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 4hmg_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGQSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.702 121.102 120.400 0.000 0.000 2.506 2 D HA 0.364 5.005 4.640 0.001 0.000 0.272 2 D C -0.373 175.927 176.300 0.000 0.000 1.214 2 D CA -0.347 53.653 54.000 0.000 0.000 1.067 2 D CB 0.982 41.782 40.800 0.000 0.000 1.117 2 D HN 0.102 nan 8.370 nan 0.000 0.578 3 L N 1.094 122.317 121.223 0.000 0.000 2.375 3 L HA 0.358 4.698 4.340 0.001 0.000 0.268 3 L C -1.949 174.921 176.870 0.000 0.000 1.058 3 L CA -1.294 53.546 54.840 0.000 0.000 0.803 3 L CB 0.837 42.896 42.059 0.000 0.000 1.212 3 L HN 0.254 nan 8.230 nan 0.000 0.451 4 P HA 0.110 nan 4.420 nan 0.000 0.258 4 P C -0.292 177.008 177.300 0.000 0.000 1.172 4 P CA 0.014 63.114 63.100 0.000 0.000 0.762 4 P CB -0.072 31.628 31.700 0.000 0.000 0.764 5 G N 2.185 110.985 108.800 0.000 0.000 2.537 5 G HA2 0.040 4.000 3.960 0.001 0.000 0.273 5 G HA3 0.040 4.000 3.960 0.001 0.000 0.273 5 G C 0.718 175.618 174.900 0.000 0.000 1.189 5 G CA -0.605 44.495 45.100 0.000 0.000 0.881 5 G HN 0.637 nan 8.290 nan 0.000 0.535 6 N N -1.055 117.645 118.700 0.000 0.000 2.356 6 N HA -0.037 4.703 4.740 0.001 0.000 0.178 6 N C -0.527 174.983 175.510 0.000 0.000 1.075 6 N CA -0.099 52.951 53.050 0.000 0.000 0.889 6 N CB 0.336 38.823 38.487 0.000 0.000 0.999 6 N HN 0.470 nan 8.380 nan 0.000 0.464 7 D N 0.379 120.779 120.400 0.000 0.000 2.192 7 D HA 0.229 4.869 4.640 0.001 0.000 0.246 7 D C -1.279 175.021 176.300 0.000 0.000 1.042 7 D CA -0.364 53.636 54.000 0.000 0.000 0.847 7 D CB 0.800 41.600 40.800 0.000 0.000 1.186 7 D HN -0.069 nan 8.370 nan 0.000 0.461 8 N N 2.082 120.782 118.700 0.000 0.000 2.446 8 N HA 0.340 5.080 4.740 0.001 0.000 0.265 8 N C -1.395 174.115 175.510 0.000 0.000 0.975 8 N CA -0.378 52.672 53.050 0.000 0.000 0.928 8 N CB 1.662 40.149 38.487 0.000 0.000 1.160 8 N HN 0.215 nan 8.380 nan 0.000 0.495 9 S N 0.198 115.898 115.700 0.000 0.000 2.541 9 S HA 0.676 5.147 4.470 0.001 0.000 0.280 9 S C -0.335 174.265 174.600 0.000 0.000 1.112 9 S CA -0.574 57.626 58.200 0.000 0.000 0.925 9 S CB 1.008 64.208 63.200 -0.000 0.000 1.067 9 S HN 0.568 nan 8.310 nan 0.000 0.479 10 T N 0.776 115.330 114.554 -0.000 0.000 2.919 10 T HA 0.955 5.305 4.350 0.001 0.000 0.282 10 T C -0.165 174.535 174.700 -0.000 0.000 1.020 10 T CA -0.669 61.431 62.100 0.000 0.000 0.994 10 T CB 1.485 70.353 68.868 0.000 0.000 1.180 10 T HN 0.888 nan 8.240 nan 0.000 0.566 11 A N 0.084 122.904 122.820 -0.000 0.000 2.532 11 A HA 0.831 5.151 4.320 0.001 0.000 0.290 11 A C -0.516 177.068 177.584 -0.000 0.000 1.143 11 A CA -0.931 51.106 52.037 -0.000 0.000 0.728 11 A CB 1.496 20.496 19.000 -0.000 0.000 1.317 11 A HN 0.887 nan 8.150 nan 0.000 0.414 12 T N 1.271 115.825 114.554 -0.001 0.000 2.848 12 T HA 0.566 4.916 4.350 0.001 0.000 0.285 12 T C -1.060 173.639 174.700 -0.001 0.000 0.995 12 T CA -0.218 61.882 62.100 -0.001 0.000 0.970 12 T CB 0.885 69.753 68.868 -0.001 0.000 0.976 12 T HN 0.490 nan 8.240 nan 0.000 0.441 13 L N 2.608 123.831 121.223 -0.000 0.000 2.341 13 L HA 0.674 5.014 4.340 0.001 0.000 0.278 13 L C -0.986 175.884 176.870 -0.000 0.000 1.005 13 L CA -0.655 54.185 54.840 -0.001 0.000 0.818 13 L CB 1.256 43.315 42.059 0.000 0.000 1.259 13 L HN 0.759 nan 8.230 nan 0.000 0.418 14 C N 4.525 123.824 119.300 -0.002 0.000 2.441 14 C HA 0.566 5.027 4.460 0.001 0.000 0.318 14 C C -0.025 174.964 174.990 -0.002 0.000 1.222 14 C CA -0.883 58.134 59.018 -0.002 0.000 1.474 14 C CB 1.553 29.289 27.740 -0.006 0.000 2.125 14 C HN 0.537 nan 8.230 nan 0.000 0.479 15 L N 2.580 123.805 121.223 0.004 0.000 2.399 15 L HA 0.907 5.247 4.340 0.001 0.000 0.265 15 L C 0.830 177.704 176.870 0.007 0.000 1.089 15 L CA 0.833 55.678 54.840 0.009 0.000 0.802 15 L CB 1.050 43.119 42.059 0.018 0.000 1.180 15 L HN 0.974 nan 8.230 nan 0.000 0.454 16 G N -0.946 107.859 108.800 0.008 0.000 2.554 16 G HA2 0.596 4.556 3.960 0.001 0.000 0.306 16 G HA3 0.596 4.556 3.960 0.001 0.000 0.306 16 G C -1.979 172.929 174.900 0.013 0.000 1.320 16 G CA -0.532 44.550 45.100 -0.031 0.000 0.800 16 G HN 0.812 nan 8.290 nan 0.000 0.481 17 H N -1.792 117.290 119.070 0.021 0.000 2.980 17 H HA 0.745 5.302 4.556 0.001 0.000 0.367 17 H C -0.029 175.361 175.328 0.103 0.000 1.206 17 H CA -0.898 55.162 56.048 0.021 0.000 1.126 17 H CB 0.992 30.768 29.762 0.024 0.000 1.838 17 H HN 0.855 nan 8.280 nan 0.000 0.552 18 H N 1.338 120.468 119.070 0.100 0.000 2.654 18 H HA 0.719 5.275 4.556 0.001 0.000 0.376 18 H C -0.700 174.688 175.328 0.099 0.000 1.503 18 H CA -0.456 55.621 56.048 0.049 0.000 1.464 18 H CB -0.016 29.776 29.762 0.050 0.000 1.565 18 H HN 0.984 nan 8.280 nan 0.000 0.614 19 A N 0.067 122.915 122.820 0.046 0.000 2.604 19 A HA 0.577 4.898 4.320 0.001 0.000 0.295 19 A C -0.793 176.697 177.584 -0.156 0.000 1.067 19 A CA -0.258 51.745 52.037 -0.057 0.000 0.683 19 A CB 1.177 20.183 19.000 0.009 0.000 1.281 19 A HN 1.148 nan 8.150 nan 0.000 0.407 20 V N -0.955 118.867 119.914 -0.154 0.000 2.919 20 V HA 0.803 4.923 4.120 0.001 0.000 0.316 20 V C -1.988 174.069 176.094 -0.062 0.000 1.077 20 V CA -1.576 60.653 62.300 -0.118 0.000 0.977 20 V CB 1.681 33.424 31.823 -0.132 0.000 1.039 20 V HN 0.716 nan 8.190 nan 0.000 0.441 21 P HA -0.030 nan 4.420 nan 0.000 0.225 21 P C 0.034 177.321 177.300 -0.023 0.000 1.156 21 P CA 0.833 63.917 63.100 -0.026 0.000 0.787 21 P CB 0.077 31.764 31.700 -0.021 0.000 0.802 22 N N 0.462 119.146 118.700 -0.027 0.000 2.898 22 N HA 0.237 4.977 4.740 0.001 0.000 0.245 22 N C 0.270 175.766 175.510 -0.024 0.000 1.185 22 N CA -0.497 52.541 53.050 -0.021 0.000 0.879 22 N CB 0.819 39.295 38.487 -0.018 0.000 1.157 22 N HN -0.155 nan 8.380 nan 0.000 0.503 23 G N 0.269 109.057 108.800 -0.020 0.000 2.588 23 G HA2 0.451 4.411 3.960 0.001 0.000 0.281 23 G HA3 0.451 4.411 3.960 0.001 0.000 0.281 23 G C -0.609 174.284 174.900 -0.011 0.000 1.236 23 G CA -0.167 44.921 45.100 -0.019 0.000 0.969 23 G HN 0.335 nan 8.290 nan 0.000 0.504 24 T N 0.372 114.922 114.554 -0.007 0.000 2.856 24 T HA 0.465 4.815 4.350 0.001 0.000 0.283 24 T C 0.123 174.822 174.700 -0.002 0.000 1.008 24 T CA -0.264 61.834 62.100 -0.003 0.000 0.997 24 T CB 1.348 70.216 68.868 -0.001 0.000 0.992 24 T HN 0.271 nan 8.240 nan 0.000 0.454 25 L N 2.709 123.931 121.223 -0.002 0.000 2.371 25 L HA 0.689 5.029 4.340 0.001 0.000 0.272 25 L C -0.224 176.645 176.870 -0.001 0.000 1.124 25 L CA -0.593 54.247 54.840 -0.001 0.000 0.816 25 L CB 0.998 43.055 42.059 -0.002 0.000 1.129 25 L HN 0.303 nan 8.230 nan 0.000 0.448 26 V N 2.848 122.761 119.914 -0.001 0.000 3.078 26 V HA 0.389 4.509 4.120 0.001 0.000 0.311 26 V C -0.493 175.599 176.094 -0.003 0.000 1.138 26 V CA -0.884 61.415 62.300 -0.001 0.000 1.007 26 V CB 2.940 34.764 31.823 0.003 0.000 1.045 26 V HN 0.671 nan 8.190 nan 0.000 0.432 27 K N 1.242 121.638 120.400 -0.005 0.000 2.098 27 K HA 0.753 5.073 4.320 0.001 0.000 0.258 27 K C -0.204 176.392 176.600 -0.006 0.000 0.973 27 K CA -0.337 55.945 56.287 -0.008 0.000 0.898 27 K CB 1.792 34.284 32.500 -0.013 0.000 1.057 27 K HN 0.943 nan 8.250 nan 0.000 0.447 28 T N -2.384 112.165 114.554 -0.007 0.000 2.645 28 T HA 0.343 4.693 4.350 0.001 0.000 0.273 28 T C 1.137 175.832 174.700 -0.007 0.000 0.960 28 T CA -0.888 61.209 62.100 -0.006 0.000 1.051 28 T CB 0.332 69.197 68.868 -0.004 0.000 1.366 28 T HN 0.215 nan 8.240 nan 0.000 0.536 29 I N 1.595 122.162 120.570 -0.006 0.000 2.286 29 I HA -0.061 4.109 4.170 0.001 0.000 0.245 29 I C 2.599 178.712 176.117 -0.006 0.000 1.104 29 I CA 2.203 63.499 61.300 -0.006 0.000 1.397 29 I CB -1.185 36.812 38.000 -0.005 0.000 1.072 29 I HN 0.969 nan 8.210 nan 0.000 0.417 30 T N -3.302 111.249 114.554 -0.005 0.000 3.040 30 T HA 0.176 4.526 4.350 0.001 0.000 0.250 30 T C 0.094 174.791 174.700 -0.005 0.000 1.058 30 T CA -0.272 61.825 62.100 -0.005 0.000 0.988 30 T CB 0.071 68.936 68.868 -0.004 0.000 0.993 30 T HN 0.128 nan 8.240 nan 0.000 0.519 31 D N 0.231 120.628 120.400 -0.005 0.000 2.645 31 D HA 0.479 5.120 4.640 0.001 0.000 0.228 31 D C -0.197 176.099 176.300 -0.007 0.000 1.148 31 D CA -0.632 53.365 54.000 -0.005 0.000 0.860 31 D CB 1.912 42.710 40.800 -0.004 0.000 1.548 31 D HN -0.089 nan 8.370 nan 0.000 0.460 32 D N -0.358 120.037 120.400 -0.007 0.000 2.392 32 D HA 0.068 4.708 4.640 0.001 0.000 0.206 32 D C -0.615 175.680 176.300 -0.008 0.000 1.046 32 D CA 0.629 54.624 54.000 -0.009 0.000 0.865 32 D CB 0.494 41.289 40.800 -0.009 0.000 0.969 32 D HN 0.266 nan 8.370 nan 0.000 0.509 33 Q N 0.354 120.151 119.800 -0.006 0.000 2.275 33 Q HA 0.453 4.793 4.340 0.001 0.000 0.258 33 Q C -1.532 174.466 176.000 -0.003 0.000 0.960 33 Q CA -0.401 55.400 55.803 -0.004 0.000 0.801 33 Q CB 2.899 31.635 28.738 -0.004 0.000 1.302 33 Q HN 0.146 nan 8.270 nan 0.000 0.433 34 I N 0.847 121.416 120.570 -0.002 0.000 2.582 34 I HA 0.333 4.504 4.170 0.001 0.000 0.292 34 I C -1.064 175.053 176.117 0.000 0.000 1.066 34 I CA -0.451 60.848 61.300 -0.001 0.000 1.053 34 I CB 1.849 39.848 38.000 -0.001 0.000 1.241 34 I HN 0.557 nan 8.210 nan 0.000 0.421 35 E N 6.825 127.026 120.200 0.002 0.000 2.167 35 E HA 0.478 4.828 4.350 0.001 0.000 0.284 35 E C -1.189 175.412 176.600 0.003 0.000 1.016 35 E CA -0.613 55.788 56.400 0.001 0.000 0.817 35 E CB 1.173 30.874 29.700 0.001 0.000 1.080 35 E HN 0.488 nan 8.360 nan 0.000 0.397 36 V N 1.487 121.402 119.914 0.002 0.000 2.994 36 V HA 0.302 4.422 4.120 0.001 0.000 0.318 36 V C 1.144 177.237 176.094 -0.001 0.000 1.085 36 V CA -0.718 61.585 62.300 0.005 0.000 0.998 36 V CB 1.333 33.161 31.823 0.009 0.000 1.063 36 V HN 0.682 nan 8.190 nan 0.000 0.447 37 T N 1.550 116.105 114.554 0.002 0.000 2.929 37 T HA -0.009 4.341 4.350 0.001 0.000 0.271 37 T C 0.560 175.249 174.700 -0.019 0.000 1.085 37 T CA 2.228 64.310 62.100 -0.029 0.000 1.125 37 T CB -0.682 68.180 68.868 -0.009 0.000 0.874 37 T HN 0.941 nan 8.240 nan 0.000 0.494 38 N N -1.230 117.472 118.700 0.004 0.000 3.340 38 N HA 0.491 5.231 4.740 0.001 0.000 0.234 38 N C -1.982 173.536 175.510 0.014 0.000 1.196 38 N CA 0.034 53.090 53.050 0.008 0.000 0.958 38 N CB 0.821 39.319 38.487 0.018 0.000 1.608 38 N HN 0.119 nan 8.380 nan 0.000 0.515 39 A N 0.509 123.336 122.820 0.012 0.000 2.602 39 A HA 0.840 5.160 4.320 0.001 0.000 0.290 39 A C -1.284 176.309 177.584 0.016 0.000 1.114 39 A CA -0.529 51.516 52.037 0.015 0.000 0.683 39 A CB 1.207 20.214 19.000 0.012 0.000 1.281 39 A HN 0.505 nan 8.150 nan 0.000 0.416 40 T N 0.784 115.349 114.554 0.019 0.000 2.887 40 T HA 0.572 4.922 4.350 0.001 0.000 0.288 40 T C -0.631 174.084 174.700 0.025 0.000 1.021 40 T CA -0.361 61.751 62.100 0.020 0.000 1.000 40 T CB 1.631 70.511 68.868 0.019 0.000 1.034 40 T HN 0.698 nan 8.240 nan 0.000 0.467 41 E N 1.462 121.678 120.200 0.026 0.000 2.289 41 E HA 0.287 4.638 4.350 0.001 0.000 0.278 41 E C -0.041 176.588 176.600 0.047 0.000 1.032 41 E CA -0.329 56.091 56.400 0.033 0.000 0.854 41 E CB 0.428 30.144 29.700 0.027 0.000 1.046 41 E HN 0.558 nan 8.360 nan 0.000 0.409 42 L N 3.300 124.569 121.223 0.076 0.000 2.693 42 L HA 0.275 4.615 4.340 0.001 0.000 0.235 42 L C -0.317 176.651 176.870 0.162 0.000 1.127 42 L CA -0.161 54.752 54.840 0.121 0.000 0.914 42 L CB 0.638 42.819 42.059 0.203 0.000 1.193 42 L HN 0.287 nan 8.230 nan 0.000 0.502 43 V N 0.793 120.774 119.914 0.112 0.000 2.334 43 V HA 0.208 4.328 4.120 0.001 0.000 0.281 43 V C -0.025 176.108 176.094 0.065 0.000 1.016 43 V CA -0.590 61.773 62.300 0.105 0.000 0.832 43 V CB 1.501 33.354 31.823 0.050 0.000 0.999 43 V HN 0.139 nan 8.190 nan 0.000 0.439 44 Q N 3.787 123.628 119.800 0.068 0.000 2.286 44 Q HA 0.226 4.566 4.340 0.001 0.000 0.267 44 Q C 0.536 176.569 176.000 0.055 0.000 1.028 44 Q CA 0.410 56.245 55.803 0.053 0.000 0.901 44 Q CB 1.056 29.825 28.738 0.052 0.000 1.183 44 Q HN 0.854 nan 8.270 nan 0.000 0.392 45 S N 1.329 117.057 115.700 0.045 0.000 2.902 45 S HA 0.463 4.934 4.470 0.001 0.000 0.250 45 S C -0.776 173.851 174.600 0.044 0.000 1.046 45 S CA -0.119 58.108 58.200 0.046 0.000 1.069 45 S CB -0.217 63.002 63.200 0.032 0.000 0.967 45 S HN 0.529 nan 8.310 nan 0.000 0.530 46 S N 0.016 115.743 115.700 0.044 0.000 2.537 46 S HA 0.753 5.223 4.470 0.001 0.000 0.271 46 S C -0.819 173.805 174.600 0.040 0.000 1.148 46 S CA -0.630 57.593 58.200 0.039 0.000 0.868 46 S CB 1.535 64.753 63.200 0.031 0.000 1.115 46 S HN 0.223 nan 8.310 nan 0.000 0.461 47 S N 0.317 116.040 115.700 0.038 0.000 2.621 47 S HA 0.620 5.090 4.470 0.001 0.000 0.302 47 S C 1.456 176.074 174.600 0.030 0.000 1.093 47 S CA 0.088 58.310 58.200 0.037 0.000 1.017 47 S CB 1.262 64.485 63.200 0.039 0.000 1.077 47 S HN 1.181 nan 8.310 nan 0.000 0.517 48 T N 0.482 115.054 114.554 0.030 0.000 2.915 48 T HA 0.165 4.516 4.350 0.001 0.000 0.269 48 T C 1.491 176.205 174.700 0.023 0.000 1.071 48 T CA 1.416 63.532 62.100 0.025 0.000 1.132 48 T CB -0.873 68.010 68.868 0.026 0.000 0.878 48 T HN 1.839 nan 8.240 nan 0.000 0.479 49 G N 0.736 109.551 108.800 0.024 0.000 2.157 49 G HA2 -0.191 3.769 3.960 0.001 0.000 0.239 49 G HA3 -0.191 3.769 3.960 0.001 0.000 0.239 49 G C -0.115 174.796 174.900 0.019 0.000 0.982 49 G CA 0.171 45.283 45.100 0.021 0.000 0.650 49 G HN 0.755 nan 8.290 nan 0.000 0.527 50 K N -0.314 120.099 120.400 0.021 0.000 2.468 50 K HA 0.603 4.924 4.320 0.001 0.000 0.252 50 K C -0.247 176.368 176.600 0.025 0.000 0.932 50 K CA -0.967 55.332 56.287 0.019 0.000 0.794 50 K CB 2.134 34.645 32.500 0.017 0.000 1.241 50 K HN 0.118 nan 8.250 nan 0.000 0.428 51 I N 3.047 123.630 120.570 0.021 0.000 2.347 51 I HA 0.061 4.231 4.170 0.001 0.000 0.294 51 I C 0.020 176.157 176.117 0.034 0.000 1.090 51 I CA -0.509 60.808 61.300 0.030 0.000 1.314 51 I CB 0.351 38.360 38.000 0.015 0.000 1.423 51 I HN 0.547 nan 8.210 nan 0.000 0.503 52 c N 5.851 124.479 118.600 0.047 0.000 2.653 52 c HA -0.012 4.558 4.570 0.001 0.000 0.421 52 c C 1.635 175.756 174.090 0.051 0.000 1.334 52 c CA -0.576 55.779 56.329 0.043 0.000 1.885 52 c CB -0.491 42.046 42.510 0.046 0.000 2.645 52 c HN 0.792 nan 8.230 nan 0.000 0.601 53 N N 2.511 121.232 118.700 0.035 0.000 2.375 53 N HA 0.005 4.745 4.740 0.001 0.000 0.220 53 N C -0.354 175.176 175.510 0.033 0.000 1.170 53 N CA 0.262 53.333 53.050 0.036 0.000 0.833 53 N CB -0.301 38.199 38.487 0.021 0.000 1.069 53 N HN 0.724 nan 8.380 nan 0.000 0.479 54 N N 0.019 118.736 118.700 0.028 0.000 2.431 54 N HA 0.163 4.903 4.740 0.001 0.000 0.275 54 N C -2.757 172.720 175.510 -0.056 0.000 1.091 54 N CA -0.881 52.162 53.050 -0.012 0.000 0.922 54 N CB 2.857 41.337 38.487 -0.011 0.000 1.666 54 N HN -0.122 nan 8.380 nan 0.000 0.484 55 P HA 0.065 nan 4.420 nan 0.000 0.249 55 P C -0.418 176.758 177.300 -0.206 0.000 1.229 55 P CA 0.513 63.491 63.100 -0.202 0.000 0.788 55 P CB 0.279 31.838 31.700 -0.235 0.000 1.072 56 H N 0.548 119.671 119.070 0.089 0.000 2.481 56 H HA 0.265 4.821 4.556 0.001 0.000 0.339 56 H C 0.346 175.719 175.328 0.075 0.000 1.131 56 H CA -0.504 55.614 56.048 0.117 0.000 1.301 56 H CB 1.244 31.133 29.762 0.212 0.000 1.476 56 H HN -0.058 nan 8.280 nan 0.000 0.529 57 R N 2.963 123.575 120.500 0.186 0.000 2.441 57 R HA 0.084 4.424 4.340 0.001 0.000 0.300 57 R C -0.248 176.125 176.300 0.121 0.000 1.284 57 R CA -0.535 55.641 56.100 0.125 0.000 1.069 57 R CB -0.460 29.907 30.300 0.112 0.000 1.087 57 R HN 0.348 nan 8.270 nan 0.000 0.519 58 I N 4.769 125.387 120.570 0.079 0.000 2.634 58 I HA 0.058 4.228 4.170 0.001 0.000 0.284 58 I C 0.055 176.175 176.117 0.005 0.000 1.124 58 I CA -0.457 60.856 61.300 0.021 0.000 1.417 58 I CB 0.787 38.787 38.000 0.000 0.000 1.396 58 I HN 0.457 nan 8.210 nan 0.000 0.571 59 L N 6.261 127.437 121.223 -0.078 0.000 2.372 59 L HA 0.441 4.782 4.340 0.001 0.000 0.274 59 L C -0.562 176.076 176.870 -0.387 0.000 0.988 59 L CA -0.312 54.437 54.840 -0.152 0.000 0.833 59 L CB 1.311 43.311 42.059 -0.099 0.000 1.236 59 L HN 0.459 nan 8.230 nan 0.000 0.410 60 D N 3.036 123.294 120.400 -0.237 0.000 2.277 60 D HA 0.288 4.928 4.640 0.001 0.000 0.249 60 D C 1.008 177.135 176.300 -0.287 0.000 1.134 60 D CA 0.336 54.187 54.000 -0.248 0.000 0.863 60 D CB 2.094 42.833 40.800 -0.102 0.000 1.143 60 D HN 0.771 nan 8.370 nan 0.000 0.458 61 G N 3.685 112.184 108.800 -0.501 0.000 2.572 61 G HA2 -0.000 3.960 3.960 0.001 0.000 0.216 61 G HA3 -0.000 3.960 3.960 0.001 0.000 0.216 61 G C 1.438 176.343 174.900 0.008 0.000 1.133 61 G CA 0.465 45.273 45.100 -0.486 0.000 0.791 61 G HN 0.755 nan 8.290 nan 0.000 0.538 62 I N 0.599 121.182 120.570 0.021 0.000 4.906 62 I HA -0.386 3.784 4.170 0.001 0.000 0.038 62 I C 0.934 177.104 176.117 0.089 0.000 0.635 62 I CA 2.165 63.513 61.300 0.079 0.000 0.215 62 I CB -0.659 37.419 38.000 0.130 0.000 0.324 62 I HN 0.414 nan 8.210 nan 0.000 0.150 63 D N 1.501 121.979 120.400 0.130 0.000 2.615 63 D HA 0.334 4.974 4.640 0.001 0.000 0.236 63 D C -0.657 175.647 176.300 0.007 0.000 1.233 63 D CA -0.127 53.931 54.000 0.097 0.000 0.829 63 D CB 0.003 40.916 40.800 0.188 0.000 1.024 63 D HN 0.307 nan 8.370 nan 0.000 0.490 64 c N 1.208 119.797 118.600 -0.018 0.000 2.345 64 c HA 0.706 5.276 4.570 0.001 0.000 0.323 64 c C 0.774 174.792 174.090 -0.119 0.000 1.276 64 c CA -0.727 55.514 56.329 -0.147 0.000 1.543 64 c CB 0.755 43.139 42.510 -0.209 0.000 2.211 64 c HN 0.509 nan 8.230 nan 0.000 0.493 65 T N 0.708 115.198 114.554 -0.106 0.000 2.788 65 T HA 0.245 4.595 4.350 0.001 0.000 0.287 65 T C 1.061 175.575 174.700 -0.310 0.000 1.007 65 T CA -0.479 61.553 62.100 -0.113 0.000 1.005 65 T CB 0.481 69.325 68.868 -0.039 0.000 1.012 65 T HN 0.501 nan 8.240 nan 0.000 0.530 66 L N 0.852 121.714 121.223 -0.602 0.000 2.046 66 L HA 0.028 4.369 4.340 0.001 0.000 0.208 66 L C 2.238 178.762 176.870 -0.576 0.000 1.077 66 L CA 1.479 55.721 54.840 -0.996 0.000 0.747 66 L CB -0.931 40.330 42.059 -1.330 0.000 0.896 66 L HN 0.718 nan 8.230 nan 0.000 0.432 67 I N -0.004 120.326 120.570 -0.401 0.000 2.179 67 I HA -0.261 3.910 4.170 0.001 0.000 0.242 67 I C 2.195 178.173 176.117 -0.231 0.000 1.088 67 I CA 1.321 62.431 61.300 -0.318 0.000 1.357 67 I CB -1.453 36.411 38.000 -0.227 0.000 1.051 67 I HN 0.333 nan 8.210 nan 0.000 0.409 68 D N 1.158 121.481 120.400 -0.128 0.000 2.123 68 D HA -0.149 4.492 4.640 0.001 0.000 0.196 68 D C 2.259 178.481 176.300 -0.131 0.000 0.992 68 D CA 1.638 55.584 54.000 -0.090 0.000 0.833 68 D CB -0.036 40.733 40.800 -0.051 0.000 0.954 68 D HN 0.314 nan 8.370 nan 0.000 0.455 69 A N 0.820 123.519 122.820 -0.202 0.000 1.908 69 A HA -0.168 4.152 4.320 0.001 0.000 0.218 69 A C 2.228 179.767 177.584 -0.075 0.000 1.181 69 A CA 1.214 53.166 52.037 -0.140 0.000 0.627 69 A CB -0.735 18.081 19.000 -0.307 0.000 0.818 69 A HN 0.265 nan 8.150 nan 0.000 0.445 70 L N -0.328 120.786 121.223 -0.183 0.000 1.988 70 L HA -0.090 4.250 4.340 0.001 0.000 0.207 70 L C 2.330 179.155 176.870 -0.074 0.000 1.071 70 L CA 1.760 56.489 54.840 -0.185 0.000 0.744 70 L CB -0.387 41.429 42.059 -0.405 0.000 0.893 70 L HN 0.391 nan 8.230 nan 0.000 0.433 71 L N -0.254 120.856 121.223 -0.189 0.000 2.083 71 L HA -0.004 4.337 4.340 0.001 0.000 0.209 71 L C 1.375 178.229 176.870 -0.026 0.000 1.083 71 L CA 0.971 55.666 54.840 -0.242 0.000 0.752 71 L CB -0.866 40.804 42.059 -0.648 0.000 0.899 71 L HN 0.675 nan 8.230 nan 0.000 0.433 72 G N 0.568 109.396 108.800 0.046 0.000 2.309 72 G HA2 -0.198 3.762 3.960 0.001 0.000 0.183 72 G HA3 -0.198 3.762 3.960 0.001 0.000 0.183 72 G C -0.113 174.858 174.900 0.119 0.000 1.063 72 G CA -0.096 45.051 45.100 0.079 0.000 0.768 72 G HN 0.325 nan 8.290 nan 0.000 0.490 73 D N 0.276 120.751 120.400 0.125 0.000 2.533 73 D HA 0.128 4.768 4.640 0.001 0.000 0.236 73 D C -0.074 176.219 176.300 -0.012 0.000 1.137 73 D CA -0.863 53.153 54.000 0.026 0.000 0.867 73 D CB 1.098 41.919 40.800 0.035 0.000 1.170 73 D HN 0.155 nan 8.370 nan 0.000 0.474 74 P HA -0.219 nan 4.420 nan 0.000 0.217 74 P C 1.272 178.615 177.300 0.072 0.000 1.162 74 P CA 1.773 64.894 63.100 0.036 0.000 0.901 74 P CB -0.256 31.472 31.700 0.047 0.000 0.793 75 H N -1.609 117.477 119.070 0.027 0.000 2.545 75 H HA 0.025 4.582 4.556 0.001 0.000 0.282 75 H C 0.452 175.804 175.328 0.040 0.000 1.020 75 H CA 0.964 57.033 56.048 0.036 0.000 1.243 75 H CB -0.874 28.918 29.762 0.049 0.000 1.377 75 H HN 0.140 nan 8.280 nan 0.000 0.581 76 c N 1.408 119.843 118.600 -0.274 0.000 2.780 76 c HA 0.140 4.710 4.570 0.001 0.000 0.287 76 c C 1.611 175.750 174.090 0.082 0.000 1.288 76 c CA -0.548 55.722 56.329 -0.097 0.000 1.713 76 c CB -0.396 42.023 42.510 -0.151 0.000 1.955 76 c HN 0.487 nan 8.230 nan 0.000 0.613 77 D N 1.398 121.807 120.400 0.014 0.000 2.351 77 D HA -0.080 4.560 4.640 0.001 0.000 0.216 77 D C 1.983 178.272 176.300 -0.018 0.000 0.968 77 D CA 0.884 54.896 54.000 0.021 0.000 0.899 77 D CB 0.229 41.035 40.800 0.010 0.000 0.907 77 D HN 0.335 nan 8.370 nan 0.000 0.514 78 V N 0.386 120.226 119.914 -0.123 0.000 2.469 78 V HA -0.234 3.886 4.120 0.001 0.000 0.251 78 V C 1.733 177.637 176.094 -0.318 0.000 1.064 78 V CA 1.222 63.346 62.300 -0.294 0.000 1.066 78 V CB -0.685 30.810 31.823 -0.547 0.000 0.667 78 V HN 0.127 nan 8.190 nan 0.000 0.461 79 F N -0.111 119.848 119.950 0.015 0.000 2.804 79 F HA 0.157 4.684 4.527 0.001 0.000 0.303 79 F C 1.380 177.237 175.800 0.095 0.000 1.154 79 F CA -0.246 57.791 58.000 0.062 0.000 1.401 79 F CB -0.685 38.361 39.000 0.077 0.000 1.106 79 F HN 0.215 nan 8.300 nan 0.000 0.568 80 Q N 1.001 120.905 119.800 0.172 0.000 2.300 80 Q HA -0.043 4.298 4.340 0.001 0.000 0.280 80 Q C 0.339 176.433 176.000 0.157 0.000 1.033 80 Q CA 0.135 56.028 55.803 0.150 0.000 0.903 80 Q CB 0.130 28.912 28.738 0.074 0.000 1.195 80 Q HN 0.222 nan 8.270 nan 0.000 0.386 81 N N 0.736 119.550 118.700 0.189 0.000 2.741 81 N HA -0.160 4.580 4.740 0.001 0.000 0.251 81 N C -0.585 175.032 175.510 0.179 0.000 1.112 81 N CA 0.987 54.135 53.050 0.163 0.000 0.750 81 N CB -0.501 38.044 38.487 0.096 0.000 1.119 81 N HN 0.543 nan 8.380 nan 0.000 0.561 82 E N -0.208 120.156 120.200 0.272 0.000 2.376 82 E HA 0.447 4.798 4.350 0.001 0.000 0.254 82 E C 0.183 176.978 176.600 0.325 0.000 1.213 82 E CA 0.337 56.925 56.400 0.312 0.000 0.945 82 E CB 0.781 30.746 29.700 0.442 0.000 1.057 82 E HN 0.133 nan 8.360 nan 0.000 0.479 83 T N 0.866 115.604 114.554 0.307 0.000 2.993 83 T HA 0.530 4.880 4.350 0.001 0.000 0.312 83 T C -1.830 172.997 174.700 0.212 0.000 1.115 83 T CA -0.675 61.471 62.100 0.077 0.000 1.027 83 T CB 0.314 69.178 68.868 -0.008 0.000 1.116 83 T HN 0.470 nan 8.240 nan 0.000 0.464 84 W N 2.860 124.205 121.300 0.074 0.000 3.118 84 W HA 0.710 5.370 4.660 0.001 0.000 0.328 84 W C -0.251 176.291 176.519 0.038 0.000 1.239 84 W CA -0.837 56.541 57.345 0.056 0.000 1.176 84 W CB 0.514 30.023 29.460 0.082 0.000 1.433 84 W HN 0.341 nan 8.180 nan 0.000 0.562 85 D N 0.542 121.053 120.400 0.186 0.000 2.269 85 D HA 0.064 4.705 4.640 0.001 0.000 0.220 85 D C -0.350 176.011 176.300 0.101 0.000 0.962 85 D CA 1.021 55.100 54.000 0.132 0.000 0.884 85 D CB 0.481 41.392 40.800 0.185 0.000 1.023 85 D HN 0.219 nan 8.370 nan 0.000 0.484 86 L N 0.644 121.896 121.223 0.048 0.000 2.376 86 L HA 0.372 4.712 4.340 0.001 0.000 0.275 86 L C -1.417 175.456 176.870 0.005 0.000 0.987 86 L CA -0.791 53.957 54.840 -0.154 0.000 0.828 86 L CB 1.537 43.305 42.059 -0.486 0.000 1.249 86 L HN -0.207 nan 8.230 nan 0.000 0.409 87 F N 5.624 125.396 119.950 -0.296 0.000 2.411 87 F HA 0.599 5.127 4.527 0.001 0.000 0.350 87 F C -0.474 175.122 175.800 -0.341 0.000 1.114 87 F CA -0.448 57.223 58.000 -0.548 0.000 1.135 87 F CB 1.097 39.409 39.000 -1.147 0.000 1.120 87 F HN 0.233 nan 8.300 nan 0.000 0.495 88 V N 6.300 126.011 119.914 -0.338 0.000 2.350 88 V HA 0.219 4.339 4.120 0.001 0.000 0.276 88 V C -0.265 175.754 176.094 -0.124 0.000 1.028 88 V CA -0.705 61.497 62.300 -0.163 0.000 0.860 88 V CB 1.161 32.887 31.823 -0.162 0.000 0.990 88 V HN 0.698 nan 8.190 nan 0.000 0.453 89 E N 4.810 125.027 120.200 0.028 0.000 2.227 89 E HA 0.457 4.807 4.350 0.001 0.000 0.282 89 E C -0.554 176.047 176.600 0.003 0.000 1.015 89 E CA -0.839 55.592 56.400 0.051 0.000 0.823 89 E CB 1.371 31.105 29.700 0.057 0.000 1.081 89 E HN 0.432 nan 8.360 nan 0.000 0.396 90 R N 0.965 121.467 120.500 0.003 0.000 2.486 90 R HA 0.142 4.483 4.340 0.001 0.000 0.286 90 R C 1.099 177.413 176.300 0.024 0.000 0.999 90 R CA -0.321 55.784 56.100 0.009 0.000 0.993 90 R CB 1.115 31.424 30.300 0.016 0.000 1.084 90 R HN 0.653 nan 8.270 nan 0.000 0.487 91 S N 1.109 116.823 115.700 0.023 0.000 2.423 91 S HA -0.191 4.279 4.470 0.001 0.000 0.231 91 S C 1.116 175.744 174.600 0.046 0.000 1.014 91 S CA 1.118 59.333 58.200 0.025 0.000 0.965 91 S CB -0.128 63.082 63.200 0.017 0.000 0.785 91 S HN 0.608 nan 8.310 nan 0.000 0.495 92 K N 2.008 122.447 120.400 0.065 0.000 2.404 92 K HA 0.557 4.877 4.320 0.001 0.000 0.194 92 K C 0.530 177.237 176.600 0.178 0.000 1.023 92 K CA 0.347 56.696 56.287 0.104 0.000 1.094 92 K CB -0.457 32.099 32.500 0.094 0.000 0.841 92 K HN 0.336 nan 8.250 nan 0.000 0.523 93 A N 1.380 124.277 122.820 0.129 0.000 2.483 93 A HA 0.422 4.742 4.320 0.001 0.000 0.238 93 A C -0.245 177.440 177.584 0.168 0.000 1.070 93 A CA -0.244 51.859 52.037 0.110 0.000 0.770 93 A CB -0.420 18.601 19.000 0.035 0.000 1.008 93 A HN 0.492 nan 8.150 nan 0.000 0.497 94 F N -0.505 119.517 119.950 0.121 0.000 2.629 94 F HA 0.786 5.313 4.527 0.001 0.000 0.316 94 F C -0.111 175.801 175.800 0.187 0.000 1.081 94 F CA -0.909 57.141 58.000 0.082 0.000 0.954 94 F CB 1.192 40.190 39.000 -0.003 0.000 1.337 94 F HN 0.379 nan 8.300 nan 0.000 0.474 95 S N 0.689 116.547 115.700 0.264 0.000 2.593 95 S HA 0.474 4.945 4.470 0.001 0.000 0.297 95 S C -0.772 174.030 174.600 0.336 0.000 1.112 95 S CA -0.874 57.485 58.200 0.265 0.000 1.043 95 S CB 1.374 64.741 63.200 0.279 0.000 1.054 95 S HN 0.858 nan 8.310 nan 0.000 0.516 96 N N -0.160 118.716 118.700 0.293 0.000 2.635 96 N HA 0.266 5.006 4.740 0.001 0.000 0.252 96 N C -1.120 174.468 175.510 0.130 0.000 1.589 96 N CA -0.057 53.136 53.050 0.238 0.000 0.828 96 N CB 0.468 39.157 38.487 0.337 0.000 1.403 96 N HN 0.620 nan 8.380 nan 0.000 0.518 97 c N -0.103 118.539 118.600 0.070 0.000 3.221 97 c HA 0.473 5.043 4.570 0.001 0.000 0.371 97 c C -0.883 173.191 174.090 -0.026 0.000 2.951 97 c CA -0.403 55.864 56.329 -0.103 0.000 1.273 97 c CB 0.204 42.450 42.510 -0.439 0.000 3.371 97 c HN 0.437 nan 8.230 nan 0.000 0.457 98 Y N 3.425 123.582 120.300 -0.237 0.000 2.511 98 Y HA 0.299 4.849 4.550 0.001 0.000 0.332 98 Y C -1.660 174.383 175.900 0.238 0.000 1.177 98 Y CA -0.585 57.541 58.100 0.044 0.000 1.422 98 Y CB 0.673 39.196 38.460 0.105 0.000 1.271 98 Y HN 0.434 nan 8.280 nan 0.000 0.550 99 P HA -0.006 nan 4.420 nan 0.000 0.267 99 P C -1.684 175.867 177.300 0.417 0.000 1.209 99 P CA 0.658 63.871 63.100 0.188 0.000 0.763 99 P CB 0.024 31.698 31.700 -0.043 0.000 0.816 100 Y N 0.902 121.305 120.300 0.173 0.000 2.581 100 Y HA 0.683 5.233 4.550 0.001 0.000 0.345 100 Y C -0.869 175.057 175.900 0.044 0.000 1.036 100 Y CA -1.510 56.666 58.100 0.127 0.000 1.042 100 Y CB 1.534 40.033 38.460 0.066 0.000 1.289 100 Y HN 0.322 nan 8.280 nan 0.000 0.471 101 D N 0.647 121.044 120.400 -0.004 0.000 2.490 101 D HA 0.522 5.162 4.640 0.001 0.000 0.232 101 D C -1.512 174.788 176.300 0.001 0.000 1.053 101 D CA -0.794 53.122 54.000 -0.141 0.000 0.914 101 D CB 2.700 43.431 40.800 -0.116 0.000 1.431 101 D HN 0.501 nan 8.370 nan 0.000 0.483 102 V N 1.386 121.304 119.914 0.006 0.000 2.326 102 V HA 0.306 4.427 4.120 0.001 0.000 0.281 102 V C -2.415 173.646 176.094 -0.054 0.000 1.015 102 V CA -1.512 60.787 62.300 -0.001 0.000 0.823 102 V CB 1.059 32.968 31.823 0.142 0.000 1.009 102 V HN 0.459 nan 8.190 nan 0.000 0.436 103 P HA 0.179 nan 4.420 nan 0.000 0.267 103 P C 0.158 177.421 177.300 -0.063 0.000 1.209 103 P CA 0.353 63.381 63.100 -0.119 0.000 0.763 103 P CB 0.253 31.851 31.700 -0.170 0.000 0.816 104 D N 2.065 122.474 120.400 0.014 0.000 2.705 104 D HA -0.267 4.373 4.640 0.001 0.000 0.240 104 D C 0.353 176.697 176.300 0.073 0.000 1.137 104 D CA 0.465 54.503 54.000 0.064 0.000 0.677 104 D CB -1.466 39.392 40.800 0.097 0.000 1.049 104 D HN 0.440 nan 8.370 nan 0.000 0.427 105 Y N 0.231 120.497 120.300 -0.057 0.000 2.151 105 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 105 Y C 2.201 178.048 175.900 -0.088 0.000 1.166 105 Y CA 2.944 60.996 58.100 -0.080 0.000 1.163 105 Y CB -0.495 37.910 38.460 -0.093 0.000 0.974 105 Y HN 0.280 nan 8.280 nan 0.000 0.511 106 A N -1.201 121.690 122.820 0.120 0.000 1.930 106 A HA -0.139 4.181 4.320 0.001 0.000 0.217 106 A C 2.399 179.937 177.584 -0.076 0.000 1.175 106 A CA 1.806 53.867 52.037 0.039 0.000 0.627 106 A CB -0.986 18.055 19.000 0.069 0.000 0.815 106 A HN 0.476 nan 8.150 nan 0.000 0.443 107 S N -0.436 115.233 115.700 -0.052 0.000 2.406 107 S HA 0.003 4.473 4.470 0.001 0.000 0.228 107 S C 1.809 176.241 174.600 -0.281 0.000 1.020 107 S CA 0.847 58.992 58.200 -0.091 0.000 0.965 107 S CB -0.303 62.928 63.200 0.052 0.000 0.798 107 S HN 0.515 nan 8.310 nan 0.000 0.488 108 L N 1.186 122.191 121.223 -0.362 0.000 2.056 108 L HA -0.066 4.274 4.340 0.001 0.000 0.207 108 L C 2.717 179.265 176.870 -0.536 0.000 1.078 108 L CA 1.282 55.769 54.840 -0.589 0.000 0.749 108 L CB -0.334 41.405 42.059 -0.534 0.000 0.901 108 L HN 0.276 nan 8.230 nan 0.000 0.433 109 R N -0.951 119.227 120.500 -0.536 0.000 2.105 109 R HA -0.201 4.140 4.340 0.001 0.000 0.239 109 R C 2.488 178.596 176.300 -0.320 0.000 1.135 109 R CA 1.815 57.635 56.100 -0.468 0.000 0.967 109 R CB -0.111 29.934 30.300 -0.426 0.000 0.861 109 R HN 0.230 nan 8.270 nan 0.000 0.442 110 S N 0.185 115.730 115.700 -0.258 0.000 2.345 110 S HA -0.031 4.439 4.470 0.001 0.000 0.219 110 S C 1.953 176.435 174.600 -0.197 0.000 1.031 110 S CA 0.970 59.062 58.200 -0.179 0.000 0.984 110 S CB -0.182 62.941 63.200 -0.129 0.000 0.874 110 S HN 0.338 nan 8.310 nan 0.000 0.451 111 L N 1.984 123.031 121.223 -0.294 0.000 2.013 111 L HA -0.108 4.233 4.340 0.001 0.000 0.212 111 L C 2.627 179.356 176.870 -0.234 0.000 1.073 111 L CA 1.795 56.455 54.840 -0.301 0.000 0.753 111 L CB -1.329 40.428 42.059 -0.504 0.000 0.890 111 L HN 0.412 nan 8.230 nan 0.000 0.432 112 V N -2.605 117.147 119.914 -0.270 0.000 2.488 112 V HA 0.011 4.132 4.120 0.001 0.000 0.246 112 V C 2.686 178.809 176.094 0.048 0.000 1.046 112 V CA 1.194 63.401 62.300 -0.155 0.000 1.053 112 V CB -0.980 30.692 31.823 -0.252 0.000 0.679 112 V HN 0.275 nan 8.190 nan 0.000 0.458 113 A N 1.110 123.922 122.820 -0.013 0.000 1.940 113 A HA -0.149 4.172 4.320 0.001 0.000 0.219 113 A C 2.395 180.113 177.584 0.222 0.000 1.176 113 A CA 2.489 54.615 52.037 0.149 0.000 0.631 113 A CB -0.908 18.072 19.000 -0.032 0.000 0.814 113 A HN 0.644 nan 8.150 nan 0.000 0.446 114 S N -0.747 114.987 115.700 0.058 0.000 2.446 114 S HA -0.060 4.411 4.470 0.001 0.000 0.225 114 S C 2.131 176.714 174.600 -0.029 0.000 1.016 114 S CA 0.968 59.186 58.200 0.030 0.000 0.943 114 S CB -0.194 63.002 63.200 -0.006 0.000 0.786 114 S HN 0.655 nan 8.310 nan 0.000 0.508 115 S N 0.848 116.512 115.700 -0.060 0.000 2.382 115 S HA 0.018 4.488 4.470 0.001 0.000 0.228 115 S C 1.810 176.251 174.600 -0.265 0.000 1.027 115 S CA 1.601 59.729 58.200 -0.121 0.000 0.991 115 S CB -0.721 62.419 63.200 -0.100 0.000 0.823 115 S HN 0.840 nan 8.310 nan 0.000 0.469 116 G N -0.355 108.172 108.800 -0.454 0.000 2.179 116 G HA2 -0.223 3.737 3.960 0.001 0.000 0.260 116 G HA3 -0.223 3.737 3.960 0.001 0.000 0.260 116 G C 0.336 174.351 174.900 -1.474 0.000 0.977 116 G CA 0.800 45.191 45.100 -1.180 0.000 0.641 116 G HN 0.922 nan 8.290 nan 0.000 0.533 117 T N -0.928 113.141 114.554 -0.808 0.000 2.900 117 T HA 0.620 4.970 4.350 0.001 0.000 0.295 117 T C -0.111 174.572 174.700 -0.028 0.000 1.044 117 T CA -0.499 61.346 62.100 -0.424 0.000 0.995 117 T CB 1.341 70.085 68.868 -0.207 0.000 1.072 117 T HN 0.371 nan 8.240 nan 0.000 0.473 118 L N 2.886 124.235 121.223 0.209 0.000 2.857 118 L HA 0.457 4.798 4.340 0.001 0.000 0.249 118 L C 0.616 177.724 176.870 0.396 0.000 1.172 118 L CA 0.213 55.305 54.840 0.420 0.000 0.980 118 L CB -0.240 42.103 42.059 0.474 0.000 1.299 118 L HN 0.728 nan 8.230 nan 0.000 0.535 119 E N 0.275 120.602 120.200 0.212 0.000 2.606 119 E HA -0.068 4.282 4.350 0.001 0.000 0.248 119 E C -0.796 175.831 176.600 0.045 0.000 1.005 119 E CA 0.510 56.969 56.400 0.098 0.000 0.946 119 E CB 0.238 29.938 29.700 -0.000 0.000 0.928 119 E HN 0.079 nan 8.360 nan 0.000 0.494 120 F N 4.150 123.970 119.950 -0.216 0.000 2.480 120 F HA 0.501 5.028 4.527 0.001 0.000 0.329 120 F C -0.689 174.864 175.800 -0.412 0.000 1.091 120 F CA -0.821 56.887 58.000 -0.488 0.000 0.972 120 F CB 0.848 39.520 39.000 -0.547 0.000 1.150 120 F HN 0.259 nan 8.300 nan 0.000 0.467 121 I N 4.535 124.422 120.570 -1.138 0.000 2.418 121 I HA 0.229 4.399 4.170 0.001 0.000 0.287 121 I C -0.488 175.109 176.117 -0.866 0.000 1.008 121 I CA -0.528 60.263 61.300 -0.850 0.000 1.104 121 I CB 2.123 39.465 38.000 -1.098 0.000 1.264 121 I HN 0.522 nan 8.210 nan 0.000 0.438 122 T N 5.709 120.101 114.554 -0.270 0.000 2.884 122 T HA 0.247 4.598 4.350 0.001 0.000 0.298 122 T C -0.168 174.533 174.700 0.001 0.000 0.998 122 T CA -0.288 61.811 62.100 -0.001 0.000 1.124 122 T CB 0.634 69.605 68.868 0.172 0.000 0.931 122 T HN 0.480 nan 8.240 nan 0.000 0.531 123 E N 0.731 121.018 120.200 0.145 0.000 2.227 123 E HA 0.478 4.828 4.350 0.001 0.000 0.268 123 E C 0.190 176.849 176.600 0.098 0.000 0.907 123 E CA -0.964 55.490 56.400 0.090 0.000 0.786 123 E CB 1.581 31.321 29.700 0.067 0.000 1.191 123 E HN 0.704 nan 8.360 nan 0.000 0.411 124 G N 2.535 111.302 108.800 -0.055 0.000 2.865 124 G HA2 0.218 4.178 3.960 0.001 0.000 0.292 124 G HA3 0.218 4.178 3.960 0.001 0.000 0.292 124 G C -0.682 174.118 174.900 -0.167 0.000 0.800 124 G CA -0.168 44.907 45.100 -0.041 0.000 1.838 124 G HN 0.219 nan 8.290 nan 0.000 0.535 125 F N 0.992 120.889 119.950 -0.089 0.000 2.396 125 F HA 0.341 4.868 4.527 0.000 0.000 0.343 125 F C 1.038 176.523 175.800 -0.525 0.000 1.104 125 F CA -0.090 57.692 58.000 -0.364 0.000 1.161 125 F CB 1.894 40.645 39.000 -0.416 0.000 1.146 125 F HN 0.060 nan 8.300 nan 0.000 0.522 126 T N 3.142 117.422 114.554 -0.457 0.000 2.821 126 T HA 0.176 4.527 4.350 0.001 0.000 0.307 126 T C -0.951 173.492 174.700 -0.429 0.000 1.034 126 T CA -0.457 61.447 62.100 -0.326 0.000 0.953 126 T CB -0.029 68.732 68.868 -0.178 0.000 0.968 126 T HN 0.389 nan 8.240 nan 0.000 0.462 127 W N 3.131 124.470 121.300 0.064 0.000 2.360 127 W HA 0.300 4.961 4.660 0.000 0.000 0.344 127 W C 0.346 176.855 176.519 -0.018 0.000 1.025 127 W CA -0.852 56.504 57.345 0.019 0.000 1.480 127 W CB 0.126 29.588 29.460 0.005 0.000 1.350 127 W HN 0.395 nan 8.180 nan 0.000 0.382 128 T N 2.510 117.131 114.554 0.111 0.000 2.737 128 T HA 0.411 4.761 4.350 0.001 0.000 0.296 128 T C 1.020 175.739 174.700 0.033 0.000 0.922 128 T CA 0.599 62.730 62.100 0.051 0.000 1.079 128 T CB 0.802 69.679 68.868 0.014 0.000 0.892 128 T HN 0.819 nan 8.240 nan 0.000 0.514 129 G N 2.189 110.994 108.800 0.008 0.000 2.163 129 G HA2 -0.160 3.800 3.960 0.001 0.000 0.213 129 G HA3 -0.160 3.800 3.960 0.001 0.000 0.213 129 G C 0.058 174.905 174.900 -0.089 0.000 0.991 129 G CA -0.123 44.961 45.100 -0.027 0.000 0.653 129 G HN 1.125 nan 8.290 nan 0.000 0.518 130 V N -2.665 117.190 119.914 -0.098 0.000 3.074 130 V HA 0.906 5.027 4.120 0.001 0.000 0.314 130 V C 0.259 176.296 176.094 -0.095 0.000 1.117 130 V CA -0.508 61.677 62.300 -0.191 0.000 1.014 130 V CB 1.691 33.300 31.823 -0.357 0.000 1.057 130 V HN 0.341 nan 8.190 nan 0.000 0.438 131 T N 2.782 117.269 114.554 -0.112 0.000 2.739 131 T HA 0.334 4.685 4.350 0.001 0.000 0.298 131 T C 0.032 174.680 174.700 -0.087 0.000 0.929 131 T CA 0.063 62.112 62.100 -0.086 0.000 1.014 131 T CB 0.279 69.080 68.868 -0.112 0.000 0.914 131 T HN 0.777 nan 8.240 nan 0.000 0.509 132 Q N 2.091 121.871 119.800 -0.034 0.000 2.407 132 Q HA 0.191 4.532 4.340 0.001 0.000 0.214 132 Q C 0.462 176.437 176.000 -0.041 0.000 1.043 132 Q CA -0.489 55.302 55.803 -0.019 0.000 0.983 132 Q CB 0.261 29.044 28.738 0.075 0.000 1.211 132 Q HN 0.660 nan 8.270 nan 0.000 0.564 133 N N -1.581 117.108 118.700 -0.017 0.000 2.782 133 N HA -0.157 4.583 4.740 0.001 0.000 0.251 133 N C -0.373 175.099 175.510 -0.065 0.000 1.101 133 N CA 0.734 53.782 53.050 -0.004 0.000 0.764 133 N CB -1.377 37.121 38.487 0.019 0.000 1.122 133 N HN 0.684 nan 8.380 nan 0.000 0.561 134 G N -1.156 107.545 108.800 -0.165 0.000 2.630 134 G HA2 0.479 4.440 3.960 0.001 0.000 0.236 134 G HA3 0.479 4.440 3.960 0.001 0.000 0.236 134 G C 0.723 175.487 174.900 -0.226 0.000 1.248 134 G CA 0.297 45.195 45.100 -0.337 0.000 0.844 134 G HN 0.455 nan 8.290 nan 0.000 0.588 135 G N -1.415 107.264 108.800 -0.202 0.000 2.870 135 G HA2 0.723 4.684 3.960 0.001 0.000 0.299 135 G HA3 0.723 4.684 3.960 0.001 0.000 0.299 135 G C -0.948 174.040 174.900 0.146 0.000 1.324 135 G CA 0.415 45.560 45.100 0.076 0.000 0.808 135 G HN 1.458 nan 8.290 nan 0.000 0.535 136 S N -1.874 114.018 115.700 0.320 0.000 2.596 136 S HA 0.366 4.837 4.470 0.001 0.000 0.270 136 S C 0.235 174.966 174.600 0.220 0.000 1.155 136 S CA -0.367 58.038 58.200 0.341 0.000 0.827 136 S CB 1.672 65.316 63.200 0.740 0.000 1.130 136 S HN 0.546 nan 8.310 nan 0.000 0.467 137 N N 1.158 119.947 118.700 0.148 0.000 2.457 137 N HA 0.173 4.913 4.740 0.001 0.000 0.180 137 N C 1.542 177.092 175.510 0.066 0.000 1.050 137 N CA 1.074 54.175 53.050 0.084 0.000 0.906 137 N CB -0.110 38.407 38.487 0.050 0.000 0.968 137 N HN 0.688 nan 8.380 nan 0.000 0.445 138 A N -1.000 121.863 122.820 0.071 0.000 2.216 138 A HA 0.018 4.339 4.320 0.001 0.000 0.214 138 A C 0.918 178.522 177.584 0.033 0.000 1.160 138 A CA 0.492 52.530 52.037 0.001 0.000 0.725 138 A CB -0.422 18.508 19.000 -0.116 0.000 0.784 138 A HN 0.423 nan 8.150 nan 0.000 0.472 139 c N 1.788 120.435 118.600 0.079 0.000 3.414 139 c HA 0.379 4.950 4.570 0.001 0.000 0.208 139 c C -0.512 173.607 174.090 0.048 0.000 1.422 139 c CA -1.289 55.054 56.329 0.024 0.000 1.437 139 c CB -0.983 41.510 42.510 -0.029 0.000 1.850 139 c HN 0.265 nan 8.230 nan 0.000 0.481 140 K N 2.650 123.079 120.400 0.047 0.000 2.379 140 K HA 0.184 4.505 4.320 0.001 0.000 0.284 140 K C 0.185 176.814 176.600 0.049 0.000 1.044 140 K CA 0.335 56.652 56.287 0.051 0.000 0.974 140 K CB 0.544 33.070 32.500 0.044 0.000 0.962 140 K HN 0.629 nan 8.250 nan 0.000 0.474 141 R N 2.030 122.561 120.500 0.050 0.000 2.369 141 R HA 0.217 4.557 4.340 0.001 0.000 0.310 141 R C 0.844 177.170 176.300 0.042 0.000 1.141 141 R CA 0.178 56.306 56.100 0.047 0.000 1.116 141 R CB 0.474 30.804 30.300 0.050 0.000 1.135 141 R HN 0.963 nan 8.270 nan 0.000 0.529 142 G N 4.257 113.083 108.800 0.043 0.000 2.561 142 G HA2 -0.323 3.637 3.960 0.001 0.000 0.289 142 G HA3 -0.323 3.637 3.960 0.001 0.000 0.289 142 G C -1.109 173.811 174.900 0.033 0.000 1.169 142 G CA -0.024 45.098 45.100 0.037 0.000 0.980 142 G HN 0.468 nan 8.290 nan 0.000 0.550 143 P HA 0.160 nan 4.420 nan 0.000 0.219 143 P C 1.203 178.520 177.300 0.027 0.000 1.150 143 P CA 2.181 65.296 63.100 0.025 0.000 0.814 143 P CB -0.299 31.414 31.700 0.021 0.000 0.787 144 G N -0.048 108.770 108.800 0.030 0.000 2.502 144 G HA2 0.364 4.324 3.960 0.001 0.000 0.305 144 G HA3 0.364 4.324 3.960 0.001 0.000 0.305 144 G C -0.533 174.392 174.900 0.042 0.000 1.190 144 G CA -0.275 44.844 45.100 0.031 0.000 0.933 144 G HN 0.006 nan 8.290 nan 0.000 0.503 145 S N -1.068 114.658 115.700 0.044 0.000 2.564 145 S HA 0.634 5.104 4.470 0.001 0.000 0.278 145 S C 0.662 175.310 174.600 0.081 0.000 1.333 145 S CA 0.267 58.506 58.200 0.065 0.000 1.048 145 S CB 1.327 64.561 63.200 0.056 0.000 0.900 145 S HN 1.099 nan 8.310 nan 0.000 0.505 146 G N 0.361 109.234 108.800 0.122 0.000 2.846 146 G HA2 0.756 4.716 3.960 0.001 0.000 0.299 146 G HA3 0.756 4.716 3.960 0.001 0.000 0.299 146 G C -1.754 173.311 174.900 0.274 0.000 1.242 146 G CA -0.402 44.788 45.100 0.150 0.000 0.800 146 G HN 0.499 nan 8.290 nan 0.000 0.538 147 F N -1.796 118.148 119.950 -0.010 0.000 3.090 147 F HA 0.694 5.221 4.527 0.001 0.000 0.324 147 F C -1.147 174.560 175.800 -0.156 0.000 1.189 147 F CA -1.826 56.123 58.000 -0.085 0.000 0.907 147 F CB 0.833 39.888 39.000 0.091 0.000 1.445 147 F HN 0.387 nan 8.300 nan 0.000 0.500 148 F N 1.866 121.612 119.950 -0.341 0.000 2.578 148 F HA 0.129 4.657 4.527 0.001 0.000 0.376 148 F C 1.650 177.426 175.800 -0.040 0.000 1.085 148 F CA 0.668 58.519 58.000 -0.247 0.000 1.260 148 F CB 0.491 39.236 39.000 -0.425 0.000 1.095 148 F HN 0.404 nan 8.300 nan 0.000 0.573 149 S N 1.925 117.687 115.700 0.102 0.000 2.584 149 S HA -0.067 4.404 4.470 0.001 0.000 0.240 149 S C 1.354 175.938 174.600 -0.026 0.000 0.975 149 S CA 0.485 58.712 58.200 0.045 0.000 0.949 149 S CB -0.178 63.020 63.200 -0.003 0.000 0.761 149 S HN 0.602 nan 8.310 nan 0.000 0.536 150 R N -0.045 120.444 120.500 -0.018 0.000 2.509 150 R HA 0.504 4.844 4.340 0.001 0.000 0.297 150 R C -0.122 176.225 176.300 0.078 0.000 0.951 150 R CA -0.046 55.962 56.100 -0.152 0.000 1.103 150 R CB -0.050 30.076 30.300 -0.290 0.000 1.283 150 R HN 0.396 nan 8.270 nan 0.000 0.534 151 L N 0.126 121.463 121.223 0.191 0.000 2.304 151 L HA 0.454 4.794 4.340 0.001 0.000 0.268 151 L C -0.118 176.933 176.870 0.303 0.000 1.010 151 L CA -0.772 54.225 54.840 0.261 0.000 0.813 151 L CB 1.790 44.025 42.059 0.293 0.000 1.315 151 L HN -0.031 nan 8.230 nan 0.000 0.445 152 N N 0.205 119.026 118.700 0.202 0.000 2.577 152 N HA 0.144 4.884 4.740 0.001 0.000 0.275 152 N C -1.548 173.978 175.510 0.026 0.000 1.091 152 N CA -0.632 52.483 53.050 0.109 0.000 0.843 152 N CB 1.038 39.553 38.487 0.045 0.000 1.295 152 N HN 0.436 nan 8.380 nan 0.000 0.530 153 W N 6.129 127.268 121.300 -0.268 0.000 2.419 153 W HA 0.317 4.977 4.660 0.001 0.000 0.312 153 W C -1.433 174.930 176.519 -0.261 0.000 1.323 153 W CA -0.506 56.611 57.345 -0.381 0.000 1.293 153 W CB 0.150 29.143 29.460 -0.779 0.000 1.324 153 W HN 0.352 nan 8.180 nan 0.000 0.512 154 L N 6.257 127.605 121.223 0.207 0.000 2.295 154 L HA 0.481 4.822 4.340 0.001 0.000 0.285 154 L C 0.598 177.596 176.870 0.213 0.000 1.035 154 L CA -0.162 54.696 54.840 0.031 0.000 0.806 154 L CB 1.639 43.608 42.059 -0.150 0.000 1.214 154 L HN 0.368 nan 8.230 nan 0.000 0.426 155 T N 0.439 115.001 114.554 0.013 0.000 2.916 155 T HA 0.523 4.874 4.350 0.001 0.000 0.292 155 T C -0.370 174.337 174.700 0.012 0.000 1.064 155 T CA -1.182 60.935 62.100 0.030 0.000 1.011 155 T CB 1.782 70.491 68.868 -0.264 0.000 1.152 155 T HN 0.523 nan 8.240 nan 0.000 0.510 156 K N 0.207 120.677 120.400 0.115 0.000 2.230 156 K HA 0.376 4.696 4.320 0.001 0.000 0.253 156 K C -0.475 176.106 176.600 -0.033 0.000 1.008 156 K CA -0.434 55.903 56.287 0.083 0.000 0.910 156 K CB 0.425 33.016 32.500 0.151 0.000 0.994 156 K HN 0.374 nan 8.250 nan 0.000 0.495 157 S N 0.715 116.394 115.700 -0.034 0.000 2.498 157 S HA 0.439 4.909 4.470 0.001 0.000 0.324 157 S C 0.489 175.080 174.600 -0.015 0.000 1.071 157 S CA 0.250 58.428 58.200 -0.036 0.000 1.113 157 S CB 0.628 63.804 63.200 -0.040 0.000 0.976 157 S HN 1.004 nan 8.310 nan 0.000 0.462 158 G N 3.853 112.641 108.800 -0.020 0.000 3.099 158 G HA2 -0.341 3.620 3.960 0.001 0.000 0.331 158 G HA3 -0.341 3.620 3.960 0.001 0.000 0.331 158 G C 0.718 175.618 174.900 0.001 0.000 1.216 158 G CA 0.879 45.972 45.100 -0.011 0.000 0.977 158 G HN 1.461 nan 8.290 nan 0.000 0.600 159 S N -0.089 115.618 115.700 0.013 0.000 2.846 159 S HA 0.573 5.043 4.470 0.001 0.000 0.249 159 S C 0.023 174.650 174.600 0.045 0.000 1.028 159 S CA 0.929 59.143 58.200 0.024 0.000 1.043 159 S CB 0.751 63.962 63.200 0.018 0.000 0.990 159 S HN 1.690 nan 8.310 nan 0.000 0.564 160 T N 0.407 114.997 114.554 0.059 0.000 3.041 160 T HA 0.490 4.840 4.350 0.001 0.000 0.321 160 T C -1.947 172.835 174.700 0.137 0.000 1.184 160 T CA -0.497 61.657 62.100 0.088 0.000 1.050 160 T CB 1.362 70.263 68.868 0.055 0.000 1.159 160 T HN 0.167 nan 8.240 nan 0.000 0.469 161 Y N 4.559 124.885 120.300 0.044 0.000 2.363 161 Y HA 0.495 5.046 4.550 0.001 0.000 0.325 161 Y C -2.568 173.364 175.900 0.054 0.000 0.984 161 Y CA -2.239 55.897 58.100 0.061 0.000 1.248 161 Y CB 1.559 40.077 38.460 0.095 0.000 1.116 161 Y HN 0.467 nan 8.280 nan 0.000 0.470 162 P HA 0.108 nan 4.420 nan 0.000 0.282 162 P C -0.626 176.796 177.300 0.204 0.000 1.286 162 P CA -0.210 62.974 63.100 0.140 0.000 0.777 162 P CB 1.206 32.942 31.700 0.060 0.000 1.184 163 V N -1.480 118.514 119.914 0.133 0.000 2.368 163 V HA 0.243 4.364 4.120 0.001 0.000 0.266 163 V C 0.089 176.256 176.094 0.121 0.000 1.045 163 V CA -0.924 61.455 62.300 0.131 0.000 0.899 163 V CB -0.270 31.599 31.823 0.076 0.000 1.006 163 V HN 0.159 nan 8.190 nan 0.000 0.470 164 L N 5.085 126.407 121.223 0.166 0.000 2.453 164 L HA 0.414 4.754 4.340 0.001 0.000 0.272 164 L C 0.342 177.294 176.870 0.136 0.000 1.182 164 L CA 0.653 55.605 54.840 0.187 0.000 0.858 164 L CB 0.330 42.561 42.059 0.286 0.000 1.120 164 L HN 1.027 nan 8.230 nan 0.000 0.474 165 N N 2.302 121.064 118.700 0.103 0.000 2.664 165 N HA 0.505 5.246 4.740 0.001 0.000 0.268 165 N C -1.374 174.145 175.510 0.014 0.000 1.222 165 N CA -0.454 52.625 53.050 0.048 0.000 0.805 165 N CB 0.994 39.495 38.487 0.023 0.000 1.399 165 N HN 0.312 nan 8.380 nan 0.000 0.547 166 V N -0.456 119.465 119.914 0.013 0.000 3.001 166 V HA 0.821 4.942 4.120 0.001 0.000 0.314 166 V C -0.188 175.884 176.094 -0.036 0.000 1.099 166 V CA -0.446 61.823 62.300 -0.052 0.000 0.989 166 V CB 1.772 33.499 31.823 -0.161 0.000 1.040 166 V HN 0.367 nan 8.190 nan 0.000 0.434 167 T N 3.531 118.037 114.554 -0.080 0.000 2.906 167 T HA 0.768 5.118 4.350 0.001 0.000 0.295 167 T C -0.966 173.643 174.700 -0.150 0.000 1.061 167 T CA -0.253 61.794 62.100 -0.087 0.000 1.000 167 T CB 1.484 70.301 68.868 -0.085 0.000 1.103 167 T HN 0.978 nan 8.240 nan 0.000 0.486 168 M N 4.819 124.335 119.600 -0.140 0.000 2.134 168 M HA 0.367 4.847 4.480 0.001 0.000 0.249 168 M C -2.722 173.522 176.300 -0.094 0.000 0.955 168 M CA -1.903 53.284 55.300 -0.187 0.000 1.037 168 M CB 1.670 34.109 32.600 -0.269 0.000 2.110 168 M HN 0.184 nan 8.290 nan 0.000 0.449 169 P HA 0.137 nan 4.420 nan 0.000 0.271 169 P C -0.881 176.375 177.300 -0.074 0.000 1.218 169 P CA -0.064 62.993 63.100 -0.072 0.000 0.780 169 P CB 0.590 32.243 31.700 -0.079 0.000 0.901 170 N N 2.525 121.177 118.700 -0.080 0.000 2.602 170 N HA 0.082 4.822 4.740 0.001 0.000 0.238 170 N C 0.363 175.767 175.510 -0.177 0.000 1.084 170 N CA -0.012 52.950 53.050 -0.147 0.000 0.952 170 N CB -0.939 37.465 38.487 -0.138 0.000 1.244 170 N HN 0.301 nan 8.380 nan 0.000 0.512 171 N N 1.281 119.867 118.700 -0.190 0.000 2.373 171 N HA 0.006 4.747 4.740 0.001 0.000 0.181 171 N C -0.668 174.709 175.510 -0.223 0.000 1.082 171 N CA -0.055 52.896 53.050 -0.165 0.000 0.885 171 N CB 0.438 38.855 38.487 -0.117 0.000 0.977 171 N HN 0.572 nan 8.380 nan 0.000 0.462 172 D N -0.072 120.096 120.400 -0.387 0.000 2.411 172 D HA 0.020 4.660 4.640 0.001 0.000 0.251 172 D C 0.707 176.710 176.300 -0.495 0.000 1.201 172 D CA -0.301 53.375 54.000 -0.539 0.000 0.996 172 D CB 0.435 40.541 40.800 -1.157 0.000 1.101 172 D HN 0.168 nan 8.370 nan 0.000 0.504 173 N N 0.775 119.259 118.700 -0.359 0.000 2.322 173 N HA 0.037 4.777 4.740 0.001 0.000 0.216 173 N C -0.871 174.620 175.510 -0.032 0.000 1.144 173 N CA -0.141 52.830 53.050 -0.132 0.000 0.830 173 N CB -0.254 38.235 38.487 0.004 0.000 1.034 173 N HN 0.346 nan 8.380 nan 0.000 0.484 174 F N -1.436 118.488 119.950 -0.043 0.000 2.650 174 F HA 0.602 5.129 4.527 0.000 0.000 0.320 174 F C -0.524 175.239 175.800 -0.061 0.000 1.091 174 F CA -1.668 56.308 58.000 -0.040 0.000 0.962 174 F CB 0.409 39.392 39.000 -0.028 0.000 1.363 174 F HN -0.350 nan 8.300 nan 0.000 0.482 175 D N 1.109 121.653 120.400 0.240 0.000 2.341 175 D HA 0.304 4.945 4.640 0.001 0.000 0.245 175 D C -0.791 175.621 176.300 0.188 0.000 1.106 175 D CA -0.080 54.005 54.000 0.142 0.000 0.905 175 D CB 1.295 42.168 40.800 0.121 0.000 1.202 175 D HN 0.486 nan 8.370 nan 0.000 0.426 176 K N 1.118 121.550 120.400 0.053 0.000 2.292 176 K HA 0.409 4.729 4.320 0.001 0.000 0.257 176 K C -0.770 175.852 176.600 0.037 0.000 0.940 176 K CA -0.976 55.264 56.287 -0.079 0.000 0.811 176 K CB 2.068 34.303 32.500 -0.441 0.000 1.120 176 K HN 0.182 nan 8.250 nan 0.000 0.428 177 L N 3.919 125.211 121.223 0.116 0.000 2.264 177 L HA 0.364 4.704 4.340 0.001 0.000 0.289 177 L C -1.588 175.444 176.870 0.271 0.000 1.044 177 L CA -0.099 54.886 54.840 0.241 0.000 0.807 177 L CB 0.195 42.389 42.059 0.225 0.000 1.192 177 L HN 0.448 nan 8.230 nan 0.000 0.425 178 Y N 5.699 126.279 120.300 0.467 0.000 2.331 178 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 178 Y C 0.012 176.240 175.900 0.547 0.000 0.992 178 Y CA -0.843 57.573 58.100 0.526 0.000 1.121 178 Y CB 1.391 40.141 38.460 0.483 0.000 1.184 178 Y HN 0.357 nan 8.280 nan 0.000 0.469 179 I N 4.893 125.851 120.570 0.647 0.000 2.331 179 I HA 0.210 4.380 4.170 0.001 0.000 0.292 179 I C -0.331 176.053 176.117 0.446 0.000 0.998 179 I CA -0.854 60.691 61.300 0.407 0.000 1.267 179 I CB 0.196 38.352 38.000 0.260 0.000 1.386 179 I HN 0.768 nan 8.210 nan 0.000 0.476 180 W N 4.929 126.359 121.300 0.216 0.000 3.098 180 W HA 0.837 5.497 4.660 0.000 0.000 0.367 180 W C -0.722 175.874 176.519 0.129 0.000 1.163 180 W CA -1.150 56.279 57.345 0.139 0.000 1.113 180 W CB 1.247 30.773 29.460 0.108 0.000 1.501 180 W HN 0.619 nan 8.180 nan 0.000 0.598 181 G N 0.049 109.145 108.800 0.493 0.000 2.619 181 G HA2 0.635 4.596 3.960 0.001 0.000 0.305 181 G HA3 0.635 4.596 3.960 0.001 0.000 0.305 181 G C -2.454 172.623 174.900 0.294 0.000 1.330 181 G CA -0.964 44.318 45.100 0.302 0.000 0.789 181 G HN 0.771 nan 8.290 nan 0.000 0.487 182 I N -0.441 120.222 120.570 0.154 0.000 2.722 182 I HA 0.481 4.651 4.170 0.001 0.000 0.295 182 I C -1.113 174.948 176.117 -0.093 0.000 1.161 182 I CA -0.957 60.337 61.300 -0.010 0.000 1.032 182 I CB 2.366 40.333 38.000 -0.055 0.000 1.244 182 I HN 0.696 nan 8.210 nan 0.000 0.421 183 H N 6.564 125.478 119.070 -0.260 0.000 2.467 183 H HA 0.386 4.943 4.556 0.001 0.000 0.326 183 H C -1.226 173.998 175.328 -0.174 0.000 1.094 183 H CA -0.516 55.430 56.048 -0.170 0.000 1.253 183 H CB 0.911 30.617 29.762 -0.093 0.000 1.439 183 H HN 0.577 nan 8.280 nan 0.000 0.479 184 H N 6.418 125.345 119.070 -0.239 0.000 2.641 184 H HA 0.207 4.764 4.556 0.001 0.000 0.295 184 H C -2.350 172.797 175.328 -0.302 0.000 1.070 184 H CA -1.738 54.212 56.048 -0.163 0.000 1.257 184 H CB 1.164 30.888 29.762 -0.063 0.000 1.393 184 H HN 0.480 nan 8.280 nan 0.000 0.464 185 P HA -0.068 nan 4.420 nan 0.000 0.269 185 P C 0.998 178.358 177.300 0.100 0.000 1.215 185 P CA 0.082 63.234 63.100 0.087 0.000 0.780 185 P CB 0.947 32.799 31.700 0.254 0.000 0.898 186 S N 0.156 115.935 115.700 0.131 0.000 2.425 186 S HA 0.009 4.480 4.470 0.001 0.000 0.225 186 S C 0.770 175.435 174.600 0.108 0.000 1.024 186 S CA 0.910 59.179 58.200 0.115 0.000 0.951 186 S CB -0.854 62.426 63.200 0.135 0.000 0.796 186 S HN 0.619 nan 8.310 nan 0.000 0.498 187 T N -1.459 113.166 114.554 0.117 0.000 2.916 187 T HA 0.485 4.836 4.350 0.001 0.000 0.292 187 T C 0.326 175.085 174.700 0.097 0.000 1.055 187 T CA -0.869 61.289 62.100 0.097 0.000 1.009 187 T CB 1.393 70.316 68.868 0.091 0.000 1.118 187 T HN -0.062 nan 8.240 nan 0.000 0.497 188 N N 0.151 118.898 118.700 0.078 0.000 2.289 188 N HA -0.136 4.605 4.740 0.001 0.000 0.184 188 N C 1.656 177.208 175.510 0.069 0.000 1.016 188 N CA 0.956 54.050 53.050 0.073 0.000 0.872 188 N CB -0.177 38.343 38.487 0.056 0.000 0.973 188 N HN 0.760 nan 8.380 nan 0.000 0.433 189 Q N 0.922 120.761 119.800 0.064 0.000 2.083 189 Q HA -0.125 4.215 4.340 0.001 0.000 0.198 189 Q C 1.673 177.707 176.000 0.058 0.000 0.969 189 Q CA 1.123 56.958 55.803 0.053 0.000 0.838 189 Q CB -0.089 28.678 28.738 0.048 0.000 0.900 189 Q HN 0.429 nan 8.270 nan 0.000 0.436 190 E N -0.041 120.209 120.200 0.083 0.000 2.110 190 E HA -0.266 4.085 4.350 0.001 0.000 0.193 190 E C 1.985 178.640 176.600 0.091 0.000 0.988 190 E CA 1.317 57.774 56.400 0.095 0.000 0.804 190 E CB 0.097 29.892 29.700 0.158 0.000 0.745 190 E HN 0.249 nan 8.360 nan 0.000 0.458 191 Q N 0.436 120.318 119.800 0.137 0.000 2.002 191 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 191 Q C 2.159 178.226 176.000 0.110 0.000 0.988 191 Q CA 3.250 59.168 55.803 0.192 0.000 0.843 191 Q CB -0.841 27.995 28.738 0.163 0.000 0.908 191 Q HN 0.403 nan 8.270 nan 0.000 0.420 192 T N -2.330 112.262 114.554 0.064 0.000 2.821 192 T HA -0.051 4.300 4.350 0.001 0.000 0.267 192 T C 2.100 176.796 174.700 -0.008 0.000 1.046 192 T CA 1.326 63.448 62.100 0.036 0.000 1.139 192 T CB -0.645 68.244 68.868 0.036 0.000 0.871 192 T HN 0.216 nan 8.240 nan 0.000 0.454 193 S N 1.530 117.214 115.700 -0.027 0.000 2.383 193 S HA 0.005 4.476 4.470 0.001 0.000 0.229 193 S C 1.815 176.329 174.600 -0.145 0.000 1.030 193 S CA 0.984 59.147 58.200 -0.062 0.000 1.002 193 S CB -0.433 62.738 63.200 -0.047 0.000 0.829 193 S HN 0.224 nan 8.310 nan 0.000 0.467 194 L N -0.727 120.332 121.223 -0.273 0.000 2.200 194 L HA 0.223 4.563 4.340 0.001 0.000 0.200 194 L C 1.041 177.584 176.870 -0.545 0.000 1.072 194 L CA 1.537 56.026 54.840 -0.585 0.000 0.787 194 L CB -0.492 40.984 42.059 -0.972 0.000 0.957 194 L HN 0.308 nan 8.230 nan 0.000 0.459 195 Y N -2.750 117.570 120.300 0.034 0.000 2.557 195 Y HA 0.417 4.967 4.550 0.001 0.000 0.247 195 Y C 1.521 177.395 175.900 -0.042 0.000 1.164 195 Y CA -0.109 57.958 58.100 -0.055 0.000 1.218 195 Y CB 0.189 38.477 38.460 -0.287 0.000 1.210 195 Y HN -0.180 nan 8.280 nan 0.000 0.529 196 V N -1.475 118.491 119.914 0.086 0.000 0.550 196 V HA -0.476 3.644 4.120 0.001 0.000 0.092 196 V C 0.884 177.013 176.094 0.058 0.000 2.065 196 V CA 1.849 64.193 62.300 0.073 0.000 3.496 196 V CB -1.220 30.668 31.823 0.108 0.000 0.788 196 V HN 0.430 nan 8.190 nan 0.000 0.820 197 Q N -0.389 119.437 119.800 0.044 0.000 2.432 197 Q HA 0.522 4.863 4.340 0.001 0.000 0.264 197 Q C 1.160 177.179 176.000 0.032 0.000 1.035 197 Q CA 0.547 56.364 55.803 0.024 0.000 0.908 197 Q CB 0.778 29.509 28.738 -0.011 0.000 1.280 197 Q HN 0.716 nan 8.270 nan 0.000 0.455 198 A N 1.590 124.427 122.820 0.027 0.000 2.014 198 A HA -0.008 4.313 4.320 0.001 0.000 0.218 198 A C 0.233 177.835 177.584 0.029 0.000 1.163 198 A CA 0.795 52.853 52.037 0.034 0.000 0.652 198 A CB 0.419 19.435 19.000 0.028 0.000 0.808 198 A HN 0.485 nan 8.150 nan 0.000 0.449 199 S N -0.959 114.745 115.700 0.006 0.000 2.736 199 S HA 0.554 5.024 4.470 0.001 0.000 0.285 199 S C 0.218 174.787 174.600 -0.053 0.000 1.163 199 S CA -0.449 57.744 58.200 -0.011 0.000 1.025 199 S CB 1.495 64.691 63.200 -0.006 0.000 1.030 199 S HN 0.623 nan 8.310 nan 0.000 0.486 200 G N 1.489 110.231 108.800 -0.097 0.000 2.588 200 G HA2 0.676 4.636 3.960 0.001 0.000 0.278 200 G HA3 0.676 4.636 3.960 0.001 0.000 0.278 200 G C -0.400 174.420 174.900 -0.133 0.000 1.307 200 G CA -0.498 44.496 45.100 -0.177 0.000 1.016 200 G HN 0.661 nan 8.290 nan 0.000 0.503 201 R N -1.673 118.739 120.500 -0.148 0.000 2.604 201 R HA 0.437 4.778 4.340 0.001 0.000 0.261 201 R C -2.284 173.938 176.300 -0.130 0.000 1.080 201 R CA -0.474 55.559 56.100 -0.113 0.000 0.917 201 R CB 1.943 32.195 30.300 -0.079 0.000 1.252 201 R HN 0.422 nan 8.270 nan 0.000 0.456 202 V N 2.630 122.463 119.914 -0.134 0.000 2.531 202 V HA 0.496 4.616 4.120 0.001 0.000 0.301 202 V C -0.632 175.344 176.094 -0.196 0.000 1.034 202 V CA -0.574 61.620 62.300 -0.177 0.000 0.865 202 V CB 2.227 33.945 31.823 -0.176 0.000 0.995 202 V HN 0.809 nan 8.190 nan 0.000 0.424 203 T N 4.225 118.648 114.554 -0.218 0.000 2.815 203 T HA 0.567 4.918 4.350 0.001 0.000 0.289 203 T C -0.570 173.953 174.700 -0.295 0.000 1.000 203 T CA -0.382 61.599 62.100 -0.199 0.000 0.958 203 T CB 1.529 70.324 68.868 -0.120 0.000 0.944 203 T HN 0.319 nan 8.240 nan 0.000 0.442 204 V N 4.118 123.814 119.914 -0.363 0.000 2.409 204 V HA 0.752 4.872 4.120 0.001 0.000 0.291 204 V C -0.023 175.965 176.094 -0.175 0.000 1.020 204 V CA -0.568 61.484 62.300 -0.413 0.000 0.848 204 V CB 1.541 32.858 31.823 -0.843 0.000 0.990 204 V HN 1.075 nan 8.190 nan 0.000 0.430 205 S N 2.871 118.493 115.700 -0.130 0.000 2.661 205 S HA 0.945 5.416 4.470 0.001 0.000 0.285 205 S C -0.432 174.142 174.600 -0.044 0.000 1.138 205 S CA -0.541 57.621 58.200 -0.064 0.000 0.855 205 S CB 2.466 65.630 63.200 -0.059 0.000 1.136 205 S HN 0.852 nan 8.310 nan 0.000 0.484 206 T N -1.775 112.768 114.554 -0.018 0.000 2.804 206 T HA 0.552 4.902 4.350 0.001 0.000 0.290 206 T C 0.553 175.249 174.700 -0.007 0.000 1.099 206 T CA -1.146 60.951 62.100 -0.006 0.000 1.011 206 T CB 1.390 70.272 68.868 0.023 0.000 1.291 206 T HN 0.540 nan 8.240 nan 0.000 0.523 207 R N -0.220 120.276 120.500 -0.006 0.000 2.148 207 R HA 0.023 4.363 4.340 0.001 0.000 0.227 207 R C 2.362 178.662 176.300 -0.000 0.000 1.103 207 R CA 0.766 56.862 56.100 -0.007 0.000 0.983 207 R CB -0.098 30.198 30.300 -0.008 0.000 0.874 207 R HN 0.425 nan 8.270 nan 0.000 0.451 208 R N 0.414 120.919 120.500 0.008 0.000 2.093 208 R HA 0.047 4.387 4.340 0.001 0.000 0.224 208 R C 1.342 177.649 176.300 0.011 0.000 1.101 208 R CA 0.992 57.100 56.100 0.013 0.000 0.979 208 R CB -0.195 30.120 30.300 0.025 0.000 0.877 208 R HN 0.211 nan 8.270 nan 0.000 0.441 209 S N -0.202 115.503 115.700 0.010 0.000 2.638 209 S HA 0.547 5.017 4.470 0.001 0.000 0.274 209 S C -1.250 173.348 174.600 -0.003 0.000 1.157 209 S CA -1.031 57.172 58.200 0.004 0.000 0.826 209 S CB 2.486 65.690 63.200 0.007 0.000 1.139 209 S HN 0.177 nan 8.310 nan 0.000 0.474 210 Q N -0.138 119.658 119.800 -0.008 0.000 2.416 210 Q HA 0.713 5.053 4.340 0.001 0.000 0.281 210 Q C -1.922 174.073 176.000 -0.009 0.000 1.067 210 Q CA -1.012 54.781 55.803 -0.017 0.000 0.809 210 Q CB 1.881 30.604 28.738 -0.025 0.000 1.418 210 Q HN 0.778 nan 8.270 nan 0.000 0.411 211 Q N 0.454 120.249 119.800 -0.009 0.000 2.284 211 Q HA 0.614 4.954 4.340 0.001 0.000 0.269 211 Q C -1.310 174.676 176.000 -0.024 0.000 1.026 211 Q CA -0.851 54.957 55.803 0.009 0.000 0.831 211 Q CB 2.257 31.041 28.738 0.078 0.000 1.322 211 Q HN 0.642 nan 8.270 nan 0.000 0.419 212 T N 2.984 117.515 114.554 -0.037 0.000 2.824 212 T HA 0.660 5.010 4.350 0.001 0.000 0.282 212 T C -0.702 173.960 174.700 -0.064 0.000 0.993 212 T CA -0.400 61.662 62.100 -0.063 0.000 0.967 212 T CB 0.768 69.603 68.868 -0.055 0.000 0.960 212 T HN 0.447 nan 8.240 nan 0.000 0.441 213 I N 3.660 124.176 120.570 -0.089 0.000 2.569 213 I HA 0.552 4.722 4.170 0.001 0.000 0.296 213 I C -0.181 175.894 176.117 -0.069 0.000 1.028 213 I CA -0.995 60.250 61.300 -0.091 0.000 1.082 213 I CB 1.858 39.732 38.000 -0.210 0.000 1.264 213 I HN 0.597 nan 8.210 nan 0.000 0.429 214 I N 3.844 124.395 120.570 -0.032 0.000 2.441 214 I HA 0.695 4.866 4.170 0.001 0.000 0.295 214 I C -2.575 173.534 176.117 -0.014 0.000 0.994 214 I CA -2.050 59.229 61.300 -0.035 0.000 1.144 214 I CB 1.913 39.906 38.000 -0.012 0.000 1.314 214 I HN 0.297 nan 8.210 nan 0.000 0.445 215 P HA 0.189 nan 4.420 nan 0.000 0.273 215 P C -1.372 176.026 177.300 0.163 0.000 1.250 215 P CA -0.337 62.715 63.100 -0.080 0.000 0.793 215 P CB 0.525 32.124 31.700 -0.169 0.000 1.011 216 N N 0.082 119.055 118.700 0.455 0.000 2.504 216 N HA 0.393 5.134 4.740 0.001 0.000 0.280 216 N C -0.477 175.139 175.510 0.177 0.000 1.052 216 N CA -0.570 52.624 53.050 0.239 0.000 0.887 216 N CB 1.204 39.779 38.487 0.146 0.000 1.323 216 N HN 0.308 nan 8.380 nan 0.000 0.509 217 I N 1.759 122.397 120.570 0.113 0.000 2.575 217 I HA 0.559 4.729 4.170 0.001 0.000 0.285 217 I C 1.007 177.165 176.117 0.068 0.000 1.085 217 I CA 0.279 61.637 61.300 0.096 0.000 1.403 217 I CB 0.884 38.936 38.000 0.086 0.000 1.409 217 I HN 0.677 nan 8.210 nan 0.000 0.557 218 G N 2.946 111.785 108.800 0.065 0.000 2.352 218 G HA2 0.098 4.058 3.960 0.001 0.000 0.303 218 G HA3 0.098 4.058 3.960 0.001 0.000 0.303 218 G C -1.289 173.642 174.900 0.053 0.000 1.593 218 G CA -0.924 44.205 45.100 0.050 0.000 0.963 218 G HN 0.488 nan 8.290 nan 0.000 0.685 219 S N 0.741 116.475 115.700 0.057 0.000 2.510 219 S HA 0.578 5.048 4.470 0.001 0.000 0.279 219 S C 0.620 175.252 174.600 0.054 0.000 1.284 219 S CA -0.229 58.013 58.200 0.071 0.000 1.059 219 S CB 1.092 64.338 63.200 0.077 0.000 0.901 219 S HN 0.651 nan 8.310 nan 0.000 0.491 220 R N 1.817 122.354 120.500 0.062 0.000 2.902 220 R HA 0.554 4.894 4.340 0.001 0.000 0.258 220 R C -2.834 173.515 176.300 0.082 0.000 1.071 220 R CA -2.262 53.864 56.100 0.044 0.000 1.024 220 R CB 0.180 30.490 30.300 0.017 0.000 1.184 220 R HN 0.326 nan 8.270 nan 0.000 0.492 221 P HA -0.104 nan 4.420 nan 0.000 0.268 221 P C -0.820 176.587 177.300 0.177 0.000 1.205 221 P CA -0.141 63.029 63.100 0.116 0.000 0.771 221 P CB 0.447 32.189 31.700 0.070 0.000 0.858 222 W N 4.398 125.690 121.300 -0.013 0.000 2.417 222 W HA 0.167 4.828 4.660 0.001 0.000 0.332 222 W C -1.291 175.213 176.519 -0.024 0.000 1.413 222 W CA 0.604 57.940 57.345 -0.015 0.000 1.299 222 W CB 0.367 29.821 29.460 -0.010 0.000 1.304 222 W HN 0.067 nan 8.180 nan 0.000 0.565 223 V N 7.741 127.598 119.914 -0.095 0.000 2.569 223 V HA 0.168 4.288 4.120 0.001 0.000 0.301 223 V C 0.317 176.247 176.094 -0.273 0.000 1.044 223 V CA -1.016 61.219 62.300 -0.107 0.000 0.874 223 V CB 1.680 33.456 31.823 -0.079 0.000 1.002 223 V HN 0.623 nan 8.190 nan 0.000 0.424 224 R N 3.676 124.058 120.500 -0.197 0.000 3.405 224 R HA -0.209 4.131 4.340 0.001 0.000 0.258 224 R C 1.181 177.242 176.300 -0.399 0.000 1.030 224 R CA 1.325 57.299 56.100 -0.210 0.000 0.691 224 R CB -1.348 28.862 30.300 -0.150 0.000 1.093 224 R HN 1.845 nan 8.270 nan 0.000 0.448 225 G N -1.399 106.957 108.800 -0.741 0.000 2.153 225 G HA2 -0.330 3.631 3.960 0.001 0.000 0.252 225 G HA3 -0.330 3.631 3.960 0.001 0.000 0.252 225 G C -0.287 173.734 174.900 -1.465 0.000 0.994 225 G CA 0.599 44.964 45.100 -1.224 0.000 0.698 225 G HN 0.377 nan 8.290 nan 0.000 0.521 226 Q N -0.478 118.659 119.800 -1.106 0.000 2.375 226 Q HA 0.659 4.999 4.340 0.001 0.000 0.271 226 Q C 0.561 176.311 176.000 -0.416 0.000 1.074 226 Q CA -0.004 55.398 55.803 -0.668 0.000 0.808 226 Q CB 1.842 30.227 28.738 -0.589 0.000 1.327 226 Q HN 0.537 nan 8.270 nan 0.000 0.441 227 S N -1.326 114.283 115.700 -0.151 0.000 2.629 227 S HA 0.254 4.724 4.470 0.001 0.000 0.236 227 S C 0.415 175.050 174.600 0.059 0.000 1.010 227 S CA -0.418 57.805 58.200 0.038 0.000 0.981 227 S CB 0.470 63.785 63.200 0.191 0.000 0.919 227 S HN 0.335 nan 8.310 nan 0.000 0.514 228 S N 1.685 117.429 115.700 0.074 0.000 2.687 228 S HA 0.783 5.253 4.470 0.001 0.000 0.283 228 S C -0.227 174.475 174.600 0.170 0.000 1.170 228 S CA -0.781 57.492 58.200 0.123 0.000 1.008 228 S CB 1.041 64.382 63.200 0.235 0.000 1.026 228 S HN 0.267 nan 8.310 nan 0.000 0.541 229 R N 0.456 121.068 120.500 0.187 0.000 2.771 229 R HA 0.624 4.964 4.340 0.001 0.000 0.274 229 R C -0.893 175.620 176.300 0.355 0.000 0.987 229 R CA -0.674 55.593 56.100 0.279 0.000 0.908 229 R CB 1.078 31.464 30.300 0.144 0.000 1.213 229 R HN 0.776 nan 8.270 nan 0.000 0.468 230 I N -1.569 119.236 120.570 0.393 0.000 2.562 230 I HA 0.706 4.876 4.170 0.001 0.000 0.301 230 I C -0.753 175.531 176.117 0.278 0.000 1.003 230 I CA -0.440 61.025 61.300 0.275 0.000 1.127 230 I CB 2.595 40.684 38.000 0.148 0.000 1.304 230 I HN 0.305 nan 8.210 nan 0.000 0.446 231 S N 6.008 121.858 115.700 0.250 0.000 2.472 231 S HA 0.615 5.085 4.470 0.001 0.000 0.303 231 S C -0.260 174.361 174.600 0.034 0.000 1.099 231 S CA -0.639 57.661 58.200 0.168 0.000 1.077 231 S CB 1.454 64.812 63.200 0.264 0.000 1.031 231 S HN 0.399 nan 8.310 nan 0.000 0.487 232 I N 2.753 123.236 120.570 -0.144 0.000 2.499 232 I HA 0.452 4.622 4.170 0.001 0.000 0.296 232 I C -0.593 175.178 176.117 -0.576 0.000 0.992 232 I CA -0.342 60.814 61.300 -0.239 0.000 1.297 232 I CB 0.461 38.346 38.000 -0.192 0.000 1.410 232 I HN 0.641 nan 8.210 nan 0.000 0.507 233 Y N 3.766 123.740 120.300 -0.542 0.000 2.638 233 Y HA 0.586 5.136 4.550 0.000 0.000 0.339 233 Y C -0.447 175.074 175.900 -0.632 0.000 1.084 233 Y CA -0.726 56.898 58.100 -0.794 0.000 1.068 233 Y CB 2.013 39.473 38.460 -1.668 0.000 1.294 233 Y HN 0.539 nan 8.280 nan 0.000 0.480 234 W N -0.460 120.645 121.300 -0.326 0.000 3.127 234 W HA 0.743 5.403 4.660 0.000 0.000 0.330 234 W C -2.056 174.585 176.519 0.204 0.000 1.187 234 W CA -1.134 56.179 57.345 -0.053 0.000 1.198 234 W CB 1.392 30.824 29.460 -0.047 0.000 1.408 234 W HN 0.427 nan 8.180 nan 0.000 0.529 235 T N 3.317 118.223 114.554 0.587 0.000 2.949 235 T HA 0.414 4.764 4.350 0.001 0.000 0.300 235 T C -0.316 174.697 174.700 0.521 0.000 0.988 235 T CA -0.458 61.923 62.100 0.467 0.000 0.993 235 T CB 1.438 70.606 68.868 0.501 0.000 0.984 235 T HN 0.290 nan 8.240 nan 0.000 0.442 236 I N 3.065 123.901 120.570 0.444 0.000 2.395 236 I HA 0.391 4.561 4.170 0.001 0.000 0.289 236 I C -0.237 176.050 176.117 0.284 0.000 1.023 236 I CA -0.706 60.815 61.300 0.368 0.000 1.350 236 I CB 1.225 39.426 38.000 0.334 0.000 1.409 236 I HN 0.252 nan 8.210 nan 0.000 0.507 237 V N 6.708 126.782 119.914 0.267 0.000 2.409 237 V HA 0.286 4.406 4.120 0.001 0.000 0.291 237 V C 0.124 176.280 176.094 0.104 0.000 1.020 237 V CA -0.876 61.544 62.300 0.200 0.000 0.848 237 V CB 1.544 33.543 31.823 0.294 0.000 0.990 237 V HN 0.592 nan 8.190 nan 0.000 0.430 238 K N 5.779 126.221 120.400 0.069 0.000 2.219 238 K HA 0.374 4.694 4.320 0.001 0.000 0.258 238 K C -2.582 174.005 176.600 -0.022 0.000 1.008 238 K CA -1.611 54.695 56.287 0.031 0.000 0.928 238 K CB 0.463 32.983 32.500 0.033 0.000 0.983 238 K HN 0.341 nan 8.250 nan 0.000 0.484 239 P HA 0.051 nan 4.420 nan 0.000 0.267 239 P C 0.041 177.299 177.300 -0.070 0.000 1.205 239 P CA 0.756 63.795 63.100 -0.102 0.000 0.765 239 P CB 0.710 32.351 31.700 -0.098 0.000 0.828 240 G N 1.464 110.214 108.800 -0.084 0.000 2.179 240 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 240 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 240 G C 0.270 175.144 174.900 -0.043 0.000 0.977 240 G CA 0.062 45.126 45.100 -0.060 0.000 0.641 240 G HN 0.561 nan 8.290 nan 0.000 0.533 241 D N -0.397 119.982 120.400 -0.035 0.000 2.529 241 D HA 0.702 5.342 4.640 0.001 0.000 0.273 241 D C 0.663 176.949 176.300 -0.023 0.000 1.197 241 D CA 0.456 54.445 54.000 -0.018 0.000 1.070 241 D CB 1.794 42.597 40.800 0.005 0.000 1.134 241 D HN 0.881 nan 8.370 nan 0.000 0.590 242 V N -0.892 119.010 119.914 -0.020 0.000 2.962 242 V HA 0.638 4.758 4.120 0.001 0.000 0.313 242 V C -0.952 175.122 176.094 -0.033 0.000 1.099 242 V CA -1.060 61.220 62.300 -0.032 0.000 0.971 242 V CB 1.643 33.439 31.823 -0.045 0.000 1.028 242 V HN 0.401 nan 8.190 nan 0.000 0.430 243 L N 3.469 124.655 121.223 -0.061 0.000 2.309 243 L HA 0.816 5.156 4.340 0.001 0.000 0.282 243 L C -0.515 176.300 176.870 -0.092 0.000 1.036 243 L CA -0.034 54.744 54.840 -0.104 0.000 0.806 243 L CB 1.714 43.620 42.059 -0.254 0.000 1.220 243 L HN 0.665 nan 8.230 nan 0.000 0.429 244 V N 6.567 126.426 119.914 -0.092 0.000 2.357 244 V HA 0.383 4.503 4.120 0.001 0.000 0.281 244 V C -0.112 175.923 176.094 -0.098 0.000 1.015 244 V CA -0.598 61.659 62.300 -0.073 0.000 0.827 244 V CB 1.269 33.055 31.823 -0.061 0.000 1.018 244 V HN 0.528 nan 8.190 nan 0.000 0.432 245 I N 4.533 125.064 120.570 -0.065 0.000 2.395 245 I HA 0.411 4.582 4.170 0.001 0.000 0.289 245 I C 0.145 176.241 176.117 -0.035 0.000 1.023 245 I CA 0.264 61.502 61.300 -0.102 0.000 1.350 245 I CB 1.227 39.243 38.000 0.026 0.000 1.409 245 I HN 0.613 nan 8.210 nan 0.000 0.507 246 N N 4.286 122.935 118.700 -0.086 0.000 2.397 246 N HA 0.348 5.089 4.740 0.001 0.000 0.291 246 N C -1.755 173.727 175.510 -0.046 0.000 1.065 246 N CA -0.039 52.993 53.050 -0.030 0.000 0.884 246 N CB 2.292 40.752 38.487 -0.044 0.000 1.551 246 N HN 0.678 nan 8.380 nan 0.000 0.487 247 S N 2.118 117.827 115.700 0.015 0.000 2.547 247 S HA 0.384 4.855 4.470 0.001 0.000 0.270 247 S C -1.068 173.579 174.600 0.079 0.000 1.150 247 S CA -0.660 57.542 58.200 0.003 0.000 0.850 247 S CB 0.711 63.900 63.200 -0.017 0.000 1.118 247 S HN 0.678 nan 8.310 nan 0.000 0.461 248 N N 1.743 120.446 118.700 0.006 0.000 2.365 248 N HA 0.393 5.133 4.740 0.001 0.000 0.257 248 N C 0.008 175.342 175.510 -0.293 0.000 1.287 248 N CA 0.167 53.233 53.050 0.028 0.000 0.882 248 N CB 0.862 39.359 38.487 0.017 0.000 1.250 248 N HN 1.018 nan 8.380 nan 0.000 0.507 249 G N 0.441 108.944 108.800 -0.496 0.000 2.368 249 G HA2 0.204 4.165 3.960 0.001 0.000 0.301 249 G HA3 0.204 4.165 3.960 0.001 0.000 0.301 249 G C -0.715 173.769 174.900 -0.694 0.000 1.640 249 G CA -0.578 43.988 45.100 -0.890 0.000 0.941 249 G HN 0.057 nan 8.290 nan 0.000 0.695 250 N N -1.901 116.094 118.700 -1.175 0.000 2.778 250 N HA -0.167 4.573 4.740 0.001 0.000 0.249 250 N C 0.503 175.757 175.510 -0.427 0.000 1.069 250 N CA 1.086 53.518 53.050 -1.030 0.000 0.831 250 N CB -0.901 37.213 38.487 -0.621 0.000 1.142 250 N HN 0.766 nan 8.380 nan 0.000 0.573 251 L N 1.313 122.388 121.223 -0.247 0.000 2.367 251 L HA 0.219 4.559 4.340 0.001 0.000 0.275 251 L C -0.142 176.668 176.870 -0.100 0.000 1.129 251 L CA 0.059 54.819 54.840 -0.134 0.000 0.839 251 L CB 0.281 42.257 42.059 -0.138 0.000 1.133 251 L HN 0.055 nan 8.230 nan 0.000 0.453 252 I N 5.608 126.144 120.570 -0.057 0.000 2.388 252 I HA 0.266 4.436 4.170 0.001 0.000 0.281 252 I C 0.783 176.892 176.117 -0.013 0.000 1.046 252 I CA -0.427 60.849 61.300 -0.040 0.000 1.187 252 I CB 0.574 38.577 38.000 0.005 0.000 1.351 252 I HN 0.556 nan 8.210 nan 0.000 0.472 253 A N 9.875 132.589 122.820 -0.177 0.000 2.366 253 A HA 0.624 4.944 4.320 0.001 0.000 0.249 253 A C -2.246 175.324 177.584 -0.022 0.000 1.084 253 A CA -0.847 51.031 52.037 -0.265 0.000 0.794 253 A CB -0.236 18.279 19.000 -0.808 0.000 1.034 253 A HN 0.449 nan 8.150 nan 0.000 0.491 254 P HA 0.294 nan 4.420 nan 0.000 0.282 254 P C -0.448 176.977 177.300 0.208 0.000 1.249 254 P CA -0.345 62.875 63.100 0.200 0.000 0.806 254 P CB 1.006 32.895 31.700 0.315 0.000 0.984 255 R N 1.252 122.011 120.500 0.431 0.000 2.359 255 R HA 0.409 4.750 4.340 0.001 0.000 0.231 255 R C 1.077 177.775 176.300 0.663 0.000 0.913 255 R CA 0.099 56.513 56.100 0.522 0.000 1.075 255 R CB 0.174 30.734 30.300 0.433 0.000 1.087 255 R HN 0.761 nan 8.270 nan 0.000 0.515 256 G N 0.481 109.659 108.800 0.630 0.000 2.334 256 G HA2 -0.036 3.925 3.960 0.001 0.000 0.249 256 G HA3 -0.036 3.925 3.960 0.001 0.000 0.249 256 G C -1.848 172.973 174.900 -0.131 0.000 1.327 256 G CA -0.743 44.499 45.100 0.236 0.000 0.979 256 G HN 0.175 nan 8.290 nan 0.000 0.471 257 Y N -1.125 118.679 120.300 -0.827 0.000 2.602 257 Y HA 0.873 5.423 4.550 0.001 0.000 0.342 257 Y C -1.041 174.395 175.900 -0.772 0.000 1.029 257 Y CA -2.223 55.444 58.100 -0.721 0.000 1.080 257 Y CB 1.295 39.313 38.460 -0.737 0.000 1.284 257 Y HN 0.459 nan 8.280 nan 0.000 0.485 258 F N 1.624 121.579 119.950 0.008 0.000 2.422 258 F HA 0.523 5.050 4.527 0.001 0.000 0.333 258 F C 0.166 176.055 175.800 0.149 0.000 1.095 258 F CA -0.854 57.191 58.000 0.075 0.000 1.038 258 F CB 1.742 40.821 39.000 0.131 0.000 1.156 258 F HN 0.353 nan 8.300 nan 0.000 0.483 259 K N 3.267 123.803 120.400 0.225 0.000 2.185 259 K HA 0.460 4.781 4.320 0.001 0.000 0.271 259 K C -0.533 176.110 176.600 0.072 0.000 1.013 259 K CA -0.320 56.032 56.287 0.107 0.000 0.943 259 K CB 0.865 33.291 32.500 -0.123 0.000 0.998 259 K HN 0.560 nan 8.250 nan 0.000 0.468 260 M N 2.792 122.417 119.600 0.041 0.000 2.268 260 M HA 0.339 4.819 4.480 0.001 0.000 0.344 260 M C -0.103 176.178 176.300 -0.032 0.000 1.106 260 M CA -0.414 54.894 55.300 0.013 0.000 1.010 260 M CB 1.680 34.306 32.600 0.043 0.000 1.649 260 M HN 0.409 nan 8.290 nan 0.000 0.443 261 R N 0.520 120.981 120.500 -0.065 0.000 2.856 261 R HA 0.685 5.025 4.340 0.001 0.000 0.258 261 R C -0.370 175.897 176.300 -0.056 0.000 1.066 261 R CA -0.683 55.373 56.100 -0.073 0.000 1.045 261 R CB 1.950 32.181 30.300 -0.114 0.000 1.178 261 R HN 0.679 nan 8.270 nan 0.000 0.499 262 T N -1.351 113.178 114.554 -0.042 0.000 2.807 262 T HA 0.798 5.149 4.350 0.001 0.000 0.279 262 T C 0.059 174.740 174.700 -0.031 0.000 0.993 262 T CA -0.704 61.379 62.100 -0.029 0.000 0.970 262 T CB 1.970 70.832 68.868 -0.011 0.000 0.950 262 T HN 0.785 nan 8.240 nan 0.000 0.441 263 G N 1.873 110.658 108.800 -0.026 0.000 2.428 263 G HA2 0.394 4.354 3.960 0.001 0.000 0.305 263 G HA3 0.394 4.354 3.960 0.001 0.000 0.305 263 G C -0.669 174.238 174.900 0.011 0.000 1.260 263 G CA -0.624 44.467 45.100 -0.015 0.000 0.853 263 G HN 0.830 nan 8.290 nan 0.000 0.480 264 K N -0.109 120.313 120.400 0.037 0.000 2.665 264 K HA 0.400 4.720 4.320 0.001 0.000 0.214 264 K C 0.132 176.851 176.600 0.198 0.000 1.032 264 K CA 0.083 56.419 56.287 0.081 0.000 1.198 264 K CB 0.043 32.584 32.500 0.070 0.000 0.941 264 K HN 0.183 nan 8.250 nan 0.000 0.491 265 S N 0.229 116.005 115.700 0.127 0.000 2.585 265 S HA 0.405 4.875 4.470 0.001 0.000 0.277 265 S C -0.564 174.164 174.600 0.212 0.000 1.241 265 S CA -0.801 57.492 58.200 0.155 0.000 1.041 265 S CB 1.699 64.879 63.200 -0.032 0.000 0.987 265 S HN 0.352 nan 8.310 nan 0.000 0.512 266 S N 0.418 116.255 115.700 0.229 0.000 2.672 266 S HA 0.695 5.165 4.470 0.001 0.000 0.271 266 S C -1.598 173.056 174.600 0.090 0.000 1.171 266 S CA -0.721 57.575 58.200 0.159 0.000 0.817 266 S CB 0.920 64.236 63.200 0.193 0.000 1.150 266 S HN 0.682 nan 8.310 nan 0.000 0.478 267 I N 1.804 122.381 120.570 0.011 0.000 2.846 267 I HA 0.718 4.888 4.170 0.001 0.000 0.307 267 I C -1.111 174.982 176.117 -0.039 0.000 1.053 267 I CA -0.955 60.317 61.300 -0.046 0.000 1.050 267 I CB 1.788 39.706 38.000 -0.137 0.000 1.239 267 I HN 0.799 nan 8.210 nan 0.000 0.439 268 M N 5.579 125.158 119.600 -0.035 0.000 2.378 268 M HA 0.497 4.977 4.480 0.001 0.000 0.289 268 M C -1.629 174.659 176.300 -0.019 0.000 1.136 268 M CA -0.633 54.650 55.300 -0.028 0.000 0.917 268 M CB 2.239 34.814 32.600 -0.041 0.000 1.669 268 M HN 0.508 nan 8.290 nan 0.000 0.461 269 R N 2.314 122.805 120.500 -0.015 0.000 2.265 269 R HA 0.641 4.982 4.340 0.001 0.000 0.319 269 R C -0.971 175.321 176.300 -0.013 0.000 1.006 269 R CA -0.401 55.692 56.100 -0.011 0.000 0.880 269 R CB 1.723 32.017 30.300 -0.011 0.000 1.077 269 R HN 0.661 nan 8.270 nan 0.000 0.454 270 S N 0.949 116.641 115.700 -0.014 0.000 2.543 270 S HA 0.181 4.651 4.470 0.001 0.000 0.274 270 S C -1.033 173.561 174.600 -0.010 0.000 1.149 270 S CA -0.826 57.367 58.200 -0.012 0.000 0.866 270 S CB 1.543 64.734 63.200 -0.014 0.000 1.111 270 S HN 0.599 nan 8.310 nan 0.000 0.457 271 D N 1.855 122.252 120.400 -0.004 0.000 2.431 271 D HA 0.313 4.953 4.640 0.001 0.000 0.213 271 D C 0.685 176.985 176.300 -0.000 0.000 1.130 271 D CA 0.113 54.112 54.000 -0.001 0.000 0.834 271 D CB 0.978 41.780 40.800 0.005 0.000 0.985 271 D HN 0.680 nan 8.370 nan 0.000 0.504 272 A N 2.524 125.343 122.820 -0.001 0.000 2.462 272 A HA 0.338 4.658 4.320 0.001 0.000 0.243 272 A C -2.121 175.463 177.584 -0.001 0.000 1.076 272 A CA -0.783 51.255 52.037 0.003 0.000 0.773 272 A CB -0.002 19.002 19.000 0.006 0.000 1.010 272 A HN -0.072 nan 8.150 nan 0.000 0.493 273 P HA 0.236 nan 4.420 nan 0.000 0.271 273 P C -0.650 176.650 177.300 -0.000 0.000 1.216 273 P CA -0.027 63.073 63.100 0.000 0.000 0.771 273 P CB 0.539 32.242 31.700 0.004 0.000 0.864 274 I N 2.954 123.521 120.570 -0.005 0.000 2.638 274 I HA 0.226 4.396 4.170 0.001 0.000 0.286 274 I C 1.000 177.119 176.117 0.003 0.000 1.088 274 I CA 0.821 62.119 61.300 -0.002 0.000 1.397 274 I CB 0.248 38.241 38.000 -0.011 0.000 1.414 274 I HN 0.364 nan 8.210 nan 0.000 0.566 275 D N 2.262 122.667 120.400 0.008 0.000 2.596 275 D HA 0.314 4.954 4.640 0.001 0.000 0.262 275 D C -1.392 174.915 176.300 0.011 0.000 1.210 275 D CA -0.444 53.562 54.000 0.009 0.000 0.873 275 D CB 2.253 43.059 40.800 0.011 0.000 1.408 275 D HN 0.345 nan 8.370 nan 0.000 0.441 276 T N 1.092 115.652 114.554 0.009 0.000 2.738 276 T HA 0.560 4.911 4.350 0.001 0.000 0.298 276 T C -0.117 174.589 174.700 0.010 0.000 0.962 276 T CA -0.281 61.824 62.100 0.009 0.000 0.972 276 T CB -0.495 68.377 68.868 0.006 0.000 0.928 276 T HN 0.524 nan 8.240 nan 0.000 0.474 277 c N 2.334 120.941 118.600 0.012 0.000 3.231 277 c HA 0.601 5.171 4.570 0.001 0.000 0.343 277 c C -1.343 172.754 174.090 0.012 0.000 1.349 277 c CA -1.431 54.905 56.329 0.012 0.000 1.209 277 c CB 0.378 42.897 42.510 0.015 0.000 1.475 277 c HN 0.614 nan 8.230 nan 0.000 0.460 278 I N 1.877 122.451 120.570 0.008 0.000 2.392 278 I HA 0.757 4.927 4.170 0.001 0.000 0.295 278 I C 0.308 176.432 176.117 0.013 0.000 0.985 278 I CA 0.268 61.568 61.300 0.001 0.000 1.221 278 I CB 1.108 39.103 38.000 -0.008 0.000 1.366 278 I HN 0.927 nan 8.210 nan 0.000 0.467 279 S N 3.679 119.391 115.700 0.020 0.000 2.582 279 S HA 0.204 4.675 4.470 0.001 0.000 0.296 279 S C 0.466 175.111 174.600 0.076 0.000 1.118 279 S CA -0.444 57.784 58.200 0.045 0.000 0.947 279 S CB 1.187 64.424 63.200 0.062 0.000 1.131 279 S HN 0.612 nan 8.310 nan 0.000 0.453 280 E N 1.081 121.326 120.200 0.076 0.000 2.285 280 E HA 0.013 4.364 4.350 0.001 0.000 0.194 280 E C 0.581 177.328 176.600 0.245 0.000 0.997 280 E CA 0.608 57.093 56.400 0.141 0.000 0.845 280 E CB 0.314 30.060 29.700 0.077 0.000 0.782 280 E HN 0.514 nan 8.360 nan 0.000 0.491 281 c N 2.152 120.846 118.600 0.157 0.000 2.301 281 c HA 0.476 5.047 4.570 0.001 0.000 0.323 281 c C -0.451 173.721 174.090 0.136 0.000 1.265 281 c CA -0.955 55.451 56.329 0.129 0.000 1.503 281 c CB -0.803 41.755 42.510 0.081 0.000 2.195 281 c HN 0.026 nan 8.230 nan 0.000 0.477 282 I N 5.575 126.239 120.570 0.158 0.000 2.412 282 I HA 0.498 4.669 4.170 0.001 0.000 0.296 282 I C 0.618 176.797 176.117 0.103 0.000 0.987 282 I CA 0.093 61.473 61.300 0.134 0.000 1.180 282 I CB 1.473 39.562 38.000 0.148 0.000 1.340 282 I HN 0.600 nan 8.210 nan 0.000 0.455 283 T N 6.736 121.333 114.554 0.072 0.000 2.900 283 T HA 0.360 4.710 4.350 0.001 0.000 0.295 283 T C -1.966 172.754 174.700 0.034 0.000 1.044 283 T CA -1.114 61.018 62.100 0.053 0.000 0.995 283 T CB 2.490 71.392 68.868 0.057 0.000 1.072 283 T HN 0.274 nan 8.240 nan 0.000 0.473 284 P HA -0.056 nan 4.420 nan 0.000 0.218 284 P C 0.631 177.938 177.300 0.012 0.000 1.146 284 P CA 0.949 64.054 63.100 0.008 0.000 0.813 284 P CB 0.100 31.798 31.700 -0.002 0.000 0.778 285 N N -0.975 117.737 118.700 0.019 0.000 2.461 285 N HA 0.241 4.981 4.740 0.001 0.000 0.188 285 N C 0.808 176.334 175.510 0.026 0.000 1.134 285 N CA 0.898 53.962 53.050 0.023 0.000 0.878 285 N CB -0.148 38.357 38.487 0.030 0.000 0.972 285 N HN 0.116 nan 8.380 nan 0.000 0.456 286 G N -1.225 107.592 108.800 0.028 0.000 2.555 286 G HA2 -0.133 3.827 3.960 0.001 0.000 0.686 286 G HA3 -0.133 3.827 3.960 0.001 0.000 0.686 286 G C -0.665 174.261 174.900 0.044 0.000 1.275 286 G CA -0.886 44.233 45.100 0.032 0.000 0.871 286 G HN 0.065 nan 8.290 nan 0.000 0.603 287 S N -0.625 115.104 115.700 0.049 0.000 2.584 287 S HA 0.644 5.114 4.470 0.001 0.000 0.270 287 S C 0.775 175.408 174.600 0.054 0.000 1.346 287 S CA 0.622 58.858 58.200 0.061 0.000 1.018 287 S CB 0.461 63.699 63.200 0.064 0.000 0.899 287 S HN 1.390 nan 8.310 nan 0.000 0.542 288 I N -0.848 119.758 120.570 0.058 0.000 2.865 288 I HA 0.654 4.824 4.170 0.001 0.000 0.302 288 I C -2.922 173.223 176.117 0.048 0.000 1.140 288 I CA -2.981 58.350 61.300 0.052 0.000 1.021 288 I CB 2.467 40.502 38.000 0.059 0.000 1.233 288 I HN 0.337 nan 8.210 nan 0.000 0.427 289 P HA 0.192 nan 4.420 nan 0.000 0.279 289 P C -0.865 176.450 177.300 0.025 0.000 1.239 289 P CA -0.263 62.855 63.100 0.029 0.000 0.789 289 P CB 0.790 32.503 31.700 0.023 0.000 0.933 290 N N 1.164 119.874 118.700 0.018 0.000 2.389 290 N HA -0.035 4.706 4.740 0.001 0.000 0.260 290 N C 0.497 176.000 175.510 -0.013 0.000 1.191 290 N CA -0.308 52.745 53.050 0.005 0.000 0.885 290 N CB -0.590 37.902 38.487 0.008 0.000 1.162 290 N HN 0.368 nan 8.380 nan 0.000 0.512 291 D N -0.070 120.325 120.400 -0.009 0.000 2.194 291 D HA -0.092 4.548 4.640 0.001 0.000 0.204 291 D C -0.004 176.277 176.300 -0.032 0.000 0.964 291 D CA 0.604 54.594 54.000 -0.017 0.000 0.846 291 D CB 0.291 41.088 40.800 -0.006 0.000 0.962 291 D HN 0.187 nan 8.370 nan 0.000 0.490 292 K N 1.057 121.440 120.400 -0.028 0.000 2.098 292 K HA 0.192 4.512 4.320 0.001 0.000 0.257 292 K C -1.564 174.965 176.600 -0.118 0.000 0.999 292 K CA -1.645 54.615 56.287 -0.044 0.000 0.924 292 K CB 1.661 34.160 32.500 -0.001 0.000 1.028 292 K HN -0.088 nan 8.250 nan 0.000 0.466 293 P HA -0.044 nan 4.420 nan 0.000 0.227 293 P C -0.447 176.431 177.300 -0.703 0.000 1.161 293 P CA 1.045 63.812 63.100 -0.555 0.000 0.788 293 P CB 0.366 31.582 31.700 -0.806 0.000 0.822 294 F N -0.093 119.852 119.950 -0.009 0.000 2.588 294 F HA 0.473 5.000 4.527 0.000 0.000 0.314 294 F C 0.217 176.005 175.800 -0.019 0.000 1.069 294 F CA -1.066 56.921 58.000 -0.021 0.000 0.931 294 F CB 1.833 40.806 39.000 -0.045 0.000 1.260 294 F HN -0.271 nan 8.300 nan 0.000 0.465 295 Q N 0.228 120.131 119.800 0.171 0.000 2.456 295 Q HA 0.383 4.723 4.340 0.001 0.000 0.283 295 Q C -1.287 174.733 176.000 0.034 0.000 1.084 295 Q CA -0.911 54.957 55.803 0.108 0.000 0.801 295 Q CB 2.026 30.843 28.738 0.132 0.000 1.434 295 Q HN 0.621 nan 8.270 nan 0.000 0.419 296 N N 0.690 119.420 118.700 0.050 0.000 2.240 296 N HA 0.102 4.842 4.740 0.001 0.000 0.240 296 N C -0.289 175.346 175.510 0.208 0.000 1.277 296 N CA 0.180 53.237 53.050 0.013 0.000 0.873 296 N CB 0.837 39.295 38.487 -0.047 0.000 1.222 296 N HN 0.432 nan 8.380 nan 0.000 0.507 297 V N 0.601 120.647 119.914 0.220 0.000 2.302 297 V HA 0.114 4.234 4.120 0.001 0.000 0.243 297 V C 0.699 176.896 176.094 0.172 0.000 1.036 297 V CA 1.016 63.414 62.300 0.164 0.000 1.020 297 V CB -0.245 31.645 31.823 0.113 0.000 0.657 297 V HN 0.397 nan 8.190 nan 0.000 0.453 298 N N -0.665 118.139 118.700 0.174 0.000 2.647 298 N HA 0.114 4.854 4.740 0.001 0.000 0.259 298 N C 0.204 175.583 175.510 -0.217 0.000 1.098 298 N CA -0.307 52.723 53.050 -0.034 0.000 0.984 298 N CB 1.799 40.275 38.487 -0.018 0.000 1.683 298 N HN 0.284 nan 8.380 nan 0.000 0.501 299 K N 1.608 121.632 120.400 -0.627 0.000 2.486 299 K HA 0.212 4.532 4.320 0.001 0.000 0.194 299 K C 0.280 176.748 176.600 -0.219 0.000 1.033 299 K CA 0.555 56.457 56.287 -0.642 0.000 1.004 299 K CB 0.213 32.250 32.500 -0.772 0.000 0.798 299 K HN 0.413 nan 8.250 nan 0.000 0.495 300 I N 3.075 123.561 120.570 -0.140 0.000 2.315 300 I HA 0.115 4.286 4.170 0.001 0.000 0.291 300 I C -0.211 175.904 176.117 -0.003 0.000 1.006 300 I CA -0.482 60.786 61.300 -0.052 0.000 1.265 300 I CB 1.497 39.470 38.000 -0.044 0.000 1.387 300 I HN 0.216 nan 8.210 nan 0.000 0.475 301 T N 2.396 116.967 114.554 0.029 0.000 2.864 301 T HA 0.520 4.870 4.350 0.001 0.000 0.299 301 T C -1.252 173.509 174.700 0.102 0.000 1.166 301 T CA -0.880 61.257 62.100 0.061 0.000 1.007 301 T CB 2.065 70.964 68.868 0.052 0.000 1.219 301 T HN 0.394 nan 8.240 nan 0.000 0.506 302 Y N 0.176 120.458 120.300 -0.030 0.000 2.386 302 Y HA 0.614 5.165 4.550 0.001 0.000 0.334 302 Y C 0.194 176.032 175.900 -0.103 0.000 1.002 302 Y CA 0.844 58.901 58.100 -0.071 0.000 1.068 302 Y CB 1.296 39.700 38.460 -0.094 0.000 1.203 302 Y HN 1.564 nan 8.280 nan 0.000 0.443 303 G N 2.546 110.966 108.800 -0.633 0.000 2.549 303 G HA2 0.246 4.207 3.960 0.001 0.000 0.404 303 G HA3 0.246 4.207 3.960 0.001 0.000 0.404 303 G C -1.036 173.793 174.900 -0.118 0.000 1.292 303 G CA -0.548 44.321 45.100 -0.384 0.000 0.935 303 G HN 1.446 nan 8.290 nan 0.000 0.512 304 A N -0.488 122.333 122.820 0.001 0.000 2.655 304 A HA 0.526 4.846 4.320 0.001 0.000 0.297 304 A C 0.669 178.258 177.584 0.009 0.000 1.461 304 A CA 0.947 52.983 52.037 -0.002 0.000 1.146 304 A CB -1.135 17.874 19.000 0.016 0.000 1.108 304 A HN 1.644 nan 8.150 nan 0.000 0.550 305 c N 2.885 121.484 118.600 -0.001 0.000 2.667 305 c HA 0.670 5.241 4.570 0.001 0.000 0.323 305 c C -2.119 171.980 174.090 0.015 0.000 1.214 305 c CA -0.961 55.380 56.329 0.020 0.000 1.721 305 c CB 1.471 44.003 42.510 0.036 0.000 2.275 305 c HN 0.712 nan 8.230 nan 0.000 0.491 306 P HA 0.196 nan 4.420 nan 0.000 0.272 306 P C -0.852 176.492 177.300 0.072 0.000 1.230 306 P CA -0.206 62.898 63.100 0.007 0.000 0.788 306 P CB 0.404 32.114 31.700 0.016 0.000 0.949 307 K N 1.388 121.843 120.400 0.092 0.000 2.339 307 K HA 0.102 4.423 4.320 0.001 0.000 0.286 307 K C -0.186 176.568 176.600 0.257 0.000 1.050 307 K CA -0.186 56.219 56.287 0.196 0.000 0.956 307 K CB -0.052 32.601 32.500 0.256 0.000 0.990 307 K HN 0.430 nan 8.250 nan 0.000 0.475 308 Y N 3.253 123.623 120.300 0.118 0.000 2.511 308 Y HA 0.173 4.724 4.550 0.000 0.000 0.332 308 Y C -0.325 175.623 175.900 0.079 0.000 1.177 308 Y CA 0.197 58.351 58.100 0.090 0.000 1.422 308 Y CB 0.587 39.080 38.460 0.055 0.000 1.271 308 Y HN 0.271 nan 8.280 nan 0.000 0.550 309 V N 6.611 126.030 119.914 -0.824 0.000 3.159 309 V HA 0.207 4.328 4.120 0.001 0.000 0.308 309 V C 0.116 175.768 176.094 -0.736 0.000 1.190 309 V CA -0.994 60.962 62.300 -0.573 0.000 1.037 309 V CB 2.486 34.093 31.823 -0.359 0.000 1.060 309 V HN 0.888 nan 8.190 nan 0.000 0.437 310 K N 0.573 120.743 120.400 -0.384 0.000 2.186 310 K HA 0.081 4.402 4.320 0.001 0.000 0.202 310 K C 0.207 176.695 176.600 -0.187 0.000 1.052 310 K CA 0.393 56.537 56.287 -0.238 0.000 0.965 310 K CB 0.081 32.519 32.500 -0.103 0.000 0.746 310 K HN 0.581 nan 8.250 nan 0.000 0.457 311 Q N 1.440 121.125 119.800 -0.191 0.000 2.361 311 Q HA -0.046 4.294 4.340 0.001 0.000 0.276 311 Q C 0.718 176.649 176.000 -0.115 0.000 1.022 311 Q CA 0.232 55.953 55.803 -0.137 0.000 0.898 311 Q CB 0.404 29.051 28.738 -0.152 0.000 1.246 311 Q HN 0.272 nan 8.270 nan 0.000 0.410 312 N N 0.179 118.839 118.700 -0.067 0.000 2.254 312 N HA 0.005 4.746 4.740 0.001 0.000 0.190 312 N C -0.414 175.082 175.510 -0.023 0.000 1.107 312 N CA 0.119 53.144 53.050 -0.041 0.000 0.869 312 N CB 0.940 39.416 38.487 -0.018 0.000 0.983 312 N HN 0.433 nan 8.380 nan 0.000 0.487 313 T N 0.188 114.724 114.554 -0.029 0.000 2.956 313 T HA 0.582 4.933 4.350 0.001 0.000 0.312 313 T C -2.305 172.381 174.700 -0.023 0.000 1.151 313 T CA -0.572 61.520 62.100 -0.014 0.000 1.024 313 T CB 1.107 69.970 68.868 -0.008 0.000 1.140 313 T HN -0.017 nan 8.240 nan 0.000 0.473 314 L N 4.093 125.313 121.223 -0.005 0.000 2.680 314 L HA 0.496 4.836 4.340 0.001 0.000 0.260 314 L C -0.771 176.113 176.870 0.023 0.000 0.975 314 L CA -0.281 54.555 54.840 -0.007 0.000 0.920 314 L CB 1.622 43.662 42.059 -0.032 0.000 1.234 314 L HN 0.652 nan 8.230 nan 0.000 0.429 315 K N 3.541 123.949 120.400 0.014 0.000 2.234 315 K HA 0.509 4.829 4.320 0.001 0.000 0.277 315 K C -0.813 175.800 176.600 0.023 0.000 1.038 315 K CA -0.855 55.444 56.287 0.020 0.000 0.888 315 K CB 1.905 34.411 32.500 0.011 0.000 1.091 315 K HN 0.359 nan 8.250 nan 0.000 0.467 316 L N 3.512 124.754 121.223 0.031 0.000 2.261 316 L HA 0.248 4.588 4.340 0.001 0.000 0.289 316 L C -0.262 176.621 176.870 0.022 0.000 1.059 316 L CA 0.083 54.941 54.840 0.030 0.000 0.816 316 L CB 0.699 42.781 42.059 0.038 0.000 1.191 316 L HN 0.706 nan 8.230 nan 0.000 0.431 317 A N 3.201 126.031 122.820 0.017 0.000 2.548 317 A HA 0.341 4.662 4.320 0.001 0.000 0.247 317 A C 0.809 178.404 177.584 0.018 0.000 1.067 317 A CA 0.545 52.591 52.037 0.016 0.000 0.757 317 A CB -0.349 18.658 19.000 0.012 0.000 0.996 317 A HN 0.829 nan 8.150 nan 0.000 0.504 318 T N 0.322 114.888 114.554 0.021 0.000 3.313 318 T HA 0.585 4.935 4.350 0.001 0.000 0.263 318 T C 0.292 175.012 174.700 0.033 0.000 0.983 318 T CA 0.119 62.233 62.100 0.023 0.000 0.963 318 T CB -0.093 68.788 68.868 0.022 0.000 1.141 318 T HN 1.573 nan 8.240 nan 0.000 0.526 319 G N 1.508 110.329 108.800 0.036 0.000 2.523 319 G HA2 0.531 4.492 3.960 0.001 0.000 0.291 319 G HA3 0.531 4.492 3.960 0.001 0.000 0.291 319 G C -0.532 174.396 174.900 0.047 0.000 1.450 319 G CA -1.164 43.971 45.100 0.060 0.000 0.790 319 G HN 0.541 nan 8.290 nan 0.000 0.496 320 M N -0.157 119.484 119.600 0.068 0.000 2.043 320 M HA 0.552 5.032 4.480 0.001 0.000 0.272 320 M C 0.649 176.961 176.300 0.020 0.000 1.279 320 M CA -0.244 55.070 55.300 0.024 0.000 1.109 320 M CB 0.625 33.227 32.600 0.002 0.000 1.377 320 M HN 0.456 nan 8.290 nan 0.000 0.469 321 R N 1.237 121.728 120.500 -0.015 0.000 2.590 321 R HA 0.078 4.418 4.340 0.001 0.000 0.274 321 R C -0.806 175.512 176.300 0.028 0.000 1.061 321 R CA -0.085 56.013 56.100 -0.003 0.000 1.081 321 R CB 0.286 30.574 30.300 -0.020 0.000 0.984 321 R HN 0.717 nan 8.270 nan 0.000 0.448 322 N N 2.561 121.278 118.700 0.029 0.000 2.406 322 N HA 0.129 4.869 4.740 0.001 0.000 0.251 322 N C -1.451 174.092 175.510 0.055 0.000 1.069 322 N CA -0.181 52.891 53.050 0.037 0.000 0.947 322 N CB 1.144 39.634 38.487 0.005 0.000 1.111 322 N HN 0.233 nan 8.380 nan 0.000 0.497 323 V N 6.207 126.183 119.914 0.103 0.000 2.260 323 V HA 0.327 4.447 4.120 0.001 0.000 0.263 323 V C -1.848 174.284 176.094 0.064 0.000 1.036 323 V CA -1.279 61.076 62.300 0.092 0.000 0.874 323 V CB 0.489 32.401 31.823 0.147 0.000 1.116 323 V HN 0.636 nan 8.190 nan 0.000 0.454 324 P HA 0.239 nan 4.420 nan 0.000 0.272 324 P C 0.677 177.978 177.300 0.002 0.000 1.230 324 P CA -0.063 63.042 63.100 0.008 0.000 0.788 324 P CB 1.760 33.459 31.700 -0.001 0.000 0.949 325 E N 1.121 121.315 120.200 -0.009 0.000 2.015 325 E HA -0.127 4.224 4.350 0.001 0.000 0.191 325 E C 0.763 177.359 176.600 -0.007 0.000 0.991 325 E CA 1.118 57.510 56.400 -0.012 0.000 0.802 325 E CB -0.092 29.598 29.700 -0.017 0.000 0.759 325 E HN 0.469 nan 8.360 nan 0.000 0.447 326 K N 2.580 122.976 120.400 -0.006 0.000 2.095 326 K HA -0.003 4.317 4.320 0.001 0.000 0.258 326 K C 0.156 176.755 176.600 -0.002 0.000 1.120 326 K CA -0.075 56.209 56.287 -0.004 0.000 1.026 326 K CB 0.221 32.718 32.500 -0.005 0.000 1.256 326 K HN 0.043 nan 8.250 nan 0.000 0.360 327 Q N 0.956 120.756 119.800 -0.000 0.000 2.500 327 Q HA 0.028 4.368 4.340 0.001 0.000 0.215 327 Q C 0.737 176.738 176.000 0.002 0.000 1.062 327 Q CA 0.223 56.027 55.803 0.002 0.000 0.996 327 Q CB 0.605 29.346 28.738 0.004 0.000 1.239 327 Q HN 0.684 nan 8.270 nan 0.000 0.578 328 T N 0.000 114.556 114.554 0.003 0.000 3.816 328 T HA 0.000 4.350 4.350 0.001 0.000 0.228 328 T CA 0.000 62.101 62.100 0.002 0.000 1.349 328 T CB 0.000 68.870 68.868 0.003 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658