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 1wnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILILGMGG TIASVKGERG YESALSVSKI LKLAGISXXA KIEARDLMNV DATA SEQUENCE DSTLIQPSDW ERLAKEIEKE VWEYDGIVIT HGTDTMAYSA SMLSFMLRNP DATA SEQUENCE PIPIVLTGSM LPITEKNSDA PFNLRTALEF VKLGIRGIYI AFNGKVMLGV DATA SEQUENCE RASKIRSMGF DAFESINYPN VAEIKDDKLR ILHIPDFYGD EFFSDIKYEP DATA SEQUENCE KVLVIKLIPG LSGDIVREAL RLGYKGIILE GYGVGGIPYR GTDLFEVVSS DATA SEQUENCE ISKRIPVVLT TQAIYDGVDL QRYKVGRIAL EAGVIPAGDM TKEATITKLM DATA SEQUENCE WILGHTKNIE EVKQLMGKNI TGELTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 5.141 125.673 120.500 0.054 0.000 2.352 2 R HA 0.714 5.059 4.340 0.009 0.000 0.304 2 R C -1.517 174.935 176.300 0.253 0.000 1.104 2 R CA -0.281 55.892 56.100 0.121 0.000 0.991 2 R CB 0.650 30.979 30.300 0.049 0.000 1.140 2 R HN 0.782 nan 8.270 nan 0.000 0.540 3 I N 4.638 125.308 120.570 0.166 0.000 2.392 3 I HA 0.273 4.449 4.170 0.009 0.000 0.295 3 I C -0.484 175.598 176.117 -0.059 0.000 0.985 3 I CA -1.188 60.153 61.300 0.068 0.000 1.221 3 I CB 1.728 39.730 38.000 0.004 0.000 1.366 3 I HN 0.415 nan 8.210 nan 0.000 0.467 4 L N 7.900 128.917 121.223 -0.344 0.000 2.309 4 L HA 0.588 4.934 4.340 0.009 0.000 0.282 4 L C -0.800 175.914 176.870 -0.260 0.000 1.036 4 L CA -0.018 54.508 54.840 -0.524 0.000 0.806 4 L CB 1.085 42.487 42.059 -1.096 0.000 1.220 4 L HN 0.404 nan 8.230 nan 0.000 0.429 5 I N 6.538 127.006 120.570 -0.170 0.000 2.448 5 I HA 0.309 4.484 4.170 0.009 0.000 0.281 5 I C -0.920 175.151 176.117 -0.078 0.000 1.027 5 I CA -0.456 60.784 61.300 -0.099 0.000 1.111 5 I CB 1.400 39.365 38.000 -0.059 0.000 1.236 5 I HN 0.481 nan 8.210 nan 0.000 0.452 6 L N 5.450 126.633 121.223 -0.067 0.000 2.325 6 L HA 0.656 5.002 4.340 0.009 0.000 0.279 6 L C 0.679 177.539 176.870 -0.018 0.000 1.054 6 L CA -0.516 54.299 54.840 -0.042 0.000 0.804 6 L CB 1.421 43.457 42.059 -0.037 0.000 1.200 6 L HN 0.597 nan 8.230 nan 0.000 0.436 7 G N 2.713 111.503 108.800 -0.017 0.000 2.368 7 G HA2 0.489 4.455 3.960 0.009 0.000 0.320 7 G HA3 0.489 4.455 3.960 0.009 0.000 0.320 7 G C 0.278 175.161 174.900 -0.028 0.000 1.158 7 G CA -0.461 44.630 45.100 -0.016 0.000 0.912 7 G HN 0.495 nan 8.290 nan 0.000 0.456 8 M N 1.488 121.058 119.600 -0.051 0.000 2.337 8 M HA 0.258 4.744 4.480 0.009 0.000 0.256 8 M C 1.325 177.544 176.300 -0.135 0.000 1.075 8 M CA 0.709 55.938 55.300 -0.119 0.000 1.024 8 M CB -0.201 32.249 32.600 -0.250 0.000 1.429 8 M HN 0.977 nan 8.290 nan 0.000 0.497 9 G N 0.425 109.175 108.800 -0.083 0.000 2.501 9 G HA2 0.194 4.159 3.960 0.009 0.000 0.213 9 G HA3 0.194 4.159 3.960 0.009 0.000 0.213 9 G C 0.096 174.970 174.900 -0.044 0.000 1.158 9 G CA -0.331 44.732 45.100 -0.062 0.000 1.079 9 G HN 0.977 nan 8.290 nan 0.000 0.586 10 G N -3.039 105.742 108.800 -0.032 0.000 2.756 10 G HA2 0.250 4.215 3.960 0.009 0.000 0.678 10 G HA3 0.250 4.215 3.960 0.009 0.000 0.678 10 G C 0.864 175.773 174.900 0.015 0.000 1.349 10 G CA 0.784 45.893 45.100 0.016 0.000 0.847 10 G HN 1.943 nan 8.290 nan 0.000 0.548 11 T N 0.239 114.822 114.554 0.047 0.000 2.699 11 T HA -0.205 4.151 4.350 0.009 0.000 0.268 11 T C 2.431 177.109 174.700 -0.037 0.000 1.036 11 T CA 1.914 64.017 62.100 0.005 0.000 1.147 11 T CB -0.272 68.645 68.868 0.081 0.000 0.862 11 T HN 0.735 nan 8.240 nan 0.000 0.446 12 I N 0.474 121.058 120.570 0.024 0.000 2.502 12 I HA -0.152 4.024 4.170 0.009 0.000 0.258 12 I C 1.691 177.792 176.117 -0.027 0.000 1.172 12 I CA 1.159 62.467 61.300 0.013 0.000 1.430 12 I CB -0.171 37.857 38.000 0.047 0.000 1.086 12 I HN 0.194 nan 8.210 nan 0.000 0.440 13 A N -0.441 122.356 122.820 -0.039 0.000 2.594 13 A HA 0.396 4.722 4.320 0.009 0.000 0.287 13 A C 0.621 178.157 177.584 -0.080 0.000 1.227 13 A CA -0.303 51.705 52.037 -0.049 0.000 0.952 13 A CB -0.017 18.965 19.000 -0.031 0.000 1.161 13 A HN 0.315 nan 8.150 nan 0.000 0.524 14 S N -0.359 115.254 115.700 -0.144 0.000 2.693 14 S HA 0.637 5.113 4.470 0.009 0.000 0.276 14 S C -0.102 174.352 174.600 -0.244 0.000 1.192 14 S CA -0.049 58.029 58.200 -0.203 0.000 0.994 14 S CB 1.656 64.665 63.200 -0.318 0.000 1.012 14 S HN 0.960 nan 8.310 nan 0.000 0.550 15 V N -0.374 119.434 119.914 -0.178 0.000 2.733 15 V HA 0.516 4.641 4.120 0.009 0.000 0.306 15 V C 0.360 176.489 176.094 0.057 0.000 1.084 15 V CA -1.009 61.239 62.300 -0.087 0.000 0.905 15 V CB 1.544 33.354 31.823 -0.022 0.000 1.010 15 V HN 0.816 nan 8.190 nan 0.000 0.424 16 K N 2.875 123.389 120.400 0.191 0.000 2.448 16 K HA -0.075 4.250 4.320 0.009 0.000 0.200 16 K C 1.583 178.310 176.600 0.212 0.000 1.045 16 K CA 1.298 57.818 56.287 0.387 0.000 0.933 16 K CB -0.661 32.007 32.500 0.279 0.000 0.755 16 K HN 1.378 nan 8.250 nan 0.000 0.481 17 G N 1.956 110.835 108.800 0.132 0.000 2.616 17 G HA2 -0.392 3.574 3.960 0.009 0.000 0.361 17 G HA3 -0.392 3.574 3.960 0.009 0.000 0.361 17 G C 0.672 175.611 174.900 0.065 0.000 1.361 17 G CA 1.326 46.476 45.100 0.083 0.000 0.969 17 G HN 0.473 nan 8.290 nan 0.000 0.528 18 E N -1.013 119.216 120.200 0.049 0.000 2.571 18 E HA 0.070 4.425 4.350 0.009 0.000 0.204 18 E C 2.003 178.616 176.600 0.022 0.000 0.851 18 E CA 0.286 56.704 56.400 0.031 0.000 1.358 18 E CB 0.175 29.889 29.700 0.023 0.000 1.327 18 E HN 0.512 nan 8.360 nan 0.000 0.665 19 R N 1.538 122.053 120.500 0.025 0.000 2.978 19 R HA 0.327 4.673 4.340 0.009 0.000 0.298 19 R C -0.006 176.305 176.300 0.018 0.000 1.296 19 R CA 0.697 56.806 56.100 0.016 0.000 1.181 19 R CB -0.447 29.863 30.300 0.016 0.000 1.348 19 R HN 0.352 nan 8.270 nan 0.000 0.585 20 G N -0.107 108.703 108.800 0.017 0.000 2.685 20 G HA2 -0.289 3.676 3.960 0.009 0.000 0.387 20 G HA3 -0.289 3.676 3.960 0.009 0.000 0.387 20 G C -0.634 174.339 174.900 0.120 0.000 1.324 20 G CA -0.808 44.293 45.100 0.002 0.000 0.878 20 G HN 0.278 nan 8.290 nan 0.000 0.527 21 Y N 1.503 121.808 120.300 0.009 0.000 2.511 21 Y HA 0.400 4.956 4.550 0.009 0.000 0.347 21 Y C 1.271 177.177 175.900 0.010 0.000 1.257 21 Y CA 0.874 58.981 58.100 0.012 0.000 1.469 21 Y CB 0.582 39.051 38.460 0.016 0.000 1.353 21 Y HN 0.800 nan 8.280 nan 0.000 0.617 22 E N -0.373 119.919 120.200 0.153 0.000 2.748 22 E HA 0.207 4.562 4.350 0.009 0.000 0.320 22 E C -1.518 175.087 176.600 0.008 0.000 0.996 22 E CA -0.903 55.537 56.400 0.066 0.000 0.835 22 E CB 0.448 30.182 29.700 0.057 0.000 1.265 22 E HN 0.493 nan 8.360 nan 0.000 0.420 23 S N 1.516 117.211 115.700 -0.008 0.000 2.563 23 S HA 0.475 4.951 4.470 0.009 0.000 0.284 23 S C 0.687 175.274 174.600 -0.022 0.000 1.331 23 S CA 0.318 58.501 58.200 -0.030 0.000 1.047 23 S CB 1.496 64.680 63.200 -0.027 0.000 0.859 23 S HN 1.108 nan 8.310 nan 0.000 0.514 24 A N 1.294 124.097 122.820 -0.029 0.000 1.784 24 A HA 0.322 4.647 4.320 0.009 0.000 0.185 24 A C 0.109 177.681 177.584 -0.020 0.000 1.964 24 A CA -0.260 51.765 52.037 -0.019 0.000 1.540 24 A CB -0.442 18.549 19.000 -0.014 0.000 1.588 24 A HN 0.672 nan 8.150 nan 0.000 0.320 25 L N 2.345 123.552 121.223 -0.027 0.000 2.483 25 L HA 0.457 4.802 4.340 0.009 0.000 0.276 25 L C 0.976 177.835 176.870 -0.018 0.000 1.213 25 L CA 0.872 55.699 54.840 -0.022 0.000 0.843 25 L CB 0.903 42.945 42.059 -0.028 0.000 1.107 25 L HN 0.536 nan 8.230 nan 0.000 0.487 26 S N 2.503 118.195 115.700 -0.013 0.000 2.693 26 S HA 0.347 4.823 4.470 0.009 0.000 0.276 26 S C 1.134 175.728 174.600 -0.011 0.000 1.192 26 S CA -0.418 57.775 58.200 -0.011 0.000 0.994 26 S CB 1.236 64.431 63.200 -0.008 0.000 1.012 26 S HN 0.415 nan 8.310 nan 0.000 0.550 27 V N 1.859 121.767 119.914 -0.011 0.000 2.490 27 V HA -0.132 3.994 4.120 0.009 0.000 0.250 27 V C 2.659 178.748 176.094 -0.008 0.000 1.061 27 V CA 2.236 64.530 62.300 -0.010 0.000 1.064 27 V CB -1.464 30.351 31.823 -0.013 0.000 0.670 27 V HN 0.917 nan 8.190 nan 0.000 0.461 28 S N -0.223 115.474 115.700 -0.006 0.000 2.355 28 S HA -0.160 4.315 4.470 0.009 0.000 0.222 28 S C 1.993 176.592 174.600 -0.002 0.000 1.031 28 S CA 1.364 59.563 58.200 -0.003 0.000 0.993 28 S CB -0.235 62.965 63.200 -0.000 0.000 0.859 28 S HN 0.608 nan 8.310 nan 0.000 0.453 29 K N 0.958 121.356 120.400 -0.003 0.000 2.097 29 K HA 0.008 4.333 4.320 0.009 0.000 0.206 29 K C 1.963 178.560 176.600 -0.004 0.000 1.049 29 K CA 1.119 57.404 56.287 -0.003 0.000 0.933 29 K CB -0.370 32.127 32.500 -0.005 0.000 0.717 29 K HN 0.330 nan 8.250 nan 0.000 0.442 30 I N 1.236 121.802 120.570 -0.006 0.000 2.179 30 I HA -0.313 3.863 4.170 0.009 0.000 0.242 30 I C 2.276 178.392 176.117 -0.003 0.000 1.088 30 I CA 1.262 62.558 61.300 -0.005 0.000 1.357 30 I CB -0.341 37.655 38.000 -0.006 0.000 1.051 30 I HN 0.127 nan 8.210 nan 0.000 0.409 31 L N 0.594 121.815 121.223 -0.003 0.000 1.955 31 L HA -0.262 4.084 4.340 0.009 0.000 0.213 31 L C 2.642 179.512 176.870 0.001 0.000 1.072 31 L CA 1.778 56.617 54.840 -0.002 0.000 0.755 31 L CB -0.643 41.414 42.059 -0.003 0.000 0.888 31 L HN 0.162 nan 8.230 nan 0.000 0.432 32 K N -0.249 120.152 120.400 0.001 0.000 2.074 32 K HA -0.212 4.113 4.320 0.009 0.000 0.209 32 K C 1.534 178.135 176.600 0.003 0.000 1.048 32 K CA 1.145 57.433 56.287 0.002 0.000 0.926 32 K CB -0.348 32.153 32.500 0.002 0.000 0.713 32 K HN 0.056 nan 8.250 nan 0.000 0.444 33 L N 0.157 121.382 121.223 0.002 0.000 2.747 33 L HA 0.057 4.403 4.340 0.009 0.000 0.248 33 L C 0.349 177.222 176.870 0.005 0.000 1.191 33 L CA 0.437 55.279 54.840 0.003 0.000 1.003 33 L CB -0.334 41.725 42.059 0.001 0.000 1.235 33 L HN 0.092 nan 8.230 nan 0.000 0.426 34 A N -1.210 121.614 122.820 0.006 0.000 2.543 34 A HA 0.543 4.868 4.320 0.009 0.000 0.279 34 A C 1.094 178.685 177.584 0.010 0.000 0.917 34 A CA 0.090 52.133 52.037 0.010 0.000 1.036 34 A CB -0.465 18.540 19.000 0.009 0.000 1.227 34 A HN 0.466 nan 8.150 nan 0.000 0.503 35 G N 0.177 108.982 108.800 0.008 0.000 2.372 35 G HA2 -0.062 3.903 3.960 0.009 0.000 0.290 35 G HA3 -0.062 3.903 3.960 0.009 0.000 0.290 35 G C -0.299 174.606 174.900 0.007 0.000 0.965 35 G CA 0.990 46.094 45.100 0.007 0.000 1.263 35 G HN 1.529 nan 8.290 nan 0.000 0.498 36 I N -0.190 120.383 120.570 0.005 0.000 2.686 36 I HA 0.558 4.733 4.170 0.009 0.000 0.280 36 I C -0.431 175.688 176.117 0.004 0.000 1.322 36 I CA -0.068 61.235 61.300 0.005 0.000 1.107 36 I CB 1.269 39.272 38.000 0.004 0.000 1.366 36 I HN 0.296 nan 8.210 nan 0.000 0.443 41 K N 2.766 123.178 120.400 0.020 0.000 2.273 41 K HA 0.635 4.960 4.320 0.009 0.000 0.287 41 K C -0.645 175.987 176.600 0.053 0.000 1.089 41 K CA 0.128 56.435 56.287 0.033 0.000 0.909 41 K CB -0.613 31.906 32.500 0.031 0.000 1.123 41 K HN 0.539 nan 8.250 nan 0.000 0.473 42 I N 1.649 122.246 120.570 0.044 0.000 3.205 42 I HA 0.498 4.673 4.170 0.009 0.000 0.310 42 I C -0.311 175.839 176.117 0.055 0.000 1.089 42 I CA -1.091 60.235 61.300 0.044 0.000 1.023 42 I CB 1.733 39.742 38.000 0.016 0.000 1.269 42 I HN 0.585 nan 8.210 nan 0.000 0.512 43 E N 1.171 121.391 120.200 0.033 0.000 2.481 43 E HA 0.552 4.908 4.350 0.009 0.000 0.301 43 E C -1.933 174.658 176.600 -0.014 0.000 0.948 43 E CA -0.541 55.880 56.400 0.035 0.000 0.804 43 E CB 1.859 31.621 29.700 0.103 0.000 1.265 43 E HN 0.702 nan 8.360 nan 0.000 0.406 44 A N 4.242 127.058 122.820 -0.007 0.000 2.325 44 A HA 0.855 5.181 4.320 0.009 0.000 0.333 44 A C -0.652 176.923 177.584 -0.015 0.000 1.155 44 A CA -0.575 51.450 52.037 -0.021 0.000 0.814 44 A CB 1.344 20.336 19.000 -0.013 0.000 1.206 44 A HN 0.585 nan 8.150 nan 0.000 0.482 45 R N 1.336 121.821 120.500 -0.025 0.000 2.535 45 R HA 0.401 4.747 4.340 0.009 0.000 0.274 45 R C -2.019 174.271 176.300 -0.016 0.000 1.090 45 R CA -0.502 55.590 56.100 -0.015 0.000 0.930 45 R CB 1.517 31.807 30.300 -0.017 0.000 1.223 45 R HN 0.785 nan 8.270 nan 0.000 0.441 46 D N 4.571 124.966 120.400 -0.009 0.000 2.274 46 D HA 0.219 4.865 4.640 0.009 0.000 0.239 46 D C 0.917 177.213 176.300 -0.007 0.000 1.104 46 D CA -0.378 53.616 54.000 -0.010 0.000 0.840 46 D CB 1.765 42.559 40.800 -0.010 0.000 1.100 46 D HN 0.349 nan 8.370 nan 0.000 0.477 47 L N 1.723 122.941 121.223 -0.009 0.000 2.298 47 L HA 0.258 4.604 4.340 0.009 0.000 0.209 47 L C 0.792 177.656 176.870 -0.010 0.000 1.084 47 L CA 0.640 55.478 54.840 -0.003 0.000 0.816 47 L CB -0.247 41.814 42.059 0.004 0.000 0.967 47 L HN 0.527 nan 8.230 nan 0.000 0.460 48 M N -3.370 116.218 119.600 -0.021 0.000 3.196 48 M HA 0.325 4.810 4.480 0.009 0.000 0.279 48 M C -1.612 174.665 176.300 -0.039 0.000 1.173 48 M CA -0.701 54.581 55.300 -0.030 0.000 0.820 48 M CB 2.108 34.686 32.600 -0.038 0.000 1.621 48 M HN -0.285 nan 8.290 nan 0.000 0.521 49 N N 0.363 119.039 118.700 -0.040 0.000 2.664 49 N HA 0.477 5.223 4.740 0.009 0.000 0.287 49 N C -1.870 173.615 175.510 -0.043 0.000 1.869 49 N CA -0.114 52.912 53.050 -0.040 0.000 0.832 49 N CB 1.224 39.695 38.487 -0.027 0.000 1.293 49 N HN 0.521 nan 8.380 nan 0.000 0.498 50 V N 0.519 120.397 119.914 -0.060 0.000 2.715 50 V HA 0.092 4.218 4.120 0.009 0.000 0.299 50 V C 0.926 176.995 176.094 -0.042 0.000 1.054 50 V CA -0.271 61.996 62.300 -0.056 0.000 1.077 50 V CB 0.572 32.348 31.823 -0.078 0.000 0.972 50 V HN 0.378 nan 8.190 nan 0.000 0.484 51 D N 2.191 122.578 120.400 -0.023 0.000 2.111 51 D HA -0.032 4.613 4.640 0.009 0.000 0.247 51 D C 1.637 177.943 176.300 0.011 0.000 1.266 51 D CA 0.668 54.668 54.000 -0.001 0.000 0.959 51 D CB 0.121 40.926 40.800 0.008 0.000 1.258 51 D HN 0.567 nan 8.370 nan 0.000 0.534 52 S N -1.771 113.950 115.700 0.035 0.000 2.399 52 S HA -0.130 4.345 4.470 0.009 0.000 0.231 52 S C 1.231 175.866 174.600 0.058 0.000 1.022 52 S CA 1.930 60.164 58.200 0.057 0.000 0.983 52 S CB -0.169 63.074 63.200 0.073 0.000 0.803 52 S HN 0.584 nan 8.310 nan 0.000 0.480 53 T N -2.207 112.367 114.554 0.034 0.000 3.567 53 T HA 0.337 4.692 4.350 0.009 0.000 0.314 53 T C 0.348 175.044 174.700 -0.006 0.000 0.942 53 T CA -0.380 61.739 62.100 0.031 0.000 0.997 53 T CB -0.147 68.738 68.868 0.029 0.000 1.205 53 T HN 0.103 nan 8.240 nan 0.000 0.518 54 L N 1.346 122.556 121.223 -0.021 0.000 2.591 54 L HA 0.445 4.790 4.340 0.009 0.000 0.228 54 L C 0.747 177.565 176.870 -0.087 0.000 1.133 54 L CA -0.110 54.700 54.840 -0.050 0.000 0.880 54 L CB -0.481 41.553 42.059 -0.042 0.000 1.033 54 L HN 0.457 nan 8.230 nan 0.000 0.450 55 I N 1.035 121.554 120.570 -0.084 0.000 2.813 55 I HA -0.005 4.170 4.170 0.009 0.000 0.287 55 I C 0.612 176.565 176.117 -0.275 0.000 1.196 55 I CA 0.518 61.731 61.300 -0.145 0.000 1.421 55 I CB 0.116 38.091 38.000 -0.042 0.000 1.365 55 I HN 0.436 nan 8.210 nan 0.000 0.591 56 Q N 5.670 125.221 119.800 -0.415 0.000 2.456 56 Q HA 0.460 4.805 4.340 0.009 0.000 0.284 56 Q C -2.616 172.856 176.000 -0.879 0.000 1.061 56 Q CA -1.711 53.768 55.803 -0.541 0.000 0.799 56 Q CB 1.430 29.991 28.738 -0.296 0.000 1.445 56 Q HN 0.118 nan 8.270 nan 0.000 0.411 57 P HA -0.270 nan 4.420 nan 0.000 0.218 57 P C 0.894 177.921 177.300 -0.456 0.000 1.152 57 P CA 2.133 64.667 63.100 -0.942 0.000 0.857 57 P CB 0.157 31.657 31.700 -0.334 0.000 0.787 58 S N -0.544 115.042 115.700 -0.190 0.000 2.370 58 S HA -0.197 4.278 4.470 0.009 0.000 0.226 58 S C 1.541 176.118 174.600 -0.039 0.000 1.033 58 S CA 1.641 59.841 58.200 0.001 0.000 1.011 58 S CB -1.190 62.009 63.200 -0.001 0.000 0.852 58 S HN 0.290 nan 8.310 nan 0.000 0.457 59 D N 0.283 120.590 120.400 -0.154 0.000 2.218 59 D HA -0.102 4.543 4.640 0.009 0.000 0.204 59 D C 1.432 177.769 176.300 0.061 0.000 0.976 59 D CA 0.760 54.712 54.000 -0.079 0.000 0.853 59 D CB -0.182 40.533 40.800 -0.142 0.000 0.939 59 D HN 0.512 nan 8.370 nan 0.000 0.481 60 W N 1.669 122.937 121.300 -0.054 0.000 2.402 60 W HA -0.016 4.649 4.660 0.009 0.000 0.286 60 W C 2.254 178.748 176.519 -0.041 0.000 1.221 60 W CA 0.147 57.453 57.345 -0.066 0.000 1.257 60 W CB -0.834 28.534 29.460 -0.153 0.000 1.120 60 W HN 0.185 nan 8.180 nan 0.000 0.551 61 E N 0.561 120.877 120.200 0.193 0.000 2.072 61 E HA -0.155 4.201 4.350 0.009 0.000 0.190 61 E C 2.186 178.879 176.600 0.155 0.000 0.982 61 E CA 1.079 57.600 56.400 0.200 0.000 0.803 61 E CB 0.042 29.909 29.700 0.279 0.000 0.755 61 E HN 0.136 nan 8.360 nan 0.000 0.453 62 R N 0.225 120.799 120.500 0.123 0.000 2.073 62 R HA -0.156 4.190 4.340 0.009 0.000 0.234 62 R C 2.554 178.908 176.300 0.091 0.000 1.134 62 R CA 1.371 57.527 56.100 0.093 0.000 0.952 62 R CB -0.494 29.844 30.300 0.064 0.000 0.850 62 R HN 0.205 nan 8.270 nan 0.000 0.433 63 L N 0.810 122.096 121.223 0.105 0.000 2.083 63 L HA -0.090 4.256 4.340 0.009 0.000 0.209 63 L C 2.186 179.106 176.870 0.083 0.000 1.083 63 L CA 1.935 56.832 54.840 0.095 0.000 0.752 63 L CB -0.656 41.482 42.059 0.132 0.000 0.899 63 L HN 0.164 nan 8.230 nan 0.000 0.433 64 A N -0.585 122.297 122.820 0.103 0.000 1.877 64 A HA -0.220 4.105 4.320 0.009 0.000 0.216 64 A C 2.352 179.996 177.584 0.100 0.000 1.186 64 A CA 1.983 54.076 52.037 0.093 0.000 0.620 64 A CB -0.470 18.599 19.000 0.114 0.000 0.822 64 A HN 0.510 nan 8.150 nan 0.000 0.443 65 K N -0.849 119.616 120.400 0.108 0.000 2.103 65 K HA -0.104 4.221 4.320 0.009 0.000 0.204 65 K C 2.025 178.680 176.600 0.092 0.000 1.052 65 K CA 1.279 57.631 56.287 0.108 0.000 0.945 65 K CB -0.035 32.530 32.500 0.108 0.000 0.722 65 K HN 0.471 nan 8.250 nan 0.000 0.443 66 E N 1.243 121.488 120.200 0.075 0.000 2.268 66 E HA -0.103 4.253 4.350 0.009 0.000 0.195 66 E C 1.465 178.090 176.600 0.043 0.000 0.995 66 E CA 0.996 57.431 56.400 0.057 0.000 0.836 66 E CB 0.015 29.741 29.700 0.044 0.000 0.763 66 E HN 0.275 nan 8.360 nan 0.000 0.491 67 I N -0.214 120.379 120.570 0.038 0.000 2.867 67 I HA -0.046 4.129 4.170 0.009 0.000 0.265 67 I C 2.345 178.471 176.117 0.014 0.000 1.162 67 I CA 0.595 61.896 61.300 0.002 0.000 1.471 67 I CB -0.133 37.858 38.000 -0.015 0.000 1.123 67 I HN 0.179 nan 8.210 nan 0.000 0.440 68 E N 2.285 122.536 120.200 0.085 0.000 2.077 68 E HA -0.244 4.111 4.350 0.009 0.000 0.193 68 E C 1.425 178.113 176.600 0.146 0.000 0.989 68 E CA 1.248 57.745 56.400 0.162 0.000 0.800 68 E CB 0.157 29.983 29.700 0.209 0.000 0.746 68 E HN 0.344 nan 8.360 nan 0.000 0.452 69 K N 0.207 120.686 120.400 0.131 0.000 2.627 69 K HA 0.089 4.415 4.320 0.009 0.000 0.212 69 K C 0.401 177.088 176.600 0.145 0.000 1.041 69 K CA 0.361 56.738 56.287 0.149 0.000 1.205 69 K CB 0.569 33.148 32.500 0.131 0.000 0.936 69 K HN 0.033 nan 8.250 nan 0.000 0.489 70 E N -0.748 119.519 120.200 0.113 0.000 2.673 70 E HA -0.011 4.345 4.350 0.009 0.000 0.215 70 E C 0.956 177.623 176.600 0.112 0.000 0.935 70 E CA 0.142 56.650 56.400 0.179 0.000 1.341 70 E CB 0.146 29.942 29.700 0.159 0.000 1.277 70 E HN 0.122 nan 8.360 nan 0.000 0.667 71 V N -0.117 119.722 119.914 -0.124 0.000 2.568 71 V HA -0.184 3.941 4.120 0.009 0.000 0.253 71 V C 1.116 176.927 176.094 -0.472 0.000 1.072 71 V CA 1.852 63.886 62.300 -0.444 0.000 1.084 71 V CB -0.361 30.912 31.823 -0.916 0.000 0.676 71 V HN 0.340 nan 8.190 nan 0.000 0.469 72 W N -0.763 120.527 121.300 -0.017 0.000 2.872 72 W HA 0.199 4.863 4.660 0.007 0.000 0.266 72 W C 2.245 178.738 176.519 -0.043 0.000 1.276 72 W CA 0.077 57.404 57.345 -0.029 0.000 1.471 72 W CB 0.256 29.713 29.460 -0.005 0.000 1.071 72 W HN 0.122 nan 8.180 nan 0.000 0.619 73 E N -0.600 119.691 120.200 0.151 0.000 2.502 73 E HA 0.009 4.365 4.350 0.009 0.000 0.194 73 E C -0.727 175.601 176.600 -0.453 0.000 1.062 73 E CA 0.543 56.863 56.400 -0.133 0.000 0.867 73 E CB 0.114 29.683 29.700 -0.218 0.000 0.888 73 E HN 0.258 nan 8.360 nan 0.000 0.510 74 Y N -1.254 119.052 120.300 0.010 0.000 2.677 74 Y HA 0.182 4.737 4.550 0.008 0.000 0.334 74 Y C 0.735 176.609 175.900 -0.044 0.000 1.154 74 Y CA -1.059 57.027 58.100 -0.022 0.000 1.070 74 Y CB 1.240 39.675 38.460 -0.042 0.000 1.294 74 Y HN -0.212 nan 8.280 nan 0.000 0.475 75 D N -0.206 120.276 120.400 0.137 0.000 2.417 75 D HA 0.301 4.946 4.640 0.009 0.000 0.207 75 D C 0.282 176.572 176.300 -0.017 0.000 1.075 75 D CA 0.590 54.606 54.000 0.027 0.000 0.851 75 D CB 1.523 42.328 40.800 0.008 0.000 0.976 75 D HN 0.646 nan 8.370 nan 0.000 0.505 76 G N 0.513 109.317 108.800 0.006 0.000 2.616 76 G HA2 0.538 4.503 3.960 0.009 0.000 0.294 76 G HA3 0.538 4.503 3.960 0.009 0.000 0.294 76 G C -1.687 173.167 174.900 -0.078 0.000 1.489 76 G CA -0.669 44.401 45.100 -0.049 0.000 0.836 76 G HN -0.015 nan 8.290 nan 0.000 0.527 77 I N 0.470 120.985 120.570 -0.092 0.000 2.582 77 I HA 0.546 4.722 4.170 0.009 0.000 0.292 77 I C -0.627 175.447 176.117 -0.072 0.000 1.066 77 I CA -1.219 60.006 61.300 -0.126 0.000 1.053 77 I CB 2.492 40.404 38.000 -0.147 0.000 1.241 77 I HN 0.228 nan 8.210 nan 0.000 0.421 78 V N 6.641 126.511 119.914 -0.074 0.000 2.540 78 V HA 0.504 4.629 4.120 0.009 0.000 0.302 78 V C -0.290 175.783 176.094 -0.036 0.000 1.035 78 V CA -0.463 61.813 62.300 -0.040 0.000 0.873 78 V CB 2.323 34.126 31.823 -0.033 0.000 0.992 78 V HN 0.459 nan 8.190 nan 0.000 0.428 79 I N 4.048 124.611 120.570 -0.012 0.000 2.420 79 I HA 0.300 4.476 4.170 0.009 0.000 0.282 79 I C 0.453 176.603 176.117 0.056 0.000 1.019 79 I CA -0.397 60.915 61.300 0.019 0.000 1.130 79 I CB 2.054 40.079 38.000 0.041 0.000 1.262 79 I HN 0.695 nan 8.210 nan 0.000 0.454 80 T N 2.203 116.786 114.554 0.049 0.000 2.870 80 T HA 0.286 4.642 4.350 0.009 0.000 0.300 80 T C -0.300 174.475 174.700 0.126 0.000 0.989 80 T CA -0.159 61.983 62.100 0.069 0.000 1.139 80 T CB 1.093 69.980 68.868 0.032 0.000 0.920 80 T HN 0.499 nan 8.240 nan 0.000 0.537 81 H N 0.688 119.783 119.070 0.040 0.000 3.008 81 H HA 0.513 5.075 4.556 0.009 0.000 0.354 81 H C 0.110 175.491 175.328 0.088 0.000 1.252 81 H CA -0.401 55.681 56.048 0.057 0.000 1.117 81 H CB 1.858 31.648 29.762 0.046 0.000 1.857 81 H HN 0.970 nan 8.280 nan 0.000 0.547 82 G N 0.140 109.127 108.800 0.312 0.000 2.467 82 G HA2 0.207 4.173 3.960 0.009 0.000 0.257 82 G HA3 0.207 4.173 3.960 0.009 0.000 0.257 82 G C 1.094 176.245 174.900 0.417 0.000 1.227 82 G CA 0.267 45.542 45.100 0.292 0.000 0.835 82 G HN 0.659 nan 8.290 nan 0.000 0.556 83 T N -0.834 113.908 114.554 0.314 0.000 2.951 83 T HA -0.104 4.252 4.350 0.009 0.000 0.268 83 T C 1.525 176.401 174.700 0.292 0.000 1.073 83 T CA 1.481 63.786 62.100 0.341 0.000 1.134 83 T CB -0.124 68.916 68.868 0.286 0.000 0.884 83 T HN 0.331 nan 8.240 nan 0.000 0.479 84 D N 2.388 122.919 120.400 0.220 0.000 2.133 84 D HA -0.086 4.560 4.640 0.009 0.000 0.195 84 D C 1.958 178.424 176.300 0.276 0.000 0.997 84 D CA 2.140 56.252 54.000 0.186 0.000 0.840 84 D CB -0.379 40.511 40.800 0.150 0.000 0.947 84 D HN 0.746 nan 8.370 nan 0.000 0.452 85 T N -3.285 111.482 114.554 0.354 0.000 3.288 85 T HA 0.250 4.605 4.350 0.009 0.000 0.293 85 T C 1.361 176.252 174.700 0.318 0.000 1.008 85 T CA -0.311 62.086 62.100 0.494 0.000 0.929 85 T CB -0.094 69.054 68.868 0.466 0.000 1.152 85 T HN -0.059 nan 8.240 nan 0.000 0.517 86 M N 1.315 120.970 119.600 0.092 0.000 2.108 86 M HA 0.018 4.504 4.480 0.009 0.000 0.261 86 M C 2.462 178.607 176.300 -0.257 0.000 1.066 86 M CA 2.084 57.179 55.300 -0.341 0.000 1.107 86 M CB -0.339 32.067 32.600 -0.322 0.000 1.356 86 M HN 0.535 nan 8.290 nan 0.000 0.406 87 A N -0.722 122.039 122.820 -0.098 0.000 1.972 87 A HA -0.190 4.136 4.320 0.009 0.000 0.219 87 A C 1.662 179.095 177.584 -0.251 0.000 1.169 87 A CA 1.348 53.269 52.037 -0.194 0.000 0.635 87 A CB -1.029 17.881 19.000 -0.150 0.000 0.810 87 A HN 0.616 nan 8.150 nan 0.000 0.446 88 Y N 0.455 120.718 120.300 -0.062 0.000 2.163 88 Y HA -0.150 4.406 4.550 0.009 0.000 0.288 88 Y C 3.069 178.729 175.900 -0.401 0.000 1.136 88 Y CA 1.644 59.687 58.100 -0.095 0.000 1.147 88 Y CB -0.572 38.043 38.460 0.258 0.000 0.987 88 Y HN 0.267 nan 8.280 nan 0.000 0.509 89 S N -0.150 115.518 115.700 -0.054 0.000 2.356 89 S HA -0.225 4.250 4.470 0.009 0.000 0.223 89 S C 2.345 176.721 174.600 -0.373 0.000 1.032 89 S CA 1.055 59.093 58.200 -0.270 0.000 1.005 89 S CB -0.771 62.481 63.200 0.088 0.000 0.867 89 S HN 0.508 nan 8.310 nan 0.000 0.449 90 A N 1.458 124.085 122.820 -0.323 0.000 1.908 90 A HA -0.107 4.218 4.320 0.009 0.000 0.218 90 A C 2.348 179.697 177.584 -0.391 0.000 1.181 90 A CA 2.002 53.843 52.037 -0.327 0.000 0.627 90 A CB -0.938 17.869 19.000 -0.322 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.445 91 S N -1.008 114.451 115.700 -0.402 0.000 2.356 91 S HA -0.177 4.299 4.470 0.009 0.000 0.223 91 S C 2.006 176.317 174.600 -0.482 0.000 1.032 91 S CA 1.847 59.779 58.200 -0.448 0.000 1.005 91 S CB -0.360 62.667 63.200 -0.287 0.000 0.867 91 S HN 0.557 nan 8.310 nan 0.000 0.449 92 M N 1.726 121.029 119.600 -0.495 0.000 2.159 92 M HA 0.045 4.530 4.480 0.009 0.000 0.263 92 M C 1.693 177.777 176.300 -0.360 0.000 1.063 92 M CA 1.415 56.446 55.300 -0.448 0.000 1.110 92 M CB -0.711 31.326 32.600 -0.938 0.000 1.374 92 M HN 0.231 nan 8.290 nan 0.000 0.411 93 L N -1.229 119.771 121.223 -0.372 0.000 2.083 93 L HA -0.211 4.134 4.340 0.009 0.000 0.209 93 L C 2.278 178.963 176.870 -0.309 0.000 1.083 93 L CA 1.263 55.949 54.840 -0.257 0.000 0.752 93 L CB -0.880 41.056 42.059 -0.205 0.000 0.899 93 L HN 0.293 nan 8.230 nan 0.000 0.433 94 S N -0.329 115.093 115.700 -0.464 0.000 2.383 94 S HA -0.144 4.332 4.470 0.009 0.000 0.229 94 S C 1.735 175.948 174.600 -0.644 0.000 1.030 94 S CA 1.476 59.337 58.200 -0.565 0.000 1.002 94 S CB -0.289 62.442 63.200 -0.782 0.000 0.829 94 S HN 0.310 nan 8.310 nan 0.000 0.467 95 F N 0.922 120.537 119.950 -0.559 0.000 2.219 95 F HA 0.114 4.646 4.527 0.008 0.000 0.294 95 F C 2.409 177.743 175.800 -0.778 0.000 1.086 95 F CA 0.539 57.963 58.000 -0.960 0.000 1.330 95 F CB -0.355 37.757 39.000 -1.479 0.000 1.047 95 F HN 0.108 nan 8.300 nan 0.000 0.495 96 M N -0.251 119.176 119.600 -0.288 0.000 2.156 96 M HA -0.057 4.428 4.480 0.009 0.000 0.264 96 M C 0.403 176.667 176.300 -0.060 0.000 1.067 96 M CA 1.311 56.584 55.300 -0.045 0.000 1.131 96 M CB -0.180 32.444 32.600 0.040 0.000 1.368 96 M HN -0.021 nan 8.290 nan 0.000 0.416 97 L N 1.468 122.629 121.223 -0.103 0.000 2.417 97 L HA 0.328 4.673 4.340 0.009 0.000 0.258 97 L C -0.318 176.501 176.870 -0.086 0.000 1.088 97 L CA -0.363 54.459 54.840 -0.031 0.000 0.975 97 L CB 0.037 42.142 42.059 0.077 0.000 1.341 97 L HN 0.135 nan 8.230 nan 0.000 0.431 98 R N 2.820 123.124 120.500 -0.326 0.000 2.438 98 R HA 0.201 4.546 4.340 0.009 0.000 0.287 98 R C 0.047 176.244 176.300 -0.171 0.000 1.077 98 R CA -0.482 55.409 56.100 -0.349 0.000 1.034 98 R CB 0.442 30.340 30.300 -0.670 0.000 0.993 98 R HN 0.489 nan 8.270 nan 0.000 0.459 99 N N 0.475 119.249 118.700 0.123 0.000 2.780 99 N HA -0.095 4.650 4.740 0.009 0.000 0.247 99 N C -2.551 173.027 175.510 0.112 0.000 1.076 99 N CA 0.345 53.525 53.050 0.217 0.000 0.688 99 N CB -1.239 37.390 38.487 0.237 0.000 0.957 99 N HN 0.521 nan 8.380 nan 0.000 0.551 100 P HA 0.037 nan 4.420 nan 0.000 0.263 100 P C -1.565 175.482 177.300 -0.421 0.000 1.195 100 P CA -0.652 62.237 63.100 -0.351 0.000 0.762 100 P CB 0.626 32.134 31.700 -0.320 0.000 0.799 101 P HA 0.023 nan 4.420 nan 0.000 0.231 101 P C 0.654 177.771 177.300 -0.305 0.000 1.168 101 P CA 0.936 63.810 63.100 -0.376 0.000 0.779 101 P CB 0.296 31.687 31.700 -0.514 0.000 0.844 102 I N -4.924 115.435 120.570 -0.352 0.000 3.108 102 I HA 0.672 4.848 4.170 0.009 0.000 0.312 102 I C -3.132 172.872 176.117 -0.190 0.000 1.095 102 I CA -3.710 57.448 61.300 -0.236 0.000 1.000 102 I CB 1.674 39.550 38.000 -0.206 0.000 1.229 102 I HN -0.455 nan 8.210 nan 0.000 0.454 103 P HA 0.430 nan 4.420 nan 0.000 0.281 103 P C -0.976 176.328 177.300 0.006 0.000 1.286 103 P CA 0.204 63.289 63.100 -0.025 0.000 0.772 103 P CB 0.521 32.158 31.700 -0.104 0.000 0.862 104 I N 4.069 124.672 120.570 0.056 0.000 2.355 104 I HA 0.320 4.495 4.170 0.009 0.000 0.288 104 I C -0.368 175.801 176.117 0.086 0.000 0.999 104 I CA -0.816 60.490 61.300 0.010 0.000 1.163 104 I CB 1.582 39.543 38.000 -0.065 0.000 1.316 104 I HN -0.029 nan 8.210 nan 0.000 0.454 105 V N 7.217 127.164 119.914 0.054 0.000 2.604 105 V HA 0.473 4.598 4.120 0.009 0.000 0.305 105 V C -0.303 175.779 176.094 -0.021 0.000 1.043 105 V CA -0.669 61.655 62.300 0.039 0.000 0.888 105 V CB 2.099 33.952 31.823 0.050 0.000 0.995 105 V HN 0.392 nan 8.190 nan 0.000 0.429 106 L N 4.124 125.310 121.223 -0.062 0.000 2.325 106 L HA 0.877 5.223 4.340 0.009 0.000 0.278 106 L C 0.348 177.175 176.870 -0.071 0.000 1.023 106 L CA 0.368 55.166 54.840 -0.071 0.000 0.811 106 L CB 2.089 44.062 42.059 -0.143 0.000 1.249 106 L HN 0.853 nan 8.230 nan 0.000 0.431 107 T N -0.343 114.209 114.554 -0.003 0.000 2.812 107 T HA 0.941 5.296 4.350 0.009 0.000 0.294 107 T C -0.200 174.583 174.700 0.138 0.000 1.159 107 T CA -0.389 61.744 62.100 0.053 0.000 1.008 107 T CB 2.053 70.922 68.868 0.002 0.000 1.289 107 T HN 0.836 nan 8.240 nan 0.000 0.514 108 G N 0.205 109.145 108.800 0.235 0.000 2.529 108 G HA2 0.705 4.671 3.960 0.009 0.000 0.238 108 G HA3 0.705 4.671 3.960 0.009 0.000 0.238 108 G C -1.401 173.651 174.900 0.253 0.000 1.207 108 G CA -0.030 45.235 45.100 0.276 0.000 0.928 108 G HN 1.619 nan 8.290 nan 0.000 0.495 109 S N -1.745 114.160 115.700 0.342 0.000 2.597 109 S HA 0.401 4.877 4.470 0.009 0.000 0.274 109 S C 0.293 175.076 174.600 0.304 0.000 1.132 109 S CA -0.467 57.870 58.200 0.228 0.000 0.835 109 S CB 1.345 64.601 63.200 0.094 0.000 1.092 109 S HN 0.462 nan 8.310 nan 0.000 0.457 110 M N 0.718 120.477 119.600 0.265 0.000 2.506 110 M HA 0.378 4.863 4.480 0.009 0.000 0.260 110 M C -0.035 176.319 176.300 0.089 0.000 1.104 110 M CA 0.894 56.276 55.300 0.138 0.000 1.112 110 M CB -1.178 31.389 32.600 -0.055 0.000 1.401 110 M HN 0.618 nan 8.290 nan 0.000 0.473 111 L N 1.176 122.466 121.223 0.112 0.000 2.381 111 L HA 0.456 4.801 4.340 0.009 0.000 0.268 111 L C -2.294 174.612 176.870 0.060 0.000 0.997 111 L CA -2.000 52.913 54.840 0.122 0.000 0.818 111 L CB 2.382 44.541 42.059 0.167 0.000 1.310 111 L HN -0.140 nan 8.230 nan 0.000 0.416 112 P HA 0.113 nan 4.420 nan 0.000 0.271 112 P C 1.004 178.286 177.300 -0.029 0.000 1.216 112 P CA -0.257 62.776 63.100 -0.111 0.000 0.776 112 P CB 0.910 32.418 31.700 -0.319 0.000 0.881 113 I N 0.177 120.736 120.570 -0.018 0.000 2.315 113 I HA -0.173 4.002 4.170 0.009 0.000 0.251 113 I C 1.642 177.761 176.117 0.002 0.000 1.125 113 I CA 1.683 62.986 61.300 0.004 0.000 1.392 113 I CB -1.542 36.458 38.000 -0.000 0.000 1.065 113 I HN 0.276 nan 8.210 nan 0.000 0.424 114 T N 1.263 115.805 114.554 -0.019 0.000 3.667 114 T HA 0.140 4.495 4.350 0.009 0.000 0.240 114 T C -0.105 174.604 174.700 0.015 0.000 0.919 114 T CA 0.059 62.154 62.100 -0.008 0.000 0.928 114 T CB -0.985 67.868 68.868 -0.025 0.000 1.151 114 T HN 0.481 nan 8.240 nan 0.000 0.644 115 E N 0.691 120.911 120.200 0.033 0.000 2.390 115 E HA 0.390 4.745 4.350 0.009 0.000 0.277 115 E C -1.142 175.497 176.600 0.064 0.000 0.939 115 E CA -0.916 55.522 56.400 0.064 0.000 0.769 115 E CB 1.009 30.766 29.700 0.095 0.000 1.251 115 E HN -0.076 nan 8.360 nan 0.000 0.450 116 K N 2.799 123.239 120.400 0.067 0.000 2.350 116 K HA 0.220 4.545 4.320 0.009 0.000 0.279 116 K C -0.569 176.074 176.600 0.072 0.000 1.027 116 K CA 0.069 56.389 56.287 0.055 0.000 0.969 116 K CB 0.312 32.840 32.500 0.046 0.000 0.954 116 K HN 0.662 nan 8.250 nan 0.000 0.474 117 N N 0.442 119.170 118.700 0.046 0.000 2.756 117 N HA -0.185 4.560 4.740 0.009 0.000 0.248 117 N C -0.495 175.073 175.510 0.095 0.000 1.062 117 N CA 0.665 53.737 53.050 0.037 0.000 0.696 117 N CB -1.094 37.419 38.487 0.044 0.000 0.946 117 N HN 0.515 nan 8.380 nan 0.000 0.548 118 S N 0.435 116.192 115.700 0.094 0.000 2.586 118 S HA 0.230 4.705 4.470 0.009 0.000 0.274 118 S C 1.223 175.899 174.600 0.127 0.000 1.281 118 S CA -0.385 57.907 58.200 0.154 0.000 1.035 118 S CB 0.904 64.166 63.200 0.103 0.000 0.962 118 S HN 0.287 nan 8.310 nan 0.000 0.512 119 D N 3.572 124.111 120.400 0.232 0.000 2.349 119 D HA 0.065 4.711 4.640 0.009 0.000 0.215 119 D C 1.756 178.105 176.300 0.082 0.000 1.016 119 D CA 0.717 54.811 54.000 0.157 0.000 0.870 119 D CB -0.559 40.431 40.800 0.317 0.000 0.917 119 D HN 0.487 nan 8.370 nan 0.000 0.524 120 A N 2.085 124.946 122.820 0.067 0.000 1.892 120 A HA -0.134 4.191 4.320 0.009 0.000 0.218 120 A C 0.007 177.600 177.584 0.016 0.000 1.188 120 A CA 1.595 53.644 52.037 0.020 0.000 0.631 120 A CB -1.552 17.466 19.000 0.030 0.000 0.822 120 A HN 0.253 nan 8.150 nan 0.000 0.447 121 P HA -0.166 nan 4.420 nan 0.000 0.214 121 P C 1.517 178.870 177.300 0.089 0.000 1.163 121 P CA 1.193 64.324 63.100 0.051 0.000 0.883 121 P CB -0.194 31.536 31.700 0.051 0.000 0.788 122 F N 0.917 120.824 119.950 -0.070 0.000 2.095 122 F HA -0.207 4.326 4.527 0.009 0.000 0.298 122 F C 1.732 177.478 175.800 -0.091 0.000 1.104 122 F CA 1.647 59.597 58.000 -0.082 0.000 1.232 122 F CB -1.411 37.524 39.000 -0.109 0.000 0.987 122 F HN -0.093 nan 8.300 nan 0.000 0.475 123 N N 0.064 118.615 118.700 -0.248 0.000 2.166 123 N HA -0.172 4.573 4.740 0.009 0.000 0.186 123 N C 1.979 177.355 175.510 -0.224 0.000 1.019 123 N CA 1.236 54.060 53.050 -0.377 0.000 0.856 123 N CB -0.216 38.051 38.487 -0.367 0.000 0.993 123 N HN 0.306 nan 8.380 nan 0.000 0.426 124 L N 1.022 122.175 121.223 -0.117 0.000 2.056 124 L HA -0.099 4.246 4.340 0.009 0.000 0.207 124 L C 2.405 179.238 176.870 -0.062 0.000 1.078 124 L CA 1.057 55.857 54.840 -0.067 0.000 0.749 124 L CB -0.207 41.835 42.059 -0.029 0.000 0.901 124 L HN 0.128 nan 8.230 nan 0.000 0.433 125 R N -0.908 119.562 120.500 -0.050 0.000 2.120 125 R HA -0.104 4.241 4.340 0.009 0.000 0.234 125 R C 2.151 178.416 176.300 -0.057 0.000 1.123 125 R CA 1.729 57.815 56.100 -0.023 0.000 0.975 125 R CB -0.670 29.654 30.300 0.039 0.000 0.866 125 R HN 0.344 nan 8.270 nan 0.000 0.446 126 T N 0.881 115.339 114.554 -0.160 0.000 2.904 126 T HA -0.035 4.321 4.350 0.009 0.000 0.267 126 T C 1.951 176.597 174.700 -0.090 0.000 1.059 126 T CA 1.184 63.176 62.100 -0.180 0.000 1.137 126 T CB -0.055 68.576 68.868 -0.394 0.000 0.879 126 T HN 0.345 nan 8.240 nan 0.000 0.467 127 A N 1.323 124.087 122.820 -0.093 0.000 1.873 127 A HA 0.096 4.422 4.320 0.009 0.000 0.215 127 A C 2.263 179.865 177.584 0.030 0.000 1.186 127 A CA 1.014 53.031 52.037 -0.032 0.000 0.616 127 A CB -0.778 18.193 19.000 -0.049 0.000 0.823 127 A HN 0.440 nan 8.150 nan 0.000 0.442 128 L N -0.799 120.423 121.223 -0.002 0.000 2.056 128 L HA -0.187 4.158 4.340 0.009 0.000 0.207 128 L C 2.644 179.515 176.870 0.002 0.000 1.078 128 L CA 1.762 56.601 54.840 -0.001 0.000 0.749 128 L CB -0.479 41.574 42.059 -0.010 0.000 0.901 128 L HN 0.600 nan 8.230 nan 0.000 0.433 129 E N 0.244 120.449 120.200 0.009 0.000 2.058 129 E HA -0.298 4.058 4.350 0.009 0.000 0.194 129 E C 2.152 178.758 176.600 0.010 0.000 0.997 129 E CA 1.636 58.040 56.400 0.007 0.000 0.801 129 E CB -0.166 29.544 29.700 0.015 0.000 0.746 129 E HN 0.391 nan 8.360 nan 0.000 0.450 130 F N 0.473 120.354 119.950 -0.114 0.000 2.146 130 F HA -0.136 4.396 4.527 0.009 0.000 0.298 130 F C 2.086 177.793 175.800 -0.156 0.000 1.096 130 F CA 1.193 59.102 58.000 -0.152 0.000 1.275 130 F CB -0.202 38.682 39.000 -0.194 0.000 1.008 130 F HN -0.034 nan 8.300 nan 0.000 0.480 131 V N 0.916 120.795 119.914 -0.059 0.000 3.186 131 V HA -0.201 3.925 4.120 0.009 0.000 0.270 131 V C 1.454 177.430 176.094 -0.198 0.000 1.149 131 V CA 1.652 63.864 62.300 -0.146 0.000 1.160 131 V CB -0.802 31.006 31.823 -0.025 0.000 0.758 131 V HN 0.369 nan 8.190 nan 0.000 0.516 132 K N -0.591 119.696 120.400 -0.189 0.000 2.372 132 K HA 0.238 4.563 4.320 0.009 0.000 0.200 132 K C 0.730 177.212 176.600 -0.195 0.000 1.022 132 K CA -0.118 56.079 56.287 -0.151 0.000 1.125 132 K CB 0.453 32.898 32.500 -0.090 0.000 0.855 132 K HN 0.306 nan 8.250 nan 0.000 0.524 133 L N -0.114 120.914 121.223 -0.323 0.000 2.667 133 L HA 0.227 4.573 4.340 0.009 0.000 0.232 133 L C 1.203 177.880 176.870 -0.321 0.000 1.138 133 L CA 0.408 55.052 54.840 -0.326 0.000 0.921 133 L CB 0.117 41.922 42.059 -0.424 0.000 1.180 133 L HN 0.347 nan 8.230 nan 0.000 0.487 134 G N 0.247 108.870 108.800 -0.296 0.000 2.186 134 G HA2 -0.330 3.635 3.960 0.009 0.000 0.266 134 G HA3 -0.330 3.635 3.960 0.009 0.000 0.266 134 G C 0.601 175.347 174.900 -0.256 0.000 0.982 134 G CA 0.402 45.363 45.100 -0.231 0.000 0.670 134 G HN 0.370 nan 8.290 nan 0.000 0.533 135 I N 2.225 122.561 120.570 -0.388 0.000 2.329 135 I HA 0.193 4.369 4.170 0.009 0.000 0.295 135 I C 1.384 177.377 176.117 -0.207 0.000 1.109 135 I CA -0.594 60.517 61.300 -0.314 0.000 1.297 135 I CB 0.178 37.928 38.000 -0.416 0.000 1.433 135 I HN 0.339 nan 8.210 nan 0.000 0.509 136 R N 5.452 125.865 120.500 -0.145 0.000 2.641 136 R HA 0.763 5.108 4.340 0.009 0.000 0.269 136 R C 0.286 176.503 176.300 -0.138 0.000 1.074 136 R CA -0.247 55.755 56.100 -0.164 0.000 1.133 136 R CB 0.708 30.834 30.300 -0.291 0.000 1.029 136 R HN 0.747 nan 8.270 nan 0.000 0.488 137 G N 0.877 109.564 108.800 -0.188 0.000 2.346 137 G HA2 0.112 4.077 3.960 0.009 0.000 0.294 137 G HA3 0.112 4.077 3.960 0.009 0.000 0.294 137 G C -1.319 173.480 174.900 -0.168 0.000 1.294 137 G CA -0.877 44.027 45.100 -0.327 0.000 0.962 137 G HN 0.539 nan 8.290 nan 0.000 0.508 138 I N 1.437 121.763 120.570 -0.406 0.000 2.382 138 I HA 0.522 4.697 4.170 0.009 0.000 0.285 138 I C -0.684 175.138 176.117 -0.491 0.000 1.007 138 I CA -0.599 60.525 61.300 -0.293 0.000 1.142 138 I CB 1.062 38.911 38.000 -0.252 0.000 1.289 138 I HN 0.458 nan 8.210 nan 0.000 0.453 139 Y N 5.730 125.964 120.300 -0.109 0.000 2.686 139 Y HA 0.675 5.231 4.550 0.009 0.000 0.330 139 Y C -0.117 175.645 175.900 -0.230 0.000 1.082 139 Y CA -1.206 56.787 58.100 -0.178 0.000 1.158 139 Y CB 1.455 39.760 38.460 -0.259 0.000 1.333 139 Y HN 0.227 nan 8.280 nan 0.000 0.519 140 I N 1.216 121.734 120.570 -0.087 0.000 2.499 140 I HA 0.636 4.811 4.170 0.009 0.000 0.288 140 I C -0.911 175.097 176.117 -0.182 0.000 1.048 140 I CA -0.954 60.224 61.300 -0.203 0.000 1.062 140 I CB 1.757 39.532 38.000 -0.374 0.000 1.238 140 I HN 0.703 nan 8.210 nan 0.000 0.426 141 A N 6.429 129.156 122.820 -0.154 0.000 2.324 141 A HA 0.890 5.215 4.320 0.009 0.000 0.330 141 A C -1.255 176.343 177.584 0.023 0.000 1.165 141 A CA -0.331 51.617 52.037 -0.147 0.000 0.813 141 A CB 0.995 19.872 19.000 -0.205 0.000 1.197 141 A HN 0.596 nan 8.150 nan 0.000 0.484 142 F N 1.678 121.528 119.950 -0.167 0.000 2.660 142 F HA 0.268 4.800 4.527 0.009 0.000 0.320 142 F C 0.328 176.116 175.800 -0.021 0.000 1.099 142 F CA -0.166 57.796 58.000 -0.063 0.000 1.061 142 F CB 1.117 40.144 39.000 0.046 0.000 1.300 142 F HN 0.872 nan 8.300 nan 0.000 0.479 143 N N 3.652 122.270 118.700 -0.137 0.000 2.716 143 N HA -0.213 4.533 4.740 0.009 0.000 0.250 143 N C 0.780 176.348 175.510 0.096 0.000 1.033 143 N CA 1.133 54.243 53.050 0.100 0.000 0.727 143 N CB -0.696 37.988 38.487 0.329 0.000 0.950 143 N HN 1.682 nan 8.380 nan 0.000 0.541 144 G N -0.582 108.059 108.800 -0.264 0.000 2.148 144 G HA2 -0.308 3.657 3.960 0.009 0.000 0.254 144 G HA3 -0.308 3.657 3.960 0.009 0.000 0.254 144 G C -0.195 174.682 174.900 -0.039 0.000 0.981 144 G CA 1.009 46.033 45.100 -0.125 0.000 0.670 144 G HN 0.589 nan 8.290 nan 0.000 0.528 145 K N -0.758 119.618 120.400 -0.041 0.000 2.385 145 K HA 0.720 5.045 4.320 0.009 0.000 0.248 145 K C -0.774 175.764 176.600 -0.102 0.000 0.955 145 K CA -0.978 55.298 56.287 -0.018 0.000 0.816 145 K CB 3.150 35.689 32.500 0.064 0.000 1.250 145 K HN 0.064 nan 8.250 nan 0.000 0.434 146 V N 3.235 123.052 119.914 -0.162 0.000 2.443 146 V HA 0.420 4.546 4.120 0.009 0.000 0.293 146 V C -0.697 175.304 176.094 -0.155 0.000 1.021 146 V CA -0.694 61.398 62.300 -0.347 0.000 0.848 146 V CB 1.187 32.503 31.823 -0.845 0.000 0.998 146 V HN 0.712 nan 8.190 nan 0.000 0.424 147 M N 4.508 124.077 119.600 -0.052 0.000 2.528 147 M HA 0.567 5.053 4.480 0.009 0.000 0.321 147 M C -0.721 175.656 176.300 0.129 0.000 1.153 147 M CA -0.982 54.369 55.300 0.084 0.000 0.951 147 M CB 2.170 34.805 32.600 0.059 0.000 1.705 147 M HN 0.447 nan 8.290 nan 0.000 0.451 148 L N 2.130 123.437 121.223 0.139 0.000 2.513 148 L HA 0.203 4.549 4.340 0.009 0.000 0.272 148 L C 1.224 177.972 176.870 -0.203 0.000 1.187 148 L CA 0.950 55.730 54.840 -0.100 0.000 0.895 148 L CB 0.583 42.553 42.059 -0.149 0.000 1.147 148 L HN 0.890 nan 8.230 nan 0.000 0.483 149 G N 3.790 112.413 108.800 -0.295 0.000 2.469 149 G HA2 -0.249 3.717 3.960 0.009 0.000 0.219 149 G HA3 -0.249 3.717 3.960 0.009 0.000 0.219 149 G C 1.219 175.929 174.900 -0.317 0.000 1.150 149 G CA 0.916 45.841 45.100 -0.293 0.000 0.763 149 G HN 0.560 nan 8.290 nan 0.000 0.561 150 V N 0.141 119.824 119.914 -0.385 0.000 3.444 150 V HA 0.122 4.248 4.120 0.009 0.000 0.271 150 V C 2.093 177.996 176.094 -0.319 0.000 1.188 150 V CA 1.033 63.084 62.300 -0.415 0.000 1.168 150 V CB -0.390 31.087 31.823 -0.576 0.000 0.810 150 V HN 0.245 nan 8.190 nan 0.000 0.500 151 R N -0.250 120.083 120.500 -0.279 0.000 2.446 151 R HA 0.432 4.778 4.340 0.009 0.000 0.254 151 R C 0.662 176.908 176.300 -0.090 0.000 0.918 151 R CA 0.637 56.616 56.100 -0.201 0.000 1.069 151 R CB 0.447 30.581 30.300 -0.277 0.000 1.194 151 R HN 0.445 nan 8.270 nan 0.000 0.534 152 A N 0.841 123.602 122.820 -0.099 0.000 2.340 152 A HA 0.542 4.868 4.320 0.009 0.000 0.268 152 A C -0.177 177.408 177.584 0.002 0.000 1.100 152 A CA 0.055 52.081 52.037 -0.018 0.000 0.803 152 A CB 0.936 19.896 19.000 -0.065 0.000 1.043 152 A HN 0.059 nan 8.150 nan 0.000 0.488 153 S N -0.149 115.598 115.700 0.079 0.000 2.541 153 S HA 0.429 4.905 4.470 0.009 0.000 0.271 153 S C -0.819 173.732 174.600 -0.082 0.000 1.133 153 S CA -0.690 57.503 58.200 -0.012 0.000 0.876 153 S CB 1.244 64.388 63.200 -0.094 0.000 1.105 153 S HN 0.703 nan 8.310 nan 0.000 0.470 154 K N 4.148 124.385 120.400 -0.272 0.000 2.250 154 K HA 0.337 4.662 4.320 0.009 0.000 0.280 154 K C 1.056 177.432 176.600 -0.373 0.000 1.098 154 K CA -0.271 55.624 56.287 -0.655 0.000 0.916 154 K CB -0.105 31.970 32.500 -0.709 0.000 1.209 154 K HN 0.709 nan 8.250 nan 0.000 0.461 155 I N 0.328 120.709 120.570 -0.315 0.000 3.645 155 I HA 0.210 4.385 4.170 0.009 0.000 0.300 155 I C 0.434 176.454 176.117 -0.162 0.000 1.260 155 I CA -0.284 60.899 61.300 -0.194 0.000 1.365 155 I CB 0.269 38.194 38.000 -0.126 0.000 1.077 155 I HN 0.277 nan 8.210 nan 0.000 0.439 156 R N 1.243 121.621 120.500 -0.203 0.000 2.599 156 R HA 0.355 4.700 4.340 0.009 0.000 0.295 156 R C 0.763 176.962 176.300 -0.169 0.000 0.963 156 R CA 0.219 56.236 56.100 -0.139 0.000 0.883 156 R CB 1.809 32.059 30.300 -0.082 0.000 1.171 156 R HN 0.284 nan 8.270 nan 0.000 0.450 157 S N 2.699 118.332 115.700 -0.112 0.000 2.535 157 S HA 0.099 4.574 4.470 0.009 0.000 0.214 157 S C 1.156 175.711 174.600 -0.075 0.000 0.980 157 S CA -0.049 58.092 58.200 -0.098 0.000 0.907 157 S CB 0.457 63.616 63.200 -0.068 0.000 0.790 157 S HN 0.648 nan 8.310 nan 0.000 0.510 158 M N 0.453 120.008 119.600 -0.074 0.000 2.274 158 M HA 0.328 4.814 4.480 0.009 0.000 0.214 158 M C 1.319 177.542 176.300 -0.128 0.000 1.526 158 M CA 0.374 55.624 55.300 -0.083 0.000 1.043 158 M CB 0.029 32.592 32.600 -0.062 0.000 1.505 158 M HN 0.358 nan 8.290 nan 0.000 0.561 159 G N -0.500 108.255 108.800 -0.076 0.000 2.699 159 G HA2 0.139 4.105 3.960 0.009 0.000 0.246 159 G HA3 0.139 4.105 3.960 0.009 0.000 0.246 159 G C -0.022 174.856 174.900 -0.037 0.000 1.219 159 G CA -0.312 44.757 45.100 -0.052 0.000 0.866 159 G HN 0.210 nan 8.290 nan 0.000 0.572 160 F N -1.000 119.040 119.950 0.151 0.000 2.293 160 F HA 0.028 4.561 4.527 0.009 0.000 0.300 160 F C 1.753 177.750 175.800 0.328 0.000 1.086 160 F CA 0.946 59.081 58.000 0.224 0.000 1.375 160 F CB 0.202 39.293 39.000 0.152 0.000 1.045 160 F HN 0.281 nan 8.300 nan 0.000 0.516 161 D N 0.228 120.860 120.400 0.388 0.000 2.994 161 D HA 0.257 4.902 4.640 0.009 0.000 0.240 161 D C 1.293 177.707 176.300 0.189 0.000 1.195 161 D CA 0.182 54.373 54.000 0.318 0.000 0.957 161 D CB 0.138 41.071 40.800 0.222 0.000 1.105 161 D HN 0.163 nan 8.370 nan 0.000 0.477 162 A N 1.160 124.080 122.820 0.166 0.000 1.929 162 A HA 0.038 4.363 4.320 0.009 0.000 0.216 162 A C 0.621 177.915 177.584 -0.484 0.000 1.176 162 A CA 0.610 52.519 52.037 -0.215 0.000 0.628 162 A CB -0.133 18.639 19.000 -0.381 0.000 0.816 162 A HN 0.348 nan 8.150 nan 0.000 0.444 163 F N -0.842 118.990 119.950 -0.196 0.000 2.432 163 F HA 0.609 5.142 4.527 0.009 0.000 0.329 163 F C 0.320 176.101 175.800 -0.032 0.000 1.076 163 F CA -0.624 57.269 58.000 -0.177 0.000 1.018 163 F CB 1.378 40.201 39.000 -0.295 0.000 1.201 163 F HN 0.209 nan 8.300 nan 0.000 0.489 164 E N 0.317 120.613 120.200 0.161 0.000 2.343 164 E HA 0.298 4.654 4.350 0.009 0.000 0.278 164 E C -1.551 175.135 176.600 0.143 0.000 0.910 164 E CA -0.669 55.820 56.400 0.148 0.000 0.757 164 E CB 1.907 31.689 29.700 0.137 0.000 1.218 164 E HN 0.456 nan 8.360 nan 0.000 0.435 165 S N 4.344 120.138 115.700 0.157 0.000 2.448 165 S HA 0.279 4.754 4.470 0.009 0.000 0.279 165 S C -0.118 174.597 174.600 0.191 0.000 1.195 165 S CA -0.650 57.651 58.200 0.168 0.000 1.051 165 S CB -0.080 63.252 63.200 0.220 0.000 0.948 165 S HN 0.339 nan 8.310 nan 0.000 0.493 166 I N 6.009 126.672 120.570 0.155 0.000 2.325 166 I HA 0.276 4.452 4.170 0.009 0.000 0.291 166 I C 0.755 176.987 176.117 0.192 0.000 1.019 166 I CA -0.012 61.396 61.300 0.181 0.000 1.302 166 I CB 0.163 38.203 38.000 0.067 0.000 1.401 166 I HN 0.742 nan 8.210 nan 0.000 0.485 167 N N 4.659 123.495 118.700 0.226 0.000 2.708 167 N HA -0.304 4.442 4.740 0.009 0.000 0.251 167 N C -0.672 174.973 175.510 0.224 0.000 1.123 167 N CA 0.966 54.124 53.050 0.180 0.000 0.739 167 N CB -1.470 37.106 38.487 0.148 0.000 1.113 167 N HN 0.733 nan 8.380 nan 0.000 0.561 168 Y N -0.416 119.917 120.300 0.055 0.000 2.521 168 Y HA 0.407 4.963 4.550 0.009 0.000 0.332 168 Y C -2.567 173.368 175.900 0.059 0.000 1.121 168 Y CA -1.497 56.630 58.100 0.047 0.000 1.037 168 Y CB 1.912 40.410 38.460 0.063 0.000 1.330 168 Y HN -0.172 nan 8.280 nan 0.000 0.452 169 P HA 0.117 nan 4.420 nan 0.000 0.274 169 P C -0.896 176.516 177.300 0.187 0.000 1.237 169 P CA -0.138 62.908 63.100 -0.089 0.000 0.793 169 P CB 0.982 32.494 31.700 -0.313 0.000 0.977 170 N N 0.457 119.271 118.700 0.190 0.000 2.416 170 N HA 0.013 4.759 4.740 0.009 0.000 0.246 170 N C 1.413 177.100 175.510 0.294 0.000 1.260 170 N CA -0.169 53.017 53.050 0.226 0.000 0.897 170 N CB 0.538 39.105 38.487 0.133 0.000 1.110 170 N HN 0.138 nan 8.380 nan 0.000 0.439 171 V N 0.099 120.128 119.914 0.193 0.000 2.599 171 V HA 0.129 4.254 4.120 0.009 0.000 0.245 171 V C 0.827 176.939 176.094 0.030 0.000 1.046 171 V CA 1.254 63.573 62.300 0.032 0.000 1.065 171 V CB -0.398 31.453 31.823 0.046 0.000 0.703 171 V HN 0.802 nan 8.190 nan 0.000 0.464 172 A N -0.470 122.353 122.820 0.004 0.000 2.515 172 A HA 0.782 5.108 4.320 0.009 0.000 0.298 172 A C -0.874 176.717 177.584 0.012 0.000 1.059 172 A CA -0.557 51.494 52.037 0.024 0.000 0.698 172 A CB 1.790 20.820 19.000 0.050 0.000 1.289 172 A HN 0.286 nan 8.150 nan 0.000 0.404 173 E N 0.490 120.712 120.200 0.037 0.000 2.429 173 E HA 0.487 4.843 4.350 0.009 0.000 0.276 173 E C -1.323 175.307 176.600 0.050 0.000 0.953 173 E CA -0.755 55.670 56.400 0.042 0.000 0.787 173 E CB 2.343 32.076 29.700 0.056 0.000 1.307 173 E HN 0.577 nan 8.360 nan 0.000 0.458 174 I N 2.132 122.742 120.570 0.068 0.000 2.304 174 I HA 0.250 4.425 4.170 0.009 0.000 0.291 174 I C -0.459 175.699 176.117 0.069 0.000 1.018 174 I CA -0.216 61.134 61.300 0.083 0.000 1.260 174 I CB 0.534 38.622 38.000 0.146 0.000 1.390 174 I HN 0.175 nan 8.210 nan 0.000 0.475 175 K N 5.888 126.319 120.400 0.052 0.000 2.426 175 K HA 0.282 4.607 4.320 0.009 0.000 0.254 175 K C -0.842 175.777 176.600 0.030 0.000 0.936 175 K CA -0.807 55.503 56.287 0.039 0.000 0.801 175 K CB 1.753 34.273 32.500 0.033 0.000 1.139 175 K HN 0.502 nan 8.250 nan 0.000 0.424 176 D N 2.726 123.140 120.400 0.023 0.000 2.772 176 D HA -0.175 4.471 4.640 0.009 0.000 0.233 176 D C -0.821 175.489 176.300 0.017 0.000 1.143 176 D CA 1.188 55.197 54.000 0.014 0.000 0.700 176 D CB -0.851 39.956 40.800 0.011 0.000 1.076 176 D HN 0.874 nan 8.370 nan 0.000 0.430 177 D N -1.104 119.312 120.400 0.025 0.000 2.746 177 D HA -0.184 4.461 4.640 0.009 0.000 0.236 177 D C -0.040 176.285 176.300 0.042 0.000 1.129 177 D CA 1.030 55.050 54.000 0.033 0.000 0.691 177 D CB -0.343 40.463 40.800 0.010 0.000 1.077 177 D HN 0.367 nan 8.370 nan 0.000 0.432 178 K N 0.233 120.662 120.400 0.048 0.000 2.550 178 K HA 0.338 4.663 4.320 0.009 0.000 0.252 178 K C -0.129 176.498 176.600 0.046 0.000 0.943 178 K CA -0.654 55.658 56.287 0.041 0.000 0.806 178 K CB 2.012 34.527 32.500 0.025 0.000 1.289 178 K HN 0.044 nan 8.250 nan 0.000 0.435 179 L N 2.986 124.236 121.223 0.045 0.000 2.534 179 L HA 0.111 4.456 4.340 0.009 0.000 0.271 179 L C 0.254 177.148 176.870 0.041 0.000 1.178 179 L CA 0.267 55.136 54.840 0.048 0.000 0.907 179 L CB 0.172 42.266 42.059 0.057 0.000 1.164 179 L HN 0.368 nan 8.230 nan 0.000 0.482 180 R N 4.623 125.150 120.500 0.044 0.000 2.514 180 R HA 0.457 4.803 4.340 0.009 0.000 0.301 180 R C -0.784 175.545 176.300 0.048 0.000 0.962 180 R CA -0.584 55.538 56.100 0.037 0.000 0.882 180 R CB 0.993 31.314 30.300 0.035 0.000 1.143 180 R HN 0.388 nan 8.270 nan 0.000 0.452 181 I N 7.088 127.680 120.570 0.037 0.000 2.371 181 I HA 0.076 4.252 4.170 0.009 0.000 0.290 181 I C 0.918 177.067 176.117 0.054 0.000 1.028 181 I CA 0.046 61.371 61.300 0.042 0.000 1.345 181 I CB 1.055 39.059 38.000 0.007 0.000 1.407 181 I HN 0.791 nan 8.210 nan 0.000 0.501 182 L N 6.047 127.321 121.223 0.084 0.000 2.408 182 L HA 0.115 4.461 4.340 0.009 0.000 0.215 182 L C 0.425 177.419 176.870 0.207 0.000 1.081 182 L CA 0.448 55.366 54.840 0.131 0.000 0.840 182 L CB -0.051 42.106 42.059 0.164 0.000 1.002 182 L HN 0.708 nan 8.230 nan 0.000 0.468 183 H N -1.194 117.899 119.070 0.039 0.000 3.057 183 H HA 0.233 4.795 4.556 0.009 0.000 0.308 183 H C -1.833 173.540 175.328 0.076 0.000 1.276 183 H CA -0.937 55.133 56.048 0.036 0.000 1.325 183 H CB 1.251 31.016 29.762 0.005 0.000 1.963 183 H HN -0.040 nan 8.280 nan 0.000 0.524 184 I N 4.234 124.781 120.570 -0.038 0.000 2.312 184 I HA 0.328 4.503 4.170 0.009 0.000 0.290 184 I C -2.239 173.870 176.117 -0.013 0.000 1.008 184 I CA -2.085 59.176 61.300 -0.064 0.000 1.226 184 I CB 1.658 39.646 38.000 -0.020 0.000 1.371 184 I HN 0.348 nan 8.210 nan 0.000 0.468 185 P HA 0.109 nan 4.420 nan 0.000 0.267 185 P C -0.878 176.243 177.300 -0.299 0.000 1.205 185 P CA 0.123 63.117 63.100 -0.176 0.000 0.765 185 P CB 0.924 32.483 31.700 -0.235 0.000 0.828 186 D N 2.006 122.194 120.400 -0.354 0.000 2.454 186 D HA -0.082 4.563 4.640 0.009 0.000 0.214 186 D C 1.294 177.476 176.300 -0.197 0.000 1.088 186 D CA 0.031 53.929 54.000 -0.170 0.000 0.855 186 D CB -1.063 39.726 40.800 -0.018 0.000 1.025 186 D HN 0.317 nan 8.370 nan 0.000 0.502 187 F N 0.414 120.342 119.950 -0.037 0.000 2.552 187 F HA 0.062 4.594 4.527 0.009 0.000 0.292 187 F C -0.152 175.532 175.800 -0.194 0.000 1.137 187 F CA -0.835 57.086 58.000 -0.131 0.000 1.496 187 F CB -2.080 36.800 39.000 -0.201 0.000 1.117 187 F HN -0.205 nan 8.300 nan 0.000 0.617 188 Y N 0.642 120.968 120.300 0.044 0.000 2.301 188 Y HA 0.582 5.138 4.550 0.009 0.000 0.325 188 Y C 1.233 177.191 175.900 0.096 0.000 1.203 188 Y CA -0.510 57.644 58.100 0.090 0.000 1.255 188 Y CB 0.879 39.329 38.460 -0.016 0.000 1.232 188 Y HN 0.074 nan 8.280 nan 0.000 0.501 189 G N 0.645 109.627 108.800 0.304 0.000 2.606 189 G HA2 0.186 4.151 3.960 0.009 0.000 0.262 189 G HA3 0.186 4.151 3.960 0.009 0.000 0.262 189 G C -0.352 174.681 174.900 0.220 0.000 1.394 189 G CA -0.429 44.811 45.100 0.233 0.000 1.044 189 G HN 0.573 nan 8.290 nan 0.000 0.553 190 D N -0.671 119.852 120.400 0.204 0.000 2.566 190 D HA 0.068 4.714 4.640 0.009 0.000 0.253 190 D C 1.047 177.502 176.300 0.259 0.000 0.992 190 D CA 0.429 54.546 54.000 0.196 0.000 0.940 190 D CB -0.180 40.713 40.800 0.154 0.000 1.095 190 D HN 0.679 nan 8.370 nan 0.000 0.480 191 E N 0.907 121.271 120.200 0.274 0.000 2.415 191 E HA 0.038 4.393 4.350 0.009 0.000 0.263 191 E C -0.632 176.240 176.600 0.454 0.000 0.995 191 E CA -0.283 56.320 56.400 0.337 0.000 0.915 191 E CB 0.355 30.219 29.700 0.272 0.000 0.951 191 E HN -0.007 nan 8.360 nan 0.000 0.449 192 F N 5.382 125.533 119.950 0.335 0.000 2.420 192 F HA 0.548 5.080 4.527 0.008 0.000 0.342 192 F C -1.274 174.735 175.800 0.348 0.000 1.113 192 F CA -1.339 56.802 58.000 0.234 0.000 1.059 192 F CB 0.626 39.701 39.000 0.126 0.000 1.128 192 F HN 0.529 nan 8.300 nan 0.000 0.475 193 F N 2.419 121.856 119.950 -0.855 0.000 2.668 193 F HA 0.693 5.225 4.527 0.008 0.000 0.309 193 F C -1.363 174.040 175.800 -0.662 0.000 1.117 193 F CA -1.141 56.430 58.000 -0.715 0.000 0.951 193 F CB 0.869 39.734 39.000 -0.224 0.000 1.323 193 F HN 0.485 nan 8.300 nan 0.000 0.451 194 S N 0.414 115.962 115.700 -0.254 0.000 2.501 194 S HA 0.536 5.011 4.470 0.009 0.000 0.301 194 S C -1.137 173.562 174.600 0.166 0.000 1.096 194 S CA -0.485 57.655 58.200 -0.099 0.000 1.063 194 S CB 1.687 64.871 63.200 -0.026 0.000 1.042 194 S HN 0.773 nan 8.310 nan 0.000 0.494 195 D N 2.377 122.912 120.400 0.225 0.000 2.886 195 D HA 0.283 4.929 4.640 0.009 0.000 0.355 195 D C -0.442 176.102 176.300 0.407 0.000 1.274 195 D CA -0.476 53.750 54.000 0.377 0.000 0.836 195 D CB -0.084 41.072 40.800 0.594 0.000 1.109 195 D HN 0.669 nan 8.370 nan 0.000 0.488 196 I N 2.636 123.378 120.570 0.287 0.000 2.455 196 I HA -0.008 4.168 4.170 0.009 0.000 0.303 196 I C -0.086 176.233 176.117 0.336 0.000 1.180 196 I CA 0.160 61.645 61.300 0.309 0.000 1.469 196 I CB -0.545 37.595 38.000 0.233 0.000 1.480 196 I HN 0.010 nan 8.210 nan 0.000 0.669 197 K N 5.994 126.655 120.400 0.435 0.000 2.562 197 K HA 0.732 5.058 4.320 0.009 0.000 0.267 197 K C -1.121 175.741 176.600 0.436 0.000 0.938 197 K CA -0.991 55.486 56.287 0.318 0.000 0.840 197 K CB 1.429 34.015 32.500 0.143 0.000 1.390 197 K HN 0.331 nan 8.250 nan 0.000 0.428 198 Y N -2.042 118.340 120.300 0.138 0.000 2.702 198 Y HA 0.710 5.264 4.550 0.008 0.000 0.336 198 Y C -1.625 174.322 175.900 0.077 0.000 1.203 198 Y CA -1.045 57.136 58.100 0.135 0.000 1.072 198 Y CB 1.453 40.066 38.460 0.256 0.000 1.327 198 Y HN 0.591 nan 8.280 nan 0.000 0.456 199 E N 3.424 123.682 120.200 0.098 0.000 2.185 199 E HA 0.399 4.754 4.350 0.009 0.000 0.261 199 E C -2.396 174.323 176.600 0.197 0.000 0.879 199 E CA -2.838 53.567 56.400 0.009 0.000 0.756 199 E CB 2.143 31.828 29.700 -0.025 0.000 1.152 199 E HN 0.562 nan 8.360 nan 0.000 0.416 200 P HA 0.001 nan 4.420 nan 0.000 0.227 200 P C 0.212 177.589 177.300 0.128 0.000 1.161 200 P CA 0.277 63.531 63.100 0.255 0.000 0.788 200 P CB 0.514 32.371 31.700 0.261 0.000 0.822 201 K N 1.714 122.138 120.400 0.039 0.000 2.111 201 K HA 0.269 4.595 4.320 0.009 0.000 0.249 201 K C -0.200 176.462 176.600 0.103 0.000 1.157 201 K CA -0.304 55.963 56.287 -0.033 0.000 1.048 201 K CB -0.341 32.019 32.500 -0.234 0.000 1.498 201 K HN -0.041 nan 8.250 nan 0.000 0.344 202 V N 1.678 121.737 119.914 0.242 0.000 2.962 202 V HA 0.705 4.830 4.120 0.009 0.000 0.313 202 V C -0.937 175.343 176.094 0.311 0.000 1.099 202 V CA -1.245 61.228 62.300 0.288 0.000 0.971 202 V CB 1.658 33.578 31.823 0.161 0.000 1.028 202 V HN 0.492 nan 8.190 nan 0.000 0.430 203 L N 2.043 123.342 121.223 0.127 0.000 2.370 203 L HA 1.005 5.350 4.340 0.009 0.000 0.266 203 L C -1.282 175.555 176.870 -0.056 0.000 1.002 203 L CA -0.814 53.991 54.840 -0.059 0.000 0.818 203 L CB 2.339 44.101 42.059 -0.494 0.000 1.325 203 L HN 0.524 nan 8.230 nan 0.000 0.418 204 V N 4.527 124.420 119.914 -0.035 0.000 2.384 204 V HA 0.540 4.666 4.120 0.009 0.000 0.287 204 V C 0.091 176.156 176.094 -0.049 0.000 1.020 204 V CA -0.367 61.919 62.300 -0.023 0.000 0.850 204 V CB 1.348 33.185 31.823 0.023 0.000 0.987 204 V HN 0.751 nan 8.190 nan 0.000 0.436 205 I N 1.270 121.803 120.570 -0.062 0.000 2.545 205 I HA 0.647 4.822 4.170 0.009 0.000 0.292 205 I C -0.484 175.593 176.117 -0.066 0.000 1.040 205 I CA -0.932 60.328 61.300 -0.067 0.000 1.068 205 I CB 1.937 39.886 38.000 -0.085 0.000 1.251 205 I HN 0.534 nan 8.210 nan 0.000 0.424 206 K N 6.198 126.562 120.400 -0.059 0.000 2.249 206 K HA 0.475 4.800 4.320 0.009 0.000 0.280 206 K C -0.901 175.636 176.600 -0.104 0.000 1.033 206 K CA -0.587 55.656 56.287 -0.072 0.000 0.946 206 K CB 1.110 33.584 32.500 -0.042 0.000 1.005 206 K HN 0.712 nan 8.250 nan 0.000 0.469 207 L N 6.571 127.681 121.223 -0.189 0.000 2.349 207 L HA 0.342 4.687 4.340 0.009 0.000 0.275 207 L C 0.313 177.064 176.870 -0.198 0.000 1.115 207 L CA -0.480 54.195 54.840 -0.275 0.000 0.820 207 L CB 0.377 42.109 42.059 -0.545 0.000 1.135 207 L HN 0.624 nan 8.230 nan 0.000 0.445 208 I N 0.915 121.463 120.570 -0.036 0.000 2.865 208 I HA 0.581 4.757 4.170 0.009 0.000 0.302 208 I C -2.578 173.652 176.117 0.189 0.000 1.140 208 I CA -2.598 58.785 61.300 0.138 0.000 1.021 208 I CB 2.157 40.198 38.000 0.069 0.000 1.233 208 I HN 0.282 nan 8.210 nan 0.000 0.427 209 P HA 0.105 nan 4.420 nan 0.000 0.264 209 P C 0.809 178.150 177.300 0.068 0.000 1.183 209 P CA 1.145 64.323 63.100 0.130 0.000 0.763 209 P CB 0.712 32.434 31.700 0.037 0.000 0.807 210 G N 2.038 110.870 108.800 0.053 0.000 2.205 210 G HA2 -0.257 3.708 3.960 0.009 0.000 0.261 210 G HA3 -0.257 3.708 3.960 0.009 0.000 0.261 210 G C 0.146 175.063 174.900 0.029 0.000 0.980 210 G CA -0.186 44.933 45.100 0.032 0.000 0.632 210 G HN 0.598 nan 8.290 nan 0.000 0.533 211 L N 1.843 123.085 121.223 0.030 0.000 2.578 211 L HA 0.376 4.721 4.340 0.009 0.000 0.279 211 L C 1.049 177.928 176.870 0.015 0.000 1.227 211 L CA 0.992 55.839 54.840 0.012 0.000 0.900 211 L CB 0.885 42.940 42.059 -0.006 0.000 1.144 211 L HN 0.388 nan 8.230 nan 0.000 0.496 212 S N 2.717 118.422 115.700 0.009 0.000 2.646 212 S HA 0.418 4.894 4.470 0.009 0.000 0.276 212 S C 1.011 175.614 174.600 0.004 0.000 1.222 212 S CA -0.060 58.148 58.200 0.013 0.000 1.014 212 S CB 1.691 64.897 63.200 0.010 0.000 0.991 212 S HN 0.804 nan 8.310 nan 0.000 0.533 213 G N 1.364 110.170 108.800 0.010 0.000 2.813 213 G HA2 -0.043 3.923 3.960 0.009 0.000 0.209 213 G HA3 -0.043 3.923 3.960 0.009 0.000 0.209 213 G C 0.961 175.853 174.900 -0.013 0.000 1.150 213 G CA 0.665 45.763 45.100 -0.004 0.000 0.785 213 G HN 0.874 nan 8.290 nan 0.000 0.535 214 D N 1.525 121.920 120.400 -0.007 0.000 2.149 214 D HA -0.220 4.425 4.640 0.009 0.000 0.194 214 D C 2.064 178.352 176.300 -0.020 0.000 1.001 214 D CA 0.734 54.728 54.000 -0.010 0.000 0.849 214 D CB -0.504 40.293 40.800 -0.005 0.000 0.939 214 D HN 0.293 nan 8.370 nan 0.000 0.449 215 I N 0.121 120.673 120.570 -0.029 0.000 2.614 215 I HA -0.153 4.023 4.170 0.009 0.000 0.258 215 I C 2.024 178.103 176.117 -0.064 0.000 1.189 215 I CA 0.642 61.913 61.300 -0.047 0.000 1.462 215 I CB 0.102 38.068 38.000 -0.057 0.000 1.092 215 I HN -0.076 nan 8.210 nan 0.000 0.442 216 V N 0.732 120.613 119.914 -0.054 0.000 2.535 216 V HA -0.126 4.000 4.120 0.009 0.000 0.246 216 V C 2.572 178.643 176.094 -0.039 0.000 1.045 216 V CA 1.690 63.955 62.300 -0.060 0.000 1.058 216 V CB -0.840 30.950 31.823 -0.055 0.000 0.689 216 V HN 0.446 nan 8.190 nan 0.000 0.461 217 R N 0.384 120.868 120.500 -0.027 0.000 2.092 217 R HA -0.130 4.215 4.340 0.009 0.000 0.231 217 R C 2.056 178.354 176.300 -0.003 0.000 1.119 217 R CA 1.420 57.511 56.100 -0.014 0.000 0.970 217 R CB -0.111 30.182 30.300 -0.012 0.000 0.864 217 R HN 0.379 nan 8.270 nan 0.000 0.440 218 E N 0.456 120.652 120.200 -0.006 0.000 2.285 218 E HA -0.055 4.300 4.350 0.009 0.000 0.194 218 E C 1.772 178.394 176.600 0.037 0.000 0.997 218 E CA 1.013 57.419 56.400 0.011 0.000 0.845 218 E CB 0.038 29.740 29.700 0.003 0.000 0.782 218 E HN 0.499 nan 8.360 nan 0.000 0.491 219 A N 1.014 123.837 122.820 0.005 0.000 1.930 219 A HA -0.125 4.201 4.320 0.009 0.000 0.217 219 A C 2.208 179.898 177.584 0.178 0.000 1.175 219 A CA 0.919 52.980 52.037 0.040 0.000 0.627 219 A CB -0.433 18.462 19.000 -0.175 0.000 0.815 219 A HN 0.241 nan 8.150 nan 0.000 0.443 220 L N -0.083 121.189 121.223 0.082 0.000 2.027 220 L HA -0.081 4.265 4.340 0.009 0.000 0.206 220 L C 2.452 179.360 176.870 0.063 0.000 1.074 220 L CA 2.377 57.259 54.840 0.070 0.000 0.745 220 L CB -0.537 41.538 42.059 0.027 0.000 0.898 220 L HN 0.459 nan 8.230 nan 0.000 0.433 221 R N -1.035 119.495 120.500 0.051 0.000 2.120 221 R HA -0.140 4.205 4.340 0.009 0.000 0.234 221 R C 1.981 178.309 176.300 0.046 0.000 1.123 221 R CA 1.317 57.438 56.100 0.037 0.000 0.975 221 R CB -0.245 30.071 30.300 0.027 0.000 0.866 221 R HN 0.349 nan 8.270 nan 0.000 0.446 222 L N -0.184 121.094 121.223 0.092 0.000 2.551 222 L HA 0.141 4.487 4.340 0.009 0.000 0.228 222 L C 1.312 178.190 176.870 0.014 0.000 1.153 222 L CA 1.781 56.677 54.840 0.092 0.000 0.851 222 L CB 0.253 42.440 42.059 0.212 0.000 0.959 222 L HN 0.576 nan 8.230 nan 0.000 0.451 223 G N -3.122 105.690 108.800 0.020 0.000 2.179 223 G HA2 -0.299 3.667 3.960 0.009 0.000 0.220 223 G HA3 -0.299 3.667 3.960 0.009 0.000 0.220 223 G C 0.115 174.944 174.900 -0.117 0.000 0.990 223 G CA -0.342 44.719 45.100 -0.066 0.000 0.646 223 G HN 0.184 nan 8.290 nan 0.000 0.517 224 Y N 1.133 121.425 120.300 -0.014 0.000 2.511 224 Y HA 0.356 4.912 4.550 0.010 0.000 0.332 224 Y C 1.827 177.717 175.900 -0.016 0.000 1.177 224 Y CA 0.884 58.977 58.100 -0.011 0.000 1.422 224 Y CB 0.760 39.215 38.460 -0.009 0.000 1.271 224 Y HN 0.084 nan 8.280 nan 0.000 0.550 225 K N 1.959 122.410 120.400 0.085 0.000 2.358 225 K HA 0.309 4.634 4.320 0.009 0.000 0.197 225 K C 0.371 176.999 176.600 0.046 0.000 1.025 225 K CA 0.293 56.603 56.287 0.038 0.000 1.104 225 K CB 0.642 33.136 32.500 -0.010 0.000 0.855 225 K HN 0.796 nan 8.250 nan 0.000 0.531 226 G N 1.084 109.940 108.800 0.093 0.000 2.733 226 G HA2 0.501 4.467 3.960 0.009 0.000 0.297 226 G HA3 0.501 4.467 3.960 0.009 0.000 0.297 226 G C -1.516 173.425 174.900 0.069 0.000 1.452 226 G CA -0.672 44.464 45.100 0.059 0.000 0.940 226 G HN -0.011 nan 8.290 nan 0.000 0.547 227 I N 1.539 122.122 120.570 0.022 0.000 2.498 227 I HA 0.470 4.646 4.170 0.009 0.000 0.290 227 I C -0.612 175.498 176.117 -0.013 0.000 1.032 227 I CA -0.845 60.449 61.300 -0.010 0.000 1.073 227 I CB 2.381 40.358 38.000 -0.040 0.000 1.251 227 I HN 0.230 nan 8.210 nan 0.000 0.426 228 I N 6.569 127.131 120.570 -0.014 0.000 2.382 228 I HA 0.276 4.451 4.170 0.009 0.000 0.286 228 I C -0.994 175.104 176.117 -0.032 0.000 1.002 228 I CA -0.781 60.513 61.300 -0.011 0.000 1.135 228 I CB 1.665 39.673 38.000 0.013 0.000 1.288 228 I HN 0.227 nan 8.210 nan 0.000 0.448 229 L N 6.768 127.966 121.223 -0.041 0.000 2.257 229 L HA 0.284 4.629 4.340 0.009 0.000 0.290 229 L C 0.437 177.266 176.870 -0.069 0.000 1.044 229 L CA -0.100 54.701 54.840 -0.064 0.000 0.810 229 L CB 0.778 42.794 42.059 -0.071 0.000 1.193 229 L HN 0.512 nan 8.230 nan 0.000 0.425 230 E N 2.329 122.483 120.200 -0.077 0.000 1.932 230 E HA 0.314 4.669 4.350 0.009 0.000 0.275 230 E C 0.340 176.860 176.600 -0.133 0.000 1.159 230 E CA -0.310 56.045 56.400 -0.075 0.000 0.905 230 E CB 0.567 30.234 29.700 -0.054 0.000 1.059 230 E HN 0.803 nan 8.360 nan 0.000 0.400 231 G N 1.895 110.616 108.800 -0.131 0.000 2.616 231 G HA2 -0.035 3.930 3.960 0.009 0.000 0.268 231 G HA3 -0.035 3.930 3.960 0.009 0.000 0.268 231 G C 0.314 175.130 174.900 -0.140 0.000 1.213 231 G CA -0.216 44.757 45.100 -0.211 0.000 0.926 231 G HN 0.620 nan 8.290 nan 0.000 0.523 232 Y N 0.199 120.481 120.300 -0.029 0.000 2.089 232 Y HA 0.051 4.607 4.550 0.009 0.000 0.282 232 Y C 2.272 178.151 175.900 -0.036 0.000 1.139 232 Y CA 1.256 59.332 58.100 -0.041 0.000 1.123 232 Y CB 0.041 38.464 38.460 -0.063 0.000 0.980 232 Y HN 0.649 nan 8.280 nan 0.000 0.493 233 G N -1.964 106.919 108.800 0.138 0.000 3.551 233 G HA2 0.028 3.994 3.960 0.009 0.000 0.174 233 G HA3 0.028 3.994 3.960 0.009 0.000 0.174 233 G C 0.538 175.476 174.900 0.063 0.000 1.280 233 G CA 0.217 45.361 45.100 0.074 0.000 1.236 233 G HN 0.004 nan 8.290 nan 0.000 0.731 234 V N 0.961 120.914 119.914 0.066 0.000 2.317 234 V HA 0.300 4.426 4.120 0.009 0.000 0.251 234 V C 1.109 177.265 176.094 0.103 0.000 1.065 234 V CA 3.095 65.463 62.300 0.113 0.000 1.049 234 V CB -0.444 31.511 31.823 0.220 0.000 0.651 234 V HN 2.226 nan 8.190 nan 0.000 0.450 235 G N -2.751 106.096 108.800 0.077 0.000 2.397 235 G HA2 0.544 4.509 3.960 0.009 0.000 0.453 235 G HA3 0.544 4.509 3.960 0.009 0.000 0.453 235 G C -0.439 174.510 174.900 0.081 0.000 1.579 235 G CA -0.346 44.798 45.100 0.074 0.000 0.906 235 G HN 1.558 nan 8.290 nan 0.000 0.675 236 G N -0.399 108.443 108.800 0.070 0.000 2.368 236 G HA2 0.556 4.522 3.960 0.009 0.000 0.301 236 G HA3 0.556 4.522 3.960 0.009 0.000 0.301 236 G C -1.194 173.753 174.900 0.079 0.000 1.640 236 G CA -0.588 44.568 45.100 0.093 0.000 0.941 236 G HN 1.120 nan 8.290 nan 0.000 0.695 237 I N 2.195 122.852 120.570 0.145 0.000 2.382 237 I HA 0.285 4.461 4.170 0.009 0.000 0.286 237 I C -2.121 174.096 176.117 0.167 0.000 1.002 237 I CA -2.083 59.311 61.300 0.158 0.000 1.135 237 I CB 2.390 40.539 38.000 0.248 0.000 1.288 237 I HN 0.151 nan 8.210 nan 0.000 0.448 238 P HA -0.074 nan 4.420 nan 0.000 0.264 238 P C -0.579 176.746 177.300 0.041 0.000 1.183 238 P CA 0.446 63.516 63.100 -0.052 0.000 0.763 238 P CB 0.140 31.851 31.700 0.018 0.000 0.807 239 Y N 0.601 120.917 120.300 0.027 0.000 2.610 239 Y HA 0.421 4.976 4.550 0.009 0.000 0.254 239 Y C 0.354 176.248 175.900 -0.011 0.000 1.110 239 Y CA -0.738 57.365 58.100 0.005 0.000 1.238 239 Y CB -0.173 38.138 38.460 -0.249 0.000 1.322 239 Y HN 0.077 nan 8.280 nan 0.000 0.547 240 R N 1.592 122.049 120.500 -0.071 0.000 2.207 240 R HA 0.496 4.842 4.340 0.009 0.000 0.334 240 R C 1.079 177.389 176.300 0.016 0.000 1.013 240 R CA 0.493 56.592 56.100 -0.002 0.000 0.858 240 R CB 0.315 30.544 30.300 -0.118 0.000 1.094 240 R HN 0.662 nan 8.270 nan 0.000 0.457 241 G N 2.363 111.192 108.800 0.048 0.000 2.166 241 G HA2 -0.293 3.673 3.960 0.009 0.000 0.260 241 G HA3 -0.293 3.673 3.960 0.009 0.000 0.260 241 G C 0.007 174.932 174.900 0.043 0.000 0.986 241 G CA 0.867 45.989 45.100 0.037 0.000 0.683 241 G HN 0.746 nan 8.290 nan 0.000 0.527 242 T N -1.166 113.426 114.554 0.064 0.000 2.894 242 T HA 0.513 4.869 4.350 0.009 0.000 0.309 242 T C 0.485 175.245 174.700 0.101 0.000 1.208 242 T CA 0.448 62.589 62.100 0.069 0.000 1.016 242 T CB 1.495 70.400 68.868 0.061 0.000 1.192 242 T HN 0.215 nan 8.240 nan 0.000 0.491 243 D N 2.904 123.355 120.400 0.084 0.000 2.339 243 D HA -0.001 4.645 4.640 0.009 0.000 0.217 243 D C 1.835 178.196 176.300 0.102 0.000 1.050 243 D CA -0.119 53.938 54.000 0.095 0.000 0.856 243 D CB -0.080 40.755 40.800 0.059 0.000 0.922 243 D HN 0.339 nan 8.370 nan 0.000 0.518 244 L N 0.276 121.560 121.223 0.101 0.000 1.997 244 L HA -0.138 4.208 4.340 0.009 0.000 0.216 244 L C 2.088 179.022 176.870 0.107 0.000 1.074 244 L CA 1.660 56.550 54.840 0.083 0.000 0.763 244 L CB -0.992 41.112 42.059 0.074 0.000 0.890 244 L HN 0.088 nan 8.230 nan 0.000 0.434 245 F N 0.276 120.266 119.950 0.065 0.000 2.171 245 F HA -0.190 4.343 4.527 0.009 0.000 0.300 245 F C 2.473 178.303 175.800 0.051 0.000 1.090 245 F CA 1.927 59.977 58.000 0.083 0.000 1.293 245 F CB -0.326 38.779 39.000 0.175 0.000 1.013 245 F HN 0.395 nan 8.300 nan 0.000 0.486 246 E N 0.052 120.349 120.200 0.161 0.000 2.031 246 E HA -0.186 4.169 4.350 0.009 0.000 0.193 246 E C 2.177 178.732 176.600 -0.075 0.000 0.994 246 E CA 1.905 58.335 56.400 0.049 0.000 0.800 246 E CB -0.304 29.463 29.700 0.112 0.000 0.752 246 E HN 0.308 nan 8.360 nan 0.000 0.447 247 V N 0.819 120.709 119.914 -0.041 0.000 2.343 247 V HA -0.234 3.891 4.120 0.009 0.000 0.247 247 V C 2.494 178.527 176.094 -0.103 0.000 1.051 247 V CA 1.477 63.743 62.300 -0.055 0.000 1.036 247 V CB -0.269 31.538 31.823 -0.028 0.000 0.654 247 V HN 0.225 nan 8.190 nan 0.000 0.451 248 V N -0.277 119.549 119.914 -0.147 0.000 2.515 248 V HA -0.218 3.908 4.120 0.009 0.000 0.250 248 V C 2.528 178.483 176.094 -0.233 0.000 1.058 248 V CA 2.097 64.293 62.300 -0.173 0.000 1.064 248 V CB -0.611 31.107 31.823 -0.175 0.000 0.675 248 V HN 0.553 nan 8.190 nan 0.000 0.461 249 S N 0.694 116.178 115.700 -0.359 0.000 2.383 249 S HA -0.190 4.285 4.470 0.009 0.000 0.229 249 S C 2.200 176.699 174.600 -0.169 0.000 1.030 249 S CA 1.801 59.800 58.200 -0.334 0.000 1.002 249 S CB -0.238 62.721 63.200 -0.403 0.000 0.829 249 S HN 0.851 nan 8.310 nan 0.000 0.467 250 S N 0.885 116.508 115.700 -0.127 0.000 2.412 250 S HA 0.124 4.599 4.470 0.009 0.000 0.223 250 S C 1.689 176.250 174.600 -0.064 0.000 1.048 250 S CA 0.193 58.347 58.200 -0.077 0.000 0.954 250 S CB -0.529 62.638 63.200 -0.055 0.000 0.840 250 S HN 0.263 nan 8.310 nan 0.000 0.503 251 I N 3.846 124.375 120.570 -0.067 0.000 2.361 251 I HA -0.113 4.062 4.170 0.009 0.000 0.251 251 I C 2.704 178.791 176.117 -0.051 0.000 1.133 251 I CA 1.283 62.553 61.300 -0.050 0.000 1.413 251 I CB -0.756 37.216 38.000 -0.047 0.000 1.073 251 I HN 0.573 nan 8.210 nan 0.000 0.424 252 S N -0.219 115.440 115.700 -0.069 0.000 2.595 252 S HA -0.105 4.370 4.470 0.009 0.000 0.235 252 S C 1.615 176.186 174.600 -0.048 0.000 0.974 252 S CA 0.697 58.861 58.200 -0.060 0.000 0.942 252 S CB -0.451 62.702 63.200 -0.078 0.000 0.766 252 S HN 0.488 nan 8.310 nan 0.000 0.536 253 K N -0.021 120.352 120.400 -0.046 0.000 2.358 253 K HA 0.310 4.635 4.320 0.009 0.000 0.200 253 K C 1.783 178.365 176.600 -0.030 0.000 1.030 253 K CA -0.131 56.135 56.287 -0.036 0.000 1.097 253 K CB 0.356 32.834 32.500 -0.036 0.000 0.862 253 K HN 0.318 nan 8.250 nan 0.000 0.534 254 R N -0.439 120.044 120.500 -0.029 0.000 2.310 254 R HA 0.266 4.611 4.340 0.009 0.000 0.199 254 R C -0.095 176.192 176.300 -0.021 0.000 0.891 254 R CA 0.081 56.167 56.100 -0.023 0.000 1.060 254 R CB 0.670 30.958 30.300 -0.020 0.000 1.188 254 R HN -0.064 nan 8.270 nan 0.000 0.607 255 I N 1.822 122.380 120.570 -0.021 0.000 2.686 255 I HA 0.297 4.473 4.170 0.009 0.000 0.295 255 I C -2.581 173.523 176.117 -0.021 0.000 1.114 255 I CA -2.874 58.417 61.300 -0.015 0.000 1.038 255 I CB 2.543 40.544 38.000 0.002 0.000 1.238 255 I HN -0.143 nan 8.210 nan 0.000 0.420 256 P HA 0.161 nan 4.420 nan 0.000 0.276 256 P C -0.909 176.380 177.300 -0.019 0.000 1.243 256 P CA -0.100 62.985 63.100 -0.025 0.000 0.768 256 P CB 1.088 32.769 31.700 -0.031 0.000 0.856 257 V N 4.380 124.278 119.914 -0.025 0.000 2.378 257 V HA 0.402 4.527 4.120 0.009 0.000 0.288 257 V C -0.635 175.446 176.094 -0.022 0.000 1.016 257 V CA -0.696 61.588 62.300 -0.026 0.000 0.840 257 V CB 1.567 33.367 31.823 -0.039 0.000 0.994 257 V HN 0.184 nan 8.190 nan 0.000 0.431 258 V N 6.941 126.846 119.914 -0.015 0.000 2.539 258 V HA 0.519 4.644 4.120 0.009 0.000 0.292 258 V C -0.107 175.979 176.094 -0.013 0.000 1.045 258 V CA -0.572 61.722 62.300 -0.010 0.000 0.945 258 V CB 1.512 33.333 31.823 -0.004 0.000 0.993 258 V HN 0.885 nan 8.190 nan 0.000 0.464 259 L N 4.404 125.623 121.223 -0.007 0.000 2.319 259 L HA 0.718 5.063 4.340 0.009 0.000 0.281 259 L C -0.068 176.799 176.870 -0.004 0.000 1.005 259 L CA 0.778 55.611 54.840 -0.011 0.000 0.828 259 L CB 1.551 43.609 42.059 -0.000 0.000 1.227 259 L HN 0.838 nan 8.230 nan 0.000 0.415 260 T N 2.208 116.754 114.554 -0.013 0.000 2.762 260 T HA 0.616 4.971 4.350 0.009 0.000 0.272 260 T C -0.636 174.055 174.700 -0.014 0.000 0.982 260 T CA -0.167 61.929 62.100 -0.007 0.000 1.013 260 T CB 1.647 70.510 68.868 -0.007 0.000 1.309 260 T HN 0.680 nan 8.240 nan 0.000 0.572 261 T N 0.287 114.836 114.554 -0.009 0.000 2.912 261 T HA 0.329 4.685 4.350 0.009 0.000 0.288 261 T C 0.649 175.338 174.700 -0.018 0.000 1.030 261 T CA -0.490 61.605 62.100 -0.008 0.000 1.020 261 T CB 1.643 70.520 68.868 0.015 0.000 1.056 261 T HN 0.626 nan 8.240 nan 0.000 0.480 262 Q N 2.345 122.139 119.800 -0.011 0.000 2.123 262 Q HA 0.119 4.465 4.340 0.009 0.000 0.199 262 Q C 0.830 176.816 176.000 -0.024 0.000 0.966 262 Q CA 0.768 56.563 55.803 -0.014 0.000 0.845 262 Q CB -0.417 28.329 28.738 0.013 0.000 0.907 262 Q HN 0.795 nan 8.270 nan 0.000 0.439 263 A N 1.154 123.969 122.820 -0.008 0.000 2.498 263 A HA 0.148 4.473 4.320 0.009 0.000 0.239 263 A C 1.341 178.869 177.584 -0.092 0.000 1.068 263 A CA -0.069 51.953 52.037 -0.025 0.000 0.766 263 A CB -0.048 18.967 19.000 0.025 0.000 1.003 263 A HN 0.449 nan 8.150 nan 0.000 0.497 264 I N -0.106 120.335 120.570 -0.216 0.000 2.439 264 I HA -0.051 4.125 4.170 0.009 0.000 0.251 264 I C -0.009 175.854 176.117 -0.423 0.000 1.139 264 I CA 0.634 61.685 61.300 -0.414 0.000 1.438 264 I CB -0.546 37.002 38.000 -0.753 0.000 1.085 264 I HN 0.563 nan 8.210 nan 0.000 0.427 265 Y N 1.141 121.448 120.300 0.012 0.000 2.496 265 Y HA 0.338 4.894 4.550 0.009 0.000 0.331 265 Y C 0.687 176.601 175.900 0.023 0.000 1.140 265 Y CA -1.355 56.756 58.100 0.019 0.000 1.166 265 Y CB 0.779 39.251 38.460 0.019 0.000 1.249 265 Y HN 0.004 nan 8.280 nan 0.000 0.479 266 D N -1.012 119.512 120.400 0.208 0.000 2.235 266 D HA -0.192 4.454 4.640 0.009 0.000 0.173 266 D C 0.920 177.273 176.300 0.089 0.000 1.522 266 D CA 1.910 55.985 54.000 0.126 0.000 1.559 266 D CB -1.307 39.562 40.800 0.115 0.000 1.362 266 D HN 1.164 nan 8.370 nan 0.000 0.511 267 G N -0.414 108.430 108.800 0.073 0.000 2.593 267 G HA2 -0.107 3.858 3.960 0.009 0.000 0.237 267 G HA3 -0.107 3.858 3.960 0.009 0.000 0.237 267 G C -0.321 174.611 174.900 0.053 0.000 1.312 267 G CA 0.184 45.315 45.100 0.050 0.000 0.896 267 G HN 0.906 nan 8.290 nan 0.000 0.574 268 V N 0.791 120.734 119.914 0.047 0.000 2.881 268 V HA 0.741 4.866 4.120 0.009 0.000 0.316 268 V C -0.687 175.444 176.094 0.061 0.000 1.070 268 V CA 0.626 62.959 62.300 0.054 0.000 0.976 268 V CB 1.944 33.792 31.823 0.041 0.000 1.038 268 V HN 1.215 nan 8.190 nan 0.000 0.446 269 D N 2.683 123.129 120.400 0.076 0.000 2.474 269 D HA 0.195 4.840 4.640 0.009 0.000 0.234 269 D C -0.091 176.266 176.300 0.095 0.000 1.323 269 D CA -0.405 53.640 54.000 0.076 0.000 0.915 269 D CB 0.749 41.594 40.800 0.076 0.000 1.487 269 D HN 0.180 nan 8.370 nan 0.000 0.524 270 L N 2.134 123.406 121.223 0.082 0.000 2.700 270 L HA 0.118 4.463 4.340 0.009 0.000 0.240 270 L C 1.950 178.874 176.870 0.091 0.000 1.162 270 L CA 0.921 55.818 54.840 0.095 0.000 0.874 270 L CB -0.341 41.766 42.059 0.080 0.000 1.001 270 L HN 0.418 nan 8.230 nan 0.000 0.447 271 Q N -1.367 118.475 119.800 0.070 0.000 2.352 271 Q HA 0.064 4.410 4.340 0.009 0.000 0.212 271 Q C 2.151 178.161 176.000 0.016 0.000 0.888 271 Q CA 0.339 56.169 55.803 0.044 0.000 0.934 271 Q CB 0.261 29.015 28.738 0.026 0.000 1.093 271 Q HN 0.290 nan 8.270 nan 0.000 0.523 272 R N -1.235 119.279 120.500 0.024 0.000 2.075 272 R HA -0.059 4.287 4.340 0.009 0.000 0.230 272 R C -0.141 175.992 176.300 -0.278 0.000 1.140 272 R CA 1.219 57.247 56.100 -0.121 0.000 0.928 272 R CB 0.083 30.351 30.300 -0.053 0.000 0.834 272 R HN 0.101 nan 8.270 nan 0.000 0.429 273 Y N -0.074 120.248 120.300 0.037 0.000 2.453 273 Y HA 0.189 4.745 4.550 0.009 0.000 0.326 273 Y C 1.199 177.126 175.900 0.046 0.000 1.186 273 Y CA -0.611 57.512 58.100 0.038 0.000 1.200 273 Y CB 1.003 39.486 38.460 0.039 0.000 1.247 273 Y HN -0.090 nan 8.280 nan 0.000 0.482 274 K N 0.352 120.865 120.400 0.188 0.000 2.097 274 K HA -0.157 4.168 4.320 0.009 0.000 0.206 274 K C 1.533 178.228 176.600 0.158 0.000 1.049 274 K CA 1.852 58.218 56.287 0.131 0.000 0.933 274 K CB -0.289 32.274 32.500 0.105 0.000 0.717 274 K HN 0.687 nan 8.250 nan 0.000 0.442 275 V N -1.584 118.447 119.914 0.196 0.000 2.469 275 V HA -0.096 4.030 4.120 0.009 0.000 0.251 275 V C 2.141 178.347 176.094 0.186 0.000 1.064 275 V CA 1.988 64.405 62.300 0.195 0.000 1.066 275 V CB -1.379 30.516 31.823 0.120 0.000 0.667 275 V HN 0.375 nan 8.190 nan 0.000 0.461 276 G N 0.437 109.350 108.800 0.188 0.000 2.394 276 G HA2 -0.131 3.835 3.960 0.009 0.000 0.215 276 G HA3 -0.131 3.835 3.960 0.009 0.000 0.215 276 G C 1.739 176.723 174.900 0.140 0.000 1.165 276 G CA 0.581 45.780 45.100 0.165 0.000 0.784 276 G HN 0.467 nan 8.290 nan 0.000 0.535 277 R N 0.209 120.784 120.500 0.124 0.000 2.096 277 R HA 0.059 4.405 4.340 0.009 0.000 0.235 277 R C 2.459 178.825 176.300 0.110 0.000 1.127 277 R CA 0.719 56.877 56.100 0.096 0.000 0.968 277 R CB -0.620 29.723 30.300 0.071 0.000 0.861 277 R HN 0.403 nan 8.270 nan 0.000 0.440 278 I N 0.903 121.552 120.570 0.130 0.000 2.315 278 I HA -0.209 3.967 4.170 0.009 0.000 0.248 278 I C 2.571 178.864 176.117 0.294 0.000 1.117 278 I CA 1.107 62.501 61.300 0.157 0.000 1.404 278 I CB -0.363 37.678 38.000 0.070 0.000 1.071 278 I HN 0.119 nan 8.210 nan 0.000 0.419 279 A N 0.734 123.723 122.820 0.282 0.000 1.897 279 A HA -0.150 4.175 4.320 0.009 0.000 0.215 279 A C 2.303 179.976 177.584 0.148 0.000 1.181 279 A CA 0.968 53.170 52.037 0.275 0.000 0.620 279 A CB -0.683 18.444 19.000 0.211 0.000 0.821 279 A HN 0.353 nan 8.150 nan 0.000 0.443 280 L N 0.304 121.597 121.223 0.118 0.000 2.083 280 L HA -0.149 4.196 4.340 0.009 0.000 0.209 280 L C 1.922 178.831 176.870 0.064 0.000 1.083 280 L CA 2.329 57.214 54.840 0.075 0.000 0.752 280 L CB -1.027 41.073 42.059 0.068 0.000 0.899 280 L HN 0.540 nan 8.230 nan 0.000 0.433 281 E N -0.647 119.604 120.200 0.085 0.000 2.358 281 E HA -0.030 4.326 4.350 0.009 0.000 0.195 281 E C 1.921 178.558 176.600 0.062 0.000 1.010 281 E CA 0.714 57.156 56.400 0.070 0.000 0.856 281 E CB 0.028 29.775 29.700 0.078 0.000 0.795 281 E HN 0.537 nan 8.360 nan 0.000 0.504 282 A N 0.162 123.025 122.820 0.072 0.000 2.208 282 A HA 0.270 4.596 4.320 0.009 0.000 0.209 282 A C 1.732 179.276 177.584 -0.067 0.000 1.161 282 A CA 0.900 52.924 52.037 -0.022 0.000 0.782 282 A CB -0.044 18.860 19.000 -0.159 0.000 0.816 282 A HN 0.335 nan 8.150 nan 0.000 0.477 283 G N -1.385 107.400 108.800 -0.024 0.000 2.211 283 G HA2 -0.106 3.860 3.960 0.009 0.000 0.201 283 G HA3 -0.106 3.860 3.960 0.009 0.000 0.201 283 G C 0.451 175.336 174.900 -0.026 0.000 0.997 283 G CA 0.221 45.302 45.100 -0.031 0.000 0.652 283 G HN 1.612 nan 8.290 nan 0.000 0.500 284 V N 0.142 120.045 119.914 -0.019 0.000 2.843 284 V HA 0.643 4.768 4.120 0.009 0.000 0.305 284 V C 0.794 176.889 176.094 0.002 0.000 1.065 284 V CA -0.539 61.755 62.300 -0.011 0.000 1.116 284 V CB 1.167 32.991 31.823 0.001 0.000 0.968 284 V HN 0.344 nan 8.190 nan 0.000 0.487 285 I N 5.031 125.600 120.570 -0.002 0.000 2.339 285 I HA 0.422 4.598 4.170 0.009 0.000 0.290 285 I C -2.343 173.779 176.117 0.008 0.000 0.994 285 I CA -2.142 59.160 61.300 0.002 0.000 1.191 285 I CB 1.784 39.781 38.000 -0.006 0.000 1.343 285 I HN 0.512 nan 8.210 nan 0.000 0.458 286 P HA 0.096 nan 4.420 nan 0.000 0.271 286 P C -0.023 177.286 177.300 0.016 0.000 1.216 286 P CA -0.207 62.905 63.100 0.021 0.000 0.776 286 P CB 1.032 32.749 31.700 0.028 0.000 0.881 287 A N 2.757 125.586 122.820 0.015 0.000 2.387 287 A HA 0.502 4.828 4.320 0.009 0.000 0.234 287 A C 1.315 178.908 177.584 0.016 0.000 1.253 287 A CA 0.609 52.653 52.037 0.012 0.000 0.894 287 A CB -1.205 17.800 19.000 0.008 0.000 0.963 287 A HN 0.708 nan 8.150 nan 0.000 0.508 288 G N 1.400 110.213 108.800 0.022 0.000 2.611 288 G HA2 -0.393 3.573 3.960 0.009 0.000 0.301 288 G HA3 -0.393 3.573 3.960 0.009 0.000 0.301 288 G C 0.382 175.298 174.900 0.027 0.000 1.233 288 G CA 0.723 45.838 45.100 0.025 0.000 0.993 288 G HN 0.950 nan 8.290 nan 0.000 0.553 289 D N 0.188 120.603 120.400 0.025 0.000 2.462 289 D HA 0.285 4.930 4.640 0.009 0.000 0.221 289 D C 1.265 177.574 176.300 0.015 0.000 1.173 289 D CA -0.191 53.828 54.000 0.031 0.000 0.831 289 D CB -0.350 40.479 40.800 0.048 0.000 1.001 289 D HN 0.610 nan 8.370 nan 0.000 0.499 290 M N 1.099 120.700 119.600 0.001 0.000 2.240 290 M HA 0.095 4.581 4.480 0.009 0.000 0.317 290 M C 0.898 177.182 176.300 -0.026 0.000 1.087 290 M CA 0.277 55.567 55.300 -0.016 0.000 1.176 290 M CB 0.635 33.233 32.600 -0.003 0.000 1.439 290 M HN 0.031 nan 8.290 nan 0.000 0.452 291 T N -0.861 113.662 114.554 -0.051 0.000 2.868 291 T HA 0.212 4.568 4.350 0.009 0.000 0.292 291 T C 0.761 175.420 174.700 -0.068 0.000 1.028 291 T CA -0.751 61.306 62.100 -0.072 0.000 1.059 291 T CB 1.032 69.837 68.868 -0.106 0.000 0.991 291 T HN 0.554 nan 8.240 nan 0.000 0.531 292 K N 0.774 121.126 120.400 -0.081 0.000 2.063 292 K HA -0.090 4.236 4.320 0.009 0.000 0.208 292 K C 2.318 178.879 176.600 -0.064 0.000 1.048 292 K CA 1.680 57.935 56.287 -0.054 0.000 0.928 292 K CB -0.265 32.206 32.500 -0.050 0.000 0.713 292 K HN 0.733 nan 8.250 nan 0.000 0.442 293 E N 0.130 120.212 120.200 -0.196 0.000 2.077 293 E HA -0.142 4.213 4.350 0.009 0.000 0.193 293 E C 1.937 178.471 176.600 -0.110 0.000 0.989 293 E CA 1.372 57.573 56.400 -0.331 0.000 0.800 293 E CB -0.233 29.083 29.700 -0.639 0.000 0.746 293 E HN 0.357 nan 8.360 nan 0.000 0.452 294 A N 0.385 123.156 122.820 -0.081 0.000 1.930 294 A HA -0.153 4.173 4.320 0.009 0.000 0.217 294 A C 2.315 179.965 177.584 0.110 0.000 1.175 294 A CA 1.794 53.856 52.037 0.043 0.000 0.627 294 A CB -0.873 18.121 19.000 -0.010 0.000 0.815 294 A HN 0.232 nan 8.150 nan 0.000 0.443 295 T N 0.394 114.973 114.554 0.043 0.000 2.746 295 T HA -0.089 4.266 4.350 0.009 0.000 0.267 295 T C 1.792 176.522 174.700 0.051 0.000 1.039 295 T CA 1.582 63.703 62.100 0.035 0.000 1.142 295 T CB -0.377 68.503 68.868 0.020 0.000 0.866 295 T HN 0.438 nan 8.240 nan 0.000 0.444 296 I N 1.636 122.262 120.570 0.094 0.000 2.202 296 I HA -0.163 4.013 4.170 0.009 0.000 0.242 296 I C 2.979 179.189 176.117 0.155 0.000 1.091 296 I CA 1.579 62.969 61.300 0.150 0.000 1.368 296 I CB -0.751 37.409 38.000 0.266 0.000 1.058 296 I HN 0.385 nan 8.210 nan 0.000 0.410 297 T N -1.197 113.448 114.554 0.152 0.000 2.867 297 T HA -0.211 4.145 4.350 0.009 0.000 0.268 297 T C 1.876 176.594 174.700 0.030 0.000 1.057 297 T CA 1.150 63.308 62.100 0.098 0.000 1.136 297 T CB -0.296 68.562 68.868 -0.017 0.000 0.874 297 T HN 0.259 nan 8.240 nan 0.000 0.466 298 K N 0.317 120.647 120.400 -0.117 0.000 2.097 298 K HA 0.010 4.335 4.320 0.009 0.000 0.205 298 K C 2.242 178.770 176.600 -0.119 0.000 1.050 298 K CA 1.030 57.003 56.287 -0.525 0.000 0.938 298 K CB -0.309 31.834 32.500 -0.595 0.000 0.718 298 K HN 0.310 nan 8.250 nan 0.000 0.442 299 L N 1.107 122.313 121.223 -0.028 0.000 2.093 299 L HA -0.090 4.256 4.340 0.009 0.000 0.208 299 L C 2.088 178.982 176.870 0.040 0.000 1.085 299 L CA 1.504 56.345 54.840 0.001 0.000 0.755 299 L CB -0.207 41.865 42.059 0.021 0.000 0.904 299 L HN 0.245 nan 8.230 nan 0.000 0.435 300 M N -2.305 117.367 119.600 0.120 0.000 2.086 300 M HA -0.236 4.249 4.480 0.009 0.000 0.261 300 M C 2.137 178.573 176.300 0.226 0.000 1.067 300 M CA 2.211 57.630 55.300 0.199 0.000 1.116 300 M CB -0.741 32.046 32.600 0.313 0.000 1.348 300 M HN 0.511 nan 8.290 nan 0.000 0.407 301 W N 1.645 122.957 121.300 0.020 0.000 2.335 301 W HA -0.176 4.489 4.660 0.008 0.000 0.311 301 W C 1.824 178.321 176.519 -0.036 0.000 1.213 301 W CA 1.577 58.936 57.345 0.022 0.000 1.274 301 W CB -0.450 28.945 29.460 -0.107 0.000 1.148 301 W HN 0.069 nan 8.180 nan 0.000 0.498 302 I N 0.216 120.625 120.570 -0.269 0.000 2.163 302 I HA -0.317 3.858 4.170 0.009 0.000 0.243 302 I C 2.199 177.975 176.117 -0.568 0.000 1.085 302 I CA 0.996 61.951 61.300 -0.575 0.000 1.347 302 I CB -0.829 36.987 38.000 -0.307 0.000 1.044 302 I HN -0.051 nan 8.210 nan 0.000 0.408 303 L N 0.948 121.997 121.223 -0.289 0.000 2.450 303 L HA -0.102 4.243 4.340 0.009 0.000 0.224 303 L C 2.361 179.094 176.870 -0.229 0.000 1.149 303 L CA 1.443 56.147 54.840 -0.228 0.000 0.816 303 L CB -1.631 40.371 42.059 -0.094 0.000 0.932 303 L HN 0.213 nan 8.230 nan 0.000 0.449 304 G N -1.484 107.173 108.800 -0.238 0.000 2.534 304 G HA2 -0.236 3.730 3.960 0.009 0.000 0.217 304 G HA3 -0.236 3.730 3.960 0.009 0.000 0.217 304 G C 1.185 176.006 174.900 -0.131 0.000 1.128 304 G CA 0.997 46.003 45.100 -0.157 0.000 0.784 304 G HN 0.689 nan 8.290 nan 0.000 0.542 305 H N -2.907 116.042 119.070 -0.202 0.000 3.535 305 H HA 0.386 4.947 4.556 0.009 0.000 0.260 305 H C 0.270 175.515 175.328 -0.139 0.000 1.173 305 H CA 0.385 56.333 56.048 -0.167 0.000 1.168 305 H CB 0.398 30.041 29.762 -0.199 0.000 1.568 305 H HN 0.077 nan 8.280 nan 0.000 0.602 306 T N -0.658 113.658 114.554 -0.398 0.000 2.821 306 T HA 0.445 4.801 4.350 0.009 0.000 0.306 306 T C -0.730 173.853 174.700 -0.195 0.000 1.313 306 T CA -0.745 61.228 62.100 -0.212 0.000 1.012 306 T CB 1.454 70.207 68.868 -0.192 0.000 1.298 306 T HN 0.100 nan 8.240 nan 0.000 0.502 307 K N 1.545 121.877 120.400 -0.113 0.000 2.517 307 K HA 0.223 4.549 4.320 0.009 0.000 0.210 307 K C 0.123 176.683 176.600 -0.067 0.000 1.166 307 K CA -0.264 55.969 56.287 -0.090 0.000 1.030 307 K CB 0.083 32.543 32.500 -0.066 0.000 0.974 307 K HN 0.579 nan 8.250 nan 0.000 0.585 308 N N 2.489 121.152 118.700 -0.062 0.000 2.431 308 N HA 0.007 4.753 4.740 0.009 0.000 0.265 308 N C 1.351 176.834 175.510 -0.045 0.000 1.184 308 N CA -0.005 53.020 53.050 -0.042 0.000 0.943 308 N CB 0.395 38.864 38.487 -0.029 0.000 1.080 308 N HN -0.169 nan 8.380 nan 0.000 0.477 309 I N 2.146 122.694 120.570 -0.037 0.000 2.113 309 I HA -0.247 3.928 4.170 0.009 0.000 0.242 309 I C 2.015 178.115 176.117 -0.029 0.000 1.064 309 I CA 1.384 62.663 61.300 -0.034 0.000 1.320 309 I CB -1.019 36.964 38.000 -0.028 0.000 1.028 309 I HN 0.697 nan 8.210 nan 0.000 0.406 310 E N 0.542 120.729 120.200 -0.021 0.000 2.118 310 E HA -0.237 4.118 4.350 0.009 0.000 0.195 310 E C 2.117 178.709 176.600 -0.013 0.000 0.992 310 E CA 1.063 57.455 56.400 -0.013 0.000 0.804 310 E CB -0.137 29.558 29.700 -0.008 0.000 0.741 310 E HN 0.543 nan 8.360 nan 0.000 0.458 311 E N 0.160 120.350 120.200 -0.017 0.000 2.047 311 E HA -0.128 4.227 4.350 0.009 0.000 0.191 311 E C 2.152 178.735 176.600 -0.028 0.000 0.987 311 E CA 1.080 57.473 56.400 -0.012 0.000 0.799 311 E CB 0.059 29.756 29.700 -0.004 0.000 0.752 311 E HN 0.107 nan 8.360 nan 0.000 0.449 312 V N 1.165 121.045 119.914 -0.057 0.000 2.407 312 V HA -0.234 3.891 4.120 0.009 0.000 0.248 312 V C 2.275 178.346 176.094 -0.038 0.000 1.055 312 V CA 2.358 64.614 62.300 -0.073 0.000 1.049 312 V CB -0.378 31.389 31.823 -0.093 0.000 0.662 312 V HN 0.210 nan 8.190 nan 0.000 0.455 313 K N -0.759 119.627 120.400 -0.024 0.000 2.097 313 K HA -0.224 4.102 4.320 0.009 0.000 0.205 313 K C 2.291 178.891 176.600 0.000 0.000 1.050 313 K CA 1.990 58.271 56.287 -0.011 0.000 0.938 313 K CB -0.203 32.293 32.500 -0.007 0.000 0.718 313 K HN 0.640 nan 8.250 nan 0.000 0.442 314 Q N 0.359 120.161 119.800 0.003 0.000 2.046 314 Q HA -0.089 4.256 4.340 0.009 0.000 0.200 314 Q C 2.186 178.202 176.000 0.026 0.000 0.975 314 Q CA 1.471 57.283 55.803 0.015 0.000 0.836 314 Q CB 0.035 28.783 28.738 0.016 0.000 0.896 314 Q HN 0.320 nan 8.270 nan 0.000 0.428 315 L N -0.317 120.922 121.223 0.025 0.000 2.056 315 L HA -0.166 4.179 4.340 0.009 0.000 0.207 315 L C 2.386 179.285 176.870 0.048 0.000 1.078 315 L CA 0.539 55.411 54.840 0.053 0.000 0.749 315 L CB -0.309 41.777 42.059 0.045 0.000 0.901 315 L HN 0.354 nan 8.230 nan 0.000 0.433 316 M N -0.357 119.252 119.600 0.016 0.000 2.202 316 M HA -0.138 4.348 4.480 0.009 0.000 0.262 316 M C 2.125 178.436 176.300 0.019 0.000 1.063 316 M CA 1.718 57.022 55.300 0.008 0.000 1.097 316 M CB -1.471 31.125 32.600 -0.006 0.000 1.382 316 M HN 0.326 nan 8.290 nan 0.000 0.413 317 G N -0.607 108.206 108.800 0.023 0.000 2.777 317 G HA2 -0.046 3.919 3.960 0.009 0.000 0.211 317 G HA3 -0.046 3.919 3.960 0.009 0.000 0.211 317 G C 0.777 175.695 174.900 0.029 0.000 1.149 317 G CA -0.162 44.952 45.100 0.024 0.000 0.785 317 G HN 0.309 nan 8.290 nan 0.000 0.536 318 K N 1.129 121.554 120.400 0.042 0.000 2.276 318 K HA 0.079 4.404 4.320 0.009 0.000 0.283 318 K C -0.378 176.246 176.600 0.040 0.000 1.044 318 K CA -0.385 55.931 56.287 0.048 0.000 0.944 318 K CB 0.961 33.505 32.500 0.073 0.000 1.012 318 K HN 0.131 nan 8.250 nan 0.000 0.472 319 N N 5.302 124.009 118.700 0.011 0.000 2.671 319 N HA -0.027 4.719 4.740 0.009 0.000 0.274 319 N C 0.961 176.439 175.510 -0.054 0.000 1.188 319 N CA -0.391 52.631 53.050 -0.046 0.000 1.065 319 N CB 0.306 38.753 38.487 -0.067 0.000 1.415 319 N HN 0.450 nan 8.380 nan 0.000 0.511 320 I N 0.850 121.418 120.570 -0.005 0.000 2.163 320 I HA -0.145 4.031 4.170 0.009 0.000 0.240 320 I C 1.651 177.688 176.117 -0.134 0.000 1.081 320 I CA 1.504 62.821 61.300 0.029 0.000 1.353 320 I CB -0.894 37.207 38.000 0.168 0.000 1.054 320 I HN 0.433 nan 8.210 nan 0.000 0.407 321 T N -0.631 113.723 114.554 -0.334 0.000 3.967 321 T HA 0.463 4.819 4.350 0.009 0.000 0.262 321 T C 0.684 174.633 174.700 -1.250 0.000 0.966 321 T CA 0.471 62.192 62.100 -0.631 0.000 1.169 321 T CB -0.721 67.873 68.868 -0.457 0.000 1.038 321 T HN 0.656 nan 8.240 nan 0.000 0.541 322 G N 2.276 110.181 108.800 -1.491 0.000 2.176 322 G HA2 -0.273 3.692 3.960 0.009 0.000 0.253 322 G HA3 -0.273 3.692 3.960 0.009 0.000 0.253 322 G C 0.861 175.303 174.900 -0.763 0.000 0.979 322 G CA 0.617 44.748 45.100 -1.615 0.000 0.641 322 G HN 0.670 nan 8.290 nan 0.000 0.530 323 E N 0.307 120.188 120.200 -0.531 0.000 2.274 323 E HA 0.103 4.458 4.350 0.009 0.000 0.194 323 E C 1.177 177.665 176.600 -0.187 0.000 0.996 323 E CA 1.352 57.561 56.400 -0.318 0.000 0.840 323 E CB -0.288 29.319 29.700 -0.156 0.000 0.772 323 E HN 1.269 nan 8.360 nan 0.000 0.491 324 L N -2.189 118.939 121.223 -0.159 0.000 2.393 324 L HA 0.650 4.995 4.340 0.009 0.000 0.260 324 L C -0.749 176.098 176.870 -0.037 0.000 1.002 324 L CA -0.923 53.877 54.840 -0.067 0.000 0.818 324 L CB 2.077 44.118 42.059 -0.029 0.000 1.369 324 L HN -0.297 nan 8.230 nan 0.000 0.412 325 T N 1.752 116.313 114.554 0.012 0.000 2.781 325 T HA 0.483 4.838 4.350 0.009 0.000 0.305 325 T C 0.273 174.991 174.700 0.029 0.000 1.001 325 T CA -0.584 61.540 62.100 0.039 0.000 0.950 325 T CB 0.280 69.187 68.868 0.065 0.000 0.955 325 T HN 0.866 nan 8.240 nan 0.000 0.471 326 R N 0.000 120.515 120.500 0.025 0.000 2.786 326 R HA 0.000 4.345 4.340 0.009 0.000 0.208 326 R CA 0.000 56.114 56.100 0.024 0.000 0.921 326 R CB 0.000 30.315 30.300 0.024 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535