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 2jb6_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQSITISc TGTSSDVGSN NYVSWYQQHP GKAPKLMIYG DATA SEQUENCE GSNRPSGVSN RFSGSKSGNT ASLTISGLQA EDEADYYcRS WDSNLSYSVF DATA SEQUENCE GGGTKLTVLG QPKAAPSVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADSSPVKA GVETTTPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.007 0.000 1.274 3 A CA 0.000 52.045 52.037 0.013 0.000 0.836 3 A CB 0.000 19.013 19.000 0.022 0.000 0.831 4 L N 1.380 122.603 121.223 0.000 0.000 2.319 4 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 4 L C -0.235 176.648 176.870 0.021 0.000 1.005 4 L CA -0.554 54.285 54.840 -0.002 0.000 0.828 4 L CB 1.915 43.950 42.059 -0.040 0.000 1.227 4 L HN 0.716 nan 8.230 nan 0.000 0.415 5 T N 3.150 117.722 114.554 0.030 0.000 2.743 5 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 5 T C -0.127 174.609 174.700 0.060 0.000 0.945 5 T CA -0.358 61.768 62.100 0.043 0.000 1.030 5 T CB 0.890 69.782 68.868 0.040 0.000 0.912 5 T HN 0.519 nan 8.240 nan 0.000 0.483 6 Q N 3.058 122.899 119.800 0.070 0.000 2.416 6 Q HA 0.520 4.860 4.340 -0.000 0.000 0.279 6 Q C -2.465 173.579 176.000 0.074 0.000 1.101 6 Q CA -2.424 53.437 55.803 0.098 0.000 0.830 6 Q CB 1.206 30.018 28.738 0.124 0.000 1.402 6 Q HN 0.385 nan 8.270 nan 0.000 0.445 7 P HA 0.058 nan 4.420 nan 0.000 0.275 7 P C -0.403 176.924 177.300 0.046 0.000 1.228 7 P CA 0.059 63.191 63.100 0.053 0.000 0.786 7 P CB 0.994 32.722 31.700 0.048 0.000 0.927 8 A N 2.562 125.403 122.820 0.035 0.000 1.972 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 8 A C 1.064 178.665 177.584 0.029 0.000 1.169 8 A CA 1.775 53.828 52.037 0.028 0.000 0.635 8 A CB -0.727 18.290 19.000 0.028 0.000 0.810 8 A HN 0.781 nan 8.150 nan 0.000 0.446 9 S N -2.229 113.492 115.700 0.035 0.000 2.547 9 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 9 S C -0.920 173.702 174.600 0.037 0.000 1.150 9 S CA -0.112 58.112 58.200 0.041 0.000 0.850 9 S CB 1.405 64.630 63.200 0.042 0.000 1.118 9 S HN 1.437 nan 8.310 nan 0.000 0.461 10 V N -0.785 119.152 119.914 0.039 0.000 3.049 10 V HA 1.009 5.128 4.120 -0.000 0.000 0.309 10 V C -0.478 175.633 176.094 0.027 0.000 1.148 10 V CA -0.343 61.970 62.300 0.022 0.000 0.990 10 V CB 1.300 33.123 31.823 -0.000 0.000 1.039 10 V HN 1.619 nan 8.190 nan 0.000 0.430 11 S N 1.090 116.801 115.700 0.018 0.000 2.541 11 S HA 0.993 5.463 4.470 -0.000 0.000 0.280 11 S C -0.247 174.357 174.600 0.006 0.000 1.112 11 S CA -0.002 58.213 58.200 0.025 0.000 0.925 11 S CB 1.576 64.799 63.200 0.039 0.000 1.067 11 S HN 2.101 nan 8.310 nan 0.000 0.479 12 G N 0.815 109.617 108.800 0.003 0.000 2.694 12 G HA2 0.648 4.608 3.960 -0.000 0.000 0.290 12 G HA3 0.648 4.608 3.960 -0.000 0.000 0.290 12 G C -1.110 173.787 174.900 -0.005 0.000 1.386 12 G CA -0.843 44.249 45.100 -0.012 0.000 0.872 12 G HN 0.816 nan 8.290 nan 0.000 0.475 13 S N 0.807 116.500 115.700 -0.012 0.000 2.616 13 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 13 S C -2.520 172.068 174.600 -0.020 0.000 1.234 13 S CA -0.885 57.310 58.200 -0.009 0.000 1.028 13 S CB 1.688 64.884 63.200 -0.008 0.000 0.988 13 S HN 0.377 nan 8.310 nan 0.000 0.522 14 P HA 0.210 nan 4.420 nan 0.000 0.265 14 P C 1.042 178.324 177.300 -0.029 0.000 1.193 14 P CA 1.038 64.124 63.100 -0.023 0.000 0.765 14 P CB 0.234 31.924 31.700 -0.017 0.000 0.823 15 G N 1.723 110.499 108.800 -0.040 0.000 2.420 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 15 G C 0.309 175.176 174.900 -0.055 0.000 1.117 15 G CA 0.290 45.364 45.100 -0.043 0.000 0.657 15 G HN 0.775 nan 8.290 nan 0.000 0.512 16 Q N 1.328 121.096 119.800 -0.053 0.000 2.492 16 Q HA 0.560 4.900 4.340 -0.000 0.000 0.238 16 Q C 0.430 176.378 176.000 -0.087 0.000 1.045 16 Q CA 0.432 56.199 55.803 -0.061 0.000 0.934 16 Q CB 0.926 29.634 28.738 -0.050 0.000 1.276 16 Q HN 1.060 nan 8.270 nan 0.000 0.521 17 S N 1.814 117.457 115.700 -0.095 0.000 2.565 17 S HA 0.704 5.174 4.470 -0.000 0.000 0.290 17 S C 0.030 174.556 174.600 -0.125 0.000 1.150 17 S CA -0.921 57.202 58.200 -0.128 0.000 1.058 17 S CB 0.699 63.823 63.200 -0.127 0.000 1.032 17 S HN 0.659 nan 8.310 nan 0.000 0.510 18 I N -0.312 120.161 120.570 -0.161 0.000 2.934 18 I HA 0.784 4.954 4.170 -0.000 0.000 0.306 18 I C -0.678 175.321 176.117 -0.197 0.000 1.110 18 I CA -0.915 60.294 61.300 -0.152 0.000 1.019 18 I CB 2.211 40.130 38.000 -0.135 0.000 1.227 18 I HN 0.769 nan 8.210 nan 0.000 0.434 19 T N 1.612 116.066 114.554 -0.167 0.000 2.861 19 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 19 T C -0.747 173.854 174.700 -0.165 0.000 1.003 19 T CA -0.557 61.426 62.100 -0.196 0.000 0.977 19 T CB 1.541 70.322 68.868 -0.145 0.000 0.996 19 T HN 0.542 nan 8.240 nan 0.000 0.448 20 I N 3.756 124.186 120.570 -0.234 0.000 2.336 20 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 20 I C 0.804 176.941 176.117 0.033 0.000 0.991 20 I CA -0.782 60.455 61.300 -0.104 0.000 1.227 20 I CB 1.828 39.757 38.000 -0.118 0.000 1.366 20 I HN 0.886 nan 8.210 nan 0.000 0.466 21 S N 4.675 120.451 115.700 0.127 0.000 2.586 21 S HA 0.400 4.870 4.470 -0.000 0.000 0.274 21 S C -0.420 174.357 174.600 0.296 0.000 1.281 21 S CA -0.720 57.594 58.200 0.191 0.000 1.035 21 S CB 1.648 64.911 63.200 0.105 0.000 0.962 21 S HN 0.758 nan 8.310 nan 0.000 0.512 22 c N 4.045 122.822 118.600 0.296 0.000 2.814 22 c HA 0.637 5.207 4.570 -0.000 0.000 0.269 22 c C 0.312 174.460 174.090 0.097 0.000 1.090 22 c CA -0.218 56.215 56.329 0.174 0.000 1.492 22 c CB -0.860 41.693 42.510 0.071 0.000 1.825 22 c HN 1.050 nan 8.230 nan 0.000 0.442 23 T N 2.958 117.557 114.554 0.075 0.000 2.771 23 T HA 0.713 5.063 4.350 -0.000 0.000 0.291 23 T C 0.548 175.269 174.700 0.034 0.000 0.954 23 T CA 0.537 62.670 62.100 0.054 0.000 1.045 23 T CB 1.186 70.084 68.868 0.051 0.000 0.917 23 T HN 0.979 nan 8.240 nan 0.000 0.484 24 G N 2.721 111.538 108.800 0.029 0.000 3.247 24 G HA2 0.752 4.712 3.960 -0.000 0.000 0.199 24 G HA3 0.752 4.712 3.960 -0.000 0.000 0.199 24 G C -0.180 174.736 174.900 0.026 0.000 1.172 24 G CA -0.198 44.915 45.100 0.021 0.000 0.844 24 G HN 1.056 nan 8.290 nan 0.000 0.619 25 T N -2.922 111.648 114.554 0.026 0.000 2.927 25 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 25 T C 1.190 175.908 174.700 0.029 0.000 1.040 25 T CA 0.383 62.499 62.100 0.027 0.000 1.010 25 T CB 1.470 70.354 68.868 0.028 0.000 1.177 25 T HN 0.227 nan 8.240 nan 0.000 0.546 26 S N 0.503 116.218 115.700 0.026 0.000 2.419 26 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 26 S C 1.945 176.564 174.600 0.031 0.000 1.019 26 S CA 1.384 59.600 58.200 0.026 0.000 0.982 26 S CB -0.541 62.672 63.200 0.021 0.000 0.789 26 S HN 0.814 nan 8.310 nan 0.000 0.490 27 S N 0.867 116.587 115.700 0.034 0.000 2.603 27 S HA -0.014 4.456 4.470 -0.000 0.000 0.220 27 S C 0.715 175.350 174.600 0.057 0.000 0.967 27 S CA 0.957 59.182 58.200 0.041 0.000 0.920 27 S CB -0.190 63.030 63.200 0.034 0.000 0.773 27 S HN 0.742 nan 8.310 nan 0.000 0.529 28 D N -1.006 119.428 120.400 0.055 0.000 2.874 28 D HA 0.134 4.774 4.640 -0.000 0.000 0.165 28 D C 1.455 177.790 176.300 0.059 0.000 1.410 28 D CA 0.017 54.058 54.000 0.068 0.000 1.561 28 D CB -0.394 40.442 40.800 0.059 0.000 1.417 28 D HN 0.028 nan 8.370 nan 0.000 0.196 29 V N 0.898 120.834 119.914 0.038 0.000 2.324 29 V HA -0.082 4.038 4.120 -0.000 0.000 0.250 29 V C 2.248 178.362 176.094 0.034 0.000 1.060 29 V CA 2.315 64.634 62.300 0.033 0.000 1.042 29 V CB -0.924 30.913 31.823 0.023 0.000 0.650 29 V HN 0.604 nan 8.190 nan 0.000 0.450 30 G N -0.996 107.823 108.800 0.032 0.000 3.181 30 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 30 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 30 G C 1.491 176.404 174.900 0.022 0.000 1.182 30 G CA 0.795 45.909 45.100 0.024 0.000 0.791 30 G HN 0.634 nan 8.290 nan 0.000 0.537 31 S N -0.082 115.637 115.700 0.031 0.000 2.483 31 S HA 0.136 4.606 4.470 -0.000 0.000 0.221 31 S C 0.779 175.390 174.600 0.018 0.000 1.030 31 S CA 0.182 58.402 58.200 0.035 0.000 0.925 31 S CB -0.014 63.222 63.200 0.059 0.000 0.795 31 S HN 0.590 nan 8.310 nan 0.000 0.511 32 N N 0.707 119.406 118.700 -0.002 0.000 3.020 32 N HA 0.119 4.859 4.740 -0.000 0.000 0.248 32 N C -1.663 173.771 175.510 -0.126 0.000 1.480 32 N CA -0.688 52.300 53.050 -0.104 0.000 0.874 32 N CB 0.495 38.893 38.487 -0.147 0.000 1.433 32 N HN 0.311 nan 8.380 nan 0.000 0.530 33 N N -0.219 118.330 118.700 -0.251 0.000 2.635 33 N HA 0.091 4.831 4.740 -0.000 0.000 0.307 33 N C -1.085 174.344 175.510 -0.135 0.000 1.433 33 N CA -0.426 52.538 53.050 -0.142 0.000 0.973 33 N CB -0.210 38.238 38.487 -0.066 0.000 1.304 33 N HN 0.395 nan 8.380 nan 0.000 0.507 34 Y N 1.496 121.855 120.300 0.097 0.000 2.724 34 Y HA 0.165 4.715 4.550 -0.000 0.000 0.354 34 Y C 0.675 176.669 175.900 0.157 0.000 1.270 34 Y CA -0.906 57.280 58.100 0.143 0.000 1.902 34 Y CB -0.339 38.225 38.460 0.173 0.000 1.981 34 Y HN 0.182 nan 8.280 nan 0.000 0.428 35 V N -0.384 119.654 119.914 0.206 0.000 2.680 35 V HA 0.959 5.079 4.120 -0.000 0.000 0.309 35 V C -0.403 175.757 176.094 0.110 0.000 1.052 35 V CA -0.619 61.744 62.300 0.104 0.000 0.908 35 V CB 2.011 33.849 31.823 0.025 0.000 1.001 35 V HN 0.334 nan 8.190 nan 0.000 0.431 36 S N 3.301 119.010 115.700 0.015 0.000 2.627 36 S HA 0.857 5.327 4.470 -0.000 0.000 0.283 36 S C -1.563 172.982 174.600 -0.091 0.000 1.127 36 S CA -0.755 57.490 58.200 0.075 0.000 0.863 36 S CB 1.640 64.927 63.200 0.145 0.000 1.121 36 S HN 0.918 nan 8.310 nan 0.000 0.479 37 W N 0.112 121.458 121.300 0.075 0.000 2.736 37 W HA 0.683 5.343 4.660 -0.000 0.000 0.335 37 W C -1.417 175.125 176.519 0.037 0.000 1.059 37 W CA -0.530 56.912 57.345 0.161 0.000 1.226 37 W CB 1.291 30.854 29.460 0.170 0.000 1.416 37 W HN 0.653 nan 8.180 nan 0.000 0.505 38 Y N 1.422 122.014 120.300 0.485 0.000 2.446 38 Y HA 0.341 4.891 4.550 -0.000 0.000 0.345 38 Y C 0.047 176.114 175.900 0.279 0.000 0.984 38 Y CA -1.193 57.106 58.100 0.332 0.000 1.058 38 Y CB 2.194 40.825 38.460 0.286 0.000 1.220 38 Y HN 0.290 nan 8.280 nan 0.000 0.455 39 Q N 3.052 122.978 119.800 0.210 0.000 2.282 39 Q HA 0.402 4.742 4.340 -0.000 0.000 0.260 39 Q C -1.503 174.415 176.000 -0.137 0.000 0.964 39 Q CA -0.889 54.810 55.803 -0.174 0.000 0.880 39 Q CB 1.786 30.371 28.738 -0.255 0.000 1.286 39 Q HN 0.804 nan 8.270 nan 0.000 0.445 40 Q N 2.742 122.384 119.800 -0.263 0.000 2.303 40 Q HA 0.283 4.623 4.340 -0.000 0.000 0.267 40 Q C -1.568 174.284 176.000 -0.247 0.000 1.011 40 Q CA -0.472 55.249 55.803 -0.138 0.000 0.740 40 Q CB 1.138 29.895 28.738 0.032 0.000 1.250 40 Q HN 0.761 nan 8.270 nan 0.000 0.458 41 H N 2.744 121.781 119.070 -0.055 0.000 2.508 41 H HA 0.325 4.881 4.556 -0.000 0.000 0.358 41 H C -2.018 173.290 175.328 -0.034 0.000 1.212 41 H CA -1.588 54.431 56.048 -0.048 0.000 1.356 41 H CB 0.579 30.317 29.762 -0.039 0.000 1.525 41 H HN 0.498 nan 8.280 nan 0.000 0.578 42 P HA -0.043 nan 4.420 nan 0.000 0.261 42 P C 0.544 177.861 177.300 0.028 0.000 1.183 42 P CA 0.896 64.019 63.100 0.038 0.000 0.761 42 P CB 0.337 32.040 31.700 0.006 0.000 0.785 43 G N 2.184 110.993 108.800 0.016 0.000 2.179 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 43 G C -0.015 174.889 174.900 0.006 0.000 1.010 43 G CA 0.121 45.225 45.100 0.006 0.000 0.736 43 G HN 0.609 nan 8.290 nan 0.000 0.513 44 K N -0.382 120.027 120.400 0.015 0.000 2.385 44 K HA 0.747 5.066 4.320 -0.000 0.000 0.248 44 K C 0.503 177.103 176.600 -0.001 0.000 0.955 44 K CA -0.372 55.925 56.287 0.018 0.000 0.816 44 K CB 2.024 34.556 32.500 0.053 0.000 1.250 44 K HN 0.512 nan 8.250 nan 0.000 0.434 45 A N 2.567 125.384 122.820 -0.005 0.000 2.483 45 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 45 A C -2.227 175.356 177.584 -0.001 0.000 1.070 45 A CA -0.735 51.288 52.037 -0.023 0.000 0.770 45 A CB -0.655 18.339 19.000 -0.011 0.000 1.008 45 A HN 0.343 nan 8.150 nan 0.000 0.497 46 P HA 0.146 nan 4.420 nan 0.000 0.266 46 P C -0.520 176.896 177.300 0.192 0.000 1.195 46 P CA 0.154 63.285 63.100 0.051 0.000 0.768 46 P CB 0.432 32.068 31.700 -0.107 0.000 0.838 47 K N 3.127 123.664 120.400 0.229 0.000 2.292 47 K HA 0.361 4.681 4.320 -0.000 0.000 0.257 47 K C -0.890 175.792 176.600 0.138 0.000 0.940 47 K CA -1.015 55.375 56.287 0.173 0.000 0.811 47 K CB 0.859 33.402 32.500 0.071 0.000 1.120 47 K HN 0.268 nan 8.250 nan 0.000 0.428 48 L N 5.583 126.803 121.223 -0.005 0.000 2.418 48 L HA 0.082 4.422 4.340 -0.000 0.000 0.274 48 L C 0.551 177.344 176.870 -0.128 0.000 1.135 48 L CA 0.457 55.106 54.840 -0.318 0.000 0.870 48 L CB 0.628 42.522 42.059 -0.275 0.000 1.154 48 L HN 0.842 nan 8.230 nan 0.000 0.462 49 M N 5.146 124.687 119.600 -0.099 0.000 2.730 49 M HA 0.335 4.815 4.480 -0.000 0.000 0.258 49 M C 0.078 176.402 176.300 0.040 0.000 1.279 49 M CA 0.714 55.974 55.300 -0.067 0.000 1.183 49 M CB -0.062 32.470 32.600 -0.115 0.000 1.291 49 M HN 0.438 nan 8.290 nan 0.000 0.518 50 I N 0.525 121.171 120.570 0.126 0.000 2.607 50 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 50 I C -1.526 174.724 176.117 0.221 0.000 1.129 50 I CA -0.898 60.504 61.300 0.169 0.000 1.042 50 I CB 2.582 40.723 38.000 0.236 0.000 1.242 50 I HN 0.183 nan 8.210 nan 0.000 0.421 51 Y N 3.453 123.804 120.300 0.086 0.000 2.553 51 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 51 Y C 0.639 176.600 175.900 0.102 0.000 1.019 51 Y CA -1.239 56.912 58.100 0.085 0.000 1.032 51 Y CB 1.559 40.050 38.460 0.051 0.000 1.284 51 Y HN 0.726 nan 8.280 nan 0.000 0.466 52 G N 0.806 109.758 108.800 0.253 0.000 2.305 52 G HA2 0.111 4.071 3.960 -0.000 0.000 0.287 52 G HA3 0.111 4.071 3.960 -0.000 0.000 0.287 52 G C 1.083 176.004 174.900 0.035 0.000 1.036 52 G CA 1.152 46.334 45.100 0.136 0.000 0.887 52 G HN 2.430 nan 8.290 nan 0.000 0.505 53 G N -1.884 106.970 108.800 0.089 0.000 2.458 53 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.237 53 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.237 53 G C 1.077 176.029 174.900 0.086 0.000 1.113 53 G CA 1.409 46.570 45.100 0.103 0.000 0.655 53 G HN 1.787 nan 8.290 nan 0.000 0.513 54 S N 0.355 116.045 115.700 -0.017 0.000 2.800 54 S HA 0.226 4.696 4.470 -0.000 0.000 0.266 54 S C -0.006 174.510 174.600 -0.139 0.000 1.029 54 S CA -0.270 57.902 58.200 -0.048 0.000 1.302 54 S CB 0.378 63.556 63.200 -0.038 0.000 1.212 54 S HN 0.563 nan 8.310 nan 0.000 0.683 55 N N 2.509 121.017 118.700 -0.319 0.000 2.479 55 N HA 0.344 5.084 4.740 -0.000 0.000 0.285 55 N C -0.385 174.835 175.510 -0.483 0.000 1.075 55 N CA -0.141 52.592 53.050 -0.528 0.000 0.967 55 N CB 0.725 38.604 38.487 -1.012 0.000 1.137 55 N HN 0.208 nan 8.380 nan 0.000 0.472 56 R N 1.584 121.967 120.500 -0.195 0.000 2.297 56 R HA 0.386 4.726 4.340 -0.000 0.000 0.308 56 R C -2.071 174.351 176.300 0.203 0.000 1.029 56 R CA -1.372 54.733 56.100 0.009 0.000 0.929 56 R CB 0.524 30.845 30.300 0.035 0.000 1.046 56 R HN 0.336 nan 8.270 nan 0.000 0.461 57 P HA -0.010 nan 4.420 nan 0.000 0.271 57 P C -0.487 176.893 177.300 0.133 0.000 1.233 57 P CA -0.077 63.180 63.100 0.261 0.000 0.789 57 P CB 0.565 32.342 31.700 0.128 0.000 0.951 58 S N 0.469 116.226 115.700 0.094 0.000 2.549 58 S HA 0.323 4.793 4.470 -0.000 0.000 0.286 58 S C 1.536 176.162 174.600 0.044 0.000 1.314 58 S CA 1.158 59.395 58.200 0.061 0.000 1.062 58 S CB -0.507 62.720 63.200 0.044 0.000 0.865 58 S HN 0.885 nan 8.310 nan 0.000 0.498 59 G N 2.081 110.905 108.800 0.040 0.000 2.320 59 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 59 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 59 G C 0.271 175.190 174.900 0.031 0.000 1.033 59 G CA 0.018 45.137 45.100 0.032 0.000 0.620 59 G HN 0.777 nan 8.290 nan 0.000 0.517 60 V N 2.298 122.228 119.914 0.025 0.000 2.644 60 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 60 V C 1.518 177.643 176.094 0.051 0.000 1.053 60 V CA 0.881 63.182 62.300 0.002 0.000 1.186 60 V CB 1.296 33.105 31.823 -0.023 0.000 0.895 60 V HN 0.929 nan 8.190 nan 0.000 0.490 61 S N 4.195 119.949 115.700 0.091 0.000 2.566 61 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 61 S C 1.387 176.123 174.600 0.227 0.000 1.343 61 S CA 0.175 58.489 58.200 0.189 0.000 1.036 61 S CB 0.179 63.568 63.200 0.315 0.000 0.866 61 S HN 0.968 nan 8.310 nan 0.000 0.526 62 N N 3.668 122.457 118.700 0.149 0.000 2.398 62 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 62 N C 1.007 176.563 175.510 0.078 0.000 1.122 62 N CA -0.065 53.048 53.050 0.105 0.000 0.866 62 N CB -0.121 38.397 38.487 0.051 0.000 0.970 62 N HN 0.600 nan 8.380 nan 0.000 0.462 63 R N -0.223 120.323 120.500 0.078 0.000 2.285 63 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 63 R C -0.237 175.888 176.300 -0.292 0.000 1.068 63 R CA 0.567 56.592 56.100 -0.125 0.000 1.004 63 R CB -0.129 30.040 30.300 -0.218 0.000 0.873 63 R HN 0.166 nan 8.270 nan 0.000 0.467 64 F N 0.834 120.751 119.950 -0.054 0.000 2.385 64 F HA 0.191 4.718 4.527 -0.000 0.000 0.360 64 F C 0.594 176.337 175.800 -0.095 0.000 1.122 64 F CA -0.716 57.231 58.000 -0.087 0.000 1.090 64 F CB 1.408 40.379 39.000 -0.048 0.000 1.150 64 F HN -0.135 nan 8.300 nan 0.000 0.472 65 S N 1.949 117.638 115.700 -0.019 0.000 2.638 65 S HA 0.979 5.449 4.470 -0.000 0.000 0.302 65 S C -0.461 174.083 174.600 -0.095 0.000 1.096 65 S CA -0.790 57.383 58.200 -0.045 0.000 0.953 65 S CB 2.012 65.172 63.200 -0.067 0.000 1.107 65 S HN 0.809 nan 8.310 nan 0.000 0.503 66 G N -0.434 108.333 108.800 -0.055 0.000 2.563 66 G HA2 0.712 4.672 3.960 -0.000 0.000 0.302 66 G HA3 0.712 4.672 3.960 -0.000 0.000 0.302 66 G C -1.060 173.843 174.900 0.004 0.000 1.301 66 G CA -0.571 44.514 45.100 -0.026 0.000 0.965 66 G HN 1.174 nan 8.290 nan 0.000 0.480 67 S N -0.446 115.280 115.700 0.043 0.000 2.611 67 S HA 0.744 5.214 4.470 -0.000 0.000 0.268 67 S C -1.586 173.060 174.600 0.077 0.000 1.156 67 S CA -0.715 57.506 58.200 0.035 0.000 0.817 67 S CB 1.937 65.136 63.200 -0.002 0.000 1.122 67 S HN 0.901 nan 8.310 nan 0.000 0.466 68 K N 1.732 122.165 120.400 0.054 0.000 2.865 68 K HA 0.284 4.604 4.320 -0.000 0.000 0.259 68 K C -1.392 175.231 176.600 0.039 0.000 1.236 68 K CA -0.142 56.183 56.287 0.064 0.000 1.024 68 K CB 0.870 33.409 32.500 0.064 0.000 1.344 68 K HN 0.489 nan 8.250 nan 0.000 0.558 69 S N 2.145 117.867 115.700 0.037 0.000 2.448 69 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 69 S C 0.851 175.468 174.600 0.029 0.000 1.195 69 S CA 1.142 59.358 58.200 0.025 0.000 1.051 69 S CB 0.438 63.650 63.200 0.020 0.000 0.948 69 S HN 0.950 nan 8.310 nan 0.000 0.493 70 G N 5.551 114.365 108.800 0.022 0.000 2.591 70 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.298 70 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.298 70 G C 0.359 175.275 174.900 0.027 0.000 1.195 70 G CA 0.619 45.732 45.100 0.022 0.000 0.989 70 G HN 0.760 nan 8.290 nan 0.000 0.551 71 N N 1.280 119.997 118.700 0.029 0.000 2.276 71 N HA 0.395 5.135 4.740 -0.000 0.000 0.212 71 N C 0.137 175.672 175.510 0.042 0.000 1.127 71 N CA 0.787 53.856 53.050 0.032 0.000 0.834 71 N CB 0.607 39.111 38.487 0.028 0.000 1.014 71 N HN 0.779 nan 8.380 nan 0.000 0.491 72 T N -1.880 112.706 114.554 0.053 0.000 2.841 72 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 72 T C -0.164 174.600 174.700 0.106 0.000 0.991 72 T CA -0.902 61.243 62.100 0.074 0.000 0.966 72 T CB 1.637 70.548 68.868 0.072 0.000 0.962 72 T HN 0.022 nan 8.240 nan 0.000 0.438 73 A N 3.140 126.049 122.820 0.149 0.000 2.313 73 A HA 0.759 5.079 4.320 -0.000 0.000 0.261 73 A C 0.331 178.124 177.584 0.348 0.000 1.090 73 A CA -0.629 51.557 52.037 0.248 0.000 0.807 73 A CB 0.471 19.636 19.000 0.274 0.000 1.055 73 A HN 0.956 nan 8.150 nan 0.000 0.492 74 S N -0.610 115.297 115.700 0.345 0.000 2.603 74 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 74 S C -1.277 173.213 174.600 -0.182 0.000 1.168 74 S CA -0.430 57.847 58.200 0.128 0.000 0.963 74 S CB 1.143 64.359 63.200 0.027 0.000 1.078 74 S HN 0.836 nan 8.310 nan 0.000 0.477 75 L N 3.791 124.568 121.223 -0.744 0.000 2.289 75 L HA 0.745 5.085 4.340 -0.000 0.000 0.285 75 L C -0.485 176.051 176.870 -0.557 0.000 1.049 75 L CA 0.517 54.754 54.840 -1.003 0.000 0.804 75 L CB 1.386 42.336 42.059 -1.850 0.000 1.195 75 L HN 0.586 nan 8.230 nan 0.000 0.428 76 T N 6.460 120.777 114.554 -0.395 0.000 2.809 76 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 76 T C -0.338 174.148 174.700 -0.356 0.000 0.992 76 T CA -0.109 61.803 62.100 -0.313 0.000 0.957 76 T CB 0.745 69.485 68.868 -0.212 0.000 0.942 76 T HN 0.416 nan 8.240 nan 0.000 0.439 77 I N 2.656 122.976 120.570 -0.416 0.000 2.339 77 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 77 I C 0.529 176.413 176.117 -0.388 0.000 0.994 77 I CA -0.373 60.585 61.300 -0.569 0.000 1.191 77 I CB 1.535 39.144 38.000 -0.651 0.000 1.343 77 I HN 0.524 nan 8.210 nan 0.000 0.458 78 S N 3.369 118.855 115.700 -0.357 0.000 2.730 78 S HA 0.493 4.963 4.470 -0.000 0.000 0.284 78 S C 0.909 175.388 174.600 -0.202 0.000 1.153 78 S CA -0.165 57.900 58.200 -0.226 0.000 0.995 78 S CB 1.459 64.558 63.200 -0.168 0.000 1.058 78 S HN 1.031 nan 8.310 nan 0.000 0.552 79 G N 0.810 109.530 108.800 -0.133 0.000 2.451 79 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.296 79 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.296 79 G C -0.008 174.830 174.900 -0.104 0.000 0.922 79 G CA 0.129 45.170 45.100 -0.098 0.000 1.074 79 G HN 0.598 nan 8.290 nan 0.000 0.509 80 L N -0.585 120.565 121.223 -0.121 0.000 2.653 80 L HA 0.187 4.527 4.340 -0.000 0.000 0.288 80 L C 0.554 177.392 176.870 -0.054 0.000 1.243 80 L CA 1.104 55.880 54.840 -0.107 0.000 0.906 80 L CB 0.342 42.344 42.059 -0.096 0.000 1.154 80 L HN 0.589 nan 8.230 nan 0.000 0.498 81 Q N 2.985 122.770 119.800 -0.024 0.000 2.458 81 Q HA 0.596 4.936 4.340 -0.000 0.000 0.282 81 Q C 0.881 176.898 176.000 0.029 0.000 1.106 81 Q CA -0.297 55.509 55.803 0.005 0.000 0.814 81 Q CB 1.644 30.394 28.738 0.020 0.000 1.425 81 Q HN 0.757 nan 8.270 nan 0.000 0.437 82 A N 1.128 123.957 122.820 0.016 0.000 1.948 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 82 A C 1.714 179.332 177.584 0.056 0.000 1.177 82 A CA 2.239 54.284 52.037 0.014 0.000 0.636 82 A CB -0.607 18.378 19.000 -0.025 0.000 0.815 82 A HN 0.860 nan 8.150 nan 0.000 0.449 83 E N -0.128 120.117 120.200 0.074 0.000 2.338 83 E HA -0.208 4.141 4.350 -0.000 0.000 0.197 83 E C 0.300 177.071 176.600 0.286 0.000 1.007 83 E CA 1.308 57.782 56.400 0.124 0.000 0.849 83 E CB -0.470 29.281 29.700 0.085 0.000 0.774 83 E HN 0.545 nan 8.360 nan 0.000 0.506 84 D N 1.473 122.025 120.400 0.253 0.000 2.348 84 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 84 D C 0.115 176.614 176.300 0.332 0.000 0.970 84 D CA 0.415 54.622 54.000 0.345 0.000 0.889 84 D CB -0.207 40.727 40.800 0.224 0.000 0.912 84 D HN 0.375 nan 8.370 nan 0.000 0.524 85 E N 0.413 120.755 120.200 0.235 0.000 2.383 85 E HA 0.295 4.645 4.350 -0.000 0.000 0.257 85 E C -0.464 176.222 176.600 0.143 0.000 1.079 85 E CA -0.263 56.247 56.400 0.183 0.000 0.934 85 E CB 0.250 30.024 29.700 0.125 0.000 0.978 85 E HN 0.139 nan 8.360 nan 0.000 0.462 86 A N 4.374 127.229 122.820 0.058 0.000 2.410 86 A HA 0.287 4.607 4.320 -0.000 0.000 0.300 86 A C -1.627 175.831 177.584 -0.211 0.000 1.077 86 A CA -0.958 50.963 52.037 -0.193 0.000 0.610 86 A CB 0.937 19.541 19.000 -0.660 0.000 1.371 86 A HN 0.519 nan 8.150 nan 0.000 0.510 87 D N 0.241 120.453 120.400 -0.313 0.000 2.210 87 D HA 0.597 5.237 4.640 -0.000 0.000 0.249 87 D C -1.406 174.607 176.300 -0.477 0.000 1.078 87 D CA 0.880 54.720 54.000 -0.266 0.000 0.875 87 D CB 0.743 41.447 40.800 -0.160 0.000 1.175 87 D HN 0.336 nan 8.370 nan 0.000 0.440 88 Y N 1.184 121.416 120.300 -0.113 0.000 2.364 88 Y HA 0.379 4.929 4.550 -0.000 0.000 0.340 88 Y C -0.549 175.330 175.900 -0.035 0.000 0.975 88 Y CA -0.844 57.306 58.100 0.082 0.000 1.089 88 Y CB 1.248 39.832 38.460 0.206 0.000 1.192 88 Y HN 0.244 nan 8.280 nan 0.000 0.454 89 Y N 1.907 122.470 120.300 0.437 0.000 2.376 89 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 89 Y C 0.138 176.154 175.900 0.193 0.000 0.965 89 Y CA -1.350 56.926 58.100 0.293 0.000 1.078 89 Y CB 1.319 39.900 38.460 0.201 0.000 1.193 89 Y HN 0.757 nan 8.280 nan 0.000 0.452 90 c N 2.542 121.079 118.600 -0.105 0.000 2.382 90 c HA 0.897 5.467 4.570 -0.000 0.000 0.363 90 c C -0.201 173.752 174.090 -0.229 0.000 1.213 90 c CA -0.940 54.983 56.329 -0.676 0.000 2.363 90 c CB 1.219 42.916 42.510 -1.355 0.000 2.397 90 c HN 1.021 nan 8.230 nan 0.000 0.573 91 R N 1.371 121.677 120.500 -0.322 0.000 2.564 91 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 91 R C -1.024 175.074 176.300 -0.337 0.000 1.031 91 R CA 0.127 55.970 56.100 -0.428 0.000 0.904 91 R CB 2.012 32.022 30.300 -0.483 0.000 1.199 91 R HN 1.018 nan 8.270 nan 0.000 0.443 92 S N 3.159 118.616 115.700 -0.406 0.000 2.578 92 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 92 S C -1.420 172.970 174.600 -0.350 0.000 1.091 92 S CA -0.591 57.475 58.200 -0.223 0.000 1.032 92 S CB 0.784 63.901 63.200 -0.138 0.000 1.064 92 S HN 0.502 nan 8.310 nan 0.000 0.508 93 W N 1.904 123.179 121.300 -0.042 0.000 2.719 93 W HA 0.394 5.054 4.660 -0.000 0.000 0.352 93 W C -0.205 176.358 176.519 0.074 0.000 1.085 93 W CA -0.532 56.791 57.345 -0.037 0.000 1.187 93 W CB 0.950 30.364 29.460 -0.077 0.000 1.417 93 W HN 0.744 nan 8.180 nan 0.000 0.557 94 D N 0.005 120.640 120.400 0.391 0.000 2.344 94 D HA 0.067 4.707 4.640 -0.000 0.000 0.244 94 D C 0.857 177.338 176.300 0.302 0.000 1.134 94 D CA -0.154 54.037 54.000 0.318 0.000 0.930 94 D CB 1.310 42.291 40.800 0.302 0.000 1.175 94 D HN 0.259 nan 8.370 nan 0.000 0.437 95 S N 0.786 116.646 115.700 0.267 0.000 2.387 95 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 95 S C 1.395 176.103 174.600 0.180 0.000 1.035 95 S CA 1.362 59.738 58.200 0.293 0.000 1.014 95 S CB -0.569 62.750 63.200 0.198 0.000 0.836 95 S HN 0.606 nan 8.310 nan 0.000 0.466 96 N N 0.857 119.628 118.700 0.117 0.000 2.571 96 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 96 N C -0.382 175.126 175.510 -0.004 0.000 1.154 96 N CA -0.027 53.056 53.050 0.055 0.000 0.907 96 N CB -0.268 38.254 38.487 0.058 0.000 0.977 96 N HN 0.226 nan 8.380 nan 0.000 0.449 97 L N 0.785 121.996 121.223 -0.020 0.000 3.795 97 L HA -0.243 4.097 4.340 -0.000 0.000 0.489 97 L C 0.264 177.125 176.870 -0.015 0.000 1.259 97 L CA 0.049 54.793 54.840 -0.160 0.000 0.765 97 L CB -1.822 39.921 42.059 -0.526 0.000 1.519 97 L HN 0.306 nan 8.230 nan 0.000 0.842 98 S N -1.275 114.577 115.700 0.253 0.000 2.893 98 S HA 0.297 4.767 4.470 -0.000 0.000 0.258 98 S C -0.414 174.444 174.600 0.430 0.000 1.034 98 S CA -0.273 58.088 58.200 0.269 0.000 1.167 98 S CB 0.581 63.871 63.200 0.151 0.000 1.137 98 S HN 0.488 nan 8.310 nan 0.000 0.650 99 Y N 0.760 121.277 120.300 0.361 0.000 2.264 99 Y HA 0.561 5.111 4.550 -0.000 0.000 0.315 99 Y C -1.376 174.407 175.900 -0.195 0.000 1.262 99 Y CA -0.344 57.797 58.100 0.068 0.000 1.176 99 Y CB 0.940 39.424 38.460 0.041 0.000 1.283 99 Y HN 0.170 nan 8.280 nan 0.000 0.405 100 S N 4.531 119.556 115.700 -1.125 0.000 2.568 100 S HA 0.891 5.361 4.470 -0.000 0.000 0.293 100 S C -2.030 171.885 174.600 -1.141 0.000 1.089 100 S CA -0.480 56.844 58.200 -1.460 0.000 0.945 100 S CB 1.748 63.509 63.200 -2.398 0.000 1.077 100 S HN 0.869 nan 8.310 nan 0.000 0.485 101 V N 3.938 123.292 119.914 -0.933 0.000 2.971 101 V HA 0.714 4.834 4.120 -0.000 0.000 0.309 101 V C -1.778 173.955 176.094 -0.601 0.000 1.130 101 V CA -0.700 61.237 62.300 -0.606 0.000 0.964 101 V CB 1.723 33.305 31.823 -0.402 0.000 1.029 101 V HN 0.887 nan 8.190 nan 0.000 0.427 102 F N 2.960 122.751 119.950 -0.266 0.000 2.450 102 F HA 0.800 5.327 4.527 -0.000 0.000 0.328 102 F C 1.138 176.886 175.800 -0.086 0.000 1.068 102 F CA 0.339 58.230 58.000 -0.182 0.000 1.007 102 F CB 1.636 40.513 39.000 -0.204 0.000 1.251 102 F HN 0.664 nan 8.300 nan 0.000 0.492 103 G N -0.061 108.853 108.800 0.191 0.000 2.562 103 G HA2 0.379 4.339 3.960 -0.000 0.000 0.275 103 G HA3 0.379 4.339 3.960 -0.000 0.000 0.275 103 G C 0.992 176.022 174.900 0.216 0.000 1.196 103 G CA -0.258 44.919 45.100 0.127 0.000 0.908 103 G HN 0.902 nan 8.290 nan 0.000 0.524 104 G N -0.866 108.012 108.800 0.130 0.000 2.469 104 G HA2 0.375 4.335 3.960 -0.000 0.000 0.220 104 G HA3 0.375 4.335 3.960 -0.000 0.000 0.220 104 G C 1.049 176.014 174.900 0.108 0.000 1.136 104 G CA 1.198 46.369 45.100 0.119 0.000 0.759 104 G HN 2.110 nan 8.290 nan 0.000 0.562 105 G N -2.729 106.042 108.800 -0.048 0.000 2.770 105 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 105 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 105 G C -0.684 174.084 174.900 -0.220 0.000 1.180 105 G CA -0.305 44.482 45.100 -0.521 0.000 0.767 105 G HN 0.702 nan 8.290 nan 0.000 0.646 106 T N 1.804 116.242 114.554 -0.193 0.000 2.879 106 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 106 T C -0.002 174.715 174.700 0.029 0.000 0.993 106 T CA -0.697 61.400 62.100 -0.004 0.000 0.975 106 T CB 1.829 70.761 68.868 0.105 0.000 0.981 106 T HN 0.703 nan 8.240 nan 0.000 0.439 107 K N 4.181 124.603 120.400 0.036 0.000 2.267 107 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 107 K C -0.553 176.111 176.600 0.107 0.000 1.078 107 K CA -0.620 55.703 56.287 0.060 0.000 0.903 107 K CB 0.423 32.952 32.500 0.047 0.000 1.111 107 K HN 0.453 nan 8.250 nan 0.000 0.475 108 L N 5.248 126.576 121.223 0.175 0.000 2.276 108 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 108 L C -0.416 176.536 176.870 0.138 0.000 1.061 108 L CA 0.162 55.104 54.840 0.170 0.000 0.807 108 L CB 1.294 43.525 42.059 0.287 0.000 1.177 108 L HN 0.834 nan 8.230 nan 0.000 0.429 109 T N 2.840 117.455 114.554 0.101 0.000 2.841 109 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 109 T C -0.663 174.086 174.700 0.082 0.000 1.000 109 T CA -0.610 61.553 62.100 0.105 0.000 0.977 109 T CB 1.779 70.718 68.868 0.118 0.000 0.979 109 T HN 0.268 nan 8.240 nan 0.000 0.446 110 V N 5.745 125.707 119.914 0.080 0.000 2.328 110 V HA 0.388 4.508 4.120 -0.000 0.000 0.278 110 V C 0.405 176.532 176.094 0.054 0.000 1.021 110 V CA -0.773 61.557 62.300 0.049 0.000 0.838 110 V CB 0.595 32.438 31.823 0.033 0.000 0.999 110 V HN 0.849 nan 8.190 nan 0.000 0.447 111 L N 3.606 124.861 121.223 0.053 0.000 2.475 111 L HA 0.610 4.950 4.340 -0.000 0.000 0.253 111 L C 1.537 178.434 176.870 0.045 0.000 1.198 111 L CA 0.622 55.504 54.840 0.069 0.000 0.814 111 L CB 0.168 42.262 42.059 0.058 0.000 1.134 111 L HN 0.843 nan 8.230 nan 0.000 0.478 112 G N 0.000 108.838 108.800 0.062 0.000 2.159 112 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 112 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 112 G C 0.236 175.140 174.900 0.006 0.000 0.977 112 G CA 0.241 45.365 45.100 0.039 0.000 0.652 112 G HN 0.672 nan 8.290 nan 0.000 0.531 113 Q N 1.408 121.187 119.800 -0.036 0.000 2.300 113 Q HA 0.354 4.694 4.340 -0.000 0.000 0.280 113 Q C -1.566 174.372 176.000 -0.102 0.000 1.033 113 Q CA -1.045 54.639 55.803 -0.198 0.000 0.903 113 Q CB 0.590 28.969 28.738 -0.598 0.000 1.195 113 Q HN 0.331 nan 8.270 nan 0.000 0.386 114 P HA 0.005 nan 4.420 nan 0.000 0.268 114 P C -1.165 176.211 177.300 0.127 0.000 1.204 114 P CA 0.234 63.351 63.100 0.029 0.000 0.768 114 P CB 0.604 32.309 31.700 0.008 0.000 0.842 115 K N 1.480 122.004 120.400 0.207 0.000 2.382 115 K HA 0.481 4.801 4.320 -0.000 0.000 0.275 115 K C 0.094 176.836 176.600 0.236 0.000 1.009 115 K CA 0.027 56.491 56.287 0.295 0.000 0.970 115 K CB 0.411 33.040 32.500 0.216 0.000 0.934 115 K HN 0.553 nan 8.250 nan 0.000 0.479 116 A N 1.708 124.710 122.820 0.303 0.000 2.427 116 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 116 A C -1.008 176.687 177.584 0.185 0.000 1.036 116 A CA -0.801 51.358 52.037 0.204 0.000 0.701 116 A CB 1.460 20.558 19.000 0.163 0.000 1.250 116 A HN 0.700 nan 8.150 nan 0.000 0.412 117 A N 3.640 126.534 122.820 0.123 0.000 2.340 117 A HA 0.766 5.086 4.320 -0.000 0.000 0.268 117 A C -2.331 175.248 177.584 -0.008 0.000 1.100 117 A CA -1.390 50.681 52.037 0.055 0.000 0.803 117 A CB -0.249 18.793 19.000 0.070 0.000 1.043 117 A HN 0.590 nan 8.150 nan 0.000 0.488 118 P HA 0.228 nan 4.420 nan 0.000 0.275 118 P C -0.390 176.897 177.300 -0.022 0.000 1.228 118 P CA -0.125 62.959 63.100 -0.027 0.000 0.786 118 P CB 1.077 32.642 31.700 -0.224 0.000 0.927 119 S N 0.924 116.632 115.700 0.015 0.000 2.525 119 S HA 0.591 5.061 4.470 -0.000 0.000 0.290 119 S C -0.140 174.442 174.600 -0.030 0.000 1.152 119 S CA -0.724 57.468 58.200 -0.013 0.000 1.072 119 S CB 0.943 64.142 63.200 -0.001 0.000 1.027 119 S HN 0.239 nan 8.310 nan 0.000 0.500 120 V N 2.141 122.015 119.914 -0.068 0.000 2.555 120 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 120 V C -0.160 175.860 176.094 -0.123 0.000 1.038 120 V CA -0.556 61.684 62.300 -0.101 0.000 0.887 120 V CB 1.933 33.673 31.823 -0.138 0.000 0.991 120 V HN 1.053 nan 8.190 nan 0.000 0.434 121 T N 5.299 119.764 114.554 -0.149 0.000 2.848 121 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 121 T C -1.027 173.494 174.700 -0.299 0.000 0.995 121 T CA -0.285 61.661 62.100 -0.256 0.000 0.970 121 T CB 1.499 70.202 68.868 -0.274 0.000 0.976 121 T HN 0.436 nan 8.240 nan 0.000 0.441 122 L N 4.134 125.147 121.223 -0.349 0.000 2.319 122 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 122 L C -1.667 175.031 176.870 -0.286 0.000 1.005 122 L CA -0.572 54.137 54.840 -0.220 0.000 0.828 122 L CB 0.342 42.340 42.059 -0.102 0.000 1.227 122 L HN 0.495 nan 8.230 nan 0.000 0.415 123 F N 6.670 126.632 119.950 0.021 0.000 2.404 123 F HA 0.636 5.163 4.527 -0.000 0.000 0.339 123 F C -1.802 173.979 175.800 -0.031 0.000 1.105 123 F CA -1.939 56.063 58.000 0.004 0.000 1.087 123 F CB 0.916 39.910 39.000 -0.010 0.000 1.143 123 F HN 0.413 nan 8.300 nan 0.000 0.491 124 P HA 0.248 nan 4.420 nan 0.000 0.276 124 P C -2.727 174.459 177.300 -0.190 0.000 1.252 124 P CA -1.795 61.244 63.100 -0.102 0.000 0.802 124 P CB 0.125 31.851 31.700 0.044 0.000 1.035 125 P HA 0.020 nan 4.420 nan 0.000 0.266 125 P C 0.261 177.453 177.300 -0.180 0.000 1.195 125 P CA 0.386 63.269 63.100 -0.362 0.000 0.768 125 P CB 0.053 31.396 31.700 -0.594 0.000 0.838 126 S N 1.002 116.635 115.700 -0.112 0.000 2.614 126 S HA 0.146 4.616 4.470 -0.000 0.000 0.265 126 S C 1.268 175.848 174.600 -0.035 0.000 1.303 126 S CA -0.334 57.833 58.200 -0.055 0.000 1.000 126 S CB 0.499 63.664 63.200 -0.059 0.000 0.935 126 S HN 0.334 nan 8.310 nan 0.000 0.551 127 S N 1.085 116.785 115.700 -0.001 0.000 2.370 127 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 127 S C 1.808 176.406 174.600 -0.002 0.000 1.033 127 S CA 1.416 59.625 58.200 0.015 0.000 1.011 127 S CB -0.578 62.637 63.200 0.024 0.000 0.852 127 S HN 0.805 nan 8.310 nan 0.000 0.457 128 E N 1.015 121.206 120.200 -0.015 0.000 2.058 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 128 E C 2.176 178.760 176.600 -0.026 0.000 0.997 128 E CA 1.150 57.538 56.400 -0.020 0.000 0.801 128 E CB -0.204 29.479 29.700 -0.027 0.000 0.746 128 E HN 0.627 nan 8.360 nan 0.000 0.450 129 E N 0.861 121.036 120.200 -0.041 0.000 2.107 129 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 129 E C 2.263 178.838 176.600 -0.042 0.000 0.982 129 E CA 0.296 56.665 56.400 -0.051 0.000 0.809 129 E CB 0.052 29.705 29.700 -0.077 0.000 0.756 129 E HN 0.191 nan 8.360 nan 0.000 0.459 130 L N 0.555 121.759 121.223 -0.032 0.000 2.131 130 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 130 L C 2.527 179.402 176.870 0.009 0.000 1.092 130 L CA 1.206 56.044 54.840 -0.003 0.000 0.759 130 L CB -0.257 41.822 42.059 0.034 0.000 0.903 130 L HN 0.204 nan 8.230 nan 0.000 0.435 131 Q N -0.366 119.436 119.800 0.003 0.000 2.172 131 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 131 Q C 2.126 178.125 176.000 -0.002 0.000 0.964 131 Q CA 1.124 56.930 55.803 0.005 0.000 0.855 131 Q CB -0.146 28.594 28.738 0.003 0.000 0.918 131 Q HN 0.509 nan 8.270 nan 0.000 0.444 132 A N 1.458 124.271 122.820 -0.011 0.000 2.264 132 A HA -0.126 4.194 4.320 -0.000 0.000 0.207 132 A C 0.572 178.147 177.584 -0.014 0.000 1.196 132 A CA 0.344 52.372 52.037 -0.015 0.000 0.778 132 A CB -0.713 18.272 19.000 -0.025 0.000 0.779 132 A HN 0.595 nan 8.150 nan 0.000 0.483 133 N N -1.411 117.285 118.700 -0.006 0.000 2.735 133 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 133 N C -0.422 175.082 175.510 -0.010 0.000 1.083 133 N CA 1.333 54.382 53.050 -0.001 0.000 0.703 133 N CB -0.639 37.849 38.487 0.002 0.000 1.005 133 N HN 0.697 nan 8.380 nan 0.000 0.550 134 K N -0.374 120.012 120.400 -0.025 0.000 2.409 134 K HA 0.866 5.186 4.320 -0.000 0.000 0.252 134 K C -1.201 175.355 176.600 -0.074 0.000 1.036 134 K CA -0.288 55.972 56.287 -0.045 0.000 0.871 134 K CB 2.040 34.508 32.500 -0.053 0.000 1.374 134 K HN 0.192 nan 8.250 nan 0.000 0.459 135 A N 0.844 123.598 122.820 -0.111 0.000 2.500 135 A HA 0.503 4.823 4.320 -0.000 0.000 0.291 135 A C -1.381 176.071 177.584 -0.219 0.000 1.048 135 A CA -0.607 51.310 52.037 -0.199 0.000 0.791 135 A CB 1.411 20.269 19.000 -0.237 0.000 1.309 135 A HN 0.438 nan 8.150 nan 0.000 0.397 136 T N 2.914 117.335 114.554 -0.222 0.000 2.824 136 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 136 T C -0.417 174.154 174.700 -0.216 0.000 0.993 136 T CA -0.313 61.680 62.100 -0.179 0.000 0.967 136 T CB 1.012 69.849 68.868 -0.052 0.000 0.960 136 T HN 0.494 nan 8.240 nan 0.000 0.441 137 L N 3.010 124.083 121.223 -0.249 0.000 2.289 137 L HA 0.619 4.959 4.340 -0.000 0.000 0.285 137 L C -0.514 176.371 176.870 0.025 0.000 1.049 137 L CA -0.972 53.778 54.840 -0.150 0.000 0.804 137 L CB 1.367 43.307 42.059 -0.199 0.000 1.195 137 L HN 0.350 nan 8.230 nan 0.000 0.428 138 V N 2.436 122.428 119.914 0.130 0.000 2.357 138 V HA 0.236 4.356 4.120 -0.000 0.000 0.284 138 V C -0.308 175.858 176.094 0.120 0.000 1.018 138 V CA -0.580 61.756 62.300 0.059 0.000 0.841 138 V CB 1.637 33.524 31.823 0.107 0.000 0.991 138 V HN 0.845 nan 8.190 nan 0.000 0.437 139 c N 7.472 126.113 118.600 0.069 0.000 2.264 139 c HA 0.665 5.235 4.570 -0.000 0.000 0.324 139 c C -0.172 173.868 174.090 -0.083 0.000 1.267 139 c CA -0.531 55.782 56.329 -0.026 0.000 1.618 139 c CB -0.600 41.823 42.510 -0.145 0.000 2.278 139 c HN 0.857 nan 8.230 nan 0.000 0.499 140 L N 7.738 128.924 121.223 -0.063 0.000 2.294 140 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 140 L C -0.498 176.364 176.870 -0.012 0.000 1.015 140 L CA -0.274 54.557 54.840 -0.015 0.000 0.831 140 L CB 1.050 43.136 42.059 0.044 0.000 1.217 140 L HN 0.563 nan 8.230 nan 0.000 0.420 141 I N 3.171 123.759 120.570 0.030 0.000 2.355 141 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 141 I C 0.156 176.423 176.117 0.250 0.000 0.999 141 I CA -0.003 61.332 61.300 0.058 0.000 1.163 141 I CB 1.674 39.647 38.000 -0.044 0.000 1.316 141 I HN 0.608 nan 8.210 nan 0.000 0.454 142 S N 2.268 118.109 115.700 0.236 0.000 2.588 142 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 142 S C -0.429 174.301 174.600 0.218 0.000 1.130 142 S CA -0.674 57.657 58.200 0.217 0.000 0.855 142 S CB 1.944 65.204 63.200 0.101 0.000 1.116 142 S HN 0.689 nan 8.310 nan 0.000 0.472 143 D N -0.348 120.105 120.400 0.089 0.000 2.835 143 D HA -0.110 4.530 4.640 -0.000 0.000 0.230 143 D C -0.482 175.886 176.300 0.112 0.000 1.130 143 D CA 1.687 55.717 54.000 0.050 0.000 0.738 143 D CB -1.786 39.044 40.800 0.051 0.000 1.090 143 D HN 0.633 nan 8.370 nan 0.000 0.433 144 F N -1.451 118.509 119.950 0.017 0.000 2.507 144 F HA 0.776 5.303 4.527 -0.000 0.000 0.327 144 F C -0.554 175.363 175.800 0.194 0.000 1.068 144 F CA -1.317 56.639 58.000 -0.074 0.000 0.965 144 F CB 1.403 40.145 39.000 -0.430 0.000 1.192 144 F HN -0.085 nan 8.300 nan 0.000 0.476 145 Y N 1.991 122.433 120.300 0.236 0.000 2.482 145 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 145 Y C -3.033 173.119 175.900 0.419 0.000 1.091 145 Y CA -2.528 55.757 58.100 0.308 0.000 1.027 145 Y CB 2.503 41.089 38.460 0.211 0.000 1.306 145 Y HN 0.448 nan 8.280 nan 0.000 0.446 146 P HA 0.197 nan 4.420 nan 0.000 0.272 146 P C -0.105 177.039 177.300 -0.260 0.000 1.240 146 P CA -0.030 62.587 63.100 -0.805 0.000 0.791 146 P CB 0.751 32.087 31.700 -0.606 0.000 0.978 147 G N 0.550 108.847 108.800 -0.840 0.000 3.090 147 G HA2 0.385 4.345 3.960 -0.000 0.000 0.259 147 G HA3 0.385 4.345 3.960 -0.000 0.000 0.259 147 G C -0.147 174.608 174.900 -0.241 0.000 0.797 147 G CA 0.043 44.571 45.100 -0.953 0.000 2.032 147 G HN 0.623 nan 8.290 nan 0.000 0.614 148 A N 0.578 123.427 122.820 0.047 0.000 2.357 148 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 148 A C -0.444 177.170 177.584 0.050 0.000 1.121 148 A CA -0.538 51.504 52.037 0.009 0.000 0.742 148 A CB 1.630 20.579 19.000 -0.084 0.000 1.181 148 A HN 1.222 nan 8.150 nan 0.000 0.454 149 V N -0.177 119.716 119.914 -0.035 0.000 3.078 149 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 149 V C -0.248 175.791 176.094 -0.091 0.000 1.138 149 V CA -0.136 62.087 62.300 -0.129 0.000 1.007 149 V CB 1.511 33.107 31.823 -0.377 0.000 1.045 149 V HN 1.355 nan 8.190 nan 0.000 0.432 150 T N 0.623 115.120 114.554 -0.095 0.000 2.863 150 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 150 T C -0.920 173.722 174.700 -0.096 0.000 1.009 150 T CA -0.540 61.519 62.100 -0.069 0.000 0.989 150 T CB 1.592 70.430 68.868 -0.050 0.000 1.004 150 T HN 1.060 nan 8.240 nan 0.000 0.455 151 V N 2.544 122.413 119.914 -0.075 0.000 2.604 151 V HA 0.876 4.996 4.120 -0.000 0.000 0.305 151 V C -0.005 176.034 176.094 -0.091 0.000 1.043 151 V CA -0.881 61.341 62.300 -0.129 0.000 0.888 151 V CB 1.490 33.242 31.823 -0.118 0.000 0.995 151 V HN 1.315 nan 8.190 nan 0.000 0.429 152 A N 3.907 126.621 122.820 -0.176 0.000 2.375 152 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 152 A C -1.534 175.967 177.584 -0.139 0.000 1.066 152 A CA -0.512 51.484 52.037 -0.069 0.000 0.722 152 A CB 0.774 19.748 19.000 -0.044 0.000 1.206 152 A HN 0.765 nan 8.150 nan 0.000 0.435 153 W N 1.830 123.141 121.300 0.018 0.000 2.381 153 W HA 0.601 5.261 4.660 -0.000 0.000 0.329 153 W C 0.299 176.834 176.519 0.027 0.000 1.157 153 W CA -0.090 57.282 57.345 0.045 0.000 1.240 153 W CB 1.444 30.952 29.460 0.080 0.000 1.199 153 W HN 0.475 nan 8.180 nan 0.000 0.579 154 K N 2.171 122.738 120.400 0.278 0.000 2.471 154 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 154 K C -0.989 175.562 176.600 -0.082 0.000 0.938 154 K CA -1.019 55.313 56.287 0.075 0.000 0.796 154 K CB 2.062 34.563 32.500 0.002 0.000 1.161 154 K HN 0.464 nan 8.250 nan 0.000 0.425 155 A N 3.778 126.390 122.820 -0.347 0.000 2.294 155 A HA 0.342 4.662 4.320 -0.000 0.000 0.316 155 A C 0.116 177.322 177.584 -0.630 0.000 1.359 155 A CA -0.024 51.400 52.037 -1.023 0.000 0.956 155 A CB -0.056 18.265 19.000 -1.130 0.000 1.155 155 A HN 0.933 nan 8.150 nan 0.000 0.544 156 D N 1.426 121.528 120.400 -0.498 0.000 4.230 156 D HA -0.252 4.388 4.640 -0.000 0.000 0.138 156 D C 1.109 177.327 176.300 -0.137 0.000 0.772 156 D CA 2.503 56.381 54.000 -0.204 0.000 1.136 156 D CB -1.233 39.499 40.800 -0.112 0.000 0.547 156 D HN 1.043 nan 8.370 nan 0.000 0.537 157 S N -0.966 114.676 115.700 -0.096 0.000 2.730 157 S HA 0.389 4.859 4.470 -0.000 0.000 0.244 157 S C 0.155 174.721 174.600 -0.056 0.000 1.022 157 S CA -0.032 58.130 58.200 -0.064 0.000 1.014 157 S CB 1.120 64.295 63.200 -0.041 0.000 0.963 157 S HN 0.326 nan 8.310 nan 0.000 0.540 158 S N 4.688 120.340 115.700 -0.079 0.000 2.513 158 S HA 0.474 4.944 4.470 -0.000 0.000 0.276 158 S C -2.514 172.057 174.600 -0.048 0.000 1.254 158 S CA -1.334 56.833 58.200 -0.056 0.000 1.053 158 S CB 0.659 63.826 63.200 -0.056 0.000 0.958 158 S HN 0.317 nan 8.310 nan 0.000 0.491 159 P HA 0.133 nan 4.420 nan 0.000 0.271 159 P C -0.948 176.375 177.300 0.037 0.000 1.216 159 P CA -0.229 62.885 63.100 0.023 0.000 0.771 159 P CB 0.810 32.525 31.700 0.025 0.000 0.864 160 V N 4.113 124.079 119.914 0.086 0.000 2.443 160 V HA 0.267 4.387 4.120 -0.000 0.000 0.293 160 V C 0.810 176.974 176.094 0.118 0.000 1.021 160 V CA -0.410 61.946 62.300 0.094 0.000 0.848 160 V CB 1.493 33.382 31.823 0.110 0.000 0.998 160 V HN 0.514 nan 8.190 nan 0.000 0.424 161 K N 5.014 125.462 120.400 0.080 0.000 2.287 161 K HA 0.413 4.733 4.320 -0.000 0.000 0.199 161 K C 0.829 177.457 176.600 0.047 0.000 1.061 161 K CA 0.855 57.187 56.287 0.074 0.000 0.976 161 K CB 0.693 33.228 32.500 0.058 0.000 0.898 161 K HN 0.834 nan 8.250 nan 0.000 0.492 162 A N 0.317 123.157 122.820 0.034 0.000 2.462 162 A HA 0.417 4.737 4.320 -0.000 0.000 0.243 162 A C 0.955 178.529 177.584 -0.016 0.000 1.076 162 A CA 0.847 52.893 52.037 0.015 0.000 0.773 162 A CB -0.374 18.639 19.000 0.021 0.000 1.010 162 A HN 0.597 nan 8.150 nan 0.000 0.493 163 G N 0.538 109.319 108.800 -0.032 0.000 2.179 163 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 163 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 163 G C 0.495 175.323 174.900 -0.120 0.000 0.977 163 G CA 0.275 45.331 45.100 -0.075 0.000 0.641 163 G HN 1.896 nan 8.290 nan 0.000 0.533 164 V N 0.544 120.404 119.914 -0.090 0.000 2.614 164 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 164 V C 0.069 176.174 176.094 0.019 0.000 1.049 164 V CA 0.328 62.580 62.300 -0.081 0.000 1.038 164 V CB 1.555 33.409 31.823 0.052 0.000 0.980 164 V HN 0.362 nan 8.190 nan 0.000 0.481 165 E N 3.293 123.537 120.200 0.074 0.000 2.283 165 E HA 0.522 4.872 4.350 -0.000 0.000 0.258 165 E C -1.092 175.648 176.600 0.234 0.000 0.893 165 E CA -0.248 56.229 56.400 0.129 0.000 0.798 165 E CB 1.910 31.663 29.700 0.087 0.000 1.242 165 E HN 0.790 nan 8.360 nan 0.000 0.414 166 T N 2.202 116.873 114.554 0.196 0.000 2.824 166 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 166 T C -0.152 174.650 174.700 0.170 0.000 0.993 166 T CA -0.870 61.352 62.100 0.204 0.000 0.967 166 T CB 1.299 70.269 68.868 0.170 0.000 0.960 166 T HN 0.528 nan 8.240 nan 0.000 0.441 167 T N 0.563 115.228 114.554 0.185 0.000 2.868 167 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 167 T C 0.577 175.361 174.700 0.139 0.000 1.028 167 T CA -0.489 61.706 62.100 0.160 0.000 1.059 167 T CB 0.670 69.644 68.868 0.177 0.000 0.991 167 T HN 0.418 nan 8.240 nan 0.000 0.531 168 T N 3.949 118.577 114.554 0.124 0.000 2.916 168 T HA 0.341 4.691 4.350 -0.000 0.000 0.303 168 T C -2.171 172.630 174.700 0.168 0.000 1.025 168 T CA -0.990 61.184 62.100 0.123 0.000 1.142 168 T CB 0.208 69.137 68.868 0.102 0.000 0.947 168 T HN 0.613 nan 8.240 nan 0.000 0.544 169 P HA 0.268 nan 4.420 nan 0.000 0.275 169 P C -1.136 176.355 177.300 0.319 0.000 1.227 169 P CA -0.424 62.858 63.100 0.303 0.000 0.781 169 P CB 0.770 32.694 31.700 0.374 0.000 0.906 170 S N 1.449 117.330 115.700 0.301 0.000 2.549 170 S HA 0.427 4.897 4.470 -0.000 0.000 0.280 170 S C -0.556 174.042 174.600 -0.002 0.000 1.109 170 S CA -1.015 57.309 58.200 0.206 0.000 0.905 170 S CB 1.723 64.991 63.200 0.114 0.000 1.081 170 S HN 0.348 nan 8.310 nan 0.000 0.477 171 K N 1.971 122.234 120.400 -0.229 0.000 2.383 171 K HA 0.164 4.484 4.320 -0.000 0.000 0.286 171 K C 0.262 176.688 176.600 -0.290 0.000 1.051 171 K CA -0.120 55.822 56.287 -0.576 0.000 0.974 171 K CB 0.302 32.481 32.500 -0.535 0.000 0.968 171 K HN 0.701 nan 8.250 nan 0.000 0.475 172 Q N 0.936 120.563 119.800 -0.288 0.000 2.500 172 Q HA 0.013 4.353 4.340 -0.000 0.000 0.215 172 Q C 0.788 176.697 176.000 -0.152 0.000 1.062 172 Q CA -0.036 55.669 55.803 -0.164 0.000 0.996 172 Q CB 0.555 29.212 28.738 -0.135 0.000 1.239 172 Q HN 0.734 nan 8.270 nan 0.000 0.578 173 S N 0.138 115.772 115.700 -0.110 0.000 2.840 173 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 173 S C 0.256 174.784 174.600 -0.120 0.000 0.968 173 S CA -0.078 58.053 58.200 -0.115 0.000 1.026 173 S CB -0.435 62.702 63.200 -0.105 0.000 0.788 173 S HN 0.685 nan 8.310 nan 0.000 0.487 174 N N 0.732 119.362 118.700 -0.118 0.000 2.194 174 N HA 0.114 4.854 4.740 -0.000 0.000 0.231 174 N C -0.234 175.205 175.510 -0.120 0.000 1.247 174 N CA -0.289 52.698 53.050 -0.105 0.000 0.884 174 N CB -0.469 37.968 38.487 -0.082 0.000 1.146 174 N HN 0.159 nan 8.380 nan 0.000 0.516 175 N N -0.185 118.428 118.700 -0.145 0.000 2.936 175 N HA -0.175 4.565 4.740 -0.000 0.000 0.236 175 N C -0.618 174.782 175.510 -0.183 0.000 0.930 175 N CA 1.014 53.964 53.050 -0.166 0.000 0.966 175 N CB -1.145 37.260 38.487 -0.137 0.000 1.090 175 N HN 0.542 nan 8.380 nan 0.000 0.592 176 K N -0.494 119.806 120.400 -0.167 0.000 2.090 176 K HA 0.436 4.756 4.320 -0.000 0.000 0.249 176 K C -0.229 176.191 176.600 -0.301 0.000 0.995 176 K CA -0.400 55.829 56.287 -0.095 0.000 0.914 176 K CB 0.572 33.036 32.500 -0.060 0.000 1.057 176 K HN -0.032 nan 8.250 nan 0.000 0.462 177 Y N -0.193 119.830 120.300 -0.462 0.000 2.453 177 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 177 Y C 0.105 175.520 175.900 -0.809 0.000 1.186 177 Y CA -0.656 57.019 58.100 -0.709 0.000 1.200 177 Y CB 1.863 39.728 38.460 -0.992 0.000 1.247 177 Y HN 0.571 nan 8.280 nan 0.000 0.482 178 A N 0.824 123.520 122.820 -0.207 0.000 2.454 178 A HA 0.985 5.305 4.320 -0.000 0.000 0.302 178 A C -1.409 176.348 177.584 0.289 0.000 1.079 178 A CA -0.243 51.844 52.037 0.084 0.000 0.731 178 A CB 1.386 20.419 19.000 0.055 0.000 1.299 178 A HN 1.023 nan 8.150 nan 0.000 0.413 179 A N 0.237 123.276 122.820 0.364 0.000 2.612 179 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 179 A C -0.427 177.258 177.584 0.168 0.000 1.075 179 A CA 0.173 52.374 52.037 0.274 0.000 0.680 179 A CB 1.024 20.215 19.000 0.319 0.000 1.279 179 A HN 2.250 nan 8.150 nan 0.000 0.411 180 S N -0.191 115.591 115.700 0.137 0.000 2.599 180 S HA 0.891 5.361 4.470 -0.000 0.000 0.287 180 S C -0.504 174.129 174.600 0.056 0.000 1.105 180 S CA -0.484 57.742 58.200 0.044 0.000 0.899 180 S CB 1.804 65.003 63.200 -0.002 0.000 1.100 180 S HN 1.719 nan 8.310 nan 0.000 0.482 181 S N 0.508 116.185 115.700 -0.039 0.000 2.571 181 S HA 0.653 5.123 4.470 -0.000 0.000 0.284 181 S C -2.091 172.576 174.600 0.111 0.000 1.128 181 S CA -0.563 57.740 58.200 0.172 0.000 0.970 181 S CB 0.488 63.873 63.200 0.308 0.000 1.039 181 S HN 0.615 nan 8.310 nan 0.000 0.485 182 Y N 3.332 123.761 120.300 0.216 0.000 2.341 182 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 182 Y C -0.266 175.450 175.900 -0.307 0.000 0.965 182 Y CA -0.860 57.246 58.100 0.010 0.000 1.108 182 Y CB 1.546 39.995 38.460 -0.017 0.000 1.180 182 Y HN 0.542 nan 8.280 nan 0.000 0.458 183 L N 2.986 123.860 121.223 -0.582 0.000 2.272 183 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 183 L C -0.321 176.292 176.870 -0.429 0.000 1.032 183 L CA 0.064 54.404 54.840 -0.833 0.000 0.810 183 L CB 1.149 42.259 42.059 -1.582 0.000 1.205 183 L HN 0.494 nan 8.230 nan 0.000 0.422 184 S N 5.369 120.899 115.700 -0.283 0.000 2.480 184 S HA 0.855 5.325 4.470 -0.000 0.000 0.286 184 S C -0.775 173.724 174.600 -0.169 0.000 1.180 184 S CA -0.435 57.651 58.200 -0.189 0.000 1.075 184 S CB 0.595 63.723 63.200 -0.120 0.000 0.996 184 S HN 0.512 nan 8.310 nan 0.000 0.487 185 L N 0.837 121.970 121.223 -0.150 0.000 2.600 185 L HA 0.711 5.051 4.340 -0.000 0.000 0.257 185 L C 0.033 176.880 176.870 -0.039 0.000 1.048 185 L CA -1.115 53.678 54.840 -0.077 0.000 0.869 185 L CB 0.719 42.729 42.059 -0.081 0.000 1.482 185 L HN 0.524 nan 8.230 nan 0.000 0.408 186 T N -3.248 111.318 114.554 0.021 0.000 2.910 186 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 186 T C -1.981 172.774 174.700 0.091 0.000 1.015 186 T CA -1.516 60.607 62.100 0.038 0.000 1.094 186 T CB 1.234 70.128 68.868 0.045 0.000 0.968 186 T HN 0.570 nan 8.240 nan 0.000 0.521 187 P HA -0.201 nan 4.420 nan 0.000 0.216 187 P C 1.560 178.972 177.300 0.186 0.000 1.154 187 P CA 1.246 64.442 63.100 0.159 0.000 0.865 187 P CB 0.099 31.860 31.700 0.102 0.000 0.789 188 E N -0.141 120.128 120.200 0.114 0.000 2.072 188 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 188 E C 2.133 178.794 176.600 0.101 0.000 0.985 188 E CA 1.077 57.526 56.400 0.081 0.000 0.801 188 E CB -1.099 28.629 29.700 0.048 0.000 0.750 188 E HN 0.404 nan 8.360 nan 0.000 0.452 189 Q N 0.010 119.897 119.800 0.144 0.000 2.135 189 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 189 Q C 1.901 178.117 176.000 0.361 0.000 0.981 189 Q CA 1.419 57.355 55.803 0.222 0.000 0.856 189 Q CB -0.224 28.642 28.738 0.213 0.000 0.902 189 Q HN 0.535 nan 8.270 nan 0.000 0.425 190 W N 0.872 122.225 121.300 0.088 0.000 2.388 190 W HA -0.161 4.499 4.660 -0.000 0.000 0.294 190 W C 1.448 178.059 176.519 0.154 0.000 1.212 190 W CA 1.029 58.413 57.345 0.064 0.000 1.271 190 W CB 0.105 29.532 29.460 -0.055 0.000 1.126 190 W HN -0.010 nan 8.180 nan 0.000 0.535 191 K N 0.693 121.039 120.400 -0.090 0.000 2.400 191 K HA -0.080 4.240 4.320 -0.000 0.000 0.194 191 K C 2.357 178.854 176.600 -0.171 0.000 1.033 191 K CA 1.145 57.280 56.287 -0.254 0.000 1.021 191 K CB 0.055 32.499 32.500 -0.093 0.000 0.808 191 K HN 0.089 nan 8.250 nan 0.000 0.505 192 S N -0.909 114.726 115.700 -0.109 0.000 2.395 192 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 192 S C 0.517 174.975 174.600 -0.237 0.000 1.027 192 S CA 0.184 58.277 58.200 -0.179 0.000 0.965 192 S CB -0.389 62.675 63.200 -0.226 0.000 0.812 192 S HN 0.252 nan 8.310 nan 0.000 0.482 193 H N 0.887 119.941 119.070 -0.027 0.000 2.551 193 H HA 0.458 5.014 4.556 -0.000 0.000 0.358 193 H C 1.350 176.601 175.328 -0.128 0.000 1.151 193 H CA -0.691 55.313 56.048 -0.073 0.000 1.374 193 H CB 0.667 30.357 29.762 -0.121 0.000 1.473 193 H HN -0.027 nan 8.280 nan 0.000 0.574 194 R N 0.865 121.371 120.500 0.011 0.000 2.148 194 R HA -0.010 4.330 4.340 -0.000 0.000 0.227 194 R C 0.094 176.368 176.300 -0.044 0.000 1.103 194 R CA 0.850 56.927 56.100 -0.038 0.000 0.983 194 R CB -0.325 29.960 30.300 -0.026 0.000 0.874 194 R HN 0.723 nan 8.270 nan 0.000 0.451 195 S N -2.239 113.447 115.700 -0.023 0.000 2.633 195 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 195 S C -1.591 173.047 174.600 0.064 0.000 1.112 195 S CA -1.024 57.205 58.200 0.049 0.000 0.828 195 S CB 0.882 64.111 63.200 0.048 0.000 1.086 195 S HN 0.074 nan 8.310 nan 0.000 0.461 196 Y N 0.814 121.227 120.300 0.188 0.000 2.462 196 Y HA 0.721 5.271 4.550 -0.000 0.000 0.346 196 Y C 0.013 176.047 175.900 0.224 0.000 0.976 196 Y CA -0.246 58.005 58.100 0.252 0.000 1.044 196 Y CB 2.720 41.441 38.460 0.435 0.000 1.230 196 Y HN 1.017 nan 8.280 nan 0.000 0.455 197 S N 0.710 116.594 115.700 0.307 0.000 2.547 197 S HA 0.489 4.958 4.470 -0.000 0.000 0.281 197 S C -1.253 173.333 174.600 -0.024 0.000 1.118 197 S CA -0.886 57.388 58.200 0.124 0.000 0.947 197 S CB 1.214 64.428 63.200 0.023 0.000 1.053 197 S HN 0.803 nan 8.310 nan 0.000 0.482 198 c N 3.397 121.801 118.600 -0.327 0.000 2.273 198 c HA 0.606 5.176 4.570 -0.000 0.000 0.328 198 c C -0.112 173.685 174.090 -0.490 0.000 1.275 198 c CA -0.104 55.715 56.329 -0.850 0.000 1.704 198 c CB -0.107 41.652 42.510 -1.252 0.000 2.326 198 c HN 0.987 nan 8.230 nan 0.000 0.517 199 Q N 4.831 124.372 119.800 -0.432 0.000 2.348 199 Q HA 0.567 4.907 4.340 -0.000 0.000 0.265 199 Q C -1.396 174.453 176.000 -0.252 0.000 0.998 199 Q CA -0.377 55.269 55.803 -0.261 0.000 0.831 199 Q CB 1.534 30.171 28.738 -0.169 0.000 1.251 199 Q HN 0.756 nan 8.270 nan 0.000 0.456 200 V N 3.780 123.561 119.914 -0.221 0.000 2.350 200 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 200 V C 0.151 176.155 176.094 -0.150 0.000 1.028 200 V CA -0.421 61.752 62.300 -0.211 0.000 0.860 200 V CB 1.390 33.068 31.823 -0.242 0.000 0.990 200 V HN 0.793 nan 8.190 nan 0.000 0.453 201 T N 3.265 117.742 114.554 -0.128 0.000 2.779 201 T HA 0.407 4.757 4.350 -0.000 0.000 0.280 201 T C 0.370 175.040 174.700 -0.050 0.000 0.987 201 T CA -0.275 61.778 62.100 -0.079 0.000 0.966 201 T CB 0.977 69.803 68.868 -0.071 0.000 0.933 201 T HN 0.820 nan 8.240 nan 0.000 0.442 202 H N 2.877 121.863 119.070 -0.141 0.000 2.317 202 H HA 0.390 4.946 4.556 -0.000 0.000 0.291 202 H C 1.010 176.287 175.328 -0.085 0.000 0.999 202 H CA 0.361 56.324 56.048 -0.141 0.000 1.336 202 H CB 0.959 30.644 29.762 -0.129 0.000 1.485 202 H HN 0.740 nan 8.280 nan 0.000 0.597 203 E N -1.162 118.928 120.200 -0.185 0.000 3.353 203 E HA 0.181 4.531 4.350 -0.000 0.000 0.217 203 E C 1.522 178.068 176.600 -0.091 0.000 1.242 203 E CA 0.265 56.543 56.400 -0.203 0.000 1.162 203 E CB 0.185 29.724 29.700 -0.268 0.000 2.813 203 E HN 0.299 nan 8.360 nan 0.000 0.550 204 G N 0.355 109.122 108.800 -0.056 0.000 2.920 204 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 204 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 204 G C 0.190 175.081 174.900 -0.015 0.000 1.159 204 G CA 0.155 45.237 45.100 -0.030 0.000 0.784 204 G HN 0.033 nan 8.290 nan 0.000 0.535 205 S N 0.045 115.743 115.700 -0.003 0.000 2.475 205 S HA 0.593 5.063 4.470 -0.000 0.000 0.298 205 S C -0.380 174.213 174.600 -0.011 0.000 1.119 205 S CA -0.367 57.839 58.200 0.009 0.000 1.085 205 S CB 1.730 64.961 63.200 0.050 0.000 1.028 205 S HN 0.134 nan 8.310 nan 0.000 0.489 206 T N 2.491 117.029 114.554 -0.026 0.000 2.847 206 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 206 T C -0.672 173.996 174.700 -0.053 0.000 0.998 206 T CA -0.541 61.531 62.100 -0.047 0.000 0.967 206 T CB 1.048 69.887 68.868 -0.048 0.000 0.954 206 T HN 0.310 nan 8.240 nan 0.000 0.441 207 V N 3.149 123.018 119.914 -0.075 0.000 2.384 207 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 207 V C 0.026 176.054 176.094 -0.110 0.000 1.020 207 V CA -0.791 61.459 62.300 -0.083 0.000 0.850 207 V CB 1.494 33.264 31.823 -0.088 0.000 0.987 207 V HN 0.916 nan 8.190 nan 0.000 0.436 208 E N 4.520 124.662 120.200 -0.097 0.000 2.199 208 E HA 0.517 4.867 4.350 -0.000 0.000 0.265 208 E C -1.053 175.488 176.600 -0.099 0.000 0.882 208 E CA -0.785 55.548 56.400 -0.111 0.000 0.759 208 E CB 1.254 30.902 29.700 -0.086 0.000 1.148 208 E HN 0.502 nan 8.360 nan 0.000 0.412 209 K N 2.314 122.641 120.400 -0.122 0.000 2.259 209 K HA 0.466 4.786 4.320 -0.000 0.000 0.249 209 K C -0.903 175.664 176.600 -0.055 0.000 0.942 209 K CA -0.780 55.452 56.287 -0.091 0.000 0.816 209 K CB 2.102 34.532 32.500 -0.117 0.000 1.155 209 K HN 0.564 nan 8.250 nan 0.000 0.428 210 T N 0.184 114.735 114.554 -0.005 0.000 2.952 210 T HA 0.558 4.908 4.350 -0.000 0.000 0.305 210 T C -1.057 173.708 174.700 0.108 0.000 1.064 210 T CA -0.641 61.496 62.100 0.061 0.000 1.008 210 T CB 0.910 69.805 68.868 0.044 0.000 1.078 210 T HN 0.357 nan 8.240 nan 0.000 0.459 211 V N 1.375 121.415 119.914 0.211 0.000 3.074 211 V HA 1.092 5.212 4.120 -0.000 0.000 0.314 211 V C -0.437 175.876 176.094 0.366 0.000 1.117 211 V CA -1.072 61.393 62.300 0.274 0.000 1.014 211 V CB 1.359 33.365 31.823 0.306 0.000 1.057 211 V HN 1.314 nan 8.190 nan 0.000 0.438 212 A N 1.722 124.744 122.820 0.336 0.000 2.486 212 A HA 0.899 5.219 4.320 -0.000 0.000 0.300 212 A C -1.788 175.861 177.584 0.109 0.000 1.048 212 A CA -1.187 50.931 52.037 0.135 0.000 0.696 212 A CB 1.517 20.550 19.000 0.055 0.000 1.278 212 A HN 0.737 nan 8.150 nan 0.000 0.405 213 P HA 0.131 nan 4.420 nan 0.000 0.219 213 P C 0.788 178.092 177.300 0.006 0.000 1.146 213 P CA 2.395 65.371 63.100 -0.206 0.000 0.808 213 P CB 0.101 31.396 31.700 -0.675 0.000 0.779 214 T N 0.000 114.543 114.554 -0.019 0.000 3.816 214 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 214 T CA 0.000 nan 62.100 nan 0.000 1.349 214 T CB 0.000 nan 68.868 nan 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658