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 2pi8_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKPTDRGQQY KDGKFTQPFS LVNQPDAVGA PINAGDFAEQ INHIRNSSPR DATA SEQUENCE LYGNQSNVYN AVQEWLRAGG DTRNXRQFGI DAWQXEGADN YGNVQFTGYY DATA SEQUENCE TPVIQARHTR QGEFQYPIYR XPPKRGRLSS RAEIYAGALS DKYILAYSNS DATA SEQUENCE LXDNFIXDVQ GSGYIDFGDG SPLNFFSYAG KNGHAYRSIG KVLIDRGEVK DATA SEQUENCE XXXXSXQAIR HWGETHSEAE VRELLEQNPS FVFFKPQSFA PVKGASAVPL DATA SEQUENCE VGRASVASDR SIIPPGTTLI AEVPLLDNNG KFNGQYELRL XVALDVGGAI DATA SEQUENCE KGQHFAIYQG IGPEAGHRAG WYNHYGRVWV LKTAP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.577 174.600 -0.038 0.000 1.055 3 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 3 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 4 K N 4.246 124.616 120.400 -0.049 0.000 2.273 4 K HA 0.448 4.768 4.320 -0.000 0.000 0.287 4 K C -2.420 174.167 176.600 -0.021 0.000 1.089 4 K CA -1.372 54.895 56.287 -0.033 0.000 0.909 4 K CB 0.549 32.983 32.500 -0.110 0.000 1.123 4 K HN 0.364 nan 8.250 nan 0.000 0.473 5 P HA 0.064 nan 4.420 nan 0.000 0.275 5 P C -0.034 177.258 177.300 -0.014 0.000 1.228 5 P CA -0.215 62.867 63.100 -0.030 0.000 0.786 5 P CB 1.335 32.992 31.700 -0.070 0.000 0.927 6 T N -3.495 111.072 114.554 0.022 0.000 3.080 6 T HA 0.030 4.379 4.350 -0.000 0.000 0.280 6 T C 1.053 175.821 174.700 0.114 0.000 0.926 6 T CA 0.135 62.282 62.100 0.078 0.000 0.883 6 T CB -0.405 68.535 68.868 0.120 0.000 1.194 6 T HN 0.315 nan 8.240 nan 0.000 0.541 7 D N 2.255 122.700 120.400 0.075 0.000 2.218 7 D HA -0.071 4.568 4.640 -0.000 0.000 0.204 7 D C 1.834 178.171 176.300 0.063 0.000 0.976 7 D CA 0.851 54.913 54.000 0.102 0.000 0.853 7 D CB 0.048 40.881 40.800 0.055 0.000 0.939 7 D HN 0.399 nan 8.370 nan 0.000 0.481 8 R N -1.339 119.141 120.500 -0.034 0.000 2.466 8 R HA 0.356 4.695 4.340 -0.000 0.000 0.279 8 R C 1.017 177.235 176.300 -0.137 0.000 0.976 8 R CA 0.449 56.490 56.100 -0.098 0.000 1.081 8 R CB 0.806 31.148 30.300 0.070 0.000 1.215 8 R HN 0.192 nan 8.270 nan 0.000 0.546 9 G N 0.959 109.534 108.800 -0.374 0.000 2.176 9 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.232 9 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.232 9 G C 0.022 174.991 174.900 0.114 0.000 0.986 9 G CA -0.365 44.474 45.100 -0.436 0.000 0.643 9 G HN 0.345 nan 8.290 nan 0.000 0.522 10 Q N 0.114 119.933 119.800 0.032 0.000 2.394 10 Q HA 0.650 4.990 4.340 -0.000 0.000 0.248 10 Q C 0.595 176.684 176.000 0.148 0.000 0.992 10 Q CA 0.481 56.300 55.803 0.028 0.000 0.888 10 Q CB 0.585 29.221 28.738 -0.169 0.000 1.257 10 Q HN 0.649 nan 8.270 nan 0.000 0.462 11 Q N -0.277 119.626 119.800 0.173 0.000 2.882 11 Q HA 0.359 4.699 4.340 -0.000 0.000 0.315 11 Q C -1.074 175.007 176.000 0.135 0.000 1.004 11 Q CA -0.665 55.239 55.803 0.168 0.000 0.777 11 Q CB 1.030 29.863 28.738 0.158 0.000 1.506 11 Q HN 0.676 nan 8.270 nan 0.000 0.489 12 Y N 0.050 120.261 120.300 -0.149 0.000 2.491 12 Y HA 0.204 4.754 4.550 -0.000 0.000 0.276 12 Y C 0.332 176.092 175.900 -0.233 0.000 1.041 12 Y CA 0.065 57.901 58.100 -0.439 0.000 1.191 12 Y CB 0.819 38.981 38.460 -0.496 0.000 1.365 12 Y HN 0.554 nan 8.280 nan 0.000 0.566 13 K N -0.111 120.202 120.400 -0.146 0.000 2.699 13 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 13 K C -0.221 176.317 176.600 -0.103 0.000 1.008 13 K CA 1.296 57.481 56.287 -0.171 0.000 1.100 13 K CB -0.101 32.366 32.500 -0.056 0.000 0.878 13 K HN 0.285 nan 8.250 nan 0.000 0.496 14 D N 0.428 120.780 120.400 -0.080 0.000 2.473 14 D HA 0.081 4.721 4.640 -0.000 0.000 0.242 14 D C 0.548 176.828 176.300 -0.034 0.000 1.106 14 D CA 0.521 54.541 54.000 0.034 0.000 0.854 14 D CB 0.942 41.869 40.800 0.212 0.000 1.192 14 D HN 0.391 nan 8.370 nan 0.000 0.503 15 G N 2.302 111.056 108.800 -0.076 0.000 2.705 15 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 15 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 15 G C -0.535 174.524 174.900 0.265 0.000 1.285 15 G CA -0.665 44.419 45.100 -0.027 0.000 0.800 15 G HN 0.163 nan 8.290 nan 0.000 0.611 16 K N 0.074 120.706 120.400 0.387 0.000 2.350 16 K HA 0.537 4.857 4.320 -0.000 0.000 0.279 16 K C -0.089 176.577 176.600 0.109 0.000 1.027 16 K CA -0.383 56.138 56.287 0.390 0.000 0.969 16 K CB 0.180 32.880 32.500 0.333 0.000 0.954 16 K HN 0.279 nan 8.250 nan 0.000 0.474 17 F N 0.895 120.875 119.950 0.050 0.000 2.378 17 F HA 0.150 4.677 4.527 -0.000 0.000 0.325 17 F C 1.620 177.418 175.800 -0.005 0.000 1.097 17 F CA -0.170 57.840 58.000 0.017 0.000 1.079 17 F CB 1.801 40.791 39.000 -0.017 0.000 1.240 17 F HN 0.700 nan 8.300 nan 0.000 0.519 18 T N -2.675 111.987 114.554 0.179 0.000 3.003 18 T HA 0.346 4.696 4.350 -0.000 0.000 0.261 18 T C 0.069 174.833 174.700 0.107 0.000 1.003 18 T CA -0.090 62.071 62.100 0.102 0.000 0.917 18 T CB 0.018 68.922 68.868 0.060 0.000 1.084 18 T HN 0.570 nan 8.240 nan 0.000 0.522 19 Q N 0.192 120.094 119.800 0.169 0.000 2.501 19 Q HA 0.391 4.731 4.340 -0.000 0.000 0.288 19 Q C -2.504 173.525 176.000 0.047 0.000 1.051 19 Q CA -2.330 53.546 55.803 0.122 0.000 0.788 19 Q CB 2.438 31.286 28.738 0.183 0.000 1.469 19 Q HN -0.162 nan 8.270 nan 0.000 0.416 20 P HA -0.083 nan 4.420 nan 0.000 0.215 20 P C -0.674 176.254 177.300 -0.619 0.000 1.157 20 P CA 1.357 64.177 63.100 -0.466 0.000 0.863 20 P CB 0.294 31.638 31.700 -0.593 0.000 0.787 21 F N -1.624 118.385 119.950 0.098 0.000 2.532 21 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 21 F C 0.254 176.332 175.800 0.464 0.000 1.089 21 F CA -0.633 57.508 58.000 0.235 0.000 0.926 21 F CB 1.669 40.756 39.000 0.145 0.000 1.168 21 F HN -0.432 nan 8.300 nan 0.000 0.459 22 S N 2.583 118.734 115.700 0.751 0.000 2.575 22 S HA 0.498 4.968 4.470 -0.000 0.000 0.278 22 S C -0.821 173.909 174.600 0.216 0.000 1.139 22 S CA -0.916 57.604 58.200 0.533 0.000 0.954 22 S CB 1.418 64.890 63.200 0.454 0.000 1.054 22 S HN 0.660 nan 8.310 nan 0.000 0.483 23 L N 1.423 122.478 121.223 -0.280 0.000 2.530 23 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 23 L C -0.771 175.928 176.870 -0.285 0.000 1.141 23 L CA -0.359 54.025 54.840 -0.760 0.000 0.905 23 L CB -0.445 41.080 42.059 -0.890 0.000 1.202 23 L HN 0.241 nan 8.230 nan 0.000 0.473 24 V N 3.955 123.764 119.914 -0.174 0.000 2.347 24 V HA 0.117 4.237 4.120 -0.000 0.000 0.280 24 V C 1.061 177.103 176.094 -0.086 0.000 1.021 24 V CA -0.433 61.854 62.300 -0.021 0.000 0.847 24 V CB 1.152 33.099 31.823 0.207 0.000 0.990 24 V HN 0.862 nan 8.190 nan 0.000 0.444 25 N N 3.111 121.758 118.700 -0.088 0.000 2.120 25 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 25 N C 0.805 176.257 175.510 -0.097 0.000 1.024 25 N CA 1.254 54.245 53.050 -0.098 0.000 0.852 25 N CB 0.276 38.717 38.487 -0.076 0.000 1.003 25 N HN 0.729 nan 8.380 nan 0.000 0.424 26 Q N -0.005 119.751 119.800 -0.074 0.000 2.275 26 Q HA 0.386 4.726 4.340 -0.000 0.000 0.266 26 Q C -2.743 173.200 176.000 -0.094 0.000 1.002 26 Q CA -2.311 53.434 55.803 -0.097 0.000 0.761 26 Q CB 1.889 30.588 28.738 -0.065 0.000 1.255 26 Q HN 0.083 nan 8.270 nan 0.000 0.446 27 P HA -0.003 nan 4.420 nan 0.000 0.267 27 P C -0.643 176.568 177.300 -0.149 0.000 1.205 27 P CA 0.089 62.923 63.100 -0.443 0.000 0.765 27 P CB 0.746 31.697 31.700 -1.248 0.000 0.828 28 D N 2.469 123.016 120.400 0.244 0.000 2.608 28 D HA 0.342 4.982 4.640 -0.000 0.000 0.224 28 D C -0.752 175.690 176.300 0.237 0.000 1.123 28 D CA 0.016 54.154 54.000 0.231 0.000 1.030 28 D CB -0.431 40.538 40.800 0.281 0.000 1.093 28 D HN 0.436 nan 8.370 nan 0.000 0.497 29 A N 1.964 124.807 122.820 0.037 0.000 2.547 29 A HA 0.359 4.679 4.320 -0.000 0.000 0.300 29 A C -0.715 176.856 177.584 -0.021 0.000 1.061 29 A CA -0.806 51.254 52.037 0.039 0.000 0.808 29 A CB 0.825 19.876 19.000 0.084 0.000 1.304 29 A HN 0.167 nan 8.150 nan 0.000 0.393 30 V N 0.735 120.663 119.914 0.023 0.000 2.481 30 V HA 1.010 5.130 4.120 -0.000 0.000 0.286 30 V C 0.561 176.678 176.094 0.039 0.000 1.042 30 V CA 0.587 62.900 62.300 0.022 0.000 0.928 30 V CB 0.550 32.392 31.823 0.032 0.000 0.986 30 V HN 2.725 nan 8.190 nan 0.000 0.462 31 G N 2.327 111.145 108.800 0.031 0.000 2.325 31 G HA2 0.605 4.565 3.960 -0.000 0.000 0.285 31 G HA3 0.605 4.565 3.960 -0.000 0.000 0.285 31 G C -0.790 174.132 174.900 0.036 0.000 1.303 31 G CA 0.018 45.142 45.100 0.038 0.000 0.970 31 G HN 2.083 nan 8.290 nan 0.000 0.490 32 A N -0.541 122.295 122.820 0.028 0.000 2.515 32 A HA 0.905 5.225 4.320 -0.000 0.000 0.298 32 A C -3.072 174.513 177.584 0.003 0.000 1.059 32 A CA -1.303 50.738 52.037 0.006 0.000 0.698 32 A CB 1.788 20.758 19.000 -0.050 0.000 1.289 32 A HN 0.545 nan 8.150 nan 0.000 0.404 33 P HA 0.094 nan 4.420 nan 0.000 0.258 33 P C 0.581 177.862 177.300 -0.033 0.000 1.214 33 P CA 0.145 63.238 63.100 -0.011 0.000 0.872 33 P CB -0.185 31.494 31.700 -0.034 0.000 0.890 34 I N 0.367 120.933 120.570 -0.006 0.000 3.646 34 I HA 0.052 4.222 4.170 -0.000 0.000 0.301 34 I C 0.750 176.866 176.117 -0.003 0.000 1.276 34 I CA 0.578 61.874 61.300 -0.007 0.000 1.254 34 I CB -0.971 37.033 38.000 0.008 0.000 1.020 34 I HN 0.116 nan 8.210 nan 0.000 0.473 35 N N 0.950 119.651 118.700 0.003 0.000 2.433 35 N HA 0.319 5.059 4.740 -0.000 0.000 0.270 35 N C 1.137 176.679 175.510 0.053 0.000 1.354 35 N CA 0.346 53.409 53.050 0.023 0.000 0.889 35 N CB 0.064 38.569 38.487 0.031 0.000 1.285 35 N HN 0.254 nan 8.380 nan 0.000 0.503 36 A N 0.531 123.365 122.820 0.024 0.000 1.978 36 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 36 A C 2.109 179.740 177.584 0.080 0.000 1.170 36 A CA 1.892 53.961 52.037 0.053 0.000 0.636 36 A CB -1.140 17.842 19.000 -0.030 0.000 0.810 36 A HN 0.444 nan 8.150 nan 0.000 0.448 37 G N -0.517 108.299 108.800 0.028 0.000 2.394 37 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 37 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 37 G C 1.100 175.996 174.900 -0.006 0.000 1.165 37 G CA 1.073 46.173 45.100 0.001 0.000 0.784 37 G HN 0.457 nan 8.290 nan 0.000 0.535 38 D N -0.082 120.330 120.400 0.020 0.000 2.178 38 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 38 D C 1.876 178.189 176.300 0.022 0.000 0.974 38 D CA 0.323 54.328 54.000 0.008 0.000 0.841 38 D CB -0.246 40.573 40.800 0.031 0.000 0.953 38 D HN 0.298 nan 8.370 nan 0.000 0.478 39 F N 1.714 121.625 119.950 -0.064 0.000 2.163 39 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 39 F C 2.177 177.914 175.800 -0.104 0.000 1.094 39 F CA 1.180 59.143 58.000 -0.061 0.000 1.290 39 F CB -0.271 38.720 39.000 -0.014 0.000 1.017 39 F HN -0.070 nan 8.300 nan 0.000 0.483 40 A N -0.250 122.482 122.820 -0.147 0.000 2.019 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 40 A C 2.221 179.610 177.584 -0.324 0.000 1.164 40 A CA 1.682 53.570 52.037 -0.249 0.000 0.644 40 A CB -0.931 18.013 19.000 -0.093 0.000 0.805 40 A HN 0.585 nan 8.150 nan 0.000 0.449 41 E N -0.837 119.181 120.200 -0.303 0.000 2.107 41 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 41 E C 2.073 178.281 176.600 -0.654 0.000 0.982 41 E CA 0.881 57.025 56.400 -0.426 0.000 0.809 41 E CB -0.094 29.404 29.700 -0.338 0.000 0.756 41 E HN 0.538 nan 8.360 nan 0.000 0.459 42 Q N 0.386 119.885 119.800 -0.501 0.000 2.084 42 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 42 Q C 2.324 178.051 176.000 -0.456 0.000 0.978 42 Q CA 1.093 56.643 55.803 -0.422 0.000 0.844 42 Q CB -0.138 28.421 28.738 -0.299 0.000 0.898 42 Q HN 0.468 nan 8.270 nan 0.000 0.426 43 I N 0.863 121.064 120.570 -0.615 0.000 2.361 43 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 43 I C 2.055 177.882 176.117 -0.484 0.000 1.133 43 I CA 1.104 62.024 61.300 -0.634 0.000 1.413 43 I CB -0.298 37.301 38.000 -0.667 0.000 1.073 43 I HN 0.209 nan 8.210 nan 0.000 0.424 44 N N 0.444 118.900 118.700 -0.407 0.000 2.270 44 N HA -0.174 4.565 4.740 -0.000 0.000 0.181 44 N C 1.891 177.286 175.510 -0.191 0.000 1.016 44 N CA 1.413 54.278 53.050 -0.309 0.000 0.870 44 N CB -0.130 38.209 38.487 -0.248 0.000 0.979 44 N HN 0.420 nan 8.380 nan 0.000 0.431 45 H N -0.817 118.102 119.070 -0.252 0.000 2.395 45 H HA 0.069 4.625 4.556 -0.000 0.000 0.299 45 H C 1.639 176.844 175.328 -0.204 0.000 1.070 45 H CA 1.049 56.977 56.048 -0.200 0.000 1.356 45 H CB 0.235 29.896 29.762 -0.167 0.000 1.401 45 H HN 0.249 nan 8.280 nan 0.000 0.524 46 I N 0.418 120.916 120.570 -0.120 0.000 2.546 46 I HA -0.174 3.996 4.170 -0.000 0.000 0.255 46 I C 2.554 178.536 176.117 -0.225 0.000 1.163 46 I CA 0.745 61.981 61.300 -0.106 0.000 1.457 46 I CB -0.088 37.879 38.000 -0.055 0.000 1.092 46 I HN 0.151 nan 8.210 nan 0.000 0.434 47 R N 0.940 121.120 120.500 -0.534 0.000 2.153 47 R HA -0.064 4.276 4.340 -0.000 0.000 0.218 47 R C 1.765 177.878 176.300 -0.311 0.000 1.072 47 R CA 1.119 56.751 56.100 -0.780 0.000 0.990 47 R CB 0.136 29.826 30.300 -1.017 0.000 0.889 47 R HN 0.329 nan 8.270 nan 0.000 0.452 48 N N -0.754 117.828 118.700 -0.195 0.000 2.428 48 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 48 N C 1.440 176.905 175.510 -0.075 0.000 1.028 48 N CA 1.050 54.035 53.050 -0.109 0.000 0.877 48 N CB 0.028 38.465 38.487 -0.085 0.000 1.064 48 N HN 0.002 nan 8.380 nan 0.000 0.434 49 S N -0.385 115.270 115.700 -0.076 0.000 2.461 49 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 49 S C 0.854 175.439 174.600 -0.026 0.000 1.005 49 S CA 0.347 58.512 58.200 -0.058 0.000 0.942 49 S CB 0.179 63.330 63.200 -0.082 0.000 0.776 49 S HN 0.179 nan 8.310 nan 0.000 0.514 50 S N 1.312 117.005 115.700 -0.011 0.000 2.440 50 S HA 0.273 4.743 4.470 -0.000 0.000 0.142 50 S C -2.398 172.249 174.600 0.078 0.000 1.578 50 S CA -1.122 57.097 58.200 0.032 0.000 1.260 50 S CB 0.795 64.022 63.200 0.045 0.000 1.407 50 S HN 0.071 nan 8.310 nan 0.000 0.392 51 P HA -0.118 nan 4.420 nan 0.000 0.228 51 P C 1.323 178.712 177.300 0.150 0.000 1.151 51 P CA 0.430 63.609 63.100 0.131 0.000 0.770 51 P CB 0.055 31.800 31.700 0.077 0.000 0.786 52 R N -0.113 120.448 120.500 0.101 0.000 2.062 52 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 52 R C 2.176 178.527 176.300 0.086 0.000 1.125 52 R CA 0.761 56.907 56.100 0.077 0.000 0.966 52 R CB -1.916 28.415 30.300 0.051 0.000 0.861 52 R HN 0.190 nan 8.270 nan 0.000 0.433 53 L N 0.503 121.790 121.223 0.107 0.000 2.109 53 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 53 L C 2.452 179.419 176.870 0.161 0.000 1.086 53 L CA 1.387 56.293 54.840 0.110 0.000 0.760 53 L CB -0.797 41.332 42.059 0.115 0.000 0.910 53 L HN 0.120 nan 8.230 nan 0.000 0.437 54 Y N 0.269 120.629 120.300 0.100 0.000 2.224 54 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 54 Y C 2.279 178.241 175.900 0.104 0.000 1.146 54 Y CA 1.631 59.827 58.100 0.160 0.000 1.182 54 Y CB -0.761 37.770 38.460 0.119 0.000 0.983 54 Y HN 0.202 nan 8.280 nan 0.000 0.524 55 G N -0.514 108.341 108.800 0.091 0.000 2.479 55 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 55 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 55 G C 1.153 176.006 174.900 -0.079 0.000 1.115 55 G CA 1.236 46.331 45.100 -0.008 0.000 0.757 55 G HN 0.549 nan 8.290 nan 0.000 0.560 56 N N -1.054 117.602 118.700 -0.073 0.000 2.184 56 N HA 0.122 4.861 4.740 -0.000 0.000 0.206 56 N C 1.436 176.856 175.510 -0.151 0.000 1.151 56 N CA -0.116 52.880 53.050 -0.090 0.000 0.878 56 N CB 0.596 39.053 38.487 -0.050 0.000 1.014 56 N HN 0.044 nan 8.380 nan 0.000 0.512 57 Q N -0.645 119.025 119.800 -0.217 0.000 2.214 57 Q HA 0.298 4.638 4.340 -0.000 0.000 0.229 57 Q C 1.143 176.745 176.000 -0.663 0.000 0.835 57 Q CA 0.156 55.721 55.803 -0.396 0.000 0.953 57 Q CB 0.644 29.185 28.738 -0.328 0.000 1.131 57 Q HN 0.153 nan 8.270 nan 0.000 0.501 58 S N 2.787 118.186 115.700 -0.501 0.000 2.387 58 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 58 S C 1.684 176.139 174.600 -0.241 0.000 1.035 58 S CA 1.528 59.463 58.200 -0.442 0.000 1.014 58 S CB -0.232 62.660 63.200 -0.514 0.000 0.836 58 S HN 0.569 nan 8.310 nan 0.000 0.466 59 N N 1.842 120.413 118.700 -0.215 0.000 2.137 59 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 59 N C 1.578 177.030 175.510 -0.096 0.000 1.017 59 N CA 1.578 54.558 53.050 -0.117 0.000 0.859 59 N CB -0.830 37.597 38.487 -0.100 0.000 1.002 59 N HN 0.376 nan 8.380 nan 0.000 0.428 60 V N 0.222 120.013 119.914 -0.205 0.000 2.488 60 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 60 V C 2.068 178.169 176.094 0.012 0.000 1.046 60 V CA 1.089 63.306 62.300 -0.137 0.000 1.053 60 V CB -0.871 30.811 31.823 -0.235 0.000 0.679 60 V HN 0.078 nan 8.190 nan 0.000 0.458 61 Y N 1.186 121.535 120.300 0.081 0.000 2.163 61 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 61 Y C 2.561 178.539 175.900 0.131 0.000 1.136 61 Y CA 0.834 59.016 58.100 0.136 0.000 1.147 61 Y CB -1.175 37.338 38.460 0.089 0.000 0.987 61 Y HN 0.293 nan 8.280 nan 0.000 0.509 62 N N 0.031 118.862 118.700 0.219 0.000 2.205 62 N HA -0.148 4.591 4.740 -0.000 0.000 0.186 62 N C 1.938 177.547 175.510 0.165 0.000 1.015 62 N CA 1.329 54.476 53.050 0.162 0.000 0.862 62 N CB -0.504 38.042 38.487 0.098 0.000 0.986 62 N HN 0.402 nan 8.380 nan 0.000 0.429 63 A N 0.586 123.501 122.820 0.159 0.000 1.898 63 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 63 A C 2.299 179.996 177.584 0.189 0.000 1.183 63 A CA 1.415 53.555 52.037 0.173 0.000 0.622 63 A CB -0.624 18.452 19.000 0.127 0.000 0.824 63 A HN 0.194 nan 8.150 nan 0.000 0.444 64 V N -3.104 116.950 119.914 0.234 0.000 3.041 64 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 64 V C 1.852 178.157 176.094 0.353 0.000 1.105 64 V CA 1.614 64.108 62.300 0.322 0.000 1.125 64 V CB -0.593 31.441 31.823 0.352 0.000 0.730 64 V HN 0.431 nan 8.190 nan 0.000 0.479 65 Q N 0.594 120.554 119.800 0.267 0.000 2.165 65 Q HA -0.034 4.306 4.340 -0.000 0.000 0.197 65 Q C 2.245 178.276 176.000 0.053 0.000 0.952 65 Q CA 1.620 57.529 55.803 0.176 0.000 0.848 65 Q CB -0.004 28.832 28.738 0.165 0.000 0.931 65 Q HN 0.746 nan 8.270 nan 0.000 0.470 66 E N 0.140 120.372 120.200 0.053 0.000 2.153 66 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 66 E C 1.538 177.923 176.600 -0.358 0.000 0.988 66 E CA 1.067 57.465 56.400 -0.005 0.000 0.811 66 E CB -0.261 29.543 29.700 0.173 0.000 0.746 66 E HN 0.364 nan 8.360 nan 0.000 0.466 67 W N 0.377 121.202 121.300 -0.791 0.000 2.409 67 W HA -0.040 4.620 4.660 -0.000 0.000 0.299 67 W C 1.809 177.986 176.519 -0.570 0.000 1.203 67 W CA 1.290 57.859 57.345 -1.293 0.000 1.298 67 W CB -0.560 28.412 29.460 -0.813 0.000 1.127 67 W HN 0.182 nan 8.180 nan 0.000 0.528 68 L N 0.932 121.874 121.223 -0.468 0.000 2.017 68 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 68 L C 2.583 179.232 176.870 -0.368 0.000 1.073 68 L CA 1.737 56.264 54.840 -0.522 0.000 0.745 68 L CB -0.541 41.403 42.059 -0.192 0.000 0.894 68 L HN -0.161 nan 8.230 nan 0.000 0.432 69 R N 0.632 121.000 120.500 -0.220 0.000 2.105 69 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 69 R C 1.175 177.394 176.300 -0.135 0.000 1.135 69 R CA 1.101 57.121 56.100 -0.134 0.000 0.967 69 R CB -0.820 29.446 30.300 -0.057 0.000 0.861 69 R HN 0.418 nan 8.270 nan 0.000 0.442 70 A N -0.229 122.486 122.820 -0.175 0.000 3.091 70 A HA 0.527 4.846 4.320 -0.000 0.000 0.264 70 A C 1.055 178.551 177.584 -0.145 0.000 1.673 70 A CA 0.349 52.347 52.037 -0.065 0.000 1.362 70 A CB -1.078 18.013 19.000 0.151 0.000 1.137 70 A HN 0.422 nan 8.150 nan 0.000 0.617 71 G N 0.519 109.215 108.800 -0.175 0.000 5.356 71 G HA2 0.108 4.068 3.960 -0.000 0.000 0.309 71 G HA3 0.108 4.068 3.960 -0.000 0.000 0.309 71 G C 1.447 176.121 174.900 -0.376 0.000 1.451 71 G CA 0.867 45.847 45.100 -0.200 0.000 0.978 71 G HN 2.445 nan 8.290 nan 0.000 0.771 72 G N -0.245 108.184 108.800 -0.618 0.000 2.157 72 G HA2 0.196 4.156 3.960 -0.000 0.000 0.118 72 G HA3 0.196 4.156 3.960 -0.000 0.000 0.118 72 G C -0.385 174.098 174.900 -0.695 0.000 1.032 72 G CA 0.991 45.429 45.100 -1.102 0.000 0.697 72 G HN 1.415 nan 8.290 nan 0.000 0.495 73 D N 1.156 121.419 120.400 -0.229 0.000 2.317 73 D HA 0.469 5.108 4.640 -0.000 0.000 0.252 73 D C 1.995 178.599 176.300 0.506 0.000 1.174 73 D CA 0.560 54.631 54.000 0.118 0.000 0.866 73 D CB 1.096 41.955 40.800 0.099 0.000 1.127 73 D HN 0.221 nan 8.370 nan 0.000 0.467 74 T N 1.417 116.226 114.554 0.425 0.000 3.077 74 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 74 T C 1.406 176.172 174.700 0.110 0.000 1.146 74 T CA 0.723 62.998 62.100 0.292 0.000 1.091 74 T CB -0.117 68.793 68.868 0.071 0.000 0.892 74 T HN 0.376 nan 8.240 nan 0.000 0.533 75 R N 0.662 121.254 120.500 0.154 0.000 2.310 75 R HA 0.264 4.604 4.340 -0.000 0.000 0.202 75 R C -0.116 176.253 176.300 0.114 0.000 0.933 75 R CA 0.160 56.311 56.100 0.085 0.000 1.054 75 R CB 0.018 30.359 30.300 0.069 0.000 0.985 75 R HN 0.507 nan 8.270 nan 0.000 0.489 79 Q N 0.309 120.047 119.800 -0.104 0.000 2.435 79 Q HA 0.070 4.410 4.340 -0.000 0.000 0.207 79 Q C 0.234 175.911 176.000 -0.537 0.000 0.956 79 Q CA 1.219 56.819 55.803 -0.339 0.000 0.917 79 Q CB 0.257 28.706 28.738 -0.483 0.000 0.997 79 Q HN 0.258 nan 8.270 nan 0.000 0.497 80 F N -1.361 118.600 119.950 0.018 0.000 2.706 80 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 80 F C 0.931 176.737 175.800 0.010 0.000 1.096 80 F CA 0.234 58.260 58.000 0.042 0.000 1.219 80 F CB 1.368 40.434 39.000 0.109 0.000 1.051 80 F HN 0.042 nan 8.300 nan 0.000 0.568 81 G N 2.125 110.984 108.800 0.098 0.000 2.370 81 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.268 81 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.268 81 G C -0.417 174.507 174.900 0.041 0.000 1.122 81 G CA -0.414 44.716 45.100 0.051 0.000 0.963 81 G HN 0.320 nan 8.290 nan 0.000 0.500 82 I N 0.770 121.337 120.570 -0.005 0.000 2.420 82 I HA 0.258 4.428 4.170 -0.000 0.000 0.282 82 I C -0.772 175.306 176.117 -0.066 0.000 1.019 82 I CA -0.902 60.367 61.300 -0.052 0.000 1.130 82 I CB 1.453 39.344 38.000 -0.181 0.000 1.262 82 I HN -0.058 nan 8.210 nan 0.000 0.454 83 D N 5.973 126.378 120.400 0.009 0.000 2.295 83 D HA 0.411 5.050 4.640 -0.000 0.000 0.248 83 D C 0.086 176.397 176.300 0.019 0.000 1.154 83 D CA 0.115 54.109 54.000 -0.009 0.000 0.857 83 D CB 1.773 42.661 40.800 0.148 0.000 1.117 83 D HN 0.550 nan 8.370 nan 0.000 0.468 84 A N 2.990 125.736 122.820 -0.123 0.000 2.309 84 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 84 A C -1.033 176.540 177.584 -0.018 0.000 1.165 84 A CA -0.643 51.420 52.037 0.044 0.000 0.821 84 A CB 0.446 19.434 19.000 -0.020 0.000 1.102 84 A HN 0.583 nan 8.150 nan 0.000 0.500 85 W N 2.078 123.574 121.300 0.328 0.000 2.521 85 W HA 0.361 5.021 4.660 -0.000 0.000 0.310 85 W C 0.373 177.058 176.519 0.276 0.000 1.000 85 W CA -0.359 57.164 57.345 0.298 0.000 1.353 85 W CB 1.137 30.722 29.460 0.209 0.000 1.276 85 W HN 0.656 nan 8.180 nan 0.000 0.417 89 G N 1.775 110.360 108.800 -0.357 0.000 2.499 89 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.232 89 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.232 89 G C 1.013 175.812 174.900 -0.168 0.000 1.251 89 G CA 0.902 45.859 45.100 -0.237 0.000 0.917 89 G HN 0.986 nan 8.290 nan 0.000 0.580 90 A N 0.134 122.928 122.820 -0.044 0.000 1.841 90 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 90 A C 1.287 178.801 177.584 -0.116 0.000 1.195 90 A CA 2.306 54.326 52.037 -0.028 0.000 0.611 90 A CB -0.724 18.381 19.000 0.174 0.000 0.835 90 A HN 1.416 nan 8.150 nan 0.000 0.443 91 D N -0.209 120.101 120.400 -0.150 0.000 2.225 91 D HA 0.144 4.783 4.640 -0.000 0.000 0.248 91 D C -0.970 175.168 176.300 -0.271 0.000 1.096 91 D CA -0.600 53.247 54.000 -0.255 0.000 0.863 91 D CB 0.426 41.074 40.800 -0.253 0.000 1.156 91 D HN 0.063 nan 8.370 nan 0.000 0.450 92 N N 1.303 119.785 118.700 -0.363 0.000 2.626 92 N HA -0.058 4.681 4.740 -0.000 0.000 0.226 92 N C -0.599 174.942 175.510 0.052 0.000 1.376 92 N CA 0.166 53.100 53.050 -0.193 0.000 0.894 92 N CB -0.403 38.012 38.487 -0.120 0.000 1.218 92 N HN 0.423 nan 8.380 nan 0.000 0.492 93 Y N -1.285 119.107 120.300 0.153 0.000 2.636 93 Y HA 0.362 4.911 4.550 -0.000 0.000 0.260 93 Y C 1.710 177.736 175.900 0.209 0.000 1.177 93 Y CA -0.796 57.459 58.100 0.259 0.000 1.209 93 Y CB 0.154 38.732 38.460 0.197 0.000 1.166 93 Y HN 0.146 nan 8.280 nan 0.000 0.531 94 G N 0.316 109.166 108.800 0.084 0.000 2.217 94 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 94 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 94 G C 0.036 174.842 174.900 -0.158 0.000 0.990 94 G CA -0.157 44.847 45.100 -0.159 0.000 0.627 94 G HN 0.390 nan 8.290 nan 0.000 0.522 95 N N 0.442 119.128 118.700 -0.023 0.000 2.408 95 N HA 0.509 5.249 4.740 -0.000 0.000 0.257 95 N C -0.088 175.448 175.510 0.043 0.000 1.064 95 N CA -0.108 52.970 53.050 0.048 0.000 0.952 95 N CB 1.992 40.566 38.487 0.146 0.000 1.093 95 N HN 0.203 nan 8.380 nan 0.000 0.490 96 V N 1.864 121.727 119.914 -0.085 0.000 2.532 96 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 96 V C 0.292 176.170 176.094 -0.359 0.000 1.041 96 V CA -0.850 61.306 62.300 -0.240 0.000 0.926 96 V CB 1.592 33.172 31.823 -0.406 0.000 0.992 96 V HN 0.573 nan 8.190 nan 0.000 0.457 97 Q N 3.295 122.888 119.800 -0.345 0.000 2.244 97 Q HA 0.140 4.479 4.340 -0.000 0.000 0.276 97 Q C -1.403 174.514 176.000 -0.138 0.000 1.122 97 Q CA 0.664 56.151 55.803 -0.526 0.000 0.920 97 Q CB -0.056 28.373 28.738 -0.515 0.000 1.186 97 Q HN 0.450 nan 8.270 nan 0.000 0.393 98 F N 3.033 122.997 119.950 0.022 0.000 2.388 98 F HA 0.420 4.947 4.527 -0.000 0.000 0.358 98 F C 0.651 176.583 175.800 0.221 0.000 1.122 98 F CA -0.404 57.694 58.000 0.163 0.000 1.056 98 F CB 1.573 40.661 39.000 0.147 0.000 1.155 98 F HN 0.506 nan 8.300 nan 0.000 0.461 99 T N 1.729 116.570 114.554 0.479 0.000 2.919 99 T HA 0.907 5.257 4.350 -0.000 0.000 0.282 99 T C -0.311 174.566 174.700 0.295 0.000 1.020 99 T CA -0.526 61.814 62.100 0.399 0.000 0.994 99 T CB 1.550 70.662 68.868 0.407 0.000 1.180 99 T HN 0.758 nan 8.240 nan 0.000 0.566 100 G N 0.418 109.409 108.800 0.318 0.000 2.704 100 G HA2 0.664 4.624 3.960 -0.000 0.000 0.293 100 G HA3 0.664 4.624 3.960 -0.000 0.000 0.293 100 G C -2.105 173.036 174.900 0.401 0.000 1.421 100 G CA -0.721 44.552 45.100 0.288 0.000 0.870 100 G HN 0.856 nan 8.290 nan 0.000 0.492 101 Y N -0.707 119.698 120.300 0.174 0.000 2.609 101 Y HA 0.837 5.386 4.550 -0.000 0.000 0.336 101 Y C -1.219 174.855 175.900 0.291 0.000 1.129 101 Y CA -2.217 56.029 58.100 0.244 0.000 1.040 101 Y CB 1.163 39.731 38.460 0.180 0.000 1.310 101 Y HN 1.108 nan 8.280 nan 0.000 0.460 102 Y N -1.610 118.703 120.300 0.023 0.000 2.818 102 Y HA 0.857 5.407 4.550 -0.000 0.000 0.322 102 Y C -1.421 174.555 175.900 0.126 0.000 1.323 102 Y CA -2.101 55.923 58.100 -0.127 0.000 1.090 102 Y CB 1.021 39.386 38.460 -0.160 0.000 1.328 102 Y HN 0.607 nan 8.280 nan 0.000 0.482 103 T N 4.421 118.942 114.554 -0.054 0.000 2.947 103 T HA 0.384 4.734 4.350 -0.000 0.000 0.337 103 T C -2.914 171.705 174.700 -0.135 0.000 1.139 103 T CA -1.329 60.746 62.100 -0.040 0.000 0.992 103 T CB 0.640 69.653 68.868 0.241 0.000 1.043 103 T HN 0.389 nan 8.240 nan 0.000 0.498 104 P HA 0.230 nan 4.420 nan 0.000 0.275 104 P C -0.605 176.689 177.300 -0.011 0.000 1.227 104 P CA -0.366 62.623 63.100 -0.184 0.000 0.781 104 P CB 1.000 32.522 31.700 -0.297 0.000 0.906 105 V N 5.538 125.491 119.914 0.065 0.000 2.348 105 V HA 0.284 4.403 4.120 -0.000 0.000 0.270 105 V C 0.701 176.787 176.094 -0.014 0.000 1.037 105 V CA -0.361 61.969 62.300 0.051 0.000 0.872 105 V CB 0.397 32.257 31.823 0.063 0.000 1.002 105 V HN 0.401 nan 8.190 nan 0.000 0.464 106 I N 4.274 124.787 120.570 -0.095 0.000 2.412 106 I HA 0.416 4.586 4.170 -0.000 0.000 0.296 106 I C 0.091 176.116 176.117 -0.153 0.000 0.987 106 I CA -0.476 60.760 61.300 -0.108 0.000 1.180 106 I CB 1.838 39.743 38.000 -0.158 0.000 1.340 106 I HN 0.584 nan 8.210 nan 0.000 0.455 107 Q N 5.001 124.772 119.800 -0.049 0.000 2.274 107 Q HA 0.702 5.042 4.340 -0.000 0.000 0.256 107 Q C -1.139 174.860 176.000 -0.001 0.000 0.927 107 Q CA -0.394 55.385 55.803 -0.040 0.000 0.939 107 Q CB 1.468 30.268 28.738 0.103 0.000 1.201 107 Q HN 0.834 nan 8.270 nan 0.000 0.426 108 A N 3.870 126.525 122.820 -0.276 0.000 2.593 108 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 108 A C -1.490 175.838 177.584 -0.426 0.000 1.126 108 A CA -0.901 50.958 52.037 -0.297 0.000 0.695 108 A CB 1.648 20.500 19.000 -0.247 0.000 1.290 108 A HN 0.674 nan 8.150 nan 0.000 0.414 109 R N -0.617 119.700 120.500 -0.306 0.000 2.854 109 R HA 0.437 4.777 4.340 -0.000 0.000 0.271 109 R C 0.106 176.493 176.300 0.146 0.000 0.994 109 R CA -0.588 55.431 56.100 -0.134 0.000 0.945 109 R CB 0.644 30.720 30.300 -0.373 0.000 1.194 109 R HN 0.942 nan 8.270 nan 0.000 0.476 110 H N -0.502 118.688 119.070 0.201 0.000 2.423 110 H HA -0.035 4.521 4.556 -0.000 0.000 0.297 110 H C 0.422 175.908 175.328 0.264 0.000 1.075 110 H CA 1.716 57.864 56.048 0.167 0.000 1.342 110 H CB 0.350 30.083 29.762 -0.049 0.000 1.395 110 H HN 0.546 nan 8.280 nan 0.000 0.530 111 T N -0.761 113.957 114.554 0.273 0.000 2.876 111 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 111 T C -0.346 174.268 174.700 -0.144 0.000 1.014 111 T CA -1.389 60.774 62.100 0.105 0.000 0.986 111 T CB 2.259 71.150 68.868 0.038 0.000 1.021 111 T HN 0.317 nan 8.240 nan 0.000 0.458 112 R N 2.523 122.613 120.500 -0.685 0.000 2.449 112 R HA 0.411 4.751 4.340 -0.000 0.000 0.296 112 R C -0.372 175.800 176.300 -0.213 0.000 1.047 112 R CA -0.447 55.266 56.100 -0.644 0.000 1.018 112 R CB -0.038 29.679 30.300 -0.972 0.000 0.962 112 R HN 0.892 nan 8.270 nan 0.000 0.428 113 Q N 2.104 121.890 119.800 -0.024 0.000 2.364 113 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 113 Q C -0.149 175.925 176.000 0.124 0.000 0.956 113 Q CA -0.605 55.227 55.803 0.048 0.000 0.924 113 Q CB 1.722 30.505 28.738 0.074 0.000 1.413 113 Q HN 0.799 nan 8.270 nan 0.000 0.418 114 G N 3.005 111.817 108.800 0.021 0.000 2.602 114 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.310 114 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.310 114 G C 0.569 175.398 174.900 -0.118 0.000 1.183 114 G CA 0.618 45.701 45.100 -0.028 0.000 0.979 114 G HN 0.682 nan 8.290 nan 0.000 0.545 115 E N 0.723 120.766 120.200 -0.261 0.000 2.358 115 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 115 E C 0.874 177.224 176.600 -0.416 0.000 1.010 115 E CA 0.429 56.610 56.400 -0.366 0.000 0.856 115 E CB -0.059 29.360 29.700 -0.469 0.000 0.795 115 E HN 0.390 nan 8.360 nan 0.000 0.504 116 F N 1.839 121.765 119.950 -0.041 0.000 2.515 116 F HA 0.155 4.682 4.527 -0.000 0.000 0.353 116 F C 1.306 177.021 175.800 -0.141 0.000 1.213 116 F CA 0.009 57.995 58.000 -0.024 0.000 1.194 116 F CB 0.486 39.507 39.000 0.036 0.000 1.488 116 F HN -0.237 nan 8.300 nan 0.000 0.619 117 Q N 1.783 121.430 119.800 -0.255 0.000 2.086 117 Q HA 0.140 4.480 4.340 -0.000 0.000 0.220 117 Q C -1.083 174.675 176.000 -0.403 0.000 0.792 117 Q CA -0.022 55.557 55.803 -0.373 0.000 1.062 117 Q CB 0.666 29.092 28.738 -0.520 0.000 1.198 117 Q HN 0.549 nan 8.270 nan 0.000 0.466 118 Y N 1.118 121.596 120.300 0.296 0.000 2.464 118 Y HA 0.421 4.971 4.550 -0.000 0.000 0.326 118 Y C -2.215 173.806 175.900 0.201 0.000 0.969 118 Y CA -3.167 55.068 58.100 0.224 0.000 1.270 118 Y CB 0.928 39.472 38.460 0.140 0.000 1.103 118 Y HN -0.071 nan 8.280 nan 0.000 0.491 119 P HA 0.117 nan 4.420 nan 0.000 0.268 119 P C -0.396 176.881 177.300 -0.038 0.000 1.205 119 P CA 0.290 63.258 63.100 -0.220 0.000 0.771 119 P CB 0.890 32.354 31.700 -0.392 0.000 0.858 120 I N 3.479 123.966 120.570 -0.140 0.000 2.411 120 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 120 I C -0.295 175.906 176.117 0.140 0.000 1.012 120 I CA -0.779 60.628 61.300 0.178 0.000 1.119 120 I CB 0.754 38.890 38.000 0.226 0.000 1.261 120 I HN 0.291 nan 8.210 nan 0.000 0.448 121 Y N 5.390 125.977 120.300 0.478 0.000 2.354 121 Y HA 0.529 5.078 4.550 -0.000 0.000 0.322 121 Y C 0.774 176.947 175.900 0.455 0.000 1.253 121 Y CA -0.592 57.791 58.100 0.472 0.000 1.272 121 Y CB 0.914 39.740 38.460 0.610 0.000 1.255 121 Y HN 0.526 nan 8.280 nan 0.000 0.500 125 P HA 0.119 nan 4.420 nan 0.000 0.280 125 P C 0.683 177.858 177.300 -0.208 0.000 1.278 125 P CA -0.089 62.883 63.100 -0.214 0.000 0.787 125 P CB 0.963 32.587 31.700 -0.128 0.000 1.163 126 K N 0.393 120.715 120.400 -0.131 0.000 1.991 126 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 126 K C 2.186 178.724 176.600 -0.104 0.000 1.049 126 K CA 2.170 58.394 56.287 -0.105 0.000 0.932 126 K CB -0.687 31.772 32.500 -0.069 0.000 0.717 126 K HN 0.520 nan 8.250 nan 0.000 0.441 127 R N -0.428 120.016 120.500 -0.092 0.000 2.276 127 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 127 R C 1.921 178.161 176.300 -0.100 0.000 1.017 127 R CA 1.348 57.401 56.100 -0.078 0.000 1.010 127 R CB -0.354 29.913 30.300 -0.055 0.000 0.900 127 R HN 0.205 nan 8.270 nan 0.000 0.469 128 G N 0.982 109.685 108.800 -0.161 0.000 2.551 128 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 128 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 128 G C 1.341 176.117 174.900 -0.207 0.000 1.137 128 G CA -0.309 44.662 45.100 -0.216 0.000 0.798 128 G HN 0.234 nan 8.290 nan 0.000 0.536 129 R N -0.287 120.105 120.500 -0.180 0.000 2.313 129 R HA 0.287 4.627 4.340 -0.000 0.000 0.199 129 R C 1.874 178.195 176.300 0.035 0.000 0.958 129 R CA -0.119 55.940 56.100 -0.068 0.000 1.047 129 R CB -0.066 30.182 30.300 -0.088 0.000 0.955 129 R HN 0.330 nan 8.270 nan 0.000 0.481 130 L N -0.029 121.190 121.223 -0.006 0.000 2.179 130 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 130 L C 0.685 177.626 176.870 0.118 0.000 1.096 130 L CA 0.374 55.224 54.840 0.017 0.000 0.779 130 L CB -0.108 41.941 42.059 -0.016 0.000 0.922 130 L HN -0.023 nan 8.230 nan 0.000 0.443 131 S N 0.562 116.296 115.700 0.058 0.000 2.558 131 S HA 0.091 4.560 4.470 -0.000 0.000 0.288 131 S C 0.554 175.144 174.600 -0.016 0.000 1.318 131 S CA -0.387 57.822 58.200 0.014 0.000 1.056 131 S CB 0.778 63.924 63.200 -0.089 0.000 0.853 131 S HN 0.396 nan 8.310 nan 0.000 0.505 132 S N 2.698 118.276 115.700 -0.204 0.000 2.681 132 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 132 S C 1.170 175.537 174.600 -0.389 0.000 1.209 132 S CA -0.846 57.062 58.200 -0.485 0.000 0.988 132 S CB 0.724 63.451 63.200 -0.788 0.000 1.006 132 S HN 0.771 nan 8.310 nan 0.000 0.558 133 R N 0.303 120.582 120.500 -0.369 0.000 2.083 133 R HA -0.131 4.208 4.340 -0.000 0.000 0.237 133 R C 2.335 178.244 176.300 -0.652 0.000 1.137 133 R CA 1.641 57.463 56.100 -0.463 0.000 0.951 133 R CB -1.197 28.952 30.300 -0.251 0.000 0.851 133 R HN 0.835 nan 8.270 nan 0.000 0.434 134 A N 0.962 123.532 122.820 -0.418 0.000 1.940 134 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 134 A C 1.898 179.399 177.584 -0.138 0.000 1.176 134 A CA 1.792 53.686 52.037 -0.239 0.000 0.631 134 A CB -0.422 18.502 19.000 -0.127 0.000 0.814 134 A HN 0.575 nan 8.150 nan 0.000 0.446 135 E N -0.413 119.678 120.200 -0.181 0.000 2.107 135 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 135 E C 1.827 178.351 176.600 -0.127 0.000 0.982 135 E CA 1.022 57.351 56.400 -0.119 0.000 0.809 135 E CB -0.248 29.377 29.700 -0.125 0.000 0.756 135 E HN 0.702 nan 8.360 nan 0.000 0.459 136 I N 0.480 120.889 120.570 -0.268 0.000 2.394 136 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 136 I C 1.926 178.031 176.117 -0.020 0.000 1.136 136 I CA 0.808 61.903 61.300 -0.342 0.000 1.425 136 I CB -0.181 37.313 38.000 -0.843 0.000 1.079 136 I HN 0.121 nan 8.210 nan 0.000 0.425 137 Y N 0.886 121.148 120.300 -0.064 0.000 2.242 137 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 137 Y C 2.619 178.570 175.900 0.085 0.000 1.137 137 Y CA 0.633 58.781 58.100 0.079 0.000 1.181 137 Y CB -1.002 37.517 38.460 0.098 0.000 0.989 137 Y HN 0.125 nan 8.280 nan 0.000 0.527 138 A N -0.884 122.056 122.820 0.201 0.000 2.206 138 A HA 0.370 4.690 4.320 -0.000 0.000 0.211 138 A C 1.720 179.369 177.584 0.108 0.000 1.158 138 A CA 0.987 53.102 52.037 0.131 0.000 0.761 138 A CB -0.774 18.274 19.000 0.082 0.000 0.801 138 A HN 0.554 nan 8.150 nan 0.000 0.473 139 G N -2.036 106.828 108.800 0.106 0.000 2.309 139 G HA2 0.142 4.102 3.960 -0.000 0.000 0.183 139 G HA3 0.142 4.102 3.960 -0.000 0.000 0.183 139 G C 0.746 175.675 174.900 0.049 0.000 1.063 139 G CA 0.461 45.624 45.100 0.106 0.000 0.768 139 G HN 1.170 nan 8.290 nan 0.000 0.490 140 A N -0.798 122.011 122.820 -0.019 0.000 1.970 140 A HA 0.563 4.883 4.320 -0.000 0.000 0.216 140 A C 1.356 178.913 177.584 -0.045 0.000 1.170 140 A CA 0.994 53.002 52.037 -0.047 0.000 0.645 140 A CB 0.060 18.999 19.000 -0.101 0.000 0.816 140 A HN 0.742 nan 8.150 nan 0.000 0.447 141 L N -0.138 121.041 121.223 -0.073 0.000 2.343 141 L HA 0.344 4.683 4.340 -0.000 0.000 0.275 141 L C 0.722 177.711 176.870 0.197 0.000 1.056 141 L CA -0.566 54.268 54.840 -0.011 0.000 0.804 141 L CB 1.593 43.535 42.059 -0.195 0.000 1.203 141 L HN 0.183 nan 8.230 nan 0.000 0.440 142 S N 0.171 116.057 115.700 0.310 0.000 2.579 142 S HA 0.003 4.473 4.470 -0.000 0.000 0.275 142 S C 0.602 175.403 174.600 0.335 0.000 1.345 142 S CA -0.478 57.901 58.200 0.298 0.000 1.031 142 S CB 0.666 64.027 63.200 0.269 0.000 0.892 142 S HN 0.635 nan 8.310 nan 0.000 0.529 143 D N 1.678 122.204 120.400 0.210 0.000 2.310 143 D HA -0.059 4.581 4.640 -0.000 0.000 0.212 143 D C 1.673 178.021 176.300 0.080 0.000 0.965 143 D CA 0.919 55.026 54.000 0.178 0.000 0.879 143 D CB 0.019 40.912 40.800 0.155 0.000 0.921 143 D HN 0.748 nan 8.370 nan 0.000 0.510 144 K N -0.442 119.935 120.400 -0.039 0.000 2.486 144 K HA -0.085 4.235 4.320 -0.000 0.000 0.194 144 K C 0.559 176.980 176.600 -0.298 0.000 1.033 144 K CA 0.723 56.886 56.287 -0.207 0.000 1.004 144 K CB -0.134 32.165 32.500 -0.336 0.000 0.798 144 K HN 0.167 nan 8.250 nan 0.000 0.495 145 Y N 1.374 121.739 120.300 0.109 0.000 2.457 145 Y HA 0.338 4.887 4.550 -0.000 0.000 0.263 145 Y C 0.464 176.446 175.900 0.136 0.000 1.164 145 Y CA -0.807 57.377 58.100 0.139 0.000 1.274 145 Y CB 0.231 38.806 38.460 0.192 0.000 1.097 145 Y HN -0.071 nan 8.280 nan 0.000 0.523 146 I N 0.841 121.460 120.570 0.081 0.000 2.395 146 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 146 I C 0.706 176.780 176.117 -0.071 0.000 1.023 146 I CA 0.136 61.321 61.300 -0.191 0.000 1.350 146 I CB 1.518 39.279 38.000 -0.399 0.000 1.409 146 I HN 0.148 nan 8.210 nan 0.000 0.507 147 L N 5.592 126.799 121.223 -0.027 0.000 2.316 147 L HA 0.427 4.766 4.340 -0.000 0.000 0.207 147 L C 0.739 177.744 176.870 0.226 0.000 1.070 147 L CA 0.290 55.203 54.840 0.121 0.000 0.820 147 L CB 0.034 42.169 42.059 0.127 0.000 0.992 147 L HN 0.775 nan 8.230 nan 0.000 0.466 148 A N -1.723 121.142 122.820 0.074 0.000 2.566 148 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 148 A C -2.172 175.316 177.584 -0.161 0.000 1.071 148 A CA -0.424 51.667 52.037 0.089 0.000 0.658 148 A CB 0.641 19.778 19.000 0.228 0.000 1.285 148 A HN -0.001 nan 8.150 nan 0.000 0.427 149 Y N 1.278 121.640 120.300 0.103 0.000 2.326 149 Y HA 0.533 5.082 4.550 -0.000 0.000 0.331 149 Y C 0.989 177.009 175.900 0.201 0.000 0.962 149 Y CA -0.034 58.143 58.100 0.128 0.000 1.167 149 Y CB 2.052 40.579 38.460 0.113 0.000 1.148 149 Y HN 0.827 nan 8.280 nan 0.000 0.463 150 S N 0.594 116.516 115.700 0.369 0.000 2.681 150 S HA 0.196 4.666 4.470 -0.000 0.000 0.270 150 S C 0.610 175.531 174.600 0.535 0.000 1.209 150 S CA -0.635 57.811 58.200 0.409 0.000 0.988 150 S CB 0.875 64.220 63.200 0.242 0.000 1.006 150 S HN 0.728 nan 8.310 nan 0.000 0.558 151 N N -0.395 118.546 118.700 0.402 0.000 2.270 151 N HA 0.180 4.920 4.740 -0.000 0.000 0.198 151 N C -0.369 175.286 175.510 0.243 0.000 1.117 151 N CA -0.235 52.895 53.050 0.134 0.000 0.845 151 N CB 0.284 38.613 38.487 -0.262 0.000 0.980 151 N HN 0.463 nan 8.380 nan 0.000 0.486 152 S N -0.028 115.816 115.700 0.240 0.000 2.649 152 S HA 0.419 4.889 4.470 -0.000 0.000 0.274 152 S C -0.952 173.507 174.600 -0.235 0.000 1.176 152 S CA -0.873 57.297 58.200 -0.050 0.000 0.988 152 S CB 0.421 63.624 63.200 0.005 0.000 1.071 152 S HN 0.190 nan 8.310 nan 0.000 0.478 156 N N 0.698 119.458 118.700 0.101 0.000 2.120 156 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 156 N C 1.551 177.150 175.510 0.148 0.000 1.024 156 N CA 0.740 53.859 53.050 0.114 0.000 0.852 156 N CB -0.336 38.263 38.487 0.185 0.000 1.003 156 N HN 0.169 nan 8.380 nan 0.000 0.424 157 F N 1.458 121.454 119.950 0.076 0.000 2.146 157 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 157 F C 1.127 176.974 175.800 0.078 0.000 1.096 157 F CA 0.607 58.661 58.000 0.090 0.000 1.275 157 F CB -0.056 39.009 39.000 0.108 0.000 1.008 157 F HN -0.138 nan 8.300 nan 0.000 0.480 161 V N 2.264 122.061 119.914 -0.196 0.000 2.453 161 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 161 V C 2.405 178.449 176.094 -0.083 0.000 1.048 161 V CA 1.404 63.596 62.300 -0.179 0.000 1.049 161 V CB -0.190 31.568 31.823 -0.109 0.000 0.672 161 V HN 0.203 nan 8.190 nan 0.000 0.457 162 Q N 0.152 119.949 119.800 -0.005 0.000 2.167 162 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 162 Q C 2.100 178.154 176.000 0.090 0.000 0.970 162 Q CA 1.410 57.255 55.803 0.071 0.000 0.855 162 Q CB -0.377 28.359 28.738 -0.003 0.000 0.911 162 Q HN 0.761 nan 8.270 nan 0.000 0.438 163 G N 0.109 108.985 108.800 0.126 0.000 2.259 163 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 163 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 163 G C 0.364 175.500 174.900 0.394 0.000 1.001 163 G CA 0.521 45.766 45.100 0.242 0.000 0.627 163 G HN 0.686 nan 8.290 nan 0.000 0.501 164 S N -1.693 114.165 115.700 0.265 0.000 2.683 164 S HA 0.925 5.395 4.470 -0.000 0.000 0.269 164 S C -0.295 174.239 174.600 -0.111 0.000 1.165 164 S CA 0.351 58.603 58.200 0.087 0.000 0.840 164 S CB 1.613 64.817 63.200 0.006 0.000 1.169 164 S HN 2.279 nan 8.310 nan 0.000 0.490 165 G N -0.535 108.103 108.800 -0.270 0.000 2.384 165 G HA2 0.457 4.417 3.960 -0.000 0.000 0.300 165 G HA3 0.457 4.417 3.960 -0.000 0.000 0.300 165 G C -2.308 172.445 174.900 -0.244 0.000 1.582 165 G CA -0.829 44.145 45.100 -0.211 0.000 0.875 165 G HN 0.617 nan 8.290 nan 0.000 0.628 166 Y N 0.613 120.905 120.300 -0.013 0.000 2.319 166 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 166 Y C 0.845 176.573 175.900 -0.287 0.000 1.133 166 Y CA -0.489 57.595 58.100 -0.027 0.000 1.265 166 Y CB 1.209 39.715 38.460 0.075 0.000 1.218 166 Y HN 0.238 nan 8.280 nan 0.000 0.508 167 I N 3.419 123.824 120.570 -0.276 0.000 2.330 167 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 167 I C -0.515 175.300 176.117 -0.504 0.000 1.001 167 I CA -0.793 60.128 61.300 -0.632 0.000 1.193 167 I CB 1.115 38.357 38.000 -1.264 0.000 1.345 167 I HN 0.607 nan 8.210 nan 0.000 0.461 168 D N 5.138 125.283 120.400 -0.425 0.000 2.373 168 D HA 0.291 4.931 4.640 -0.000 0.000 0.227 168 D C 0.429 176.504 176.300 -0.374 0.000 1.091 168 D CA -0.244 53.589 54.000 -0.278 0.000 0.840 168 D CB 0.621 41.342 40.800 -0.133 0.000 1.060 168 D HN 0.264 nan 8.370 nan 0.000 0.502 169 F N 2.492 122.363 119.950 -0.132 0.000 2.811 169 F HA 0.222 4.748 4.527 -0.000 0.000 0.301 169 F C 2.137 177.849 175.800 -0.148 0.000 1.151 169 F CA 0.353 58.237 58.000 -0.194 0.000 1.412 169 F CB -0.131 38.744 39.000 -0.210 0.000 1.113 169 F HN 0.651 nan 8.300 nan 0.000 0.579 170 G N 1.676 110.497 108.800 0.034 0.000 2.395 170 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.300 170 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.300 170 G C 0.297 175.220 174.900 0.037 0.000 0.998 170 G CA 0.872 45.986 45.100 0.024 0.000 1.046 170 G HN 0.536 nan 8.290 nan 0.000 0.513 171 D N -2.692 117.741 120.400 0.054 0.000 2.516 171 D HA 0.379 5.019 4.640 -0.000 0.000 0.241 171 D C 1.582 177.897 176.300 0.025 0.000 1.246 171 D CA 0.804 54.828 54.000 0.040 0.000 0.808 171 D CB -0.259 40.571 40.800 0.051 0.000 1.147 171 D HN 1.433 nan 8.370 nan 0.000 0.527 172 G N 0.893 109.704 108.800 0.018 0.000 2.436 172 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.204 172 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.204 172 G C 0.407 175.296 174.900 -0.018 0.000 1.026 172 G CA 0.110 45.207 45.100 -0.006 0.000 0.658 172 G HN 0.844 nan 8.290 nan 0.000 0.499 173 S N 2.093 117.801 115.700 0.014 0.000 2.568 173 S HA 0.536 5.006 4.470 -0.000 0.000 0.282 173 S C -1.712 172.878 174.600 -0.017 0.000 1.338 173 S CA -0.281 57.928 58.200 0.015 0.000 1.045 173 S CB 0.999 64.242 63.200 0.073 0.000 0.873 173 S HN 0.352 nan 8.310 nan 0.000 0.516 174 P HA 0.198 nan 4.420 nan 0.000 0.269 174 P C -0.785 176.486 177.300 -0.048 0.000 1.217 174 P CA -0.539 62.380 63.100 -0.302 0.000 0.783 174 P CB 0.206 31.593 31.700 -0.520 0.000 0.898 175 L N 2.664 123.855 121.223 -0.053 0.000 2.477 175 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 175 L C 0.914 178.069 176.870 0.476 0.000 1.157 175 L CA 0.645 55.596 54.840 0.184 0.000 0.889 175 L CB -0.834 41.279 42.059 0.089 0.000 1.158 175 L HN 0.333 nan 8.230 nan 0.000 0.473 176 N N 3.022 121.964 118.700 0.403 0.000 2.422 176 N HA 0.049 4.789 4.740 -0.000 0.000 0.264 176 N C -0.967 174.845 175.510 0.503 0.000 1.063 176 N CA -0.395 52.960 53.050 0.508 0.000 0.959 176 N CB 0.487 39.336 38.487 0.604 0.000 1.087 176 N HN 0.307 nan 8.380 nan 0.000 0.483 177 F N 5.614 125.768 119.950 0.340 0.000 2.434 177 F HA 0.322 4.848 4.527 -0.000 0.000 0.358 177 F C -0.723 175.233 175.800 0.259 0.000 1.136 177 F CA -0.894 57.123 58.000 0.029 0.000 1.157 177 F CB -0.131 38.755 39.000 -0.190 0.000 1.167 177 F HN 0.273 nan 8.300 nan 0.000 0.539 178 F N 5.271 124.829 119.950 -0.652 0.000 2.423 178 F HA 0.201 4.728 4.527 -0.000 0.000 0.356 178 F C 0.809 176.154 175.800 -0.758 0.000 1.170 178 F CA -0.941 56.733 58.000 -0.543 0.000 1.163 178 F CB -0.497 38.186 39.000 -0.528 0.000 1.318 178 F HN 0.441 nan 8.300 nan 0.000 0.569 179 S N 2.639 118.016 115.700 -0.537 0.000 2.614 179 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 179 S C -0.494 174.148 174.600 0.071 0.000 1.303 179 S CA -0.643 57.341 58.200 -0.360 0.000 1.000 179 S CB 0.543 63.682 63.200 -0.102 0.000 0.935 179 S HN 0.459 nan 8.310 nan 0.000 0.551 180 Y N 1.631 121.932 120.300 0.002 0.000 2.697 180 Y HA 0.389 4.938 4.550 -0.000 0.000 0.349 180 Y C 0.971 176.839 175.900 -0.053 0.000 1.120 180 Y CA 0.008 58.084 58.100 -0.040 0.000 1.468 180 Y CB -0.217 38.216 38.460 -0.046 0.000 1.182 180 Y HN 0.855 nan 8.280 nan 0.000 0.525 181 A N 3.842 126.494 122.820 -0.280 0.000 2.014 181 A HA 0.568 4.887 4.320 -0.000 0.000 0.210 181 A C 1.078 178.530 177.584 -0.219 0.000 1.188 181 A CA 0.946 52.889 52.037 -0.157 0.000 0.731 181 A CB -0.273 18.665 19.000 -0.103 0.000 0.858 181 A HN 0.957 nan 8.150 nan 0.000 0.464 182 G N -1.454 107.034 108.800 -0.520 0.000 2.341 182 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 182 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 182 G C -1.388 173.266 174.900 -0.409 0.000 1.274 182 G CA -0.057 44.846 45.100 -0.328 0.000 0.853 182 G HN 0.326 nan 8.290 nan 0.000 0.493 183 K N -0.746 119.622 120.400 -0.054 0.000 2.499 183 K HA 0.465 4.785 4.320 -0.000 0.000 0.277 183 K C -0.638 176.067 176.600 0.176 0.000 1.025 183 K CA -0.794 55.456 56.287 -0.062 0.000 0.900 183 K CB 1.710 34.184 32.500 -0.043 0.000 1.494 183 K HN 0.794 nan 8.250 nan 0.000 0.442 184 N N -0.817 117.960 118.700 0.129 0.000 2.405 184 N HA 0.166 4.906 4.740 -0.000 0.000 0.269 184 N C 0.347 175.931 175.510 0.123 0.000 1.249 184 N CA -0.344 52.842 53.050 0.227 0.000 0.974 184 N CB 0.368 38.991 38.487 0.227 0.000 1.204 184 N HN 0.591 nan 8.380 nan 0.000 0.565 185 G N -1.147 107.698 108.800 0.075 0.000 3.530 185 G HA2 0.110 4.069 3.960 -0.000 0.000 0.269 185 G HA3 0.110 4.069 3.960 -0.000 0.000 0.269 185 G C -0.415 174.311 174.900 -0.290 0.000 1.314 185 G CA -0.214 44.833 45.100 -0.090 0.000 1.441 185 G HN 0.568 nan 8.290 nan 0.000 0.595 186 H N -0.235 118.844 119.070 0.015 0.000 2.679 186 H HA 0.485 5.041 4.556 -0.000 0.000 0.360 186 H C -0.198 175.146 175.328 0.026 0.000 1.105 186 H CA -0.692 55.361 56.048 0.010 0.000 1.196 186 H CB 2.183 31.943 29.762 -0.002 0.000 1.636 186 H HN 0.240 nan 8.280 nan 0.000 0.531 187 A N 2.698 125.594 122.820 0.127 0.000 2.425 187 A HA 0.083 4.403 4.320 -0.000 0.000 0.249 187 A C -0.589 177.071 177.584 0.126 0.000 1.084 187 A CA -0.173 51.928 52.037 0.106 0.000 0.781 187 A CB -0.098 18.941 19.000 0.065 0.000 1.019 187 A HN 0.646 nan 8.150 nan 0.000 0.490 188 Y N 2.073 122.384 120.300 0.019 0.000 2.442 188 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 188 Y C 0.500 176.411 175.900 0.018 0.000 1.129 188 Y CA 0.495 58.601 58.100 0.010 0.000 1.365 188 Y CB 0.421 38.874 38.460 -0.011 0.000 1.233 188 Y HN 0.624 nan 8.280 nan 0.000 0.529 189 R N 4.527 124.617 120.500 -0.684 0.000 2.409 189 R HA 0.266 4.606 4.340 -0.000 0.000 0.313 189 R C -0.720 175.101 176.300 -0.799 0.000 0.953 189 R CA -0.839 54.945 56.100 -0.527 0.000 0.849 189 R CB 1.749 31.901 30.300 -0.247 0.000 1.171 189 R HN 0.666 nan 8.270 nan 0.000 0.458 190 S N 3.174 118.530 115.700 -0.573 0.000 2.531 190 S HA 0.093 4.563 4.470 -0.000 0.000 0.279 190 S C 1.654 176.176 174.600 -0.130 0.000 1.305 190 S CA -0.632 57.404 58.200 -0.273 0.000 1.058 190 S CB 0.387 63.606 63.200 0.032 0.000 0.899 190 S HN 0.488 nan 8.310 nan 0.000 0.493 191 I N 5.254 125.801 120.570 -0.039 0.000 2.830 191 I HA -0.015 4.155 4.170 -0.000 0.000 0.263 191 I C 2.350 178.399 176.117 -0.114 0.000 1.230 191 I CA 1.031 62.268 61.300 -0.104 0.000 1.480 191 I CB -1.941 35.968 38.000 -0.152 0.000 1.095 191 I HN 0.823 nan 8.210 nan 0.000 0.455 192 G N 1.057 109.833 108.800 -0.040 0.000 2.421 192 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 192 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 192 G C 1.771 176.640 174.900 -0.052 0.000 1.171 192 G CA 0.663 45.741 45.100 -0.037 0.000 0.775 192 G HN 0.352 nan 8.290 nan 0.000 0.543 193 K N 0.177 120.551 120.400 -0.044 0.000 2.147 193 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 193 K C 2.506 179.065 176.600 -0.069 0.000 1.049 193 K CA 1.093 57.352 56.287 -0.046 0.000 0.936 193 K CB -0.138 32.336 32.500 -0.042 0.000 0.722 193 K HN 0.228 nan 8.250 nan 0.000 0.446 194 V N 1.654 121.507 119.914 -0.101 0.000 2.270 194 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 194 V C 2.295 178.309 176.094 -0.134 0.000 1.043 194 V CA 1.590 63.816 62.300 -0.122 0.000 1.014 194 V CB -0.363 31.362 31.823 -0.164 0.000 0.645 194 V HN 0.326 nan 8.190 nan 0.000 0.447 195 L N -0.814 120.306 121.223 -0.173 0.000 2.291 195 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 195 L C 2.281 179.097 176.870 -0.090 0.000 1.120 195 L CA 1.178 55.912 54.840 -0.178 0.000 0.799 195 L CB -0.378 41.523 42.059 -0.262 0.000 0.925 195 L HN 0.304 nan 8.230 nan 0.000 0.446 196 I N -0.096 120.435 120.570 -0.064 0.000 2.286 196 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 196 I C 1.762 177.865 176.117 -0.024 0.000 1.104 196 I CA 1.328 62.611 61.300 -0.029 0.000 1.397 196 I CB -0.198 37.791 38.000 -0.018 0.000 1.072 196 I HN 0.215 nan 8.210 nan 0.000 0.417 197 D N 0.424 120.804 120.400 -0.034 0.000 2.183 197 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 197 D C 2.250 178.537 176.300 -0.022 0.000 0.969 197 D CA 0.761 54.746 54.000 -0.026 0.000 0.842 197 D CB -0.055 40.727 40.800 -0.031 0.000 0.957 197 D HN 0.141 nan 8.370 nan 0.000 0.484 198 R N -0.283 120.196 120.500 -0.034 0.000 2.148 198 R HA 0.109 4.449 4.340 -0.000 0.000 0.223 198 R C 0.893 177.194 176.300 0.001 0.000 1.088 198 R CA 0.847 56.934 56.100 -0.022 0.000 0.985 198 R CB 0.057 30.331 30.300 -0.044 0.000 0.880 198 R HN 0.174 nan 8.270 nan 0.000 0.451 199 G N 1.480 110.280 108.800 0.001 0.000 2.325 199 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 199 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 199 G C -0.143 174.780 174.900 0.038 0.000 1.108 199 G CA -0.080 45.032 45.100 0.020 0.000 0.881 199 G HN 0.430 nan 8.290 nan 0.000 0.494 200 E N -1.061 119.159 120.200 0.033 0.000 2.968 200 E HA 0.316 4.666 4.350 -0.000 0.000 0.202 200 E C 0.101 176.742 176.600 0.068 0.000 0.979 200 E CA -0.209 56.233 56.400 0.071 0.000 1.192 200 E CB 1.500 31.255 29.700 0.093 0.000 1.059 200 E HN 0.296 nan 8.360 nan 0.000 0.470 201 V N 1.471 121.415 119.914 0.050 0.000 2.628 201 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 201 V C 0.344 176.481 176.094 0.072 0.000 1.045 201 V CA -0.914 61.421 62.300 0.058 0.000 0.905 201 V CB 2.150 33.993 31.823 0.035 0.000 0.997 201 V HN 0.110 nan 8.190 nan 0.000 0.436 210 A N 1.828 124.576 122.820 -0.119 0.000 2.015 210 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 210 A C 2.056 179.713 177.584 0.123 0.000 1.163 210 A CA 1.278 53.328 52.037 0.021 0.000 0.646 210 A CB -0.618 18.391 19.000 0.015 0.000 0.806 210 A HN 0.356 nan 8.150 nan 0.000 0.448 211 I N -1.028 119.576 120.570 0.057 0.000 2.546 211 I HA -0.185 3.985 4.170 -0.000 0.000 0.255 211 I C 2.575 178.784 176.117 0.154 0.000 1.163 211 I CA 1.301 62.637 61.300 0.060 0.000 1.457 211 I CB -0.325 37.649 38.000 -0.044 0.000 1.092 211 I HN 0.384 nan 8.210 nan 0.000 0.434 212 R N 0.569 121.151 120.500 0.137 0.000 2.092 212 R HA -0.246 4.093 4.340 -0.000 0.000 0.231 212 R C 2.485 178.897 176.300 0.187 0.000 1.119 212 R CA 1.734 57.924 56.100 0.151 0.000 0.970 212 R CB -0.312 30.068 30.300 0.134 0.000 0.864 212 R HN 0.359 nan 8.270 nan 0.000 0.440 213 H N -0.984 118.154 119.070 0.113 0.000 2.389 213 H HA -0.148 4.407 4.556 -0.000 0.000 0.299 213 H C 1.610 177.034 175.328 0.160 0.000 1.081 213 H CA 2.015 58.128 56.048 0.108 0.000 1.345 213 H CB -0.443 29.373 29.762 0.091 0.000 1.393 213 H HN 0.395 nan 8.280 nan 0.000 0.520 214 W N 1.030 122.298 121.300 -0.053 0.000 2.358 214 W HA -0.063 4.597 4.660 -0.000 0.000 0.303 214 W C 2.568 179.043 176.519 -0.073 0.000 1.208 214 W CA 2.108 59.396 57.345 -0.095 0.000 1.274 214 W CB -0.609 28.778 29.460 -0.122 0.000 1.138 214 W HN 0.261 nan 8.180 nan 0.000 0.515 215 G N -0.075 108.910 108.800 0.309 0.000 2.432 215 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 215 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 215 G C 1.217 176.110 174.900 -0.011 0.000 1.135 215 G CA 1.144 46.350 45.100 0.177 0.000 0.767 215 G HN 0.435 nan 8.290 nan 0.000 0.550 216 E N -0.277 119.899 120.200 -0.040 0.000 2.285 216 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 216 E C 2.536 179.039 176.600 -0.160 0.000 0.997 216 E CA 0.967 57.322 56.400 -0.076 0.000 0.845 216 E CB 0.051 29.733 29.700 -0.031 0.000 0.782 216 E HN 0.315 nan 8.360 nan 0.000 0.491 217 T N -0.076 114.327 114.554 -0.253 0.000 2.896 217 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 217 T C 0.357 174.814 174.700 -0.406 0.000 1.050 217 T CA 0.866 62.767 62.100 -0.331 0.000 1.140 217 T CB -0.042 68.587 68.868 -0.399 0.000 0.877 217 T HN 0.128 nan 8.240 nan 0.000 0.457 218 H N 1.040 119.769 119.070 -0.569 0.000 2.508 218 H HA 0.564 5.120 4.556 -0.000 0.000 0.344 218 H C 0.613 175.759 175.328 -0.302 0.000 1.192 218 H CA -0.947 54.780 56.048 -0.536 0.000 1.290 218 H CB 0.579 29.761 29.762 -0.967 0.000 1.571 218 H HN 0.150 nan 8.280 nan 0.000 0.555 219 S N 0.001 115.642 115.700 -0.098 0.000 2.617 219 S HA -0.006 4.464 4.470 -0.000 0.000 0.259 219 S C 1.413 176.007 174.600 -0.011 0.000 1.301 219 S CA -0.444 57.725 58.200 -0.052 0.000 0.984 219 S CB 1.068 64.245 63.200 -0.040 0.000 0.954 219 S HN 0.785 nan 8.310 nan 0.000 0.572 220 E N 1.269 121.473 120.200 0.007 0.000 2.085 220 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 220 E C 2.068 178.691 176.600 0.039 0.000 0.994 220 E CA 1.996 58.412 56.400 0.025 0.000 0.801 220 E CB -1.010 28.734 29.700 0.073 0.000 0.743 220 E HN 0.790 nan 8.360 nan 0.000 0.453 221 A N 0.501 123.348 122.820 0.046 0.000 1.933 221 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 221 A C 2.030 179.662 177.584 0.079 0.000 1.175 221 A CA 1.727 53.799 52.037 0.059 0.000 0.628 221 A CB -0.523 18.507 19.000 0.049 0.000 0.814 221 A HN 0.388 nan 8.150 nan 0.000 0.444 222 E N -0.495 119.757 120.200 0.086 0.000 2.158 222 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 222 E C 1.908 178.658 176.600 0.250 0.000 0.982 222 E CA 0.974 57.465 56.400 0.153 0.000 0.823 222 E CB -0.122 29.651 29.700 0.122 0.000 0.766 222 E HN 0.430 nan 8.360 nan 0.000 0.468 223 V N 1.285 121.310 119.914 0.184 0.000 2.323 223 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 223 V C 2.432 178.581 176.094 0.091 0.000 1.041 223 V CA 1.723 64.153 62.300 0.217 0.000 1.025 223 V CB -0.459 31.421 31.823 0.095 0.000 0.656 223 V HN 0.173 nan 8.190 nan 0.000 0.451 224 R N 0.236 120.772 120.500 0.061 0.000 2.091 224 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 224 R C 2.441 178.823 176.300 0.136 0.000 1.136 224 R CA 1.969 58.118 56.100 0.083 0.000 0.959 224 R CB -0.373 29.960 30.300 0.054 0.000 0.856 224 R HN 0.538 nan 8.270 nan 0.000 0.437 225 E N 0.748 121.011 120.200 0.105 0.000 2.085 225 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 225 E C 1.932 178.548 176.600 0.027 0.000 0.994 225 E CA 1.335 57.783 56.400 0.080 0.000 0.801 225 E CB -0.154 29.596 29.700 0.084 0.000 0.743 225 E HN 0.347 nan 8.360 nan 0.000 0.453 226 L N 0.796 122.014 121.223 -0.007 0.000 2.056 226 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 226 L C 2.417 179.168 176.870 -0.197 0.000 1.078 226 L CA 1.300 56.046 54.840 -0.157 0.000 0.749 226 L CB -0.417 41.434 42.059 -0.347 0.000 0.901 226 L HN 0.133 nan 8.230 nan 0.000 0.433 227 L N -0.792 120.329 121.223 -0.170 0.000 2.201 227 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 227 L C 2.091 178.965 176.870 0.007 0.000 1.105 227 L CA 0.906 55.606 54.840 -0.233 0.000 0.775 227 L CB -0.654 41.316 42.059 -0.149 0.000 0.913 227 L HN 0.353 nan 8.230 nan 0.000 0.440 228 E N -0.116 120.113 120.200 0.049 0.000 2.516 228 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 228 E C 1.751 178.326 176.600 -0.041 0.000 1.069 228 E CA 0.167 56.570 56.400 0.004 0.000 0.876 228 E CB 0.132 29.856 29.700 0.039 0.000 0.843 228 E HN 0.458 nan 8.360 nan 0.000 0.530 229 Q N 0.202 119.970 119.800 -0.053 0.000 2.378 229 Q HA -0.023 4.317 4.340 -0.000 0.000 0.205 229 Q C 0.449 176.406 176.000 -0.072 0.000 0.954 229 Q CA 0.509 56.269 55.803 -0.073 0.000 0.901 229 Q CB -0.123 28.554 28.738 -0.103 0.000 0.981 229 Q HN 0.061 nan 8.270 nan 0.000 0.483 230 N N 2.021 120.709 118.700 -0.021 0.000 2.589 230 N HA 0.100 4.840 4.740 -0.000 0.000 0.232 230 N C -1.926 173.577 175.510 -0.011 0.000 1.015 230 N CA -1.950 51.090 53.050 -0.017 0.000 0.931 230 N CB 1.192 39.772 38.487 0.155 0.000 1.150 230 N HN -0.164 nan 8.380 nan 0.000 0.512 231 P HA -0.078 nan 4.420 nan 0.000 0.225 231 P C 0.220 177.479 177.300 -0.067 0.000 1.148 231 P CA 0.418 63.431 63.100 -0.144 0.000 0.779 231 P CB 0.332 31.935 31.700 -0.161 0.000 0.780 232 S N -0.516 115.210 115.700 0.043 0.000 2.564 232 S HA 0.364 4.833 4.470 -0.000 0.000 0.278 232 S C -0.852 173.785 174.600 0.062 0.000 1.333 232 S CA -0.404 57.852 58.200 0.094 0.000 1.048 232 S CB -0.402 62.895 63.200 0.162 0.000 0.900 232 S HN 0.003 nan 8.310 nan 0.000 0.505 233 F N 4.222 124.044 119.950 -0.213 0.000 2.574 233 F HA 0.551 5.078 4.527 -0.000 0.000 0.313 233 F C -0.930 174.475 175.800 -0.659 0.000 1.130 233 F CA -0.677 57.088 58.000 -0.393 0.000 0.936 233 F CB 1.427 40.163 39.000 -0.441 0.000 1.219 233 F HN 0.350 nan 8.300 nan 0.000 0.445 234 V N 5.897 125.186 119.914 -1.041 0.000 2.532 234 V HA 0.407 4.526 4.120 -0.000 0.000 0.295 234 V C -0.692 174.557 176.094 -1.408 0.000 1.041 234 V CA -0.527 61.112 62.300 -1.101 0.000 0.926 234 V CB 1.478 32.756 31.823 -0.909 0.000 0.992 234 V HN 0.520 nan 8.190 nan 0.000 0.457 235 F N 3.795 123.274 119.950 -0.786 0.000 2.443 235 F HA 0.718 5.245 4.527 -0.000 0.000 0.335 235 F C -0.140 175.172 175.800 -0.813 0.000 1.104 235 F CA -0.700 56.964 58.000 -0.560 0.000 1.013 235 F CB 1.198 40.052 39.000 -0.242 0.000 1.136 235 F HN 0.268 nan 8.300 nan 0.000 0.470 236 F N 0.811 120.777 119.950 0.026 0.000 2.557 236 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 236 F C -0.187 175.502 175.800 -0.185 0.000 1.058 236 F CA -1.192 56.741 58.000 -0.112 0.000 0.988 236 F CB 1.578 40.538 39.000 -0.066 0.000 1.275 236 F HN 0.208 nan 8.300 nan 0.000 0.488 237 K N 1.939 122.316 120.400 -0.038 0.000 2.578 237 K HA 0.445 4.765 4.320 -0.000 0.000 0.250 237 K C -3.068 173.405 176.600 -0.211 0.000 0.955 237 K CA -1.995 54.211 56.287 -0.136 0.000 0.825 237 K CB 1.867 34.335 32.500 -0.054 0.000 1.151 237 K HN 0.126 nan 8.250 nan 0.000 0.432 238 P HA 0.025 nan 4.420 nan 0.000 0.267 238 P C -0.355 176.969 177.300 0.039 0.000 1.205 238 P CA -0.042 62.947 63.100 -0.185 0.000 0.765 238 P CB 0.912 32.502 31.700 -0.184 0.000 0.828 239 Q N 1.221 121.126 119.800 0.174 0.000 2.245 239 Q HA 0.073 4.413 4.340 -0.000 0.000 0.236 239 Q C 0.006 176.159 176.000 0.255 0.000 0.842 239 Q CA 0.426 56.356 55.803 0.211 0.000 0.945 239 Q CB -0.100 28.818 28.738 0.299 0.000 1.122 239 Q HN 0.653 nan 8.270 nan 0.000 0.506 240 S N 0.714 116.610 115.700 0.327 0.000 3.391 240 S HA -0.249 4.221 4.470 -0.000 0.000 0.458 240 S C -0.037 174.819 174.600 0.427 0.000 0.812 240 S CA 0.478 58.894 58.200 0.360 0.000 1.366 240 S CB -2.267 61.092 63.200 0.264 0.000 0.943 240 S HN 0.411 nan 8.310 nan 0.000 0.680 241 F N -1.413 118.719 119.950 0.303 0.000 2.905 241 F HA -0.050 4.476 4.527 -0.000 0.000 0.311 241 F C 0.427 176.354 175.800 0.211 0.000 1.005 241 F CA 1.291 59.450 58.000 0.265 0.000 1.029 241 F CB -1.324 37.766 39.000 0.151 0.000 1.151 241 F HN 1.510 nan 8.300 nan 0.000 0.805 242 A N 2.929 125.827 122.820 0.129 0.000 2.356 242 A HA 0.886 5.206 4.320 -0.000 0.000 0.323 242 A C -2.329 175.118 177.584 -0.228 0.000 1.119 242 A CA -1.325 50.675 52.037 -0.061 0.000 0.790 242 A CB 1.266 20.306 19.000 0.066 0.000 1.273 242 A HN 0.168 nan 8.150 nan 0.000 0.452 243 P HA 0.127 nan 4.420 nan 0.000 0.269 243 P C -0.224 176.682 177.300 -0.657 0.000 1.215 243 P CA 0.020 62.896 63.100 -0.373 0.000 0.780 243 P CB 0.482 31.975 31.700 -0.344 0.000 0.898 244 V N 3.648 123.144 119.914 -0.697 0.000 2.434 244 V HA -0.030 4.090 4.120 -0.000 0.000 0.281 244 V C 1.037 176.823 176.094 -0.514 0.000 1.005 244 V CA 0.766 62.502 62.300 -0.939 0.000 1.089 244 V CB -1.175 30.381 31.823 -0.444 0.000 0.978 244 V HN 0.472 nan 8.190 nan 0.000 0.474 245 K N 3.620 123.812 120.400 -0.347 0.000 2.259 245 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 245 K C 0.576 177.187 176.600 0.019 0.000 0.942 245 K CA -0.412 55.806 56.287 -0.115 0.000 0.816 245 K CB 2.366 34.840 32.500 -0.043 0.000 1.155 245 K HN 0.697 nan 8.250 nan 0.000 0.428 246 G N 0.111 108.896 108.800 -0.024 0.000 2.849 246 G HA2 0.370 4.330 3.960 -0.000 0.000 0.174 246 G HA3 0.370 4.330 3.960 -0.000 0.000 0.174 246 G C 0.682 175.583 174.900 0.002 0.000 1.370 246 G CA 0.031 45.132 45.100 0.001 0.000 1.040 246 G HN 0.557 nan 8.290 nan 0.000 0.582 247 A N -0.698 122.105 122.820 -0.027 0.000 1.969 247 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 247 A C 2.383 179.964 177.584 -0.004 0.000 1.169 247 A CA 2.190 54.211 52.037 -0.028 0.000 0.635 247 A CB -0.542 18.424 19.000 -0.056 0.000 0.810 247 A HN 0.415 nan 8.150 nan 0.000 0.445 248 S N -1.095 114.605 115.700 -0.001 0.000 2.607 248 S HA 0.336 4.806 4.470 -0.000 0.000 0.224 248 S C 1.167 175.771 174.600 0.006 0.000 0.969 248 S CA 0.824 59.029 58.200 0.009 0.000 0.927 248 S CB -0.250 62.962 63.200 0.019 0.000 0.772 248 S HN 1.644 nan 8.310 nan 0.000 0.533 249 A N 0.214 123.036 122.820 0.002 0.000 2.872 249 A HA -0.141 4.179 4.320 -0.000 0.000 0.273 249 A C 0.179 177.746 177.584 -0.029 0.000 1.442 249 A CA 0.511 52.547 52.037 -0.001 0.000 0.801 249 A CB -2.202 16.804 19.000 0.009 0.000 1.031 249 A HN 0.340 nan 8.150 nan 0.000 0.582 250 V N 1.195 121.084 119.914 -0.042 0.000 2.487 250 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 250 V C -2.057 173.970 176.094 -0.111 0.000 1.028 250 V CA -1.532 60.730 62.300 -0.064 0.000 0.860 250 V CB 1.950 33.759 31.823 -0.024 0.000 0.991 250 V HN 0.385 nan 8.190 nan 0.000 0.427 251 P HA 0.068 nan 4.420 nan 0.000 0.261 251 P C -0.507 176.726 177.300 -0.112 0.000 1.203 251 P CA 0.234 63.186 63.100 -0.247 0.000 0.767 251 P CB 0.454 31.857 31.700 -0.494 0.000 0.785 252 L N 3.992 125.093 121.223 -0.204 0.000 2.380 252 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 252 L C 0.697 177.568 176.870 0.000 0.000 1.138 252 L CA -0.613 54.086 54.840 -0.235 0.000 0.832 252 L CB 0.636 42.220 42.059 -0.792 0.000 1.124 252 L HN 0.141 nan 8.230 nan 0.000 0.454 253 V N 1.642 121.630 119.914 0.122 0.000 2.547 253 V HA 0.368 4.487 4.120 -0.000 0.000 0.299 253 V C 0.797 177.053 176.094 0.270 0.000 1.040 253 V CA -0.744 61.666 62.300 0.184 0.000 0.913 253 V CB 1.635 33.499 31.823 0.068 0.000 0.992 253 V HN 0.897 nan 8.190 nan 0.000 0.449 254 G N 3.204 112.108 108.800 0.174 0.000 2.248 254 G HA2 0.229 4.189 3.960 -0.000 0.000 0.260 254 G HA3 0.229 4.189 3.960 -0.000 0.000 0.260 254 G C 0.663 175.562 174.900 -0.002 0.000 1.214 254 G CA 0.014 45.119 45.100 0.008 0.000 0.979 254 G HN 0.884 nan 8.290 nan 0.000 0.454 255 R N 0.158 120.637 120.500 -0.036 0.000 3.863 255 R HA -0.264 4.076 4.340 -0.000 0.000 0.313 255 R C 1.236 177.541 176.300 0.007 0.000 1.202 255 R CA 0.962 57.034 56.100 -0.047 0.000 0.852 255 R CB -1.615 28.641 30.300 -0.074 0.000 1.292 255 R HN 0.826 nan 8.270 nan 0.000 0.519 256 A N -0.256 122.604 122.820 0.066 0.000 2.585 256 A HA 0.356 4.676 4.320 -0.000 0.000 0.266 256 A C 0.125 177.781 177.584 0.119 0.000 1.178 256 A CA 0.547 52.646 52.037 0.104 0.000 0.966 256 A CB 0.659 19.721 19.000 0.103 0.000 1.170 256 A HN 0.305 nan 8.150 nan 0.000 0.558 257 S N -0.742 115.020 115.700 0.104 0.000 2.550 257 S HA 0.753 5.222 4.470 -0.000 0.000 0.270 257 S C -0.770 173.895 174.600 0.109 0.000 1.145 257 S CA -0.101 58.158 58.200 0.098 0.000 0.852 257 S CB 1.528 64.773 63.200 0.074 0.000 1.119 257 S HN 1.384 nan 8.310 nan 0.000 0.465 258 V N -1.795 118.182 119.914 0.105 0.000 3.159 258 V HA 1.025 5.145 4.120 -0.000 0.000 0.308 258 V C -0.192 176.030 176.094 0.212 0.000 1.190 258 V CA -0.948 61.452 62.300 0.167 0.000 1.037 258 V CB 1.143 33.002 31.823 0.061 0.000 1.060 258 V HN 1.631 nan 8.190 nan 0.000 0.437 259 A N 1.943 124.929 122.820 0.277 0.000 2.306 259 A HA 0.973 5.293 4.320 -0.000 0.000 0.314 259 A C 0.263 177.962 177.584 0.192 0.000 1.164 259 A CA 0.247 52.373 52.037 0.150 0.000 0.822 259 A CB 0.805 19.786 19.000 -0.032 0.000 1.130 259 A HN 2.146 nan 8.150 nan 0.000 0.496 260 S N 0.554 116.344 115.700 0.150 0.000 2.720 260 S HA 0.578 5.048 4.470 -0.000 0.000 0.287 260 S C -1.287 173.337 174.600 0.040 0.000 1.168 260 S CA -0.716 57.589 58.200 0.175 0.000 0.832 260 S CB 1.361 64.817 63.200 0.426 0.000 1.166 260 S HN 0.574 nan 8.310 nan 0.000 0.493 261 D N 0.543 120.945 120.400 0.004 0.000 2.365 261 D HA 0.267 4.907 4.640 -0.000 0.000 0.237 261 D C 1.565 177.878 176.300 0.022 0.000 1.190 261 D CA -0.744 53.247 54.000 -0.015 0.000 0.867 261 D CB 0.827 41.600 40.800 -0.046 0.000 1.050 261 D HN 0.633 nan 8.370 nan 0.000 0.491 262 R N 1.888 122.396 120.500 0.014 0.000 2.200 262 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 262 R C 1.415 177.723 176.300 0.014 0.000 1.127 262 R CA 1.589 57.700 56.100 0.019 0.000 0.989 262 R CB -0.501 29.802 30.300 0.005 0.000 0.869 262 R HN 0.356 nan 8.270 nan 0.000 0.459 263 S N 0.655 116.359 115.700 0.007 0.000 2.387 263 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 263 S C 1.949 176.563 174.600 0.023 0.000 1.026 263 S CA 0.623 58.826 58.200 0.006 0.000 0.972 263 S CB -0.042 63.156 63.200 -0.003 0.000 0.814 263 S HN 0.226 nan 8.310 nan 0.000 0.477 264 I N 1.061 121.658 120.570 0.045 0.000 2.499 264 I HA 0.331 4.501 4.170 -0.000 0.000 0.243 264 I C 0.290 176.490 176.117 0.139 0.000 1.085 264 I CA 0.520 61.889 61.300 0.116 0.000 1.422 264 I CB -0.861 37.204 38.000 0.108 0.000 1.165 264 I HN 0.241 nan 8.210 nan 0.000 0.440 265 I N 3.603 124.255 120.570 0.137 0.000 2.388 265 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 265 I C -2.292 173.883 176.117 0.097 0.000 1.046 265 I CA -1.892 59.498 61.300 0.149 0.000 1.187 265 I CB 0.844 39.048 38.000 0.340 0.000 1.351 265 I HN -0.037 nan 8.210 nan 0.000 0.472 266 P HA 0.174 nan 4.420 nan 0.000 0.272 266 P C -2.591 174.737 177.300 0.046 0.000 1.230 266 P CA -1.371 61.743 63.100 0.025 0.000 0.788 266 P CB -0.178 31.514 31.700 -0.012 0.000 0.949 267 P HA 0.019 nan 4.420 nan 0.000 0.268 267 P C 0.835 178.182 177.300 0.078 0.000 1.205 267 P CA 0.906 64.044 63.100 0.064 0.000 0.771 267 P CB 0.035 31.765 31.700 0.050 0.000 0.858 268 G N 1.622 110.495 108.800 0.120 0.000 2.176 268 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 268 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 268 G C 0.179 175.183 174.900 0.172 0.000 0.986 268 G CA -0.077 45.136 45.100 0.188 0.000 0.643 268 G HN 0.631 nan 8.290 nan 0.000 0.522 269 T N 2.568 117.192 114.554 0.117 0.000 2.814 269 T HA 0.482 4.832 4.350 -0.000 0.000 0.297 269 T C 0.614 175.410 174.700 0.160 0.000 0.956 269 T CA 0.702 62.854 62.100 0.087 0.000 1.123 269 T CB 1.147 70.046 68.868 0.051 0.000 0.902 269 T HN 0.244 nan 8.240 nan 0.000 0.528 270 T N 5.366 120.032 114.554 0.187 0.000 2.814 270 T HA 0.426 4.776 4.350 -0.000 0.000 0.297 270 T C -0.006 174.783 174.700 0.148 0.000 0.956 270 T CA -0.359 61.901 62.100 0.267 0.000 1.123 270 T CB 0.026 69.091 68.868 0.328 0.000 0.902 270 T HN 0.339 nan 8.240 nan 0.000 0.528 271 L N 4.140 125.428 121.223 0.108 0.000 2.406 271 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 271 L C -0.435 176.475 176.870 0.067 0.000 0.980 271 L CA -0.769 54.114 54.840 0.073 0.000 0.831 271 L CB 1.964 43.991 42.059 -0.054 0.000 1.253 271 L HN 0.580 nan 8.230 nan 0.000 0.406 272 I N 3.111 123.769 120.570 0.147 0.000 2.336 272 I HA 0.778 4.947 4.170 -0.000 0.000 0.292 272 I C -0.327 176.006 176.117 0.359 0.000 0.991 272 I CA -0.048 61.348 61.300 0.161 0.000 1.227 272 I CB 1.178 39.234 38.000 0.093 0.000 1.366 272 I HN 0.778 nan 8.210 nan 0.000 0.466 273 A N 6.564 129.565 122.820 0.302 0.000 2.515 273 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 273 A C -1.016 176.795 177.584 0.378 0.000 1.094 273 A CA -0.633 51.654 52.037 0.418 0.000 0.718 273 A CB 1.562 20.821 19.000 0.432 0.000 1.307 273 A HN 0.632 nan 8.150 nan 0.000 0.408 274 E N 1.641 122.123 120.200 0.470 0.000 2.026 274 E HA 0.288 4.638 4.350 -0.000 0.000 0.253 274 E C -0.731 176.181 176.600 0.520 0.000 1.056 274 E CA -0.125 56.529 56.400 0.424 0.000 0.927 274 E CB 0.869 30.760 29.700 0.318 0.000 1.172 274 E HN 0.373 nan 8.360 nan 0.000 0.445 275 V N 5.892 125.987 119.914 0.302 0.000 2.446 275 V HA 0.075 4.195 4.120 -0.000 0.000 0.276 275 V C -1.780 174.516 176.094 0.336 0.000 1.030 275 V CA -1.294 61.085 62.300 0.132 0.000 1.033 275 V CB 0.341 32.049 31.823 -0.191 0.000 0.993 275 V HN 0.359 nan 8.190 nan 0.000 0.477 276 P HA 0.119 nan 4.420 nan 0.000 0.267 276 P C -0.362 177.053 177.300 0.193 0.000 1.209 276 P CA 0.045 63.263 63.100 0.196 0.000 0.763 276 P CB 0.782 32.540 31.700 0.097 0.000 0.816 277 L N 4.282 125.572 121.223 0.112 0.000 2.418 277 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 277 L C 0.522 177.353 176.870 -0.065 0.000 1.143 277 L CA -0.629 54.226 54.840 0.025 0.000 0.809 277 L CB 0.348 42.400 42.059 -0.011 0.000 1.124 277 L HN 0.326 nan 8.230 nan 0.000 0.456 278 L N -1.130 119.987 121.223 -0.177 0.000 2.505 278 L HA 0.510 4.849 4.340 -0.000 0.000 0.259 278 L C -0.806 175.911 176.870 -0.256 0.000 0.952 278 L CA -1.040 53.643 54.840 -0.262 0.000 0.840 278 L CB 1.259 43.045 42.059 -0.456 0.000 1.358 278 L HN 0.557 nan 8.230 nan 0.000 0.409 279 D N 0.224 120.466 120.400 -0.263 0.000 2.356 279 D HA 0.159 4.799 4.640 -0.000 0.000 0.258 279 D C 0.387 176.503 176.300 -0.307 0.000 1.279 279 D CA -0.111 53.747 54.000 -0.236 0.000 1.016 279 D CB 0.315 40.991 40.800 -0.206 0.000 1.107 279 D HN 0.655 nan 8.370 nan 0.000 0.544 280 N N -0.987 117.584 118.700 -0.214 0.000 2.348 280 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 280 N C 0.526 175.854 175.510 -0.305 0.000 1.019 280 N CA 0.735 53.693 53.050 -0.154 0.000 0.880 280 N CB -0.231 38.218 38.487 -0.065 0.000 0.965 280 N HN 0.313 nan 8.380 nan 0.000 0.437 281 N N -0.177 118.215 118.700 -0.513 0.000 2.322 281 N HA 0.101 4.841 4.740 -0.000 0.000 0.194 281 N C 0.784 175.244 175.510 -1.750 0.000 1.126 281 N CA 0.558 53.143 53.050 -0.775 0.000 0.845 281 N CB 0.618 38.875 38.487 -0.383 0.000 0.976 281 N HN 0.274 nan 8.380 nan 0.000 0.475 282 G N 1.530 109.250 108.800 -1.800 0.000 2.168 282 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 282 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 282 G C 0.174 174.751 174.900 -0.539 0.000 0.997 282 G CA 0.436 44.688 45.100 -1.414 0.000 0.708 282 G HN 0.427 nan 8.290 nan 0.000 0.520 283 K N -0.116 120.031 120.400 -0.421 0.000 2.276 283 K HA 0.475 4.795 4.320 -0.000 0.000 0.283 283 K C -0.047 176.546 176.600 -0.012 0.000 1.044 283 K CA -1.047 55.165 56.287 -0.124 0.000 0.944 283 K CB 0.163 32.576 32.500 -0.144 0.000 1.012 283 K HN 0.029 nan 8.250 nan 0.000 0.472 284 F N 5.928 125.888 119.950 0.017 0.000 2.506 284 F HA 0.035 4.561 4.527 -0.000 0.000 0.369 284 F C 0.871 176.639 175.800 -0.052 0.000 1.114 284 F CA -0.535 57.460 58.000 -0.008 0.000 1.121 284 F CB 0.035 39.143 39.000 0.181 0.000 1.104 284 F HN 0.675 nan 8.300 nan 0.000 0.564 285 N N 3.255 121.663 118.700 -0.487 0.000 2.270 285 N HA 0.089 4.829 4.740 -0.000 0.000 0.181 285 N C 1.470 176.573 175.510 -0.679 0.000 1.016 285 N CA 1.212 53.985 53.050 -0.462 0.000 0.870 285 N CB -0.353 37.951 38.487 -0.305 0.000 0.979 285 N HN 0.768 nan 8.380 nan 0.000 0.431 286 G N -1.174 106.809 108.800 -1.361 0.000 2.421 286 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.188 286 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.188 286 G C -0.345 174.210 174.900 -0.575 0.000 1.001 286 G CA 0.066 44.529 45.100 -1.062 0.000 0.693 286 G HN 0.664 nan 8.290 nan 0.000 0.479 287 Q N -0.117 119.408 119.800 -0.458 0.000 2.204 287 Q HA 0.798 5.138 4.340 -0.000 0.000 0.254 287 Q C -0.525 175.403 176.000 -0.120 0.000 0.981 287 Q CA -0.977 54.758 55.803 -0.112 0.000 0.897 287 Q CB 1.521 30.233 28.738 -0.043 0.000 1.273 287 Q HN 0.323 nan 8.270 nan 0.000 0.464 288 Y N -0.734 119.670 120.300 0.173 0.000 2.772 288 Y HA 0.532 5.082 4.550 -0.000 0.000 0.324 288 Y C -0.470 175.520 175.900 0.150 0.000 1.169 288 Y CA -1.056 57.177 58.100 0.222 0.000 1.198 288 Y CB 1.790 40.405 38.460 0.258 0.000 1.402 288 Y HN 0.763 nan 8.280 nan 0.000 0.577 289 E N 0.711 121.117 120.200 0.343 0.000 2.311 289 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 289 E C -2.221 174.488 176.600 0.182 0.000 0.905 289 E CA -0.803 55.716 56.400 0.198 0.000 0.778 289 E CB 1.675 31.453 29.700 0.131 0.000 1.240 289 E HN 0.486 nan 8.360 nan 0.000 0.410 290 L N 4.720 126.026 121.223 0.140 0.000 2.278 290 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 290 L C -0.763 176.152 176.870 0.075 0.000 1.072 290 L CA 0.339 55.253 54.840 0.123 0.000 0.819 290 L CB 0.339 42.459 42.059 0.102 0.000 1.176 290 L HN 0.522 nan 8.230 nan 0.000 0.435 291 R N 4.582 125.122 120.500 0.067 0.000 2.686 291 R HA 0.614 4.954 4.340 -0.000 0.000 0.283 291 R C -1.105 175.192 176.300 -0.005 0.000 0.978 291 R CA -0.916 55.194 56.100 0.018 0.000 0.897 291 R CB 1.992 32.285 30.300 -0.012 0.000 1.192 291 R HN 0.555 nan 8.270 nan 0.000 0.457 295 A N 4.488 127.366 122.820 0.097 0.000 2.395 295 A HA 0.728 5.048 4.320 -0.000 0.000 0.286 295 A C 0.158 177.798 177.584 0.092 0.000 1.193 295 A CA 0.258 52.351 52.037 0.093 0.000 0.852 295 A CB -0.208 18.863 19.000 0.119 0.000 1.118 295 A HN 0.942 nan 8.150 nan 0.000 0.524 296 L N 1.745 123.013 121.223 0.076 0.000 3.439 296 L HA 0.344 4.684 4.340 -0.000 0.000 0.313 296 L C -0.447 176.440 176.870 0.029 0.000 1.292 296 L CA 0.005 54.875 54.840 0.049 0.000 1.020 296 L CB 0.392 42.468 42.059 0.029 0.000 1.424 296 L HN 0.686 nan 8.230 nan 0.000 0.612 297 D N -0.186 120.237 120.400 0.039 0.000 2.653 297 D HA 0.528 5.168 4.640 -0.000 0.000 0.258 297 D C -1.043 175.244 176.300 -0.023 0.000 1.252 297 D CA -0.166 53.836 54.000 0.003 0.000 0.777 297 D CB 2.772 43.591 40.800 0.032 0.000 1.339 297 D HN -0.156 nan 8.370 nan 0.000 0.422 298 V N -1.670 118.187 119.914 -0.095 0.000 3.164 298 V HA 1.109 5.229 4.120 -0.000 0.000 0.313 298 V C -0.006 175.958 176.094 -0.216 0.000 1.188 298 V CA -0.259 61.969 62.300 -0.119 0.000 1.058 298 V CB 1.478 33.239 31.823 -0.104 0.000 1.110 298 V HN 0.808 nan 8.190 nan 0.000 0.453 299 G N -1.240 107.441 108.800 -0.200 0.000 2.703 299 G HA2 0.549 4.509 3.960 -0.000 0.000 0.294 299 G HA3 0.549 4.509 3.960 -0.000 0.000 0.294 299 G C 0.318 175.111 174.900 -0.177 0.000 1.451 299 G CA -0.012 44.940 45.100 -0.246 0.000 0.869 299 G HN 1.301 nan 8.290 nan 0.000 0.516 300 G N 0.032 108.720 108.800 -0.187 0.000 2.422 300 G HA2 0.237 4.197 3.960 -0.000 0.000 0.218 300 G HA3 0.237 4.197 3.960 -0.000 0.000 0.218 300 G C 1.438 176.291 174.900 -0.079 0.000 1.140 300 G CA 1.784 46.812 45.100 -0.121 0.000 0.775 300 G HN 1.400 nan 8.290 nan 0.000 0.545 301 A N -0.076 122.692 122.820 -0.087 0.000 2.387 301 A HA 0.476 4.796 4.320 -0.000 0.000 0.234 301 A C 0.459 178.077 177.584 0.057 0.000 1.253 301 A CA -0.185 51.843 52.037 -0.015 0.000 0.894 301 A CB 0.187 19.180 19.000 -0.012 0.000 0.963 301 A HN 0.185 nan 8.150 nan 0.000 0.508 302 I N 1.718 122.285 120.570 -0.006 0.000 2.316 302 I HA 0.329 4.498 4.170 -0.000 0.000 0.286 302 I C -0.653 175.451 176.117 -0.022 0.000 1.107 302 I CA -0.024 61.272 61.300 -0.006 0.000 1.219 302 I CB -0.154 37.757 38.000 -0.149 0.000 1.455 302 I HN 0.027 nan 8.210 nan 0.000 0.498 303 K N 2.963 123.375 120.400 0.020 0.000 2.385 303 K HA 0.740 5.060 4.320 -0.000 0.000 0.248 303 K C 0.554 177.119 176.600 -0.059 0.000 0.955 303 K CA -0.329 55.940 56.287 -0.031 0.000 0.816 303 K CB 2.413 34.895 32.500 -0.029 0.000 1.250 303 K HN 0.632 nan 8.250 nan 0.000 0.434 304 G N 1.839 110.585 108.800 -0.089 0.000 2.566 304 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 304 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 304 G C -0.603 174.165 174.900 -0.220 0.000 1.225 304 G CA -0.282 44.739 45.100 -0.132 0.000 0.966 304 G HN 0.506 nan 8.290 nan 0.000 0.560 305 Q N 1.756 121.403 119.800 -0.255 0.000 3.004 305 Q HA 0.315 4.655 4.340 -0.000 0.000 0.256 305 Q C 0.015 175.812 176.000 -0.337 0.000 1.387 305 Q CA 0.591 56.177 55.803 -0.362 0.000 0.962 305 Q CB -0.020 28.520 28.738 -0.330 0.000 1.676 305 Q HN 0.687 nan 8.270 nan 0.000 0.568 306 H N 0.593 119.290 119.070 -0.621 0.000 3.029 306 H HA 0.504 5.059 4.556 -0.000 0.000 0.358 306 H C -1.851 173.123 175.328 -0.589 0.000 1.129 306 H CA -0.912 54.836 56.048 -0.500 0.000 1.230 306 H CB 0.690 30.292 29.762 -0.265 0.000 1.827 306 H HN 0.077 nan 8.280 nan 0.000 0.530 307 F N 2.001 121.783 119.950 -0.280 0.000 2.563 307 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 307 F C -0.183 175.515 175.800 -0.169 0.000 1.076 307 F CA -0.560 57.346 58.000 -0.158 0.000 0.921 307 F CB 2.288 41.396 39.000 0.179 0.000 1.209 307 F HN 0.692 nan 8.300 nan 0.000 0.462 308 A N 3.872 126.796 122.820 0.173 0.000 2.399 308 A HA 0.652 4.971 4.320 -0.000 0.000 0.327 308 A C -0.518 177.296 177.584 0.383 0.000 1.367 308 A CA -0.499 51.672 52.037 0.223 0.000 0.842 308 A CB -0.408 18.648 19.000 0.093 0.000 1.142 308 A HN 0.693 nan 8.150 nan 0.000 0.495 309 I N 2.553 123.249 120.570 0.210 0.000 2.587 309 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 309 I C 0.024 176.121 176.117 -0.034 0.000 1.134 309 I CA 0.024 61.338 61.300 0.023 0.000 1.410 309 I CB 0.202 38.035 38.000 -0.279 0.000 1.392 309 I HN 0.668 nan 8.210 nan 0.000 0.545 310 Y N 7.600 127.764 120.300 -0.228 0.000 2.531 310 Y HA 0.026 4.576 4.550 -0.000 0.000 0.347 310 Y C 1.271 177.002 175.900 -0.282 0.000 1.024 310 Y CA -0.102 57.675 58.100 -0.539 0.000 1.306 310 Y CB 0.448 38.657 38.460 -0.418 0.000 1.149 310 Y HN 0.559 nan 8.280 nan 0.000 0.527 311 Q N 4.482 123.891 119.800 -0.651 0.000 2.096 311 Q HA 0.215 4.555 4.340 -0.000 0.000 0.197 311 Q C 1.035 176.699 176.000 -0.560 0.000 0.964 311 Q CA 1.181 56.715 55.803 -0.449 0.000 0.838 311 Q CB -0.017 28.580 28.738 -0.236 0.000 0.906 311 Q HN 1.024 nan 8.270 nan 0.000 0.444 312 G N -0.324 107.923 108.800 -0.922 0.000 2.334 312 G HA2 0.157 4.117 3.960 -0.000 0.000 0.249 312 G HA3 0.157 4.117 3.960 -0.000 0.000 0.249 312 G C -1.531 173.222 174.900 -0.244 0.000 1.327 312 G CA -0.790 43.952 45.100 -0.596 0.000 0.979 312 G HN 0.053 nan 8.290 nan 0.000 0.471 313 I N 1.382 121.947 120.570 -0.008 0.000 2.465 313 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 313 I C 0.668 176.856 176.117 0.117 0.000 1.014 313 I CA 0.193 61.576 61.300 0.139 0.000 1.093 313 I CB 1.419 39.532 38.000 0.190 0.000 1.267 313 I HN 1.921 nan 8.210 nan 0.000 0.431 314 G N 6.049 114.965 108.800 0.192 0.000 2.462 314 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.685 314 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.685 314 G C -2.865 172.062 174.900 0.044 0.000 1.295 314 G CA -0.903 44.263 45.100 0.110 0.000 0.941 314 G HN 0.401 nan 8.290 nan 0.000 0.554 315 P HA 0.019 nan 4.420 nan 0.000 0.214 315 P C 1.617 178.501 177.300 -0.694 0.000 1.162 315 P CA 1.929 64.839 63.100 -0.317 0.000 0.879 315 P CB 0.012 31.633 31.700 -0.130 0.000 0.786 316 E N -0.392 119.604 120.200 -0.340 0.000 2.118 316 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 316 E C 2.015 178.472 176.600 -0.240 0.000 0.992 316 E CA 1.293 57.569 56.400 -0.206 0.000 0.804 316 E CB -0.563 29.112 29.700 -0.042 0.000 0.741 316 E HN 0.179 nan 8.360 nan 0.000 0.458 317 A N 0.924 123.587 122.820 -0.262 0.000 2.014 317 A HA -0.008 4.311 4.320 -0.000 0.000 0.218 317 A C 2.331 179.584 177.584 -0.551 0.000 1.163 317 A CA 1.346 53.226 52.037 -0.262 0.000 0.652 317 A CB -0.590 18.323 19.000 -0.144 0.000 0.808 317 A HN 0.342 nan 8.150 nan 0.000 0.449 318 G N -1.398 106.788 108.800 -1.024 0.000 2.408 318 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.215 318 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.215 318 G C 1.423 175.944 174.900 -0.631 0.000 1.156 318 G CA 0.861 44.985 45.100 -1.627 0.000 0.793 318 G HN 0.601 nan 8.290 nan 0.000 0.535 319 H N 0.250 119.133 119.070 -0.311 0.000 2.357 319 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 319 H C 2.480 177.798 175.328 -0.015 0.000 1.082 319 H CA 1.322 57.284 56.048 -0.142 0.000 1.342 319 H CB -0.240 29.514 29.762 -0.013 0.000 1.389 319 H HN 0.336 nan 8.280 nan 0.000 0.511 320 R N 0.663 121.232 120.500 0.115 0.000 2.092 320 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 320 R C 2.288 178.739 176.300 0.252 0.000 1.119 320 R CA 1.052 57.265 56.100 0.188 0.000 0.970 320 R CB -0.024 30.354 30.300 0.130 0.000 0.864 320 R HN 0.272 nan 8.270 nan 0.000 0.440 321 A N -0.081 122.800 122.820 0.102 0.000 1.897 321 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 321 A C 2.278 179.979 177.584 0.195 0.000 1.181 321 A CA 1.280 53.428 52.037 0.185 0.000 0.620 321 A CB -0.933 18.110 19.000 0.071 0.000 0.821 321 A HN 0.529 nan 8.150 nan 0.000 0.443 322 G N -1.725 107.086 108.800 0.017 0.000 2.448 322 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.219 322 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.219 322 G C 1.358 176.217 174.900 -0.069 0.000 1.127 322 G CA 0.782 45.841 45.100 -0.067 0.000 0.766 322 G HN 0.690 nan 8.290 nan 0.000 0.552 323 W N -0.795 120.550 121.300 0.076 0.000 2.523 323 W HA 0.293 4.953 4.660 -0.000 0.000 0.278 323 W C 0.223 176.774 176.519 0.053 0.000 1.236 323 W CA -0.866 56.490 57.345 0.019 0.000 1.306 323 W CB 0.052 29.445 29.460 -0.112 0.000 1.101 323 W HN -0.041 nan 8.180 nan 0.000 0.577 324 Y N 2.522 123.029 120.300 0.346 0.000 2.770 324 Y HA -0.075 4.475 4.550 -0.000 0.000 0.342 324 Y C 0.956 177.054 175.900 0.331 0.000 1.221 324 Y CA 0.852 59.136 58.100 0.307 0.000 1.560 324 Y CB -0.261 38.327 38.460 0.213 0.000 1.213 324 Y HN -0.062 nan 8.280 nan 0.000 0.525 325 N N 1.732 120.781 118.700 0.582 0.000 2.393 325 N HA 0.017 4.757 4.740 -0.000 0.000 0.256 325 N C -1.126 174.465 175.510 0.135 0.000 1.449 325 N CA -0.106 53.117 53.050 0.288 0.000 0.887 325 N CB -0.349 38.250 38.487 0.185 0.000 1.374 325 N HN 0.562 nan 8.380 nan 0.000 0.503 326 H N -0.961 118.173 119.070 0.108 0.000 2.850 326 H HA 0.582 5.138 4.556 -0.000 0.000 0.297 326 H C -0.743 174.540 175.328 -0.076 0.000 1.508 326 H CA -0.003 56.079 56.048 0.057 0.000 1.513 326 H CB 0.512 30.302 29.762 0.045 0.000 1.803 326 H HN -0.024 nan 8.280 nan 0.000 0.830 327 Y N -1.501 118.923 120.300 0.205 0.000 2.570 327 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 327 Y C 0.491 176.583 175.900 0.320 0.000 1.014 327 Y CA -0.755 57.446 58.100 0.167 0.000 1.063 327 Y CB 2.299 40.788 38.460 0.050 0.000 1.272 327 Y HN 0.843 nan 8.280 nan 0.000 0.477 328 G N 0.906 109.965 108.800 0.432 0.000 2.632 328 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 328 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 328 G C -1.825 173.214 174.900 0.231 0.000 1.465 328 G CA -1.338 44.075 45.100 0.522 0.000 0.824 328 G HN 0.500 nan 8.290 nan 0.000 0.509 329 R N -0.911 119.668 120.500 0.133 0.000 2.539 329 R HA 0.635 4.975 4.340 -0.000 0.000 0.275 329 R C -0.566 175.634 176.300 -0.165 0.000 1.077 329 R CA -0.523 55.475 56.100 -0.171 0.000 1.097 329 R CB 1.847 31.955 30.300 -0.320 0.000 1.018 329 R HN 0.468 nan 8.270 nan 0.000 0.483 330 V N 3.094 122.732 119.914 -0.460 0.000 2.851 330 V HA 0.445 4.565 4.120 -0.000 0.000 0.307 330 V C -1.705 174.235 176.094 -0.257 0.000 1.129 330 V CA -0.656 61.578 62.300 -0.111 0.000 0.932 330 V CB 1.814 33.753 31.823 0.193 0.000 1.024 330 V HN 0.710 nan 8.190 nan 0.000 0.426 331 W N 5.322 126.731 121.300 0.181 0.000 2.532 331 W HA 0.535 5.195 4.660 -0.000 0.000 0.321 331 W C -0.615 176.021 176.519 0.196 0.000 1.037 331 W CA -0.821 56.641 57.345 0.195 0.000 1.220 331 W CB 2.077 31.609 29.460 0.121 0.000 1.361 331 W HN 0.415 nan 8.180 nan 0.000 0.468 332 V N 5.614 125.797 119.914 0.448 0.000 2.387 332 V HA 0.054 4.173 4.120 -0.000 0.000 0.260 332 V C 0.474 176.766 176.094 0.330 0.000 1.054 332 V CA -0.162 62.320 62.300 0.304 0.000 0.967 332 V CB -0.076 31.836 31.823 0.147 0.000 1.036 332 V HN 0.288 nan 8.190 nan 0.000 0.481 333 L N 6.780 128.131 121.223 0.214 0.000 2.313 333 L HA 0.432 4.772 4.340 -0.000 0.000 0.282 333 L C 0.393 177.337 176.870 0.124 0.000 1.092 333 L CA 0.159 55.094 54.840 0.158 0.000 0.831 333 L CB 0.286 42.384 42.059 0.065 0.000 1.159 333 L HN 0.632 nan 8.230 nan 0.000 0.442 334 K N 0.977 121.474 120.400 0.162 0.000 2.197 334 K HA 0.590 4.910 4.320 -0.000 0.000 0.247 334 K C -0.436 176.216 176.600 0.088 0.000 1.077 334 K CA -0.845 55.504 56.287 0.103 0.000 0.882 334 K CB 1.830 34.413 32.500 0.139 0.000 1.396 334 K HN 0.572 nan 8.250 nan 0.000 0.482 335 T N -1.503 113.088 114.554 0.060 0.000 2.928 335 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 335 T C -0.207 174.534 174.700 0.068 0.000 1.008 335 T CA -1.006 61.122 62.100 0.047 0.000 1.057 335 T CB 1.459 70.335 68.868 0.014 0.000 1.018 335 T HN 0.537 nan 8.240 nan 0.000 0.493 336 A N 3.639 126.486 122.820 0.046 0.000 2.276 336 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 336 A C -1.023 176.580 177.584 0.031 0.000 1.235 336 A CA -1.250 50.810 52.037 0.038 0.000 0.867 336 A CB -0.753 18.255 19.000 0.012 0.000 1.137 336 A HN 0.879 nan 8.150 nan 0.000 0.527 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.117 63.100 0.028 0.000 0.800 337 P CB 0.000 31.724 31.700 0.040 0.000 0.726