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 2boy_1_F DATA FIRST_RESID 2 DATA SEQUENCE STDRTGNIVG KMIAAINAVI KDEKVSYSEY KASTGWLISV GEKNEWPLFL DATA SEQUENCE DVFFEHAIES VAAESNRGSQ SSIQGPYFIP GAPELSIPYT MPMRDDESGD DATA SEQUENCE TLIFRGEVVD QEGAPLADVL LDMWQADAAG EYSFINPTLP DYLFRGKIRT DATA SEQUENCE DENGRFTLRT IVPAPYEIPK NGPTGALLAA AGWHAWRPAH LHWIIAKEGY DATA SEQUENCE ESLTTQLYFE NGQWTGSDVA NAVKPELLLS LDKIXXXXXP HFETSYKFTL DATA SEQUENCE GKV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 T N 2.560 117.108 114.554 -0.010 0.000 2.720 3 T HA -0.063 4.287 4.350 0.000 0.000 0.268 3 T C 1.282 175.976 174.700 -0.010 0.000 1.037 3 T CA 1.988 64.082 62.100 -0.010 0.000 1.144 3 T CB -0.639 68.224 68.868 -0.009 0.000 0.864 3 T HN 0.526 nan 8.240 nan 0.000 0.444 4 D N 0.389 120.784 120.400 -0.008 0.000 2.084 4 D HA -0.049 4.591 4.640 0.000 0.000 0.194 4 D C 2.238 178.533 176.300 -0.008 0.000 0.990 4 D CA 0.956 54.952 54.000 -0.007 0.000 0.826 4 D CB -0.272 40.524 40.800 -0.006 0.000 0.971 4 D HN 0.270 nan 8.370 nan 0.000 0.453 5 R N 0.031 120.526 120.500 -0.009 0.000 2.094 5 R HA -0.147 4.193 4.340 0.000 0.000 0.239 5 R C 2.036 178.329 176.300 -0.013 0.000 1.137 5 R CA 2.022 58.117 56.100 -0.010 0.000 0.943 5 R CB -0.503 29.792 30.300 -0.010 0.000 0.850 5 R HN 0.089 nan 8.270 nan 0.000 0.433 6 T N -0.553 113.992 114.554 -0.015 0.000 2.674 6 T HA -0.093 4.257 4.350 0.000 0.000 0.265 6 T C 1.713 176.403 174.700 -0.018 0.000 1.039 6 T CA 1.446 63.535 62.100 -0.019 0.000 1.150 6 T CB -0.719 68.137 68.868 -0.020 0.000 0.864 6 T HN 0.624 nan 8.240 nan 0.000 0.427 7 G N 1.422 110.213 108.800 -0.014 0.000 2.442 7 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 7 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 7 G C 1.601 176.495 174.900 -0.010 0.000 1.141 7 G CA 1.244 46.337 45.100 -0.012 0.000 0.763 7 G HN 0.471 nan 8.290 nan 0.000 0.554 8 N N 0.675 119.370 118.700 -0.010 0.000 2.058 8 N HA -0.044 4.696 4.740 0.000 0.000 0.191 8 N C 2.199 177.704 175.510 -0.009 0.000 1.037 8 N CA 1.305 54.351 53.050 -0.007 0.000 0.848 8 N CB -0.279 38.204 38.487 -0.006 0.000 1.021 8 N HN 0.401 nan 8.380 nan 0.000 0.422 9 I N -0.459 120.103 120.570 -0.012 0.000 2.193 9 I HA -0.191 3.979 4.170 0.000 0.000 0.240 9 I C 2.068 178.174 176.117 -0.018 0.000 1.084 9 I CA 0.692 61.983 61.300 -0.015 0.000 1.365 9 I CB -0.300 37.688 38.000 -0.020 0.000 1.064 9 I HN -0.022 nan 8.210 nan 0.000 0.410 10 V N 1.170 121.071 119.914 -0.022 0.000 2.407 10 V HA -0.209 3.912 4.120 0.000 0.000 0.248 10 V C 2.593 178.679 176.094 -0.014 0.000 1.055 10 V CA 2.121 64.406 62.300 -0.024 0.000 1.049 10 V CB -1.554 30.252 31.823 -0.028 0.000 0.662 10 V HN 0.592 nan 8.190 nan 0.000 0.455 11 G N -0.074 108.719 108.800 -0.011 0.000 2.440 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 11 G C 1.668 176.566 174.900 -0.003 0.000 1.154 11 G CA 0.922 46.019 45.100 -0.006 0.000 0.767 11 G HN 0.486 nan 8.290 nan 0.000 0.552 12 K N -0.334 120.064 120.400 -0.003 0.000 2.097 12 K HA 0.064 4.384 4.320 0.000 0.000 0.206 12 K C 2.665 179.268 176.600 0.005 0.000 1.049 12 K CA 1.189 57.477 56.287 0.002 0.000 0.933 12 K CB -0.208 32.293 32.500 0.002 0.000 0.717 12 K HN 0.305 nan 8.250 nan 0.000 0.442 13 M N 0.329 119.929 119.600 0.000 0.000 2.132 13 M HA -0.126 4.354 4.480 0.000 0.000 0.263 13 M C 2.190 178.497 176.300 0.012 0.000 1.065 13 M CA 1.527 56.829 55.300 0.004 0.000 1.122 13 M CB -0.327 32.264 32.600 -0.016 0.000 1.365 13 M HN 0.104 nan 8.290 nan 0.000 0.411 14 I N 0.356 120.930 120.570 0.007 0.000 2.179 14 I HA -0.260 3.911 4.170 0.000 0.000 0.242 14 I C 2.766 178.890 176.117 0.012 0.000 1.088 14 I CA 1.256 62.564 61.300 0.013 0.000 1.357 14 I CB -0.574 37.431 38.000 0.007 0.000 1.051 14 I HN 0.259 nan 8.210 nan 0.000 0.409 15 A N 0.767 123.591 122.820 0.007 0.000 1.908 15 A HA -0.220 4.100 4.320 0.000 0.000 0.218 15 A C 2.525 180.115 177.584 0.010 0.000 1.181 15 A CA 2.046 54.086 52.037 0.005 0.000 0.627 15 A CB -0.845 18.157 19.000 0.003 0.000 0.818 15 A HN 0.459 nan 8.150 nan 0.000 0.445 16 A N -0.375 122.455 122.820 0.017 0.000 1.898 16 A HA -0.040 4.280 4.320 0.000 0.000 0.216 16 A C 2.102 179.704 177.584 0.030 0.000 1.181 16 A CA 1.514 53.566 52.037 0.024 0.000 0.620 16 A CB -0.552 18.468 19.000 0.032 0.000 0.819 16 A HN 0.482 nan 8.150 nan 0.000 0.442 17 I N -0.002 120.589 120.570 0.035 0.000 2.252 17 I HA -0.264 3.906 4.170 0.000 0.000 0.245 17 I C 2.185 178.315 176.117 0.021 0.000 1.102 17 I CA 1.535 62.859 61.300 0.041 0.000 1.385 17 I CB -0.445 37.588 38.000 0.056 0.000 1.064 17 I HN 0.403 nan 8.210 nan 0.000 0.414 18 N N 0.498 119.204 118.700 0.009 0.000 2.223 18 N HA -0.161 4.579 4.740 0.000 0.000 0.185 18 N C 1.955 177.458 175.510 -0.013 0.000 1.016 18 N CA 0.993 54.036 53.050 -0.011 0.000 0.863 18 N CB -0.157 38.319 38.487 -0.017 0.000 0.983 18 N HN 0.351 nan 8.380 nan 0.000 0.429 19 A N 0.742 123.561 122.820 -0.002 0.000 1.883 19 A HA -0.122 4.198 4.320 0.000 0.000 0.217 19 A C 2.376 179.961 177.584 0.001 0.000 1.186 19 A CA 1.269 53.306 52.037 -0.000 0.000 0.624 19 A CB -0.810 18.194 19.000 0.007 0.000 0.822 19 A HN 0.101 nan 8.150 nan 0.000 0.444 20 V N 0.151 120.070 119.914 0.009 0.000 2.295 20 V HA -0.279 3.841 4.120 0.000 0.000 0.246 20 V C 2.418 178.511 176.094 -0.003 0.000 1.049 20 V CA 1.994 64.301 62.300 0.010 0.000 1.024 20 V CB -0.757 31.081 31.823 0.025 0.000 0.648 20 V HN 0.571 nan 8.190 nan 0.000 0.447 21 I N -0.105 120.458 120.570 -0.011 0.000 2.151 21 I HA -0.341 3.829 4.170 0.000 0.000 0.243 21 I C 2.646 178.738 176.117 -0.041 0.000 1.080 21 I CA 2.144 63.424 61.300 -0.034 0.000 1.339 21 I CB -0.399 37.567 38.000 -0.056 0.000 1.039 21 I HN 0.286 nan 8.210 nan 0.000 0.409 22 K N 0.343 120.721 120.400 -0.036 0.000 2.057 22 K HA -0.249 4.071 4.320 0.000 0.000 0.206 22 K C 1.962 178.549 176.600 -0.022 0.000 1.050 22 K CA 1.742 58.008 56.287 -0.034 0.000 0.935 22 K CB -0.144 32.340 32.500 -0.028 0.000 0.715 22 K HN 0.274 nan 8.250 nan 0.000 0.439 23 D N 0.560 120.952 120.400 -0.013 0.000 2.123 23 D HA -0.130 4.510 4.640 0.000 0.000 0.200 23 D C 1.114 177.410 176.300 -0.006 0.000 0.976 23 D CA 1.023 55.019 54.000 -0.006 0.000 0.831 23 D CB 0.332 41.132 40.800 0.001 0.000 0.974 23 D HN 0.183 nan 8.370 nan 0.000 0.469 24 E N 0.508 120.703 120.200 -0.009 0.000 2.474 24 E HA 0.010 4.360 4.350 0.000 0.000 0.195 24 E C 0.187 176.778 176.600 -0.015 0.000 1.039 24 E CA 0.008 56.403 56.400 -0.009 0.000 0.881 24 E CB 0.371 30.067 29.700 -0.006 0.000 0.970 24 E HN 0.182 nan 8.360 nan 0.000 0.486 25 K N 0.165 120.551 120.400 -0.022 0.000 3.244 25 K HA -0.131 4.189 4.320 0.000 0.000 0.270 25 K C -0.188 176.392 176.600 -0.034 0.000 1.016 25 K CA 0.213 56.483 56.287 -0.029 0.000 0.754 25 K CB -2.778 29.711 32.500 -0.018 0.000 1.326 25 K HN 0.001 nan 8.250 nan 0.000 0.465 26 V N 1.619 121.506 119.914 -0.044 0.000 2.673 26 V HA 0.004 4.124 4.120 0.000 0.000 0.303 26 V C 1.463 177.517 176.094 -0.066 0.000 1.046 26 V CA 0.438 62.712 62.300 -0.043 0.000 1.126 26 V CB 1.258 33.058 31.823 -0.038 0.000 0.934 26 V HN 0.603 nan 8.190 nan 0.000 0.487 27 S N 3.632 119.315 115.700 -0.028 0.000 2.713 27 S HA 0.400 4.870 4.470 0.000 0.000 0.283 27 S C 0.615 175.230 174.600 0.024 0.000 1.161 27 S CA -0.486 57.712 58.200 -0.002 0.000 0.999 27 S CB 0.672 63.897 63.200 0.041 0.000 1.039 27 S HN 0.531 nan 8.310 nan 0.000 0.548 28 Y N 1.034 121.366 120.300 0.052 0.000 2.293 28 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 28 Y C 3.076 179.054 175.900 0.129 0.000 1.137 28 Y CA 1.820 59.984 58.100 0.107 0.000 1.202 28 Y CB -0.198 38.306 38.460 0.072 0.000 0.990 28 Y HN 0.889 nan 8.280 nan 0.000 0.537 29 S N -0.483 115.355 115.700 0.230 0.000 2.383 29 S HA -0.186 4.284 4.470 0.000 0.000 0.227 29 S C 1.617 176.282 174.600 0.109 0.000 1.026 29 S CA 1.293 59.580 58.200 0.145 0.000 0.981 29 S CB -0.407 62.845 63.200 0.088 0.000 0.818 29 S HN 0.516 nan 8.310 nan 0.000 0.472 30 E N 0.123 120.378 120.200 0.092 0.000 2.106 30 E HA -0.123 4.227 4.350 0.000 0.000 0.192 30 E C 1.834 178.490 176.600 0.094 0.000 0.984 30 E CA 1.281 57.714 56.400 0.055 0.000 0.806 30 E CB -0.329 29.386 29.700 0.025 0.000 0.750 30 E HN 0.689 nan 8.360 nan 0.000 0.458 31 Y N 1.923 122.224 120.300 0.001 0.000 2.181 31 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 31 Y C 1.855 177.792 175.900 0.062 0.000 1.146 31 Y CA 1.561 59.667 58.100 0.010 0.000 1.164 31 Y CB 0.062 38.499 38.460 -0.038 0.000 0.982 31 Y HN -0.184 nan 8.280 nan 0.000 0.515 32 K N -0.311 120.128 120.400 0.064 0.000 2.057 32 K HA -0.112 4.208 4.320 0.000 0.000 0.206 32 K C 2.346 178.921 176.600 -0.041 0.000 1.050 32 K CA 1.088 57.358 56.287 -0.029 0.000 0.935 32 K CB -0.374 32.168 32.500 0.071 0.000 0.715 32 K HN 0.370 nan 8.250 nan 0.000 0.439 33 A N 0.883 123.703 122.820 0.000 0.000 1.933 33 A HA -0.153 4.167 4.320 0.000 0.000 0.218 33 A C 2.163 179.758 177.584 0.017 0.000 1.175 33 A CA 1.851 53.891 52.037 0.005 0.000 0.628 33 A CB -0.469 18.530 19.000 -0.002 0.000 0.814 33 A HN 0.172 nan 8.150 nan 0.000 0.444 34 S N -0.538 115.153 115.700 -0.014 0.000 2.383 34 S HA -0.112 4.358 4.470 0.000 0.000 0.227 34 S C 2.043 176.670 174.600 0.045 0.000 1.026 34 S CA 1.646 59.857 58.200 0.019 0.000 0.981 34 S CB -0.498 62.697 63.200 -0.008 0.000 0.818 34 S HN 0.698 nan 8.310 nan 0.000 0.472 35 T N 1.692 116.179 114.554 -0.111 0.000 2.652 35 T HA -0.088 4.262 4.350 0.000 0.000 0.267 35 T C 2.080 176.763 174.700 -0.028 0.000 1.039 35 T CA 1.480 63.504 62.100 -0.126 0.000 1.153 35 T CB -0.917 67.784 68.868 -0.279 0.000 0.863 35 T HN 0.550 nan 8.240 nan 0.000 0.428 36 G N -0.382 108.410 108.800 -0.012 0.000 2.418 36 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 36 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 36 G C 1.360 176.269 174.900 0.016 0.000 1.158 36 G CA 0.743 45.844 45.100 0.001 0.000 0.771 36 G HN 0.591 nan 8.290 nan 0.000 0.545 37 W N 1.147 122.382 121.300 -0.109 0.000 2.354 37 W HA 0.002 4.662 4.660 0.000 0.000 0.315 37 W C 2.372 178.791 176.519 -0.167 0.000 1.206 37 W CA 1.314 58.574 57.345 -0.141 0.000 1.290 37 W CB -0.379 28.987 29.460 -0.157 0.000 1.152 37 W HN 0.126 nan 8.180 nan 0.000 0.489 38 L N 0.272 121.504 121.223 0.014 0.000 2.042 38 L HA -0.283 4.057 4.340 0.000 0.000 0.210 38 L C 2.459 179.227 176.870 -0.170 0.000 1.076 38 L CA 1.729 56.494 54.840 -0.125 0.000 0.749 38 L CB -0.927 41.228 42.059 0.159 0.000 0.893 38 L HN 0.041 nan 8.230 nan 0.000 0.432 39 I N -0.414 120.099 120.570 -0.096 0.000 2.208 39 I HA -0.350 3.821 4.170 0.000 0.000 0.245 39 I C 2.820 178.835 176.117 -0.171 0.000 1.097 39 I CA 1.708 62.961 61.300 -0.078 0.000 1.363 39 I CB -0.401 37.569 38.000 -0.050 0.000 1.051 39 I HN 0.389 nan 8.210 nan 0.000 0.413 40 S N 0.414 115.946 115.700 -0.280 0.000 2.382 40 S HA -0.139 4.331 4.470 0.000 0.000 0.228 40 S C 2.034 176.347 174.600 -0.480 0.000 1.027 40 S CA 1.311 59.308 58.200 -0.338 0.000 0.991 40 S CB -0.910 62.095 63.200 -0.325 0.000 0.823 40 S HN 0.244 nan 8.310 nan 0.000 0.469 41 V N 2.387 121.823 119.914 -0.796 0.000 2.287 41 V HA -0.104 4.016 4.120 0.000 0.000 0.248 41 V C 2.983 178.706 176.094 -0.618 0.000 1.053 41 V CA 2.038 63.745 62.300 -0.987 0.000 1.027 41 V CB -1.742 29.035 31.823 -1.743 0.000 0.646 41 V HN 0.676 nan 8.190 nan 0.000 0.447 42 G N -0.912 107.726 108.800 -0.271 0.000 2.418 42 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 42 G HA3 -0.227 3.734 3.960 0.000 0.000 0.217 42 G C 1.469 176.368 174.900 -0.001 0.000 1.158 42 G CA 0.831 45.996 45.100 0.108 0.000 0.771 42 G HN 0.572 nan 8.290 nan 0.000 0.545 43 E N 0.378 120.536 120.200 -0.071 0.000 2.110 43 E HA -0.078 4.272 4.350 0.000 0.000 0.193 43 E C 1.829 178.388 176.600 -0.068 0.000 0.988 43 E CA 0.780 57.144 56.400 -0.060 0.000 0.804 43 E CB 0.015 29.670 29.700 -0.075 0.000 0.745 43 E HN 0.336 nan 8.360 nan 0.000 0.458 44 K N 0.668 120.997 120.400 -0.117 0.000 2.437 44 K HA 0.083 4.403 4.320 0.000 0.000 0.198 44 K C -0.114 176.444 176.600 -0.070 0.000 1.024 44 K CA -0.028 56.201 56.287 -0.097 0.000 1.148 44 K CB 0.263 32.687 32.500 -0.126 0.000 0.860 44 K HN 0.066 nan 8.250 nan 0.000 0.515 45 N N 2.041 120.713 118.700 -0.046 0.000 2.740 45 N HA -0.173 4.567 4.740 0.000 0.000 0.248 45 N C -0.238 175.274 175.510 0.004 0.000 1.062 45 N CA 0.730 53.788 53.050 0.013 0.000 0.704 45 N CB -1.124 37.379 38.487 0.027 0.000 0.968 45 N HN 0.497 nan 8.380 nan 0.000 0.547 46 E N -1.704 118.433 120.200 -0.105 0.000 2.501 46 E HA 0.059 4.409 4.350 0.000 0.000 0.200 46 E C 0.899 177.454 176.600 -0.075 0.000 1.016 46 E CA -0.379 55.964 56.400 -0.095 0.000 0.921 46 E CB 0.086 29.684 29.700 -0.170 0.000 1.034 46 E HN 0.434 nan 8.360 nan 0.000 0.468 47 W N 1.358 122.710 121.300 0.086 0.000 2.333 47 W HA -0.114 4.547 4.660 0.000 0.000 0.316 47 W C -0.778 175.858 176.519 0.194 0.000 1.215 47 W CA 1.117 58.558 57.345 0.161 0.000 1.278 47 W CB -1.291 28.228 29.460 0.100 0.000 1.154 47 W HN 0.202 nan 8.180 nan 0.000 0.486 48 P HA -0.215 nan 4.420 nan 0.000 0.215 48 P C 1.710 179.114 177.300 0.173 0.000 1.153 48 P CA 1.412 64.646 63.100 0.223 0.000 0.853 48 P CB -0.278 31.512 31.700 0.150 0.000 0.788 49 L N -1.154 120.159 121.223 0.151 0.000 1.994 49 L HA -0.152 4.188 4.340 0.000 0.000 0.208 49 L C 2.239 179.218 176.870 0.181 0.000 1.071 49 L CA 1.868 56.772 54.840 0.106 0.000 0.745 49 L CB -1.567 40.561 42.059 0.115 0.000 0.892 49 L HN -0.118 nan 8.230 nan 0.000 0.431 50 F N -0.200 119.832 119.950 0.136 0.000 2.095 50 F HA -0.219 4.308 4.527 0.000 0.000 0.298 50 F C 2.005 178.062 175.800 0.427 0.000 1.104 50 F CA 1.991 60.161 58.000 0.284 0.000 1.232 50 F CB -0.486 38.632 39.000 0.198 0.000 0.987 50 F HN 0.093 nan 8.300 nan 0.000 0.475 51 L N -0.134 121.265 121.223 0.293 0.000 2.093 51 L HA -0.177 4.163 4.340 0.000 0.000 0.208 51 L C 2.058 179.029 176.870 0.168 0.000 1.085 51 L CA 1.325 56.339 54.840 0.291 0.000 0.755 51 L CB -0.833 41.461 42.059 0.392 0.000 0.904 51 L HN 0.050 nan 8.230 nan 0.000 0.435 52 D N -0.441 120.016 120.400 0.095 0.000 2.178 52 D HA -0.114 4.526 4.640 0.000 0.000 0.202 52 D C 2.343 178.601 176.300 -0.070 0.000 0.974 52 D CA 0.841 54.858 54.000 0.028 0.000 0.841 52 D CB -0.019 40.784 40.800 0.006 0.000 0.953 52 D HN 0.053 nan 8.370 nan 0.000 0.478 53 V N 0.088 119.893 119.914 -0.181 0.000 2.307 53 V HA -0.205 3.915 4.120 0.000 0.000 0.245 53 V C 1.825 177.575 176.094 -0.573 0.000 1.045 53 V CA 1.432 63.463 62.300 -0.449 0.000 1.024 53 V CB -0.359 31.038 31.823 -0.710 0.000 0.651 53 V HN 0.099 nan 8.190 nan 0.000 0.449 54 F N -2.221 117.504 119.950 -0.375 0.000 2.656 54 F HA 0.291 4.818 4.527 0.000 0.000 0.291 54 F C 1.666 176.951 175.800 -0.859 0.000 1.122 54 F CA 0.524 58.105 58.000 -0.698 0.000 1.427 54 F CB 0.029 38.341 39.000 -1.147 0.000 1.125 54 F HN 0.078 nan 8.300 nan 0.000 0.583 55 F N -1.442 118.515 119.950 0.012 0.000 2.699 55 F HA 0.161 4.688 4.527 0.000 0.000 0.295 55 F C 2.117 177.805 175.800 -0.186 0.000 1.052 55 F CA -0.034 57.898 58.000 -0.114 0.000 1.239 55 F CB -0.267 38.701 39.000 -0.053 0.000 1.018 55 F HN -0.213 nan 8.300 nan 0.000 0.627 56 E N 0.963 121.200 120.200 0.062 0.000 2.118 56 E HA -0.271 4.079 4.350 0.000 0.000 0.195 56 E C 2.234 178.828 176.600 -0.010 0.000 0.992 56 E CA 1.758 58.181 56.400 0.039 0.000 0.804 56 E CB -0.274 29.464 29.700 0.064 0.000 0.741 56 E HN 0.598 nan 8.360 nan 0.000 0.458 57 H N -0.555 118.519 119.070 0.006 0.000 2.390 57 H HA -0.104 4.453 4.556 0.000 0.000 0.298 57 H C 1.707 177.048 175.328 0.022 0.000 1.106 57 H CA 1.486 57.533 56.048 -0.001 0.000 1.297 57 H CB -0.362 29.373 29.762 -0.044 0.000 1.375 57 H HN 0.226 nan 8.280 nan 0.000 0.509 58 A N 2.023 124.510 122.820 -0.555 0.000 1.930 58 A HA 0.046 4.367 4.320 0.000 0.000 0.215 58 A C 2.632 180.167 177.584 -0.083 0.000 1.176 58 A CA 0.768 52.650 52.037 -0.258 0.000 0.632 58 A CB -0.275 18.560 19.000 -0.275 0.000 0.819 58 A HN 0.291 nan 8.150 nan 0.000 0.445 59 I N 0.233 120.767 120.570 -0.061 0.000 2.179 59 I HA -0.190 3.980 4.170 0.000 0.000 0.242 59 I C 2.512 178.635 176.117 0.010 0.000 1.088 59 I CA 1.565 62.861 61.300 -0.008 0.000 1.357 59 I CB -1.150 36.856 38.000 0.010 0.000 1.051 59 I HN 0.427 nan 8.210 nan 0.000 0.409 60 E N 0.670 120.883 120.200 0.020 0.000 2.077 60 E HA -0.199 4.151 4.350 0.000 0.000 0.193 60 E C 2.323 178.950 176.600 0.045 0.000 0.989 60 E CA 1.363 57.789 56.400 0.044 0.000 0.800 60 E CB 0.043 29.784 29.700 0.067 0.000 0.746 60 E HN 0.281 nan 8.360 nan 0.000 0.452 61 S N 0.046 115.772 115.700 0.044 0.000 2.370 61 S HA -0.159 4.311 4.470 0.000 0.000 0.226 61 S C 2.154 176.774 174.600 0.034 0.000 1.033 61 S CA 1.567 59.795 58.200 0.047 0.000 1.011 61 S CB -0.457 62.775 63.200 0.054 0.000 0.852 61 S HN 0.320 nan 8.310 nan 0.000 0.457 62 V N 1.480 121.409 119.914 0.024 0.000 2.358 62 V HA 0.015 4.135 4.120 0.000 0.000 0.246 62 V C 2.398 178.506 176.094 0.024 0.000 1.047 62 V CA 2.098 64.410 62.300 0.021 0.000 1.035 62 V CB -1.387 30.445 31.823 0.014 0.000 0.658 62 V HN 0.512 nan 8.190 nan 0.000 0.452 63 A N 0.541 123.377 122.820 0.026 0.000 1.908 63 A HA -0.060 4.260 4.320 0.000 0.000 0.218 63 A C 2.528 180.133 177.584 0.036 0.000 1.181 63 A CA 2.501 54.556 52.037 0.030 0.000 0.627 63 A CB -1.277 17.742 19.000 0.032 0.000 0.818 63 A HN 1.156 nan 8.150 nan 0.000 0.445 64 A N -0.256 122.589 122.820 0.041 0.000 2.070 64 A HA -0.161 4.159 4.320 0.000 0.000 0.220 64 A C 1.770 179.378 177.584 0.040 0.000 1.159 64 A CA 1.551 53.616 52.037 0.047 0.000 0.656 64 A CB -0.542 18.490 19.000 0.053 0.000 0.800 64 A HN 0.679 nan 8.150 nan 0.000 0.453 65 E N -0.018 120.202 120.200 0.033 0.000 2.209 65 E HA -0.118 4.232 4.350 0.000 0.000 0.196 65 E C 1.289 177.905 176.600 0.027 0.000 0.993 65 E CA 1.332 57.749 56.400 0.028 0.000 0.819 65 E CB -0.092 29.621 29.700 0.023 0.000 0.745 65 E HN 0.550 nan 8.360 nan 0.000 0.477 66 S N 0.312 116.029 115.700 0.029 0.000 2.572 66 S HA 0.086 4.556 4.470 0.000 0.000 0.228 66 S C 0.015 174.635 174.600 0.034 0.000 0.963 66 S CA -0.338 57.878 58.200 0.027 0.000 0.939 66 S CB -0.100 63.115 63.200 0.023 0.000 0.804 66 S HN 0.233 nan 8.310 nan 0.000 0.480 67 N N 1.659 120.384 118.700 0.041 0.000 2.458 67 N HA 0.083 4.823 4.740 0.000 0.000 0.258 67 N C 0.849 176.388 175.510 0.049 0.000 1.219 67 N CA 0.144 53.224 53.050 0.051 0.000 0.902 67 N CB 0.489 39.011 38.487 0.058 0.000 1.076 67 N HN 0.240 nan 8.380 nan 0.000 0.455 68 R N 1.102 121.636 120.500 0.057 0.000 2.404 68 R HA 0.158 4.498 4.340 0.000 0.000 0.237 68 R C 0.848 177.191 176.300 0.072 0.000 0.907 68 R CA -0.294 55.841 56.100 0.058 0.000 1.063 68 R CB 0.850 31.184 30.300 0.057 0.000 1.134 68 R HN 0.527 nan 8.270 nan 0.000 0.529 69 G N 0.269 109.118 108.800 0.082 0.000 3.122 69 G HA2 0.267 4.227 3.960 0.000 0.000 0.180 69 G HA3 0.267 4.227 3.960 0.000 0.000 0.180 69 G C -0.271 174.682 174.900 0.088 0.000 1.279 69 G CA -0.384 44.771 45.100 0.092 0.000 0.987 69 G HN 0.147 nan 8.290 nan 0.000 0.589 70 S N -0.986 114.780 115.700 0.110 0.000 2.641 70 S HA 0.380 4.850 4.470 0.000 0.000 0.261 70 S C 0.275 174.957 174.600 0.136 0.000 1.257 70 S CA -0.266 58.003 58.200 0.116 0.000 0.983 70 S CB 0.982 64.264 63.200 0.138 0.000 0.990 70 S HN 0.630 nan 8.310 nan 0.000 0.572 71 Q N 1.001 120.886 119.800 0.142 0.000 2.364 71 Q HA 0.371 4.712 4.340 0.000 0.000 0.267 71 Q C -0.110 175.973 176.000 0.137 0.000 0.999 71 Q CA 0.191 56.068 55.803 0.123 0.000 0.886 71 Q CB 0.577 29.385 28.738 0.115 0.000 1.243 71 Q HN 0.859 nan 8.270 nan 0.000 0.415 72 S N 1.506 117.274 115.700 0.115 0.000 2.739 72 S HA 0.899 5.369 4.470 0.000 0.000 0.306 72 S C -0.406 174.259 174.600 0.108 0.000 1.115 72 S CA -0.559 57.710 58.200 0.115 0.000 0.985 72 S CB 1.929 65.190 63.200 0.101 0.000 1.133 72 S HN 0.584 nan 8.310 nan 0.000 0.541 73 S N -0.752 115.014 115.700 0.110 0.000 2.752 73 S HA 0.561 5.031 4.470 0.000 0.000 0.284 73 S C -0.793 173.876 174.600 0.115 0.000 1.189 73 S CA -0.927 57.340 58.200 0.112 0.000 0.835 73 S CB 0.451 63.723 63.200 0.121 0.000 1.192 73 S HN 1.101 nan 8.310 nan 0.000 0.506 74 I N 1.077 121.718 120.570 0.118 0.000 2.779 74 I HA 0.346 4.516 4.170 0.000 0.000 0.285 74 I C 1.260 177.485 176.117 0.180 0.000 1.134 74 I CA -0.116 61.260 61.300 0.126 0.000 1.398 74 I CB 0.516 38.583 38.000 0.111 0.000 1.404 74 I HN 0.894 nan 8.210 nan 0.000 0.587 75 Q N 3.930 123.842 119.800 0.187 0.000 2.137 75 Q HA 0.204 4.544 4.340 0.000 0.000 0.198 75 Q C 1.020 177.210 176.000 0.317 0.000 0.960 75 Q CA 0.974 56.947 55.803 0.284 0.000 0.847 75 Q CB -0.039 28.809 28.738 0.184 0.000 0.915 75 Q HN 1.132 nan 8.270 nan 0.000 0.448 76 G N 0.463 109.371 108.800 0.181 0.000 2.855 76 G HA2 -0.201 3.759 3.960 0.000 0.000 0.352 76 G HA3 -0.201 3.759 3.960 0.000 0.000 0.352 76 G C -2.280 172.628 174.900 0.015 0.000 1.415 76 G CA -0.184 44.970 45.100 0.090 0.000 0.871 76 G HN 0.322 nan 8.290 nan 0.000 0.543 77 P HA 0.243 nan 4.420 nan 0.000 0.268 77 P C 0.121 177.413 177.300 -0.013 0.000 1.329 77 P CA 0.646 63.660 63.100 -0.143 0.000 0.899 77 P CB 0.197 31.761 31.700 -0.226 0.000 1.378 78 Y N -1.298 118.956 120.300 -0.077 0.000 2.636 78 Y HA 0.317 4.867 4.550 0.000 0.000 0.260 78 Y C 0.667 176.325 175.900 -0.404 0.000 1.177 78 Y CA -2.483 55.465 58.100 -0.254 0.000 1.209 78 Y CB -0.919 37.210 38.460 -0.552 0.000 1.166 78 Y HN -0.156 nan 8.280 nan 0.000 0.531 79 F N 2.325 121.978 119.950 -0.495 0.000 2.563 79 F HA 0.355 4.882 4.527 0.000 0.000 0.363 79 F C -0.170 175.233 175.800 -0.662 0.000 1.123 79 F CA -0.379 56.958 58.000 -1.106 0.000 1.307 79 F CB 0.461 38.843 39.000 -1.030 0.000 1.115 79 F HN -0.180 nan 8.300 nan 0.000 0.592 80 I N 7.450 126.986 120.570 -1.724 0.000 2.478 80 I HA 0.252 4.422 4.170 0.000 0.000 0.287 80 I C -2.322 172.923 176.117 -1.454 0.000 1.042 80 I CA -2.088 58.441 61.300 -1.285 0.000 1.067 80 I CB 1.583 38.941 38.000 -1.070 0.000 1.233 80 I HN 0.402 nan 8.210 nan 0.000 0.431 81 P HA 0.245 nan 4.420 nan 0.000 0.270 81 P C 0.812 177.957 177.300 -0.257 0.000 1.223 81 P CA 0.454 63.265 63.100 -0.481 0.000 0.785 81 P CB 0.815 32.416 31.700 -0.165 0.000 0.923 82 G N -0.044 108.671 108.800 -0.142 0.000 2.157 82 G HA2 -0.131 3.830 3.960 0.000 0.000 0.248 82 G HA3 -0.131 3.830 3.960 0.000 0.000 0.248 82 G C 0.430 175.127 174.900 -0.338 0.000 0.979 82 G CA 0.006 45.029 45.100 -0.128 0.000 0.650 82 G HN 0.849 nan 8.290 nan 0.000 0.529 83 A N 1.321 123.987 122.820 -0.256 0.000 2.584 83 A HA 0.497 4.817 4.320 0.000 0.000 0.239 83 A C -0.788 176.573 177.584 -0.372 0.000 1.043 83 A CA 0.441 52.243 52.037 -0.392 0.000 0.756 83 A CB 0.096 19.059 19.000 -0.061 0.000 0.963 83 A HN 0.387 nan 8.150 nan 0.000 0.511 84 P HA 0.155 nan 4.420 nan 0.000 0.275 84 P C -0.523 176.693 177.300 -0.139 0.000 1.228 84 P CA -0.284 62.663 63.100 -0.255 0.000 0.786 84 P CB 0.602 32.157 31.700 -0.243 0.000 0.927 85 E N 1.917 122.062 120.200 -0.092 0.000 2.376 85 E HA 0.136 4.486 4.350 0.000 0.000 0.266 85 E C 0.227 176.820 176.600 -0.011 0.000 1.009 85 E CA -0.170 56.200 56.400 -0.051 0.000 0.902 85 E CB 0.381 30.070 29.700 -0.018 0.000 0.972 85 E HN 0.390 nan 8.360 nan 0.000 0.439 86 L N 1.543 122.772 121.223 0.011 0.000 2.469 86 L HA 0.253 4.593 4.340 0.000 0.000 0.253 86 L C 0.677 177.707 176.870 0.267 0.000 1.143 86 L CA -0.507 54.399 54.840 0.110 0.000 0.804 86 L CB 0.746 42.868 42.059 0.104 0.000 1.214 86 L HN 0.540 nan 8.230 nan 0.000 0.476 87 S N -0.172 115.676 115.700 0.246 0.000 2.513 87 S HA 0.565 5.036 4.470 0.000 0.000 0.299 87 S C -0.457 174.145 174.600 0.003 0.000 1.087 87 S CA -0.924 57.355 58.200 0.132 0.000 1.012 87 S CB 1.585 64.818 63.200 0.054 0.000 1.044 87 S HN 0.308 nan 8.310 nan 0.000 0.485 88 I N 3.194 123.614 120.570 -0.251 0.000 2.710 88 I HA 0.177 4.347 4.170 0.000 0.000 0.286 88 I C -1.602 174.436 176.117 -0.131 0.000 1.181 88 I CA -1.279 59.799 61.300 -0.370 0.000 1.430 88 I CB -0.459 37.324 38.000 -0.362 0.000 1.367 88 I HN 0.603 nan 8.210 nan 0.000 0.577 89 P HA 0.148 nan 4.420 nan 0.000 0.282 89 P C -0.938 176.389 177.300 0.045 0.000 1.274 89 P CA -0.324 62.738 63.100 -0.064 0.000 0.770 89 P CB 0.204 31.908 31.700 0.006 0.000 0.867 90 Y N 1.424 121.783 120.300 0.098 0.000 2.802 90 Y HA 0.091 4.641 4.550 -0.000 0.000 0.333 90 Y C 1.140 177.098 175.900 0.097 0.000 1.244 90 Y CA 0.756 58.913 58.100 0.095 0.000 1.558 90 Y CB -0.242 38.298 38.460 0.134 0.000 1.233 90 Y HN 0.260 nan 8.280 nan 0.000 0.547 91 T N 5.636 120.331 114.554 0.236 0.000 2.949 91 T HA 0.286 4.636 4.350 0.000 0.000 0.300 91 T C -0.021 174.726 174.700 0.078 0.000 0.988 91 T CA -0.978 61.205 62.100 0.139 0.000 0.993 91 T CB 0.613 69.534 68.868 0.089 0.000 0.984 91 T HN 0.294 nan 8.240 nan 0.000 0.442 92 M N 3.568 123.210 119.600 0.071 0.000 2.245 92 M HA 0.152 4.632 4.480 0.000 0.000 0.335 92 M C -2.267 173.958 176.300 -0.124 0.000 1.155 92 M CA -2.496 52.809 55.300 0.008 0.000 1.055 92 M CB -0.696 31.970 32.600 0.110 0.000 1.670 92 M HN 0.198 nan 8.290 nan 0.000 0.447 93 P HA 0.160 nan 4.420 nan 0.000 0.261 93 P C -0.756 176.265 177.300 -0.466 0.000 1.203 93 P CA 0.662 63.640 63.100 -0.204 0.000 0.767 93 P CB 0.303 31.944 31.700 -0.098 0.000 0.785 94 M N 2.686 122.068 119.600 -0.364 0.000 2.484 94 M HA 0.383 4.863 4.480 0.000 0.000 0.289 94 M C 0.253 176.436 176.300 -0.195 0.000 1.206 94 M CA -0.828 54.224 55.300 -0.414 0.000 0.892 94 M CB 2.991 35.394 32.600 -0.329 0.000 1.712 94 M HN 0.127 nan 8.290 nan 0.000 0.462 95 R N 0.966 121.381 120.500 -0.142 0.000 2.707 95 R HA 0.066 4.406 4.340 0.000 0.000 0.270 95 R C 1.054 177.329 176.300 -0.040 0.000 1.083 95 R CA -0.142 55.916 56.100 -0.071 0.000 1.182 95 R CB 0.481 30.755 30.300 -0.043 0.000 1.084 95 R HN 0.750 nan 8.270 nan 0.000 0.528 96 D N 0.732 121.117 120.400 -0.025 0.000 2.178 96 D HA -0.174 4.466 4.640 0.000 0.000 0.201 96 D C 0.223 176.524 176.300 0.002 0.000 0.980 96 D CA 1.210 55.203 54.000 -0.011 0.000 0.842 96 D CB -0.071 40.724 40.800 -0.009 0.000 0.948 96 D HN 0.598 nan 8.370 nan 0.000 0.472 97 D N 0.250 120.653 120.400 0.005 0.000 2.491 97 D HA 0.079 4.719 4.640 0.000 0.000 0.228 97 D C 0.017 176.335 176.300 0.031 0.000 1.183 97 D CA -0.574 53.436 54.000 0.017 0.000 0.827 97 D CB -0.525 40.283 40.800 0.014 0.000 0.989 97 D HN 0.011 nan 8.370 nan 0.000 0.494 98 E N 0.771 120.992 120.200 0.034 0.000 2.694 98 E HA 0.005 4.355 4.350 0.000 0.000 0.250 98 E C -0.361 176.294 176.600 0.092 0.000 0.963 98 E CA 0.176 56.618 56.400 0.071 0.000 0.949 98 E CB 0.295 30.041 29.700 0.076 0.000 0.911 98 E HN 0.019 nan 8.360 nan 0.000 0.500 99 S N 2.331 118.087 115.700 0.093 0.000 2.585 99 S HA 0.661 5.131 4.470 0.000 0.000 0.273 99 S C 0.194 174.849 174.600 0.092 0.000 1.339 99 S CA 0.198 58.444 58.200 0.078 0.000 1.028 99 S CB 1.074 64.310 63.200 0.060 0.000 0.906 99 S HN 0.865 nan 8.310 nan 0.000 0.528 100 G N 1.852 110.696 108.800 0.074 0.000 2.357 100 G HA2 0.058 4.018 3.960 0.000 0.000 0.643 100 G HA3 0.058 4.018 3.960 0.000 0.000 0.643 100 G C -2.039 172.917 174.900 0.093 0.000 1.358 100 G CA -1.085 44.056 45.100 0.068 0.000 0.986 100 G HN 0.561 nan 8.290 nan 0.000 0.620 101 D N 0.889 121.357 120.400 0.113 0.000 2.351 101 D HA 0.470 5.110 4.640 0.000 0.000 0.251 101 D C 0.938 177.359 176.300 0.202 0.000 1.137 101 D CA 0.464 54.577 54.000 0.188 0.000 0.879 101 D CB 1.100 42.125 40.800 0.375 0.000 1.181 101 D HN 0.394 nan 8.370 nan 0.000 0.448 102 T N 2.033 116.700 114.554 0.188 0.000 2.916 102 T HA 0.234 4.584 4.350 0.000 0.000 0.303 102 T C 0.066 174.914 174.700 0.246 0.000 1.025 102 T CA -0.110 62.100 62.100 0.184 0.000 1.142 102 T CB 0.299 69.252 68.868 0.142 0.000 0.947 102 T HN 0.135 nan 8.240 nan 0.000 0.544 103 L N 5.322 126.675 121.223 0.217 0.000 2.381 103 L HA 0.581 4.921 4.340 0.000 0.000 0.274 103 L C -1.401 175.591 176.870 0.204 0.000 0.988 103 L CA -0.675 54.320 54.840 0.259 0.000 0.824 103 L CB 1.287 43.524 42.059 0.297 0.000 1.263 103 L HN 0.412 nan 8.230 nan 0.000 0.410 104 I N 5.424 126.078 120.570 0.141 0.000 2.339 104 I HA 0.306 4.476 4.170 0.000 0.000 0.290 104 I C -0.782 175.484 176.117 0.248 0.000 0.994 104 I CA -0.363 61.019 61.300 0.135 0.000 1.191 104 I CB 0.968 38.932 38.000 -0.059 0.000 1.343 104 I HN 0.545 nan 8.210 nan 0.000 0.458 105 F N 6.897 126.970 119.950 0.206 0.000 2.402 105 F HA 0.490 5.018 4.527 0.000 0.000 0.355 105 F C 0.211 176.100 175.800 0.147 0.000 1.123 105 F CA -0.598 57.544 58.000 0.236 0.000 1.021 105 F CB 0.784 40.026 39.000 0.402 0.000 1.160 105 F HN 0.354 nan 8.300 nan 0.000 0.451 106 R N 4.488 124.867 120.500 -0.201 0.000 2.229 106 R HA 0.503 4.843 4.340 0.000 0.000 0.332 106 R C -0.024 176.005 176.300 -0.452 0.000 0.989 106 R CA -0.709 55.261 56.100 -0.216 0.000 0.842 106 R CB 1.278 31.482 30.300 -0.160 0.000 1.119 106 R HN 0.853 nan 8.270 nan 0.000 0.456 107 G N 1.685 110.055 108.800 -0.718 0.000 2.400 107 G HA2 0.340 4.300 3.960 0.000 0.000 0.333 107 G HA3 0.340 4.300 3.960 0.000 0.000 0.333 107 G C -0.999 173.604 174.900 -0.496 0.000 1.143 107 G CA -0.298 44.311 45.100 -0.818 0.000 0.914 107 G HN 0.491 nan 8.290 nan 0.000 0.480 108 E N 0.058 120.176 120.200 -0.137 0.000 2.272 108 E HA 0.480 4.830 4.350 0.000 0.000 0.269 108 E C -1.532 175.169 176.600 0.169 0.000 0.877 108 E CA -0.765 55.630 56.400 -0.007 0.000 0.755 108 E CB 2.941 32.591 29.700 -0.083 0.000 1.192 108 E HN 0.405 nan 8.360 nan 0.000 0.422 109 V N 4.747 124.767 119.914 0.177 0.000 2.588 109 V HA 0.734 4.854 4.120 0.000 0.000 0.304 109 V C -0.961 175.160 176.094 0.044 0.000 1.042 109 V CA -0.344 62.050 62.300 0.156 0.000 0.877 109 V CB 1.440 33.367 31.823 0.175 0.000 0.996 109 V HN 0.479 nan 8.190 nan 0.000 0.425 110 V N 3.105 123.030 119.914 0.019 0.000 3.074 110 V HA 0.830 4.950 4.120 0.000 0.000 0.314 110 V C -0.445 175.637 176.094 -0.019 0.000 1.117 110 V CA -0.502 61.791 62.300 -0.012 0.000 1.014 110 V CB 1.913 33.729 31.823 -0.012 0.000 1.057 110 V HN 0.987 nan 8.190 nan 0.000 0.438 111 D N 1.023 121.421 120.400 -0.004 0.000 2.478 111 D HA 0.194 4.834 4.640 0.000 0.000 0.274 111 D C 1.047 177.390 176.300 0.073 0.000 1.234 111 D CA -0.125 53.913 54.000 0.063 0.000 1.069 111 D CB 0.323 41.219 40.800 0.160 0.000 1.113 111 D HN 0.716 nan 8.370 nan 0.000 0.571 112 Q N -1.182 118.680 119.800 0.103 0.000 2.500 112 Q HA -0.109 4.231 4.340 0.000 0.000 0.213 112 Q C 0.607 176.633 176.000 0.044 0.000 0.974 112 Q CA 1.063 56.906 55.803 0.067 0.000 0.918 112 Q CB -0.273 28.506 28.738 0.069 0.000 0.980 112 Q HN 0.420 nan 8.270 nan 0.000 0.505 113 E N 0.211 120.439 120.200 0.047 0.000 2.447 113 E HA 0.112 4.462 4.350 0.000 0.000 0.195 113 E C 0.963 177.572 176.600 0.016 0.000 1.028 113 E CA 0.778 57.196 56.400 0.030 0.000 0.876 113 E CB 0.499 30.221 29.700 0.036 0.000 0.885 113 E HN 0.565 nan 8.360 nan 0.000 0.500 114 G N -0.174 108.634 108.800 0.012 0.000 2.175 114 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 114 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 114 G C 0.448 175.347 174.900 -0.001 0.000 0.982 114 G CA 0.060 45.158 45.100 -0.004 0.000 0.641 114 G HN 0.511 nan 8.290 nan 0.000 0.527 115 A N 0.861 123.688 122.820 0.012 0.000 2.388 115 A HA 0.729 5.049 4.320 0.000 0.000 0.257 115 A C -1.687 175.901 177.584 0.006 0.000 1.095 115 A CA -0.861 51.184 52.037 0.014 0.000 0.791 115 A CB 0.509 19.526 19.000 0.029 0.000 1.029 115 A HN 0.177 nan 8.150 nan 0.000 0.489 116 P HA 0.395 nan 4.420 nan 0.000 0.274 116 P C -0.992 176.301 177.300 -0.011 0.000 1.231 116 P CA -0.082 63.019 63.100 0.001 0.000 0.790 116 P CB 0.557 32.264 31.700 0.012 0.000 0.951 117 L N 1.551 122.755 121.223 -0.032 0.000 2.325 117 L HA 0.628 4.968 4.340 0.000 0.000 0.281 117 L C 0.388 177.245 176.870 -0.022 0.000 1.004 117 L CA -0.867 53.925 54.840 -0.079 0.000 0.823 117 L CB 1.535 43.459 42.059 -0.225 0.000 1.236 117 L HN 0.377 nan 8.230 nan 0.000 0.415 118 A N 1.643 124.462 122.820 -0.001 0.000 2.286 118 A HA 0.405 4.725 4.320 0.000 0.000 0.286 118 A C 0.378 177.978 177.584 0.027 0.000 1.097 118 A CA -0.065 51.991 52.037 0.032 0.000 0.821 118 A CB 0.392 19.416 19.000 0.040 0.000 1.076 118 A HN 0.936 nan 8.150 nan 0.000 0.490 119 D N -0.859 119.571 120.400 0.050 0.000 2.945 119 D HA -0.140 4.500 4.640 0.000 0.000 0.225 119 D C -0.190 176.124 176.300 0.023 0.000 1.158 119 D CA 1.114 55.141 54.000 0.044 0.000 0.805 119 D CB -1.251 39.575 40.800 0.042 0.000 1.098 119 D HN 0.369 nan 8.370 nan 0.000 0.426 120 V N 0.545 120.466 119.914 0.011 0.000 2.655 120 V HA 0.174 4.294 4.120 0.000 0.000 0.300 120 V C 0.625 176.708 176.094 -0.018 0.000 1.044 120 V CA -0.247 62.043 62.300 -0.017 0.000 1.095 120 V CB 1.262 33.067 31.823 -0.030 0.000 0.952 120 V HN 0.194 nan 8.190 nan 0.000 0.485 121 L N 6.621 127.828 121.223 -0.027 0.000 2.264 121 L HA 0.581 4.921 4.340 0.000 0.000 0.289 121 L C -0.668 176.168 176.870 -0.056 0.000 1.044 121 L CA 0.198 55.014 54.840 -0.040 0.000 0.807 121 L CB 0.974 43.024 42.059 -0.015 0.000 1.192 121 L HN 0.500 nan 8.230 nan 0.000 0.425 122 L N 4.986 126.153 121.223 -0.094 0.000 2.333 122 L HA 0.508 4.848 4.340 0.000 0.000 0.280 122 L C -0.443 176.420 176.870 -0.012 0.000 1.004 122 L CA -0.232 54.577 54.840 -0.051 0.000 0.820 122 L CB 1.649 43.640 42.059 -0.112 0.000 1.247 122 L HN 0.485 nan 8.230 nan 0.000 0.416 123 D N 4.007 124.464 120.400 0.096 0.000 2.280 123 D HA 0.375 5.015 4.640 0.000 0.000 0.236 123 D C -1.014 175.419 176.300 0.222 0.000 1.082 123 D CA -0.187 53.913 54.000 0.167 0.000 0.834 123 D CB 1.531 42.495 40.800 0.272 0.000 1.100 123 D HN 0.253 nan 8.370 nan 0.000 0.486 124 M N 4.661 124.297 119.600 0.060 0.000 2.393 124 M HA 0.458 4.938 4.480 0.000 0.000 0.316 124 M C -1.741 174.672 176.300 0.189 0.000 1.087 124 M CA -0.753 54.414 55.300 -0.223 0.000 0.937 124 M CB 1.978 34.095 32.600 -0.804 0.000 1.668 124 M HN 0.508 nan 8.290 nan 0.000 0.438 125 W N 4.292 125.538 121.300 -0.090 0.000 3.107 125 W HA 0.715 5.375 4.660 0.000 0.000 0.331 125 W C -1.797 174.836 176.519 0.189 0.000 1.204 125 W CA -0.691 56.712 57.345 0.098 0.000 1.184 125 W CB 0.689 30.249 29.460 0.168 0.000 1.421 125 W HN 0.797 nan 8.180 nan 0.000 0.544 126 Q N 1.886 121.839 119.800 0.255 0.000 2.522 126 Q HA 0.744 5.084 4.340 0.000 0.000 0.285 126 Q C -1.260 174.475 176.000 -0.442 0.000 0.982 126 Q CA -1.175 54.582 55.803 -0.077 0.000 0.805 126 Q CB 1.674 30.265 28.738 -0.246 0.000 1.457 126 Q HN 0.907 nan 8.270 nan 0.000 0.394 127 A N 1.157 123.412 122.820 -0.941 0.000 2.296 127 A HA 0.441 4.761 4.320 0.000 0.000 0.264 127 A C -0.178 176.927 177.584 -0.798 0.000 1.097 127 A CA 0.252 51.641 52.037 -1.081 0.000 0.811 127 A CB 0.028 18.450 19.000 -0.964 0.000 1.072 127 A HN 0.874 nan 8.150 nan 0.000 0.495 128 D N -0.430 119.627 120.400 -0.571 0.000 2.425 128 D HA 0.397 5.038 4.640 0.000 0.000 0.274 128 D C 0.877 176.988 176.300 -0.314 0.000 1.242 128 D CA 0.188 53.874 54.000 -0.523 0.000 1.060 128 D CB 0.259 41.051 40.800 -0.014 0.000 1.112 128 D HN 0.436 nan 8.370 nan 0.000 0.561 129 A N -1.304 121.426 122.820 -0.151 0.000 2.235 129 A HA 0.366 4.686 4.320 0.000 0.000 0.208 129 A C 1.640 179.217 177.584 -0.013 0.000 1.172 129 A CA 0.990 52.982 52.037 -0.074 0.000 0.786 129 A CB -0.778 18.212 19.000 -0.016 0.000 0.804 129 A HN 0.602 nan 8.150 nan 0.000 0.479 130 A N -1.716 121.102 122.820 -0.005 0.000 2.430 130 A HA 0.470 4.790 4.320 0.000 0.000 0.243 130 A C 1.496 179.118 177.584 0.063 0.000 1.254 130 A CA 0.817 52.880 52.037 0.042 0.000 0.914 130 A CB -0.618 18.406 19.000 0.040 0.000 0.998 130 A HN 1.704 nan 8.150 nan 0.000 0.515 131 G N -0.131 108.679 108.800 0.016 0.000 2.160 131 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 131 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 131 G C -0.349 174.519 174.900 -0.053 0.000 1.022 131 G CA 0.330 45.468 45.100 0.064 0.000 0.741 131 G HN 0.470 nan 8.290 nan 0.000 0.508 132 E N -0.904 119.207 120.200 -0.148 0.000 2.227 132 E HA 0.618 4.968 4.350 0.000 0.000 0.268 132 E C -0.759 175.693 176.600 -0.247 0.000 0.907 132 E CA -0.766 55.553 56.400 -0.136 0.000 0.786 132 E CB 1.471 31.142 29.700 -0.048 0.000 1.191 132 E HN 0.264 nan 8.360 nan 0.000 0.411 133 Y N 0.342 120.543 120.300 -0.166 0.000 2.387 133 Y HA 0.132 4.682 4.550 0.000 0.000 0.336 133 Y C 1.084 176.923 175.900 -0.102 0.000 1.067 133 Y CA -0.584 57.446 58.100 -0.116 0.000 1.114 133 Y CB 1.490 39.829 38.460 -0.202 0.000 1.208 133 Y HN 0.390 nan 8.280 nan 0.000 0.458 134 S N 1.269 117.044 115.700 0.125 0.000 2.576 134 S HA 0.139 4.609 4.470 0.000 0.000 0.272 134 S C 0.306 174.912 174.600 0.011 0.000 1.352 134 S CA -0.128 58.040 58.200 -0.054 0.000 1.021 134 S CB 0.142 63.251 63.200 -0.152 0.000 0.887 134 S HN 0.791 nan 8.310 nan 0.000 0.542 135 F N -1.767 118.074 119.950 -0.182 0.000 2.571 135 F HA -0.318 4.209 4.527 0.001 0.000 0.671 135 F C 1.631 177.311 175.800 -0.199 0.000 0.488 135 F CA 1.615 59.486 58.000 -0.216 0.000 0.731 135 F CB -1.706 37.124 39.000 -0.283 0.000 1.619 135 F HN 0.467 nan 8.300 nan 0.000 0.262 136 I N -0.211 120.324 120.570 -0.057 0.000 2.163 136 I HA -0.191 3.980 4.170 0.000 0.000 0.243 136 I C 1.244 177.274 176.117 -0.146 0.000 1.085 136 I CA 1.867 63.034 61.300 -0.223 0.000 1.347 136 I CB -1.231 36.408 38.000 -0.602 0.000 1.044 136 I HN 0.333 nan 8.210 nan 0.000 0.408 137 N N 3.087 121.719 118.700 -0.115 0.000 2.527 137 N HA 0.131 4.871 4.740 0.000 0.000 0.236 137 N C -1.869 173.577 175.510 -0.107 0.000 0.999 137 N CA -1.935 51.062 53.050 -0.089 0.000 0.935 137 N CB 1.691 40.139 38.487 -0.066 0.000 1.132 137 N HN 0.029 nan 8.380 nan 0.000 0.511 138 P HA -0.026 nan 4.420 nan 0.000 0.237 138 P C 0.873 178.098 177.300 -0.124 0.000 1.178 138 P CA 0.772 63.797 63.100 -0.126 0.000 0.766 138 P CB 0.077 31.727 31.700 -0.084 0.000 0.876 139 T N -3.407 111.090 114.554 -0.094 0.000 3.055 139 T HA 0.051 4.402 4.350 0.000 0.000 0.265 139 T C 0.893 175.537 174.700 -0.093 0.000 1.111 139 T CA -0.012 62.039 62.100 -0.082 0.000 1.118 139 T CB -0.539 68.297 68.868 -0.053 0.000 0.909 139 T HN -0.152 nan 8.240 nan 0.000 0.501 140 L N 3.179 124.336 121.223 -0.111 0.000 2.452 140 L HA 0.399 4.739 4.340 0.000 0.000 0.267 140 L C -1.971 174.790 176.870 -0.181 0.000 1.188 140 L CA -2.290 52.482 54.840 -0.113 0.000 0.821 140 L CB 0.153 42.156 42.059 -0.093 0.000 1.102 140 L HN 0.070 nan 8.230 nan 0.000 0.470 141 P HA 0.049 nan 4.420 nan 0.000 0.271 141 P C -0.952 176.156 177.300 -0.320 0.000 1.216 141 P CA -0.490 62.493 63.100 -0.195 0.000 0.776 141 P CB 0.370 31.995 31.700 -0.125 0.000 0.881 142 D N 1.881 122.013 120.400 -0.446 0.000 2.525 142 D HA -0.081 4.559 4.640 0.000 0.000 0.235 142 D C 0.487 176.583 176.300 -0.340 0.000 1.137 142 D CA 0.769 54.285 54.000 -0.808 0.000 0.868 142 D CB -0.300 40.099 40.800 -0.668 0.000 1.180 142 D HN 0.398 nan 8.370 nan 0.000 0.465 143 Y N -1.878 118.320 120.300 -0.170 0.000 4.798 143 Y HA -0.275 4.275 4.550 0.000 0.000 0.237 143 Y C 0.678 176.579 175.900 0.001 0.000 1.017 143 Y CA -0.133 58.024 58.100 0.096 0.000 2.010 143 Y CB -1.931 36.586 38.460 0.094 0.000 1.582 143 Y HN 0.368 nan 8.280 nan 0.000 0.621 144 L N 0.764 121.995 121.223 0.013 0.000 2.578 144 L HA 0.109 4.450 4.340 0.000 0.000 0.279 144 L C 0.794 177.747 176.870 0.139 0.000 1.227 144 L CA 0.802 55.624 54.840 -0.031 0.000 0.900 144 L CB -0.393 41.643 42.059 -0.038 0.000 1.144 144 L HN 0.260 nan 8.230 nan 0.000 0.496 145 F N 2.844 122.834 119.950 0.067 0.000 3.091 145 F HA -0.285 4.242 4.527 -0.000 0.000 0.288 145 F C 0.599 176.480 175.800 0.135 0.000 0.907 145 F CA 0.670 58.708 58.000 0.065 0.000 1.028 145 F CB -0.980 38.029 39.000 0.015 0.000 1.022 145 F HN 0.569 nan 8.300 nan 0.000 0.665 146 R N -0.038 120.625 120.500 0.270 0.000 2.538 146 R HA 0.757 5.097 4.340 0.000 0.000 0.292 146 R C 0.098 176.490 176.300 0.154 0.000 1.008 146 R CA -0.383 55.886 56.100 0.283 0.000 0.896 146 R CB 2.219 32.752 30.300 0.388 0.000 1.187 146 R HN 0.184 nan 8.270 nan 0.000 0.440 147 G N 1.754 110.602 108.800 0.080 0.000 2.576 147 G HA2 0.372 4.332 3.960 0.000 0.000 0.290 147 G HA3 0.372 4.332 3.960 0.000 0.000 0.290 147 G C -1.618 173.247 174.900 -0.059 0.000 1.442 147 G CA -0.792 44.296 45.100 -0.020 0.000 0.792 147 G HN 0.272 nan 8.290 nan 0.000 0.491 148 K N -0.103 120.233 120.400 -0.106 0.000 2.259 148 K HA 0.747 5.067 4.320 0.000 0.000 0.252 148 K C -0.265 176.175 176.600 -0.267 0.000 0.936 148 K CA -0.708 55.497 56.287 -0.137 0.000 0.810 148 K CB 2.516 34.965 32.500 -0.085 0.000 1.143 148 K HN 0.644 nan 8.250 nan 0.000 0.427 149 I N -2.024 118.314 120.570 -0.386 0.000 3.264 149 I HA 0.609 4.779 4.170 0.000 0.000 0.315 149 I C -1.191 174.686 176.117 -0.399 0.000 1.154 149 I CA -1.342 59.537 61.300 -0.702 0.000 0.962 149 I CB 2.333 39.592 38.000 -1.234 0.000 1.265 149 I HN 0.426 nan 8.210 nan 0.000 0.463 150 R N 0.850 121.206 120.500 -0.239 0.000 2.750 150 R HA 0.518 4.858 4.340 0.000 0.000 0.281 150 R C -0.800 175.594 176.300 0.158 0.000 0.972 150 R CA -0.727 55.379 56.100 0.010 0.000 0.912 150 R CB 2.460 32.826 30.300 0.110 0.000 1.187 150 R HN 0.872 nan 8.270 nan 0.000 0.464 151 T N -0.884 113.767 114.554 0.162 0.000 2.918 151 T HA 0.114 4.464 4.350 0.000 0.000 0.302 151 T C 0.355 175.178 174.700 0.205 0.000 1.045 151 T CA -0.840 61.417 62.100 0.262 0.000 1.114 151 T CB 0.728 69.721 68.868 0.208 0.000 0.965 151 T HN 0.294 nan 8.240 nan 0.000 0.540 152 D N 1.412 121.939 120.400 0.212 0.000 2.341 152 D HA 0.056 4.697 4.640 0.000 0.000 0.235 152 D C 1.430 177.787 176.300 0.095 0.000 1.265 152 D CA -0.245 53.838 54.000 0.139 0.000 0.888 152 D CB 0.486 41.359 40.800 0.123 0.000 1.192 152 D HN 0.765 nan 8.370 nan 0.000 0.462 153 E N -0.048 120.194 120.200 0.071 0.000 2.265 153 E HA -0.148 4.202 4.350 0.000 0.000 0.196 153 E C 0.646 177.274 176.600 0.046 0.000 0.996 153 E CA 1.027 57.459 56.400 0.052 0.000 0.832 153 E CB -0.308 29.417 29.700 0.042 0.000 0.756 153 E HN 0.304 nan 8.360 nan 0.000 0.491 154 N N -0.120 118.612 118.700 0.052 0.000 2.268 154 N HA 0.199 4.939 4.740 0.000 0.000 0.204 154 N C 0.529 176.068 175.510 0.048 0.000 1.124 154 N CA 0.548 53.623 53.050 0.042 0.000 0.838 154 N CB 1.013 39.521 38.487 0.035 0.000 0.994 154 N HN 0.289 nan 8.380 nan 0.000 0.489 155 G N 0.540 109.381 108.800 0.069 0.000 2.168 155 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 155 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 155 G C 0.117 175.093 174.900 0.127 0.000 0.997 155 G CA 0.176 45.327 45.100 0.085 0.000 0.708 155 G HN 0.319 nan 8.290 nan 0.000 0.520 156 R N -1.029 119.555 120.500 0.139 0.000 2.832 156 R HA 0.823 5.163 4.340 0.000 0.000 0.271 156 R C -0.143 176.334 176.300 0.295 0.000 0.996 156 R CA -0.500 55.672 56.100 0.119 0.000 0.977 156 R CB 1.244 31.569 30.300 0.042 0.000 1.168 156 R HN 0.538 nan 8.270 nan 0.000 0.482 157 F N -2.528 117.554 119.950 0.219 0.000 2.686 157 F HA 0.580 5.107 4.527 0.000 0.000 0.311 157 F C -1.260 174.725 175.800 0.309 0.000 1.128 157 F CA -0.885 57.296 58.000 0.302 0.000 0.946 157 F CB 1.950 41.173 39.000 0.371 0.000 1.336 157 F HN 0.186 nan 8.300 nan 0.000 0.457 158 T N 3.124 118.021 114.554 0.571 0.000 2.841 158 T HA 0.634 4.984 4.350 0.000 0.000 0.285 158 T C -1.726 173.354 174.700 0.635 0.000 0.991 158 T CA -0.408 61.958 62.100 0.443 0.000 0.966 158 T CB 1.488 70.504 68.868 0.245 0.000 0.962 158 T HN 0.765 nan 8.240 nan 0.000 0.438 159 L N 3.410 125.024 121.223 0.651 0.000 2.362 159 L HA 0.689 5.029 4.340 0.000 0.000 0.275 159 L C -0.288 176.817 176.870 0.391 0.000 0.998 159 L CA -0.760 54.403 54.840 0.539 0.000 0.820 159 L CB 1.585 43.978 42.059 0.556 0.000 1.270 159 L HN 0.580 nan 8.230 nan 0.000 0.415 160 R N 3.225 123.895 120.500 0.283 0.000 2.254 160 R HA 0.692 5.032 4.340 0.000 0.000 0.318 160 R C -0.593 175.836 176.300 0.214 0.000 1.031 160 R CA 0.130 56.357 56.100 0.212 0.000 0.905 160 R CB 1.148 31.534 30.300 0.144 0.000 1.050 160 R HN 0.867 nan 8.270 nan 0.000 0.456 161 T N 3.046 117.742 114.554 0.236 0.000 2.598 161 T HA 0.536 4.886 4.350 0.000 0.000 0.289 161 T C -1.364 173.500 174.700 0.273 0.000 1.056 161 T CA -0.593 61.677 62.100 0.284 0.000 1.088 161 T CB 0.558 69.605 68.868 0.299 0.000 1.519 161 T HN 0.527 nan 8.240 nan 0.000 0.488 162 I N -0.354 120.396 120.570 0.301 0.000 2.846 162 I HA 0.798 4.968 4.170 0.000 0.000 0.307 162 I C -0.466 175.671 176.117 0.032 0.000 1.053 162 I CA -1.117 60.286 61.300 0.171 0.000 1.050 162 I CB 1.436 39.548 38.000 0.186 0.000 1.239 162 I HN 0.304 nan 8.210 nan 0.000 0.439 163 V N 5.144 125.040 119.914 -0.030 0.000 2.485 163 V HA 0.212 4.332 4.120 0.000 0.000 0.287 163 V C -1.785 174.154 176.094 -0.258 0.000 1.022 163 V CA -0.891 61.266 62.300 -0.238 0.000 1.067 163 V CB -0.311 31.254 31.823 -0.430 0.000 0.967 163 V HN 0.739 nan 8.190 nan 0.000 0.479 164 P HA 0.224 nan 4.420 nan 0.000 0.269 164 P C -0.330 176.873 177.300 -0.162 0.000 1.215 164 P CA -0.142 62.800 63.100 -0.264 0.000 0.780 164 P CB 0.827 32.384 31.700 -0.239 0.000 0.898 165 A N 4.191 126.954 122.820 -0.094 0.000 2.332 165 A HA 0.520 4.840 4.320 0.000 0.000 0.258 165 A C -2.172 175.515 177.584 0.172 0.000 1.087 165 A CA -1.591 50.465 52.037 0.033 0.000 0.802 165 A CB -1.230 17.814 19.000 0.074 0.000 1.042 165 A HN 0.397 nan 8.150 nan 0.000 0.489 166 P HA 0.276 nan 4.420 nan 0.000 0.269 166 P C -1.127 176.533 177.300 0.601 0.000 1.217 166 P CA 0.721 64.083 63.100 0.435 0.000 0.783 166 P CB 0.110 32.113 31.700 0.505 0.000 0.898 167 Y N -2.198 118.399 120.300 0.496 0.000 2.553 167 Y HA 0.625 5.176 4.550 0.000 0.000 0.347 167 Y C -0.618 175.286 175.900 0.007 0.000 1.019 167 Y CA -1.433 56.841 58.100 0.290 0.000 1.032 167 Y CB 1.319 39.924 38.460 0.242 0.000 1.284 167 Y HN 0.240 nan 8.280 nan 0.000 0.466 168 E N 2.611 122.659 120.200 -0.253 0.000 2.175 168 E HA 0.364 4.714 4.350 0.000 0.000 0.278 168 E C -0.701 175.793 176.600 -0.176 0.000 0.969 168 E CA -1.103 54.853 56.400 -0.739 0.000 0.796 168 E CB 1.124 30.084 29.700 -1.233 0.000 1.104 168 E HN 0.584 nan 8.360 nan 0.000 0.395 169 I N 5.315 125.796 120.570 -0.149 0.000 2.741 169 I HA -0.003 4.168 4.170 0.000 0.000 0.288 169 I C -2.034 174.068 176.117 -0.024 0.000 1.192 169 I CA -2.236 59.068 61.300 0.006 0.000 1.426 169 I CB -0.645 37.348 38.000 -0.011 0.000 1.367 169 I HN 0.291 nan 8.210 nan 0.000 0.563 170 P HA -0.003 nan 4.420 nan 0.000 0.263 170 P C 0.769 178.074 177.300 0.009 0.000 1.195 170 P CA -0.050 63.060 63.100 0.017 0.000 0.762 170 P CB 0.226 31.956 31.700 0.050 0.000 0.799 171 K N 1.875 122.267 120.400 -0.013 0.000 2.288 171 K HA -0.088 4.232 4.320 0.000 0.000 0.201 171 K C 0.908 177.521 176.600 0.021 0.000 1.048 171 K CA 1.328 57.616 56.287 0.001 0.000 0.956 171 K CB -1.153 31.343 32.500 -0.007 0.000 0.746 171 K HN 0.611 nan 8.250 nan 0.000 0.461 172 N N 0.839 119.549 118.700 0.017 0.000 2.327 172 N HA 0.196 4.936 4.740 0.000 0.000 0.231 172 N C 0.278 175.795 175.510 0.011 0.000 1.130 172 N CA 0.254 53.313 53.050 0.015 0.000 0.845 172 N CB 0.428 38.920 38.487 0.009 0.000 1.073 172 N HN 0.463 nan 8.380 nan 0.000 0.496 173 G N -0.002 108.811 108.800 0.021 0.000 2.818 173 G HA2 0.478 4.439 3.960 0.000 0.000 0.286 173 G HA3 0.478 4.439 3.960 0.000 0.000 0.286 173 G C -2.197 172.718 174.900 0.025 0.000 1.364 173 G CA -1.443 43.657 45.100 0.002 0.000 0.938 173 G HN -0.156 nan 8.290 nan 0.000 0.490 174 P HA -0.067 nan 4.420 nan 0.000 0.216 174 P C 1.961 179.443 177.300 0.302 0.000 1.153 174 P CA 1.861 64.945 63.100 -0.027 0.000 0.858 174 P CB 0.156 31.515 31.700 -0.567 0.000 0.789 175 T N -1.211 113.471 114.554 0.213 0.000 2.777 175 T HA -0.077 4.273 4.350 0.000 0.000 0.266 175 T C 2.041 176.932 174.700 0.317 0.000 1.040 175 T CA 1.722 64.065 62.100 0.405 0.000 1.141 175 T CB -1.320 67.769 68.868 0.368 0.000 0.868 175 T HN 0.176 nan 8.240 nan 0.000 0.444 176 G N 1.196 110.108 108.800 0.187 0.000 2.440 176 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 176 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 176 G C 1.831 176.799 174.900 0.113 0.000 1.154 176 G CA 0.931 46.102 45.100 0.118 0.000 0.767 176 G HN 0.577 nan 8.290 nan 0.000 0.552 177 A N 0.447 123.351 122.820 0.140 0.000 1.902 177 A HA 0.050 4.370 4.320 0.000 0.000 0.217 177 A C 2.354 179.960 177.584 0.036 0.000 1.181 177 A CA 1.728 53.831 52.037 0.110 0.000 0.623 177 A CB -0.442 18.653 19.000 0.158 0.000 0.818 177 A HN 0.490 nan 8.150 nan 0.000 0.443 178 L N -0.250 121.012 121.223 0.065 0.000 2.017 178 L HA -0.120 4.220 4.340 0.000 0.000 0.208 178 L C 2.262 179.030 176.870 -0.170 0.000 1.073 178 L CA 1.821 56.524 54.840 -0.228 0.000 0.745 178 L CB -0.596 41.256 42.059 -0.346 0.000 0.894 178 L HN 0.377 nan 8.230 nan 0.000 0.432 179 L N -0.436 120.824 121.223 0.061 0.000 2.042 179 L HA -0.197 4.143 4.340 0.000 0.000 0.210 179 L C 2.692 179.541 176.870 -0.035 0.000 1.076 179 L CA 1.334 56.244 54.840 0.117 0.000 0.749 179 L CB -0.948 41.258 42.059 0.245 0.000 0.893 179 L HN 0.408 nan 8.230 nan 0.000 0.432 180 A N -0.121 122.684 122.820 -0.025 0.000 1.877 180 A HA -0.172 4.148 4.320 0.000 0.000 0.216 180 A C 2.515 180.027 177.584 -0.121 0.000 1.186 180 A CA 1.725 53.738 52.037 -0.041 0.000 0.620 180 A CB -0.817 18.178 19.000 -0.008 0.000 0.822 180 A HN 0.392 nan 8.150 nan 0.000 0.443 181 A N -0.496 122.216 122.820 -0.179 0.000 1.972 181 A HA 0.217 4.537 4.320 0.000 0.000 0.219 181 A C 2.261 179.638 177.584 -0.344 0.000 1.169 181 A CA 1.868 53.766 52.037 -0.232 0.000 0.635 181 A CB -0.666 18.177 19.000 -0.262 0.000 0.810 181 A HN 1.085 nan 8.150 nan 0.000 0.446 182 A N -1.845 120.649 122.820 -0.543 0.000 2.218 182 A HA 0.425 4.745 4.320 0.000 0.000 0.209 182 A C 1.738 178.897 177.584 -0.707 0.000 1.168 182 A CA 1.107 52.610 52.037 -0.890 0.000 0.804 182 A CB -0.837 17.020 19.000 -1.905 0.000 0.834 182 A HN 1.851 nan 8.150 nan 0.000 0.482 183 G N -1.915 106.679 108.800 -0.343 0.000 2.198 183 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 183 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 183 G C -0.292 174.680 174.900 0.121 0.000 1.025 183 G CA 0.329 45.379 45.100 -0.084 0.000 0.769 183 G HN 0.374 nan 8.290 nan 0.000 0.507 184 W N 1.426 122.736 121.300 0.017 0.000 2.496 184 W HA 0.538 5.199 4.660 0.000 0.000 0.327 184 W C 1.105 177.623 176.519 -0.002 0.000 1.086 184 W CA -1.493 55.843 57.345 -0.014 0.000 1.222 184 W CB 0.335 29.779 29.460 -0.027 0.000 1.304 184 W HN 0.425 nan 8.180 nan 0.000 0.547 185 H N 0.381 119.599 119.070 0.246 0.000 2.615 185 H HA 0.517 5.074 4.556 0.000 0.000 0.363 185 H C -0.023 175.306 175.328 0.001 0.000 1.148 185 H CA 0.067 56.182 56.048 0.112 0.000 1.401 185 H CB 1.221 31.031 29.762 0.080 0.000 1.461 185 H HN 0.459 nan 8.280 nan 0.000 0.588 186 A N 3.138 126.000 122.820 0.071 0.000 2.507 186 A HA 0.137 4.457 4.320 0.000 0.000 0.270 186 A C -0.670 176.722 177.584 -0.321 0.000 1.318 186 A CA -0.810 51.139 52.037 -0.148 0.000 0.924 186 A CB -0.453 18.418 19.000 -0.215 0.000 1.061 186 A HN 0.650 nan 8.150 nan 0.000 0.516 187 W N 0.545 121.754 121.300 -0.152 0.000 2.438 187 W HA 0.570 5.230 4.660 0.000 0.000 0.324 187 W C 0.477 176.769 176.519 -0.378 0.000 1.119 187 W CA -0.526 56.483 57.345 -0.560 0.000 1.221 187 W CB 0.893 29.265 29.460 -1.813 0.000 1.253 187 W HN 0.072 nan 8.180 nan 0.000 0.555 188 R N 3.624 124.064 120.500 -0.100 0.000 2.532 188 R HA 0.415 4.755 4.340 0.000 0.000 0.295 188 R C -2.257 174.138 176.300 0.159 0.000 0.968 188 R CA -1.850 54.204 56.100 -0.077 0.000 0.916 188 R CB 1.141 31.228 30.300 -0.354 0.000 1.124 188 R HN 0.127 nan 8.270 nan 0.000 0.463 189 P HA -0.003 nan 4.420 nan 0.000 0.271 189 P C -0.566 177.034 177.300 0.500 0.000 1.233 189 P CA -0.191 63.146 63.100 0.396 0.000 0.789 189 P CB 0.483 32.352 31.700 0.283 0.000 0.951 190 A N 2.329 125.415 122.820 0.444 0.000 2.498 190 A HA 0.321 4.641 4.320 0.000 0.000 0.239 190 A C 0.581 178.495 177.584 0.550 0.000 1.068 190 A CA 0.413 52.689 52.037 0.398 0.000 0.766 190 A CB -0.625 18.516 19.000 0.235 0.000 1.003 190 A HN 0.878 nan 8.150 nan 0.000 0.497 191 H N -0.285 118.945 119.070 0.267 0.000 3.037 191 H HA 0.564 5.120 4.556 0.000 0.000 0.336 191 H C -2.128 173.121 175.328 -0.132 0.000 1.323 191 H CA -1.131 54.891 56.048 -0.042 0.000 1.159 191 H CB 0.580 30.157 29.762 -0.308 0.000 1.882 191 H HN 0.496 nan 8.280 nan 0.000 0.535 192 L N 2.404 123.489 121.223 -0.230 0.000 2.333 192 L HA 0.369 4.709 4.340 0.000 0.000 0.280 192 L C -0.126 176.431 176.870 -0.522 0.000 1.004 192 L CA -0.751 53.887 54.840 -0.337 0.000 0.820 192 L CB 1.699 43.657 42.059 -0.167 0.000 1.247 192 L HN 0.513 nan 8.230 nan 0.000 0.416 193 H N 1.726 120.333 119.070 -0.771 0.000 2.467 193 H HA 0.331 4.887 4.556 0.000 0.000 0.331 193 H C -1.396 173.286 175.328 -1.077 0.000 1.120 193 H CA -0.180 55.262 56.048 -1.010 0.000 1.270 193 H CB 1.629 30.013 29.762 -2.297 0.000 1.466 193 H HN 0.480 nan 8.280 nan 0.000 0.504 194 W N 2.830 123.961 121.300 -0.281 0.000 2.998 194 W HA 0.492 5.151 4.660 -0.000 0.000 0.335 194 W C -0.655 175.894 176.519 0.050 0.000 1.110 194 W CA -0.487 56.806 57.345 -0.086 0.000 1.230 194 W CB 1.239 30.616 29.460 -0.139 0.000 1.405 194 W HN 0.289 nan 8.180 nan 0.000 0.493 195 I N 4.530 125.316 120.570 0.360 0.000 2.418 195 I HA 0.445 4.616 4.170 0.000 0.000 0.287 195 I C -0.527 175.652 176.117 0.103 0.000 1.008 195 I CA -0.842 60.575 61.300 0.194 0.000 1.104 195 I CB 1.026 39.076 38.000 0.084 0.000 1.264 195 I HN 0.243 nan 8.210 nan 0.000 0.438 196 I N 5.790 126.380 120.570 0.032 0.000 2.436 196 I HA 0.747 4.918 4.170 0.000 0.000 0.289 196 I C -0.197 175.912 176.117 -0.012 0.000 1.010 196 I CA -0.448 60.828 61.300 -0.041 0.000 1.098 196 I CB 1.965 39.866 38.000 -0.165 0.000 1.266 196 I HN 0.608 nan 8.210 nan 0.000 0.434 197 A N 6.172 128.985 122.820 -0.011 0.000 2.515 197 A HA 0.858 5.178 4.320 0.000 0.000 0.298 197 A C -1.134 176.462 177.584 0.020 0.000 1.059 197 A CA -0.668 51.380 52.037 0.018 0.000 0.698 197 A CB 2.282 21.294 19.000 0.021 0.000 1.289 197 A HN 0.686 nan 8.150 nan 0.000 0.404 198 K N 1.675 122.114 120.400 0.065 0.000 2.571 198 K HA 0.219 4.539 4.320 0.000 0.000 0.252 198 K C -0.958 175.758 176.600 0.193 0.000 0.956 198 K CA -0.379 55.962 56.287 0.091 0.000 0.822 198 K CB 1.663 34.166 32.500 0.006 0.000 1.286 198 K HN 0.876 nan 8.250 nan 0.000 0.439 199 E N 1.566 121.851 120.200 0.142 0.000 2.529 199 E HA -0.028 4.322 4.350 0.000 0.000 0.259 199 E C 0.615 177.321 176.600 0.176 0.000 0.966 199 E CA 2.272 58.748 56.400 0.126 0.000 0.937 199 E CB 0.360 30.106 29.700 0.077 0.000 0.923 199 E HN 0.904 nan 8.360 nan 0.000 0.468 200 G N 3.341 112.177 108.800 0.059 0.000 2.234 200 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 200 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 200 G C -0.505 174.150 174.900 -0.410 0.000 0.997 200 G CA 0.229 45.242 45.100 -0.146 0.000 0.623 200 G HN 0.513 nan 8.290 nan 0.000 0.514 201 Y N 0.829 121.140 120.300 0.018 0.000 2.549 201 Y HA 0.646 5.196 4.550 0.001 0.000 0.339 201 Y C 0.516 176.428 175.900 0.019 0.000 1.053 201 Y CA -1.133 56.979 58.100 0.021 0.000 1.105 201 Y CB 1.088 39.563 38.460 0.025 0.000 1.258 201 Y HN 0.101 nan 8.280 nan 0.000 0.478 202 E N 0.926 121.225 120.200 0.165 0.000 2.316 202 E HA 0.246 4.596 4.350 0.000 0.000 0.275 202 E C -0.555 176.113 176.600 0.113 0.000 1.029 202 E CA -0.288 56.175 56.400 0.104 0.000 0.871 202 E CB 0.839 30.586 29.700 0.078 0.000 1.022 202 E HN 0.529 nan 8.360 nan 0.000 0.418 203 S N 1.960 117.707 115.700 0.079 0.000 2.584 203 S HA 0.193 4.663 4.470 0.000 0.000 0.270 203 S C -0.311 174.328 174.600 0.064 0.000 1.346 203 S CA -0.503 57.734 58.200 0.062 0.000 1.018 203 S CB 0.466 63.689 63.200 0.037 0.000 0.899 203 S HN 0.323 nan 8.310 nan 0.000 0.542 204 L N 2.088 123.346 121.223 0.058 0.000 2.381 204 L HA 0.541 4.881 4.340 0.000 0.000 0.274 204 L C -0.586 176.336 176.870 0.085 0.000 0.988 204 L CA 0.063 54.950 54.840 0.078 0.000 0.824 204 L CB 1.775 43.889 42.059 0.093 0.000 1.263 204 L HN 0.553 nan 8.230 nan 0.000 0.410 205 T N 3.709 118.324 114.554 0.102 0.000 2.771 205 T HA 0.676 5.026 4.350 0.000 0.000 0.281 205 T C -0.434 174.356 174.700 0.149 0.000 0.982 205 T CA -0.212 61.969 62.100 0.135 0.000 0.978 205 T CB 1.148 70.087 68.868 0.118 0.000 0.930 205 T HN 0.788 nan 8.240 nan 0.000 0.447 206 T N 2.701 117.364 114.554 0.181 0.000 2.762 206 T HA 0.536 4.886 4.350 0.000 0.000 0.301 206 T C -1.835 172.939 174.700 0.122 0.000 1.299 206 T CA -0.618 61.575 62.100 0.156 0.000 1.005 206 T CB 1.795 70.768 68.868 0.175 0.000 1.377 206 T HN 0.548 nan 8.240 nan 0.000 0.504 207 Q N 1.090 120.885 119.800 -0.008 0.000 2.397 207 Q HA 0.660 5.000 4.340 0.000 0.000 0.275 207 Q C -1.412 174.345 176.000 -0.404 0.000 1.090 207 Q CA -0.812 54.835 55.803 -0.259 0.000 0.809 207 Q CB 2.770 31.200 28.738 -0.513 0.000 1.362 207 Q HN 0.489 nan 8.270 nan 0.000 0.431 208 L N 2.127 123.075 121.223 -0.457 0.000 2.362 208 L HA 0.581 4.921 4.340 0.000 0.000 0.275 208 L C -1.161 175.255 176.870 -0.757 0.000 0.998 208 L CA -0.719 53.811 54.840 -0.518 0.000 0.820 208 L CB 0.912 42.789 42.059 -0.304 0.000 1.270 208 L HN 0.601 nan 8.230 nan 0.000 0.415 209 Y N 1.128 121.220 120.300 -0.346 0.000 2.699 209 Y HA 0.596 5.146 4.550 0.000 0.000 0.326 209 Y C -0.620 174.912 175.900 -0.612 0.000 1.141 209 Y CA -0.761 57.130 58.100 -0.348 0.000 1.246 209 Y CB 1.226 39.626 38.460 -0.100 0.000 1.426 209 Y HN 0.190 nan 8.280 nan 0.000 0.559 210 F N 0.272 120.332 119.950 0.183 0.000 2.449 210 F HA 0.266 4.793 4.527 0.000 0.000 0.342 210 F C 0.070 175.887 175.800 0.027 0.000 1.127 210 F CA -1.278 56.758 58.000 0.060 0.000 0.975 210 F CB 1.280 40.281 39.000 0.002 0.000 1.146 210 F HN 0.405 nan 8.300 nan 0.000 0.444 211 E N 4.064 124.341 120.200 0.128 0.000 2.502 211 E HA -0.140 4.210 4.350 0.000 0.000 0.261 211 E C 0.775 177.401 176.600 0.044 0.000 0.974 211 E CA 0.446 56.882 56.400 0.059 0.000 0.936 211 E CB 0.222 29.942 29.700 0.034 0.000 0.926 211 E HN 0.890 nan 8.360 nan 0.000 0.459 212 N N 1.843 120.547 118.700 0.007 0.000 2.863 212 N HA -0.150 4.590 4.740 0.000 0.000 0.245 212 N C 0.027 175.509 175.510 -0.047 0.000 1.001 212 N CA 0.617 53.649 53.050 -0.029 0.000 0.901 212 N CB -1.118 37.347 38.487 -0.035 0.000 1.124 212 N HN 0.682 nan 8.380 nan 0.000 0.582 213 G N 1.006 109.809 108.800 0.004 0.000 2.544 213 G HA2 0.166 4.126 3.960 0.000 0.000 0.242 213 G HA3 0.166 4.126 3.960 0.000 0.000 0.242 213 G C -0.031 174.807 174.900 -0.103 0.000 1.247 213 G CA -0.122 44.972 45.100 -0.010 0.000 0.840 213 G HN 0.449 nan 8.290 nan 0.000 0.578 214 Q N 0.188 119.857 119.800 -0.217 0.000 2.315 214 Q HA 0.015 4.355 4.340 0.000 0.000 0.289 214 Q C -0.088 175.689 176.000 -0.372 0.000 1.044 214 Q CA 0.382 55.871 55.803 -0.523 0.000 0.920 214 Q CB 0.126 28.397 28.738 -0.778 0.000 1.214 214 Q HN 0.701 nan 8.270 nan 0.000 0.392 215 W N -0.164 121.049 121.300 -0.146 0.000 1.828 215 W HA -0.315 4.345 4.660 0.000 0.000 0.253 215 W C 1.487 177.963 176.519 -0.072 0.000 1.019 215 W CA 0.620 57.900 57.345 -0.108 0.000 0.447 215 W CB -2.345 27.071 29.460 -0.073 0.000 2.033 215 W HN 0.835 nan 8.180 nan 0.000 1.268 216 T N -2.985 111.597 114.554 0.047 0.000 2.962 216 T HA 0.066 4.416 4.350 0.000 0.000 0.270 216 T C 1.749 176.406 174.700 -0.071 0.000 1.088 216 T CA 1.352 63.429 62.100 -0.038 0.000 1.127 216 T CB -0.567 68.274 68.868 -0.044 0.000 0.883 216 T HN 0.415 nan 8.240 nan 0.000 0.493 217 G N 1.053 109.836 108.800 -0.028 0.000 2.985 217 G HA2 0.243 4.203 3.960 0.000 0.000 0.209 217 G HA3 0.243 4.203 3.960 0.000 0.000 0.209 217 G C 0.820 175.727 174.900 0.012 0.000 1.165 217 G CA 0.303 45.386 45.100 -0.028 0.000 0.776 217 G HN 0.705 nan 8.290 nan 0.000 0.541 218 S N 0.072 115.829 115.700 0.095 0.000 2.701 218 S HA 0.181 4.651 4.470 0.000 0.000 0.228 218 S C -0.830 173.878 174.600 0.179 0.000 0.948 218 S CA -0.729 57.563 58.200 0.154 0.000 1.129 218 S CB 0.508 63.927 63.200 0.365 0.000 1.352 218 S HN 0.047 nan 8.310 nan 0.000 0.446 219 D N 1.604 122.022 120.400 0.029 0.000 2.531 219 D HA -0.005 4.635 4.640 0.000 0.000 0.239 219 D C 1.299 177.515 176.300 -0.139 0.000 1.144 219 D CA 0.304 54.285 54.000 -0.031 0.000 0.869 219 D CB 1.325 42.024 40.800 -0.167 0.000 1.160 219 D HN 0.101 nan 8.370 nan 0.000 0.484 220 V N 4.160 123.986 119.914 -0.147 0.000 2.453 220 V HA -0.242 3.878 4.120 0.000 0.000 0.252 220 V C 1.810 177.669 176.094 -0.392 0.000 1.068 220 V CA 2.624 64.733 62.300 -0.318 0.000 1.070 220 V CB -0.438 31.215 31.823 -0.285 0.000 0.664 220 V HN 0.721 nan 8.190 nan 0.000 0.461 221 A N -0.978 121.650 122.820 -0.319 0.000 2.275 221 A HA 0.176 4.496 4.320 0.000 0.000 0.212 221 A C 0.977 178.367 177.584 -0.323 0.000 1.201 221 A CA 0.448 52.298 52.037 -0.311 0.000 0.843 221 A CB -0.377 18.498 19.000 -0.208 0.000 0.873 221 A HN 0.701 nan 8.150 nan 0.000 0.492 222 N N -1.511 116.960 118.700 -0.383 0.000 2.727 222 N HA -0.223 4.517 4.740 0.000 0.000 0.249 222 N C 0.613 175.930 175.510 -0.322 0.000 1.048 222 N CA 0.856 53.618 53.050 -0.479 0.000 0.714 222 N CB -1.060 36.858 38.487 -0.948 0.000 0.959 222 N HN 0.707 nan 8.380 nan 0.000 0.544 223 A N -1.116 121.585 122.820 -0.198 0.000 2.431 223 A HA 0.303 4.623 4.320 0.000 0.000 0.239 223 A C 0.766 178.305 177.584 -0.075 0.000 1.230 223 A CA -0.051 51.947 52.037 -0.064 0.000 0.928 223 A CB 0.828 19.834 19.000 0.010 0.000 1.006 223 A HN 0.070 nan 8.150 nan 0.000 0.520 224 V N 1.417 121.154 119.914 -0.296 0.000 2.614 224 V HA 0.237 4.357 4.120 0.000 0.000 0.291 224 V C 0.057 176.044 176.094 -0.178 0.000 1.049 224 V CA 0.119 62.133 62.300 -0.475 0.000 1.038 224 V CB 0.905 32.326 31.823 -0.671 0.000 0.980 224 V HN 0.417 nan 8.190 nan 0.000 0.481 225 K N 5.900 126.262 120.400 -0.065 0.000 2.375 225 K HA 0.442 4.762 4.320 0.000 0.000 0.249 225 K C -1.893 174.706 176.600 -0.003 0.000 0.942 225 K CA -1.771 54.508 56.287 -0.014 0.000 0.806 225 K CB 2.300 34.824 32.500 0.040 0.000 1.227 225 K HN 0.253 nan 8.250 nan 0.000 0.430 226 P HA -0.178 nan 4.420 nan 0.000 0.218 226 P C 0.163 177.478 177.300 0.026 0.000 1.148 226 P CA 1.436 64.534 63.100 -0.003 0.000 0.822 226 P CB 0.344 32.041 31.700 -0.006 0.000 0.784 227 E N -0.388 119.839 120.200 0.045 0.000 2.409 227 E HA -0.024 4.326 4.350 0.000 0.000 0.198 227 E C 1.624 178.290 176.600 0.111 0.000 1.024 227 E CA 0.610 57.055 56.400 0.075 0.000 0.861 227 E CB -0.647 29.103 29.700 0.083 0.000 0.788 227 E HN 0.334 nan 8.360 nan 0.000 0.521 228 L N 0.149 121.426 121.223 0.090 0.000 2.667 228 L HA 0.245 4.585 4.340 0.000 0.000 0.232 228 L C -0.077 176.827 176.870 0.058 0.000 1.138 228 L CA -0.274 54.602 54.840 0.059 0.000 0.921 228 L CB 0.193 42.359 42.059 0.178 0.000 1.180 228 L HN 0.036 nan 8.230 nan 0.000 0.487 229 L N 1.330 122.586 121.223 0.055 0.000 2.276 229 L HA 0.289 4.629 4.340 0.000 0.000 0.286 229 L C -0.434 176.426 176.870 -0.017 0.000 1.061 229 L CA -0.443 54.413 54.840 0.027 0.000 0.807 229 L CB 1.251 43.327 42.059 0.028 0.000 1.177 229 L HN -0.039 nan 8.230 nan 0.000 0.429 230 L N 2.566 123.738 121.223 -0.084 0.000 2.343 230 L HA 0.413 4.753 4.340 0.000 0.000 0.275 230 L C 0.280 177.156 176.870 0.010 0.000 1.056 230 L CA 0.245 55.043 54.840 -0.070 0.000 0.804 230 L CB 1.717 43.666 42.059 -0.183 0.000 1.203 230 L HN 0.535 nan 8.230 nan 0.000 0.440 231 S N 2.794 118.506 115.700 0.020 0.000 2.462 231 S HA 0.660 5.130 4.470 0.000 0.000 0.294 231 S C -0.710 173.932 174.600 0.070 0.000 1.144 231 S CA -0.568 57.657 58.200 0.041 0.000 1.088 231 S CB 0.451 63.663 63.200 0.019 0.000 1.009 231 S HN 0.340 nan 8.310 nan 0.000 0.484 232 L N 4.641 125.917 121.223 0.088 0.000 2.295 232 L HA 0.550 4.890 4.340 0.000 0.000 0.285 232 L C -0.267 176.707 176.870 0.174 0.000 1.035 232 L CA -0.075 54.838 54.840 0.122 0.000 0.806 232 L CB 1.548 43.593 42.059 -0.023 0.000 1.214 232 L HN 0.644 nan 8.230 nan 0.000 0.426 233 D N 2.641 123.179 120.400 0.229 0.000 2.217 233 D HA 0.492 5.133 4.640 0.000 0.000 0.243 233 D C 0.178 176.651 176.300 0.289 0.000 1.054 233 D CA -0.326 53.800 54.000 0.210 0.000 0.838 233 D CB 1.568 42.445 40.800 0.128 0.000 1.162 233 D HN 0.449 nan 8.370 nan 0.000 0.472 234 K N 0.652 121.161 120.400 0.182 0.000 2.144 234 K HA 0.856 5.176 4.320 0.000 0.000 0.270 234 K C 0.763 177.275 176.600 -0.147 0.000 1.005 234 K CA 0.221 56.483 56.287 -0.041 0.000 0.932 234 K CB -0.082 32.359 32.500 -0.098 0.000 1.021 234 K HN 1.180 nan 8.250 nan 0.000 0.462 242 H N -2.110 116.810 119.070 -0.251 0.000 2.933 242 H HA 0.808 5.364 4.556 0.000 0.000 0.310 242 H C -1.264 173.826 175.328 -0.396 0.000 1.351 242 H CA -1.581 54.321 56.048 -0.243 0.000 1.137 242 H CB 0.088 29.823 29.762 -0.045 0.000 1.853 242 H HN 0.467 nan 8.280 nan 0.000 0.539 243 F N -0.274 119.907 119.950 0.385 0.000 2.522 243 F HA 0.538 5.065 4.527 0.000 0.000 0.324 243 F C -0.030 175.950 175.800 0.300 0.000 1.077 243 F CA -0.463 57.705 58.000 0.280 0.000 0.944 243 F CB 2.423 41.511 39.000 0.146 0.000 1.175 243 F HN 0.805 nan 8.300 nan 0.000 0.468 244 E N 0.180 120.644 120.200 0.440 0.000 2.288 244 E HA 0.790 5.140 4.350 0.000 0.000 0.268 244 E C -1.362 175.345 176.600 0.178 0.000 0.885 244 E CA -0.729 55.825 56.400 0.258 0.000 0.767 244 E CB 1.965 31.798 29.700 0.221 0.000 1.220 244 E HN 0.731 nan 8.360 nan 0.000 0.427 245 T N 0.134 114.730 114.554 0.071 0.000 2.792 245 T HA 0.626 4.976 4.350 0.000 0.000 0.303 245 T C -1.434 173.096 174.700 -0.283 0.000 1.310 245 T CA -0.032 62.039 62.100 -0.048 0.000 1.007 245 T CB 2.013 70.896 68.868 0.024 0.000 1.335 245 T HN 0.819 nan 8.240 nan 0.000 0.504 246 S N 0.982 116.479 115.700 -0.338 0.000 2.546 246 S HA 0.793 5.264 4.470 0.000 0.000 0.274 246 S C -2.175 172.178 174.600 -0.412 0.000 1.121 246 S CA -0.491 57.447 58.200 -0.437 0.000 0.887 246 S CB 1.396 64.444 63.200 -0.252 0.000 1.094 246 S HN 0.674 nan 8.310 nan 0.000 0.474 247 Y N 2.093 121.999 120.300 -0.657 0.000 2.519 247 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 247 Y C -1.200 174.381 175.900 -0.532 0.000 1.089 247 Y CA -0.671 57.087 58.100 -0.570 0.000 1.025 247 Y CB 1.471 39.547 38.460 -0.640 0.000 1.318 247 Y HN 0.712 nan 8.280 nan 0.000 0.452 248 K N 5.604 125.350 120.400 -1.090 0.000 2.339 248 K HA 0.523 4.843 4.320 0.000 0.000 0.264 248 K C -1.934 174.190 176.600 -0.792 0.000 0.986 248 K CA -0.349 55.514 56.287 -0.705 0.000 0.866 248 K CB 0.515 32.750 32.500 -0.442 0.000 1.103 248 K HN 0.480 nan 8.250 nan 0.000 0.441 249 F N 1.702 121.561 119.950 -0.151 0.000 2.385 249 F HA 0.319 4.846 4.527 0.000 0.000 0.336 249 F C 0.550 176.323 175.800 -0.043 0.000 1.100 249 F CA -0.504 57.493 58.000 -0.005 0.000 1.116 249 F CB 1.927 40.968 39.000 0.069 0.000 1.166 249 F HN 0.309 nan 8.300 nan 0.000 0.511 250 T N 4.302 118.958 114.554 0.170 0.000 2.797 250 T HA 0.572 4.922 4.350 0.000 0.000 0.279 250 T C -0.879 173.889 174.700 0.113 0.000 0.991 250 T CA -0.520 61.639 62.100 0.098 0.000 0.979 250 T CB 1.240 70.138 68.868 0.050 0.000 0.943 250 T HN 0.114 nan 8.240 nan 0.000 0.444 251 L N 2.563 123.832 121.223 0.077 0.000 2.334 251 L HA 0.747 5.088 4.340 0.000 0.000 0.276 251 L C 0.635 177.629 176.870 0.206 0.000 1.014 251 L CA -0.329 54.576 54.840 0.109 0.000 0.815 251 L CB 1.561 43.627 42.059 0.012 0.000 1.268 251 L HN 0.832 nan 8.230 nan 0.000 0.428 252 G N 1.037 109.973 108.800 0.228 0.000 2.371 252 G HA2 0.442 4.402 3.960 0.000 0.000 0.326 252 G HA3 0.442 4.402 3.960 0.000 0.000 0.326 252 G C -0.610 174.413 174.900 0.205 0.000 1.127 252 G CA -0.420 44.807 45.100 0.212 0.000 0.885 252 G HN 0.335 nan 8.290 nan 0.000 0.477 253 K N 0.325 120.750 120.400 0.042 0.000 2.485 253 K HA 0.178 4.498 4.320 0.000 0.000 0.277 253 K C 0.976 177.487 176.600 -0.148 0.000 0.990 253 K CA -0.462 55.658 56.287 -0.279 0.000 0.994 253 K CB 1.183 33.527 32.500 -0.261 0.000 0.906 253 K HN 0.445 nan 8.250 nan 0.000 0.488 254 V N 0.000 119.804 119.914 -0.184 0.000 2.409 254 V HA 0.000 4.120 4.120 0.000 0.000 0.244 254 V CA 0.000 62.246 62.300 -0.089 0.000 1.235 254 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556