0.432 38.586 38.460 -0.510 0.000 1.200 120 Y HN -0.131 nan 8.280 nan 0.000 0.544 121 I N 1.464 122.039 120.570 0.008 0.000 2.598 121 I HA -0.116 4.055 4.170 0.002 0.000 0.284 121 I C 0.319 176.470 176.117 0.056 0.000 1.140 121 I CA 0.632 61.969 61.300 0.062 0.000 1.420 121 I CB 0.140 38.165 38.000 0.041 0.000 1.387 121 I HN 0.468 nan 8.210 nan 0.000 0.553 122 N N 3.457 122.224 118.700 0.112 0.000 2.710 122 N HA -0.213 4.528 4.740 0.002 0.000 0.249 122 N C -0.135 175.435 175.510 0.100 0.000 1.059 122 N CA 0.435 53.553 53.050 0.113 0.000 0.720 122 N CB -0.589 37.943 38.487 0.075 0.000 0.983 122 N HN 0.734 nan 8.380 nan 0.000 0.544 123 A N 0.256 123.135 122.820 0.097 0.000 2.259 123 A HA 0.585 4.906 4.320 0.002 0.000 0.278 123 A C -1.974 175.739 177.584 0.215 0.000 1.107 123 A CA -1.045 51.045 52.037 0.090 0.000 0.828 123 A CB 0.247 19.247 19.000 0.001 0.000 1.111 123 A HN -0.013 nan 8.150 nan 0.000 0.498 124 P HA 0.212 nan 4.420 nan 0.000 0.262 124 P C 0.865 178.355 177.300 0.317 0.000 1.182 124 P CA 1.976 65.200 63.100 0.207 0.000 0.761 124 P CB 0.348 32.142 31.700 0.157 0.000 0.795 125 G N 0.971 109.889 108.800 0.196 0.000 2.168 125 G HA2 -0.236 3.725 3.960 0.002 0.000 0.263 125 G HA3 -0.236 3.725 3.960 0.002 0.000 0.263 125 G C 0.014 174.897 174.900 -0.028 0.000 0.977 125 G CA 0.226 45.378 45.100 0.087 0.000 0.659 125 G HN 0.680 nan 8.290 nan 0.000 0.533 126 H N -0.071 119.061 119.070 0.104 0.000 2.855 126 H HA 0.620 5.177 4.556 0.002 0.000 0.363 126 H C 0.155 175.549 175.328 0.110 0.000 1.185 126 H CA -0.147 55.971 56.048 0.117 0.000 1.174 126 H CB 1.672 31.534 29.762 0.166 0.000 1.857 126 H HN 0.349 nan 8.280 nan 0.000 0.565 127 D N -1.500 119.047 120.400 0.245 0.000 2.624 127 D HA 0.153 4.794 4.640 0.002 0.000 0.257 127 D C 0.930 177.337 176.300 0.179 0.000 1.167 127 D CA -0.298 53.811 54.000 0.183 0.000 1.086 127 D CB -0.099 40.803 40.800 0.171 0.000 1.210 127 D HN 0.421 nan 8.370 nan 0.000 0.631 128 S N -2.028 113.755 115.700 0.139 0.000 2.522 128 S HA -0.090 4.381 4.470 0.002 0.000 0.227 128 S C 1.637 176.311 174.600 0.124 0.000 0.986 128 S CA 1.085 59.353 58.200 0.114 0.000 0.929 128 S CB -1.231 62.019 63.200 0.083 0.000 0.769 128 S HN 0.680 nan 8.310 nan 0.000 0.529 129 T N -2.614 112.036 114.554 0.161 0.000 3.067 129 T HA 0.378 4.729 4.350 0.002 0.000 0.257 129 T C 1.831 176.635 174.700 0.174 0.000 1.105 129 T CA 0.806 63.002 62.100 0.161 0.000 1.104 129 T CB -0.758 68.226 68.868 0.192 0.000 0.925 129 T HN 1.073 nan 8.240 nan 0.000 0.498 130 G N 2.002 110.932 108.800 0.217 0.000 2.205 130 G HA2 -0.346 3.615 3.960 0.002 0.000 0.269 130 G HA3 -0.346 3.615 3.960 0.002 0.000 0.269 130 G C 0.301 175.399 174.900 0.329 0.000 0.977 130 G CA 0.347 45.614 45.100 0.279 0.000 0.652 130 G HN 0.713 nan 8.290 nan 0.000 0.539 131 R N -0.931 119.711 120.500 0.237 0.000 2.756 131 R HA 0.290 4.631 4.340 0.002 0.000 0.264 131 R C 0.091 176.529 176.300 0.230 0.000 1.026 131 R CA -0.327 55.881 56.100 0.181 0.000 1.121 131 R CB 0.230 30.541 30.300 0.017 0.000 0.999 131 R HN 0.141 nan 8.270 nan 0.000 0.449 132 F N 3.820 123.765 119.950 -0.009 0.000 2.405 132 F HA 0.178 4.706 4.527 0.002 0.000 0.358 132 F C 0.290 176.029 175.800 -0.101 0.000 1.151 132 F CA -0.839 57.062 58.000 -0.165 0.000 1.161 132 F CB 0.497 39.235 39.000 -0.438 0.000 1.245 132 F HN 0.230 nan 8.300 nan 0.000 0.545 133 V N 4.670 124.333 119.914 -0.418 0.000 2.724 133 V HA 0.415 4.537 4.120 0.002 0.000 0.341 133 V C -2.862 173.023 176.094 -0.347 0.000 1.254 133 V CA -1.359 60.739 62.300 -0.336 0.000 1.261 133 V CB 0.017 31.651 31.823 -0.316 0.000 1.445 133 V HN 0.458 nan 8.190 nan 0.000 0.652 134 P HA 0.175 nan 4.420 nan 0.000 0.276 134 P C -1.267 175.996 177.300 -0.062 0.000 1.235 134 P CA 0.291 63.172 63.100 -0.364 0.000 0.772 134 P CB 0.942 32.330 31.700 -0.519 0.000 0.871 135 Y N 4.620 124.843 120.300 -0.129 0.000 2.587 135 Y HA 0.320 4.871 4.550 0.002 0.000 0.328 135 Y C -0.631 175.256 175.900 -0.021 0.000 0.980 135 Y CA -1.490 56.574 58.100 -0.059 0.000 1.272 135 Y CB 0.194 38.567 38.460 -0.145 0.000 1.094 135 Y HN 0.426 nan 8.280 nan 0.000 0.503 136 C N 9.682 128.841 119.300 -0.235 0.000 2.325 136 C HA 0.617 5.078 4.460 0.002 0.000 0.347 136 C C -0.648 174.092 174.990 -0.417 0.000 1.263 136 C CA -0.213 58.648 59.018 -0.262 0.000 1.806 136 C CB -1.639 26.026 27.740 -0.126 0.000 2.405 136 C HN 0.981 nan 8.230 nan 0.000 0.537 137 N N 3.815 122.270 118.700 -0.408 0.000 2.823 137 N HA 0.335 5.076 4.740 0.002 0.000 0.251 137 N C -1.435 173.971 175.510 -0.174 0.000 1.392 137 N CA -0.733 52.071 53.050 -0.410 0.000 0.864 137 N CB 1.324 39.306 38.487 -0.841 0.000 1.481 137 N HN 0.758 nan 8.380 nan 0.000 0.508 138 K N 0.602 120.953 120.400 -0.082 0.000 2.972 138 K HA 0.296 4.617 4.320 0.002 0.000 0.209 138 K C 0.471 177.092 176.600 0.034 0.000 1.128 138 K CA -0.547 55.730 56.287 -0.018 0.000 1.024 138 K CB 0.263 32.756 32.500 -0.011 0.000 0.754 138 K HN 0.332 nan 8.250 nan 0.000 0.454 139 I N 1.602 122.212 120.570 0.067 0.000 2.248 139 I HA -0.273 3.899 4.170 0.002 0.000 0.248 139 I C 0.440 176.612 176.117 0.092 0.000 1.107 139 I CA 1.595 62.977 61.300 0.136 0.000 1.373 139 I CB -0.640 37.514 38.000 0.257 0.000 1.055 139 I HN 0.469 nan 8.210 nan 0.000 0.418 140 N N -0.353 118.385 118.700 0.065 0.000 2.214 140 N HA 0.256 4.997 4.740 0.002 0.000 0.214 140 N C 1.004 176.535 175.510 0.035 0.000 1.132 140 N CA 0.570 53.647 53.050 0.045 0.000 0.856 140 N CB 1.292 39.802 38.487 0.038 0.000 1.020 140 N HN 0.420 nan 8.380 nan 0.000 0.509 141 G N 0.834 109.655 108.800 0.034 0.000 3.141 141 G HA2 -0.193 3.768 3.960 0.002 0.000 0.205 141 G HA3 -0.193 3.768 3.960 0.002 0.000 0.205 141 G C -2.234 172.676 174.900 0.017 0.000 1.924 141 G CA -0.570 44.545 45.100 0.026 0.000 1.573 141 G HN 0.234 nan 8.290 nan 0.000 0.591 142 P HA 0.616 nan 4.420 nan 0.000 0.278 142 P C -0.269 177.028 177.300 -0.005 0.000 1.258 142 P CA -0.334 62.769 63.100 0.005 0.000 0.811 142 P CB 1.707 33.411 31.700 0.008 0.000 1.063 143 V N 3.087 122.993 119.914 -0.012 0.000 2.455 143 V HA 0.230 4.351 4.120 0.002 0.000 0.273 143 V C 0.775 176.850 176.094 -0.031 0.000 1.045 143 V CA 0.165 62.446 62.300 -0.031 0.000 0.976 143 V CB -0.345 31.460 31.823 -0.029 0.000 0.993 143 V HN 0.436 nan 8.190 nan 0.000 0.475 144 I N 2.851 123.391 120.570 -0.050 0.000 3.264 144 I HA 0.703 4.874 4.170 0.002 0.000 0.315 144 I C -1.019 175.059 176.117 -0.065 0.000 1.154 144 I CA -1.151 60.129 61.300 -0.034 0.000 0.962 144 I CB 2.676 40.671 38.000 -0.008 0.000 1.265 144 I HN 0.276 nan 8.210 nan 0.000 0.463 145 I N 1.695 122.245 120.570 -0.034 0.000 2.436 145 I HA 0.490 4.661 4.170 0.002 0.000 0.289 145 I C -0.827 175.290 176.117 0.001 0.000 1.010 145 I CA -0.234 61.038 61.300 -0.045 0.000 1.098 145 I CB 1.903 39.884 38.000 -0.033 0.000 1.266 145 I HN 0.752 nan 8.210 nan 0.000 0.434 146 E N 6.972 127.187 120.200 0.025 0.000 2.433 146 E HA 0.499 4.850 4.350 0.002 0.000 0.273 146 E C -2.763 173.880 176.600 0.071 0.000 0.950 146 E CA -2.081 54.357 56.400 0.064 0.000 0.796 146 E CB 1.750 31.510 29.700 0.101 0.000 1.330 146 E HN 0.252 nan 8.360 nan 0.000 0.455 147 P HA 0.075 nan 4.420 nan 0.000 0.275 147 P C -0.303 177.033 177.300 0.061 0.000 1.227 147 P CA -0.114 63.007 63.100 0.035 0.000 0.781 147 P CB 0.636 32.381 31.700 0.075 0.000 0.906 148 L N 1.978 123.225 121.223 0.041 0.000 2.479 148 L HA 0.193 4.534 4.340 0.002 0.000 0.270 148 L C 0.942 177.872 176.870 0.101 0.000 1.236 148 L CA 0.045 54.880 54.840 -0.009 0.000 0.823 148 L CB 0.042 42.152 42.059 0.085 0.000 1.098 148 L HN 0.268 nan 8.230 nan 0.000 0.500 149 V N -2.557 117.315 119.914 -0.069 0.000 3.040 149 V HA 0.458 4.579 4.120 0.002 0.000 0.312 149 V C -0.177 175.765 176.094 -0.254 0.000 1.115 149 V CA -0.675 61.459 62.300 -0.277 0.000 0.998 149 V CB 1.492 32.998 31.823 -0.528 0.000 1.042 149 V HN 0.906 nan 8.190 nan 0.000 0.433 150 H N 0.163 119.045 119.070 -0.313 0.000 3.109 150 H HA -0.222 4.335 4.556 0.002 0.000 0.245 150 H C 0.585 175.766 175.328 -0.245 0.000 1.187 150 H CA 1.284 57.187 56.048 -0.242 0.000 1.136 150 H CB -1.913 27.807 29.762 -0.070 0.000 1.243 150 H HN 1.046 nan 8.280 nan 0.000 0.328 151 Y N -1.193 119.058 120.300 -0.082 0.000 2.421 151 Y HA -0.052 4.499 4.550 0.002 0.000 0.292 151 Y C 1.711 177.283 175.900 -0.546 0.000 1.136 151 Y CA 0.910 58.746 58.100 -0.440 0.000 1.255 151 Y CB -0.130 37.970 38.460 -0.600 0.000 0.991 151 Y HN 0.118 nan 8.280 nan 0.000 0.552 152 D N -0.070 120.105 120.400 -0.375 0.000 2.347 152 D HA -0.035 4.606 4.640 0.002 0.000 0.213 152 D C 1.609 177.824 176.300 -0.142 0.000 0.985 152 D CA 1.302 55.177 54.000 -0.209 0.000 0.879 152 D CB 0.124 40.826 40.800 -0.163 0.000 0.919 152 D HN 0.581 nan 8.370 nan 0.000 0.526 153 S N -2.103 113.511 115.700 -0.142 0.000 2.648 153 S HA 0.088 4.560 4.470 0.002 0.000 0.270 153 S C 0.819 175.364 174.600 -0.092 0.000 1.082 153 S CA -0.444 57.695 58.200 -0.103 0.000 1.116 153 S CB 0.612 63.746 63.200 -0.109 0.000 1.040 153 S HN 0.005 nan 8.310 nan 0.000 0.572 154 S N 1.086 116.736 115.700 -0.085 0.000 2.610 154 S HA 0.347 4.818 4.470 0.002 0.000 0.273 154 S C 0.435 174.995 174.600 -0.067 0.000 1.274 154 S CA -0.276 57.904 58.200 -0.033 0.000 1.023 154 S CB 0.749 64.022 63.200 0.120 0.000 0.962 154 S HN 0.182 nan 8.310 nan 0.000 0.523 155 D N 1.693 122.095 120.400 0.003 0.000 2.178 155 D HA -0.095 4.546 4.640 0.002 0.000 0.201 155 D C 1.507 177.829 176.300 0.037 0.000 0.980 155 D CA 1.685 55.688 54.000 0.006 0.000 0.842 155 D CB -0.433 40.380 40.800 0.023 0.000 0.948 155 D HN 0.863 nan 8.370 nan 0.000 0.472 156 Y N -1.579 118.742 120.300 0.036 0.000 2.315 156 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 156 Y C 2.053 178.046 175.900 0.155 0.000 1.154 156 Y CA 0.909 59.059 58.100 0.084 0.000 1.229 156 Y CB -0.758 37.745 38.460 0.071 0.000 0.980 156 Y HN 0.079 nan 8.280 nan 0.000 0.540 157 Y N 0.214 120.114 120.300 -0.667 0.000 2.422 157 Y HA 0.033 4.584 4.550 0.002 0.000 0.291 157 Y C 2.331 178.100 175.900 -0.219 0.000 1.144 157 Y CA 0.485 58.321 58.100 -0.440 0.000 1.208 157 Y CB 0.017 38.091 38.460 -0.643 0.000 1.195 157 Y HN -0.061 nan 8.280 nan 0.000 0.535 158 Q N 0.716 120.529 119.800 0.023 0.000 2.119 158 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 158 Q C 2.284 178.228 176.000 -0.093 0.000 0.972 158 Q CA 1.462 57.255 55.803 -0.016 0.000 0.847 158 Q CB -0.320 28.399 28.738 -0.032 0.000 0.903 158 Q HN 0.560 nan 8.270 nan 0.000 0.433 159 L N 0.480 121.665 121.223 -0.064 0.000 2.017 159 L HA -0.154 4.188 4.340 0.002 0.000 0.208 159 L C -0.475 176.349 176.870 -0.077 0.000 1.073 159 L CA 1.287 56.095 54.840 -0.053 0.000 0.745 159 L CB -1.865 40.188 42.059 -0.011 0.000 0.894 159 L HN 0.128 nan 8.230 nan 0.000 0.432 160 P HA -0.185 nan 4.420 nan 0.000 0.217 160 P C 1.450 178.608 177.300 -0.237 0.000 1.150 160 P CA 1.340 64.401 63.100 -0.065 0.000 0.832 160 P CB 0.033 31.721 31.700 -0.019 0.000 0.787 161 K N -0.192 119.886 120.400 -0.536 0.000 2.002 161 K HA -0.130 4.191 4.320 0.002 0.000 0.209 161 K C 1.920 178.162 176.600 -0.596 0.000 1.048 161 K CA 2.324 57.882 56.287 -1.215 0.000 0.930 161 K CB -0.673 31.165 32.500 -1.104 0.000 0.714 161 K HN 0.163 nan 8.250 nan 0.000 0.438 162 T N -2.358 112.014 114.554 -0.303 0.000 2.995 162 T HA -0.076 4.276 4.350 0.002 0.000 0.269 162 T C 1.827 176.481 174.700 -0.076 0.000 1.091 162 T CA 1.451 63.460 62.100 -0.152 0.000 1.128 162 T CB -0.308 68.501 68.868 -0.097 0.000 0.891 162 T HN 0.442 nan 8.240 nan 0.000 0.492 163 T N -3.054 111.468 114.554 -0.052 0.000 2.969 163 T HA 0.487 4.838 4.350 0.002 0.000 0.250 163 T C 1.953 176.696 174.700 0.071 0.000 1.021 163 T CA 0.692 62.796 62.100 0.007 0.000 1.003 163 T CB -0.234 68.640 68.868 0.010 0.000 1.040 163 T HN 0.887 nan 8.240 nan 0.000 0.492 164 G N 1.696 110.579 108.800 0.138 0.000 2.148 164 G HA2 -0.226 3.736 3.960 0.002 0.000 0.254 164 G HA3 -0.226 3.736 3.960 0.002 0.000 0.254 164 G C -0.061 174.998 174.900 0.266 0.000 0.981 164 G CA 0.401 45.719 45.100 0.365 0.000 0.670 164 G HN 0.684 nan 8.290 nan 0.000 0.528 165 K N 0.349 120.833 120.400 0.140 0.000 2.221 165 K HA 0.388 4.709 4.320 0.002 0.000 0.243 165 K C -0.628 176.028 176.600 0.093 0.000 0.968 165 K CA -1.023 55.329 56.287 0.109 0.000 0.846 165 K CB 1.143 33.683 32.500 0.067 0.000 1.141 165 K HN 0.069 nan 8.250 nan 0.000 0.434 166 D N 2.306 122.758 120.400 0.086 0.000 2.455 166 D HA 0.025 4.666 4.640 0.002 0.000 0.241 166 D C 0.192 176.532 176.300 0.067 0.000 1.138 166 D CA 0.713 54.761 54.000 0.079 0.000 0.877 166 D CB 0.912 41.760 40.800 0.080 0.000 1.187 166 D HN 0.550 nan 8.370 nan 0.000 0.451 167 T N -1.098 113.497 114.554 0.068 0.000 2.901 167 T HA 0.639 4.990 4.350 0.002 0.000 0.293 167 T C -0.878 173.824 174.700 0.003 0.000 1.084 167 T CA -1.047 61.078 62.100 0.042 0.000 1.008 167 T CB 1.744 70.639 68.868 0.046 0.000 1.170 167 T HN 0.155 nan 8.240 nan 0.000 0.509 168 L N 1.986 123.180 121.223 -0.050 0.000 2.476 168 L HA 0.618 4.959 4.340 0.002 0.000 0.269 168 L C 0.214 177.058 176.870 -0.044 0.000 0.965 168 L CA -0.132 54.590 54.840 -0.197 0.000 0.845 168 L CB 1.797 43.656 42.059 -0.333 0.000 1.259 168 L HN 1.153 nan 8.230 nan 0.000 0.403 169 T N 0.793 115.347 114.554 0.001 0.000 2.860 169 T HA 0.386 4.737 4.350 0.002 0.000 0.299 169 T C 0.353 175.147 174.700 0.156 0.000 1.045 169 T CA -0.639 61.522 62.100 0.102 0.000 1.071 169 T CB 0.601 69.576 68.868 0.178 0.000 0.985 169 T HN 0.604 nan 8.240 nan 0.000 0.537 170 E N 2.328 122.613 120.200 0.142 0.000 2.422 170 E HA 0.178 4.530 4.350 0.002 0.000 0.260 170 E C -1.980 174.704 176.600 0.140 0.000 1.108 170 E CA -1.636 54.832 56.400 0.113 0.000 0.943 170 E CB 0.117 29.851 29.700 0.056 0.000 0.961 170 E HN 0.564 nan 8.360 nan 0.000 0.443 171 P HA 0.070 nan 4.420 nan 0.000 0.272 171 P C -0.971 176.347 177.300 0.030 0.000 1.223 171 P CA 0.289 63.281 63.100 -0.181 0.000 0.784 171 P CB 0.270 31.729 31.700 -0.401 0.000 0.923 172 Y N -1.525 118.648 120.300 -0.213 0.000 2.689 172 Y HA 0.659 5.210 4.550 0.002 0.000 0.333 172 Y C -1.460 174.406 175.900 -0.057 0.000 1.208 172 Y CA -1.541 56.543 58.100 -0.027 0.000 1.055 172 Y CB 0.516 39.008 38.460 0.052 0.000 1.304 172 Y HN 0.040 nan 8.280 nan 0.000 0.455 173 F N 1.959 122.168 119.950 0.430 0.000 2.421 173 F HA 0.516 5.044 4.527 0.002 0.000 0.337 173 F C -0.747 175.312 175.800 0.432 0.000 1.105 173 F CA -0.618 57.587 58.000 0.341 0.000 1.049 173 F CB 1.373 40.525 39.000 0.252 0.000 1.139 173 F HN 0.550 nan 8.300 nan 0.000 0.479 174 Y N 2.193 122.712 120.300 0.365 0.000 2.354 174 Y HA 0.309 4.860 4.550 0.002 0.000 0.330 174 Y C -0.083 175.950 175.900 0.222 0.000 1.011 174 Y CA -1.409 56.874 58.100 0.304 0.000 1.099 174 Y CB 1.040 39.697 38.460 0.329 0.000 1.179 174 Y HN 0.818 nan 8.280 nan 0.000 0.442 175 E N 4.275 124.274 120.200 -0.335 0.000 2.440 175 E HA -0.271 4.080 4.350 0.002 0.000 0.246 175 E C 1.036 177.621 176.600 -0.024 0.000 1.165 175 E CA 1.038 57.267 56.400 -0.286 0.000 0.726 175 E CB -1.343 28.061 29.700 -0.494 0.000 1.271 175 E HN 1.346 nan 8.360 nan 0.000 0.397 176 G N -0.733 108.116 108.800 0.081 0.000 2.179 176 G HA2 -0.299 3.663 3.960 0.002 0.000 0.260 176 G HA3 -0.299 3.663 3.960 0.002 0.000 0.260 176 G C 0.206 175.264 174.900 0.262 0.000 0.977 176 G CA 0.353 45.536 45.100 0.139 0.000 0.641 176 G HN 0.328 nan 8.290 nan 0.000 0.533 177 I N 0.698 121.443 120.570 0.292 0.000 2.354 177 I HA 0.514 4.686 4.170 0.002 0.000 0.292 177 I C -0.062 176.226 176.117 0.285 0.000 0.989 177 I CA -1.736 59.730 61.300 0.277 0.000 1.188 177 I CB 1.039 39.163 38.000 0.208 0.000 1.342 177 I HN 0.042 nan 8.210 nan 0.000 0.457 178 F N 8.731 128.696 119.950 0.024 0.000 2.420 178 F HA 0.608 5.136 4.527 0.002 0.000 0.352 178 F C 0.070 175.709 175.800 -0.268 0.000 1.108 178 F CA -0.573 57.212 58.000 -0.357 0.000 1.162 178 F CB 0.593 39.359 39.000 -0.390 0.000 1.118 178 F HN 0.540 nan 8.300 nan 0.000 0.510 179 M N 6.449 125.551 119.600 -0.830 0.000 2.880 179 M HA 0.768 5.249 4.480 0.002 0.000 0.269 179 M C -1.936 173.887 176.300 -0.795 0.000 1.248 179 M CA -0.968 53.936 55.300 -0.660 0.000 0.821 179 M CB 2.051 34.411 32.600 -0.400 0.000 1.650 179 M HN 0.348 nan 8.290 nan 0.000 0.479 180 V N -1.585 118.098 119.914 -0.386 0.000 3.102 180 V HA 0.940 5.061 4.120 0.002 0.000 0.312 180 V C -0.730 175.363 176.094 -0.002 0.000 1.135 180 V CA -0.510 61.683 62.300 -0.179 0.000 1.022 180 V CB 1.440 33.215 31.823 -0.080 0.000 1.056 180 V HN 1.028 nan 8.190 nan 0.000 0.436 181 S N 0.442 116.203 115.700 0.101 0.000 2.521 181 S HA 0.772 5.244 4.470 0.002 0.000 0.295 181 S C -1.574 173.048 174.600 0.036 0.000 1.098 181 S CA -0.452 57.857 58.200 0.182 0.000 0.999 181 S CB 1.245 64.613 63.200 0.280 0.000 1.034 181 S HN 0.657 nan 8.310 nan 0.000 0.483 182 Y N 2.409 122.787 120.300 0.129 0.000 2.331 182 Y HA 0.510 5.061 4.550 0.002 0.000 0.338 182 Y C 0.289 176.226 175.900 0.061 0.000 0.992 182 Y CA -0.565 57.578 58.100 0.071 0.000 1.121 182 Y CB 1.463 39.932 38.460 0.014 0.000 1.184 182 Y HN 0.592 nan 8.280 nan 0.000 0.469 183 D N 1.941 122.452 120.400 0.185 0.000 2.896 183 D HA 0.362 5.003 4.640 0.002 0.000 0.241 183 D C -1.203 175.139 176.300 0.070 0.000 1.188 183 D CA -0.513 53.562 54.000 0.125 0.000 0.879 183 D CB 2.364 43.283 40.800 0.199 0.000 1.553 183 D HN 0.347 nan 8.370 nan 0.000 0.515 184 S N 1.940 117.646 115.700 0.009 0.000 2.500 184 S HA 0.552 5.023 4.470 0.002 0.000 0.301 184 S C -2.532 172.036 174.600 -0.054 0.000 1.092 184 S CA -1.190 57.013 58.200 0.005 0.000 1.030 184 S CB 2.430 65.631 63.200 0.003 0.000 1.031 184 S HN 0.315 nan 8.310 nan 0.000 0.483 185 P HA 0.299 nan 4.420 nan 0.000 0.275 185 P C -1.059 176.061 177.300 -0.301 0.000 1.227 185 P CA -0.255 62.753 63.100 -0.154 0.000 0.781 185 P CB 0.544 32.218 31.700 -0.043 0.000 0.906 186 I N 3.456 123.674 120.570 -0.588 0.000 2.330 186 I HA 0.286 4.457 4.170 0.002 0.000 0.289 186 I C -0.083 175.701 176.117 -0.556 0.000 1.001 186 I CA -0.573 60.463 61.300 -0.440 0.000 1.193 186 I CB 0.310 38.037 38.000 -0.455 0.000 1.345 186 I HN 0.159 nan 8.210 nan 0.000 0.461 187 F N 5.828 125.731 119.950 -0.078 0.000 2.444 187 F HA 0.451 4.979 4.527 0.002 0.000 0.342 187 F C 0.207 176.005 175.800 -0.003 0.000 1.121 187 F CA -0.720 57.267 58.000 -0.021 0.000 0.997 187 F CB 1.499 40.517 39.000 0.031 0.000 1.130 187 F HN 0.208 nan 8.300 nan 0.000 0.454 188 K N 2.709 123.212 120.400 0.173 0.000 2.425 188 K HA 0.215 4.536 4.320 0.002 0.000 0.259 188 K C -0.237 176.437 176.600 0.124 0.000 0.978 188 K CA -0.677 55.682 56.287 0.120 0.000 0.883 188 K CB 1.137 33.687 32.500 0.082 0.000 1.110 188 K HN 0.624 nan 8.250 nan 0.000 0.436 189 N N 1.976 120.736 118.700 0.101 0.000 2.758 189 N HA -0.211 4.530 4.740 0.002 0.000 0.248 189 N C 0.559 176.122 175.510 0.090 0.000 1.076 189 N CA 1.437 54.532 53.050 0.075 0.000 0.696 189 N CB -1.171 37.352 38.487 0.061 0.000 0.979 189 N HN 1.061 nan 8.380 nan 0.000 0.550 190 G N -1.117 107.750 108.800 0.111 0.000 2.184 190 G HA2 -0.356 3.605 3.960 0.002 0.000 0.264 190 G HA3 -0.356 3.605 3.960 0.002 0.000 0.264 190 G C -0.145 174.899 174.900 0.239 0.000 0.975 190 G CA 0.743 45.895 45.100 0.088 0.000 0.642 190 G HN 0.797 nan 8.290 nan 0.000 0.536 191 E N -0.342 120.031 120.200 0.288 0.000 2.191 191 E HA 0.564 4.916 4.350 0.002 0.000 0.278 191 E C -0.184 176.643 176.600 0.379 0.000 0.972 191 E CA -1.293 55.304 56.400 0.328 0.000 0.804 191 E CB 0.474 30.289 29.700 0.192 0.000 1.110 191 E HN 0.218 nan 8.360 nan 0.000 0.394 192 F N 4.313 124.385 119.950 0.204 0.000 2.557 192 F HA 0.193 4.722 4.527 0.002 0.000 0.384 192 F C 0.409 176.132 175.800 -0.129 0.000 1.057 192 F CA 0.414 58.269 58.000 -0.242 0.000 1.169 192 F CB 0.756 39.631 39.000 -0.208 0.000 1.070 192 F HN 0.571 nan 8.300 nan 0.000 0.554 193 A N 4.231 126.558 122.820 -0.822 0.000 2.167 193 A HA 0.674 4.996 4.320 0.002 0.000 0.208 193 A C 0.958 178.078 177.584 -0.773 0.000 1.198 193 A CA 0.673 52.427 52.037 -0.471 0.000 0.863 193 A CB -0.401 18.532 19.000 -0.112 0.000 0.904 193 A HN 1.151 nan 8.150 nan 0.000 0.484 194 G N -1.029 106.811 108.800 -1.599 0.000 2.335 194 G HA2 0.457 4.418 3.960 0.002 0.000 0.291 194 G HA3 0.457 4.418 3.960 0.002 0.000 0.291 194 G C -1.270 172.937 174.900 -1.156 0.000 1.261 194 G CA -0.090 44.256 45.100 -1.256 0.000 0.871 194 G HN 0.899 nan 8.290 nan 0.000 0.491 195 I N -2.821 117.296 120.570 -0.755 0.000 3.042 195 I HA 0.939 5.110 4.170 0.002 0.000 0.310 195 I C -0.229 175.689 176.117 -0.332 0.000 1.117 195 I CA -1.500 59.537 61.300 -0.438 0.000 1.003 195 I CB 2.300 40.145 38.000 -0.258 0.000 1.228 195 I HN 1.152 nan 8.210 nan 0.000 0.443 196 A N 2.258 124.933 122.820 -0.243 0.000 2.355 196 A HA 0.962 5.283 4.320 0.002 0.000 0.317 196 A C -0.326 177.081 177.584 -0.294 0.000 1.094 196 A CA -0.291 51.597 52.037 -0.249 0.000 0.764 196 A CB 1.326 20.210 19.000 -0.193 0.000 1.230 196 A HN 1.235 nan 8.150 nan 0.000 0.448 197 G N -0.325 108.083 108.800 -0.653 0.000 2.672 197 G HA2 0.758 4.719 3.960 0.002 0.000 0.292 197 G HA3 0.758 4.719 3.960 0.002 0.000 0.292 197 G C -0.980 173.372 174.900 -0.912 0.000 1.375 197 G CA 0.026 44.650 45.100 -0.793 0.000 0.890 197 G HN 1.956 nan 8.290 nan 0.000 0.476 198 V N -1.770 117.980 119.914 -0.273 0.000 2.789 198 V HA 0.773 4.894 4.120 0.002 0.000 0.311 198 V C -1.538 174.731 176.094 0.292 0.000 1.073 198 V CA -1.173 61.122 62.300 -0.009 0.000 0.921 198 V CB 2.237 34.041 31.823 -0.031 0.000 1.009 198 V HN 0.499 nan 8.190 nan 0.000 0.426 199 D N 2.373 122.983 120.400 0.350 0.000 2.193 199 D HA 0.688 5.330 4.640 0.002 0.000 0.244 199 D C -0.724 175.697 176.300 0.201 0.000 1.064 199 D CA -0.037 54.145 54.000 0.303 0.000 0.845 199 D CB 2.063 43.055 40.800 0.320 0.000 1.148 199 D HN 0.588 nan 8.370 nan 0.000 0.464 200 V N 4.457 124.476 119.914 0.174 0.000 2.409 200 V HA 0.303 4.424 4.120 0.002 0.000 0.290 200 V C -2.316 173.848 176.094 0.116 0.000 1.017 200 V CA -1.753 60.650 62.300 0.171 0.000 0.841 200 V CB 1.826 33.825 31.823 0.294 0.000 1.003 200 V HN 0.355 nan 8.190 nan 0.000 0.426 201 P HA 0.248 nan 4.420 nan 0.000 0.268 201 P C 0.352 177.766 177.300 0.191 0.000 1.205 201 P CA 0.093 63.259 63.100 0.109 0.000 0.771 201 P CB 0.805 32.598 31.700 0.155 0.000 0.858 202 L N 1.602 122.856 121.223 0.051 0.000 2.769 202 L HA 0.164 4.506 4.340 0.002 0.000 0.240 202 L C 1.985 178.896 176.870 0.068 0.000 1.163 202 L CA 0.193 55.025 54.840 -0.014 0.000 0.962 202 L CB -0.297 41.590 42.059 -0.286 0.000 1.258 202 L HN 0.446 nan 8.230 nan 0.000 0.513 203 E N 1.287 121.608 120.200 0.201 0.000 2.118 203 E HA -0.273 4.078 4.350 0.002 0.000 0.195 203 E C 2.079 178.772 176.600 0.155 0.000 0.992 203 E CA 2.038 58.559 56.400 0.201 0.000 0.804 203 E CB -0.082 29.742 29.700 0.208 0.000 0.741 203 E HN 0.656 nan 8.360 nan 0.000 0.458 204 Y N -0.864 119.543 120.300 0.179 0.000 2.315 204 Y HA -0.141 4.410 4.550 0.002 0.000 0.288 204 Y C 1.907 177.960 175.900 0.257 0.000 1.154 204 Y CA 0.869 59.077 58.100 0.180 0.000 1.229 204 Y CB -0.667 37.881 38.460 0.147 0.000 0.980 204 Y HN -0.146 nan 8.280 nan 0.000 0.540 205 V N 1.073 120.637 119.914 -0.583 0.000 2.358 205 V HA -0.251 3.870 4.120 0.002 0.000 0.246 205 V C 2.131 178.263 176.094 0.063 0.000 1.047 205 V CA 2.238 64.391 62.300 -0.244 0.000 1.035 205 V CB -0.755 30.894 31.823 -0.291 0.000 0.658 205 V HN 0.473 nan 8.190 nan 0.000 0.452 206 D N 0.034 120.473 120.400 0.065 0.000 2.117 206 D HA -0.176 4.465 4.640 0.002 0.000 0.198 206 D C 1.771 178.145 176.300 0.124 0.000 0.982 206 D CA 1.265 55.329 54.000 0.107 0.000 0.828 206 D CB -0.098 40.762 40.800 0.100 0.000 0.967 206 D HN 0.386 nan 8.370 nan 0.000 0.464 207 D N -0.234 120.248 120.400 0.137 0.000 2.116 207 D HA -0.144 4.498 4.640 0.002 0.000 0.193 207 D C 2.239 178.639 176.300 0.167 0.000 0.998 207 D CA 0.895 54.981 54.000 0.145 0.000 0.836 207 D CB -0.394 40.502 40.800 0.161 0.000 0.951 207 D HN 0.196 nan 8.370 nan 0.000 0.449 208 V N 1.184 121.238 119.914 0.233 0.000 2.273 208 V HA -0.118 4.003 4.120 0.002 0.000 0.242 208 V C 2.517 178.777 176.094 0.278 0.000 1.035 208 V CA 1.687 64.144 62.300 0.261 0.000 1.013 208 V CB -0.824 31.194 31.823 0.325 0.000 0.652 208 V HN 0.187 nan 8.190 nan 0.000 0.452 209 A N -0.550 122.475 122.820 0.343 0.000 1.933 209 A HA -0.173 4.148 4.320 0.002 0.000 0.218 209 A C 2.327 179.995 177.584 0.140 0.000 1.175 209 A CA 2.065 54.259 52.037 0.262 0.000 0.628 209 A CB -0.610 18.482 19.000 0.152 0.000 0.814 209 A HN 0.479 nan 8.150 nan 0.000 0.444 210 S N -0.436 115.335 115.700 0.119 0.000 2.607 210 S HA 0.028 4.499 4.470 0.002 0.000 0.224 210 S C 1.764 176.405 174.600 0.069 0.000 0.969 210 S CA 0.825 59.069 58.200 0.073 0.000 0.927 210 S CB -0.102 63.124 63.200 0.045 0.000 0.772 210 S HN 0.538 nan 8.310 nan 0.000 0.533 211 S N 0.681 116.435 115.700 0.090 0.000 2.503 211 S HA 0.322 4.794 4.470 0.002 0.000 0.217 211 S C 0.548 175.195 174.600 0.079 0.000 0.999 211 S CA -0.188 58.060 58.200 0.080 0.000 0.914 211 S CB 0.058 63.312 63.200 0.090 0.000 0.782 211 S HN 0.381 nan 8.310 nan 0.000 0.520 212 I N 2.826 123.441 120.570 0.075 0.000 2.471 212 I HA 0.155 4.326 4.170 0.002 0.000 0.286 212 I C 0.344 176.514 176.117 0.089 0.000 1.079 212 I CA 0.273 61.607 61.300 0.057 0.000 1.398 212 I CB 0.491 38.455 38.000 -0.061 0.000 1.403 212 I HN -0.033 nan 8.210 nan 0.000 0.530 213 R N 3.874 124.431 120.500 0.095 0.000 2.599 213 R HA 0.595 4.936 4.340 0.002 0.000 0.295 213 R C -0.676 175.670 176.300 0.077 0.000 0.963 213 R CA -0.687 55.473 56.100 0.099 0.000 0.883 213 R CB 2.374 32.721 30.300 0.079 0.000 1.171 213 R HN 0.487 nan 8.270 nan 0.000 0.450 214 T N 1.880 116.490 114.554 0.093 0.000 2.893 214 T HA 0.535 4.886 4.350 0.002 0.000 0.293 214 T C -0.195 174.562 174.700 0.095 0.000 1.027 214 T CA -0.169 61.931 62.100 0.001 0.000 0.988 214 T CB 0.394 69.293 68.868 0.052 0.000 1.043 214 T HN 0.507 nan 8.240 nan 0.000 0.461 215 F N 1.830 121.801 119.950 0.036 0.000 2.271 215 F HA -0.308 4.220 4.527 0.002 0.000 0.306 215 F C 1.683 177.506 175.800 0.039 0.000 1.484 215 F CA 1.748 59.765 58.000 0.028 0.000 1.166 215 F CB -1.135 37.877 39.000 0.020 0.000 3.762 215 F HN 0.623 nan 8.300 nan 0.000 0.149 216 D N -1.561 119.001 120.400 0.269 0.000 2.615 216 D HA 0.124 4.765 4.640 0.002 0.000 0.259 216 D C 1.635 178.019 176.300 0.140 0.000 0.999 216 D CA 1.787 55.880 54.000 0.155 0.000 0.938 216 D CB -0.015 40.858 40.800 0.122 0.000 1.121 216 D HN 0.561 nan 8.370 nan 0.000 0.487 217 T N -1.380 113.274 114.554 0.166 0.000 3.252 217 T HA 0.396 4.747 4.350 0.002 0.000 0.286 217 T C 0.848 175.705 174.700 0.261 0.000 1.013 217 T CA -0.574 61.630 62.100 0.173 0.000 0.914 217 T CB 0.588 69.543 68.868 0.146 0.000 1.131 217 T HN -0.013 nan 8.240 nan 0.000 0.529 218 G N 1.339 110.295 108.800 0.261 0.000 2.491 218 G HA2 0.504 4.466 3.960 0.002 0.000 0.242 218 G HA3 0.504 4.466 3.960 0.002 0.000 0.242 218 G C -0.616 174.449 174.900 0.275 0.000 1.266 218 G CA -0.606 44.643 45.100 0.248 0.000 0.844 218 G HN 0.660 nan 8.290 nan 0.000 0.571 219 Y N -0.927 119.425 120.300 0.086 0.000 2.965 219 Y HA 0.858 5.409 4.550 0.002 0.000 0.310 219 Y C -0.070 175.822 175.900 -0.014 0.000 1.480 219 Y CA -1.206 56.917 58.100 0.037 0.000 1.094 219 Y CB 1.090 39.561 38.460 0.017 0.000 1.377 219 Y HN 0.941 nan 8.280 nan 0.000 0.514 220 A N 0.501 123.372 122.820 0.084 0.000 2.612 220 A HA 0.810 5.131 4.320 0.002 0.000 0.293 220 A C -1.883 175.646 177.584 -0.090 0.000 1.075 220 A CA -0.494 51.386 52.037 -0.261 0.000 0.680 220 A CB 1.353 20.188 19.000 -0.275 0.000 1.279 220 A HN 1.310 nan 8.150 nan 0.000 0.411 221 F N -1.127 118.603 119.950 -0.367 0.000 2.713 221 F HA 0.850 5.378 4.527 0.002 0.000 0.311 221 F C -1.174 174.399 175.800 -0.378 0.000 1.141 221 F CA -1.283 56.591 58.000 -0.211 0.000 0.939 221 F CB 1.269 40.323 39.000 0.090 0.000 1.325 221 F HN 0.467 nan 8.300 nan 0.000 0.453 222 M N 3.095 122.729 119.600 0.058 0.000 2.508 222 M HA 0.741 5.222 4.480 0.002 0.000 0.327 222 M C -0.736 175.650 176.300 0.144 0.000 1.160 222 M CA -0.941 54.335 55.300 -0.040 0.000 0.980 222 M CB 2.146 34.653 32.600 -0.156 0.000 1.693 222 M HN 0.781 nan 8.290 nan 0.000 0.452 223 V N -0.177 119.754 119.914 0.027 0.000 3.001 223 V HA 0.820 4.941 4.120 0.002 0.000 0.314 223 V C 0.049 175.970 176.094 -0.289 0.000 1.099 223 V CA -0.825 61.415 62.300 -0.100 0.000 0.989 223 V CB 1.485 33.215 31.823 -0.154 0.000 1.040 223 V HN 0.987 nan 8.190 nan 0.000 0.434 224 S N 1.409 116.798 115.700 -0.518 0.000 2.640 224 S HA 0.210 4.681 4.470 0.002 0.000 0.262 224 S C 0.956 175.265 174.600 -0.485 0.000 1.232 224 S CA 0.644 58.189 58.200 -1.091 0.000 0.988 224 S CB 0.332 62.987 63.200 -0.909 0.000 1.034 224 S HN 1.065 nan 8.310 nan 0.000 0.569 225 N N 0.679 119.200 118.700 -0.298 0.000 2.166 225 N HA -0.133 4.609 4.740 0.002 0.000 0.186 225 N C 1.527 177.006 175.510 -0.052 0.000 1.019 225 N CA 1.966 55.024 53.050 0.013 0.000 0.856 225 N CB -0.607 37.977 38.487 0.161 0.000 0.993 225 N HN 0.840 nan 8.380 nan 0.000 0.426 226 T N -3.779 110.721 114.554 -0.091 0.000 3.272 226 T HA 0.333 4.685 4.350 0.002 0.000 0.250 226 T C 1.173 175.799 174.700 -0.123 0.000 1.082 226 T CA 0.198 62.249 62.100 -0.081 0.000 0.968 226 T CB -0.332 68.503 68.868 -0.054 0.000 1.015 226 T HN 0.315 nan 8.240 nan 0.000 0.563 227 G N 1.518 110.214 108.800 -0.173 0.000 2.143 227 G HA2 -0.221 3.741 3.960 0.002 0.000 0.249 227 G HA3 -0.221 3.741 3.960 0.002 0.000 0.249 227 G C 0.029 174.758 174.900 -0.285 0.000 0.981 227 G CA -0.062 44.904 45.100 -0.223 0.000 0.665 227 G HN 0.690 nan 8.290 nan 0.000 0.528 228 I N 0.662 121.107 120.570 -0.208 0.000 2.648 228 I HA 0.272 4.443 4.170 0.002 0.000 0.284 228 I C 0.866 176.916 176.117 -0.112 0.000 1.153 228 I CA -0.459 60.769 61.300 -0.120 0.000 1.426 228 I CB 0.271 38.259 38.000 -0.021 0.000 1.381 228 I HN -0.015 nan 8.210 nan 0.000 0.571 229 F N 5.856 125.820 119.950 0.025 0.000 2.543 229 F HA 0.080 4.608 4.527 0.002 0.000 0.375 229 F C 1.175 177.044 175.800 0.116 0.000 1.075 229 F CA 0.082 58.119 58.000 0.061 0.000 1.225 229 F CB 0.335 39.377 39.000 0.070 0.000 1.099 229 F HN 0.361 nan 8.300 nan 0.000 0.561 230 L N 2.035 123.438 121.223 0.300 0.000 2.529 230 L HA 0.144 4.485 4.340 0.002 0.000 0.223 230 L C 0.403 177.449 176.870 0.293 0.000 1.113 230 L CA 0.177 55.226 54.840 0.350 0.000 0.861 230 L CB -0.485 41.676 42.059 0.170 0.000 1.012 230 L HN 0.684 nan 8.230 nan 0.000 0.461 231 S N -1.897 113.973 115.700 0.284 0.000 2.567 231 S HA 0.550 5.021 4.470 0.002 0.000 0.270 231 S C -1.281 173.473 174.600 0.255 0.000 1.152 231 S CA -0.839 57.487 58.200 0.210 0.000 0.835 231 S CB 2.412 65.711 63.200 0.164 0.000 1.115 231 S HN 0.188 nan 8.310 nan 0.000 0.459 232 H N 0.200 119.289 119.070 0.032 0.000 3.087 232 H HA 0.471 5.028 4.556 0.002 0.000 0.348 232 H C -2.757 172.516 175.328 -0.092 0.000 1.092 232 H CA -1.253 54.757 56.048 -0.064 0.000 1.285 232 H CB 2.306 31.871 29.762 -0.328 0.000 1.875 232 H HN 0.397 nan 8.280 nan 0.000 0.512 233 P HA -0.082 nan 4.420 nan 0.000 0.221 233 P C 0.828 178.057 177.300 -0.119 0.000 1.150 233 P CA 1.915 64.909 63.100 -0.177 0.000 0.800 233 P CB 0.439 31.992 31.700 -0.245 0.000 0.787 234 T N -6.902 107.649 114.554 -0.004 0.000 3.010 234 T HA 0.111 4.462 4.350 0.002 0.000 0.252 234 T C 0.800 175.355 174.700 -0.243 0.000 0.963 234 T CA -0.145 61.890 62.100 -0.109 0.000 0.952 234 T CB -0.400 68.361 68.868 -0.179 0.000 1.182 234 T HN -0.165 nan 8.240 nan 0.000 0.495 235 Q N 2.117 121.653 119.800 -0.442 0.000 2.835 235 Q HA 0.377 4.719 4.340 0.002 0.000 0.235 235 Q C 0.519 176.169 176.000 -0.583 0.000 1.313 235 Q CA -0.273 54.969 55.803 -0.936 0.000 1.053 235 Q CB 1.101 28.462 28.738 -2.294 0.000 1.443 235 Q HN 0.306 nan 8.270 nan 0.000 0.576 236 K N 1.183 121.397 120.400 -0.311 0.000 2.280 236 K HA -0.113 4.208 4.320 0.002 0.000 0.202 236 K C 1.187 177.696 176.600 -0.152 0.000 1.047 236 K CA 0.744 56.928 56.287 -0.171 0.000 0.942 236 K CB 0.103 32.535 32.500 -0.113 0.000 0.739 236 K HN 0.525 nan 8.250 nan 0.000 0.457 237 N N -0.598 117.982 118.700 -0.200 0.000 2.494 237 N HA -0.135 4.606 4.740 0.002 0.000 0.182 237 N C 1.218 176.769 175.510 0.068 0.000 1.076 237 N CA 0.496 53.491 53.050 -0.092 0.000 0.908 237 N CB -0.312 38.115 38.487 -0.100 0.000 0.967 237 N HN 0.160 nan 8.380 nan 0.000 0.449 238 W N 1.703 122.843 121.300 -0.266 0.000 2.402 238 W HA 0.282 4.943 4.660 0.002 0.000 0.286 238 W C 0.760 177.207 176.519 -0.121 0.000 1.221 238 W CA -0.733 56.442 57.345 -0.283 0.000 1.257 238 W CB -0.661 28.376 29.460 -0.705 0.000 1.120 238 W HN -0.072 nan 8.180 nan 0.000 0.551 239 I N 1.519 122.138 120.570 0.081 0.000 2.752 239 I HA 0.050 4.221 4.170 0.002 0.000 0.286 239 I C 1.618 177.658 176.117 -0.129 0.000 1.180 239 I CA 1.469 62.754 61.300 -0.024 0.000 1.404 239 I CB -0.459 37.451 38.000 -0.150 0.000 1.389 239 I HN 0.316 nan 8.210 nan 0.000 0.549 240 G N 4.414 113.160 108.800 -0.089 0.000 2.162 240 G HA2 -0.239 3.723 3.960 0.002 0.000 0.260 240 G HA3 -0.239 3.723 3.960 0.002 0.000 0.260 240 G C 0.746 175.813 174.900 0.278 0.000 0.976 240 G CA 0.239 45.372 45.100 0.056 0.000 0.655 240 G HN 0.639 nan 8.290 nan 0.000 0.533 241 E N -0.870 119.454 120.200 0.206 0.000 2.399 241 E HA 0.159 4.511 4.350 0.002 0.000 0.206 241 E C 1.003 177.648 176.600 0.075 0.000 0.812 241 E CA 0.404 56.894 56.400 0.150 0.000 1.138 241 E CB 0.541 30.306 29.700 0.107 0.000 1.140 241 E HN 0.520 nan 8.360 nan 0.000 0.536 242 K N 0.825 121.281 120.400 0.093 0.000 2.203 242 K HA 0.426 4.748 4.320 0.002 0.000 0.251 242 K C -0.686 175.970 176.600 0.094 0.000 0.944 242 K CA -0.291 55.987 56.287 -0.015 0.000 0.829 242 K CB 2.044 34.342 32.500 -0.337 0.000 1.125 242 K HN -0.073 nan 8.250 nan 0.000 0.430 243 S N 2.793 118.468 115.700 -0.043 0.000 2.568 243 S HA 0.307 4.778 4.470 0.002 0.000 0.302 243 S C 1.274 175.846 174.600 -0.047 0.000 1.082 243 S CA -0.806 57.326 58.200 -0.113 0.000 1.009 243 S CB 0.974 64.117 63.200 -0.096 0.000 1.069 243 S HN 0.721 nan 8.310 nan 0.000 0.500 244 L N 2.761 123.877 121.223 -0.180 0.000 2.089 244 L HA -0.146 4.195 4.340 0.002 0.000 0.213 244 L C 2.587 179.521 176.870 0.108 0.000 1.079 244 L CA 1.393 56.207 54.840 -0.044 0.000 0.758 244 L CB -0.679 41.239 42.059 -0.235 0.000 0.891 244 L HN 0.657 nan 8.230 nan 0.000 0.433 245 S N -0.467 115.230 115.700 -0.006 0.000 2.402 245 S HA -0.191 4.280 4.470 0.002 0.000 0.233 245 S C 1.312 175.911 174.600 -0.001 0.000 1.030 245 S CA 1.380 59.574 58.200 -0.011 0.000 1.003 245 S CB -0.291 62.882 63.200 -0.045 0.000 0.813 245 S HN 0.480 nan 8.310 nan 0.000 0.477 246 D N 0.010 120.386 120.400 -0.039 0.000 2.363 246 D HA 0.073 4.714 4.640 0.002 0.000 0.226 246 D C -0.239 175.930 176.300 -0.219 0.000 1.020 246 D CA 0.324 54.228 54.000 -0.160 0.000 0.892 246 D CB -0.119 40.508 40.800 -0.288 0.000 0.900 246 D HN 0.332 nan 8.370 nan 0.000 0.531 247 F N 0.924 120.801 119.950 -0.121 0.000 2.410 247 F HA 0.080 4.608 4.527 0.002 0.000 0.348 247 F C 1.334 177.098 175.800 -0.061 0.000 1.106 247 F CA -0.840 57.102 58.000 -0.097 0.000 1.163 247 F CB 1.100 40.052 39.000 -0.080 0.000 1.129 247 F HN -0.315 nan 8.300 nan 0.000 0.516 248 D N 3.220 123.673 120.400 0.088 0.000 2.856 248 D HA 0.128 4.769 4.640 0.002 0.000 0.242 248 D C -0.857 175.489 176.300 0.077 0.000 1.226 248 D CA 0.364 54.395 54.000 0.051 0.000 0.855 248 D CB -0.161 40.649 40.800 0.016 0.000 1.065 248 D HN 0.086 nan 8.370 nan 0.000 0.462 249 V N 1.239 121.219 119.914 0.109 0.000 2.487 249 V HA 0.168 4.290 4.120 0.002 0.000 0.298 249 V C 1.075 177.195 176.094 0.042 0.000 1.028 249 V CA -0.698 61.649 62.300 0.078 0.000 0.860 249 V CB 1.849 33.729 31.823 0.094 0.000 0.991 249 V HN -0.019 nan 8.190 nan 0.000 0.427 250 E N 2.687 122.902 120.200 0.024 0.000 2.106 250 E HA -0.152 4.199 4.350 0.002 0.000 0.192 250 E C 1.686 178.282 176.600 -0.006 0.000 0.984 250 E CA 1.404 57.809 56.400 0.007 0.000 0.806 250 E CB 0.210 29.912 29.700 0.004 0.000 0.750 250 E HN 0.784 nan 8.360 nan 0.000 0.458 251 E N -0.069 120.128 120.200 -0.005 0.000 2.110 251 E HA -0.136 4.216 4.350 0.002 0.000 0.193 251 E C 1.984 178.560 176.600 -0.040 0.000 0.988 251 E CA 1.104 57.495 56.400 -0.016 0.000 0.804 251 E CB -0.161 29.534 29.700 -0.009 0.000 0.745 251 E HN 0.374 nan 8.360 nan 0.000 0.458 252 I N 0.708 121.249 120.570 -0.048 0.000 2.252 252 I HA -0.264 3.907 4.170 0.002 0.000 0.245 252 I C 1.997 178.056 176.117 -0.096 0.000 1.102 252 I CA 1.065 62.304 61.300 -0.101 0.000 1.385 252 I CB -0.320 37.591 38.000 -0.148 0.000 1.064 252 I HN 0.048 nan 8.210 nan 0.000 0.414 253 K N 0.830 121.205 120.400 -0.041 0.000 2.074 253 K HA -0.187 4.134 4.320 0.002 0.000 0.209 253 K C 1.874 178.432 176.600 -0.069 0.000 1.048 253 K CA 1.489 57.751 56.287 -0.042 0.000 0.926 253 K CB -0.328 32.163 32.500 -0.014 0.000 0.713 253 K HN 0.345 nan 8.250 nan 0.000 0.444 254 N N 0.924 119.586 118.700 -0.064 0.000 2.106 254 N HA -0.108 4.633 4.740 0.002 0.000 0.188 254 N C 1.836 177.274 175.510 -0.119 0.000 1.029 254 N CA 1.290 54.303 53.050 -0.061 0.000 0.848 254 N CB -0.414 38.055 38.487 -0.030 0.000 1.007 254 N HN 0.175 nan 8.380 nan 0.000 0.423 255 A N 1.446 124.145 122.820 -0.202 0.000 1.873 255 A HA -0.134 4.187 4.320 0.002 0.000 0.218 255 A C 2.417 179.694 177.584 -0.512 0.000 1.193 255 A CA 2.450 54.153 52.037 -0.557 0.000 0.629 255 A CB -1.133 17.504 19.000 -0.606 0.000 0.826 255 A HN 0.331 nan 8.150 nan 0.000 0.447 256 A N -1.000 121.637 122.820 -0.306 0.000 1.903 256 A HA -0.212 4.110 4.320 0.002 0.000 0.219 256 A C 2.499 179.991 177.584 -0.152 0.000 1.191 256 A CA 2.542 54.451 52.037 -0.214 0.000 0.638 256 A CB -1.185 17.730 19.000 -0.142 0.000 0.823 256 A HN 0.571 nan 8.150 nan 0.000 0.451 257 S N -0.669 114.960 115.700 -0.117 0.000 2.359 257 S HA -0.200 4.272 4.470 0.002 0.000 0.224 257 S C 1.755 176.327 174.600 -0.048 0.000 1.035 257 S CA 1.757 59.917 58.200 -0.066 0.000 1.018 257 S CB -0.524 62.648 63.200 -0.045 0.000 0.876 257 S HN 0.598 nan 8.310 nan 0.000 0.448 258 D N 0.947 121.313 120.400 -0.057 0.000 2.117 258 D HA -0.028 4.613 4.640 0.002 0.000 0.197 258 D C 1.883 178.196 176.300 0.022 0.000 0.987 258 D CA 0.939 54.953 54.000 0.024 0.000 0.829 258 D CB -0.385 40.501 40.800 0.143 0.000 0.961 258 D HN 0.426 nan 8.370 nan 0.000 0.460 259 I N 0.445 120.969 120.570 -0.077 0.000 2.163 259 I HA -0.281 3.891 4.170 0.002 0.000 0.243 259 I C 2.448 178.572 176.117 0.012 0.000 1.085 259 I CA 0.842 62.124 61.300 -0.031 0.000 1.347 259 I CB -0.089 37.835 38.000 -0.127 0.000 1.044 259 I HN -0.083 nan 8.210 nan 0.000 0.408 260 R N 1.323 121.813 120.500 -0.017 0.000 2.117 260 R HA -0.189 4.152 4.340 0.002 0.000 0.243 260 R C 1.783 178.102 176.300 0.032 0.000 1.143 260 R CA 1.534 57.636 56.100 0.005 0.000 0.968 260 R CB -0.245 30.047 30.300 -0.014 0.000 0.863 260 R HN 0.270 nan 8.270 nan 0.000 0.444 261 E N -0.765 119.456 120.200 0.034 0.000 2.489 261 E HA 0.134 4.485 4.350 0.002 0.000 0.193 261 E C 0.667 177.306 176.600 0.065 0.000 1.057 261 E CA 0.739 57.166 56.400 0.045 0.000 0.866 261 E CB 0.273 29.997 29.700 0.040 0.000 0.916 261 E HN 0.533 nan 8.360 nan 0.000 0.500 262 G N 1.776 110.626 108.800 0.083 0.000 2.198 262 G HA2 -0.232 3.729 3.960 0.002 0.000 0.257 262 G HA3 -0.232 3.729 3.960 0.002 0.000 0.257 262 G C 0.070 175.039 174.900 0.115 0.000 1.042 262 G CA -0.037 45.125 45.100 0.104 0.000 0.791 262 G HN 0.134 nan 8.290 nan 0.000 0.502 263 I N 0.915 121.567 120.570 0.137 0.000 2.359 263 I HA 0.594 4.766 4.170 0.002 0.000 0.294 263 I C 1.171 177.431 176.117 0.238 0.000 0.987 263 I CA -0.596 60.796 61.300 0.155 0.000 1.225 263 I CB 0.999 39.083 38.000 0.140 0.000 1.366 263 I HN 0.161 nan 8.210 nan 0.000 0.466 264 G N 2.972 111.865 108.800 0.155 0.000 2.477 264 G HA2 0.743 4.704 3.960 0.002 0.000 0.304 264 G HA3 0.743 4.704 3.960 0.002 0.000 0.304 264 G C -0.196 174.634 174.900 -0.117 0.000 1.175 264 G CA -0.208 44.936 45.100 0.074 0.000 0.907 264 G HN 0.966 nan 8.290 nan 0.000 0.509 265 G N -0.612 107.839 108.800 -0.582 0.000 2.317 265 G HA2 0.560 4.521 3.960 0.002 0.000 0.293 265 G HA3 0.560 4.521 3.960 0.002 0.000 0.293 265 G C -1.461 172.929 174.900 -0.850 0.000 1.287 265 G CA -0.335 44.410 45.100 -0.592 0.000 0.850 265 G HN 1.483 nan 8.290 nan 0.000 0.515 266 H N -2.124 116.663 119.070 -0.472 0.000 3.046 266 H HA 0.790 5.348 4.556 0.002 0.000 0.361 266 H C -1.139 174.130 175.328 -0.098 0.000 1.235 266 H CA -0.573 55.263 56.048 -0.354 0.000 1.146 266 H CB 1.414 30.848 29.762 -0.547 0.000 1.859 266 H HN 1.545 nan 8.280 nan 0.000 0.548 267 V N -1.059 118.841 119.914 -0.024 0.000 3.007 267 V HA 0.605 4.726 4.120 0.002 0.000 0.311 267 V C -0.620 175.455 176.094 -0.032 0.000 1.120 267 V CA -0.994 61.290 62.300 -0.026 0.000 0.980 267 V CB 2.483 34.331 31.823 0.041 0.000 1.033 267 V HN 0.875 nan 8.190 nan 0.000 0.429 268 E N 3.077 123.268 120.200 -0.014 0.000 2.183 268 E HA 0.698 5.049 4.350 0.002 0.000 0.271 268 E C -1.323 175.278 176.600 0.002 0.000 0.919 268 E CA -0.624 55.775 56.400 -0.002 0.000 0.781 268 E CB 2.851 32.570 29.700 0.032 0.000 1.140 268 E HN 0.695 nan 8.360 nan 0.000 0.402 269 I N 2.510 123.084 120.570 0.006 0.000 2.468 269 I HA 0.209 4.380 4.170 0.002 0.000 0.285 269 I C -0.466 175.668 176.117 0.029 0.000 1.039 269 I CA -0.972 60.339 61.300 0.019 0.000 1.074 269 I CB 1.694 39.708 38.000 0.024 0.000 1.228 269 I HN 0.217 nan 8.210 nan 0.000 0.436 270 K N 5.278 125.697 120.400 0.031 0.000 2.262 270 K HA 0.164 4.486 4.320 0.002 0.000 0.282 270 K C -0.448 176.178 176.600 0.045 0.000 1.066 270 K CA -0.206 56.101 56.287 0.034 0.000 0.901 270 K CB 0.585 33.102 32.500 0.028 0.000 1.089 270 K HN 0.388 nan 8.250 nan 0.000 0.476 271 D N 6.223 126.655 120.400 0.053 0.000 2.325 271 D HA 0.103 4.745 4.640 0.002 0.000 0.251 271 D C -1.666 174.664 176.300 0.050 0.000 1.196 271 D CA -2.158 51.879 54.000 0.063 0.000 0.866 271 D CB 1.485 42.330 40.800 0.074 0.000 1.101 271 D HN 0.409 nan 8.370 nan 0.000 0.476 272 P HA 0.011 nan 4.420 nan 0.000 0.233 272 P C 1.667 178.988 177.300 0.036 0.000 1.167 272 P CA 0.325 63.447 63.100 0.037 0.000 0.770 272 P CB 0.719 32.440 31.700 0.035 0.000 0.837 273 I N 0.572 121.168 120.570 0.043 0.000 2.206 273 I HA -0.131 4.041 4.170 0.002 0.000 0.239 273 I C 2.350 178.488 176.117 0.035 0.000 1.078 273 I CA 2.106 63.429 61.300 0.038 0.000 1.367 273 I CB -0.742 37.284 38.000 0.042 0.000 1.078 273 I HN 0.033 nan 8.210 nan 0.000 0.413 274 T N -2.263 112.315 114.554 0.041 0.000 3.088 274 T HA 0.199 4.550 4.350 0.002 0.000 0.259 274 T C 1.610 176.330 174.700 0.033 0.000 1.122 274 T CA 0.653 62.776 62.100 0.038 0.000 1.095 274 T CB 0.429 69.325 68.868 0.047 0.000 0.930 274 T HN 0.567 nan 8.240 nan 0.000 0.508 275 G N 2.266 111.086 108.800 0.033 0.000 2.284 275 G HA2 -0.295 3.667 3.960 0.002 0.000 0.247 275 G HA3 -0.295 3.667 3.960 0.002 0.000 0.247 275 G C 0.126 175.044 174.900 0.029 0.000 1.012 275 G CA 0.268 45.385 45.100 0.028 0.000 0.618 275 G HN 0.958 nan 8.290 nan 0.000 0.521 276 K N 1.009 121.430 120.400 0.034 0.000 2.185 276 K HA 0.595 4.917 4.320 0.002 0.000 0.271 276 K C -0.595 176.025 176.600 0.033 0.000 1.013 276 K CA -0.227 56.079 56.287 0.032 0.000 0.943 276 K CB 1.134 33.656 32.500 0.036 0.000 0.998 276 K HN 0.022 nan 8.250 nan 0.000 0.468 277 T N 2.020 116.587 114.554 0.022 0.000 2.817 277 T HA 0.279 4.630 4.350 0.002 0.000 0.293 277 T C -0.103 174.603 174.700 0.010 0.000 0.964 277 T CA -0.785 61.326 62.100 0.018 0.000 1.085 277 T CB 0.910 69.785 68.868 0.012 0.000 0.921 277 T HN 0.530 nan 8.240 nan 0.000 0.502 278 V N 1.878 121.801 119.914 0.015 0.000 2.815 278 V HA 0.734 4.855 4.120 0.002 0.000 0.314 278 V C -0.509 175.563 176.094 -0.038 0.000 1.064 278 V CA -1.203 61.097 62.300 -0.001 0.000 0.952 278 V CB 1.474 33.319 31.823 0.037 0.000 1.020 278 V HN 0.793 nan 8.190 nan 0.000 0.439 279 I N 3.453 123.969 120.570 -0.089 0.000 2.377 279 I HA 0.487 4.658 4.170 0.002 0.000 0.293 279 I C -0.098 175.886 176.117 -0.221 0.000 0.987 279 I CA -0.506 60.669 61.300 -0.208 0.000 1.185 279 I CB 1.784 39.528 38.000 -0.426 0.000 1.341 279 I HN 0.493 nan 8.210 nan 0.000 0.455 280 M N 6.082 125.575 119.600 -0.178 0.000 2.088 280 M HA 0.423 4.904 4.480 0.002 0.000 0.346 280 M C -1.192 175.067 176.300 -0.068 0.000 1.111 280 M CA -0.265 54.993 55.300 -0.070 0.000 1.017 280 M CB 0.815 33.429 32.600 0.024 0.000 1.568 280 M HN 0.341 nan 8.290 nan 0.000 0.445 281 F N 3.936 123.912 119.950 0.045 0.000 2.405 281 F HA 0.438 4.966 4.527 0.002 0.000 0.355 281 F C -0.313 175.501 175.800 0.023 0.000 1.121 281 F CA -0.627 57.374 58.000 0.003 0.000 1.112 281 F CB 0.630 39.626 39.000 -0.006 0.000 1.126 281 F HN 0.406 nan 8.300 nan 0.000 0.481 282 Y N 0.123 120.537 120.300 0.190 0.000 2.462 282 Y HA 0.815 5.366 4.550 0.002 0.000 0.346 282 Y C -0.772 175.226 175.900 0.163 0.000 0.976 282 Y CA -1.256 56.909 58.100 0.108 0.000 1.044 282 Y CB 1.370 39.841 38.460 0.018 0.000 1.230 282 Y HN 0.353 nan 8.280 nan 0.000 0.455 283 E N 3.609 123.982 120.200 0.288 0.000 2.292 283 E HA 0.364 4.715 4.350 0.002 0.000 0.272 283 E C -3.010 173.737 176.600 0.246 0.000 0.881 283 E CA -2.409 54.123 56.400 0.220 0.000 0.754 283 E CB 2.744 32.557 29.700 0.188 0.000 1.201 283 E HN 0.443 nan 8.360 nan 0.000 0.425 284 P HA 0.113 nan 4.420 nan 0.000 0.275 284 P C -0.141 177.270 177.300 0.185 0.000 1.227 284 P CA -0.354 62.862 63.100 0.194 0.000 0.781 284 P CB 0.852 32.644 31.700 0.154 0.000 0.906 285 V N 4.983 125.021 119.914 0.206 0.000 2.348 285 V HA 0.091 4.212 4.120 0.002 0.000 0.270 285 V C 2.034 178.200 176.094 0.120 0.000 1.037 285 V CA -0.091 62.320 62.300 0.186 0.000 0.872 285 V CB 0.672 32.641 31.823 0.242 0.000 1.002 285 V HN 0.660 nan 8.190 nan 0.000 0.464 286 K N 3.051 123.505 120.400 0.091 0.000 2.063 286 K HA -0.114 4.207 4.320 0.002 0.000 0.208 286 K C 0.799 177.418 176.600 0.032 0.000 1.048 286 K CA 1.234 57.559 56.287 0.063 0.000 0.928 286 K CB 0.030 32.562 32.500 0.054 0.000 0.713 286 K HN 0.678 nan 8.250 nan 0.000 0.442 287 T N 0.670 115.228 114.554 0.006 0.000 2.750 287 T HA 0.235 4.586 4.350 0.002 0.000 0.286 287 T C 0.552 175.141 174.700 -0.185 0.000 0.911 287 T CA 0.518 62.594 62.100 -0.040 0.000 1.130 287 T CB 0.717 69.588 68.868 0.005 0.000 0.873 287 T HN 0.564 nan 8.240 nan 0.000 0.536 288 G N 3.868 112.597 108.800 -0.118 0.000 2.176 288 G HA2 -0.254 3.708 3.960 0.002 0.000 0.253 288 G HA3 -0.254 3.708 3.960 0.002 0.000 0.253 288 G C 0.129 175.085 174.900 0.092 0.000 0.979 288 G CA -0.111 44.911 45.100 -0.129 0.000 0.641 288 G HN 0.753 nan 8.290 nan 0.000 0.530 289 D N -0.823 119.635 120.400 0.097 0.000 2.701 289 D HA -0.145 4.496 4.640 0.002 0.000 0.235 289 D C 0.805 177.310 176.300 0.341 0.000 1.155 289 D CA 1.242 55.349 54.000 0.179 0.000 0.649 289 D CB -1.167 39.716 40.800 0.137 0.000 1.050 289 D HN 0.370 nan 8.370 nan 0.000 0.425 290 F N 0.332 120.319 119.950 0.063 0.000 2.313 290 F HA 0.397 4.925 4.527 0.002 0.000 0.288 290 F C 1.467 177.314 175.800 0.078 0.000 1.274 290 F CA -0.863 57.171 58.000 0.056 0.000 1.241 290 F CB 0.285 39.322 39.000 0.061 0.000 1.409 290 F HN -0.116 nan 8.300 nan 0.000 0.511 291 S N -0.343 115.509 115.700 0.254 0.000 2.543 291 S HA 0.449 4.921 4.470 0.002 0.000 0.271 291 S C -1.534 173.166 174.600 0.166 0.000 1.148 291 S CA -0.600 57.721 58.200 0.203 0.000 0.914 291 S CB 0.487 63.774 63.200 0.145 0.000 1.096 291 S HN 0.354 nan 8.310 nan 0.000 0.471 292 F N 5.319 125.306 119.950 0.060 0.000 2.408 292 F HA 0.735 5.263 4.527 0.002 0.000 0.344 292 F C -0.759 175.015 175.800 -0.044 0.000 1.112 292 F CA -0.294 57.693 58.000 -0.021 0.000 1.096 292 F CB 1.076 40.105 39.000 0.047 0.000 1.129 292 F HN 0.339 nan 8.300 nan 0.000 0.486 293 V N 7.692 127.074 119.914 -0.887 0.000 2.448 293 V HA 0.368 4.490 4.120 0.002 0.000 0.295 293 V C -0.364 175.193 176.094 -0.896 0.000 1.025 293 V CA -0.872 60.977 62.300 -0.751 0.000 0.859 293 V CB 1.584 32.725 31.823 -1.136 0.000 0.988 293 V HN 0.678 nan 8.190 nan 0.000 0.431 294 L N 5.047 126.076 121.223 -0.323 0.000 2.296 294 L HA 0.618 4.959 4.340 0.002 0.000 0.286 294 L C -0.803 175.975 176.870 -0.154 0.000 1.023 294 L CA -0.649 54.091 54.840 -0.166 0.000 0.812 294 L CB 2.022 44.172 42.059 0.153 0.000 1.223 294 L HN 0.407 nan 8.230 nan 0.000 0.421 295 V N 5.154 124.842 119.914 -0.377 0.000 2.357 295 V HA 0.411 4.532 4.120 0.002 0.000 0.284 295 V C -0.224 175.727 176.094 -0.238 0.000 1.018 295 V CA -0.534 61.515 62.300 -0.418 0.000 0.841 295 V CB 1.980 33.226 31.823 -0.962 0.000 0.991 295 V HN 0.401 nan 8.190 nan 0.000 0.437 296 V N 7.536 127.438 119.914 -0.020 0.000 2.483 296 V HA 0.404 4.525 4.120 0.002 0.000 0.297 296 V C -2.554 173.532 176.094 -0.012 0.000 1.027 296 V CA -2.116 60.223 62.300 0.064 0.000 0.855 296 V CB 2.392 34.340 31.823 0.209 0.000 0.995 296 V HN 0.688 nan 8.190 nan 0.000 0.424 297 P HA 0.168 nan 4.420 nan 0.000 0.271 297 P C 0.606 177.828 177.300 -0.131 0.000 1.233 297 P CA -0.097 62.982 63.100 -0.034 0.000 0.764 297 P CB 0.711 32.416 31.700 0.008 0.000 0.825 298 K N 4.636 124.973 120.400 -0.106 0.000 2.103 298 K HA -0.219 4.102 4.320 0.002 0.000 0.207 298 K C 1.681 178.186 176.600 -0.157 0.000 1.048 298 K CA 1.516 57.716 56.287 -0.144 0.000 0.930 298 K CB 0.038 32.492 32.500 -0.077 0.000 0.716 298 K HN 0.439 nan 8.250 nan 0.000 0.444 299 E N 0.688 120.824 120.200 -0.105 0.000 2.152 299 E HA -0.206 4.145 4.350 0.002 0.000 0.192 299 E C 1.319 177.844 176.600 -0.124 0.000 0.983 299 E CA 1.269 57.617 56.400 -0.087 0.000 0.818 299 E CB -0.125 29.551 29.700 -0.039 0.000 0.758 299 E HN 0.489 nan 8.360 nan 0.000 0.467 300 E N 0.387 120.487 120.200 -0.167 0.000 2.152 300 E HA -0.067 4.284 4.350 0.002 0.000 0.192 300 E C 2.129 178.462 176.600 -0.445 0.000 0.983 300 E CA 1.013 57.299 56.400 -0.190 0.000 0.818 300 E CB -0.151 29.485 29.700 -0.106 0.000 0.758 300 E HN 0.261 nan 8.360 nan 0.000 0.467 301 M N 0.355 119.532 119.600 -0.705 0.000 2.200 301 M HA -0.089 4.392 4.480 0.002 0.000 0.265 301 M C 1.618 177.665 176.300 -0.421 0.000 1.066 301 M CA 1.317 55.993 55.300 -1.039 0.000 1.127 301 M CB 0.294 32.412 32.600 -0.803 0.000 1.379 301 M HN 0.087 nan 8.290 nan 0.000 0.420 302 L N -0.500 120.569 121.223 -0.256 0.000 2.554 302 L HA 0.284 4.626 4.340 0.002 0.000 0.225 302 L C 1.191 178.027 176.870 -0.058 0.000 1.104 302 L CA -0.424 54.347 54.840 -0.114 0.000 0.866 302 L CB -0.447 41.564 42.059 -0.080 0.000 1.047 302 L HN 0.199 nan 8.230 nan 0.000 0.468 303 A N 0.000 122.781 122.820 -0.064 0.000 2.254 303 A HA 0.000 4.321 4.320 0.002 0.000 0.244 303 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 303 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486