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 1b8h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLSKDTIAI LKNFASINSG ILLSQGKFIM TRAVNGTTYA EANISDEIDF DATA SEQUENCE DVALYDLNSF LSILSLVSDD AEISMHTDGN IKIADTRSTV YWPAADKSTI DATA SEQUENCE VFPNKPIQFP VASVITEIKA EDLQQLLRVS RGLQIDTIAI TNKDGKIVIN DATA SEQUENCE GYNKVEDSGL TRPKYSLTLT DYDGSNNFNF VINMANMKIQ PGNYKVMLWG DATA SEQUENCE AGDKVAAKFE SSQVSYVIAM EADSTHDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 K N 3.383 123.813 120.400 0.049 0.000 2.477 2 K HA 0.823 5.143 4.320 0.000 0.000 0.255 2 K C -1.720 174.885 176.600 0.008 0.000 0.952 2 K CA -0.847 55.457 56.287 0.028 0.000 0.826 2 K CB 2.824 35.332 32.500 0.012 0.000 1.331 2 K HN 0.620 nan 8.250 nan 0.000 0.437 3 L N 1.894 123.116 121.223 -0.001 0.000 2.404 3 L HA 0.305 4.645 4.340 0.000 0.000 0.272 3 L C -0.020 176.830 176.870 -0.033 0.000 0.980 3 L CA -0.724 54.105 54.840 -0.020 0.000 0.836 3 L CB 1.983 44.040 42.059 -0.004 0.000 1.238 3 L HN 0.741 nan 8.230 nan 0.000 0.408 4 S N 1.800 117.475 115.700 -0.041 0.000 2.632 4 S HA 0.352 4.822 4.470 0.000 0.000 0.267 4 S C 1.069 175.638 174.600 -0.052 0.000 1.276 4 S CA -0.786 57.388 58.200 -0.043 0.000 0.998 4 S CB 1.482 64.657 63.200 -0.041 0.000 0.953 4 S HN 0.496 nan 8.310 nan 0.000 0.547 5 K N 1.051 121.422 120.400 -0.047 0.000 2.059 5 K HA -0.163 4.157 4.320 0.000 0.000 0.212 5 K C 1.475 178.042 176.600 -0.055 0.000 1.050 5 K CA 1.834 58.092 56.287 -0.049 0.000 0.927 5 K CB -0.920 31.556 32.500 -0.041 0.000 0.714 5 K HN 0.671 nan 8.250 nan 0.000 0.447 6 D N 0.255 120.622 120.400 -0.055 0.000 2.092 6 D HA -0.106 4.534 4.640 0.000 0.000 0.193 6 D C 1.888 178.133 176.300 -0.091 0.000 0.994 6 D CA 1.449 55.411 54.000 -0.064 0.000 0.828 6 D CB -0.314 40.452 40.800 -0.058 0.000 0.963 6 D HN 0.187 nan 8.370 nan 0.000 0.450 7 T N 0.922 115.418 114.554 -0.097 0.000 2.708 7 T HA -0.079 4.271 4.350 0.000 0.000 0.266 7 T C 2.181 176.798 174.700 -0.139 0.000 1.037 7 T CA 0.599 62.620 62.100 -0.132 0.000 1.146 7 T CB -0.235 68.566 68.868 -0.113 0.000 0.865 7 T HN 0.169 nan 8.240 nan 0.000 0.435 8 I N 1.257 121.770 120.570 -0.096 0.000 2.423 8 I HA -0.194 3.976 4.170 0.000 0.000 0.254 8 I C 2.769 178.835 176.117 -0.086 0.000 1.151 8 I CA 0.883 62.134 61.300 -0.082 0.000 1.421 8 I CB -0.453 37.508 38.000 -0.065 0.000 1.079 8 I HN 0.205 nan 8.210 nan 0.000 0.431 9 A N 1.403 124.172 122.820 -0.085 0.000 1.840 9 A HA -0.125 4.195 4.320 0.000 0.000 0.214 9 A C 2.272 179.800 177.584 -0.093 0.000 1.198 9 A CA 1.293 53.289 52.037 -0.068 0.000 0.608 9 A CB -0.783 18.186 19.000 -0.052 0.000 0.839 9 A HN 0.322 nan 8.150 nan 0.000 0.443 10 I N -0.205 120.269 120.570 -0.159 0.000 2.264 10 I HA -0.276 3.894 4.170 0.000 0.000 0.248 10 I C 2.379 178.241 176.117 -0.425 0.000 1.111 10 I CA 1.105 62.239 61.300 -0.277 0.000 1.382 10 I CB -0.382 37.381 38.000 -0.394 0.000 1.060 10 I HN 0.290 nan 8.210 nan 0.000 0.418 11 L N 0.571 121.586 121.223 -0.347 0.000 2.056 11 L HA -0.206 4.134 4.340 0.000 0.000 0.207 11 L C 2.645 179.472 176.870 -0.071 0.000 1.078 11 L CA 1.318 55.991 54.840 -0.278 0.000 0.749 11 L CB -0.460 41.484 42.059 -0.191 0.000 0.901 11 L HN 0.203 nan 8.230 nan 0.000 0.433 12 K N 0.265 120.636 120.400 -0.049 0.000 2.103 12 K HA -0.239 4.081 4.320 0.000 0.000 0.207 12 K C 2.006 178.638 176.600 0.054 0.000 1.048 12 K CA 1.510 57.799 56.287 0.003 0.000 0.930 12 K CB -0.112 32.382 32.500 -0.011 0.000 0.716 12 K HN 0.308 nan 8.250 nan 0.000 0.444 13 N N 0.110 118.860 118.700 0.082 0.000 2.062 13 N HA -0.176 4.564 4.740 0.000 0.000 0.191 13 N C 1.652 177.330 175.510 0.281 0.000 1.042 13 N CA 1.352 54.508 53.050 0.176 0.000 0.845 13 N CB -0.212 38.424 38.487 0.248 0.000 1.024 13 N HN 0.076 nan 8.380 nan 0.000 0.424 14 F N 1.805 121.741 119.950 -0.024 0.000 2.225 14 F HA -0.110 4.417 4.527 0.000 0.000 0.302 14 F C 2.604 178.378 175.800 -0.043 0.000 1.068 14 F CA 0.729 58.699 58.000 -0.051 0.000 1.327 14 F CB -1.245 37.692 39.000 -0.106 0.000 1.043 14 F HN 0.161 nan 8.300 nan 0.000 0.506 15 A N -0.329 122.587 122.820 0.161 0.000 1.972 15 A HA -0.173 4.147 4.320 0.000 0.000 0.219 15 A C 2.325 179.931 177.584 0.036 0.000 1.169 15 A CA 1.856 53.934 52.037 0.068 0.000 0.635 15 A CB -1.003 18.024 19.000 0.044 0.000 0.810 15 A HN 0.403 nan 8.150 nan 0.000 0.446 16 S N -0.714 115.013 115.700 0.045 0.000 2.522 16 S HA 0.098 4.568 4.470 0.000 0.000 0.227 16 S C 1.602 176.199 174.600 -0.004 0.000 0.986 16 S CA 0.942 59.152 58.200 0.016 0.000 0.929 16 S CB -0.455 62.754 63.200 0.016 0.000 0.769 16 S HN 0.498 nan 8.310 nan 0.000 0.529 17 I N 0.822 121.386 120.570 -0.009 0.000 3.035 17 I HA 0.202 4.372 4.170 0.000 0.000 0.271 17 I C 0.569 176.656 176.117 -0.049 0.000 1.190 17 I CA 0.213 61.485 61.300 -0.047 0.000 1.472 17 I CB 0.070 38.008 38.000 -0.103 0.000 1.116 17 I HN 0.288 nan 8.210 nan 0.000 0.443 18 N N -0.299 118.378 118.700 -0.039 0.000 2.455 18 N HA 0.058 4.798 4.740 0.000 0.000 0.285 18 N C 0.518 176.009 175.510 -0.032 0.000 1.080 18 N CA 0.089 53.118 53.050 -0.036 0.000 0.932 18 N CB 1.744 40.211 38.487 -0.034 0.000 1.610 18 N HN -0.077 nan 8.380 nan 0.000 0.493 19 S N 0.744 116.408 115.700 -0.059 0.000 2.399 19 S HA 0.074 4.544 4.470 0.000 0.000 0.231 19 S C 1.108 175.649 174.600 -0.099 0.000 1.022 19 S CA 0.882 59.031 58.200 -0.086 0.000 0.983 19 S CB -0.153 62.959 63.200 -0.146 0.000 0.803 19 S HN 0.587 nan 8.310 nan 0.000 0.480 20 G N 0.093 108.835 108.800 -0.096 0.000 2.705 20 G HA2 0.786 4.746 3.960 0.000 0.000 0.299 20 G HA3 0.786 4.746 3.960 0.000 0.000 0.299 20 G C -0.998 173.911 174.900 0.014 0.000 1.315 20 G CA -0.939 44.133 45.100 -0.047 0.000 1.045 20 G HN 0.451 nan 8.290 nan 0.000 0.517 21 I N -1.455 119.138 120.570 0.038 0.000 2.739 21 I HA 0.325 4.495 4.170 0.000 0.000 0.295 21 I C -2.016 174.094 176.117 -0.012 0.000 1.677 21 I CA -0.801 60.519 61.300 0.033 0.000 0.976 21 I CB 2.071 40.073 38.000 0.004 0.000 1.430 21 I HN 0.521 nan 8.210 nan 0.000 0.525 22 L N 7.231 128.414 121.223 -0.067 0.000 2.345 22 L HA 0.581 4.921 4.340 0.000 0.000 0.274 22 L C -1.440 175.302 176.870 -0.213 0.000 0.999 22 L CA -0.507 54.207 54.840 -0.211 0.000 0.849 22 L CB 1.043 42.779 42.059 -0.538 0.000 1.220 22 L HN 0.470 nan 8.230 nan 0.000 0.422 23 L N 4.318 125.409 121.223 -0.220 0.000 2.360 23 L HA 0.369 4.709 4.340 0.000 0.000 0.276 23 L C 0.085 176.822 176.870 -0.222 0.000 1.121 23 L CA 0.032 54.731 54.840 -0.235 0.000 0.845 23 L CB 1.049 42.921 42.059 -0.312 0.000 1.143 23 L HN 0.625 nan 8.230 nan 0.000 0.452 24 S N 2.462 118.067 115.700 -0.158 0.000 2.482 24 S HA 0.281 4.752 4.470 0.000 0.000 0.303 24 S C -0.524 174.034 174.600 -0.071 0.000 1.091 24 S CA -0.792 57.345 58.200 -0.104 0.000 1.057 24 S CB 1.759 64.929 63.200 -0.049 0.000 1.031 24 S HN 0.526 nan 8.310 nan 0.000 0.485 25 Q N 1.147 120.911 119.800 -0.059 0.000 2.549 25 Q HA 0.295 4.636 4.340 0.000 0.000 0.347 25 Q C 0.717 176.719 176.000 0.002 0.000 1.081 25 Q CA 1.108 56.894 55.803 -0.028 0.000 1.093 25 Q CB 0.082 28.823 28.738 0.004 0.000 1.067 25 Q HN 0.995 nan 8.270 nan 0.000 0.398 26 G N 2.022 110.824 108.800 0.003 0.000 2.302 26 G HA2 -0.043 3.917 3.960 0.000 0.000 0.264 26 G HA3 -0.043 3.917 3.960 0.000 0.000 0.264 26 G C -1.075 173.841 174.900 0.026 0.000 1.335 26 G CA -0.798 44.320 45.100 0.030 0.000 0.982 26 G HN 0.468 nan 8.290 nan 0.000 0.473 27 K N -0.378 120.059 120.400 0.062 0.000 2.792 27 K HA 0.347 4.667 4.320 0.000 0.000 0.207 27 K C -1.013 175.651 176.600 0.108 0.000 1.103 27 K CA -0.116 56.197 56.287 0.044 0.000 1.048 27 K CB 1.138 33.656 32.500 0.031 0.000 0.777 27 K HN 0.309 nan 8.250 nan 0.000 0.468 28 F N 2.297 122.218 119.950 -0.049 0.000 2.551 28 F HA 0.557 5.084 4.527 0.000 0.000 0.316 28 F C -1.054 174.720 175.800 -0.042 0.000 1.089 28 F CA -1.315 56.663 58.000 -0.037 0.000 0.915 28 F CB 1.157 40.148 39.000 -0.013 0.000 1.186 28 F HN -0.028 nan 8.300 nan 0.000 0.456 29 I N 4.708 124.733 120.570 -0.909 0.000 2.865 29 I HA 0.794 4.964 4.170 0.000 0.000 0.302 29 I C -1.324 174.274 176.117 -0.865 0.000 1.140 29 I CA -1.150 59.739 61.300 -0.685 0.000 1.021 29 I CB 2.387 40.145 38.000 -0.405 0.000 1.233 29 I HN 0.865 nan 8.210 nan 0.000 0.427 30 M N 2.479 121.852 119.600 -0.377 0.000 2.773 30 M HA 0.818 5.298 4.480 0.000 0.000 0.270 30 M C -0.897 175.322 176.300 -0.134 0.000 1.238 30 M CA -0.425 54.724 55.300 -0.251 0.000 0.832 30 M CB 2.367 34.880 32.600 -0.145 0.000 1.672 30 M HN 0.758 nan 8.290 nan 0.000 0.480 31 T N -0.128 114.214 114.554 -0.353 0.000 2.677 31 T HA 0.840 5.190 4.350 0.000 0.000 0.305 31 T C -2.287 172.275 174.700 -0.230 0.000 1.569 31 T CA -0.814 61.148 62.100 -0.231 0.000 0.984 31 T CB 1.763 70.448 68.868 -0.306 0.000 1.629 31 T HN 1.197 nan 8.240 nan 0.000 0.494 32 R N 0.880 121.333 120.500 -0.079 0.000 2.561 32 R HA 0.840 5.180 4.340 0.000 0.000 0.266 32 R C -0.708 175.582 176.300 -0.017 0.000 1.091 32 R CA -0.416 55.681 56.100 -0.006 0.000 0.927 32 R CB 0.667 31.056 30.300 0.150 0.000 1.240 32 R HN 0.818 nan 8.270 nan 0.000 0.449 33 A N 2.266 125.072 122.820 -0.023 0.000 2.520 33 A HA 0.229 4.549 4.320 0.000 0.000 0.235 33 A C 1.110 178.691 177.584 -0.005 0.000 1.065 33 A CA -0.081 51.944 52.037 -0.020 0.000 0.764 33 A CB 0.224 19.215 19.000 -0.015 0.000 1.002 33 A HN 0.679 nan 8.150 nan 0.000 0.502 34 V N 2.029 121.936 119.914 -0.011 0.000 2.392 34 V HA -0.275 3.845 4.120 0.000 0.000 0.249 34 V C 2.206 178.298 176.094 -0.003 0.000 1.059 34 V CA 2.475 64.769 62.300 -0.009 0.000 1.051 34 V CB -1.182 30.634 31.823 -0.011 0.000 0.658 34 V HN 1.086 nan 8.190 nan 0.000 0.455 35 N N 1.157 119.857 118.700 0.000 0.000 2.571 35 N HA 0.059 4.799 4.740 0.000 0.000 0.189 35 N C 1.320 176.838 175.510 0.013 0.000 1.154 35 N CA 0.926 53.979 53.050 0.005 0.000 0.907 35 N CB -0.491 37.999 38.487 0.005 0.000 0.977 35 N HN 0.520 nan 8.380 nan 0.000 0.449 36 G N -0.824 107.987 108.800 0.018 0.000 2.221 36 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 36 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 36 G C 0.782 175.709 174.900 0.045 0.000 1.041 36 G CA 1.096 46.214 45.100 0.031 0.000 0.807 36 G HN 0.692 nan 8.290 nan 0.000 0.502 37 T N -4.073 110.507 114.554 0.043 0.000 3.046 37 T HA 0.343 4.693 4.350 0.000 0.000 0.242 37 T C 1.085 175.830 174.700 0.074 0.000 1.018 37 T CA 1.439 63.571 62.100 0.053 0.000 1.131 37 T CB 0.530 69.418 68.868 0.034 0.000 0.904 37 T HN 0.409 nan 8.240 nan 0.000 0.459 38 T N 1.700 116.291 114.554 0.061 0.000 2.895 38 T HA 0.572 4.922 4.350 0.000 0.000 0.283 38 T C -1.838 172.927 174.700 0.107 0.000 1.014 38 T CA -0.507 61.639 62.100 0.077 0.000 1.037 38 T CB 1.479 70.360 68.868 0.022 0.000 1.006 38 T HN 0.370 nan 8.240 nan 0.000 0.468 39 Y N 1.482 121.785 120.300 0.006 0.000 2.391 39 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 39 Y C -1.066 174.760 175.900 -0.124 0.000 0.965 39 Y CA -1.134 56.938 58.100 -0.046 0.000 1.067 39 Y CB 1.033 39.500 38.460 0.012 0.000 1.199 39 Y HN 0.840 nan 8.280 nan 0.000 0.450 40 A N 5.397 127.553 122.820 -1.106 0.000 2.401 40 A HA 0.825 5.145 4.320 0.000 0.000 0.310 40 A C -1.447 175.415 177.584 -1.202 0.000 1.075 40 A CA -0.642 50.683 52.037 -1.187 0.000 0.746 40 A CB 1.364 19.469 19.000 -1.492 0.000 1.277 40 A HN 0.825 nan 8.150 nan 0.000 0.425 41 E N 0.212 120.055 120.200 -0.594 0.000 2.392 41 E HA 0.769 5.119 4.350 0.000 0.000 0.279 41 E C -0.911 175.673 176.600 -0.027 0.000 0.964 41 E CA -0.889 55.369 56.400 -0.236 0.000 0.777 41 E CB 1.969 31.677 29.700 0.014 0.000 1.249 41 E HN 1.502 nan 8.360 nan 0.000 0.449 42 A N 2.051 124.798 122.820 -0.122 0.000 2.612 42 A HA 0.508 4.828 4.320 0.000 0.000 0.293 42 A C -1.611 175.920 177.584 -0.088 0.000 1.075 42 A CA -0.945 51.037 52.037 -0.091 0.000 0.680 42 A CB 1.687 20.572 19.000 -0.191 0.000 1.279 42 A HN 0.606 nan 8.150 nan 0.000 0.411 43 N N 0.970 119.679 118.700 0.014 0.000 2.421 43 N HA 0.626 5.366 4.740 0.000 0.000 0.285 43 N C -0.588 174.901 175.510 -0.034 0.000 1.027 43 N CA -0.220 52.866 53.050 0.059 0.000 0.918 43 N CB 1.636 40.185 38.487 0.103 0.000 1.152 43 N HN 0.724 nan 8.380 nan 0.000 0.485 44 I N -1.442 119.099 120.570 -0.049 0.000 3.023 44 I HA 0.407 4.577 4.170 0.000 0.000 0.312 44 I C 1.420 177.511 176.117 -0.044 0.000 1.056 44 I CA -0.775 60.479 61.300 -0.076 0.000 1.033 44 I CB 1.806 39.732 38.000 -0.123 0.000 1.233 44 I HN 0.377 nan 8.210 nan 0.000 0.462 45 S N 0.130 115.802 115.700 -0.048 0.000 2.425 45 S HA 0.046 4.516 4.470 0.000 0.000 0.225 45 S C 0.443 175.027 174.600 -0.028 0.000 1.024 45 S CA 0.136 58.317 58.200 -0.032 0.000 0.951 45 S CB -0.439 62.741 63.200 -0.032 0.000 0.796 45 S HN 0.724 nan 8.310 nan 0.000 0.498 46 D N 2.373 122.750 120.400 -0.039 0.000 2.350 46 D HA 0.204 4.844 4.640 0.000 0.000 0.249 46 D C -0.318 175.965 176.300 -0.029 0.000 1.119 46 D CA 0.166 54.147 54.000 -0.032 0.000 0.886 46 D CB 0.938 41.714 40.800 -0.041 0.000 1.195 46 D HN 0.520 nan 8.370 nan 0.000 0.437 47 E N 2.129 122.321 120.200 -0.014 0.000 2.200 47 E HA 0.239 4.589 4.350 0.000 0.000 0.283 47 E C -0.377 176.214 176.600 -0.014 0.000 1.015 47 E CA -0.614 55.780 56.400 -0.009 0.000 0.819 47 E CB 0.810 30.513 29.700 0.006 0.000 1.081 47 E HN 0.360 nan 8.360 nan 0.000 0.397 48 I N 4.910 125.457 120.570 -0.039 0.000 2.322 48 I HA 0.020 4.190 4.170 0.000 0.000 0.292 48 I C 0.262 176.359 176.117 -0.034 0.000 1.060 48 I CA -0.195 61.055 61.300 -0.084 0.000 1.309 48 I CB 0.610 38.523 38.000 -0.146 0.000 1.415 48 I HN 0.561 nan 8.210 nan 0.000 0.492 49 D N 5.976 126.402 120.400 0.044 0.000 2.342 49 D HA 0.098 4.738 4.640 0.000 0.000 0.221 49 D C -0.266 176.191 176.300 0.263 0.000 1.101 49 D CA -0.065 54.017 54.000 0.136 0.000 0.837 49 D CB -0.004 40.888 40.800 0.153 0.000 0.938 49 D HN 0.295 nan 8.370 nan 0.000 0.508 50 F N -1.709 118.242 119.950 0.002 0.000 2.688 50 F HA 0.496 5.023 4.527 0.000 0.000 0.308 50 F C -1.889 173.905 175.800 -0.011 0.000 1.117 50 F CA -1.624 56.377 58.000 0.002 0.000 0.976 50 F CB 0.743 39.752 39.000 0.015 0.000 1.291 50 F HN -0.383 nan 8.300 nan 0.000 0.439 51 D N 2.588 123.029 120.400 0.068 0.000 2.277 51 D HA 0.547 5.187 4.640 0.000 0.000 0.249 51 D C -0.840 175.460 176.300 0.001 0.000 1.134 51 D CA -0.246 53.716 54.000 -0.063 0.000 0.863 51 D CB 2.017 42.804 40.800 -0.021 0.000 1.143 51 D HN 0.702 nan 8.370 nan 0.000 0.458 52 V N 0.645 120.477 119.914 -0.137 0.000 3.120 52 V HA 0.765 4.885 4.120 0.000 0.000 0.303 52 V C -1.612 174.421 176.094 -0.101 0.000 1.238 52 V CA -0.765 61.513 62.300 -0.036 0.000 1.008 52 V CB 2.038 33.888 31.823 0.045 0.000 1.064 52 V HN 0.672 nan 8.190 nan 0.000 0.434 53 A N 5.914 128.718 122.820 -0.025 0.000 2.330 53 A HA 0.891 5.211 4.320 0.000 0.000 0.327 53 A C -1.156 176.450 177.584 0.038 0.000 1.155 53 A CA -0.626 51.401 52.037 -0.016 0.000 0.803 53 A CB 1.086 20.111 19.000 0.041 0.000 1.208 53 A HN 0.882 nan 8.150 nan 0.000 0.477 54 L N 2.124 123.355 121.223 0.013 0.000 2.307 54 L HA 0.308 4.648 4.340 0.000 0.000 0.284 54 L C 0.497 177.472 176.870 0.175 0.000 1.023 54 L CA -0.454 54.425 54.840 0.064 0.000 0.810 54 L CB 1.576 43.559 42.059 -0.127 0.000 1.231 54 L HN 1.010 nan 8.230 nan 0.000 0.423 55 Y N 1.236 121.630 120.300 0.156 0.000 2.397 55 Y HA 0.037 4.587 4.550 0.000 0.000 0.292 55 Y C 0.763 176.756 175.900 0.156 0.000 1.115 55 Y CA 0.796 58.981 58.100 0.142 0.000 1.208 55 Y CB 0.521 39.060 38.460 0.133 0.000 1.046 55 Y HN 0.534 nan 8.280 nan 0.000 0.552 56 D N 0.549 121.088 120.400 0.230 0.000 2.412 56 D HA 0.092 4.732 4.640 0.000 0.000 0.276 56 D C 0.828 177.235 176.300 0.179 0.000 1.196 56 D CA -0.151 53.952 54.000 0.170 0.000 0.905 56 D CB 0.458 41.482 40.800 0.373 0.000 1.081 56 D HN 0.286 nan 8.370 nan 0.000 0.502 57 L N 3.959 125.212 121.223 0.051 0.000 2.042 57 L HA -0.080 4.260 4.340 0.000 0.000 0.210 57 L C 1.555 178.451 176.870 0.044 0.000 1.076 57 L CA 1.951 56.797 54.840 0.010 0.000 0.749 57 L CB -0.835 41.216 42.059 -0.014 0.000 0.893 57 L HN 0.298 nan 8.230 nan 0.000 0.432 58 N N -1.174 117.553 118.700 0.045 0.000 2.084 58 N HA -0.180 4.560 4.740 0.000 0.000 0.190 58 N C 1.860 177.392 175.510 0.037 0.000 1.030 58 N CA 1.652 54.724 53.050 0.037 0.000 0.849 58 N CB -0.146 38.362 38.487 0.035 0.000 1.012 58 N HN 0.392 nan 8.380 nan 0.000 0.423 59 S N -0.389 115.372 115.700 0.102 0.000 2.382 59 S HA -0.127 4.343 4.470 0.000 0.000 0.228 59 S C 1.620 176.137 174.600 -0.138 0.000 1.027 59 S CA 0.942 59.227 58.200 0.142 0.000 0.991 59 S CB -0.549 62.897 63.200 0.411 0.000 0.823 59 S HN 0.464 nan 8.310 nan 0.000 0.469 60 F N 2.593 122.182 119.950 -0.601 0.000 2.069 60 F HA -0.131 4.396 4.527 0.000 0.000 0.298 60 F C 1.817 177.249 175.800 -0.614 0.000 1.113 60 F CA 1.415 58.664 58.000 -1.253 0.000 1.214 60 F CB -0.468 37.884 39.000 -1.080 0.000 0.978 60 F HN 0.078 nan 8.300 nan 0.000 0.474 61 L N -0.355 120.745 121.223 -0.206 0.000 2.079 61 L HA -0.256 4.084 4.340 0.000 0.000 0.210 61 L C 2.477 179.205 176.870 -0.237 0.000 1.081 61 L CA 1.482 56.207 54.840 -0.191 0.000 0.752 61 L CB -1.023 41.015 42.059 -0.036 0.000 0.896 61 L HN 0.152 nan 8.230 nan 0.000 0.433 62 S N -0.277 115.313 115.700 -0.183 0.000 2.402 62 S HA -0.057 4.413 4.470 0.000 0.000 0.229 62 S C 1.935 176.442 174.600 -0.155 0.000 1.021 62 S CA 0.686 58.813 58.200 -0.122 0.000 0.974 62 S CB -0.071 63.102 63.200 -0.046 0.000 0.800 62 S HN 0.226 nan 8.310 nan 0.000 0.484 63 I N 1.798 122.221 120.570 -0.246 0.000 2.493 63 I HA -0.040 4.130 4.170 0.000 0.000 0.254 63 I C 1.833 177.785 176.117 -0.275 0.000 1.160 63 I CA 0.982 62.156 61.300 -0.210 0.000 1.445 63 I CB -0.987 36.891 38.000 -0.203 0.000 1.086 63 I HN 0.305 nan 8.210 nan 0.000 0.433 64 L N 0.376 121.361 121.223 -0.396 0.000 2.141 64 L HA -0.190 4.150 4.340 0.000 0.000 0.209 64 L C 2.597 179.355 176.870 -0.187 0.000 1.094 64 L CA 1.499 56.142 54.840 -0.329 0.000 0.763 64 L CB -0.606 41.241 42.059 -0.354 0.000 0.908 64 L HN 0.312 nan 8.230 nan 0.000 0.437 65 S N -0.102 115.506 115.700 -0.153 0.000 2.447 65 S HA -0.094 4.376 4.470 0.000 0.000 0.233 65 S C 1.713 176.265 174.600 -0.080 0.000 1.006 65 S CA 0.673 58.814 58.200 -0.099 0.000 0.957 65 S CB -0.437 62.715 63.200 -0.080 0.000 0.773 65 S HN 0.439 nan 8.310 nan 0.000 0.507 66 L N 1.812 122.983 121.223 -0.086 0.000 2.591 66 L HA 0.290 4.630 4.340 0.000 0.000 0.228 66 L C 0.554 177.386 176.870 -0.064 0.000 1.133 66 L CA -0.255 54.548 54.840 -0.062 0.000 0.880 66 L CB -0.105 41.926 42.059 -0.047 0.000 1.033 66 L HN 0.388 nan 8.230 nan 0.000 0.450 67 V N -5.946 113.919 119.914 -0.081 0.000 3.126 67 V HA 0.518 4.638 4.120 0.000 0.000 0.314 67 V C 0.405 176.459 176.094 -0.067 0.000 1.138 67 V CA -1.081 61.174 62.300 -0.075 0.000 1.034 67 V CB 1.565 33.333 31.823 -0.091 0.000 1.075 67 V HN -0.042 nan 8.190 nan 0.000 0.442 68 S N -0.029 115.637 115.700 -0.057 0.000 2.540 68 S HA -0.049 4.421 4.470 0.000 0.000 0.272 68 S C 0.770 175.340 174.600 -0.050 0.000 1.357 68 S CA 0.918 59.090 58.200 -0.047 0.000 1.011 68 S CB 0.123 63.298 63.200 -0.041 0.000 0.852 68 S HN 0.957 nan 8.310 nan 0.000 0.535 69 D N 0.294 120.670 120.400 -0.041 0.000 2.249 69 D HA 0.017 4.657 4.640 0.000 0.000 0.205 69 D C 1.148 177.428 176.300 -0.034 0.000 0.962 69 D CA 0.965 54.941 54.000 -0.040 0.000 0.860 69 D CB -0.082 40.698 40.800 -0.034 0.000 0.955 69 D HN 0.750 nan 8.370 nan 0.000 0.505 70 D N -0.011 120.372 120.400 -0.029 0.000 2.340 70 D HA 0.116 4.756 4.640 0.000 0.000 0.217 70 D C 0.511 176.799 176.300 -0.020 0.000 1.081 70 D CA -0.185 53.803 54.000 -0.021 0.000 0.842 70 D CB -0.110 40.680 40.800 -0.017 0.000 0.934 70 D HN -0.069 nan 8.370 nan 0.000 0.511 71 A N 1.066 123.868 122.820 -0.030 0.000 2.603 71 A HA -0.022 4.298 4.320 0.000 0.000 0.235 71 A C 0.266 177.842 177.584 -0.012 0.000 1.035 71 A CA 0.305 52.322 52.037 -0.033 0.000 0.755 71 A CB -0.024 18.943 19.000 -0.054 0.000 0.954 71 A HN 0.153 nan 8.150 nan 0.000 0.511 72 E N 1.551 121.748 120.200 -0.006 0.000 2.200 72 E HA 0.530 4.880 4.350 0.000 0.000 0.283 72 E C -0.714 175.912 176.600 0.044 0.000 1.015 72 E CA -0.101 56.311 56.400 0.021 0.000 0.819 72 E CB 0.523 30.230 29.700 0.012 0.000 1.081 72 E HN 0.472 nan 8.360 nan 0.000 0.397 73 I N 3.726 124.358 120.570 0.104 0.000 2.377 73 I HA 0.416 4.586 4.170 0.000 0.000 0.293 73 I C -0.237 176.007 176.117 0.211 0.000 0.987 73 I CA -0.398 61.014 61.300 0.187 0.000 1.185 73 I CB 1.336 39.502 38.000 0.278 0.000 1.341 73 I HN 0.584 nan 8.210 nan 0.000 0.455 74 S N 4.978 120.731 115.700 0.088 0.000 2.615 74 S HA 0.580 5.050 4.470 0.000 0.000 0.269 74 S C -0.777 173.547 174.600 -0.460 0.000 1.161 74 S CA -1.047 56.995 58.200 -0.265 0.000 0.817 74 S CB 1.675 64.787 63.200 -0.145 0.000 1.131 74 S HN 0.528 nan 8.310 nan 0.000 0.467 75 M N 2.733 121.834 119.600 -0.832 0.000 2.188 75 M HA 0.345 4.825 4.480 0.000 0.000 0.354 75 M C -0.176 176.074 176.300 -0.082 0.000 1.342 75 M CA 0.303 55.328 55.300 -0.460 0.000 1.117 75 M CB 0.142 32.437 32.600 -0.508 0.000 1.670 75 M HN 0.860 nan 8.290 nan 0.000 0.466 76 H N 2.514 121.554 119.070 -0.050 0.000 2.495 76 H HA 0.203 4.759 4.556 0.000 0.000 0.350 76 H C 0.633 175.953 175.328 -0.014 0.000 1.202 76 H CA 0.241 56.297 56.048 0.015 0.000 1.322 76 H CB 1.294 31.120 29.762 0.105 0.000 1.544 76 H HN 0.942 nan 8.280 nan 0.000 0.565 77 T N -0.411 113.877 114.554 -0.444 0.000 2.869 77 T HA -0.235 4.115 4.350 0.000 0.000 0.270 77 T C 1.059 175.531 174.700 -0.380 0.000 1.082 77 T CA 1.542 63.407 62.100 -0.391 0.000 1.123 77 T CB -0.238 68.418 68.868 -0.353 0.000 0.856 77 T HN 0.709 nan 8.240 nan 0.000 0.499 78 D N 0.398 120.492 120.400 -0.510 0.000 2.350 78 D HA 0.266 4.906 4.640 0.000 0.000 0.213 78 D C 1.671 177.905 176.300 -0.110 0.000 1.031 78 D CA 0.616 54.463 54.000 -0.255 0.000 0.861 78 D CB -0.495 40.167 40.800 -0.231 0.000 0.926 78 D HN 0.613 nan 8.370 nan 0.000 0.520 79 G N -0.137 108.622 108.800 -0.068 0.000 2.218 79 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 79 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 79 G C 0.187 175.131 174.900 0.072 0.000 0.994 79 G CA -0.056 45.046 45.100 0.004 0.000 0.637 79 G HN 0.486 nan 8.290 nan 0.000 0.505 80 N N -0.444 118.321 118.700 0.107 0.000 2.431 80 N HA 0.648 5.388 4.740 0.000 0.000 0.289 80 N C 0.051 175.718 175.510 0.261 0.000 1.277 80 N CA -0.610 52.552 53.050 0.187 0.000 0.972 80 N CB 0.810 39.404 38.487 0.178 0.000 1.143 80 N HN 0.178 nan 8.380 nan 0.000 0.578 81 I N 0.721 121.498 120.570 0.346 0.000 2.365 81 I HA 0.167 4.337 4.170 0.000 0.000 0.291 81 I C 0.121 176.462 176.117 0.373 0.000 1.004 81 I CA -0.273 61.255 61.300 0.380 0.000 1.311 81 I CB 1.097 39.402 38.000 0.507 0.000 1.401 81 I HN 0.337 nan 8.210 nan 0.000 0.491 82 K N 7.732 128.279 120.400 0.245 0.000 2.339 82 K HA 0.524 4.844 4.320 0.000 0.000 0.264 82 K C -1.071 175.547 176.600 0.031 0.000 0.986 82 K CA -0.502 55.848 56.287 0.105 0.000 0.866 82 K CB 0.940 33.470 32.500 0.050 0.000 1.103 82 K HN 0.583 nan 8.250 nan 0.000 0.441 83 I N 4.312 124.852 120.570 -0.049 0.000 2.310 83 I HA 0.212 4.382 4.170 0.000 0.000 0.287 83 I C 0.105 176.150 176.117 -0.120 0.000 1.073 83 I CA -0.679 60.591 61.300 -0.049 0.000 1.216 83 I CB 1.374 39.336 38.000 -0.064 0.000 1.415 83 I HN 0.614 nan 8.210 nan 0.000 0.480 84 A N 4.928 127.695 122.820 -0.087 0.000 2.395 84 A HA 0.193 4.513 4.320 0.000 0.000 0.286 84 A C -0.062 177.477 177.584 -0.075 0.000 1.193 84 A CA -0.129 51.852 52.037 -0.094 0.000 0.852 84 A CB 0.129 19.093 19.000 -0.061 0.000 1.118 84 A HN 0.648 nan 8.150 nan 0.000 0.524 85 D N 1.656 122.004 120.400 -0.086 0.000 2.539 85 D HA 0.342 4.982 4.640 0.000 0.000 0.280 85 D C 1.408 177.677 176.300 -0.052 0.000 1.208 85 D CA 0.121 54.081 54.000 -0.067 0.000 1.088 85 D CB 1.052 41.809 40.800 -0.073 0.000 1.149 85 D HN 0.342 nan 8.370 nan 0.000 0.596 86 T N 0.032 114.561 114.554 -0.043 0.000 2.732 86 T HA -0.006 4.344 4.350 0.000 0.000 0.261 86 T C 1.508 176.189 174.700 -0.031 0.000 1.040 86 T CA 1.093 63.174 62.100 -0.033 0.000 1.145 86 T CB 0.038 68.890 68.868 -0.027 0.000 0.866 86 T HN 0.295 nan 8.240 nan 0.000 0.427 87 R N 0.828 121.308 120.500 -0.033 0.000 2.476 87 R HA 0.313 4.653 4.340 0.000 0.000 0.276 87 R C 0.140 176.419 176.300 -0.035 0.000 0.941 87 R CA -0.078 56.005 56.100 -0.028 0.000 1.088 87 R CB 0.701 30.988 30.300 -0.021 0.000 1.216 87 R HN 0.354 nan 8.270 nan 0.000 0.533 88 S N -1.025 114.645 115.700 -0.051 0.000 2.732 88 S HA 0.601 5.071 4.470 0.000 0.000 0.293 88 S C -0.499 174.033 174.600 -0.114 0.000 1.159 88 S CA -0.750 57.409 58.200 -0.068 0.000 0.847 88 S CB 2.513 65.678 63.200 -0.059 0.000 1.169 88 S HN -0.125 nan 8.310 nan 0.000 0.501 89 T N 0.829 115.282 114.554 -0.169 0.000 2.921 89 T HA 0.648 4.998 4.350 0.000 0.000 0.297 89 T C -1.203 173.242 174.700 -0.424 0.000 1.013 89 T CA -0.501 61.401 62.100 -0.331 0.000 0.990 89 T CB 1.546 70.147 68.868 -0.446 0.000 1.023 89 T HN 0.581 nan 8.240 nan 0.000 0.447 90 V N 3.358 123.014 119.914 -0.429 0.000 2.628 90 V HA 0.593 4.713 4.120 0.000 0.000 0.306 90 V C -1.355 174.525 176.094 -0.357 0.000 1.045 90 V CA -0.847 61.289 62.300 -0.274 0.000 0.905 90 V CB 1.478 33.249 31.823 -0.087 0.000 0.997 90 V HN 0.815 nan 8.190 nan 0.000 0.436 91 Y N 2.228 122.583 120.300 0.091 0.000 2.429 91 Y HA 0.597 5.147 4.550 0.000 0.000 0.342 91 Y C -0.348 175.696 175.900 0.240 0.000 1.004 91 Y CA -0.786 57.388 58.100 0.124 0.000 1.075 91 Y CB 1.930 40.419 38.460 0.048 0.000 1.214 91 Y HN 0.633 nan 8.280 nan 0.000 0.455 92 W N 5.680 127.152 121.300 0.286 0.000 3.022 92 W HA 0.385 5.045 4.660 0.000 0.000 0.335 92 W C -3.028 173.632 176.519 0.235 0.000 1.133 92 W CA -2.327 55.176 57.345 0.263 0.000 1.219 92 W CB 2.677 32.362 29.460 0.374 0.000 1.409 92 W HN 0.331 nan 8.180 nan 0.000 0.507 93 P HA 0.178 nan 4.420 nan 0.000 0.271 93 P C -0.736 176.704 177.300 0.234 0.000 1.216 93 P CA 0.134 63.249 63.100 0.026 0.000 0.771 93 P CB 1.082 32.691 31.700 -0.151 0.000 0.864 94 A N 3.527 126.462 122.820 0.191 0.000 2.269 94 A HA 0.581 4.901 4.320 0.000 0.000 0.302 94 A C 0.617 178.286 177.584 0.141 0.000 1.266 94 A CA -0.578 51.576 52.037 0.195 0.000 0.894 94 A CB 0.062 19.168 19.000 0.177 0.000 1.147 94 A HN 0.650 nan 8.150 nan 0.000 0.537 95 A N 2.255 125.171 122.820 0.160 0.000 2.366 95 A HA 0.446 4.766 4.320 0.000 0.000 0.249 95 A C 0.145 177.797 177.584 0.113 0.000 1.084 95 A CA -0.170 51.953 52.037 0.142 0.000 0.794 95 A CB 0.149 19.283 19.000 0.223 0.000 1.034 95 A HN 0.788 nan 8.150 nan 0.000 0.491 96 D N 0.531 120.987 120.400 0.094 0.000 2.380 96 D HA 0.189 4.829 4.640 0.000 0.000 0.230 96 D C 0.974 177.358 176.300 0.140 0.000 1.154 96 D CA -0.186 53.868 54.000 0.090 0.000 0.859 96 D CB 0.577 41.408 40.800 0.052 0.000 1.045 96 D HN 0.497 nan 8.370 nan 0.000 0.495 97 K N 1.326 121.830 120.400 0.173 0.000 2.229 97 K HA -0.297 4.023 4.320 0.000 0.000 0.211 97 K C 1.749 178.514 176.600 0.276 0.000 1.044 97 K CA 2.104 58.576 56.287 0.308 0.000 0.935 97 K CB -0.203 32.496 32.500 0.332 0.000 0.732 97 K HN 0.526 nan 8.250 nan 0.000 0.478 98 S N -0.063 115.730 115.700 0.156 0.000 2.507 98 S HA -0.092 4.378 4.470 0.000 0.000 0.235 98 S C 1.682 176.332 174.600 0.084 0.000 0.988 98 S CA 1.378 59.631 58.200 0.088 0.000 0.944 98 S CB -0.422 62.812 63.200 0.058 0.000 0.762 98 S HN 0.423 nan 8.310 nan 0.000 0.526 99 T N 0.239 114.870 114.554 0.129 0.000 3.122 99 T HA 0.502 4.853 4.350 0.000 0.000 0.250 99 T C 0.514 175.381 174.700 0.280 0.000 1.067 99 T CA -0.308 61.891 62.100 0.165 0.000 0.966 99 T CB -0.862 68.062 68.868 0.093 0.000 1.002 99 T HN 0.731 nan 8.240 nan 0.000 0.542 100 I N -2.921 117.779 120.570 0.217 0.000 3.174 100 I HA 0.860 5.030 4.170 0.000 0.000 0.313 100 I C -1.533 174.617 176.117 0.056 0.000 1.155 100 I CA -1.896 59.517 61.300 0.188 0.000 0.977 100 I CB 2.261 40.416 38.000 0.257 0.000 1.248 100 I HN -0.302 nan 8.210 nan 0.000 0.453 101 V N 3.025 122.952 119.914 0.022 0.000 2.555 101 V HA 0.688 4.808 4.120 0.000 0.000 0.302 101 V C -0.747 175.341 176.094 -0.010 0.000 1.038 101 V CA -0.286 61.936 62.300 -0.130 0.000 0.887 101 V CB 1.365 33.147 31.823 -0.068 0.000 0.991 101 V HN 0.714 nan 8.190 nan 0.000 0.434 102 F N 3.384 123.354 119.950 0.033 0.000 2.693 102 F HA 0.871 5.398 4.527 0.000 0.000 0.309 102 F C -3.252 172.581 175.800 0.056 0.000 1.129 102 F CA -3.009 55.013 58.000 0.037 0.000 0.948 102 F CB 0.785 39.805 39.000 0.033 0.000 1.315 102 F HN 0.247 nan 8.300 nan 0.000 0.447 103 P HA 0.412 nan 4.420 nan 0.000 0.279 103 P C -0.444 177.062 177.300 0.344 0.000 1.239 103 P CA -0.495 62.780 63.100 0.292 0.000 0.789 103 P CB 0.917 32.809 31.700 0.320 0.000 0.933 104 N N 2.052 120.892 118.700 0.232 0.000 2.368 104 N HA -0.016 4.724 4.740 0.000 0.000 0.176 104 N C 0.084 175.681 175.510 0.144 0.000 1.021 104 N CA 0.320 53.495 53.050 0.209 0.000 0.888 104 N CB 0.035 38.606 38.487 0.141 0.000 0.995 104 N HN 0.463 nan 8.380 nan 0.000 0.437 105 K N 0.560 121.029 120.400 0.116 0.000 2.532 105 K HA 0.468 4.788 4.320 0.000 0.000 0.265 105 K C -3.110 173.535 176.600 0.074 0.000 0.948 105 K CA -1.824 54.511 56.287 0.080 0.000 0.842 105 K CB 1.951 34.465 32.500 0.024 0.000 1.392 105 K HN -0.275 nan 8.250 nan 0.000 0.436 106 P HA 0.154 nan 4.420 nan 0.000 0.274 106 P C -0.402 176.776 177.300 -0.204 0.000 1.260 106 P CA -0.456 62.688 63.100 0.074 0.000 0.793 106 P CB 0.458 32.280 31.700 0.204 0.000 1.048 107 I N 1.115 121.393 120.570 -0.486 0.000 2.353 107 I HA 0.156 4.326 4.170 0.000 0.000 0.293 107 I C 0.779 176.802 176.117 -0.155 0.000 0.992 107 I CA -0.348 60.701 61.300 -0.419 0.000 1.268 107 I CB 0.777 38.385 38.000 -0.653 0.000 1.387 107 I HN 0.281 nan 8.210 nan 0.000 0.478 108 Q N 5.558 125.279 119.800 -0.131 0.000 2.509 108 Q HA 0.271 4.611 4.340 0.000 0.000 0.230 108 Q C -0.631 175.299 176.000 -0.117 0.000 1.089 108 Q CA -0.609 55.138 55.803 -0.094 0.000 0.901 108 Q CB 0.909 29.575 28.738 -0.121 0.000 1.208 108 Q HN 0.387 nan 8.270 nan 0.000 0.529 109 F N 5.394 125.238 119.950 -0.177 0.000 2.518 109 F HA 0.150 4.677 4.527 0.000 0.000 0.359 109 F C -1.387 174.222 175.800 -0.319 0.000 1.118 109 F CA -1.116 56.741 58.000 -0.238 0.000 1.287 109 F CB 0.505 39.414 39.000 -0.152 0.000 1.132 109 F HN 0.362 nan 8.300 nan 0.000 0.587 110 P HA 0.196 nan 4.420 nan 0.000 0.276 110 P C -0.990 175.995 177.300 -0.525 0.000 1.261 110 P CA -0.439 62.138 63.100 -0.873 0.000 0.800 110 P CB 1.042 31.809 31.700 -1.555 0.000 1.066 111 V N -1.615 118.114 119.914 -0.309 0.000 2.540 111 V HA 0.369 4.489 4.120 0.000 0.000 0.297 111 V C 0.499 176.558 176.094 -0.059 0.000 1.024 111 V CA -0.803 61.435 62.300 -0.103 0.000 1.105 111 V CB -0.911 30.883 31.823 -0.048 0.000 0.938 111 V HN 0.744 nan 8.190 nan 0.000 0.482 112 A N 4.489 127.344 122.820 0.059 0.000 2.531 112 A HA 0.371 4.691 4.320 0.000 0.000 0.236 112 A C 1.415 179.020 177.584 0.035 0.000 1.062 112 A CA 0.526 52.623 52.037 0.100 0.000 0.760 112 A CB 0.045 19.093 19.000 0.080 0.000 0.995 112 A HN 1.225 nan 8.150 nan 0.000 0.501 113 S N -0.037 115.604 115.700 -0.098 0.000 2.395 113 S HA 0.122 4.593 4.470 0.000 0.000 0.225 113 S C 0.521 175.019 174.600 -0.169 0.000 1.027 113 S CA 1.136 59.103 58.200 -0.388 0.000 0.965 113 S CB -0.195 62.178 63.200 -1.377 0.000 0.812 113 S HN 0.769 nan 8.310 nan 0.000 0.482 114 V N 0.944 120.757 119.914 -0.169 0.000 2.888 114 V HA 0.578 4.698 4.120 0.000 0.000 0.309 114 V C -0.921 175.161 176.094 -0.020 0.000 1.114 114 V CA -0.850 61.449 62.300 -0.002 0.000 0.940 114 V CB 1.911 33.628 31.823 -0.176 0.000 1.021 114 V HN 0.154 nan 8.190 nan 0.000 0.426 115 I N 2.424 123.035 120.570 0.068 0.000 2.498 115 I HA 0.741 4.911 4.170 0.000 0.000 0.290 115 I C -0.068 176.087 176.117 0.064 0.000 1.032 115 I CA -0.033 61.285 61.300 0.031 0.000 1.073 115 I CB 2.375 40.401 38.000 0.044 0.000 1.251 115 I HN 0.885 nan 8.210 nan 0.000 0.426 116 T N 4.397 118.963 114.554 0.020 0.000 2.618 116 T HA 0.614 4.964 4.350 0.000 0.000 0.293 116 T C -1.949 172.764 174.700 0.023 0.000 1.093 116 T CA -0.446 61.682 62.100 0.048 0.000 1.061 116 T CB 1.860 70.767 68.868 0.064 0.000 1.498 116 T HN 0.790 nan 8.240 nan 0.000 0.494 117 E N 0.147 120.376 120.200 0.048 0.000 2.430 117 E HA 0.696 5.046 4.350 0.000 0.000 0.279 117 E C -1.606 175.048 176.600 0.090 0.000 1.003 117 E CA -1.016 55.421 56.400 0.062 0.000 0.801 117 E CB 2.012 31.751 29.700 0.065 0.000 1.313 117 E HN 0.617 nan 8.360 nan 0.000 0.459 118 I N 1.046 121.694 120.570 0.131 0.000 2.512 118 I HA 0.371 4.541 4.170 0.000 0.000 0.287 118 I C -1.267 174.948 176.117 0.163 0.000 1.069 118 I CA -0.819 60.568 61.300 0.145 0.000 1.056 118 I CB 1.488 39.589 38.000 0.169 0.000 1.229 118 I HN 0.514 nan 8.210 nan 0.000 0.429 119 K N 5.151 125.625 120.400 0.124 0.000 2.237 119 K HA 0.403 4.723 4.320 0.000 0.000 0.270 119 K C 1.156 177.829 176.600 0.122 0.000 1.015 119 K CA 0.409 56.765 56.287 0.114 0.000 0.949 119 K CB 1.375 33.923 32.500 0.081 0.000 0.976 119 K HN 0.746 nan 8.250 nan 0.000 0.472 120 A N 2.614 125.509 122.820 0.124 0.000 1.909 120 A HA -0.336 3.984 4.320 0.000 0.000 0.221 120 A C 2.102 179.735 177.584 0.080 0.000 1.223 120 A CA 2.430 54.537 52.037 0.116 0.000 0.658 120 A CB -0.648 18.405 19.000 0.089 0.000 0.831 120 A HN 0.985 nan 8.150 nan 0.000 0.462 121 E N -0.755 119.484 120.200 0.065 0.000 2.077 121 E HA -0.236 4.114 4.350 0.000 0.000 0.193 121 E C 1.418 178.052 176.600 0.056 0.000 0.989 121 E CA 1.387 57.818 56.400 0.051 0.000 0.800 121 E CB -0.145 29.583 29.700 0.046 0.000 0.746 121 E HN 0.639 nan 8.360 nan 0.000 0.452 122 D N 0.587 121.031 120.400 0.073 0.000 2.117 122 D HA -0.160 4.480 4.640 0.000 0.000 0.198 122 D C 2.094 178.444 176.300 0.083 0.000 0.982 122 D CA 0.623 54.677 54.000 0.091 0.000 0.828 122 D CB -0.347 40.514 40.800 0.101 0.000 0.967 122 D HN 0.205 nan 8.370 nan 0.000 0.464 123 L N 1.132 122.396 121.223 0.068 0.000 2.012 123 L HA -0.216 4.125 4.340 0.000 0.000 0.210 123 L C 2.347 179.207 176.870 -0.016 0.000 1.073 123 L CA 1.835 56.690 54.840 0.024 0.000 0.748 123 L CB -0.709 41.360 42.059 0.017 0.000 0.891 123 L HN -0.018 nan 8.230 nan 0.000 0.431 124 Q N -0.978 118.821 119.800 -0.001 0.000 2.050 124 Q HA -0.299 4.041 4.340 0.000 0.000 0.202 124 Q C 2.371 178.345 176.000 -0.043 0.000 0.980 124 Q CA 2.139 57.929 55.803 -0.023 0.000 0.840 124 Q CB -0.331 28.406 28.738 -0.002 0.000 0.898 124 Q HN 0.738 nan 8.270 nan 0.000 0.424 125 Q N -0.056 119.732 119.800 -0.021 0.000 2.096 125 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 125 Q C 2.193 178.097 176.000 -0.159 0.000 0.982 125 Q CA 1.443 57.214 55.803 -0.054 0.000 0.850 125 Q CB -0.157 28.589 28.738 0.014 0.000 0.901 125 Q HN 0.439 nan 8.270 nan 0.000 0.422 126 L N 0.503 121.662 121.223 -0.107 0.000 1.990 126 L HA -0.221 4.119 4.340 0.000 0.000 0.213 126 L C 1.979 178.715 176.870 -0.224 0.000 1.072 126 L CA 1.683 56.410 54.840 -0.188 0.000 0.755 126 L CB -0.772 41.302 42.059 0.025 0.000 0.889 126 L HN 0.258 nan 8.230 nan 0.000 0.432 127 L N -0.514 120.620 121.223 -0.148 0.000 1.994 127 L HA -0.136 4.204 4.340 0.000 0.000 0.208 127 L C 2.742 179.529 176.870 -0.139 0.000 1.071 127 L CA 1.507 56.264 54.840 -0.138 0.000 0.745 127 L CB -1.200 40.785 42.059 -0.122 0.000 0.892 127 L HN 0.214 nan 8.230 nan 0.000 0.431 128 R N -0.265 120.160 120.500 -0.126 0.000 2.115 128 R HA -0.169 4.171 4.340 0.000 0.000 0.239 128 R C 2.216 178.432 176.300 -0.141 0.000 1.133 128 R CA 1.600 57.634 56.100 -0.111 0.000 0.935 128 R CB -1.504 28.741 30.300 -0.092 0.000 0.853 128 R HN 0.228 nan 8.270 nan 0.000 0.433 129 V N 1.326 121.113 119.914 -0.212 0.000 2.217 129 V HA -0.316 3.804 4.120 0.000 0.000 0.248 129 V C 2.424 178.393 176.094 -0.210 0.000 1.050 129 V CA 2.395 64.540 62.300 -0.258 0.000 1.007 129 V CB -0.849 30.669 31.823 -0.508 0.000 0.639 129 V HN 0.379 nan 8.190 nan 0.000 0.452 130 S N -0.647 114.906 115.700 -0.245 0.000 2.461 130 S HA -0.395 4.075 4.470 0.000 0.000 0.266 130 S C 1.936 176.479 174.600 -0.094 0.000 1.138 130 S CA 2.495 60.606 58.200 -0.148 0.000 1.146 130 S CB -0.534 62.590 63.200 -0.126 0.000 1.042 130 S HN 0.547 nan 8.310 nan 0.000 0.448 131 R N 0.203 120.648 120.500 -0.092 0.000 2.092 131 R HA -0.025 4.316 4.340 0.000 0.000 0.231 131 R C 2.748 179.015 176.300 -0.055 0.000 1.119 131 R CA 1.162 57.224 56.100 -0.064 0.000 0.970 131 R CB -0.760 29.503 30.300 -0.062 0.000 0.864 131 R HN 0.504 nan 8.270 nan 0.000 0.440 132 G N 1.339 110.099 108.800 -0.066 0.000 2.414 132 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 132 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 132 G C 1.310 176.185 174.900 -0.042 0.000 1.188 132 G CA 0.357 45.425 45.100 -0.052 0.000 0.783 132 G HN 0.135 nan 8.290 nan 0.000 0.537 133 L N 0.282 121.474 121.223 -0.051 0.000 2.610 133 L HA 0.118 4.458 4.340 0.000 0.000 0.232 133 L C 0.734 177.594 176.870 -0.016 0.000 1.149 133 L CA 0.119 54.941 54.840 -0.030 0.000 0.872 133 L CB -0.369 41.671 42.059 -0.033 0.000 0.992 133 L HN 0.373 nan 8.230 nan 0.000 0.447 134 Q N 0.273 120.060 119.800 -0.022 0.000 2.460 134 Q HA -0.187 4.153 4.340 0.000 0.000 0.311 134 Q C -0.282 175.720 176.000 0.004 0.000 1.396 134 Q CA 0.465 56.263 55.803 -0.009 0.000 0.838 134 Q CB -1.756 26.982 28.738 0.000 0.000 1.140 134 Q HN 0.489 nan 8.270 nan 0.000 0.415 135 I N 1.807 122.373 120.570 -0.006 0.000 2.291 135 I HA 0.034 4.204 4.170 0.000 0.000 0.292 135 I C 1.191 177.321 176.117 0.022 0.000 1.064 135 I CA -0.119 61.191 61.300 0.017 0.000 1.269 135 I CB 0.579 38.579 38.000 -0.000 0.000 1.418 135 I HN 0.268 nan 8.210 nan 0.000 0.485 136 D N 2.756 123.183 120.400 0.044 0.000 2.354 136 D HA 0.022 4.662 4.640 0.000 0.000 0.209 136 D C 0.291 176.625 176.300 0.057 0.000 1.015 136 D CA 0.292 54.314 54.000 0.037 0.000 0.867 136 D CB 0.451 41.271 40.800 0.033 0.000 0.933 136 D HN 0.286 nan 8.370 nan 0.000 0.520 137 T N 0.228 114.842 114.554 0.100 0.000 2.923 137 T HA 0.582 4.932 4.350 0.000 0.000 0.311 137 T C -0.550 174.272 174.700 0.204 0.000 1.183 137 T CA -0.872 61.309 62.100 0.135 0.000 1.020 137 T CB 2.005 70.955 68.868 0.137 0.000 1.165 137 T HN 0.215 nan 8.240 nan 0.000 0.482 138 I N -0.800 119.889 120.570 0.198 0.000 2.934 138 I HA 1.004 5.174 4.170 0.000 0.000 0.306 138 I C -1.131 175.144 176.117 0.262 0.000 1.110 138 I CA -1.498 59.936 61.300 0.223 0.000 1.019 138 I CB 2.204 40.298 38.000 0.156 0.000 1.227 138 I HN 0.724 nan 8.210 nan 0.000 0.434 139 A N 5.649 128.649 122.820 0.300 0.000 2.385 139 A HA 0.749 5.069 4.320 0.000 0.000 0.290 139 A C -0.841 176.890 177.584 0.245 0.000 1.094 139 A CA -0.476 51.732 52.037 0.284 0.000 0.729 139 A CB 0.841 20.028 19.000 0.312 0.000 1.194 139 A HN 0.695 nan 8.150 nan 0.000 0.442 140 I N 1.965 122.696 120.570 0.270 0.000 2.395 140 I HA 0.559 4.729 4.170 0.000 0.000 0.289 140 I C 0.666 176.986 176.117 0.338 0.000 1.023 140 I CA 0.111 61.576 61.300 0.274 0.000 1.350 140 I CB 1.711 39.882 38.000 0.285 0.000 1.409 140 I HN 0.664 nan 8.210 nan 0.000 0.507 141 T N 4.490 119.199 114.554 0.258 0.000 2.769 141 T HA 0.291 4.641 4.350 0.000 0.000 0.306 141 T C -1.586 173.073 174.700 -0.068 0.000 1.400 141 T CA -0.937 61.230 62.100 0.112 0.000 1.007 141 T CB 1.389 70.237 68.868 -0.034 0.000 1.392 141 T HN 0.730 nan 8.240 nan 0.000 0.500 142 N N 2.192 120.589 118.700 -0.506 0.000 2.419 142 N HA 0.388 5.128 4.740 0.000 0.000 0.277 142 N C -1.030 174.357 175.510 -0.205 0.000 1.006 142 N CA -0.666 52.154 53.050 -0.384 0.000 0.923 142 N CB 1.514 39.559 38.487 -0.737 0.000 1.140 142 N HN 0.740 nan 8.380 nan 0.000 0.488 143 K N 2.441 122.800 120.400 -0.067 0.000 2.637 143 K HA 0.138 4.458 4.320 0.000 0.000 0.248 143 K C -1.289 175.313 176.600 0.004 0.000 0.971 143 K CA -0.370 55.894 56.287 -0.039 0.000 0.858 143 K CB 0.617 33.096 32.500 -0.035 0.000 1.170 143 K HN 0.480 nan 8.250 nan 0.000 0.443 144 D N 3.858 124.263 120.400 0.008 0.000 2.812 144 D HA -0.169 4.471 4.640 0.000 0.000 0.237 144 D C 0.635 176.963 176.300 0.047 0.000 1.162 144 D CA 1.815 55.827 54.000 0.020 0.000 0.740 144 D CB -0.928 39.877 40.800 0.009 0.000 1.000 144 D HN 1.151 nan 8.370 nan 0.000 0.416 145 G N 0.169 109.018 108.800 0.082 0.000 2.180 145 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 145 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 145 G C 0.331 175.322 174.900 0.153 0.000 0.989 145 G CA 1.286 46.454 45.100 0.114 0.000 0.692 145 G HN 0.537 nan 8.290 nan 0.000 0.526 146 K N -0.673 119.810 120.400 0.138 0.000 2.435 146 K HA 0.624 4.944 4.320 0.000 0.000 0.251 146 K C -0.308 176.361 176.600 0.115 0.000 0.954 146 K CA -1.183 55.181 56.287 0.128 0.000 0.820 146 K CB 1.604 34.148 32.500 0.073 0.000 1.292 146 K HN -0.025 nan 8.250 nan 0.000 0.436 147 I N 3.504 124.151 120.570 0.129 0.000 2.325 147 I HA 0.204 4.374 4.170 0.000 0.000 0.291 147 I C 0.070 176.236 176.117 0.081 0.000 1.019 147 I CA -0.328 61.044 61.300 0.119 0.000 1.302 147 I CB 0.950 39.044 38.000 0.155 0.000 1.401 147 I HN 0.388 nan 8.210 nan 0.000 0.485 148 V N 6.450 126.402 119.914 0.063 0.000 3.040 148 V HA 0.665 4.785 4.120 0.000 0.000 0.312 148 V C -0.632 175.489 176.094 0.045 0.000 1.115 148 V CA -0.788 61.528 62.300 0.027 0.000 0.998 148 V CB 2.718 34.532 31.823 -0.016 0.000 1.042 148 V HN 0.468 nan 8.190 nan 0.000 0.433 149 I N 3.285 123.858 120.570 0.005 0.000 2.378 149 I HA 0.520 4.690 4.170 0.000 0.000 0.291 149 I C -0.670 175.413 176.117 -0.058 0.000 0.992 149 I CA -0.509 60.811 61.300 0.034 0.000 1.154 149 I CB 1.747 39.791 38.000 0.073 0.000 1.315 149 I HN 0.659 nan 8.210 nan 0.000 0.448 150 N N 4.749 123.438 118.700 -0.018 0.000 2.407 150 N HA 0.416 5.156 4.740 0.000 0.000 0.277 150 N C -0.305 175.039 175.510 -0.278 0.000 0.995 150 N CA -0.354 52.578 53.050 -0.198 0.000 0.903 150 N CB 2.452 40.845 38.487 -0.158 0.000 1.218 150 N HN 0.769 nan 8.380 nan 0.000 0.487 151 G N 1.566 110.177 108.800 -0.315 0.000 2.322 151 G HA2 0.545 4.505 3.960 0.000 0.000 0.309 151 G HA3 0.545 4.505 3.960 0.000 0.000 0.309 151 G C -1.024 173.641 174.900 -0.392 0.000 1.121 151 G CA -0.067 44.933 45.100 -0.167 0.000 0.886 151 G HN 0.382 nan 8.290 nan 0.000 0.447 152 Y N 0.491 120.834 120.300 0.070 0.000 2.773 152 Y HA 0.529 5.079 4.550 0.000 0.000 0.323 152 Y C 0.299 176.221 175.900 0.037 0.000 1.183 152 Y CA -1.433 56.696 58.100 0.049 0.000 1.144 152 Y CB 1.896 40.380 38.460 0.039 0.000 1.340 152 Y HN 0.433 nan 8.280 nan 0.000 0.531 153 N N 1.079 119.912 118.700 0.221 0.000 2.716 153 N HA 0.103 4.843 4.740 0.000 0.000 0.253 153 N C 0.224 175.795 175.510 0.102 0.000 1.170 153 N CA -0.123 52.998 53.050 0.119 0.000 0.807 153 N CB 0.991 39.525 38.487 0.079 0.000 1.183 153 N HN 0.769 nan 8.380 nan 0.000 0.524 154 K N 1.450 121.902 120.400 0.088 0.000 2.160 154 K HA -0.113 4.207 4.320 0.000 0.000 0.206 154 K C 1.266 177.882 176.600 0.027 0.000 1.047 154 K CA 1.450 57.763 56.287 0.042 0.000 0.930 154 K CB 0.302 32.820 32.500 0.031 0.000 0.720 154 K HN 0.308 nan 8.250 nan 0.000 0.450 155 V N 1.834 121.767 119.914 0.031 0.000 2.255 155 V HA -0.288 3.832 4.120 0.000 0.000 0.247 155 V C 2.113 178.219 176.094 0.020 0.000 1.051 155 V CA 2.378 64.691 62.300 0.021 0.000 1.018 155 V CB -0.657 31.178 31.823 0.021 0.000 0.641 155 V HN 0.532 nan 8.190 nan 0.000 0.445 156 E N 0.620 120.837 120.200 0.028 0.000 2.190 156 E HA -0.053 4.297 4.350 0.000 0.000 0.191 156 E C 0.665 177.281 176.600 0.027 0.000 0.978 156 E CA 0.823 57.239 56.400 0.026 0.000 0.839 156 E CB -0.024 29.695 29.700 0.031 0.000 0.787 156 E HN 0.563 nan 8.360 nan 0.000 0.473 157 D N 1.317 121.739 120.400 0.037 0.000 2.483 157 D HA 0.053 4.693 4.640 0.000 0.000 0.281 157 D C 0.810 177.103 176.300 -0.013 0.000 1.174 157 D CA -0.210 53.807 54.000 0.027 0.000 0.938 157 D CB 0.847 41.694 40.800 0.077 0.000 1.002 157 D HN 0.031 nan 8.370 nan 0.000 0.501 158 S N 0.868 116.556 115.700 -0.020 0.000 2.419 158 S HA -0.085 4.385 4.470 0.000 0.000 0.235 158 S C 1.894 176.448 174.600 -0.075 0.000 1.019 158 S CA 0.943 59.121 58.200 -0.037 0.000 0.982 158 S CB -0.206 62.981 63.200 -0.023 0.000 0.789 158 S HN 0.347 nan 8.310 nan 0.000 0.490 159 G N 0.756 109.504 108.800 -0.086 0.000 3.088 159 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 159 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 159 G C 0.545 175.305 174.900 -0.232 0.000 1.173 159 G CA -0.167 44.862 45.100 -0.118 0.000 0.779 159 G HN 0.615 nan 8.290 nan 0.000 0.540 160 L N 0.750 121.759 121.223 -0.357 0.000 3.742 160 L HA -0.247 4.093 4.340 0.000 0.000 0.431 160 L C 2.030 178.444 176.870 -0.760 0.000 1.220 160 L CA 0.631 54.896 54.840 -0.958 0.000 0.863 160 L CB -2.273 39.192 42.059 -0.990 0.000 1.751 160 L HN 0.471 nan 8.230 nan 0.000 0.922 161 T N -3.805 110.621 114.554 -0.213 0.000 3.015 161 T HA 0.104 4.454 4.350 0.000 0.000 0.250 161 T C 0.988 175.799 174.700 0.184 0.000 1.057 161 T CA 0.018 62.119 62.100 0.001 0.000 1.066 161 T CB 0.268 69.130 68.868 -0.011 0.000 0.959 161 T HN 0.407 nan 8.240 nan 0.000 0.488 162 R N 2.931 123.585 120.500 0.257 0.000 2.332 162 R HA 0.390 4.730 4.340 0.000 0.000 0.306 162 R C -2.833 173.643 176.300 0.293 0.000 1.117 162 R CA -2.046 54.195 56.100 0.235 0.000 1.108 162 R CB 1.320 31.699 30.300 0.132 0.000 1.126 162 R HN 0.388 nan 8.270 nan 0.000 0.548 163 P HA 0.081 nan 4.420 nan 0.000 0.276 163 P C -0.516 176.701 177.300 -0.138 0.000 1.235 163 P CA -0.189 62.727 63.100 -0.305 0.000 0.772 163 P CB 1.262 32.737 31.700 -0.375 0.000 0.871 164 K N 1.892 122.212 120.400 -0.133 0.000 2.334 164 K HA 0.068 4.388 4.320 0.000 0.000 0.195 164 K C 0.306 176.936 176.600 0.050 0.000 1.045 164 K CA 0.574 56.850 56.287 -0.018 0.000 1.004 164 K CB 0.203 32.708 32.500 0.009 0.000 0.837 164 K HN 0.444 nan 8.250 nan 0.000 0.510 165 Y N 0.211 120.415 120.300 -0.159 0.000 2.553 165 Y HA 0.454 5.004 4.550 0.000 0.000 0.347 165 Y C -1.595 174.223 175.900 -0.137 0.000 1.019 165 Y CA -1.381 56.649 58.100 -0.116 0.000 1.032 165 Y CB 2.648 41.053 38.460 -0.091 0.000 1.284 165 Y HN -0.225 nan 8.280 nan 0.000 0.466 166 S N 5.111 120.294 115.700 -0.863 0.000 2.706 166 S HA 0.530 5.000 4.470 0.000 0.000 0.270 166 S C -2.482 171.682 174.600 -0.727 0.000 1.163 166 S CA -0.516 57.289 58.200 -0.658 0.000 1.042 166 S CB 0.436 63.448 63.200 -0.314 0.000 1.079 166 S HN 0.704 nan 8.310 nan 0.000 0.474 167 L N 4.930 125.783 121.223 -0.616 0.000 2.313 167 L HA 0.704 5.044 4.340 0.000 0.000 0.283 167 L C -0.266 176.526 176.870 -0.129 0.000 1.013 167 L CA 0.248 54.890 54.840 -0.330 0.000 0.816 167 L CB 1.755 43.704 42.059 -0.184 0.000 1.236 167 L HN 0.557 nan 8.230 nan 0.000 0.419 168 T N 6.265 120.776 114.554 -0.073 0.000 2.733 168 T HA 0.384 4.734 4.350 0.000 0.000 0.294 168 T C 1.208 175.920 174.700 0.020 0.000 0.956 168 T CA -0.280 61.809 62.100 -0.019 0.000 0.987 168 T CB 0.615 69.474 68.868 -0.014 0.000 0.920 168 T HN 0.520 nan 8.240 nan 0.000 0.470 169 L N 2.379 123.628 121.223 0.044 0.000 2.185 169 L HA 0.262 4.602 4.340 0.000 0.000 0.202 169 L C 1.621 178.533 176.870 0.071 0.000 1.234 169 L CA 0.238 55.117 54.840 0.065 0.000 1.175 169 L CB -0.400 41.707 42.059 0.080 0.000 1.136 169 L HN 0.643 nan 8.230 nan 0.000 0.643 170 T N -3.683 110.925 114.554 0.090 0.000 2.883 170 T HA 0.342 4.692 4.350 0.000 0.000 0.284 170 T C -0.682 174.093 174.700 0.125 0.000 1.041 170 T CA -0.942 61.217 62.100 0.098 0.000 1.007 170 T CB 1.885 70.813 68.868 0.100 0.000 1.220 170 T HN -0.023 nan 8.240 nan 0.000 0.552 171 D N 0.437 120.911 120.400 0.122 0.000 2.339 171 D HA 0.248 4.888 4.640 0.000 0.000 0.245 171 D C -1.261 175.175 176.300 0.227 0.000 1.115 171 D CA 0.187 54.271 54.000 0.140 0.000 0.917 171 D CB 0.669 41.524 40.800 0.092 0.000 1.192 171 D HN 0.576 nan 8.370 nan 0.000 0.428 172 Y N 1.617 121.969 120.300 0.087 0.000 2.376 172 Y HA 0.191 4.741 4.550 0.000 0.000 0.326 172 Y C -0.082 175.873 175.900 0.092 0.000 0.970 172 Y CA -0.915 57.256 58.100 0.119 0.000 1.248 172 Y CB 0.908 39.461 38.460 0.156 0.000 1.117 172 Y HN 0.159 nan 8.280 nan 0.000 0.476 173 D N 3.373 123.621 120.400 -0.254 0.000 2.328 173 D HA 0.135 4.775 4.640 0.000 0.000 0.221 173 D C 1.095 177.099 176.300 -0.493 0.000 1.072 173 D CA 0.361 54.188 54.000 -0.288 0.000 0.850 173 D CB 0.347 41.082 40.800 -0.108 0.000 0.922 173 D HN 0.765 nan 8.370 nan 0.000 0.516 174 G N 0.468 108.577 108.800 -1.152 0.000 2.508 174 G HA2 0.290 4.250 3.960 0.000 0.000 0.278 174 G HA3 0.290 4.250 3.960 0.000 0.000 0.278 174 G C 0.638 175.186 174.900 -0.586 0.000 1.389 174 G CA -0.136 44.480 45.100 -0.806 0.000 1.050 174 G HN 0.146 nan 8.290 nan 0.000 0.522 175 S N -1.548 114.077 115.700 -0.125 0.000 3.009 175 S HA 0.241 4.711 4.470 0.000 0.000 0.254 175 S C 0.238 174.878 174.600 0.066 0.000 1.004 175 S CA -0.653 57.537 58.200 -0.016 0.000 1.119 175 S CB -0.208 62.968 63.200 -0.040 0.000 1.075 175 S HN 0.501 nan 8.310 nan 0.000 0.618 176 N N 2.227 121.043 118.700 0.192 0.000 2.448 176 N HA 0.433 5.173 4.740 0.000 0.000 0.274 176 N C -1.079 174.403 175.510 -0.048 0.000 1.239 176 N CA -0.595 52.442 53.050 -0.022 0.000 0.982 176 N CB 0.451 38.717 38.487 -0.369 0.000 1.199 176 N HN 0.186 nan 8.380 nan 0.000 0.576 177 N N 0.197 118.784 118.700 -0.188 0.000 2.260 177 N HA 0.481 5.221 4.740 0.000 0.000 0.293 177 N C -1.505 173.850 175.510 -0.258 0.000 1.058 177 N CA -0.315 52.525 53.050 -0.350 0.000 0.824 177 N CB 1.998 40.348 38.487 -0.229 0.000 1.551 177 N HN 0.440 nan 8.380 nan 0.000 0.475 178 F N -0.807 119.028 119.950 -0.192 0.000 2.678 178 F HA 0.518 5.045 4.527 0.000 0.000 0.308 178 F C -1.122 174.455 175.800 -0.370 0.000 1.118 178 F CA -1.102 56.694 58.000 -0.339 0.000 0.959 178 F CB 1.342 40.060 39.000 -0.469 0.000 1.305 178 F HN 0.180 nan 8.300 nan 0.000 0.443 179 N N 1.568 120.152 118.700 -0.193 0.000 2.690 179 N HA 0.422 5.162 4.740 0.000 0.000 0.255 179 N C -2.111 173.360 175.510 -0.064 0.000 1.195 179 N CA -0.350 52.657 53.050 -0.073 0.000 0.790 179 N CB 0.415 38.868 38.487 -0.058 0.000 1.216 179 N HN 0.540 nan 8.380 nan 0.000 0.528 180 F N 1.703 121.792 119.950 0.232 0.000 2.421 180 F HA 0.312 4.839 4.527 0.000 0.000 0.358 180 F C 0.455 176.328 175.800 0.123 0.000 1.115 180 F CA -0.745 57.337 58.000 0.137 0.000 1.160 180 F CB 0.785 39.828 39.000 0.072 0.000 1.123 180 F HN -0.001 nan 8.300 nan 0.000 0.508 181 V N 5.943 126.025 119.914 0.280 0.000 2.383 181 V HA 0.385 4.505 4.120 0.000 0.000 0.275 181 V C 0.230 176.427 176.094 0.172 0.000 1.036 181 V CA -0.648 61.767 62.300 0.192 0.000 0.889 181 V CB 1.255 33.150 31.823 0.119 0.000 0.985 181 V HN 0.504 nan 8.190 nan 0.000 0.459 182 I N 4.151 124.816 120.570 0.158 0.000 2.433 182 I HA 0.365 4.535 4.170 0.000 0.000 0.292 182 I C 0.006 176.173 176.117 0.084 0.000 1.001 182 I CA -0.567 60.805 61.300 0.120 0.000 1.119 182 I CB 1.879 39.957 38.000 0.131 0.000 1.289 182 I HN 0.544 nan 8.210 nan 0.000 0.438 183 N N 6.424 125.158 118.700 0.056 0.000 2.442 183 N HA 0.098 4.838 4.740 0.000 0.000 0.265 183 N C 0.803 176.317 175.510 0.006 0.000 1.138 183 N CA -0.181 52.891 53.050 0.036 0.000 0.956 183 N CB 1.125 39.628 38.487 0.027 0.000 1.067 183 N HN 0.568 nan 8.380 nan 0.000 0.474 184 M N 2.869 122.471 119.600 0.004 0.000 2.267 184 M HA -0.140 4.340 4.480 0.000 0.000 0.263 184 M C 1.805 178.070 176.300 -0.058 0.000 1.063 184 M CA 0.939 56.219 55.300 -0.033 0.000 1.090 184 M CB -1.491 31.096 32.600 -0.022 0.000 1.392 184 M HN 0.705 nan 8.290 nan 0.000 0.422 185 A N 0.667 123.465 122.820 -0.037 0.000 2.024 185 A HA -0.161 4.159 4.320 0.000 0.000 0.220 185 A C 1.728 179.275 177.584 -0.061 0.000 1.164 185 A CA 1.549 53.560 52.037 -0.043 0.000 0.643 185 A CB -0.630 18.356 19.000 -0.023 0.000 0.806 185 A HN 0.569 nan 8.150 nan 0.000 0.451 186 N N -0.471 118.190 118.700 -0.065 0.000 2.398 186 N HA 0.046 4.786 4.740 0.000 0.000 0.188 186 N C 0.374 175.785 175.510 -0.165 0.000 1.122 186 N CA 0.263 53.264 53.050 -0.083 0.000 0.866 186 N CB 0.044 38.505 38.487 -0.043 0.000 0.970 186 N HN 0.314 nan 8.380 nan 0.000 0.462 187 M N 0.917 120.393 119.600 -0.206 0.000 3.131 187 M HA 0.077 4.557 4.480 0.000 0.000 0.213 187 M C 0.152 176.233 176.300 -0.365 0.000 1.307 187 M CA 0.199 55.293 55.300 -0.343 0.000 1.263 187 M CB -0.914 31.505 32.600 -0.302 0.000 1.419 187 M HN -0.108 nan 8.290 nan 0.000 0.446 188 K N 1.088 121.296 120.400 -0.320 0.000 3.216 188 K HA 0.298 4.618 4.320 0.000 0.000 0.277 188 K C -0.056 176.293 176.600 -0.417 0.000 1.246 188 K CA 0.075 56.204 56.287 -0.263 0.000 1.227 188 K CB -0.360 32.059 32.500 -0.135 0.000 1.487 188 K HN 0.389 nan 8.250 nan 0.000 0.341 189 I N 2.244 122.426 120.570 -0.646 0.000 2.428 189 I HA -0.026 4.144 4.170 0.000 0.000 0.289 189 I C 0.932 176.851 176.117 -0.331 0.000 1.019 189 I CA -0.568 60.178 61.300 -0.924 0.000 1.351 189 I CB 0.978 38.307 38.000 -1.119 0.000 1.412 189 I HN 0.361 nan 8.210 nan 0.000 0.513 190 Q N 8.240 128.042 119.800 0.005 0.000 2.368 190 Q HA 0.422 4.762 4.340 0.000 0.000 0.237 190 Q C -2.482 173.617 176.000 0.164 0.000 0.987 190 Q CA -1.763 54.115 55.803 0.126 0.000 0.896 190 Q CB 0.360 29.234 28.738 0.226 0.000 1.241 190 Q HN 0.302 nan 8.270 nan 0.000 0.485 191 P HA 0.242 nan 4.420 nan 0.000 0.270 191 P C -0.079 177.377 177.300 0.260 0.000 1.223 191 P CA 0.487 63.678 63.100 0.152 0.000 0.785 191 P CB 0.664 32.409 31.700 0.075 0.000 0.923 192 G N 0.922 109.900 108.800 0.295 0.000 2.369 192 G HA2 -0.002 3.958 3.960 0.000 0.000 0.307 192 G HA3 -0.002 3.958 3.960 0.000 0.000 0.307 192 G C -1.633 173.417 174.900 0.250 0.000 1.327 192 G CA -0.834 44.378 45.100 0.187 0.000 0.963 192 G HN 0.543 nan 8.290 nan 0.000 0.590 193 N N 0.099 118.822 118.700 0.039 0.000 2.434 193 N HA 0.573 5.313 4.740 0.000 0.000 0.272 193 N C -1.332 174.165 175.510 -0.023 0.000 1.040 193 N CA 0.118 53.229 53.050 0.101 0.000 0.956 193 N CB 1.284 39.792 38.487 0.035 0.000 1.108 193 N HN 0.389 nan 8.380 nan 0.000 0.481 194 Y N 0.126 120.481 120.300 0.092 0.000 2.485 194 Y HA 0.305 4.855 4.550 0.000 0.000 0.345 194 Y C 0.611 176.542 175.900 0.051 0.000 0.998 194 Y CA -0.926 57.237 58.100 0.106 0.000 1.059 194 Y CB 1.692 40.277 38.460 0.209 0.000 1.234 194 Y HN 0.265 nan 8.280 nan 0.000 0.461 195 K N 2.203 122.693 120.400 0.149 0.000 2.227 195 K HA 0.581 4.901 4.320 0.000 0.000 0.280 195 K C -1.488 175.089 176.600 -0.038 0.000 1.041 195 K CA -0.349 55.963 56.287 0.041 0.000 0.905 195 K CB 0.679 33.182 32.500 0.006 0.000 1.068 195 K HN 0.546 nan 8.250 nan 0.000 0.470 196 V N 6.538 126.380 119.914 -0.120 0.000 2.370 196 V HA 0.344 4.464 4.120 0.000 0.000 0.279 196 V C -0.248 175.674 176.094 -0.286 0.000 1.029 196 V CA -0.570 61.525 62.300 -0.342 0.000 0.870 196 V CB 1.286 32.903 31.823 -0.343 0.000 0.984 196 V HN 0.837 nan 8.190 nan 0.000 0.451 197 M N 6.779 126.151 119.600 -0.380 0.000 2.085 197 M HA 0.550 5.030 4.480 0.000 0.000 0.309 197 M C -1.104 175.040 176.300 -0.260 0.000 0.947 197 M CA -0.153 54.994 55.300 -0.255 0.000 0.918 197 M CB 1.566 34.036 32.600 -0.218 0.000 1.504 197 M HN 0.371 nan 8.290 nan 0.000 0.420 198 L N 2.227 123.296 121.223 -0.258 0.000 2.309 198 L HA 0.665 5.005 4.340 0.000 0.000 0.282 198 L C -1.116 175.538 176.870 -0.359 0.000 1.036 198 L CA -0.540 54.040 54.840 -0.434 0.000 0.806 198 L CB 1.187 42.828 42.059 -0.698 0.000 1.220 198 L HN 0.711 nan 8.230 nan 0.000 0.429 199 W N 2.482 123.433 121.300 -0.582 0.000 2.785 199 W HA 0.723 5.383 4.660 0.000 0.000 0.333 199 W C -0.654 175.479 176.519 -0.644 0.000 1.062 199 W CA -0.840 56.178 57.345 -0.544 0.000 1.233 199 W CB 2.039 31.262 29.460 -0.395 0.000 1.413 199 W HN 0.444 nan 8.180 nan 0.000 0.489 200 G N 2.702 110.648 108.800 -1.424 0.000 2.687 200 G HA2 0.751 4.711 3.960 0.000 0.000 0.301 200 G HA3 0.751 4.711 3.960 0.000 0.000 0.301 200 G C -1.877 172.307 174.900 -1.193 0.000 1.416 200 G CA -0.548 43.665 45.100 -1.478 0.000 1.005 200 G HN 1.174 nan 8.290 nan 0.000 0.509 201 A N 1.711 123.975 122.820 -0.926 0.000 2.667 201 A HA 0.807 5.127 4.320 0.000 0.000 0.291 201 A C 0.773 178.297 177.584 -0.101 0.000 1.123 201 A CA 0.609 52.454 52.037 -0.320 0.000 0.832 201 A CB 0.334 19.162 19.000 -0.288 0.000 1.396 201 A HN 2.637 nan 8.150 nan 0.000 0.401 202 G N 2.078 110.957 108.800 0.132 0.000 2.574 202 G HA2 -0.320 3.640 3.960 0.000 0.000 0.286 202 G HA3 -0.320 3.640 3.960 0.000 0.000 0.286 202 G C 0.540 175.500 174.900 0.100 0.000 1.212 202 G CA 0.763 45.916 45.100 0.088 0.000 0.979 202 G HN 0.650 nan 8.290 nan 0.000 0.557 203 D N 1.484 121.906 120.400 0.037 0.000 2.310 203 D HA 0.008 4.648 4.640 0.000 0.000 0.212 203 D C 1.174 177.465 176.300 -0.014 0.000 0.965 203 D CA 0.933 54.952 54.000 0.032 0.000 0.879 203 D CB -0.018 40.796 40.800 0.023 0.000 0.921 203 D HN 0.451 nan 8.370 nan 0.000 0.510 204 K N 1.195 121.535 120.400 -0.101 0.000 2.338 204 K HA 0.245 4.565 4.320 0.000 0.000 0.290 204 K C -0.183 176.129 176.600 -0.480 0.000 1.069 204 K CA -0.185 55.975 56.287 -0.212 0.000 0.941 204 K CB 1.429 33.824 32.500 -0.174 0.000 1.023 204 K HN -0.121 nan 8.250 nan 0.000 0.477 205 V N -0.554 119.215 119.914 -0.241 0.000 2.638 205 V HA 0.923 5.043 4.120 0.000 0.000 0.306 205 V C -0.774 175.289 176.094 -0.052 0.000 1.052 205 V CA -0.890 61.254 62.300 -0.260 0.000 0.885 205 V CB 1.633 33.422 31.823 -0.058 0.000 0.999 205 V HN 0.742 nan 8.190 nan 0.000 0.424 206 A N 3.163 125.988 122.820 0.007 0.000 2.574 206 A HA 1.031 5.351 4.320 0.000 0.000 0.297 206 A C -0.415 177.312 177.584 0.238 0.000 1.062 206 A CA -0.208 51.957 52.037 0.213 0.000 0.686 206 A CB 1.693 20.937 19.000 0.408 0.000 1.285 206 A HN 2.405 nan 8.150 nan 0.000 0.403 207 A N 1.134 124.058 122.820 0.174 0.000 2.356 207 A HA 0.869 5.189 4.320 0.000 0.000 0.323 207 A C -0.359 177.143 177.584 -0.137 0.000 1.119 207 A CA -0.613 51.420 52.037 -0.007 0.000 0.790 207 A CB 1.277 20.286 19.000 0.015 0.000 1.273 207 A HN 0.913 nan 8.150 nan 0.000 0.452 208 K N 1.515 121.588 120.400 -0.545 0.000 2.507 208 K HA 0.580 4.900 4.320 0.000 0.000 0.252 208 K C -2.069 174.274 176.600 -0.428 0.000 0.943 208 K CA -0.344 55.596 56.287 -0.580 0.000 0.808 208 K CB 0.864 32.527 32.500 -1.395 0.000 1.142 208 K HN 0.488 nan 8.250 nan 0.000 0.426 209 F N 2.474 122.399 119.950 -0.040 0.000 2.415 209 F HA 0.353 4.880 4.527 0.000 0.000 0.348 209 F C 0.140 176.123 175.800 0.305 0.000 1.119 209 F CA -0.476 57.600 58.000 0.126 0.000 1.069 209 F CB 1.666 40.688 39.000 0.036 0.000 1.124 209 F HN 0.480 nan 8.300 nan 0.000 0.472 210 E N 2.365 122.796 120.200 0.385 0.000 2.260 210 E HA 0.460 4.810 4.350 0.000 0.000 0.266 210 E C -1.173 175.450 176.600 0.039 0.000 0.887 210 E CA -0.401 56.129 56.400 0.216 0.000 0.777 210 E CB 1.487 31.220 29.700 0.055 0.000 1.205 210 E HN 0.674 nan 8.360 nan 0.000 0.414 211 S N 1.806 117.413 115.700 -0.155 0.000 2.766 211 S HA 0.299 4.769 4.470 0.000 0.000 0.307 211 S C 1.030 175.528 174.600 -0.170 0.000 1.121 211 S CA -0.033 57.939 58.200 -0.379 0.000 0.980 211 S CB 1.362 64.076 63.200 -0.811 0.000 1.159 211 S HN 0.489 nan 8.310 nan 0.000 0.546 212 S N -0.151 115.457 115.700 -0.153 0.000 2.515 212 S HA -0.042 4.428 4.470 0.000 0.000 0.231 212 S C 1.273 175.832 174.600 -0.068 0.000 0.987 212 S CA 0.430 58.580 58.200 -0.084 0.000 0.936 212 S CB -0.549 62.608 63.200 -0.071 0.000 0.766 212 S HN 0.709 nan 8.310 nan 0.000 0.528 213 Q N 0.306 120.054 119.800 -0.087 0.000 2.530 213 Q HA 0.304 4.644 4.340 0.000 0.000 0.198 213 Q C 0.334 176.305 176.000 -0.049 0.000 0.956 213 Q CA 0.546 56.311 55.803 -0.063 0.000 0.870 213 Q CB 0.164 28.864 28.738 -0.063 0.000 1.050 213 Q HN 0.412 nan 8.270 nan 0.000 0.604 214 V N 0.621 120.515 119.914 -0.034 0.000 3.096 214 V HA 0.490 4.610 4.120 0.000 0.000 0.319 214 V C -0.359 175.737 176.094 0.003 0.000 1.103 214 V CA -0.648 61.632 62.300 -0.034 0.000 1.016 214 V CB 1.943 33.749 31.823 -0.029 0.000 1.090 214 V HN 0.117 nan 8.190 nan 0.000 0.449 215 S N 0.145 115.781 115.700 -0.107 0.000 2.575 215 S HA 0.756 5.226 4.470 0.000 0.000 0.278 215 S C -1.702 172.784 174.600 -0.189 0.000 1.139 215 S CA -0.458 57.747 58.200 0.009 0.000 0.954 215 S CB 1.265 64.499 63.200 0.057 0.000 1.054 215 S HN 0.523 nan 8.310 nan 0.000 0.483 216 Y N 0.526 120.917 120.300 0.150 0.000 2.485 216 Y HA 0.681 5.231 4.550 0.000 0.000 0.345 216 Y C -0.268 175.716 175.900 0.139 0.000 0.998 216 Y CA -1.018 57.131 58.100 0.081 0.000 1.059 216 Y CB 1.531 40.006 38.460 0.025 0.000 1.234 216 Y HN 0.367 nan 8.280 nan 0.000 0.461 217 V N 4.804 124.910 119.914 0.321 0.000 2.483 217 V HA 0.480 4.600 4.120 0.000 0.000 0.297 217 V C -0.527 175.727 176.094 0.265 0.000 1.027 217 V CA -0.791 61.676 62.300 0.279 0.000 0.855 217 V CB 1.516 33.547 31.823 0.347 0.000 0.995 217 V HN 0.594 nan 8.190 nan 0.000 0.424 218 I N 3.586 124.300 120.570 0.240 0.000 2.465 218 I HA 0.700 4.870 4.170 0.000 0.000 0.291 218 I C 0.497 176.719 176.117 0.176 0.000 1.014 218 I CA -0.699 60.710 61.300 0.183 0.000 1.093 218 I CB 2.058 40.145 38.000 0.146 0.000 1.267 218 I HN 0.676 nan 8.210 nan 0.000 0.431 219 A N 7.642 130.544 122.820 0.137 0.000 2.401 219 A HA 0.629 4.949 4.320 0.000 0.000 0.259 219 A C -0.146 177.498 177.584 0.101 0.000 1.103 219 A CA -0.207 51.903 52.037 0.121 0.000 0.789 219 A CB 0.328 19.385 19.000 0.096 0.000 1.035 219 A HN 0.724 nan 8.150 nan 0.000 0.491 220 M N 2.011 121.666 119.600 0.092 0.000 2.367 220 M HA 0.259 4.739 4.480 0.000 0.000 0.339 220 M C 0.009 176.364 176.300 0.092 0.000 1.177 220 M CA -0.683 54.674 55.300 0.095 0.000 1.068 220 M CB 1.031 33.688 32.600 0.094 0.000 1.602 220 M HN 0.661 nan 8.290 nan 0.000 0.457 221 E N 0.951 121.208 120.200 0.096 0.000 2.438 221 E HA 0.015 4.365 4.350 0.000 0.000 0.261 221 E C 0.672 177.320 176.600 0.080 0.000 1.103 221 E CA 0.090 56.536 56.400 0.078 0.000 0.959 221 E CB 0.426 30.167 29.700 0.069 0.000 0.958 221 E HN 0.802 nan 8.360 nan 0.000 0.447 222 A N 2.611 125.465 122.820 0.058 0.000 2.125 222 A HA -0.173 4.148 4.320 0.000 0.000 0.219 222 A C 1.305 178.918 177.584 0.048 0.000 1.156 222 A CA 1.247 53.315 52.037 0.051 0.000 0.671 222 A CB -0.178 18.842 19.000 0.034 0.000 0.794 222 A HN 0.459 nan 8.150 nan 0.000 0.459 223 D N 0.702 121.128 120.400 0.043 0.000 2.218 223 D HA -0.038 4.602 4.640 0.000 0.000 0.204 223 D C 0.818 177.142 176.300 0.041 0.000 0.976 223 D CA 0.670 54.684 54.000 0.024 0.000 0.853 223 D CB -0.445 40.358 40.800 0.005 0.000 0.939 223 D HN 0.312 nan 8.370 nan 0.000 0.481 224 S N 0.222 115.977 115.700 0.090 0.000 2.542 224 S HA 0.139 4.609 4.470 0.000 0.000 0.287 224 S C 0.724 175.379 174.600 0.091 0.000 1.315 224 S CA 0.365 58.642 58.200 0.129 0.000 1.037 224 S CB 0.542 63.904 63.200 0.269 0.000 0.822 224 S HN 0.429 nan 8.310 nan 0.000 0.513 225 T N -0.168 114.411 114.554 0.041 0.000 2.956 225 T HA 0.675 5.025 4.350 0.000 0.000 0.312 225 T C -1.127 173.577 174.700 0.007 0.000 1.151 225 T CA -0.968 61.138 62.100 0.009 0.000 1.024 225 T CB 1.843 70.680 68.868 -0.052 0.000 1.140 225 T HN 0.952 nan 8.240 nan 0.000 0.473 226 H N 0.797 119.851 119.070 -0.026 0.000 2.987 226 H HA 0.467 5.023 4.556 0.000 0.000 0.316 226 H C -1.934 173.433 175.328 0.067 0.000 1.380 226 H CA -0.819 55.267 56.048 0.063 0.000 1.160 226 H CB 1.286 31.218 29.762 0.283 0.000 1.865 226 H HN 0.702 nan 8.280 nan 0.000 0.521 227 D N 0.831 121.166 120.400 -0.108 0.000 2.891 227 D HA 0.250 4.890 4.640 0.000 0.000 0.312 227 D C -0.649 175.594 176.300 -0.095 0.000 1.354 227 D CA -0.317 53.575 54.000 -0.181 0.000 0.838 227 D CB -0.438 40.262 40.800 -0.166 0.000 1.117 227 D HN 0.155 nan 8.370 nan 0.000 0.473 228 F N 0.000 120.118 119.950 0.279 0.000 2.286 228 F HA 0.000 4.527 4.527 0.000 0.000 0.279 228 F CA 0.000 58.172 58.000 0.286 0.000 1.383 228 F CB 0.000 39.202 39.000 0.336 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574