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 3nc2_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 3 G C 0.000 174.941 174.900 0.069 0.000 0.946 3 G CA 0.000 45.122 45.100 0.037 0.000 0.502 4 S N -0.183 115.558 115.700 0.068 0.000 2.549 4 S HA 0.283 4.755 4.470 0.003 0.000 0.225 4 S C 0.614 175.294 174.600 0.133 0.000 1.039 4 S CA -0.089 58.161 58.200 0.084 0.000 0.942 4 S CB 0.361 63.593 63.200 0.052 0.000 0.881 4 S HN 0.455 nan 8.310 nan 0.000 0.503 5 Q N 0.544 120.460 119.800 0.194 0.000 2.227 5 Q HA 0.580 4.922 4.340 0.003 0.000 0.245 5 Q C -1.061 175.154 176.000 0.358 0.000 0.926 5 Q CA -0.371 55.604 55.803 0.287 0.000 0.895 5 Q CB 1.601 30.569 28.738 0.385 0.000 1.230 5 Q HN 0.430 nan 8.270 nan 0.000 0.450 6 I N 2.378 123.092 120.570 0.241 0.000 2.378 6 I HA 0.263 4.435 4.170 0.003 0.000 0.291 6 I C -0.940 175.187 176.117 0.017 0.000 0.992 6 I CA -0.773 60.626 61.300 0.165 0.000 1.154 6 I CB 1.407 39.475 38.000 0.114 0.000 1.315 6 I HN 0.323 nan 8.210 nan 0.000 0.448 7 L N 7.649 128.764 121.223 -0.180 0.000 2.305 7 L HA 0.553 4.895 4.340 0.003 0.000 0.284 7 L C -0.850 175.939 176.870 -0.135 0.000 1.013 7 L CA 0.063 54.681 54.840 -0.370 0.000 0.819 7 L CB 0.972 42.380 42.059 -1.084 0.000 1.227 7 L HN 0.638 nan 8.230 nan 0.000 0.417 8 C N 4.287 123.558 119.300 -0.048 0.000 2.355 8 C HA 0.707 5.169 4.460 0.003 0.000 0.332 8 C C -0.068 174.875 174.990 -0.080 0.000 1.255 8 C CA -1.010 58.035 59.018 0.044 0.000 1.792 8 C CB 0.987 28.837 27.740 0.182 0.000 2.300 8 C HN 0.569 nan 8.230 nan 0.000 0.515 9 V N 3.531 123.357 119.914 -0.147 0.000 2.326 9 V HA 0.866 4.988 4.120 0.003 0.000 0.281 9 V C 0.600 176.588 176.094 -0.177 0.000 1.015 9 V CA 0.567 62.703 62.300 -0.274 0.000 0.823 9 V CB 0.601 32.203 31.823 -0.368 0.000 1.009 9 V HN 1.267 nan 8.190 nan 0.000 0.436 10 G N 4.161 112.901 108.800 -0.100 0.000 2.562 10 G HA2 0.462 4.424 3.960 0.003 0.000 0.190 10 G HA3 0.462 4.424 3.960 0.003 0.000 0.190 10 G C -1.382 173.618 174.900 0.167 0.000 1.196 10 G CA -0.797 44.317 45.100 0.024 0.000 0.986 10 G HN 0.438 nan 8.290 nan 0.000 0.512 11 L N 0.325 121.668 121.223 0.199 0.000 2.360 11 L HA 0.778 5.120 4.340 0.003 0.000 0.271 11 L C -0.265 176.732 176.870 0.211 0.000 1.057 11 L CA -1.019 53.939 54.840 0.196 0.000 0.803 11 L CB 1.583 43.686 42.059 0.072 0.000 1.207 11 L HN 0.353 nan 8.230 nan 0.000 0.445 12 V N 2.704 122.704 119.914 0.145 0.000 2.656 12 V HA 0.712 4.834 4.120 0.003 0.000 0.307 12 V C -0.793 175.283 176.094 -0.031 0.000 1.051 12 V CA -0.319 61.946 62.300 -0.059 0.000 0.893 12 V CB 2.307 34.031 31.823 -0.164 0.000 0.999 12 V HN 0.464 nan 8.190 nan 0.000 0.426 13 V N 6.438 126.310 119.914 -0.070 0.000 2.932 13 V HA 0.420 4.542 4.120 0.003 0.000 0.307 13 V C -0.683 175.369 176.094 -0.070 0.000 1.147 13 V CA -0.779 61.490 62.300 -0.052 0.000 0.951 13 V CB 1.944 33.743 31.823 -0.040 0.000 1.031 13 V HN 0.854 nan 8.190 nan 0.000 0.426 14 L N 3.729 124.897 121.223 -0.092 0.000 2.369 14 L HA 0.408 4.750 4.340 0.003 0.000 0.279 14 L C -0.225 176.526 176.870 -0.199 0.000 1.108 14 L CA 0.608 55.344 54.840 -0.174 0.000 0.852 14 L CB 0.167 42.010 42.059 -0.361 0.000 1.169 14 L HN 0.550 nan 8.230 nan 0.000 0.452 15 D N 4.718 125.035 120.400 -0.139 0.000 2.347 15 D HA 0.177 4.819 4.640 0.003 0.000 0.235 15 D C -0.570 175.640 176.300 -0.150 0.000 1.149 15 D CA -0.019 53.919 54.000 -0.104 0.000 0.850 15 D CB 1.577 42.364 40.800 -0.021 0.000 1.061 15 D HN 0.229 nan 8.370 nan 0.000 0.487 16 V N 5.059 124.869 119.914 -0.173 0.000 2.353 16 V HA 0.247 4.369 4.120 0.003 0.000 0.264 16 V C 0.635 176.735 176.094 0.009 0.000 1.049 16 V CA -0.436 61.798 62.300 -0.111 0.000 0.896 16 V CB 0.300 32.041 31.823 -0.136 0.000 1.025 16 V HN 0.344 nan 8.190 nan 0.000 0.475 17 I N 3.915 124.524 120.570 0.065 0.000 2.359 17 I HA 0.422 4.594 4.170 0.003 0.000 0.294 17 I C 0.278 176.426 176.117 0.052 0.000 0.987 17 I CA 0.147 61.476 61.300 0.049 0.000 1.225 17 I CB 1.777 39.804 38.000 0.046 0.000 1.366 17 I HN 0.467 nan 8.210 nan 0.000 0.466 18 S N 6.439 122.160 115.700 0.035 0.000 2.519 18 S HA 0.513 4.985 4.470 0.003 0.000 0.309 18 S C -0.770 173.843 174.600 0.021 0.000 1.100 18 S CA -0.481 57.735 58.200 0.027 0.000 1.059 18 S CB 1.666 64.878 63.200 0.020 0.000 1.008 18 S HN 0.348 nan 8.310 nan 0.000 0.478 19 L N 5.811 127.044 121.223 0.016 0.000 2.272 19 L HA 0.709 5.051 4.340 0.003 0.000 0.289 19 L C -0.543 176.333 176.870 0.011 0.000 1.032 19 L CA -0.396 54.451 54.840 0.012 0.000 0.810 19 L CB 0.894 42.956 42.059 0.005 0.000 1.205 19 L HN 0.507 nan 8.230 nan 0.000 0.422 20 V N 1.357 121.281 119.914 0.017 0.000 2.960 20 V HA 0.606 4.728 4.120 0.003 0.000 0.315 20 V C 0.505 176.610 176.094 0.019 0.000 1.087 20 V CA -0.680 61.628 62.300 0.014 0.000 0.982 20 V CB 1.702 33.533 31.823 0.014 0.000 1.039 20 V HN 0.631 nan 8.190 nan 0.000 0.437 21 D N 1.425 121.833 120.400 0.013 0.000 2.144 21 D HA 0.019 4.661 4.640 0.003 0.000 0.200 21 D C 0.533 176.850 176.300 0.027 0.000 0.978 21 D CA 1.858 55.867 54.000 0.015 0.000 0.833 21 D CB 0.169 40.974 40.800 0.008 0.000 0.961 21 D HN 0.854 nan 8.370 nan 0.000 0.470 22 K N -1.503 118.919 120.400 0.036 0.000 2.562 22 K HA 0.191 4.513 4.320 0.003 0.000 0.267 22 K C -1.141 175.514 176.600 0.092 0.000 0.938 22 K CA -0.968 55.357 56.287 0.064 0.000 0.840 22 K CB 0.970 33.498 32.500 0.047 0.000 1.390 22 K HN -0.253 nan 8.250 nan 0.000 0.428 23 Y N 2.820 123.118 120.300 -0.004 0.000 2.717 23 Y HA 0.077 4.630 4.550 0.005 0.000 0.330 23 Y C -2.052 173.847 175.900 -0.003 0.000 1.217 23 Y CA -0.908 57.190 58.100 -0.004 0.000 1.506 23 Y CB 0.318 38.776 38.460 -0.003 0.000 1.268 23 Y HN 0.472 nan 8.280 nan 0.000 0.561 24 P HA 0.106 nan 4.420 nan 0.000 0.271 24 P C -1.314 175.798 177.300 -0.314 0.000 1.216 24 P CA -0.428 62.470 63.100 -0.338 0.000 0.771 24 P CB 0.439 31.926 31.700 -0.355 0.000 0.864 25 K N 1.823 122.143 120.400 -0.134 0.000 2.237 25 K HA 0.169 4.491 4.320 0.003 0.000 0.270 25 K C 0.168 176.720 176.600 -0.080 0.000 1.015 25 K CA -0.616 55.629 56.287 -0.070 0.000 0.949 25 K CB 0.623 33.109 32.500 -0.023 0.000 0.976 25 K HN 0.272 nan 8.250 nan 0.000 0.472 26 E N 1.755 121.930 120.200 -0.042 0.000 2.652 26 E HA -0.170 4.182 4.350 0.003 0.000 0.255 26 E C -0.301 176.279 176.600 -0.033 0.000 0.952 26 E CA 1.264 57.645 56.400 -0.032 0.000 0.947 26 E CB 0.225 29.924 29.700 -0.003 0.000 0.912 26 E HN 0.897 nan 8.360 nan 0.000 0.489 27 D N 0.863 121.241 120.400 -0.037 0.000 2.553 27 D HA -0.173 4.469 4.640 0.003 0.000 0.178 27 D C -0.145 176.135 176.300 -0.034 0.000 0.951 27 D CA 1.463 55.446 54.000 -0.029 0.000 1.015 27 D CB -1.090 39.699 40.800 -0.018 0.000 1.069 27 D HN 0.452 nan 8.370 nan 0.000 0.463 28 S N 0.073 115.745 115.700 -0.046 0.000 2.655 28 S HA 0.487 4.959 4.470 0.003 0.000 0.265 28 S C 0.208 174.779 174.600 -0.048 0.000 1.240 28 S CA -0.122 58.051 58.200 -0.045 0.000 0.986 28 S CB 1.950 65.120 63.200 -0.049 0.000 0.985 28 S HN 0.364 nan 8.310 nan 0.000 0.562 29 E N 0.358 120.533 120.200 -0.041 0.000 2.502 29 E HA 0.467 4.819 4.350 0.003 0.000 0.261 29 E C -0.838 175.741 176.600 -0.035 0.000 0.974 29 E CA -0.747 55.630 56.400 -0.038 0.000 0.795 29 E CB 0.602 30.285 29.700 -0.029 0.000 1.385 29 E HN 0.787 nan 8.360 nan 0.000 0.400 30 I N 0.360 120.905 120.570 -0.042 0.000 2.562 30 I HA 0.621 4.793 4.170 0.003 0.000 0.301 30 I C -0.462 175.637 176.117 -0.029 0.000 1.003 30 I CA -1.250 60.029 61.300 -0.035 0.000 1.127 30 I CB 1.834 39.808 38.000 -0.043 0.000 1.304 30 I HN 0.358 nan 8.210 nan 0.000 0.446 31 R N 4.418 124.905 120.500 -0.022 0.000 2.349 31 R HA 0.515 4.857 4.340 0.003 0.000 0.299 31 R C -0.370 175.921 176.300 -0.015 0.000 1.027 31 R CA -0.481 55.609 56.100 -0.017 0.000 0.958 31 R CB 1.081 31.372 30.300 -0.014 0.000 1.047 31 R HN 1.011 nan 8.270 nan 0.000 0.468 32 C N 3.648 122.941 119.300 -0.012 0.000 2.382 32 C HA 0.372 4.834 4.460 0.003 0.000 0.363 32 C C 1.773 176.759 174.990 -0.005 0.000 1.213 32 C CA -0.901 58.112 59.018 -0.007 0.000 2.363 32 C CB -0.048 27.690 27.740 -0.004 0.000 2.397 32 C HN 0.976 nan 8.230 nan 0.000 0.573 33 L N 2.017 123.239 121.223 -0.003 0.000 2.044 33 L HA 0.104 4.446 4.340 0.003 0.000 0.205 33 L C 1.525 178.393 176.870 -0.004 0.000 1.075 33 L CA 1.780 56.618 54.840 -0.003 0.000 0.747 33 L CB -0.648 41.410 42.059 -0.002 0.000 0.903 33 L HN 1.036 nan 8.230 nan 0.000 0.435 34 S N -2.255 113.444 115.700 -0.001 0.000 2.672 34 S HA 0.586 5.058 4.470 0.003 0.000 0.271 34 S C -1.211 173.394 174.600 0.008 0.000 1.171 34 S CA -1.004 57.196 58.200 -0.000 0.000 0.817 34 S CB 2.437 65.636 63.200 -0.002 0.000 1.150 34 S HN 0.137 nan 8.310 nan 0.000 0.478 35 Q N -0.060 119.747 119.800 0.012 0.000 2.377 35 Q HA 0.679 5.021 4.340 0.003 0.000 0.279 35 Q C -1.285 174.740 176.000 0.042 0.000 1.049 35 Q CA -0.915 54.907 55.803 0.031 0.000 0.825 35 Q CB 2.839 31.594 28.738 0.028 0.000 1.401 35 Q HN 0.844 nan 8.270 nan 0.000 0.404 36 R N -0.266 120.289 120.500 0.091 0.000 2.692 36 R HA 0.513 4.855 4.340 0.003 0.000 0.269 36 R C -1.757 174.716 176.300 0.287 0.000 1.030 36 R CA -0.817 55.359 56.100 0.126 0.000 0.882 36 R CB 0.964 31.322 30.300 0.097 0.000 1.250 36 R HN 0.409 nan 8.270 nan 0.000 0.465 37 W N 1.247 122.524 121.300 -0.038 0.000 2.438 37 W HA 0.496 5.158 4.660 0.004 0.000 0.324 37 W C -0.045 176.539 176.519 0.107 0.000 1.119 37 W CA -0.310 57.001 57.345 -0.057 0.000 1.221 37 W CB 1.512 30.784 29.460 -0.313 0.000 1.253 37 W HN 0.589 nan 8.180 nan 0.000 0.555 38 Q N 1.840 121.817 119.800 0.295 0.000 2.345 38 Q HA 0.320 4.662 4.340 0.003 0.000 0.275 38 Q C -0.602 175.522 176.000 0.207 0.000 1.063 38 Q CA -1.086 54.879 55.803 0.269 0.000 0.819 38 Q CB 2.299 31.134 28.738 0.162 0.000 1.356 38 Q HN 0.498 nan 8.270 nan 0.000 0.418 39 R N 1.723 122.290 120.500 0.111 0.000 2.351 39 R HA 0.401 4.743 4.340 0.003 0.000 0.318 39 R C -0.282 175.954 176.300 -0.107 0.000 1.055 39 R CA 0.453 56.498 56.100 -0.092 0.000 0.968 39 R CB 0.165 30.226 30.300 -0.399 0.000 0.974 39 R HN 0.700 nan 8.270 nan 0.000 0.439 40 G N 1.678 110.421 108.800 -0.094 0.000 2.990 40 G HA2 0.614 4.576 3.960 0.003 0.000 0.208 40 G HA3 0.614 4.576 3.960 0.003 0.000 0.208 40 G C -0.372 174.468 174.900 -0.101 0.000 1.334 40 G CA -0.578 44.487 45.100 -0.059 0.000 1.024 40 G HN 0.917 nan 8.290 nan 0.000 0.574 41 G N -0.748 108.024 108.800 -0.047 0.000 3.322 41 G HA2 -0.127 3.835 3.960 0.003 0.000 0.686 41 G HA3 -0.127 3.835 3.960 0.003 0.000 0.686 41 G C 0.449 175.340 174.900 -0.017 0.000 1.015 41 G CA 0.306 45.389 45.100 -0.029 0.000 0.826 41 G HN 0.677 nan 8.290 nan 0.000 0.538 42 N N 0.944 119.656 118.700 0.019 0.000 2.064 42 N HA -0.236 4.506 4.740 0.003 0.000 0.200 42 N C 2.787 178.322 175.510 0.043 0.000 1.028 42 N CA 3.136 56.205 53.050 0.032 0.000 0.880 42 N CB -0.403 38.116 38.487 0.053 0.000 1.062 42 N HN 1.323 nan 8.380 nan 0.000 0.454 43 A N -0.438 122.449 122.820 0.112 0.000 1.968 43 A HA -0.055 4.267 4.320 0.003 0.000 0.217 43 A C 2.379 180.040 177.584 0.127 0.000 1.169 43 A CA 1.765 53.914 52.037 0.188 0.000 0.638 43 A CB -0.763 18.419 19.000 0.304 0.000 0.812 43 A HN 0.353 nan 8.150 nan 0.000 0.446 44 S N 0.344 116.034 115.700 -0.018 0.000 2.368 44 S HA -0.176 4.296 4.470 0.003 0.000 0.224 44 S C 1.937 176.399 174.600 -0.229 0.000 1.029 44 S CA 1.546 59.619 58.200 -0.210 0.000 0.988 44 S CB -0.533 62.419 63.200 -0.413 0.000 0.838 44 S HN 0.637 nan 8.310 nan 0.000 0.462 45 N N 1.482 120.044 118.700 -0.230 0.000 2.084 45 N HA -0.018 4.724 4.740 0.003 0.000 0.190 45 N C 1.987 177.269 175.510 -0.380 0.000 1.030 45 N CA 1.515 54.329 53.050 -0.394 0.000 0.849 45 N CB -0.932 37.438 38.487 -0.195 0.000 1.012 45 N HN 0.394 nan 8.380 nan 0.000 0.423 46 S N 0.604 116.184 115.700 -0.201 0.000 2.374 46 S HA -0.129 4.343 4.470 0.003 0.000 0.227 46 S C 2.334 176.836 174.600 -0.164 0.000 1.037 46 S CA 0.920 59.009 58.200 -0.185 0.000 1.024 46 S CB -0.459 62.649 63.200 -0.154 0.000 0.861 46 S HN 0.438 nan 8.310 nan 0.000 0.456 47 C N 1.441 120.686 119.300 -0.092 0.000 2.425 47 C HA -0.069 4.393 4.460 0.003 0.000 0.277 47 C C 2.962 177.888 174.990 -0.107 0.000 1.280 47 C CA 1.116 60.113 59.018 -0.034 0.000 1.744 47 C CB -1.725 26.076 27.740 0.102 0.000 1.989 47 C HN 0.619 nan 8.230 nan 0.000 0.491 48 T N 0.861 115.276 114.554 -0.232 0.000 2.684 48 T HA -0.157 4.195 4.350 0.003 0.000 0.267 48 T C 1.824 176.353 174.700 -0.285 0.000 1.036 48 T CA 1.771 63.681 62.100 -0.316 0.000 1.148 48 T CB -0.331 68.160 68.868 -0.629 0.000 0.863 48 T HN 0.378 nan 8.240 nan 0.000 0.436 49 V N 1.266 120.984 119.914 -0.327 0.000 2.307 49 V HA -0.075 4.047 4.120 0.003 0.000 0.245 49 V C 2.501 178.465 176.094 -0.216 0.000 1.045 49 V CA 1.306 63.459 62.300 -0.246 0.000 1.024 49 V CB -0.695 30.997 31.823 -0.219 0.000 0.651 49 V HN 0.407 nan 8.190 nan 0.000 0.449 50 L N 0.255 121.366 121.223 -0.187 0.000 1.989 50 L HA -0.239 4.103 4.340 0.003 0.000 0.211 50 L C 2.810 179.598 176.870 -0.138 0.000 1.071 50 L CA 2.088 56.837 54.840 -0.152 0.000 0.749 50 L CB -0.875 41.143 42.059 -0.069 0.000 0.890 50 L HN 0.485 nan 8.230 nan 0.000 0.431 51 S N 0.464 116.109 115.700 -0.092 0.000 2.380 51 S HA -0.264 4.208 4.470 0.003 0.000 0.229 51 S C 2.012 176.557 174.600 -0.092 0.000 1.050 51 S CA 1.868 60.031 58.200 -0.062 0.000 1.100 51 S CB -0.528 62.644 63.200 -0.047 0.000 0.984 51 S HN 0.343 nan 8.310 nan 0.000 0.434 52 L N 0.656 121.806 121.223 -0.121 0.000 2.191 52 L HA -0.014 4.328 4.340 0.003 0.000 0.212 52 L C 2.329 179.100 176.870 -0.164 0.000 1.103 52 L CA 0.893 55.664 54.840 -0.114 0.000 0.769 52 L CB -0.426 41.574 42.059 -0.099 0.000 0.908 52 L HN 0.373 nan 8.230 nan 0.000 0.438 53 L N -0.713 120.339 121.223 -0.285 0.000 2.478 53 L HA 0.066 4.408 4.340 0.003 0.000 0.223 53 L C 1.514 178.157 176.870 -0.379 0.000 1.140 53 L CA 0.704 55.235 54.840 -0.514 0.000 0.842 53 L CB -0.336 41.061 42.059 -1.104 0.000 0.953 53 L HN 0.499 nan 8.230 nan 0.000 0.452 54 G N -0.265 108.444 108.800 -0.153 0.000 2.159 54 G HA2 -0.204 3.758 3.960 0.003 0.000 0.227 54 G HA3 -0.204 3.758 3.960 0.003 0.000 0.227 54 G C 0.244 175.220 174.900 0.126 0.000 0.986 54 G CA -0.129 44.977 45.100 0.011 0.000 0.651 54 G HN 0.429 nan 8.290 nan 0.000 0.523 55 A N 0.957 123.866 122.820 0.148 0.000 2.269 55 A HA 0.736 5.058 4.320 0.003 0.000 0.302 55 A C -1.809 175.848 177.584 0.121 0.000 1.266 55 A CA -1.287 50.888 52.037 0.230 0.000 0.894 55 A CB 0.487 19.707 19.000 0.366 0.000 1.147 55 A HN 0.111 nan 8.150 nan 0.000 0.537 56 P HA 0.220 nan 4.420 nan 0.000 0.262 56 P C -0.210 177.159 177.300 0.115 0.000 1.182 56 P CA 0.184 63.343 63.100 0.097 0.000 0.761 56 P CB 0.119 31.875 31.700 0.094 0.000 0.795 57 C N 1.510 120.871 119.300 0.103 0.000 3.288 57 C HA 0.947 5.409 4.460 0.003 0.000 0.318 57 C C -1.065 173.985 174.990 0.100 0.000 1.356 57 C CA -0.968 58.112 59.018 0.104 0.000 1.359 57 C CB 1.306 29.085 27.740 0.066 0.000 1.688 57 C HN 0.650 nan 8.230 nan 0.000 0.467 58 A N 0.737 123.608 122.820 0.085 0.000 2.515 58 A HA 0.842 5.164 4.320 0.003 0.000 0.298 58 A C -1.409 176.186 177.584 0.018 0.000 1.059 58 A CA -0.290 51.784 52.037 0.061 0.000 0.698 58 A CB 1.315 20.407 19.000 0.153 0.000 1.289 58 A HN 1.732 nan 8.150 nan 0.000 0.404 59 F N 1.859 121.676 119.950 -0.221 0.000 2.422 59 F HA 0.769 5.297 4.527 0.002 0.000 0.333 59 F C -0.249 175.405 175.800 -0.242 0.000 1.095 59 F CA -0.986 56.855 58.000 -0.266 0.000 1.038 59 F CB 1.649 40.349 39.000 -0.499 0.000 1.156 59 F HN 0.582 nan 8.300 nan 0.000 0.483 60 M N 6.057 124.975 119.600 -1.137 0.000 2.151 60 M HA 0.691 5.173 4.480 0.003 0.000 0.290 60 M C -0.998 174.480 176.300 -1.371 0.000 0.965 60 M CA -0.036 54.655 55.300 -1.015 0.000 0.930 60 M CB 1.314 33.629 32.600 -0.475 0.000 1.560 60 M HN 0.846 nan 8.290 nan 0.000 0.438 61 G N 1.590 109.699 108.800 -1.151 0.000 2.495 61 G HA2 0.438 4.400 3.960 0.003 0.000 0.294 61 G HA3 0.438 4.400 3.960 0.003 0.000 0.294 61 G C -1.828 172.890 174.900 -0.304 0.000 1.397 61 G CA -0.727 44.023 45.100 -0.583 0.000 0.790 61 G HN 0.582 nan 8.290 nan 0.000 0.486 62 S N 0.036 115.645 115.700 -0.153 0.000 2.580 62 S HA 0.713 5.185 4.470 0.003 0.000 0.274 62 S C 0.052 174.581 174.600 -0.118 0.000 1.329 62 S CA 0.005 58.122 58.200 -0.137 0.000 1.036 62 S CB 0.620 63.777 63.200 -0.073 0.000 0.919 62 S HN 0.453 nan 8.310 nan 0.000 0.515 63 M N 2.120 121.600 119.600 -0.200 0.000 2.322 63 M HA 0.413 4.895 4.480 0.003 0.000 0.285 63 M C -1.018 175.360 176.300 0.130 0.000 1.119 63 M CA -0.566 54.646 55.300 -0.146 0.000 0.953 63 M CB 2.182 34.443 32.600 -0.566 0.000 1.701 63 M HN 0.666 nan 8.290 nan 0.000 0.479 64 A N 3.856 126.806 122.820 0.217 0.000 2.301 64 A HA 0.863 5.185 4.320 0.003 0.000 0.312 64 A C -2.626 175.175 177.584 0.361 0.000 1.182 64 A CA -1.464 50.743 52.037 0.282 0.000 0.826 64 A CB 0.102 19.198 19.000 0.159 0.000 1.134 64 A HN 0.400 nan 8.150 nan 0.000 0.501 65 P HA 0.453 nan 4.420 nan 0.000 0.268 65 P C 0.473 177.826 177.300 0.088 0.000 1.205 65 P CA 0.659 63.842 63.100 0.138 0.000 0.771 65 P CB 1.031 32.706 31.700 -0.042 0.000 0.858 66 G N 0.968 109.798 108.800 0.051 0.000 2.315 66 G HA2 0.066 4.028 3.960 0.003 0.000 0.294 66 G HA3 0.066 4.028 3.960 0.003 0.000 0.294 66 G C -0.236 174.660 174.900 -0.007 0.000 1.300 66 G CA -0.488 44.614 45.100 0.002 0.000 0.843 66 G HN 0.469 nan 8.290 nan 0.000 0.527 67 H N -1.004 118.149 119.070 0.139 0.000 2.470 67 H HA 0.089 4.647 4.556 0.003 0.000 0.289 67 H C 2.589 178.059 175.328 0.237 0.000 1.033 67 H CA 1.614 57.762 56.048 0.167 0.000 1.331 67 H CB 0.196 30.045 29.762 0.144 0.000 1.414 67 H HN 0.223 nan 8.280 nan 0.000 0.545 68 V N 0.890 120.995 119.914 0.319 0.000 2.223 68 V HA -0.287 3.835 4.120 0.003 0.000 0.244 68 V C 2.686 178.976 176.094 0.326 0.000 1.045 68 V CA 1.740 64.208 62.300 0.281 0.000 1.000 68 V CB -1.218 30.694 31.823 0.148 0.000 0.635 68 V HN 0.568 nan 8.190 nan 0.000 0.445 69 A N 0.280 123.263 122.820 0.272 0.000 1.915 69 A HA -0.369 3.953 4.320 0.003 0.000 0.220 69 A C 1.954 179.728 177.584 0.316 0.000 1.198 69 A CA 2.550 54.779 52.037 0.320 0.000 0.647 69 A CB -0.965 18.282 19.000 0.412 0.000 0.825 69 A HN 0.594 nan 8.150 nan 0.000 0.456 70 D N -1.400 119.160 120.400 0.266 0.000 2.123 70 D HA -0.158 4.484 4.640 0.003 0.000 0.196 70 D C 1.609 178.064 176.300 0.258 0.000 0.992 70 D CA 1.629 55.766 54.000 0.228 0.000 0.833 70 D CB -0.454 40.459 40.800 0.189 0.000 0.954 70 D HN 0.588 nan 8.370 nan 0.000 0.455 71 F N 1.012 121.072 119.950 0.183 0.000 2.163 71 F HA -0.050 4.479 4.527 0.003 0.000 0.297 71 F C 2.030 177.895 175.800 0.109 0.000 1.094 71 F CA 0.883 58.986 58.000 0.172 0.000 1.290 71 F CB -0.279 38.882 39.000 0.269 0.000 1.017 71 F HN -0.127 nan 8.300 nan 0.000 0.483 72 L N -0.082 121.140 121.223 -0.001 0.000 1.970 72 L HA -0.241 4.101 4.340 0.003 0.000 0.212 72 L C 2.466 179.242 176.870 -0.157 0.000 1.071 72 L CA 1.488 56.196 54.840 -0.219 0.000 0.751 72 L CB -1.147 40.911 42.059 -0.001 0.000 0.889 72 L HN 0.029 nan 8.230 nan 0.000 0.432 73 V N 0.283 120.289 119.914 0.153 0.000 2.324 73 V HA -0.345 3.777 4.120 0.003 0.000 0.250 73 V C 2.738 178.924 176.094 0.153 0.000 1.060 73 V CA 1.942 64.422 62.300 0.300 0.000 1.042 73 V CB -1.085 30.946 31.823 0.346 0.000 0.650 73 V HN 0.528 nan 8.190 nan 0.000 0.450 74 A N -0.323 122.517 122.820 0.034 0.000 2.015 74 A HA -0.272 4.050 4.320 0.003 0.000 0.219 74 A C 2.010 179.543 177.584 -0.086 0.000 1.163 74 A CA 2.073 54.107 52.037 -0.005 0.000 0.646 74 A CB -0.566 18.433 19.000 -0.000 0.000 0.806 74 A HN 0.617 nan 8.150 nan 0.000 0.448 75 D N -1.361 118.888 120.400 -0.252 0.000 2.091 75 D HA -0.085 4.557 4.640 0.003 0.000 0.199 75 D C 1.615 177.811 176.300 -0.173 0.000 0.980 75 D CA 1.056 54.868 54.000 -0.315 0.000 0.831 75 D CB -0.279 40.172 40.800 -0.582 0.000 0.987 75 D HN 0.441 nan 8.370 nan 0.000 0.460 76 F N 0.684 120.539 119.950 -0.158 0.000 2.085 76 F HA -0.259 4.269 4.527 0.002 0.000 0.299 76 F C 2.575 178.340 175.800 -0.060 0.000 1.096 76 F CA 1.336 59.269 58.000 -0.112 0.000 1.227 76 F CB -0.067 38.885 39.000 -0.081 0.000 0.983 76 F HN -0.056 nan 8.300 nan 0.000 0.482 77 R N -0.346 120.254 120.500 0.167 0.000 2.090 77 R HA -0.056 4.286 4.340 0.003 0.000 0.228 77 R C 2.137 178.467 176.300 0.051 0.000 1.110 77 R CA 0.720 56.879 56.100 0.098 0.000 0.973 77 R CB -0.373 29.979 30.300 0.086 0.000 0.869 77 R HN 0.257 nan 8.270 nan 0.000 0.440 78 R N 0.342 120.854 120.500 0.021 0.000 2.159 78 R HA -0.055 4.287 4.340 0.003 0.000 0.237 78 R C 1.738 178.041 176.300 0.004 0.000 1.131 78 R CA 1.037 57.139 56.100 0.003 0.000 0.982 78 R CB 0.018 30.305 30.300 -0.023 0.000 0.868 78 R HN 0.091 nan 8.270 nan 0.000 0.453 79 R N -0.753 119.753 120.500 0.011 0.000 2.334 79 R HA 0.085 4.427 4.340 0.003 0.000 0.216 79 R C 0.794 177.112 176.300 0.029 0.000 0.905 79 R CA 0.664 56.768 56.100 0.005 0.000 1.064 79 R CB 0.806 31.094 30.300 -0.020 0.000 1.046 79 R HN 0.391 nan 8.270 nan 0.000 0.508 80 G N 1.510 110.338 108.800 0.046 0.000 2.198 80 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 80 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 80 G C 0.090 175.027 174.900 0.061 0.000 1.025 80 G CA 0.318 45.447 45.100 0.049 0.000 0.769 80 G HN 0.135 nan 8.290 nan 0.000 0.507 81 V N 1.202 121.171 119.914 0.092 0.000 2.461 81 V HA 0.297 4.419 4.120 0.003 0.000 0.275 81 V C 0.765 176.871 176.094 0.021 0.000 1.047 81 V CA -0.679 61.671 62.300 0.083 0.000 0.955 81 V CB 1.747 33.682 31.823 0.186 0.000 0.988 81 V HN 0.466 nan 8.190 nan 0.000 0.471 82 D N 4.181 124.590 120.400 0.014 0.000 2.371 82 D HA 0.056 4.698 4.640 0.003 0.000 0.256 82 D C 0.508 176.767 176.300 -0.068 0.000 1.193 82 D CA -0.070 53.934 54.000 0.007 0.000 0.881 82 D CB 1.777 42.611 40.800 0.058 0.000 1.143 82 D HN 0.324 nan 8.370 nan 0.000 0.473 83 V N 3.477 123.352 119.914 -0.066 0.000 3.621 83 V HA -0.097 4.025 4.120 0.003 0.000 0.285 83 V C 2.387 178.474 176.094 -0.010 0.000 1.346 83 V CA 0.612 62.845 62.300 -0.111 0.000 1.104 83 V CB -0.238 31.557 31.823 -0.047 0.000 0.913 83 V HN 0.686 nan 8.190 nan 0.000 0.432 84 S N 0.951 116.666 115.700 0.025 0.000 2.402 84 S HA -0.318 4.154 4.470 0.003 0.000 0.233 84 S C 1.737 176.363 174.600 0.044 0.000 1.030 84 S CA 1.920 60.154 58.200 0.057 0.000 1.003 84 S CB -0.266 62.965 63.200 0.051 0.000 0.813 84 S HN 0.536 nan 8.310 nan 0.000 0.477 85 Q N 0.598 120.395 119.800 -0.004 0.000 2.320 85 Q HA 0.400 4.742 4.340 0.003 0.000 0.201 85 Q C -0.243 175.678 176.000 -0.132 0.000 0.910 85 Q CA -0.130 55.654 55.803 -0.031 0.000 0.946 85 Q CB 0.351 29.084 28.738 -0.007 0.000 1.062 85 Q HN 0.474 nan 8.270 nan 0.000 0.503 86 V N 1.066 120.871 119.914 -0.182 0.000 2.740 86 V HA 0.199 4.320 4.120 0.003 0.000 0.303 86 V C 0.256 176.144 176.094 -0.344 0.000 1.054 86 V CA 0.008 62.084 62.300 -0.374 0.000 1.106 86 V CB 1.073 32.548 31.823 -0.580 0.000 0.957 86 V HN 0.256 nan 8.190 nan 0.000 0.486 87 A N 5.650 128.259 122.820 -0.351 0.000 2.621 87 A HA 0.442 4.763 4.320 0.003 0.000 0.329 87 A C -0.593 176.874 177.584 -0.195 0.000 1.458 87 A CA -0.581 51.345 52.037 -0.185 0.000 1.052 87 A CB -0.307 18.622 19.000 -0.119 0.000 1.142 87 A HN 0.801 nan 8.150 nan 0.000 0.523 88 W N 1.855 123.163 121.300 0.013 0.000 2.210 88 W HA 0.323 4.986 4.660 0.005 0.000 0.330 88 W C 0.667 177.196 176.519 0.017 0.000 1.334 88 W CA 0.044 57.403 57.345 0.023 0.000 1.227 88 W CB 0.640 30.114 29.460 0.023 0.000 1.178 88 W HN 0.536 nan 8.180 nan 0.000 0.560 89 Q N 1.153 121.108 119.800 0.258 0.000 2.427 89 Q HA 0.479 4.821 4.340 0.003 0.000 0.232 89 Q C 0.368 176.458 176.000 0.149 0.000 1.018 89 Q CA -0.500 55.394 55.803 0.153 0.000 0.965 89 Q CB 1.340 30.134 28.738 0.094 0.000 1.232 89 Q HN 0.493 nan 8.270 nan 0.000 0.510 90 S N -0.947 114.810 115.700 0.095 0.000 3.186 90 S HA 0.179 4.651 4.470 0.003 0.000 0.253 90 S C 0.068 174.705 174.600 0.061 0.000 1.071 90 S CA -0.143 58.102 58.200 0.074 0.000 0.796 90 S CB 0.540 63.772 63.200 0.054 0.000 0.818 90 S HN 0.261 nan 8.310 nan 0.000 0.498 91 K N 1.996 122.426 120.400 0.050 0.000 2.270 91 K HA 0.507 4.829 4.320 0.003 0.000 0.276 91 K C 0.466 177.092 176.600 0.042 0.000 1.023 91 K CA 0.533 56.844 56.287 0.041 0.000 0.955 91 K CB 0.338 32.856 32.500 0.030 0.000 0.975 91 K HN 0.494 nan 8.250 nan 0.000 0.471 92 G N 2.307 111.130 108.800 0.039 0.000 2.758 92 G HA2 -0.161 3.801 3.960 0.003 0.000 0.686 92 G HA3 -0.161 3.801 3.960 0.003 0.000 0.686 92 G C -1.203 173.728 174.900 0.051 0.000 1.389 92 G CA -0.845 44.275 45.100 0.034 0.000 0.845 92 G HN 0.624 nan 8.290 nan 0.000 0.572 93 D N -0.422 120.006 120.400 0.048 0.000 2.467 93 D HA 0.648 5.290 4.640 0.003 0.000 0.245 93 D C 0.980 177.310 176.300 0.050 0.000 1.038 93 D CA 0.397 54.437 54.000 0.068 0.000 1.038 93 D CB 1.277 42.129 40.800 0.086 0.000 1.278 93 D HN 0.876 nan 8.370 nan 0.000 0.564 94 T N -1.491 113.103 114.554 0.067 0.000 2.901 94 T HA 0.362 4.714 4.350 0.003 0.000 0.301 94 T C -2.470 172.239 174.700 0.015 0.000 1.012 94 T CA -1.232 60.897 62.100 0.047 0.000 1.135 94 T CB 0.621 69.531 68.868 0.070 0.000 0.936 94 T HN -0.027 nan 8.240 nan 0.000 0.539 95 P HA 0.314 nan 4.420 nan 0.000 0.272 95 P C -0.569 176.718 177.300 -0.021 0.000 1.223 95 P CA -0.363 62.706 63.100 -0.050 0.000 0.784 95 P CB 0.615 32.278 31.700 -0.063 0.000 0.923 96 S N -0.279 115.427 115.700 0.011 0.000 2.607 96 S HA 0.853 5.325 4.470 0.003 0.000 0.273 96 S C -1.092 173.509 174.600 0.002 0.000 1.148 96 S CA -0.707 57.473 58.200 -0.034 0.000 0.833 96 S CB 1.445 64.594 63.200 -0.084 0.000 1.130 96 S HN 0.464 nan 8.310 nan 0.000 0.470 97 S N -0.696 114.976 115.700 -0.048 0.000 2.556 97 S HA 0.672 5.144 4.470 0.003 0.000 0.271 97 S C -1.038 173.537 174.600 -0.041 0.000 1.135 97 S CA -0.932 57.257 58.200 -0.020 0.000 0.858 97 S CB 0.719 63.915 63.200 -0.008 0.000 1.114 97 S HN 0.946 nan 8.310 nan 0.000 0.468 98 C N 2.184 121.475 119.300 -0.016 0.000 2.285 98 C HA 0.672 5.134 4.460 0.003 0.000 0.335 98 C C 0.223 175.217 174.990 0.007 0.000 1.267 98 C CA -0.564 58.449 59.018 -0.010 0.000 1.762 98 C CB -1.188 26.550 27.740 -0.003 0.000 2.365 98 C HN 0.899 nan 8.230 nan 0.000 0.527 99 C N 4.811 124.116 119.300 0.008 0.000 2.322 99 C HA 0.592 5.053 4.460 0.003 0.000 0.324 99 C C 0.049 175.058 174.990 0.031 0.000 1.284 99 C CA -0.685 58.345 59.018 0.019 0.000 1.606 99 C CB -0.471 27.274 27.740 0.009 0.000 2.251 99 C HN 0.754 nan 8.230 nan 0.000 0.502 100 I N 3.612 124.215 120.570 0.054 0.000 2.336 100 I HA 0.427 4.599 4.170 0.003 0.000 0.292 100 I C -0.340 175.818 176.117 0.068 0.000 0.991 100 I CA -0.155 61.186 61.300 0.069 0.000 1.227 100 I CB 0.936 39.001 38.000 0.108 0.000 1.366 100 I HN 0.545 nan 8.210 nan 0.000 0.466 101 I N 6.144 126.741 120.570 0.046 0.000 2.355 101 I HA 0.200 4.372 4.170 0.003 0.000 0.288 101 I C -0.017 176.123 176.117 0.038 0.000 0.999 101 I CA -0.568 60.749 61.300 0.028 0.000 1.163 101 I CB 1.277 39.277 38.000 0.001 0.000 1.316 101 I HN 0.508 nan 8.210 nan 0.000 0.454 102 N N 6.094 124.823 118.700 0.047 0.000 2.399 102 N HA 0.024 4.766 4.740 0.003 0.000 0.259 102 N C 0.604 176.127 175.510 0.022 0.000 1.160 102 N CA 0.481 53.563 53.050 0.053 0.000 0.946 102 N CB 0.497 39.022 38.487 0.064 0.000 1.156 102 N HN 0.565 nan 8.380 nan 0.000 0.489 103 N N 1.746 120.456 118.700 0.018 0.000 2.512 103 N HA -0.119 4.623 4.740 0.003 0.000 0.183 103 N C 0.765 176.278 175.510 0.004 0.000 1.073 103 N CA 0.562 53.615 53.050 0.005 0.000 0.911 103 N CB 0.314 38.802 38.487 0.003 0.000 0.964 103 N HN 0.582 nan 8.380 nan 0.000 0.447 104 S N -0.232 115.474 115.700 0.011 0.000 2.593 104 S HA 0.026 4.498 4.470 0.003 0.000 0.217 104 S C 0.710 175.312 174.600 0.004 0.000 0.966 104 S CA 0.206 58.411 58.200 0.009 0.000 0.914 104 S CB -0.239 62.970 63.200 0.015 0.000 0.776 104 S HN 0.596 nan 8.310 nan 0.000 0.523 105 N N -1.771 116.929 118.700 -0.000 0.000 2.002 105 N HA 0.132 4.874 4.740 0.003 0.000 0.222 105 N C 0.995 176.495 175.510 -0.015 0.000 1.396 105 N CA -0.024 53.021 53.050 -0.007 0.000 0.725 105 N CB -0.295 38.186 38.487 -0.009 0.000 1.183 105 N HN 0.397 nan 8.380 nan 0.000 0.540 106 G N 1.397 110.188 108.800 -0.016 0.000 2.200 106 G HA2 -0.354 3.608 3.960 0.003 0.000 0.268 106 G HA3 -0.354 3.608 3.960 0.003 0.000 0.268 106 G C -0.123 174.758 174.900 -0.032 0.000 0.986 106 G CA 0.512 45.597 45.100 -0.026 0.000 0.677 106 G HN 0.502 nan 8.290 nan 0.000 0.532 107 N N 0.623 119.305 118.700 -0.031 0.000 2.353 107 N HA 0.252 4.994 4.740 0.003 0.000 0.248 107 N C 0.707 176.196 175.510 -0.035 0.000 1.240 107 N CA 0.523 53.545 53.050 -0.048 0.000 0.862 107 N CB 0.444 38.886 38.487 -0.074 0.000 1.086 107 N HN 0.723 nan 8.380 nan 0.000 0.453 108 R N 0.388 120.862 120.500 -0.042 0.000 2.561 108 R HA 0.454 4.796 4.340 0.003 0.000 0.297 108 R C -1.532 174.755 176.300 -0.022 0.000 0.969 108 R CA -0.421 55.667 56.100 -0.020 0.000 0.879 108 R CB 0.390 30.676 30.300 -0.024 0.000 1.178 108 R HN 0.343 nan 8.270 nan 0.000 0.445 109 T N 5.167 119.733 114.554 0.020 0.000 2.786 109 T HA 0.508 4.860 4.350 0.003 0.000 0.283 109 T C 0.102 174.834 174.700 0.052 0.000 0.992 109 T CA -0.473 61.649 62.100 0.037 0.000 0.954 109 T CB 1.029 69.975 68.868 0.129 0.000 0.934 109 T HN 0.518 nan 8.240 nan 0.000 0.440 110 I N 3.048 123.637 120.570 0.031 0.000 2.389 110 I HA 0.400 4.572 4.170 0.003 0.000 0.288 110 I C -0.513 175.622 176.117 0.029 0.000 0.999 110 I CA -0.988 60.327 61.300 0.025 0.000 1.129 110 I CB 1.789 39.795 38.000 0.009 0.000 1.288 110 I HN 0.302 nan 8.210 nan 0.000 0.444 111 V N 7.228 127.161 119.914 0.031 0.000 2.350 111 V HA 0.339 4.461 4.120 0.003 0.000 0.276 111 V C -0.275 175.838 176.094 0.031 0.000 1.028 111 V CA -0.614 61.705 62.300 0.032 0.000 0.860 111 V CB 1.461 33.303 31.823 0.032 0.000 0.990 111 V HN 0.440 nan 8.190 nan 0.000 0.453 112 L N 4.745 125.988 121.223 0.034 0.000 2.296 112 L HA 0.587 4.929 4.340 0.003 0.000 0.286 112 L C -0.262 176.652 176.870 0.074 0.000 1.023 112 L CA -0.275 54.587 54.840 0.036 0.000 0.812 112 L CB 1.185 43.250 42.059 0.009 0.000 1.223 112 L HN 0.718 nan 8.230 nan 0.000 0.421 113 H N 3.488 122.544 119.070 -0.023 0.000 2.908 113 H HA 0.307 4.865 4.556 0.003 0.000 0.269 113 H C -1.080 174.238 175.328 -0.017 0.000 1.303 113 H CA -0.430 55.607 56.048 -0.019 0.000 1.341 113 H CB 0.080 29.827 29.762 -0.025 0.000 1.519 113 H HN 0.628 nan 8.280 nan 0.000 0.505 114 D N 4.249 124.510 120.400 -0.232 0.000 2.393 114 D HA 0.045 4.687 4.640 0.003 0.000 0.232 114 D C 0.250 176.328 176.300 -0.370 0.000 1.192 114 D CA -0.120 53.738 54.000 -0.237 0.000 0.882 114 D CB 0.355 41.088 40.800 -0.112 0.000 1.038 114 D HN 0.724 nan 8.370 nan 0.000 0.499 115 T N 0.342 114.646 114.554 -0.417 0.000 2.663 115 T HA -0.000 4.352 4.350 0.003 0.000 0.325 115 T C 1.654 176.264 174.700 -0.149 0.000 1.059 115 T CA 0.147 62.062 62.100 -0.308 0.000 1.039 115 T CB 0.623 69.387 68.868 -0.173 0.000 0.996 115 T HN 0.273 nan 8.240 nan 0.000 0.539 116 S N 0.504 116.154 115.700 -0.084 0.000 2.406 116 S HA -0.031 4.441 4.470 0.003 0.000 0.228 116 S C 1.040 175.619 174.600 -0.036 0.000 1.020 116 S CA 0.007 58.179 58.200 -0.047 0.000 0.965 116 S CB -0.974 62.214 63.200 -0.021 0.000 0.798 116 S HN 0.802 nan 8.310 nan 0.000 0.488 117 L N 3.206 124.412 121.223 -0.028 0.000 4.422 117 L HA -0.050 4.292 4.340 0.003 0.000 0.545 117 L C -2.451 174.408 176.870 -0.018 0.000 1.042 117 L CA -0.046 54.786 54.840 -0.013 0.000 0.533 117 L CB -0.586 41.467 42.059 -0.011 0.000 0.674 117 L HN 0.168 nan 8.230 nan 0.000 1.072 118 P HA 0.118 nan 4.420 nan 0.000 0.268 118 P C -0.925 176.357 177.300 -0.030 0.000 1.205 118 P CA -0.226 62.864 63.100 -0.017 0.000 0.771 118 P CB 0.422 32.118 31.700 -0.007 0.000 0.858 119 D N 0.933 121.310 120.400 -0.039 0.000 2.344 119 D HA 0.093 4.735 4.640 0.003 0.000 0.244 119 D C 0.289 176.550 176.300 -0.065 0.000 1.134 119 D CA -0.246 53.721 54.000 -0.055 0.000 0.930 119 D CB 0.562 41.327 40.800 -0.059 0.000 1.175 119 D HN 0.006 nan 8.370 nan 0.000 0.437 120 V N 1.239 121.097 119.914 -0.094 0.000 2.788 120 V HA 0.110 4.232 4.120 0.003 0.000 0.307 120 V C 0.803 176.847 176.094 -0.083 0.000 1.069 120 V CA 0.413 62.651 62.300 -0.103 0.000 1.173 120 V CB 0.792 32.517 31.823 -0.162 0.000 0.925 120 V HN 0.687 nan 8.190 nan 0.000 0.492 121 S N 3.295 118.967 115.700 -0.047 0.000 2.638 121 S HA 0.728 5.200 4.470 0.003 0.000 0.302 121 S C 0.931 175.541 174.600 0.017 0.000 1.096 121 S CA -0.194 57.992 58.200 -0.025 0.000 0.953 121 S CB 1.944 65.137 63.200 -0.012 0.000 1.107 121 S HN 1.034 nan 8.310 nan 0.000 0.503 122 A N 1.774 124.606 122.820 0.021 0.000 1.927 122 A HA -0.081 4.241 4.320 0.003 0.000 0.220 122 A C 2.135 179.769 177.584 0.084 0.000 1.185 122 A CA 2.654 54.735 52.037 0.073 0.000 0.639 122 A CB -2.149 16.874 19.000 0.038 0.000 0.820 122 A HN 0.961 nan 8.150 nan 0.000 0.451 123 T N 0.608 115.187 114.554 0.042 0.000 2.597 123 T HA -0.201 4.151 4.350 0.003 0.000 0.267 123 T C 1.505 176.228 174.700 0.038 0.000 1.053 123 T CA 1.624 63.742 62.100 0.029 0.000 1.165 123 T CB -0.633 68.245 68.868 0.017 0.000 0.863 123 T HN 0.559 nan 8.240 nan 0.000 0.427 124 D N 0.382 120.809 120.400 0.046 0.000 2.149 124 D HA -0.075 4.567 4.640 0.003 0.000 0.198 124 D C 1.805 178.165 176.300 0.100 0.000 0.990 124 D CA 0.855 54.885 54.000 0.049 0.000 0.839 124 D CB -0.417 40.398 40.800 0.025 0.000 0.948 124 D HN 0.301 nan 8.370 nan 0.000 0.460 125 F N 1.807 121.724 119.950 -0.055 0.000 2.128 125 F HA -0.090 4.439 4.527 0.003 0.000 0.295 125 F C 2.234 178.016 175.800 -0.032 0.000 1.100 125 F CA 0.980 58.947 58.000 -0.055 0.000 1.260 125 F CB -0.402 38.555 39.000 -0.072 0.000 1.009 125 F HN -0.223 nan 8.300 nan 0.000 0.476 126 E N 0.723 120.859 120.200 -0.106 0.000 2.394 126 E HA -0.259 4.093 4.350 0.003 0.000 0.202 126 E C 1.556 178.054 176.600 -0.170 0.000 1.029 126 E CA 1.070 57.361 56.400 -0.182 0.000 0.855 126 E CB -0.444 29.217 29.700 -0.065 0.000 0.770 126 E HN 0.357 nan 8.360 nan 0.000 0.527 127 K N -0.386 119.939 120.400 -0.125 0.000 2.437 127 K HA 0.148 4.470 4.320 0.003 0.000 0.205 127 K C -0.960 175.590 176.600 -0.084 0.000 1.026 127 K CA -0.113 56.127 56.287 -0.078 0.000 1.153 127 K CB 0.534 33.017 32.500 -0.029 0.000 0.863 127 K HN -0.088 nan 8.250 nan 0.000 0.502 128 V N 1.365 121.186 119.914 -0.155 0.000 2.459 128 V HA 0.091 4.213 4.120 0.003 0.000 0.295 128 V C -0.430 175.596 176.094 -0.113 0.000 1.029 128 V CA -1.096 61.148 62.300 -0.093 0.000 0.874 128 V CB 1.540 33.346 31.823 -0.029 0.000 0.985 128 V HN 0.110 nan 8.190 nan 0.000 0.438 129 D N 3.768 124.111 120.400 -0.095 0.000 2.416 129 D HA 0.158 4.800 4.640 0.003 0.000 0.240 129 D C 1.043 177.209 176.300 -0.224 0.000 1.250 129 D CA 0.102 54.015 54.000 -0.146 0.000 0.967 129 D CB 0.477 41.184 40.800 -0.154 0.000 1.059 129 D HN 0.496 nan 8.370 nan 0.000 0.512 130 L N 2.613 123.735 121.223 -0.167 0.000 2.549 130 L HA -0.089 4.253 4.340 0.003 0.000 0.229 130 L C 2.322 179.072 176.870 -0.200 0.000 1.158 130 L CA 1.029 55.772 54.840 -0.162 0.000 0.842 130 L CB -0.754 41.050 42.059 -0.424 0.000 0.952 130 L HN 0.465 nan 8.230 nan 0.000 0.452 131 T N -2.533 111.921 114.554 -0.167 0.000 2.951 131 T HA -0.204 4.148 4.350 0.003 0.000 0.268 131 T C 1.669 176.276 174.700 -0.154 0.000 1.073 131 T CA 0.920 62.971 62.100 -0.081 0.000 1.134 131 T CB -0.206 68.640 68.868 -0.036 0.000 0.884 131 T HN 0.591 nan 8.240 nan 0.000 0.479 132 Q N -0.204 119.375 119.800 -0.368 0.000 2.435 132 Q HA 0.165 4.507 4.340 0.003 0.000 0.207 132 Q C -0.463 175.368 176.000 -0.281 0.000 0.956 132 Q CA 0.175 55.737 55.803 -0.400 0.000 0.917 132 Q CB -0.301 28.090 28.738 -0.578 0.000 0.997 132 Q HN 0.492 nan 8.270 nan 0.000 0.497 133 F N 1.943 121.901 119.950 0.012 0.000 2.411 133 F HA 0.301 4.830 4.527 0.004 0.000 0.352 133 F C 1.119 176.952 175.800 0.055 0.000 1.123 133 F CA -1.825 56.198 58.000 0.039 0.000 1.044 133 F CB 1.644 40.663 39.000 0.031 0.000 1.135 133 F HN -0.054 nan 8.300 nan 0.000 0.461 134 K N 3.259 123.841 120.400 0.303 0.000 2.116 134 K HA -0.029 4.293 4.320 0.003 0.000 0.203 134 K C -0.059 176.699 176.600 0.264 0.000 1.052 134 K CA 0.930 57.355 56.287 0.229 0.000 0.952 134 K CB 0.376 33.000 32.500 0.207 0.000 0.729 134 K HN 0.549 nan 8.250 nan 0.000 0.446 135 W N 0.654 122.016 121.300 0.102 0.000 3.138 135 W HA 0.485 5.138 4.660 -0.012 0.000 0.331 135 W C -1.962 174.564 176.519 0.013 0.000 1.166 135 W CA -1.158 56.224 57.345 0.063 0.000 1.212 135 W CB 1.412 30.907 29.460 0.059 0.000 1.399 135 W HN -0.153 nan 8.180 nan 0.000 0.514 136 I N 4.867 125.560 120.570 0.204 0.000 2.468 136 I HA 0.056 4.228 4.170 0.003 0.000 0.284 136 I C -0.821 175.464 176.117 0.280 0.000 1.038 136 I CA -0.717 60.676 61.300 0.156 0.000 1.083 136 I CB 1.899 39.891 38.000 -0.013 0.000 1.223 136 I HN 0.326 nan 8.210 nan 0.000 0.443 137 H N 7.382 126.604 119.070 0.253 0.000 2.488 137 H HA 0.585 5.142 4.556 0.002 0.000 0.322 137 H C -1.167 174.186 175.328 0.042 0.000 1.078 137 H CA -0.185 55.995 56.048 0.220 0.000 1.260 137 H CB 1.098 30.988 29.762 0.214 0.000 1.425 137 H HN 0.439 nan 8.280 nan 0.000 0.471 138 I N 4.917 125.151 120.570 -0.560 0.000 2.389 138 I HA 0.132 4.304 4.170 0.003 0.000 0.288 138 I C -0.107 175.680 176.117 -0.550 0.000 0.999 138 I CA -0.660 60.346 61.300 -0.490 0.000 1.129 138 I CB 1.556 39.358 38.000 -0.330 0.000 1.288 138 I HN 0.670 nan 8.210 nan 0.000 0.444 139 E N 6.315 126.287 120.200 -0.380 0.000 2.052 139 E HA 0.250 4.602 4.350 0.003 0.000 0.283 139 E C 0.345 176.875 176.600 -0.117 0.000 1.071 139 E CA -0.546 55.746 56.400 -0.181 0.000 0.851 139 E CB 0.919 30.591 29.700 -0.047 0.000 1.066 139 E HN 0.799 nan 8.360 nan 0.000 0.396 140 G N 3.763 112.515 108.800 -0.080 0.000 2.187 140 G HA2 -0.045 3.917 3.960 0.003 0.000 0.239 140 G HA3 -0.045 3.917 3.960 0.003 0.000 0.239 140 G C 0.311 175.188 174.900 -0.038 0.000 1.200 140 G CA 0.190 45.261 45.100 -0.050 0.000 0.888 140 G HN 0.705 nan 8.290 nan 0.000 0.482 141 R N 1.014 121.484 120.500 -0.050 0.000 5.635 141 R HA 0.023 4.365 4.340 0.003 0.000 0.086 141 R C -0.251 176.018 176.300 -0.051 0.000 0.868 141 R CA 0.350 56.421 56.100 -0.048 0.000 0.902 141 R CB -0.261 30.001 30.300 -0.063 0.000 1.226 141 R HN 0.546 nan 8.270 nan 0.000 0.385 142 N N 1.508 120.168 118.700 -0.066 0.000 2.767 142 N HA 0.299 5.041 4.740 0.003 0.000 0.238 142 N C 0.232 175.701 175.510 -0.069 0.000 1.083 142 N CA 0.415 53.428 53.050 -0.063 0.000 0.964 142 N CB 1.301 39.749 38.487 -0.064 0.000 1.252 142 N HN 0.526 nan 8.380 nan 0.000 0.512 143 A N 2.244 125.033 122.820 -0.051 0.000 1.883 143 A HA -0.188 4.134 4.320 0.003 0.000 0.217 143 A C 2.170 179.720 177.584 -0.057 0.000 1.186 143 A CA 1.682 53.691 52.037 -0.045 0.000 0.624 143 A CB -0.835 18.162 19.000 -0.005 0.000 0.822 143 A HN 0.590 nan 8.150 nan 0.000 0.444 144 S N -0.517 115.158 115.700 -0.041 0.000 2.380 144 S HA -0.253 4.219 4.470 0.003 0.000 0.229 144 S C 1.839 176.407 174.600 -0.054 0.000 1.043 144 S CA 1.964 60.142 58.200 -0.036 0.000 1.038 144 S CB -0.296 62.889 63.200 -0.026 0.000 0.872 144 S HN 0.734 nan 8.310 nan 0.000 0.456 145 E N 0.013 120.173 120.200 -0.066 0.000 2.340 145 E HA 0.056 4.408 4.350 0.003 0.000 0.194 145 E C 2.194 178.727 176.600 -0.111 0.000 0.996 145 E CA 0.074 56.432 56.400 -0.070 0.000 0.869 145 E CB 0.125 29.790 29.700 -0.058 0.000 0.835 145 E HN 0.514 nan 8.360 nan 0.000 0.493 146 Q N -0.269 119.443 119.800 -0.148 0.000 2.187 146 Q HA -0.069 4.273 4.340 0.003 0.000 0.199 146 Q C 2.141 177.977 176.000 -0.273 0.000 0.957 146 Q CA 0.780 56.452 55.803 -0.217 0.000 0.857 146 Q CB 0.314 28.926 28.738 -0.210 0.000 0.929 146 Q HN 0.144 nan 8.270 nan 0.000 0.453 147 V N 1.287 121.028 119.914 -0.289 0.000 2.392 147 V HA -0.308 3.814 4.120 0.003 0.000 0.249 147 V C 2.095 178.004 176.094 -0.309 0.000 1.059 147 V CA 1.835 63.852 62.300 -0.473 0.000 1.051 147 V CB -0.356 31.273 31.823 -0.323 0.000 0.658 147 V HN 0.273 nan 8.190 nan 0.000 0.455 148 K N -0.595 119.714 120.400 -0.152 0.000 2.057 148 K HA -0.122 4.200 4.320 0.003 0.000 0.207 148 K C 2.159 178.762 176.600 0.006 0.000 1.049 148 K CA 1.632 57.887 56.287 -0.053 0.000 0.931 148 K CB -0.200 32.289 32.500 -0.018 0.000 0.714 148 K HN 0.411 nan 8.250 nan 0.000 0.440 149 M N 0.377 119.976 119.600 -0.003 0.000 2.213 149 M HA -0.166 4.316 4.480 0.003 0.000 0.263 149 M C 1.915 178.296 176.300 0.136 0.000 1.062 149 M CA 1.378 56.775 55.300 0.163 0.000 1.105 149 M CB -0.316 32.050 32.600 -0.391 0.000 1.385 149 M HN 0.110 nan 8.290 nan 0.000 0.417 150 L N -0.015 121.155 121.223 -0.087 0.000 2.007 150 L HA -0.206 4.136 4.340 0.003 0.000 0.205 150 L C 2.582 179.468 176.870 0.026 0.000 1.073 150 L CA 1.427 56.217 54.840 -0.083 0.000 0.744 150 L CB -0.855 41.015 42.059 -0.316 0.000 0.898 150 L HN 0.290 nan 8.230 nan 0.000 0.435 151 Q N -0.361 119.442 119.800 0.004 0.000 2.197 151 Q HA -0.300 4.042 4.340 0.003 0.000 0.211 151 Q C 2.297 178.343 176.000 0.077 0.000 0.993 151 Q CA 1.707 57.553 55.803 0.072 0.000 0.883 151 Q CB -0.350 28.422 28.738 0.058 0.000 0.916 151 Q HN 0.332 nan 8.270 nan 0.000 0.418 152 R N 0.697 121.249 120.500 0.086 0.000 2.080 152 R HA -0.165 4.177 4.340 0.003 0.000 0.236 152 R C 2.184 178.538 176.300 0.089 0.000 1.137 152 R CA 1.685 57.832 56.100 0.079 0.000 0.943 152 R CB -0.296 30.048 30.300 0.073 0.000 0.846 152 R HN 0.303 nan 8.270 nan 0.000 0.431 153 I N 1.024 121.667 120.570 0.121 0.000 2.286 153 I HA -0.278 3.894 4.170 0.003 0.000 0.248 153 I C 1.774 177.956 176.117 0.107 0.000 1.115 153 I CA 1.232 62.590 61.300 0.096 0.000 1.392 153 I CB -0.393 37.666 38.000 0.097 0.000 1.065 153 I HN 0.159 nan 8.210 nan 0.000 0.418 154 D N 1.349 121.805 120.400 0.095 0.000 2.097 154 D HA -0.162 4.480 4.640 0.003 0.000 0.195 154 D C 2.334 178.683 176.300 0.082 0.000 0.989 154 D CA 1.659 55.708 54.000 0.083 0.000 0.827 154 D CB -0.359 40.491 40.800 0.084 0.000 0.966 154 D HN 0.346 nan 8.370 nan 0.000 0.456 155 A N 0.736 123.604 122.820 0.081 0.000 1.884 155 A HA -0.310 4.012 4.320 0.003 0.000 0.219 155 A C 2.090 179.714 177.584 0.068 0.000 1.197 155 A CA 2.432 54.506 52.037 0.061 0.000 0.637 155 A CB -1.341 17.691 19.000 0.054 0.000 0.827 155 A HN 0.456 nan 8.150 nan 0.000 0.450 156 H N -0.256 118.812 119.070 -0.003 0.000 2.353 156 H HA -0.141 4.417 4.556 0.003 0.000 0.298 156 H C 2.018 177.342 175.328 -0.006 0.000 1.103 156 H CA 2.187 58.229 56.048 -0.010 0.000 1.293 156 H CB -0.307 29.448 29.762 -0.012 0.000 1.372 156 H HN 0.667 nan 8.280 nan 0.000 0.501 157 N N -1.054 117.743 118.700 0.161 0.000 2.120 157 N HA -0.149 4.593 4.740 0.003 0.000 0.188 157 N C 1.719 177.232 175.510 0.005 0.000 1.024 157 N CA 1.554 54.659 53.050 0.093 0.000 0.852 157 N CB -0.041 38.494 38.487 0.080 0.000 1.003 157 N HN 0.556 nan 8.380 nan 0.000 0.424 158 T N -0.911 113.644 114.554 0.001 0.000 2.946 158 T HA -0.073 4.279 4.350 0.003 0.000 0.271 158 T C 1.584 176.258 174.700 -0.042 0.000 1.104 158 T CA 0.852 62.944 62.100 -0.015 0.000 1.114 158 T CB -0.147 68.718 68.868 -0.005 0.000 0.867 158 T HN 0.194 nan 8.240 nan 0.000 0.513 159 R N 0.712 121.163 120.500 -0.082 0.000 2.276 159 R HA 0.186 4.528 4.340 0.003 0.000 0.196 159 R C 0.613 176.843 176.300 -0.117 0.000 0.961 159 R CA 0.320 56.352 56.100 -0.112 0.000 1.024 159 R CB 0.151 30.351 30.300 -0.167 0.000 0.940 159 R HN 0.541 nan 8.270 nan 0.000 0.480 160 Q N 0.575 120.311 119.800 -0.107 0.000 2.240 160 Q HA 0.412 4.754 4.340 0.003 0.000 0.260 160 Q C -2.475 173.503 176.000 -0.036 0.000 1.018 160 Q CA -2.488 53.268 55.803 -0.077 0.000 0.898 160 Q CB 0.557 29.256 28.738 -0.065 0.000 1.301 160 Q HN -0.133 nan 8.270 nan 0.000 0.469 161 P HA 0.133 nan 4.420 nan 0.000 0.272 161 P C -1.943 175.353 177.300 -0.007 0.000 1.240 161 P CA -1.203 61.889 63.100 -0.014 0.000 0.791 161 P CB -0.186 31.508 31.700 -0.011 0.000 0.978 162 P HA -0.190 nan 4.420 nan 0.000 0.218 162 P C 1.345 178.644 177.300 -0.000 0.000 1.146 162 P CA 1.326 64.424 63.100 -0.004 0.000 0.813 162 P CB -0.043 31.654 31.700 -0.005 0.000 0.778 163 E N -0.523 119.678 120.200 0.001 0.000 2.208 163 E HA -0.127 4.225 4.350 0.003 0.000 0.193 163 E C 0.979 177.587 176.600 0.013 0.000 0.988 163 E CA 1.019 57.422 56.400 0.005 0.000 0.828 163 E CB 0.068 29.770 29.700 0.003 0.000 0.763 163 E HN 0.305 nan 8.360 nan 0.000 0.478 164 Q N 0.368 120.177 119.800 0.015 0.000 2.141 164 Q HA 0.182 4.524 4.340 0.003 0.000 0.248 164 Q C -0.500 175.531 176.000 0.053 0.000 0.834 164 Q CA -0.070 55.753 55.803 0.033 0.000 1.096 164 Q CB 1.084 29.838 28.738 0.027 0.000 1.189 164 Q HN 0.043 nan 8.270 nan 0.000 0.471 165 K N 0.881 121.302 120.400 0.035 0.000 2.154 165 K HA 0.409 4.731 4.320 0.003 0.000 0.264 165 K C 0.069 176.684 176.600 0.024 0.000 1.008 165 K CA -0.357 55.955 56.287 0.040 0.000 0.937 165 K CB 1.401 33.906 32.500 0.008 0.000 1.002 165 K HN 0.058 nan 8.250 nan 0.000 0.469 166 I N 3.591 124.178 120.570 0.028 0.000 2.301 166 I HA 0.138 4.310 4.170 0.003 0.000 0.292 166 I C 0.428 176.452 176.117 -0.154 0.000 1.046 166 I CA -0.359 60.925 61.300 -0.025 0.000 1.282 166 I CB 0.667 38.663 38.000 -0.007 0.000 1.409 166 I HN 0.359 nan 8.210 nan 0.000 0.484 167 R N 4.662 124.980 120.500 -0.304 0.000 2.543 167 R HA 0.498 4.840 4.340 0.003 0.000 0.277 167 R C -0.857 174.894 176.300 -0.916 0.000 1.074 167 R CA -0.311 55.394 56.100 -0.658 0.000 1.076 167 R CB 1.186 30.916 30.300 -0.950 0.000 0.993 167 R HN 0.362 nan 8.270 nan 0.000 0.459 168 V N 1.772 121.258 119.914 -0.712 0.000 2.656 168 V HA 0.387 4.509 4.120 0.003 0.000 0.307 168 V C -0.478 175.527 176.094 -0.149 0.000 1.051 168 V CA -0.760 61.306 62.300 -0.390 0.000 0.893 168 V CB 2.003 33.734 31.823 -0.153 0.000 0.999 168 V HN 0.982 nan 8.190 nan 0.000 0.426 169 S N 2.884 118.704 115.700 0.201 0.000 2.542 169 S HA 0.896 5.368 4.470 0.003 0.000 0.293 169 S C -1.090 173.700 174.600 0.316 0.000 1.089 169 S CA -0.792 57.668 58.200 0.434 0.000 0.961 169 S CB 2.113 65.873 63.200 0.933 0.000 1.062 169 S HN 0.457 nan 8.310 nan 0.000 0.483 170 V N 1.568 121.635 119.914 0.256 0.000 2.735 170 V HA 0.571 4.693 4.120 0.003 0.000 0.310 170 V C -0.477 175.767 176.094 0.251 0.000 1.061 170 V CA -0.610 61.750 62.300 0.100 0.000 0.913 170 V CB 1.763 33.597 31.823 0.019 0.000 1.005 170 V HN 1.037 nan 8.190 nan 0.000 0.428 171 E N 3.238 123.530 120.200 0.153 0.000 2.171 171 E HA 0.611 4.963 4.350 0.003 0.000 0.271 171 E C -1.729 174.907 176.600 0.059 0.000 0.916 171 E CA -0.496 56.036 56.400 0.220 0.000 0.774 171 E CB 2.033 31.894 29.700 0.268 0.000 1.128 171 E HN 0.432 nan 8.360 nan 0.000 0.403 172 V N 5.690 125.621 119.914 0.028 0.000 2.266 172 V HA 0.133 4.255 4.120 0.003 0.000 0.271 172 V C 0.625 176.774 176.094 0.090 0.000 1.032 172 V CA -0.330 61.983 62.300 0.021 0.000 0.806 172 V CB 0.982 32.719 31.823 -0.143 0.000 1.052 172 V HN 0.854 nan 8.190 nan 0.000 0.449 173 E N 2.545 122.799 120.200 0.091 0.000 2.290 173 E HA 0.130 4.482 4.350 0.003 0.000 0.197 173 E C 0.300 176.937 176.600 0.062 0.000 0.948 173 E CA 0.270 56.713 56.400 0.071 0.000 0.895 173 E CB 0.613 30.341 29.700 0.047 0.000 0.865 173 E HN 0.477 nan 8.360 nan 0.000 0.486 174 K N 1.525 121.970 120.400 0.076 0.000 2.159 174 K HA 0.258 4.580 4.320 0.003 0.000 0.266 174 K C -2.579 174.091 176.600 0.117 0.000 0.975 174 K CA -2.212 54.099 56.287 0.040 0.000 0.865 174 K CB 1.430 33.933 32.500 0.006 0.000 1.087 174 K HN -0.117 nan 8.250 nan 0.000 0.446 175 P HA 0.063 nan 4.420 nan 0.000 0.259 175 P C -1.191 176.168 177.300 0.097 0.000 1.635 175 P CA -0.037 63.154 63.100 0.153 0.000 1.199 175 P CB 0.141 31.683 31.700 -0.264 0.000 1.850 176 R N 2.161 122.652 120.500 -0.014 0.000 2.512 176 R HA 0.140 4.482 4.340 0.003 0.000 0.291 176 R C 0.833 176.585 176.300 -0.912 0.000 1.097 176 R CA -0.456 55.455 56.100 -0.316 0.000 0.940 176 R CB 1.047 31.268 30.300 -0.131 0.000 1.198 176 R HN -0.008 nan 8.270 nan 0.000 0.429 177 E N 2.483 122.164 120.200 -0.865 0.000 2.097 177 E HA -0.266 4.086 4.350 0.003 0.000 0.196 177 E C 0.804 177.090 176.600 -0.523 0.000 1.000 177 E CA 1.579 57.412 56.400 -0.945 0.000 0.804 177 E CB 0.273 29.743 29.700 -0.383 0.000 0.740 177 E HN 0.750 nan 8.360 nan 0.000 0.454 178 E N 0.203 120.232 120.200 -0.285 0.000 2.147 178 E HA -0.211 4.141 4.350 0.003 0.000 0.199 178 E C 2.255 178.826 176.600 -0.048 0.000 1.005 178 E CA 1.019 57.346 56.400 -0.121 0.000 0.810 178 E CB -0.077 29.572 29.700 -0.085 0.000 0.736 178 E HN 0.253 nan 8.360 nan 0.000 0.460 179 L N -0.323 120.863 121.223 -0.061 0.000 2.240 179 L HA -0.045 4.297 4.340 0.003 0.000 0.211 179 L C 2.070 179.194 176.870 0.424 0.000 1.106 179 L CA 0.444 55.369 54.840 0.142 0.000 0.793 179 L CB -0.306 41.859 42.059 0.177 0.000 0.927 179 L HN 0.163 nan 8.230 nan 0.000 0.446 180 F N 0.942 121.034 119.950 0.237 0.000 2.664 180 F HA -0.176 4.356 4.527 0.009 0.000 0.297 180 F C 2.217 178.217 175.800 0.333 0.000 1.164 180 F CA 0.009 58.224 58.000 0.358 0.000 1.472 180 F CB -0.224 38.867 39.000 0.152 0.000 1.108 180 F HN 0.419 nan 8.300 nan 0.000 0.596 181 Q N 0.122 120.177 119.800 0.425 0.000 2.408 181 Q HA 0.047 4.389 4.340 0.003 0.000 0.205 181 Q C 1.665 177.916 176.000 0.419 0.000 0.919 181 Q CA 0.333 56.340 55.803 0.339 0.000 0.932 181 Q CB -0.179 28.704 28.738 0.242 0.000 1.058 181 Q HN 0.508 nan 8.270 nan 0.000 0.517 182 L N -0.158 121.299 121.223 0.389 0.000 2.395 182 L HA 0.055 4.397 4.340 0.003 0.000 0.218 182 L C 1.402 178.438 176.870 0.277 0.000 1.130 182 L CA 0.473 55.501 54.840 0.313 0.000 0.826 182 L CB -0.221 41.912 42.059 0.122 0.000 0.941 182 L HN 0.181 nan 8.230 nan 0.000 0.451 183 F N 0.296 120.341 119.950 0.160 0.000 2.307 183 F HA -0.150 4.374 4.527 -0.005 0.000 0.301 183 F C 2.265 178.054 175.800 -0.018 0.000 1.076 183 F CA 1.154 59.191 58.000 0.061 0.000 1.383 183 F CB -0.367 38.644 39.000 0.018 0.000 1.055 183 F HN 0.070 nan 8.300 nan 0.000 0.526 184 G N -2.041 106.826 108.800 0.111 0.000 3.181 184 G HA2 0.102 4.064 3.960 0.003 0.000 0.219 184 G HA3 0.102 4.064 3.960 0.003 0.000 0.219 184 G C -0.424 174.094 174.900 -0.637 0.000 1.182 184 G CA 0.070 44.998 45.100 -0.288 0.000 0.791 184 G HN 0.265 nan 8.290 nan 0.000 0.537 185 Y N -1.292 119.013 120.300 0.009 0.000 2.609 185 Y HA 0.619 5.171 4.550 0.003 0.000 0.342 185 Y C 0.625 176.504 175.900 -0.034 0.000 1.058 185 Y CA -0.606 57.485 58.100 -0.015 0.000 1.055 185 Y CB 1.915 40.366 38.460 -0.014 0.000 1.292 185 Y HN 0.362 nan 8.280 nan 0.000 0.476 186 G N 1.365 110.233 108.800 0.113 0.000 2.719 186 G HA2 -0.172 3.790 3.960 0.003 0.000 0.686 186 G HA3 -0.172 3.790 3.960 0.003 0.000 0.686 186 G C -0.328 174.558 174.900 -0.024 0.000 1.201 186 G CA -0.289 44.827 45.100 0.027 0.000 0.768 186 G HN 0.681 nan 8.290 nan 0.000 0.629 187 D N -0.832 119.523 120.400 -0.074 0.000 2.144 187 D HA -0.019 4.623 4.640 0.003 0.000 0.200 187 D C 1.329 177.608 176.300 -0.035 0.000 0.978 187 D CA 1.882 55.836 54.000 -0.078 0.000 0.833 187 D CB 0.264 40.966 40.800 -0.163 0.000 0.961 187 D HN 0.370 nan 8.370 nan 0.000 0.470 188 V N 1.648 121.553 119.914 -0.014 0.000 2.487 188 V HA 0.286 4.408 4.120 0.003 0.000 0.298 188 V C -0.060 175.953 176.094 -0.135 0.000 1.028 188 V CA -0.746 61.517 62.300 -0.062 0.000 0.860 188 V CB 2.553 34.378 31.823 0.003 0.000 0.991 188 V HN -0.240 nan 8.190 nan 0.000 0.427 189 V N 5.255 125.042 119.914 -0.212 0.000 2.378 189 V HA 0.496 4.618 4.120 0.003 0.000 0.288 189 V C -0.746 175.209 176.094 -0.233 0.000 1.016 189 V CA -0.416 61.781 62.300 -0.170 0.000 0.840 189 V CB 1.395 33.146 31.823 -0.120 0.000 0.994 189 V HN 0.677 nan 8.190 nan 0.000 0.431 190 F N 4.149 124.142 119.950 0.072 0.000 2.391 190 F HA 0.548 5.087 4.527 0.021 0.000 0.359 190 F C 0.180 175.994 175.800 0.022 0.000 1.122 190 F CA -0.485 57.581 58.000 0.110 0.000 1.120 190 F CB 1.682 40.789 39.000 0.178 0.000 1.142 190 F HN 0.281 nan 8.300 nan 0.000 0.483 191 V N 4.616 124.656 119.914 0.209 0.000 2.448 191 V HA 0.530 4.652 4.120 0.003 0.000 0.295 191 V C -0.157 176.042 176.094 0.175 0.000 1.025 191 V CA -0.564 61.822 62.300 0.144 0.000 0.859 191 V CB 1.645 33.569 31.823 0.169 0.000 0.988 191 V HN 0.825 nan 8.190 nan 0.000 0.431 192 S N 5.156 120.930 115.700 0.123 0.000 2.593 192 S HA 0.221 4.693 4.470 0.003 0.000 0.269 192 S C 1.202 175.804 174.600 0.004 0.000 1.334 192 S CA 0.330 58.562 58.200 0.053 0.000 1.015 192 S CB 1.042 64.252 63.200 0.017 0.000 0.912 192 S HN 0.943 nan 8.310 nan 0.000 0.541 193 K N 0.984 121.290 120.400 -0.157 0.000 2.044 193 K HA -0.265 4.057 4.320 0.003 0.000 0.210 193 K C 1.524 177.945 176.600 -0.299 0.000 1.049 193 K CA 2.272 58.267 56.287 -0.487 0.000 0.927 193 K CB -0.612 31.323 32.500 -0.941 0.000 0.713 193 K HN 0.788 nan 8.250 nan 0.000 0.443 194 D N -0.150 120.148 120.400 -0.170 0.000 2.092 194 D HA -0.154 4.488 4.640 0.003 0.000 0.193 194 D C 1.854 178.197 176.300 0.071 0.000 0.994 194 D CA 1.552 55.524 54.000 -0.045 0.000 0.828 194 D CB 0.041 40.805 40.800 -0.061 0.000 0.963 194 D HN 0.088 nan 8.370 nan 0.000 0.450 195 V N 0.816 120.770 119.914 0.066 0.000 2.332 195 V HA -0.276 3.846 4.120 0.003 0.000 0.248 195 V C 2.542 178.755 176.094 0.197 0.000 1.055 195 V CA 1.885 64.272 62.300 0.144 0.000 1.038 195 V CB -1.061 30.858 31.823 0.161 0.000 0.651 195 V HN 0.332 nan 8.190 nan 0.000 0.450 196 A N -0.181 122.759 122.820 0.200 0.000 1.873 196 A HA -0.298 4.024 4.320 0.003 0.000 0.218 196 A C 2.314 180.124 177.584 0.376 0.000 1.193 196 A CA 2.364 54.603 52.037 0.336 0.000 0.629 196 A CB -0.531 18.714 19.000 0.408 0.000 0.826 196 A HN 0.551 nan 8.150 nan 0.000 0.447 197 K N -1.543 119.015 120.400 0.264 0.000 2.026 197 K HA -0.181 4.141 4.320 0.003 0.000 0.208 197 K C 1.919 178.609 176.600 0.151 0.000 1.048 197 K CA 1.731 58.146 56.287 0.213 0.000 0.929 197 K CB -0.366 32.212 32.500 0.130 0.000 0.713 197 K HN 0.619 nan 8.250 nan 0.000 0.439 198 H N -0.087 119.033 119.070 0.082 0.000 2.557 198 H HA -0.039 4.519 4.556 0.002 0.000 0.287 198 H C 1.236 176.603 175.328 0.065 0.000 1.043 198 H CA 0.814 56.909 56.048 0.078 0.000 1.226 198 H CB 0.092 29.922 29.762 0.114 0.000 1.361 198 H HN 0.044 nan 8.280 nan 0.000 0.592 199 L N -1.488 119.818 121.223 0.139 0.000 2.728 199 L HA 0.242 4.584 4.340 0.003 0.000 0.238 199 L C 1.311 178.010 176.870 -0.285 0.000 1.143 199 L CA 0.536 55.379 54.840 0.004 0.000 0.937 199 L CB 0.576 42.685 42.059 0.083 0.000 1.225 199 L HN 0.458 nan 8.230 nan 0.000 0.507 200 G N -0.731 107.946 108.800 -0.204 0.000 2.213 200 G HA2 -0.279 3.683 3.960 0.003 0.000 0.226 200 G HA3 -0.279 3.683 3.960 0.003 0.000 0.226 200 G C 0.100 174.846 174.900 -0.258 0.000 0.992 200 G CA -0.355 44.566 45.100 -0.298 0.000 0.632 200 G HN 0.113 nan 8.290 nan 0.000 0.511 201 F N 1.370 121.379 119.950 0.097 0.000 2.396 201 F HA 0.564 5.104 4.527 0.021 0.000 0.343 201 F C 1.532 177.447 175.800 0.191 0.000 1.104 201 F CA -0.373 57.697 58.000 0.117 0.000 1.161 201 F CB 1.263 40.340 39.000 0.129 0.000 1.146 201 F HN -0.080 nan 8.300 nan 0.000 0.522 202 Q N 0.786 120.770 119.800 0.306 0.000 2.391 202 Q HA 0.095 4.437 4.340 0.003 0.000 0.211 202 Q C 0.314 176.342 176.000 0.047 0.000 0.908 202 Q CA 0.423 56.355 55.803 0.215 0.000 0.920 202 Q CB 0.600 29.399 28.738 0.102 0.000 1.056 202 Q HN 0.768 nan 8.270 nan 0.000 0.523 203 S N -2.177 113.381 115.700 -0.235 0.000 2.732 203 S HA 0.680 5.152 4.470 0.003 0.000 0.293 203 S C 0.582 174.637 174.600 -0.909 0.000 1.159 203 S CA -0.255 57.407 58.200 -0.897 0.000 0.847 203 S CB 1.310 64.204 63.200 -0.510 0.000 1.169 203 S HN 0.009 nan 8.310 nan 0.000 0.501 204 A N 0.643 122.896 122.820 -0.946 0.000 1.930 204 A HA 0.031 4.353 4.320 0.003 0.000 0.215 204 A C 1.934 179.418 177.584 -0.165 0.000 1.176 204 A CA 1.589 53.445 52.037 -0.301 0.000 0.632 204 A CB -1.293 17.657 19.000 -0.083 0.000 0.819 204 A HN 1.016 nan 8.150 nan 0.000 0.445 205 E N 0.234 120.313 120.200 -0.202 0.000 2.110 205 E HA -0.199 4.152 4.350 0.003 0.000 0.193 205 E C 1.761 178.275 176.600 -0.145 0.000 0.988 205 E CA 1.531 57.847 56.400 -0.139 0.000 0.804 205 E CB -0.394 29.223 29.700 -0.138 0.000 0.745 205 E HN 0.705 nan 8.360 nan 0.000 0.458 206 E N 0.318 120.425 120.200 -0.155 0.000 2.107 206 E HA -0.081 4.271 4.350 0.003 0.000 0.191 206 E C 2.063 178.425 176.600 -0.397 0.000 0.982 206 E CA 0.816 57.143 56.400 -0.121 0.000 0.809 206 E CB -0.151 29.567 29.700 0.030 0.000 0.756 206 E HN 0.391 nan 8.360 nan 0.000 0.459 207 A N 0.914 123.499 122.820 -0.393 0.000 1.933 207 A HA -0.147 4.175 4.320 0.003 0.000 0.218 207 A C 2.116 179.410 177.584 -0.483 0.000 1.175 207 A CA 0.990 52.636 52.037 -0.653 0.000 0.628 207 A CB -0.460 18.507 19.000 -0.056 0.000 0.814 207 A HN 0.226 nan 8.150 nan 0.000 0.444 208 L N -1.399 119.689 121.223 -0.225 0.000 2.095 208 L HA -0.075 4.267 4.340 0.003 0.000 0.204 208 L C 2.761 179.574 176.870 -0.095 0.000 1.080 208 L CA 0.682 55.467 54.840 -0.091 0.000 0.759 208 L CB -0.431 41.611 42.059 -0.027 0.000 0.914 208 L HN 0.217 nan 8.230 nan 0.000 0.439 209 R N 0.327 120.744 120.500 -0.139 0.000 2.115 209 R HA -0.051 4.291 4.340 0.003 0.000 0.230 209 R C 2.140 178.390 176.300 -0.084 0.000 1.111 209 R CA 1.334 57.382 56.100 -0.087 0.000 0.976 209 R CB -0.995 29.261 30.300 -0.073 0.000 0.870 209 R HN 0.395 nan 8.270 nan 0.000 0.445 210 G N -0.158 108.490 108.800 -0.253 0.000 2.623 210 G HA2 -0.032 3.930 3.960 0.003 0.000 0.214 210 G HA3 -0.032 3.930 3.960 0.003 0.000 0.214 210 G C 1.288 176.097 174.900 -0.153 0.000 1.138 210 G CA -0.037 44.930 45.100 -0.222 0.000 0.794 210 G HN 0.201 nan 8.290 nan 0.000 0.535 211 L N -1.418 119.692 121.223 -0.189 0.000 2.858 211 L HA 0.332 4.673 4.340 0.003 0.000 0.251 211 L C 1.907 178.779 176.870 0.003 0.000 1.149 211 L CA -0.302 54.473 54.840 -0.107 0.000 0.955 211 L CB 0.200 42.192 42.059 -0.113 0.000 1.289 211 L HN 0.118 nan 8.230 nan 0.000 0.542 212 Y N 1.471 121.738 120.300 -0.055 0.000 2.352 212 Y HA -0.097 4.479 4.550 0.044 0.000 0.292 212 Y C 2.248 178.142 175.900 -0.010 0.000 1.136 212 Y CA 1.381 59.472 58.100 -0.013 0.000 1.227 212 Y CB -0.210 38.239 38.460 -0.020 0.000 0.991 212 Y HN 0.136 nan 8.280 nan 0.000 0.545 213 G N -0.075 108.726 108.800 0.001 0.000 2.499 213 G HA2 -0.271 3.691 3.960 0.003 0.000 0.221 213 G HA3 -0.271 3.691 3.960 0.003 0.000 0.221 213 G C 1.750 176.579 174.900 -0.119 0.000 1.109 213 G CA 0.840 45.910 45.100 -0.051 0.000 0.749 213 G HN 0.387 nan 8.290 nan 0.000 0.568 214 R N -0.301 120.117 120.500 -0.137 0.000 2.210 214 R HA 0.162 4.504 4.340 0.003 0.000 0.203 214 R C 1.200 177.449 176.300 -0.084 0.000 1.010 214 R CA 0.300 56.331 56.100 -0.116 0.000 1.008 214 R CB -0.015 30.161 30.300 -0.207 0.000 0.923 214 R HN 0.399 nan 8.270 nan 0.000 0.469 215 V N 0.583 120.387 119.914 -0.182 0.000 2.834 215 V HA 0.212 4.334 4.120 0.003 0.000 0.301 215 V C 0.482 176.429 176.094 -0.244 0.000 1.066 215 V CA -1.140 61.043 62.300 -0.195 0.000 1.052 215 V CB 1.083 32.727 31.823 -0.300 0.000 1.021 215 V HN 0.210 nan 8.190 nan 0.000 0.480 216 R N 2.707 123.091 120.500 -0.192 0.000 2.784 216 R HA 0.195 4.537 4.340 0.003 0.000 0.266 216 R C 0.183 176.394 176.300 -0.150 0.000 1.044 216 R CA -0.428 55.567 56.100 -0.175 0.000 1.151 216 R CB 0.440 30.639 30.300 -0.169 0.000 1.037 216 R HN 0.920 nan 8.270 nan 0.000 0.478 217 K N 1.314 121.652 120.400 -0.103 0.000 2.447 217 K HA 0.045 4.367 4.320 0.003 0.000 0.281 217 K C 0.293 176.879 176.600 -0.023 0.000 1.031 217 K CA 1.227 57.480 56.287 -0.057 0.000 1.019 217 K CB 0.107 32.587 32.500 -0.033 0.000 0.918 217 K HN 0.904 nan 8.250 nan 0.000 0.476 218 G N 1.994 110.809 108.800 0.024 0.000 2.141 218 G HA2 -0.257 3.705 3.960 0.003 0.000 0.242 218 G HA3 -0.257 3.705 3.960 0.003 0.000 0.242 218 G C 0.051 174.984 174.900 0.055 0.000 0.982 218 G CA 0.074 45.205 45.100 0.052 0.000 0.662 218 G HN 0.890 nan 8.290 nan 0.000 0.527 219 A N -0.795 122.048 122.820 0.039 0.000 2.271 219 A HA 0.823 5.145 4.320 0.003 0.000 0.288 219 A C 0.252 177.923 177.584 0.145 0.000 1.094 219 A CA 0.061 52.117 52.037 0.032 0.000 0.828 219 A CB 1.421 20.394 19.000 -0.045 0.000 1.091 219 A HN 1.136 nan 8.150 nan 0.000 0.493 220 V N 1.561 121.535 119.914 0.099 0.000 2.384 220 V HA 0.326 4.448 4.120 0.003 0.000 0.287 220 V C -0.638 175.506 176.094 0.083 0.000 1.020 220 V CA -0.455 61.922 62.300 0.129 0.000 0.850 220 V CB 1.172 33.031 31.823 0.060 0.000 0.987 220 V HN 0.739 nan 8.190 nan 0.000 0.436 221 L N 7.109 128.441 121.223 0.182 0.000 2.276 221 L HA 0.637 4.979 4.340 0.003 0.000 0.286 221 L C -0.324 176.597 176.870 0.086 0.000 1.061 221 L CA 0.313 55.231 54.840 0.130 0.000 0.807 221 L CB 1.499 43.715 42.059 0.262 0.000 1.177 221 L HN 0.453 nan 8.230 nan 0.000 0.429 222 V N 4.214 124.148 119.914 0.034 0.000 2.555 222 V HA 0.528 4.649 4.120 0.003 0.000 0.302 222 V C -0.632 175.610 176.094 0.246 0.000 1.038 222 V CA -0.654 61.729 62.300 0.139 0.000 0.887 222 V CB 1.660 33.545 31.823 0.103 0.000 0.991 222 V HN 0.906 nan 8.190 nan 0.000 0.434 223 C N 4.805 124.261 119.300 0.261 0.000 2.620 223 C HA 0.840 5.302 4.460 0.003 0.000 0.356 223 C C 0.286 175.393 174.990 0.194 0.000 1.082 223 C CA -0.204 58.964 59.018 0.250 0.000 1.293 223 C CB -0.088 27.805 27.740 0.255 0.000 1.836 223 C HN 1.163 nan 8.230 nan 0.000 0.453 224 A N 4.778 127.616 122.820 0.030 0.000 2.282 224 A HA 0.832 5.154 4.320 0.003 0.000 0.319 224 A C -0.372 177.246 177.584 0.057 0.000 1.121 224 A CA -0.378 51.544 52.037 -0.193 0.000 0.836 224 A CB 0.717 19.160 19.000 -0.927 0.000 1.146 224 A HN 1.099 nan 8.150 nan 0.000 0.494 225 W N 1.239 122.450 121.300 -0.149 0.000 0.903 225 W HA 0.422 5.082 4.660 0.000 0.000 0.284 225 W C 0.455 176.942 176.519 -0.053 0.000 0.850 225 W CA 0.273 57.583 57.345 -0.060 0.000 1.925 225 W CB 0.214 29.669 29.460 -0.009 0.000 1.309 225 W HN 1.455 nan 8.180 nan 0.000 0.480 226 A N 1.474 124.304 122.820 0.016 0.000 5.295 226 A HA -0.397 3.925 4.320 0.003 0.000 0.313 226 A C 1.491 179.118 177.584 0.072 0.000 1.912 226 A CA 2.180 54.222 52.037 0.008 0.000 0.714 226 A CB -1.470 17.517 19.000 -0.021 0.000 1.319 226 A HN 0.462 nan 8.150 nan 0.000 0.375 227 E N 1.291 121.543 120.200 0.086 0.000 2.478 227 E HA -0.076 4.276 4.350 0.003 0.000 0.198 227 E C 1.177 177.843 176.600 0.109 0.000 1.046 227 E CA 1.293 57.742 56.400 0.083 0.000 0.870 227 E CB -0.328 29.410 29.700 0.062 0.000 0.818 227 E HN 0.809 nan 8.360 nan 0.000 0.527 228 E N 0.936 121.240 120.200 0.174 0.000 2.465 228 E HA 0.201 4.553 4.350 0.003 0.000 0.191 228 E C 0.724 177.438 176.600 0.191 0.000 1.053 228 E CA 0.170 56.669 56.400 0.164 0.000 0.869 228 E CB 0.277 30.064 29.700 0.145 0.000 0.977 228 E HN 0.390 nan 8.360 nan 0.000 0.483 229 G N 1.296 110.181 108.800 0.141 0.000 2.512 229 G HA2 -0.122 3.840 3.960 0.003 0.000 0.240 229 G HA3 -0.122 3.840 3.960 0.003 0.000 0.240 229 G C -0.374 174.569 174.900 0.073 0.000 1.246 229 G CA -0.502 44.648 45.100 0.084 0.000 0.919 229 G HN 0.532 nan 8.290 nan 0.000 0.577 230 A N -0.936 121.905 122.820 0.035 0.000 2.594 230 A HA 0.799 5.121 4.320 0.003 0.000 0.291 230 A C -1.166 176.503 177.584 0.142 0.000 1.105 230 A CA 0.472 52.554 52.037 0.074 0.000 0.694 230 A CB 1.851 20.854 19.000 0.004 0.000 1.291 230 A HN 1.070 nan 8.150 nan 0.000 0.410 231 D N -0.918 119.594 120.400 0.186 0.000 2.523 231 D HA 0.789 5.431 4.640 0.003 0.000 0.236 231 D C -0.383 176.016 176.300 0.165 0.000 1.094 231 D CA 0.301 54.407 54.000 0.176 0.000 0.942 231 D CB 2.133 43.020 40.800 0.146 0.000 1.447 231 D HN 0.967 nan 8.370 nan 0.000 0.479 232 A N 0.566 123.460 122.820 0.123 0.000 2.556 232 A HA 0.789 5.111 4.320 0.003 0.000 0.294 232 A C -2.044 175.564 177.584 0.040 0.000 1.091 232 A CA -0.556 51.541 52.037 0.099 0.000 0.704 232 A CB 1.384 20.449 19.000 0.108 0.000 1.300 232 A HN 0.434 nan 8.150 nan 0.000 0.406 233 L N 0.829 122.062 121.223 0.018 0.000 2.470 233 L HA 0.809 5.151 4.340 0.003 0.000 0.268 233 L C 0.163 176.966 176.870 -0.113 0.000 0.964 233 L CA 0.399 55.177 54.840 -0.102 0.000 0.839 233 L CB 1.828 43.773 42.059 -0.190 0.000 1.276 233 L HN 1.152 nan 8.230 nan 0.000 0.403 234 G N 3.465 112.165 108.800 -0.168 0.000 3.016 234 G HA2 0.565 4.527 3.960 0.003 0.000 0.270 234 G HA3 0.565 4.527 3.960 0.003 0.000 0.270 234 G C -2.355 172.458 174.900 -0.144 0.000 1.352 234 G CA -1.090 43.976 45.100 -0.056 0.000 1.060 234 G HN 0.464 nan 8.290 nan 0.000 0.538 235 P HA -0.070 nan 4.420 nan 0.000 0.216 235 P C 1.161 178.454 177.300 -0.012 0.000 1.150 235 P CA 1.638 64.787 63.100 0.083 0.000 0.837 235 P CB 0.091 31.845 31.700 0.091 0.000 0.786 236 D N -1.635 118.744 120.400 -0.035 0.000 2.378 236 D HA -0.004 4.638 4.640 0.003 0.000 0.222 236 D C 1.482 177.741 176.300 -0.069 0.000 0.980 236 D CA 1.089 55.067 54.000 -0.037 0.000 0.907 236 D CB -1.103 39.682 40.800 -0.025 0.000 0.899 236 D HN 0.255 nan 8.370 nan 0.000 0.527 237 G N -0.232 108.487 108.800 -0.136 0.000 2.176 237 G HA2 -0.327 3.635 3.960 0.003 0.000 0.253 237 G HA3 -0.327 3.635 3.960 0.003 0.000 0.253 237 G C 0.254 175.072 174.900 -0.137 0.000 0.979 237 G CA 0.254 45.257 45.100 -0.163 0.000 0.641 237 G HN 0.615 nan 8.290 nan 0.000 0.530 238 K N 0.887 121.223 120.400 -0.106 0.000 2.262 238 K HA 0.642 4.964 4.320 0.003 0.000 0.282 238 K C 0.394 176.953 176.600 -0.069 0.000 1.066 238 K CA -0.991 55.254 56.287 -0.070 0.000 0.901 238 K CB 0.571 33.047 32.500 -0.039 0.000 1.089 238 K HN 0.313 nan 8.250 nan 0.000 0.476 239 L N 5.866 127.053 121.223 -0.061 0.000 2.499 239 L HA 0.211 4.553 4.340 0.003 0.000 0.273 239 L C -1.114 175.760 176.870 0.007 0.000 1.195 239 L CA 0.700 55.518 54.840 -0.037 0.000 0.882 239 L CB 0.022 42.057 42.059 -0.039 0.000 1.133 239 L HN 0.648 nan 8.230 nan 0.000 0.483 240 L N 5.390 126.635 121.223 0.036 0.000 2.329 240 L HA 0.472 4.814 4.340 0.003 0.000 0.279 240 L C -0.833 176.119 176.870 0.136 0.000 1.014 240 L CA -0.838 54.046 54.840 0.074 0.000 0.814 240 L CB 1.601 43.699 42.059 0.065 0.000 1.257 240 L HN 0.676 nan 8.230 nan 0.000 0.424 241 H N 1.270 120.362 119.070 0.036 0.000 2.690 241 H HA 0.599 5.148 4.556 -0.012 0.000 0.368 241 H C -1.223 174.148 175.328 0.072 0.000 1.150 241 H CA -0.450 55.624 56.048 0.044 0.000 1.174 241 H CB 2.202 31.969 29.762 0.009 0.000 1.684 241 H HN 0.488 nan 8.280 nan 0.000 0.538 242 S N 3.320 118.548 115.700 -0.787 0.000 2.594 242 S HA 0.310 4.782 4.470 0.003 0.000 0.296 242 S C -1.137 173.021 174.600 -0.737 0.000 1.124 242 S CA -0.927 56.956 58.200 -0.530 0.000 1.011 242 S CB 0.724 63.889 63.200 -0.058 0.000 1.016 242 S HN 0.735 nan 8.310 nan 0.000 0.485 243 D N 2.874 123.040 120.400 -0.390 0.000 2.378 243 D HA 0.484 5.126 4.640 0.003 0.000 0.238 243 D C 0.651 176.882 176.300 -0.116 0.000 1.180 243 D CA 0.459 54.373 54.000 -0.142 0.000 0.895 243 D CB 0.863 41.601 40.800 -0.103 0.000 1.192 243 D HN 0.761 nan 8.370 nan 0.000 0.438 244 A N 1.124 123.927 122.820 -0.028 0.000 2.327 244 A HA 0.370 4.692 4.320 0.003 0.000 0.255 244 A C -0.307 177.261 177.584 -0.027 0.000 1.099 244 A CA -0.178 51.900 52.037 0.069 0.000 0.801 244 A CB 0.119 19.165 19.000 0.077 0.000 1.062 244 A HN 0.558 nan 8.150 nan 0.000 0.496 245 F N 1.175 121.132 119.950 0.011 0.000 2.438 245 F HA 0.262 4.786 4.527 -0.005 0.000 0.315 245 F C -1.926 173.874 175.800 -0.001 0.000 1.258 245 F CA -1.606 56.397 58.000 0.004 0.000 1.180 245 F CB 0.978 39.975 39.000 -0.005 0.000 1.412 245 F HN 0.313 nan 8.300 nan 0.000 0.544 246 P HA 0.123 nan 4.420 nan 0.000 0.271 246 P C -2.468 174.868 177.300 0.061 0.000 1.220 246 P CA -1.065 62.080 63.100 0.073 0.000 0.768 246 P CB 0.417 32.141 31.700 0.040 0.000 0.848 247 P HA 0.201 nan 4.420 nan 0.000 0.275 247 P C -2.011 175.301 177.300 0.020 0.000 1.228 247 P CA -1.493 61.625 63.100 0.030 0.000 0.786 247 P CB -0.180 31.527 31.700 0.012 0.000 0.927 248 P HA -0.088 nan 4.420 nan 0.000 0.215 248 P C 0.316 177.620 177.300 0.006 0.000 1.157 248 P CA 1.581 64.688 63.100 0.011 0.000 0.874 248 P CB 0.165 31.871 31.700 0.010 0.000 0.790 249 R N 0.039 120.540 120.500 0.003 0.000 2.246 249 R HA 0.317 4.659 4.340 0.003 0.000 0.332 249 R C -0.965 175.331 176.300 -0.006 0.000 0.974 249 R CA -0.788 55.311 56.100 -0.001 0.000 0.837 249 R CB 0.823 31.121 30.300 -0.004 0.000 1.145 249 R HN -0.070 nan 8.270 nan 0.000 0.467 250 V N 4.518 124.428 119.914 -0.006 0.000 2.427 250 V HA 0.040 4.162 4.120 0.003 0.000 0.268 250 V C 1.497 177.579 176.094 -0.019 0.000 1.046 250 V CA -0.113 62.179 62.300 -0.013 0.000 0.970 250 V CB 0.941 32.758 31.823 -0.011 0.000 1.001 250 V HN 0.645 nan 8.190 nan 0.000 0.476 251 V N 0.248 120.145 119.914 -0.028 0.000 3.604 251 V HA 0.482 4.604 4.120 0.003 0.000 0.277 251 V C 0.165 176.234 176.094 -0.042 0.000 1.399 251 V CA 0.478 62.760 62.300 -0.030 0.000 1.034 251 V CB 0.595 32.400 31.823 -0.030 0.000 0.824 251 V HN 0.824 nan 8.190 nan 0.000 0.439 252 D N 0.572 120.937 120.400 -0.058 0.000 2.251 252 D HA 0.190 4.832 4.640 0.003 0.000 0.210 252 D C 0.403 176.644 176.300 -0.098 0.000 1.304 252 D CA 0.676 54.629 54.000 -0.079 0.000 0.912 252 D CB 0.984 41.721 40.800 -0.104 0.000 1.553 252 D HN 0.243 nan 8.370 nan 0.000 0.526 253 T N 0.974 115.481 114.554 -0.077 0.000 3.105 253 T HA 0.180 4.532 4.350 0.003 0.000 0.253 253 T C 0.916 175.571 174.700 -0.075 0.000 1.047 253 T CA -0.386 61.670 62.100 -0.074 0.000 0.944 253 T CB -0.132 68.704 68.868 -0.054 0.000 1.016 253 T HN 0.246 nan 8.240 nan 0.000 0.544 254 L N 2.729 123.900 121.223 -0.087 0.000 2.597 254 L HA 0.494 4.836 4.340 0.003 0.000 0.271 254 L C 1.236 178.061 176.870 -0.074 0.000 1.157 254 L CA 1.448 56.248 54.840 -0.067 0.000 0.928 254 L CB -0.653 41.368 42.059 -0.063 0.000 1.216 254 L HN 0.554 nan 8.230 nan 0.000 0.481 255 G N 2.907 111.715 108.800 0.014 0.000 2.175 255 G HA2 -0.289 3.673 3.960 0.003 0.000 0.244 255 G HA3 -0.289 3.673 3.960 0.003 0.000 0.244 255 G C 0.939 175.906 174.900 0.112 0.000 0.982 255 G CA 0.386 45.566 45.100 0.133 0.000 0.641 255 G HN 1.214 nan 8.290 nan 0.000 0.527 256 A N 0.349 123.180 122.820 0.019 0.000 1.877 256 A HA 0.292 4.614 4.320 0.003 0.000 0.216 256 A C 2.828 180.446 177.584 0.057 0.000 1.186 256 A CA 2.433 54.483 52.037 0.022 0.000 0.620 256 A CB -1.064 17.927 19.000 -0.015 0.000 0.822 256 A HN 1.638 nan 8.150 nan 0.000 0.443 257 G N 0.001 108.821 108.800 0.032 0.000 2.440 257 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 257 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 257 G C 1.122 176.052 174.900 0.050 0.000 1.154 257 G CA 1.239 46.363 45.100 0.039 0.000 0.767 257 G HN 0.515 nan 8.290 nan 0.000 0.552 258 D N 0.233 120.650 120.400 0.027 0.000 2.178 258 D HA -0.069 4.573 4.640 0.003 0.000 0.202 258 D C 2.628 178.893 176.300 -0.057 0.000 0.974 258 D CA 1.372 55.352 54.000 -0.034 0.000 0.841 258 D CB -0.548 40.247 40.800 -0.008 0.000 0.953 258 D HN 0.228 nan 8.370 nan 0.000 0.478 259 T N 0.882 115.460 114.554 0.040 0.000 2.708 259 T HA -0.151 4.201 4.350 0.003 0.000 0.266 259 T C 1.704 176.381 174.700 -0.037 0.000 1.037 259 T CA 0.742 62.854 62.100 0.020 0.000 1.146 259 T CB -0.480 68.448 68.868 0.101 0.000 0.865 259 T HN 0.157 nan 8.240 nan 0.000 0.435 260 F N 3.069 122.947 119.950 -0.120 0.000 2.075 260 F HA -0.173 4.344 4.527 -0.017 0.000 0.297 260 F C 2.086 177.771 175.800 -0.191 0.000 1.113 260 F CA 1.282 59.210 58.000 -0.120 0.000 1.218 260 F CB -0.476 38.486 39.000 -0.063 0.000 0.984 260 F HN 0.030 nan 8.300 nan 0.000 0.472 261 N N 1.194 119.710 118.700 -0.308 0.000 2.036 261 N HA -0.237 4.505 4.740 0.003 0.000 0.195 261 N C 2.051 177.177 175.510 -0.639 0.000 1.037 261 N CA 1.930 54.485 53.050 -0.825 0.000 0.855 261 N CB -1.192 36.745 38.487 -0.916 0.000 1.033 261 N HN 0.467 nan 8.380 nan 0.000 0.423 262 A N 0.526 123.082 122.820 -0.439 0.000 1.902 262 A HA -0.077 4.245 4.320 0.003 0.000 0.217 262 A C 2.516 179.964 177.584 -0.226 0.000 1.181 262 A CA 1.787 53.624 52.037 -0.334 0.000 0.623 262 A CB -0.706 18.142 19.000 -0.253 0.000 0.818 262 A HN 0.290 nan 8.150 nan 0.000 0.443 263 S N -0.533 115.040 115.700 -0.212 0.000 2.383 263 S HA -0.106 4.366 4.470 0.003 0.000 0.227 263 S C 1.866 176.486 174.600 0.034 0.000 1.026 263 S CA 1.289 59.458 58.200 -0.052 0.000 0.981 263 S CB -0.367 62.696 63.200 -0.228 0.000 0.818 263 S HN 0.345 nan 8.310 nan 0.000 0.472 264 V N 2.016 121.793 119.914 -0.228 0.000 2.343 264 V HA -0.166 3.956 4.120 0.003 0.000 0.247 264 V C 2.025 178.056 176.094 -0.106 0.000 1.051 264 V CA 1.504 63.717 62.300 -0.145 0.000 1.036 264 V CB -0.590 31.136 31.823 -0.162 0.000 0.654 264 V HN 0.453 nan 8.190 nan 0.000 0.451 265 I N -1.011 119.419 120.570 -0.233 0.000 2.179 265 I HA -0.252 3.920 4.170 0.003 0.000 0.242 265 I C 2.322 178.107 176.117 -0.553 0.000 1.088 265 I CA 1.855 62.781 61.300 -0.623 0.000 1.357 265 I CB -0.426 37.115 38.000 -0.764 0.000 1.051 265 I HN 0.316 nan 8.210 nan 0.000 0.409 266 F N 1.131 120.852 119.950 -0.381 0.000 2.065 266 F HA -0.332 4.195 4.527 0.001 0.000 0.298 266 F C 2.845 178.513 175.800 -0.220 0.000 1.112 266 F CA 2.122 59.976 58.000 -0.244 0.000 1.212 266 F CB -0.491 38.444 39.000 -0.109 0.000 0.975 266 F HN -0.052 nan 8.300 nan 0.000 0.476 267 S N 0.173 115.809 115.700 -0.107 0.000 2.356 267 S HA -0.148 4.324 4.470 0.003 0.000 0.223 267 S C 2.170 176.645 174.600 -0.208 0.000 1.032 267 S CA 1.454 59.512 58.200 -0.237 0.000 1.005 267 S CB -0.535 62.596 63.200 -0.115 0.000 0.867 267 S HN 0.418 nan 8.310 nan 0.000 0.449 268 L N 1.480 122.624 121.223 -0.132 0.000 2.017 268 L HA -0.091 4.251 4.340 0.003 0.000 0.208 268 L C 2.635 179.535 176.870 0.051 0.000 1.073 268 L CA 1.635 56.476 54.840 0.002 0.000 0.745 268 L CB -0.763 41.377 42.059 0.134 0.000 0.894 268 L HN 0.472 nan 8.230 nan 0.000 0.432 269 S N -1.405 114.261 115.700 -0.057 0.000 2.595 269 S HA -0.111 4.361 4.470 0.003 0.000 0.235 269 S C 1.526 176.058 174.600 -0.113 0.000 0.974 269 S CA 0.502 58.741 58.200 0.065 0.000 0.942 269 S CB -0.081 63.138 63.200 0.031 0.000 0.766 269 S HN 0.438 nan 8.310 nan 0.000 0.536 270 Q N 0.178 119.832 119.800 -0.245 0.000 2.219 270 Q HA 0.275 4.617 4.340 0.003 0.000 0.209 270 Q C 1.168 177.072 176.000 -0.161 0.000 0.854 270 Q CA 0.510 56.139 55.803 -0.289 0.000 0.960 270 Q CB 0.723 29.158 28.738 -0.505 0.000 1.116 270 Q HN 0.778 nan 8.270 nan 0.000 0.500 271 G N 1.875 110.623 108.800 -0.087 0.000 2.141 271 G HA2 -0.222 3.740 3.960 0.003 0.000 0.242 271 G HA3 -0.222 3.740 3.960 0.003 0.000 0.242 271 G C 0.130 175.003 174.900 -0.045 0.000 0.982 271 G CA -0.228 44.846 45.100 -0.044 0.000 0.662 271 G HN 0.112 nan 8.290 nan 0.000 0.527 272 R N 0.925 121.385 120.500 -0.067 0.000 2.531 272 R HA 0.521 4.863 4.340 0.003 0.000 0.273 272 R C 1.239 177.532 176.300 -0.012 0.000 1.070 272 R CA 0.272 56.340 56.100 -0.053 0.000 1.112 272 R CB 0.827 31.073 30.300 -0.091 0.000 1.049 272 R HN 0.710 nan 8.270 nan 0.000 0.508 273 S N -0.115 115.585 115.700 0.001 0.000 2.572 273 S HA -0.020 4.452 4.470 0.003 0.000 0.267 273 S C 1.558 176.179 174.600 0.034 0.000 1.361 273 S CA -0.710 57.502 58.200 0.020 0.000 1.009 273 S CB 0.594 63.807 63.200 0.022 0.000 0.888 273 S HN 0.341 nan 8.310 nan 0.000 0.553 274 V N 1.621 121.562 119.914 0.045 0.000 2.343 274 V HA -0.169 3.953 4.120 0.003 0.000 0.247 274 V C 2.929 179.064 176.094 0.069 0.000 1.051 274 V CA 2.249 64.584 62.300 0.059 0.000 1.036 274 V CB -1.430 30.428 31.823 0.058 0.000 0.654 274 V HN 0.979 nan 8.190 nan 0.000 0.451 275 Q N 0.798 120.634 119.800 0.062 0.000 2.077 275 Q HA -0.268 4.074 4.340 0.003 0.000 0.206 275 Q C 2.083 178.134 176.000 0.086 0.000 0.989 275 Q CA 2.426 58.272 55.803 0.071 0.000 0.853 275 Q CB -0.341 28.432 28.738 0.058 0.000 0.907 275 Q HN 0.721 nan 8.270 nan 0.000 0.418 276 E N -0.623 119.619 120.200 0.069 0.000 2.077 276 E HA -0.160 4.192 4.350 0.003 0.000 0.193 276 E C 1.914 178.576 176.600 0.103 0.000 0.989 276 E CA 0.983 57.429 56.400 0.077 0.000 0.800 276 E CB -0.280 29.440 29.700 0.033 0.000 0.746 276 E HN 0.514 nan 8.360 nan 0.000 0.452 277 A N 1.093 123.960 122.820 0.077 0.000 1.933 277 A HA -0.166 4.156 4.320 0.003 0.000 0.218 277 A C 2.158 179.813 177.584 0.118 0.000 1.175 277 A CA 0.923 53.014 52.037 0.090 0.000 0.628 277 A CB -0.593 18.435 19.000 0.047 0.000 0.814 277 A HN 0.183 nan 8.150 nan 0.000 0.444 278 L N -0.972 120.329 121.223 0.130 0.000 1.989 278 L HA -0.212 4.130 4.340 0.003 0.000 0.211 278 L C 2.893 179.902 176.870 0.231 0.000 1.071 278 L CA 1.346 56.300 54.840 0.190 0.000 0.749 278 L CB -0.364 41.803 42.059 0.180 0.000 0.890 278 L HN 0.333 nan 8.230 nan 0.000 0.431 279 R N -0.894 119.736 120.500 0.217 0.000 2.096 279 R HA -0.194 4.148 4.340 0.003 0.000 0.235 279 R C 2.074 178.483 176.300 0.181 0.000 1.127 279 R CA 1.392 57.662 56.100 0.284 0.000 0.968 279 R CB -1.035 29.434 30.300 0.282 0.000 0.861 279 R HN 0.282 nan 8.270 nan 0.000 0.440 280 F N 1.024 120.970 119.950 -0.005 0.000 2.084 280 F HA -0.028 4.496 4.527 -0.005 0.000 0.296 280 F C 2.357 178.086 175.800 -0.118 0.000 1.111 280 F CA 1.474 59.417 58.000 -0.096 0.000 1.224 280 F CB -0.913 38.056 39.000 -0.051 0.000 0.991 280 F HN 0.101 nan 8.300 nan 0.000 0.471 281 G N -0.156 108.610 108.800 -0.058 0.000 2.574 281 G HA2 -0.378 3.584 3.960 0.003 0.000 0.220 281 G HA3 -0.378 3.584 3.960 0.003 0.000 0.220 281 G C 1.791 176.742 174.900 0.086 0.000 1.173 281 G CA 1.494 46.463 45.100 -0.217 0.000 0.772 281 G HN 0.523 nan 8.290 nan 0.000 0.585 282 C N -0.181 119.262 119.300 0.239 0.000 2.457 282 C HA 0.033 4.495 4.460 0.003 0.000 0.278 282 C C 2.754 177.722 174.990 -0.036 0.000 1.309 282 C CA 0.987 60.174 59.018 0.282 0.000 1.735 282 C CB -0.860 27.152 27.740 0.454 0.000 1.992 282 C HN 0.667 nan 8.230 nan 0.000 0.493 283 Q N 0.754 120.185 119.800 -0.615 0.000 2.096 283 Q HA -0.185 4.157 4.340 0.003 0.000 0.204 283 Q C 2.060 177.685 176.000 -0.625 0.000 0.982 283 Q CA 2.125 57.171 55.803 -1.262 0.000 0.850 283 Q CB 0.044 27.968 28.738 -1.357 0.000 0.901 283 Q HN 0.557 nan 8.270 nan 0.000 0.422 284 V N 0.606 120.181 119.914 -0.564 0.000 2.379 284 V HA -0.120 4.002 4.120 0.003 0.000 0.243 284 V C 2.424 178.395 176.094 -0.205 0.000 1.035 284 V CA 1.326 63.366 62.300 -0.434 0.000 1.035 284 V CB -1.110 30.362 31.823 -0.585 0.000 0.673 284 V HN 0.494 nan 8.190 nan 0.000 0.457 285 A N 1.089 123.842 122.820 -0.112 0.000 1.915 285 A HA -0.248 4.074 4.320 0.003 0.000 0.220 285 A C 2.409 179.985 177.584 -0.015 0.000 1.198 285 A CA 2.542 54.577 52.037 -0.004 0.000 0.647 285 A CB -1.474 17.590 19.000 0.107 0.000 0.825 285 A HN 0.551 nan 8.150 nan 0.000 0.456 286 G N -0.469 108.331 108.800 -0.000 0.000 2.446 286 G HA2 -0.311 3.651 3.960 0.003 0.000 0.217 286 G HA3 -0.311 3.651 3.960 0.003 0.000 0.217 286 G C 1.623 176.519 174.900 -0.005 0.000 1.168 286 G CA 1.634 46.758 45.100 0.039 0.000 0.771 286 G HN 0.610 nan 8.290 nan 0.000 0.551 287 K N 0.856 121.223 120.400 -0.055 0.000 2.032 287 K HA -0.091 4.231 4.320 0.003 0.000 0.209 287 K C 2.383 178.945 176.600 -0.064 0.000 1.048 287 K CA 1.598 57.848 56.287 -0.062 0.000 0.927 287 K CB -0.269 32.168 32.500 -0.106 0.000 0.712 287 K HN 0.155 nan 8.250 nan 0.000 0.441 288 K N 0.550 120.906 120.400 -0.075 0.000 2.044 288 K HA -0.166 4.156 4.320 0.003 0.000 0.210 288 K C 1.853 178.388 176.600 -0.108 0.000 1.049 288 K CA 1.957 58.187 56.287 -0.095 0.000 0.927 288 K CB -0.785 31.668 32.500 -0.079 0.000 0.713 288 K HN 0.357 nan 8.250 nan 0.000 0.443 289 C N -0.009 119.247 119.300 -0.073 0.000 2.422 289 C HA -0.018 4.444 4.460 0.003 0.000 0.286 289 C C 2.183 177.141 174.990 -0.053 0.000 1.412 289 C CA 0.782 59.762 59.018 -0.064 0.000 1.786 289 C CB -1.248 26.472 27.740 -0.033 0.000 1.835 289 C HN 0.608 nan 8.230 nan 0.000 0.533 290 G N -0.658 108.114 108.800 -0.046 0.000 3.371 290 G HA2 0.460 4.422 3.960 0.003 0.000 0.248 290 G HA3 0.460 4.422 3.960 0.003 0.000 0.248 290 G C 0.115 174.987 174.900 -0.047 0.000 1.161 290 G CA 0.106 45.185 45.100 -0.035 0.000 0.796 290 G HN 0.448 nan 8.290 nan 0.000 0.539 291 L N -0.554 120.626 121.223 -0.072 0.000 2.393 291 L HA 0.423 4.765 4.340 0.003 0.000 0.260 291 L C -0.832 175.971 176.870 -0.112 0.000 1.002 291 L CA -1.235 53.556 54.840 -0.081 0.000 0.818 291 L CB 2.227 44.235 42.059 -0.085 0.000 1.369 291 L HN -0.149 nan 8.230 nan 0.000 0.412 292 Q N 1.502 121.246 119.800 -0.093 0.000 2.288 292 Q HA 0.458 4.800 4.340 0.003 0.000 0.258 292 Q C 0.599 176.511 176.000 -0.148 0.000 0.957 292 Q CA 0.698 56.437 55.803 -0.107 0.000 0.919 292 Q CB 1.445 30.147 28.738 -0.060 0.000 1.185 292 Q HN 0.840 nan 8.270 nan 0.000 0.408 293 G N 2.030 110.679 108.800 -0.253 0.000 2.528 293 G HA2 -0.325 3.637 3.960 0.003 0.000 0.262 293 G HA3 -0.325 3.637 3.960 0.003 0.000 0.262 293 G C -0.077 174.500 174.900 -0.538 0.000 1.200 293 G CA 0.209 45.102 45.100 -0.346 0.000 0.951 293 G HN 0.539 nan 8.290 nan 0.000 0.566 294 F N 0.782 120.708 119.950 -0.041 0.000 2.747 294 F HA 0.302 4.830 4.527 0.001 0.000 0.305 294 F C 1.274 177.040 175.800 -0.057 0.000 1.065 294 F CA 0.145 58.110 58.000 -0.057 0.000 1.230 294 F CB 0.341 39.300 39.000 -0.069 0.000 1.027 294 F HN 0.243 nan 8.300 nan 0.000 0.607 295 D N 0.768 121.237 120.400 0.116 0.000 2.488 295 D HA 0.293 4.935 4.640 0.003 0.000 0.238 295 D C 1.341 177.651 176.300 0.016 0.000 1.138 295 D CA 1.916 55.946 54.000 0.051 0.000 0.873 295 D CB 0.981 41.801 40.800 0.033 0.000 1.183 295 D HN 0.502 nan 8.370 nan 0.000 0.458 296 G N 1.879 110.681 108.800 0.005 0.000 2.195 296 G HA2 -0.290 3.672 3.960 0.003 0.000 0.224 296 G HA3 -0.290 3.672 3.960 0.003 0.000 0.224 296 G C 1.077 175.964 174.900 -0.022 0.000 0.990 296 G CA 0.304 45.398 45.100 -0.011 0.000 0.639 296 G HN 0.639 nan 8.290 nan 0.000 0.514 297 I N -0.507 120.051 120.570 -0.020 0.000 2.928 297 I HA 0.407 4.579 4.170 0.003 0.000 0.266 297 I C 1.084 177.161 176.117 -0.066 0.000 1.234 297 I CA 0.907 62.179 61.300 -0.047 0.000 1.483 297 I CB -0.225 37.752 38.000 -0.038 0.000 1.097 297 I HN 0.454 nan 8.210 nan 0.000 0.455 298 V N 0.000 119.885 119.914 -0.048 0.000 2.409 298 V HA 0.000 4.122 4.120 0.003 0.000 0.244 298 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 298 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556