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 2j7p_1_E DATA FIRST_RESID 27 DATA SEQUENCE NLEEVLEELE MALLAADVGL SATEEILQEV RASGRKDLKE AVKEKLVGML DATA SEQUENCE EPXXXXXXXX XXXXXXXXXX PVEPKGRVVL VVGVNGVGKT TTIAKLGRYY DATA SEQUENCE QNLGKKVMFC AGDTFRAAGG TQLSEWGKRL SIPVIQGPEG TDPAALAYDA DATA SEQUENCE VQAMKARGYD LLFVDTAGRL HTKHNLMEEL KKVKRAIAKA DPEEPKEVWL DATA SEQUENCE VLDAVTGQNG LEQAKKFHEA VGLTGVIVTK LDGTAKGGVL IPIVRTLKVP DATA SEQUENCE IKFVGVGEGP DDLQPFDPEA FVEALLE 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.509 175.510 -0.002 0.000 1.280 27 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 27 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 28 L N 0.097 121.319 121.223 -0.002 0.000 1.971 28 L HA -0.018 4.323 4.340 0.000 0.000 0.215 28 L C 1.619 178.488 176.870 -0.002 0.000 1.072 28 L CA 1.957 56.796 54.840 -0.002 0.000 0.758 28 L CB -0.654 41.404 42.059 -0.001 0.000 0.889 28 L HN 0.686 nan 8.230 nan 0.000 0.433 29 E N -0.670 119.529 120.200 -0.002 0.000 2.265 29 E HA -0.248 4.102 4.350 0.000 0.000 0.196 29 E C 1.983 178.582 176.600 -0.002 0.000 0.996 29 E CA 1.171 57.570 56.400 -0.001 0.000 0.832 29 E CB -0.099 29.601 29.700 -0.001 0.000 0.756 29 E HN 0.697 nan 8.360 nan 0.000 0.491 30 E N 0.703 120.902 120.200 -0.002 0.000 2.122 30 E HA -0.088 4.262 4.350 0.000 0.000 0.190 30 E C 2.056 178.653 176.600 -0.004 0.000 0.977 30 E CA 0.421 56.819 56.400 -0.003 0.000 0.820 30 E CB 0.424 30.122 29.700 -0.003 0.000 0.770 30 E HN 0.042 nan 8.360 nan 0.000 0.462 31 V N 1.293 121.205 119.914 -0.004 0.000 2.548 31 V HA -0.192 3.928 4.120 0.000 0.000 0.249 31 V C 2.380 178.472 176.094 -0.005 0.000 1.055 31 V CA 0.952 63.249 62.300 -0.005 0.000 1.065 31 V CB -0.298 31.522 31.823 -0.005 0.000 0.681 31 V HN 0.253 nan 8.190 nan 0.000 0.462 32 L N -0.060 121.161 121.223 -0.003 0.000 2.093 32 L HA -0.153 4.187 4.340 0.000 0.000 0.208 32 L C 2.595 179.463 176.870 -0.003 0.000 1.085 32 L CA 1.675 56.513 54.840 -0.003 0.000 0.755 32 L CB -0.413 41.645 42.059 -0.002 0.000 0.904 32 L HN 0.400 nan 8.230 nan 0.000 0.435 33 E N 0.029 120.227 120.200 -0.003 0.000 2.058 33 E HA -0.250 4.100 4.350 0.000 0.000 0.194 33 E C 1.938 178.536 176.600 -0.004 0.000 0.997 33 E CA 1.192 57.591 56.400 -0.003 0.000 0.801 33 E CB 0.138 29.836 29.700 -0.002 0.000 0.746 33 E HN 0.390 nan 8.360 nan 0.000 0.450 34 E N 0.386 120.583 120.200 -0.005 0.000 2.208 34 E HA -0.131 4.220 4.350 0.000 0.000 0.193 34 E C 2.140 178.735 176.600 -0.008 0.000 0.988 34 E CA 0.271 56.667 56.400 -0.007 0.000 0.828 34 E CB -0.029 29.667 29.700 -0.008 0.000 0.763 34 E HN 0.270 nan 8.360 nan 0.000 0.478 35 L N 1.493 122.711 121.223 -0.008 0.000 2.027 35 L HA -0.131 4.209 4.340 0.000 0.000 0.206 35 L C 2.351 179.217 176.870 -0.007 0.000 1.074 35 L CA 1.891 56.725 54.840 -0.008 0.000 0.745 35 L CB -0.318 41.737 42.059 -0.006 0.000 0.898 35 L HN 0.025 nan 8.230 nan 0.000 0.433 36 E N -0.536 119.661 120.200 -0.004 0.000 2.070 36 E HA -0.295 4.055 4.350 0.000 0.000 0.197 36 E C 2.155 178.753 176.600 -0.003 0.000 1.004 36 E CA 2.127 58.525 56.400 -0.002 0.000 0.805 36 E CB -0.229 29.470 29.700 -0.001 0.000 0.744 36 E HN 0.573 nan 8.360 nan 0.000 0.451 37 M N -0.028 119.569 119.600 -0.005 0.000 2.175 37 M HA -0.113 4.367 4.480 0.000 0.000 0.264 37 M C 2.409 178.704 176.300 -0.008 0.000 1.063 37 M CA 1.302 56.599 55.300 -0.005 0.000 1.119 37 M CB -0.090 32.506 32.600 -0.005 0.000 1.377 37 M HN 0.228 nan 8.290 nan 0.000 0.415 38 A N 0.478 123.291 122.820 -0.012 0.000 1.930 38 A HA -0.079 4.241 4.320 0.000 0.000 0.217 38 A C 2.078 179.650 177.584 -0.019 0.000 1.175 38 A CA 1.196 53.222 52.037 -0.018 0.000 0.627 38 A CB -0.728 18.259 19.000 -0.023 0.000 0.815 38 A HN 0.426 nan 8.150 nan 0.000 0.443 39 L N -0.698 120.517 121.223 -0.013 0.000 2.027 39 L HA -0.142 4.198 4.340 0.000 0.000 0.206 39 L C 2.542 179.411 176.870 -0.002 0.000 1.074 39 L CA 1.055 55.891 54.840 -0.007 0.000 0.745 39 L CB -0.559 41.499 42.059 -0.001 0.000 0.898 39 L HN 0.350 nan 8.230 nan 0.000 0.433 40 L N -0.324 120.899 121.223 -0.001 0.000 2.083 40 L HA -0.191 4.149 4.340 0.000 0.000 0.209 40 L C 2.819 179.689 176.870 0.001 0.000 1.083 40 L CA 1.133 55.974 54.840 0.003 0.000 0.752 40 L CB -0.754 41.307 42.059 0.003 0.000 0.899 40 L HN 0.246 nan 8.230 nan 0.000 0.433 41 A N -0.015 122.802 122.820 -0.004 0.000 2.015 41 A HA -0.047 4.274 4.320 0.000 0.000 0.219 41 A C 2.347 179.925 177.584 -0.010 0.000 1.163 41 A CA 1.392 53.425 52.037 -0.007 0.000 0.646 41 A CB -0.525 18.469 19.000 -0.011 0.000 0.806 41 A HN 0.380 nan 8.150 nan 0.000 0.448 42 A N -1.356 121.455 122.820 -0.015 0.000 2.235 42 A HA 0.204 4.524 4.320 0.000 0.000 0.208 42 A C 0.609 178.196 177.584 0.005 0.000 1.172 42 A CA 0.915 52.940 52.037 -0.020 0.000 0.786 42 A CB -0.277 18.698 19.000 -0.042 0.000 0.804 42 A HN 0.458 nan 8.150 nan 0.000 0.479 43 D N -2.524 117.882 120.400 0.011 0.000 3.090 43 D HA -0.147 4.493 4.640 0.000 0.000 0.215 43 D C 0.862 177.178 176.300 0.028 0.000 1.140 43 D CA 0.923 54.936 54.000 0.021 0.000 0.937 43 D CB -1.641 39.175 40.800 0.027 0.000 1.108 43 D HN 0.293 nan 8.370 nan 0.000 0.420 44 V N -0.275 119.654 119.914 0.027 0.000 2.759 44 V HA 0.056 4.176 4.120 0.000 0.000 0.256 44 V C 1.615 177.723 176.094 0.023 0.000 1.080 44 V CA 1.771 64.091 62.300 0.033 0.000 1.101 44 V CB -0.530 31.312 31.823 0.031 0.000 0.698 44 V HN 0.677 nan 8.190 nan 0.000 0.477 45 G N -1.083 107.728 108.800 0.017 0.000 2.733 45 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 45 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 45 G C 0.112 175.020 174.900 0.012 0.000 1.373 45 G CA -0.129 44.979 45.100 0.014 0.000 0.838 45 G HN 0.138 nan 8.290 nan 0.000 0.588 46 L N 0.875 122.105 121.223 0.011 0.000 2.046 46 L HA -0.084 4.256 4.340 0.000 0.000 0.208 46 L C 3.187 180.063 176.870 0.009 0.000 1.077 46 L CA 2.265 57.110 54.840 0.009 0.000 0.747 46 L CB -0.644 41.420 42.059 0.009 0.000 0.896 46 L HN 0.817 nan 8.230 nan 0.000 0.432 47 S N -0.134 115.572 115.700 0.010 0.000 2.365 47 S HA -0.275 4.195 4.470 0.000 0.000 0.221 47 S C 2.129 176.735 174.600 0.009 0.000 1.037 47 S CA 1.667 59.872 58.200 0.009 0.000 1.060 47 S CB -0.235 62.970 63.200 0.009 0.000 0.974 47 S HN 0.444 nan 8.310 nan 0.000 0.427 48 A N 0.310 123.136 122.820 0.011 0.000 1.933 48 A HA -0.049 4.271 4.320 0.000 0.000 0.218 48 A C 2.404 179.996 177.584 0.013 0.000 1.175 48 A CA 2.306 54.351 52.037 0.013 0.000 0.628 48 A CB -1.612 17.398 19.000 0.016 0.000 0.814 48 A HN 0.633 nan 8.150 nan 0.000 0.444 49 T N 0.034 114.595 114.554 0.012 0.000 2.684 49 T HA -0.169 4.181 4.350 0.000 0.000 0.267 49 T C 1.770 176.475 174.700 0.008 0.000 1.036 49 T CA 1.793 63.899 62.100 0.010 0.000 1.148 49 T CB -0.298 68.575 68.868 0.009 0.000 0.863 49 T HN 0.672 nan 8.240 nan 0.000 0.436 50 E N 0.599 120.803 120.200 0.008 0.000 2.085 50 E HA -0.171 4.179 4.350 0.000 0.000 0.194 50 E C 2.330 178.934 176.600 0.006 0.000 0.994 50 E CA 1.061 57.464 56.400 0.006 0.000 0.801 50 E CB -0.099 29.605 29.700 0.006 0.000 0.743 50 E HN 0.566 nan 8.360 nan 0.000 0.453 51 E N 0.625 120.830 120.200 0.007 0.000 2.110 51 E HA -0.198 4.152 4.350 0.000 0.000 0.193 51 E C 2.045 178.649 176.600 0.008 0.000 0.988 51 E CA 0.831 57.235 56.400 0.007 0.000 0.804 51 E CB 0.019 29.724 29.700 0.008 0.000 0.745 51 E HN 0.238 nan 8.360 nan 0.000 0.458 52 I N 0.691 121.266 120.570 0.009 0.000 2.202 52 I HA -0.277 3.893 4.170 0.000 0.000 0.242 52 I C 2.413 178.534 176.117 0.007 0.000 1.091 52 I CA 0.781 62.087 61.300 0.009 0.000 1.368 52 I CB -0.147 37.860 38.000 0.012 0.000 1.058 52 I HN 0.157 nan 8.210 nan 0.000 0.410 53 L N 0.068 121.295 121.223 0.006 0.000 2.042 53 L HA -0.271 4.069 4.340 0.000 0.000 0.210 53 L C 2.679 179.551 176.870 0.003 0.000 1.076 53 L CA 1.453 56.295 54.840 0.004 0.000 0.749 53 L CB -0.597 41.464 42.059 0.003 0.000 0.893 53 L HN 0.365 nan 8.230 nan 0.000 0.432 54 Q N 0.158 119.960 119.800 0.004 0.000 2.020 54 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 54 Q C 2.099 178.101 176.000 0.004 0.000 0.982 54 Q CA 1.720 57.525 55.803 0.004 0.000 0.838 54 Q CB 0.037 28.778 28.738 0.004 0.000 0.899 54 Q HN 0.513 nan 8.270 nan 0.000 0.423 55 E N -0.518 119.684 120.200 0.004 0.000 2.110 55 E HA -0.157 4.193 4.350 0.000 0.000 0.193 55 E C 2.069 178.671 176.600 0.004 0.000 0.988 55 E CA 1.235 57.637 56.400 0.004 0.000 0.804 55 E CB 0.112 29.815 29.700 0.005 0.000 0.745 55 E HN 0.214 nan 8.360 nan 0.000 0.458 56 V N 1.142 121.058 119.914 0.004 0.000 2.427 56 V HA -0.235 3.885 4.120 0.000 0.000 0.248 56 V C 2.281 178.376 176.094 0.002 0.000 1.051 56 V CA 1.587 63.888 62.300 0.003 0.000 1.048 56 V CB -0.389 31.436 31.823 0.002 0.000 0.666 56 V HN 0.186 nan 8.190 nan 0.000 0.456 57 R N 0.068 120.569 120.500 0.002 0.000 2.070 57 R HA -0.116 4.224 4.340 0.000 0.000 0.233 57 R C 2.439 178.739 176.300 0.001 0.000 1.137 57 R CA 1.542 57.642 56.100 0.001 0.000 0.945 57 R CB -0.694 29.607 30.300 0.001 0.000 0.845 57 R HN 0.503 nan 8.270 nan 0.000 0.430 58 A N 0.968 123.789 122.820 0.002 0.000 2.024 58 A HA -0.200 4.120 4.320 0.000 0.000 0.220 58 A C 2.152 179.737 177.584 0.002 0.000 1.164 58 A CA 1.991 54.029 52.037 0.002 0.000 0.643 58 A CB -0.551 18.450 19.000 0.002 0.000 0.806 58 A HN 0.500 nan 8.150 nan 0.000 0.451 59 S N -1.317 114.383 115.700 0.002 0.000 2.428 59 S HA 0.258 4.728 4.470 0.000 0.000 0.230 59 S C 1.641 176.241 174.600 0.001 0.000 1.014 59 S CA 1.220 59.420 58.200 0.001 0.000 0.957 59 S CB -0.860 62.341 63.200 0.001 0.000 0.784 59 S HN 1.945 nan 8.310 nan 0.000 0.499 60 G N 1.762 110.563 108.800 0.001 0.000 2.258 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 60 G C 0.157 175.057 174.900 -0.000 0.000 1.021 60 G CA 0.401 45.501 45.100 0.000 0.000 0.798 60 G HN 0.600 nan 8.290 nan 0.000 0.507 61 R N -0.391 120.109 120.500 -0.000 0.000 2.694 61 R HA 0.227 4.568 4.340 0.000 0.000 0.268 61 R C 1.650 177.949 176.300 -0.001 0.000 1.061 61 R CA -0.267 55.833 56.100 -0.001 0.000 1.133 61 R CB 0.456 30.756 30.300 -0.001 0.000 1.020 61 R HN 0.072 nan 8.270 nan 0.000 0.475 62 K N 1.243 121.642 120.400 -0.002 0.000 1.965 62 K HA -0.136 4.184 4.320 0.000 0.000 0.214 62 K C 0.157 176.756 176.600 -0.003 0.000 1.046 62 K CA 1.554 57.840 56.287 -0.002 0.000 0.944 62 K CB -0.174 32.325 32.500 -0.002 0.000 0.726 62 K HN 0.548 nan 8.250 nan 0.000 0.441 63 D N -0.324 120.074 120.400 -0.003 0.000 2.233 63 D HA 0.163 4.803 4.640 0.000 0.000 0.240 63 D C 0.919 177.217 176.300 -0.004 0.000 1.074 63 D CA -0.106 53.892 54.000 -0.004 0.000 0.838 63 D CB 1.132 41.929 40.800 -0.005 0.000 1.124 63 D HN -0.107 nan 8.370 nan 0.000 0.475 64 L N 3.201 124.421 121.223 -0.004 0.000 2.131 64 L HA 0.056 4.396 4.340 0.000 0.000 0.206 64 L C 2.262 179.129 176.870 -0.004 0.000 1.087 64 L CA 0.596 55.434 54.840 -0.003 0.000 0.767 64 L CB -0.275 41.782 42.059 -0.003 0.000 0.917 64 L HN 0.396 nan 8.230 nan 0.000 0.441 65 K N 0.142 120.538 120.400 -0.007 0.000 2.147 65 K HA -0.234 4.086 4.320 0.000 0.000 0.205 65 K C 2.089 178.685 176.600 -0.008 0.000 1.049 65 K CA 1.543 57.824 56.287 -0.009 0.000 0.936 65 K CB 0.033 32.526 32.500 -0.012 0.000 0.722 65 K HN 0.195 nan 8.250 nan 0.000 0.446 66 E N 0.786 120.983 120.200 -0.007 0.000 2.112 66 E HA -0.068 4.282 4.350 0.000 0.000 0.190 66 E C 1.664 178.262 176.600 -0.002 0.000 0.979 66 E CA 1.132 57.529 56.400 -0.005 0.000 0.814 66 E CB -0.030 29.666 29.700 -0.006 0.000 0.762 66 E HN 0.239 nan 8.360 nan 0.000 0.460 67 A N 0.228 123.047 122.820 -0.002 0.000 1.933 67 A HA -0.108 4.212 4.320 0.000 0.000 0.218 67 A C 2.419 180.005 177.584 0.003 0.000 1.175 67 A CA 1.557 53.594 52.037 0.001 0.000 0.628 67 A CB -0.716 18.284 19.000 0.000 0.000 0.814 67 A HN 0.200 nan 8.150 nan 0.000 0.444 68 V N 0.156 120.071 119.914 0.002 0.000 2.261 68 V HA -0.275 3.845 4.120 0.000 0.000 0.246 68 V C 2.448 178.547 176.094 0.009 0.000 1.047 68 V CA 2.244 64.547 62.300 0.005 0.000 1.015 68 V CB -0.726 31.097 31.823 0.001 0.000 0.642 68 V HN 0.525 nan 8.190 nan 0.000 0.446 69 K N -0.074 120.329 120.400 0.005 0.000 2.052 69 K HA -0.309 4.011 4.320 0.000 0.000 0.215 69 K C 2.189 178.798 176.600 0.015 0.000 1.053 69 K CA 2.492 58.784 56.287 0.008 0.000 0.934 69 K CB -0.269 32.230 32.500 -0.001 0.000 0.717 69 K HN 0.602 nan 8.250 nan 0.000 0.450 70 E N 0.231 120.437 120.200 0.010 0.000 2.077 70 E HA -0.233 4.118 4.350 0.000 0.000 0.193 70 E C 2.007 178.617 176.600 0.016 0.000 0.989 70 E CA 1.370 57.777 56.400 0.011 0.000 0.800 70 E CB -0.043 29.660 29.700 0.006 0.000 0.746 70 E HN 0.155 nan 8.360 nan 0.000 0.452 71 K N 1.277 121.687 120.400 0.016 0.000 2.057 71 K HA -0.142 4.178 4.320 0.000 0.000 0.207 71 K C 1.924 178.542 176.600 0.029 0.000 1.049 71 K CA 1.126 57.425 56.287 0.019 0.000 0.931 71 K CB -0.210 32.299 32.500 0.015 0.000 0.714 71 K HN 0.057 nan 8.250 nan 0.000 0.440 72 L N -0.000 121.246 121.223 0.039 0.000 2.027 72 L HA -0.140 4.200 4.340 0.000 0.000 0.206 72 L C 2.263 179.181 176.870 0.081 0.000 1.074 72 L CA 0.930 55.809 54.840 0.064 0.000 0.745 72 L CB -0.397 41.706 42.059 0.074 0.000 0.898 72 L HN 0.028 nan 8.230 nan 0.000 0.433 73 V N 0.133 120.087 119.914 0.068 0.000 2.594 73 V HA -0.193 3.928 4.120 0.000 0.000 0.253 73 V C 2.538 178.661 176.094 0.048 0.000 1.069 73 V CA 1.819 64.158 62.300 0.065 0.000 1.082 73 V CB -1.199 30.647 31.823 0.037 0.000 0.680 73 V HN 0.581 nan 8.190 nan 0.000 0.469 74 G N -0.499 108.321 108.800 0.034 0.000 2.394 74 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 74 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 74 G C 1.581 176.494 174.900 0.020 0.000 1.165 74 G CA 0.753 45.867 45.100 0.023 0.000 0.784 74 G HN 0.446 nan 8.290 nan 0.000 0.535 75 M N -0.091 119.524 119.600 0.026 0.000 2.358 75 M HA 0.137 4.617 4.480 0.000 0.000 0.264 75 M C 1.881 178.186 176.300 0.008 0.000 1.064 75 M CA 0.912 56.222 55.300 0.016 0.000 1.093 75 M CB -0.109 32.505 32.600 0.023 0.000 1.401 75 M HN 0.099 nan 8.290 nan 0.000 0.440 76 L N -0.714 120.528 121.223 0.033 0.000 2.607 76 L HA 0.112 4.452 4.340 0.000 0.000 0.228 76 L C 0.198 177.087 176.870 0.032 0.000 1.123 76 L CA -0.005 54.854 54.840 0.030 0.000 0.890 76 L CB 0.250 42.384 42.059 0.125 0.000 1.103 76 L HN 0.040 nan 8.230 nan 0.000 0.468 77 E N 1.407 121.619 120.200 0.019 0.000 2.437 77 E HA 0.341 4.692 4.350 0.000 0.000 0.238 77 E C -2.213 174.382 176.600 -0.008 0.000 0.969 77 E CA -1.345 55.060 56.400 0.008 0.000 0.759 77 E CB 1.564 31.275 29.700 0.017 0.000 1.283 77 E HN 0.030 nan 8.360 nan 0.000 0.416 98 V N 1.971 122.052 119.914 0.277 0.000 2.485 98 V HA 0.171 4.291 4.120 0.000 0.000 0.287 98 V C 0.513 176.900 176.094 0.488 0.000 1.022 98 V CA 0.312 62.743 62.300 0.219 0.000 1.067 98 V CB 0.282 32.039 31.823 -0.110 0.000 0.967 98 V HN 0.424 nan 8.190 nan 0.000 0.479 99 E N 6.103 126.503 120.200 0.335 0.000 2.092 99 E HA 0.385 4.736 4.350 0.000 0.000 0.271 99 E C -2.412 174.347 176.600 0.265 0.000 0.919 99 E CA -2.173 54.413 56.400 0.310 0.000 0.760 99 E CB 1.664 31.478 29.700 0.190 0.000 1.106 99 E HN 0.482 nan 8.360 nan 0.000 0.408 100 P HA 0.120 nan 4.420 nan 0.000 0.267 100 P C 0.394 177.712 177.300 0.030 0.000 1.205 100 P CA -0.102 63.066 63.100 0.113 0.000 0.765 100 P CB 0.777 32.396 31.700 -0.135 0.000 0.828 101 K N 1.031 121.453 120.400 0.036 0.000 2.360 101 K HA 0.065 4.385 4.320 0.000 0.000 0.201 101 K C 1.265 177.843 176.600 -0.037 0.000 1.046 101 K CA 1.004 57.298 56.287 0.013 0.000 0.945 101 K CB -0.050 32.468 32.500 0.030 0.000 0.750 101 K HN 0.690 nan 8.250 nan 0.000 0.464 102 G N -1.111 107.634 108.800 -0.091 0.000 2.947 102 G HA2 0.204 4.164 3.960 0.000 0.000 0.293 102 G HA3 0.204 4.164 3.960 0.000 0.000 0.293 102 G C -0.450 174.349 174.900 -0.168 0.000 1.243 102 G CA -0.675 44.358 45.100 -0.111 0.000 0.802 102 G HN -0.094 nan 8.290 nan 0.000 0.560 103 R N -1.319 119.082 120.500 -0.165 0.000 2.290 103 R HA 0.289 4.629 4.340 0.000 0.000 0.197 103 R C -0.158 175.981 176.300 -0.269 0.000 0.913 103 R CA 0.319 56.303 56.100 -0.193 0.000 1.040 103 R CB 0.625 30.851 30.300 -0.125 0.000 0.992 103 R HN 0.160 nan 8.270 nan 0.000 0.500 104 V N 1.440 121.188 119.914 -0.276 0.000 2.540 104 V HA 0.327 4.447 4.120 0.000 0.000 0.302 104 V C -0.378 175.479 176.094 -0.394 0.000 1.035 104 V CA -0.855 61.262 62.300 -0.306 0.000 0.873 104 V CB 2.397 34.104 31.823 -0.194 0.000 0.992 104 V HN -0.239 nan 8.190 nan 0.000 0.428 105 V N 5.616 125.227 119.914 -0.506 0.000 2.407 105 V HA 0.448 4.568 4.120 0.000 0.000 0.291 105 V C -0.486 175.426 176.094 -0.303 0.000 1.018 105 V CA -0.547 61.413 62.300 -0.567 0.000 0.842 105 V CB 1.655 32.977 31.823 -0.836 0.000 0.996 105 V HN 0.680 nan 8.190 nan 0.000 0.426 106 L N 6.973 128.054 121.223 -0.236 0.000 2.264 106 L HA 0.620 4.960 4.340 0.000 0.000 0.289 106 L C -0.349 176.498 176.870 -0.038 0.000 1.044 106 L CA 0.243 55.027 54.840 -0.094 0.000 0.807 106 L CB 1.482 43.509 42.059 -0.054 0.000 1.192 106 L HN 0.458 nan 8.230 nan 0.000 0.425 107 V N 6.362 126.284 119.914 0.014 0.000 2.370 107 V HA 0.653 4.773 4.120 0.000 0.000 0.283 107 V C -0.158 175.943 176.094 0.011 0.000 1.023 107 V CA -0.401 61.928 62.300 0.048 0.000 0.857 107 V CB 1.493 33.351 31.823 0.058 0.000 0.985 107 V HN 0.672 nan 8.190 nan 0.000 0.443 108 V N 2.074 121.967 119.914 -0.035 0.000 3.102 108 V HA 1.165 5.285 4.120 0.000 0.000 0.312 108 V C -0.073 175.787 176.094 -0.390 0.000 1.135 108 V CA -0.050 62.176 62.300 -0.124 0.000 1.022 108 V CB 1.789 33.597 31.823 -0.024 0.000 1.056 108 V HN 1.422 nan 8.190 nan 0.000 0.436 109 G N 0.404 108.856 108.800 -0.580 0.000 2.339 109 G HA2 0.575 4.535 3.960 0.000 0.000 0.302 109 G HA3 0.575 4.535 3.960 0.000 0.000 0.302 109 G C -0.834 173.979 174.900 -0.145 0.000 1.425 109 G CA 0.043 44.744 45.100 -0.664 0.000 0.899 109 G HN 2.119 nan 8.290 nan 0.000 0.619 110 V N -0.987 118.934 119.914 0.011 0.000 3.385 110 V HA 0.584 4.704 4.120 0.000 0.000 0.301 110 V C 0.649 176.799 176.094 0.093 0.000 1.082 110 V CA -0.779 61.632 62.300 0.185 0.000 1.085 110 V CB 0.595 32.568 31.823 0.249 0.000 1.152 110 V HN 0.721 nan 8.190 nan 0.000 0.465 111 N N 1.202 119.961 118.700 0.099 0.000 2.447 111 N HA 0.450 5.190 4.740 0.000 0.000 0.263 111 N C 1.000 176.544 175.510 0.057 0.000 1.226 111 N CA 1.250 54.346 53.050 0.076 0.000 0.906 111 N CB 0.631 39.166 38.487 0.080 0.000 1.060 111 N HN 1.450 nan 8.380 nan 0.000 0.468 112 G N -0.027 108.801 108.800 0.046 0.000 2.157 112 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 112 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 112 G C 0.847 175.759 174.900 0.020 0.000 0.979 112 G CA 0.408 45.529 45.100 0.036 0.000 0.650 112 G HN 0.666 nan 8.290 nan 0.000 0.529 113 V N -2.440 117.478 119.914 0.007 0.000 2.809 113 V HA 0.499 4.619 4.120 0.000 0.000 0.256 113 V C 1.929 178.008 176.094 -0.025 0.000 1.080 113 V CA 2.021 64.313 62.300 -0.013 0.000 1.102 113 V CB -0.137 31.663 31.823 -0.037 0.000 0.705 113 V HN 2.243 nan 8.190 nan 0.000 0.475 114 G N -0.283 108.501 108.800 -0.027 0.000 2.155 114 G HA2 -0.164 3.796 3.960 0.000 0.000 0.130 114 G HA3 -0.164 3.796 3.960 0.000 0.000 0.130 114 G C 0.526 175.381 174.900 -0.075 0.000 1.027 114 G CA 0.182 45.255 45.100 -0.044 0.000 0.705 114 G HN 0.449 nan 8.290 nan 0.000 0.496 115 K N -0.015 120.346 120.400 -0.064 0.000 2.020 115 K HA -0.110 4.210 4.320 0.000 0.000 0.212 115 K C 2.514 179.041 176.600 -0.122 0.000 1.050 115 K CA 2.108 58.348 56.287 -0.079 0.000 0.929 115 K CB -0.353 32.117 32.500 -0.051 0.000 0.714 115 K HN 0.293 nan 8.250 nan 0.000 0.443 116 T N 0.666 115.164 114.554 -0.094 0.000 2.777 116 T HA -0.102 4.248 4.350 0.000 0.000 0.266 116 T C 1.983 176.528 174.700 -0.259 0.000 1.040 116 T CA 1.747 63.772 62.100 -0.124 0.000 1.141 116 T CB -0.348 68.519 68.868 -0.001 0.000 0.868 116 T HN 0.295 nan 8.240 nan 0.000 0.444 117 T N 1.842 116.268 114.554 -0.213 0.000 2.746 117 T HA -0.106 4.244 4.350 0.000 0.000 0.267 117 T C 2.291 176.703 174.700 -0.479 0.000 1.039 117 T CA 1.556 63.428 62.100 -0.381 0.000 1.142 117 T CB -0.724 68.055 68.868 -0.149 0.000 0.866 117 T HN 0.375 nan 8.240 nan 0.000 0.444 118 T N 2.205 116.564 114.554 -0.325 0.000 2.720 118 T HA -0.011 4.339 4.350 0.000 0.000 0.268 118 T C 1.958 176.402 174.700 -0.427 0.000 1.037 118 T CA 0.946 62.853 62.100 -0.321 0.000 1.144 118 T CB -0.445 68.303 68.868 -0.200 0.000 0.864 118 T HN 0.325 nan 8.240 nan 0.000 0.444 119 I N 1.191 121.476 120.570 -0.474 0.000 2.226 119 I HA -0.201 3.969 4.170 0.000 0.000 0.245 119 I C 2.897 178.504 176.117 -0.850 0.000 1.100 119 I CA 1.063 61.950 61.300 -0.688 0.000 1.374 119 I CB -0.477 37.101 38.000 -0.704 0.000 1.057 119 I HN 0.201 nan 8.210 nan 0.000 0.413 120 A N 0.847 123.179 122.820 -0.813 0.000 1.908 120 A HA -0.257 4.063 4.320 0.000 0.000 0.218 120 A C 2.300 179.642 177.584 -0.404 0.000 1.181 120 A CA 1.826 53.494 52.037 -0.614 0.000 0.627 120 A CB -0.465 17.702 19.000 -1.389 0.000 0.818 120 A HN 0.359 nan 8.150 nan 0.000 0.445 121 K N -0.576 119.524 120.400 -0.499 0.000 2.097 121 K HA 0.040 4.360 4.320 0.000 0.000 0.205 121 K C 1.825 178.238 176.600 -0.311 0.000 1.050 121 K CA 1.179 57.250 56.287 -0.360 0.000 0.938 121 K CB -0.329 31.946 32.500 -0.375 0.000 0.718 121 K HN 0.462 nan 8.250 nan 0.000 0.442 122 L N 0.167 121.131 121.223 -0.432 0.000 2.083 122 L HA -0.118 4.222 4.340 0.000 0.000 0.209 122 L C 2.519 179.303 176.870 -0.144 0.000 1.083 122 L CA 1.315 55.901 54.840 -0.423 0.000 0.752 122 L CB -0.732 40.893 42.059 -0.723 0.000 0.899 122 L HN 0.336 nan 8.230 nan 0.000 0.433 123 G N -0.011 108.732 108.800 -0.094 0.000 2.421 123 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 123 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 123 G C 1.678 176.666 174.900 0.146 0.000 1.171 123 G CA 0.813 46.041 45.100 0.214 0.000 0.775 123 G HN 0.210 nan 8.290 nan 0.000 0.543 124 R N -0.102 120.441 120.500 0.073 0.000 2.073 124 R HA -0.138 4.202 4.340 0.000 0.000 0.234 124 R C 2.190 178.507 176.300 0.028 0.000 1.134 124 R CA 1.698 57.824 56.100 0.043 0.000 0.952 124 R CB -1.339 28.970 30.300 0.016 0.000 0.850 124 R HN 0.420 nan 8.270 nan 0.000 0.433 125 Y N -0.289 119.919 120.300 -0.154 0.000 2.128 125 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 125 Y C 1.425 177.177 175.900 -0.246 0.000 1.154 125 Y CA 2.126 60.071 58.100 -0.258 0.000 1.149 125 Y CB -0.311 37.865 38.460 -0.474 0.000 0.976 125 Y HN 0.152 nan 8.280 nan 0.000 0.505 126 Y N 0.486 120.900 120.300 0.190 0.000 2.314 126 Y HA -0.162 4.388 4.550 0.000 0.000 0.294 126 Y C 2.689 178.618 175.900 0.048 0.000 1.119 126 Y CA 1.300 59.492 58.100 0.152 0.000 1.179 126 Y CB -0.801 37.859 38.460 0.333 0.000 1.025 126 Y HN 0.349 nan 8.280 nan 0.000 0.541 127 Q N 0.069 119.969 119.800 0.168 0.000 2.124 127 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 127 Q C 1.422 177.427 176.000 0.009 0.000 0.977 127 Q CA 1.759 57.603 55.803 0.068 0.000 0.850 127 Q CB -0.507 28.256 28.738 0.042 0.000 0.901 127 Q HN 0.247 nan 8.270 nan 0.000 0.429 128 N N 0.915 119.597 118.700 -0.030 0.000 2.258 128 N HA -0.089 4.652 4.740 0.000 0.000 0.187 128 N C 1.196 176.652 175.510 -0.090 0.000 1.012 128 N CA 1.038 54.041 53.050 -0.077 0.000 0.870 128 N CB -0.068 38.336 38.487 -0.139 0.000 0.977 128 N HN 0.347 nan 8.380 nan 0.000 0.434 129 L N -1.059 120.114 121.223 -0.084 0.000 2.629 129 L HA 0.228 4.568 4.340 0.000 0.000 0.230 129 L C 1.164 178.038 176.870 0.007 0.000 1.151 129 L CA 0.109 54.918 54.840 -0.051 0.000 0.924 129 L CB -0.188 41.845 42.059 -0.042 0.000 1.137 129 L HN 0.205 nan 8.230 nan 0.000 0.457 130 G N -0.263 108.537 108.800 0.001 0.000 2.176 130 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 130 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 130 G C 0.329 175.222 174.900 -0.011 0.000 0.979 130 G CA -0.211 44.884 45.100 -0.007 0.000 0.641 130 G HN 0.246 nan 8.290 nan 0.000 0.530 131 K N 0.682 121.100 120.400 0.030 0.000 2.237 131 K HA 0.368 4.688 4.320 0.000 0.000 0.270 131 K C 0.274 176.831 176.600 -0.070 0.000 1.015 131 K CA -0.188 56.107 56.287 0.013 0.000 0.949 131 K CB 0.996 33.563 32.500 0.112 0.000 0.976 131 K HN 0.279 nan 8.250 nan 0.000 0.472 132 K N 1.694 121.976 120.400 -0.197 0.000 2.267 132 K HA 0.272 4.592 4.320 0.000 0.000 0.282 132 K C -0.534 175.896 176.600 -0.283 0.000 1.078 132 K CA -0.447 55.542 56.287 -0.497 0.000 0.903 132 K CB 1.091 33.032 32.500 -0.930 0.000 1.111 132 K HN 0.190 nan 8.250 nan 0.000 0.475 133 V N 5.026 124.903 119.914 -0.062 0.000 2.513 133 V HA 0.502 4.622 4.120 0.000 0.000 0.299 133 V C -0.199 176.063 176.094 0.279 0.000 1.035 133 V CA -0.888 61.529 62.300 0.195 0.000 0.889 133 V CB 1.469 33.418 31.823 0.210 0.000 0.988 133 V HN 0.822 nan 8.190 nan 0.000 0.440 134 M N 3.264 123.023 119.600 0.265 0.000 2.619 134 M HA 0.807 5.287 4.480 0.000 0.000 0.297 134 M C -2.011 174.458 176.300 0.282 0.000 1.229 134 M CA -0.362 55.002 55.300 0.106 0.000 0.860 134 M CB 2.494 35.099 32.600 0.007 0.000 1.741 134 M HN 0.291 nan 8.290 nan 0.000 0.462 135 F N 1.011 121.053 119.950 0.152 0.000 2.492 135 F HA 0.675 5.202 4.527 0.000 0.000 0.327 135 F C -0.228 175.626 175.800 0.091 0.000 1.079 135 F CA -1.992 56.098 58.000 0.150 0.000 0.967 135 F CB 1.837 40.916 39.000 0.130 0.000 1.169 135 F HN 0.834 nan 8.300 nan 0.000 0.472 136 C N 2.790 122.254 119.300 0.273 0.000 2.298 136 C HA 0.807 5.267 4.460 0.000 0.000 0.323 136 C C 0.321 175.390 174.990 0.132 0.000 1.284 136 C CA -0.608 58.504 59.018 0.157 0.000 1.577 136 C CB -0.583 27.215 27.740 0.096 0.000 2.249 136 C HN 0.893 nan 8.230 nan 0.000 0.497 137 A N 4.615 127.510 122.820 0.126 0.000 2.990 137 A HA 0.450 4.770 4.320 0.000 0.000 0.282 137 A C 1.350 178.984 177.584 0.084 0.000 1.688 137 A CA 0.451 52.549 52.037 0.102 0.000 1.391 137 A CB -0.533 18.533 19.000 0.110 0.000 1.112 137 A HN 1.387 nan 8.150 nan 0.000 0.588 138 G N 0.425 109.270 108.800 0.075 0.000 2.744 138 G HA2 -0.021 3.939 3.960 0.000 0.000 0.211 138 G HA3 -0.021 3.939 3.960 0.000 0.000 0.211 138 G C 0.426 175.375 174.900 0.082 0.000 1.143 138 G CA 0.372 45.515 45.100 0.073 0.000 0.788 138 G HN 0.629 nan 8.290 nan 0.000 0.534 139 D N 1.281 121.732 120.400 0.086 0.000 2.435 139 D HA 0.152 4.792 4.640 0.000 0.000 0.230 139 D C 1.549 177.921 176.300 0.119 0.000 1.215 139 D CA -0.012 54.056 54.000 0.112 0.000 0.947 139 D CB 0.463 41.328 40.800 0.108 0.000 1.048 139 D HN 0.111 nan 8.370 nan 0.000 0.512 140 T N 0.226 114.861 114.554 0.135 0.000 3.145 140 T HA 0.074 4.424 4.350 0.000 0.000 0.255 140 T C 1.213 176.006 174.700 0.155 0.000 1.039 140 T CA -0.421 61.750 62.100 0.119 0.000 0.928 140 T CB -0.391 68.538 68.868 0.102 0.000 1.029 140 T HN 0.280 nan 8.240 nan 0.000 0.554 141 F N 1.467 121.436 119.950 0.030 0.000 2.399 141 F HA 0.477 5.004 4.527 0.000 0.000 0.282 141 F C 0.992 176.807 175.800 0.025 0.000 1.027 141 F CA -0.570 57.446 58.000 0.027 0.000 1.333 141 F CB 0.297 39.314 39.000 0.028 0.000 1.132 141 F HN -0.070 nan 8.300 nan 0.000 0.590 142 R N 1.498 122.036 120.500 0.064 0.000 2.441 142 R HA 0.461 4.801 4.340 0.000 0.000 0.284 142 R C -0.290 175.974 176.300 -0.061 0.000 1.070 142 R CA -0.041 56.032 56.100 -0.045 0.000 1.047 142 R CB 0.998 31.372 30.300 0.122 0.000 1.016 142 R HN 0.248 nan 8.270 nan 0.000 0.477 143 A N 3.037 125.800 122.820 -0.095 0.000 2.591 143 A HA 0.170 4.490 4.320 0.000 0.000 0.244 143 A C 1.150 178.727 177.584 -0.013 0.000 1.031 143 A CA 1.076 53.080 52.037 -0.056 0.000 0.767 143 A CB -0.427 18.542 19.000 -0.053 0.000 0.942 143 A HN 1.237 nan 8.150 nan 0.000 0.514 144 A N 1.750 124.567 122.820 -0.005 0.000 2.816 144 A HA -0.121 4.199 4.320 0.000 0.000 0.270 144 A C 1.943 179.549 177.584 0.036 0.000 1.413 144 A CA 1.904 53.950 52.037 0.014 0.000 0.866 144 A CB -1.882 17.124 19.000 0.010 0.000 1.032 144 A HN 2.429 nan 8.150 nan 0.000 0.642 145 G N -1.221 107.604 108.800 0.042 0.000 2.443 145 G HA2 0.195 4.155 3.960 0.000 0.000 0.219 145 G HA3 0.195 4.155 3.960 0.000 0.000 0.219 145 G C 1.375 176.321 174.900 0.075 0.000 1.131 145 G CA 1.359 46.499 45.100 0.066 0.000 0.775 145 G HN 1.434 nan 8.290 nan 0.000 0.547 146 G N 0.102 108.943 108.800 0.069 0.000 2.486 146 G HA2 -0.012 3.948 3.960 0.000 0.000 0.210 146 G HA3 -0.012 3.948 3.960 0.000 0.000 0.210 146 G C 1.770 176.721 174.900 0.084 0.000 1.168 146 G CA 1.337 46.484 45.100 0.079 0.000 0.820 146 G HN 0.295 nan 8.290 nan 0.000 0.544 147 T N 0.806 115.397 114.554 0.062 0.000 2.737 147 T HA -0.222 4.128 4.350 0.000 0.000 0.269 147 T C 2.228 176.965 174.700 0.062 0.000 1.040 147 T CA 1.724 63.855 62.100 0.052 0.000 1.142 147 T CB -0.250 68.634 68.868 0.027 0.000 0.861 147 T HN 0.408 nan 8.240 nan 0.000 0.456 148 Q N 0.058 119.902 119.800 0.073 0.000 2.061 148 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 148 Q C 2.324 178.444 176.000 0.199 0.000 0.984 148 Q CA 1.297 57.158 55.803 0.096 0.000 0.846 148 Q CB -0.262 28.544 28.738 0.114 0.000 0.902 148 Q HN 0.386 nan 8.270 nan 0.000 0.421 149 L N 0.385 121.736 121.223 0.214 0.000 2.093 149 L HA -0.120 4.220 4.340 0.000 0.000 0.208 149 L C 2.440 179.503 176.870 0.322 0.000 1.085 149 L CA 2.047 57.055 54.840 0.280 0.000 0.755 149 L CB -0.839 41.315 42.059 0.158 0.000 0.904 149 L HN 0.193 nan 8.230 nan 0.000 0.435 150 S N -0.941 114.886 115.700 0.211 0.000 2.370 150 S HA -0.195 4.275 4.470 0.000 0.000 0.226 150 S C 1.926 176.614 174.600 0.146 0.000 1.033 150 S CA 1.316 59.620 58.200 0.173 0.000 1.011 150 S CB -0.267 62.997 63.200 0.105 0.000 0.852 150 S HN 0.510 nan 8.310 nan 0.000 0.457 151 E N 0.151 120.401 120.200 0.083 0.000 2.118 151 E HA -0.149 4.201 4.350 0.000 0.000 0.195 151 E C 1.657 178.260 176.600 0.005 0.000 0.992 151 E CA 1.068 57.456 56.400 -0.020 0.000 0.804 151 E CB -0.480 29.133 29.700 -0.144 0.000 0.741 151 E HN 0.755 nan 8.360 nan 0.000 0.458 152 W N 0.817 122.181 121.300 0.107 0.000 2.388 152 W HA -0.066 4.594 4.660 0.000 0.000 0.294 152 W C 2.470 179.102 176.519 0.188 0.000 1.212 152 W CA 1.100 58.531 57.345 0.143 0.000 1.271 152 W CB -0.495 29.063 29.460 0.164 0.000 1.126 152 W HN 0.173 nan 8.180 nan 0.000 0.535 153 G N 0.475 109.558 108.800 0.473 0.000 2.446 153 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 153 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 153 G C 1.416 176.393 174.900 0.127 0.000 1.168 153 G CA 1.091 46.333 45.100 0.237 0.000 0.771 153 G HN 0.183 nan 8.290 nan 0.000 0.551 154 K N -0.109 120.359 120.400 0.114 0.000 2.032 154 K HA -0.090 4.230 4.320 0.000 0.000 0.209 154 K C 2.574 179.210 176.600 0.061 0.000 1.048 154 K CA 1.162 57.486 56.287 0.061 0.000 0.927 154 K CB -0.206 32.314 32.500 0.033 0.000 0.712 154 K HN 0.202 nan 8.250 nan 0.000 0.441 155 R N 1.188 121.735 120.500 0.078 0.000 2.105 155 R HA -0.114 4.226 4.340 0.000 0.000 0.239 155 R C 1.680 178.051 176.300 0.118 0.000 1.135 155 R CA 1.277 57.426 56.100 0.082 0.000 0.967 155 R CB -0.064 30.279 30.300 0.073 0.000 0.861 155 R HN 0.168 nan 8.270 nan 0.000 0.442 156 L N 0.483 121.798 121.223 0.154 0.000 2.607 156 L HA 0.186 4.526 4.340 0.000 0.000 0.228 156 L C 0.161 177.060 176.870 0.048 0.000 1.123 156 L CA -0.165 54.746 54.840 0.119 0.000 0.890 156 L CB 0.478 42.631 42.059 0.158 0.000 1.103 156 L HN 0.058 nan 8.230 nan 0.000 0.468 157 S N 1.116 116.839 115.700 0.039 0.000 3.628 157 S HA -0.162 4.308 4.470 0.000 0.000 0.373 157 S C 0.013 174.604 174.600 -0.014 0.000 0.968 157 S CA 0.521 58.731 58.200 0.017 0.000 1.215 157 S CB -1.488 61.724 63.200 0.020 0.000 0.912 157 S HN 0.318 nan 8.310 nan 0.000 0.495 158 I N 2.331 122.860 120.570 -0.068 0.000 2.406 158 I HA 0.362 4.532 4.170 0.000 0.000 0.290 158 I C -2.047 173.979 176.117 -0.153 0.000 0.999 158 I CA -2.438 58.750 61.300 -0.186 0.000 1.124 158 I CB 1.958 39.630 38.000 -0.547 0.000 1.289 158 I HN -0.046 nan 8.210 nan 0.000 0.441 159 P HA 0.116 nan 4.420 nan 0.000 0.271 159 P C -0.883 176.394 177.300 -0.038 0.000 1.216 159 P CA -0.079 62.990 63.100 -0.051 0.000 0.771 159 P CB 1.189 32.844 31.700 -0.075 0.000 0.864 160 V N 4.843 124.780 119.914 0.038 0.000 2.444 160 V HA 0.227 4.348 4.120 0.000 0.000 0.294 160 V C 0.363 176.514 176.094 0.095 0.000 1.022 160 V CA -0.782 61.598 62.300 0.133 0.000 0.850 160 V CB 1.689 33.639 31.823 0.212 0.000 0.992 160 V HN 0.393 nan 8.190 nan 0.000 0.426 161 I N 4.685 125.313 120.570 0.097 0.000 2.337 161 I HA 0.407 4.577 4.170 0.000 0.000 0.291 161 I C 0.283 176.449 176.117 0.082 0.000 1.046 161 I CA 0.364 61.704 61.300 0.066 0.000 1.324 161 I CB 0.704 38.732 38.000 0.048 0.000 1.409 161 I HN 0.718 nan 8.210 nan 0.000 0.494 162 Q N 3.301 123.141 119.800 0.067 0.000 2.413 162 Q HA 0.762 5.102 4.340 0.000 0.000 0.276 162 Q C -0.285 175.746 176.000 0.053 0.000 1.099 162 Q CA -0.779 55.064 55.803 0.067 0.000 0.814 162 Q CB 3.290 32.066 28.738 0.064 0.000 1.379 162 Q HN 0.841 nan 8.270 nan 0.000 0.436 163 G N 1.146 109.977 108.800 0.052 0.000 2.818 163 G HA2 0.662 4.622 3.960 0.000 0.000 0.286 163 G HA3 0.662 4.622 3.960 0.000 0.000 0.286 163 G C -2.778 172.145 174.900 0.038 0.000 1.364 163 G CA -1.156 43.970 45.100 0.043 0.000 0.938 163 G HN 0.354 nan 8.290 nan 0.000 0.490 164 P HA 0.123 nan 4.420 nan 0.000 0.268 164 P C 0.042 177.358 177.300 0.026 0.000 1.208 164 P CA -0.238 62.876 63.100 0.024 0.000 0.777 164 P CB 0.622 32.333 31.700 0.019 0.000 0.875 165 E N 1.215 121.424 120.200 0.015 0.000 2.529 165 E HA 0.080 4.430 4.350 0.000 0.000 0.259 165 E C 1.046 177.657 176.600 0.017 0.000 0.966 165 E CA 1.156 57.561 56.400 0.008 0.000 0.937 165 E CB -0.341 29.346 29.700 -0.023 0.000 0.923 165 E HN 0.770 nan 8.360 nan 0.000 0.468 166 G N 3.352 112.177 108.800 0.041 0.000 2.217 166 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 166 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 166 G C 0.456 175.392 174.900 0.060 0.000 0.990 166 G CA 0.262 45.396 45.100 0.058 0.000 0.627 166 G HN 0.641 nan 8.290 nan 0.000 0.522 167 T N 1.825 116.410 114.554 0.053 0.000 2.946 167 T HA 0.304 4.654 4.350 0.000 0.000 0.312 167 T C 0.327 175.062 174.700 0.059 0.000 1.066 167 T CA 0.846 62.976 62.100 0.050 0.000 1.138 167 T CB 0.917 69.814 68.868 0.049 0.000 1.014 167 T HN 0.380 nan 8.240 nan 0.000 0.544 168 D N 3.670 124.098 120.400 0.047 0.000 2.412 168 D HA 0.076 4.716 4.640 0.000 0.000 0.257 168 D C -1.444 174.887 176.300 0.051 0.000 1.217 168 D CA -2.102 51.925 54.000 0.044 0.000 0.897 168 D CB 1.192 42.008 40.800 0.027 0.000 1.132 168 D HN 0.144 nan 8.370 nan 0.000 0.493 169 P HA -0.038 nan 4.420 nan 0.000 0.219 169 P C 0.938 178.274 177.300 0.059 0.000 1.150 169 P CA 1.030 64.167 63.100 0.062 0.000 0.814 169 P CB 0.167 31.905 31.700 0.062 0.000 0.787 170 A N 0.419 123.269 122.820 0.050 0.000 1.902 170 A HA -0.076 4.244 4.320 0.000 0.000 0.217 170 A C 2.359 179.990 177.584 0.078 0.000 1.181 170 A CA 2.074 54.144 52.037 0.055 0.000 0.623 170 A CB -1.589 17.430 19.000 0.033 0.000 0.818 170 A HN 0.193 nan 8.150 nan 0.000 0.443 171 A N -0.631 122.222 122.820 0.055 0.000 1.902 171 A HA -0.035 4.285 4.320 0.000 0.000 0.217 171 A C 2.141 179.793 177.584 0.113 0.000 1.181 171 A CA 1.722 53.796 52.037 0.062 0.000 0.623 171 A CB -0.605 18.407 19.000 0.021 0.000 0.818 171 A HN 0.613 nan 8.150 nan 0.000 0.443 172 L N -0.305 120.970 121.223 0.087 0.000 2.017 172 L HA -0.062 4.278 4.340 0.000 0.000 0.208 172 L C 2.729 179.652 176.870 0.089 0.000 1.073 172 L CA 2.133 57.023 54.840 0.084 0.000 0.745 172 L CB -0.702 41.398 42.059 0.069 0.000 0.894 172 L HN 0.347 nan 8.230 nan 0.000 0.432 173 A N -1.422 121.452 122.820 0.089 0.000 1.902 173 A HA -0.303 4.017 4.320 0.000 0.000 0.217 173 A C 2.300 179.930 177.584 0.077 0.000 1.181 173 A CA 1.843 53.923 52.037 0.071 0.000 0.623 173 A CB -1.276 17.761 19.000 0.061 0.000 0.818 173 A HN 0.621 nan 8.150 nan 0.000 0.443 174 Y N 1.159 121.459 120.300 -0.000 0.000 2.069 174 Y HA -0.313 4.237 4.550 0.000 0.000 0.278 174 Y C 1.990 177.886 175.900 -0.007 0.000 1.175 174 Y CA 2.407 60.504 58.100 -0.006 0.000 1.134 174 Y CB -0.207 38.251 38.460 -0.004 0.000 0.965 174 Y HN 0.362 nan 8.280 nan 0.000 0.498 175 D N -0.134 120.360 120.400 0.156 0.000 2.144 175 D HA -0.155 4.485 4.640 0.000 0.000 0.199 175 D C 2.267 178.547 176.300 -0.034 0.000 0.984 175 D CA 1.322 55.357 54.000 0.057 0.000 0.834 175 D CB -0.584 40.282 40.800 0.109 0.000 0.955 175 D HN 0.507 nan 8.370 nan 0.000 0.465 176 A N 0.615 123.426 122.820 -0.015 0.000 1.902 176 A HA -0.149 4.171 4.320 0.000 0.000 0.217 176 A C 2.530 180.067 177.584 -0.079 0.000 1.181 176 A CA 1.271 53.290 52.037 -0.030 0.000 0.623 176 A CB -0.757 18.249 19.000 0.009 0.000 0.818 176 A HN 0.149 nan 8.150 nan 0.000 0.443 177 V N 0.113 119.957 119.914 -0.116 0.000 2.343 177 V HA -0.272 3.848 4.120 0.000 0.000 0.247 177 V C 2.738 178.724 176.094 -0.180 0.000 1.051 177 V CA 2.035 64.244 62.300 -0.153 0.000 1.036 177 V CB -0.776 30.936 31.823 -0.185 0.000 0.654 177 V HN 0.548 nan 8.190 nan 0.000 0.451 178 Q N -0.044 119.615 119.800 -0.236 0.000 2.084 178 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 178 Q C 2.470 178.394 176.000 -0.128 0.000 0.978 178 Q CA 1.969 57.652 55.803 -0.200 0.000 0.844 178 Q CB -0.705 27.903 28.738 -0.216 0.000 0.898 178 Q HN 0.651 nan 8.270 nan 0.000 0.426 179 A N 1.074 123.826 122.820 -0.114 0.000 1.933 179 A HA -0.159 4.161 4.320 0.000 0.000 0.218 179 A C 2.090 179.583 177.584 -0.151 0.000 1.175 179 A CA 1.523 53.492 52.037 -0.114 0.000 0.628 179 A CB -0.564 18.377 19.000 -0.100 0.000 0.814 179 A HN 0.363 nan 8.150 nan 0.000 0.444 180 M N -0.422 119.095 119.600 -0.138 0.000 2.086 180 M HA -0.194 4.286 4.480 0.000 0.000 0.261 180 M C 1.990 178.242 176.300 -0.079 0.000 1.067 180 M CA 2.112 57.336 55.300 -0.127 0.000 1.116 180 M CB -0.358 32.197 32.600 -0.074 0.000 1.348 180 M HN 0.387 nan 8.290 nan 0.000 0.407 181 K N 0.149 120.502 120.400 -0.078 0.000 2.057 181 K HA -0.103 4.217 4.320 0.000 0.000 0.207 181 K C 1.920 178.493 176.600 -0.044 0.000 1.049 181 K CA 1.569 57.822 56.287 -0.055 0.000 0.931 181 K CB -0.339 32.116 32.500 -0.075 0.000 0.714 181 K HN 0.466 nan 8.250 nan 0.000 0.440 182 A N 1.105 123.887 122.820 -0.064 0.000 2.070 182 A HA -0.131 4.189 4.320 0.000 0.000 0.220 182 A C 1.850 179.407 177.584 -0.046 0.000 1.159 182 A CA 1.200 53.206 52.037 -0.053 0.000 0.656 182 A CB -0.205 18.758 19.000 -0.062 0.000 0.800 182 A HN 0.188 nan 8.150 nan 0.000 0.453 183 R N -1.993 118.467 120.500 -0.068 0.000 2.265 183 R HA 0.185 4.525 4.340 0.000 0.000 0.194 183 R C 1.116 177.499 176.300 0.137 0.000 0.931 183 R CA 0.570 56.644 56.100 -0.044 0.000 1.032 183 R CB 0.117 30.206 30.300 -0.352 0.000 0.980 183 R HN 0.655 nan 8.270 nan 0.000 0.497 184 G N 1.189 110.055 108.800 0.110 0.000 2.198 184 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 184 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 184 G C -0.152 174.883 174.900 0.224 0.000 1.042 184 G CA 0.116 45.292 45.100 0.127 0.000 0.791 184 G HN 0.346 nan 8.290 nan 0.000 0.502 185 Y N -0.536 119.744 120.300 -0.034 0.000 2.295 185 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 185 Y C 1.634 177.507 175.900 -0.045 0.000 1.311 185 Y CA -0.484 57.597 58.100 -0.032 0.000 1.430 185 Y CB 0.732 39.173 38.460 -0.032 0.000 1.339 185 Y HN 0.107 nan 8.280 nan 0.000 0.552 186 D N 0.612 121.033 120.400 0.034 0.000 2.262 186 D HA 0.126 4.766 4.640 0.000 0.000 0.212 186 D C -0.421 175.840 176.300 -0.066 0.000 0.964 186 D CA 1.122 55.105 54.000 -0.027 0.000 0.875 186 D CB 0.595 41.362 40.800 -0.054 0.000 0.996 186 D HN 0.260 nan 8.370 nan 0.000 0.497 187 L N 0.817 122.010 121.223 -0.049 0.000 2.482 187 L HA 0.371 4.711 4.340 0.000 0.000 0.263 187 L C -1.467 175.324 176.870 -0.131 0.000 0.957 187 L CA -0.863 53.856 54.840 -0.201 0.000 0.836 187 L CB 3.053 44.934 42.059 -0.298 0.000 1.324 187 L HN -0.172 nan 8.230 nan 0.000 0.406 188 L N 2.640 123.703 121.223 -0.267 0.000 2.349 188 L HA 0.618 4.958 4.340 0.000 0.000 0.278 188 L C -1.462 175.236 176.870 -0.287 0.000 0.996 188 L CA 0.162 54.930 54.840 -0.120 0.000 0.825 188 L CB 1.280 43.296 42.059 -0.073 0.000 1.243 188 L HN 0.243 nan 8.230 nan 0.000 0.412 189 F N 4.905 124.925 119.950 0.118 0.000 2.404 189 F HA 0.510 5.038 4.527 0.000 0.000 0.354 189 F C 0.075 175.883 175.800 0.013 0.000 1.122 189 F CA -0.671 57.347 58.000 0.030 0.000 1.080 189 F CB 1.655 40.678 39.000 0.038 0.000 1.131 189 F HN 0.111 nan 8.300 nan 0.000 0.471 190 V N 3.279 123.244 119.914 0.085 0.000 2.333 190 V HA 0.156 4.276 4.120 0.000 0.000 0.274 190 V C -0.124 175.995 176.094 0.042 0.000 1.028 190 V CA -0.699 61.634 62.300 0.055 0.000 0.851 190 V CB 1.027 32.858 31.823 0.012 0.000 1.000 190 V HN 0.577 nan 8.190 nan 0.000 0.456 191 D N 3.691 124.111 120.400 0.033 0.000 2.339 191 D HA 0.469 5.110 4.640 0.000 0.000 0.245 191 D C 0.267 176.588 176.300 0.034 0.000 1.115 191 D CA 0.207 54.213 54.000 0.010 0.000 0.917 191 D CB 1.600 42.394 40.800 -0.010 0.000 1.192 191 D HN 0.723 nan 8.370 nan 0.000 0.428 192 T N -0.952 113.623 114.554 0.035 0.000 2.906 192 T HA 0.753 5.103 4.350 0.000 0.000 0.295 192 T C -0.212 174.527 174.700 0.064 0.000 1.075 192 T CA -0.970 61.162 62.100 0.054 0.000 1.005 192 T CB 1.330 70.235 68.868 0.063 0.000 1.136 192 T HN 0.407 nan 8.240 nan 0.000 0.498 193 A N 1.118 123.985 122.820 0.078 0.000 2.498 193 A HA 0.601 4.921 4.320 0.000 0.000 0.239 193 A C 1.088 178.720 177.584 0.080 0.000 1.068 193 A CA -0.015 52.080 52.037 0.096 0.000 0.766 193 A CB -0.732 18.331 19.000 0.105 0.000 1.003 193 A HN 1.412 nan 8.150 nan 0.000 0.497 194 G N 0.933 109.788 108.800 0.091 0.000 2.484 194 G HA2 0.458 4.418 3.960 0.000 0.000 0.235 194 G HA3 0.458 4.418 3.960 0.000 0.000 0.235 194 G C 0.162 175.108 174.900 0.076 0.000 1.282 194 G CA -0.076 45.079 45.100 0.092 0.000 0.857 194 G HN 1.181 nan 8.290 nan 0.000 0.571 195 R N 1.526 122.100 120.500 0.124 0.000 2.594 195 R HA 0.364 4.704 4.340 0.000 0.000 0.265 195 R C -1.383 174.993 176.300 0.128 0.000 1.070 195 R CA -1.047 55.092 56.100 0.064 0.000 0.909 195 R CB 0.968 31.276 30.300 0.013 0.000 1.243 195 R HN 0.371 nan 8.270 nan 0.000 0.455 196 L N 3.945 125.178 121.223 0.018 0.000 2.397 196 L HA 0.177 4.517 4.340 0.000 0.000 0.271 196 L C 1.900 178.689 176.870 -0.136 0.000 1.148 196 L CA -0.703 54.133 54.840 -0.006 0.000 0.825 196 L CB 0.900 42.890 42.059 -0.114 0.000 1.117 196 L HN 0.827 nan 8.230 nan 0.000 0.456 197 H N 0.436 119.433 119.070 -0.121 0.000 2.518 197 H HA -0.095 4.461 4.556 0.000 0.000 0.289 197 H C 1.376 176.529 175.328 -0.292 0.000 1.051 197 H CA 1.389 57.250 56.048 -0.311 0.000 1.280 197 H CB -0.678 28.964 29.762 -0.199 0.000 1.380 197 H HN 0.735 nan 8.280 nan 0.000 0.566 198 T N -1.326 112.833 114.554 -0.659 0.000 3.148 198 T HA 0.090 4.440 4.350 0.000 0.000 0.253 198 T C 0.764 175.043 174.700 -0.703 0.000 1.134 198 T CA -0.208 61.537 62.100 -0.592 0.000 1.051 198 T CB 0.029 68.608 68.868 -0.481 0.000 0.959 198 T HN 0.230 nan 8.240 nan 0.000 0.525 199 K N 1.578 121.670 120.400 -0.513 0.000 2.244 199 K HA 0.301 4.621 4.320 0.000 0.000 0.263 199 K C 0.094 176.490 176.600 -0.340 0.000 1.103 199 K CA -0.321 55.732 56.287 -0.390 0.000 0.966 199 K CB 0.384 32.747 32.500 -0.229 0.000 1.429 199 K HN 0.420 nan 8.250 nan 0.000 0.434 200 H N 0.465 119.475 119.070 -0.100 0.000 2.387 200 H HA -0.165 4.392 4.556 0.000 0.000 0.299 200 H C 1.790 177.069 175.328 -0.082 0.000 1.099 200 H CA 1.585 57.579 56.048 -0.090 0.000 1.315 200 H CB 0.089 29.809 29.762 -0.069 0.000 1.380 200 H HN 0.567 nan 8.280 nan 0.000 0.513 201 N N 0.343 119.061 118.700 0.031 0.000 2.166 201 N HA -0.121 4.619 4.740 0.000 0.000 0.186 201 N C 1.501 176.979 175.510 -0.053 0.000 1.019 201 N CA 0.573 53.616 53.050 -0.011 0.000 0.856 201 N CB 0.070 38.547 38.487 -0.017 0.000 0.993 201 N HN 0.253 nan 8.380 nan 0.000 0.426 202 L N 0.436 121.602 121.223 -0.095 0.000 2.141 202 L HA -0.102 4.238 4.340 0.000 0.000 0.209 202 L C 2.319 179.131 176.870 -0.097 0.000 1.094 202 L CA 0.558 55.326 54.840 -0.119 0.000 0.763 202 L CB -0.248 41.716 42.059 -0.159 0.000 0.908 202 L HN 0.304 nan 8.230 nan 0.000 0.437 203 M N -0.696 118.834 119.600 -0.116 0.000 2.229 203 M HA -0.175 4.305 4.480 0.000 0.000 0.264 203 M C 2.108 178.373 176.300 -0.058 0.000 1.063 203 M CA 1.370 56.598 55.300 -0.120 0.000 1.114 203 M CB -0.943 31.555 32.600 -0.170 0.000 1.387 203 M HN 0.134 nan 8.290 nan 0.000 0.420 204 E N 1.046 121.223 120.200 -0.039 0.000 2.072 204 E HA -0.142 4.208 4.350 0.000 0.000 0.191 204 E C 1.787 178.376 176.600 -0.018 0.000 0.985 204 E CA 1.380 57.767 56.400 -0.022 0.000 0.801 204 E CB -0.031 29.661 29.700 -0.014 0.000 0.750 204 E HN 0.510 nan 8.360 nan 0.000 0.452 205 E N -0.212 119.972 120.200 -0.026 0.000 2.085 205 E HA -0.213 4.137 4.350 0.000 0.000 0.194 205 E C 2.051 178.650 176.600 -0.002 0.000 0.994 205 E CA 1.084 57.473 56.400 -0.019 0.000 0.801 205 E CB -0.232 29.445 29.700 -0.039 0.000 0.743 205 E HN 0.193 nan 8.360 nan 0.000 0.453 206 L N 1.780 123.004 121.223 0.003 0.000 2.079 206 L HA -0.206 4.134 4.340 0.000 0.000 0.210 206 L C 1.939 178.827 176.870 0.030 0.000 1.081 206 L CA 1.799 56.659 54.840 0.033 0.000 0.752 206 L CB -0.192 41.904 42.059 0.063 0.000 0.896 206 L HN -0.047 nan 8.230 nan 0.000 0.433 207 K N -0.648 119.761 120.400 0.014 0.000 2.063 207 K HA -0.206 4.115 4.320 0.000 0.000 0.208 207 K C 2.064 178.671 176.600 0.012 0.000 1.048 207 K CA 1.685 57.979 56.287 0.011 0.000 0.928 207 K CB -0.175 32.324 32.500 -0.001 0.000 0.713 207 K HN 0.357 nan 8.250 nan 0.000 0.442 208 K N 0.606 121.012 120.400 0.009 0.000 2.097 208 K HA -0.083 4.237 4.320 0.000 0.000 0.205 208 K C 2.097 178.711 176.600 0.022 0.000 1.050 208 K CA 1.015 57.308 56.287 0.011 0.000 0.938 208 K CB -0.103 32.400 32.500 0.006 0.000 0.718 208 K HN -0.069 nan 8.250 nan 0.000 0.442 209 V N 2.040 121.970 119.914 0.027 0.000 2.287 209 V HA -0.291 3.829 4.120 0.000 0.000 0.248 209 V C 2.386 178.501 176.094 0.035 0.000 1.053 209 V CA 1.783 64.105 62.300 0.037 0.000 1.027 209 V CB -0.411 31.436 31.823 0.039 0.000 0.646 209 V HN 0.335 nan 8.190 nan 0.000 0.447 210 K N -0.074 120.343 120.400 0.028 0.000 2.026 210 K HA -0.195 4.125 4.320 0.000 0.000 0.208 210 K C 2.411 179.025 176.600 0.022 0.000 1.048 210 K CA 1.548 57.847 56.287 0.020 0.000 0.929 210 K CB -0.137 32.374 32.500 0.019 0.000 0.713 210 K HN 0.344 nan 8.250 nan 0.000 0.439 211 R N -0.183 120.331 120.500 0.024 0.000 2.096 211 R HA -0.099 4.241 4.340 0.000 0.000 0.235 211 R C 2.341 178.671 176.300 0.050 0.000 1.127 211 R CA 1.154 57.270 56.100 0.026 0.000 0.968 211 R CB -0.274 30.035 30.300 0.016 0.000 0.861 211 R HN 0.250 nan 8.270 nan 0.000 0.440 212 A N 1.203 124.062 122.820 0.064 0.000 1.898 212 A HA -0.125 4.195 4.320 0.000 0.000 0.216 212 A C 2.117 179.811 177.584 0.182 0.000 1.181 212 A CA 1.097 53.210 52.037 0.128 0.000 0.620 212 A CB -0.406 18.664 19.000 0.117 0.000 0.819 212 A HN 0.167 nan 8.150 nan 0.000 0.442 213 I N -0.186 120.437 120.570 0.088 0.000 2.179 213 I HA -0.299 3.871 4.170 0.000 0.000 0.242 213 I C 2.937 179.067 176.117 0.021 0.000 1.088 213 I CA 1.174 62.493 61.300 0.032 0.000 1.357 213 I CB -0.312 37.684 38.000 -0.007 0.000 1.051 213 I HN 0.356 nan 8.210 nan 0.000 0.409 214 A N 0.335 123.173 122.820 0.030 0.000 1.969 214 A HA -0.229 4.091 4.320 0.000 0.000 0.218 214 A C 2.381 179.994 177.584 0.049 0.000 1.169 214 A CA 1.472 53.522 52.037 0.022 0.000 0.635 214 A CB -0.487 18.522 19.000 0.016 0.000 0.810 214 A HN 0.335 nan 8.150 nan 0.000 0.445 215 K N -0.295 120.166 120.400 0.103 0.000 2.209 215 K HA -0.065 4.255 4.320 0.000 0.000 0.204 215 K C 1.881 178.611 176.600 0.216 0.000 1.048 215 K CA 1.145 57.531 56.287 0.163 0.000 0.940 215 K CB -0.201 32.412 32.500 0.188 0.000 0.729 215 K HN 0.414 nan 8.250 nan 0.000 0.451 216 A N 0.083 122.965 122.820 0.104 0.000 1.956 216 A HA -0.003 4.317 4.320 0.000 0.000 0.212 216 A C 0.423 177.937 177.584 -0.117 0.000 1.188 216 A CA 0.641 52.576 52.037 -0.170 0.000 0.675 216 A CB 0.322 18.986 19.000 -0.561 0.000 0.845 216 A HN 0.298 nan 8.150 nan 0.000 0.455 217 D N -1.666 118.692 120.400 -0.069 0.000 2.386 217 D HA 0.318 4.958 4.640 0.000 0.000 0.247 217 D C -2.428 173.853 176.300 -0.032 0.000 1.336 217 D CA -1.535 52.431 54.000 -0.057 0.000 0.976 217 D CB 1.577 42.330 40.800 -0.078 0.000 1.257 217 D HN -0.160 nan 8.370 nan 0.000 0.570 218 P HA -0.160 nan 4.420 nan 0.000 0.218 218 P C 0.892 178.183 177.300 -0.014 0.000 1.150 218 P CA 1.074 64.169 63.100 -0.007 0.000 0.841 218 P CB 0.487 32.185 31.700 -0.004 0.000 0.784 219 E N -1.124 119.062 120.200 -0.023 0.000 2.478 219 E HA 0.024 4.374 4.350 0.000 0.000 0.194 219 E C 0.426 177.004 176.600 -0.036 0.000 1.045 219 E CA 0.596 56.980 56.400 -0.026 0.000 0.868 219 E CB 0.096 29.780 29.700 -0.027 0.000 0.885 219 E HN 0.398 nan 8.360 nan 0.000 0.505 220 E N 1.140 121.314 120.200 -0.044 0.000 2.222 220 E HA 0.310 4.661 4.350 0.000 0.000 0.272 220 E C -2.367 174.202 176.600 -0.051 0.000 0.982 220 E CA -2.435 53.927 56.400 -0.063 0.000 0.842 220 E CB 1.383 31.035 29.700 -0.081 0.000 1.144 220 E HN -0.086 nan 8.360 nan 0.000 0.397 221 P HA 0.233 nan 4.420 nan 0.000 0.287 221 P C 0.143 177.382 177.300 -0.100 0.000 1.281 221 P CA -0.382 62.653 63.100 -0.107 0.000 0.781 221 P CB 0.961 32.588 31.700 -0.123 0.000 0.903 222 K N 1.288 121.618 120.400 -0.117 0.000 2.504 222 K HA 0.038 4.358 4.320 0.000 0.000 0.195 222 K C 0.350 176.893 176.600 -0.096 0.000 1.036 222 K CA 0.820 57.057 56.287 -0.084 0.000 0.984 222 K CB 0.398 32.854 32.500 -0.073 0.000 0.788 222 K HN 0.546 nan 8.250 nan 0.000 0.488 223 E N 0.671 120.748 120.200 -0.205 0.000 2.256 223 E HA 0.286 4.636 4.350 0.000 0.000 0.268 223 E C -1.077 175.332 176.600 -0.319 0.000 0.877 223 E CA -0.682 55.535 56.400 -0.305 0.000 0.757 223 E CB 2.700 31.964 29.700 -0.727 0.000 1.183 223 E HN -0.283 nan 8.360 nan 0.000 0.418 224 V N 2.938 122.782 119.914 -0.118 0.000 2.409 224 V HA 0.345 4.465 4.120 0.000 0.000 0.290 224 V C -1.123 175.111 176.094 0.234 0.000 1.017 224 V CA -0.845 61.452 62.300 -0.006 0.000 0.841 224 V CB 1.133 32.997 31.823 0.067 0.000 1.003 224 V HN 0.525 nan 8.190 nan 0.000 0.426 225 W N 5.119 126.431 121.300 0.020 0.000 2.417 225 W HA 0.638 5.298 4.660 0.000 0.000 0.315 225 W C -0.419 176.063 176.519 -0.063 0.000 1.045 225 W CA -1.633 55.711 57.345 -0.002 0.000 1.221 225 W CB 1.715 31.201 29.460 0.044 0.000 1.309 225 W HN 0.425 nan 8.180 nan 0.000 0.453 226 L N 4.283 125.565 121.223 0.099 0.000 2.305 226 L HA 0.546 4.886 4.340 0.000 0.000 0.281 226 L C -0.558 176.247 176.870 -0.109 0.000 1.085 226 L CA -0.271 54.510 54.840 -0.099 0.000 0.813 226 L CB 0.947 42.917 42.059 -0.149 0.000 1.157 226 L HN 0.104 nan 8.230 nan 0.000 0.436 227 V N 6.596 126.416 119.914 -0.157 0.000 2.407 227 V HA 0.440 4.560 4.120 0.000 0.000 0.278 227 V C -0.146 175.859 176.094 -0.147 0.000 1.037 227 V CA -0.459 61.766 62.300 -0.125 0.000 0.900 227 V CB 1.335 33.102 31.823 -0.094 0.000 0.983 227 V HN 0.677 nan 8.190 nan 0.000 0.459 228 L N 3.837 124.990 121.223 -0.117 0.000 2.386 228 L HA 0.603 4.943 4.340 0.000 0.000 0.271 228 L C -0.452 176.382 176.870 -0.060 0.000 0.993 228 L CA -0.240 54.544 54.840 -0.094 0.000 0.819 228 L CB 2.051 44.049 42.059 -0.103 0.000 1.294 228 L HN 0.643 nan 8.230 nan 0.000 0.414 229 D N 3.098 123.477 120.400 -0.035 0.000 2.295 229 D HA 0.262 4.902 4.640 0.000 0.000 0.248 229 D C 0.851 177.152 176.300 0.002 0.000 1.154 229 D CA 0.295 54.287 54.000 -0.013 0.000 0.857 229 D CB 2.151 42.950 40.800 -0.001 0.000 1.117 229 D HN 0.699 nan 8.370 nan 0.000 0.468 230 A N 3.689 126.518 122.820 0.016 0.000 2.032 230 A HA -0.167 4.153 4.320 0.000 0.000 0.221 230 A C 2.121 179.727 177.584 0.036 0.000 1.165 230 A CA 1.279 53.340 52.037 0.041 0.000 0.645 230 A CB -0.401 18.639 19.000 0.065 0.000 0.807 230 A HN 0.506 nan 8.150 nan 0.000 0.453 231 V N 0.355 120.284 119.914 0.026 0.000 2.970 231 V HA -0.063 4.057 4.120 0.000 0.000 0.260 231 V C 0.979 177.087 176.094 0.022 0.000 1.100 231 V CA 1.539 63.853 62.300 0.023 0.000 1.122 231 V CB -0.866 30.969 31.823 0.020 0.000 0.721 231 V HN 0.552 nan 8.190 nan 0.000 0.483 232 T N 1.032 115.598 114.554 0.020 0.000 2.928 232 T HA 0.362 4.712 4.350 0.000 0.000 0.305 232 T C 0.681 175.393 174.700 0.020 0.000 1.035 232 T CA 0.374 62.485 62.100 0.019 0.000 1.145 232 T CB 1.123 69.998 68.868 0.012 0.000 0.963 232 T HN 0.545 nan 8.240 nan 0.000 0.545 233 G N 1.296 110.109 108.800 0.021 0.000 2.735 233 G HA2 0.081 4.041 3.960 0.000 0.000 0.192 233 G HA3 0.081 4.041 3.960 0.000 0.000 0.192 233 G C 0.880 175.790 174.900 0.016 0.000 1.547 233 G CA -0.321 44.791 45.100 0.020 0.000 1.080 233 G HN 0.565 nan 8.290 nan 0.000 0.569 234 Q N 0.112 119.923 119.800 0.017 0.000 2.369 234 Q HA -0.053 4.287 4.340 0.000 0.000 0.206 234 Q C 2.068 178.074 176.000 0.010 0.000 0.963 234 Q CA 0.303 56.114 55.803 0.013 0.000 0.894 234 Q CB -0.452 28.295 28.738 0.016 0.000 0.965 234 Q HN 0.657 nan 8.270 nan 0.000 0.475 235 N N 0.492 119.203 118.700 0.019 0.000 2.364 235 N HA -0.133 4.607 4.740 0.000 0.000 0.183 235 N C 1.694 177.182 175.510 -0.037 0.000 1.022 235 N CA 0.926 53.988 53.050 0.019 0.000 0.883 235 N CB 0.054 38.580 38.487 0.065 0.000 0.965 235 N HN 0.277 nan 8.380 nan 0.000 0.438 236 G N 1.393 110.177 108.800 -0.027 0.000 2.450 236 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 236 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 236 G C 1.482 176.343 174.900 -0.064 0.000 1.130 236 G CA 0.408 45.479 45.100 -0.048 0.000 0.760 236 G HN 0.297 nan 8.290 nan 0.000 0.557 237 L N 0.553 121.747 121.223 -0.048 0.000 2.027 237 L HA 0.068 4.408 4.340 0.000 0.000 0.206 237 L C 2.594 179.431 176.870 -0.056 0.000 1.074 237 L CA 2.445 57.260 54.840 -0.042 0.000 0.745 237 L CB -0.520 41.527 42.059 -0.021 0.000 0.898 237 L HN 0.265 nan 8.230 nan 0.000 0.433 238 E N -0.648 119.503 120.200 -0.082 0.000 2.110 238 E HA -0.235 4.115 4.350 0.000 0.000 0.193 238 E C 2.145 178.565 176.600 -0.301 0.000 0.988 238 E CA 1.446 57.774 56.400 -0.120 0.000 0.804 238 E CB -0.153 29.522 29.700 -0.042 0.000 0.745 238 E HN 0.640 nan 8.360 nan 0.000 0.458 239 Q N -0.210 119.315 119.800 -0.459 0.000 2.030 239 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 239 Q C 2.277 178.336 176.000 0.099 0.000 0.986 239 Q CA 1.781 57.402 55.803 -0.302 0.000 0.843 239 Q CB -0.369 28.290 28.738 -0.131 0.000 0.904 239 Q HN 0.395 nan 8.270 nan 0.000 0.420 240 A N 1.399 124.238 122.820 0.031 0.000 1.883 240 A HA -0.240 4.080 4.320 0.000 0.000 0.217 240 A C 1.961 179.617 177.584 0.120 0.000 1.186 240 A CA 1.712 53.791 52.037 0.070 0.000 0.624 240 A CB -0.397 18.590 19.000 -0.022 0.000 0.822 240 A HN 0.206 nan 8.150 nan 0.000 0.444 241 K N -0.457 119.983 120.400 0.067 0.000 2.032 241 K HA -0.151 4.169 4.320 0.000 0.000 0.209 241 K C 2.096 178.762 176.600 0.110 0.000 1.048 241 K CA 1.535 57.878 56.287 0.092 0.000 0.927 241 K CB -0.125 32.404 32.500 0.049 0.000 0.712 241 K HN 0.204 nan 8.250 nan 0.000 0.441 242 K N 0.291 120.731 120.400 0.066 0.000 2.057 242 K HA -0.063 4.257 4.320 0.000 0.000 0.206 242 K C 2.103 178.688 176.600 -0.026 0.000 1.050 242 K CA 1.347 57.639 56.287 0.009 0.000 0.935 242 K CB -0.398 32.092 32.500 -0.016 0.000 0.715 242 K HN 0.086 nan 8.250 nan 0.000 0.439 243 F N 0.469 120.453 119.950 0.057 0.000 2.134 243 F HA -0.187 4.340 4.527 0.000 0.000 0.299 243 F C 2.622 178.480 175.800 0.097 0.000 1.097 243 F CA 1.563 59.603 58.000 0.065 0.000 1.264 243 F CB -0.600 38.433 39.000 0.054 0.000 1.001 243 F HN 0.239 nan 8.300 nan 0.000 0.479 244 H N 0.273 119.449 119.070 0.176 0.000 2.321 244 H HA -0.183 4.373 4.556 0.000 0.000 0.300 244 H C 2.233 177.600 175.328 0.065 0.000 1.087 244 H CA 2.156 58.266 56.048 0.102 0.000 1.319 244 H CB -0.394 29.408 29.762 0.067 0.000 1.379 244 H HN 0.393 nan 8.280 nan 0.000 0.501 245 E N -0.304 119.894 120.200 -0.002 0.000 2.085 245 E HA -0.206 4.144 4.350 0.000 0.000 0.194 245 E C 2.198 178.758 176.600 -0.066 0.000 0.994 245 E CA 1.147 57.503 56.400 -0.073 0.000 0.801 245 E CB -0.244 29.447 29.700 -0.015 0.000 0.743 245 E HN 0.556 nan 8.360 nan 0.000 0.453 246 A N 0.434 123.236 122.820 -0.031 0.000 1.872 246 A HA -0.078 4.242 4.320 0.000 0.000 0.214 246 A C 2.127 179.708 177.584 -0.005 0.000 1.187 246 A CA 1.851 53.871 52.037 -0.028 0.000 0.614 246 A CB -0.092 18.874 19.000 -0.056 0.000 0.826 246 A HN 0.375 nan 8.150 nan 0.000 0.442 247 V N -5.224 114.711 119.914 0.035 0.000 3.398 247 V HA 0.574 4.694 4.120 0.000 0.000 0.298 247 V C 0.872 176.994 176.094 0.046 0.000 1.496 247 V CA 0.169 62.500 62.300 0.052 0.000 1.044 247 V CB -0.728 31.157 31.823 0.103 0.000 0.880 247 V HN 1.695 nan 8.190 nan 0.000 0.443 248 G N 2.101 110.907 108.800 0.011 0.000 2.694 248 G HA2 -0.177 3.783 3.960 0.000 0.000 0.247 248 G HA3 -0.177 3.783 3.960 0.000 0.000 0.247 248 G C -0.505 174.527 174.900 0.220 0.000 0.989 248 G CA 0.104 45.215 45.100 0.019 0.000 1.252 248 G HN 0.591 nan 8.290 nan 0.000 0.483 249 L N 1.446 122.956 121.223 0.478 0.000 2.380 249 L HA 0.443 4.783 4.340 0.000 0.000 0.273 249 L C 1.862 178.870 176.870 0.231 0.000 1.138 249 L CA 0.300 55.323 54.840 0.306 0.000 0.832 249 L CB 1.010 43.198 42.059 0.215 0.000 1.124 249 L HN 0.725 nan 8.230 nan 0.000 0.454 250 T N -2.021 112.676 114.554 0.238 0.000 3.054 250 T HA 0.403 4.753 4.350 0.000 0.000 0.255 250 T C 0.485 175.317 174.700 0.220 0.000 1.035 250 T CA 0.137 62.373 62.100 0.226 0.000 0.941 250 T CB 0.558 69.573 68.868 0.245 0.000 1.026 250 T HN 0.767 nan 8.240 nan 0.000 0.533 251 G N 0.088 109.005 108.800 0.195 0.000 2.547 251 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 251 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 251 G C -2.130 172.664 174.900 -0.177 0.000 1.471 251 G CA -0.580 44.443 45.100 -0.128 0.000 0.798 251 G HN 0.263 nan 8.290 nan 0.000 0.504 252 V N 0.614 120.330 119.914 -0.329 0.000 2.735 252 V HA 0.621 4.741 4.120 0.000 0.000 0.310 252 V C -0.340 175.550 176.094 -0.339 0.000 1.061 252 V CA -0.683 61.449 62.300 -0.279 0.000 0.913 252 V CB 1.874 33.529 31.823 -0.279 0.000 1.005 252 V HN 0.675 nan 8.190 nan 0.000 0.428 253 I N 3.778 124.214 120.570 -0.222 0.000 2.389 253 I HA 0.455 4.625 4.170 0.000 0.000 0.288 253 I C -0.549 175.482 176.117 -0.143 0.000 0.999 253 I CA -0.839 60.361 61.300 -0.167 0.000 1.129 253 I CB 1.987 39.939 38.000 -0.080 0.000 1.288 253 I HN 0.375 nan 8.210 nan 0.000 0.444 254 V N 6.964 126.793 119.914 -0.141 0.000 2.407 254 V HA 0.504 4.624 4.120 0.000 0.000 0.278 254 V C 0.355 176.426 176.094 -0.037 0.000 1.037 254 V CA 0.072 62.316 62.300 -0.094 0.000 0.900 254 V CB 1.755 33.516 31.823 -0.104 0.000 0.983 254 V HN 0.921 nan 8.190 nan 0.000 0.459 255 T N 2.825 117.360 114.554 -0.031 0.000 2.937 255 T HA 0.529 4.879 4.350 0.000 0.000 0.283 255 T C 0.158 174.860 174.700 0.004 0.000 1.012 255 T CA -0.491 61.596 62.100 -0.020 0.000 0.997 255 T CB 1.248 70.093 68.868 -0.038 0.000 1.136 255 T HN 0.808 nan 8.240 nan 0.000 0.551 256 K N -0.585 119.819 120.400 0.006 0.000 3.069 256 K HA -0.147 4.173 4.320 0.000 0.000 0.267 256 K C 0.415 177.034 176.600 0.031 0.000 1.082 256 K CA 0.308 56.605 56.287 0.017 0.000 0.782 256 K CB -1.748 30.761 32.500 0.015 0.000 1.230 256 K HN 0.385 nan 8.250 nan 0.000 0.488 257 L N 1.584 122.833 121.223 0.044 0.000 2.552 257 L HA -0.041 4.299 4.340 0.000 0.000 0.227 257 L C 1.782 178.681 176.870 0.047 0.000 1.146 257 L CA 1.595 56.476 54.840 0.068 0.000 0.858 257 L CB -0.054 42.074 42.059 0.115 0.000 0.969 257 L HN 0.289 nan 8.230 nan 0.000 0.451 258 D N -1.751 118.669 120.400 0.033 0.000 2.371 258 D HA -0.023 4.617 4.640 0.000 0.000 0.221 258 D C 1.136 177.447 176.300 0.018 0.000 0.986 258 D CA 0.574 54.589 54.000 0.024 0.000 0.899 258 D CB -0.218 40.595 40.800 0.021 0.000 0.902 258 D HN 0.276 nan 8.370 nan 0.000 0.530 259 G N 0.604 109.416 108.800 0.020 0.000 2.535 259 G HA2 0.254 4.215 3.960 0.000 0.000 0.282 259 G HA3 0.254 4.215 3.960 0.000 0.000 0.282 259 G C 1.140 176.045 174.900 0.010 0.000 1.350 259 G CA 0.383 45.492 45.100 0.015 0.000 1.039 259 G HN 0.161 nan 8.290 nan 0.000 0.509 260 T N -2.403 112.155 114.554 0.006 0.000 3.055 260 T HA 0.347 4.697 4.350 0.000 0.000 0.265 260 T C 1.268 175.965 174.700 -0.004 0.000 1.111 260 T CA 0.717 62.816 62.100 -0.002 0.000 1.118 260 T CB -0.158 68.709 68.868 -0.002 0.000 0.909 260 T HN 0.817 nan 8.240 nan 0.000 0.501 261 A N 1.669 124.492 122.820 0.006 0.000 2.445 261 A HA 0.410 4.730 4.320 0.000 0.000 0.242 261 A C 1.293 178.880 177.584 0.006 0.000 1.075 261 A CA -0.512 51.531 52.037 0.009 0.000 0.777 261 A CB 0.426 19.440 19.000 0.022 0.000 1.013 261 A HN 0.181 nan 8.150 nan 0.000 0.493 262 K N 1.215 121.611 120.400 -0.006 0.000 2.356 262 K HA 0.138 4.459 4.320 0.000 0.000 0.195 262 K C 1.170 177.802 176.600 0.053 0.000 1.037 262 K CA 0.869 57.123 56.287 -0.054 0.000 1.014 262 K CB 0.049 32.477 32.500 -0.120 0.000 0.815 262 K HN 1.636 nan 8.250 nan 0.000 0.507 263 G N 1.281 110.157 108.800 0.127 0.000 2.198 263 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 263 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 263 G C 0.932 176.011 174.900 0.298 0.000 1.042 263 G CA 0.396 45.631 45.100 0.224 0.000 0.791 263 G HN 0.402 nan 8.290 nan 0.000 0.502 264 G N -0.848 108.059 108.800 0.178 0.000 2.470 264 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 264 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 264 G C 1.673 176.643 174.900 0.118 0.000 1.121 264 G CA 1.540 46.738 45.100 0.163 0.000 0.766 264 G HN 1.148 nan 8.290 nan 0.000 0.553 265 V N 0.689 120.647 119.914 0.073 0.000 2.867 265 V HA -0.020 4.100 4.120 0.000 0.000 0.260 265 V C 2.701 178.795 176.094 0.000 0.000 1.099 265 V CA 0.961 63.279 62.300 0.028 0.000 1.122 265 V CB -0.244 31.584 31.823 0.010 0.000 0.708 265 V HN 0.449 nan 8.190 nan 0.000 0.490 266 L N -0.801 120.422 121.223 -0.001 0.000 2.129 266 L HA -0.231 4.110 4.340 0.000 0.000 0.212 266 L C 2.252 179.083 176.870 -0.065 0.000 1.087 266 L CA 1.845 56.629 54.840 -0.094 0.000 0.757 266 L CB -0.478 41.453 42.059 -0.214 0.000 0.896 266 L HN 0.324 nan 8.230 nan 0.000 0.434 267 I N 0.023 120.604 120.570 0.019 0.000 2.113 267 I HA -0.203 3.967 4.170 0.000 0.000 0.238 267 I C -0.277 175.838 176.117 -0.003 0.000 1.070 267 I CA 1.543 62.859 61.300 0.028 0.000 1.332 267 I CB -1.452 36.594 38.000 0.077 0.000 1.044 267 I HN 0.204 nan 8.210 nan 0.000 0.402 268 P HA -0.113 nan 4.420 nan 0.000 0.221 268 P C 1.866 179.147 177.300 -0.031 0.000 1.150 268 P CA 1.556 64.649 63.100 -0.011 0.000 0.800 268 P CB -0.033 31.665 31.700 -0.003 0.000 0.787 269 I N -0.448 120.092 120.570 -0.050 0.000 2.142 269 I HA -0.190 3.980 4.170 0.000 0.000 0.240 269 I C 2.509 178.568 176.117 -0.097 0.000 1.078 269 I CA 1.312 62.566 61.300 -0.076 0.000 1.343 269 I CB -0.776 37.163 38.000 -0.101 0.000 1.046 269 I HN -0.198 nan 8.210 nan 0.000 0.405 270 V N 0.810 120.658 119.914 -0.110 0.000 2.358 270 V HA -0.262 3.858 4.120 0.000 0.000 0.246 270 V C 2.598 178.646 176.094 -0.076 0.000 1.047 270 V CA 1.824 64.053 62.300 -0.118 0.000 1.035 270 V CB -0.877 30.862 31.823 -0.140 0.000 0.658 270 V HN 0.420 nan 8.190 nan 0.000 0.452 271 R N 0.049 120.519 120.500 -0.050 0.000 2.096 271 R HA -0.199 4.141 4.340 0.000 0.000 0.240 271 R C 2.259 178.542 176.300 -0.028 0.000 1.139 271 R CA 2.346 58.429 56.100 -0.029 0.000 0.952 271 R CB -0.440 29.852 30.300 -0.014 0.000 0.854 271 R HN 0.537 nan 8.270 nan 0.000 0.436 272 T N 0.714 115.249 114.554 -0.033 0.000 2.851 272 T HA 0.049 4.399 4.350 0.000 0.000 0.262 272 T C 1.676 176.358 174.700 -0.030 0.000 1.043 272 T CA 0.962 63.049 62.100 -0.022 0.000 1.140 272 T CB 0.096 68.954 68.868 -0.016 0.000 0.872 272 T HN 0.178 nan 8.240 nan 0.000 0.446 273 L N -0.087 121.094 121.223 -0.070 0.000 2.515 273 L HA 0.246 4.586 4.340 0.000 0.000 0.223 273 L C 0.577 177.361 176.870 -0.144 0.000 1.079 273 L CA 0.151 54.916 54.840 -0.125 0.000 0.857 273 L CB 0.053 41.977 42.059 -0.224 0.000 1.050 273 L HN 0.125 nan 8.230 nan 0.000 0.476 274 K N -0.168 120.165 120.400 -0.111 0.000 3.230 274 K HA -0.132 4.188 4.320 0.000 0.000 0.285 274 K C -0.312 176.214 176.600 -0.123 0.000 1.196 274 K CA 0.232 56.463 56.287 -0.092 0.000 0.838 274 K CB -2.503 29.967 32.500 -0.050 0.000 1.262 274 K HN 0.154 nan 8.250 nan 0.000 0.492 275 V N 2.636 122.442 119.914 -0.180 0.000 2.461 275 V HA 0.213 4.333 4.120 0.000 0.000 0.275 275 V C -1.307 174.674 176.094 -0.188 0.000 1.047 275 V CA -1.315 60.872 62.300 -0.188 0.000 0.955 275 V CB 1.069 32.749 31.823 -0.238 0.000 0.988 275 V HN 0.053 nan 8.190 nan 0.000 0.471 276 P HA 0.278 nan 4.420 nan 0.000 0.275 276 P C -0.775 176.321 177.300 -0.339 0.000 1.228 276 P CA -0.332 62.640 63.100 -0.214 0.000 0.786 276 P CB 0.919 32.528 31.700 -0.152 0.000 0.927 277 I N 3.645 123.924 120.570 -0.485 0.000 2.352 277 I HA 0.120 4.290 4.170 0.000 0.000 0.290 277 I C 1.496 177.275 176.117 -0.564 0.000 1.036 277 I CA -0.139 60.730 61.300 -0.718 0.000 1.336 277 I CB 0.632 37.749 38.000 -1.471 0.000 1.407 277 I HN 0.331 nan 8.210 nan 0.000 0.497 278 K N 4.805 124.862 120.400 -0.570 0.000 2.121 278 K HA 0.247 4.567 4.320 0.000 0.000 0.203 278 K C 0.078 176.210 176.600 -0.781 0.000 1.041 278 K CA 1.090 56.953 56.287 -0.706 0.000 0.969 278 K CB 0.194 32.094 32.500 -0.999 0.000 0.799 278 K HN 0.359 nan 8.250 nan 0.000 0.456 279 F N -0.435 119.316 119.950 -0.331 0.000 2.629 279 F HA 0.321 4.848 4.527 0.000 0.000 0.316 279 F C -0.481 175.232 175.800 -0.145 0.000 1.081 279 F CA -1.498 56.364 58.000 -0.230 0.000 0.954 279 F CB 1.669 40.479 39.000 -0.317 0.000 1.337 279 F HN -0.272 nan 8.300 nan 0.000 0.474 280 V N -0.425 119.583 119.914 0.157 0.000 2.680 280 V HA 0.985 5.105 4.120 0.000 0.000 0.309 280 V C -0.348 175.774 176.094 0.046 0.000 1.052 280 V CA -0.777 61.580 62.300 0.095 0.000 0.908 280 V CB 1.227 33.144 31.823 0.156 0.000 1.001 280 V HN 0.951 nan 8.190 nan 0.000 0.431 281 G N 1.698 110.502 108.800 0.007 0.000 2.343 281 G HA2 0.562 4.522 3.960 0.000 0.000 0.319 281 G HA3 0.562 4.522 3.960 0.000 0.000 0.319 281 G C 0.072 174.973 174.900 0.002 0.000 1.126 281 G CA -0.010 45.074 45.100 -0.027 0.000 0.889 281 G HN 1.899 nan 8.290 nan 0.000 0.457 282 V N 0.266 120.180 119.914 -0.001 0.000 2.991 282 V HA 0.776 4.896 4.120 0.000 0.000 0.355 282 V C 0.648 176.749 176.094 0.012 0.000 1.384 282 V CA 0.230 62.539 62.300 0.015 0.000 1.171 282 V CB -0.337 31.501 31.823 0.025 0.000 1.190 282 V HN 1.397 nan 8.190 nan 0.000 0.540 283 G N 0.420 109.222 108.800 0.004 0.000 2.333 283 G HA2 0.330 4.291 3.960 0.000 0.000 0.288 283 G HA3 0.330 4.291 3.960 0.000 0.000 0.288 283 G C -0.670 174.241 174.900 0.019 0.000 1.286 283 G CA 0.009 45.119 45.100 0.017 0.000 0.865 283 G HN 0.103 nan 8.290 nan 0.000 0.506 284 E N -0.671 119.560 120.200 0.052 0.000 2.538 284 E HA 0.309 4.659 4.350 0.000 0.000 0.207 284 E C 1.062 177.770 176.600 0.180 0.000 1.002 284 E CA 0.172 56.632 56.400 0.099 0.000 0.952 284 E CB 1.327 31.096 29.700 0.115 0.000 1.031 284 E HN 0.613 nan 8.360 nan 0.000 0.476 285 G N 1.780 110.658 108.800 0.130 0.000 2.488 285 G HA2 0.203 4.163 3.960 0.000 0.000 0.318 285 G HA3 0.203 4.163 3.960 0.000 0.000 0.318 285 G C -1.785 173.155 174.900 0.066 0.000 1.188 285 G CA -1.205 44.007 45.100 0.186 0.000 0.944 285 G HN -0.187 nan 8.290 nan 0.000 0.495 286 P HA -0.033 nan 4.420 nan 0.000 0.222 286 P C 0.410 177.684 177.300 -0.044 0.000 1.147 286 P CA 0.990 64.068 63.100 -0.036 0.000 0.790 286 P CB 0.454 32.228 31.700 0.122 0.000 0.780 287 D N -0.336 120.066 120.400 0.004 0.000 2.349 287 D HA 0.007 4.647 4.640 0.000 0.000 0.214 287 D C -0.079 176.219 176.300 -0.004 0.000 1.063 287 D CA 0.370 54.373 54.000 0.005 0.000 0.847 287 D CB -0.053 40.762 40.800 0.026 0.000 0.933 287 D HN 0.127 nan 8.370 nan 0.000 0.513 288 D N 1.275 121.659 120.400 -0.026 0.000 2.994 288 D HA 0.155 4.796 4.640 0.000 0.000 0.240 288 D C -0.218 176.053 176.300 -0.049 0.000 1.195 288 D CA -0.064 53.924 54.000 -0.021 0.000 0.957 288 D CB 0.161 40.955 40.800 -0.010 0.000 1.105 288 D HN 0.082 nan 8.370 nan 0.000 0.477 289 L N 0.610 121.804 121.223 -0.048 0.000 2.436 289 L HA 0.348 4.688 4.340 0.000 0.000 0.268 289 L C -1.330 175.548 176.870 0.013 0.000 0.974 289 L CA -0.380 54.410 54.840 -0.083 0.000 0.826 289 L CB 2.068 43.973 42.059 -0.256 0.000 1.291 289 L HN -0.117 nan 8.230 nan 0.000 0.406 290 Q N 5.481 125.327 119.800 0.077 0.000 2.347 290 Q HA 0.531 4.871 4.340 0.000 0.000 0.271 290 Q C -2.510 173.596 176.000 0.176 0.000 1.064 290 Q CA -2.000 53.876 55.803 0.122 0.000 0.800 290 Q CB 2.199 30.981 28.738 0.073 0.000 1.304 290 Q HN 0.398 nan 8.270 nan 0.000 0.438 291 P HA -0.097 nan 4.420 nan 0.000 0.266 291 P C -1.004 176.255 177.300 -0.069 0.000 1.193 291 P CA 0.030 63.050 63.100 -0.133 0.000 0.770 291 P CB 0.339 31.971 31.700 -0.112 0.000 0.836 292 F N 2.837 122.621 119.950 -0.277 0.000 2.456 292 F HA 0.241 4.768 4.527 0.000 0.000 0.358 292 F C 0.258 175.970 175.800 -0.147 0.000 1.095 292 F CA -0.048 57.831 58.000 -0.203 0.000 1.216 292 F CB 0.308 39.140 39.000 -0.280 0.000 1.125 292 F HN 0.145 nan 8.300 nan 0.000 0.549 293 D N 8.547 128.392 120.400 -0.925 0.000 2.454 293 D HA 0.354 4.994 4.640 0.000 0.000 0.247 293 D C -2.119 173.659 176.300 -0.870 0.000 1.129 293 D CA -2.532 51.069 54.000 -0.664 0.000 0.877 293 D CB 1.798 42.411 40.800 -0.313 0.000 1.082 293 D HN 0.189 nan 8.370 nan 0.000 0.537 294 P HA -0.158 nan 4.420 nan 0.000 0.216 294 P C 0.806 178.035 177.300 -0.118 0.000 1.153 294 P CA 1.338 64.222 63.100 -0.360 0.000 0.858 294 P CB 0.437 32.091 31.700 -0.077 0.000 0.789 295 E N -0.577 119.551 120.200 -0.121 0.000 2.046 295 E HA -0.100 4.250 4.350 0.000 0.000 0.190 295 E C 2.173 178.741 176.600 -0.052 0.000 0.982 295 E CA 1.095 57.461 56.400 -0.057 0.000 0.800 295 E CB -0.648 29.018 29.700 -0.057 0.000 0.756 295 E HN 0.124 nan 8.360 nan 0.000 0.449 296 A N 1.363 124.132 122.820 -0.085 0.000 1.883 296 A HA -0.220 4.100 4.320 0.000 0.000 0.217 296 A C 2.041 179.607 177.584 -0.030 0.000 1.186 296 A CA 1.368 53.367 52.037 -0.064 0.000 0.624 296 A CB -0.883 18.071 19.000 -0.077 0.000 0.822 296 A HN 0.344 nan 8.150 nan 0.000 0.444 297 F N 0.707 120.550 119.950 -0.178 0.000 2.095 297 F HA -0.186 4.342 4.527 0.000 0.000 0.298 297 F C 2.222 178.007 175.800 -0.025 0.000 1.104 297 F CA 2.140 60.090 58.000 -0.084 0.000 1.232 297 F CB -0.290 38.675 39.000 -0.059 0.000 0.987 297 F HN 0.032 nan 8.300 nan 0.000 0.475 298 V N 0.146 120.088 119.914 0.047 0.000 2.358 298 V HA -0.269 3.851 4.120 0.000 0.000 0.246 298 V C 2.294 178.324 176.094 -0.108 0.000 1.047 298 V CA 2.115 64.397 62.300 -0.031 0.000 1.035 298 V CB -0.665 31.200 31.823 0.070 0.000 0.658 298 V HN 0.333 nan 8.190 nan 0.000 0.452 299 E N 0.835 120.987 120.200 -0.081 0.000 2.038 299 E HA -0.205 4.145 4.350 0.000 0.000 0.195 299 E C 2.191 178.722 176.600 -0.115 0.000 1.000 299 E CA 1.761 58.113 56.400 -0.080 0.000 0.803 299 E CB -0.549 29.116 29.700 -0.058 0.000 0.750 299 E HN 0.496 nan 8.360 nan 0.000 0.448 300 A N 0.455 123.187 122.820 -0.147 0.000 1.978 300 A HA -0.169 4.152 4.320 0.000 0.000 0.220 300 A C 2.296 179.744 177.584 -0.226 0.000 1.170 300 A CA 1.475 53.413 52.037 -0.166 0.000 0.636 300 A CB -0.792 18.113 19.000 -0.158 0.000 0.810 300 A HN 0.412 nan 8.150 nan 0.000 0.448 301 L N -0.888 120.130 121.223 -0.341 0.000 2.046 301 L HA -0.014 4.327 4.340 0.000 0.000 0.208 301 L C 1.608 178.375 176.870 -0.172 0.000 1.077 301 L CA 1.301 55.941 54.840 -0.332 0.000 0.747 301 L CB -0.065 41.732 42.059 -0.437 0.000 0.896 301 L HN 0.374 nan 8.230 nan 0.000 0.432 302 L N -0.252 120.893 121.223 -0.130 0.000 2.728 302 L HA 0.154 4.494 4.340 0.000 0.000 0.235 302 L C 0.734 177.565 176.870 -0.064 0.000 1.197 302 L CA -0.385 54.407 54.840 -0.079 0.000 0.992 302 L CB -0.317 41.706 42.059 -0.059 0.000 1.263 302 L HN 0.253 nan 8.230 nan 0.000 0.484 303 E N 0.000 120.157 120.200 -0.071 0.000 2.725 303 E HA 0.000 4.350 4.350 0.000 0.000 0.291 303 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 303 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440