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 1ez4_1_B DATA FIRST_RESID 16 DATA SEQUENCE SMPNHQKVVL VGDGAVGSSY AFAMAQQGIA EEFVIVDVVK DRTKGDALDL DATA SEQUENCE EDAQAFTAXP KKIYSGEYSD CKDADLVVIT AGAPQKPGES RLDLVNKNLN DATA SEQUENCE ILSSIVKPVV DSGFDGIFLV AANPVDILTY ATWKFSGFPK ERVIGSGTSL DATA SEQUENCE DSSRLRVALG KQFNVDPRSV DAYIMGEHGD SEFAAYSTAT IGTRPVRDVA DATA SEQUENCE KEQGXVSDDD LAKLEDGVRN KAYDIINLKG ATFYGIGTAL MRISKAILRD DATA SEQUENCE ENAVLPVGAY MDGQYGLNDI YIGTPAIIGG TGLKQIIESP LSADELKKMQ DATA SEQUENCE DSAATLKKVL NDGLAELENK 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.658 174.600 0.096 0.000 1.055 16 S CA 0.000 58.285 58.200 0.142 0.000 1.107 16 S CB 0.000 63.350 63.200 0.250 0.000 0.593 17 M N 0.589 120.244 119.600 0.093 0.000 2.716 17 M HA 0.750 5.228 4.480 -0.004 0.000 0.278 17 M C -3.083 173.245 176.300 0.047 0.000 1.281 17 M CA -1.954 53.352 55.300 0.011 0.000 0.814 17 M CB 0.784 33.326 32.600 -0.097 0.000 1.719 17 M HN -0.022 nan 8.290 nan 0.000 0.457 18 P HA 0.209 nan 4.420 nan 0.000 0.267 18 P C -0.875 176.476 177.300 0.084 0.000 1.209 18 P CA 0.411 63.539 63.100 0.047 0.000 0.763 18 P CB 0.131 31.846 31.700 0.025 0.000 0.816 19 N N 0.329 119.080 118.700 0.085 0.000 2.725 19 N HA -0.258 4.479 4.740 -0.004 0.000 0.249 19 N C -0.484 175.110 175.510 0.140 0.000 1.103 19 N CA 1.026 54.129 53.050 0.089 0.000 0.707 19 N CB -2.109 36.418 38.487 0.067 0.000 1.043 19 N HN 0.715 nan 8.380 nan 0.000 0.553 20 H N 0.134 119.224 119.070 0.033 0.000 3.092 20 H HA 0.314 4.868 4.556 -0.004 0.000 0.308 20 H C -0.505 174.853 175.328 0.049 0.000 1.047 20 H CA -0.343 55.731 56.048 0.042 0.000 1.466 20 H CB 0.660 30.448 29.762 0.043 0.000 1.597 20 H HN 0.058 nan 8.280 nan 0.000 0.512 21 Q N 3.249 122.983 119.800 -0.109 0.000 2.259 21 Q HA 0.231 4.569 4.340 -0.004 0.000 0.249 21 Q C -0.609 175.318 176.000 -0.121 0.000 0.914 21 Q CA -0.450 55.317 55.803 -0.060 0.000 0.904 21 Q CB 1.701 30.428 28.738 -0.018 0.000 1.213 21 Q HN 0.464 nan 8.270 nan 0.000 0.428 22 K N 2.052 122.449 120.400 -0.006 0.000 2.450 22 K HA 0.419 4.736 4.320 -0.004 0.000 0.257 22 K C -1.601 174.998 176.600 -0.002 0.000 0.953 22 K CA -0.458 55.835 56.287 0.010 0.000 0.844 22 K CB 1.241 33.792 32.500 0.085 0.000 1.103 22 K HN 0.363 nan 8.250 nan 0.000 0.429 23 V N 4.511 124.384 119.914 -0.069 0.000 2.435 23 V HA 0.343 4.461 4.120 -0.004 0.000 0.290 23 V C -0.429 175.425 176.094 -0.400 0.000 1.030 23 V CA -0.904 61.299 62.300 -0.161 0.000 0.881 23 V CB 1.713 33.469 31.823 -0.112 0.000 0.983 23 V HN 0.484 nan 8.190 nan 0.000 0.445 24 V N 6.064 125.776 119.914 -0.337 0.000 2.347 24 V HA 0.360 4.478 4.120 -0.004 0.000 0.280 24 V C -0.213 175.672 176.094 -0.349 0.000 1.021 24 V CA -0.562 61.503 62.300 -0.392 0.000 0.847 24 V CB 1.509 33.162 31.823 -0.285 0.000 0.990 24 V HN 0.674 nan 8.190 nan 0.000 0.444 25 L N 7.538 128.506 121.223 -0.426 0.000 2.278 25 L HA 0.471 4.808 4.340 -0.004 0.000 0.287 25 L C -0.206 176.623 176.870 -0.069 0.000 1.072 25 L CA 0.456 55.201 54.840 -0.158 0.000 0.819 25 L CB 1.175 43.229 42.059 -0.008 0.000 1.176 25 L HN 0.441 nan 8.230 nan 0.000 0.435 26 V N 5.445 125.351 119.914 -0.013 0.000 2.333 26 V HA 0.771 4.888 4.120 -0.004 0.000 0.274 26 V C 0.566 176.685 176.094 0.042 0.000 1.028 26 V CA 0.072 62.393 62.300 0.034 0.000 0.851 26 V CB 0.484 32.373 31.823 0.110 0.000 1.000 26 V HN 1.030 nan 8.190 nan 0.000 0.456 27 G N 3.867 112.689 108.800 0.036 0.000 2.730 27 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.644 27 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.644 27 G C -0.492 174.436 174.900 0.047 0.000 1.168 27 G CA -0.451 44.671 45.100 0.036 0.000 1.240 27 G HN 0.744 nan 8.290 nan 0.000 0.551 28 D N 0.931 121.350 120.400 0.031 0.000 2.690 28 D HA 0.435 5.073 4.640 -0.004 0.000 0.236 28 D C 1.497 177.796 176.300 -0.001 0.000 1.218 28 D CA 0.991 55.012 54.000 0.036 0.000 0.829 28 D CB -0.338 40.478 40.800 0.026 0.000 1.009 28 D HN 0.682 nan 8.370 nan 0.000 0.482 29 G N -0.684 108.110 108.800 -0.011 0.000 2.494 29 G HA2 0.357 4.314 3.960 -0.004 0.000 0.270 29 G HA3 0.357 4.314 3.960 -0.004 0.000 0.270 29 G C 1.199 176.030 174.900 -0.114 0.000 1.423 29 G CA 0.070 45.135 45.100 -0.059 0.000 1.055 29 G HN 0.218 nan 8.290 nan 0.000 0.536 30 A N -1.561 121.119 122.820 -0.234 0.000 1.972 30 A HA 0.022 4.340 4.320 -0.004 0.000 0.219 30 A C 2.503 179.944 177.584 -0.238 0.000 1.169 30 A CA 1.971 53.716 52.037 -0.488 0.000 0.635 30 A CB -0.604 17.807 19.000 -0.981 0.000 0.810 30 A HN 0.416 nan 8.150 nan 0.000 0.446 31 V N -0.263 119.639 119.914 -0.021 0.000 2.244 31 V HA -0.151 3.966 4.120 -0.004 0.000 0.244 31 V C 2.879 179.074 176.094 0.168 0.000 1.042 31 V CA 2.040 64.418 62.300 0.130 0.000 1.006 31 V CB -1.495 30.391 31.823 0.105 0.000 0.641 31 V HN 0.576 nan 8.190 nan 0.000 0.446 32 G N -1.267 107.612 108.800 0.132 0.000 2.440 32 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.218 32 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.218 32 G C 1.957 177.026 174.900 0.282 0.000 1.154 32 G CA 1.413 46.648 45.100 0.224 0.000 0.767 32 G HN 0.473 nan 8.290 nan 0.000 0.552 33 S N 0.571 116.355 115.700 0.139 0.000 2.371 33 S HA -0.122 4.345 4.470 -0.004 0.000 0.224 33 S C 2.741 177.427 174.600 0.142 0.000 1.029 33 S CA 1.819 60.075 58.200 0.093 0.000 0.978 33 S CB -0.386 62.801 63.200 -0.021 0.000 0.833 33 S HN 0.578 nan 8.310 nan 0.000 0.466 34 S N -0.037 115.787 115.700 0.208 0.000 2.436 34 S HA -0.094 4.373 4.470 -0.004 0.000 0.228 34 S C 1.768 176.584 174.600 0.361 0.000 1.014 34 S CA 0.856 59.275 58.200 0.364 0.000 0.950 34 S CB -0.902 62.627 63.200 0.548 0.000 0.784 34 S HN 0.676 nan 8.310 nan 0.000 0.504 35 Y N 3.046 123.465 120.300 0.199 0.000 2.114 35 Y HA -0.103 4.444 4.550 -0.004 0.000 0.282 35 Y C 2.570 178.520 175.900 0.084 0.000 1.165 35 Y CA 1.161 59.357 58.100 0.161 0.000 1.148 35 Y CB -1.135 37.434 38.460 0.181 0.000 0.972 35 Y HN 0.329 nan 8.280 nan 0.000 0.504 36 A N -0.198 122.535 122.820 -0.145 0.000 1.933 36 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 36 A C 2.199 179.546 177.584 -0.396 0.000 1.175 36 A CA 1.573 53.216 52.037 -0.657 0.000 0.628 36 A CB -1.506 17.186 19.000 -0.515 0.000 0.814 36 A HN 0.600 nan 8.150 nan 0.000 0.444 37 F N 0.980 120.782 119.950 -0.245 0.000 2.146 37 F HA -0.015 4.509 4.527 -0.005 0.000 0.298 37 F C 2.547 178.261 175.800 -0.144 0.000 1.096 37 F CA 0.707 58.614 58.000 -0.157 0.000 1.275 37 F CB -0.712 38.270 39.000 -0.030 0.000 1.008 37 F HN 0.251 nan 8.300 nan 0.000 0.480 38 A N 0.384 123.152 122.820 -0.086 0.000 1.908 38 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 38 A C 2.237 179.683 177.584 -0.229 0.000 1.181 38 A CA 1.983 53.925 52.037 -0.158 0.000 0.627 38 A CB -0.705 18.299 19.000 0.007 0.000 0.818 38 A HN 0.374 nan 8.150 nan 0.000 0.445 39 M N -0.564 118.845 119.600 -0.318 0.000 2.213 39 M HA -0.104 4.374 4.480 -0.004 0.000 0.263 39 M C 2.462 178.594 176.300 -0.280 0.000 1.062 39 M CA 1.519 56.625 55.300 -0.322 0.000 1.105 39 M CB -1.382 30.915 32.600 -0.506 0.000 1.385 39 M HN 0.513 nan 8.290 nan 0.000 0.417 40 A N -0.154 122.472 122.820 -0.323 0.000 1.897 40 A HA -0.135 4.182 4.320 -0.004 0.000 0.215 40 A C 2.094 179.530 177.584 -0.247 0.000 1.181 40 A CA 1.025 52.914 52.037 -0.247 0.000 0.620 40 A CB -0.465 18.419 19.000 -0.193 0.000 0.821 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 Q N -0.277 119.304 119.800 -0.365 0.000 2.170 41 Q HA -0.152 4.185 4.340 -0.004 0.000 0.203 41 Q C 1.725 177.614 176.000 -0.185 0.000 0.976 41 Q CA 1.230 56.842 55.803 -0.319 0.000 0.858 41 Q CB -0.289 28.198 28.738 -0.418 0.000 0.907 41 Q HN 0.677 nan 8.270 nan 0.000 0.433 42 Q N -0.980 118.724 119.800 -0.161 0.000 2.392 42 Q HA 0.121 4.458 4.340 -0.004 0.000 0.203 42 Q C 0.714 176.670 176.000 -0.073 0.000 0.917 42 Q CA 0.665 56.409 55.803 -0.099 0.000 0.939 42 Q CB 0.568 29.258 28.738 -0.081 0.000 1.063 42 Q HN 0.518 nan 8.270 nan 0.000 0.516 43 G N 2.042 110.792 108.800 -0.083 0.000 2.249 43 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.273 43 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.273 43 G C 0.013 174.890 174.900 -0.039 0.000 1.036 43 G CA 0.152 45.219 45.100 -0.055 0.000 0.824 43 G HN 0.320 nan 8.290 nan 0.000 0.504 44 I N 0.593 121.137 120.570 -0.044 0.000 2.336 44 I HA 0.579 4.746 4.170 -0.004 0.000 0.292 44 I C 0.887 177.005 176.117 0.001 0.000 0.991 44 I CA 0.079 61.371 61.300 -0.012 0.000 1.227 44 I CB 1.467 39.468 38.000 0.002 0.000 1.366 44 I HN 1.269 nan 8.210 nan 0.000 0.466 45 A N 4.944 127.769 122.820 0.009 0.000 2.436 45 A HA -0.143 4.174 4.320 -0.004 0.000 0.686 45 A C 0.364 177.927 177.584 -0.036 0.000 0.139 45 A CA 0.054 52.091 52.037 0.000 0.000 0.026 45 A CB -0.551 18.488 19.000 0.065 0.000 3.974 45 A HN 0.818 nan 8.150 nan 0.000 0.548 46 E N 0.253 120.373 120.200 -0.133 0.000 2.431 46 E HA 0.270 4.618 4.350 -0.004 0.000 0.200 46 E C 0.543 177.054 176.600 -0.149 0.000 0.995 46 E CA 1.090 57.380 56.400 -0.183 0.000 0.915 46 E CB 0.632 30.127 29.700 -0.343 0.000 0.930 46 E HN 0.687 nan 8.360 nan 0.000 0.496 47 E N -0.064 120.063 120.200 -0.122 0.000 2.278 47 E HA 0.323 4.671 4.350 -0.004 0.000 0.272 47 E C -1.579 175.079 176.600 0.097 0.000 0.890 47 E CA -0.622 55.815 56.400 0.063 0.000 0.770 47 E CB 0.941 30.724 29.700 0.139 0.000 1.212 47 E HN -0.057 nan 8.360 nan 0.000 0.415 48 F N 5.406 125.317 119.950 -0.065 0.000 2.500 48 F HA 0.377 4.901 4.527 -0.005 0.000 0.349 48 F C -1.370 174.274 175.800 -0.261 0.000 1.127 48 F CA -0.591 57.337 58.000 -0.119 0.000 0.998 48 F CB 1.123 40.067 39.000 -0.093 0.000 1.237 48 F HN 0.209 nan 8.300 nan 0.000 0.439 49 V N 7.192 126.780 119.914 -0.543 0.000 2.407 49 V HA 0.342 4.459 4.120 -0.004 0.000 0.278 49 V C 0.259 176.104 176.094 -0.415 0.000 1.037 49 V CA -0.585 61.343 62.300 -0.621 0.000 0.900 49 V CB 1.374 32.855 31.823 -0.571 0.000 0.983 49 V HN 0.517 nan 8.190 nan 0.000 0.459 50 I N 5.381 125.819 120.570 -0.220 0.000 2.328 50 I HA 0.421 4.589 4.170 -0.004 0.000 0.287 50 I C -0.552 175.503 176.117 -0.103 0.000 1.012 50 I CA -0.537 60.718 61.300 -0.075 0.000 1.195 50 I CB 1.532 39.568 38.000 0.060 0.000 1.350 50 I HN 0.273 nan 8.210 nan 0.000 0.464 51 V N 5.510 125.356 119.914 -0.115 0.000 2.417 51 V HA 0.553 4.671 4.120 -0.004 0.000 0.291 51 V C -0.459 175.570 176.094 -0.108 0.000 1.024 51 V CA -0.333 61.875 62.300 -0.154 0.000 0.861 51 V CB 1.923 33.611 31.823 -0.226 0.000 0.985 51 V HN 0.688 nan 8.190 nan 0.000 0.436 52 D N 2.436 122.765 120.400 -0.119 0.000 2.663 52 D HA 0.227 4.864 4.640 -0.004 0.000 0.233 52 D C 0.494 176.744 176.300 -0.084 0.000 1.240 52 D CA -0.502 53.455 54.000 -0.072 0.000 0.774 52 D CB 2.987 43.768 40.800 -0.031 0.000 1.443 52 D HN 0.154 nan 8.370 nan 0.000 0.441 53 V N 1.376 121.261 119.914 -0.048 0.000 2.380 53 V HA -0.164 3.954 4.120 -0.004 0.000 0.251 53 V C 1.283 177.359 176.094 -0.029 0.000 1.063 53 V CA 1.867 64.147 62.300 -0.032 0.000 1.055 53 V CB -0.084 31.740 31.823 0.002 0.000 0.657 53 V HN 0.518 nan 8.190 nan 0.000 0.455 54 V N -0.282 119.617 119.914 -0.024 0.000 2.149 54 V HA 0.229 4.347 4.120 -0.004 0.000 0.245 54 V C 1.463 177.542 176.094 -0.026 0.000 1.349 54 V CA -0.024 62.263 62.300 -0.022 0.000 1.289 54 V CB 0.032 31.844 31.823 -0.018 0.000 1.401 54 V HN 0.365 nan 8.190 nan 0.000 0.501 55 K N 3.002 123.384 120.400 -0.030 0.000 2.074 55 K HA -0.199 4.118 4.320 -0.004 0.000 0.209 55 K C 1.382 177.973 176.600 -0.015 0.000 1.048 55 K CA 2.245 58.515 56.287 -0.028 0.000 0.926 55 K CB -0.275 32.208 32.500 -0.029 0.000 0.713 55 K HN 0.641 nan 8.250 nan 0.000 0.444 56 D N -0.407 119.985 120.400 -0.012 0.000 2.178 56 D HA -0.127 4.510 4.640 -0.004 0.000 0.201 56 D C 1.894 178.190 176.300 -0.008 0.000 0.980 56 D CA 0.819 54.815 54.000 -0.008 0.000 0.842 56 D CB -0.114 40.681 40.800 -0.009 0.000 0.948 56 D HN 0.290 nan 8.370 nan 0.000 0.472 57 R N 0.242 120.734 120.500 -0.013 0.000 2.081 57 R HA -0.133 4.205 4.340 -0.004 0.000 0.235 57 R C 2.068 178.363 176.300 -0.008 0.000 1.131 57 R CA 1.949 58.039 56.100 -0.015 0.000 0.960 57 R CB -0.250 30.038 30.300 -0.020 0.000 0.856 57 R HN 0.296 nan 8.270 nan 0.000 0.436 58 T N -1.535 113.016 114.554 -0.005 0.000 2.904 58 T HA -0.019 4.328 4.350 -0.004 0.000 0.267 58 T C 1.624 176.337 174.700 0.020 0.000 1.059 58 T CA 0.946 63.050 62.100 0.006 0.000 1.137 58 T CB -0.041 68.823 68.868 -0.008 0.000 0.879 58 T HN 0.276 nan 8.240 nan 0.000 0.467 59 K N 0.931 121.341 120.400 0.018 0.000 2.103 59 K HA 0.102 4.420 4.320 -0.004 0.000 0.204 59 K C 2.693 179.306 176.600 0.021 0.000 1.052 59 K CA 1.081 57.386 56.287 0.029 0.000 0.945 59 K CB -0.506 32.007 32.500 0.022 0.000 0.722 59 K HN 0.492 nan 8.250 nan 0.000 0.443 60 G N 1.225 110.029 108.800 0.007 0.000 2.403 60 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.216 60 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.216 60 G C 1.150 176.048 174.900 -0.004 0.000 1.154 60 G CA 0.727 45.826 45.100 -0.001 0.000 0.784 60 G HN 0.190 nan 8.290 nan 0.000 0.538 61 D N 0.624 121.023 120.400 -0.002 0.000 2.149 61 D HA 0.095 4.732 4.640 -0.004 0.000 0.201 61 D C 2.749 179.056 176.300 0.011 0.000 0.972 61 D CA 1.027 55.023 54.000 -0.007 0.000 0.835 61 D CB -0.237 40.562 40.800 -0.002 0.000 0.966 61 D HN 0.201 nan 8.370 nan 0.000 0.476 62 A N 0.166 123.009 122.820 0.038 0.000 1.940 62 A HA -0.119 4.198 4.320 -0.004 0.000 0.219 62 A C 2.347 179.960 177.584 0.048 0.000 1.176 62 A CA 0.995 53.069 52.037 0.061 0.000 0.631 62 A CB -0.717 18.341 19.000 0.097 0.000 0.814 62 A HN 0.333 nan 8.150 nan 0.000 0.446 63 L N -0.985 120.258 121.223 0.033 0.000 2.109 63 L HA -0.130 4.207 4.340 -0.004 0.000 0.207 63 L C 2.328 179.204 176.870 0.010 0.000 1.086 63 L CA 1.465 56.318 54.840 0.023 0.000 0.760 63 L CB -0.456 41.612 42.059 0.016 0.000 0.910 63 L HN 0.342 nan 8.230 nan 0.000 0.437 64 D N 0.248 120.646 120.400 -0.004 0.000 2.103 64 D HA -0.121 4.516 4.640 -0.004 0.000 0.199 64 D C 2.332 178.623 176.300 -0.014 0.000 0.978 64 D CA 1.086 55.073 54.000 -0.022 0.000 0.829 64 D CB 0.076 40.846 40.800 -0.049 0.000 0.981 64 D HN 0.127 nan 8.370 nan 0.000 0.464 65 L N 0.673 121.891 121.223 -0.009 0.000 2.017 65 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 65 L C 2.434 179.329 176.870 0.042 0.000 1.073 65 L CA 1.638 56.491 54.840 0.022 0.000 0.745 65 L CB -0.664 41.391 42.059 -0.007 0.000 0.894 65 L HN 0.244 nan 8.230 nan 0.000 0.432 66 E N -0.430 119.787 120.200 0.029 0.000 2.265 66 E HA -0.250 4.097 4.350 -0.004 0.000 0.196 66 E C 1.089 177.699 176.600 0.017 0.000 0.996 66 E CA 1.355 57.771 56.400 0.027 0.000 0.832 66 E CB -0.259 29.463 29.700 0.038 0.000 0.756 66 E HN 0.444 nan 8.360 nan 0.000 0.491 67 D N 1.219 121.631 120.400 0.020 0.000 2.310 67 D HA -0.048 4.589 4.640 -0.004 0.000 0.212 67 D C 1.758 178.076 176.300 0.030 0.000 0.965 67 D CA 1.135 55.141 54.000 0.010 0.000 0.879 67 D CB -0.036 40.774 40.800 0.018 0.000 0.921 67 D HN 0.408 nan 8.370 nan 0.000 0.510 68 A N 0.511 123.381 122.820 0.083 0.000 2.121 68 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 68 A C 2.034 179.641 177.584 0.037 0.000 1.154 68 A CA 0.801 52.912 52.037 0.124 0.000 0.679 68 A CB -0.360 18.755 19.000 0.191 0.000 0.795 68 A HN 0.196 nan 8.150 nan 0.000 0.458 69 Q N -0.519 119.273 119.800 -0.012 0.000 2.170 69 Q HA -0.123 4.214 4.340 -0.004 0.000 0.203 69 Q C 2.322 178.257 176.000 -0.107 0.000 0.976 69 Q CA 1.255 57.032 55.803 -0.044 0.000 0.858 69 Q CB -0.388 28.327 28.738 -0.039 0.000 0.907 69 Q HN 0.702 nan 8.270 nan 0.000 0.433 70 A N -0.007 122.674 122.820 -0.232 0.000 2.019 70 A HA -0.133 4.185 4.320 -0.004 0.000 0.219 70 A C 1.059 178.317 177.584 -0.543 0.000 1.164 70 A CA 1.153 52.910 52.037 -0.466 0.000 0.644 70 A CB -0.145 18.387 19.000 -0.781 0.000 0.805 70 A HN 0.328 nan 8.150 nan 0.000 0.449 71 F N -1.059 118.892 119.950 0.001 0.000 2.683 71 F HA 0.183 4.707 4.527 -0.005 0.000 0.306 71 F C 1.658 177.444 175.800 -0.023 0.000 1.102 71 F CA 0.342 58.338 58.000 -0.007 0.000 1.244 71 F CB -0.088 38.912 39.000 -0.001 0.000 1.029 71 F HN 0.317 nan 8.300 nan 0.000 0.545 72 T N -2.437 112.178 114.554 0.101 0.000 2.977 72 T HA 0.830 5.177 4.350 -0.004 0.000 0.152 72 T C 0.412 175.117 174.700 0.008 0.000 0.867 72 T CA 0.441 62.562 62.100 0.036 0.000 0.917 72 T CB 0.317 69.171 68.868 -0.022 0.000 2.051 72 T HN -0.037 nan 8.240 nan 0.000 0.350 76 K N 0.979 121.394 120.400 0.024 0.000 2.550 76 K HA 0.317 4.634 4.320 -0.004 0.000 0.252 76 K C -0.917 175.736 176.600 0.087 0.000 0.943 76 K CA -0.734 55.578 56.287 0.041 0.000 0.806 76 K CB 2.532 35.035 32.500 0.006 0.000 1.289 76 K HN 0.486 nan 8.250 nan 0.000 0.435 77 K N 5.881 126.367 120.400 0.144 0.000 2.220 77 K HA 0.239 4.557 4.320 -0.004 0.000 0.283 77 K C -0.768 176.001 176.600 0.283 0.000 1.098 77 K CA -0.160 56.258 56.287 0.218 0.000 0.928 77 K CB 0.042 32.714 32.500 0.285 0.000 1.214 77 K HN 0.449 nan 8.250 nan 0.000 0.442 78 I N 6.195 126.909 120.570 0.241 0.000 2.339 78 I HA 0.309 4.476 4.170 -0.004 0.000 0.290 78 I C -0.658 175.640 176.117 0.301 0.000 0.994 78 I CA -1.059 60.376 61.300 0.225 0.000 1.191 78 I CB 0.652 38.727 38.000 0.125 0.000 1.343 78 I HN 0.524 nan 8.210 nan 0.000 0.458 79 Y N 2.911 123.279 120.300 0.113 0.000 2.638 79 Y HA 0.546 5.093 4.550 -0.004 0.000 0.335 79 Y C -0.484 175.452 175.900 0.060 0.000 1.155 79 Y CA -1.506 56.636 58.100 0.070 0.000 1.046 79 Y CB 0.966 39.455 38.460 0.048 0.000 1.303 79 Y HN 0.396 nan 8.280 nan 0.000 0.460 80 S N 0.726 116.539 115.700 0.189 0.000 2.528 80 S HA 0.713 5.181 4.470 -0.004 0.000 0.277 80 S C 0.008 174.675 174.600 0.111 0.000 1.297 80 S CA 0.590 58.838 58.200 0.079 0.000 1.052 80 S CB -0.262 62.981 63.200 0.072 0.000 0.917 80 S HN 1.338 nan 8.310 nan 0.000 0.492 81 G N 3.281 112.070 108.800 -0.019 0.000 3.135 81 G HA2 0.673 4.630 3.960 -0.004 0.000 0.278 81 G HA3 0.673 4.630 3.960 -0.004 0.000 0.278 81 G C -1.459 173.389 174.900 -0.086 0.000 1.302 81 G CA -0.577 44.530 45.100 0.011 0.000 0.880 81 G HN 0.601 nan 8.290 nan 0.000 0.574 82 E N -1.466 118.681 120.200 -0.089 0.000 2.423 82 E HA 0.351 4.699 4.350 -0.004 0.000 0.269 82 E C 0.288 176.791 176.600 -0.162 0.000 0.948 82 E CA -0.905 55.381 56.400 -0.191 0.000 0.802 82 E CB 0.989 30.631 29.700 -0.096 0.000 1.339 82 E HN 0.359 nan 8.360 nan 0.000 0.445 83 Y N 0.805 121.095 120.300 -0.016 0.000 2.315 83 Y HA -0.203 4.344 4.550 -0.004 0.000 0.288 83 Y C 2.359 178.252 175.900 -0.011 0.000 1.154 83 Y CA 1.595 59.678 58.100 -0.028 0.000 1.229 83 Y CB -0.730 37.720 38.460 -0.016 0.000 0.980 83 Y HN 0.415 nan 8.280 nan 0.000 0.540 84 S N -0.893 114.894 115.700 0.145 0.000 2.447 84 S HA -0.159 4.308 4.470 -0.004 0.000 0.233 84 S C 1.398 176.053 174.600 0.092 0.000 1.006 84 S CA 1.246 59.512 58.200 0.110 0.000 0.957 84 S CB -0.326 62.925 63.200 0.085 0.000 0.773 84 S HN 0.393 nan 8.310 nan 0.000 0.507 85 D N 0.929 121.373 120.400 0.072 0.000 2.378 85 D HA 0.035 4.672 4.640 -0.004 0.000 0.222 85 D C 1.237 177.566 176.300 0.047 0.000 0.980 85 D CA 0.473 54.516 54.000 0.072 0.000 0.907 85 D CB -0.421 40.415 40.800 0.060 0.000 0.899 85 D HN 0.480 nan 8.370 nan 0.000 0.527 86 C N 0.628 119.947 119.300 0.032 0.000 2.500 86 C HA 0.008 4.465 4.460 -0.004 0.000 0.273 86 C C 2.436 177.522 174.990 0.159 0.000 1.428 86 C CA -0.521 58.491 59.018 -0.011 0.000 1.766 86 C CB -0.676 26.967 27.740 -0.162 0.000 1.817 86 C HN 0.353 nan 8.230 nan 0.000 0.543 87 K N 1.784 122.277 120.400 0.154 0.000 2.052 87 K HA -0.237 4.080 4.320 -0.004 0.000 0.215 87 K C 0.918 177.626 176.600 0.181 0.000 1.053 87 K CA 2.394 58.784 56.287 0.171 0.000 0.934 87 K CB -0.107 32.464 32.500 0.117 0.000 0.717 87 K HN 0.627 nan 8.250 nan 0.000 0.450 88 D N -1.307 119.189 120.400 0.159 0.000 2.593 88 D HA 0.179 4.817 4.640 -0.004 0.000 0.241 88 D C -0.420 175.978 176.300 0.163 0.000 1.257 88 D CA -0.327 53.755 54.000 0.137 0.000 0.828 88 D CB 0.238 41.098 40.800 0.100 0.000 1.049 88 D HN 0.229 nan 8.370 nan 0.000 0.490 89 A N 0.291 123.256 122.820 0.242 0.000 2.351 89 A HA 0.284 4.602 4.320 -0.004 0.000 0.257 89 A C 0.792 178.555 177.584 0.298 0.000 1.087 89 A CA -0.315 51.859 52.037 0.229 0.000 0.798 89 A CB 0.667 19.756 19.000 0.149 0.000 1.033 89 A HN 0.051 nan 8.150 nan 0.000 0.488 90 D N -0.441 120.078 120.400 0.198 0.000 2.277 90 D HA 0.122 4.760 4.640 -0.004 0.000 0.209 90 D C -0.226 176.203 176.300 0.215 0.000 0.970 90 D CA 0.920 55.007 54.000 0.146 0.000 0.874 90 D CB 0.275 41.124 40.800 0.083 0.000 0.982 90 D HN 0.300 nan 8.370 nan 0.000 0.504 91 L N 0.851 122.205 121.223 0.218 0.000 2.436 91 L HA 0.367 4.705 4.340 -0.004 0.000 0.268 91 L C -1.495 175.388 176.870 0.021 0.000 0.974 91 L CA -0.708 54.240 54.840 0.180 0.000 0.826 91 L CB 2.493 44.630 42.059 0.129 0.000 1.291 91 L HN -0.360 nan 8.230 nan 0.000 0.406 92 V N 5.561 125.415 119.914 -0.100 0.000 2.409 92 V HA 0.520 4.637 4.120 -0.004 0.000 0.291 92 V C -0.584 175.483 176.094 -0.044 0.000 1.020 92 V CA -0.624 61.512 62.300 -0.274 0.000 0.848 92 V CB 1.919 33.303 31.823 -0.733 0.000 0.990 92 V HN 0.513 nan 8.190 nan 0.000 0.430 93 V N 6.908 126.798 119.914 -0.040 0.000 2.347 93 V HA 0.453 4.570 4.120 -0.004 0.000 0.280 93 V C 0.019 176.102 176.094 -0.019 0.000 1.021 93 V CA -0.356 61.923 62.300 -0.034 0.000 0.847 93 V CB 1.454 33.202 31.823 -0.126 0.000 0.990 93 V HN 0.665 nan 8.190 nan 0.000 0.444 94 I N 5.171 125.746 120.570 0.007 0.000 2.291 94 I HA 0.227 4.395 4.170 -0.004 0.000 0.290 94 I C 1.281 177.387 176.117 -0.019 0.000 1.050 94 I CA 0.037 61.340 61.300 0.006 0.000 1.245 94 I CB 1.405 39.406 38.000 0.002 0.000 1.405 94 I HN 0.780 nan 8.210 nan 0.000 0.478 95 T N 1.541 116.091 114.554 -0.006 0.000 3.010 95 T HA 0.302 4.649 4.350 -0.004 0.000 0.257 95 T C 0.855 175.563 174.700 0.013 0.000 1.020 95 T CA -0.222 61.877 62.100 -0.003 0.000 0.938 95 T CB 0.299 69.173 68.868 0.009 0.000 1.049 95 T HN 0.496 nan 8.240 nan 0.000 0.522 96 A N 0.711 123.544 122.820 0.021 0.000 2.548 96 A HA 0.593 4.911 4.320 -0.004 0.000 0.247 96 A C 0.822 178.418 177.584 0.020 0.000 1.067 96 A CA 0.387 52.439 52.037 0.025 0.000 0.757 96 A CB -0.744 18.281 19.000 0.041 0.000 0.996 96 A HN 1.147 nan 8.150 nan 0.000 0.504 97 G N -0.042 108.769 108.800 0.019 0.000 2.442 97 G HA2 0.675 4.632 3.960 -0.004 0.000 0.296 97 G HA3 0.675 4.632 3.960 -0.004 0.000 0.296 97 G C -0.678 174.233 174.900 0.017 0.000 1.564 97 G CA -0.020 45.091 45.100 0.019 0.000 0.828 97 G HN 1.643 nan 8.290 nan 0.000 0.571 98 A N 1.663 124.494 122.820 0.017 0.000 2.316 98 A HA 0.920 5.237 4.320 -0.004 0.000 0.284 98 A C -1.848 175.746 177.584 0.017 0.000 1.115 98 A CA -1.271 50.775 52.037 0.015 0.000 0.812 98 A CB 0.598 19.606 19.000 0.014 0.000 1.064 98 A HN 0.572 nan 8.150 nan 0.000 0.489 99 P HA 0.155 nan 4.420 nan 0.000 0.276 99 P C -0.906 176.406 177.300 0.020 0.000 1.252 99 P CA -0.469 62.642 63.100 0.019 0.000 0.802 99 P CB 0.641 32.351 31.700 0.017 0.000 1.035 100 Q N 1.402 121.216 119.800 0.023 0.000 2.323 100 Q HA 0.107 4.444 4.340 -0.004 0.000 0.257 100 Q C -0.087 175.925 176.000 0.021 0.000 1.022 100 Q CA -0.257 55.559 55.803 0.022 0.000 0.919 100 Q CB 0.288 29.041 28.738 0.025 0.000 1.220 100 Q HN 0.229 nan 8.270 nan 0.000 0.427 101 K N 4.679 125.089 120.400 0.017 0.000 2.319 101 K HA 0.174 4.492 4.320 -0.004 0.000 0.265 101 K C -2.148 174.463 176.600 0.018 0.000 1.000 101 K CA -1.391 54.905 56.287 0.015 0.000 0.943 101 K CB 0.003 32.510 32.500 0.012 0.000 0.950 101 K HN 0.543 nan 8.250 nan 0.000 0.485 102 P HA -0.172 nan 4.420 nan 0.000 0.261 102 P C 0.734 178.043 177.300 0.015 0.000 1.165 102 P CA 1.021 64.133 63.100 0.019 0.000 0.759 102 P CB 0.293 32.004 31.700 0.018 0.000 0.772 103 G N 1.827 110.636 108.800 0.015 0.000 2.304 103 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.252 103 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.252 103 G C 0.260 175.166 174.900 0.010 0.000 1.014 103 G CA 0.416 45.523 45.100 0.011 0.000 0.619 103 G HN 0.698 nan 8.290 nan 0.000 0.525 104 E N 1.677 121.884 120.200 0.011 0.000 2.384 104 E HA 0.460 4.807 4.350 -0.004 0.000 0.266 104 E C 1.069 177.674 176.600 0.010 0.000 1.012 104 E CA 0.278 56.685 56.400 0.010 0.000 0.901 104 E CB 0.371 30.078 29.700 0.012 0.000 0.967 104 E HN 0.570 nan 8.360 nan 0.000 0.435 105 S N 4.266 119.971 115.700 0.008 0.000 2.617 105 S HA 0.155 4.622 4.470 -0.004 0.000 0.269 105 S C 1.120 175.725 174.600 0.008 0.000 1.292 105 S CA -0.770 57.434 58.200 0.006 0.000 1.010 105 S CB 1.806 65.008 63.200 0.005 0.000 0.944 105 S HN 0.728 nan 8.310 nan 0.000 0.536 106 R N -0.177 120.326 120.500 0.006 0.000 2.096 106 R HA -0.125 4.213 4.340 -0.004 0.000 0.240 106 R C 1.981 178.285 176.300 0.007 0.000 1.139 106 R CA 1.644 57.747 56.100 0.006 0.000 0.952 106 R CB -0.890 29.412 30.300 0.002 0.000 0.854 106 R HN 0.736 nan 8.270 nan 0.000 0.436 107 L N 1.477 122.703 121.223 0.005 0.000 2.191 107 L HA -0.144 4.194 4.340 -0.004 0.000 0.212 107 L C 1.286 178.161 176.870 0.010 0.000 1.103 107 L CA 1.894 56.738 54.840 0.006 0.000 0.769 107 L CB -0.514 41.547 42.059 0.004 0.000 0.908 107 L HN 0.085 nan 8.230 nan 0.000 0.438 108 D N -1.224 119.182 120.400 0.010 0.000 2.234 108 D HA -0.114 4.524 4.640 -0.004 0.000 0.205 108 D C 2.106 178.414 176.300 0.014 0.000 0.962 108 D CA 0.723 54.730 54.000 0.012 0.000 0.855 108 D CB 0.022 40.828 40.800 0.010 0.000 0.951 108 D HN 0.285 nan 8.370 nan 0.000 0.500 109 L N 0.456 121.688 121.223 0.015 0.000 2.012 109 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 109 L C 2.157 179.039 176.870 0.019 0.000 1.073 109 L CA 1.410 56.261 54.840 0.017 0.000 0.748 109 L CB -0.541 41.529 42.059 0.018 0.000 0.891 109 L HN -0.115 nan 8.230 nan 0.000 0.431 110 V N 0.310 120.234 119.914 0.018 0.000 2.255 110 V HA -0.332 3.786 4.120 -0.004 0.000 0.247 110 V C 2.462 178.573 176.094 0.028 0.000 1.051 110 V CA 2.037 64.349 62.300 0.020 0.000 1.018 110 V CB -0.940 30.891 31.823 0.014 0.000 0.641 110 V HN 0.535 nan 8.190 nan 0.000 0.445 111 N N 0.988 119.703 118.700 0.025 0.000 2.036 111 N HA -0.217 4.520 4.740 -0.004 0.000 0.195 111 N C 1.857 177.384 175.510 0.029 0.000 1.037 111 N CA 2.168 55.234 53.050 0.028 0.000 0.855 111 N CB -0.421 38.078 38.487 0.020 0.000 1.033 111 N HN 0.709 nan 8.380 nan 0.000 0.423 112 K N 0.147 120.561 120.400 0.023 0.000 2.097 112 K HA 0.039 4.357 4.320 -0.004 0.000 0.205 112 K C 1.321 177.937 176.600 0.028 0.000 1.050 112 K CA 1.008 57.308 56.287 0.022 0.000 0.938 112 K CB -0.126 32.384 32.500 0.017 0.000 0.718 112 K HN 0.001 nan 8.250 nan 0.000 0.442 113 N N 1.312 120.030 118.700 0.030 0.000 2.270 113 N HA -0.024 4.713 4.740 -0.004 0.000 0.181 113 N C 1.854 177.396 175.510 0.054 0.000 1.016 113 N CA 0.819 53.889 53.050 0.033 0.000 0.870 113 N CB -0.161 38.341 38.487 0.025 0.000 0.979 113 N HN 0.193 nan 8.380 nan 0.000 0.431 114 L N 0.843 122.108 121.223 0.071 0.000 2.083 114 L HA -0.119 4.219 4.340 -0.004 0.000 0.209 114 L C 1.994 178.946 176.870 0.136 0.000 1.083 114 L CA 0.833 55.758 54.840 0.141 0.000 0.752 114 L CB -0.349 41.801 42.059 0.152 0.000 0.899 114 L HN 0.201 nan 8.230 nan 0.000 0.433 115 N N 0.384 119.122 118.700 0.063 0.000 2.084 115 N HA -0.159 4.578 4.740 -0.004 0.000 0.190 115 N C 1.954 177.470 175.510 0.011 0.000 1.030 115 N CA 1.506 54.568 53.050 0.018 0.000 0.849 115 N CB -0.096 38.396 38.487 0.009 0.000 1.012 115 N HN 0.314 nan 8.380 nan 0.000 0.423 116 I N 1.005 121.591 120.570 0.027 0.000 2.163 116 I HA -0.269 3.898 4.170 -0.004 0.000 0.243 116 I C 2.406 178.540 176.117 0.028 0.000 1.085 116 I CA 0.745 62.060 61.300 0.026 0.000 1.347 116 I CB -0.238 37.780 38.000 0.030 0.000 1.044 116 I HN 0.080 nan 8.210 nan 0.000 0.408 117 L N 1.015 122.274 121.223 0.061 0.000 2.042 117 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 117 L C 2.771 179.702 176.870 0.101 0.000 1.076 117 L CA 2.338 57.231 54.840 0.089 0.000 0.749 117 L CB -0.632 41.514 42.059 0.145 0.000 0.893 117 L HN 0.372 nan 8.230 nan 0.000 0.432 118 S N -1.902 113.828 115.700 0.049 0.000 2.447 118 S HA -0.145 4.322 4.470 -0.004 0.000 0.233 118 S C 2.043 176.516 174.600 -0.211 0.000 1.006 118 S CA 0.932 58.971 58.200 -0.269 0.000 0.957 118 S CB -0.969 61.915 63.200 -0.527 0.000 0.773 118 S HN 0.654 nan 8.310 nan 0.000 0.507 119 S N 1.301 116.928 115.700 -0.122 0.000 2.461 119 S HA 0.147 4.614 4.470 -0.004 0.000 0.228 119 S C 1.679 176.163 174.600 -0.194 0.000 1.005 119 S CA 0.460 58.591 58.200 -0.115 0.000 0.942 119 S CB -0.648 62.529 63.200 -0.037 0.000 0.776 119 S HN 0.580 nan 8.310 nan 0.000 0.514 120 I N 0.902 121.357 120.570 -0.192 0.000 2.385 120 I HA -0.021 4.147 4.170 -0.004 0.000 0.244 120 I C 2.416 178.287 176.117 -0.410 0.000 1.089 120 I CA 0.592 61.680 61.300 -0.353 0.000 1.410 120 I CB -0.355 37.584 38.000 -0.101 0.000 1.117 120 I HN 0.147 nan 8.210 nan 0.000 0.429 121 V N 1.384 121.167 119.914 -0.218 0.000 2.287 121 V HA -0.336 3.782 4.120 -0.004 0.000 0.248 121 V C 2.516 178.518 176.094 -0.153 0.000 1.053 121 V CA 2.067 64.258 62.300 -0.181 0.000 1.027 121 V CB -0.791 30.954 31.823 -0.129 0.000 0.646 121 V HN 0.411 nan 8.190 nan 0.000 0.447 122 K N 0.608 120.901 120.400 -0.179 0.000 2.002 122 K HA -0.150 4.167 4.320 -0.004 0.000 0.209 122 K C 0.048 176.573 176.600 -0.125 0.000 1.048 122 K CA 1.889 58.094 56.287 -0.136 0.000 0.930 122 K CB -1.179 31.230 32.500 -0.152 0.000 0.714 122 K HN 0.444 nan 8.250 nan 0.000 0.438 123 P HA -0.130 nan 4.420 nan 0.000 0.217 123 P C 1.609 178.839 177.300 -0.116 0.000 1.150 123 P CA 1.089 64.084 63.100 -0.174 0.000 0.832 123 P CB -0.033 31.502 31.700 -0.275 0.000 0.787 124 V N 0.403 120.193 119.914 -0.206 0.000 2.287 124 V HA -0.199 3.919 4.120 -0.004 0.000 0.248 124 V C 2.868 179.033 176.094 0.117 0.000 1.053 124 V CA 1.822 64.099 62.300 -0.037 0.000 1.027 124 V CB -1.133 30.672 31.823 -0.030 0.000 0.646 124 V HN -0.051 nan 8.190 nan 0.000 0.447 125 V N 0.071 120.075 119.914 0.150 0.000 2.358 125 V HA -0.214 3.903 4.120 -0.004 0.000 0.246 125 V C 2.155 178.357 176.094 0.180 0.000 1.047 125 V CA 2.009 64.454 62.300 0.241 0.000 1.035 125 V CB -0.703 31.229 31.823 0.181 0.000 0.658 125 V HN 0.556 nan 8.190 nan 0.000 0.452 126 D N 0.497 120.955 120.400 0.098 0.000 2.309 126 D HA -0.108 4.530 4.640 -0.004 0.000 0.212 126 D C 2.319 178.676 176.300 0.095 0.000 0.968 126 D CA 1.489 55.537 54.000 0.079 0.000 0.882 126 D CB -0.203 40.621 40.800 0.041 0.000 0.918 126 D HN 0.620 nan 8.370 nan 0.000 0.503 127 S N -0.789 114.983 115.700 0.119 0.000 2.507 127 S HA 0.074 4.542 4.470 -0.004 0.000 0.235 127 S C 1.827 176.510 174.600 0.138 0.000 0.988 127 S CA 0.997 59.273 58.200 0.126 0.000 0.944 127 S CB 0.038 63.321 63.200 0.139 0.000 0.762 127 S HN 0.327 nan 8.310 nan 0.000 0.526 128 G N 0.311 109.208 108.800 0.162 0.000 2.179 128 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.220 128 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.220 128 G C -0.095 174.919 174.900 0.190 0.000 0.990 128 G CA -0.164 45.021 45.100 0.141 0.000 0.646 128 G HN 0.659 nan 8.290 nan 0.000 0.517 129 F N 2.862 122.865 119.950 0.089 0.000 2.623 129 F HA 0.413 4.937 4.527 -0.005 0.000 0.383 129 F C 0.695 176.594 175.800 0.165 0.000 1.077 129 F CA 0.436 58.488 58.000 0.086 0.000 1.268 129 F CB 0.853 39.880 39.000 0.045 0.000 1.053 129 F HN 0.199 nan 8.300 nan 0.000 0.571 130 D N 3.362 123.366 120.400 -0.659 0.000 2.865 130 D HA 0.237 4.875 4.640 -0.004 0.000 0.347 130 D C 0.395 176.137 176.300 -0.930 0.000 1.498 130 D CA -0.112 53.418 54.000 -0.783 0.000 0.787 130 D CB -0.366 40.167 40.800 -0.444 0.000 1.190 130 D HN 0.621 nan 8.370 nan 0.000 0.445 131 G N 0.179 108.057 108.800 -1.536 0.000 2.829 131 G HA2 0.593 4.550 3.960 -0.004 0.000 0.173 131 G HA3 0.593 4.550 3.960 -0.004 0.000 0.173 131 G C -0.201 174.478 174.900 -0.368 0.000 1.476 131 G CA -0.723 43.952 45.100 -0.707 0.000 1.072 131 G HN 0.192 nan 8.290 nan 0.000 0.577 132 I N -0.123 120.472 120.570 0.041 0.000 2.460 132 I HA 0.344 4.512 4.170 -0.004 0.000 0.298 132 I C -1.064 175.213 176.117 0.266 0.000 0.989 132 I CA -0.450 60.965 61.300 0.191 0.000 1.173 132 I CB 2.037 40.126 38.000 0.148 0.000 1.338 132 I HN 0.090 nan 8.210 nan 0.000 0.456 133 F N 5.970 126.139 119.950 0.365 0.000 2.404 133 F HA 0.399 4.924 4.527 -0.003 0.000 0.345 133 F C -0.147 175.714 175.800 0.101 0.000 1.110 133 F CA -0.502 57.615 58.000 0.194 0.000 1.130 133 F CB 1.221 40.270 39.000 0.082 0.000 1.129 133 F HN 0.169 nan 8.300 nan 0.000 0.500 134 L N 5.322 126.686 121.223 0.236 0.000 2.298 134 L HA 0.662 4.999 4.340 -0.004 0.000 0.284 134 L C -1.164 175.736 176.870 0.050 0.000 1.013 134 L CA -0.638 54.270 54.840 0.113 0.000 0.824 134 L CB 1.261 43.351 42.059 0.053 0.000 1.221 134 L HN 0.315 nan 8.230 nan 0.000 0.418 135 V N 5.517 125.433 119.914 0.004 0.000 2.417 135 V HA 0.723 4.840 4.120 -0.004 0.000 0.291 135 V C 0.663 176.719 176.094 -0.064 0.000 1.024 135 V CA 0.226 62.497 62.300 -0.048 0.000 0.861 135 V CB 1.042 32.801 31.823 -0.107 0.000 0.985 135 V HN 0.931 nan 8.190 nan 0.000 0.436 136 A N 3.603 126.384 122.820 -0.064 0.000 2.498 136 A HA 0.698 5.016 4.320 -0.004 0.000 0.238 136 A C 1.164 178.728 177.584 -0.032 0.000 1.225 136 A CA 0.514 52.515 52.037 -0.059 0.000 0.978 136 A CB 0.192 19.151 19.000 -0.069 0.000 1.142 136 A HN 1.055 nan 8.150 nan 0.000 0.552 137 A N 0.900 123.703 122.820 -0.029 0.000 2.546 137 A HA 0.335 4.652 4.320 -0.004 0.000 0.243 137 A C 0.087 177.672 177.584 0.002 0.000 1.063 137 A CA 0.091 52.123 52.037 -0.009 0.000 0.757 137 A CB -0.486 18.505 19.000 -0.014 0.000 0.991 137 A HN 0.631 nan 8.150 nan 0.000 0.503 138 N N 2.424 121.140 118.700 0.026 0.000 2.513 138 N HA 0.397 5.134 4.740 -0.004 0.000 0.274 138 N C -2.541 172.986 175.510 0.030 0.000 1.189 138 N CA -1.064 52.011 53.050 0.042 0.000 0.975 138 N CB 0.829 39.357 38.487 0.069 0.000 1.157 138 N HN 0.509 nan 8.380 nan 0.000 0.465 139 P HA -0.028 nan 4.420 nan 0.000 0.276 139 P C 0.581 177.897 177.300 0.027 0.000 1.253 139 P CA 0.029 63.158 63.100 0.048 0.000 0.766 139 P CB 1.397 33.121 31.700 0.039 0.000 0.845 140 V N 3.637 123.572 119.914 0.035 0.000 2.427 140 V HA -0.192 3.925 4.120 -0.004 0.000 0.248 140 V C 1.629 177.700 176.094 -0.038 0.000 1.051 140 V CA 2.104 64.387 62.300 -0.027 0.000 1.048 140 V CB -0.744 31.028 31.823 -0.085 0.000 0.666 140 V HN 0.414 nan 8.190 nan 0.000 0.456 141 D N -0.016 120.381 120.400 -0.005 0.000 2.144 141 D HA -0.125 4.512 4.640 -0.004 0.000 0.199 141 D C 2.046 178.366 176.300 0.033 0.000 0.984 141 D CA 1.779 55.794 54.000 0.025 0.000 0.834 141 D CB -0.153 40.671 40.800 0.041 0.000 0.955 141 D HN 0.496 nan 8.370 nan 0.000 0.465 142 I N 0.637 121.213 120.570 0.010 0.000 2.179 142 I HA -0.218 3.950 4.170 -0.004 0.000 0.242 142 I C 2.371 178.475 176.117 -0.022 0.000 1.088 142 I CA 0.763 62.064 61.300 0.001 0.000 1.357 142 I CB -0.114 37.880 38.000 -0.011 0.000 1.051 142 I HN -0.042 nan 8.210 nan 0.000 0.409 143 L N -0.156 121.033 121.223 -0.056 0.000 2.291 143 L HA -0.133 4.204 4.340 -0.004 0.000 0.214 143 L C 2.488 179.236 176.870 -0.202 0.000 1.120 143 L CA 1.070 55.840 54.840 -0.117 0.000 0.799 143 L CB -0.858 41.152 42.059 -0.082 0.000 0.925 143 L HN 0.284 nan 8.230 nan 0.000 0.446 144 T N -1.202 113.225 114.554 -0.211 0.000 2.812 144 T HA -0.224 4.124 4.350 -0.004 0.000 0.264 144 T C 1.717 176.085 174.700 -0.554 0.000 1.042 144 T CA 1.177 63.031 62.100 -0.410 0.000 1.140 144 T CB -0.323 68.258 68.868 -0.477 0.000 0.870 144 T HN 0.279 nan 8.240 nan 0.000 0.445 145 Y N 2.158 122.213 120.300 -0.409 0.000 2.181 145 Y HA -0.048 4.501 4.550 -0.001 0.000 0.288 145 Y C 2.505 178.352 175.900 -0.089 0.000 1.146 145 Y CA 0.931 58.985 58.100 -0.076 0.000 1.164 145 Y CB -0.666 37.881 38.460 0.145 0.000 0.982 145 Y HN 0.179 nan 8.280 nan 0.000 0.515 146 A N -0.968 121.797 122.820 -0.093 0.000 1.930 146 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 146 A C 2.208 179.200 177.584 -0.985 0.000 1.175 146 A CA 2.074 53.746 52.037 -0.608 0.000 0.627 146 A CB -1.243 17.350 19.000 -0.678 0.000 0.815 146 A HN 0.496 nan 8.150 nan 0.000 0.443 147 T N -1.438 112.733 114.554 -0.638 0.000 2.746 147 T HA -0.203 4.144 4.350 -0.004 0.000 0.267 147 T C 1.467 175.876 174.700 -0.484 0.000 1.039 147 T CA 1.521 63.256 62.100 -0.608 0.000 1.142 147 T CB -0.341 68.170 68.868 -0.594 0.000 0.866 147 T HN 0.785 nan 8.240 nan 0.000 0.444 148 W N 2.351 123.354 121.300 -0.496 0.000 2.355 148 W HA -0.055 4.602 4.660 -0.006 0.000 0.309 148 W C 2.278 178.655 176.519 -0.236 0.000 1.206 148 W CA 1.028 58.200 57.345 -0.290 0.000 1.284 148 W CB -0.313 29.029 29.460 -0.196 0.000 1.145 148 W HN 0.052 nan 8.180 nan 0.000 0.502 149 K N -0.629 119.421 120.400 -0.583 0.000 2.032 149 K HA -0.197 4.121 4.320 -0.004 0.000 0.209 149 K C 2.028 178.466 176.600 -0.270 0.000 1.048 149 K CA 1.931 57.857 56.287 -0.602 0.000 0.927 149 K CB -0.712 31.626 32.500 -0.270 0.000 0.712 149 K HN 0.104 nan 8.250 nan 0.000 0.441 150 F N 0.806 120.587 119.950 -0.283 0.000 2.259 150 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 150 F C 2.722 178.367 175.800 -0.257 0.000 1.088 150 F CA 1.156 59.012 58.000 -0.239 0.000 1.358 150 F CB -1.178 37.686 39.000 -0.226 0.000 1.040 150 F HN 0.135 nan 8.300 nan 0.000 0.505 151 S N -0.591 115.013 115.700 -0.160 0.000 2.414 151 S HA 0.194 4.661 4.470 -0.004 0.000 0.227 151 S C 2.016 176.611 174.600 -0.009 0.000 1.022 151 S CA 0.763 58.846 58.200 -0.196 0.000 0.958 151 S CB -0.586 62.306 63.200 -0.514 0.000 0.797 151 S HN 0.561 nan 8.310 nan 0.000 0.493 152 G N 0.455 109.188 108.800 -0.111 0.000 2.162 152 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.260 152 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.260 152 G C -0.088 174.923 174.900 0.185 0.000 0.976 152 G CA 0.193 45.258 45.100 -0.059 0.000 0.655 152 G HN 0.434 nan 8.290 nan 0.000 0.533 153 F N 1.193 121.136 119.950 -0.011 0.000 2.444 153 F HA 0.462 4.987 4.527 -0.004 0.000 0.331 153 F C -1.209 174.716 175.800 0.208 0.000 1.167 153 F CA -2.476 55.602 58.000 0.129 0.000 1.262 153 F CB 0.077 39.242 39.000 0.276 0.000 1.196 153 F HN -0.124 nan 8.300 nan 0.000 0.583 154 P HA 0.022 nan 4.420 nan 0.000 0.267 154 P C 0.223 177.742 177.300 0.365 0.000 1.200 154 P CA 0.151 63.409 63.100 0.263 0.000 0.772 154 P CB 0.478 32.233 31.700 0.092 0.000 0.855 155 K N 2.132 122.655 120.400 0.205 0.000 2.160 155 K HA -0.198 4.119 4.320 -0.004 0.000 0.206 155 K C 1.580 178.242 176.600 0.104 0.000 1.047 155 K CA 1.398 57.661 56.287 -0.041 0.000 0.930 155 K CB -0.157 32.061 32.500 -0.469 0.000 0.720 155 K HN 0.597 nan 8.250 nan 0.000 0.450 156 E N 1.035 121.284 120.200 0.083 0.000 2.358 156 E HA -0.146 4.202 4.350 -0.004 0.000 0.195 156 E C 1.346 178.034 176.600 0.147 0.000 1.010 156 E CA 0.762 57.215 56.400 0.089 0.000 0.856 156 E CB -0.033 29.691 29.700 0.040 0.000 0.795 156 E HN 0.269 nan 8.360 nan 0.000 0.504 157 R N 0.902 121.526 120.500 0.208 0.000 2.334 157 R HA 0.231 4.568 4.340 -0.004 0.000 0.220 157 R C -0.295 176.268 176.300 0.439 0.000 0.917 157 R CA 0.026 56.287 56.100 0.269 0.000 1.073 157 R CB 0.827 31.247 30.300 0.201 0.000 1.056 157 R HN -0.053 nan 8.270 nan 0.000 0.506 158 V N 2.128 122.286 119.914 0.406 0.000 2.447 158 V HA 0.398 4.516 4.120 -0.004 0.000 0.292 158 V C -0.373 175.893 176.094 0.285 0.000 1.021 158 V CA -0.584 61.939 62.300 0.373 0.000 0.850 158 V CB 1.997 34.021 31.823 0.335 0.000 1.005 158 V HN 0.071 nan 8.190 nan 0.000 0.426 159 I N 3.629 124.328 120.570 0.214 0.000 2.465 159 I HA 0.724 4.892 4.170 -0.004 0.000 0.291 159 I C 0.745 176.916 176.117 0.091 0.000 1.014 159 I CA -0.370 61.041 61.300 0.186 0.000 1.093 159 I CB 2.189 40.282 38.000 0.155 0.000 1.267 159 I HN 0.678 nan 8.210 nan 0.000 0.431 160 G N 1.871 110.720 108.800 0.082 0.000 2.461 160 G HA2 0.357 4.315 3.960 -0.004 0.000 0.329 160 G HA3 0.357 4.315 3.960 -0.004 0.000 0.329 160 G C 0.722 175.623 174.900 0.001 0.000 1.170 160 G CA -0.344 44.757 45.100 0.001 0.000 0.935 160 G HN 0.676 nan 8.290 nan 0.000 0.492 161 S N -0.101 115.570 115.700 -0.048 0.000 2.515 161 S HA 0.170 4.637 4.470 -0.004 0.000 0.231 161 S C 1.997 176.535 174.600 -0.103 0.000 0.987 161 S CA 0.824 58.985 58.200 -0.064 0.000 0.936 161 S CB -0.731 62.416 63.200 -0.089 0.000 0.766 161 S HN 2.034 nan 8.310 nan 0.000 0.528 162 G N 2.271 110.997 108.800 -0.123 0.000 2.684 162 G HA2 -0.441 3.516 3.960 -0.004 0.000 0.342 162 G HA3 -0.441 3.516 3.960 -0.004 0.000 0.342 162 G C 0.790 175.540 174.900 -0.249 0.000 1.316 162 G CA 1.780 46.796 45.100 -0.139 0.000 0.994 162 G HN 1.294 nan 8.290 nan 0.000 0.541 163 T N -1.667 112.827 114.554 -0.100 0.000 3.244 163 T HA 0.464 4.811 4.350 -0.004 0.000 0.254 163 T C 2.149 176.852 174.700 0.005 0.000 1.024 163 T CA 1.172 63.255 62.100 -0.029 0.000 0.920 163 T CB -0.009 68.870 68.868 0.017 0.000 1.042 163 T HN 1.435 nan 8.240 nan 0.000 0.572 164 S N 1.617 117.306 115.700 -0.019 0.000 2.370 164 S HA -0.137 4.331 4.470 -0.004 0.000 0.226 164 S C 1.822 176.432 174.600 0.016 0.000 1.033 164 S CA 0.932 59.137 58.200 0.008 0.000 1.011 164 S CB -0.754 62.453 63.200 0.011 0.000 0.852 164 S HN 0.407 nan 8.310 nan 0.000 0.457 165 L N 2.333 123.577 121.223 0.035 0.000 2.017 165 L HA -0.014 4.323 4.340 -0.004 0.000 0.208 165 L C 1.729 178.644 176.870 0.075 0.000 1.073 165 L CA 2.134 57.018 54.840 0.074 0.000 0.745 165 L CB -1.101 41.033 42.059 0.125 0.000 0.894 165 L HN 0.110 nan 8.230 nan 0.000 0.432 166 D N -0.986 119.485 120.400 0.117 0.000 2.178 166 D HA -0.101 4.536 4.640 -0.004 0.000 0.202 166 D C 2.291 178.589 176.300 -0.003 0.000 0.974 166 D CA 1.268 55.303 54.000 0.058 0.000 0.841 166 D CB 0.059 40.909 40.800 0.083 0.000 0.953 166 D HN 0.335 nan 8.370 nan 0.000 0.478 167 S N 0.131 115.820 115.700 -0.017 0.000 2.368 167 S HA -0.123 4.344 4.470 -0.004 0.000 0.225 167 S C 2.165 176.713 174.600 -0.086 0.000 1.030 167 S CA 1.039 59.190 58.200 -0.082 0.000 0.999 167 S CB -0.162 62.962 63.200 -0.126 0.000 0.844 167 S HN 0.195 nan 8.310 nan 0.000 0.459 168 S N 1.723 117.393 115.700 -0.049 0.000 2.370 168 S HA -0.092 4.376 4.470 -0.004 0.000 0.226 168 S C 1.919 176.507 174.600 -0.020 0.000 1.033 168 S CA 0.943 59.123 58.200 -0.033 0.000 1.011 168 S CB -0.253 62.944 63.200 -0.005 0.000 0.852 168 S HN 0.473 nan 8.310 nan 0.000 0.457 169 R N 0.500 120.995 120.500 -0.008 0.000 2.092 169 R HA 0.004 4.342 4.340 -0.004 0.000 0.231 169 R C 2.308 178.602 176.300 -0.010 0.000 1.119 169 R CA 0.910 57.007 56.100 -0.004 0.000 0.970 169 R CB -0.728 29.573 30.300 0.001 0.000 0.864 169 R HN 0.302 nan 8.270 nan 0.000 0.440 170 L N 1.392 122.601 121.223 -0.024 0.000 2.017 170 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 170 L C 2.279 179.150 176.870 0.002 0.000 1.073 170 L CA 1.696 56.524 54.840 -0.020 0.000 0.745 170 L CB -0.331 41.690 42.059 -0.063 0.000 0.894 170 L HN -0.089 nan 8.230 nan 0.000 0.432 171 R N -1.217 119.269 120.500 -0.023 0.000 2.083 171 R HA -0.148 4.190 4.340 -0.004 0.000 0.237 171 R C 2.186 178.493 176.300 0.012 0.000 1.137 171 R CA 1.751 57.846 56.100 -0.009 0.000 0.951 171 R CB -0.741 29.531 30.300 -0.046 0.000 0.851 171 R HN 0.300 nan 8.270 nan 0.000 0.434 172 V N 0.521 120.436 119.914 0.002 0.000 2.332 172 V HA -0.270 3.847 4.120 -0.004 0.000 0.248 172 V C 2.275 178.372 176.094 0.005 0.000 1.055 172 V CA 2.043 64.346 62.300 0.004 0.000 1.038 172 V CB -0.710 31.113 31.823 -0.001 0.000 0.651 172 V HN 0.483 nan 8.190 nan 0.000 0.450 173 A N -0.488 122.337 122.820 0.007 0.000 1.872 173 A HA -0.093 4.224 4.320 -0.004 0.000 0.214 173 A C 2.196 179.777 177.584 -0.005 0.000 1.187 173 A CA 1.532 53.568 52.037 -0.001 0.000 0.614 173 A CB -0.497 18.510 19.000 0.011 0.000 0.826 173 A HN 0.481 nan 8.150 nan 0.000 0.442 174 L N -0.557 120.701 121.223 0.057 0.000 2.083 174 L HA -0.122 4.215 4.340 -0.004 0.000 0.209 174 L C 2.804 179.755 176.870 0.134 0.000 1.083 174 L CA 0.997 55.917 54.840 0.132 0.000 0.752 174 L CB -0.735 41.480 42.059 0.259 0.000 0.899 174 L HN 0.503 nan 8.230 nan 0.000 0.433 175 G N -0.196 108.658 108.800 0.092 0.000 2.418 175 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.217 175 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.217 175 G C 1.706 176.626 174.900 0.033 0.000 1.158 175 G CA 0.810 45.957 45.100 0.079 0.000 0.771 175 G HN 0.273 nan 8.290 nan 0.000 0.545 176 K N -0.356 120.036 120.400 -0.014 0.000 2.062 176 K HA -0.073 4.244 4.320 -0.004 0.000 0.205 176 K C 2.549 179.081 176.600 -0.113 0.000 1.051 176 K CA 1.365 57.624 56.287 -0.046 0.000 0.941 176 K CB -0.098 32.376 32.500 -0.044 0.000 0.719 176 K HN 0.283 nan 8.250 nan 0.000 0.440 177 Q N -0.083 119.578 119.800 -0.232 0.000 2.084 177 Q HA -0.112 4.225 4.340 -0.004 0.000 0.202 177 Q C 0.799 176.465 176.000 -0.557 0.000 0.978 177 Q CA 1.759 57.265 55.803 -0.495 0.000 0.844 177 Q CB -0.010 28.217 28.738 -0.851 0.000 0.898 177 Q HN 0.288 nan 8.270 nan 0.000 0.426 178 F N 0.608 120.564 119.950 0.010 0.000 2.641 178 F HA 0.339 4.863 4.527 -0.005 0.000 0.302 178 F C 0.005 175.808 175.800 0.005 0.000 1.098 178 F CA -0.385 57.619 58.000 0.007 0.000 1.318 178 F CB -0.131 38.875 39.000 0.009 0.000 1.035 178 F HN 0.065 nan 8.300 nan 0.000 0.551 179 N N 0.856 119.620 118.700 0.107 0.000 2.727 179 N HA -0.152 4.586 4.740 -0.004 0.000 0.249 179 N C -0.859 174.697 175.510 0.076 0.000 1.048 179 N CA 0.803 53.896 53.050 0.071 0.000 0.714 179 N CB -1.653 36.871 38.487 0.061 0.000 0.959 179 N HN 0.165 nan 8.380 nan 0.000 0.544 180 V N -1.796 118.170 119.914 0.088 0.000 2.769 180 V HA 0.386 4.503 4.120 -0.004 0.000 0.312 180 V C 0.500 176.624 176.094 0.050 0.000 1.061 180 V CA -1.244 61.099 62.300 0.072 0.000 0.931 180 V CB 2.341 34.216 31.823 0.087 0.000 1.010 180 V HN 0.059 nan 8.190 nan 0.000 0.433 181 D N 3.896 124.316 120.400 0.033 0.000 2.531 181 D HA 0.109 4.746 4.640 -0.004 0.000 0.239 181 D C -1.551 174.763 176.300 0.023 0.000 1.144 181 D CA -1.251 52.763 54.000 0.022 0.000 0.869 181 D CB 1.690 42.499 40.800 0.015 0.000 1.160 181 D HN 0.280 nan 8.370 nan 0.000 0.484 182 P HA -0.132 nan 4.420 nan 0.000 0.217 182 P C 0.921 178.221 177.300 -0.000 0.000 1.148 182 P CA 1.321 64.428 63.100 0.011 0.000 0.828 182 P CB 0.176 31.878 31.700 0.002 0.000 0.783 183 R N -1.112 119.387 120.500 -0.001 0.000 2.237 183 R HA 0.064 4.401 4.340 -0.004 0.000 0.219 183 R C 1.851 178.150 176.300 -0.002 0.000 1.080 183 R CA 0.938 57.035 56.100 -0.006 0.000 0.995 183 R CB -0.676 29.623 30.300 -0.002 0.000 0.875 183 R HN 0.108 nan 8.270 nan 0.000 0.462 184 S N -0.177 115.528 115.700 0.007 0.000 2.605 184 S HA 0.119 4.586 4.470 -0.004 0.000 0.217 184 S C 0.093 174.703 174.600 0.016 0.000 0.958 184 S CA -0.070 58.138 58.200 0.012 0.000 0.919 184 S CB 0.557 63.768 63.200 0.017 0.000 0.780 184 S HN -0.071 nan 8.310 nan 0.000 0.507 185 V N 2.843 122.765 119.914 0.012 0.000 2.333 185 V HA 0.257 4.374 4.120 -0.004 0.000 0.274 185 V C -0.345 175.741 176.094 -0.013 0.000 1.028 185 V CA -0.798 61.515 62.300 0.022 0.000 0.851 185 V CB 1.267 33.116 31.823 0.043 0.000 1.000 185 V HN 0.105 nan 8.190 nan 0.000 0.456 186 D N 4.833 125.236 120.400 0.005 0.000 2.494 186 D HA 0.582 5.220 4.640 -0.004 0.000 0.217 186 D C -0.083 176.220 176.300 0.005 0.000 1.153 186 D CA 0.207 54.204 54.000 -0.005 0.000 0.954 186 D CB 0.699 41.532 40.800 0.054 0.000 1.034 186 D HN 0.730 nan 8.370 nan 0.000 0.518 187 A N 3.096 125.834 122.820 -0.136 0.000 2.486 187 A HA 0.634 4.951 4.320 -0.004 0.000 0.300 187 A C -1.701 175.686 177.584 -0.327 0.000 1.048 187 A CA -0.704 51.282 52.037 -0.085 0.000 0.696 187 A CB 0.948 19.940 19.000 -0.013 0.000 1.278 187 A HN 0.372 nan 8.150 nan 0.000 0.405 188 Y N 1.495 121.765 120.300 -0.049 0.000 2.462 188 Y HA 0.521 5.068 4.550 -0.005 0.000 0.346 188 Y C 0.199 175.985 175.900 -0.190 0.000 0.976 188 Y CA -0.883 57.161 58.100 -0.093 0.000 1.044 188 Y CB 1.755 40.169 38.460 -0.077 0.000 1.230 188 Y HN 0.480 nan 8.280 nan 0.000 0.455 189 I N 4.853 125.383 120.570 -0.067 0.000 2.395 189 I HA 0.224 4.392 4.170 -0.004 0.000 0.289 189 I C -0.156 175.792 176.117 -0.282 0.000 1.023 189 I CA -0.185 60.985 61.300 -0.216 0.000 1.350 189 I CB 0.775 38.692 38.000 -0.137 0.000 1.409 189 I HN 0.605 nan 8.210 nan 0.000 0.507 190 M N 3.281 122.484 119.600 -0.663 0.000 2.821 190 M HA 0.664 5.142 4.480 -0.004 0.000 0.304 190 M C 0.421 176.342 176.300 -0.633 0.000 1.233 190 M CA -0.481 54.405 55.300 -0.689 0.000 0.851 190 M CB 1.436 33.553 32.600 -0.805 0.000 1.723 190 M HN 0.758 nan 8.290 nan 0.000 0.493 191 G N 1.105 109.751 108.800 -0.256 0.000 2.757 191 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.638 191 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.638 191 G C -0.789 174.095 174.900 -0.028 0.000 1.344 191 G CA -0.671 44.421 45.100 -0.013 0.000 0.855 191 G HN 0.852 nan 8.290 nan 0.000 0.537 192 E N -0.269 119.942 120.200 0.018 0.000 2.259 192 E HA 0.227 4.574 4.350 -0.004 0.000 0.281 192 E C 0.693 177.329 176.600 0.060 0.000 1.037 192 E CA -0.567 55.854 56.400 0.036 0.000 0.854 192 E CB 0.243 29.959 29.700 0.027 0.000 1.051 192 E HN 0.646 nan 8.360 nan 0.000 0.409 193 H N 3.492 122.543 119.070 -0.031 0.000 5.598 193 H HA -0.028 4.525 4.556 -0.005 0.000 0.130 193 H C -0.430 174.889 175.328 -0.014 0.000 0.422 193 H CA 1.496 57.528 56.048 -0.027 0.000 1.272 193 H CB -0.877 28.874 29.762 -0.019 0.000 1.395 193 H HN 0.565 nan 8.280 nan 0.000 1.032 194 G N 1.727 110.469 108.800 -0.098 0.000 2.050 194 G HA2 0.187 4.144 3.960 -0.004 0.000 0.274 194 G HA3 0.187 4.144 3.960 -0.004 0.000 0.274 194 G C -0.264 174.603 174.900 -0.055 0.000 1.733 194 G CA -0.138 44.891 45.100 -0.118 0.000 0.905 194 G HN 0.310 nan 8.290 nan 0.000 0.728 195 D N 0.522 120.891 120.400 -0.052 0.000 3.766 195 D HA -0.342 4.296 4.640 -0.004 0.000 0.209 195 D C 2.031 178.333 176.300 0.003 0.000 1.574 195 D CA 3.193 57.175 54.000 -0.029 0.000 2.260 195 D CB -1.075 39.701 40.800 -0.039 0.000 1.304 195 D HN 1.146 nan 8.370 nan 0.000 0.415 196 S N 0.627 116.337 115.700 0.017 0.000 2.562 196 S HA 0.001 4.468 4.470 -0.004 0.000 0.221 196 S C 0.796 175.472 174.600 0.127 0.000 0.975 196 S CA 0.625 58.856 58.200 0.053 0.000 0.918 196 S CB -0.023 63.201 63.200 0.040 0.000 0.772 196 S HN 0.618 nan 8.310 nan 0.000 0.531 197 E N 1.187 121.438 120.200 0.086 0.000 2.392 197 E HA 0.436 4.783 4.350 -0.004 0.000 0.259 197 E C -0.411 176.273 176.600 0.139 0.000 1.108 197 E CA -0.964 55.480 56.400 0.072 0.000 0.916 197 E CB 0.323 29.995 29.700 -0.046 0.000 0.989 197 E HN 0.485 nan 8.360 nan 0.000 0.432 198 F N -1.382 118.538 119.950 -0.051 0.000 2.645 198 F HA 0.669 5.194 4.527 -0.004 0.000 0.310 198 F C -1.048 174.678 175.800 -0.124 0.000 1.102 198 F CA -1.563 56.393 58.000 -0.073 0.000 0.952 198 F CB 0.873 39.843 39.000 -0.051 0.000 1.326 198 F HN 0.540 nan 8.300 nan 0.000 0.456 199 A N 1.433 124.132 122.820 -0.203 0.000 2.438 199 A HA 0.550 4.867 4.320 -0.004 0.000 0.280 199 A C 0.513 177.923 177.584 -0.290 0.000 1.160 199 A CA -0.018 51.744 52.037 -0.459 0.000 0.821 199 A CB -0.769 17.636 19.000 -0.993 0.000 1.101 199 A HN 1.540 nan 8.150 nan 0.000 0.515 200 A N 3.559 126.259 122.820 -0.199 0.000 3.052 200 A HA 0.356 4.674 4.320 -0.004 0.000 0.266 200 A C 0.500 178.165 177.584 0.136 0.000 1.855 200 A CA -0.212 51.879 52.037 0.089 0.000 1.473 200 A CB -0.866 18.175 19.000 0.069 0.000 1.038 200 A HN 0.809 nan 8.150 nan 0.000 0.619 201 Y N 0.875 121.281 120.300 0.176 0.000 2.333 201 Y HA -0.243 4.304 4.550 -0.005 0.000 0.290 201 Y C 2.807 178.771 175.900 0.108 0.000 1.144 201 Y CA 1.634 59.811 58.100 0.128 0.000 1.228 201 Y CB -0.426 38.104 38.460 0.118 0.000 0.985 201 Y HN 0.714 nan 8.280 nan 0.000 0.542 202 S N -1.349 114.516 115.700 0.275 0.000 2.428 202 S HA -0.112 4.355 4.470 -0.004 0.000 0.230 202 S C 1.647 176.336 174.600 0.149 0.000 1.014 202 S CA 1.259 59.566 58.200 0.179 0.000 0.957 202 S CB -0.874 62.413 63.200 0.144 0.000 0.784 202 S HN 0.490 nan 8.310 nan 0.000 0.499 203 T N -1.076 113.577 114.554 0.164 0.000 3.176 203 T HA 0.687 5.034 4.350 -0.004 0.000 0.263 203 T C 0.221 175.017 174.700 0.160 0.000 1.021 203 T CA -0.043 62.141 62.100 0.140 0.000 0.905 203 T CB 0.205 69.151 68.868 0.129 0.000 1.057 203 T HN 0.503 nan 8.240 nan 0.000 0.558 204 A N 1.963 124.889 122.820 0.177 0.000 2.301 204 A HA 0.727 5.044 4.320 -0.004 0.000 0.312 204 A C 0.442 178.097 177.584 0.118 0.000 1.182 204 A CA -0.577 51.562 52.037 0.171 0.000 0.826 204 A CB 0.589 19.728 19.000 0.232 0.000 1.134 204 A HN 0.621 nan 8.150 nan 0.000 0.501 205 T N -0.705 113.901 114.554 0.086 0.000 2.900 205 T HA 0.715 5.062 4.350 -0.004 0.000 0.303 205 T C -0.744 173.967 174.700 0.020 0.000 1.142 205 T CA -0.458 61.666 62.100 0.039 0.000 1.007 205 T CB 1.043 69.931 68.868 0.034 0.000 1.156 205 T HN 0.441 nan 8.240 nan 0.000 0.490 206 I N 1.519 122.078 120.570 -0.018 0.000 2.439 206 I HA 0.558 4.725 4.170 -0.004 0.000 0.285 206 I C 1.009 177.109 176.117 -0.027 0.000 1.021 206 I CA -0.626 60.661 61.300 -0.022 0.000 1.091 206 I CB 1.484 39.451 38.000 -0.055 0.000 1.242 206 I HN 1.204 nan 8.210 nan 0.000 0.439 207 G N 4.637 113.431 108.800 -0.009 0.000 2.273 207 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.280 207 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.280 207 G C 0.759 175.655 174.900 -0.008 0.000 1.047 207 G CA 1.108 46.203 45.100 -0.008 0.000 0.869 207 G HN 1.312 nan 8.290 nan 0.000 0.502 208 T N -4.556 109.998 114.554 0.000 0.000 8.709 208 T HA -0.375 3.973 4.350 -0.004 0.000 0.337 208 T C 0.858 175.555 174.700 -0.005 0.000 1.937 208 T CA 2.534 64.636 62.100 0.004 0.000 2.878 208 T CB -1.325 67.546 68.868 0.005 0.000 2.537 208 T HN 1.803 nan 8.240 nan 0.000 1.198 209 R N 2.431 122.918 120.500 -0.022 0.000 2.340 209 R HA 0.491 4.828 4.340 -0.004 0.000 0.300 209 R C -2.668 173.608 176.300 -0.040 0.000 1.069 209 R CA -2.067 54.011 56.100 -0.036 0.000 0.984 209 R CB 0.567 30.832 30.300 -0.058 0.000 1.003 209 R HN 0.160 nan 8.270 nan 0.000 0.459 210 P HA -0.126 nan 4.420 nan 0.000 0.260 210 P C 0.531 177.796 177.300 -0.059 0.000 1.172 210 P CA 0.107 63.197 63.100 -0.016 0.000 0.760 210 P CB 0.693 32.390 31.700 -0.005 0.000 0.773 211 V N 4.839 124.734 119.914 -0.031 0.000 2.380 211 V HA -0.282 3.835 4.120 -0.004 0.000 0.251 211 V C 2.323 178.335 176.094 -0.136 0.000 1.063 211 V CA 1.869 64.116 62.300 -0.088 0.000 1.055 211 V CB -0.762 31.108 31.823 0.079 0.000 0.657 211 V HN 0.609 nan 8.190 nan 0.000 0.455 212 R N -0.288 120.157 120.500 -0.092 0.000 2.096 212 R HA -0.150 4.187 4.340 -0.004 0.000 0.235 212 R C 2.038 178.285 176.300 -0.089 0.000 1.127 212 R CA 1.654 57.690 56.100 -0.107 0.000 0.968 212 R CB -0.430 29.826 30.300 -0.072 0.000 0.861 212 R HN 0.567 nan 8.270 nan 0.000 0.440 213 D N 0.187 120.538 120.400 -0.083 0.000 2.117 213 D HA -0.101 4.536 4.640 -0.004 0.000 0.198 213 D C 2.033 178.262 176.300 -0.118 0.000 0.982 213 D CA 0.936 54.889 54.000 -0.079 0.000 0.828 213 D CB -0.234 40.529 40.800 -0.062 0.000 0.967 213 D HN -0.014 nan 8.370 nan 0.000 0.464 214 V N 1.791 121.583 119.914 -0.203 0.000 2.332 214 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 214 V C 2.556 178.475 176.094 -0.292 0.000 1.055 214 V CA 1.874 63.977 62.300 -0.327 0.000 1.038 214 V CB -0.867 30.592 31.823 -0.607 0.000 0.651 214 V HN 0.176 nan 8.190 nan 0.000 0.450 215 A N -0.092 122.593 122.820 -0.225 0.000 1.841 215 A HA -0.296 4.022 4.320 -0.004 0.000 0.216 215 A C 2.341 179.958 177.584 0.055 0.000 1.199 215 A CA 2.370 54.449 52.037 0.069 0.000 0.621 215 A CB -0.635 18.415 19.000 0.084 0.000 0.835 215 A HN 0.506 nan 8.150 nan 0.000 0.445 216 K N -0.371 120.027 120.400 -0.003 0.000 2.034 216 K HA -0.276 4.042 4.320 -0.004 0.000 0.214 216 K C 1.965 178.568 176.600 0.006 0.000 1.051 216 K CA 2.119 58.406 56.287 -0.001 0.000 0.931 216 K CB -0.292 32.197 32.500 -0.018 0.000 0.715 216 K HN 0.562 nan 8.250 nan 0.000 0.446 217 E N 0.180 120.372 120.200 -0.012 0.000 2.136 217 E HA -0.237 4.110 4.350 -0.004 0.000 0.202 217 E C 1.628 178.238 176.600 0.017 0.000 1.019 217 E CA 1.800 58.195 56.400 -0.009 0.000 0.819 217 E CB 0.064 29.743 29.700 -0.034 0.000 0.739 217 E HN 0.421 nan 8.360 nan 0.000 0.458 218 Q N -0.624 119.205 119.800 0.048 0.000 2.246 218 Q HA 0.202 4.540 4.340 -0.004 0.000 0.202 218 Q C 0.296 176.348 176.000 0.086 0.000 0.883 218 Q CA 0.103 55.961 55.803 0.090 0.000 0.952 218 Q CB 1.213 30.062 28.738 0.185 0.000 1.078 218 Q HN 0.275 nan 8.270 nan 0.000 0.493 222 S N 2.024 117.733 115.700 0.015 0.000 2.593 222 S HA 0.259 4.726 4.470 -0.004 0.000 0.269 222 S C 0.815 175.406 174.600 -0.016 0.000 1.334 222 S CA -0.126 58.074 58.200 0.001 0.000 1.015 222 S CB 1.082 64.282 63.200 0.001 0.000 0.912 222 S HN 0.678 nan 8.310 nan 0.000 0.541 223 D N 0.960 121.345 120.400 -0.024 0.000 2.221 223 D HA -0.103 4.534 4.640 -0.004 0.000 0.204 223 D C 1.102 177.398 176.300 -0.008 0.000 0.982 223 D CA 1.254 55.232 54.000 -0.037 0.000 0.857 223 D CB -0.327 40.460 40.800 -0.022 0.000 0.934 223 D HN 0.611 nan 8.370 nan 0.000 0.475 224 D N 0.705 121.107 120.400 0.003 0.000 2.117 224 D HA -0.111 4.526 4.640 -0.004 0.000 0.198 224 D C 1.558 177.869 176.300 0.018 0.000 0.982 224 D CA 0.770 54.779 54.000 0.015 0.000 0.828 224 D CB -0.233 40.573 40.800 0.010 0.000 0.967 224 D HN 0.156 nan 8.370 nan 0.000 0.464 225 D N 0.195 120.599 120.400 0.006 0.000 2.149 225 D HA -0.101 4.536 4.640 -0.004 0.000 0.198 225 D C 2.278 178.587 176.300 0.015 0.000 0.990 225 D CA 0.433 54.434 54.000 0.003 0.000 0.839 225 D CB -0.219 40.575 40.800 -0.010 0.000 0.948 225 D HN 0.257 nan 8.370 nan 0.000 0.460 226 L N 0.481 121.705 121.223 0.002 0.000 2.156 226 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 226 L C 2.515 179.495 176.870 0.184 0.000 1.095 226 L CA 0.777 55.628 54.840 0.018 0.000 0.770 226 L CB -0.351 41.538 42.059 -0.284 0.000 0.914 226 L HN -0.029 nan 8.230 nan 0.000 0.439 227 A N 0.279 123.179 122.820 0.132 0.000 1.898 227 A HA -0.198 4.120 4.320 -0.004 0.000 0.216 227 A C 2.332 179.982 177.584 0.109 0.000 1.181 227 A CA 1.465 53.593 52.037 0.151 0.000 0.620 227 A CB -0.298 18.759 19.000 0.095 0.000 0.819 227 A HN 0.269 nan 8.150 nan 0.000 0.442 228 K N -0.680 119.762 120.400 0.071 0.000 2.097 228 K HA -0.091 4.226 4.320 -0.004 0.000 0.206 228 K C 1.977 178.610 176.600 0.055 0.000 1.049 228 K CA 1.379 57.696 56.287 0.048 0.000 0.933 228 K CB -0.375 32.142 32.500 0.027 0.000 0.717 228 K HN 0.525 nan 8.250 nan 0.000 0.442 229 L N 1.366 122.634 121.223 0.076 0.000 2.046 229 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 229 L C 2.523 179.449 176.870 0.093 0.000 1.077 229 L CA 1.513 56.400 54.840 0.079 0.000 0.747 229 L CB -0.167 41.952 42.059 0.099 0.000 0.896 229 L HN 0.216 nan 8.230 nan 0.000 0.432 230 E N -0.467 119.816 120.200 0.139 0.000 2.110 230 E HA -0.259 4.088 4.350 -0.004 0.000 0.193 230 E C 1.555 178.181 176.600 0.044 0.000 0.988 230 E CA 1.459 57.908 56.400 0.083 0.000 0.804 230 E CB 0.014 29.786 29.700 0.119 0.000 0.745 230 E HN 0.556 nan 8.360 nan 0.000 0.458 231 D N -0.162 120.269 120.400 0.051 0.000 2.117 231 D HA -0.107 4.530 4.640 -0.004 0.000 0.198 231 D C 1.851 178.162 176.300 0.018 0.000 0.982 231 D CA 1.270 55.286 54.000 0.027 0.000 0.828 231 D CB -0.586 40.229 40.800 0.025 0.000 0.967 231 D HN 0.365 nan 8.370 nan 0.000 0.464 232 G N 0.965 109.779 108.800 0.025 0.000 2.446 232 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.217 232 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.217 232 G C 1.895 176.805 174.900 0.016 0.000 1.168 232 G CA 0.974 46.087 45.100 0.022 0.000 0.771 232 G HN 0.238 nan 8.290 nan 0.000 0.551 233 V N 0.564 120.484 119.914 0.011 0.000 2.332 233 V HA -0.180 3.937 4.120 -0.004 0.000 0.248 233 V C 2.779 178.866 176.094 -0.012 0.000 1.055 233 V CA 2.237 64.535 62.300 -0.002 0.000 1.038 233 V CB -0.483 31.331 31.823 -0.014 0.000 0.651 233 V HN 0.387 nan 8.190 nan 0.000 0.450 234 R N 0.331 120.823 120.500 -0.015 0.000 2.115 234 R HA -0.096 4.241 4.340 -0.004 0.000 0.230 234 R C 1.767 178.053 176.300 -0.023 0.000 1.111 234 R CA 1.477 57.559 56.100 -0.030 0.000 0.976 234 R CB -0.088 30.199 30.300 -0.023 0.000 0.870 234 R HN 0.544 nan 8.270 nan 0.000 0.445 235 N N 0.200 118.902 118.700 0.002 0.000 2.336 235 N HA -0.058 4.680 4.740 -0.004 0.000 0.189 235 N C 0.899 176.464 175.510 0.092 0.000 1.113 235 N CA 0.328 53.403 53.050 0.041 0.000 0.858 235 N CB 0.324 38.834 38.487 0.038 0.000 0.970 235 N HN 0.228 nan 8.380 nan 0.000 0.471 236 K N 1.409 121.836 120.400 0.046 0.000 2.057 236 K HA -0.035 4.282 4.320 -0.004 0.000 0.207 236 K C 1.869 178.493 176.600 0.039 0.000 1.049 236 K CA 1.208 57.518 56.287 0.038 0.000 0.931 236 K CB 0.056 32.564 32.500 0.014 0.000 0.714 236 K HN 0.081 nan 8.250 nan 0.000 0.440 237 A N 0.304 123.147 122.820 0.038 0.000 1.877 237 A HA -0.216 4.102 4.320 -0.004 0.000 0.216 237 A C 2.050 179.667 177.584 0.054 0.000 1.186 237 A CA 1.564 53.620 52.037 0.031 0.000 0.620 237 A CB -0.951 18.062 19.000 0.021 0.000 0.822 237 A HN 0.578 nan 8.150 nan 0.000 0.443 238 Y N 1.332 121.615 120.300 -0.027 0.000 2.128 238 Y HA -0.260 4.289 4.550 -0.003 0.000 0.284 238 Y C 1.862 177.753 175.900 -0.015 0.000 1.154 238 Y CA 2.236 60.324 58.100 -0.019 0.000 1.149 238 Y CB -0.194 38.254 38.460 -0.020 0.000 0.976 238 Y HN 0.370 nan 8.280 nan 0.000 0.505 239 D N 0.235 120.661 120.400 0.044 0.000 2.144 239 D HA -0.177 4.460 4.640 -0.004 0.000 0.199 239 D C 2.301 178.543 176.300 -0.097 0.000 0.984 239 D CA 1.774 55.743 54.000 -0.051 0.000 0.834 239 D CB -0.315 40.511 40.800 0.044 0.000 0.955 239 D HN 0.480 nan 8.370 nan 0.000 0.465 240 I N 0.654 121.185 120.570 -0.066 0.000 2.202 240 I HA -0.195 3.972 4.170 -0.004 0.000 0.242 240 I C 2.417 178.477 176.117 -0.095 0.000 1.091 240 I CA 0.642 61.897 61.300 -0.074 0.000 1.368 240 I CB -0.101 37.857 38.000 -0.070 0.000 1.058 240 I HN -0.078 nan 8.210 nan 0.000 0.410 241 I N 0.971 121.476 120.570 -0.108 0.000 2.208 241 I HA -0.317 3.850 4.170 -0.004 0.000 0.245 241 I C 2.123 178.142 176.117 -0.163 0.000 1.097 241 I CA 1.319 62.551 61.300 -0.113 0.000 1.363 241 I CB -0.564 37.374 38.000 -0.104 0.000 1.051 241 I HN 0.306 nan 8.210 nan 0.000 0.413 242 N N 0.756 119.292 118.700 -0.273 0.000 2.205 242 N HA -0.139 4.598 4.740 -0.004 0.000 0.186 242 N C 1.810 177.240 175.510 -0.134 0.000 1.015 242 N CA 1.313 54.216 53.050 -0.245 0.000 0.862 242 N CB -0.258 38.034 38.487 -0.325 0.000 0.986 242 N HN 0.367 nan 8.380 nan 0.000 0.429 243 L N 0.015 121.175 121.223 -0.105 0.000 2.202 243 L HA 0.036 4.373 4.340 -0.004 0.000 0.205 243 L C 1.634 178.477 176.870 -0.045 0.000 1.083 243 L CA 0.831 55.633 54.840 -0.063 0.000 0.790 243 L CB 0.051 42.079 42.059 -0.053 0.000 0.942 243 L HN 0.231 nan 8.230 nan 0.000 0.452 244 K N -1.681 118.692 120.400 -0.045 0.000 2.517 244 K HA 0.375 4.693 4.320 -0.004 0.000 0.210 244 K C 1.004 177.601 176.600 -0.005 0.000 1.166 244 K CA 0.521 56.795 56.287 -0.020 0.000 1.030 244 K CB 1.249 33.738 32.500 -0.018 0.000 0.974 244 K HN 0.033 nan 8.250 nan 0.000 0.585 245 G N 0.414 109.200 108.800 -0.023 0.000 2.258 245 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.233 245 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.233 245 G C 0.182 175.094 174.900 0.019 0.000 1.006 245 G CA -0.110 44.985 45.100 -0.007 0.000 0.620 245 G HN 0.901 nan 8.290 nan 0.000 0.511 246 A N -1.677 121.173 122.820 0.051 0.000 2.608 246 A HA 0.891 5.208 4.320 -0.004 0.000 0.292 246 A C -0.558 177.071 177.584 0.075 0.000 1.066 246 A CA 0.814 52.920 52.037 0.115 0.000 0.676 246 A CB 1.324 20.459 19.000 0.224 0.000 1.277 246 A HN 1.653 nan 8.150 nan 0.000 0.413 247 T N 0.434 115.039 114.554 0.085 0.000 2.881 247 T HA 0.637 4.984 4.350 -0.004 0.000 0.291 247 T C -0.504 174.202 174.700 0.011 0.000 0.990 247 T CA 0.109 62.141 62.100 -0.113 0.000 0.976 247 T CB 0.162 68.989 68.868 -0.068 0.000 0.970 247 T HN 1.445 nan 8.240 nan 0.000 0.438 248 F N 2.405 122.269 119.950 -0.144 0.000 2.953 248 F HA 0.382 4.906 4.527 -0.005 0.000 0.382 248 F C 0.834 176.627 175.800 -0.012 0.000 0.965 248 F CA -0.602 57.337 58.000 -0.100 0.000 1.081 248 F CB -0.256 38.659 39.000 -0.142 0.000 1.132 248 F HN 0.425 nan 8.300 nan 0.000 0.567 249 Y N 2.458 122.631 120.300 -0.212 0.000 2.200 249 Y HA 0.155 4.702 4.550 -0.004 0.000 0.290 249 Y C 2.618 178.535 175.900 0.028 0.000 1.137 249 Y CA 1.261 59.341 58.100 -0.033 0.000 1.163 249 Y CB -1.143 37.240 38.460 -0.128 0.000 0.988 249 Y HN 0.237 nan 8.280 nan 0.000 0.518 250 G N -0.369 108.521 108.800 0.151 0.000 2.418 250 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.217 250 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.217 250 G C 1.682 176.652 174.900 0.117 0.000 1.158 250 G CA 1.099 46.264 45.100 0.108 0.000 0.771 250 G HN 0.386 nan 8.290 nan 0.000 0.545 251 I N 1.424 122.070 120.570 0.126 0.000 2.716 251 I HA 0.205 4.372 4.170 -0.004 0.000 0.259 251 I C 2.619 178.828 176.117 0.154 0.000 1.172 251 I CA 1.149 62.519 61.300 0.117 0.000 1.478 251 I CB -0.462 37.601 38.000 0.105 0.000 1.104 251 I HN 0.067 nan 8.210 nan 0.000 0.439 252 G N -0.425 108.514 108.800 0.231 0.000 2.421 252 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.216 252 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.216 252 G C 1.542 176.621 174.900 0.298 0.000 1.171 252 G CA 1.397 46.688 45.100 0.318 0.000 0.775 252 G HN 0.392 nan 8.290 nan 0.000 0.543 253 T N 1.796 116.481 114.554 0.218 0.000 2.674 253 T HA 0.001 4.348 4.350 -0.004 0.000 0.265 253 T C 2.841 177.624 174.700 0.140 0.000 1.039 253 T CA 1.636 63.828 62.100 0.154 0.000 1.150 253 T CB -0.509 68.421 68.868 0.104 0.000 0.864 253 T HN 0.373 nan 8.240 nan 0.000 0.427 254 A N 1.258 124.147 122.820 0.114 0.000 1.917 254 A HA -0.068 4.249 4.320 -0.004 0.000 0.219 254 A C 2.199 179.839 177.584 0.093 0.000 1.182 254 A CA 1.313 53.401 52.037 0.085 0.000 0.633 254 A CB -0.819 18.215 19.000 0.058 0.000 0.819 254 A HN 0.338 nan 8.150 nan 0.000 0.448 255 L N -0.987 120.298 121.223 0.102 0.000 2.093 255 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 255 L C 2.537 179.565 176.870 0.263 0.000 1.085 255 L CA 1.826 56.694 54.840 0.047 0.000 0.755 255 L CB -0.764 41.180 42.059 -0.191 0.000 0.904 255 L HN 0.528 nan 8.230 nan 0.000 0.435 256 M N -0.604 119.236 119.600 0.399 0.000 2.117 256 M HA -0.223 4.254 4.480 -0.004 0.000 0.262 256 M C 2.381 178.796 176.300 0.191 0.000 1.065 256 M CA 1.627 57.131 55.300 0.339 0.000 1.114 256 M CB -0.534 32.185 32.600 0.199 0.000 1.361 256 M HN 0.169 nan 8.290 nan 0.000 0.408 257 R N 0.534 121.115 120.500 0.136 0.000 2.081 257 R HA -0.017 4.321 4.340 -0.004 0.000 0.235 257 R C 2.026 178.383 176.300 0.096 0.000 1.131 257 R CA 1.791 57.947 56.100 0.093 0.000 0.960 257 R CB -0.827 29.515 30.300 0.071 0.000 0.856 257 R HN 0.543 nan 8.270 nan 0.000 0.436 258 I N 0.074 120.705 120.570 0.102 0.000 2.315 258 I HA -0.211 3.957 4.170 -0.004 0.000 0.248 258 I C 1.926 178.110 176.117 0.112 0.000 1.117 258 I CA 1.315 62.671 61.300 0.093 0.000 1.404 258 I CB -0.192 37.854 38.000 0.076 0.000 1.071 258 I HN 0.142 nan 8.210 nan 0.000 0.419 259 S N 0.466 116.259 115.700 0.156 0.000 2.383 259 S HA -0.198 4.269 4.470 -0.004 0.000 0.227 259 S C 1.989 176.668 174.600 0.131 0.000 1.026 259 S CA 1.180 59.486 58.200 0.178 0.000 0.981 259 S CB -0.206 63.174 63.200 0.300 0.000 0.818 259 S HN 0.361 nan 8.310 nan 0.000 0.472 260 K N 1.533 122.001 120.400 0.113 0.000 2.026 260 K HA -0.077 4.240 4.320 -0.004 0.000 0.208 260 K C 2.299 178.938 176.600 0.066 0.000 1.048 260 K CA 1.225 57.559 56.287 0.077 0.000 0.929 260 K CB -0.390 32.148 32.500 0.064 0.000 0.713 260 K HN 0.300 nan 8.250 nan 0.000 0.439 261 A N 1.174 124.035 122.820 0.068 0.000 1.940 261 A HA -0.166 4.151 4.320 -0.004 0.000 0.219 261 A C 2.049 179.668 177.584 0.059 0.000 1.176 261 A CA 1.569 53.642 52.037 0.059 0.000 0.631 261 A CB -0.551 18.486 19.000 0.062 0.000 0.814 261 A HN 0.358 nan 8.150 nan 0.000 0.446 262 I N -0.819 119.793 120.570 0.070 0.000 2.193 262 I HA -0.189 3.979 4.170 -0.004 0.000 0.240 262 I C 2.250 178.402 176.117 0.059 0.000 1.084 262 I CA 1.060 62.401 61.300 0.067 0.000 1.365 262 I CB -0.274 37.776 38.000 0.084 0.000 1.064 262 I HN 0.242 nan 8.210 nan 0.000 0.410 263 L N 0.143 121.405 121.223 0.065 0.000 2.240 263 L HA -0.025 4.312 4.340 -0.004 0.000 0.211 263 L C 1.672 178.567 176.870 0.041 0.000 1.106 263 L CA 0.582 55.455 54.840 0.054 0.000 0.793 263 L CB -0.267 41.830 42.059 0.064 0.000 0.927 263 L HN 0.168 nan 8.230 nan 0.000 0.446 264 R N 0.167 120.691 120.500 0.040 0.000 2.480 264 R HA 0.048 4.385 4.340 -0.004 0.000 0.277 264 R C -0.180 176.138 176.300 0.030 0.000 1.008 264 R CA -0.112 56.007 56.100 0.032 0.000 1.090 264 R CB -0.795 29.523 30.300 0.030 0.000 1.234 264 R HN 0.088 nan 8.270 nan 0.000 0.549 265 D N 2.237 122.656 120.400 0.031 0.000 2.745 265 D HA -0.196 4.442 4.640 -0.004 0.000 0.225 265 D C 0.321 176.637 176.300 0.027 0.000 1.212 265 D CA 0.793 54.810 54.000 0.028 0.000 0.632 265 D CB -0.341 40.472 40.800 0.022 0.000 0.994 265 D HN 0.426 nan 8.370 nan 0.000 0.407 266 E N 0.145 120.364 120.200 0.032 0.000 2.285 266 E HA -0.076 4.272 4.350 -0.004 0.000 0.194 266 E C 0.704 177.322 176.600 0.029 0.000 0.997 266 E CA 0.307 56.725 56.400 0.030 0.000 0.845 266 E CB -0.031 29.689 29.700 0.034 0.000 0.782 266 E HN 0.359 nan 8.360 nan 0.000 0.491 267 N N 0.346 119.065 118.700 0.031 0.000 2.716 267 N HA -0.195 4.542 4.740 -0.004 0.000 0.250 267 N C -0.933 174.597 175.510 0.034 0.000 1.033 267 N CA 0.903 53.971 53.050 0.030 0.000 0.727 267 N CB -1.319 37.182 38.487 0.023 0.000 0.950 267 N HN 0.280 nan 8.380 nan 0.000 0.541 268 A N -0.775 122.069 122.820 0.041 0.000 2.340 268 A HA 0.544 4.861 4.320 -0.004 0.000 0.268 268 A C 0.532 178.150 177.584 0.057 0.000 1.100 268 A CA -0.426 51.639 52.037 0.047 0.000 0.803 268 A CB 0.872 19.901 19.000 0.049 0.000 1.043 268 A HN 0.109 nan 8.150 nan 0.000 0.488 269 V N 3.730 123.684 119.914 0.067 0.000 2.408 269 V HA 0.293 4.410 4.120 -0.004 0.000 0.267 269 V C 0.052 176.219 176.094 0.123 0.000 1.047 269 V CA 0.377 62.731 62.300 0.090 0.000 0.937 269 V CB -0.129 31.755 31.823 0.101 0.000 0.999 269 V HN 0.663 nan 8.190 nan 0.000 0.472 270 L N 6.937 128.237 121.223 0.127 0.000 2.354 270 L HA 0.547 4.885 4.340 -0.004 0.000 0.264 270 L C -2.518 174.476 176.870 0.206 0.000 1.008 270 L CA -2.214 52.712 54.840 0.145 0.000 0.819 270 L CB 2.917 45.034 42.059 0.097 0.000 1.339 270 L HN 0.376 nan 8.230 nan 0.000 0.420 271 P HA 0.078 nan 4.420 nan 0.000 0.269 271 P C -0.696 176.674 177.300 0.117 0.000 1.263 271 P CA -0.003 63.253 63.100 0.260 0.000 0.813 271 P CB 0.415 32.267 31.700 0.252 0.000 0.868 272 V N 1.400 121.365 119.914 0.085 0.000 3.145 272 V HA 0.954 5.072 4.120 -0.004 0.000 0.311 272 V C 0.050 176.177 176.094 0.054 0.000 1.238 272 V CA -1.225 61.112 62.300 0.062 0.000 1.066 272 V CB 1.522 33.391 31.823 0.077 0.000 1.144 272 V HN 0.426 nan 8.190 nan 0.000 0.465 273 G N -0.301 108.548 108.800 0.082 0.000 2.335 273 G HA2 0.810 4.767 3.960 -0.004 0.000 0.316 273 G HA3 0.810 4.767 3.960 -0.004 0.000 0.316 273 G C -0.460 174.595 174.900 0.259 0.000 1.129 273 G CA -0.000 45.184 45.100 0.140 0.000 0.899 273 G HN 1.576 nan 8.290 nan 0.000 0.448 274 A N 2.161 125.050 122.820 0.115 0.000 2.469 274 A HA 0.669 4.986 4.320 -0.004 0.000 0.299 274 A C -1.283 175.951 177.584 -0.582 0.000 1.098 274 A CA -0.842 51.132 52.037 -0.106 0.000 0.737 274 A CB 1.175 20.141 19.000 -0.056 0.000 1.312 274 A HN 0.816 nan 8.150 nan 0.000 0.414 275 Y N 2.708 122.311 120.300 -1.163 0.000 2.605 275 Y HA 0.271 4.819 4.550 -0.003 0.000 0.336 275 Y C 0.347 175.965 175.900 -0.470 0.000 1.111 275 Y CA -0.062 57.389 58.100 -1.081 0.000 1.422 275 Y CB 0.392 38.150 38.460 -1.170 0.000 1.193 275 Y HN 0.509 nan 8.280 nan 0.000 0.526 276 M N 6.174 125.450 119.600 -0.541 0.000 2.184 276 M HA 0.033 4.510 4.480 -0.004 0.000 0.351 276 M C -0.300 175.912 176.300 -0.146 0.000 1.395 276 M CA 0.498 55.649 55.300 -0.248 0.000 1.117 276 M CB 0.384 32.860 32.600 -0.206 0.000 1.708 276 M HN 0.662 nan 8.290 nan 0.000 0.468 277 D N 2.108 122.515 120.400 0.011 0.000 2.980 277 D HA 0.410 5.047 4.640 -0.004 0.000 0.333 277 D C 1.067 177.379 176.300 0.020 0.000 1.356 277 D CA 0.326 54.365 54.000 0.066 0.000 0.847 277 D CB 0.675 41.531 40.800 0.094 0.000 1.122 277 D HN 0.977 nan 8.370 nan 0.000 0.475 278 G N 1.019 109.821 108.800 0.004 0.000 2.352 278 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.204 278 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.204 278 G C 0.439 175.329 174.900 -0.017 0.000 1.004 278 G CA -0.590 44.507 45.100 -0.005 0.000 0.648 278 G HN 0.331 nan 8.290 nan 0.000 0.491 279 Q N -0.360 119.426 119.800 -0.023 0.000 2.349 279 Q HA 0.506 4.843 4.340 -0.004 0.000 0.287 279 Q C 0.660 176.690 176.000 0.051 0.000 1.044 279 Q CA 0.543 56.292 55.803 -0.090 0.000 0.918 279 Q CB -0.120 28.564 28.738 -0.090 0.000 1.242 279 Q HN 0.670 nan 8.270 nan 0.000 0.405 280 Y N -0.177 120.104 120.300 -0.031 0.000 4.705 280 Y HA -0.305 4.242 4.550 -0.005 0.000 0.226 280 Y C 1.201 177.089 175.900 -0.020 0.000 1.039 280 Y CA 1.077 59.166 58.100 -0.020 0.000 1.968 280 Y CB -1.908 36.543 38.460 -0.015 0.000 1.614 280 Y HN 0.981 nan 8.280 nan 0.000 0.619 281 G N -0.388 108.457 108.800 0.076 0.000 2.147 281 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.244 281 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.244 281 G C -0.160 174.764 174.900 0.040 0.000 1.005 281 G CA 0.232 45.358 45.100 0.043 0.000 0.713 281 G HN 0.502 nan 8.290 nan 0.000 0.515 282 L N -0.493 120.760 121.223 0.049 0.000 2.319 282 L HA 0.731 5.068 4.340 -0.004 0.000 0.267 282 L C 0.122 176.975 176.870 -0.028 0.000 1.011 282 L CA -1.200 53.645 54.840 0.008 0.000 0.818 282 L CB 1.898 43.960 42.059 0.005 0.000 1.316 282 L HN 0.107 nan 8.230 nan 0.000 0.432 283 N N 0.334 118.994 118.700 -0.067 0.000 2.504 283 N HA 0.128 4.865 4.740 -0.004 0.000 0.268 283 N C -1.591 173.830 175.510 -0.149 0.000 1.184 283 N CA -0.574 52.422 53.050 -0.089 0.000 0.875 283 N CB 2.402 40.881 38.487 -0.013 0.000 1.630 283 N HN 0.679 nan 8.380 nan 0.000 0.486 284 D N 0.876 121.116 120.400 -0.266 0.000 2.701 284 D HA -0.173 4.464 4.640 -0.004 0.000 0.235 284 D C -0.057 176.117 176.300 -0.209 0.000 1.155 284 D CA 1.054 54.910 54.000 -0.240 0.000 0.649 284 D CB -1.247 39.633 40.800 0.133 0.000 1.050 284 D HN 0.500 nan 8.370 nan 0.000 0.425 285 I N -4.464 115.860 120.570 -0.409 0.000 2.969 285 I HA 0.551 4.718 4.170 -0.004 0.000 0.307 285 I C -0.697 175.289 176.117 -0.217 0.000 1.149 285 I CA -1.385 59.794 61.300 -0.201 0.000 1.008 285 I CB 1.577 39.478 38.000 -0.165 0.000 1.232 285 I HN -0.330 nan 8.210 nan 0.000 0.435 286 Y N 3.947 124.220 120.300 -0.045 0.000 2.313 286 Y HA 0.736 5.283 4.550 -0.005 0.000 0.332 286 Y C -0.006 175.853 175.900 -0.069 0.000 1.071 286 Y CA -0.185 57.882 58.100 -0.055 0.000 1.169 286 Y CB 1.469 39.946 38.460 0.028 0.000 1.192 286 Y HN 0.476 nan 8.280 nan 0.000 0.487 287 I N 0.624 121.206 120.570 0.021 0.000 3.195 287 I HA 0.582 4.749 4.170 -0.004 0.000 0.313 287 I C -0.131 175.962 176.117 -0.040 0.000 1.237 287 I CA -1.088 60.201 61.300 -0.018 0.000 0.963 287 I CB 2.049 39.998 38.000 -0.085 0.000 1.278 287 I HN 0.675 nan 8.210 nan 0.000 0.460 288 G N 2.090 110.850 108.800 -0.067 0.000 2.365 288 G HA2 0.503 4.460 3.960 -0.004 0.000 0.249 288 G HA3 0.503 4.460 3.960 -0.004 0.000 0.249 288 G C -0.738 174.087 174.900 -0.124 0.000 1.288 288 G CA 0.260 45.318 45.100 -0.069 0.000 0.887 288 G HN 0.620 nan 8.290 nan 0.000 0.524 289 T N 2.203 116.720 114.554 -0.063 0.000 2.894 289 T HA 0.524 4.871 4.350 -0.004 0.000 0.309 289 T C -3.066 171.584 174.700 -0.084 0.000 1.208 289 T CA -1.429 60.633 62.100 -0.062 0.000 1.016 289 T CB 2.354 71.245 68.868 0.039 0.000 1.192 289 T HN 0.230 nan 8.240 nan 0.000 0.491 290 P HA 0.435 nan 4.420 nan 0.000 0.262 290 P C -1.076 176.198 177.300 -0.043 0.000 1.182 290 P CA 0.107 63.083 63.100 -0.206 0.000 0.761 290 P CB 0.201 31.655 31.700 -0.410 0.000 0.795 291 A N 3.521 126.353 122.820 0.019 0.000 2.606 291 A HA 0.628 4.945 4.320 -0.004 0.000 0.293 291 A C -1.090 176.519 177.584 0.042 0.000 1.082 291 A CA -0.681 51.371 52.037 0.025 0.000 0.685 291 A CB 0.971 19.991 19.000 0.033 0.000 1.284 291 A HN 0.394 nan 8.150 nan 0.000 0.408 292 I N 2.251 122.840 120.570 0.032 0.000 2.325 292 I HA 0.292 4.459 4.170 -0.004 0.000 0.291 292 I C -0.709 175.432 176.117 0.041 0.000 1.019 292 I CA -0.382 60.940 61.300 0.036 0.000 1.302 292 I CB 0.858 38.873 38.000 0.025 0.000 1.401 292 I HN 0.335 nan 8.210 nan 0.000 0.485 293 I N 5.569 126.168 120.570 0.049 0.000 2.378 293 I HA 0.620 4.787 4.170 -0.004 0.000 0.291 293 I C 0.562 176.707 176.117 0.047 0.000 0.992 293 I CA -0.123 61.209 61.300 0.053 0.000 1.154 293 I CB 1.017 39.056 38.000 0.065 0.000 1.315 293 I HN 0.673 nan 8.210 nan 0.000 0.448 294 G N 3.050 111.877 108.800 0.044 0.000 3.021 294 G HA2 0.483 4.440 3.960 -0.004 0.000 0.290 294 G HA3 0.483 4.440 3.960 -0.004 0.000 0.290 294 G C 0.615 175.538 174.900 0.038 0.000 1.291 294 G CA -0.024 45.098 45.100 0.038 0.000 0.834 294 G HN 0.606 nan 8.290 nan 0.000 0.564 295 G N -0.935 107.883 108.800 0.030 0.000 2.470 295 G HA2 0.045 4.003 3.960 -0.004 0.000 0.220 295 G HA3 0.045 4.003 3.960 -0.004 0.000 0.220 295 G C 1.442 176.353 174.900 0.019 0.000 1.121 295 G CA 2.204 47.319 45.100 0.026 0.000 0.766 295 G HN 1.129 nan 8.290 nan 0.000 0.553 296 T N -2.816 111.747 114.554 0.015 0.000 3.086 296 T HA 0.496 4.843 4.350 -0.004 0.000 0.250 296 T C 1.283 175.997 174.700 0.023 0.000 1.074 296 T CA 0.823 62.926 62.100 0.005 0.000 0.988 296 T CB 0.549 69.415 68.868 -0.003 0.000 0.988 296 T HN 1.291 nan 8.240 nan 0.000 0.530 297 G N 1.559 110.384 108.800 0.043 0.000 2.501 297 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.213 297 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.213 297 G C -0.871 174.067 174.900 0.063 0.000 1.158 297 G CA -0.508 44.633 45.100 0.067 0.000 1.079 297 G HN 0.682 nan 8.290 nan 0.000 0.586 298 L N 1.199 122.464 121.223 0.071 0.000 2.433 298 L HA 0.490 4.828 4.340 -0.004 0.000 0.275 298 L C 1.624 178.514 176.870 0.032 0.000 1.128 298 L CA -0.334 54.539 54.840 0.055 0.000 0.875 298 L CB 0.630 42.725 42.059 0.061 0.000 1.171 298 L HN 0.570 nan 8.230 nan 0.000 0.463 299 K N 3.449 123.864 120.400 0.026 0.000 2.067 299 K HA 0.042 4.360 4.320 -0.004 0.000 0.203 299 K C -0.093 176.510 176.600 0.005 0.000 1.048 299 K CA 0.978 57.273 56.287 0.014 0.000 0.954 299 K CB -0.027 32.482 32.500 0.015 0.000 0.737 299 K HN 0.832 nan 8.250 nan 0.000 0.444 300 Q N -0.603 119.200 119.800 0.006 0.000 2.527 300 Q HA 0.403 4.740 4.340 -0.004 0.000 0.280 300 Q C -1.067 174.930 176.000 -0.005 0.000 0.977 300 Q CA -0.552 55.248 55.803 -0.005 0.000 0.837 300 Q CB 1.042 29.773 28.738 -0.010 0.000 1.454 300 Q HN -0.071 nan 8.270 nan 0.000 0.387 301 I N 2.096 122.658 120.570 -0.014 0.000 2.474 301 I HA 0.296 4.463 4.170 -0.004 0.000 0.287 301 I C -0.242 175.857 176.117 -0.030 0.000 1.048 301 I CA -0.558 60.734 61.300 -0.013 0.000 1.383 301 I CB 0.755 38.748 38.000 -0.012 0.000 1.412 301 I HN 0.497 nan 8.210 nan 0.000 0.531 302 I N 5.679 126.229 120.570 -0.033 0.000 2.382 302 I HA 0.186 4.353 4.170 -0.004 0.000 0.286 302 I C 0.130 176.195 176.117 -0.086 0.000 1.002 302 I CA -0.492 60.771 61.300 -0.062 0.000 1.135 302 I CB 1.463 39.431 38.000 -0.053 0.000 1.288 302 I HN 0.586 nan 8.210 nan 0.000 0.448 303 E N 5.529 125.625 120.200 -0.173 0.000 2.104 303 E HA 0.087 4.435 4.350 -0.004 0.000 0.278 303 E C -0.110 176.360 176.600 -0.217 0.000 1.127 303 E CA -0.188 55.994 56.400 -0.364 0.000 0.897 303 E CB 0.753 30.114 29.700 -0.566 0.000 1.043 303 E HN 0.551 nan 8.360 nan 0.000 0.410 304 S N 5.719 121.394 115.700 -0.041 0.000 2.544 304 S HA 0.071 4.539 4.470 -0.004 0.000 0.290 304 S C -1.904 172.712 174.600 0.026 0.000 1.276 304 S CA -1.251 56.952 58.200 0.005 0.000 1.075 304 S CB 0.547 63.768 63.200 0.035 0.000 0.849 304 S HN 0.469 nan 8.310 nan 0.000 0.494 305 P HA 0.127 nan 4.420 nan 0.000 0.235 305 P C -0.369 176.968 177.300 0.061 0.000 1.765 305 P CA -0.122 62.983 63.100 0.008 0.000 1.034 305 P CB -0.360 31.338 31.700 -0.003 0.000 1.984 306 L N 1.017 122.309 121.223 0.114 0.000 2.506 306 L HA 0.025 4.362 4.340 -0.004 0.000 0.281 306 L C 1.645 178.575 176.870 0.100 0.000 1.228 306 L CA -0.041 54.888 54.840 0.150 0.000 0.850 306 L CB -0.063 42.133 42.059 0.228 0.000 1.110 306 L HN 0.291 nan 8.230 nan 0.000 0.496 307 S N 1.853 117.610 115.700 0.095 0.000 2.580 307 S HA 0.139 4.606 4.470 -0.004 0.000 0.266 307 S C 1.191 175.813 174.600 0.037 0.000 1.354 307 S CA -0.159 58.077 58.200 0.059 0.000 1.008 307 S CB 1.202 64.437 63.200 0.059 0.000 0.898 307 S HN 0.707 nan 8.310 nan 0.000 0.555 308 A N 1.344 124.174 122.820 0.018 0.000 1.908 308 A HA -0.125 4.192 4.320 -0.004 0.000 0.218 308 A C 1.818 179.389 177.584 -0.022 0.000 1.181 308 A CA 1.942 53.981 52.037 0.003 0.000 0.627 308 A CB -1.269 17.730 19.000 -0.001 0.000 0.818 308 A HN 0.896 nan 8.150 nan 0.000 0.445 309 D N -0.293 120.088 120.400 -0.031 0.000 2.104 309 D HA -0.140 4.497 4.640 -0.004 0.000 0.194 309 D C 1.948 178.153 176.300 -0.160 0.000 0.994 309 D CA 1.603 55.558 54.000 -0.075 0.000 0.830 309 D CB -0.453 40.314 40.800 -0.054 0.000 0.959 309 D HN 0.664 nan 8.370 nan 0.000 0.452 310 E N -0.237 119.883 120.200 -0.133 0.000 2.110 310 E HA -0.141 4.206 4.350 -0.004 0.000 0.193 310 E C 2.024 178.520 176.600 -0.174 0.000 0.988 310 E CA 0.265 56.514 56.400 -0.250 0.000 0.804 310 E CB -0.057 29.694 29.700 0.084 0.000 0.745 310 E HN 0.106 nan 8.360 nan 0.000 0.458 311 L N 1.489 122.703 121.223 -0.016 0.000 2.141 311 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 311 L C 2.093 178.952 176.870 -0.019 0.000 1.094 311 L CA 1.653 56.522 54.840 0.048 0.000 0.763 311 L CB -0.162 41.943 42.059 0.077 0.000 0.908 311 L HN -0.093 nan 8.230 nan 0.000 0.437 312 K N -0.164 120.191 120.400 -0.075 0.000 2.026 312 K HA -0.206 4.111 4.320 -0.004 0.000 0.208 312 K C 2.092 178.615 176.600 -0.128 0.000 1.048 312 K CA 1.608 57.846 56.287 -0.082 0.000 0.929 312 K CB -0.019 32.430 32.500 -0.085 0.000 0.713 312 K HN 0.359 nan 8.250 nan 0.000 0.439 313 K N 0.327 120.566 120.400 -0.269 0.000 2.044 313 K HA -0.218 4.099 4.320 -0.004 0.000 0.210 313 K C 2.181 178.698 176.600 -0.139 0.000 1.049 313 K CA 1.972 58.043 56.287 -0.359 0.000 0.927 313 K CB -0.254 31.677 32.500 -0.947 0.000 0.713 313 K HN 0.132 nan 8.250 nan 0.000 0.443 314 M N 1.644 121.217 119.600 -0.046 0.000 2.086 314 M HA -0.214 4.264 4.480 -0.004 0.000 0.261 314 M C 1.922 178.250 176.300 0.047 0.000 1.067 314 M CA 1.770 57.167 55.300 0.162 0.000 1.116 314 M CB -0.096 32.612 32.600 0.181 0.000 1.348 314 M HN 0.067 nan 8.290 nan 0.000 0.407 315 Q N -0.250 119.561 119.800 0.018 0.000 2.119 315 Q HA -0.160 4.177 4.340 -0.004 0.000 0.201 315 Q C 1.690 177.687 176.000 -0.005 0.000 0.972 315 Q CA 1.486 57.294 55.803 0.008 0.000 0.847 315 Q CB -0.208 28.537 28.738 0.011 0.000 0.903 315 Q HN 0.559 nan 8.270 nan 0.000 0.433 316 D N 0.020 120.411 120.400 -0.015 0.000 2.084 316 D HA -0.142 4.495 4.640 -0.004 0.000 0.194 316 D C 1.947 178.244 176.300 -0.005 0.000 0.990 316 D CA 1.203 55.193 54.000 -0.017 0.000 0.826 316 D CB -0.449 40.332 40.800 -0.031 0.000 0.971 316 D HN 0.015 nan 8.370 nan 0.000 0.453 317 S N -0.056 115.651 115.700 0.013 0.000 2.359 317 S HA -0.228 4.240 4.470 -0.004 0.000 0.223 317 S C 2.036 176.640 174.600 0.006 0.000 1.039 317 S CA 1.875 60.092 58.200 0.027 0.000 1.042 317 S CB -0.341 62.906 63.200 0.079 0.000 0.915 317 S HN 0.287 nan 8.310 nan 0.000 0.439 318 A N 1.214 124.032 122.820 -0.003 0.000 1.940 318 A HA 0.123 4.440 4.320 -0.004 0.000 0.219 318 A C 2.437 180.002 177.584 -0.032 0.000 1.176 318 A CA 1.991 54.012 52.037 -0.026 0.000 0.631 318 A CB -1.336 17.643 19.000 -0.035 0.000 0.814 318 A HN 0.748 nan 8.150 nan 0.000 0.446 319 A N -0.205 122.601 122.820 -0.023 0.000 1.877 319 A HA -0.135 4.182 4.320 -0.004 0.000 0.216 319 A C 2.471 180.039 177.584 -0.027 0.000 1.186 319 A CA 2.693 54.715 52.037 -0.026 0.000 0.620 319 A CB -1.427 17.562 19.000 -0.019 0.000 0.822 319 A HN 0.774 nan 8.150 nan 0.000 0.443 320 T N -1.652 112.890 114.554 -0.021 0.000 2.857 320 T HA -0.055 4.292 4.350 -0.004 0.000 0.266 320 T C 1.907 176.592 174.700 -0.025 0.000 1.048 320 T CA 1.162 63.250 62.100 -0.020 0.000 1.139 320 T CB -0.595 68.265 68.868 -0.013 0.000 0.874 320 T HN 0.325 nan 8.240 nan 0.000 0.455 321 L N 0.202 121.409 121.223 -0.026 0.000 2.042 321 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 321 L C 2.813 179.648 176.870 -0.059 0.000 1.076 321 L CA 1.687 56.507 54.840 -0.033 0.000 0.749 321 L CB -0.386 41.655 42.059 -0.029 0.000 0.893 321 L HN 0.136 nan 8.230 nan 0.000 0.432 322 K N 0.356 120.715 120.400 -0.069 0.000 2.063 322 K HA -0.250 4.068 4.320 -0.004 0.000 0.208 322 K C 2.156 178.708 176.600 -0.081 0.000 1.048 322 K CA 1.468 57.698 56.287 -0.095 0.000 0.928 322 K CB -0.271 32.182 32.500 -0.079 0.000 0.713 322 K HN 0.321 nan 8.250 nan 0.000 0.442 323 K N 0.923 121.292 120.400 -0.053 0.000 2.026 323 K HA -0.090 4.227 4.320 -0.004 0.000 0.208 323 K C 2.001 178.579 176.600 -0.037 0.000 1.048 323 K CA 1.150 57.414 56.287 -0.039 0.000 0.929 323 K CB -0.112 32.372 32.500 -0.027 0.000 0.713 323 K HN -0.064 nan 8.250 nan 0.000 0.439 324 V N 2.611 122.503 119.914 -0.035 0.000 2.427 324 V HA -0.219 3.898 4.120 -0.004 0.000 0.248 324 V C 2.467 178.539 176.094 -0.037 0.000 1.051 324 V CA 1.171 63.455 62.300 -0.028 0.000 1.048 324 V CB -0.443 31.369 31.823 -0.020 0.000 0.666 324 V HN 0.387 nan 8.190 nan 0.000 0.456 325 L N 0.555 121.739 121.223 -0.065 0.000 2.042 325 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 325 L C 2.267 179.087 176.870 -0.083 0.000 1.076 325 L CA 2.130 56.913 54.840 -0.096 0.000 0.749 325 L CB -0.788 41.158 42.059 -0.190 0.000 0.893 325 L HN 0.439 nan 8.230 nan 0.000 0.432 326 N N 0.112 118.764 118.700 -0.080 0.000 2.250 326 N HA -0.149 4.588 4.740 -0.004 0.000 0.181 326 N C 1.364 176.865 175.510 -0.015 0.000 1.017 326 N CA 1.215 54.236 53.050 -0.048 0.000 0.866 326 N CB -0.089 38.367 38.487 -0.052 0.000 0.985 326 N HN 0.391 nan 8.380 nan 0.000 0.429 327 D N 0.619 121.011 120.400 -0.014 0.000 2.123 327 D HA -0.098 4.539 4.640 -0.004 0.000 0.196 327 D C 1.937 178.242 176.300 0.009 0.000 0.992 327 D CA 1.087 55.086 54.000 -0.001 0.000 0.833 327 D CB -0.630 40.167 40.800 -0.004 0.000 0.954 327 D HN 0.288 nan 8.370 nan 0.000 0.455 328 G N 0.570 109.375 108.800 0.008 0.000 2.446 328 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.217 328 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.217 328 G C 1.553 176.481 174.900 0.047 0.000 1.168 328 G CA 0.341 45.456 45.100 0.024 0.000 0.771 328 G HN 0.174 nan 8.290 nan 0.000 0.551 329 L N 1.070 122.322 121.223 0.048 0.000 2.156 329 L HA 0.246 4.583 4.340 -0.004 0.000 0.208 329 L C 3.147 180.058 176.870 0.068 0.000 1.095 329 L CA 1.342 56.234 54.840 0.085 0.000 0.770 329 L CB -0.769 41.345 42.059 0.092 0.000 0.914 329 L HN 0.285 nan 8.230 nan 0.000 0.439 330 A N -0.826 122.019 122.820 0.042 0.000 1.898 330 A HA -0.198 4.119 4.320 -0.004 0.000 0.216 330 A C 2.282 179.883 177.584 0.028 0.000 1.181 330 A CA 1.544 53.600 52.037 0.033 0.000 0.620 330 A CB -0.430 18.583 19.000 0.021 0.000 0.819 330 A HN 0.373 nan 8.150 nan 0.000 0.442 331 E N -0.118 120.098 120.200 0.026 0.000 2.106 331 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 331 E C 1.709 178.323 176.600 0.023 0.000 0.984 331 E CA 1.108 57.520 56.400 0.021 0.000 0.806 331 E CB -0.464 29.248 29.700 0.019 0.000 0.750 331 E HN 0.384 nan 8.360 nan 0.000 0.458 332 L N 1.454 122.699 121.223 0.037 0.000 2.131 332 L HA -0.107 4.230 4.340 -0.004 0.000 0.210 332 L C 1.842 178.721 176.870 0.014 0.000 1.092 332 L CA 2.180 57.039 54.840 0.033 0.000 0.759 332 L CB -0.514 41.589 42.059 0.074 0.000 0.903 332 L HN 0.374 nan 8.230 nan 0.000 0.435 333 E N -1.421 118.794 120.200 0.024 0.000 2.465 333 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 333 E C 0.336 176.939 176.600 0.005 0.000 1.053 333 E CA -0.140 56.266 56.400 0.010 0.000 0.869 333 E CB -0.682 29.031 29.700 0.021 0.000 0.977 333 E HN 0.591 nan 8.360 nan 0.000 0.483 334 N N 2.141 120.845 118.700 0.007 0.000 2.508 334 N HA 0.013 4.750 4.740 -0.004 0.000 0.253 334 N C -0.417 175.091 175.510 -0.002 0.000 1.145 334 N CA -0.262 52.791 53.050 0.004 0.000 0.973 334 N CB 0.373 38.864 38.487 0.006 0.000 1.305 334 N HN -0.027 nan 8.380 nan 0.000 0.506 335 K N 0.000 120.397 120.400 -0.006 0.000 2.780 335 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 335 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 335 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543