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 1f42_1_A DATA FIRST_RESID 1 DATA SEQUENCE IWELKKDVYV VELDWYPDAP GEMVVLTcDT PEEDGITWTL DQSSEVLGSG DATA SEQUENCE KTLTIQVKEF GDAGQYTcHK GGEVLSHSLL LLHKKEDGIW STDILKDQKE DATA SEQUENCE PKNKTFLRcE AKNYSGRFTc WWLTTISTDL TFSVKSSRGX XXXXGVTcGA DATA SEQUENCE ATLSAERVRG DNKEYEYSVE cQEDSACPAA EESLPIEVMV DAVHKLKYEN DATA SEQUENCE YTSSFFIRDI IKPDPPKNLQ LKPLKNSRQV EVSWEYPDTW STPHSYFSLT DATA SEQUENCE FCVQVQGKSK RXXXXRVFTD KTSATVIcRK NASISVRAQD RYYSSSWSEW DATA SEQUENCE ASVPcS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.236 176.117 0.198 0.000 1.063 1 I CA 0.000 61.331 61.300 0.052 0.000 1.566 1 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 2 W N 5.161 126.482 121.300 0.035 0.000 3.083 2 W HA 0.560 5.221 4.660 0.002 0.000 0.333 2 W C -1.513 175.083 176.519 0.128 0.000 1.217 2 W CA -0.887 56.493 57.345 0.058 0.000 1.170 2 W CB 1.059 30.511 29.460 -0.013 0.000 1.437 2 W HN 0.601 nan 8.180 nan 0.000 0.557 3 E N 1.657 122.092 120.200 0.392 0.000 2.223 3 E HA 0.150 4.501 4.350 0.001 0.000 0.282 3 E C 0.282 176.939 176.600 0.094 0.000 1.046 3 E CA -0.338 56.131 56.400 0.115 0.000 0.857 3 E CB 1.340 31.103 29.700 0.105 0.000 1.055 3 E HN 0.466 nan 8.360 nan 0.000 0.409 4 L N 5.796 126.901 121.223 -0.198 0.000 2.084 4 L HA 0.110 4.450 4.340 0.001 0.000 0.202 4 L C 0.050 176.881 176.870 -0.066 0.000 1.074 4 L CA 1.596 56.358 54.840 -0.130 0.000 0.757 4 L CB -0.078 41.737 42.059 -0.407 0.000 0.918 4 L HN 0.541 nan 8.230 nan 0.000 0.444 5 K N -1.502 118.800 120.400 -0.163 0.000 2.499 5 K HA 0.264 4.584 4.320 0.001 0.000 0.277 5 K C -0.932 175.549 176.600 -0.199 0.000 1.025 5 K CA -1.042 55.172 56.287 -0.121 0.000 0.900 5 K CB 0.985 33.437 32.500 -0.081 0.000 1.494 5 K HN -0.186 nan 8.250 nan 0.000 0.442 6 K N 1.161 121.481 120.400 -0.133 0.000 2.441 6 K HA -0.163 4.158 4.320 0.001 0.000 0.273 6 K C -0.766 175.720 176.600 -0.190 0.000 1.090 6 K CA 1.306 57.513 56.287 -0.133 0.000 1.158 6 K CB -0.315 32.149 32.500 -0.060 0.000 0.847 6 K HN 0.702 nan 8.250 nan 0.000 0.483 7 D N 0.850 121.084 120.400 -0.277 0.000 3.046 7 D HA -0.160 4.481 4.640 0.001 0.000 0.210 7 D C -0.883 175.176 176.300 -0.401 0.000 1.124 7 D CA 1.070 54.923 54.000 -0.245 0.000 0.986 7 D CB -1.014 39.783 40.800 -0.006 0.000 1.118 7 D HN 0.216 nan 8.370 nan 0.000 0.416 8 V N 0.757 120.284 119.914 -0.644 0.000 2.487 8 V HA 0.571 4.692 4.120 0.001 0.000 0.298 8 V C -0.315 175.339 176.094 -0.733 0.000 1.028 8 V CA -0.724 61.287 62.300 -0.482 0.000 0.860 8 V CB 1.561 33.214 31.823 -0.283 0.000 0.991 8 V HN 0.009 nan 8.190 nan 0.000 0.427 9 Y N 2.464 122.637 120.300 -0.212 0.000 2.545 9 Y HA 0.748 5.299 4.550 0.001 0.000 0.348 9 Y C -0.203 175.400 175.900 -0.495 0.000 1.002 9 Y CA -1.179 56.719 58.100 -0.337 0.000 1.039 9 Y CB 2.200 40.536 38.460 -0.206 0.000 1.271 9 Y HN 0.330 nan 8.280 nan 0.000 0.467 10 V N 3.039 122.540 119.914 -0.688 0.000 2.495 10 V HA 0.573 4.694 4.120 0.001 0.000 0.298 10 V C -0.790 174.955 176.094 -0.582 0.000 1.031 10 V CA -0.896 60.889 62.300 -0.859 0.000 0.871 10 V CB 1.737 32.514 31.823 -1.743 0.000 0.988 10 V HN 0.552 nan 8.190 nan 0.000 0.432 11 V N 3.886 123.647 119.914 -0.255 0.000 2.409 11 V HA 0.410 4.530 4.120 0.001 0.000 0.291 11 V C -0.125 176.002 176.094 0.055 0.000 1.020 11 V CA -0.763 61.489 62.300 -0.079 0.000 0.848 11 V CB 1.638 33.429 31.823 -0.053 0.000 0.990 11 V HN 0.919 nan 8.190 nan 0.000 0.430 12 E N 4.518 124.822 120.200 0.173 0.000 2.105 12 E HA 0.459 4.809 4.350 0.001 0.000 0.285 12 E C -1.197 175.538 176.600 0.225 0.000 1.055 12 E CA -0.525 56.062 56.400 0.312 0.000 0.843 12 E CB 1.235 31.209 29.700 0.456 0.000 1.067 12 E HN 0.303 nan 8.360 nan 0.000 0.398 13 L N 3.266 124.622 121.223 0.221 0.000 2.346 13 L HA 0.253 4.593 4.340 0.001 0.000 0.276 13 L C -0.227 176.754 176.870 0.186 0.000 1.006 13 L CA -0.566 54.383 54.840 0.181 0.000 0.817 13 L CB 1.679 43.892 42.059 0.257 0.000 1.272 13 L HN 0.418 nan 8.230 nan 0.000 0.421 14 D N 2.615 123.070 120.400 0.091 0.000 2.339 14 D HA -0.002 4.639 4.640 0.001 0.000 0.256 14 D C -0.544 175.825 176.300 0.115 0.000 1.214 14 D CA 0.137 54.197 54.000 0.100 0.000 0.877 14 D CB 0.970 41.843 40.800 0.120 0.000 1.111 14 D HN 0.428 nan 8.370 nan 0.000 0.478 15 W N 5.691 126.979 121.300 -0.020 0.000 2.433 15 W HA 0.169 4.830 4.660 0.001 0.000 0.331 15 W C -1.037 175.559 176.519 0.129 0.000 1.110 15 W CA -0.507 56.834 57.345 -0.005 0.000 1.450 15 W CB 0.207 29.688 29.460 0.035 0.000 1.348 15 W HN 0.369 nan 8.180 nan 0.000 0.415 16 Y N 2.893 123.031 120.300 -0.271 0.000 2.604 16 Y HA 0.462 5.013 4.550 0.001 0.000 0.331 16 Y C -2.864 172.848 175.900 -0.312 0.000 1.158 16 Y CA -3.122 54.844 58.100 -0.224 0.000 1.056 16 Y CB 0.124 38.527 38.460 -0.094 0.000 1.330 16 Y HN 0.086 nan 8.280 nan 0.000 0.457 17 P HA 0.116 nan 4.420 nan 0.000 0.262 17 P C -0.626 176.635 177.300 -0.065 0.000 1.182 17 P CA 0.984 64.018 63.100 -0.110 0.000 0.761 17 P CB 0.329 32.011 31.700 -0.030 0.000 0.795 18 D N -0.186 120.118 120.400 -0.159 0.000 2.800 18 D HA -0.172 4.469 4.640 0.001 0.000 0.232 18 D C 0.063 176.252 176.300 -0.186 0.000 1.137 18 D CA 1.042 54.965 54.000 -0.129 0.000 0.718 18 D CB -1.116 39.660 40.800 -0.040 0.000 1.084 18 D HN 0.509 nan 8.370 nan 0.000 0.432 19 A N 0.965 123.526 122.820 -0.432 0.000 2.462 19 A HA 0.364 4.685 4.320 0.001 0.000 0.243 19 A C -0.141 177.250 177.584 -0.321 0.000 1.076 19 A CA -0.643 50.997 52.037 -0.662 0.000 0.773 19 A CB 0.468 18.908 19.000 -0.934 0.000 1.010 19 A HN 0.018 nan 8.150 nan 0.000 0.493 20 P HA -0.078 nan 4.420 nan 0.000 0.216 20 P C 1.052 178.284 177.300 -0.114 0.000 1.153 20 P CA 1.782 64.816 63.100 -0.110 0.000 0.858 20 P CB -0.169 31.498 31.700 -0.055 0.000 0.789 21 G N 0.135 108.857 108.800 -0.131 0.000 2.527 21 G HA2 -0.213 3.748 3.960 0.001 0.000 0.227 21 G HA3 -0.213 3.748 3.960 0.001 0.000 0.227 21 G C -1.060 173.807 174.900 -0.054 0.000 1.291 21 G CA 0.016 45.060 45.100 -0.095 0.000 0.904 21 G HN 0.557 nan 8.290 nan 0.000 0.577 22 E N -0.749 119.422 120.200 -0.049 0.000 2.275 22 E HA 0.559 4.910 4.350 0.001 0.000 0.270 22 E C -0.107 176.454 176.600 -0.064 0.000 0.882 22 E CA -0.795 55.580 56.400 -0.042 0.000 0.758 22 E CB 1.307 30.993 29.700 -0.024 0.000 1.195 22 E HN 0.697 nan 8.360 nan 0.000 0.419 23 M N 5.047 124.607 119.600 -0.066 0.000 2.143 23 M HA 0.283 4.763 4.480 0.001 0.000 0.348 23 M C -1.654 174.582 176.300 -0.107 0.000 1.375 23 M CA -0.325 54.922 55.300 -0.087 0.000 1.124 23 M CB 0.548 33.103 32.600 -0.075 0.000 1.669 23 M HN 0.234 nan 8.290 nan 0.000 0.469 24 V N 6.155 125.980 119.914 -0.148 0.000 2.495 24 V HA 0.444 4.565 4.120 0.001 0.000 0.298 24 V C -0.638 175.311 176.094 -0.243 0.000 1.031 24 V CA -0.729 61.457 62.300 -0.189 0.000 0.871 24 V CB 1.982 33.681 31.823 -0.207 0.000 0.988 24 V HN 0.635 nan 8.190 nan 0.000 0.432 25 V N 6.755 126.530 119.914 -0.232 0.000 2.313 25 V HA 0.437 4.558 4.120 0.001 0.000 0.278 25 V C -0.142 175.778 176.094 -0.289 0.000 1.017 25 V CA -0.455 61.694 62.300 -0.252 0.000 0.823 25 V CB 1.221 32.940 31.823 -0.173 0.000 1.010 25 V HN 0.612 nan 8.190 nan 0.000 0.443 26 L N 4.376 125.361 121.223 -0.395 0.000 2.292 26 L HA 0.545 4.886 4.340 0.001 0.000 0.284 26 L C 0.408 177.160 176.870 -0.196 0.000 1.065 26 L CA 0.011 54.639 54.840 -0.354 0.000 0.806 26 L CB 1.371 43.126 42.059 -0.506 0.000 1.175 26 L HN 0.534 nan 8.230 nan 0.000 0.431 27 T N 1.431 115.976 114.554 -0.014 0.000 2.794 27 T HA 0.175 4.526 4.350 0.001 0.000 0.280 27 T C -0.357 174.501 174.700 0.265 0.000 0.987 27 T CA -0.393 61.779 62.100 0.121 0.000 0.993 27 T CB 1.463 70.359 68.868 0.046 0.000 0.939 27 T HN 0.612 nan 8.240 nan 0.000 0.449 28 c N 3.116 121.927 118.600 0.352 0.000 2.593 28 c HA 0.241 4.812 4.570 0.001 0.000 0.409 28 c C 0.810 174.942 174.090 0.070 0.000 1.304 28 c CA -0.319 56.112 56.329 0.170 0.000 2.007 28 c CB -0.727 41.763 42.510 -0.034 0.000 2.614 28 c HN 0.927 nan 8.230 nan 0.000 0.585 29 D N 3.453 123.872 120.400 0.032 0.000 2.563 29 D HA 0.341 4.982 4.640 0.001 0.000 0.222 29 D C -0.092 176.194 176.300 -0.023 0.000 1.145 29 D CA 0.601 54.613 54.000 0.020 0.000 1.001 29 D CB 0.176 40.998 40.800 0.038 0.000 1.049 29 D HN 0.685 nan 8.370 nan 0.000 0.515 30 T N 1.442 115.982 114.554 -0.023 0.000 2.885 30 T HA 0.402 4.753 4.350 0.001 0.000 0.322 30 T C -2.343 172.345 174.700 -0.019 0.000 1.387 30 T CA -1.075 61.002 62.100 -0.039 0.000 1.041 30 T CB 1.782 70.603 68.868 -0.079 0.000 1.287 30 T HN 0.041 nan 8.240 nan 0.000 0.491 31 P HA 0.312 nan 4.420 nan 0.000 0.267 31 P C -0.154 177.140 177.300 -0.010 0.000 1.289 31 P CA -0.092 63.003 63.100 -0.008 0.000 0.866 31 P CB 0.539 32.234 31.700 -0.007 0.000 1.309 32 E N 1.190 121.378 120.200 -0.019 0.000 2.338 32 E HA 0.057 4.407 4.350 0.001 0.000 0.272 32 E C 0.903 177.496 176.600 -0.012 0.000 1.029 32 E CA 0.176 56.565 56.400 -0.019 0.000 0.872 32 E CB 1.184 30.866 29.700 -0.031 0.000 1.015 32 E HN 0.174 nan 8.360 nan 0.000 0.417 33 E N 0.938 121.135 120.200 -0.004 0.000 2.372 33 E HA 0.045 4.396 4.350 0.001 0.000 0.201 33 E C -0.354 176.251 176.600 0.008 0.000 0.938 33 E CA 0.313 56.717 56.400 0.007 0.000 0.944 33 E CB 0.398 30.104 29.700 0.010 0.000 0.937 33 E HN 0.385 nan 8.360 nan 0.000 0.495 34 D N 0.502 120.902 120.400 0.000 0.000 2.225 34 D HA 0.313 4.953 4.640 0.001 0.000 0.249 34 D C 1.006 177.303 176.300 -0.004 0.000 1.052 34 D CA 0.112 54.113 54.000 0.002 0.000 0.909 34 D CB 1.134 41.934 40.800 -0.000 0.000 1.186 34 D HN 0.136 nan 8.370 nan 0.000 0.431 35 G N 1.363 110.165 108.800 0.003 0.000 2.258 35 G HA2 -0.287 3.674 3.960 0.001 0.000 0.274 35 G HA3 -0.287 3.674 3.960 0.001 0.000 0.274 35 G C 0.244 175.137 174.900 -0.011 0.000 1.021 35 G CA -0.061 45.039 45.100 -0.000 0.000 0.798 35 G HN 0.524 nan 8.290 nan 0.000 0.507 36 I N 0.512 121.073 120.570 -0.015 0.000 2.441 36 I HA 0.406 4.577 4.170 0.001 0.000 0.287 36 I C 0.822 176.924 176.117 -0.026 0.000 1.049 36 I CA 0.092 61.352 61.300 -0.067 0.000 1.381 36 I CB 1.401 39.353 38.000 -0.081 0.000 1.409 36 I HN 0.088 nan 8.210 nan 0.000 0.523 37 T N 4.482 118.998 114.554 -0.063 0.000 2.924 37 T HA 0.556 4.907 4.350 0.001 0.000 0.291 37 T C -1.629 173.100 174.700 0.049 0.000 1.045 37 T CA -0.416 61.720 62.100 0.061 0.000 1.015 37 T CB 1.064 69.969 68.868 0.062 0.000 1.103 37 T HN 0.393 nan 8.240 nan 0.000 0.496 38 W N 1.515 122.916 121.300 0.169 0.000 2.785 38 W HA 0.562 5.223 4.660 0.002 0.000 0.333 38 W C -0.117 176.541 176.519 0.231 0.000 1.062 38 W CA -0.545 56.925 57.345 0.208 0.000 1.233 38 W CB 1.894 31.434 29.460 0.133 0.000 1.413 38 W HN 0.727 nan 8.180 nan 0.000 0.489 39 T N 0.423 115.312 114.554 0.559 0.000 2.906 39 T HA 0.732 5.083 4.350 0.001 0.000 0.295 39 T C -1.700 173.178 174.700 0.297 0.000 1.061 39 T CA -0.913 61.414 62.100 0.378 0.000 1.000 39 T CB 1.765 70.804 68.868 0.284 0.000 1.103 39 T HN 0.326 nan 8.240 nan 0.000 0.486 40 L N 2.716 124.007 121.223 0.114 0.000 2.296 40 L HA 0.538 4.879 4.340 0.001 0.000 0.286 40 L C 0.312 177.130 176.870 -0.086 0.000 1.023 40 L CA 0.665 55.412 54.840 -0.155 0.000 0.812 40 L CB -0.021 41.897 42.059 -0.234 0.000 1.223 40 L HN 0.959 nan 8.230 nan 0.000 0.421 41 D N 2.074 122.403 120.400 -0.118 0.000 3.899 41 D HA -0.304 4.337 4.640 0.001 0.000 0.146 41 D C 0.523 176.820 176.300 -0.006 0.000 0.820 41 D CA 1.871 55.833 54.000 -0.063 0.000 1.056 41 D CB -0.193 40.560 40.800 -0.077 0.000 0.474 41 D HN 0.703 nan 8.370 nan 0.000 0.457 42 Q N 0.199 119.993 119.800 -0.010 0.000 2.408 42 Q HA 0.131 4.472 4.340 0.001 0.000 0.205 42 Q C 0.734 176.740 176.000 0.009 0.000 0.919 42 Q CA 0.198 56.003 55.803 0.003 0.000 0.932 42 Q CB 0.381 29.116 28.738 -0.005 0.000 1.058 42 Q HN 0.289 nan 8.270 nan 0.000 0.517 43 S N 0.171 115.876 115.700 0.009 0.000 2.562 43 S HA 0.086 4.557 4.470 0.001 0.000 0.281 43 S C 1.086 175.696 174.600 0.017 0.000 1.333 43 S CA -0.063 58.145 58.200 0.014 0.000 1.052 43 S CB 0.991 64.202 63.200 0.018 0.000 0.884 43 S HN 0.189 nan 8.310 nan 0.000 0.506 44 S N 2.154 117.857 115.700 0.005 0.000 2.501 44 S HA 0.091 4.562 4.470 0.001 0.000 0.220 44 S C 0.613 175.210 174.600 -0.004 0.000 0.997 44 S CA -0.062 58.130 58.200 -0.014 0.000 0.919 44 S CB -0.270 62.918 63.200 -0.020 0.000 0.778 44 S HN 0.846 nan 8.310 nan 0.000 0.523 45 E N 1.981 122.193 120.200 0.021 0.000 2.498 45 E HA 0.025 4.376 4.350 0.001 0.000 0.252 45 E C -0.835 175.804 176.600 0.065 0.000 1.025 45 E CA -0.189 56.233 56.400 0.037 0.000 0.938 45 E CB 0.509 30.234 29.700 0.041 0.000 0.947 45 E HN 0.071 nan 8.360 nan 0.000 0.478 46 V N 6.958 126.909 119.914 0.061 0.000 2.479 46 V HA -0.075 4.046 4.120 0.001 0.000 0.281 46 V C 1.126 177.290 176.094 0.117 0.000 1.031 46 V CA -0.234 62.126 62.300 0.101 0.000 1.038 46 V CB 0.986 32.856 31.823 0.078 0.000 0.981 46 V HN 0.745 nan 8.190 nan 0.000 0.478 47 L N 4.274 125.599 121.223 0.171 0.000 2.307 47 L HA 0.438 4.778 4.340 0.001 0.000 0.211 47 L C 1.072 178.004 176.870 0.104 0.000 1.099 47 L CA 1.297 56.219 54.840 0.138 0.000 0.816 47 L CB -1.019 41.148 42.059 0.179 0.000 0.952 47 L HN 0.896 nan 8.230 nan 0.000 0.455 48 G N -1.769 107.132 108.800 0.169 0.000 2.322 48 G HA2 0.460 4.420 3.960 0.001 0.000 0.295 48 G HA3 0.460 4.420 3.960 0.001 0.000 0.295 48 G C -1.447 173.614 174.900 0.269 0.000 1.369 48 G CA 0.095 45.282 45.100 0.145 0.000 0.821 48 G HN 0.066 nan 8.290 nan 0.000 0.536 49 S N -1.550 114.282 115.700 0.220 0.000 2.667 49 S HA 1.008 5.479 4.470 0.001 0.000 0.292 49 S C 0.286 175.020 174.600 0.223 0.000 1.126 49 S CA 0.201 58.541 58.200 0.234 0.000 0.881 49 S CB 1.648 64.923 63.200 0.125 0.000 1.132 49 S HN 2.848 nan 8.310 nan 0.000 0.492 50 G N 0.526 109.442 108.800 0.194 0.000 2.612 50 G HA2 -0.104 3.857 3.960 0.001 0.000 0.686 50 G HA3 -0.104 3.857 3.960 0.001 0.000 0.686 50 G C -0.040 175.022 174.900 0.271 0.000 1.274 50 G CA -0.097 45.103 45.100 0.167 0.000 0.849 50 G HN 0.835 nan 8.290 nan 0.000 0.595 51 K N -1.091 119.427 120.400 0.196 0.000 2.288 51 K HA 0.120 4.441 4.320 0.001 0.000 0.201 51 K C 1.179 177.987 176.600 0.346 0.000 1.048 51 K CA 1.562 57.984 56.287 0.225 0.000 0.956 51 K CB -0.058 32.510 32.500 0.113 0.000 0.746 51 K HN 0.567 nan 8.250 nan 0.000 0.461 52 T N 0.112 114.795 114.554 0.215 0.000 2.888 52 T HA 0.501 4.851 4.350 0.001 0.000 0.284 52 T C -1.739 172.834 174.700 -0.211 0.000 1.017 52 T CA -0.762 61.356 62.100 0.029 0.000 1.022 52 T CB 1.127 69.977 68.868 -0.029 0.000 1.013 52 T HN 0.053 nan 8.240 nan 0.000 0.465 53 L N 3.205 124.079 121.223 -0.581 0.000 2.438 53 L HA 0.672 5.013 4.340 0.001 0.000 0.270 53 L C -0.642 175.885 176.870 -0.571 0.000 0.972 53 L CA -0.069 54.283 54.840 -0.813 0.000 0.831 53 L CB 2.332 43.364 42.059 -1.712 0.000 1.273 53 L HN 0.617 nan 8.230 nan 0.000 0.405 54 T N 6.322 120.639 114.554 -0.394 0.000 2.823 54 T HA 0.793 5.143 4.350 0.001 0.000 0.279 54 T C -0.516 174.010 174.700 -0.290 0.000 0.998 54 T CA -0.216 61.703 62.100 -0.302 0.000 0.994 54 T CB 0.990 69.741 68.868 -0.194 0.000 0.960 54 T HN 0.584 nan 8.240 nan 0.000 0.448 55 I N 0.115 120.516 120.570 -0.281 0.000 2.894 55 I HA 0.695 4.866 4.170 0.001 0.000 0.302 55 I C -1.213 174.806 176.117 -0.163 0.000 1.188 55 I CA -1.437 59.726 61.300 -0.228 0.000 1.014 55 I CB 2.310 40.123 38.000 -0.313 0.000 1.242 55 I HN 0.271 nan 8.210 nan 0.000 0.430 56 Q N 3.271 123.006 119.800 -0.109 0.000 2.368 56 Q HA 0.477 4.817 4.340 0.001 0.000 0.256 56 Q C -1.378 174.581 176.000 -0.068 0.000 0.980 56 Q CA -0.496 55.255 55.803 -0.086 0.000 0.887 56 Q CB 1.535 30.231 28.738 -0.070 0.000 1.221 56 Q HN 0.621 nan 8.270 nan 0.000 0.458 57 V N 6.536 126.408 119.914 -0.069 0.000 2.353 57 V HA 0.195 4.316 4.120 0.001 0.000 0.264 57 V C 0.691 176.755 176.094 -0.049 0.000 1.049 57 V CA 0.026 62.300 62.300 -0.043 0.000 0.896 57 V CB 0.366 32.166 31.823 -0.039 0.000 1.025 57 V HN 0.865 nan 8.190 nan 0.000 0.475 58 K N 3.638 124.003 120.400 -0.058 0.000 2.474 58 K HA 0.364 4.685 4.320 0.001 0.000 0.204 58 K C 0.306 176.818 176.600 -0.148 0.000 1.220 58 K CA -0.234 55.986 56.287 -0.113 0.000 0.966 58 K CB 1.109 33.524 32.500 -0.141 0.000 1.049 58 K HN 0.726 nan 8.250 nan 0.000 0.554 59 E N -0.441 119.722 120.200 -0.061 0.000 2.456 59 E HA 0.214 4.565 4.350 0.001 0.000 0.278 59 E C -0.415 176.229 176.600 0.073 0.000 1.034 59 E CA -0.906 55.496 56.400 0.003 0.000 0.846 59 E CB 0.124 29.799 29.700 -0.041 0.000 1.460 59 E HN -0.172 nan 8.360 nan 0.000 0.463 60 F N 0.777 120.907 119.950 0.300 0.000 2.307 60 F HA -0.021 4.507 4.527 0.001 0.000 0.301 60 F C 2.251 178.107 175.800 0.095 0.000 1.076 60 F CA 1.909 60.013 58.000 0.172 0.000 1.383 60 F CB -0.378 38.707 39.000 0.141 0.000 1.055 60 F HN 0.767 nan 8.300 nan 0.000 0.526 61 G N -0.560 108.376 108.800 0.226 0.000 2.422 61 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 61 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 61 G C 1.260 176.228 174.900 0.113 0.000 1.140 61 G CA 0.985 46.166 45.100 0.137 0.000 0.775 61 G HN 0.296 nan 8.290 nan 0.000 0.545 62 D N 0.638 121.111 120.400 0.122 0.000 2.349 62 D HA 0.237 4.878 4.640 0.001 0.000 0.215 62 D C 1.441 177.883 176.300 0.237 0.000 1.016 62 D CA 0.442 54.541 54.000 0.166 0.000 0.870 62 D CB 0.405 41.261 40.800 0.094 0.000 0.917 62 D HN 0.334 nan 8.370 nan 0.000 0.524 63 A N 0.315 123.229 122.820 0.157 0.000 2.264 63 A HA 0.708 5.029 4.320 0.001 0.000 0.304 63 A C 0.790 178.410 177.584 0.060 0.000 1.100 63 A CA 0.347 52.475 52.037 0.152 0.000 0.839 63 A CB 1.233 20.305 19.000 0.119 0.000 1.121 63 A HN 0.253 nan 8.150 nan 0.000 0.496 64 G N -0.860 107.955 108.800 0.025 0.000 2.325 64 G HA2 0.241 4.201 3.960 0.001 0.000 0.285 64 G HA3 0.241 4.201 3.960 0.001 0.000 0.285 64 G C -0.846 173.988 174.900 -0.110 0.000 1.303 64 G CA -0.237 44.809 45.100 -0.090 0.000 0.970 64 G HN 0.936 nan 8.290 nan 0.000 0.490 65 Q N 0.335 120.047 119.800 -0.147 0.000 2.441 65 Q HA 0.512 4.853 4.340 0.001 0.000 0.234 65 Q C -1.016 174.953 176.000 -0.053 0.000 1.078 65 Q CA -0.435 55.331 55.803 -0.062 0.000 0.907 65 Q CB 0.075 28.753 28.738 -0.099 0.000 1.269 65 Q HN 0.424 nan 8.270 nan 0.000 0.502 66 Y N 1.918 122.338 120.300 0.200 0.000 2.359 66 Y HA 0.181 4.733 4.550 0.002 0.000 0.334 66 Y C 0.307 176.427 175.900 0.366 0.000 1.058 66 Y CA 0.234 58.512 58.100 0.297 0.000 1.244 66 Y CB 1.373 40.005 38.460 0.286 0.000 1.187 66 Y HN 0.369 nan 8.280 nan 0.000 0.510 67 T N 3.255 118.071 114.554 0.438 0.000 2.841 67 T HA 0.413 4.764 4.350 0.001 0.000 0.283 67 T C -0.906 173.568 174.700 -0.377 0.000 1.000 67 T CA -0.818 61.306 62.100 0.039 0.000 0.977 67 T CB 0.372 69.223 68.868 -0.029 0.000 0.979 67 T HN 0.754 nan 8.240 nan 0.000 0.446 68 c N 3.104 121.171 118.600 -0.889 0.000 2.303 68 c HA 0.758 5.328 4.570 0.001 0.000 0.326 68 c C -0.012 173.555 174.090 -0.873 0.000 1.285 68 c CA -0.989 54.612 56.329 -1.215 0.000 1.675 68 c CB -0.594 40.855 42.510 -1.768 0.000 2.289 68 c HN 0.893 nan 8.230 nan 0.000 0.512 69 H N 1.475 120.309 119.070 -0.393 0.000 2.731 69 H HA 0.747 5.303 4.556 0.000 0.000 0.368 69 H C -0.762 174.455 175.328 -0.185 0.000 1.168 69 H CA -0.555 55.356 56.048 -0.228 0.000 1.181 69 H CB 2.313 31.992 29.762 -0.137 0.000 1.743 69 H HN 0.727 nan 8.280 nan 0.000 0.547 70 K N -0.145 120.252 120.400 -0.006 0.000 2.619 70 K HA 0.340 4.660 4.320 0.001 0.000 0.251 70 K C 0.116 176.708 176.600 -0.013 0.000 0.987 70 K CA 0.117 56.388 56.287 -0.027 0.000 0.844 70 K CB 0.995 33.458 32.500 -0.061 0.000 1.237 70 K HN 0.856 nan 8.250 nan 0.000 0.447 71 G N 2.637 111.431 108.800 -0.009 0.000 2.305 71 G HA2 -0.033 3.927 3.960 0.001 0.000 0.287 71 G HA3 -0.033 3.927 3.960 0.001 0.000 0.287 71 G C 0.946 175.843 174.900 -0.005 0.000 1.036 71 G CA 0.872 45.966 45.100 -0.009 0.000 0.887 71 G HN 1.990 nan 8.290 nan 0.000 0.505 72 G N -1.695 107.105 108.800 -0.001 0.000 2.245 72 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 72 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 72 G C 0.340 175.264 174.900 0.040 0.000 0.985 72 G CA 0.986 46.087 45.100 0.002 0.000 0.625 72 G HN 0.923 nan 8.290 nan 0.000 0.536 73 E N 0.089 120.306 120.200 0.029 0.000 2.349 73 E HA 0.472 4.823 4.350 0.001 0.000 0.265 73 E C 0.198 176.796 176.600 -0.003 0.000 1.064 73 E CA -0.461 55.945 56.400 0.010 0.000 0.886 73 E CB 2.007 31.693 29.700 -0.024 0.000 1.036 73 E HN 0.130 nan 8.360 nan 0.000 0.413 74 V N 4.085 123.961 119.914 -0.063 0.000 2.432 74 V HA 0.076 4.197 4.120 0.001 0.000 0.275 74 V C 1.305 177.246 176.094 -0.254 0.000 1.043 74 V CA 0.045 62.209 62.300 -0.226 0.000 0.925 74 V CB 0.933 32.612 31.823 -0.239 0.000 0.985 74 V HN 0.584 nan 8.190 nan 0.000 0.466 75 L N 3.018 124.038 121.223 -0.338 0.000 2.185 75 L HA 0.287 4.628 4.340 0.001 0.000 0.198 75 L C 1.020 177.717 176.870 -0.288 0.000 1.079 75 L CA 0.801 55.479 54.840 -0.270 0.000 0.780 75 L CB 0.094 41.988 42.059 -0.274 0.000 0.955 75 L HN 0.655 nan 8.230 nan 0.000 0.462 76 S N -2.345 113.119 115.700 -0.394 0.000 2.596 76 S HA 0.519 4.990 4.470 0.001 0.000 0.270 76 S C -1.526 172.844 174.600 -0.384 0.000 1.155 76 S CA -0.673 57.338 58.200 -0.315 0.000 0.827 76 S CB 1.195 64.310 63.200 -0.141 0.000 1.130 76 S HN 0.133 nan 8.310 nan 0.000 0.467 77 H N 0.561 119.633 119.070 0.003 0.000 2.622 77 H HA 0.616 5.172 4.556 -0.000 0.000 0.363 77 H C -1.095 174.343 175.328 0.183 0.000 1.151 77 H CA -0.611 55.480 56.048 0.072 0.000 1.184 77 H CB 1.929 31.713 29.762 0.037 0.000 1.643 77 H HN 0.417 nan 8.280 nan 0.000 0.531 78 S N 2.420 118.373 115.700 0.423 0.000 2.746 78 S HA 0.146 4.617 4.470 0.001 0.000 0.273 78 S C -0.707 174.121 174.600 0.380 0.000 1.172 78 S CA -0.580 57.895 58.200 0.457 0.000 1.116 78 S CB 0.717 64.171 63.200 0.425 0.000 1.057 78 S HN 0.337 nan 8.310 nan 0.000 0.483 79 L N 5.589 126.965 121.223 0.254 0.000 2.278 79 L HA 0.529 4.869 4.340 0.001 0.000 0.287 79 L C -1.036 175.930 176.870 0.161 0.000 1.072 79 L CA -0.040 54.881 54.840 0.134 0.000 0.819 79 L CB 0.219 42.280 42.059 0.003 0.000 1.176 79 L HN 0.531 nan 8.230 nan 0.000 0.435 80 L N 7.083 128.404 121.223 0.164 0.000 2.265 80 L HA 0.449 4.790 4.340 0.001 0.000 0.289 80 L C -0.555 176.342 176.870 0.046 0.000 1.033 80 L CA -0.489 54.422 54.840 0.118 0.000 0.814 80 L CB 1.022 43.181 42.059 0.168 0.000 1.203 80 L HN 0.566 nan 8.230 nan 0.000 0.423 81 L N 4.325 125.530 121.223 -0.030 0.000 2.334 81 L HA 0.626 4.967 4.340 0.001 0.000 0.272 81 L C -0.301 176.537 176.870 -0.055 0.000 1.020 81 L CA -0.701 54.127 54.840 -0.019 0.000 0.812 81 L CB 2.088 44.113 42.059 -0.058 0.000 1.264 81 L HN 0.443 nan 8.230 nan 0.000 0.439 82 L N 0.919 122.137 121.223 -0.009 0.000 2.330 82 L HA 0.479 4.820 4.340 0.001 0.000 0.271 82 L C -0.518 176.392 176.870 0.067 0.000 1.013 82 L CA -0.626 54.170 54.840 -0.073 0.000 0.816 82 L CB 1.737 43.577 42.059 -0.366 0.000 1.287 82 L HN 0.584 nan 8.230 nan 0.000 0.435 83 H N 2.215 121.287 119.070 0.003 0.000 2.786 83 H HA 0.287 4.844 4.556 0.001 0.000 0.284 83 H C -0.889 174.555 175.328 0.194 0.000 1.104 83 H CA -0.871 55.257 56.048 0.132 0.000 1.339 83 H CB 0.811 30.684 29.762 0.185 0.000 1.427 83 H HN 0.519 nan 8.280 nan 0.000 0.497 84 K N 3.708 124.167 120.400 0.099 0.000 2.412 84 K HA 0.063 4.383 4.320 0.001 0.000 0.281 84 K C -0.104 176.539 176.600 0.072 0.000 1.027 84 K CA 0.019 56.244 56.287 -0.102 0.000 0.989 84 K CB 0.949 33.110 32.500 -0.565 0.000 0.935 84 K HN 0.379 nan 8.250 nan 0.000 0.475 85 K N 3.748 124.157 120.400 0.015 0.000 2.540 85 K HA 0.035 4.355 4.320 0.001 0.000 0.218 85 K C -0.866 175.695 176.600 -0.064 0.000 1.017 85 K CA -0.351 55.776 56.287 -0.265 0.000 1.029 85 K CB 0.532 32.635 32.500 -0.662 0.000 1.348 85 K HN 0.640 nan 8.250 nan 0.000 0.508 86 E N 3.747 123.952 120.200 0.008 0.000 2.152 86 E HA 0.056 4.407 4.350 0.001 0.000 0.285 86 E C -0.752 175.861 176.600 0.021 0.000 1.043 86 E CA -0.379 56.085 56.400 0.107 0.000 0.839 86 E CB 0.529 30.333 29.700 0.173 0.000 1.069 86 E HN 0.466 nan 8.360 nan 0.000 0.399 87 D N 3.037 123.457 120.400 0.033 0.000 2.837 87 D HA -0.221 4.419 4.640 0.001 0.000 0.230 87 D C 0.886 177.148 176.300 -0.065 0.000 1.152 87 D CA 1.387 55.382 54.000 -0.009 0.000 0.736 87 D CB -1.282 39.521 40.800 0.006 0.000 1.084 87 D HN 1.043 nan 8.370 nan 0.000 0.429 88 G N -0.750 107.974 108.800 -0.126 0.000 2.175 88 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 88 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 88 G C 0.248 174.961 174.900 -0.313 0.000 0.982 88 G CA 0.255 45.235 45.100 -0.200 0.000 0.641 88 G HN 0.479 nan 8.290 nan 0.000 0.527 89 I N -0.001 120.394 120.570 -0.292 0.000 2.498 89 I HA 0.462 4.632 4.170 0.001 0.000 0.290 89 I C 0.165 176.093 176.117 -0.315 0.000 1.032 89 I CA -1.301 59.820 61.300 -0.300 0.000 1.073 89 I CB 1.123 39.072 38.000 -0.084 0.000 1.251 89 I HN 0.154 nan 8.210 nan 0.000 0.426 90 W N 4.949 126.198 121.300 -0.085 0.000 2.257 90 W HA 0.177 4.838 4.660 0.001 0.000 0.337 90 W C 1.114 177.580 176.519 -0.090 0.000 1.321 90 W CA -0.214 57.041 57.345 -0.151 0.000 1.267 90 W CB 0.217 29.557 29.460 -0.200 0.000 1.187 90 W HN 0.511 nan 8.180 nan 0.000 0.565 91 S N 1.126 116.926 115.700 0.167 0.000 2.573 91 S HA 0.270 4.740 4.470 0.001 0.000 0.277 91 S C 0.451 175.069 174.600 0.029 0.000 1.346 91 S CA 0.001 58.252 58.200 0.084 0.000 1.034 91 S CB 0.983 64.210 63.200 0.046 0.000 0.879 91 S HN 0.603 nan 8.310 nan 0.000 0.528 92 T N -2.260 112.316 114.554 0.036 0.000 3.823 92 T HA 0.331 4.682 4.350 0.001 0.000 0.261 92 T C -0.432 174.339 174.700 0.118 0.000 0.983 92 T CA -0.713 61.399 62.100 0.019 0.000 1.151 92 T CB 0.043 68.870 68.868 -0.069 0.000 1.062 92 T HN 0.464 nan 8.240 nan 0.000 0.542 93 D N 1.130 121.591 120.400 0.102 0.000 2.194 93 D HA 0.131 4.771 4.640 0.001 0.000 0.204 93 D C 1.840 178.202 176.300 0.104 0.000 0.964 93 D CA 0.478 54.542 54.000 0.106 0.000 0.846 93 D CB 0.236 41.084 40.800 0.081 0.000 0.962 93 D HN 0.504 nan 8.370 nan 0.000 0.490 94 I N 0.418 121.051 120.570 0.106 0.000 2.193 94 I HA -0.127 4.043 4.170 0.001 0.000 0.240 94 I C 0.961 177.149 176.117 0.118 0.000 1.084 94 I CA 0.720 62.071 61.300 0.085 0.000 1.365 94 I CB -0.050 37.999 38.000 0.083 0.000 1.064 94 I HN -0.155 nan 8.210 nan 0.000 0.410 95 L N 1.125 122.393 121.223 0.074 0.000 2.325 95 L HA 0.322 4.662 4.340 0.001 0.000 0.279 95 L C -0.053 176.970 176.870 0.255 0.000 1.054 95 L CA -0.633 54.250 54.840 0.071 0.000 0.804 95 L CB 0.971 42.855 42.059 -0.291 0.000 1.200 95 L HN 0.029 nan 8.230 nan 0.000 0.436 96 K N 1.123 121.675 120.400 0.254 0.000 2.218 96 K HA 0.115 4.436 4.320 0.001 0.000 0.276 96 K C -0.600 176.116 176.600 0.194 0.000 1.022 96 K CA -0.638 55.787 56.287 0.231 0.000 0.946 96 K CB 0.857 33.454 32.500 0.161 0.000 1.000 96 K HN 0.421 nan 8.250 nan 0.000 0.468 97 D N 2.521 122.956 120.400 0.058 0.000 2.339 97 D HA -0.009 4.631 4.640 0.001 0.000 0.256 97 D C 0.508 176.711 176.300 -0.162 0.000 1.214 97 D CA 0.418 54.218 54.000 -0.333 0.000 0.877 97 D CB 0.973 41.586 40.800 -0.312 0.000 1.111 97 D HN 0.373 nan 8.370 nan 0.000 0.478 98 Q N 3.094 122.783 119.800 -0.184 0.000 2.369 98 Q HA -0.077 4.264 4.340 0.001 0.000 0.206 98 Q C 1.526 177.478 176.000 -0.080 0.000 0.963 98 Q CA 1.060 56.815 55.803 -0.079 0.000 0.894 98 Q CB -0.111 28.580 28.738 -0.078 0.000 0.965 98 Q HN 0.707 nan 8.270 nan 0.000 0.475 99 K N -1.017 119.302 120.400 -0.135 0.000 3.377 99 K HA -0.382 3.939 4.320 0.001 0.000 0.314 99 K C 1.116 177.676 176.600 -0.067 0.000 1.246 99 K CA 2.243 58.471 56.287 -0.099 0.000 0.961 99 K CB -2.888 29.578 32.500 -0.058 0.000 1.233 99 K HN 0.674 nan 8.250 nan 0.000 0.428 100 E N 1.085 121.246 120.200 -0.065 0.000 2.005 100 E HA -0.116 4.235 4.350 0.001 0.000 0.198 100 E C 0.867 177.443 176.600 -0.040 0.000 1.010 100 E CA 1.733 58.109 56.400 -0.040 0.000 0.825 100 E CB -1.901 27.783 29.700 -0.027 0.000 0.769 100 E HN 0.797 nan 8.360 nan 0.000 0.456 101 P HA 0.150 nan 4.420 nan 0.000 0.213 101 P C 0.347 177.629 177.300 -0.030 0.000 1.169 101 P CA 2.420 65.498 63.100 -0.038 0.000 0.885 101 P CB 0.145 31.818 31.700 -0.044 0.000 0.779 102 K N -1.011 119.364 120.400 -0.041 0.000 3.204 102 K HA 0.509 4.830 4.320 0.001 0.000 0.196 102 K C 0.020 176.595 176.600 -0.042 0.000 1.229 102 K CA 0.216 56.485 56.287 -0.030 0.000 0.820 102 K CB -1.018 31.475 32.500 -0.011 0.000 1.130 102 K HN 0.661 nan 8.250 nan 0.000 0.569 103 N N -0.626 118.034 118.700 -0.066 0.000 4.537 103 N HA 0.364 5.104 4.740 0.001 0.000 0.338 103 N C 1.040 176.476 175.510 -0.123 0.000 1.583 103 N CA 1.826 54.823 53.050 -0.089 0.000 3.021 103 N CB -1.640 36.823 38.487 -0.040 0.000 0.364 103 N HN 2.425 nan 8.380 nan 0.000 0.867 104 K N -1.967 118.301 120.400 -0.219 0.000 3.071 104 K HA -0.036 4.285 4.320 0.001 0.000 0.265 104 K C 0.593 176.979 176.600 -0.356 0.000 1.060 104 K CA 2.195 58.316 56.287 -0.278 0.000 0.767 104 K CB -2.271 30.275 32.500 0.077 0.000 1.241 104 K HN 2.235 nan 8.250 nan 0.000 0.486 105 T N 0.060 114.296 114.554 -0.531 0.000 2.874 105 T HA 0.673 5.024 4.350 0.001 0.000 0.321 105 T C 0.742 175.157 174.700 -0.474 0.000 1.075 105 T CA -0.296 61.610 62.100 -0.324 0.000 0.966 105 T CB 0.077 68.819 68.868 -0.211 0.000 1.001 105 T HN 0.343 nan 8.240 nan 0.000 0.476 106 F N 1.564 121.483 119.950 -0.051 0.000 2.622 106 F HA 0.398 4.926 4.527 0.001 0.000 0.288 106 F C 0.725 176.433 175.800 -0.153 0.000 1.120 106 F CA -0.185 57.730 58.000 -0.142 0.000 1.423 106 F CB 0.348 39.163 39.000 -0.309 0.000 1.127 106 F HN 0.243 nan 8.300 nan 0.000 0.588 107 L N 1.060 122.312 121.223 0.049 0.000 2.296 107 L HA 0.535 4.876 4.340 0.001 0.000 0.286 107 L C -0.355 176.435 176.870 -0.134 0.000 1.023 107 L CA -0.642 54.209 54.840 0.018 0.000 0.812 107 L CB 1.771 43.860 42.059 0.050 0.000 1.223 107 L HN -0.123 nan 8.230 nan 0.000 0.421 108 R N 2.234 122.523 120.500 -0.352 0.000 2.360 108 R HA 0.548 4.889 4.340 0.001 0.000 0.318 108 R C -1.357 174.524 176.300 -0.698 0.000 0.950 108 R CA -0.183 55.497 56.100 -0.701 0.000 0.837 108 R CB 1.052 30.509 30.300 -1.405 0.000 1.165 108 R HN 0.667 nan 8.270 nan 0.000 0.458 109 c N 2.601 120.922 118.600 -0.466 0.000 2.411 109 c HA 0.607 5.178 4.570 0.001 0.000 0.330 109 c C -0.365 173.494 174.090 -0.384 0.000 1.224 109 c CA -0.588 55.499 56.329 -0.403 0.000 1.770 109 c CB 1.214 43.340 42.510 -0.641 0.000 2.297 109 c HN 0.797 nan 8.230 nan 0.000 0.507 110 E N 0.564 120.673 120.200 -0.152 0.000 2.343 110 E HA 0.665 5.015 4.350 0.001 0.000 0.278 110 E C -1.308 175.295 176.600 0.006 0.000 0.910 110 E CA -0.283 56.080 56.400 -0.061 0.000 0.757 110 E CB 2.020 31.799 29.700 0.131 0.000 1.218 110 E HN 0.881 nan 8.360 nan 0.000 0.435 111 A N 2.671 125.470 122.820 -0.035 0.000 2.380 111 A HA 0.510 4.831 4.320 0.001 0.000 0.315 111 A C -0.234 177.352 177.584 0.004 0.000 1.101 111 A CA -0.555 51.486 52.037 0.006 0.000 0.771 111 A CB 1.365 20.339 19.000 -0.043 0.000 1.287 111 A HN 0.669 nan 8.150 nan 0.000 0.436 112 K N 0.001 120.414 120.400 0.022 0.000 2.355 112 K HA 0.135 4.456 4.320 0.001 0.000 0.198 112 K C -0.205 176.455 176.600 0.100 0.000 1.039 112 K CA 0.671 57.007 56.287 0.082 0.000 1.075 112 K CB 0.212 32.766 32.500 0.089 0.000 0.870 112 K HN 0.843 nan 8.250 nan 0.000 0.540 113 N N -2.176 116.452 118.700 -0.119 0.000 3.449 113 N HA 0.046 4.786 4.740 0.001 0.000 0.312 113 N C -0.682 174.528 175.510 -0.500 0.000 1.557 113 N CA -0.780 52.008 53.050 -0.437 0.000 0.864 113 N CB -0.049 38.211 38.487 -0.378 0.000 1.799 113 N HN -0.174 nan 8.380 nan 0.000 0.554 114 Y N -0.253 119.735 120.300 -0.521 0.000 2.571 114 Y HA 0.246 4.796 4.550 0.001 0.000 0.275 114 Y C 1.717 177.499 175.900 -0.196 0.000 1.179 114 Y CA 0.002 57.901 58.100 -0.335 0.000 1.242 114 Y CB 0.092 38.256 38.460 -0.494 0.000 1.126 114 Y HN 0.672 nan 8.280 nan 0.000 0.524 115 S N -1.243 114.416 115.700 -0.069 0.000 2.500 115 S HA 0.007 4.477 4.470 0.001 0.000 0.239 115 S C 2.012 176.640 174.600 0.046 0.000 0.989 115 S CA 0.867 59.058 58.200 -0.014 0.000 0.951 115 S CB -0.456 62.726 63.200 -0.031 0.000 0.759 115 S HN 0.666 nan 8.310 nan 0.000 0.523 116 G N 0.871 109.722 108.800 0.086 0.000 2.175 116 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 116 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 116 G C 0.048 175.061 174.900 0.188 0.000 0.982 116 G CA 0.067 45.258 45.100 0.152 0.000 0.641 116 G HN 0.754 nan 8.290 nan 0.000 0.527 117 R N 0.100 120.673 120.500 0.121 0.000 2.368 117 R HA 0.709 5.049 4.340 0.001 0.000 0.302 117 R C -0.066 176.339 176.300 0.175 0.000 1.002 117 R CA -0.598 55.541 56.100 0.064 0.000 0.929 117 R CB 0.370 30.672 30.300 0.003 0.000 1.073 117 R HN 0.581 nan 8.270 nan 0.000 0.464 118 F N -0.886 119.089 119.950 0.042 0.000 2.662 118 F HA 0.567 5.094 4.527 0.001 0.000 0.312 118 F C -1.453 174.376 175.800 0.048 0.000 1.113 118 F CA -0.949 57.067 58.000 0.028 0.000 0.951 118 F CB 1.881 40.898 39.000 0.028 0.000 1.344 118 F HN 0.220 nan 8.300 nan 0.000 0.462 119 T N 1.355 116.086 114.554 0.295 0.000 2.848 119 T HA 0.559 4.910 4.350 0.001 0.000 0.285 119 T C -1.298 173.601 174.700 0.332 0.000 0.995 119 T CA -0.442 61.793 62.100 0.225 0.000 0.970 119 T CB 1.102 70.071 68.868 0.168 0.000 0.976 119 T HN 0.843 nan 8.240 nan 0.000 0.441 120 c N 4.757 123.546 118.600 0.316 0.000 2.417 120 c HA 0.824 5.395 4.570 0.001 0.000 0.324 120 c C -0.526 173.715 174.090 0.252 0.000 1.240 120 c CA -1.086 55.406 56.329 0.272 0.000 1.632 120 c CB 0.321 43.076 42.510 0.407 0.000 2.241 120 c HN 0.917 nan 8.230 nan 0.000 0.499 121 W N 1.519 122.855 121.300 0.060 0.000 2.950 121 W HA 0.762 5.422 4.660 0.001 0.000 0.340 121 W C -1.451 175.156 176.519 0.146 0.000 1.139 121 W CA -1.479 55.795 57.345 -0.118 0.000 1.188 121 W CB 0.406 29.774 29.460 -0.154 0.000 1.426 121 W HN 0.970 nan 8.180 nan 0.000 0.531 122 W N 0.694 122.113 121.300 0.198 0.000 3.075 122 W HA 0.773 5.433 4.660 0.000 0.000 0.334 122 W C -2.249 174.370 176.519 0.167 0.000 1.243 122 W CA -1.457 55.929 57.345 0.069 0.000 1.170 122 W CB 0.554 29.932 29.460 -0.137 0.000 1.452 122 W HN 0.256 nan 8.180 nan 0.000 0.572 123 L N 2.155 123.615 121.223 0.395 0.000 2.362 123 L HA 0.850 5.191 4.340 0.001 0.000 0.271 123 L C -0.088 176.993 176.870 0.352 0.000 1.002 123 L CA -0.768 54.267 54.840 0.325 0.000 0.818 123 L CB 2.121 44.321 42.059 0.235 0.000 1.298 123 L HN 0.635 nan 8.230 nan 0.000 0.420 124 T N -1.406 113.384 114.554 0.393 0.000 2.883 124 T HA 0.350 4.701 4.350 0.001 0.000 0.301 124 T C 0.612 175.534 174.700 0.369 0.000 1.158 124 T CA 0.160 62.479 62.100 0.365 0.000 1.007 124 T CB 1.718 70.842 68.868 0.427 0.000 1.186 124 T HN 0.796 nan 8.240 nan 0.000 0.499 125 T N 0.641 115.355 114.554 0.266 0.000 3.057 125 T HA 0.347 4.698 4.350 0.001 0.000 0.254 125 T C 0.854 175.710 174.700 0.260 0.000 1.094 125 T CA 0.137 62.395 62.100 0.264 0.000 1.088 125 T CB -0.427 68.529 68.868 0.146 0.000 0.934 125 T HN 0.490 nan 8.240 nan 0.000 0.497 126 I N 3.327 123.953 120.570 0.094 0.000 2.496 126 I HA 0.193 4.363 4.170 0.001 0.000 0.285 126 I C 1.490 177.438 176.117 -0.282 0.000 1.080 126 I CA -0.288 60.937 61.300 -0.125 0.000 1.404 126 I CB 1.434 39.209 38.000 -0.374 0.000 1.403 126 I HN 0.257 nan 8.210 nan 0.000 0.539 127 S N 2.427 117.900 115.700 -0.378 0.000 2.517 127 S HA 0.161 4.631 4.470 0.001 0.000 0.214 127 S C 0.604 175.024 174.600 -0.301 0.000 0.991 127 S CA 0.148 57.961 58.200 -0.646 0.000 0.906 127 S CB 0.344 63.225 63.200 -0.530 0.000 0.789 127 S HN 0.767 nan 8.310 nan 0.000 0.513 128 T N -0.236 114.226 114.554 -0.154 0.000 2.700 128 T HA 0.405 4.755 4.350 0.001 0.000 0.307 128 T C -1.851 172.840 174.700 -0.017 0.000 1.580 128 T CA 0.004 62.064 62.100 -0.068 0.000 0.992 128 T CB 0.785 69.626 68.868 -0.045 0.000 1.577 128 T HN -0.056 nan 8.240 nan 0.000 0.496 129 D N -0.232 120.160 120.400 -0.013 0.000 2.870 129 D HA -0.125 4.516 4.640 0.001 0.000 0.228 129 D C -0.837 175.465 176.300 0.004 0.000 1.147 129 D CA 1.069 55.067 54.000 -0.003 0.000 0.757 129 D CB -0.981 39.829 40.800 0.016 0.000 1.091 129 D HN 0.456 nan 8.370 nan 0.000 0.429 130 L N 0.304 121.474 121.223 -0.089 0.000 2.406 130 L HA 0.613 4.953 4.340 0.001 0.000 0.272 130 L C -0.202 176.452 176.870 -0.361 0.000 0.980 130 L CA -0.130 54.559 54.840 -0.252 0.000 0.831 130 L CB 2.022 43.883 42.059 -0.330 0.000 1.253 130 L HN 0.070 nan 8.230 nan 0.000 0.406 131 T N 0.924 115.215 114.554 -0.439 0.000 2.887 131 T HA 0.790 5.141 4.350 0.001 0.000 0.288 131 T C -0.651 173.734 174.700 -0.525 0.000 1.021 131 T CA -0.464 61.428 62.100 -0.347 0.000 1.000 131 T CB 1.275 70.061 68.868 -0.136 0.000 1.034 131 T HN 0.242 nan 8.240 nan 0.000 0.467 132 F N 0.579 120.527 119.950 -0.002 0.000 2.563 132 F HA 0.753 5.281 4.527 0.002 0.000 0.316 132 F C 0.381 176.215 175.800 0.057 0.000 1.076 132 F CA -0.879 57.130 58.000 0.016 0.000 0.921 132 F CB 2.609 41.681 39.000 0.120 0.000 1.209 132 F HN 0.738 nan 8.300 nan 0.000 0.462 133 S N 1.758 117.611 115.700 0.255 0.000 2.672 133 S HA 0.783 5.254 4.470 0.001 0.000 0.291 133 S C -1.731 172.957 174.600 0.147 0.000 1.145 133 S CA -0.493 57.811 58.200 0.173 0.000 1.013 133 S CB 0.956 64.224 63.200 0.113 0.000 1.017 133 S HN 0.393 nan 8.310 nan 0.000 0.487 134 V N 3.522 123.531 119.914 0.158 0.000 2.459 134 V HA 0.936 5.057 4.120 0.001 0.000 0.295 134 V C 0.314 176.477 176.094 0.115 0.000 1.029 134 V CA -0.688 61.698 62.300 0.143 0.000 0.874 134 V CB 1.071 33.029 31.823 0.225 0.000 0.985 134 V HN 1.025 nan 8.190 nan 0.000 0.438 135 K N 1.523 121.981 120.400 0.098 0.000 2.469 135 K HA 0.919 5.239 4.320 0.001 0.000 0.254 135 K C -0.613 176.043 176.600 0.094 0.000 0.939 135 K CA -0.358 55.978 56.287 0.082 0.000 0.812 135 K CB 2.131 34.665 32.500 0.057 0.000 1.301 135 K HN 0.865 nan 8.250 nan 0.000 0.433 136 S N -0.046 115.712 115.700 0.097 0.000 2.579 136 S HA 0.872 5.343 4.470 0.001 0.000 0.272 136 S C -1.170 173.476 174.600 0.078 0.000 1.141 136 S CA 0.367 58.638 58.200 0.118 0.000 0.843 136 S CB 1.282 64.641 63.200 0.265 0.000 1.122 136 S HN 2.045 nan 8.310 nan 0.000 0.468 137 S N 2.091 117.814 115.700 0.039 0.000 2.595 137 S HA 0.566 5.037 4.470 0.001 0.000 0.270 137 S C -1.467 173.107 174.600 -0.043 0.000 1.145 137 S CA -1.018 57.189 58.200 0.012 0.000 0.825 137 S CB 1.328 64.526 63.200 -0.003 0.000 1.107 137 S HN 0.872 nan 8.310 nan 0.000 0.461 138 R N 0.720 121.201 120.500 -0.033 0.000 2.229 138 R HA 0.583 4.924 4.340 0.001 0.000 0.332 138 R C 0.702 176.965 176.300 -0.062 0.000 0.989 138 R CA 0.980 57.041 56.100 -0.067 0.000 0.842 138 R CB 0.292 30.580 30.300 -0.020 0.000 1.119 138 R HN 1.756 nan 8.270 nan 0.000 0.456 146 V N 0.999 120.948 119.914 0.058 0.000 2.709 146 V HA 0.736 4.857 4.120 0.001 0.000 0.308 146 V C -0.022 176.100 176.094 0.047 0.000 1.062 146 V CA -0.631 61.715 62.300 0.076 0.000 0.901 146 V CB 2.246 34.160 31.823 0.151 0.000 1.003 146 V HN 0.539 nan 8.190 nan 0.000 0.425 147 T N 3.490 118.055 114.554 0.017 0.000 2.779 147 T HA 0.476 4.827 4.350 0.001 0.000 0.280 147 T C -0.496 174.183 174.700 -0.035 0.000 0.987 147 T CA -0.190 61.911 62.100 0.001 0.000 0.966 147 T CB 0.839 69.707 68.868 -0.000 0.000 0.933 147 T HN 0.748 nan 8.240 nan 0.000 0.442 148 c N 2.821 121.413 118.600 -0.012 0.000 2.456 148 c HA 0.856 5.427 4.570 0.001 0.000 0.325 148 c C 1.439 175.533 174.090 0.007 0.000 1.217 148 c CA -0.817 55.498 56.329 -0.024 0.000 1.687 148 c CB 0.969 43.497 42.510 0.029 0.000 2.270 148 c HN 1.079 nan 8.230 nan 0.000 0.499 149 G N 0.989 109.788 108.800 -0.002 0.000 2.508 149 G HA2 0.556 4.517 3.960 0.001 0.000 0.278 149 G HA3 0.556 4.517 3.960 0.001 0.000 0.278 149 G C -0.193 174.742 174.900 0.059 0.000 1.389 149 G CA -0.040 45.072 45.100 0.019 0.000 1.050 149 G HN 1.159 nan 8.290 nan 0.000 0.522 150 A N -1.042 121.818 122.820 0.067 0.000 2.327 150 A HA 0.670 4.991 4.320 0.001 0.000 0.283 150 A C 0.634 178.297 177.584 0.131 0.000 1.127 150 A CA 0.225 52.329 52.037 0.111 0.000 0.810 150 A CB 0.451 19.512 19.000 0.102 0.000 1.066 150 A HN 1.689 nan 8.150 nan 0.000 0.492 151 A N 1.953 124.901 122.820 0.214 0.000 2.491 151 A HA 0.518 4.839 4.320 0.001 0.000 0.261 151 A C 0.522 178.266 177.584 0.266 0.000 1.101 151 A CA 0.554 52.722 52.037 0.218 0.000 0.772 151 A CB -0.280 18.956 19.000 0.394 0.000 1.043 151 A HN 0.969 nan 8.150 nan 0.000 0.501 152 T N 2.123 116.759 114.554 0.137 0.000 2.912 152 T HA 0.487 4.838 4.350 0.001 0.000 0.288 152 T C -0.489 174.144 174.700 -0.111 0.000 1.030 152 T CA -0.527 61.622 62.100 0.081 0.000 1.020 152 T CB 0.669 69.538 68.868 0.001 0.000 1.056 152 T HN 0.695 nan 8.240 nan 0.000 0.480 153 L N 4.407 125.475 121.223 -0.258 0.000 2.369 153 L HA 0.405 4.746 4.340 0.001 0.000 0.279 153 L C 1.117 177.798 176.870 -0.316 0.000 1.108 153 L CA 0.672 55.166 54.840 -0.576 0.000 0.852 153 L CB 0.788 42.591 42.059 -0.427 0.000 1.169 153 L HN 0.758 nan 8.230 nan 0.000 0.452 154 S N 3.088 118.589 115.700 -0.330 0.000 2.526 154 S HA 0.714 5.185 4.470 0.001 0.000 0.220 154 S C 0.378 174.855 174.600 -0.205 0.000 1.017 154 S CA 0.150 58.212 58.200 -0.230 0.000 0.930 154 S CB 0.320 63.379 63.200 -0.235 0.000 0.856 154 S HN 0.924 nan 8.310 nan 0.000 0.497 155 A N 0.619 123.313 122.820 -0.210 0.000 2.577 155 A HA 0.711 5.032 4.320 0.001 0.000 0.297 155 A C -1.480 176.009 177.584 -0.158 0.000 1.060 155 A CA -0.528 51.406 52.037 -0.173 0.000 0.697 155 A CB 1.280 20.167 19.000 -0.188 0.000 1.281 155 A HN 0.244 nan 8.150 nan 0.000 0.402 156 E N 1.170 121.277 120.200 -0.156 0.000 2.218 156 E HA 0.628 4.979 4.350 0.001 0.000 0.263 156 E C -0.676 175.798 176.600 -0.210 0.000 0.879 156 E CA -0.471 55.796 56.400 -0.223 0.000 0.762 156 E CB 1.297 30.896 29.700 -0.168 0.000 1.166 156 E HN 0.628 nan 8.360 nan 0.000 0.415 157 R N 1.449 121.800 120.500 -0.248 0.000 2.912 157 R HA 0.542 4.883 4.340 0.001 0.000 0.262 157 R C -1.092 175.103 176.300 -0.174 0.000 1.057 157 R CA -0.948 55.049 56.100 -0.172 0.000 0.981 157 R CB 2.063 32.287 30.300 -0.125 0.000 1.201 157 R HN 0.336 nan 8.270 nan 0.000 0.484 158 V N 0.657 120.504 119.914 -0.112 0.000 2.334 158 V HA 0.575 4.696 4.120 0.001 0.000 0.281 158 V C -0.298 175.763 176.094 -0.055 0.000 1.016 158 V CA -0.907 61.343 62.300 -0.085 0.000 0.832 158 V CB 1.331 33.116 31.823 -0.063 0.000 0.999 158 V HN 0.511 nan 8.190 nan 0.000 0.439 159 R N 3.846 124.320 120.500 -0.044 0.000 2.335 159 R HA 0.601 4.941 4.340 0.001 0.000 0.302 159 R C 0.949 177.246 176.300 -0.005 0.000 1.147 159 R CA 0.453 56.542 56.100 -0.019 0.000 1.111 159 R CB 0.860 31.155 30.300 -0.008 0.000 1.122 159 R HN 1.301 nan 8.270 nan 0.000 0.557 160 G N 2.817 111.615 108.800 -0.004 0.000 2.557 160 G HA2 -0.442 3.519 3.960 0.001 0.000 0.292 160 G HA3 -0.442 3.519 3.960 0.001 0.000 0.292 160 G C 0.736 175.638 174.900 0.003 0.000 1.162 160 G CA 0.684 45.786 45.100 0.003 0.000 0.964 160 G HN 0.489 nan 8.290 nan 0.000 0.541 161 D N 1.121 121.527 120.400 0.011 0.000 2.183 161 D HA 0.109 4.750 4.640 0.001 0.000 0.205 161 D C 1.347 177.657 176.300 0.017 0.000 0.962 161 D CA 1.030 55.039 54.000 0.015 0.000 0.849 161 D CB -0.132 40.680 40.800 0.021 0.000 0.978 161 D HN 0.531 nan 8.370 nan 0.000 0.488 162 N N -0.427 118.286 118.700 0.021 0.000 2.413 162 N HA 0.240 4.981 4.740 0.001 0.000 0.266 162 N C -0.405 175.104 175.510 -0.003 0.000 1.238 162 N CA -0.399 52.668 53.050 0.028 0.000 0.972 162 N CB 1.112 39.628 38.487 0.048 0.000 1.210 162 N HN -0.139 nan 8.380 nan 0.000 0.547 163 K N 0.336 120.733 120.400 -0.005 0.000 2.203 163 K HA 0.274 4.595 4.320 0.001 0.000 0.251 163 K C -1.317 175.177 176.600 -0.176 0.000 0.944 163 K CA -0.523 55.682 56.287 -0.137 0.000 0.829 163 K CB 1.225 33.621 32.500 -0.174 0.000 1.125 163 K HN 0.454 nan 8.250 nan 0.000 0.430 164 E N 3.016 123.029 120.200 -0.311 0.000 2.191 164 E HA 0.212 4.563 4.350 0.001 0.000 0.263 164 E C -1.577 174.817 176.600 -0.344 0.000 0.881 164 E CA -0.709 55.585 56.400 -0.177 0.000 0.757 164 E CB 0.765 30.425 29.700 -0.065 0.000 1.147 164 E HN 0.451 nan 8.360 nan 0.000 0.414 165 Y N 2.060 122.407 120.300 0.077 0.000 2.330 165 Y HA 0.262 4.813 4.550 0.002 0.000 0.336 165 Y C 0.224 176.162 175.900 0.063 0.000 1.036 165 Y CA -0.701 57.425 58.100 0.044 0.000 1.125 165 Y CB 1.428 39.962 38.460 0.125 0.000 1.194 165 Y HN 0.464 nan 8.280 nan 0.000 0.469 166 E N 3.316 123.524 120.200 0.014 0.000 2.145 166 E HA 0.331 4.681 4.350 0.001 0.000 0.270 166 E C -1.800 174.633 176.600 -0.279 0.000 0.906 166 E CA -0.624 55.748 56.400 -0.046 0.000 0.761 166 E CB 0.823 30.462 29.700 -0.102 0.000 1.116 166 E HN 0.639 nan 8.360 nan 0.000 0.408 167 Y N 1.661 121.753 120.300 -0.347 0.000 2.387 167 Y HA 0.338 4.889 4.550 0.000 0.000 0.336 167 Y C 0.267 175.662 175.900 -0.843 0.000 1.067 167 Y CA -0.365 57.361 58.100 -0.624 0.000 1.114 167 Y CB 2.085 39.953 38.460 -0.987 0.000 1.208 167 Y HN 0.491 nan 8.280 nan 0.000 0.458 168 S N 1.666 117.080 115.700 -0.477 0.000 2.549 168 S HA 0.800 5.271 4.470 0.001 0.000 0.280 168 S C -1.712 172.724 174.600 -0.273 0.000 1.109 168 S CA -0.815 57.157 58.200 -0.381 0.000 0.905 168 S CB 1.754 64.849 63.200 -0.176 0.000 1.081 168 S HN 0.565 nan 8.310 nan 0.000 0.477 169 V N 1.106 120.925 119.914 -0.158 0.000 2.735 169 V HA 0.650 4.770 4.120 0.001 0.000 0.310 169 V C -1.119 174.977 176.094 0.002 0.000 1.061 169 V CA -0.569 61.724 62.300 -0.012 0.000 0.913 169 V CB 1.844 33.757 31.823 0.150 0.000 1.005 169 V HN 1.095 nan 8.190 nan 0.000 0.428 170 E N 4.310 124.483 120.200 -0.044 0.000 2.158 170 E HA 0.628 4.979 4.350 0.001 0.000 0.271 170 E C -1.403 175.062 176.600 -0.226 0.000 0.911 170 E CA -0.471 55.856 56.400 -0.121 0.000 0.767 170 E CB 1.435 31.084 29.700 -0.085 0.000 1.120 170 E HN 0.863 nan 8.360 nan 0.000 0.405 171 c N 2.760 121.050 118.600 -0.516 0.000 2.779 171 c HA 0.620 5.191 4.570 0.001 0.000 0.314 171 c C -0.790 172.936 174.090 -0.607 0.000 1.231 171 c CA -0.743 55.205 56.329 -0.634 0.000 1.652 171 c CB 1.597 43.529 42.510 -0.963 0.000 2.198 171 c HN 0.770 nan 8.230 nan 0.000 0.483 172 Q N 0.925 120.549 119.800 -0.293 0.000 2.289 172 Q HA 0.367 4.707 4.340 0.001 0.000 0.270 172 Q C -0.923 175.079 176.000 0.004 0.000 1.038 172 Q CA -0.107 55.632 55.803 -0.106 0.000 0.812 172 Q CB 1.337 30.036 28.738 -0.065 0.000 1.300 172 Q HN 0.765 nan 8.270 nan 0.000 0.427 173 E N 2.669 122.925 120.200 0.094 0.000 2.324 173 E HA 0.009 4.359 4.350 0.001 0.000 0.271 173 E C -0.239 176.399 176.600 0.064 0.000 1.028 173 E CA -0.154 56.315 56.400 0.116 0.000 0.890 173 E CB 0.739 30.531 29.700 0.152 0.000 1.004 173 E HN 0.680 nan 8.360 nan 0.000 0.431 174 D N 2.062 122.493 120.400 0.051 0.000 2.133 174 D HA -0.144 4.497 4.640 0.001 0.000 0.195 174 D C 0.506 176.825 176.300 0.032 0.000 0.997 174 D CA 1.290 55.310 54.000 0.033 0.000 0.840 174 D CB 0.135 40.952 40.800 0.028 0.000 0.947 174 D HN 0.237 nan 8.370 nan 0.000 0.452 175 S N -0.457 115.266 115.700 0.038 0.000 2.112 175 S HA 0.585 5.056 4.470 0.001 0.000 0.151 175 S C -0.426 174.201 174.600 0.044 0.000 1.723 175 S CA -0.625 57.595 58.200 0.034 0.000 1.263 175 S CB -0.169 63.047 63.200 0.027 0.000 1.194 175 S HN 0.223 nan 8.310 nan 0.000 0.419 176 A N 1.178 124.029 122.820 0.052 0.000 2.366 176 A HA 0.567 4.888 4.320 0.001 0.000 0.249 176 A C 0.348 177.966 177.584 0.057 0.000 1.084 176 A CA -0.355 51.722 52.037 0.067 0.000 0.794 176 A CB 0.333 19.378 19.000 0.075 0.000 1.034 176 A HN 0.935 nan 8.150 nan 0.000 0.491 177 C N 3.646 122.989 119.300 0.071 0.000 3.362 177 C HA 0.520 4.981 4.460 0.001 0.000 0.276 177 C C -1.466 173.581 174.990 0.095 0.000 1.102 177 C CA -1.131 57.923 59.018 0.059 0.000 1.361 177 C CB -0.502 27.262 27.740 0.040 0.000 1.822 177 C HN 0.805 nan 8.230 nan 0.000 0.538 178 P HA -0.213 nan 4.420 nan 0.000 0.222 178 P C 1.441 178.914 177.300 0.289 0.000 1.159 178 P CA 2.585 65.815 63.100 0.217 0.000 0.920 178 P CB 0.252 32.080 31.700 0.213 0.000 0.793 179 A N -1.618 121.308 122.820 0.177 0.000 2.169 179 A HA 0.359 4.680 4.320 0.001 0.000 0.212 179 A C 1.236 178.826 177.584 0.010 0.000 1.153 179 A CA 0.528 52.578 52.037 0.022 0.000 0.756 179 A CB -0.907 17.850 19.000 -0.404 0.000 0.813 179 A HN 0.280 nan 8.150 nan 0.000 0.471 180 A N 0.209 123.046 122.820 0.029 0.000 2.407 180 A HA 0.397 4.718 4.320 0.001 0.000 0.248 180 A C 0.225 177.836 177.584 0.046 0.000 1.082 180 A CA -0.331 51.721 52.037 0.025 0.000 0.785 180 A CB 0.060 19.078 19.000 0.029 0.000 1.020 180 A HN 0.496 nan 8.150 nan 0.000 0.489 181 E N 0.689 120.904 120.200 0.025 0.000 2.384 181 E HA 0.107 4.457 4.350 0.001 0.000 0.266 181 E C -0.463 176.158 176.600 0.035 0.000 1.012 181 E CA 0.144 56.554 56.400 0.015 0.000 0.901 181 E CB 0.415 30.113 29.700 -0.003 0.000 0.967 181 E HN 0.652 nan 8.360 nan 0.000 0.435 182 E N 1.439 121.657 120.200 0.030 0.000 2.200 182 E HA 0.071 4.421 4.350 0.001 0.000 0.283 182 E C 0.306 176.962 176.600 0.092 0.000 1.015 182 E CA -0.176 56.290 56.400 0.111 0.000 0.819 182 E CB 1.370 31.207 29.700 0.228 0.000 1.081 182 E HN 0.525 nan 8.360 nan 0.000 0.397 183 S N 3.381 119.177 115.700 0.160 0.000 2.499 183 S HA 0.148 4.619 4.470 0.001 0.000 0.225 183 S C 0.582 175.365 174.600 0.305 0.000 1.050 183 S CA -0.228 58.069 58.200 0.163 0.000 0.928 183 S CB 0.253 63.506 63.200 0.089 0.000 0.803 183 S HN 0.304 nan 8.310 nan 0.000 0.506 184 L N 3.314 124.694 121.223 0.262 0.000 2.329 184 L HA 0.590 4.931 4.340 0.001 0.000 0.279 184 L C -2.636 174.218 176.870 -0.027 0.000 1.014 184 L CA -2.574 52.340 54.840 0.122 0.000 0.814 184 L CB 2.136 44.211 42.059 0.026 0.000 1.257 184 L HN 0.050 nan 8.230 nan 0.000 0.424 185 P HA 0.247 nan 4.420 nan 0.000 0.276 185 P C -0.538 176.433 177.300 -0.547 0.000 1.244 185 P CA -0.346 62.250 63.100 -0.841 0.000 0.801 185 P CB 1.299 32.274 31.700 -1.208 0.000 1.006 186 I N 1.056 121.212 120.570 -0.689 0.000 2.519 186 I HA 0.173 4.343 4.170 0.001 0.000 0.287 186 I C 0.839 176.413 176.117 -0.904 0.000 1.047 186 I CA 0.050 60.916 61.300 -0.723 0.000 1.381 186 I CB 0.494 38.022 38.000 -0.787 0.000 1.417 186 I HN 0.334 nan 8.210 nan 0.000 0.540 187 E N 4.587 124.476 120.200 -0.518 0.000 2.199 187 E HA 0.473 4.824 4.350 0.001 0.000 0.265 187 E C -1.474 175.023 176.600 -0.171 0.000 0.882 187 E CA -0.468 55.726 56.400 -0.342 0.000 0.759 187 E CB 1.805 31.380 29.700 -0.207 0.000 1.148 187 E HN 0.232 nan 8.360 nan 0.000 0.412 188 V N 5.204 125.070 119.914 -0.080 0.000 2.459 188 V HA 0.518 4.639 4.120 0.001 0.000 0.295 188 V C -0.264 175.860 176.094 0.050 0.000 1.029 188 V CA -0.582 61.772 62.300 0.090 0.000 0.874 188 V CB 1.472 33.444 31.823 0.249 0.000 0.985 188 V HN 0.754 nan 8.190 nan 0.000 0.438 189 M N 5.016 124.646 119.600 0.049 0.000 2.190 189 M HA 0.606 5.086 4.480 0.001 0.000 0.312 189 M C -1.199 175.106 176.300 0.008 0.000 0.990 189 M CA -0.372 54.938 55.300 0.017 0.000 0.927 189 M CB 2.182 34.787 32.600 0.009 0.000 1.571 189 M HN 0.384 nan 8.290 nan 0.000 0.427 190 V N 2.622 122.512 119.914 -0.040 0.000 2.487 190 V HA 0.443 4.564 4.120 0.001 0.000 0.298 190 V C -0.869 175.188 176.094 -0.062 0.000 1.028 190 V CA -0.881 61.361 62.300 -0.098 0.000 0.860 190 V CB 2.011 33.598 31.823 -0.394 0.000 0.991 190 V HN 0.674 nan 8.190 nan 0.000 0.427 191 D N 3.490 123.884 120.400 -0.010 0.000 2.177 191 D HA 0.712 5.353 4.640 0.001 0.000 0.247 191 D C -0.144 176.145 176.300 -0.018 0.000 1.063 191 D CA 0.043 54.011 54.000 -0.054 0.000 0.867 191 D CB 2.160 43.027 40.800 0.111 0.000 1.168 191 D HN 0.742 nan 8.370 nan 0.000 0.445 192 A N 2.003 124.715 122.820 -0.180 0.000 2.332 192 A HA 0.554 4.875 4.320 0.001 0.000 0.300 192 A C -0.930 176.502 177.584 -0.253 0.000 1.153 192 A CA -0.641 51.316 52.037 -0.133 0.000 0.764 192 A CB 1.022 20.073 19.000 0.085 0.000 1.174 192 A HN 0.302 nan 8.150 nan 0.000 0.467 193 V N 3.600 123.362 119.914 -0.254 0.000 2.407 193 V HA 0.372 4.493 4.120 0.001 0.000 0.291 193 V C -0.722 175.284 176.094 -0.147 0.000 1.018 193 V CA -0.398 61.810 62.300 -0.153 0.000 0.842 193 V CB 1.252 33.026 31.823 -0.082 0.000 0.996 193 V HN 0.948 nan 8.190 nan 0.000 0.426 194 H N 4.993 123.947 119.070 -0.194 0.000 2.638 194 H HA 0.516 5.072 4.556 0.001 0.000 0.317 194 H C 0.450 175.693 175.328 -0.142 0.000 1.006 194 H CA -0.632 55.306 56.048 -0.183 0.000 1.222 194 H CB 0.654 30.318 29.762 -0.164 0.000 1.419 194 H HN 0.708 nan 8.280 nan 0.000 0.489 195 K N 1.845 122.060 120.400 -0.309 0.000 6.395 195 K HA -0.274 4.046 4.320 0.001 0.000 0.314 195 K C -0.055 176.439 176.600 -0.177 0.000 0.630 195 K CA 1.948 58.045 56.287 -0.316 0.000 1.058 195 K CB -1.162 31.024 32.500 -0.524 0.000 0.792 195 K HN 0.406 nan 8.250 nan 0.000 0.909 196 L N 0.753 121.881 121.223 -0.159 0.000 3.184 196 L HA 0.253 4.594 4.340 0.001 0.000 0.283 196 L C -0.162 176.847 176.870 0.233 0.000 1.218 196 L CA 0.474 55.346 54.840 0.053 0.000 1.028 196 L CB 0.505 42.669 42.059 0.175 0.000 1.400 196 L HN 0.185 nan 8.230 nan 0.000 0.591 197 K N 0.213 120.668 120.400 0.091 0.000 2.234 197 K HA 0.204 4.524 4.320 0.001 0.000 0.277 197 K C -1.331 175.307 176.600 0.063 0.000 1.038 197 K CA -0.572 55.821 56.287 0.176 0.000 0.888 197 K CB 0.877 33.401 32.500 0.039 0.000 1.091 197 K HN -0.052 nan 8.250 nan 0.000 0.467 198 Y N 3.289 123.543 120.300 -0.077 0.000 2.330 198 Y HA 0.290 4.840 4.550 0.001 0.000 0.336 198 Y C -0.865 174.813 175.900 -0.370 0.000 1.036 198 Y CA -0.236 57.722 58.100 -0.237 0.000 1.125 198 Y CB 1.195 39.453 38.460 -0.338 0.000 1.194 198 Y HN 0.649 nan 8.280 nan 0.000 0.469 199 E N 3.747 123.232 120.200 -1.193 0.000 2.343 199 E HA 0.308 4.658 4.350 0.001 0.000 0.270 199 E C -1.515 174.312 176.600 -1.288 0.000 0.895 199 E CA -1.270 54.485 56.400 -1.076 0.000 0.767 199 E CB 1.762 31.156 29.700 -0.510 0.000 1.248 199 E HN 0.544 nan 8.360 nan 0.000 0.440 200 N N 1.559 119.608 118.700 -1.085 0.000 2.314 200 N HA 0.352 5.093 4.740 0.001 0.000 0.294 200 N C -1.813 173.141 175.510 -0.927 0.000 1.029 200 N CA -0.214 52.366 53.050 -0.782 0.000 0.845 200 N CB 1.069 39.271 38.487 -0.475 0.000 1.321 200 N HN 0.361 nan 8.380 nan 0.000 0.481 201 Y N -0.080 120.072 120.300 -0.246 0.000 2.492 201 Y HA 0.425 4.975 4.550 0.001 0.000 0.346 201 Y C 0.455 176.283 175.900 -0.121 0.000 0.997 201 Y CA -0.623 57.359 58.100 -0.198 0.000 1.025 201 Y CB 2.359 40.656 38.460 -0.272 0.000 1.263 201 Y HN 0.248 nan 8.280 nan 0.000 0.454 202 T N 1.058 115.683 114.554 0.118 0.000 2.900 202 T HA 0.718 5.069 4.350 0.001 0.000 0.303 202 T C -1.611 173.142 174.700 0.089 0.000 1.142 202 T CA -0.559 61.580 62.100 0.065 0.000 1.007 202 T CB 1.475 70.353 68.868 0.017 0.000 1.156 202 T HN 0.576 nan 8.240 nan 0.000 0.490 203 S N 1.482 117.217 115.700 0.059 0.000 2.543 203 S HA 0.674 5.145 4.470 0.001 0.000 0.271 203 S C -1.489 173.096 174.600 -0.025 0.000 1.148 203 S CA -0.468 57.782 58.200 0.083 0.000 0.914 203 S CB 1.702 65.009 63.200 0.178 0.000 1.096 203 S HN 0.637 nan 8.310 nan 0.000 0.471 204 S N 3.126 118.794 115.700 -0.054 0.000 2.502 204 S HA 0.953 5.424 4.470 0.001 0.000 0.304 204 S C -1.376 173.104 174.600 -0.199 0.000 1.097 204 S CA -0.544 57.498 58.200 -0.263 0.000 1.045 204 S CB 0.356 63.439 63.200 -0.196 0.000 1.019 204 S HN 0.686 nan 8.310 nan 0.000 0.481 205 F N 0.942 120.713 119.950 -0.299 0.000 2.770 205 F HA 0.671 5.199 4.527 0.001 0.000 0.313 205 F C -1.976 173.597 175.800 -0.379 0.000 1.154 205 F CA -1.708 56.125 58.000 -0.279 0.000 0.923 205 F CB 0.451 39.337 39.000 -0.190 0.000 1.301 205 F HN 0.362 nan 8.300 nan 0.000 0.449 206 F N 2.407 122.447 119.950 0.151 0.000 2.425 206 F HA 0.478 5.006 4.527 0.001 0.000 0.331 206 F C 1.500 177.409 175.800 0.183 0.000 1.085 206 F CA -0.912 57.134 58.000 0.077 0.000 1.028 206 F CB 1.207 40.227 39.000 0.033 0.000 1.177 206 F HN 0.395 nan 8.300 nan 0.000 0.487 207 I N 1.996 122.750 120.570 0.306 0.000 2.151 207 I HA -0.309 3.862 4.170 0.001 0.000 0.243 207 I C 2.553 178.651 176.117 -0.031 0.000 1.080 207 I CA 1.656 63.033 61.300 0.129 0.000 1.339 207 I CB -0.899 37.155 38.000 0.089 0.000 1.039 207 I HN 0.687 nan 8.210 nan 0.000 0.409 208 R N 0.854 121.328 120.500 -0.043 0.000 2.154 208 R HA -0.211 4.129 4.340 0.001 0.000 0.248 208 R C 1.387 177.587 176.300 -0.166 0.000 1.155 208 R CA 1.932 57.872 56.100 -0.266 0.000 0.979 208 R CB -0.646 29.278 30.300 -0.627 0.000 0.869 208 R HN 0.360 nan 8.270 nan 0.000 0.452 209 D N 1.376 121.808 120.400 0.053 0.000 2.213 209 D HA -0.013 4.628 4.640 0.001 0.000 0.205 209 D C 1.934 178.268 176.300 0.057 0.000 0.961 209 D CA 1.201 55.310 54.000 0.183 0.000 0.853 209 D CB 0.039 41.004 40.800 0.276 0.000 0.967 209 D HN 0.553 nan 8.370 nan 0.000 0.496 210 I N -1.589 118.951 120.570 -0.051 0.000 3.684 210 I HA 0.191 4.362 4.170 0.001 0.000 0.304 210 I C 0.565 176.601 176.117 -0.135 0.000 1.278 210 I CA -0.187 61.008 61.300 -0.174 0.000 1.272 210 I CB -0.075 37.646 38.000 -0.465 0.000 1.029 210 I HN -0.273 nan 8.210 nan 0.000 0.458 211 I N 2.867 123.372 120.570 -0.107 0.000 2.618 211 I HA 0.072 4.242 4.170 0.001 0.000 0.284 211 I C 0.346 176.439 176.117 -0.041 0.000 1.146 211 I CA 0.493 61.738 61.300 -0.091 0.000 1.425 211 I CB 0.532 38.439 38.000 -0.156 0.000 1.383 211 I HN 0.249 nan 8.210 nan 0.000 0.562 212 K N 9.083 129.476 120.400 -0.012 0.000 2.731 212 K HA 0.397 4.718 4.320 0.001 0.000 0.257 212 K C -2.722 173.884 176.600 0.009 0.000 1.032 212 K CA -1.452 54.819 56.287 -0.028 0.000 0.983 212 K CB 1.550 34.044 32.500 -0.010 0.000 1.248 212 K HN 0.155 nan 8.250 nan 0.000 0.484 213 P HA 0.073 nan 4.420 nan 0.000 0.272 213 P C -0.611 176.685 177.300 -0.006 0.000 1.240 213 P CA -0.184 62.921 63.100 0.009 0.000 0.791 213 P CB 0.642 32.156 31.700 -0.310 0.000 0.978 214 D N 1.153 121.585 120.400 0.054 0.000 2.368 214 D HA 0.185 4.826 4.640 0.001 0.000 0.240 214 D C -1.942 174.362 176.300 0.008 0.000 1.169 214 D CA -1.016 53.009 54.000 0.041 0.000 0.906 214 D CB -0.668 40.181 40.800 0.081 0.000 1.187 214 D HN 0.218 nan 8.370 nan 0.000 0.435 215 P HA 0.165 nan 4.420 nan 0.000 0.271 215 P C -2.516 174.802 177.300 0.030 0.000 1.233 215 P CA -0.881 62.223 63.100 0.007 0.000 0.789 215 P CB -0.180 31.533 31.700 0.023 0.000 0.951 216 P HA 0.043 nan 4.420 nan 0.000 0.268 216 P C -0.246 177.107 177.300 0.089 0.000 1.205 216 P CA 0.250 63.378 63.100 0.047 0.000 0.771 216 P CB 0.304 31.873 31.700 -0.217 0.000 0.858 217 K N 1.669 122.160 120.400 0.151 0.000 2.267 217 K HA 0.399 4.720 4.320 0.001 0.000 0.236 217 K C -0.149 176.537 176.600 0.144 0.000 1.030 217 K CA -0.786 55.579 56.287 0.130 0.000 0.930 217 K CB 0.345 32.922 32.500 0.128 0.000 1.182 217 K HN 0.163 nan 8.250 nan 0.000 0.474 218 N N 0.012 118.775 118.700 0.105 0.000 2.707 218 N HA -0.202 4.539 4.740 0.001 0.000 0.253 218 N C -0.847 174.725 175.510 0.103 0.000 0.998 218 N CA 0.527 53.631 53.050 0.089 0.000 0.751 218 N CB -1.288 37.246 38.487 0.078 0.000 0.920 218 N HN 0.538 nan 8.380 nan 0.000 0.539 219 L N 0.568 121.857 121.223 0.110 0.000 2.455 219 L HA 0.081 4.422 4.340 0.001 0.000 0.272 219 L C 0.544 177.463 176.870 0.083 0.000 1.174 219 L CA 0.758 55.676 54.840 0.130 0.000 0.869 219 L CB 0.322 42.438 42.059 0.095 0.000 1.130 219 L HN 0.218 nan 8.230 nan 0.000 0.474 220 Q N 4.236 124.086 119.800 0.084 0.000 2.423 220 Q HA 0.652 4.993 4.340 0.001 0.000 0.278 220 Q C -1.474 174.551 176.000 0.042 0.000 1.097 220 Q CA -0.666 55.163 55.803 0.044 0.000 0.809 220 Q CB 2.832 31.584 28.738 0.023 0.000 1.391 220 Q HN 0.652 nan 8.270 nan 0.000 0.428 221 L N 1.825 123.061 121.223 0.022 0.000 2.372 221 L HA 0.544 4.885 4.340 0.001 0.000 0.274 221 L C -1.505 175.368 176.870 0.004 0.000 0.988 221 L CA -0.411 54.438 54.840 0.015 0.000 0.833 221 L CB 1.081 43.145 42.059 0.007 0.000 1.236 221 L HN 0.509 nan 8.230 nan 0.000 0.410 222 K N 7.645 128.045 120.400 0.001 0.000 2.521 222 K HA 0.538 4.858 4.320 0.001 0.000 0.248 222 K C -2.640 173.957 176.600 -0.005 0.000 0.978 222 K CA -1.757 54.527 56.287 -0.005 0.000 0.947 222 K CB 1.457 33.951 32.500 -0.010 0.000 1.165 222 K HN 0.255 nan 8.250 nan 0.000 0.445 223 P HA 0.068 nan 4.420 nan 0.000 0.272 223 P C -0.807 176.489 177.300 -0.006 0.000 1.223 223 P CA -0.186 62.910 63.100 -0.006 0.000 0.784 223 P CB 0.897 32.593 31.700 -0.007 0.000 0.923 224 L N 0.581 121.801 121.223 -0.005 0.000 2.329 224 L HA 0.540 4.881 4.340 0.001 0.000 0.279 224 L C 1.077 177.944 176.870 -0.005 0.000 1.014 224 L CA -1.123 53.714 54.840 -0.005 0.000 0.814 224 L CB 1.090 43.146 42.059 -0.004 0.000 1.257 224 L HN 0.288 nan 8.230 nan 0.000 0.424 225 K N 1.194 121.591 120.400 -0.005 0.000 2.401 225 K HA 0.148 4.468 4.320 0.001 0.000 0.278 225 K C 0.536 177.134 176.600 -0.004 0.000 1.018 225 K CA 0.286 56.571 56.287 -0.004 0.000 0.981 225 K CB -0.559 31.939 32.500 -0.004 0.000 0.933 225 K HN 0.890 nan 8.250 nan 0.000 0.477 226 N N -0.564 118.134 118.700 -0.004 0.000 2.735 226 N HA -0.167 4.573 4.740 0.001 0.000 0.248 226 N C -0.504 175.004 175.510 -0.003 0.000 1.083 226 N CA 0.980 54.028 53.050 -0.003 0.000 0.703 226 N CB -0.779 37.706 38.487 -0.002 0.000 1.005 226 N HN 0.708 nan 8.380 nan 0.000 0.550 227 S N -1.301 114.397 115.700 -0.003 0.000 2.564 227 S HA 0.517 4.988 4.470 0.001 0.000 0.274 227 S C 0.524 175.121 174.600 -0.004 0.000 1.124 227 S CA -0.834 57.364 58.200 -0.003 0.000 0.869 227 S CB 2.106 65.305 63.200 -0.002 0.000 1.105 227 S HN 0.321 nan 8.310 nan 0.000 0.472 228 R N 1.185 121.682 120.500 -0.004 0.000 2.254 228 R HA 0.247 4.587 4.340 0.001 0.000 0.195 228 R C 0.222 176.518 176.300 -0.006 0.000 0.957 228 R CA 0.450 56.547 56.100 -0.006 0.000 1.024 228 R CB 0.085 30.381 30.300 -0.006 0.000 0.952 228 R HN 0.648 nan 8.270 nan 0.000 0.484 229 Q N 0.496 120.294 119.800 -0.004 0.000 2.260 229 Q HA 0.322 4.662 4.340 0.001 0.000 0.238 229 Q C -0.603 175.395 176.000 -0.002 0.000 0.948 229 Q CA -0.630 55.172 55.803 -0.003 0.000 0.895 229 Q CB 2.200 30.939 28.738 0.002 0.000 1.218 229 Q HN 0.078 nan 8.270 nan 0.000 0.470 230 V N -2.305 117.609 119.914 -0.001 0.000 2.960 230 V HA 0.551 4.672 4.120 0.001 0.000 0.315 230 V C -0.805 175.294 176.094 0.008 0.000 1.087 230 V CA -0.995 61.306 62.300 0.001 0.000 0.982 230 V CB 1.928 33.749 31.823 -0.002 0.000 1.039 230 V HN 0.839 nan 8.190 nan 0.000 0.437 231 E N 1.526 121.729 120.200 0.006 0.000 2.133 231 E HA 0.607 4.957 4.350 0.001 0.000 0.274 231 E C -0.929 175.683 176.600 0.020 0.000 0.930 231 E CA -0.734 55.671 56.400 0.007 0.000 0.770 231 E CB 1.927 31.620 29.700 -0.013 0.000 1.104 231 E HN 0.911 nan 8.360 nan 0.000 0.403 232 V N 1.827 121.777 119.914 0.060 0.000 2.547 232 V HA 0.768 4.889 4.120 0.001 0.000 0.299 232 V C -0.138 176.001 176.094 0.075 0.000 1.040 232 V CA -0.647 61.726 62.300 0.122 0.000 0.913 232 V CB 1.245 33.194 31.823 0.209 0.000 0.992 232 V HN 0.650 nan 8.190 nan 0.000 0.449 233 S N 3.116 118.842 115.700 0.043 0.000 2.588 233 S HA 0.949 5.419 4.470 0.001 0.000 0.275 233 S C -1.217 173.377 174.600 -0.011 0.000 1.130 233 S CA -0.572 57.478 58.200 -0.251 0.000 0.855 233 S CB 2.090 65.145 63.200 -0.242 0.000 1.116 233 S HN 1.724 nan 8.310 nan 0.000 0.472 234 W N 0.213 121.437 121.300 -0.127 0.000 2.874 234 W HA 0.870 5.530 4.660 0.001 0.000 0.403 234 W C -1.418 175.047 176.519 -0.091 0.000 1.144 234 W CA -0.848 56.422 57.345 -0.125 0.000 1.175 234 W CB 0.242 29.578 29.460 -0.207 0.000 1.483 234 W HN 0.737 nan 8.180 nan 0.000 0.591 235 E N -0.205 120.122 120.200 0.212 0.000 2.392 235 E HA 0.353 4.703 4.350 0.001 0.000 0.269 235 E C -1.557 175.278 176.600 0.392 0.000 0.924 235 E CA -1.258 55.279 56.400 0.229 0.000 0.784 235 E CB 2.045 31.855 29.700 0.183 0.000 1.292 235 E HN 0.313 nan 8.360 nan 0.000 0.447 236 Y N 2.029 122.434 120.300 0.174 0.000 2.597 236 Y HA 0.056 4.606 4.550 0.001 0.000 0.336 236 Y C -1.725 174.283 175.900 0.179 0.000 1.216 236 Y CA -1.450 56.740 58.100 0.150 0.000 1.463 236 Y CB -0.099 38.261 38.460 -0.167 0.000 1.303 236 Y HN 0.270 nan 8.280 nan 0.000 0.576 237 P HA 0.012 nan 4.420 nan 0.000 0.274 237 P C -0.126 177.363 177.300 0.315 0.000 1.237 237 P CA -0.180 63.067 63.100 0.244 0.000 0.793 237 P CB 1.132 32.937 31.700 0.176 0.000 0.977 238 D N 0.436 120.981 120.400 0.243 0.000 2.144 238 D HA -0.114 4.527 4.640 0.001 0.000 0.199 238 D C 1.757 178.191 176.300 0.224 0.000 0.984 238 D CA 1.981 56.117 54.000 0.228 0.000 0.834 238 D CB -0.734 40.159 40.800 0.155 0.000 0.955 238 D HN 0.509 nan 8.370 nan 0.000 0.465 239 T N -2.833 111.844 114.554 0.205 0.000 3.085 239 T HA -0.107 4.243 4.350 0.001 0.000 0.263 239 T C 0.950 175.778 174.700 0.212 0.000 1.127 239 T CA -0.273 61.928 62.100 0.167 0.000 1.103 239 T CB -0.214 68.733 68.868 0.131 0.000 0.921 239 T HN 0.207 nan 8.240 nan 0.000 0.510 240 W N 2.305 123.683 121.300 0.129 0.000 2.112 240 W HA 0.382 5.043 4.660 0.001 0.000 0.349 240 W C -0.386 176.253 176.519 0.201 0.000 1.289 240 W CA -0.645 56.784 57.345 0.141 0.000 1.256 240 W CB 0.671 30.224 29.460 0.156 0.000 1.148 240 W HN 0.041 nan 8.180 nan 0.000 0.590 241 S N 2.135 117.251 115.700 -0.973 0.000 2.549 241 S HA 0.067 4.538 4.470 0.001 0.000 0.283 241 S C 0.108 174.656 174.600 -0.087 0.000 1.320 241 S CA 0.011 57.790 58.200 -0.701 0.000 1.058 241 S CB 0.566 62.922 63.200 -1.407 0.000 0.882 241 S HN 0.397 nan 8.310 nan 0.000 0.498 242 T N 2.594 117.189 114.554 0.069 0.000 2.867 242 T HA 0.656 5.006 4.350 0.001 0.000 0.282 242 T C -2.575 172.291 174.700 0.276 0.000 1.000 242 T CA -1.734 60.468 62.100 0.170 0.000 1.042 242 T CB 1.271 70.168 68.868 0.049 0.000 0.973 242 T HN 0.367 nan 8.240 nan 0.000 0.465 243 P HA 0.365 nan 4.420 nan 0.000 0.282 243 P C 0.263 177.768 177.300 0.342 0.000 1.259 243 P CA -0.590 62.592 63.100 0.136 0.000 0.826 243 P CB 0.951 32.691 31.700 0.068 0.000 1.064 244 H N 0.152 119.368 119.070 0.244 0.000 2.456 244 H HA -0.107 4.449 4.556 0.001 0.000 0.296 244 H C 2.008 177.488 175.328 0.253 0.000 1.079 244 H CA 1.906 58.117 56.048 0.272 0.000 1.322 244 H CB -0.999 28.668 29.762 -0.159 0.000 1.388 244 H HN 0.483 nan 8.280 nan 0.000 0.538 245 S N -0.309 115.551 115.700 0.266 0.000 2.382 245 S HA -0.215 4.255 4.470 0.001 0.000 0.228 245 S C 2.193 176.915 174.600 0.204 0.000 1.027 245 S CA 1.247 59.568 58.200 0.201 0.000 0.991 245 S CB -0.619 62.658 63.200 0.128 0.000 0.823 245 S HN 0.527 nan 8.310 nan 0.000 0.469 246 Y N 1.240 121.596 120.300 0.093 0.000 2.190 246 Y HA 0.349 4.900 4.550 0.001 0.000 0.290 246 Y C 0.288 176.195 175.900 0.012 0.000 1.115 246 Y CA 0.291 58.341 58.100 -0.084 0.000 1.107 246 Y CB 0.032 38.288 38.460 -0.339 0.000 1.033 246 Y HN 0.176 nan 8.280 nan 0.000 0.502 247 F N 2.435 122.592 119.950 0.345 0.000 2.605 247 F HA 0.224 4.752 4.527 0.001 0.000 0.352 247 F C 0.502 176.733 175.800 0.718 0.000 1.236 247 F CA -0.720 57.546 58.000 0.443 0.000 1.267 247 F CB -0.529 38.676 39.000 0.341 0.000 1.632 247 F HN -0.072 nan 8.300 nan 0.000 0.639 248 S N 1.807 117.882 115.700 0.626 0.000 2.693 248 S HA 0.825 5.296 4.470 0.001 0.000 0.276 248 S C -0.424 174.270 174.600 0.157 0.000 1.192 248 S CA -0.884 57.617 58.200 0.501 0.000 0.994 248 S CB 1.812 65.193 63.200 0.301 0.000 1.012 248 S HN 0.381 nan 8.310 nan 0.000 0.550 249 L N 0.387 121.551 121.223 -0.099 0.000 2.319 249 L HA 0.704 5.045 4.340 0.001 0.000 0.267 249 L C 0.249 176.681 176.870 -0.730 0.000 1.011 249 L CA -0.616 53.786 54.840 -0.730 0.000 0.818 249 L CB 2.347 43.563 42.059 -1.405 0.000 1.316 249 L HN 0.801 nan 8.230 nan 0.000 0.432 250 T N 0.149 114.177 114.554 -0.878 0.000 2.924 250 T HA 0.737 5.088 4.350 0.001 0.000 0.291 250 T C -1.241 172.999 174.700 -0.767 0.000 1.045 250 T CA -0.280 61.488 62.100 -0.552 0.000 1.015 250 T CB 0.844 69.582 68.868 -0.217 0.000 1.103 250 T HN 0.227 nan 8.240 nan 0.000 0.496 251 F N 1.216 121.273 119.950 0.177 0.000 2.577 251 F HA 0.693 5.220 4.527 0.001 0.000 0.318 251 F C 0.074 175.915 175.800 0.068 0.000 1.065 251 F CA -0.929 57.154 58.000 0.138 0.000 0.929 251 F CB 1.637 40.667 39.000 0.050 0.000 1.237 251 F HN 0.608 nan 8.300 nan 0.000 0.468 252 C N 2.941 122.257 119.300 0.027 0.000 2.369 252 C HA 0.882 5.343 4.460 0.001 0.000 0.322 252 C C -0.975 173.853 174.990 -0.270 0.000 1.258 252 C CA -0.492 58.259 59.018 -0.445 0.000 1.487 252 C CB 0.145 27.183 27.740 -1.170 0.000 2.165 252 C HN 0.595 nan 8.230 nan 0.000 0.483 253 V N 6.438 126.201 119.914 -0.253 0.000 2.435 253 V HA 0.584 4.705 4.120 0.001 0.000 0.290 253 V C -0.182 175.810 176.094 -0.171 0.000 1.030 253 V CA -0.254 61.946 62.300 -0.168 0.000 0.881 253 V CB 1.367 33.135 31.823 -0.091 0.000 0.983 253 V HN 0.908 nan 8.190 nan 0.000 0.445 254 Q N 2.561 122.233 119.800 -0.213 0.000 2.345 254 Q HA 0.611 4.952 4.340 0.001 0.000 0.275 254 Q C -1.906 173.923 176.000 -0.284 0.000 1.063 254 Q CA -0.618 55.035 55.803 -0.250 0.000 0.819 254 Q CB 2.819 31.365 28.738 -0.320 0.000 1.356 254 Q HN 0.583 nan 8.270 nan 0.000 0.418 255 V N 4.030 123.820 119.914 -0.207 0.000 2.318 255 V HA 0.233 4.353 4.120 0.001 0.000 0.271 255 V C -0.421 175.552 176.094 -0.201 0.000 1.030 255 V CA -0.482 61.708 62.300 -0.184 0.000 0.844 255 V CB 1.084 32.838 31.823 -0.115 0.000 1.015 255 V HN 0.694 nan 8.190 nan 0.000 0.460 256 Q N 3.742 123.389 119.800 -0.254 0.000 2.389 256 Q HA 0.444 4.785 4.340 0.001 0.000 0.244 256 Q C 0.670 176.572 176.000 -0.163 0.000 1.056 256 Q CA -0.083 55.576 55.803 -0.240 0.000 0.908 256 Q CB 1.799 30.336 28.738 -0.336 0.000 1.273 256 Q HN 0.877 nan 8.270 nan 0.000 0.471 257 G N 1.611 110.337 108.800 -0.123 0.000 2.695 257 G HA2 0.125 4.085 3.960 0.001 0.000 0.213 257 G HA3 0.125 4.085 3.960 0.001 0.000 0.213 257 G C 0.420 175.274 174.900 -0.078 0.000 1.406 257 G CA -0.368 44.678 45.100 -0.091 0.000 1.049 257 G HN 0.435 nan 8.290 nan 0.000 0.573 258 K N -0.509 119.855 120.400 -0.060 0.000 2.186 258 K HA 0.099 4.419 4.320 0.001 0.000 0.202 258 K C 1.596 178.169 176.600 -0.045 0.000 1.052 258 K CA 0.353 56.610 56.287 -0.050 0.000 0.965 258 K CB -0.004 32.472 32.500 -0.040 0.000 0.746 258 K HN 0.282 nan 8.250 nan 0.000 0.457 259 S N 0.888 116.561 115.700 -0.044 0.000 2.579 259 S HA 0.069 4.540 4.470 0.001 0.000 0.275 259 S C 0.366 174.940 174.600 -0.042 0.000 1.345 259 S CA 0.068 58.245 58.200 -0.038 0.000 1.031 259 S CB 0.630 63.809 63.200 -0.035 0.000 0.892 259 S HN 0.142 nan 8.310 nan 0.000 0.529 260 K N 1.659 122.039 120.400 -0.033 0.000 2.564 260 K HA 0.229 4.549 4.320 0.001 0.000 0.201 260 K C 0.404 176.992 176.600 -0.021 0.000 1.086 260 K CA -0.357 55.912 56.287 -0.030 0.000 1.062 260 K CB 0.551 33.036 32.500 -0.026 0.000 0.849 260 K HN 0.486 nan 8.250 nan 0.000 0.529 267 V N 4.603 124.402 119.914 -0.192 0.000 2.540 267 V HA 0.575 4.695 4.120 0.001 0.000 0.302 267 V C -0.690 175.247 176.094 -0.263 0.000 1.035 267 V CA -0.633 61.620 62.300 -0.079 0.000 0.873 267 V CB 1.848 33.670 31.823 -0.001 0.000 0.992 267 V HN 0.458 nan 8.190 nan 0.000 0.428 268 F N 2.567 122.564 119.950 0.079 0.000 2.436 268 F HA 0.730 5.258 4.527 0.001 0.000 0.340 268 F C 0.482 176.378 175.800 0.159 0.000 1.113 268 F CA -0.205 57.865 58.000 0.118 0.000 1.022 268 F CB 2.127 41.186 39.000 0.098 0.000 1.128 268 F HN 0.451 nan 8.300 nan 0.000 0.466 269 T N 1.381 116.145 114.554 0.350 0.000 2.942 269 T HA 0.223 4.574 4.350 0.001 0.000 0.327 269 T C -0.326 174.616 174.700 0.404 0.000 1.360 269 T CA -0.669 61.637 62.100 0.343 0.000 1.055 269 T CB 1.242 70.311 68.868 0.335 0.000 1.261 269 T HN 0.530 nan 8.240 nan 0.000 0.485 270 D N 1.878 122.464 120.400 0.311 0.000 2.350 270 D HA 0.184 4.824 4.640 0.001 0.000 0.213 270 D C 0.544 177.093 176.300 0.415 0.000 1.031 270 D CA 0.443 54.620 54.000 0.294 0.000 0.861 270 D CB 0.485 41.380 40.800 0.158 0.000 0.926 270 D HN 0.454 nan 8.370 nan 0.000 0.520 271 K N 0.033 120.645 120.400 0.354 0.000 2.102 271 K HA 0.197 4.518 4.320 0.001 0.000 0.244 271 K C 1.191 177.808 176.600 0.028 0.000 1.021 271 K CA -0.037 56.363 56.287 0.189 0.000 0.913 271 K CB 0.692 33.227 32.500 0.059 0.000 1.062 271 K HN -0.083 nan 8.250 nan 0.000 0.485 272 T N -2.619 111.725 114.554 -0.349 0.000 3.163 272 T HA 0.070 4.420 4.350 0.001 0.000 0.252 272 T C 0.247 173.904 174.700 -1.738 0.000 1.056 272 T CA -0.470 60.949 62.100 -1.135 0.000 0.947 272 T CB -0.377 68.098 68.868 -0.654 0.000 1.016 272 T HN 0.491 nan 8.240 nan 0.000 0.554 273 S N -0.380 114.663 115.700 -1.095 0.000 2.607 273 S HA 0.895 5.366 4.470 0.001 0.000 0.273 273 S C -1.154 173.296 174.600 -0.250 0.000 1.148 273 S CA -0.747 56.996 58.200 -0.761 0.000 0.833 273 S CB 1.869 64.839 63.200 -0.383 0.000 1.130 273 S HN 0.927 nan 8.310 nan 0.000 0.470 274 A N 0.538 123.349 122.820 -0.016 0.000 2.605 274 A HA 0.779 5.099 4.320 0.001 0.000 0.294 274 A C -0.795 176.836 177.584 0.078 0.000 1.062 274 A CA -0.734 51.373 52.037 0.117 0.000 0.682 274 A CB 1.365 20.529 19.000 0.273 0.000 1.278 274 A HN 0.804 nan 8.150 nan 0.000 0.410 275 T N 1.510 116.098 114.554 0.058 0.000 2.771 275 T HA 0.635 4.985 4.350 0.001 0.000 0.281 275 T C -0.093 174.627 174.700 0.035 0.000 0.982 275 T CA 0.022 62.143 62.100 0.036 0.000 0.978 275 T CB 0.735 69.616 68.868 0.022 0.000 0.930 275 T HN 1.713 nan 8.240 nan 0.000 0.447 276 V N 1.300 121.228 119.914 0.023 0.000 3.160 276 V HA 0.727 4.847 4.120 0.001 0.000 0.310 276 V C -0.939 175.153 176.094 -0.003 0.000 1.181 276 V CA -1.391 60.914 62.300 0.009 0.000 1.047 276 V CB 1.794 33.617 31.823 0.000 0.000 1.068 276 V HN 0.768 nan 8.190 nan 0.000 0.441 277 I N 1.357 121.920 120.570 -0.012 0.000 2.321 277 I HA 0.447 4.617 4.170 0.001 0.000 0.291 277 I C 0.093 176.193 176.117 -0.027 0.000 0.998 277 I CA -0.027 61.263 61.300 -0.017 0.000 1.227 277 I CB 1.151 39.141 38.000 -0.016 0.000 1.368 277 I HN 0.652 nan 8.210 nan 0.000 0.466 278 c N 5.428 124.012 118.600 -0.026 0.000 2.443 278 c HA 0.941 5.512 4.570 0.001 0.000 0.369 278 c C 0.703 174.773 174.090 -0.033 0.000 1.241 278 c CA -0.169 56.139 56.329 -0.034 0.000 2.413 278 c CB 0.901 43.394 42.510 -0.029 0.000 2.451 278 c HN 0.913 nan 8.230 nan 0.000 0.595 279 R N 2.018 122.495 120.500 -0.038 0.000 2.680 279 R HA 0.606 4.947 4.340 0.001 0.000 0.269 279 R C -0.800 175.477 176.300 -0.038 0.000 1.026 279 R CA -0.702 55.377 56.100 -0.035 0.000 0.889 279 R CB 0.612 30.890 30.300 -0.037 0.000 1.241 279 R HN 0.865 nan 8.270 nan 0.000 0.463 280 K N 0.901 121.281 120.400 -0.032 0.000 2.524 280 K HA -0.027 4.294 4.320 0.001 0.000 0.279 280 K C -0.233 176.345 176.600 -0.038 0.000 0.993 280 K CA 1.620 57.888 56.287 -0.032 0.000 1.030 280 K CB -0.062 32.422 32.500 -0.026 0.000 0.891 280 K HN 0.902 nan 8.250 nan 0.000 0.488 281 N N -0.344 118.332 118.700 -0.040 0.000 2.900 281 N HA -0.271 4.470 4.740 0.001 0.000 0.240 281 N C -1.062 174.413 175.510 -0.059 0.000 0.953 281 N CA 0.884 53.907 53.050 -0.046 0.000 0.950 281 N CB -0.811 37.652 38.487 -0.041 0.000 1.102 281 N HN 0.610 nan 8.380 nan 0.000 0.593 282 A N -0.246 122.536 122.820 -0.064 0.000 2.282 282 A HA 0.805 5.125 4.320 0.001 0.000 0.319 282 A C 0.183 177.710 177.584 -0.095 0.000 1.121 282 A CA -0.128 51.859 52.037 -0.084 0.000 0.836 282 A CB 1.211 20.163 19.000 -0.081 0.000 1.146 282 A HN 0.091 nan 8.150 nan 0.000 0.494 283 S N 0.309 115.931 115.700 -0.130 0.000 2.536 283 S HA 0.594 5.064 4.470 0.001 0.000 0.298 283 S C -0.597 173.893 174.600 -0.182 0.000 1.083 283 S CA -0.479 57.634 58.200 -0.145 0.000 0.995 283 S CB 1.097 64.198 63.200 -0.165 0.000 1.058 283 S HN 0.500 nan 8.310 nan 0.000 0.488 284 I N 2.402 122.877 120.570 -0.159 0.000 2.353 284 I HA 0.439 4.609 4.170 0.001 0.000 0.293 284 I C 0.231 176.204 176.117 -0.240 0.000 0.992 284 I CA -0.122 61.073 61.300 -0.174 0.000 1.268 284 I CB 0.985 38.929 38.000 -0.094 0.000 1.387 284 I HN 0.438 nan 8.210 nan 0.000 0.478 285 S N 4.899 120.381 115.700 -0.362 0.000 2.526 285 S HA 0.770 5.241 4.470 0.001 0.000 0.293 285 S C -0.483 173.980 174.600 -0.229 0.000 1.092 285 S CA -0.568 57.362 58.200 -0.450 0.000 0.980 285 S CB 2.600 65.141 63.200 -1.098 0.000 1.048 285 S HN 0.319 nan 8.310 nan 0.000 0.483 286 V N 3.114 123.034 119.914 0.010 0.000 2.638 286 V HA 0.590 4.711 4.120 0.001 0.000 0.306 286 V C -0.221 175.914 176.094 0.068 0.000 1.052 286 V CA -0.806 61.438 62.300 -0.094 0.000 0.885 286 V CB 1.892 33.292 31.823 -0.706 0.000 0.999 286 V HN 0.764 nan 8.190 nan 0.000 0.424 287 R N 1.650 122.138 120.500 -0.020 0.000 2.892 287 R HA 0.936 5.277 4.340 0.001 0.000 0.265 287 R C -0.794 175.587 176.300 0.136 0.000 1.025 287 R CA -0.612 55.434 56.100 -0.090 0.000 0.982 287 R CB 2.386 32.413 30.300 -0.454 0.000 1.185 287 R HN 0.886 nan 8.270 nan 0.000 0.484 288 A N 1.113 123.990 122.820 0.095 0.000 2.435 288 A HA 0.519 4.840 4.320 0.001 0.000 0.304 288 A C -1.523 175.783 177.584 -0.462 0.000 1.064 288 A CA -0.525 51.378 52.037 -0.223 0.000 0.727 288 A CB 2.149 20.918 19.000 -0.386 0.000 1.284 288 A HN 0.602 nan 8.150 nan 0.000 0.415 289 Q N 0.780 120.057 119.800 -0.872 0.000 2.379 289 Q HA 0.262 4.603 4.340 0.001 0.000 0.278 289 Q C -1.504 174.000 176.000 -0.828 0.000 1.068 289 Q CA -0.758 54.422 55.803 -1.039 0.000 0.816 289 Q CB 2.044 29.709 28.738 -1.789 0.000 1.387 289 Q HN 0.834 nan 8.270 nan 0.000 0.413 290 D N 2.161 122.211 120.400 -0.584 0.000 2.502 290 D HA -0.077 4.563 4.640 0.001 0.000 0.249 290 D C 0.897 177.031 176.300 -0.276 0.000 1.188 290 D CA 0.579 54.429 54.000 -0.251 0.000 0.890 290 D CB 0.872 41.774 40.800 0.170 0.000 1.140 290 D HN 0.613 nan 8.370 nan 0.000 0.505 291 R N 3.281 123.574 120.500 -0.344 0.000 2.117 291 R HA -0.217 4.123 4.340 0.001 0.000 0.243 291 R C 1.188 177.209 176.300 -0.464 0.000 1.143 291 R CA 1.678 57.476 56.100 -0.503 0.000 0.968 291 R CB -0.184 29.670 30.300 -0.744 0.000 0.863 291 R HN 0.623 nan 8.270 nan 0.000 0.444 292 Y N -2.866 117.460 120.300 0.043 0.000 2.462 292 Y HA 0.166 4.717 4.550 0.001 0.000 0.261 292 Y C -0.387 175.598 175.900 0.143 0.000 1.146 292 Y CA -0.498 57.639 58.100 0.061 0.000 1.283 292 Y CB 0.549 39.029 38.460 0.033 0.000 1.090 292 Y HN -0.013 nan 8.280 nan 0.000 0.526 293 Y N -0.305 120.057 120.300 0.103 0.000 2.396 293 Y HA 0.311 4.861 4.550 0.001 0.000 0.332 293 Y C -0.027 175.848 175.900 -0.042 0.000 1.034 293 Y CA -1.414 56.730 58.100 0.074 0.000 1.057 293 Y CB 1.496 40.062 38.460 0.177 0.000 1.220 293 Y HN -0.262 nan 8.280 nan 0.000 0.440 294 S N 3.850 119.333 115.700 -0.362 0.000 4.053 294 S HA 0.079 4.550 4.470 0.001 0.000 0.184 294 S C 0.355 174.846 174.600 -0.182 0.000 1.324 294 S CA 0.004 58.034 58.200 -0.283 0.000 0.956 294 S CB -0.954 62.088 63.200 -0.264 0.000 1.503 294 S HN 0.638 nan 8.310 nan 0.000 0.440 295 S N 0.947 116.610 115.700 -0.062 0.000 2.495 295 S HA 0.449 4.919 4.470 0.001 0.000 0.273 295 S C 0.482 174.981 174.600 -0.168 0.000 1.156 295 S CA -0.879 57.321 58.200 -0.000 0.000 1.032 295 S CB -0.039 63.233 63.200 0.119 0.000 1.160 295 S HN 0.301 nan 8.310 nan 0.000 0.489 296 S N 0.729 116.359 115.700 -0.116 0.000 2.564 296 S HA 0.182 4.653 4.470 0.001 0.000 0.278 296 S C -0.712 173.753 174.600 -0.226 0.000 1.333 296 S CA -0.346 57.785 58.200 -0.115 0.000 1.048 296 S CB -0.243 62.932 63.200 -0.041 0.000 0.900 296 S HN 0.481 nan 8.310 nan 0.000 0.505 297 W N 2.604 123.812 121.300 -0.154 0.000 2.218 297 W HA 0.292 4.953 4.660 0.001 0.000 0.326 297 W C 1.206 177.577 176.519 -0.246 0.000 1.276 297 W CA -0.399 56.806 57.345 -0.235 0.000 1.210 297 W CB 0.419 29.702 29.460 -0.295 0.000 1.143 297 W HN 0.747 nan 8.180 nan 0.000 0.563 298 S N 1.849 117.531 115.700 -0.030 0.000 2.606 298 S HA 0.133 4.603 4.470 0.001 0.000 0.257 298 S C 0.227 174.748 174.600 -0.132 0.000 1.327 298 S CA -0.752 57.400 58.200 -0.080 0.000 0.984 298 S CB 0.622 63.766 63.200 -0.092 0.000 0.941 298 S HN 0.457 nan 8.310 nan 0.000 0.576 299 E N 0.008 120.149 120.200 -0.097 0.000 2.392 299 E HA 0.145 4.496 4.350 0.001 0.000 0.259 299 E C -0.567 175.997 176.600 -0.061 0.000 1.108 299 E CA -0.111 56.230 56.400 -0.098 0.000 0.916 299 E CB 0.334 30.024 29.700 -0.017 0.000 0.989 299 E HN 0.710 nan 8.360 nan 0.000 0.432 300 W N 0.430 121.698 121.300 -0.054 0.000 2.158 300 W HA 0.279 4.940 4.660 0.001 0.000 0.339 300 W C 0.435 176.904 176.519 -0.083 0.000 1.294 300 W CA -0.394 56.898 57.345 -0.088 0.000 1.231 300 W CB 0.621 30.022 29.460 -0.098 0.000 1.143 300 W HN 0.368 nan 8.180 nan 0.000 0.571 301 A N 2.590 125.533 122.820 0.205 0.000 2.318 301 A HA 0.758 5.079 4.320 0.001 0.000 0.317 301 A C -0.722 176.873 177.584 0.020 0.000 1.159 301 A CA -0.555 51.523 52.037 0.069 0.000 0.799 301 A CB 0.982 19.989 19.000 0.013 0.000 1.194 301 A HN 0.440 nan 8.150 nan 0.000 0.479 302 S N 0.184 115.875 115.700 -0.015 0.000 2.568 302 S HA 0.727 5.198 4.470 0.001 0.000 0.293 302 S C -1.017 173.550 174.600 -0.054 0.000 1.089 302 S CA -0.620 57.534 58.200 -0.077 0.000 0.945 302 S CB 1.865 64.990 63.200 -0.126 0.000 1.077 302 S HN 1.218 nan 8.310 nan 0.000 0.485 303 V N 3.885 123.758 119.914 -0.068 0.000 2.686 303 V HA 0.669 4.790 4.120 0.001 0.000 0.306 303 V C -2.571 173.487 176.094 -0.061 0.000 1.065 303 V CA -2.234 60.041 62.300 -0.043 0.000 0.894 303 V CB 2.350 34.164 31.823 -0.014 0.000 1.004 303 V HN 0.734 nan 8.190 nan 0.000 0.424 304 P HA 0.290 nan 4.420 nan 0.000 0.279 304 P C 0.254 177.526 177.300 -0.046 0.000 1.252 304 P CA -0.307 62.759 63.100 -0.057 0.000 0.811 304 P CB 1.912 33.583 31.700 -0.049 0.000 1.035 305 c N 0.433 119.003 118.600 -0.051 0.000 2.594 305 c HA 0.159 4.730 4.570 0.001 0.000 0.265 305 c C 1.335 175.405 174.090 -0.034 0.000 1.351 305 c CA 0.707 57.012 56.329 -0.041 0.000 1.744 305 c CB -1.089 41.393 42.510 -0.046 0.000 1.890 305 c HN 0.785 nan 8.230 nan 0.000 0.551 306 S N 0.000 115.679 115.700 -0.035 0.000 2.498 306 S HA 0.000 4.471 4.470 0.001 0.000 0.327 306 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 306 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517