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 2ojw_1_C DATA FIRST_RESID -1 DATA SEQUENCE LYFQSMASSH LNKGIKQVYM SLPQGEKVQA MYIWIDGTGE GLRCKTRTLD DATA SEQUENCE SEPKCVEELP EWNFDGSSTL QSEGSNSDMY LVPAAMFRDP FRKDPNKLVL DATA SEQUENCE CEVFKYNRRP AETNLRHTCK RIMDMVSNQH PWFGMEQEYT LMGTDGHPFG DATA SEQUENCE WPSNGFPGPQ GPYYCGVGAD RAYGRDIVEA HYRACLYAGV KIAGTNAEVM DATA SEQUENCE PAQWEFQIGP CEGISMGDHL WVARFILHRV CEDFGVIATF DPKPIPGNWN DATA SEQUENCE GAGCHTNFST KAMREENGLK YIEEAIEKLS KRHQYHIRAY DPKGGLDNAR DATA SEQUENCE RLTGXXXTSN INDFSAGVAN RSASIRIPRT VGQEKKGYFE DRRPSANCDP DATA SEQUENCE FSVTEALIRT CLLNETG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.411 176.870 -0.764 0.000 1.165 -1 L CA 0.000 54.584 54.840 -0.426 0.000 0.813 -1 L CB 0.000 41.818 42.059 -0.401 0.000 0.961 0 Y N 2.163 122.206 120.300 -0.428 0.000 2.462 0 Y HA 0.892 5.441 4.550 -0.001 0.000 0.346 0 Y C -0.291 175.324 175.900 -0.476 0.000 0.976 0 Y CA -1.049 56.864 58.100 -0.312 0.000 1.044 0 Y CB 2.344 40.714 38.460 -0.150 0.000 1.230 0 Y HN 0.665 nan 8.280 nan 0.000 0.455 1 F N 0.344 120.345 119.950 0.085 0.000 2.541 1 F HA 0.487 5.015 4.527 0.001 0.000 0.331 1 F C -0.021 175.804 175.800 0.041 0.000 1.057 1 F CA -1.291 56.731 58.000 0.038 0.000 0.975 1 F CB 1.396 40.397 39.000 0.002 0.000 1.246 1 F HN 0.435 nan 8.300 nan 0.000 0.484 2 Q N 0.063 119.983 119.800 0.200 0.000 2.382 2 Q HA 0.477 4.817 4.340 -0.001 0.000 0.229 2 Q C -0.556 175.511 176.000 0.111 0.000 1.006 2 Q CA -0.623 55.251 55.803 0.118 0.000 0.916 2 Q CB 1.269 30.051 28.738 0.074 0.000 1.235 2 Q HN 0.495 nan 8.270 nan 0.000 0.512 3 S N 0.655 116.397 115.700 0.070 0.000 2.473 3 S HA 0.406 4.875 4.470 -0.001 0.000 0.307 3 S C -0.008 174.621 174.600 0.048 0.000 1.094 3 S CA -0.797 57.432 58.200 0.048 0.000 1.070 3 S CB 0.908 64.129 63.200 0.035 0.000 1.019 3 S HN 0.770 nan 8.310 nan 0.000 0.480 4 M N 5.204 124.828 119.600 0.039 0.000 2.447 4 M HA 0.336 4.816 4.480 -0.001 0.000 0.264 4 M C 1.863 178.219 176.300 0.093 0.000 1.095 4 M CA 1.289 56.630 55.300 0.068 0.000 1.125 4 M CB -0.961 31.637 32.600 -0.002 0.000 1.389 4 M HN 0.838 nan 8.290 nan 0.000 0.459 5 A N -1.010 121.828 122.820 0.030 0.000 1.883 5 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 5 A C 2.273 179.908 177.584 0.085 0.000 1.186 5 A CA 2.330 54.385 52.037 0.030 0.000 0.624 5 A CB -1.162 17.838 19.000 -0.000 0.000 0.822 5 A HN 0.498 nan 8.150 nan 0.000 0.444 6 S N 0.339 116.073 115.700 0.057 0.000 2.370 6 S HA -0.182 4.287 4.470 -0.001 0.000 0.226 6 S C 2.303 176.929 174.600 0.043 0.000 1.033 6 S CA 1.815 60.035 58.200 0.033 0.000 1.011 6 S CB -0.473 62.728 63.200 0.002 0.000 0.852 6 S HN 0.921 nan 8.310 nan 0.000 0.457 7 S N 0.783 116.531 115.700 0.080 0.000 2.447 7 S HA -0.106 4.364 4.470 -0.001 0.000 0.233 7 S C 1.203 175.789 174.600 -0.024 0.000 1.006 7 S CA 1.032 59.256 58.200 0.040 0.000 0.957 7 S CB -0.517 62.724 63.200 0.068 0.000 0.773 7 S HN 0.596 nan 8.310 nan 0.000 0.507 8 H N 0.606 119.680 119.070 0.007 0.000 2.539 8 H HA 0.468 5.023 4.556 -0.001 0.000 0.269 8 H C 0.411 175.740 175.328 0.002 0.000 0.980 8 H CA -0.338 55.715 56.048 0.009 0.000 1.152 8 H CB -0.202 29.567 29.762 0.011 0.000 1.407 8 H HN 0.321 nan 8.280 nan 0.000 0.564 9 L N 0.982 122.249 121.223 0.074 0.000 2.483 9 L HA -0.031 4.309 4.340 -0.001 0.000 0.275 9 L C 1.022 177.898 176.870 0.011 0.000 1.220 9 L CA -0.113 54.749 54.840 0.036 0.000 0.833 9 L CB 0.292 42.360 42.059 0.014 0.000 1.102 9 L HN 0.318 nan 8.230 nan 0.000 0.490 10 N N 2.156 120.866 118.700 0.016 0.000 2.416 10 N HA -0.020 4.720 4.740 -0.001 0.000 0.265 10 N C 0.458 175.969 175.510 0.001 0.000 1.195 10 N CA -0.006 53.050 53.050 0.008 0.000 0.943 10 N CB 0.867 39.366 38.487 0.020 0.000 1.115 10 N HN 0.455 nan 8.380 nan 0.000 0.481 11 K N 2.588 122.975 120.400 -0.021 0.000 2.366 11 K HA 0.007 4.327 4.320 -0.001 0.000 0.198 11 K C 1.615 178.204 176.600 -0.018 0.000 1.044 11 K CA 0.434 56.700 56.287 -0.035 0.000 0.973 11 K CB -0.110 32.344 32.500 -0.076 0.000 0.767 11 K HN 0.613 nan 8.250 nan 0.000 0.475 12 G N 1.720 110.514 108.800 -0.009 0.000 2.408 12 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 12 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 12 G C 1.650 176.559 174.900 0.015 0.000 1.150 12 G CA 0.241 45.339 45.100 -0.004 0.000 0.776 12 G HN 0.159 nan 8.290 nan 0.000 0.542 13 I N 0.528 121.121 120.570 0.039 0.000 2.127 13 I HA -0.217 3.952 4.170 -0.001 0.000 0.241 13 I C 2.697 178.922 176.117 0.180 0.000 1.075 13 I CA 1.630 62.986 61.300 0.094 0.000 1.334 13 I CB -0.259 37.815 38.000 0.125 0.000 1.040 13 I HN 0.140 nan 8.210 nan 0.000 0.405 14 K N 0.791 121.268 120.400 0.128 0.000 2.044 14 K HA -0.312 4.008 4.320 -0.001 0.000 0.210 14 K C 2.253 178.927 176.600 0.122 0.000 1.049 14 K CA 2.021 58.385 56.287 0.128 0.000 0.927 14 K CB -0.129 32.391 32.500 0.034 0.000 0.713 14 K HN 0.124 nan 8.250 nan 0.000 0.443 15 Q N 0.652 120.484 119.800 0.054 0.000 2.181 15 Q HA -0.107 4.233 4.340 -0.001 0.000 0.205 15 Q C 1.769 177.785 176.000 0.026 0.000 0.980 15 Q CA 1.483 57.302 55.803 0.027 0.000 0.862 15 Q CB -0.074 28.661 28.738 -0.005 0.000 0.905 15 Q HN 0.216 nan 8.270 nan 0.000 0.429 16 V N -0.225 119.695 119.914 0.011 0.000 2.307 16 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 16 V C 1.696 177.749 176.094 -0.069 0.000 1.045 16 V CA 1.879 64.139 62.300 -0.068 0.000 1.024 16 V CB -0.755 30.977 31.823 -0.151 0.000 0.651 16 V HN 0.389 nan 8.190 nan 0.000 0.449 17 Y N -1.108 119.188 120.300 -0.007 0.000 2.181 17 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 17 Y C 2.583 178.483 175.900 -0.000 0.000 1.146 17 Y CA 1.326 59.425 58.100 -0.002 0.000 1.164 17 Y CB -0.396 38.064 38.460 -0.001 0.000 0.982 17 Y HN 0.143 nan 8.280 nan 0.000 0.515 18 M N -0.862 118.830 119.600 0.153 0.000 2.539 18 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 18 M C 1.897 178.228 176.300 0.050 0.000 1.069 18 M CA 1.074 56.425 55.300 0.085 0.000 1.081 18 M CB -1.128 31.506 32.600 0.057 0.000 1.412 18 M HN 0.097 nan 8.290 nan 0.000 0.482 19 S N 0.236 115.957 115.700 0.035 0.000 2.461 19 S HA 0.160 4.629 4.470 -0.001 0.000 0.228 19 S C 0.915 175.524 174.600 0.015 0.000 1.005 19 S CA -0.063 58.144 58.200 0.013 0.000 0.942 19 S CB -0.109 63.086 63.200 -0.008 0.000 0.776 19 S HN 0.389 nan 8.310 nan 0.000 0.514 20 L N 3.870 125.110 121.223 0.027 0.000 2.559 20 L HA 0.119 4.459 4.340 -0.001 0.000 0.274 20 L C -1.939 174.950 176.870 0.031 0.000 1.205 20 L CA -1.342 53.515 54.840 0.028 0.000 0.907 20 L CB -0.290 41.800 42.059 0.051 0.000 1.153 20 L HN 0.078 nan 8.230 nan 0.000 0.490 21 P HA -0.029 nan 4.420 nan 0.000 0.267 21 P C -0.196 177.122 177.300 0.030 0.000 1.205 21 P CA -0.251 62.864 63.100 0.025 0.000 0.765 21 P CB 0.708 32.419 31.700 0.018 0.000 0.828 22 Q N 2.472 122.293 119.800 0.034 0.000 2.354 22 Q HA 0.208 4.548 4.340 -0.001 0.000 0.203 22 Q C 0.848 176.866 176.000 0.030 0.000 0.933 22 Q CA 0.570 56.395 55.803 0.037 0.000 0.901 22 Q CB -0.066 28.697 28.738 0.042 0.000 1.007 22 Q HN 0.609 nan 8.270 nan 0.000 0.495 23 G N 2.040 110.855 108.800 0.025 0.000 2.464 23 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.216 23 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.216 23 G C 0.141 175.052 174.900 0.018 0.000 1.186 23 G CA 0.022 45.133 45.100 0.020 0.000 1.010 23 G HN 0.432 nan 8.290 nan 0.000 0.585 24 E N 0.182 120.391 120.200 0.014 0.000 2.318 24 E HA 0.216 4.566 4.350 -0.001 0.000 0.193 24 E C 0.734 177.341 176.600 0.011 0.000 0.998 24 E CA 0.340 56.747 56.400 0.011 0.000 0.859 24 E CB 0.097 29.802 29.700 0.007 0.000 0.812 24 E HN 0.298 nan 8.360 nan 0.000 0.492 25 K N 1.448 121.856 120.400 0.013 0.000 2.126 25 K HA 0.371 4.691 4.320 -0.001 0.000 0.257 25 K C -0.343 176.269 176.600 0.019 0.000 1.007 25 K CA -0.611 55.682 56.287 0.011 0.000 0.928 25 K CB 2.072 34.578 32.500 0.009 0.000 1.013 25 K HN -0.083 nan 8.250 nan 0.000 0.473 26 V N 2.040 121.965 119.914 0.018 0.000 2.656 26 V HA 0.234 4.354 4.120 -0.001 0.000 0.307 26 V C -0.356 175.760 176.094 0.037 0.000 1.051 26 V CA -0.977 61.341 62.300 0.031 0.000 0.893 26 V CB 1.823 33.661 31.823 0.025 0.000 0.999 26 V HN 0.603 nan 8.190 nan 0.000 0.426 27 Q N 2.431 122.267 119.800 0.060 0.000 2.256 27 Q HA 0.741 5.080 4.340 -0.001 0.000 0.254 27 Q C -0.264 175.802 176.000 0.111 0.000 0.916 27 Q CA -0.320 55.532 55.803 0.080 0.000 0.932 27 Q CB 1.921 30.717 28.738 0.097 0.000 1.207 27 Q HN 0.929 nan 8.270 nan 0.000 0.426 28 A N 3.329 126.232 122.820 0.139 0.000 2.311 28 A HA 0.502 4.822 4.320 -0.001 0.000 0.306 28 A C -0.885 176.909 177.584 0.350 0.000 1.189 28 A CA -0.647 51.524 52.037 0.223 0.000 0.791 28 A CB 0.683 19.846 19.000 0.272 0.000 1.172 28 A HN 0.839 nan 8.150 nan 0.000 0.481 29 M N 3.746 123.533 119.600 0.311 0.000 2.077 29 M HA 0.477 4.957 4.480 -0.001 0.000 0.348 29 M C -1.634 174.886 176.300 0.366 0.000 1.252 29 M CA -0.319 55.184 55.300 0.337 0.000 1.096 29 M CB 0.079 32.812 32.600 0.222 0.000 1.568 29 M HN 0.631 nan 8.290 nan 0.000 0.456 30 Y N 5.341 125.798 120.300 0.263 0.000 2.319 30 Y HA 0.498 5.047 4.550 -0.001 0.000 0.328 30 Y C -0.139 175.897 175.900 0.226 0.000 1.133 30 Y CA -0.412 57.859 58.100 0.286 0.000 1.265 30 Y CB 0.700 39.436 38.460 0.460 0.000 1.218 30 Y HN 0.557 nan 8.280 nan 0.000 0.508 31 I N 3.410 124.123 120.570 0.238 0.000 2.545 31 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 31 I C -1.152 175.070 176.117 0.175 0.000 1.040 31 I CA -0.669 60.594 61.300 -0.063 0.000 1.068 31 I CB 1.653 39.407 38.000 -0.410 0.000 1.251 31 I HN 0.760 nan 8.210 nan 0.000 0.424 32 W N 5.349 126.512 121.300 -0.228 0.000 3.025 32 W HA 0.772 5.432 4.660 -0.000 0.000 0.343 32 W C -2.226 174.119 176.519 -0.290 0.000 1.246 32 W CA -1.000 56.197 57.345 -0.248 0.000 1.178 32 W CB 0.392 29.699 29.460 -0.256 0.000 1.463 32 W HN 0.108 nan 8.180 nan 0.000 0.578 33 I N 3.388 123.881 120.570 -0.128 0.000 2.365 33 I HA 0.165 4.334 4.170 -0.001 0.000 0.291 33 I C 0.398 176.485 176.117 -0.051 0.000 1.004 33 I CA -0.250 60.894 61.300 -0.259 0.000 1.311 33 I CB 0.614 38.372 38.000 -0.403 0.000 1.401 33 I HN 0.507 nan 8.210 nan 0.000 0.491 34 D N 4.331 124.669 120.400 -0.104 0.000 2.478 34 D HA 0.162 4.802 4.640 -0.001 0.000 0.274 34 D C 1.383 177.707 176.300 0.040 0.000 1.234 34 D CA -0.472 53.532 54.000 0.007 0.000 1.069 34 D CB 0.299 41.056 40.800 -0.071 0.000 1.113 34 D HN 0.519 nan 8.370 nan 0.000 0.571 35 G N -1.888 106.950 108.800 0.063 0.000 2.509 35 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 35 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 35 G C 1.343 176.267 174.900 0.039 0.000 1.124 35 G CA 1.329 46.466 45.100 0.060 0.000 0.776 35 G HN 0.698 nan 8.290 nan 0.000 0.547 36 T N -3.043 111.525 114.554 0.023 0.000 3.088 36 T HA 0.332 4.681 4.350 -0.001 0.000 0.259 36 T C 2.085 176.814 174.700 0.049 0.000 1.122 36 T CA 0.983 63.100 62.100 0.028 0.000 1.095 36 T CB -0.043 68.832 68.868 0.011 0.000 0.930 36 T HN 1.231 nan 8.240 nan 0.000 0.508 37 G N 0.975 109.802 108.800 0.046 0.000 2.184 37 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 37 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 37 G C 0.677 175.667 174.900 0.150 0.000 0.975 37 G CA 0.604 45.752 45.100 0.080 0.000 0.642 37 G HN 0.592 nan 8.290 nan 0.000 0.536 38 E N -0.666 119.614 120.200 0.132 0.000 2.441 38 E HA 0.265 4.615 4.350 -0.001 0.000 0.212 38 E C 1.430 178.132 176.600 0.169 0.000 0.840 38 E CA 0.259 56.797 56.400 0.229 0.000 1.143 38 E CB 0.791 30.591 29.700 0.167 0.000 1.153 38 E HN 0.442 nan 8.360 nan 0.000 0.539 39 G N 1.424 110.235 108.800 0.019 0.000 2.377 39 G HA2 0.537 4.497 3.960 -0.001 0.000 0.299 39 G HA3 0.537 4.497 3.960 -0.001 0.000 0.299 39 G C -0.607 174.207 174.900 -0.143 0.000 1.150 39 G CA -0.419 44.639 45.100 -0.070 0.000 0.847 39 G HN -0.079 nan 8.290 nan 0.000 0.501 40 L N 1.900 123.039 121.223 -0.140 0.000 2.334 40 L HA 0.658 4.998 4.340 -0.001 0.000 0.275 40 L C 0.221 176.878 176.870 -0.355 0.000 1.036 40 L CA -0.968 53.751 54.840 -0.202 0.000 0.807 40 L CB 1.633 43.743 42.059 0.085 0.000 1.231 40 L HN 0.349 nan 8.230 nan 0.000 0.438 41 R N 1.469 121.544 120.500 -0.708 0.000 2.795 41 R HA 0.759 5.099 4.340 -0.001 0.000 0.275 41 R C -1.264 174.335 176.300 -1.169 0.000 0.981 41 R CA -0.621 54.862 56.100 -1.028 0.000 0.917 41 R CB 2.002 31.357 30.300 -1.576 0.000 1.202 41 R HN 0.867 nan 8.270 nan 0.000 0.469 42 C N -0.734 118.096 119.300 -0.783 0.000 3.170 42 C HA 0.845 5.305 4.460 -0.001 0.000 0.319 42 C C -1.024 173.932 174.990 -0.057 0.000 1.260 42 C CA -0.976 57.835 59.018 -0.345 0.000 1.374 42 C CB 2.176 29.858 27.740 -0.098 0.000 1.739 42 C HN 0.978 nan 8.230 nan 0.000 0.479 43 K N 0.612 121.130 120.400 0.196 0.000 2.578 43 K HA 0.840 5.160 4.320 -0.001 0.000 0.287 43 K C -1.305 175.520 176.600 0.375 0.000 1.010 43 K CA -0.310 56.110 56.287 0.221 0.000 0.889 43 K CB 1.708 34.289 32.500 0.134 0.000 1.514 43 K HN 0.677 nan 8.250 nan 0.000 0.424 44 T N 1.172 115.947 114.554 0.367 0.000 2.841 44 T HA 0.498 4.847 4.350 -0.001 0.000 0.283 44 T C -1.021 173.875 174.700 0.327 0.000 1.000 44 T CA -0.970 61.341 62.100 0.352 0.000 0.977 44 T CB 1.089 70.084 68.868 0.212 0.000 0.979 44 T HN 0.668 nan 8.240 nan 0.000 0.446 45 R N 0.561 121.107 120.500 0.078 0.000 2.854 45 R HA 0.750 5.089 4.340 -0.001 0.000 0.271 45 R C -1.196 175.046 176.300 -0.096 0.000 0.996 45 R CA -0.818 55.173 56.100 -0.182 0.000 0.961 45 R CB 0.962 30.775 30.300 -0.812 0.000 1.182 45 R HN 0.444 nan 8.270 nan 0.000 0.479 46 T N 3.071 117.567 114.554 -0.096 0.000 2.799 46 T HA 0.396 4.746 4.350 -0.001 0.000 0.286 46 T C 0.132 174.784 174.700 -0.081 0.000 0.973 46 T CA -0.600 61.469 62.100 -0.052 0.000 1.035 46 T CB 0.714 69.566 68.868 -0.026 0.000 0.932 46 T HN 0.299 nan 8.240 nan 0.000 0.469 47 L N 2.066 123.261 121.223 -0.047 0.000 2.334 47 L HA 0.471 4.811 4.340 -0.001 0.000 0.270 47 L C 0.868 177.722 176.870 -0.026 0.000 1.018 47 L CA -1.031 53.782 54.840 -0.046 0.000 0.811 47 L CB 1.131 43.176 42.059 -0.024 0.000 1.271 47 L HN 0.492 nan 8.230 nan 0.000 0.443 48 D N -0.110 120.274 120.400 -0.027 0.000 2.224 48 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 48 D C 0.570 176.865 176.300 -0.009 0.000 0.965 48 D CA 0.880 54.870 54.000 -0.018 0.000 0.852 48 D CB 0.393 41.181 40.800 -0.019 0.000 0.947 48 D HN 0.588 nan 8.370 nan 0.000 0.494 49 S N -1.466 114.229 115.700 -0.008 0.000 2.643 49 S HA 0.234 4.704 4.470 -0.001 0.000 0.270 49 S C -0.828 173.772 174.600 -0.000 0.000 1.166 49 S CA -1.070 57.128 58.200 -0.003 0.000 0.815 49 S CB 2.238 65.435 63.200 -0.005 0.000 1.139 49 S HN -0.049 nan 8.310 nan 0.000 0.472 50 E N 2.207 122.408 120.200 0.002 0.000 2.299 50 E HA 0.307 4.657 4.350 -0.001 0.000 0.272 50 E C -2.098 174.499 176.600 -0.005 0.000 1.043 50 E CA -1.685 54.716 56.400 0.002 0.000 0.895 50 E CB 0.357 30.059 29.700 0.003 0.000 1.011 50 E HN 0.416 nan 8.360 nan 0.000 0.432 51 P HA 0.100 nan 4.420 nan 0.000 0.279 51 P C -0.645 176.641 177.300 -0.023 0.000 1.239 51 P CA -0.118 62.974 63.100 -0.014 0.000 0.789 51 P CB 1.146 32.838 31.700 -0.013 0.000 0.933 52 K N 0.476 120.860 120.400 -0.025 0.000 2.356 52 K HA 0.165 4.484 4.320 -0.001 0.000 0.195 52 K C 0.543 177.117 176.600 -0.042 0.000 1.037 52 K CA 0.413 56.681 56.287 -0.031 0.000 1.014 52 K CB -0.044 32.441 32.500 -0.025 0.000 0.815 52 K HN 0.671 nan 8.250 nan 0.000 0.507 53 C N -3.978 115.296 119.300 -0.044 0.000 3.285 53 C HA 0.274 4.733 4.460 -0.001 0.000 0.325 53 C C 1.499 176.454 174.990 -0.058 0.000 1.304 53 C CA -1.226 57.758 59.018 -0.057 0.000 1.319 53 C CB 0.718 28.431 27.740 -0.045 0.000 1.640 53 C HN -0.021 nan 8.230 nan 0.000 0.477 54 V N 1.255 121.123 119.914 -0.076 0.000 2.453 54 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 54 V C 2.307 178.376 176.094 -0.043 0.000 1.068 54 V CA 2.890 65.146 62.300 -0.073 0.000 1.070 54 V CB -0.573 31.199 31.823 -0.086 0.000 0.664 54 V HN 1.016 nan 8.190 nan 0.000 0.461 55 E N 0.001 120.182 120.200 -0.032 0.000 2.267 55 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 55 E C 2.047 178.639 176.600 -0.013 0.000 0.998 55 E CA 1.378 57.767 56.400 -0.018 0.000 0.830 55 E CB -0.162 29.528 29.700 -0.017 0.000 0.751 55 E HN 0.735 nan 8.360 nan 0.000 0.491 56 E N -0.200 119.990 120.200 -0.016 0.000 2.478 56 E HA 0.041 4.391 4.350 -0.001 0.000 0.194 56 E C -0.018 176.582 176.600 0.001 0.000 1.045 56 E CA -0.113 56.281 56.400 -0.010 0.000 0.868 56 E CB 0.204 29.896 29.700 -0.014 0.000 0.885 56 E HN 0.235 nan 8.360 nan 0.000 0.505 57 L N 3.247 124.473 121.223 0.004 0.000 2.380 57 L HA 0.200 4.540 4.340 -0.001 0.000 0.273 57 L C -1.859 175.054 176.870 0.073 0.000 1.138 57 L CA -1.903 52.960 54.840 0.037 0.000 0.832 57 L CB 0.163 42.222 42.059 -0.000 0.000 1.124 57 L HN -0.089 nan 8.230 nan 0.000 0.454 58 P HA 0.138 nan 4.420 nan 0.000 0.274 58 P C -0.685 176.734 177.300 0.197 0.000 1.231 58 P CA -0.556 62.598 63.100 0.090 0.000 0.790 58 P CB 0.688 32.392 31.700 0.006 0.000 0.951 59 E N 0.099 120.401 120.200 0.170 0.000 2.422 59 E HA 0.070 4.420 4.350 -0.001 0.000 0.260 59 E C -0.600 176.193 176.600 0.321 0.000 1.108 59 E CA 0.409 56.961 56.400 0.254 0.000 0.943 59 E CB 0.355 30.169 29.700 0.190 0.000 0.961 59 E HN 0.449 nan 8.360 nan 0.000 0.443 60 W N 0.854 122.234 121.300 0.133 0.000 3.163 60 W HA 0.311 4.970 4.660 -0.001 0.000 0.395 60 W C -1.268 175.244 176.519 -0.012 0.000 1.100 60 W CA -0.401 56.932 57.345 -0.020 0.000 1.134 60 W CB 0.696 29.999 29.460 -0.262 0.000 1.496 60 W HN 0.692 nan 8.180 nan 0.000 0.605 61 N N 0.545 119.140 118.700 -0.176 0.000 3.046 61 N HA 0.563 5.302 4.740 -0.001 0.000 0.243 61 N C -1.577 173.610 175.510 -0.540 0.000 1.452 61 N CA -0.456 52.392 53.050 -0.337 0.000 0.882 61 N CB 2.601 40.895 38.487 -0.323 0.000 1.425 61 N HN 0.364 nan 8.380 nan 0.000 0.517 62 F N -2.042 117.563 119.950 -0.576 0.000 2.745 62 F HA 0.476 5.003 4.527 -0.001 0.000 0.316 62 F C -1.286 174.336 175.800 -0.296 0.000 1.155 62 F CA -1.073 56.624 58.000 -0.505 0.000 0.937 62 F CB 0.948 39.571 39.000 -0.629 0.000 1.361 62 F HN 0.301 nan 8.300 nan 0.000 0.472 63 D N 1.036 121.383 120.400 -0.089 0.000 2.402 63 D HA 0.272 4.911 4.640 -0.001 0.000 0.235 63 D C 1.195 177.494 176.300 -0.002 0.000 1.226 63 D CA 0.362 54.302 54.000 -0.100 0.000 0.918 63 D CB 1.058 41.856 40.800 -0.003 0.000 1.043 63 D HN 0.854 nan 8.370 nan 0.000 0.506 64 G N 2.062 110.703 108.800 -0.264 0.000 2.509 64 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 64 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 64 G C 1.457 176.379 174.900 0.038 0.000 1.124 64 G CA 0.779 45.844 45.100 -0.059 0.000 0.776 64 G HN 0.528 nan 8.290 nan 0.000 0.547 65 S N -0.056 115.638 115.700 -0.010 0.000 2.507 65 S HA 0.036 4.506 4.470 -0.001 0.000 0.235 65 S C 1.964 176.587 174.600 0.037 0.000 0.988 65 S CA 1.278 59.482 58.200 0.006 0.000 0.944 65 S CB 0.007 63.194 63.200 -0.022 0.000 0.762 65 S HN 0.122 nan 8.310 nan 0.000 0.526 66 S N 1.042 116.786 115.700 0.073 0.000 2.540 66 S HA 0.140 4.610 4.470 -0.001 0.000 0.218 66 S C 1.323 175.981 174.600 0.098 0.000 0.977 66 S CA 0.471 58.717 58.200 0.076 0.000 0.918 66 S CB 0.444 63.688 63.200 0.074 0.000 0.806 66 S HN 0.889 nan 8.310 nan 0.000 0.496 67 T N -1.102 113.544 114.554 0.153 0.000 3.145 67 T HA 0.381 4.731 4.350 -0.001 0.000 0.281 67 T C 0.486 175.255 174.700 0.115 0.000 1.003 67 T CA -0.372 61.818 62.100 0.150 0.000 0.901 67 T CB -0.080 68.963 68.868 0.291 0.000 1.112 67 T HN 0.053 nan 8.240 nan 0.000 0.535 68 L N 0.143 121.419 121.223 0.088 0.000 3.754 68 L HA -0.187 4.152 4.340 -0.001 0.000 0.410 68 L C 0.865 177.780 176.870 0.075 0.000 1.230 68 L CA 1.083 55.961 54.840 0.063 0.000 0.901 68 L CB -1.635 40.451 42.059 0.045 0.000 1.982 68 L HN 0.516 nan 8.230 nan 0.000 0.822 69 Q N -1.780 118.075 119.800 0.091 0.000 2.288 69 Q HA 0.381 4.721 4.340 -0.001 0.000 0.256 69 Q C 0.577 176.603 176.000 0.044 0.000 0.835 69 Q CA 0.641 56.497 55.803 0.089 0.000 0.958 69 Q CB 1.118 29.955 28.738 0.166 0.000 1.125 69 Q HN 0.692 nan 8.270 nan 0.000 0.513 70 S N -0.702 115.006 115.700 0.014 0.000 2.656 70 S HA 0.461 4.931 4.470 -0.001 0.000 0.273 70 S C -1.340 173.238 174.600 -0.036 0.000 1.168 70 S CA -1.021 57.165 58.200 -0.023 0.000 0.817 70 S CB 1.916 65.074 63.200 -0.070 0.000 1.146 70 S HN 0.046 nan 8.310 nan 0.000 0.475 71 E N -0.137 120.025 120.200 -0.063 0.000 2.242 71 E HA 0.495 4.845 4.350 -0.001 0.000 0.275 71 E C 1.242 177.798 176.600 -0.073 0.000 1.002 71 E CA -0.528 55.835 56.400 -0.062 0.000 0.841 71 E CB 1.049 30.704 29.700 -0.074 0.000 1.109 71 E HN 0.786 nan 8.360 nan 0.000 0.394 72 G N 1.240 110.007 108.800 -0.055 0.000 2.469 72 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.220 72 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.220 72 G C 1.484 176.344 174.900 -0.068 0.000 1.136 72 G CA 1.235 46.302 45.100 -0.055 0.000 0.759 72 G HN 0.547 nan 8.290 nan 0.000 0.562 73 S N -0.731 114.926 115.700 -0.072 0.000 2.555 73 S HA 0.045 4.514 4.470 -0.001 0.000 0.230 73 S C 1.030 175.570 174.600 -0.101 0.000 0.978 73 S CA 0.862 59.016 58.200 -0.077 0.000 0.934 73 S CB 0.054 63.211 63.200 -0.071 0.000 0.766 73 S HN 0.288 nan 8.310 nan 0.000 0.533 74 N N 0.647 119.271 118.700 -0.126 0.000 2.700 74 N HA 0.209 4.949 4.740 -0.001 0.000 0.242 74 N C 0.314 175.726 175.510 -0.163 0.000 1.541 74 N CA 0.434 53.387 53.050 -0.161 0.000 0.764 74 N CB 0.803 39.146 38.487 -0.239 0.000 1.319 74 N HN 0.230 nan 8.380 nan 0.000 0.518 75 S N -1.162 114.450 115.700 -0.148 0.000 2.468 75 S HA 0.127 4.597 4.470 -0.001 0.000 0.226 75 S C 0.211 174.665 174.600 -0.244 0.000 1.051 75 S CA 0.042 58.144 58.200 -0.162 0.000 0.943 75 S CB -0.112 63.011 63.200 -0.129 0.000 0.810 75 S HN 0.235 nan 8.310 nan 0.000 0.509 76 D N 2.324 122.569 120.400 -0.259 0.000 2.583 76 D HA 0.265 4.905 4.640 -0.001 0.000 0.232 76 D C -0.229 175.782 176.300 -0.481 0.000 1.128 76 D CA 1.156 54.929 54.000 -0.378 0.000 0.859 76 D CB 0.118 40.712 40.800 -0.343 0.000 1.169 76 D HN 0.372 nan 8.370 nan 0.000 0.481 77 M N 1.258 120.422 119.600 -0.727 0.000 2.591 77 M HA 0.354 4.834 4.480 -0.001 0.000 0.306 77 M C -0.900 175.040 176.300 -0.601 0.000 1.190 77 M CA -0.983 53.900 55.300 -0.696 0.000 0.889 77 M CB 1.668 33.719 32.600 -0.915 0.000 1.728 77 M HN 0.243 nan 8.290 nan 0.000 0.458 78 Y N 1.535 121.733 120.300 -0.170 0.000 2.299 78 Y HA 0.516 5.066 4.550 -0.001 0.000 0.326 78 Y C -0.325 175.635 175.900 0.100 0.000 1.164 78 Y CA -0.344 57.749 58.100 -0.011 0.000 1.234 78 Y CB 0.741 39.245 38.460 0.073 0.000 1.219 78 Y HN 0.417 nan 8.280 nan 0.000 0.497 79 L N 3.882 125.281 121.223 0.294 0.000 2.325 79 L HA 0.588 4.927 4.340 -0.001 0.000 0.281 79 L C -1.169 175.912 176.870 0.352 0.000 1.004 79 L CA -0.889 54.118 54.840 0.278 0.000 0.823 79 L CB 1.397 43.589 42.059 0.222 0.000 1.236 79 L HN 0.321 nan 8.230 nan 0.000 0.415 80 V N 4.339 124.452 119.914 0.333 0.000 2.407 80 V HA 0.344 4.464 4.120 -0.001 0.000 0.291 80 V C -2.211 173.998 176.094 0.191 0.000 1.018 80 V CA -1.936 60.516 62.300 0.253 0.000 0.842 80 V CB 1.777 33.736 31.823 0.226 0.000 0.996 80 V HN 0.559 nan 8.190 nan 0.000 0.426 81 P HA 0.128 nan 4.420 nan 0.000 0.264 81 P C 0.256 177.580 177.300 0.041 0.000 1.183 81 P CA 0.468 63.575 63.100 0.011 0.000 0.763 81 P CB 1.073 32.739 31.700 -0.057 0.000 0.807 82 A N 3.066 125.910 122.820 0.040 0.000 1.997 82 A HA 0.634 4.954 4.320 -0.001 0.000 0.198 82 A C 0.577 178.183 177.584 0.037 0.000 1.449 82 A CA 0.928 53.003 52.037 0.062 0.000 0.908 82 A CB 0.021 19.080 19.000 0.098 0.000 0.984 82 A HN 0.552 nan 8.150 nan 0.000 0.487 83 A N -0.418 122.417 122.820 0.026 0.000 2.488 83 A HA 0.684 5.003 4.320 -0.001 0.000 0.295 83 A C -0.878 176.629 177.584 -0.128 0.000 1.045 83 A CA -0.164 51.840 52.037 -0.054 0.000 0.703 83 A CB 0.875 19.918 19.000 0.071 0.000 1.271 83 A HN 0.383 nan 8.150 nan 0.000 0.400 84 M N 2.248 121.641 119.600 -0.345 0.000 2.436 84 M HA 0.826 5.305 4.480 -0.001 0.000 0.331 84 M C -1.912 174.032 176.300 -0.593 0.000 1.135 84 M CA -0.435 54.697 55.300 -0.281 0.000 0.987 84 M CB 1.061 33.548 32.600 -0.188 0.000 1.687 84 M HN 0.683 nan 8.290 nan 0.000 0.445 85 F N 1.196 121.109 119.950 -0.062 0.000 2.650 85 F HA 0.575 5.101 4.527 -0.001 0.000 0.320 85 F C -0.284 175.491 175.800 -0.042 0.000 1.091 85 F CA -0.934 57.026 58.000 -0.067 0.000 0.962 85 F CB 1.599 40.553 39.000 -0.077 0.000 1.363 85 F HN 0.444 nan 8.300 nan 0.000 0.482 86 R N 0.442 121.024 120.500 0.136 0.000 2.490 86 R HA 0.231 4.571 4.340 -0.001 0.000 0.278 86 R C -1.063 175.332 176.300 0.159 0.000 1.069 86 R CA -0.623 55.518 56.100 0.069 0.000 1.080 86 R CB 0.443 30.668 30.300 -0.125 0.000 1.030 86 R HN 0.405 nan 8.270 nan 0.000 0.491 87 D N 3.283 123.797 120.400 0.190 0.000 2.347 87 D HA 0.113 4.753 4.640 -0.001 0.000 0.235 87 D C -1.679 174.698 176.300 0.129 0.000 1.149 87 D CA -2.302 51.806 54.000 0.179 0.000 0.850 87 D CB 1.446 42.370 40.800 0.208 0.000 1.061 87 D HN 0.248 nan 8.370 nan 0.000 0.487 88 P HA 0.032 nan 4.420 nan 0.000 0.245 88 P C 0.817 177.796 177.300 -0.535 0.000 1.206 88 P CA 0.236 63.095 63.100 -0.402 0.000 0.781 88 P CB 0.028 31.416 31.700 -0.520 0.000 0.994 89 F N 0.073 120.023 119.950 0.000 0.000 2.530 89 F HA 0.274 4.801 4.527 -0.001 0.000 0.292 89 F C 2.372 178.166 175.800 -0.010 0.000 1.109 89 F CA 0.532 58.522 58.000 -0.017 0.000 1.450 89 F CB -0.312 38.700 39.000 0.020 0.000 1.114 89 F HN -0.196 nan 8.300 nan 0.000 0.560 90 R N -0.438 120.152 120.500 0.151 0.000 2.469 90 R HA 0.218 4.557 4.340 -0.001 0.000 0.250 90 R C -0.307 176.038 176.300 0.076 0.000 0.909 90 R CA -0.129 56.040 56.100 0.114 0.000 1.050 90 R CB 0.578 30.965 30.300 0.146 0.000 1.256 90 R HN -0.068 nan 8.270 nan 0.000 0.550 91 K N 0.943 121.385 120.400 0.069 0.000 2.778 91 K HA -0.121 4.198 4.320 -0.001 0.000 0.687 91 K C -1.409 175.309 176.600 0.198 0.000 2.569 91 K CA 0.422 56.784 56.287 0.124 0.000 1.843 91 K CB -0.338 32.184 32.500 0.035 0.000 2.761 91 K HN 0.051 nan 8.250 nan 0.000 0.161 92 D N 2.254 122.811 120.400 0.262 0.000 2.533 92 D HA 0.001 4.640 4.640 -0.001 0.000 0.236 92 D C -1.354 175.001 176.300 0.092 0.000 1.137 92 D CA -0.481 53.602 54.000 0.139 0.000 0.867 92 D CB 0.386 41.245 40.800 0.098 0.000 1.170 92 D HN 0.231 nan 8.370 nan 0.000 0.474 93 P HA 0.085 nan 4.420 nan 0.000 0.274 93 P C -0.310 177.025 177.300 0.058 0.000 1.352 93 P CA -0.281 62.848 63.100 0.049 0.000 0.947 93 P CB 0.637 32.357 31.700 0.034 0.000 1.437 94 N N 1.673 120.424 118.700 0.085 0.000 2.503 94 N HA 0.166 4.905 4.740 -0.001 0.000 0.267 94 N C 0.277 175.851 175.510 0.108 0.000 1.214 94 N CA 0.276 53.385 53.050 0.099 0.000 0.959 94 N CB 0.972 39.529 38.487 0.117 0.000 1.142 94 N HN -0.004 nan 8.380 nan 0.000 0.455 95 K N 1.354 121.820 120.400 0.111 0.000 2.375 95 K HA 0.520 4.839 4.320 -0.001 0.000 0.249 95 K C -0.464 176.219 176.600 0.137 0.000 0.942 95 K CA -0.570 55.780 56.287 0.105 0.000 0.806 95 K CB 1.908 34.443 32.500 0.059 0.000 1.227 95 K HN 0.377 nan 8.250 nan 0.000 0.430 96 L N 1.320 122.631 121.223 0.148 0.000 2.317 96 L HA 0.564 4.904 4.340 -0.001 0.000 0.281 96 L C -0.449 176.481 176.870 0.101 0.000 1.024 96 L CA -1.254 53.669 54.840 0.138 0.000 0.810 96 L CB 1.719 43.884 42.059 0.178 0.000 1.240 96 L HN 0.136 nan 8.230 nan 0.000 0.427 97 V N 4.059 123.974 119.914 0.001 0.000 2.398 97 V HA 0.231 4.350 4.120 -0.001 0.000 0.282 97 V C -0.265 175.793 176.094 -0.061 0.000 1.014 97 V CA -0.463 61.766 62.300 -0.117 0.000 0.838 97 V CB 1.678 33.207 31.823 -0.490 0.000 1.018 97 V HN 0.477 nan 8.190 nan 0.000 0.432 98 L N 5.520 126.771 121.223 0.047 0.000 2.360 98 L HA 0.518 4.857 4.340 -0.001 0.000 0.276 98 L C -0.081 176.832 176.870 0.071 0.000 1.121 98 L CA 0.840 55.726 54.840 0.076 0.000 0.845 98 L CB 0.405 42.569 42.059 0.175 0.000 1.143 98 L HN 0.760 nan 8.230 nan 0.000 0.452 99 C N 3.501 122.862 119.300 0.102 0.000 2.667 99 C HA 0.519 4.979 4.460 -0.001 0.000 0.323 99 C C 0.007 175.065 174.990 0.112 0.000 1.214 99 C CA -0.989 58.104 59.018 0.125 0.000 1.721 99 C CB 1.608 29.461 27.740 0.188 0.000 2.275 99 C HN 0.773 nan 8.230 nan 0.000 0.491 100 E N 0.532 120.802 120.200 0.118 0.000 2.313 100 E HA 0.460 4.809 4.350 -0.001 0.000 0.272 100 E C -1.005 175.605 176.600 0.016 0.000 1.038 100 E CA -0.248 56.164 56.400 0.020 0.000 0.863 100 E CB 1.279 31.003 29.700 0.039 0.000 1.060 100 E HN 0.391 nan 8.360 nan 0.000 0.402 101 V N 3.576 123.373 119.914 -0.194 0.000 2.483 101 V HA 0.429 4.548 4.120 -0.001 0.000 0.295 101 V C -0.708 175.132 176.094 -0.423 0.000 1.035 101 V CA -0.472 61.771 62.300 -0.095 0.000 0.896 101 V CB 0.501 32.357 31.823 0.054 0.000 0.986 101 V HN 0.490 nan 8.190 nan 0.000 0.447 102 F N 2.138 122.122 119.950 0.056 0.000 2.588 102 F HA 0.569 5.095 4.527 -0.001 0.000 0.310 102 F C 0.351 176.202 175.800 0.085 0.000 1.082 102 F CA -0.973 57.033 58.000 0.010 0.000 0.929 102 F CB 1.959 40.915 39.000 -0.073 0.000 1.254 102 F HN 0.291 nan 8.300 nan 0.000 0.455 103 K N 0.671 121.187 120.400 0.194 0.000 2.118 103 K HA 0.115 4.435 4.320 -0.001 0.000 0.240 103 K C 0.907 177.600 176.600 0.155 0.000 1.035 103 K CA -0.290 56.067 56.287 0.116 0.000 0.899 103 K CB 0.333 32.842 32.500 0.014 0.000 1.085 103 K HN 0.755 nan 8.250 nan 0.000 0.498 104 Y N 0.614 120.950 120.300 0.060 0.000 2.181 104 Y HA -0.279 4.270 4.550 -0.001 0.000 0.284 104 Y C 1.157 177.151 175.900 0.155 0.000 1.179 104 Y CA 1.701 59.830 58.100 0.049 0.000 1.179 104 Y CB -0.595 37.846 38.460 -0.031 0.000 0.973 104 Y HN 0.593 nan 8.280 nan 0.000 0.519 105 N N 0.606 118.814 118.700 -0.819 0.000 2.313 105 N HA 0.025 4.764 4.740 -0.001 0.000 0.207 105 N C 0.153 175.512 175.510 -0.251 0.000 1.141 105 N CA 0.358 53.074 53.050 -0.557 0.000 0.830 105 N CB -0.344 37.662 38.487 -0.802 0.000 1.008 105 N HN 0.569 nan 8.380 nan 0.000 0.481 106 R N -1.446 118.978 120.500 -0.127 0.000 3.989 106 R HA -0.182 4.157 4.340 -0.001 0.000 0.377 106 R C -0.490 175.755 176.300 -0.092 0.000 1.158 106 R CA 0.809 56.783 56.100 -0.210 0.000 1.035 106 R CB -1.504 28.584 30.300 -0.354 0.000 1.557 106 R HN 0.397 nan 8.270 nan 0.000 0.551 107 R N 1.296 121.766 120.500 -0.050 0.000 2.500 107 R HA 0.249 4.589 4.340 -0.001 0.000 0.275 107 R C -2.154 174.185 176.300 0.065 0.000 1.051 107 R CA -1.799 54.303 56.100 0.003 0.000 1.088 107 R CB 0.400 30.661 30.300 -0.064 0.000 1.063 107 R HN -0.136 nan 8.270 nan 0.000 0.511 108 P HA -0.020 nan 4.420 nan 0.000 0.268 108 P C -0.653 176.521 177.300 -0.210 0.000 1.204 108 P CA 0.042 62.918 63.100 -0.373 0.000 0.768 108 P CB 0.526 31.956 31.700 -0.450 0.000 0.842 109 A N 3.463 126.149 122.820 -0.225 0.000 2.492 109 A HA -0.023 4.296 4.320 -0.001 0.000 0.236 109 A C 1.439 178.981 177.584 -0.070 0.000 1.078 109 A CA 0.129 52.113 52.037 -0.089 0.000 0.773 109 A CB -0.214 18.760 19.000 -0.044 0.000 1.023 109 A HN 0.530 nan 8.150 nan 0.000 0.504 110 E N -0.027 120.163 120.200 -0.017 0.000 2.160 110 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 110 E C 1.827 178.429 176.600 0.004 0.000 0.991 110 E CA 2.093 58.493 56.400 -0.001 0.000 0.810 110 E CB -0.203 29.508 29.700 0.019 0.000 0.742 110 E HN 0.862 nan 8.360 nan 0.000 0.466 111 T N -1.807 112.751 114.554 0.006 0.000 3.122 111 T HA 0.063 4.413 4.350 -0.001 0.000 0.250 111 T C 0.644 175.339 174.700 -0.008 0.000 1.067 111 T CA -0.389 61.722 62.100 0.019 0.000 0.966 111 T CB -0.149 68.739 68.868 0.032 0.000 1.002 111 T HN -0.121 nan 8.240 nan 0.000 0.542 112 N N 1.981 120.641 118.700 -0.067 0.000 2.466 112 N HA 0.171 4.911 4.740 -0.001 0.000 0.263 112 N C 0.568 176.022 175.510 -0.094 0.000 1.178 112 N CA -0.456 52.513 53.050 -0.136 0.000 0.983 112 N CB -0.056 38.251 38.487 -0.300 0.000 1.331 112 N HN 0.458 nan 8.380 nan 0.000 0.500 113 L N 2.238 123.439 121.223 -0.037 0.000 2.585 113 L HA 0.223 4.562 4.340 -0.001 0.000 0.226 113 L C 2.192 178.953 176.870 -0.181 0.000 1.113 113 L CA -0.081 54.758 54.840 -0.000 0.000 0.876 113 L CB -0.041 42.111 42.059 0.156 0.000 1.072 113 L HN 0.436 nan 8.230 nan 0.000 0.468 114 R N -0.054 120.121 120.500 -0.541 0.000 2.092 114 R HA -0.191 4.148 4.340 -0.001 0.000 0.231 114 R C 2.235 178.321 176.300 -0.357 0.000 1.119 114 R CA 1.312 56.852 56.100 -0.932 0.000 0.970 114 R CB -0.109 29.486 30.300 -1.174 0.000 0.864 114 R HN 0.296 nan 8.270 nan 0.000 0.440 115 H N -0.338 118.569 119.070 -0.272 0.000 2.265 115 H HA -0.102 4.454 4.556 -0.001 0.000 0.295 115 H C 1.701 176.984 175.328 -0.075 0.000 1.084 115 H CA 2.781 58.750 56.048 -0.133 0.000 1.261 115 H CB -0.202 29.495 29.762 -0.107 0.000 1.360 115 H HN 0.118 nan 8.280 nan 0.000 0.487 116 T N -1.013 113.548 114.554 0.011 0.000 2.867 116 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 116 T C 2.354 177.039 174.700 -0.025 0.000 1.057 116 T CA 1.110 63.208 62.100 -0.004 0.000 1.136 116 T CB -0.812 68.080 68.868 0.040 0.000 0.874 116 T HN 0.549 nan 8.240 nan 0.000 0.466 117 C N 1.629 120.905 119.300 -0.039 0.000 2.429 117 C HA 0.005 4.464 4.460 -0.001 0.000 0.277 117 C C 2.707 177.694 174.990 -0.006 0.000 1.262 117 C CA 0.966 59.985 59.018 0.002 0.000 1.733 117 C CB -0.931 26.839 27.740 0.050 0.000 2.010 117 C HN 0.567 nan 8.230 nan 0.000 0.483 118 K N 0.111 120.467 120.400 -0.072 0.000 2.057 118 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 118 K C 2.376 178.952 176.600 -0.040 0.000 1.049 118 K CA 1.524 57.781 56.287 -0.050 0.000 0.931 118 K CB -0.276 32.163 32.500 -0.102 0.000 0.714 118 K HN 0.527 nan 8.250 nan 0.000 0.440 119 R N 0.417 120.871 120.500 -0.077 0.000 2.094 119 R HA -0.137 4.203 4.340 -0.001 0.000 0.239 119 R C 2.348 178.647 176.300 -0.002 0.000 1.137 119 R CA 1.786 57.857 56.100 -0.050 0.000 0.943 119 R CB -0.421 29.844 30.300 -0.059 0.000 0.850 119 R HN 0.234 nan 8.270 nan 0.000 0.433 120 I N 0.592 121.172 120.570 0.017 0.000 2.208 120 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 120 I C 2.300 178.458 176.117 0.068 0.000 1.097 120 I CA 1.544 62.872 61.300 0.047 0.000 1.363 120 I CB -0.793 37.245 38.000 0.063 0.000 1.051 120 I HN 0.236 nan 8.210 nan 0.000 0.413 121 M N 0.055 119.703 119.600 0.079 0.000 2.159 121 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 121 M C 1.838 178.182 176.300 0.073 0.000 1.063 121 M CA 1.443 56.809 55.300 0.110 0.000 1.110 121 M CB -1.322 31.362 32.600 0.139 0.000 1.374 121 M HN 0.174 nan 8.290 nan 0.000 0.411 122 D N 0.168 120.593 120.400 0.042 0.000 2.117 122 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 122 D C 2.076 178.384 176.300 0.014 0.000 0.987 122 D CA 1.152 55.164 54.000 0.021 0.000 0.829 122 D CB -0.214 40.589 40.800 0.005 0.000 0.961 122 D HN 0.360 nan 8.370 nan 0.000 0.460 123 M N 0.084 119.697 119.600 0.021 0.000 2.267 123 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 123 M C 1.593 177.903 176.300 0.018 0.000 1.063 123 M CA 0.924 56.235 55.300 0.019 0.000 1.090 123 M CB 0.194 32.811 32.600 0.027 0.000 1.392 123 M HN -0.027 nan 8.290 nan 0.000 0.422 124 V N -3.213 116.718 119.914 0.029 0.000 3.085 124 V HA 0.218 4.337 4.120 -0.001 0.000 0.345 124 V C 1.580 177.658 176.094 -0.027 0.000 1.397 124 V CA 0.270 62.583 62.300 0.021 0.000 1.165 124 V CB -0.686 31.180 31.823 0.071 0.000 1.153 124 V HN 0.368 nan 8.190 nan 0.000 0.495 125 S N 1.978 117.645 115.700 -0.056 0.000 2.419 125 S HA -0.254 4.216 4.470 -0.001 0.000 0.233 125 S C 1.833 176.194 174.600 -0.398 0.000 1.016 125 S CA 1.634 59.745 58.200 -0.147 0.000 0.974 125 S CB -0.972 62.179 63.200 -0.082 0.000 0.786 125 S HN 0.864 nan 8.310 nan 0.000 0.492 126 N N 1.584 120.130 118.700 -0.257 0.000 2.443 126 N HA -0.190 4.549 4.740 -0.001 0.000 0.184 126 N C 1.378 176.762 175.510 -0.211 0.000 1.037 126 N CA 1.124 54.026 53.050 -0.247 0.000 0.896 126 N CB -0.440 37.995 38.487 -0.086 0.000 0.959 126 N HN 0.646 nan 8.380 nan 0.000 0.442 127 Q N -0.672 119.023 119.800 -0.177 0.000 2.319 127 Q HA 0.082 4.421 4.340 -0.001 0.000 0.202 127 Q C -0.511 175.467 176.000 -0.037 0.000 0.896 127 Q CA -0.202 55.556 55.803 -0.076 0.000 0.942 127 Q CB 0.126 28.838 28.738 -0.043 0.000 1.083 127 Q HN 0.440 nan 8.270 nan 0.000 0.510 128 H N 0.224 119.286 119.070 -0.014 0.000 2.672 128 H HA -0.088 4.468 4.556 -0.001 0.000 0.325 128 H C -2.375 172.922 175.328 -0.052 0.000 1.158 128 H CA 0.309 56.357 56.048 0.000 0.000 1.134 128 H CB -1.328 28.391 29.762 -0.073 0.000 1.553 128 H HN 0.328 nan 8.280 nan 0.000 0.419 129 P HA -0.027 nan 4.420 nan 0.000 0.266 129 P C 0.101 177.526 177.300 0.208 0.000 1.215 129 P CA 0.367 63.545 63.100 0.131 0.000 0.763 129 P CB 0.405 32.257 31.700 0.253 0.000 0.806 130 W N 4.025 125.210 121.300 -0.190 0.000 2.551 130 W HA 0.496 5.155 4.660 -0.001 0.000 0.330 130 W C -0.386 175.909 176.519 -0.374 0.000 1.063 130 W CA -0.411 56.829 57.345 -0.175 0.000 1.222 130 W CB 0.455 29.858 29.460 -0.095 0.000 1.349 130 W HN 0.239 nan 8.180 nan 0.000 0.536 131 F N 0.826 120.933 119.950 0.262 0.000 2.563 131 F HA 0.747 5.274 4.527 -0.001 0.000 0.316 131 F C 0.677 176.478 175.800 0.002 0.000 1.076 131 F CA -1.241 56.831 58.000 0.121 0.000 0.921 131 F CB 2.215 41.242 39.000 0.045 0.000 1.209 131 F HN 0.325 nan 8.300 nan 0.000 0.462 132 G N 2.363 111.241 108.800 0.129 0.000 2.723 132 G HA2 0.658 4.618 3.960 -0.001 0.000 0.295 132 G HA3 0.658 4.618 3.960 -0.001 0.000 0.295 132 G C -1.502 173.401 174.900 0.005 0.000 1.464 132 G CA -0.694 44.412 45.100 0.009 0.000 1.012 132 G HN 0.481 nan 8.290 nan 0.000 0.522 133 M N 1.590 121.167 119.600 -0.039 0.000 2.311 133 M HA 0.354 4.834 4.480 -0.001 0.000 0.325 133 M C -0.575 175.634 176.300 -0.151 0.000 1.061 133 M CA -0.503 54.736 55.300 -0.102 0.000 0.957 133 M CB 2.894 35.387 32.600 -0.178 0.000 1.646 133 M HN 0.425 nan 8.290 nan 0.000 0.434 134 E N 2.368 122.462 120.200 -0.176 0.000 2.028 134 E HA 0.177 4.526 4.350 -0.001 0.000 0.266 134 E C -0.884 175.480 176.600 -0.393 0.000 0.962 134 E CA -0.496 55.764 56.400 -0.233 0.000 0.784 134 E CB 0.893 30.499 29.700 -0.157 0.000 1.114 134 E HN 0.309 nan 8.360 nan 0.000 0.414 135 Q N 3.131 122.575 119.800 -0.592 0.000 2.344 135 Q HA 0.060 4.399 4.340 -0.001 0.000 0.253 135 Q C -0.835 174.878 176.000 -0.480 0.000 1.050 135 Q CA 0.246 55.608 55.803 -0.734 0.000 0.912 135 Q CB 0.350 28.291 28.738 -1.328 0.000 1.258 135 Q HN 0.342 nan 8.270 nan 0.000 0.443 136 E N 3.319 123.351 120.200 -0.280 0.000 2.301 136 E HA 0.421 4.771 4.350 -0.001 0.000 0.275 136 E C -1.048 175.625 176.600 0.121 0.000 1.030 136 E CA -0.527 55.803 56.400 -0.116 0.000 0.852 136 E CB 0.855 30.460 29.700 -0.158 0.000 1.060 136 E HN 0.636 nan 8.360 nan 0.000 0.401 137 Y N -2.043 118.290 120.300 0.056 0.000 2.656 137 Y HA 0.526 5.075 4.550 -0.001 0.000 0.334 137 Y C -1.099 174.868 175.900 0.111 0.000 1.179 137 Y CA -1.169 57.021 58.100 0.149 0.000 1.050 137 Y CB 1.222 39.836 38.460 0.256 0.000 1.308 137 Y HN 0.191 nan 8.280 nan 0.000 0.456 138 T N 3.462 118.110 114.554 0.156 0.000 2.824 138 T HA 0.503 4.853 4.350 -0.001 0.000 0.282 138 T C -0.640 174.134 174.700 0.122 0.000 0.993 138 T CA -0.683 61.455 62.100 0.062 0.000 0.967 138 T CB 1.028 69.877 68.868 -0.031 0.000 0.960 138 T HN 0.620 nan 8.240 nan 0.000 0.441 139 L N 4.298 125.614 121.223 0.155 0.000 2.319 139 L HA 0.435 4.774 4.340 -0.001 0.000 0.280 139 L C 0.068 176.989 176.870 0.086 0.000 1.099 139 L CA -0.330 54.584 54.840 0.124 0.000 0.828 139 L CB 0.329 42.466 42.059 0.129 0.000 1.150 139 L HN 0.354 nan 8.230 nan 0.000 0.442 140 M N 2.141 121.764 119.600 0.039 0.000 2.535 140 M HA 0.444 4.924 4.480 -0.001 0.000 0.314 140 M C 0.423 176.785 176.300 0.104 0.000 1.153 140 M CA -0.419 54.890 55.300 0.015 0.000 0.924 140 M CB 1.674 34.247 32.600 -0.045 0.000 1.710 140 M HN 0.577 nan 8.290 nan 0.000 0.451 141 G N 0.551 109.429 108.800 0.129 0.000 2.531 141 G HA2 0.358 4.317 3.960 -0.001 0.000 0.253 141 G HA3 0.358 4.317 3.960 -0.001 0.000 0.253 141 G C 0.812 175.782 174.900 0.117 0.000 1.439 141 G CA 0.443 45.658 45.100 0.190 0.000 1.056 141 G HN 0.749 nan 8.290 nan 0.000 0.555 142 T N -2.187 112.440 114.554 0.123 0.000 3.031 142 T HA -0.040 4.310 4.350 -0.001 0.000 0.254 142 T C 1.231 175.989 174.700 0.097 0.000 1.060 142 T CA 1.482 63.646 62.100 0.106 0.000 1.135 142 T CB -0.091 68.844 68.868 0.111 0.000 0.896 142 T HN 0.397 nan 8.240 nan 0.000 0.472 143 D N 1.007 121.458 120.400 0.084 0.000 2.370 143 D HA 0.267 4.906 4.640 -0.001 0.000 0.230 143 D C 1.507 177.868 176.300 0.102 0.000 1.143 143 D CA 0.219 54.267 54.000 0.079 0.000 0.834 143 D CB -0.857 39.958 40.800 0.024 0.000 0.944 143 D HN 0.594 nan 8.370 nan 0.000 0.504 144 G N 0.154 109.012 108.800 0.097 0.000 2.180 144 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 144 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 144 G C -0.018 174.895 174.900 0.023 0.000 0.989 144 G CA 0.689 45.818 45.100 0.048 0.000 0.692 144 G HN 0.703 nan 8.290 nan 0.000 0.526 145 H N 0.620 119.618 119.070 -0.121 0.000 2.529 145 H HA 0.595 5.151 4.556 -0.001 0.000 0.348 145 H C -2.321 172.818 175.328 -0.315 0.000 1.152 145 H CA -1.822 54.084 56.048 -0.236 0.000 1.202 145 H CB 1.699 31.361 29.762 -0.166 0.000 1.562 145 H HN 0.055 nan 8.280 nan 0.000 0.515 146 P HA -0.067 nan 4.420 nan 0.000 0.266 146 P C -0.723 176.368 177.300 -0.348 0.000 1.193 146 P CA 0.140 62.738 63.100 -0.837 0.000 0.770 146 P CB 0.203 30.774 31.700 -1.881 0.000 0.836 147 F N 2.260 122.107 119.950 -0.171 0.000 2.538 147 F HA 0.348 4.874 4.527 -0.002 0.000 0.371 147 F C 1.535 177.417 175.800 0.138 0.000 1.087 147 F CA 1.684 59.687 58.000 0.006 0.000 1.250 147 F CB -0.306 38.720 39.000 0.043 0.000 1.110 147 F HN 0.660 nan 8.300 nan 0.000 0.570 148 G N 3.640 111.987 108.800 -0.754 0.000 2.225 148 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.254 148 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.254 148 G C 0.037 174.761 174.900 -0.294 0.000 0.988 148 G CA -0.053 44.611 45.100 -0.726 0.000 0.625 148 G HN 0.645 nan 8.290 nan 0.000 0.527 149 W N 1.889 123.028 121.300 -0.268 0.000 2.112 149 W HA 0.548 5.207 4.660 -0.002 0.000 0.349 149 W C -1.615 174.847 176.519 -0.096 0.000 1.289 149 W CA -1.574 55.674 57.345 -0.162 0.000 1.256 149 W CB -0.468 28.780 29.460 -0.353 0.000 1.148 149 W HN 0.034 nan 8.180 nan 0.000 0.590 150 P HA 0.019 nan 4.420 nan 0.000 0.271 150 P C -0.267 177.102 177.300 0.116 0.000 1.218 150 P CA -0.287 62.858 63.100 0.074 0.000 0.780 150 P CB 0.704 32.432 31.700 0.047 0.000 0.901 151 S N 2.592 118.306 115.700 0.024 0.000 2.544 151 S HA -0.032 4.438 4.470 -0.001 0.000 0.290 151 S C 0.407 174.931 174.600 -0.127 0.000 1.276 151 S CA 0.106 58.272 58.200 -0.056 0.000 1.075 151 S CB -1.379 61.789 63.200 -0.053 0.000 0.849 151 S HN 0.547 nan 8.310 nan 0.000 0.494 152 N N 2.339 120.848 118.700 -0.318 0.000 2.701 152 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 152 N C 0.050 175.452 175.510 -0.180 0.000 1.046 152 N CA 0.679 53.543 53.050 -0.310 0.000 0.733 152 N CB -1.158 37.232 38.487 -0.161 0.000 0.973 152 N HN 0.806 nan 8.380 nan 0.000 0.541 153 G N -1.263 107.463 108.800 -0.123 0.000 2.706 153 G HA2 0.667 4.627 3.960 -0.001 0.000 0.307 153 G HA3 0.667 4.627 3.960 -0.001 0.000 0.307 153 G C -1.680 173.092 174.900 -0.213 0.000 1.307 153 G CA -0.915 44.125 45.100 -0.099 0.000 0.790 153 G HN 0.060 nan 8.290 nan 0.000 0.503 154 F N 1.383 121.401 119.950 0.114 0.000 2.508 154 F HA 0.606 5.133 4.527 0.000 0.000 0.325 154 F C -1.591 174.102 175.800 -0.178 0.000 1.090 154 F CA -1.574 56.365 58.000 -0.102 0.000 0.945 154 F CB 2.305 41.353 39.000 0.081 0.000 1.156 154 F HN 0.248 nan 8.300 nan 0.000 0.463 155 P HA 0.250 nan 4.420 nan 0.000 0.279 155 P C -0.043 177.345 177.300 0.147 0.000 1.282 155 P CA -0.360 62.666 63.100 -0.124 0.000 0.788 155 P CB 0.462 31.924 31.700 -0.395 0.000 1.139 156 G N 0.131 109.051 108.800 0.201 0.000 2.614 156 G HA2 0.272 4.231 3.960 -0.001 0.000 0.239 156 G HA3 0.272 4.231 3.960 -0.001 0.000 0.239 156 G C -2.315 172.747 174.900 0.269 0.000 1.240 156 G CA -0.641 44.578 45.100 0.198 0.000 0.842 156 G HN 0.367 nan 8.290 nan 0.000 0.584 157 P HA 0.028 nan 4.420 nan 0.000 0.267 157 P C 0.178 177.508 177.300 0.049 0.000 1.201 157 P CA 0.062 63.130 63.100 -0.055 0.000 0.775 157 P CB 0.407 32.034 31.700 -0.121 0.000 0.854 158 Q N 0.550 120.332 119.800 -0.031 0.000 2.369 158 Q HA 0.261 4.601 4.340 -0.001 0.000 0.295 158 Q C 1.153 177.133 176.000 -0.033 0.000 1.075 158 Q CA 1.387 57.256 55.803 0.110 0.000 0.941 158 Q CB -0.004 28.737 28.738 0.006 0.000 1.260 158 Q HN 0.830 nan 8.270 nan 0.000 0.417 159 G N 1.708 110.476 108.800 -0.054 0.000 4.332 159 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.198 159 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.198 159 G C -1.668 173.132 174.900 -0.168 0.000 1.460 159 G CA 0.035 45.064 45.100 -0.118 0.000 0.900 159 G HN 0.623 nan 8.290 nan 0.000 0.325 160 P HA 0.243 nan 4.420 nan 0.000 0.240 160 P C 0.875 177.963 177.300 -0.354 0.000 1.190 160 P CA 0.654 63.523 63.100 -0.386 0.000 0.781 160 P CB -0.044 31.366 31.700 -0.483 0.000 0.931 161 Y N -1.128 119.140 120.300 -0.053 0.000 2.314 161 Y HA 0.039 4.589 4.550 -0.001 0.000 0.294 161 Y C 1.401 177.219 175.900 -0.137 0.000 1.119 161 Y CA -0.613 57.405 58.100 -0.135 0.000 1.179 161 Y CB -1.521 36.828 38.460 -0.185 0.000 1.025 161 Y HN -0.146 nan 8.280 nan 0.000 0.541 162 Y N 1.011 121.291 120.300 -0.033 0.000 2.865 162 Y HA -0.038 4.512 4.550 -0.001 0.000 0.338 162 Y C 0.898 176.749 175.900 -0.082 0.000 1.269 162 Y CA -0.479 57.575 58.100 -0.077 0.000 1.585 162 Y CB -0.061 38.371 38.460 -0.047 0.000 1.224 162 Y HN 0.352 nan 8.280 nan 0.000 0.554 163 C N 4.313 123.182 119.300 -0.718 0.000 4.185 163 C HA -0.206 4.254 4.460 -0.001 0.000 0.297 163 C C 1.214 176.067 174.990 -0.229 0.000 1.463 163 C CA 0.637 59.339 59.018 -0.526 0.000 2.032 163 C CB -2.414 24.925 27.740 -0.667 0.000 1.282 163 C HN 1.241 nan 8.230 nan 0.000 0.770 164 G N -0.709 107.984 108.800 -0.179 0.000 2.476 164 G HA2 0.516 4.475 3.960 -0.001 0.000 0.286 164 G HA3 0.516 4.475 3.960 -0.001 0.000 0.286 164 G C -0.785 174.112 174.900 -0.006 0.000 1.177 164 G CA 0.239 45.294 45.100 -0.074 0.000 0.870 164 G HN 0.901 nan 8.290 nan 0.000 0.528 165 V N 0.473 120.403 119.914 0.027 0.000 2.686 165 V HA 0.902 5.021 4.120 -0.001 0.000 0.306 165 V C 0.172 176.314 176.094 0.080 0.000 1.065 165 V CA 0.929 63.272 62.300 0.071 0.000 0.894 165 V CB 1.261 33.118 31.823 0.058 0.000 1.004 165 V HN 2.112 nan 8.190 nan 0.000 0.424 166 G N 4.140 113.009 108.800 0.116 0.000 2.375 166 G HA2 0.443 4.403 3.960 -0.001 0.000 0.663 166 G HA3 0.443 4.403 3.960 -0.001 0.000 0.663 166 G C 0.399 175.399 174.900 0.166 0.000 1.391 166 G CA -0.196 44.974 45.100 0.115 0.000 0.949 166 G HN 1.756 nan 8.290 nan 0.000 0.646 167 A N 0.010 122.916 122.820 0.143 0.000 2.019 167 A HA 0.080 4.400 4.320 -0.001 0.000 0.219 167 A C 1.896 179.605 177.584 0.208 0.000 1.164 167 A CA 2.535 54.665 52.037 0.154 0.000 0.644 167 A CB -0.332 18.725 19.000 0.095 0.000 0.805 167 A HN 1.304 nan 8.150 nan 0.000 0.449 168 D N -1.994 118.529 120.400 0.205 0.000 2.339 168 D HA 0.022 4.662 4.640 -0.001 0.000 0.217 168 D C 1.511 178.023 176.300 0.353 0.000 1.050 168 D CA 0.118 54.280 54.000 0.270 0.000 0.856 168 D CB -0.028 40.864 40.800 0.153 0.000 0.922 168 D HN 0.382 nan 8.370 nan 0.000 0.518 169 R N 0.459 121.141 120.500 0.304 0.000 2.306 169 R HA 0.372 4.712 4.340 -0.001 0.000 0.183 169 R C 0.545 176.947 176.300 0.171 0.000 0.937 169 R CA 0.435 56.671 56.100 0.227 0.000 1.118 169 R CB -0.323 30.027 30.300 0.084 0.000 1.224 169 R HN 0.107 nan 8.270 nan 0.000 0.597 170 A N 2.694 125.668 122.820 0.257 0.000 2.260 170 A HA 0.534 4.854 4.320 -0.001 0.000 0.312 170 A C -1.188 176.771 177.584 0.626 0.000 1.321 170 A CA -0.293 51.942 52.037 0.330 0.000 0.928 170 A CB 0.023 19.248 19.000 0.374 0.000 1.158 170 A HN 0.137 nan 8.150 nan 0.000 0.542 171 Y N 1.164 121.722 120.300 0.429 0.000 2.417 171 Y HA 0.519 5.069 4.550 0.001 0.000 0.336 171 Y C 1.189 177.481 175.900 0.653 0.000 0.961 171 Y CA -0.688 57.693 58.100 0.469 0.000 1.215 171 Y CB 1.102 39.780 38.460 0.364 0.000 1.120 171 Y HN 1.146 nan 8.280 nan 0.000 0.499 172 G N 2.452 111.590 108.800 0.563 0.000 2.138 172 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.193 172 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.193 172 G C 1.381 176.087 174.900 -0.322 0.000 0.998 172 G CA 0.153 45.291 45.100 0.063 0.000 0.668 172 G HN 0.595 nan 8.290 nan 0.000 0.516 173 R N 0.402 120.795 120.500 -0.180 0.000 2.159 173 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 173 R C 1.921 177.998 176.300 -0.371 0.000 1.131 173 R CA 1.861 57.695 56.100 -0.444 0.000 0.982 173 R CB -0.282 29.985 30.300 -0.056 0.000 0.868 173 R HN 0.439 nan 8.270 nan 0.000 0.453 174 D N 0.620 120.827 120.400 -0.320 0.000 2.116 174 D HA -0.203 4.437 4.640 -0.001 0.000 0.193 174 D C 1.815 177.825 176.300 -0.483 0.000 0.998 174 D CA 1.329 55.108 54.000 -0.368 0.000 0.836 174 D CB -0.179 40.334 40.800 -0.478 0.000 0.951 174 D HN 0.235 nan 8.370 nan 0.000 0.449 175 I N 0.592 120.757 120.570 -0.676 0.000 2.163 175 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 175 I C 2.575 178.552 176.117 -0.233 0.000 1.085 175 I CA 0.704 61.727 61.300 -0.462 0.000 1.347 175 I CB -0.541 37.185 38.000 -0.457 0.000 1.044 175 I HN -0.116 nan 8.210 nan 0.000 0.408 176 V N 0.236 119.936 119.914 -0.357 0.000 2.295 176 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 176 V C 2.515 178.600 176.094 -0.015 0.000 1.049 176 V CA 1.742 63.908 62.300 -0.223 0.000 1.024 176 V CB -0.679 30.815 31.823 -0.548 0.000 0.648 176 V HN 0.405 nan 8.190 nan 0.000 0.447 177 E N 0.326 120.490 120.200 -0.060 0.000 2.047 177 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 177 E C 2.403 179.034 176.600 0.052 0.000 0.987 177 E CA 1.501 57.910 56.400 0.015 0.000 0.799 177 E CB -0.546 29.138 29.700 -0.027 0.000 0.752 177 E HN 0.556 nan 8.360 nan 0.000 0.449 178 A N 1.472 124.327 122.820 0.059 0.000 1.883 178 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 178 A C 2.159 179.788 177.584 0.076 0.000 1.186 178 A CA 1.861 53.954 52.037 0.093 0.000 0.624 178 A CB -0.960 18.172 19.000 0.220 0.000 0.822 178 A HN 0.386 nan 8.150 nan 0.000 0.444 179 H N -2.379 116.679 119.070 -0.021 0.000 2.352 179 H HA -0.202 4.353 4.556 -0.001 0.000 0.299 179 H C 1.979 177.262 175.328 -0.074 0.000 1.097 179 H CA 2.139 58.130 56.048 -0.096 0.000 1.311 179 H CB -0.305 29.343 29.762 -0.191 0.000 1.377 179 H HN 0.674 nan 8.280 nan 0.000 0.504 180 Y N 0.856 121.063 120.300 -0.155 0.000 2.097 180 Y HA -0.292 4.258 4.550 -0.001 0.000 0.282 180 Y C 3.062 178.857 175.900 -0.176 0.000 1.152 180 Y CA 1.557 59.553 58.100 -0.174 0.000 1.136 180 Y CB -0.002 38.431 38.460 -0.045 0.000 0.975 180 Y HN 0.126 nan 8.280 nan 0.000 0.498 181 R N 0.818 121.374 120.500 0.094 0.000 2.081 181 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 181 R C 2.219 178.493 176.300 -0.043 0.000 1.131 181 R CA 1.544 57.650 56.100 0.009 0.000 0.960 181 R CB -0.981 29.302 30.300 -0.029 0.000 0.856 181 R HN 0.405 nan 8.270 nan 0.000 0.436 182 A N -0.513 122.231 122.820 -0.128 0.000 1.940 182 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 182 A C 2.498 179.959 177.584 -0.204 0.000 1.176 182 A CA 1.780 53.684 52.037 -0.223 0.000 0.631 182 A CB -1.070 17.741 19.000 -0.314 0.000 0.814 182 A HN 0.552 nan 8.150 nan 0.000 0.446 183 C N -1.113 118.018 119.300 -0.282 0.000 2.457 183 C HA 0.070 4.530 4.460 -0.001 0.000 0.278 183 C C 2.632 177.566 174.990 -0.093 0.000 1.309 183 C CA 0.769 59.617 59.018 -0.284 0.000 1.735 183 C CB -1.388 26.059 27.740 -0.487 0.000 1.992 183 C HN 0.629 nan 8.230 nan 0.000 0.493 184 L N -0.673 120.548 121.223 -0.003 0.000 2.027 184 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 184 L C 2.504 179.410 176.870 0.061 0.000 1.074 184 L CA 1.778 56.651 54.840 0.055 0.000 0.745 184 L CB -0.808 41.307 42.059 0.094 0.000 0.898 184 L HN 0.356 nan 8.230 nan 0.000 0.433 185 Y N 0.753 121.018 120.300 -0.058 0.000 2.128 185 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 185 Y C 2.524 178.402 175.900 -0.037 0.000 1.154 185 Y CA 1.596 59.662 58.100 -0.056 0.000 1.149 185 Y CB -0.297 38.108 38.460 -0.092 0.000 0.976 185 Y HN 0.132 nan 8.280 nan 0.000 0.505 186 A N -0.496 122.374 122.820 0.083 0.000 1.978 186 A HA 0.033 4.352 4.320 -0.001 0.000 0.220 186 A C 2.062 179.719 177.584 0.121 0.000 1.170 186 A CA 1.861 53.934 52.037 0.059 0.000 0.636 186 A CB -1.444 17.541 19.000 -0.026 0.000 0.810 186 A HN 1.132 nan 8.150 nan 0.000 0.448 187 G N -2.715 106.143 108.800 0.096 0.000 2.144 187 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.218 187 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.218 187 G C 0.122 175.204 174.900 0.303 0.000 0.988 187 G CA 0.011 45.215 45.100 0.173 0.000 0.659 187 G HN 0.826 nan 8.290 nan 0.000 0.522 188 V N 0.868 120.858 119.914 0.126 0.000 2.637 188 V HA 0.255 4.375 4.120 -0.001 0.000 0.296 188 V C 1.321 177.528 176.094 0.187 0.000 1.046 188 V CA 0.593 62.944 62.300 0.084 0.000 1.066 188 V CB 1.551 33.235 31.823 -0.233 0.000 0.968 188 V HN 0.345 nan 8.190 nan 0.000 0.483 189 K N 5.475 126.087 120.400 0.353 0.000 2.480 189 K HA 0.267 4.586 4.320 -0.001 0.000 0.241 189 K C -0.117 176.500 176.600 0.028 0.000 1.261 189 K CA -0.143 56.207 56.287 0.105 0.000 1.193 189 K CB -0.236 32.225 32.500 -0.064 0.000 1.598 189 K HN 0.670 nan 8.250 nan 0.000 0.278 190 I N 1.929 122.496 120.570 -0.006 0.000 2.396 190 I HA 0.071 4.240 4.170 -0.001 0.000 0.289 190 I C 0.727 176.822 176.117 -0.038 0.000 1.056 190 I CA 0.115 61.367 61.300 -0.081 0.000 1.365 190 I CB 1.141 38.980 38.000 -0.269 0.000 1.407 190 I HN 0.558 nan 8.210 nan 0.000 0.509 191 A N 5.571 128.374 122.820 -0.028 0.000 2.147 191 A HA 0.611 4.930 4.320 -0.001 0.000 0.211 191 A C 0.848 178.464 177.584 0.054 0.000 1.160 191 A CA 0.665 52.712 52.037 0.016 0.000 0.781 191 A CB -0.127 18.874 19.000 0.001 0.000 0.842 191 A HN 0.908 nan 8.150 nan 0.000 0.475 192 G N -2.024 106.763 108.800 -0.022 0.000 2.328 192 G HA2 0.499 4.459 3.960 -0.001 0.000 0.299 192 G HA3 0.499 4.459 3.960 -0.001 0.000 0.299 192 G C -0.767 174.134 174.900 0.000 0.000 1.435 192 G CA 0.085 45.219 45.100 0.057 0.000 0.865 192 G HN 0.944 nan 8.290 nan 0.000 0.601 193 T N -1.367 113.285 114.554 0.164 0.000 2.883 193 T HA 0.835 5.184 4.350 -0.001 0.000 0.301 193 T C -0.886 173.950 174.700 0.227 0.000 1.158 193 T CA -0.613 61.623 62.100 0.226 0.000 1.007 193 T CB 2.342 71.400 68.868 0.317 0.000 1.186 193 T HN 1.844 nan 8.240 nan 0.000 0.499 194 N N -0.254 118.590 118.700 0.241 0.000 2.815 194 N HA 0.432 5.171 4.740 -0.001 0.000 0.253 194 N C -1.030 174.559 175.510 0.132 0.000 1.202 194 N CA -0.930 52.206 53.050 0.143 0.000 0.925 194 N CB 1.670 40.145 38.487 -0.020 0.000 1.622 194 N HN 1.053 nan 8.380 nan 0.000 0.497 195 A N 0.903 123.634 122.820 -0.148 0.000 2.462 195 A HA 0.281 4.600 4.320 -0.001 0.000 0.243 195 A C 0.385 177.705 177.584 -0.440 0.000 1.076 195 A CA 0.143 51.749 52.037 -0.719 0.000 0.773 195 A CB 0.213 18.613 19.000 -0.999 0.000 1.010 195 A HN 0.661 nan 8.150 nan 0.000 0.493 196 E N 0.904 120.862 120.200 -0.403 0.000 2.446 196 E HA 0.357 4.707 4.350 -0.001 0.000 0.251 196 E C 1.275 177.879 176.600 0.007 0.000 1.087 196 E CA -0.609 55.742 56.400 -0.081 0.000 0.937 196 E CB 1.369 31.021 29.700 -0.078 0.000 1.254 196 E HN 0.279 nan 8.360 nan 0.000 0.479 197 V N 0.544 120.533 119.914 0.125 0.000 2.453 197 V HA -0.068 4.052 4.120 -0.001 0.000 0.247 197 V C 1.550 177.750 176.094 0.177 0.000 1.048 197 V CA 1.042 63.440 62.300 0.162 0.000 1.049 197 V CB -0.194 31.684 31.823 0.091 0.000 0.672 197 V HN 0.519 nan 8.190 nan 0.000 0.457 198 M N 2.761 122.434 119.600 0.122 0.000 2.200 198 M HA 0.267 4.746 4.480 -0.001 0.000 0.355 198 M C -2.378 173.864 176.300 -0.097 0.000 1.283 198 M CA -1.737 53.658 55.300 0.158 0.000 1.124 198 M CB 1.302 34.039 32.600 0.227 0.000 1.625 198 M HN -0.028 nan 8.290 nan 0.000 0.463 199 P HA 0.094 nan 4.420 nan 0.000 0.268 199 P C -0.261 176.964 177.300 -0.126 0.000 1.204 199 P CA 0.791 63.433 63.100 -0.764 0.000 0.768 199 P CB 0.807 31.550 31.700 -1.594 0.000 0.842 200 A N 1.547 124.288 122.820 -0.133 0.000 3.384 200 A HA -0.231 4.088 4.320 -0.001 0.000 0.260 200 A C 0.517 178.153 177.584 0.087 0.000 1.168 200 A CA 1.107 53.271 52.037 0.211 0.000 1.253 200 A CB -2.551 16.640 19.000 0.318 0.000 1.122 200 A HN 0.652 nan 8.150 nan 0.000 0.934 201 Q N -0.901 118.788 119.800 -0.184 0.000 2.271 201 Q HA 0.544 4.883 4.340 -0.001 0.000 0.258 201 Q C -0.650 175.035 176.000 -0.525 0.000 0.936 201 Q CA -0.647 55.019 55.803 -0.229 0.000 0.909 201 Q CB 0.742 29.403 28.738 -0.129 0.000 1.253 201 Q HN 0.542 nan 8.270 nan 0.000 0.440 202 W N 1.516 122.509 121.300 -0.512 0.000 3.205 202 W HA 0.563 5.222 4.660 -0.001 0.000 0.336 202 W C -0.699 175.457 176.519 -0.606 0.000 1.171 202 W CA -0.572 56.452 57.345 -0.533 0.000 1.035 202 W CB 1.355 30.498 29.460 -0.527 0.000 1.500 202 W HN 0.584 nan 8.180 nan 0.000 0.602 203 E N 0.980 121.211 120.200 0.052 0.000 2.381 203 E HA 0.428 4.778 4.350 -0.001 0.000 0.286 203 E C -1.953 174.809 176.600 0.270 0.000 0.960 203 E CA -0.644 55.797 56.400 0.068 0.000 0.793 203 E CB 1.650 31.339 29.700 -0.017 0.000 1.225 203 E HN 0.300 nan 8.360 nan 0.000 0.420 204 F N 0.641 120.688 119.950 0.161 0.000 2.588 204 F HA 0.629 5.155 4.527 -0.001 0.000 0.310 204 F C -1.135 174.656 175.800 -0.015 0.000 1.082 204 F CA -0.901 57.130 58.000 0.052 0.000 0.929 204 F CB 1.372 40.406 39.000 0.058 0.000 1.254 204 F HN 0.208 nan 8.300 nan 0.000 0.455 205 Q N 2.969 122.856 119.800 0.145 0.000 2.282 205 Q HA 0.645 4.985 4.340 -0.001 0.000 0.260 205 Q C -1.126 174.938 176.000 0.106 0.000 0.964 205 Q CA -0.571 55.261 55.803 0.049 0.000 0.880 205 Q CB 2.442 31.193 28.738 0.021 0.000 1.286 205 Q HN 0.557 nan 8.270 nan 0.000 0.445 206 I N 1.936 122.544 120.570 0.063 0.000 2.418 206 I HA 0.854 5.024 4.170 -0.001 0.000 0.287 206 I C 0.405 176.515 176.117 -0.012 0.000 1.008 206 I CA -0.104 61.228 61.300 0.053 0.000 1.104 206 I CB 0.787 38.843 38.000 0.092 0.000 1.264 206 I HN 0.748 nan 8.210 nan 0.000 0.438 207 G N 7.506 116.276 108.800 -0.049 0.000 2.356 207 G HA2 0.211 4.170 3.960 -0.001 0.000 0.288 207 G HA3 0.211 4.170 3.960 -0.001 0.000 0.288 207 G C -3.339 171.479 174.900 -0.137 0.000 1.302 207 G CA -0.841 44.205 45.100 -0.091 0.000 0.887 207 G HN 0.293 nan 8.290 nan 0.000 0.521 208 P HA 0.380 nan 4.420 nan 0.000 0.260 208 P C -0.229 176.864 177.300 -0.344 0.000 1.185 208 P CA -0.045 62.913 63.100 -0.237 0.000 0.763 208 P CB 0.386 31.914 31.700 -0.285 0.000 0.776 209 C N 3.817 123.013 119.300 -0.173 0.000 2.303 209 C HA 0.292 4.751 4.460 -0.001 0.000 0.326 209 C C 0.793 175.793 174.990 0.016 0.000 1.285 209 C CA -0.428 58.499 59.018 -0.152 0.000 1.675 209 C CB -0.121 27.569 27.740 -0.084 0.000 2.289 209 C HN 0.579 nan 8.230 nan 0.000 0.512 210 E N 1.991 122.174 120.200 -0.029 0.000 2.316 210 E HA 0.447 4.796 4.350 -0.001 0.000 0.275 210 E C 1.097 177.876 176.600 0.299 0.000 1.029 210 E CA 0.969 57.506 56.400 0.229 0.000 0.871 210 E CB 0.549 30.402 29.700 0.255 0.000 1.022 210 E HN 0.963 nan 8.360 nan 0.000 0.418 211 G N 4.309 113.371 108.800 0.437 0.000 2.622 211 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.307 211 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.307 211 G C 0.749 175.832 174.900 0.305 0.000 1.226 211 G CA 0.360 45.692 45.100 0.388 0.000 0.997 211 G HN 0.671 nan 8.290 nan 0.000 0.551 212 I N 2.291 123.002 120.570 0.235 0.000 2.676 212 I HA 0.051 4.221 4.170 -0.001 0.000 0.259 212 I C 2.943 179.236 176.117 0.293 0.000 1.194 212 I CA 2.195 63.644 61.300 0.248 0.000 1.473 212 I CB -0.221 37.889 38.000 0.184 0.000 1.096 212 I HN 0.770 nan 8.210 nan 0.000 0.443 213 S N -0.207 115.641 115.700 0.247 0.000 2.442 213 S HA -0.246 4.224 4.470 -0.001 0.000 0.236 213 S C 1.985 176.736 174.600 0.252 0.000 1.007 213 S CA 1.179 59.549 58.200 0.283 0.000 0.965 213 S CB -0.683 62.625 63.200 0.180 0.000 0.773 213 S HN 0.482 nan 8.310 nan 0.000 0.504 214 M N 3.093 122.788 119.600 0.159 0.000 2.084 214 M HA 0.087 4.567 4.480 -0.001 0.000 0.259 214 M C 2.222 178.514 176.300 -0.014 0.000 1.072 214 M CA 2.135 57.470 55.300 0.058 0.000 1.107 214 M CB -1.523 31.079 32.600 0.003 0.000 1.299 214 M HN 0.322 nan 8.290 nan 0.000 0.413 215 G N -0.385 108.355 108.800 -0.100 0.000 2.469 215 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 215 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 215 G C 1.214 176.073 174.900 -0.069 0.000 1.150 215 G CA 1.397 46.219 45.100 -0.464 0.000 0.763 215 G HN 0.539 nan 8.290 nan 0.000 0.561 216 D N 0.023 120.614 120.400 0.318 0.000 2.103 216 D HA -0.101 4.538 4.640 -0.001 0.000 0.190 216 D C 2.190 178.675 176.300 0.308 0.000 0.997 216 D CA 1.086 55.343 54.000 0.429 0.000 0.833 216 D CB -0.641 40.443 40.800 0.472 0.000 0.961 216 D HN 0.442 nan 8.370 nan 0.000 0.447 217 H N -0.349 118.831 119.070 0.184 0.000 2.321 217 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 217 H C 2.250 177.555 175.328 -0.039 0.000 1.087 217 H CA 0.653 56.738 56.048 0.061 0.000 1.319 217 H CB -0.192 29.625 29.762 0.090 0.000 1.379 217 H HN 0.048 nan 8.280 nan 0.000 0.501 218 L N 0.405 121.655 121.223 0.045 0.000 1.989 218 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 218 L C 2.129 178.934 176.870 -0.108 0.000 1.071 218 L CA 1.643 56.422 54.840 -0.103 0.000 0.749 218 L CB -0.896 40.980 42.059 -0.306 0.000 0.890 218 L HN 0.256 nan 8.230 nan 0.000 0.431 219 W N -1.389 119.856 121.300 -0.092 0.000 2.363 219 W HA -0.166 4.493 4.660 -0.001 0.000 0.296 219 W C 2.475 179.006 176.519 0.019 0.000 1.212 219 W CA 1.147 58.471 57.345 -0.035 0.000 1.260 219 W CB -0.328 29.120 29.460 -0.021 0.000 1.131 219 W HN -0.056 nan 8.180 nan 0.000 0.530 220 V N 0.413 120.425 119.914 0.164 0.000 2.358 220 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 220 V C 2.348 178.445 176.094 0.006 0.000 1.047 220 V CA 1.884 64.174 62.300 -0.017 0.000 1.035 220 V CB -1.524 29.997 31.823 -0.504 0.000 0.658 220 V HN 0.232 nan 8.190 nan 0.000 0.452 221 A N 0.208 122.988 122.820 -0.066 0.000 1.917 221 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 221 A C 2.366 180.014 177.584 0.108 0.000 1.182 221 A CA 2.223 54.232 52.037 -0.046 0.000 0.633 221 A CB -0.508 18.461 19.000 -0.051 0.000 0.819 221 A HN 0.548 nan 8.150 nan 0.000 0.448 222 R N -2.187 118.419 120.500 0.176 0.000 2.075 222 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 222 R C 2.021 178.446 176.300 0.208 0.000 1.126 222 R CA 1.418 57.643 56.100 0.209 0.000 0.963 222 R CB -0.518 29.936 30.300 0.256 0.000 0.858 222 R HN 0.576 nan 8.270 nan 0.000 0.435 223 F N 1.784 121.859 119.950 0.207 0.000 2.069 223 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 223 F C 2.007 177.898 175.800 0.152 0.000 1.113 223 F CA 1.509 59.621 58.000 0.188 0.000 1.214 223 F CB -0.215 38.868 39.000 0.139 0.000 0.978 223 F HN -0.108 nan 8.300 nan 0.000 0.474 224 I N -0.280 120.423 120.570 0.223 0.000 2.194 224 I HA -0.313 3.857 4.170 -0.001 0.000 0.246 224 I C 2.377 178.587 176.117 0.156 0.000 1.093 224 I CA 1.354 62.827 61.300 0.288 0.000 1.355 224 I CB -0.641 37.452 38.000 0.155 0.000 1.046 224 I HN 0.281 nan 8.210 nan 0.000 0.413 225 L N 0.373 121.589 121.223 -0.012 0.000 2.027 225 L HA -0.225 4.114 4.340 -0.001 0.000 0.206 225 L C 2.678 179.357 176.870 -0.318 0.000 1.074 225 L CA 1.986 56.638 54.840 -0.313 0.000 0.745 225 L CB -0.918 40.726 42.059 -0.691 0.000 0.898 225 L HN 0.225 nan 8.230 nan 0.000 0.433 226 H N -0.469 118.466 119.070 -0.225 0.000 2.352 226 H HA -0.072 4.483 4.556 -0.001 0.000 0.299 226 H C 2.374 177.484 175.328 -0.363 0.000 1.097 226 H CA 1.342 57.208 56.048 -0.303 0.000 1.311 226 H CB -0.064 29.514 29.762 -0.306 0.000 1.377 226 H HN 0.241 nan 8.280 nan 0.000 0.504 227 R N 0.619 120.880 120.500 -0.398 0.000 2.092 227 R HA -0.055 4.285 4.340 -0.001 0.000 0.231 227 R C 2.513 178.637 176.300 -0.293 0.000 1.119 227 R CA 0.475 56.239 56.100 -0.560 0.000 0.970 227 R CB -0.695 28.921 30.300 -1.141 0.000 0.864 227 R HN 0.171 nan 8.270 nan 0.000 0.440 228 V N 0.098 119.984 119.914 -0.047 0.000 2.295 228 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 228 V C 2.563 178.725 176.094 0.113 0.000 1.049 228 V CA 1.704 64.068 62.300 0.107 0.000 1.024 228 V CB -0.579 31.358 31.823 0.189 0.000 0.648 228 V HN 0.311 nan 8.190 nan 0.000 0.447 229 C N -0.420 118.892 119.300 0.019 0.000 2.429 229 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 229 C C 2.738 177.734 174.990 0.010 0.000 1.262 229 C CA 1.249 60.277 59.018 0.016 0.000 1.733 229 C CB -0.922 26.770 27.740 -0.081 0.000 2.010 229 C HN 0.674 nan 8.230 nan 0.000 0.483 230 E N 0.994 121.155 120.200 -0.065 0.000 2.049 230 E HA -0.268 4.081 4.350 -0.001 0.000 0.198 230 E C 1.540 178.086 176.600 -0.090 0.000 1.007 230 E CA 1.763 58.106 56.400 -0.094 0.000 0.809 230 E CB -0.181 29.418 29.700 -0.168 0.000 0.749 230 E HN 0.548 nan 8.360 nan 0.000 0.450 231 D N -0.335 119.984 120.400 -0.136 0.000 2.133 231 D HA -0.185 4.455 4.640 -0.001 0.000 0.195 231 D C 1.639 177.805 176.300 -0.223 0.000 0.997 231 D CA 1.110 54.980 54.000 -0.217 0.000 0.840 231 D CB -0.380 40.221 40.800 -0.332 0.000 0.947 231 D HN 0.249 nan 8.370 nan 0.000 0.452 232 F N -0.345 119.550 119.950 -0.093 0.000 2.710 232 F HA 0.192 4.718 4.527 -0.002 0.000 0.298 232 F C 1.973 177.720 175.800 -0.089 0.000 1.137 232 F CA 0.755 58.694 58.000 -0.101 0.000 1.444 232 F CB 0.059 38.972 39.000 -0.145 0.000 1.111 232 F HN 0.056 nan 8.300 nan 0.000 0.580 233 G N 0.717 109.567 108.800 0.084 0.000 2.136 233 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.242 233 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.242 233 G C 0.079 175.010 174.900 0.051 0.000 0.989 233 G CA 0.166 45.303 45.100 0.062 0.000 0.682 233 G HN 0.533 nan 8.290 nan 0.000 0.522 234 V N -2.255 117.661 119.914 0.003 0.000 3.096 234 V HA 0.907 5.027 4.120 -0.001 0.000 0.319 234 V C 0.482 176.550 176.094 -0.044 0.000 1.103 234 V CA -1.756 60.516 62.300 -0.047 0.000 1.016 234 V CB 2.145 33.815 31.823 -0.254 0.000 1.090 234 V HN 0.301 nan 8.190 nan 0.000 0.449 235 I N 1.647 122.194 120.570 -0.038 0.000 2.493 235 I HA 0.759 4.928 4.170 -0.001 0.000 0.298 235 I C 0.268 176.350 176.117 -0.058 0.000 0.998 235 I CA -0.791 60.482 61.300 -0.046 0.000 1.137 235 I CB 1.936 39.911 38.000 -0.041 0.000 1.310 235 I HN 0.952 nan 8.210 nan 0.000 0.445 236 A N 3.696 126.466 122.820 -0.084 0.000 2.288 236 A HA 0.635 4.955 4.320 -0.001 0.000 0.320 236 A C -0.300 177.135 177.584 -0.249 0.000 1.217 236 A CA -0.396 51.552 52.037 -0.148 0.000 0.840 236 A CB 1.132 19.916 19.000 -0.360 0.000 1.179 236 A HN 0.625 nan 8.150 nan 0.000 0.504 237 T N 1.496 115.943 114.554 -0.178 0.000 2.823 237 T HA 0.566 4.916 4.350 -0.001 0.000 0.279 237 T C -0.463 174.159 174.700 -0.129 0.000 0.998 237 T CA -0.291 61.693 62.100 -0.195 0.000 0.994 237 T CB 0.001 68.820 68.868 -0.083 0.000 0.960 237 T HN 0.350 nan 8.240 nan 0.000 0.448 238 F N 1.736 121.725 119.950 0.066 0.000 2.641 238 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 238 F C 0.984 176.793 175.800 0.014 0.000 1.098 238 F CA -1.366 56.653 58.000 0.032 0.000 1.318 238 F CB -0.575 38.427 39.000 0.003 0.000 1.035 238 F HN 0.541 nan 8.300 nan 0.000 0.551 239 D N 2.733 123.212 120.400 0.132 0.000 2.493 239 D HA -0.014 4.626 4.640 -0.001 0.000 0.240 239 D C -1.353 174.996 176.300 0.081 0.000 1.142 239 D CA -0.909 53.142 54.000 0.085 0.000 0.872 239 D CB 1.092 41.915 40.800 0.038 0.000 1.173 239 D HN -0.041 nan 8.370 nan 0.000 0.467 240 P HA -0.051 nan 4.420 nan 0.000 0.233 240 P C -0.206 177.134 177.300 0.066 0.000 1.167 240 P CA 0.796 63.934 63.100 0.064 0.000 0.770 240 P CB 0.294 32.032 31.700 0.062 0.000 0.837 241 K N 0.212 120.651 120.400 0.064 0.000 3.088 241 K HA 0.238 4.557 4.320 -0.001 0.000 0.193 241 K C -2.087 174.545 176.600 0.054 0.000 1.176 241 K CA -1.412 54.919 56.287 0.073 0.000 0.907 241 K CB 0.500 33.049 32.500 0.082 0.000 1.139 241 K HN -0.211 nan 8.250 nan 0.000 0.597 242 P HA -0.070 nan 4.420 nan 0.000 0.218 242 P C -0.000 177.277 177.300 -0.038 0.000 1.149 242 P CA 0.735 63.818 63.100 -0.029 0.000 0.817 242 P CB 0.374 32.022 31.700 -0.087 0.000 0.785 243 I N 1.658 122.238 120.570 0.017 0.000 2.439 243 I HA 0.301 4.471 4.170 -0.001 0.000 0.285 243 I C -2.441 173.815 176.117 0.232 0.000 1.021 243 I CA -3.157 58.189 61.300 0.077 0.000 1.091 243 I CB 1.733 39.717 38.000 -0.027 0.000 1.242 243 I HN -0.159 nan 8.210 nan 0.000 0.439 244 P HA 0.401 nan 4.420 nan 0.000 0.274 244 P C 0.334 177.823 177.300 0.315 0.000 1.246 244 P CA 0.561 63.798 63.100 0.227 0.000 0.795 244 P CB 1.480 33.282 31.700 0.169 0.000 1.006 245 G N 1.680 110.606 108.800 0.211 0.000 2.466 245 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 245 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 245 G C -0.213 174.727 174.900 0.067 0.000 1.237 245 G CA -0.435 44.750 45.100 0.142 0.000 0.954 245 G HN 0.556 nan 8.290 nan 0.000 0.580 246 N N 1.317 119.943 118.700 -0.123 0.000 2.878 246 N HA 0.262 5.001 4.740 -0.001 0.000 0.282 246 N C -1.005 174.187 175.510 -0.531 0.000 1.284 246 N CA 0.508 53.380 53.050 -0.297 0.000 1.053 246 N CB -0.386 37.867 38.487 -0.390 0.000 1.382 246 N HN 0.388 nan 8.380 nan 0.000 0.529 247 W N 0.186 121.535 121.300 0.081 0.000 2.702 247 W HA 0.344 5.004 4.660 0.000 0.000 0.331 247 W C 0.639 177.212 176.519 0.089 0.000 1.049 247 W CA -0.885 56.533 57.345 0.122 0.000 1.230 247 W CB 0.916 30.516 29.460 0.233 0.000 1.408 247 W HN -0.058 nan 8.180 nan 0.000 0.492 248 N N 1.302 120.181 118.700 0.299 0.000 2.458 248 N HA 0.116 4.856 4.740 -0.001 0.000 0.258 248 N C 0.449 176.050 175.510 0.152 0.000 1.219 248 N CA 0.423 53.572 53.050 0.166 0.000 0.902 248 N CB 0.743 39.310 38.487 0.133 0.000 1.076 248 N HN 0.703 nan 8.380 nan 0.000 0.455 249 G N 1.204 110.070 108.800 0.110 0.000 2.621 249 G HA2 0.504 4.464 3.960 -0.001 0.000 0.271 249 G HA3 0.504 4.464 3.960 -0.001 0.000 0.271 249 G C -0.997 173.940 174.900 0.063 0.000 1.236 249 G CA -0.437 44.717 45.100 0.090 0.000 0.958 249 G HN 0.696 nan 8.290 nan 0.000 0.512 250 A N -0.593 122.256 122.820 0.049 0.000 2.318 250 A HA 0.820 5.139 4.320 -0.001 0.000 0.317 250 A C 0.390 177.970 177.584 -0.007 0.000 1.159 250 A CA 0.103 52.149 52.037 0.015 0.000 0.799 250 A CB 1.305 20.327 19.000 0.036 0.000 1.194 250 A HN 1.325 nan 8.150 nan 0.000 0.479 251 G N -0.855 107.902 108.800 -0.072 0.000 2.820 251 G HA2 0.487 4.446 3.960 -0.001 0.000 0.291 251 G HA3 0.487 4.446 3.960 -0.001 0.000 0.291 251 G C -0.746 174.010 174.900 -0.241 0.000 1.323 251 G CA -0.331 44.708 45.100 -0.102 0.000 1.055 251 G HN 1.087 nan 8.290 nan 0.000 0.520 252 C N 1.217 120.388 119.300 -0.215 0.000 3.495 252 C HA 0.435 4.894 4.460 -0.001 0.000 0.201 252 C C 0.245 175.143 174.990 -0.154 0.000 1.408 252 C CA -0.765 58.086 59.018 -0.278 0.000 1.367 252 C CB -2.205 25.341 27.740 -0.323 0.000 1.845 252 C HN 0.748 nan 8.230 nan 0.000 0.500 253 H N 1.477 120.477 119.070 -0.117 0.000 3.094 253 H HA 0.081 4.637 4.556 -0.001 0.000 0.320 253 H C 0.507 175.794 175.328 -0.068 0.000 1.000 253 H CA 0.577 56.586 56.048 -0.064 0.000 1.413 253 H CB 0.561 30.318 29.762 -0.009 0.000 1.405 253 H HN 0.410 nan 8.280 nan 0.000 0.586 254 T N 5.072 119.676 114.554 0.082 0.000 2.821 254 T HA 0.140 4.489 4.350 -0.001 0.000 0.307 254 T C 0.159 174.936 174.700 0.128 0.000 1.034 254 T CA -0.973 61.161 62.100 0.056 0.000 0.953 254 T CB 0.246 69.097 68.868 -0.028 0.000 0.968 254 T HN 0.566 nan 8.240 nan 0.000 0.462 255 N N 2.554 121.325 118.700 0.118 0.000 2.524 255 N HA 0.544 5.284 4.740 -0.001 0.000 0.283 255 N C -1.189 174.390 175.510 0.114 0.000 1.142 255 N CA -0.318 52.793 53.050 0.102 0.000 0.984 255 N CB 1.464 39.945 38.487 -0.011 0.000 1.155 255 N HN 0.429 nan 8.380 nan 0.000 0.467 256 F N 0.916 120.720 119.950 -0.243 0.000 2.604 256 F HA 0.383 4.909 4.527 -0.001 0.000 0.316 256 F C -1.165 174.428 175.800 -0.345 0.000 1.136 256 F CA -0.885 56.876 58.000 -0.399 0.000 0.989 256 F CB 1.079 39.796 39.000 -0.472 0.000 1.258 256 F HN 0.486 nan 8.300 nan 0.000 0.451 257 S N 2.447 117.793 115.700 -0.589 0.000 2.579 257 S HA 0.864 5.333 4.470 -0.001 0.000 0.272 257 S C -0.802 173.376 174.600 -0.704 0.000 1.141 257 S CA -0.303 57.492 58.200 -0.675 0.000 0.843 257 S CB 1.784 64.831 63.200 -0.256 0.000 1.122 257 S HN 0.981 nan 8.310 nan 0.000 0.468 258 T N -1.507 112.703 114.554 -0.573 0.000 2.949 258 T HA 0.497 4.847 4.350 -0.001 0.000 0.287 258 T C 1.009 175.476 174.700 -0.388 0.000 1.034 258 T CA -0.837 61.023 62.100 -0.400 0.000 1.018 258 T CB 1.503 70.207 68.868 -0.273 0.000 1.135 258 T HN 0.828 nan 8.240 nan 0.000 0.532 259 K N 0.275 120.475 120.400 -0.333 0.000 2.059 259 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 259 K C 2.269 178.733 176.600 -0.227 0.000 1.050 259 K CA 1.787 57.896 56.287 -0.296 0.000 0.927 259 K CB -0.894 31.517 32.500 -0.148 0.000 0.714 259 K HN 0.705 nan 8.250 nan 0.000 0.447 260 A N 0.857 123.545 122.820 -0.219 0.000 1.930 260 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 260 A C 2.095 179.648 177.584 -0.052 0.000 1.175 260 A CA 1.526 53.436 52.037 -0.211 0.000 0.627 260 A CB -0.383 18.308 19.000 -0.514 0.000 0.815 260 A HN 0.382 nan 8.150 nan 0.000 0.443 261 M N -1.169 118.385 119.600 -0.076 0.000 2.229 261 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 261 M C 2.229 178.506 176.300 -0.039 0.000 1.063 261 M CA 1.227 56.524 55.300 -0.005 0.000 1.114 261 M CB -0.200 32.359 32.600 -0.068 0.000 1.387 261 M HN 0.316 nan 8.290 nan 0.000 0.420 262 R N 0.022 120.449 120.500 -0.122 0.000 2.153 262 R HA 0.036 4.376 4.340 -0.001 0.000 0.218 262 R C 0.498 176.761 176.300 -0.063 0.000 1.072 262 R CA 0.440 56.473 56.100 -0.112 0.000 0.990 262 R CB -0.015 30.138 30.300 -0.245 0.000 0.889 262 R HN 0.443 nan 8.270 nan 0.000 0.452 263 E N 1.034 121.202 120.200 -0.054 0.000 2.391 263 E HA -0.016 4.334 4.350 -0.001 0.000 0.255 263 E C -0.237 176.370 176.600 0.011 0.000 1.187 263 E CA -0.318 56.069 56.400 -0.021 0.000 0.941 263 E CB 0.513 30.204 29.700 -0.016 0.000 1.010 263 E HN 0.005 nan 8.360 nan 0.000 0.458 264 E N 1.326 121.533 120.200 0.012 0.000 2.442 264 E HA -0.102 4.247 4.350 -0.001 0.000 0.262 264 E C -0.184 176.428 176.600 0.020 0.000 1.004 264 E CA 0.402 56.810 56.400 0.012 0.000 0.928 264 E CB 0.105 29.809 29.700 0.008 0.000 0.937 264 E HN 0.547 nan 8.360 nan 0.000 0.446 265 N N 0.552 119.253 118.700 0.002 0.000 2.741 265 N HA -0.211 4.529 4.740 -0.001 0.000 0.251 265 N C 0.948 176.446 175.510 -0.021 0.000 1.112 265 N CA 0.563 53.601 53.050 -0.020 0.000 0.750 265 N CB -0.871 37.596 38.487 -0.033 0.000 1.119 265 N HN 0.668 nan 8.380 nan 0.000 0.561 266 G N -0.132 108.689 108.800 0.035 0.000 2.708 266 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.210 266 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.210 266 G C 1.326 176.248 174.900 0.037 0.000 1.141 266 G CA 0.519 45.683 45.100 0.106 0.000 0.788 266 G HN 0.311 nan 8.290 nan 0.000 0.531 267 L N 0.901 122.110 121.223 -0.024 0.000 2.131 267 L HA 0.001 4.340 4.340 -0.001 0.000 0.210 267 L C 2.596 179.412 176.870 -0.090 0.000 1.092 267 L CA 2.167 56.982 54.840 -0.042 0.000 0.759 267 L CB -0.368 41.660 42.059 -0.052 0.000 0.903 267 L HN 0.258 nan 8.230 nan 0.000 0.435 268 K N -1.266 119.026 120.400 -0.180 0.000 2.044 268 K HA -0.266 4.054 4.320 -0.001 0.000 0.210 268 K C 2.067 178.473 176.600 -0.324 0.000 1.049 268 K CA 2.290 58.390 56.287 -0.312 0.000 0.927 268 K CB -0.426 31.774 32.500 -0.500 0.000 0.713 268 K HN 0.407 nan 8.250 nan 0.000 0.443 269 Y N 0.984 121.267 120.300 -0.027 0.000 2.314 269 Y HA -0.038 4.511 4.550 -0.001 0.000 0.293 269 Y C 2.156 178.048 175.900 -0.013 0.000 1.129 269 Y CA 0.680 58.766 58.100 -0.023 0.000 1.201 269 Y CB -0.257 38.184 38.460 -0.031 0.000 0.999 269 Y HN 0.015 nan 8.280 nan 0.000 0.541 270 I N 0.232 120.867 120.570 0.108 0.000 2.118 270 I HA -0.337 3.833 4.170 -0.001 0.000 0.241 270 I C 2.061 178.124 176.117 -0.090 0.000 1.070 270 I CA 1.832 63.179 61.300 0.078 0.000 1.327 270 I CB -0.455 37.602 38.000 0.096 0.000 1.034 270 I HN 0.278 nan 8.210 nan 0.000 0.405 271 E N 0.497 120.647 120.200 -0.083 0.000 2.110 271 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 271 E C 2.094 178.644 176.600 -0.083 0.000 0.988 271 E CA 1.023 57.361 56.400 -0.105 0.000 0.804 271 E CB -0.052 29.595 29.700 -0.088 0.000 0.745 271 E HN 0.496 nan 8.360 nan 0.000 0.458 272 E N 0.517 120.691 120.200 -0.043 0.000 2.051 272 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 272 E C 2.120 178.723 176.600 0.006 0.000 0.991 272 E CA 0.946 57.344 56.400 -0.002 0.000 0.799 272 E CB -0.111 29.627 29.700 0.064 0.000 0.748 272 E HN 0.237 nan 8.360 nan 0.000 0.449 273 A N 1.075 123.908 122.820 0.022 0.000 1.902 273 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 273 A C 2.156 179.695 177.584 -0.075 0.000 1.181 273 A CA 1.161 53.232 52.037 0.057 0.000 0.623 273 A CB -0.604 18.523 19.000 0.211 0.000 0.818 273 A HN 0.164 nan 8.150 nan 0.000 0.443 274 I N -0.777 119.634 120.570 -0.265 0.000 2.286 274 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 274 I C 2.533 178.604 176.117 -0.076 0.000 1.115 274 I CA 1.689 62.852 61.300 -0.228 0.000 1.392 274 I CB -0.244 37.592 38.000 -0.273 0.000 1.065 274 I HN 0.391 nan 8.210 nan 0.000 0.418 275 E N 1.647 121.802 120.200 -0.076 0.000 2.058 275 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 275 E C 2.043 178.580 176.600 -0.104 0.000 0.997 275 E CA 1.712 58.068 56.400 -0.074 0.000 0.801 275 E CB -0.034 29.637 29.700 -0.049 0.000 0.746 275 E HN 0.299 nan 8.360 nan 0.000 0.450 276 K N -0.179 120.183 120.400 -0.063 0.000 2.057 276 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 276 K C 2.273 178.805 176.600 -0.113 0.000 1.049 276 K CA 1.420 57.676 56.287 -0.051 0.000 0.931 276 K CB -0.264 32.250 32.500 0.023 0.000 0.714 276 K HN 0.173 nan 8.250 nan 0.000 0.440 277 L N 1.232 122.372 121.223 -0.138 0.000 2.079 277 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 277 L C 2.588 179.076 176.870 -0.637 0.000 1.081 277 L CA 1.459 56.139 54.840 -0.266 0.000 0.752 277 L CB -0.718 41.305 42.059 -0.060 0.000 0.896 277 L HN 0.292 nan 8.230 nan 0.000 0.433 278 S N -0.795 114.379 115.700 -0.876 0.000 2.442 278 S HA -0.120 4.350 4.470 -0.001 0.000 0.236 278 S C 1.764 176.011 174.600 -0.588 0.000 1.007 278 S CA 0.666 58.088 58.200 -1.296 0.000 0.965 278 S CB -0.169 62.617 63.200 -0.690 0.000 0.773 278 S HN 0.288 nan 8.310 nan 0.000 0.504 279 K N 1.086 121.287 120.400 -0.330 0.000 2.426 279 K HA 0.225 4.545 4.320 -0.001 0.000 0.193 279 K C 0.719 177.261 176.600 -0.096 0.000 1.028 279 K CA 0.260 56.450 56.287 -0.162 0.000 1.047 279 K CB 0.001 32.438 32.500 -0.104 0.000 0.821 279 K HN 0.483 nan 8.250 nan 0.000 0.513 280 R N -0.157 120.283 120.500 -0.101 0.000 2.734 280 R HA 0.110 4.450 4.340 -0.001 0.000 0.395 280 R C 0.561 176.938 176.300 0.128 0.000 1.096 280 R CA -0.080 56.051 56.100 0.052 0.000 1.071 280 R CB 0.102 30.483 30.300 0.135 0.000 1.348 280 R HN 0.113 nan 8.270 nan 0.000 0.600 281 H N 1.584 120.641 119.070 -0.021 0.000 2.321 281 H HA -0.078 4.477 4.556 -0.001 0.000 0.300 281 H C 1.619 177.010 175.328 0.104 0.000 1.087 281 H CA 2.099 58.183 56.048 0.060 0.000 1.319 281 H CB 0.513 30.339 29.762 0.108 0.000 1.379 281 H HN 0.214 nan 8.280 nan 0.000 0.501 282 Q N -1.256 118.553 119.800 0.014 0.000 2.119 282 Q HA -0.163 4.177 4.340 -0.001 0.000 0.201 282 Q C 1.927 177.909 176.000 -0.031 0.000 0.972 282 Q CA 1.353 57.127 55.803 -0.049 0.000 0.847 282 Q CB -0.248 28.522 28.738 0.054 0.000 0.903 282 Q HN 0.572 nan 8.270 nan 0.000 0.433 283 Y N 0.811 121.081 120.300 -0.051 0.000 2.181 283 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 283 Y C 2.031 177.804 175.900 -0.211 0.000 1.146 283 Y CA 1.761 59.813 58.100 -0.079 0.000 1.164 283 Y CB -0.154 38.294 38.460 -0.020 0.000 0.982 283 Y HN 0.207 nan 8.280 nan 0.000 0.515 284 H N -0.934 117.924 119.070 -0.353 0.000 2.389 284 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 284 H C 2.224 176.962 175.328 -0.983 0.000 1.081 284 H CA 1.429 56.994 56.048 -0.805 0.000 1.345 284 H CB 0.138 29.510 29.762 -0.650 0.000 1.393 284 H HN 0.313 nan 8.280 nan 0.000 0.520 285 I N 1.072 121.360 120.570 -0.470 0.000 2.208 285 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 285 I C 2.371 178.375 176.117 -0.189 0.000 1.097 285 I CA 1.189 62.324 61.300 -0.275 0.000 1.363 285 I CB -0.735 37.118 38.000 -0.246 0.000 1.051 285 I HN 0.204 nan 8.210 nan 0.000 0.413 286 R N 0.372 120.731 120.500 -0.236 0.000 2.148 286 R HA -0.039 4.301 4.340 -0.001 0.000 0.227 286 R C 2.096 178.272 176.300 -0.206 0.000 1.103 286 R CA 1.222 57.214 56.100 -0.180 0.000 0.983 286 R CB -0.176 30.028 30.300 -0.161 0.000 0.874 286 R HN 0.327 nan 8.270 nan 0.000 0.451 287 A N -0.397 122.211 122.820 -0.353 0.000 2.169 287 A HA -0.042 4.277 4.320 -0.001 0.000 0.212 287 A C 0.804 178.440 177.584 0.087 0.000 1.153 287 A CA 0.589 52.485 52.037 -0.235 0.000 0.756 287 A CB 0.059 18.780 19.000 -0.464 0.000 0.813 287 A HN 0.220 nan 8.150 nan 0.000 0.471 288 Y N 0.285 120.521 120.300 -0.106 0.000 2.485 288 Y HA 0.265 4.815 4.550 -0.001 0.000 0.260 288 Y C -0.084 175.795 175.900 -0.034 0.000 1.173 288 Y CA -0.779 57.289 58.100 -0.054 0.000 1.252 288 Y CB -0.109 38.344 38.460 -0.013 0.000 1.123 288 Y HN 0.663 nan 8.280 nan 0.000 0.524 289 D N -3.644 116.821 120.400 0.109 0.000 2.622 289 D HA 0.293 4.933 4.640 -0.001 0.000 0.255 289 D C -2.790 173.544 176.300 0.056 0.000 1.246 289 D CA -1.915 52.125 54.000 0.067 0.000 0.795 289 D CB 1.645 42.484 40.800 0.064 0.000 1.369 289 D HN -0.321 nan 8.370 nan 0.000 0.425 290 P HA 0.038 nan 4.420 nan 0.000 0.230 290 P C 0.228 177.558 177.300 0.051 0.000 1.158 290 P CA 0.759 63.899 63.100 0.066 0.000 0.769 290 P CB 0.215 31.966 31.700 0.085 0.000 0.807 291 K N -0.893 119.534 120.400 0.045 0.000 2.498 291 K HA 0.334 4.653 4.320 -0.001 0.000 0.207 291 K C 0.745 177.361 176.600 0.026 0.000 1.033 291 K CA 0.321 56.629 56.287 0.036 0.000 1.138 291 K CB -0.106 32.417 32.500 0.038 0.000 0.860 291 K HN 0.042 nan 8.250 nan 0.000 0.490 292 G N 0.863 109.674 108.800 0.018 0.000 2.160 292 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.251 292 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.251 292 G C 0.684 175.582 174.900 -0.003 0.000 1.008 292 G CA 0.479 45.578 45.100 -0.003 0.000 0.724 292 G HN 0.567 nan 8.290 nan 0.000 0.514 293 G N -1.534 107.276 108.800 0.015 0.000 2.316 293 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.203 293 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.203 293 G C 1.293 176.216 174.900 0.037 0.000 0.999 293 G CA 0.524 45.637 45.100 0.023 0.000 0.649 293 G HN 1.043 nan 8.290 nan 0.000 0.489 294 L N 0.717 121.961 121.223 0.035 0.000 2.083 294 L HA 0.014 4.353 4.340 -0.001 0.000 0.209 294 L C 2.463 179.360 176.870 0.045 0.000 1.083 294 L CA 1.818 56.682 54.840 0.039 0.000 0.752 294 L CB -0.452 41.628 42.059 0.035 0.000 0.899 294 L HN 0.144 nan 8.230 nan 0.000 0.433 295 D N -0.019 120.410 120.400 0.048 0.000 2.084 295 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 295 D C 1.965 178.300 176.300 0.060 0.000 0.985 295 D CA 0.981 55.013 54.000 0.053 0.000 0.826 295 D CB -0.294 40.540 40.800 0.056 0.000 0.978 295 D HN 0.133 nan 8.370 nan 0.000 0.456 296 N N 0.609 119.348 118.700 0.065 0.000 2.272 296 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 296 N C 1.561 177.115 175.510 0.074 0.000 1.014 296 N CA 0.901 53.996 53.050 0.075 0.000 0.870 296 N CB -0.175 38.366 38.487 0.091 0.000 0.975 296 N HN 0.109 nan 8.380 nan 0.000 0.433 297 A N 1.058 123.917 122.820 0.065 0.000 1.978 297 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 297 A C 2.176 179.797 177.584 0.062 0.000 1.170 297 A CA 1.161 53.235 52.037 0.063 0.000 0.636 297 A CB -0.355 18.678 19.000 0.055 0.000 0.810 297 A HN 0.301 nan 8.150 nan 0.000 0.448 298 R N -1.303 119.233 120.500 0.061 0.000 2.189 298 R HA -0.045 4.295 4.340 -0.001 0.000 0.223 298 R C 2.350 178.692 176.300 0.070 0.000 1.092 298 R CA 1.357 57.496 56.100 0.064 0.000 0.989 298 R CB -0.150 30.188 30.300 0.062 0.000 0.876 298 R HN 0.642 nan 8.270 nan 0.000 0.457 299 R N 0.516 121.059 120.500 0.072 0.000 2.087 299 R HA 0.126 4.465 4.340 -0.001 0.000 0.213 299 R C 0.362 176.705 176.300 0.072 0.000 1.137 299 R CA 0.224 56.369 56.100 0.075 0.000 1.022 299 R CB 0.276 30.622 30.300 0.077 0.000 0.920 299 R HN 0.043 nan 8.270 nan 0.000 0.451 300 L N 2.312 123.581 121.223 0.078 0.000 2.404 300 L HA 0.093 4.432 4.340 -0.001 0.000 0.277 300 L C 0.756 177.667 176.870 0.068 0.000 1.184 300 L CA -0.015 54.873 54.840 0.080 0.000 1.013 300 L CB 1.157 43.279 42.059 0.105 0.000 1.318 300 L HN 0.339 nan 8.230 nan 0.000 0.435 301 T N 0.729 115.315 114.554 0.052 0.000 3.000 301 T HA 0.370 4.720 4.350 -0.001 0.000 0.248 301 T C 0.709 175.425 174.700 0.027 0.000 1.034 301 T CA 0.654 62.778 62.100 0.040 0.000 1.060 301 T CB 0.305 69.195 68.868 0.036 0.000 0.983 301 T HN 0.823 nan 8.240 nan 0.000 0.482 307 S N 1.350 117.054 115.700 0.006 0.000 2.654 307 S HA 0.601 5.071 4.470 -0.001 0.000 0.283 307 S C -0.165 174.451 174.600 0.026 0.000 1.180 307 S CA -0.807 57.389 58.200 -0.006 0.000 1.021 307 S CB 1.311 64.496 63.200 -0.024 0.000 1.018 307 S HN 0.430 nan 8.310 nan 0.000 0.532 308 N N 0.250 118.960 118.700 0.017 0.000 2.525 308 N HA 0.114 4.854 4.740 -0.001 0.000 0.271 308 N C 0.875 176.443 175.510 0.096 0.000 1.194 308 N CA -0.227 52.849 53.050 0.044 0.000 0.964 308 N CB 0.712 39.215 38.487 0.027 0.000 1.126 308 N HN 0.783 nan 8.380 nan 0.000 0.452 309 I N 3.003 123.649 120.570 0.126 0.000 2.394 309 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 309 I C 1.256 177.562 176.117 0.315 0.000 1.136 309 I CA 1.015 62.435 61.300 0.201 0.000 1.425 309 I CB 0.049 38.130 38.000 0.135 0.000 1.079 309 I HN 0.544 nan 8.210 nan 0.000 0.425 310 N N 0.496 119.308 118.700 0.187 0.000 2.422 310 N HA 0.021 4.760 4.740 -0.001 0.000 0.181 310 N C -0.447 175.098 175.510 0.058 0.000 1.080 310 N CA 0.469 53.619 53.050 0.167 0.000 0.893 310 N CB 0.149 38.696 38.487 0.098 0.000 0.973 310 N HN 0.342 nan 8.380 nan 0.000 0.456 311 D N 0.365 120.743 120.400 -0.036 0.000 2.278 311 D HA 0.163 4.802 4.640 -0.001 0.000 0.245 311 D C -0.875 175.239 176.300 -0.309 0.000 1.052 311 D CA -0.459 53.462 54.000 -0.132 0.000 0.834 311 D CB 1.482 42.248 40.800 -0.058 0.000 1.194 311 D HN -0.066 nan 8.370 nan 0.000 0.481 312 F N 2.232 121.900 119.950 -0.470 0.000 2.420 312 F HA 0.317 4.843 4.527 -0.001 0.000 0.352 312 F C 0.090 175.795 175.800 -0.159 0.000 1.108 312 F CA -0.240 57.541 58.000 -0.364 0.000 1.162 312 F CB 0.633 39.467 39.000 -0.277 0.000 1.118 312 F HN 0.200 nan 8.300 nan 0.000 0.510 313 S N 4.204 119.512 115.700 -0.654 0.000 2.595 313 S HA 0.969 5.439 4.470 -0.001 0.000 0.281 313 S C -1.045 173.200 174.600 -0.592 0.000 1.117 313 S CA -0.768 57.173 58.200 -0.433 0.000 0.873 313 S CB 1.672 64.735 63.200 -0.228 0.000 1.108 313 S HN 1.040 nan 8.310 nan 0.000 0.477 314 A N 0.080 122.720 122.820 -0.300 0.000 2.549 314 A HA 1.018 5.338 4.320 -0.001 0.000 0.297 314 A C -0.197 177.319 177.584 -0.113 0.000 1.061 314 A CA -0.354 51.559 52.037 -0.208 0.000 0.690 314 A CB 1.470 20.389 19.000 -0.134 0.000 1.287 314 A HN 1.973 nan 8.150 nan 0.000 0.402 315 G N -0.607 108.139 108.800 -0.090 0.000 2.579 315 G HA2 0.575 4.535 3.960 -0.001 0.000 0.292 315 G HA3 0.575 4.535 3.960 -0.001 0.000 0.292 315 G C -1.364 173.505 174.900 -0.052 0.000 1.484 315 G CA -0.417 44.644 45.100 -0.064 0.000 0.813 315 G HN 1.185 nan 8.290 nan 0.000 0.515 316 V N 1.420 121.308 119.914 -0.044 0.000 2.572 316 V HA 0.400 4.520 4.120 -0.001 0.000 0.291 316 V C 1.549 177.622 176.094 -0.036 0.000 1.039 316 V CA 1.318 63.595 62.300 -0.039 0.000 1.055 316 V CB 0.524 32.325 31.823 -0.037 0.000 0.969 316 V HN 2.507 nan 8.190 nan 0.000 0.482 317 A N 4.374 127.175 122.820 -0.031 0.000 2.861 317 A HA -0.214 4.106 4.320 -0.001 0.000 0.261 317 A C 0.821 178.384 177.584 -0.035 0.000 1.351 317 A CA 1.179 53.200 52.037 -0.027 0.000 0.904 317 A CB -1.983 17.003 19.000 -0.023 0.000 1.076 317 A HN 0.871 nan 8.150 nan 0.000 0.729 318 N N 0.110 118.783 118.700 -0.045 0.000 2.602 318 N HA 0.312 5.052 4.740 -0.001 0.000 0.238 318 N C 0.922 176.391 175.510 -0.068 0.000 1.084 318 N CA -0.381 52.635 53.050 -0.057 0.000 0.952 318 N CB 0.136 38.584 38.487 -0.065 0.000 1.244 318 N HN 0.512 nan 8.380 nan 0.000 0.512 319 R N 0.762 121.223 120.500 -0.064 0.000 2.339 319 R HA 0.084 4.423 4.340 -0.001 0.000 0.199 319 R C 0.700 176.956 176.300 -0.074 0.000 1.018 319 R CA 0.420 56.475 56.100 -0.075 0.000 1.036 319 R CB 0.286 30.549 30.300 -0.061 0.000 0.899 319 R HN 0.343 nan 8.270 nan 0.000 0.473 320 S N 0.004 115.662 115.700 -0.070 0.000 2.535 320 S HA 0.197 4.667 4.470 -0.001 0.000 0.214 320 S C 0.546 175.098 174.600 -0.081 0.000 0.980 320 S CA -0.212 57.950 58.200 -0.064 0.000 0.907 320 S CB 0.747 63.913 63.200 -0.057 0.000 0.790 320 S HN 0.333 nan 8.310 nan 0.000 0.510 321 A N 1.016 123.774 122.820 -0.104 0.000 2.264 321 A HA 0.640 4.959 4.320 -0.001 0.000 0.304 321 A C 1.260 178.746 177.584 -0.163 0.000 1.100 321 A CA -0.480 51.468 52.037 -0.148 0.000 0.839 321 A CB 0.422 19.327 19.000 -0.159 0.000 1.121 321 A HN 0.200 nan 8.150 nan 0.000 0.496 322 S N -0.130 115.419 115.700 -0.252 0.000 2.368 322 S HA -0.020 4.450 4.470 -0.001 0.000 0.225 322 S C 0.621 175.133 174.600 -0.146 0.000 1.030 322 S CA 1.008 59.080 58.200 -0.213 0.000 0.999 322 S CB -0.248 62.700 63.200 -0.420 0.000 0.844 322 S HN 0.547 nan 8.310 nan 0.000 0.459 323 I N 1.414 121.850 120.570 -0.223 0.000 2.433 323 I HA 0.443 4.612 4.170 -0.001 0.000 0.292 323 I C -0.011 176.077 176.117 -0.049 0.000 1.001 323 I CA -0.568 60.703 61.300 -0.049 0.000 1.119 323 I CB 1.592 39.581 38.000 -0.018 0.000 1.289 323 I HN 0.108 nan 8.210 nan 0.000 0.438 324 R N 6.608 127.121 120.500 0.022 0.000 2.445 324 R HA 0.651 4.990 4.340 -0.001 0.000 0.308 324 R C -1.149 175.188 176.300 0.063 0.000 0.961 324 R CA -0.569 55.536 56.100 0.008 0.000 0.862 324 R CB 1.372 31.660 30.300 -0.021 0.000 1.144 324 R HN 0.571 nan 8.270 nan 0.000 0.447 325 I N 7.049 127.629 120.570 0.016 0.000 2.301 325 I HA 0.267 4.436 4.170 -0.001 0.000 0.292 325 I C -1.974 174.117 176.117 -0.043 0.000 1.046 325 I CA -2.428 58.870 61.300 -0.004 0.000 1.282 325 I CB 1.426 39.411 38.000 -0.024 0.000 1.409 325 I HN 0.425 nan 8.210 nan 0.000 0.484 326 P HA 0.068 nan 4.420 nan 0.000 0.269 326 P C 0.592 177.848 177.300 -0.072 0.000 1.215 326 P CA -0.278 62.781 63.100 -0.069 0.000 0.780 326 P CB 0.697 32.332 31.700 -0.108 0.000 0.898 327 R N 1.416 121.895 120.500 -0.036 0.000 2.091 327 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 327 R C 1.819 178.097 176.300 -0.036 0.000 1.136 327 R CA 2.558 58.640 56.100 -0.030 0.000 0.959 327 R CB -0.956 29.336 30.300 -0.012 0.000 0.856 327 R HN 0.648 nan 8.270 nan 0.000 0.437 328 T N -1.855 112.680 114.554 -0.032 0.000 2.759 328 T HA -0.100 4.249 4.350 -0.001 0.000 0.269 328 T C 1.953 176.620 174.700 -0.055 0.000 1.042 328 T CA 1.534 63.619 62.100 -0.025 0.000 1.140 328 T CB -0.578 68.294 68.868 0.007 0.000 0.864 328 T HN 0.062 nan 8.240 nan 0.000 0.455 329 V N 2.055 121.898 119.914 -0.119 0.000 2.307 329 V HA 0.025 4.145 4.120 -0.001 0.000 0.245 329 V C 3.125 179.167 176.094 -0.086 0.000 1.045 329 V CA 1.717 63.931 62.300 -0.143 0.000 1.024 329 V CB -1.605 30.052 31.823 -0.277 0.000 0.651 329 V HN 0.668 nan 8.190 nan 0.000 0.449 330 G N -0.604 108.151 108.800 -0.075 0.000 2.491 330 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 330 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 330 G C 1.489 176.365 174.900 -0.040 0.000 1.180 330 G CA 0.865 45.933 45.100 -0.052 0.000 0.774 330 G HN 0.464 nan 8.290 nan 0.000 0.562 331 Q N 0.406 120.185 119.800 -0.034 0.000 2.002 331 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 331 Q C 2.434 178.421 176.000 -0.021 0.000 0.988 331 Q CA 1.588 57.378 55.803 -0.023 0.000 0.843 331 Q CB -0.455 28.273 28.738 -0.015 0.000 0.908 331 Q HN 0.649 nan 8.270 nan 0.000 0.420 332 E N 0.588 120.776 120.200 -0.021 0.000 2.418 332 E HA -0.073 4.277 4.350 -0.001 0.000 0.197 332 E C -0.024 176.565 176.600 -0.018 0.000 1.026 332 E CA -0.024 56.368 56.400 -0.014 0.000 0.862 332 E CB 0.131 29.828 29.700 -0.005 0.000 0.799 332 E HN 0.209 nan 8.360 nan 0.000 0.518 333 K N 0.366 120.749 120.400 -0.028 0.000 3.160 333 K HA -0.220 4.100 4.320 -0.001 0.000 0.280 333 K C -0.319 176.267 176.600 -0.024 0.000 1.154 333 K CA 1.135 57.404 56.287 -0.031 0.000 0.822 333 K CB -1.991 30.491 32.500 -0.030 0.000 1.239 333 K HN 0.366 nan 8.250 nan 0.000 0.489 334 K N -2.374 118.012 120.400 -0.023 0.000 2.597 334 K HA 0.642 4.961 4.320 -0.001 0.000 0.282 334 K C 0.190 176.780 176.600 -0.017 0.000 0.975 334 K CA -0.466 55.815 56.287 -0.010 0.000 0.867 334 K CB 2.198 34.699 32.500 0.001 0.000 1.465 334 K HN 0.120 nan 8.250 nan 0.000 0.417 335 G N 0.569 109.371 108.800 0.003 0.000 2.013 335 G HA2 0.053 4.013 3.960 -0.001 0.000 0.076 335 G HA3 0.053 4.013 3.960 -0.001 0.000 0.076 335 G C -1.718 173.244 174.900 0.103 0.000 1.053 335 G CA -0.035 45.100 45.100 0.059 0.000 1.230 335 G HN 1.109 nan 8.290 nan 0.000 0.431 336 Y N -0.436 119.869 120.300 0.008 0.000 2.689 336 Y HA 0.847 5.396 4.550 -0.001 0.000 0.333 336 Y C -0.560 175.401 175.900 0.101 0.000 1.190 336 Y CA -1.689 56.388 58.100 -0.037 0.000 1.063 336 Y CB 0.930 39.353 38.460 -0.062 0.000 1.294 336 Y HN 1.168 nan 8.280 nan 0.000 0.466 337 F N -1.139 118.919 119.950 0.181 0.000 2.631 337 F HA 0.737 5.264 4.527 -0.001 0.000 0.328 337 F C -0.883 175.087 175.800 0.283 0.000 1.067 337 F CA -1.371 56.708 58.000 0.131 0.000 0.969 337 F CB 2.101 41.156 39.000 0.091 0.000 1.332 337 F HN 0.666 nan 8.300 nan 0.000 0.490 338 E N 1.331 121.770 120.200 0.399 0.000 2.129 338 E HA 0.123 4.472 4.350 -0.001 0.000 0.268 338 E C -1.670 175.106 176.600 0.293 0.000 0.900 338 E CA -0.675 55.891 56.400 0.276 0.000 0.755 338 E CB 1.032 30.842 29.700 0.183 0.000 1.117 338 E HN 0.672 nan 8.360 nan 0.000 0.410 339 D N 4.215 124.783 120.400 0.281 0.000 2.365 339 D HA 0.105 4.745 4.640 -0.001 0.000 0.237 339 D C 0.398 176.770 176.300 0.121 0.000 1.190 339 D CA -0.068 54.089 54.000 0.262 0.000 0.867 339 D CB 0.599 41.603 40.800 0.339 0.000 1.050 339 D HN 0.484 nan 8.370 nan 0.000 0.491 340 R N 2.661 123.178 120.500 0.029 0.000 2.310 340 R HA 0.148 4.488 4.340 -0.001 0.000 0.202 340 R C 1.710 178.060 176.300 0.083 0.000 0.933 340 R CA 0.012 56.043 56.100 -0.114 0.000 1.054 340 R CB 0.672 30.770 30.300 -0.337 0.000 0.985 340 R HN 0.273 nan 8.270 nan 0.000 0.489 341 R N 0.754 121.348 120.500 0.156 0.000 2.075 341 R HA 0.025 4.365 4.340 -0.001 0.000 0.226 341 R C -1.531 174.876 176.300 0.178 0.000 1.114 341 R CA 0.281 56.525 56.100 0.240 0.000 0.972 341 R CB -1.165 29.407 30.300 0.454 0.000 0.869 341 R HN 0.086 nan 8.270 nan 0.000 0.437 342 P HA -0.065 nan 4.420 nan 0.000 0.264 342 P C -0.328 176.935 177.300 -0.061 0.000 1.183 342 P CA 0.637 63.599 63.100 -0.230 0.000 0.763 342 P CB 0.899 32.291 31.700 -0.513 0.000 0.807 343 S N 2.808 118.492 115.700 -0.027 0.000 2.585 343 S HA 0.321 4.790 4.470 -0.001 0.000 0.273 343 S C 1.608 176.158 174.600 -0.083 0.000 1.339 343 S CA 0.045 58.238 58.200 -0.010 0.000 1.028 343 S CB 0.232 63.448 63.200 0.027 0.000 0.906 343 S HN 0.436 nan 8.310 nan 0.000 0.528 344 A N 3.370 126.151 122.820 -0.065 0.000 1.978 344 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 344 A C 1.613 179.097 177.584 -0.167 0.000 1.170 344 A CA 1.827 53.788 52.037 -0.126 0.000 0.636 344 A CB -0.797 18.201 19.000 -0.003 0.000 0.810 344 A HN 0.955 nan 8.150 nan 0.000 0.448 345 N N 0.249 118.932 118.700 -0.028 0.000 2.313 345 N HA 0.036 4.775 4.740 -0.001 0.000 0.207 345 N C 0.490 175.973 175.510 -0.044 0.000 1.141 345 N CA 0.333 53.392 53.050 0.016 0.000 0.830 345 N CB -1.787 36.781 38.487 0.136 0.000 1.008 345 N HN 0.579 nan 8.380 nan 0.000 0.481 346 C N -0.578 118.646 119.300 -0.127 0.000 2.745 346 C HA 0.351 4.810 4.460 -0.001 0.000 0.387 346 C C 0.518 175.397 174.990 -0.186 0.000 1.312 346 C CA -1.243 57.702 59.018 -0.121 0.000 2.204 346 C CB 0.142 27.773 27.740 -0.181 0.000 2.686 346 C HN 0.408 nan 8.230 nan 0.000 0.705 347 D N 2.677 123.033 120.400 -0.073 0.000 2.317 347 D HA 0.330 4.969 4.640 -0.001 0.000 0.234 347 D C -1.113 175.079 176.300 -0.181 0.000 1.112 347 D CA -2.186 51.792 54.000 -0.037 0.000 0.840 347 D CB 1.540 42.512 40.800 0.288 0.000 1.078 347 D HN 0.429 nan 8.370 nan 0.000 0.486 348 P HA -0.154 nan 4.420 nan 0.000 0.219 348 P C 1.422 178.530 177.300 -0.320 0.000 1.146 348 P CA 0.812 63.624 63.100 -0.480 0.000 0.808 348 P CB 0.058 31.344 31.700 -0.691 0.000 0.779 349 F N 0.699 120.656 119.950 0.012 0.000 2.171 349 F HA -0.104 4.423 4.527 -0.001 0.000 0.300 349 F C 2.925 178.718 175.800 -0.012 0.000 1.090 349 F CA 1.390 59.404 58.000 0.024 0.000 1.293 349 F CB -1.707 37.369 39.000 0.126 0.000 1.013 349 F HN 0.007 nan 8.300 nan 0.000 0.486 350 S N -0.123 115.679 115.700 0.170 0.000 2.371 350 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 350 S C 2.197 176.824 174.600 0.044 0.000 1.029 350 S CA 1.242 59.497 58.200 0.091 0.000 0.978 350 S CB -0.533 62.717 63.200 0.084 0.000 0.833 350 S HN 0.072 nan 8.310 nan 0.000 0.466 351 V N 2.178 122.092 119.914 -0.000 0.000 2.307 351 V HA -0.131 3.988 4.120 -0.001 0.000 0.245 351 V C 2.993 179.058 176.094 -0.049 0.000 1.045 351 V CA 2.166 64.472 62.300 0.011 0.000 1.024 351 V CB -1.614 30.065 31.823 -0.241 0.000 0.651 351 V HN 0.833 nan 8.190 nan 0.000 0.449 352 T N -1.221 113.182 114.554 -0.252 0.000 2.708 352 T HA -0.283 4.067 4.350 -0.001 0.000 0.266 352 T C 1.787 176.385 174.700 -0.169 0.000 1.037 352 T CA 1.807 63.598 62.100 -0.515 0.000 1.146 352 T CB -0.448 67.822 68.868 -0.997 0.000 0.865 352 T HN 0.594 nan 8.240 nan 0.000 0.435 353 E N 1.711 121.884 120.200 -0.045 0.000 2.058 353 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 353 E C 2.498 179.151 176.600 0.088 0.000 0.997 353 E CA 1.163 57.592 56.400 0.049 0.000 0.801 353 E CB -0.552 29.191 29.700 0.071 0.000 0.746 353 E HN 0.627 nan 8.360 nan 0.000 0.450 354 A N 1.116 123.979 122.820 0.072 0.000 1.908 354 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 354 A C 2.246 179.968 177.584 0.231 0.000 1.181 354 A CA 1.488 53.566 52.037 0.068 0.000 0.627 354 A CB -0.800 18.034 19.000 -0.277 0.000 0.818 354 A HN 0.346 nan 8.150 nan 0.000 0.445 355 L N -0.441 120.947 121.223 0.274 0.000 2.042 355 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 355 L C 2.420 179.410 176.870 0.200 0.000 1.076 355 L CA 0.877 55.893 54.840 0.293 0.000 0.749 355 L CB -0.440 41.633 42.059 0.023 0.000 0.893 355 L HN 0.348 nan 8.230 nan 0.000 0.432 356 I N -0.425 120.232 120.570 0.146 0.000 2.233 356 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 356 I C 2.686 178.915 176.117 0.187 0.000 1.093 356 I CA 1.371 62.783 61.300 0.187 0.000 1.380 356 I CB -1.051 37.059 38.000 0.184 0.000 1.067 356 I HN 0.272 nan 8.210 nan 0.000 0.413 357 R N 0.157 120.755 120.500 0.164 0.000 2.083 357 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 357 R C 2.304 178.684 176.300 0.133 0.000 1.137 357 R CA 2.131 58.307 56.100 0.127 0.000 0.951 357 R CB -0.601 29.765 30.300 0.110 0.000 0.851 357 R HN 0.353 nan 8.270 nan 0.000 0.434 358 T N 0.110 114.793 114.554 0.216 0.000 2.701 358 T HA -0.137 4.212 4.350 -0.001 0.000 0.263 358 T C 2.060 176.880 174.700 0.201 0.000 1.040 358 T CA 1.403 63.639 62.100 0.226 0.000 1.147 358 T CB -0.205 68.906 68.868 0.404 0.000 0.865 358 T HN 0.372 nan 8.240 nan 0.000 0.426 359 C N 0.396 119.863 119.300 0.278 0.000 2.485 359 C HA 0.330 4.789 4.460 -0.001 0.000 0.278 359 C C 2.514 177.648 174.990 0.241 0.000 1.356 359 C CA 0.081 59.279 59.018 0.301 0.000 1.747 359 C CB -0.983 27.071 27.740 0.524 0.000 2.001 359 C HN 0.481 nan 8.230 nan 0.000 0.501 360 L N -0.755 120.603 121.223 0.225 0.000 2.547 360 L HA 0.236 4.575 4.340 -0.001 0.000 0.218 360 L C 1.816 178.752 176.870 0.110 0.000 1.048 360 L CA 0.646 55.587 54.840 0.168 0.000 0.859 360 L CB -0.328 41.848 42.059 0.194 0.000 1.128 360 L HN 0.211 nan 8.230 nan 0.000 0.483 361 L N -0.057 121.229 121.223 0.105 0.000 2.592 361 L HA 0.159 4.498 4.340 -0.001 0.000 0.227 361 L C 0.075 176.976 176.870 0.050 0.000 1.127 361 L CA -0.096 54.785 54.840 0.068 0.000 0.884 361 L CB -0.159 41.938 42.059 0.063 0.000 1.065 361 L HN 0.310 nan 8.230 nan 0.000 0.457 362 N N 1.079 119.815 118.700 0.061 0.000 2.735 362 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 362 N C -0.090 175.427 175.510 0.012 0.000 1.083 362 N CA 0.834 53.908 53.050 0.040 0.000 0.703 362 N CB -1.285 37.222 38.487 0.033 0.000 1.005 362 N HN 0.523 nan 8.380 nan 0.000 0.550 363 E N -0.030 120.170 120.200 -0.000 0.000 2.390 363 E HA 0.398 4.748 4.350 -0.001 0.000 0.261 363 E C 0.841 177.395 176.600 -0.076 0.000 1.076 363 E CA 0.184 56.554 56.400 -0.050 0.000 0.905 363 E CB 0.739 30.387 29.700 -0.086 0.000 0.984 363 E HN 0.424 nan 8.360 nan 0.000 0.427 364 T N -1.683 112.811 114.554 -0.100 0.000 2.896 364 T HA 0.754 5.104 4.350 -0.001 0.000 0.297 364 T C 0.132 174.761 174.700 -0.119 0.000 1.108 364 T CA -0.247 61.798 62.100 -0.092 0.000 1.004 364 T CB 2.066 70.903 68.868 -0.052 0.000 1.159 364 T HN 0.810 nan 8.240 nan 0.000 0.499 365 G N 0.000 108.745 108.800 -0.092 0.000 5.446 365 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 365 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 365 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925