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 3dty_1_E DATA FIRST_RESID 6 DATA SEQUENCE RRIPQPIRWA XVGGGSQSQI GYIHRCAALR DNTFVLVAGA FDIDPIRGSA DATA SEQUENCE FGEQLGVDSE RCYADYLSXF EQEARRADGI QAVSIATPNG THYSITKAAL DATA SEQUENCE EAGLHVVCEK PLCFTVEQAE NLRELSHKHN RIVGVTYGYA GHQLIEQARE DATA SEQUENCE XIAAGELGDV RXVHXQFAHG FHSAXXXXXX XXXXXXXXXX XXGPSYVLGD DATA SEQUENCE VGTHPLYLSE VXLPDLKIKR LXCSRQSFVA SRAPLEDNAY TLXEYEGGAX DATA SEQUENCE GXVWSSAVNA GSXHGQKIRV IGSRASLEWW DERPNQLSFE VQGQPAQILE DATA SEQUENCE RGXGYLHPNA LIDDRIGGGH PEGLFEAWAN LYYRFALAXD ATDRSDTQAL DATA SEQUENCE SAVRYPGIDA GVEGVRWVER CVLSADNDSI WVAYEGHHHH HH 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.307 176.300 0.012 0.000 0.893 6 R CA 0.000 56.108 56.100 0.014 0.000 0.921 6 R CB 0.000 30.308 30.300 0.014 0.000 0.687 7 R N 0.544 121.062 120.500 0.030 0.000 2.276 7 R HA 0.294 4.632 4.340 -0.002 0.000 0.196 7 R C 0.231 176.502 176.300 -0.049 0.000 0.961 7 R CA 0.505 56.601 56.100 -0.008 0.000 1.024 7 R CB 0.577 30.874 30.300 -0.005 0.000 0.940 7 R HN 0.078 nan 8.270 nan 0.000 0.480 8 I N 2.384 122.937 120.570 -0.029 0.000 2.905 8 I HA 0.148 4.317 4.170 -0.002 0.000 0.297 8 I C -1.670 174.420 176.117 -0.045 0.000 1.358 8 I CA -2.127 59.128 61.300 -0.074 0.000 0.975 8 I CB 0.824 38.767 38.000 -0.096 0.000 1.857 8 I HN -0.133 nan 8.210 nan 0.000 0.612 9 P HA -0.180 nan 4.420 nan 0.000 0.216 9 P C 0.171 177.458 177.300 -0.022 0.000 1.154 9 P CA 1.525 64.612 63.100 -0.022 0.000 0.865 9 P CB 0.581 32.269 31.700 -0.020 0.000 0.789 10 Q N -0.204 119.577 119.800 -0.031 0.000 2.340 10 Q HA 0.442 4.781 4.340 -0.002 0.000 0.268 10 Q C -2.600 173.377 176.000 -0.039 0.000 1.031 10 Q CA -2.588 53.202 55.803 -0.021 0.000 0.804 10 Q CB 1.602 30.336 28.738 -0.007 0.000 1.286 10 Q HN 0.034 nan 8.270 nan 0.000 0.448 11 P HA -0.045 nan 4.420 nan 0.000 0.262 11 P C -0.622 176.665 177.300 -0.021 0.000 1.182 11 P CA 0.446 63.525 63.100 -0.036 0.000 0.761 11 P CB 0.404 32.120 31.700 0.026 0.000 0.795 12 I N 3.917 124.418 120.570 -0.114 0.000 2.587 12 I HA 0.021 4.190 4.170 -0.002 0.000 0.284 12 I C 1.228 177.493 176.117 0.246 0.000 1.134 12 I CA 0.007 61.303 61.300 -0.007 0.000 1.410 12 I CB 0.126 37.998 38.000 -0.214 0.000 1.392 12 I HN 0.180 nan 8.210 nan 0.000 0.545 13 R N 5.418 126.057 120.500 0.231 0.000 2.446 13 R HA 0.022 4.361 4.340 -0.002 0.000 0.325 13 R C -0.777 175.777 176.300 0.424 0.000 0.997 13 R CA 0.118 56.385 56.100 0.279 0.000 1.010 13 R CB 0.281 30.691 30.300 0.184 0.000 0.946 13 R HN 0.524 nan 8.270 nan 0.000 0.422 14 W N 2.433 123.878 121.300 0.241 0.000 2.736 14 W HA 0.617 5.276 4.660 -0.002 0.000 0.355 14 W C -1.221 175.397 176.519 0.165 0.000 1.102 14 W CA -0.520 56.965 57.345 0.233 0.000 1.164 14 W CB 1.498 31.141 29.460 0.304 0.000 1.422 14 W HN 0.596 nan 8.180 nan 0.000 0.572 18 G N 3.235 111.998 108.800 -0.063 0.000 2.568 18 G HA2 0.409 4.368 3.960 -0.002 0.000 0.222 18 G HA3 0.409 4.368 3.960 -0.002 0.000 0.222 18 G C 0.910 175.850 174.900 0.066 0.000 1.321 18 G CA 0.586 45.685 45.100 -0.003 0.000 0.893 18 G HN 2.567 nan 8.290 nan 0.000 0.569 19 G N -1.003 107.812 108.800 0.026 0.000 2.221 19 G HA2 0.263 4.222 3.960 -0.002 0.000 0.265 19 G HA3 0.263 4.222 3.960 -0.002 0.000 0.265 19 G C 1.630 176.482 174.900 -0.079 0.000 1.041 19 G CA 1.151 46.283 45.100 0.054 0.000 0.807 19 G HN 2.349 nan 8.290 nan 0.000 0.502 20 G N -0.367 108.252 108.800 -0.302 0.000 2.489 20 G HA2 0.561 4.520 3.960 -0.002 0.000 0.271 20 G HA3 0.561 4.520 3.960 -0.002 0.000 0.271 20 G C 1.531 175.757 174.900 -1.124 0.000 1.427 20 G CA 0.837 45.327 45.100 -1.017 0.000 1.057 20 G HN 1.312 nan 8.290 nan 0.000 0.532 21 S N -1.244 113.755 115.700 -1.169 0.000 2.419 21 S HA -0.123 4.346 4.470 -0.002 0.000 0.233 21 S C 1.680 176.161 174.600 -0.199 0.000 1.016 21 S CA 1.416 59.361 58.200 -0.424 0.000 0.974 21 S CB -0.091 63.035 63.200 -0.123 0.000 0.786 21 S HN 0.475 nan 8.310 nan 0.000 0.492 22 Q N 1.027 120.707 119.800 -0.200 0.000 2.360 22 Q HA 0.330 4.669 4.340 -0.002 0.000 0.202 22 Q C 0.634 176.591 176.000 -0.072 0.000 0.915 22 Q CA 0.106 55.849 55.803 -0.101 0.000 0.943 22 Q CB 0.069 28.760 28.738 -0.078 0.000 1.064 22 Q HN 0.563 nan 8.270 nan 0.000 0.511 23 S N 1.436 117.081 115.700 -0.092 0.000 2.565 23 S HA 0.106 4.575 4.470 -0.002 0.000 0.274 23 S C 0.824 175.433 174.600 0.016 0.000 1.309 23 S CA -0.372 57.813 58.200 -0.026 0.000 1.043 23 S CB 0.652 63.839 63.200 -0.021 0.000 0.939 23 S HN 0.233 nan 8.310 nan 0.000 0.504 24 Q N 3.727 123.551 119.800 0.040 0.000 2.188 24 Q HA 0.261 4.600 4.340 -0.002 0.000 0.212 24 Q C 0.894 176.939 176.000 0.075 0.000 0.846 24 Q CA -0.001 55.831 55.803 0.049 0.000 0.989 24 Q CB -0.345 28.409 28.738 0.028 0.000 1.114 24 Q HN 0.897 nan 8.270 nan 0.000 0.488 25 I N -5.655 114.985 120.570 0.116 0.000 4.557 25 I HA 0.418 4.587 4.170 -0.002 0.000 0.333 25 I C 1.474 177.752 176.117 0.268 0.000 1.332 25 I CA -0.034 61.360 61.300 0.157 0.000 1.240 25 I CB 0.296 38.427 38.000 0.219 0.000 1.312 25 I HN -0.040 nan 8.210 nan 0.000 0.457 26 G N 1.280 110.216 108.800 0.227 0.000 2.422 26 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 26 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 26 G C 1.419 176.524 174.900 0.341 0.000 1.146 26 G CA 1.109 46.373 45.100 0.274 0.000 0.769 26 G HN 0.468 nan 8.290 nan 0.000 0.547 27 Y N 0.901 121.302 120.300 0.168 0.000 2.114 27 Y HA -0.021 4.528 4.550 -0.002 0.000 0.284 27 Y C 2.481 178.481 175.900 0.166 0.000 1.143 27 Y CA 1.442 59.640 58.100 0.163 0.000 1.135 27 Y CB -0.327 38.214 38.460 0.135 0.000 0.980 27 Y HN 0.181 nan 8.280 nan 0.000 0.499 28 I N -0.803 119.801 120.570 0.055 0.000 2.361 28 I HA -0.364 3.805 4.170 -0.002 0.000 0.251 28 I C 2.390 178.394 176.117 -0.188 0.000 1.133 28 I CA 1.425 62.595 61.300 -0.218 0.000 1.413 28 I CB -0.406 37.081 38.000 -0.856 0.000 1.073 28 I HN 0.333 nan 8.210 nan 0.000 0.424 29 H N 0.964 120.028 119.070 -0.009 0.000 2.321 29 H HA -0.134 4.420 4.556 -0.002 0.000 0.300 29 H C 2.410 177.725 175.328 -0.023 0.000 1.087 29 H CA 1.714 57.865 56.048 0.171 0.000 1.319 29 H CB -0.076 29.916 29.762 0.384 0.000 1.379 29 H HN 0.389 nan 8.280 nan 0.000 0.501 30 R N -0.211 120.423 120.500 0.224 0.000 2.066 30 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 30 R C 2.752 178.988 176.300 -0.107 0.000 1.131 30 R CA 1.330 57.523 56.100 0.155 0.000 0.955 30 R CB -0.484 29.934 30.300 0.198 0.000 0.851 30 R HN 0.258 nan 8.270 nan 0.000 0.432 31 C N 0.311 119.478 119.300 -0.221 0.000 2.413 31 C HA -0.107 4.352 4.460 -0.002 0.000 0.276 31 C C 2.977 177.881 174.990 -0.142 0.000 1.248 31 C CA 0.883 59.754 59.018 -0.246 0.000 1.742 31 C CB -1.018 26.519 27.740 -0.338 0.000 2.017 31 C HN 0.603 nan 8.230 nan 0.000 0.481 32 A N 0.453 123.192 122.820 -0.135 0.000 1.855 32 A HA 0.094 4.413 4.320 -0.002 0.000 0.215 32 A C 2.378 179.774 177.584 -0.312 0.000 1.191 32 A CA 2.106 54.071 52.037 -0.120 0.000 0.613 32 A CB -1.035 17.983 19.000 0.031 0.000 0.829 32 A HN 0.565 nan 8.150 nan 0.000 0.442 33 A N -0.303 122.052 122.820 -0.775 0.000 1.902 33 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 33 A C 2.049 179.498 177.584 -0.225 0.000 1.181 33 A CA 1.499 53.063 52.037 -0.788 0.000 0.623 33 A CB -0.593 17.307 19.000 -1.833 0.000 0.818 33 A HN 0.471 nan 8.150 nan 0.000 0.443 34 L N -1.006 120.101 121.223 -0.192 0.000 2.492 34 L HA 0.069 4.408 4.340 -0.002 0.000 0.223 34 L C 1.426 178.286 176.870 -0.018 0.000 1.132 34 L CA -0.144 54.676 54.840 -0.034 0.000 0.850 34 L CB -0.341 41.722 42.059 0.006 0.000 0.966 34 L HN 0.300 nan 8.230 nan 0.000 0.454 35 R N 1.255 121.732 120.500 -0.038 0.000 2.623 35 R HA -0.071 4.268 4.340 -0.002 0.000 0.271 35 R C 0.201 176.494 176.300 -0.012 0.000 1.043 35 R CA 0.367 56.449 56.100 -0.029 0.000 1.083 35 R CB 0.213 30.495 30.300 -0.030 0.000 0.974 35 R HN 0.193 nan 8.270 nan 0.000 0.436 36 D N 2.306 122.689 120.400 -0.029 0.000 3.077 36 D HA -0.260 4.379 4.640 -0.002 0.000 0.217 36 D C -0.571 175.722 176.300 -0.012 0.000 1.162 36 D CA 1.261 55.240 54.000 -0.034 0.000 0.943 36 D CB -0.895 39.864 40.800 -0.068 0.000 1.122 36 D HN 0.836 nan 8.370 nan 0.000 0.413 37 N N -1.485 117.217 118.700 0.003 0.000 2.735 37 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 37 N C 0.856 176.363 175.510 -0.004 0.000 1.083 37 N CA 1.413 54.471 53.050 0.014 0.000 0.703 37 N CB -1.826 36.666 38.487 0.008 0.000 1.005 37 N HN 0.415 nan 8.380 nan 0.000 0.550 38 T N -1.359 113.195 114.554 -0.000 0.000 2.821 38 T HA 0.022 4.371 4.350 -0.002 0.000 0.267 38 T C 0.638 175.120 174.700 -0.363 0.000 1.046 38 T CA 1.124 63.153 62.100 -0.118 0.000 1.139 38 T CB 0.035 68.908 68.868 0.008 0.000 0.871 38 T HN 0.306 nan 8.240 nan 0.000 0.454 39 F N -0.656 119.259 119.950 -0.058 0.000 2.611 39 F HA 0.673 5.199 4.527 -0.002 0.000 0.324 39 F C -0.457 175.366 175.800 0.039 0.000 1.061 39 F CA -1.325 56.640 58.000 -0.058 0.000 0.954 39 F CB 1.870 40.661 39.000 -0.349 0.000 1.301 39 F HN -0.311 nan 8.300 nan 0.000 0.482 40 V N 3.551 123.695 119.914 0.383 0.000 2.569 40 V HA 0.502 4.621 4.120 -0.002 0.000 0.301 40 V C -1.615 174.748 176.094 0.449 0.000 1.044 40 V CA -0.810 61.682 62.300 0.320 0.000 0.874 40 V CB 1.671 33.614 31.823 0.201 0.000 1.002 40 V HN 0.622 nan 8.190 nan 0.000 0.424 41 L N 7.841 129.338 121.223 0.457 0.000 2.385 41 L HA 0.426 4.765 4.340 -0.002 0.000 0.281 41 L C 0.762 177.784 176.870 0.255 0.000 1.106 41 L CA 1.000 56.094 54.840 0.423 0.000 0.856 41 L CB 1.392 43.692 42.059 0.402 0.000 1.186 41 L HN 0.708 nan 8.230 nan 0.000 0.453 42 V N 2.242 122.286 119.914 0.217 0.000 3.432 42 V HA 0.845 4.964 4.120 -0.002 0.000 0.298 42 V C 0.390 176.568 176.094 0.141 0.000 1.464 42 V CA 0.483 62.881 62.300 0.162 0.000 1.046 42 V CB -0.376 31.538 31.823 0.153 0.000 0.887 42 V HN 0.871 nan 8.190 nan 0.000 0.441 43 A N -0.908 121.988 122.820 0.126 0.000 2.586 43 A HA 0.961 5.280 4.320 -0.002 0.000 0.290 43 A C -0.292 177.239 177.584 -0.089 0.000 1.086 43 A CA -0.152 51.945 52.037 0.099 0.000 0.665 43 A CB 1.130 20.252 19.000 0.203 0.000 1.279 43 A HN 1.622 nan 8.150 nan 0.000 0.423 44 G N -1.669 106.977 108.800 -0.256 0.000 2.519 44 G HA2 0.693 4.651 3.960 -0.002 0.000 0.292 44 G HA3 0.693 4.651 3.960 -0.002 0.000 0.292 44 G C -0.839 173.633 174.900 -0.713 0.000 1.507 44 G CA 0.365 44.906 45.100 -0.932 0.000 0.806 44 G HN 2.048 nan 8.290 nan 0.000 0.523 45 A N 0.503 122.920 122.820 -0.672 0.000 3.204 45 A HA 0.641 4.960 4.320 -0.002 0.000 0.327 45 A C 0.394 177.816 177.584 -0.270 0.000 0.998 45 A CA -0.514 51.342 52.037 -0.303 0.000 0.891 45 A CB -0.375 18.506 19.000 -0.198 0.000 1.061 45 A HN 0.602 nan 8.150 nan 0.000 0.478 46 F N 0.197 120.164 119.950 0.028 0.000 2.365 46 F HA 0.080 4.606 4.527 -0.002 0.000 0.300 46 F C 1.007 176.758 175.800 -0.081 0.000 1.090 46 F CA 0.863 58.858 58.000 -0.008 0.000 1.408 46 F CB 0.256 39.327 39.000 0.118 0.000 1.060 46 F HN 0.396 nan 8.300 nan 0.000 0.534 47 D N -0.830 119.638 120.400 0.113 0.000 2.736 47 D HA 0.196 4.835 4.640 -0.002 0.000 0.223 47 D C 0.756 177.070 176.300 0.023 0.000 1.231 47 D CA -0.364 53.659 54.000 0.038 0.000 0.818 47 D CB 1.810 42.627 40.800 0.029 0.000 1.587 47 D HN 0.083 nan 8.370 nan 0.000 0.463 48 I N -0.941 119.634 120.570 0.008 0.000 2.830 48 I HA 0.100 4.269 4.170 -0.002 0.000 0.263 48 I C 0.450 176.570 176.117 0.005 0.000 1.230 48 I CA 0.501 61.803 61.300 0.004 0.000 1.480 48 I CB -0.062 37.939 38.000 0.002 0.000 1.095 48 I HN 0.083 nan 8.210 nan 0.000 0.455 49 D N 3.195 123.600 120.400 0.009 0.000 2.456 49 D HA 0.206 4.845 4.640 -0.002 0.000 0.219 49 D C -1.173 175.141 176.300 0.024 0.000 1.126 49 D CA -2.348 51.658 54.000 0.011 0.000 0.890 49 D CB 1.039 41.843 40.800 0.006 0.000 1.025 49 D HN 0.023 nan 8.370 nan 0.000 0.511 50 P HA -0.236 nan 4.420 nan 0.000 0.217 50 P C 1.667 178.989 177.300 0.038 0.000 1.151 50 P CA 1.280 64.397 63.100 0.029 0.000 0.849 50 P CB -0.068 31.639 31.700 0.012 0.000 0.787 51 I N -1.581 119.005 120.570 0.028 0.000 2.179 51 I HA -0.153 4.016 4.170 -0.002 0.000 0.242 51 I C 2.909 179.052 176.117 0.044 0.000 1.088 51 I CA 1.483 62.800 61.300 0.028 0.000 1.357 51 I CB -1.033 36.978 38.000 0.018 0.000 1.051 51 I HN -0.165 nan 8.210 nan 0.000 0.409 52 R N 1.553 122.080 120.500 0.045 0.000 2.115 52 R HA -0.021 4.318 4.340 -0.002 0.000 0.226 52 R C 2.384 178.748 176.300 0.106 0.000 1.100 52 R CA 1.264 57.398 56.100 0.057 0.000 0.980 52 R CB -0.395 29.921 30.300 0.026 0.000 0.875 52 R HN 0.511 nan 8.270 nan 0.000 0.445 53 G N -0.583 108.287 108.800 0.118 0.000 2.404 53 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.215 53 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.215 53 G C 1.371 176.432 174.900 0.268 0.000 1.174 53 G CA 0.792 46.027 45.100 0.224 0.000 0.780 53 G HN 0.317 nan 8.290 nan 0.000 0.537 54 S N 1.177 116.970 115.700 0.155 0.000 2.356 54 S HA -0.023 4.446 4.470 -0.002 0.000 0.223 54 S C 2.816 177.466 174.600 0.083 0.000 1.032 54 S CA 1.246 59.512 58.200 0.109 0.000 1.005 54 S CB -0.479 62.750 63.200 0.049 0.000 0.867 54 S HN 0.590 nan 8.310 nan 0.000 0.449 55 A N 1.455 124.322 122.820 0.077 0.000 1.865 55 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 55 A C 1.911 179.519 177.584 0.040 0.000 1.191 55 A CA 1.786 53.853 52.037 0.049 0.000 0.623 55 A CB -1.091 17.943 19.000 0.055 0.000 0.826 55 A HN 0.473 nan 8.150 nan 0.000 0.444 56 F N 1.078 120.983 119.950 -0.075 0.000 2.043 56 F HA -0.113 4.413 4.527 -0.002 0.000 0.297 56 F C 2.404 178.046 175.800 -0.263 0.000 1.121 56 F CA 2.021 59.924 58.000 -0.161 0.000 1.199 56 F CB -0.940 37.947 39.000 -0.187 0.000 0.968 56 F HN 0.208 nan 8.300 nan 0.000 0.478 57 G N -0.415 108.238 108.800 -0.246 0.000 2.469 57 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.219 57 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.219 57 G C 1.510 176.277 174.900 -0.221 0.000 1.150 57 G CA 1.104 45.996 45.100 -0.346 0.000 0.763 57 G HN 0.529 nan 8.290 nan 0.000 0.561 58 E N 0.125 120.256 120.200 -0.115 0.000 2.153 58 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 58 E C 2.559 179.076 176.600 -0.138 0.000 0.988 58 E CA 0.782 57.130 56.400 -0.088 0.000 0.811 58 E CB -0.119 29.553 29.700 -0.046 0.000 0.746 58 E HN 0.552 nan 8.360 nan 0.000 0.466 59 Q N -0.038 119.634 119.800 -0.214 0.000 2.500 59 Q HA -0.046 4.293 4.340 -0.002 0.000 0.213 59 Q C 1.542 177.387 176.000 -0.259 0.000 0.974 59 Q CA 0.561 56.233 55.803 -0.219 0.000 0.918 59 Q CB 0.178 28.769 28.738 -0.244 0.000 0.980 59 Q HN 0.336 nan 8.270 nan 0.000 0.505 60 L N -1.577 119.456 121.223 -0.317 0.000 2.693 60 L HA 0.276 4.615 4.340 -0.002 0.000 0.235 60 L C 0.982 177.786 176.870 -0.109 0.000 1.127 60 L CA 0.224 54.912 54.840 -0.254 0.000 0.914 60 L CB 0.528 42.352 42.059 -0.392 0.000 1.193 60 L HN 0.288 nan 8.230 nan 0.000 0.502 61 G N 0.600 109.348 108.800 -0.086 0.000 2.141 61 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.242 61 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.242 61 G C 0.136 175.038 174.900 0.004 0.000 0.982 61 G CA -0.027 45.056 45.100 -0.029 0.000 0.662 61 G HN 0.087 nan 8.290 nan 0.000 0.527 62 V N 1.721 121.640 119.914 0.009 0.000 2.461 62 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 62 V C 0.503 176.617 176.094 0.032 0.000 1.047 62 V CA -1.046 61.291 62.300 0.061 0.000 0.955 62 V CB 1.276 33.193 31.823 0.157 0.000 0.988 62 V HN 0.275 nan 8.190 nan 0.000 0.471 63 D N 3.206 123.620 120.400 0.023 0.000 2.525 63 D HA -0.023 4.616 4.640 -0.002 0.000 0.235 63 D C 1.499 177.780 176.300 -0.032 0.000 1.137 63 D CA 0.669 54.665 54.000 -0.005 0.000 0.868 63 D CB 1.130 41.926 40.800 -0.007 0.000 1.180 63 D HN 0.769 nan 8.370 nan 0.000 0.465 64 S N 2.068 117.747 115.700 -0.036 0.000 2.387 64 S HA -0.286 4.183 4.470 -0.002 0.000 0.230 64 S C 1.463 175.996 174.600 -0.112 0.000 1.035 64 S CA 1.460 59.630 58.200 -0.051 0.000 1.014 64 S CB -0.369 62.809 63.200 -0.036 0.000 0.836 64 S HN 0.739 nan 8.310 nan 0.000 0.466 65 E N 1.506 121.634 120.200 -0.120 0.000 2.347 65 E HA -0.096 4.253 4.350 -0.002 0.000 0.196 65 E C 1.661 178.022 176.600 -0.398 0.000 1.008 65 E CA 0.469 56.760 56.400 -0.182 0.000 0.852 65 E CB -0.218 29.425 29.700 -0.096 0.000 0.783 65 E HN 0.561 nan 8.360 nan 0.000 0.505 66 R N -0.128 120.155 120.500 -0.361 0.000 2.466 66 R HA 0.242 4.581 4.340 -0.002 0.000 0.279 66 R C -0.372 175.593 176.300 -0.558 0.000 0.976 66 R CA -0.294 55.474 56.100 -0.553 0.000 1.081 66 R CB 0.467 30.714 30.300 -0.089 0.000 1.215 66 R HN 0.080 nan 8.270 nan 0.000 0.546 67 C N 2.228 121.268 119.300 -0.433 0.000 2.136 67 C HA 0.330 4.789 4.460 -0.002 0.000 0.381 67 C C -0.089 174.748 174.990 -0.256 0.000 1.039 67 C CA -1.095 57.824 59.018 -0.165 0.000 1.491 67 C CB -1.563 26.195 27.740 0.029 0.000 1.663 67 C HN 0.340 nan 8.230 nan 0.000 0.470 68 Y N 0.327 120.582 120.300 -0.074 0.000 2.457 68 Y HA 0.271 4.820 4.550 -0.002 0.000 0.341 68 Y C 1.460 177.305 175.900 -0.091 0.000 1.240 68 Y CA 0.322 58.366 58.100 -0.093 0.000 1.437 68 Y CB 0.533 38.909 38.460 -0.141 0.000 1.328 68 Y HN 0.623 nan 8.280 nan 0.000 0.588 69 A N 1.045 123.910 122.820 0.074 0.000 2.067 69 A HA 0.049 4.368 4.320 -0.002 0.000 0.217 69 A C -0.157 177.409 177.584 -0.030 0.000 1.156 69 A CA 1.456 53.500 52.037 0.011 0.000 0.683 69 A CB -0.763 18.235 19.000 -0.003 0.000 0.808 69 A HN 0.872 nan 8.150 nan 0.000 0.455 70 D N -4.973 115.384 120.400 -0.071 0.000 2.648 70 D HA 0.290 4.929 4.640 -0.002 0.000 0.244 70 D C 0.322 176.442 176.300 -0.300 0.000 1.244 70 D CA -0.355 53.544 54.000 -0.168 0.000 0.772 70 D CB -0.064 40.593 40.800 -0.240 0.000 1.379 70 D HN 0.147 nan 8.370 nan 0.000 0.428 71 Y N 0.317 120.375 120.300 -0.403 0.000 2.207 71 Y HA -0.066 4.483 4.550 -0.002 0.000 0.287 71 Y C 1.404 176.727 175.900 -0.963 0.000 1.156 71 Y CA 0.838 58.462 58.100 -0.793 0.000 1.182 71 Y CB -0.680 37.305 38.460 -0.791 0.000 0.979 71 Y HN 0.360 nan 8.280 nan 0.000 0.521 72 L N 0.298 120.860 121.223 -1.102 0.000 1.970 72 L HA -0.179 4.159 4.340 -0.002 0.000 0.212 72 L C 1.800 178.416 176.870 -0.423 0.000 1.071 72 L CA 1.126 55.550 54.840 -0.693 0.000 0.751 72 L CB -0.820 40.866 42.059 -0.622 0.000 0.889 72 L HN 0.195 nan 8.230 nan 0.000 0.432 76 E N 1.047 121.233 120.200 -0.024 0.000 2.028 76 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 76 E C 1.650 178.210 176.600 -0.066 0.000 0.988 76 E CA 1.634 58.005 56.400 -0.049 0.000 0.799 76 E CB -0.162 29.498 29.700 -0.066 0.000 0.755 76 E HN 0.487 nan 8.360 nan 0.000 0.447 77 Q N 0.528 120.255 119.800 -0.121 0.000 2.046 77 Q HA -0.146 4.192 4.340 -0.002 0.000 0.200 77 Q C 2.176 178.160 176.000 -0.026 0.000 0.975 77 Q CA 0.879 56.652 55.803 -0.050 0.000 0.836 77 Q CB 0.055 28.809 28.738 0.027 0.000 0.896 77 Q HN 0.193 nan 8.270 nan 0.000 0.428 78 E N 0.571 120.713 120.200 -0.097 0.000 2.110 78 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 78 E C 1.887 178.484 176.600 -0.004 0.000 0.988 78 E CA 1.064 57.456 56.400 -0.014 0.000 0.804 78 E CB -0.140 29.542 29.700 -0.030 0.000 0.745 78 E HN 0.335 nan 8.360 nan 0.000 0.458 79 A N 1.016 123.821 122.820 -0.025 0.000 2.070 79 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 79 A C 1.982 179.560 177.584 -0.011 0.000 1.159 79 A CA 0.950 52.971 52.037 -0.027 0.000 0.656 79 A CB -0.299 18.677 19.000 -0.040 0.000 0.800 79 A HN 0.075 nan 8.150 nan 0.000 0.453 80 R N -0.803 119.696 120.500 -0.001 0.000 2.317 80 R HA 0.138 4.477 4.340 -0.002 0.000 0.208 80 R C -0.092 176.220 176.300 0.020 0.000 0.914 80 R CA -0.016 56.089 56.100 0.008 0.000 1.060 80 R CB 0.217 30.524 30.300 0.010 0.000 1.015 80 R HN 0.357 nan 8.270 nan 0.000 0.498 81 R N -0.170 120.346 120.500 0.028 0.000 2.346 81 R HA 0.317 4.656 4.340 -0.002 0.000 0.311 81 R C 0.589 176.909 176.300 0.033 0.000 0.983 81 R CA -0.222 55.901 56.100 0.038 0.000 0.880 81 R CB 1.497 31.833 30.300 0.060 0.000 1.100 81 R HN 0.014 nan 8.270 nan 0.000 0.453 82 A N 2.370 125.208 122.820 0.030 0.000 2.019 82 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 82 A C 0.983 178.588 177.584 0.035 0.000 1.164 82 A CA 1.631 53.685 52.037 0.027 0.000 0.644 82 A CB -0.197 18.818 19.000 0.024 0.000 0.805 82 A HN 0.815 nan 8.150 nan 0.000 0.449 83 D N -0.594 119.833 120.400 0.044 0.000 2.615 83 D HA 0.290 4.929 4.640 -0.002 0.000 0.236 83 D C 0.631 176.972 176.300 0.068 0.000 1.233 83 D CA 0.205 54.238 54.000 0.054 0.000 0.829 83 D CB -0.773 40.059 40.800 0.054 0.000 1.024 83 D HN 0.205 nan 8.370 nan 0.000 0.490 84 G N 1.027 109.863 108.800 0.060 0.000 2.569 84 G HA2 0.408 4.367 3.960 -0.002 0.000 0.249 84 G HA3 0.408 4.367 3.960 -0.002 0.000 0.249 84 G C 0.810 175.755 174.900 0.075 0.000 1.216 84 G CA -0.860 44.280 45.100 0.066 0.000 0.845 84 G HN 0.471 nan 8.290 nan 0.000 0.568 85 I N -1.053 119.569 120.570 0.086 0.000 2.932 85 I HA 0.031 4.200 4.170 -0.002 0.000 0.295 85 I C 0.702 176.871 176.117 0.086 0.000 1.227 85 I CA 0.197 61.562 61.300 0.108 0.000 1.429 85 I CB 0.435 38.493 38.000 0.096 0.000 1.339 85 I HN 0.580 nan 8.210 nan 0.000 0.589 86 Q N 3.773 123.661 119.800 0.146 0.000 2.402 86 Q HA 0.436 4.775 4.340 -0.002 0.000 0.231 86 Q C 0.196 176.306 176.000 0.183 0.000 0.888 86 Q CA 0.307 56.193 55.803 0.139 0.000 0.938 86 Q CB 0.913 29.760 28.738 0.181 0.000 1.086 86 Q HN 0.902 nan 8.270 nan 0.000 0.543 87 A N 0.294 123.274 122.820 0.267 0.000 2.556 87 A HA 0.738 5.057 4.320 -0.002 0.000 0.294 87 A C -1.722 176.007 177.584 0.242 0.000 1.091 87 A CA -0.556 51.665 52.037 0.306 0.000 0.704 87 A CB 2.270 21.578 19.000 0.513 0.000 1.300 87 A HN -0.009 nan 8.150 nan 0.000 0.406 88 V N 0.656 120.649 119.914 0.131 0.000 2.808 88 V HA 0.703 4.822 4.120 -0.002 0.000 0.308 88 V C -0.805 175.302 176.094 0.022 0.000 1.099 88 V CA -0.236 62.057 62.300 -0.012 0.000 0.920 88 V CB 2.334 34.151 31.823 -0.011 0.000 1.014 88 V HN 1.025 nan 8.190 nan 0.000 0.425 89 S N 7.036 122.719 115.700 -0.028 0.000 2.437 89 S HA 0.661 5.130 4.470 -0.002 0.000 0.305 89 S C -0.426 174.097 174.600 -0.127 0.000 1.109 89 S CA -0.357 57.878 58.200 0.059 0.000 1.099 89 S CB 1.101 64.551 63.200 0.416 0.000 1.004 89 S HN 0.606 nan 8.310 nan 0.000 0.475 90 I N 2.687 123.155 120.570 -0.170 0.000 2.312 90 I HA 0.427 4.596 4.170 -0.002 0.000 0.290 90 I C 0.601 176.559 176.117 -0.264 0.000 1.008 90 I CA -0.380 60.787 61.300 -0.223 0.000 1.226 90 I CB 1.300 39.138 38.000 -0.270 0.000 1.371 90 I HN 0.765 nan 8.210 nan 0.000 0.468 91 A N 4.228 126.935 122.820 -0.188 0.000 2.606 91 A HA 0.292 4.611 4.320 -0.002 0.000 0.290 91 A C 0.676 178.275 177.584 0.025 0.000 1.174 91 A CA -0.315 51.655 52.037 -0.110 0.000 0.958 91 A CB -0.242 18.657 19.000 -0.169 0.000 1.194 91 A HN 0.665 nan 8.150 nan 0.000 0.526 92 T N -1.989 112.592 114.554 0.046 0.000 2.788 92 T HA 0.508 4.857 4.350 -0.002 0.000 0.280 92 T C -2.755 172.052 174.700 0.180 0.000 0.984 92 T CA -1.836 60.314 62.100 0.084 0.000 0.972 92 T CB 0.104 68.991 68.868 0.031 0.000 1.039 92 T HN 0.024 nan 8.240 nan 0.000 0.530 93 P HA 0.100 nan 4.420 nan 0.000 0.264 93 P C 0.641 177.821 177.300 -0.199 0.000 1.179 93 P CA -0.142 62.966 63.100 0.014 0.000 0.763 93 P CB 0.293 32.000 31.700 0.013 0.000 0.806 94 N N 2.226 120.722 118.700 -0.340 0.000 2.132 94 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 94 N C 2.000 177.045 175.510 -0.776 0.000 1.015 94 N CA 2.024 54.583 53.050 -0.818 0.000 0.864 94 N CB -1.057 37.344 38.487 -0.142 0.000 1.006 94 N HN 0.589 nan 8.380 nan 0.000 0.430 95 G N -0.336 108.295 108.800 -0.281 0.000 2.498 95 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 95 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 95 G C 1.468 176.244 174.900 -0.208 0.000 1.119 95 G CA 1.556 46.523 45.100 -0.222 0.000 0.766 95 G HN 0.542 nan 8.290 nan 0.000 0.552 96 T N -3.467 110.986 114.554 -0.168 0.000 3.044 96 T HA 0.131 4.480 4.350 -0.002 0.000 0.250 96 T C 1.704 176.384 174.700 -0.032 0.000 1.081 96 T CA 0.388 62.448 62.100 -0.068 0.000 1.040 96 T CB -0.469 68.378 68.868 -0.035 0.000 0.962 96 T HN 0.536 nan 8.240 nan 0.000 0.506 97 H N -0.448 118.511 119.070 -0.184 0.000 2.319 97 H HA -0.126 4.429 4.556 -0.002 0.000 0.297 97 H C 2.028 177.266 175.328 -0.151 0.000 1.097 97 H CA 1.748 57.691 56.048 -0.175 0.000 1.285 97 H CB -0.250 29.411 29.762 -0.168 0.000 1.368 97 H HN 0.410 nan 8.280 nan 0.000 0.495 98 Y N 2.285 122.526 120.300 -0.098 0.000 2.070 98 Y HA -0.312 4.237 4.550 -0.002 0.000 0.280 98 Y C 2.892 178.744 175.900 -0.081 0.000 1.148 98 Y CA 1.787 59.830 58.100 -0.096 0.000 1.125 98 Y CB -0.568 37.826 38.460 -0.109 0.000 0.975 98 Y HN 0.196 nan 8.280 nan 0.000 0.492 99 S N -0.037 115.541 115.700 -0.203 0.000 2.382 99 S HA -0.195 4.274 4.470 -0.002 0.000 0.228 99 S C 2.042 176.466 174.600 -0.293 0.000 1.027 99 S CA 1.616 59.661 58.200 -0.259 0.000 0.991 99 S CB -1.072 62.130 63.200 0.004 0.000 0.823 99 S HN 0.558 nan 8.310 nan 0.000 0.469 100 I N 1.738 122.068 120.570 -0.400 0.000 2.233 100 I HA -0.129 4.039 4.170 -0.002 0.000 0.243 100 I C 2.764 178.745 176.117 -0.226 0.000 1.093 100 I CA 1.414 62.388 61.300 -0.543 0.000 1.380 100 I CB -1.050 36.543 38.000 -0.678 0.000 1.067 100 I HN 0.297 nan 8.210 nan 0.000 0.413 101 T N 0.748 115.156 114.554 -0.243 0.000 2.720 101 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 101 T C 1.931 176.483 174.700 -0.246 0.000 1.037 101 T CA 1.617 63.585 62.100 -0.220 0.000 1.144 101 T CB -0.206 68.544 68.868 -0.196 0.000 0.864 101 T HN 0.287 nan 8.240 nan 0.000 0.444 102 K N 0.933 121.134 120.400 -0.331 0.000 2.032 102 K HA -0.069 4.250 4.320 -0.002 0.000 0.209 102 K C 2.501 178.982 176.600 -0.198 0.000 1.048 102 K CA 1.348 57.447 56.287 -0.314 0.000 0.927 102 K CB -0.342 31.866 32.500 -0.487 0.000 0.712 102 K HN 0.275 nan 8.250 nan 0.000 0.441 103 A N 0.926 123.690 122.820 -0.093 0.000 1.902 103 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 103 A C 2.327 179.826 177.584 -0.143 0.000 1.181 103 A CA 1.867 53.935 52.037 0.052 0.000 0.623 103 A CB -0.847 18.396 19.000 0.405 0.000 0.818 103 A HN 0.505 nan 8.150 nan 0.000 0.443 104 A N -0.141 122.482 122.820 -0.328 0.000 1.877 104 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 104 A C 2.177 179.422 177.584 -0.564 0.000 1.186 104 A CA 1.535 53.048 52.037 -0.873 0.000 0.620 104 A CB -0.655 17.924 19.000 -0.702 0.000 0.822 104 A HN 0.475 nan 8.150 nan 0.000 0.443 105 L N -0.616 120.368 121.223 -0.398 0.000 2.046 105 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 105 L C 2.514 178.988 176.870 -0.661 0.000 1.077 105 L CA 1.707 56.314 54.840 -0.388 0.000 0.747 105 L CB -0.675 41.243 42.059 -0.235 0.000 0.896 105 L HN 0.496 nan 8.230 nan 0.000 0.432 106 E N 0.166 120.017 120.200 -0.582 0.000 2.268 106 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 106 E C 1.723 178.037 176.600 -0.476 0.000 0.995 106 E CA 0.864 56.870 56.400 -0.658 0.000 0.836 106 E CB -0.064 29.480 29.700 -0.259 0.000 0.763 106 E HN 0.460 nan 8.360 nan 0.000 0.491 107 A N 0.631 123.209 122.820 -0.404 0.000 2.370 107 A HA 0.358 4.677 4.320 -0.002 0.000 0.238 107 A C 1.418 178.816 177.584 -0.311 0.000 1.289 107 A CA 0.441 52.293 52.037 -0.309 0.000 0.885 107 A CB -0.366 18.436 19.000 -0.331 0.000 0.961 107 A HN 0.247 nan 8.150 nan 0.000 0.499 108 G N -0.507 108.080 108.800 -0.354 0.000 2.249 108 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.273 108 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.273 108 G C -0.103 174.616 174.900 -0.301 0.000 1.036 108 G CA 0.589 45.529 45.100 -0.267 0.000 0.824 108 G HN 0.510 nan 8.290 nan 0.000 0.504 109 L N 0.510 121.515 121.223 -0.363 0.000 2.329 109 L HA 0.499 4.838 4.340 -0.002 0.000 0.279 109 L C 0.654 177.356 176.870 -0.281 0.000 1.014 109 L CA -1.375 53.268 54.840 -0.328 0.000 0.814 109 L CB 1.222 43.039 42.059 -0.404 0.000 1.257 109 L HN 0.119 nan 8.230 nan 0.000 0.424 110 H N 1.867 120.885 119.070 -0.086 0.000 2.707 110 H HA 0.331 4.886 4.556 -0.002 0.000 0.359 110 H C -0.473 174.800 175.328 -0.092 0.000 1.113 110 H CA -0.004 56.005 56.048 -0.064 0.000 1.422 110 H CB 1.790 31.551 29.762 -0.002 0.000 1.443 110 H HN 0.184 nan 8.280 nan 0.000 0.591 111 V N 3.017 122.931 119.914 0.001 0.000 2.864 111 V HA 0.300 4.419 4.120 -0.002 0.000 0.314 111 V C -0.162 175.805 176.094 -0.212 0.000 1.073 111 V CA -0.801 61.438 62.300 -0.101 0.000 0.956 111 V CB 2.510 34.245 31.823 -0.147 0.000 1.023 111 V HN 0.448 nan 8.190 nan 0.000 0.435 112 V N 2.454 122.227 119.914 -0.234 0.000 2.419 112 V HA 0.330 4.449 4.120 -0.002 0.000 0.287 112 V C -0.556 175.393 176.094 -0.243 0.000 1.017 112 V CA -0.407 61.640 62.300 -0.422 0.000 0.844 112 V CB 1.545 33.088 31.823 -0.467 0.000 1.011 112 V HN 1.018 nan 8.190 nan 0.000 0.429 113 C N 4.651 123.785 119.300 -0.277 0.000 2.329 113 C HA 0.686 5.145 4.460 -0.002 0.000 0.329 113 C C 0.362 175.218 174.990 -0.223 0.000 1.275 113 C CA -0.548 58.304 59.018 -0.276 0.000 1.726 113 C CB 0.875 28.443 27.740 -0.287 0.000 2.291 113 C HN 0.979 nan 8.230 nan 0.000 0.514 114 E N 3.698 123.767 120.200 -0.219 0.000 2.414 114 E HA 0.210 4.559 4.350 -0.002 0.000 0.263 114 E C -0.063 176.502 176.600 -0.059 0.000 1.000 114 E CA 0.386 56.789 56.400 0.006 0.000 0.914 114 E CB 0.567 30.331 29.700 0.106 0.000 0.948 114 E HN 0.683 nan 8.360 nan 0.000 0.444 115 K N 5.224 125.615 120.400 -0.015 0.000 2.258 115 K HA 0.332 4.650 4.320 -0.002 0.000 0.264 115 K C -2.082 174.635 176.600 0.196 0.000 1.007 115 K CA -1.322 54.941 56.287 -0.039 0.000 0.941 115 K CB 0.032 32.337 32.500 -0.325 0.000 0.966 115 K HN 0.342 nan 8.250 nan 0.000 0.480 116 P HA 0.002 nan 4.420 nan 0.000 0.278 116 P C 0.215 177.634 177.300 0.198 0.000 1.266 116 P CA -0.655 62.542 63.100 0.162 0.000 0.807 116 P CB 0.803 32.630 31.700 0.213 0.000 1.094 117 L N 1.187 122.474 121.223 0.106 0.000 2.093 117 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 117 L C 0.847 177.769 176.870 0.086 0.000 1.085 117 L CA 1.899 56.781 54.840 0.070 0.000 0.755 117 L CB -0.577 41.513 42.059 0.051 0.000 0.904 117 L HN 0.755 nan 8.230 nan 0.000 0.435 118 C N -6.467 112.861 119.300 0.046 0.000 3.253 118 C HA 0.310 4.769 4.460 -0.002 0.000 0.361 118 C C 0.859 175.837 174.990 -0.019 0.000 1.498 118 C CA -1.040 57.921 59.018 -0.094 0.000 1.163 118 C CB -0.328 27.435 27.740 0.038 0.000 1.687 118 C HN 0.084 nan 8.230 nan 0.000 0.430 119 F N 1.848 121.805 119.950 0.011 0.000 2.622 119 F HA 0.296 4.822 4.527 -0.002 0.000 0.288 119 F C 1.660 177.445 175.800 -0.025 0.000 1.120 119 F CA 0.979 58.974 58.000 -0.009 0.000 1.423 119 F CB -0.375 38.607 39.000 -0.031 0.000 1.127 119 F HN 0.943 nan 8.300 nan 0.000 0.588 120 T N -3.117 111.508 114.554 0.118 0.000 2.908 120 T HA 0.483 4.832 4.350 -0.002 0.000 0.290 120 T C 0.956 175.663 174.700 0.013 0.000 1.034 120 T CA -0.493 61.629 62.100 0.037 0.000 1.010 120 T CB 2.124 70.980 68.868 -0.021 0.000 1.068 120 T HN -0.217 nan 8.240 nan 0.000 0.481 121 V N 1.439 121.357 119.914 0.006 0.000 2.343 121 V HA -0.116 4.003 4.120 -0.002 0.000 0.247 121 V C 2.905 178.999 176.094 -0.000 0.000 1.051 121 V CA 2.093 64.398 62.300 0.008 0.000 1.036 121 V CB -0.812 31.003 31.823 -0.014 0.000 0.654 121 V HN 1.031 nan 8.190 nan 0.000 0.451 122 E N 0.308 120.494 120.200 -0.024 0.000 2.085 122 E HA -0.283 4.065 4.350 -0.002 0.000 0.194 122 E C 2.229 178.812 176.600 -0.027 0.000 0.994 122 E CA 1.961 58.346 56.400 -0.025 0.000 0.801 122 E CB -0.119 29.554 29.700 -0.045 0.000 0.743 122 E HN 0.731 nan 8.360 nan 0.000 0.453 123 Q N -0.174 119.569 119.800 -0.096 0.000 2.046 123 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 123 Q C 2.268 178.326 176.000 0.097 0.000 0.975 123 Q CA 1.498 57.211 55.803 -0.150 0.000 0.836 123 Q CB -0.240 28.186 28.738 -0.519 0.000 0.896 123 Q HN 0.329 nan 8.270 nan 0.000 0.428 124 A N 1.429 124.289 122.820 0.066 0.000 1.940 124 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 124 A C 1.918 179.548 177.584 0.077 0.000 1.176 124 A CA 1.473 53.564 52.037 0.091 0.000 0.631 124 A CB -0.354 18.692 19.000 0.077 0.000 0.814 124 A HN 0.246 nan 8.150 nan 0.000 0.446 125 E N 0.257 120.495 120.200 0.063 0.000 2.150 125 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 125 E C 1.598 178.239 176.600 0.067 0.000 0.985 125 E CA 0.976 57.411 56.400 0.058 0.000 0.814 125 E CB -0.422 29.309 29.700 0.051 0.000 0.752 125 E HN 0.602 nan 8.360 nan 0.000 0.466 126 N N 1.099 119.859 118.700 0.100 0.000 2.084 126 N HA -0.099 4.640 4.740 -0.002 0.000 0.190 126 N C 2.127 177.694 175.510 0.095 0.000 1.030 126 N CA 0.738 53.862 53.050 0.124 0.000 0.849 126 N CB -0.434 38.187 38.487 0.223 0.000 1.012 126 N HN 0.179 nan 8.380 nan 0.000 0.423 127 L N 0.640 121.927 121.223 0.106 0.000 2.083 127 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 127 L C 2.612 179.458 176.870 -0.039 0.000 1.083 127 L CA 0.931 55.784 54.840 0.022 0.000 0.752 127 L CB -0.346 41.731 42.059 0.030 0.000 0.899 127 L HN 0.187 nan 8.230 nan 0.000 0.433 128 R N 0.727 121.199 120.500 -0.046 0.000 2.081 128 R HA -0.196 4.143 4.340 -0.002 0.000 0.235 128 R C 2.082 178.245 176.300 -0.229 0.000 1.131 128 R CA 1.706 57.706 56.100 -0.167 0.000 0.960 128 R CB -0.072 30.183 30.300 -0.077 0.000 0.856 128 R HN 0.387 nan 8.270 nan 0.000 0.436 129 E N 0.467 120.641 120.200 -0.042 0.000 2.051 129 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 129 E C 2.106 178.714 176.600 0.014 0.000 0.991 129 E CA 1.591 58.008 56.400 0.029 0.000 0.799 129 E CB -0.114 29.621 29.700 0.057 0.000 0.748 129 E HN 0.336 nan 8.360 nan 0.000 0.449 130 L N 0.499 121.735 121.223 0.021 0.000 2.046 130 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 130 L C 2.666 179.595 176.870 0.098 0.000 1.077 130 L CA 0.992 55.890 54.840 0.096 0.000 0.747 130 L CB -0.450 41.668 42.059 0.098 0.000 0.896 130 L HN 0.155 nan 8.230 nan 0.000 0.432 131 S N -0.911 114.769 115.700 -0.033 0.000 2.359 131 S HA -0.236 4.233 4.470 -0.002 0.000 0.224 131 S C 2.078 176.677 174.600 -0.003 0.000 1.035 131 S CA 1.371 59.533 58.200 -0.063 0.000 1.018 131 S CB -0.266 62.821 63.200 -0.188 0.000 0.876 131 S HN 0.460 nan 8.310 nan 0.000 0.448 132 H N 1.009 120.103 119.070 0.040 0.000 2.357 132 H HA 0.061 4.616 4.556 -0.002 0.000 0.301 132 H C 2.242 177.558 175.328 -0.020 0.000 1.082 132 H CA 1.561 57.621 56.048 0.020 0.000 1.342 132 H CB -0.596 29.175 29.762 0.016 0.000 1.389 132 H HN 0.510 nan 8.280 nan 0.000 0.511 133 K N 0.458 120.889 120.400 0.051 0.000 2.009 133 K HA -0.159 4.160 4.320 -0.002 0.000 0.210 133 K C 1.434 177.893 176.600 -0.235 0.000 1.049 133 K CA 1.425 57.629 56.287 -0.138 0.000 0.929 133 K CB 0.006 32.338 32.500 -0.280 0.000 0.714 133 K HN 0.385 nan 8.250 nan 0.000 0.440 134 H N -0.138 118.930 119.070 -0.004 0.000 2.539 134 H HA 0.012 4.566 4.556 -0.002 0.000 0.267 134 H C 0.123 175.431 175.328 -0.034 0.000 0.982 134 H CA 0.522 56.548 56.048 -0.037 0.000 1.146 134 H CB -0.165 29.551 29.762 -0.076 0.000 1.382 134 H HN 0.366 nan 8.280 nan 0.000 0.577 135 N N 1.801 120.553 118.700 0.087 0.000 2.688 135 N HA -0.203 4.536 4.740 -0.002 0.000 0.258 135 N C -1.106 174.454 175.510 0.083 0.000 1.016 135 N CA 0.263 53.369 53.050 0.093 0.000 0.747 135 N CB -0.380 38.147 38.487 0.066 0.000 0.895 135 N HN 0.176 nan 8.380 nan 0.000 0.543 136 R N 0.724 121.273 120.500 0.081 0.000 2.686 136 R HA 0.517 4.856 4.340 -0.002 0.000 0.283 136 R C 0.470 176.891 176.300 0.200 0.000 0.978 136 R CA -0.878 55.261 56.100 0.065 0.000 0.897 136 R CB 0.889 31.090 30.300 -0.165 0.000 1.192 136 R HN 0.438 nan 8.270 nan 0.000 0.457 137 I N -1.438 119.372 120.570 0.400 0.000 2.886 137 I HA 0.487 4.655 4.170 -0.002 0.000 0.299 137 I C -0.380 175.787 176.117 0.084 0.000 1.044 137 I CA -0.606 60.808 61.300 0.190 0.000 1.310 137 I CB 1.141 39.194 38.000 0.089 0.000 1.441 137 I HN 0.113 nan 8.210 nan 0.000 0.578 138 V N 4.278 124.217 119.914 0.042 0.000 2.443 138 V HA 0.469 4.588 4.120 -0.002 0.000 0.272 138 V C 0.525 176.566 176.094 -0.088 0.000 1.002 138 V CA -0.382 61.880 62.300 -0.063 0.000 0.840 138 V CB 0.652 32.435 31.823 -0.067 0.000 1.042 138 V HN 1.024 nan 8.190 nan 0.000 0.446 139 G N 2.766 111.387 108.800 -0.299 0.000 2.444 139 G HA2 0.577 4.536 3.960 -0.002 0.000 0.268 139 G HA3 0.577 4.536 3.960 -0.002 0.000 0.268 139 G C -0.722 173.916 174.900 -0.436 0.000 1.203 139 G CA -0.310 44.512 45.100 -0.463 0.000 0.835 139 G HN 0.489 nan 8.290 nan 0.000 0.543 140 V N 0.910 120.712 119.914 -0.187 0.000 2.540 140 V HA 0.317 4.436 4.120 -0.002 0.000 0.302 140 V C 0.721 176.678 176.094 -0.228 0.000 1.035 140 V CA -0.615 61.532 62.300 -0.256 0.000 0.873 140 V CB 1.891 33.542 31.823 -0.287 0.000 0.992 140 V HN 0.975 nan 8.190 nan 0.000 0.428 141 T N 0.706 115.097 114.554 -0.272 0.000 4.647 141 T HA 0.129 4.478 4.350 -0.002 0.000 0.224 141 T C -0.183 174.365 174.700 -0.252 0.000 0.928 141 T CA 0.098 62.026 62.100 -0.288 0.000 0.969 141 T CB -1.162 67.605 68.868 -0.170 0.000 1.425 141 T HN 0.436 nan 8.240 nan 0.000 1.045 142 Y N 1.411 121.678 120.300 -0.056 0.000 2.767 142 Y HA 0.460 5.009 4.550 -0.002 0.000 0.354 142 Y C 1.779 177.699 175.900 0.034 0.000 1.292 142 Y CA -1.312 56.890 58.100 0.171 0.000 1.749 142 Y CB -0.236 38.207 38.460 -0.029 0.000 1.841 142 Y HN 0.552 nan 8.280 nan 0.000 0.454 143 G N -0.261 108.459 108.800 -0.135 0.000 2.462 143 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 143 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 143 G C 1.152 175.908 174.900 -0.240 0.000 1.121 143 G CA 0.652 45.412 45.100 -0.566 0.000 0.758 143 G HN 0.558 nan 8.290 nan 0.000 0.559 144 Y N 0.976 121.398 120.300 0.203 0.000 2.403 144 Y HA 0.082 4.631 4.550 -0.001 0.000 0.291 144 Y C 2.878 178.858 175.900 0.133 0.000 1.143 144 Y CA 0.399 58.671 58.100 0.285 0.000 1.257 144 Y CB -0.239 38.439 38.460 0.364 0.000 0.984 144 Y HN 0.248 nan 8.280 nan 0.000 0.550 145 A N -0.048 122.900 122.820 0.214 0.000 2.239 145 A HA 0.055 4.374 4.320 -0.002 0.000 0.209 145 A C 2.420 179.995 177.584 -0.016 0.000 1.171 145 A CA 1.117 53.206 52.037 0.086 0.000 0.768 145 A CB -1.093 18.069 19.000 0.271 0.000 0.790 145 A HN 0.446 nan 8.150 nan 0.000 0.478 146 G N -1.558 107.195 108.800 -0.078 0.000 2.712 146 G HA2 0.007 3.966 3.960 -0.002 0.000 0.212 146 G HA3 0.007 3.966 3.960 -0.002 0.000 0.212 146 G C 0.570 175.399 174.900 -0.118 0.000 1.142 146 G CA -0.137 44.878 45.100 -0.141 0.000 0.789 146 G HN 0.616 nan 8.290 nan 0.000 0.535 147 H N 0.661 119.740 119.070 0.015 0.000 2.848 147 H HA 0.155 4.710 4.556 -0.002 0.000 0.317 147 H C 1.355 176.660 175.328 -0.038 0.000 1.046 147 H CA 0.023 56.099 56.048 0.047 0.000 1.470 147 H CB 1.405 31.256 29.762 0.149 0.000 1.483 147 H HN 0.138 nan 8.280 nan 0.000 0.548 148 Q N 2.663 122.540 119.800 0.127 0.000 2.096 148 Q HA -0.166 4.173 4.340 -0.002 0.000 0.208 148 Q C 2.222 178.230 176.000 0.013 0.000 0.993 148 Q CA 1.343 57.179 55.803 0.054 0.000 0.862 148 Q CB -0.137 28.642 28.738 0.068 0.000 0.915 148 Q HN 0.642 nan 8.270 nan 0.000 0.416 149 L N -0.063 121.184 121.223 0.041 0.000 2.353 149 L HA -0.149 4.190 4.340 -0.002 0.000 0.220 149 L C 1.679 178.448 176.870 -0.167 0.000 1.133 149 L CA 0.250 55.088 54.840 -0.003 0.000 0.798 149 L CB -0.441 41.702 42.059 0.139 0.000 0.922 149 L HN 0.317 nan 8.230 nan 0.000 0.445 150 I N -0.460 119.937 120.570 -0.289 0.000 2.353 150 I HA -0.169 3.999 4.170 -0.002 0.000 0.248 150 I C 2.502 178.491 176.117 -0.213 0.000 1.119 150 I CA 1.146 62.230 61.300 -0.361 0.000 1.417 150 I CB -0.839 36.920 38.000 -0.401 0.000 1.078 150 I HN 0.273 nan 8.210 nan 0.000 0.421 151 E N 0.446 120.557 120.200 -0.147 0.000 2.107 151 E HA -0.231 4.118 4.350 -0.002 0.000 0.191 151 E C 2.046 178.574 176.600 -0.120 0.000 0.982 151 E CA 0.866 57.192 56.400 -0.124 0.000 0.809 151 E CB -0.173 29.477 29.700 -0.083 0.000 0.756 151 E HN 0.437 nan 8.360 nan 0.000 0.459 152 Q N 1.079 120.830 119.800 -0.081 0.000 2.050 152 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 152 Q C 1.989 177.933 176.000 -0.095 0.000 0.980 152 Q CA 2.149 57.919 55.803 -0.054 0.000 0.840 152 Q CB -0.516 28.221 28.738 -0.002 0.000 0.898 152 Q HN 0.184 nan 8.270 nan 0.000 0.424 153 A N 0.699 123.455 122.820 -0.105 0.000 1.908 153 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 153 A C 2.211 179.720 177.584 -0.125 0.000 1.181 153 A CA 1.752 53.724 52.037 -0.109 0.000 0.627 153 A CB -0.741 18.197 19.000 -0.102 0.000 0.818 153 A HN 0.455 nan 8.150 nan 0.000 0.445 154 R N -0.113 120.301 120.500 -0.145 0.000 2.083 154 R HA -0.106 4.233 4.340 -0.002 0.000 0.237 154 R C 0.531 176.742 176.300 -0.149 0.000 1.137 154 R CA 1.165 57.175 56.100 -0.151 0.000 0.951 154 R CB -0.199 30.002 30.300 -0.165 0.000 0.851 154 R HN 0.496 nan 8.270 nan 0.000 0.434 158 A N 1.057 123.832 122.820 -0.075 0.000 2.067 158 A HA 0.201 4.520 4.320 -0.002 0.000 0.219 158 A C 2.040 179.598 177.584 -0.042 0.000 1.158 158 A CA 1.866 53.865 52.037 -0.064 0.000 0.661 158 A CB -0.405 18.547 19.000 -0.081 0.000 0.801 158 A HN 0.445 nan 8.150 nan 0.000 0.452 159 A N -1.774 121.024 122.820 -0.038 0.000 2.251 159 A HA 0.431 4.750 4.320 -0.002 0.000 0.209 159 A C 1.678 179.258 177.584 -0.006 0.000 1.187 159 A CA 1.060 53.088 52.037 -0.015 0.000 0.823 159 A CB -0.824 18.172 19.000 -0.008 0.000 0.846 159 A HN 1.802 nan 8.150 nan 0.000 0.486 160 G N -0.381 108.413 108.800 -0.010 0.000 2.143 160 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.248 160 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.248 160 G C 0.574 175.493 174.900 0.033 0.000 0.991 160 G CA 0.536 45.639 45.100 0.006 0.000 0.689 160 G HN 0.399 nan 8.290 nan 0.000 0.522 161 E N -0.709 119.514 120.200 0.039 0.000 2.204 161 E HA -0.036 4.313 4.350 -0.002 0.000 0.195 161 E C 2.277 178.991 176.600 0.189 0.000 0.990 161 E CA 0.942 57.414 56.400 0.120 0.000 0.821 161 E CB -0.029 29.694 29.700 0.038 0.000 0.750 161 E HN 0.536 nan 8.360 nan 0.000 0.477 162 L N -0.915 120.378 121.223 0.116 0.000 2.607 162 L HA 0.200 4.538 4.340 -0.002 0.000 0.228 162 L C 1.338 178.234 176.870 0.044 0.000 1.123 162 L CA 0.833 55.733 54.840 0.099 0.000 0.890 162 L CB -0.239 41.862 42.059 0.070 0.000 1.103 162 L HN 0.145 nan 8.230 nan 0.000 0.468 163 G N -0.460 108.360 108.800 0.033 0.000 2.509 163 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.259 163 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.259 163 G C -0.403 174.497 174.900 -0.000 0.000 1.169 163 G CA -0.176 44.932 45.100 0.014 0.000 0.953 163 G HN 0.183 nan 8.290 nan 0.000 0.563 164 D N 1.012 121.409 120.400 -0.005 0.000 2.277 164 D HA 0.426 5.065 4.640 -0.002 0.000 0.249 164 D C 0.695 176.983 176.300 -0.019 0.000 1.134 164 D CA -0.164 53.828 54.000 -0.014 0.000 0.863 164 D CB 1.651 42.445 40.800 -0.010 0.000 1.143 164 D HN 0.380 nan 8.370 nan 0.000 0.458 165 V N 4.021 123.914 119.914 -0.035 0.000 2.585 165 V HA 0.047 4.166 4.120 -0.002 0.000 0.296 165 V C 1.082 177.156 176.094 -0.033 0.000 1.035 165 V CA 0.342 62.613 62.300 -0.048 0.000 1.084 165 V CB 0.353 32.122 31.823 -0.091 0.000 0.953 165 V HN 0.343 nan 8.190 nan 0.000 0.483 172 F N 1.591 121.447 119.950 -0.158 0.000 3.228 172 F HA 0.757 5.283 4.527 -0.002 0.000 0.385 172 F C -1.785 173.786 175.800 -0.383 0.000 1.247 172 F CA -0.303 57.595 58.000 -0.171 0.000 1.211 172 F CB 1.512 40.471 39.000 -0.068 0.000 1.719 172 F HN 0.858 nan 8.300 nan 0.000 0.630 173 A N 4.857 127.584 122.820 -0.154 0.000 2.410 173 A HA 0.666 4.985 4.320 -0.002 0.000 0.289 173 A C -1.275 176.157 177.584 -0.253 0.000 1.200 173 A CA -0.493 51.189 52.037 -0.592 0.000 0.751 173 A CB 0.109 18.098 19.000 -1.685 0.000 1.161 173 A HN 0.852 nan 8.150 nan 0.000 0.459 174 H N -0.496 118.506 119.070 -0.113 0.000 2.693 174 H HA 0.791 5.346 4.556 -0.002 0.000 0.348 174 H C 0.670 175.927 175.328 -0.119 0.000 1.222 174 H CA -0.446 55.568 56.048 -0.055 0.000 1.270 174 H CB 1.668 31.497 29.762 0.112 0.000 1.798 174 H HN 0.377 nan 8.280 nan 0.000 0.592 175 G N -0.513 108.251 108.800 -0.061 0.000 3.735 175 G HA2 0.052 4.011 3.960 -0.002 0.000 0.283 175 G HA3 0.052 4.011 3.960 -0.002 0.000 0.283 175 G C -0.089 174.813 174.900 0.003 0.000 1.007 175 G CA -0.340 44.711 45.100 -0.081 0.000 0.821 175 G HN 0.467 nan 8.290 nan 0.000 0.505 176 F N 0.547 120.675 119.950 0.298 0.000 2.307 176 F HA 0.044 4.570 4.527 -0.001 0.000 0.301 176 F C 1.888 177.802 175.800 0.191 0.000 1.076 176 F CA 0.995 59.075 58.000 0.134 0.000 1.383 176 F CB -0.055 38.902 39.000 -0.070 0.000 1.055 176 F HN 0.359 nan 8.300 nan 0.000 0.526 177 H N -2.241 117.058 119.070 0.382 0.000 2.472 177 H HA 0.200 4.755 4.556 -0.002 0.000 0.287 177 H C 1.642 177.067 175.328 0.162 0.000 1.112 177 H CA -0.194 56.010 56.048 0.261 0.000 1.021 177 H CB 0.252 30.199 29.762 0.308 0.000 1.635 177 H HN -0.010 nan 8.280 nan 0.000 0.559 178 S N 0.535 116.367 115.700 0.220 0.000 2.423 178 S HA -0.016 4.453 4.470 -0.002 0.000 0.231 178 S C 1.442 176.115 174.600 0.121 0.000 1.014 178 S CA 0.609 58.884 58.200 0.124 0.000 0.965 178 S CB 0.184 63.421 63.200 0.061 0.000 0.785 178 S HN 0.517 nan 8.310 nan 0.000 0.495 199 P HA 0.158 nan 4.420 nan 0.000 0.241 199 P C 0.564 177.772 177.300 -0.153 0.000 1.191 199 P CA 1.207 64.167 63.100 -0.234 0.000 0.771 199 P CB 0.438 32.043 31.700 -0.159 0.000 0.929 200 S N -2.404 113.214 115.700 -0.136 0.000 2.688 200 S HA 0.417 4.886 4.470 -0.002 0.000 0.275 200 S C -0.422 174.222 174.600 0.073 0.000 1.175 200 S CA -0.652 57.529 58.200 -0.032 0.000 0.818 200 S CB 1.295 64.478 63.200 -0.029 0.000 1.157 200 S HN -0.052 nan 8.310 nan 0.000 0.482 201 Y N 0.835 121.115 120.300 -0.034 0.000 3.052 201 Y HA 0.366 4.915 4.550 -0.002 0.000 0.176 201 Y C 2.153 178.072 175.900 0.032 0.000 0.916 201 Y CA 1.529 59.631 58.100 0.004 0.000 1.720 201 Y CB -0.717 37.748 38.460 0.007 0.000 1.299 201 Y HN 0.649 nan 8.280 nan 0.000 0.428 202 V N 0.787 120.333 119.914 -0.613 0.000 2.490 202 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 202 V C 2.157 178.132 176.094 -0.198 0.000 1.061 202 V CA 2.110 64.054 62.300 -0.594 0.000 1.064 202 V CB -1.344 30.168 31.823 -0.519 0.000 0.670 202 V HN 0.505 nan 8.190 nan 0.000 0.461 203 L N 1.228 122.416 121.223 -0.058 0.000 2.012 203 L HA -0.045 4.294 4.340 -0.002 0.000 0.210 203 L C 2.798 179.819 176.870 0.252 0.000 1.073 203 L CA 2.066 56.977 54.840 0.119 0.000 0.748 203 L CB -1.134 40.918 42.059 -0.012 0.000 0.891 203 L HN 0.516 nan 8.230 nan 0.000 0.431 204 G N -1.331 107.561 108.800 0.155 0.000 2.453 204 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.215 204 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.215 204 G C 1.150 176.127 174.900 0.130 0.000 1.147 204 G CA 0.661 45.881 45.100 0.200 0.000 0.802 204 G HN 0.319 nan 8.290 nan 0.000 0.535 205 D N 0.007 120.435 120.400 0.047 0.000 2.097 205 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 205 D C 2.596 178.857 176.300 -0.065 0.000 0.984 205 D CA 2.114 56.122 54.000 0.014 0.000 0.826 205 D CB 0.146 40.919 40.800 -0.044 0.000 0.973 205 D HN 0.304 nan 8.370 nan 0.000 0.460 206 V N -3.835 115.960 119.914 -0.198 0.000 3.371 206 V HA 0.463 4.582 4.120 -0.002 0.000 0.246 206 V C 2.205 178.286 176.094 -0.021 0.000 1.303 206 V CA 0.538 62.596 62.300 -0.403 0.000 1.156 206 V CB -0.342 30.810 31.823 -1.118 0.000 0.929 206 V HN 0.118 nan 8.190 nan 0.000 0.459 207 G N 2.322 111.151 108.800 0.049 0.000 2.469 207 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.219 207 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.219 207 G C 1.625 176.543 174.900 0.030 0.000 1.150 207 G CA 2.366 47.578 45.100 0.186 0.000 0.763 207 G HN 0.729 nan 8.290 nan 0.000 0.561 208 T N -2.450 112.149 114.554 0.074 0.000 3.007 208 T HA -0.037 4.312 4.350 -0.002 0.000 0.270 208 T C 1.932 176.640 174.700 0.013 0.000 1.107 208 T CA 1.260 63.333 62.100 -0.046 0.000 1.118 208 T CB -0.367 68.612 68.868 0.184 0.000 0.889 208 T HN 0.344 nan 8.240 nan 0.000 0.506 209 H N 2.626 121.879 119.070 0.306 0.000 2.270 209 H HA 0.036 4.591 4.556 -0.002 0.000 0.299 209 H C -0.249 175.220 175.328 0.236 0.000 1.077 209 H CA 1.458 57.773 56.048 0.446 0.000 1.294 209 H CB -1.390 28.779 29.762 0.679 0.000 1.371 209 H HN 0.372 nan 8.280 nan 0.000 0.491 210 P HA -0.116 nan 4.420 nan 0.000 0.220 210 P C 1.969 179.262 177.300 -0.013 0.000 1.148 210 P CA 0.780 63.962 63.100 0.136 0.000 0.803 210 P CB -0.085 31.696 31.700 0.135 0.000 0.782 211 L N -0.681 120.461 121.223 -0.135 0.000 2.042 211 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 211 L C 2.652 179.379 176.870 -0.238 0.000 1.076 211 L CA 1.800 56.454 54.840 -0.309 0.000 0.749 211 L CB -1.656 40.009 42.059 -0.657 0.000 0.893 211 L HN -0.149 nan 8.230 nan 0.000 0.432 212 Y N -0.681 119.410 120.300 -0.348 0.000 2.314 212 Y HA -0.133 4.416 4.550 -0.002 0.000 0.293 212 Y C 2.129 177.919 175.900 -0.183 0.000 1.129 212 Y CA 1.354 59.230 58.100 -0.373 0.000 1.201 212 Y CB -0.201 37.859 38.460 -0.667 0.000 0.999 212 Y HN 0.174 nan 8.280 nan 0.000 0.541 213 L N -0.373 120.721 121.223 -0.216 0.000 2.046 213 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 213 L C 2.714 179.405 176.870 -0.298 0.000 1.077 213 L CA 1.764 56.451 54.840 -0.255 0.000 0.747 213 L CB -0.922 41.084 42.059 -0.089 0.000 0.896 213 L HN 0.354 nan 8.230 nan 0.000 0.432 214 S N -0.607 114.961 115.700 -0.221 0.000 2.402 214 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 214 S C 1.827 176.275 174.600 -0.254 0.000 1.021 214 S CA 1.190 59.275 58.200 -0.191 0.000 0.974 214 S CB -0.247 62.885 63.200 -0.114 0.000 0.800 214 S HN 0.408 nan 8.310 nan 0.000 0.484 215 E N 1.898 121.902 120.200 -0.326 0.000 2.077 215 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 215 E C 0.762 177.142 176.600 -0.367 0.000 0.989 215 E CA 0.756 56.964 56.400 -0.319 0.000 0.800 215 E CB -0.739 28.770 29.700 -0.317 0.000 0.746 215 E HN 0.441 nan 8.360 nan 0.000 0.452 219 P HA -0.160 nan 4.420 nan 0.000 0.219 219 P C 0.376 177.623 177.300 -0.088 0.000 1.146 219 P CA 1.320 64.352 63.100 -0.113 0.000 0.808 219 P CB 0.412 32.055 31.700 -0.095 0.000 0.779 220 D N -0.846 119.498 120.400 -0.093 0.000 2.349 220 D HA 0.050 4.689 4.640 -0.002 0.000 0.215 220 D C 0.793 177.042 176.300 -0.084 0.000 1.016 220 D CA 0.027 53.984 54.000 -0.072 0.000 0.870 220 D CB -0.101 40.661 40.800 -0.063 0.000 0.917 220 D HN 0.163 nan 8.370 nan 0.000 0.524 221 L N 1.453 122.592 121.223 -0.140 0.000 2.410 221 L HA 0.114 4.452 4.340 -0.002 0.000 0.273 221 L C 0.150 176.976 176.870 -0.072 0.000 1.152 221 L CA 0.450 55.175 54.840 -0.192 0.000 0.855 221 L CB 0.423 42.212 42.059 -0.450 0.000 1.129 221 L HN -0.282 nan 8.230 nan 0.000 0.463 222 K N 5.596 126.013 120.400 0.027 0.000 2.345 222 K HA 0.503 4.822 4.320 -0.002 0.000 0.255 222 K C -0.926 175.774 176.600 0.166 0.000 0.934 222 K CA -0.631 55.703 56.287 0.078 0.000 0.801 222 K CB 1.873 34.412 32.500 0.064 0.000 1.137 222 K HN 0.435 nan 8.250 nan 0.000 0.424 223 I N 3.269 123.858 120.570 0.031 0.000 2.496 223 I HA -0.014 4.155 4.170 -0.002 0.000 0.285 223 I C 1.442 177.571 176.117 0.020 0.000 1.080 223 I CA 0.192 61.440 61.300 -0.087 0.000 1.404 223 I CB 0.816 38.486 38.000 -0.551 0.000 1.403 223 I HN 0.726 nan 8.210 nan 0.000 0.539 224 K N 7.013 127.435 120.400 0.035 0.000 2.121 224 K HA 0.160 4.479 4.320 -0.002 0.000 0.203 224 K C 0.296 176.952 176.600 0.094 0.000 1.041 224 K CA 0.464 56.789 56.287 0.063 0.000 0.969 224 K CB 0.476 32.978 32.500 0.004 0.000 0.799 224 K HN 0.729 nan 8.250 nan 0.000 0.456 225 R N -0.252 120.286 120.500 0.064 0.000 2.716 225 R HA 0.453 4.791 4.340 -0.002 0.000 0.271 225 R C -1.472 174.995 176.300 0.278 0.000 1.028 225 R CA -1.089 55.102 56.100 0.152 0.000 0.883 225 R CB 0.953 31.281 30.300 0.048 0.000 1.250 225 R HN 0.071 nan 8.270 nan 0.000 0.465 229 S N 4.225 119.917 115.700 -0.013 0.000 2.552 229 S HA 0.847 5.316 4.470 -0.002 0.000 0.314 229 S C -0.584 174.040 174.600 0.041 0.000 1.099 229 S CA -0.565 57.649 58.200 0.023 0.000 1.070 229 S CB 0.482 63.736 63.200 0.091 0.000 0.998 229 S HN 1.002 nan 8.310 nan 0.000 0.474 230 R N 2.787 123.274 120.500 -0.023 0.000 2.807 230 R HA 0.797 5.136 4.340 -0.002 0.000 0.276 230 R C -1.453 174.795 176.300 -0.086 0.000 0.979 230 R CA -0.977 55.093 56.100 -0.050 0.000 0.928 230 R CB 1.076 31.334 30.300 -0.070 0.000 1.191 230 R HN 0.451 nan 8.270 nan 0.000 0.471 231 Q N 0.417 120.139 119.800 -0.130 0.000 2.451 231 Q HA 0.445 4.784 4.340 -0.002 0.000 0.281 231 Q C -1.262 174.598 176.000 -0.233 0.000 1.099 231 Q CA -0.926 54.707 55.803 -0.283 0.000 0.806 231 Q CB 2.787 31.140 28.738 -0.642 0.000 1.419 231 Q HN 0.662 nan 8.270 nan 0.000 0.427 232 S N 1.271 116.815 115.700 -0.260 0.000 2.406 232 S HA 0.321 4.790 4.470 -0.002 0.000 0.224 232 S C -0.292 174.229 174.600 -0.131 0.000 1.426 232 S CA -0.389 57.747 58.200 -0.106 0.000 1.179 232 S CB -0.171 62.993 63.200 -0.060 0.000 1.042 232 S HN 0.517 nan 8.310 nan 0.000 0.479 233 F N 1.331 121.309 119.950 0.047 0.000 2.216 233 F HA -0.016 4.510 4.527 -0.002 0.000 0.300 233 F C 1.304 177.129 175.800 0.041 0.000 1.085 233 F CA 0.678 58.706 58.000 0.047 0.000 1.326 233 F CB 0.061 39.096 39.000 0.058 0.000 1.027 233 F HN 0.271 nan 8.300 nan 0.000 0.497 234 V N 1.066 121.100 119.914 0.201 0.000 2.267 234 V HA 0.281 4.400 4.120 -0.002 0.000 0.254 234 V C 1.195 177.325 176.094 0.061 0.000 1.144 234 V CA -0.141 62.231 62.300 0.120 0.000 0.992 234 V CB -0.128 31.757 31.823 0.103 0.000 1.199 234 V HN 0.301 nan 8.190 nan 0.000 0.493 235 A N 4.280 127.126 122.820 0.043 0.000 1.969 235 A HA -0.285 4.034 4.320 -0.002 0.000 0.223 235 A C 2.469 180.051 177.584 -0.004 0.000 1.218 235 A CA 2.750 54.792 52.037 0.008 0.000 0.667 235 A CB -0.720 18.285 19.000 0.009 0.000 0.826 235 A HN 1.046 nan 8.150 nan 0.000 0.472 236 S N -0.300 115.399 115.700 -0.001 0.000 2.440 236 S HA -0.239 4.230 4.470 -0.002 0.000 0.240 236 S C 1.818 176.401 174.600 -0.028 0.000 1.014 236 S CA 1.474 59.665 58.200 -0.015 0.000 0.980 236 S CB -0.496 62.695 63.200 -0.015 0.000 0.775 236 S HN 0.697 nan 8.310 nan 0.000 0.499 237 R N 1.717 122.202 120.500 -0.024 0.000 2.153 237 R HA 0.323 4.662 4.340 -0.002 0.000 0.218 237 R C 1.297 177.577 176.300 -0.034 0.000 1.072 237 R CA 0.536 56.613 56.100 -0.039 0.000 0.990 237 R CB -0.638 29.651 30.300 -0.019 0.000 0.889 237 R HN 0.510 nan 8.270 nan 0.000 0.452 238 A N 2.785 125.588 122.820 -0.029 0.000 2.586 238 A HA -0.000 4.319 4.320 -0.002 0.000 0.231 238 A C -1.211 176.348 177.584 -0.041 0.000 1.055 238 A CA -0.601 51.414 52.037 -0.036 0.000 0.756 238 A CB -0.085 18.890 19.000 -0.041 0.000 0.988 238 A HN 0.155 nan 8.150 nan 0.000 0.509 239 P HA 0.065 nan 4.420 nan 0.000 0.245 239 P C -0.136 177.140 177.300 -0.040 0.000 1.212 239 P CA 0.377 63.450 63.100 -0.046 0.000 0.774 239 P CB -0.086 31.584 31.700 -0.050 0.000 0.999 240 L N 2.061 123.267 121.223 -0.029 0.000 2.410 240 L HA 0.113 4.452 4.340 -0.002 0.000 0.273 240 L C 1.248 178.148 176.870 0.050 0.000 1.144 240 L CA -0.329 54.515 54.840 0.008 0.000 0.863 240 L CB 0.234 42.296 42.059 0.005 0.000 1.140 240 L HN 0.054 nan 8.230 nan 0.000 0.463 241 E N 3.225 123.464 120.200 0.066 0.000 2.301 241 E HA 0.074 4.423 4.350 -0.002 0.000 0.275 241 E C -0.613 176.087 176.600 0.168 0.000 1.030 241 E CA -0.621 55.817 56.400 0.063 0.000 0.852 241 E CB 1.586 31.281 29.700 -0.009 0.000 1.060 241 E HN 0.630 nan 8.360 nan 0.000 0.401 242 D N 1.892 122.395 120.400 0.172 0.000 2.431 242 D HA 0.118 4.757 4.640 -0.002 0.000 0.213 242 D C -0.201 176.162 176.300 0.106 0.000 1.130 242 D CA -0.312 53.826 54.000 0.229 0.000 0.834 242 D CB 0.132 41.124 40.800 0.320 0.000 0.985 242 D HN 0.414 nan 8.370 nan 0.000 0.504 243 N N -0.086 118.661 118.700 0.079 0.000 2.446 243 N HA 0.519 5.258 4.740 -0.002 0.000 0.272 243 N C -2.027 173.454 175.510 -0.050 0.000 1.127 243 N CA -0.395 52.691 53.050 0.059 0.000 0.896 243 N CB 2.118 40.804 38.487 0.331 0.000 1.658 243 N HN 0.095 nan 8.380 nan 0.000 0.483 244 A N 2.073 124.810 122.820 -0.138 0.000 2.604 244 A HA 0.630 4.949 4.320 -0.002 0.000 0.295 244 A C -2.323 175.145 177.584 -0.192 0.000 1.067 244 A CA -0.452 51.490 52.037 -0.158 0.000 0.683 244 A CB 1.031 19.989 19.000 -0.069 0.000 1.281 244 A HN 0.535 nan 8.150 nan 0.000 0.407 245 Y N 0.245 120.633 120.300 0.147 0.000 2.376 245 Y HA 0.669 5.219 4.550 -0.001 0.000 0.340 245 Y C 0.347 176.282 175.900 0.058 0.000 0.965 245 Y CA -0.446 57.733 58.100 0.132 0.000 1.078 245 Y CB 2.711 41.194 38.460 0.038 0.000 1.193 245 Y HN 0.533 nan 8.280 nan 0.000 0.452 246 T N 4.881 119.583 114.554 0.248 0.000 2.840 246 T HA 0.506 4.855 4.350 -0.002 0.000 0.287 246 T C -1.037 173.755 174.700 0.152 0.000 0.991 246 T CA -0.481 61.714 62.100 0.158 0.000 0.964 246 T CB 1.160 70.181 68.868 0.256 0.000 0.954 246 T HN 0.405 nan 8.240 nan 0.000 0.438 250 Y N 1.014 121.326 120.300 0.020 0.000 2.354 250 Y HA 0.193 4.742 4.550 -0.002 0.000 0.322 250 Y C 1.020 176.911 175.900 -0.014 0.000 1.253 250 Y CA -0.489 57.608 58.100 -0.005 0.000 1.272 250 Y CB 0.772 39.228 38.460 -0.008 0.000 1.255 250 Y HN 0.314 nan 8.280 nan 0.000 0.500 251 E N 0.771 121.070 120.200 0.164 0.000 2.376 251 E HA 0.292 4.641 4.350 -0.002 0.000 0.266 251 E C 0.631 177.273 176.600 0.070 0.000 1.009 251 E CA 0.873 57.321 56.400 0.080 0.000 0.902 251 E CB 0.463 30.200 29.700 0.061 0.000 0.972 251 E HN 0.953 nan 8.360 nan 0.000 0.439 252 G N 2.051 110.877 108.800 0.043 0.000 2.218 252 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 252 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 252 G C 0.868 175.790 174.900 0.036 0.000 0.994 252 G CA -0.056 45.062 45.100 0.030 0.000 0.637 252 G HN 1.150 nan 8.290 nan 0.000 0.505 253 G N -0.487 108.346 108.800 0.055 0.000 2.259 253 G HA2 0.255 4.214 3.960 -0.002 0.000 0.217 253 G HA3 0.255 4.214 3.960 -0.002 0.000 0.217 253 G C 1.180 176.134 174.900 0.091 0.000 1.001 253 G CA 1.183 46.314 45.100 0.052 0.000 0.627 253 G HN 2.241 nan 8.290 nan 0.000 0.501 259 W N 5.240 126.629 121.300 0.148 0.000 2.318 259 W HA 0.780 5.440 4.660 -0.000 0.000 0.315 259 W C -0.280 176.273 176.519 0.058 0.000 1.033 259 W CA -0.745 56.647 57.345 0.078 0.000 1.275 259 W CB 1.630 31.144 29.460 0.089 0.000 1.250 259 W HN 0.519 nan 8.180 nan 0.000 0.421 260 S N 4.297 119.947 115.700 -0.083 0.000 2.451 260 S HA 0.719 5.188 4.470 -0.002 0.000 0.301 260 S C -0.724 173.596 174.600 -0.467 0.000 1.116 260 S CA -0.605 57.449 58.200 -0.244 0.000 1.093 260 S CB 1.720 64.899 63.200 -0.035 0.000 1.017 260 S HN 0.378 nan 8.310 nan 0.000 0.482 261 S N 0.787 116.124 115.700 -0.605 0.000 2.535 261 S HA 0.631 5.100 4.470 -0.002 0.000 0.272 261 S C -0.318 173.905 174.600 -0.627 0.000 1.149 261 S CA -0.225 57.654 58.200 -0.536 0.000 0.888 261 S CB 1.253 64.079 63.200 -0.623 0.000 1.110 261 S HN 0.827 nan 8.310 nan 0.000 0.463 262 A N 2.165 124.709 122.820 -0.459 0.000 2.469 262 A HA 0.422 4.741 4.320 -0.002 0.000 0.245 262 A C 0.788 178.239 177.584 -0.221 0.000 1.221 262 A CA 0.603 52.283 52.037 -0.594 0.000 0.946 262 A CB 0.009 19.008 19.000 -0.001 0.000 1.049 262 A HN 1.498 nan 8.150 nan 0.000 0.529 263 V N -2.295 117.539 119.914 -0.134 0.000 2.988 263 V HA 0.320 4.439 4.120 -0.002 0.000 0.356 263 V C -0.103 175.961 176.094 -0.051 0.000 1.380 263 V CA -0.145 62.138 62.300 -0.030 0.000 1.184 263 V CB -0.614 31.231 31.823 0.036 0.000 1.204 263 V HN 0.302 nan 8.190 nan 0.000 0.530 264 N N 3.090 121.735 118.700 -0.091 0.000 3.124 264 N HA 0.408 5.147 4.740 -0.002 0.000 0.284 264 N C 0.630 176.130 175.510 -0.017 0.000 1.209 264 N CA 0.507 53.561 53.050 0.008 0.000 1.149 264 N CB 0.340 38.796 38.487 -0.051 0.000 1.434 264 N HN 0.723 nan 8.380 nan 0.000 0.529 265 A N 1.294 124.103 122.820 -0.018 0.000 2.592 265 A HA 0.358 4.677 4.320 -0.002 0.000 0.250 265 A C 1.612 179.179 177.584 -0.028 0.000 1.017 265 A CA 0.846 52.866 52.037 -0.028 0.000 0.794 265 A CB -0.757 18.231 19.000 -0.020 0.000 0.917 265 A HN 1.137 nan 8.150 nan 0.000 0.515 266 G N 1.167 109.931 108.800 -0.059 0.000 2.241 266 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.244 266 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.244 266 G C 0.820 175.691 174.900 -0.049 0.000 0.998 266 G CA 0.941 46.013 45.100 -0.047 0.000 0.621 266 G HN 1.868 nan 8.290 nan 0.000 0.519 270 G N 2.635 111.622 108.800 0.311 0.000 2.273 270 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.280 270 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.280 270 G C 0.015 174.864 174.900 -0.086 0.000 1.047 270 G CA 1.119 46.294 45.100 0.125 0.000 0.869 270 G HN 0.498 nan 8.290 nan 0.000 0.502 271 Q N -0.089 119.567 119.800 -0.241 0.000 2.296 271 Q HA 0.595 4.934 4.340 -0.002 0.000 0.257 271 Q C 0.072 176.017 176.000 -0.091 0.000 0.942 271 Q CA -0.269 55.249 55.803 -0.475 0.000 0.939 271 Q CB 0.454 28.518 28.738 -1.122 0.000 1.198 271 Q HN 0.464 nan 8.270 nan 0.000 0.429 272 K N 3.937 124.326 120.400 -0.018 0.000 2.508 272 K HA 0.597 4.916 4.320 -0.002 0.000 0.260 272 K C -1.408 175.281 176.600 0.147 0.000 0.949 272 K CA -0.854 55.476 56.287 0.071 0.000 0.834 272 K CB 2.238 34.706 32.500 -0.052 0.000 1.365 272 K HN 0.638 nan 8.250 nan 0.000 0.437 273 I N 1.203 121.899 120.570 0.211 0.000 2.571 273 I HA 0.349 4.518 4.170 -0.002 0.000 0.289 273 I C -1.557 174.662 176.117 0.171 0.000 1.115 273 I CA -0.567 60.845 61.300 0.186 0.000 1.045 273 I CB 1.523 39.625 38.000 0.169 0.000 1.238 273 I HN 0.564 nan 8.210 nan 0.000 0.424 274 R N 6.968 127.552 120.500 0.141 0.000 2.480 274 R HA 0.694 5.033 4.340 -0.002 0.000 0.306 274 R C -1.993 174.331 176.300 0.040 0.000 0.958 274 R CA -0.546 55.612 56.100 0.098 0.000 0.861 274 R CB 1.940 32.295 30.300 0.091 0.000 1.171 274 R HN 0.475 nan 8.270 nan 0.000 0.445 275 V N 6.853 126.782 119.914 0.025 0.000 2.347 275 V HA 0.393 4.512 4.120 -0.002 0.000 0.280 275 V C 0.107 176.184 176.094 -0.028 0.000 1.021 275 V CA -0.589 61.701 62.300 -0.016 0.000 0.847 275 V CB 1.459 33.275 31.823 -0.012 0.000 0.990 275 V HN 0.676 nan 8.190 nan 0.000 0.444 276 I N 4.585 125.108 120.570 -0.079 0.000 2.330 276 I HA 0.620 4.789 4.170 -0.002 0.000 0.289 276 I C 0.857 176.946 176.117 -0.046 0.000 1.001 276 I CA -0.005 61.252 61.300 -0.071 0.000 1.193 276 I CB 1.512 39.433 38.000 -0.132 0.000 1.345 276 I HN 0.710 nan 8.210 nan 0.000 0.461 277 G N 2.490 111.278 108.800 -0.020 0.000 2.597 277 G HA2 0.341 4.300 3.960 -0.002 0.000 0.317 277 G HA3 0.341 4.300 3.960 -0.002 0.000 0.317 277 G C 0.784 175.678 174.900 -0.012 0.000 1.230 277 G CA -0.242 44.851 45.100 -0.012 0.000 0.996 277 G HN 0.609 nan 8.290 nan 0.000 0.490 278 S N -0.921 114.775 115.700 -0.008 0.000 2.423 278 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 278 S C 1.936 176.529 174.600 -0.011 0.000 1.014 278 S CA 1.311 59.506 58.200 -0.008 0.000 0.965 278 S CB -0.071 63.126 63.200 -0.005 0.000 0.785 278 S HN 0.619 nan 8.310 nan 0.000 0.495 279 R N 1.359 121.856 120.500 -0.005 0.000 2.167 279 R HA 0.544 4.883 4.340 -0.002 0.000 0.201 279 R C 0.423 176.701 176.300 -0.036 0.000 1.024 279 R CA 0.831 56.923 56.100 -0.012 0.000 1.053 279 R CB 0.420 30.725 30.300 0.009 0.000 0.987 279 R HN 0.459 nan 8.270 nan 0.000 0.493 280 A N -0.510 122.299 122.820 -0.018 0.000 2.564 280 A HA 0.655 4.974 4.320 -0.002 0.000 0.291 280 A C -1.349 176.238 177.584 0.006 0.000 1.102 280 A CA -0.716 51.286 52.037 -0.058 0.000 0.660 280 A CB 1.696 20.613 19.000 -0.138 0.000 1.283 280 A HN 0.150 nan 8.150 nan 0.000 0.430 281 S N -1.055 114.644 115.700 -0.001 0.000 2.634 281 S HA 0.824 5.293 4.470 -0.002 0.000 0.296 281 S C -1.260 173.429 174.600 0.149 0.000 1.104 281 S CA -0.472 57.759 58.200 0.051 0.000 0.920 281 S CB 1.531 64.736 63.200 0.008 0.000 1.111 281 S HN 1.591 nan 8.310 nan 0.000 0.493 282 L N -0.391 120.923 121.223 0.151 0.000 2.409 282 L HA 0.896 5.235 4.340 -0.002 0.000 0.262 282 L C -0.801 176.159 176.870 0.150 0.000 0.992 282 L CA -0.507 54.452 54.840 0.198 0.000 0.817 282 L CB 1.597 43.772 42.059 0.193 0.000 1.350 282 L HN 0.719 nan 8.230 nan 0.000 0.411 283 E N 0.900 121.208 120.200 0.180 0.000 2.321 283 E HA 0.523 4.872 4.350 -0.002 0.000 0.278 283 E C -2.370 174.399 176.600 0.283 0.000 0.902 283 E CA -0.527 55.988 56.400 0.191 0.000 0.758 283 E CB 1.940 31.717 29.700 0.128 0.000 1.213 283 E HN 0.733 nan 8.360 nan 0.000 0.426 284 W N 5.654 127.007 121.300 0.088 0.000 2.915 284 W HA 0.591 5.250 4.660 -0.002 0.000 0.337 284 W C -2.076 174.545 176.519 0.170 0.000 1.102 284 W CA -0.610 56.799 57.345 0.107 0.000 1.224 284 W CB 1.333 30.830 29.460 0.062 0.000 1.416 284 W HN 0.513 nan 8.180 nan 0.000 0.503 285 W N 8.325 129.141 121.300 -0.806 0.000 2.619 285 W HA 0.223 4.882 4.660 -0.001 0.000 0.327 285 W C 1.072 176.784 176.519 -1.344 0.000 1.027 285 W CA -1.488 55.397 57.345 -0.768 0.000 1.233 285 W CB 1.007 30.221 29.460 -0.410 0.000 1.370 285 W HN 0.586 nan 8.180 nan 0.000 0.453 286 D N 2.091 121.864 120.400 -1.045 0.000 2.271 286 D HA -0.270 4.369 4.640 -0.002 0.000 0.207 286 D C 0.741 176.580 176.300 -0.769 0.000 0.983 286 D CA 1.649 55.045 54.000 -1.007 0.000 0.878 286 D CB -0.165 40.405 40.800 -0.383 0.000 0.920 286 D HN 0.726 nan 8.370 nan 0.000 0.479 287 E N -0.520 119.044 120.200 -1.059 0.000 2.482 287 E HA 0.028 4.376 4.350 -0.002 0.000 0.196 287 E C 0.415 176.416 176.600 -0.999 0.000 1.047 287 E CA 0.239 56.021 56.400 -1.030 0.000 0.869 287 E CB 0.280 29.234 29.700 -1.244 0.000 0.836 287 E HN 0.126 nan 8.360 nan 0.000 0.520 288 R N 0.634 120.517 120.500 -1.028 0.000 2.674 288 R HA 0.124 4.463 4.340 -0.002 0.000 0.270 288 R C -2.161 173.797 176.300 -0.571 0.000 1.492 288 R CA -1.185 54.530 56.100 -0.643 0.000 1.624 288 R CB 0.581 30.564 30.300 -0.528 0.000 1.307 288 R HN 0.075 nan 8.270 nan 0.000 0.683 289 P HA -0.121 nan 4.420 nan 0.000 0.225 289 P C 0.129 177.466 177.300 0.061 0.000 1.148 289 P CA 1.052 63.937 63.100 -0.358 0.000 0.779 289 P CB 0.253 31.578 31.700 -0.626 0.000 0.780 290 N N -1.389 117.312 118.700 0.001 0.000 2.398 290 N HA 0.031 4.770 4.740 -0.002 0.000 0.188 290 N C 0.213 175.788 175.510 0.108 0.000 1.122 290 N CA -0.018 53.087 53.050 0.093 0.000 0.866 290 N CB 0.008 38.531 38.487 0.060 0.000 0.970 290 N HN 0.225 nan 8.380 nan 0.000 0.462 291 Q N 0.466 120.319 119.800 0.089 0.000 2.413 291 Q HA 0.620 4.959 4.340 -0.002 0.000 0.276 291 Q C -1.597 174.527 176.000 0.206 0.000 1.099 291 Q CA -0.697 55.179 55.803 0.121 0.000 0.814 291 Q CB 2.672 31.449 28.738 0.065 0.000 1.379 291 Q HN 0.030 nan 8.270 nan 0.000 0.436 292 L N 0.324 121.680 121.223 0.221 0.000 2.439 292 L HA 0.630 4.969 4.340 -0.002 0.000 0.270 292 L C -1.114 175.881 176.870 0.208 0.000 0.972 292 L CA -0.166 54.832 54.840 0.263 0.000 0.836 292 L CB 2.305 44.511 42.059 0.244 0.000 1.255 292 L HN 0.590 nan 8.230 nan 0.000 0.404 293 S N 4.304 120.126 115.700 0.203 0.000 2.523 293 S HA 0.577 5.046 4.470 -0.002 0.000 0.275 293 S C -0.937 173.816 174.600 0.255 0.000 1.281 293 S CA -0.226 58.085 58.200 0.184 0.000 1.050 293 S CB 0.188 63.470 63.200 0.136 0.000 0.937 293 S HN 0.459 nan 8.310 nan 0.000 0.492 294 F N 4.275 124.247 119.950 0.037 0.000 2.500 294 F HA 0.473 4.999 4.527 -0.001 0.000 0.349 294 F C -0.778 175.024 175.800 0.004 0.000 1.127 294 F CA -1.198 56.812 58.000 0.018 0.000 0.998 294 F CB 1.322 40.325 39.000 0.004 0.000 1.237 294 F HN 0.636 nan 8.300 nan 0.000 0.439 295 E N 5.489 125.547 120.200 -0.236 0.000 2.183 295 E HA 0.367 4.716 4.350 -0.002 0.000 0.250 295 E C -0.999 175.357 176.600 -0.407 0.000 0.901 295 E CA -0.644 55.580 56.400 -0.294 0.000 0.741 295 E CB 1.876 31.509 29.700 -0.111 0.000 1.182 295 E HN 0.303 nan 8.360 nan 0.000 0.425 296 V N 3.305 122.881 119.914 -0.562 0.000 2.455 296 V HA 0.011 4.130 4.120 -0.002 0.000 0.273 296 V C 0.405 176.369 176.094 -0.217 0.000 1.045 296 V CA -0.495 61.557 62.300 -0.413 0.000 0.976 296 V CB 0.977 32.547 31.823 -0.421 0.000 0.993 296 V HN 0.637 nan 8.190 nan 0.000 0.475 297 Q N 3.954 123.667 119.800 -0.144 0.000 2.269 297 Q HA 0.317 4.656 4.340 -0.002 0.000 0.300 297 Q C 1.150 177.102 176.000 -0.081 0.000 1.070 297 Q CA 1.409 57.156 55.803 -0.093 0.000 0.957 297 Q CB 0.228 28.927 28.738 -0.064 0.000 1.131 297 Q HN 1.148 nan 8.270 nan 0.000 0.377 298 G N 2.772 111.531 108.800 -0.068 0.000 2.179 298 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.260 298 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.260 298 G C -0.169 174.694 174.900 -0.061 0.000 0.977 298 G CA 0.310 45.377 45.100 -0.055 0.000 0.641 298 G HN 0.585 nan 8.290 nan 0.000 0.533 299 Q N -0.358 119.391 119.800 -0.085 0.000 2.458 299 Q HA 0.560 4.899 4.340 -0.002 0.000 0.282 299 Q C -2.632 173.314 176.000 -0.090 0.000 1.106 299 Q CA -1.757 53.994 55.803 -0.087 0.000 0.814 299 Q CB 1.215 29.885 28.738 -0.112 0.000 1.425 299 Q HN 0.139 nan 8.270 nan 0.000 0.437 300 P HA 0.133 nan 4.420 nan 0.000 0.268 300 P C -0.984 176.268 177.300 -0.081 0.000 1.204 300 P CA 0.099 63.163 63.100 -0.060 0.000 0.768 300 P CB 0.420 32.096 31.700 -0.041 0.000 0.842 301 A N 3.587 126.368 122.820 -0.065 0.000 2.483 301 A HA 0.125 4.444 4.320 -0.002 0.000 0.238 301 A C 0.069 177.634 177.584 -0.033 0.000 1.070 301 A CA 0.296 52.294 52.037 -0.064 0.000 0.770 301 A CB -0.117 18.864 19.000 -0.031 0.000 1.008 301 A HN 0.586 nan 8.150 nan 0.000 0.497 302 Q N 0.359 120.154 119.800 -0.008 0.000 2.394 302 Q HA 0.574 4.912 4.340 -0.002 0.000 0.273 302 Q C -1.298 174.765 176.000 0.104 0.000 1.089 302 Q CA -0.743 55.092 55.803 0.053 0.000 0.812 302 Q CB 2.257 31.061 28.738 0.110 0.000 1.353 302 Q HN 0.613 nan 8.270 nan 0.000 0.438 303 I N 3.251 123.874 120.570 0.088 0.000 2.410 303 I HA 0.300 4.469 4.170 -0.002 0.000 0.286 303 I C -0.900 175.293 176.117 0.127 0.000 1.009 303 I CA -0.636 60.731 61.300 0.112 0.000 1.111 303 I CB 1.179 39.234 38.000 0.092 0.000 1.262 303 I HN 0.462 nan 8.210 nan 0.000 0.443 304 L N 6.266 127.588 121.223 0.165 0.000 2.334 304 L HA 0.415 4.754 4.340 -0.002 0.000 0.277 304 L C 0.599 177.625 176.870 0.260 0.000 1.075 304 L CA -0.080 54.911 54.840 0.251 0.000 0.804 304 L CB 0.617 42.820 42.059 0.240 0.000 1.174 304 L HN 0.404 nan 8.230 nan 0.000 0.438 305 E N 2.215 122.601 120.200 0.310 0.000 2.195 305 E HA 0.304 4.652 4.350 -0.002 0.000 0.271 305 E C -0.582 176.073 176.600 0.092 0.000 0.923 305 E CA -0.984 55.516 56.400 0.167 0.000 0.790 305 E CB 2.142 31.920 29.700 0.131 0.000 1.155 305 E HN 0.380 nan 8.360 nan 0.000 0.402 306 R N 1.021 121.574 120.500 0.088 0.000 2.640 306 R HA 0.204 4.543 4.340 -0.002 0.000 0.270 306 R C 0.487 176.792 176.300 0.008 0.000 1.024 306 R CA 1.271 57.409 56.100 0.064 0.000 1.085 306 R CB 0.012 30.372 30.300 0.099 0.000 0.963 306 R HN 0.753 nan 8.270 nan 0.000 0.426 310 Y N 1.540 121.841 120.300 0.002 0.000 2.529 310 Y HA 0.637 5.187 4.550 -0.002 0.000 0.290 310 Y C 0.874 176.770 175.900 -0.006 0.000 1.177 310 Y CA -1.224 56.875 58.100 -0.003 0.000 1.305 310 Y CB -0.538 37.927 38.460 0.007 0.000 1.047 310 Y HN 0.050 nan 8.280 nan 0.000 0.522 311 L N 1.037 122.281 121.223 0.035 0.000 2.456 311 L HA 0.149 4.488 4.340 -0.002 0.000 0.257 311 L C 0.866 177.775 176.870 0.066 0.000 1.162 311 L CA -0.692 54.202 54.840 0.089 0.000 0.808 311 L CB 0.249 42.307 42.059 -0.000 0.000 1.136 311 L HN 0.238 nan 8.230 nan 0.000 0.466 312 H N 3.670 122.744 119.070 0.008 0.000 2.732 312 H HA 0.072 4.627 4.556 -0.002 0.000 0.351 312 H C -1.761 173.558 175.328 -0.014 0.000 1.090 312 H CA -1.629 54.416 56.048 -0.006 0.000 1.431 312 H CB 1.685 31.436 29.762 -0.017 0.000 1.447 312 H HN 0.323 nan 8.280 nan 0.000 0.582 313 P HA -0.168 nan 4.420 nan 0.000 0.218 313 P C 0.800 178.196 177.300 0.161 0.000 1.146 313 P CA 1.042 64.153 63.100 0.019 0.000 0.813 313 P CB 0.502 32.155 31.700 -0.078 0.000 0.778 314 N N 0.088 119.029 118.700 0.401 0.000 2.453 314 N HA -0.045 4.694 4.740 -0.002 0.000 0.183 314 N C 1.577 177.133 175.510 0.078 0.000 1.041 314 N CA 1.147 54.296 53.050 0.165 0.000 0.900 314 N CB -0.443 38.059 38.487 0.026 0.000 0.961 314 N HN 0.188 nan 8.380 nan 0.000 0.443 315 A N -0.577 122.303 122.820 0.100 0.000 2.308 315 A HA 0.283 4.601 4.320 -0.002 0.000 0.217 315 A C 1.821 179.426 177.584 0.035 0.000 1.216 315 A CA -0.036 52.028 52.037 0.046 0.000 0.864 315 A CB 0.137 19.164 19.000 0.045 0.000 0.902 315 A HN 0.141 nan 8.150 nan 0.000 0.499 316 L N -1.427 119.816 121.223 0.034 0.000 2.537 316 L HA 0.272 4.611 4.340 -0.002 0.000 0.224 316 L C 2.053 178.924 176.870 0.001 0.000 1.065 316 L CA 0.254 55.098 54.840 0.006 0.000 0.860 316 L CB -0.072 41.980 42.059 -0.012 0.000 1.086 316 L HN 0.420 nan 8.230 nan 0.000 0.482 317 I N 0.596 121.173 120.570 0.012 0.000 2.335 317 I HA -0.321 3.848 4.170 -0.002 0.000 0.251 317 I C 1.484 177.592 176.117 -0.017 0.000 1.129 317 I CA 1.550 62.852 61.300 0.003 0.000 1.402 317 I CB 0.107 38.120 38.000 0.023 0.000 1.069 317 I HN 0.296 nan 8.210 nan 0.000 0.424 318 D N 0.653 121.047 120.400 -0.010 0.000 2.355 318 D HA -0.023 4.616 4.640 -0.002 0.000 0.218 318 D C 0.179 176.460 176.300 -0.030 0.000 1.004 318 D CA 0.317 54.299 54.000 -0.029 0.000 0.880 318 D CB -0.281 40.512 40.800 -0.011 0.000 0.911 318 D HN 0.344 nan 8.370 nan 0.000 0.528 319 D N 0.672 121.061 120.400 -0.018 0.000 2.533 319 D HA -0.022 4.617 4.640 -0.002 0.000 0.236 319 D C 1.229 177.509 176.300 -0.034 0.000 1.137 319 D CA 0.427 54.419 54.000 -0.013 0.000 0.867 319 D CB 0.863 41.656 40.800 -0.012 0.000 1.170 319 D HN 0.095 nan 8.370 nan 0.000 0.474 320 R N 1.445 121.928 120.500 -0.028 0.000 2.404 320 R HA 0.407 4.746 4.340 -0.002 0.000 0.237 320 R C 0.359 176.625 176.300 -0.058 0.000 0.907 320 R CA -0.118 55.953 56.100 -0.048 0.000 1.063 320 R CB 0.925 31.200 30.300 -0.042 0.000 1.134 320 R HN 0.429 nan 8.270 nan 0.000 0.529 321 I N -1.223 119.317 120.570 -0.049 0.000 2.947 321 I HA 0.322 4.491 4.170 -0.002 0.000 0.301 321 I C -0.853 175.241 176.117 -0.038 0.000 1.453 321 I CA -1.126 60.118 61.300 -0.093 0.000 0.984 321 I CB 1.918 39.830 38.000 -0.147 0.000 1.333 321 I HN 0.086 nan 8.210 nan 0.000 0.475 322 G N 2.583 111.357 108.800 -0.043 0.000 2.491 322 G HA2 0.410 4.369 3.960 -0.002 0.000 0.238 322 G HA3 0.410 4.369 3.960 -0.002 0.000 0.238 322 G C 0.335 175.361 174.900 0.209 0.000 1.277 322 G CA 0.264 45.415 45.100 0.084 0.000 0.851 322 G HN 0.927 nan 8.290 nan 0.000 0.573 323 G N -0.875 107.988 108.800 0.105 0.000 2.647 323 G HA2 0.495 4.454 3.960 -0.002 0.000 0.234 323 G HA3 0.495 4.454 3.960 -0.002 0.000 0.234 323 G C 1.254 176.197 174.900 0.072 0.000 1.252 323 G CA 0.543 45.688 45.100 0.075 0.000 0.846 323 G HN 2.019 nan 8.290 nan 0.000 0.589 324 G N 0.144 108.954 108.800 0.017 0.000 2.358 324 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.224 324 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.224 324 G C 0.375 175.188 174.900 -0.145 0.000 1.073 324 G CA 0.541 45.588 45.100 -0.088 0.000 0.635 324 G HN 1.047 nan 8.290 nan 0.000 0.509 325 H N 3.298 122.372 119.070 0.008 0.000 2.580 325 H HA 0.504 5.059 4.556 -0.002 0.000 0.322 325 H C -2.022 173.317 175.328 0.018 0.000 1.082 325 H CA -0.777 55.276 56.048 0.009 0.000 1.383 325 H CB 1.307 31.073 29.762 0.007 0.000 1.450 325 H HN 0.254 nan 8.280 nan 0.000 0.505 326 P HA 0.099 nan 4.420 nan 0.000 0.282 326 P C -0.416 176.946 177.300 0.103 0.000 1.262 326 P CA -0.300 62.850 63.100 0.083 0.000 0.773 326 P CB 1.444 33.169 31.700 0.042 0.000 0.879 327 E N 0.990 121.260 120.200 0.117 0.000 2.250 327 E HA 0.612 4.961 4.350 -0.002 0.000 0.265 327 E C 0.358 177.065 176.600 0.177 0.000 1.033 327 E CA -0.755 55.728 56.400 0.137 0.000 0.888 327 E CB 1.410 31.197 29.700 0.145 0.000 1.151 327 E HN 0.600 nan 8.360 nan 0.000 0.412 328 G N 0.304 109.228 108.800 0.206 0.000 3.105 328 G HA2 0.209 4.168 3.960 -0.002 0.000 0.277 328 G HA3 0.209 4.168 3.960 -0.002 0.000 0.277 328 G C 0.001 175.066 174.900 0.275 0.000 1.375 328 G CA -0.633 44.617 45.100 0.250 0.000 0.962 328 G HN 0.467 nan 8.290 nan 0.000 0.541 329 L N -0.696 120.651 121.223 0.207 0.000 2.187 329 L HA 0.073 4.412 4.340 -0.002 0.000 0.213 329 L C 2.404 179.238 176.870 -0.061 0.000 1.100 329 L CA 1.778 56.648 54.840 0.051 0.000 0.765 329 L CB -0.680 41.338 42.059 -0.068 0.000 0.904 329 L HN 0.485 nan 8.230 nan 0.000 0.437 330 F N -0.156 119.798 119.950 0.006 0.000 2.171 330 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 330 F C 2.355 178.174 175.800 0.032 0.000 1.090 330 F CA 1.341 59.331 58.000 -0.017 0.000 1.293 330 F CB -0.397 38.575 39.000 -0.047 0.000 1.013 330 F HN 0.127 nan 8.300 nan 0.000 0.486 331 E N 0.189 120.504 120.200 0.191 0.000 2.072 331 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 331 E C 2.358 178.979 176.600 0.036 0.000 0.985 331 E CA 1.186 57.646 56.400 0.100 0.000 0.801 331 E CB -0.693 29.057 29.700 0.084 0.000 0.750 331 E HN 0.278 nan 8.360 nan 0.000 0.452 332 A N -0.068 122.712 122.820 -0.066 0.000 1.908 332 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 332 A C 1.916 179.465 177.584 -0.060 0.000 1.181 332 A CA 1.486 53.400 52.037 -0.205 0.000 0.627 332 A CB -1.079 17.552 19.000 -0.616 0.000 0.818 332 A HN 0.371 nan 8.150 nan 0.000 0.445 333 W N -0.372 120.829 121.300 -0.165 0.000 2.388 333 W HA 0.014 4.673 4.660 -0.002 0.000 0.294 333 W C 2.787 179.324 176.519 0.031 0.000 1.212 333 W CA 1.499 58.797 57.345 -0.078 0.000 1.271 333 W CB -0.409 28.979 29.460 -0.120 0.000 1.126 333 W HN 0.392 nan 8.180 nan 0.000 0.535 334 A N 0.253 123.204 122.820 0.217 0.000 1.898 334 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 334 A C 1.892 179.544 177.584 0.113 0.000 1.181 334 A CA 1.889 54.017 52.037 0.152 0.000 0.620 334 A CB -0.835 18.216 19.000 0.085 0.000 0.819 334 A HN 0.268 nan 8.150 nan 0.000 0.442 335 N N -0.102 118.620 118.700 0.038 0.000 2.120 335 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 335 N C 1.584 177.068 175.510 -0.042 0.000 1.024 335 N CA 1.475 54.530 53.050 0.009 0.000 0.852 335 N CB -0.599 37.868 38.487 -0.033 0.000 1.003 335 N HN 0.449 nan 8.380 nan 0.000 0.424 336 L N 0.047 121.167 121.223 -0.171 0.000 1.994 336 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 336 L C 1.897 178.389 176.870 -0.628 0.000 1.071 336 L CA 1.610 56.160 54.840 -0.483 0.000 0.745 336 L CB -0.993 40.681 42.059 -0.642 0.000 0.892 336 L HN 0.071 nan 8.230 nan 0.000 0.431 337 Y N -1.676 118.446 120.300 -0.296 0.000 2.256 337 Y HA -0.313 4.236 4.550 -0.002 0.000 0.288 337 Y C 2.484 178.477 175.900 0.154 0.000 1.155 337 Y CA 2.271 60.386 58.100 0.025 0.000 1.203 337 Y CB -0.588 37.946 38.460 0.124 0.000 0.980 337 Y HN 0.364 nan 8.280 nan 0.000 0.530 338 Y N 0.702 121.046 120.300 0.072 0.000 2.181 338 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 338 Y C 2.314 178.167 175.900 -0.078 0.000 1.146 338 Y CA 1.533 59.638 58.100 0.007 0.000 1.164 338 Y CB -0.357 38.085 38.460 -0.030 0.000 0.982 338 Y HN -0.043 nan 8.280 nan 0.000 0.515 339 R N -1.343 119.048 120.500 -0.182 0.000 2.092 339 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 339 R C 2.036 178.129 176.300 -0.345 0.000 1.119 339 R CA 1.452 57.371 56.100 -0.301 0.000 0.970 339 R CB -0.536 29.627 30.300 -0.229 0.000 0.864 339 R HN 0.282 nan 8.270 nan 0.000 0.440 340 F N 0.832 120.614 119.950 -0.280 0.000 2.134 340 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 340 F C 2.573 178.192 175.800 -0.301 0.000 1.097 340 F CA 0.911 58.699 58.000 -0.353 0.000 1.264 340 F CB -1.081 37.753 39.000 -0.276 0.000 1.001 340 F HN 0.045 nan 8.300 nan 0.000 0.479 341 A N 0.336 123.150 122.820 -0.010 0.000 1.883 341 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 341 A C 2.354 179.723 177.584 -0.358 0.000 1.186 341 A CA 1.586 53.473 52.037 -0.249 0.000 0.624 341 A CB -1.179 17.562 19.000 -0.431 0.000 0.822 341 A HN 0.370 nan 8.150 nan 0.000 0.444 342 L N -0.657 120.297 121.223 -0.448 0.000 2.079 342 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 342 L C 2.061 178.736 176.870 -0.325 0.000 1.081 342 L CA 0.476 55.074 54.840 -0.404 0.000 0.752 342 L CB -0.870 40.926 42.059 -0.439 0.000 0.896 342 L HN 0.481 nan 8.230 nan 0.000 0.433 346 A N 0.207 122.962 122.820 -0.109 0.000 1.902 346 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 346 A C 2.108 179.678 177.584 -0.024 0.000 1.181 346 A CA 2.470 54.470 52.037 -0.062 0.000 0.623 346 A CB -1.029 17.931 19.000 -0.066 0.000 0.818 346 A HN 0.358 nan 8.150 nan 0.000 0.443 347 T N 0.245 114.787 114.554 -0.022 0.000 2.746 347 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 347 T C 1.426 176.170 174.700 0.072 0.000 1.039 347 T CA 1.529 63.658 62.100 0.048 0.000 1.142 347 T CB -0.395 68.535 68.868 0.103 0.000 0.866 347 T HN 0.454 nan 8.240 nan 0.000 0.444 348 D N 0.923 121.365 120.400 0.070 0.000 2.219 348 D HA -0.013 4.626 4.640 -0.002 0.000 0.205 348 D C 2.179 178.501 176.300 0.035 0.000 0.970 348 D CA 0.747 54.793 54.000 0.077 0.000 0.851 348 D CB -0.138 40.713 40.800 0.084 0.000 0.943 348 D HN 0.341 nan 8.370 nan 0.000 0.488 349 R N -0.020 120.489 120.500 0.015 0.000 2.299 349 R HA 0.109 4.448 4.340 -0.002 0.000 0.197 349 R C 0.314 176.620 176.300 0.010 0.000 0.971 349 R CA 0.190 56.293 56.100 0.006 0.000 1.030 349 R CB 0.244 30.540 30.300 -0.007 0.000 0.932 349 R HN -0.136 nan 8.270 nan 0.000 0.477 350 S N 1.188 116.900 115.700 0.019 0.000 3.698 350 S HA -0.124 4.345 4.470 -0.002 0.000 0.338 350 S C -0.444 174.164 174.600 0.014 0.000 1.089 350 S CA 0.901 59.113 58.200 0.021 0.000 0.991 350 S CB -1.008 62.202 63.200 0.017 0.000 0.909 350 S HN 0.429 nan 8.310 nan 0.000 0.485 351 D N 1.004 121.410 120.400 0.010 0.000 2.499 351 D HA 0.384 5.023 4.640 -0.002 0.000 0.225 351 D C 1.177 177.484 176.300 0.011 0.000 1.124 351 D CA -0.121 53.883 54.000 0.006 0.000 0.938 351 D CB 0.590 41.388 40.800 -0.003 0.000 1.014 351 D HN 0.253 nan 8.370 nan 0.000 0.517 352 T N 2.077 116.640 114.554 0.015 0.000 2.684 352 T HA -0.215 4.133 4.350 -0.002 0.000 0.267 352 T C 1.752 176.464 174.700 0.021 0.000 1.036 352 T CA 1.307 63.420 62.100 0.022 0.000 1.148 352 T CB 0.078 68.955 68.868 0.015 0.000 0.863 352 T HN 0.438 nan 8.240 nan 0.000 0.436 353 Q N 0.185 119.993 119.800 0.013 0.000 2.084 353 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 353 Q C 2.642 178.649 176.000 0.012 0.000 0.978 353 Q CA 1.428 57.238 55.803 0.012 0.000 0.844 353 Q CB -0.291 28.451 28.738 0.007 0.000 0.898 353 Q HN 0.580 nan 8.270 nan 0.000 0.426 354 A N 0.447 123.271 122.820 0.006 0.000 1.902 354 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 354 A C 1.973 179.560 177.584 0.004 0.000 1.181 354 A CA 1.195 53.231 52.037 -0.002 0.000 0.623 354 A CB -0.663 18.329 19.000 -0.014 0.000 0.818 354 A HN 0.413 nan 8.150 nan 0.000 0.443 355 L N 0.014 121.246 121.223 0.015 0.000 2.083 355 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 355 L C 2.316 179.234 176.870 0.080 0.000 1.083 355 L CA 2.503 57.367 54.840 0.040 0.000 0.752 355 L CB -0.514 41.580 42.059 0.058 0.000 0.899 355 L HN 0.257 nan 8.230 nan 0.000 0.433 356 S N -0.425 115.312 115.700 0.061 0.000 2.447 356 S HA 0.013 4.481 4.470 -0.002 0.000 0.233 356 S C 1.953 176.585 174.600 0.053 0.000 1.006 356 S CA 0.791 59.028 58.200 0.062 0.000 0.957 356 S CB -0.357 62.866 63.200 0.039 0.000 0.773 356 S HN 0.654 nan 8.310 nan 0.000 0.507 357 A N 0.871 123.714 122.820 0.038 0.000 2.119 357 A HA 0.202 4.521 4.320 -0.002 0.000 0.216 357 A C 0.864 178.470 177.584 0.038 0.000 1.152 357 A CA 0.257 52.310 52.037 0.027 0.000 0.708 357 A CB -0.070 18.937 19.000 0.013 0.000 0.805 357 A HN 0.269 nan 8.150 nan 0.000 0.460 358 V N 1.427 121.378 119.914 0.062 0.000 2.389 358 V HA 0.166 4.285 4.120 -0.002 0.000 0.264 358 V C 0.638 176.857 176.094 0.209 0.000 1.049 358 V CA -0.291 62.059 62.300 0.083 0.000 0.932 358 V CB 0.417 32.247 31.823 0.011 0.000 1.011 358 V HN 0.436 nan 8.190 nan 0.000 0.475 359 R N 5.529 126.113 120.500 0.141 0.000 2.308 359 R HA 0.416 4.754 4.340 -0.002 0.000 0.325 359 R C -0.967 175.459 176.300 0.209 0.000 1.161 359 R CA -0.232 55.947 56.100 0.131 0.000 1.022 359 R CB 0.226 30.550 30.300 0.040 0.000 1.091 359 R HN 0.810 nan 8.270 nan 0.000 0.497 360 Y N 1.301 121.633 120.300 0.054 0.000 2.597 360 Y HA 0.572 5.121 4.550 -0.002 0.000 0.340 360 Y C -2.700 173.288 175.900 0.147 0.000 1.097 360 Y CA -2.859 55.269 58.100 0.047 0.000 1.037 360 Y CB 1.356 39.802 38.460 -0.023 0.000 1.305 360 Y HN 0.352 nan 8.280 nan 0.000 0.463 361 P HA 0.245 nan 4.420 nan 0.000 0.273 361 P C -0.107 177.067 177.300 -0.211 0.000 1.428 361 P CA 0.508 63.427 63.100 -0.302 0.000 0.995 361 P CB 0.763 32.153 31.700 -0.516 0.000 1.286 362 G N 2.011 110.491 108.800 -0.534 0.000 2.736 362 G HA2 0.219 4.178 3.960 -0.002 0.000 0.229 362 G HA3 0.219 4.178 3.960 -0.002 0.000 0.229 362 G C 0.782 175.615 174.900 -0.111 0.000 1.380 362 G CA -0.657 44.232 45.100 -0.352 0.000 1.040 362 G HN 0.316 nan 8.290 nan 0.000 0.568 363 I N 0.189 120.735 120.570 -0.039 0.000 2.194 363 I HA -0.157 4.012 4.170 -0.002 0.000 0.246 363 I C 2.031 178.151 176.117 0.004 0.000 1.093 363 I CA 1.820 63.108 61.300 -0.021 0.000 1.355 363 I CB -0.175 37.798 38.000 -0.044 0.000 1.046 363 I HN 0.368 nan 8.210 nan 0.000 0.413 364 D N 0.805 121.210 120.400 0.008 0.000 2.097 364 D HA -0.149 4.490 4.640 -0.002 0.000 0.195 364 D C 2.243 178.582 176.300 0.065 0.000 0.989 364 D CA 1.655 55.683 54.000 0.047 0.000 0.827 364 D CB -0.445 40.386 40.800 0.051 0.000 0.966 364 D HN 0.494 nan 8.370 nan 0.000 0.456 365 A N 0.957 123.800 122.820 0.039 0.000 1.972 365 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 365 A C 2.356 180.022 177.584 0.136 0.000 1.169 365 A CA 2.095 54.176 52.037 0.074 0.000 0.635 365 A CB -1.015 17.967 19.000 -0.029 0.000 0.810 365 A HN 0.308 nan 8.150 nan 0.000 0.446 366 G N -0.480 108.388 108.800 0.112 0.000 2.421 366 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 366 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 366 G C 1.522 176.508 174.900 0.143 0.000 1.171 366 G CA 1.234 46.415 45.100 0.136 0.000 0.775 366 G HN 0.306 nan 8.290 nan 0.000 0.543 367 V N 0.935 120.914 119.914 0.109 0.000 2.287 367 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 367 V C 2.837 179.023 176.094 0.154 0.000 1.053 367 V CA 2.058 64.426 62.300 0.113 0.000 1.027 367 V CB -0.387 31.490 31.823 0.091 0.000 0.646 367 V HN 0.275 nan 8.190 nan 0.000 0.447 368 E N 0.644 120.949 120.200 0.175 0.000 2.153 368 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 368 E C 2.320 179.091 176.600 0.284 0.000 0.988 368 E CA 1.370 57.917 56.400 0.246 0.000 0.811 368 E CB -0.777 29.060 29.700 0.228 0.000 0.746 368 E HN 0.628 nan 8.360 nan 0.000 0.466 369 G N 0.737 109.683 108.800 0.244 0.000 2.408 369 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 369 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 369 G C 1.817 176.920 174.900 0.338 0.000 1.150 369 G CA 0.833 46.110 45.100 0.295 0.000 0.776 369 G HN 0.214 nan 8.290 nan 0.000 0.542 370 V N 0.436 120.507 119.914 0.263 0.000 2.379 370 V HA -0.082 4.037 4.120 -0.002 0.000 0.245 370 V C 2.732 178.940 176.094 0.190 0.000 1.044 370 V CA 1.866 64.297 62.300 0.218 0.000 1.036 370 V CB -0.445 31.474 31.823 0.160 0.000 0.664 370 V HN 0.346 nan 8.190 nan 0.000 0.453 371 R N -1.162 119.445 120.500 0.178 0.000 2.073 371 R HA -0.250 4.089 4.340 -0.002 0.000 0.234 371 R C 2.192 178.590 176.300 0.164 0.000 1.134 371 R CA 2.310 58.463 56.100 0.087 0.000 0.952 371 R CB -0.439 29.858 30.300 -0.006 0.000 0.850 371 R HN 0.609 nan 8.270 nan 0.000 0.433 372 W N 0.754 122.165 121.300 0.185 0.000 2.318 372 W HA -0.257 4.402 4.660 -0.002 0.000 0.313 372 W C 1.838 178.440 176.519 0.138 0.000 1.221 372 W CA 1.794 59.295 57.345 0.261 0.000 1.266 372 W CB -0.533 29.074 29.460 0.244 0.000 1.150 372 W HN -0.112 nan 8.180 nan 0.000 0.496 373 V N 0.459 120.497 119.914 0.207 0.000 2.295 373 V HA -0.339 3.780 4.120 -0.002 0.000 0.246 373 V C 2.219 178.244 176.094 -0.114 0.000 1.049 373 V CA 2.452 64.738 62.300 -0.024 0.000 1.024 373 V CB -1.095 30.816 31.823 0.146 0.000 0.648 373 V HN 0.295 nan 8.190 nan 0.000 0.447 374 E N -0.140 120.039 120.200 -0.036 0.000 2.085 374 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 374 E C 2.465 178.990 176.600 -0.126 0.000 0.994 374 E CA 1.160 57.518 56.400 -0.069 0.000 0.801 374 E CB 0.036 29.712 29.700 -0.040 0.000 0.743 374 E HN 0.370 nan 8.360 nan 0.000 0.453 375 R N 0.147 120.559 120.500 -0.146 0.000 2.075 375 R HA -0.077 4.261 4.340 -0.002 0.000 0.232 375 R C 2.490 178.655 176.300 -0.225 0.000 1.126 375 R CA 1.129 57.130 56.100 -0.164 0.000 0.963 375 R CB -1.374 28.865 30.300 -0.102 0.000 0.858 375 R HN 0.351 nan 8.270 nan 0.000 0.435 376 C N 0.343 119.429 119.300 -0.357 0.000 2.429 376 C HA -0.035 4.423 4.460 -0.002 0.000 0.277 376 C C 2.905 177.738 174.990 -0.262 0.000 1.262 376 C CA 0.540 59.318 59.018 -0.399 0.000 1.733 376 C CB -0.779 26.551 27.740 -0.684 0.000 2.010 376 C HN 0.206 nan 8.230 nan 0.000 0.483 377 V N 0.682 120.463 119.914 -0.222 0.000 2.343 377 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 377 V C 2.341 178.356 176.094 -0.130 0.000 1.051 377 V CA 1.882 64.090 62.300 -0.154 0.000 1.036 377 V CB -0.731 31.017 31.823 -0.125 0.000 0.654 377 V HN 0.506 nan 8.190 nan 0.000 0.451 378 L N 0.112 121.253 121.223 -0.136 0.000 2.017 378 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 378 L C 2.659 179.451 176.870 -0.131 0.000 1.073 378 L CA 2.489 57.258 54.840 -0.120 0.000 0.745 378 L CB -0.780 41.199 42.059 -0.134 0.000 0.894 378 L HN 0.348 nan 8.230 nan 0.000 0.432 379 S N -0.935 114.662 115.700 -0.172 0.000 2.345 379 S HA -0.156 4.313 4.470 -0.002 0.000 0.220 379 S C 2.170 176.692 174.600 -0.131 0.000 1.031 379 S CA 1.230 59.325 58.200 -0.175 0.000 0.996 379 S CB -0.529 62.552 63.200 -0.198 0.000 0.882 379 S HN 0.628 nan 8.310 nan 0.000 0.445 380 A N 1.297 124.039 122.820 -0.130 0.000 1.908 380 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 380 A C 1.865 179.403 177.584 -0.076 0.000 1.181 380 A CA 2.004 53.979 52.037 -0.103 0.000 0.627 380 A CB -0.973 17.963 19.000 -0.107 0.000 0.818 380 A HN 0.563 nan 8.150 nan 0.000 0.445 381 D N 0.039 120.397 120.400 -0.070 0.000 2.310 381 D HA -0.048 4.591 4.640 -0.002 0.000 0.212 381 D C 0.353 176.643 176.300 -0.016 0.000 0.965 381 D CA 0.677 54.651 54.000 -0.043 0.000 0.879 381 D CB -0.159 40.618 40.800 -0.038 0.000 0.921 381 D HN 0.391 nan 8.370 nan 0.000 0.510 382 N N 1.104 119.794 118.700 -0.016 0.000 2.610 382 N HA -0.003 4.736 4.740 -0.002 0.000 0.309 382 N C -0.615 174.890 175.510 -0.008 0.000 1.536 382 N CA -0.064 53.000 53.050 0.024 0.000 0.954 382 N CB 1.011 39.552 38.487 0.090 0.000 1.310 382 N HN -0.097 nan 8.380 nan 0.000 0.502 383 D N 0.626 121.007 120.400 -0.032 0.000 2.751 383 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 383 D C -0.610 175.644 176.300 -0.077 0.000 1.149 383 D CA 1.021 54.993 54.000 -0.048 0.000 0.682 383 D CB -1.319 39.461 40.800 -0.033 0.000 1.068 383 D HN 0.269 nan 8.370 nan 0.000 0.429 384 S N -2.175 113.463 115.700 -0.105 0.000 3.672 384 S HA -0.259 4.210 4.470 -0.002 0.000 0.319 384 S C 0.813 175.280 174.600 -0.222 0.000 1.151 384 S CA 0.610 58.708 58.200 -0.169 0.000 0.911 384 S CB -2.293 60.803 63.200 -0.172 0.000 0.939 384 S HN 0.787 nan 8.310 nan 0.000 0.524 385 I N -2.332 118.152 120.570 -0.143 0.000 2.882 385 I HA 0.471 4.640 4.170 -0.002 0.000 0.286 385 I C 0.847 176.884 176.117 -0.133 0.000 1.139 385 I CA -0.835 60.410 61.300 -0.092 0.000 1.379 385 I CB 0.442 38.472 38.000 0.050 0.000 1.410 385 I HN 0.199 nan 8.210 nan 0.000 0.594 386 W N 3.914 125.188 121.300 -0.044 0.000 2.216 386 W HA 0.479 5.138 4.660 -0.003 0.000 0.326 386 W C -0.125 176.291 176.519 -0.171 0.000 1.319 386 W CA -0.457 56.848 57.345 -0.066 0.000 1.213 386 W CB 1.119 30.576 29.460 -0.006 0.000 1.171 386 W HN 0.453 nan 8.180 nan 0.000 0.557 387 V N 0.966 120.918 119.914 0.064 0.000 2.656 387 V HA 0.850 4.969 4.120 -0.002 0.000 0.307 387 V C 0.029 176.154 176.094 0.053 0.000 1.051 387 V CA -1.688 60.505 62.300 -0.178 0.000 0.893 387 V CB 0.868 32.455 31.823 -0.393 0.000 0.999 387 V HN 0.697 nan 8.190 nan 0.000 0.426 388 A N 2.991 125.858 122.820 0.078 0.000 2.511 388 A HA 0.401 4.720 4.320 -0.002 0.000 0.242 388 A C 0.438 178.085 177.584 0.105 0.000 1.069 388 A CA 0.113 52.209 52.037 0.098 0.000 0.763 388 A CB -0.154 18.889 19.000 0.072 0.000 1.001 388 A HN 1.316 nan 8.150 nan 0.000 0.498 389 Y N 1.307 121.635 120.300 0.046 0.000 2.163 389 Y HA -0.039 4.510 4.550 -0.002 0.000 0.288 389 Y C 0.794 176.731 175.900 0.060 0.000 1.136 389 Y CA 1.934 60.071 58.100 0.061 0.000 1.147 389 Y CB 0.296 38.810 38.460 0.090 0.000 0.987 389 Y HN 0.630 nan 8.280 nan 0.000 0.509 390 E N 0.212 120.446 120.200 0.056 0.000 2.202 390 E HA 0.475 4.824 4.350 -0.002 0.000 0.272 390 E C 0.250 176.855 176.600 0.008 0.000 0.951 390 E CA 0.293 56.688 56.400 -0.009 0.000 0.813 390 E CB 1.395 31.145 29.700 0.083 0.000 1.151 390 E HN 0.448 nan 8.360 nan 0.000 0.398 391 G N 1.737 110.544 108.800 0.012 0.000 2.710 391 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.668 391 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.668 391 G C -1.043 173.928 174.900 0.117 0.000 1.320 391 G CA -0.861 44.247 45.100 0.013 0.000 0.860 391 G HN 0.681 nan 8.290 nan 0.000 0.538 392 H N -0.164 118.816 119.070 -0.150 0.000 2.527 392 H HA 0.487 5.042 4.556 -0.002 0.000 0.321 392 H C 0.156 175.155 175.328 -0.548 0.000 1.087 392 H CA -0.380 55.486 56.048 -0.303 0.000 1.337 392 H CB 1.309 30.903 29.762 -0.281 0.000 1.440 392 H HN 0.670 nan 8.280 nan 0.000 0.490 393 H N 3.242 122.046 119.070 -0.444 0.000 2.473 393 H HA 0.208 4.763 4.556 -0.002 0.000 0.327 393 H C -0.758 174.206 175.328 -0.607 0.000 1.105 393 H CA -0.412 55.377 56.048 -0.431 0.000 1.280 393 H CB 0.432 30.066 29.762 -0.214 0.000 1.450 393 H HN 0.618 nan 8.280 nan 0.000 0.492 394 H N 3.271 121.889 119.070 -0.752 0.000 2.768 394 H HA 0.140 4.695 4.556 -0.002 0.000 0.371 394 H C 0.438 175.446 175.328 -0.534 0.000 1.151 394 H CA -0.518 55.215 56.048 -0.525 0.000 1.165 394 H CB 1.274 30.875 29.762 -0.268 0.000 1.722 394 H HN 0.917 nan 8.280 nan 0.000 0.543 395 H N 0.742 119.685 119.070 -0.211 0.000 2.333 395 H HA -0.014 4.541 4.556 -0.002 0.000 0.302 395 H C -0.118 174.850 175.328 -0.601 0.000 1.075 395 H CA 1.044 56.830 56.048 -0.437 0.000 1.348 395 H CB 0.448 29.908 29.762 -0.503 0.000 1.393 395 H HN 0.515 nan 8.280 nan 0.000 0.509 396 H N -1.469 117.725 119.070 0.206 0.000 2.771 396 H HA 0.449 5.004 4.556 -0.002 0.000 0.361 396 H C -0.688 174.741 175.328 0.169 0.000 1.108 396 H CA -0.685 55.447 56.048 0.141 0.000 1.201 396 H CB 1.953 31.768 29.762 0.088 0.000 1.681 396 H HN 0.195 nan 8.280 nan 0.000 0.534 397 H N 0.000 119.132 119.070 0.103 0.000 2.539 397 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 397 H CA 0.000 56.053 56.048 0.009 0.000 1.023 397 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 397 H HN 0.000 nan 8.280 nan 0.000 0.496