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 3o9z_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTRFALTGLA GYIAPRHLKA IKEVGGVLVA SLDPATNVGL VDSFFPEAEF DATA SEQUENCE FTEPEAFEAY LEDLRDRGEG VDYLSIASPN HLHYPQIRMA LRLGANALSE DATA SEQUENCE KPLVLWPEEI ARLKELEART GRRVYTVLQL RVHPSLLALK ERLGQEKGAK DATA SEQUENCE DVVLTYVTGR GKWYGKSWKV DEAKSGGLAT NIGIHFFDLL AWLFGRALHV DATA SEQUENCE EVHARTPTVN AGYLELEGAR VRWFLSIDPS FVPEPLRRQG KRTYRSIAVD DATA SEQUENCE GEEVEFSEGF TDLHTEVYRK TLAGEGFGLD EAAEAIRVAA LLRTLPLSQP DATA SEQUENCE SPENRHPFLG 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 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 T N 4.604 119.217 114.554 0.097 0.000 2.853 2 T HA 0.293 4.644 4.350 0.001 0.000 0.298 2 T C -0.035 174.682 174.700 0.027 0.000 0.978 2 T CA 0.111 62.227 62.100 0.026 0.000 1.152 2 T CB 0.103 68.976 68.868 0.009 0.000 0.914 2 T HN 0.558 nan 8.240 nan 0.000 0.539 3 R N 2.365 122.817 120.500 -0.080 0.000 2.229 3 R HA 0.470 4.811 4.340 0.001 0.000 0.328 3 R C -0.831 175.387 176.300 -0.137 0.000 1.009 3 R CA -0.329 55.756 56.100 -0.025 0.000 0.864 3 R CB 0.634 30.923 30.300 -0.018 0.000 1.085 3 R HN 0.469 nan 8.270 nan 0.000 0.453 4 F N 0.985 120.949 119.950 0.024 0.000 2.492 4 F HA 0.634 5.161 4.527 0.001 0.000 0.327 4 F C 0.421 176.252 175.800 0.053 0.000 1.079 4 F CA -0.726 57.313 58.000 0.064 0.000 0.967 4 F CB 1.910 40.935 39.000 0.041 0.000 1.169 4 F HN 0.479 nan 8.300 nan 0.000 0.472 5 A N 2.324 125.315 122.820 0.285 0.000 2.354 5 A HA 0.895 5.216 4.320 0.001 0.000 0.321 5 A C -1.936 175.850 177.584 0.337 0.000 1.125 5 A CA -0.695 51.522 52.037 0.301 0.000 0.799 5 A CB 1.649 20.791 19.000 0.236 0.000 1.293 5 A HN 0.725 nan 8.150 nan 0.000 0.452 6 L N 0.724 122.135 121.223 0.312 0.000 2.431 6 L HA 0.744 5.085 4.340 0.001 0.000 0.266 6 L C -0.009 176.888 176.870 0.044 0.000 0.978 6 L CA 0.175 55.115 54.840 0.166 0.000 0.822 6 L CB 2.385 44.501 42.059 0.096 0.000 1.310 6 L HN 0.914 nan 8.230 nan 0.000 0.409 7 T N 0.441 114.972 114.554 -0.038 0.000 2.855 7 T HA 0.686 5.036 4.350 0.001 0.000 0.281 7 T C 0.558 175.188 174.700 -0.116 0.000 1.007 7 T CA -0.019 61.986 62.100 -0.160 0.000 1.009 7 T CB 1.478 70.243 68.868 -0.172 0.000 0.983 7 T HN 1.781 nan 8.240 nan 0.000 0.455 8 G N 1.466 110.204 108.800 -0.103 0.000 2.140 8 G HA2 -0.207 3.753 3.960 0.001 0.000 0.211 8 G HA3 -0.207 3.753 3.960 0.001 0.000 0.211 8 G C 0.451 175.359 174.900 0.014 0.000 1.013 8 G CA 0.113 45.190 45.100 -0.039 0.000 0.705 8 G HN 1.029 nan 8.290 nan 0.000 0.508 9 L N 0.453 121.701 121.223 0.042 0.000 2.187 9 L HA 0.308 4.648 4.340 0.001 0.000 0.213 9 L C 2.641 179.555 176.870 0.074 0.000 1.100 9 L CA 3.201 58.087 54.840 0.077 0.000 0.765 9 L CB -0.306 41.853 42.059 0.167 0.000 0.904 9 L HN 0.817 nan 8.230 nan 0.000 0.437 10 A N -1.277 121.598 122.820 0.091 0.000 2.251 10 A HA 0.446 4.766 4.320 0.001 0.000 0.209 10 A C 1.305 178.939 177.584 0.084 0.000 1.187 10 A CA 0.421 52.503 52.037 0.075 0.000 0.823 10 A CB -0.951 18.101 19.000 0.086 0.000 0.846 10 A HN 0.459 nan 8.150 nan 0.000 0.486 11 G N -2.628 106.233 108.800 0.102 0.000 2.568 11 G HA2 0.333 4.293 3.960 0.001 0.000 0.293 11 G HA3 0.333 4.293 3.960 0.001 0.000 0.293 11 G C 0.519 175.512 174.900 0.155 0.000 1.347 11 G CA -0.034 45.162 45.100 0.161 0.000 1.039 11 G HN 0.257 nan 8.290 nan 0.000 0.523 12 Y N -0.543 119.823 120.300 0.110 0.000 2.181 12 Y HA -0.071 4.479 4.550 0.001 0.000 0.288 12 Y C 2.359 178.316 175.900 0.095 0.000 1.146 12 Y CA 1.856 60.005 58.100 0.082 0.000 1.164 12 Y CB 0.070 38.589 38.460 0.098 0.000 0.982 12 Y HN 0.240 nan 8.280 nan 0.000 0.515 13 I N 0.427 121.010 120.570 0.022 0.000 3.030 13 I HA 0.065 4.235 4.170 0.001 0.000 0.270 13 I C 2.334 178.458 176.117 0.011 0.000 1.211 13 I CA 1.056 62.320 61.300 -0.060 0.000 1.479 13 I CB -0.664 37.493 38.000 0.261 0.000 1.105 13 I HN 0.294 nan 8.210 nan 0.000 0.447 14 A N 1.636 124.477 122.820 0.034 0.000 1.927 14 A HA -0.151 4.169 4.320 0.001 0.000 0.220 14 A C -0.011 177.543 177.584 -0.050 0.000 1.185 14 A CA 2.068 54.122 52.037 0.029 0.000 0.639 14 A CB -2.182 16.818 19.000 -0.001 0.000 0.820 14 A HN 0.347 nan 8.150 nan 0.000 0.451 15 P HA -0.143 nan 4.420 nan 0.000 0.219 15 P C 1.564 178.703 177.300 -0.269 0.000 1.146 15 P CA 1.231 64.211 63.100 -0.201 0.000 0.808 15 P CB -0.108 31.513 31.700 -0.133 0.000 0.779 16 R N -1.521 118.820 120.500 -0.265 0.000 2.115 16 R HA -0.106 4.235 4.340 0.001 0.000 0.230 16 R C 2.345 178.400 176.300 -0.407 0.000 1.111 16 R CA 1.000 56.884 56.100 -0.360 0.000 0.976 16 R CB -0.406 29.548 30.300 -0.577 0.000 0.870 16 R HN 0.397 nan 8.270 nan 0.000 0.445 17 H N 0.197 119.103 119.070 -0.272 0.000 2.363 17 H HA -0.069 4.488 4.556 0.001 0.000 0.301 17 H C 2.215 177.268 175.328 -0.458 0.000 1.074 17 H CA 1.252 57.120 56.048 -0.300 0.000 1.354 17 H CB 0.057 29.783 29.762 -0.060 0.000 1.397 17 H HN 0.170 nan 8.280 nan 0.000 0.516 18 L N 0.773 121.792 121.223 -0.340 0.000 2.012 18 L HA -0.210 4.130 4.340 0.001 0.000 0.210 18 L C 2.728 179.219 176.870 -0.631 0.000 1.073 18 L CA 1.423 55.928 54.840 -0.559 0.000 0.748 18 L CB -0.374 41.059 42.059 -1.044 0.000 0.891 18 L HN 0.159 nan 8.230 nan 0.000 0.431 19 K N 0.327 120.370 120.400 -0.595 0.000 2.057 19 K HA -0.200 4.121 4.320 0.001 0.000 0.207 19 K C 2.173 178.623 176.600 -0.249 0.000 1.049 19 K CA 1.379 57.526 56.287 -0.232 0.000 0.931 19 K CB -0.116 32.313 32.500 -0.117 0.000 0.714 19 K HN 0.266 nan 8.250 nan 0.000 0.440 20 A N 1.359 123.906 122.820 -0.456 0.000 1.883 20 A HA -0.166 4.154 4.320 0.001 0.000 0.217 20 A C 2.114 179.331 177.584 -0.610 0.000 1.186 20 A CA 1.713 53.363 52.037 -0.644 0.000 0.624 20 A CB -0.661 17.582 19.000 -1.261 0.000 0.822 20 A HN 0.365 nan 8.150 nan 0.000 0.444 21 I N -0.630 119.536 120.570 -0.673 0.000 2.208 21 I HA -0.278 3.892 4.170 0.001 0.000 0.245 21 I C 2.534 178.615 176.117 -0.061 0.000 1.097 21 I CA 1.920 62.908 61.300 -0.519 0.000 1.363 21 I CB -0.189 37.442 38.000 -0.615 0.000 1.051 21 I HN 0.313 nan 8.210 nan 0.000 0.413 22 K N 1.518 121.977 120.400 0.098 0.000 2.026 22 K HA -0.201 4.120 4.320 0.001 0.000 0.208 22 K C 1.876 178.517 176.600 0.068 0.000 1.048 22 K CA 1.750 58.149 56.287 0.187 0.000 0.929 22 K CB -0.206 32.386 32.500 0.153 0.000 0.713 22 K HN 0.302 nan 8.250 nan 0.000 0.439 23 E N -0.225 119.970 120.200 -0.008 0.000 2.204 23 E HA -0.097 4.253 4.350 0.001 0.000 0.194 23 E C 1.449 178.047 176.600 -0.002 0.000 0.989 23 E CA 1.201 57.592 56.400 -0.015 0.000 0.824 23 E CB 0.073 29.748 29.700 -0.041 0.000 0.756 23 E HN 0.361 nan 8.360 nan 0.000 0.477 24 V N -2.823 117.088 119.914 -0.005 0.000 3.633 24 V HA 0.374 4.495 4.120 0.001 0.000 0.283 24 V C 1.144 177.290 176.094 0.086 0.000 1.305 24 V CA 0.451 62.777 62.300 0.043 0.000 1.153 24 V CB -0.322 31.545 31.823 0.073 0.000 0.950 24 V HN 0.248 nan 8.190 nan 0.000 0.432 25 G N -0.478 108.380 108.800 0.096 0.000 2.147 25 G HA2 -0.126 3.834 3.960 0.001 0.000 0.244 25 G HA3 -0.126 3.834 3.960 0.001 0.000 0.244 25 G C 0.523 175.531 174.900 0.179 0.000 1.005 25 G CA 0.143 45.317 45.100 0.123 0.000 0.713 25 G HN 1.346 nan 8.290 nan 0.000 0.515 26 G N -1.716 107.218 108.800 0.223 0.000 2.588 26 G HA2 0.683 4.644 3.960 0.001 0.000 0.281 26 G HA3 0.683 4.644 3.960 0.001 0.000 0.281 26 G C -0.265 174.793 174.900 0.262 0.000 1.236 26 G CA 0.093 45.383 45.100 0.317 0.000 0.969 26 G HN 1.309 nan 8.290 nan 0.000 0.504 27 V N 0.096 120.126 119.914 0.194 0.000 2.709 27 V HA 0.558 4.678 4.120 0.001 0.000 0.308 27 V C -0.951 174.971 176.094 -0.286 0.000 1.062 27 V CA -0.984 61.292 62.300 -0.040 0.000 0.901 27 V CB 1.767 33.659 31.823 0.116 0.000 1.003 27 V HN 0.703 nan 8.190 nan 0.000 0.425 28 L N 6.861 127.474 121.223 -1.017 0.000 2.283 28 L HA 0.406 4.746 4.340 0.001 0.000 0.287 28 L C 0.674 177.455 176.870 -0.149 0.000 1.073 28 L CA 0.700 55.209 54.840 -0.552 0.000 0.822 28 L CB 1.437 43.016 42.059 -0.800 0.000 1.186 28 L HN 0.582 nan 8.230 nan 0.000 0.436 29 V N 4.729 124.667 119.914 0.041 0.000 2.535 29 V HA 0.345 4.466 4.120 0.001 0.000 0.246 29 V C 0.926 177.153 176.094 0.221 0.000 1.045 29 V CA 1.119 63.504 62.300 0.141 0.000 1.058 29 V CB -0.605 31.311 31.823 0.155 0.000 0.689 29 V HN 0.905 nan 8.190 nan 0.000 0.461 30 A N -1.351 121.626 122.820 0.262 0.000 2.612 30 A HA 0.761 5.081 4.320 0.001 0.000 0.293 30 A C -0.828 177.024 177.584 0.447 0.000 1.075 30 A CA -0.329 51.933 52.037 0.374 0.000 0.680 30 A CB 1.701 20.995 19.000 0.491 0.000 1.279 30 A HN 0.088 nan 8.150 nan 0.000 0.411 31 S N -0.490 115.474 115.700 0.441 0.000 2.595 31 S HA 0.770 5.240 4.470 0.001 0.000 0.281 31 S C -1.479 173.049 174.600 -0.120 0.000 1.117 31 S CA -0.491 57.854 58.200 0.242 0.000 0.873 31 S CB 1.709 65.072 63.200 0.271 0.000 1.108 31 S HN 1.449 nan 8.310 nan 0.000 0.477 32 L N 2.033 122.932 121.223 -0.540 0.000 2.385 32 L HA 0.843 5.183 4.340 0.001 0.000 0.273 32 L C -1.645 174.979 176.870 -0.409 0.000 0.990 32 L CA 0.054 54.417 54.840 -0.795 0.000 0.821 32 L CB 1.686 42.887 42.059 -1.430 0.000 1.279 32 L HN 0.676 nan 8.230 nan 0.000 0.412 33 D N 4.467 124.662 120.400 -0.342 0.000 2.878 33 D HA 0.316 4.957 4.640 0.001 0.000 0.211 33 D C -2.518 173.769 176.300 -0.022 0.000 1.271 33 D CA -1.027 52.931 54.000 -0.071 0.000 0.845 33 D CB 3.101 43.988 40.800 0.145 0.000 1.679 33 D HN 0.235 nan 8.370 nan 0.000 0.536 34 P HA 0.051 nan 4.420 nan 0.000 0.222 34 P C -0.059 177.296 177.300 0.092 0.000 1.147 34 P CA 0.658 63.772 63.100 0.023 0.000 0.790 34 P CB 0.295 32.000 31.700 0.008 0.000 0.780 35 A N -0.472 122.418 122.820 0.117 0.000 2.295 35 A HA 0.473 4.793 4.320 0.001 0.000 0.318 35 A C 0.915 178.604 177.584 0.175 0.000 1.134 35 A CA 0.027 52.140 52.037 0.126 0.000 0.827 35 A CB 0.291 19.349 19.000 0.096 0.000 1.136 35 A HN 0.133 nan 8.150 nan 0.000 0.493 36 T N -1.556 113.051 114.554 0.090 0.000 3.182 36 T HA 0.110 4.460 4.350 0.001 0.000 0.277 36 T C -0.020 174.630 174.700 -0.083 0.000 1.013 36 T CA -0.277 61.814 62.100 -0.015 0.000 0.900 36 T CB -0.779 68.076 68.868 -0.021 0.000 1.098 36 T HN 0.634 nan 8.240 nan 0.000 0.543 37 N N 2.666 121.350 118.700 -0.025 0.000 3.027 37 N HA 0.161 4.902 4.740 0.001 0.000 0.309 37 N C 0.817 176.301 175.510 -0.043 0.000 1.222 37 N CA 0.165 53.197 53.050 -0.030 0.000 1.187 37 N CB 0.733 39.222 38.487 0.004 0.000 1.458 37 N HN 0.502 nan 8.380 nan 0.000 0.535 38 V N -3.748 116.103 119.914 -0.105 0.000 3.337 38 V HA 0.356 4.476 4.120 0.001 0.000 0.307 38 V C 1.676 177.713 176.094 -0.095 0.000 1.505 38 V CA 0.071 62.305 62.300 -0.110 0.000 1.072 38 V CB 0.214 31.909 31.823 -0.214 0.000 0.929 38 V HN 0.289 nan 8.190 nan 0.000 0.455 39 G N 1.365 110.114 108.800 -0.084 0.000 2.485 39 G HA2 -0.282 3.678 3.960 0.001 0.000 0.221 39 G HA3 -0.282 3.678 3.960 0.001 0.000 0.221 39 G C 1.243 176.138 174.900 -0.008 0.000 1.115 39 G CA 1.441 46.506 45.100 -0.059 0.000 0.751 39 G HN 0.518 nan 8.290 nan 0.000 0.567 40 L N 0.741 121.979 121.223 0.024 0.000 2.103 40 L HA -0.130 4.210 4.340 0.001 0.000 0.215 40 L C 2.788 179.775 176.870 0.195 0.000 1.080 40 L CA 1.711 56.609 54.840 0.098 0.000 0.764 40 L CB -0.529 41.603 42.059 0.122 0.000 0.890 40 L HN 0.107 nan 8.230 nan 0.000 0.435 41 V N -0.530 119.476 119.914 0.153 0.000 2.568 41 V HA -0.284 3.836 4.120 0.001 0.000 0.253 41 V C 1.944 178.165 176.094 0.212 0.000 1.072 41 V CA 2.199 64.636 62.300 0.228 0.000 1.084 41 V CB -0.542 31.371 31.823 0.149 0.000 0.676 41 V HN 0.548 nan 8.190 nan 0.000 0.469 42 D N -0.067 120.389 120.400 0.093 0.000 2.219 42 D HA -0.089 4.551 4.640 0.001 0.000 0.205 42 D C 2.318 178.603 176.300 -0.024 0.000 0.970 42 D CA 1.526 55.547 54.000 0.036 0.000 0.851 42 D CB -0.098 40.699 40.800 -0.006 0.000 0.943 42 D HN 0.693 nan 8.370 nan 0.000 0.488 43 S N -1.191 114.468 115.700 -0.068 0.000 2.527 43 S HA 0.014 4.484 4.470 0.001 0.000 0.222 43 S C 1.552 175.858 174.600 -0.490 0.000 0.985 43 S CA 0.168 58.205 58.200 -0.272 0.000 0.921 43 S CB -0.240 62.758 63.200 -0.337 0.000 0.772 43 S HN 0.110 nan 8.310 nan 0.000 0.529 44 F N 0.106 119.924 119.950 -0.219 0.000 2.479 44 F HA 0.484 5.011 4.527 0.001 0.000 0.280 44 F C 0.097 175.375 175.800 -0.869 0.000 0.982 44 F CA -0.362 57.324 58.000 -0.523 0.000 1.276 44 F CB 0.349 39.117 39.000 -0.385 0.000 1.137 44 F HN 0.099 nan 8.300 nan 0.000 0.660 45 F N 1.223 121.300 119.950 0.212 0.000 2.809 45 F HA 0.373 4.900 4.527 0.001 0.000 0.369 45 F C -1.987 173.870 175.800 0.094 0.000 1.225 45 F CA -2.450 55.630 58.000 0.133 0.000 1.201 45 F CB 0.560 39.642 39.000 0.137 0.000 1.527 45 F HN -0.221 nan 8.300 nan 0.000 0.565 46 P HA -0.101 nan 4.420 nan 0.000 0.230 46 P C 0.362 177.725 177.300 0.104 0.000 1.158 46 P CA 1.275 64.430 63.100 0.092 0.000 0.769 46 P CB 0.413 32.135 31.700 0.036 0.000 0.807 47 E N -0.738 119.550 120.200 0.146 0.000 2.501 47 E HA 0.283 4.633 4.350 0.001 0.000 0.201 47 E C 0.562 177.241 176.600 0.131 0.000 1.016 47 E CA -0.383 56.087 56.400 0.118 0.000 0.920 47 E CB 0.401 30.170 29.700 0.114 0.000 1.023 47 E HN 0.113 nan 8.360 nan 0.000 0.474 48 A N 2.186 125.110 122.820 0.172 0.000 2.498 48 A HA 0.030 4.351 4.320 0.001 0.000 0.239 48 A C 0.557 178.210 177.584 0.115 0.000 1.068 48 A CA -0.107 52.029 52.037 0.165 0.000 0.766 48 A CB 0.342 19.462 19.000 0.201 0.000 1.003 48 A HN -0.027 nan 8.150 nan 0.000 0.497 49 E N -0.007 120.243 120.200 0.083 0.000 2.408 49 E HA 0.365 4.715 4.350 0.001 0.000 0.259 49 E C -1.118 175.497 176.600 0.025 0.000 1.110 49 E CA 0.336 56.698 56.400 -0.063 0.000 0.929 49 E CB 0.785 30.326 29.700 -0.265 0.000 0.971 49 E HN 0.487 nan 8.360 nan 0.000 0.438 50 F N 1.368 121.073 119.950 -0.409 0.000 2.581 50 F HA 0.471 4.998 4.527 0.001 0.000 0.311 50 F C -1.714 173.704 175.800 -0.636 0.000 1.113 50 F CA -0.895 56.932 58.000 -0.288 0.000 0.935 50 F CB 1.047 39.949 39.000 -0.163 0.000 1.232 50 F HN 0.254 nan 8.300 nan 0.000 0.445 51 F N 2.493 121.819 119.950 -1.039 0.000 2.569 51 F HA 0.335 4.863 4.527 0.001 0.000 0.312 51 F C 0.898 176.144 175.800 -0.924 0.000 1.109 51 F CA -0.467 57.139 58.000 -0.656 0.000 0.919 51 F CB 2.473 41.317 39.000 -0.259 0.000 1.211 51 F HN 0.526 nan 8.300 nan 0.000 0.446 52 T N -3.073 111.316 114.554 -0.274 0.000 3.051 52 T HA 0.160 4.510 4.350 0.001 0.000 0.255 52 T C 0.190 174.846 174.700 -0.074 0.000 1.085 52 T CA 0.245 62.258 62.100 -0.147 0.000 1.109 52 T CB 0.011 68.895 68.868 0.027 0.000 0.921 52 T HN 0.343 nan 8.240 nan 0.000 0.488 53 E N 2.221 122.421 120.200 -0.000 0.000 2.133 53 E HA 0.286 4.636 4.350 0.001 0.000 0.274 53 E C -2.193 174.405 176.600 -0.003 0.000 0.930 53 E CA -2.633 53.775 56.400 0.013 0.000 0.770 53 E CB 1.901 31.634 29.700 0.054 0.000 1.104 53 E HN 0.092 nan 8.360 nan 0.000 0.403 54 P HA -0.155 nan 4.420 nan 0.000 0.216 54 P C 0.737 178.050 177.300 0.023 0.000 1.150 54 P CA 1.252 64.337 63.100 -0.025 0.000 0.837 54 P CB 0.474 32.148 31.700 -0.042 0.000 0.786 55 E N -0.448 119.754 120.200 0.003 0.000 2.106 55 E HA -0.086 4.264 4.350 0.001 0.000 0.192 55 E C 2.087 178.672 176.600 -0.026 0.000 0.984 55 E CA 1.327 57.722 56.400 -0.009 0.000 0.806 55 E CB -0.933 28.764 29.700 -0.004 0.000 0.750 55 E HN 0.157 nan 8.360 nan 0.000 0.458 56 A N 0.389 123.205 122.820 -0.006 0.000 1.929 56 A HA -0.113 4.207 4.320 0.001 0.000 0.216 56 A C 1.991 179.357 177.584 -0.363 0.000 1.176 56 A CA 0.852 52.872 52.037 -0.029 0.000 0.628 56 A CB -0.664 18.439 19.000 0.172 0.000 0.816 56 A HN 0.326 nan 8.150 nan 0.000 0.444 57 F N 0.942 120.490 119.950 -0.671 0.000 2.134 57 F HA -0.157 4.370 4.527 0.001 0.000 0.299 57 F C 2.156 177.664 175.800 -0.487 0.000 1.097 57 F CA 2.159 59.565 58.000 -0.991 0.000 1.264 57 F CB -0.263 38.443 39.000 -0.490 0.000 1.001 57 F HN 0.427 nan 8.300 nan 0.000 0.479 58 E N 0.041 120.124 120.200 -0.196 0.000 2.072 58 E HA -0.144 4.206 4.350 0.001 0.000 0.191 58 E C 2.262 178.722 176.600 -0.234 0.000 0.985 58 E CA 1.004 57.265 56.400 -0.232 0.000 0.801 58 E CB -0.349 29.292 29.700 -0.097 0.000 0.750 58 E HN 0.415 nan 8.360 nan 0.000 0.452 59 A N 0.239 122.959 122.820 -0.168 0.000 1.933 59 A HA -0.206 4.114 4.320 0.001 0.000 0.218 59 A C 2.051 179.556 177.584 -0.131 0.000 1.175 59 A CA 1.518 53.482 52.037 -0.121 0.000 0.628 59 A CB -0.908 18.058 19.000 -0.056 0.000 0.814 59 A HN 0.611 nan 8.150 nan 0.000 0.444 60 Y N 0.479 120.597 120.300 -0.303 0.000 2.163 60 Y HA -0.133 4.417 4.550 0.001 0.000 0.288 60 Y C 1.907 177.654 175.900 -0.255 0.000 1.136 60 Y CA 1.876 59.829 58.100 -0.245 0.000 1.147 60 Y CB -0.321 37.938 38.460 -0.335 0.000 0.987 60 Y HN 0.199 nan 8.280 nan 0.000 0.509 61 L N 0.102 121.058 121.223 -0.444 0.000 2.141 61 L HA -0.175 4.165 4.340 0.001 0.000 0.209 61 L C 2.514 179.166 176.870 -0.363 0.000 1.094 61 L CA 1.730 56.285 54.840 -0.475 0.000 0.763 61 L CB -0.557 41.197 42.059 -0.507 0.000 0.908 61 L HN 0.313 nan 8.230 nan 0.000 0.437 62 E N 0.329 120.356 120.200 -0.288 0.000 2.051 62 E HA -0.239 4.112 4.350 0.001 0.000 0.192 62 E C 1.678 178.157 176.600 -0.203 0.000 0.991 62 E CA 1.425 57.699 56.400 -0.210 0.000 0.799 62 E CB 0.169 29.772 29.700 -0.161 0.000 0.748 62 E HN 0.395 nan 8.360 nan 0.000 0.449 63 D N 0.577 120.844 120.400 -0.222 0.000 2.104 63 D HA -0.196 4.444 4.640 0.001 0.000 0.194 63 D C 2.106 178.267 176.300 -0.232 0.000 0.994 63 D CA 0.895 54.776 54.000 -0.198 0.000 0.830 63 D CB -0.313 40.379 40.800 -0.179 0.000 0.959 63 D HN 0.256 nan 8.370 nan 0.000 0.452 64 L N 0.398 121.412 121.223 -0.348 0.000 1.989 64 L HA -0.177 4.163 4.340 0.001 0.000 0.211 64 L C 2.718 179.467 176.870 -0.201 0.000 1.071 64 L CA 1.098 55.758 54.840 -0.299 0.000 0.749 64 L CB -0.428 41.400 42.059 -0.385 0.000 0.890 64 L HN 0.026 nan 8.230 nan 0.000 0.431 65 R N 0.463 120.843 120.500 -0.201 0.000 2.083 65 R HA -0.202 4.139 4.340 0.001 0.000 0.237 65 R C 1.746 177.972 176.300 -0.122 0.000 1.137 65 R CA 2.149 58.157 56.100 -0.153 0.000 0.951 65 R CB -0.434 29.772 30.300 -0.156 0.000 0.851 65 R HN 0.375 nan 8.270 nan 0.000 0.434 66 D N 0.281 120.608 120.400 -0.121 0.000 2.178 66 D HA -0.153 4.488 4.640 0.001 0.000 0.201 66 D C 1.333 177.585 176.300 -0.080 0.000 0.980 66 D CA 1.186 55.130 54.000 -0.093 0.000 0.842 66 D CB -0.072 40.675 40.800 -0.088 0.000 0.948 66 D HN 0.482 nan 8.370 nan 0.000 0.472 67 R N -0.516 119.932 120.500 -0.088 0.000 2.586 67 R HA 0.390 4.730 4.340 0.001 0.000 0.306 67 R C 0.940 177.200 176.300 -0.066 0.000 1.079 67 R CA 0.314 56.372 56.100 -0.069 0.000 1.083 67 R CB -0.270 29.991 30.300 -0.063 0.000 1.306 67 R HN -0.064 nan 8.270 nan 0.000 0.567 68 G N 1.091 109.847 108.800 -0.073 0.000 2.176 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.252 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.252 68 G C 0.031 174.893 174.900 -0.065 0.000 1.024 68 G CA 0.421 45.482 45.100 -0.065 0.000 0.755 68 G HN 0.586 nan 8.290 nan 0.000 0.507 69 E N -0.454 119.697 120.200 -0.083 0.000 2.921 69 E HA 0.324 4.675 4.350 0.001 0.000 0.203 69 E C 1.352 177.890 176.600 -0.104 0.000 0.975 69 E CA -0.115 56.238 56.400 -0.078 0.000 1.225 69 E CB 0.638 30.294 29.700 -0.074 0.000 1.048 69 E HN 0.530 nan 8.360 nan 0.000 0.477 70 G N 1.516 110.246 108.800 -0.117 0.000 2.559 70 G HA2 0.177 4.138 3.960 0.001 0.000 0.235 70 G HA3 0.177 4.138 3.960 0.001 0.000 0.235 70 G C 0.671 175.500 174.900 -0.119 0.000 1.266 70 G CA -0.361 44.655 45.100 -0.140 0.000 0.847 70 G HN 0.094 nan 8.290 nan 0.000 0.583 71 V N -0.183 119.654 119.914 -0.128 0.000 2.963 71 V HA 0.202 4.322 4.120 0.001 0.000 0.306 71 V C 0.614 176.626 176.094 -0.136 0.000 1.077 71 V CA -0.079 62.157 62.300 -0.106 0.000 1.124 71 V CB 1.299 33.075 31.823 -0.078 0.000 0.987 71 V HN 0.647 nan 8.190 nan 0.000 0.487 72 D N 0.844 121.157 120.400 -0.146 0.000 2.213 72 D HA 0.103 4.743 4.640 0.001 0.000 0.205 72 D C -0.178 175.951 176.300 -0.286 0.000 0.961 72 D CA 1.665 55.562 54.000 -0.173 0.000 0.853 72 D CB 0.194 40.935 40.800 -0.099 0.000 0.967 72 D HN 0.717 nan 8.370 nan 0.000 0.496 73 Y N -0.420 119.674 120.300 -0.343 0.000 2.492 73 Y HA 0.359 4.910 4.550 0.001 0.000 0.346 73 Y C -0.877 174.972 175.900 -0.086 0.000 0.997 73 Y CA -1.141 56.802 58.100 -0.262 0.000 1.025 73 Y CB 2.199 40.370 38.460 -0.480 0.000 1.263 73 Y HN -0.268 nan 8.280 nan 0.000 0.454 74 L N 2.746 124.038 121.223 0.114 0.000 2.280 74 L HA 0.563 4.904 4.340 0.001 0.000 0.287 74 L C -0.583 176.429 176.870 0.235 0.000 1.023 74 L CA -0.020 54.923 54.840 0.171 0.000 0.819 74 L CB 0.979 43.087 42.059 0.082 0.000 1.212 74 L HN 0.519 nan 8.230 nan 0.000 0.420 75 S N 6.011 121.893 115.700 0.304 0.000 2.513 75 S HA 0.601 5.072 4.470 0.001 0.000 0.276 75 S C -0.154 174.475 174.600 0.047 0.000 1.254 75 S CA -0.243 58.094 58.200 0.227 0.000 1.053 75 S CB 0.544 63.945 63.200 0.336 0.000 0.958 75 S HN 0.491 nan 8.310 nan 0.000 0.491 76 I N 2.545 123.077 120.570 -0.063 0.000 2.411 76 I HA 0.429 4.600 4.170 0.001 0.000 0.284 76 I C 0.217 176.180 176.117 -0.256 0.000 1.012 76 I CA -0.385 60.824 61.300 -0.153 0.000 1.119 76 I CB 1.537 39.428 38.000 -0.183 0.000 1.261 76 I HN 0.744 nan 8.210 nan 0.000 0.448 77 A N 4.407 127.102 122.820 -0.207 0.000 2.643 77 A HA 0.409 4.730 4.320 0.001 0.000 0.295 77 A C 0.511 178.093 177.584 -0.004 0.000 1.065 77 A CA -0.328 51.632 52.037 -0.129 0.000 0.986 77 A CB -0.026 18.822 19.000 -0.253 0.000 1.212 77 A HN 0.632 nan 8.150 nan 0.000 0.516 78 S N -0.238 115.455 115.700 -0.012 0.000 2.661 78 S HA 0.640 5.111 4.470 0.001 0.000 0.265 78 S C -2.764 171.759 174.600 -0.129 0.000 1.225 78 S CA -1.251 56.910 58.200 -0.064 0.000 0.986 78 S CB 0.080 63.217 63.200 -0.105 0.000 1.008 78 S HN 0.122 nan 8.310 nan 0.000 0.565 79 P HA 0.248 nan 4.420 nan 0.000 0.270 79 P C 0.333 177.225 177.300 -0.679 0.000 1.223 79 P CA -0.299 62.087 63.100 -1.191 0.000 0.785 79 P CB 0.317 31.245 31.700 -1.285 0.000 0.923 80 N N 0.641 118.978 118.700 -0.604 0.000 2.166 80 N HA -0.178 4.562 4.740 0.001 0.000 0.186 80 N C 1.558 176.797 175.510 -0.451 0.000 1.019 80 N CA 1.481 54.109 53.050 -0.704 0.000 0.856 80 N CB -1.127 37.251 38.487 -0.181 0.000 0.993 80 N HN 0.685 nan 8.380 nan 0.000 0.426 81 H N -0.735 118.171 119.070 -0.272 0.000 2.518 81 H HA 0.106 4.663 4.556 0.001 0.000 0.289 81 H C 1.716 177.017 175.328 -0.045 0.000 1.051 81 H CA 0.657 56.647 56.048 -0.097 0.000 1.280 81 H CB -0.358 29.389 29.762 -0.025 0.000 1.380 81 H HN 0.111 nan 8.280 nan 0.000 0.566 82 L N 0.219 121.092 121.223 -0.584 0.000 2.492 82 L HA -0.004 4.336 4.340 0.001 0.000 0.223 82 L C 2.018 178.865 176.870 -0.040 0.000 1.132 82 L CA 0.407 55.018 54.840 -0.381 0.000 0.850 82 L CB -0.309 41.480 42.059 -0.449 0.000 0.966 82 L HN 0.498 nan 8.230 nan 0.000 0.454 83 H N -1.718 117.298 119.070 -0.089 0.000 2.293 83 H HA -0.252 4.305 4.556 0.001 0.000 0.300 83 H C 2.060 177.405 175.328 0.029 0.000 1.082 83 H CA 1.735 57.769 56.048 -0.023 0.000 1.308 83 H CB -0.052 29.720 29.762 0.015 0.000 1.375 83 H HN 0.241 nan 8.280 nan 0.000 0.495 84 Y N 2.517 122.873 120.300 0.093 0.000 2.053 84 Y HA -0.162 4.388 4.550 0.001 0.000 0.277 84 Y C -0.681 175.229 175.900 0.017 0.000 1.159 84 Y CA 1.456 59.586 58.100 0.051 0.000 1.125 84 Y CB -1.183 37.314 38.460 0.062 0.000 0.969 84 Y HN 0.132 nan 8.280 nan 0.000 0.492 85 P HA -0.119 nan 4.420 nan 0.000 0.225 85 P C 0.883 178.064 177.300 -0.197 0.000 1.156 85 P CA 1.638 64.556 63.100 -0.304 0.000 0.787 85 P CB -0.082 31.545 31.700 -0.121 0.000 0.802 86 Q N -0.471 119.263 119.800 -0.111 0.000 2.187 86 Q HA 0.010 4.350 4.340 0.001 0.000 0.199 86 Q C 2.308 178.260 176.000 -0.080 0.000 0.957 86 Q CA 0.848 56.609 55.803 -0.071 0.000 0.857 86 Q CB -0.374 28.342 28.738 -0.036 0.000 0.929 86 Q HN 0.296 nan 8.270 nan 0.000 0.453 87 I N 0.400 120.913 120.570 -0.095 0.000 2.315 87 I HA -0.260 3.911 4.170 0.001 0.000 0.248 87 I C 2.335 178.358 176.117 -0.158 0.000 1.117 87 I CA 1.036 62.275 61.300 -0.101 0.000 1.404 87 I CB -0.147 37.817 38.000 -0.061 0.000 1.071 87 I HN 0.122 nan 8.210 nan 0.000 0.419 88 R N 0.168 120.515 120.500 -0.255 0.000 2.081 88 R HA -0.188 4.152 4.340 0.001 0.000 0.235 88 R C 2.373 178.568 176.300 -0.174 0.000 1.131 88 R CA 1.560 57.506 56.100 -0.257 0.000 0.960 88 R CB -0.362 29.711 30.300 -0.378 0.000 0.856 88 R HN 0.387 nan 8.270 nan 0.000 0.436 89 M N 0.487 119.997 119.600 -0.150 0.000 2.080 89 M HA -0.194 4.287 4.480 0.001 0.000 0.260 89 M C 2.261 178.493 176.300 -0.114 0.000 1.068 89 M CA 2.075 57.308 55.300 -0.112 0.000 1.109 89 M CB -0.204 32.355 32.600 -0.068 0.000 1.342 89 M HN 0.220 nan 8.290 nan 0.000 0.405 90 A N 0.912 123.670 122.820 -0.103 0.000 1.873 90 A HA -0.209 4.112 4.320 0.001 0.000 0.218 90 A C 2.030 179.530 177.584 -0.140 0.000 1.193 90 A CA 1.958 53.926 52.037 -0.116 0.000 0.629 90 A CB -1.193 17.747 19.000 -0.100 0.000 0.826 90 A HN 0.631 nan 8.150 nan 0.000 0.447 91 L N -0.381 120.759 121.223 -0.139 0.000 2.017 91 L HA -0.218 4.122 4.340 0.001 0.000 0.208 91 L C 2.837 179.631 176.870 -0.127 0.000 1.073 91 L CA 1.855 56.612 54.840 -0.138 0.000 0.745 91 L CB -0.604 41.378 42.059 -0.129 0.000 0.894 91 L HN 0.609 nan 8.230 nan 0.000 0.432 92 R N 0.718 121.145 120.500 -0.122 0.000 2.237 92 R HA -0.096 4.244 4.340 0.001 0.000 0.219 92 R C 1.692 177.921 176.300 -0.118 0.000 1.080 92 R CA 0.979 57.012 56.100 -0.111 0.000 0.995 92 R CB -0.432 29.807 30.300 -0.102 0.000 0.875 92 R HN 0.365 nan 8.270 nan 0.000 0.462 93 L N 1.135 122.277 121.223 -0.134 0.000 2.599 93 L HA 0.225 4.565 4.340 0.001 0.000 0.230 93 L C 0.858 177.640 176.870 -0.147 0.000 1.141 93 L CA 0.506 55.256 54.840 -0.149 0.000 0.877 93 L CB 0.022 41.977 42.059 -0.175 0.000 1.009 93 L HN 0.589 nan 8.230 nan 0.000 0.447 94 G N 0.609 109.326 108.800 -0.138 0.000 2.225 94 G HA2 -0.258 3.703 3.960 0.001 0.000 0.267 94 G HA3 -0.258 3.703 3.960 0.001 0.000 0.267 94 G C 0.223 175.022 174.900 -0.168 0.000 1.024 94 G CA 0.311 45.327 45.100 -0.140 0.000 0.784 94 G HN 0.528 nan 8.290 nan 0.000 0.507 95 A N -0.630 122.076 122.820 -0.190 0.000 2.337 95 A HA 0.795 5.115 4.320 0.001 0.000 0.331 95 A C 0.317 177.719 177.584 -0.304 0.000 1.137 95 A CA -0.652 51.238 52.037 -0.246 0.000 0.807 95 A CB 0.817 19.692 19.000 -0.208 0.000 1.250 95 A HN 0.256 nan 8.150 nan 0.000 0.468 96 N N -0.008 118.394 118.700 -0.497 0.000 2.399 96 N HA 0.535 5.275 4.740 0.001 0.000 0.250 96 N C -0.164 175.103 175.510 -0.405 0.000 1.272 96 N CA 0.473 53.179 53.050 -0.573 0.000 0.928 96 N CB 1.088 38.935 38.487 -1.066 0.000 1.158 96 N HN 0.846 nan 8.380 nan 0.000 0.463 97 A N 0.468 123.164 122.820 -0.206 0.000 2.365 97 A HA 0.645 4.965 4.320 0.001 0.000 0.318 97 A C -1.228 176.449 177.584 0.155 0.000 1.091 97 A CA -0.499 51.527 52.037 -0.018 0.000 0.763 97 A CB 0.865 19.833 19.000 -0.053 0.000 1.248 97 A HN 0.482 nan 8.150 nan 0.000 0.442 98 L N 2.061 123.414 121.223 0.216 0.000 2.388 98 L HA 0.595 4.935 4.340 0.001 0.000 0.267 98 L C -0.196 176.717 176.870 0.072 0.000 0.995 98 L CA 0.083 55.025 54.840 0.170 0.000 0.864 98 L CB 1.231 43.334 42.059 0.075 0.000 1.216 98 L HN 0.609 nan 8.230 nan 0.000 0.430 99 S N 3.105 118.816 115.700 0.019 0.000 2.525 99 S HA 0.516 4.987 4.470 0.001 0.000 0.290 99 S C -0.018 174.540 174.600 -0.070 0.000 1.152 99 S CA -0.590 57.543 58.200 -0.112 0.000 1.072 99 S CB 0.792 63.891 63.200 -0.168 0.000 1.027 99 S HN 0.638 nan 8.310 nan 0.000 0.500 100 E N 2.074 122.189 120.200 -0.142 0.000 2.438 100 E HA 0.068 4.418 4.350 0.001 0.000 0.261 100 E C -0.037 176.620 176.600 0.094 0.000 1.103 100 E CA -0.023 56.414 56.400 0.062 0.000 0.959 100 E CB 0.375 30.174 29.700 0.165 0.000 0.958 100 E HN 0.620 nan 8.360 nan 0.000 0.447 101 K N 1.708 122.197 120.400 0.148 0.000 2.219 101 K HA 0.240 4.560 4.320 0.001 0.000 0.258 101 K C -2.418 174.316 176.600 0.222 0.000 1.008 101 K CA -1.565 54.783 56.287 0.103 0.000 0.928 101 K CB -0.911 31.532 32.500 -0.094 0.000 0.983 101 K HN 0.111 nan 8.250 nan 0.000 0.484 102 P HA -0.041 nan 4.420 nan 0.000 0.269 102 P C 0.647 178.053 177.300 0.177 0.000 1.209 102 P CA -0.322 62.805 63.100 0.044 0.000 0.776 102 P CB 0.756 32.429 31.700 -0.046 0.000 0.876 103 L N 2.827 124.110 121.223 0.101 0.000 1.990 103 L HA -0.123 4.217 4.340 0.001 0.000 0.213 103 L C 0.902 177.889 176.870 0.195 0.000 1.072 103 L CA 1.991 56.910 54.840 0.131 0.000 0.755 103 L CB -0.096 42.001 42.059 0.063 0.000 0.889 103 L HN 0.363 nan 8.230 nan 0.000 0.432 104 V N -5.827 114.149 119.914 0.103 0.000 3.165 104 V HA 0.223 4.343 4.120 0.001 0.000 0.309 104 V C 0.689 176.746 176.094 -0.062 0.000 1.267 104 V CA -0.940 61.408 62.300 0.080 0.000 1.067 104 V CB 1.633 33.520 31.823 0.106 0.000 1.082 104 V HN 0.086 nan 8.190 nan 0.000 0.451 105 L N -1.306 119.838 121.223 -0.132 0.000 2.307 105 L HA 0.327 4.667 4.340 0.001 0.000 0.211 105 L C 0.081 176.547 176.870 -0.673 0.000 1.099 105 L CA 1.165 55.742 54.840 -0.437 0.000 0.816 105 L CB 0.158 41.905 42.059 -0.519 0.000 0.952 105 L HN 0.620 nan 8.230 nan 0.000 0.455 106 W N -1.537 119.699 121.300 -0.106 0.000 2.915 106 W HA 0.327 4.987 4.660 0.000 0.000 0.337 106 W C -1.867 174.577 176.519 -0.125 0.000 1.102 106 W CA -1.404 55.868 57.345 -0.121 0.000 1.224 106 W CB 0.792 30.165 29.460 -0.145 0.000 1.416 106 W HN -0.369 nan 8.180 nan 0.000 0.503 107 P HA -0.227 nan 4.420 nan 0.000 0.216 107 P C 1.025 178.343 177.300 0.030 0.000 1.150 107 P CA 1.805 64.941 63.100 0.059 0.000 0.843 107 P CB 0.457 32.190 31.700 0.054 0.000 0.787 108 E N -0.262 119.956 120.200 0.031 0.000 2.153 108 E HA -0.171 4.179 4.350 0.001 0.000 0.194 108 E C 1.860 178.394 176.600 -0.110 0.000 0.988 108 E CA 1.106 57.477 56.400 -0.049 0.000 0.811 108 E CB -0.792 28.850 29.700 -0.097 0.000 0.746 108 E HN 0.445 nan 8.360 nan 0.000 0.466 109 E N 0.135 120.233 120.200 -0.171 0.000 2.072 109 E HA -0.119 4.231 4.350 0.001 0.000 0.191 109 E C 1.903 178.459 176.600 -0.074 0.000 0.985 109 E CA 0.564 56.729 56.400 -0.391 0.000 0.801 109 E CB -0.050 29.323 29.700 -0.546 0.000 0.750 109 E HN 0.172 nan 8.360 nan 0.000 0.452 110 I N 1.369 121.930 120.570 -0.015 0.000 2.151 110 I HA -0.296 3.875 4.170 0.001 0.000 0.243 110 I C 2.519 178.649 176.117 0.022 0.000 1.080 110 I CA 1.386 62.698 61.300 0.021 0.000 1.339 110 I CB -1.278 36.727 38.000 0.008 0.000 1.039 110 I HN 0.066 nan 8.210 nan 0.000 0.409 111 A N 0.686 123.509 122.820 0.005 0.000 1.933 111 A HA -0.208 4.112 4.320 0.001 0.000 0.218 111 A C 2.456 180.054 177.584 0.022 0.000 1.175 111 A CA 1.411 53.452 52.037 0.007 0.000 0.628 111 A CB -0.565 18.432 19.000 -0.004 0.000 0.814 111 A HN 0.359 nan 8.150 nan 0.000 0.444 112 R N -0.627 119.898 120.500 0.041 0.000 2.092 112 R HA 0.017 4.357 4.340 0.001 0.000 0.231 112 R C 1.987 178.351 176.300 0.107 0.000 1.119 112 R CA 1.291 57.445 56.100 0.091 0.000 0.970 112 R CB -0.447 29.951 30.300 0.165 0.000 0.864 112 R HN 0.499 nan 8.270 nan 0.000 0.440 113 L N 0.412 121.715 121.223 0.133 0.000 2.141 113 L HA -0.144 4.197 4.340 0.001 0.000 0.209 113 L C 2.306 179.184 176.870 0.013 0.000 1.094 113 L CA 1.136 56.025 54.840 0.082 0.000 0.763 113 L CB -0.254 41.866 42.059 0.101 0.000 0.908 113 L HN 0.055 nan 8.230 nan 0.000 0.437 114 K N 0.472 120.879 120.400 0.011 0.000 2.097 114 K HA -0.179 4.142 4.320 0.001 0.000 0.206 114 K C 1.952 178.543 176.600 -0.015 0.000 1.049 114 K CA 1.280 57.560 56.287 -0.012 0.000 0.933 114 K CB 0.041 32.538 32.500 -0.006 0.000 0.717 114 K HN 0.286 nan 8.250 nan 0.000 0.442 115 E N -0.012 120.186 120.200 -0.003 0.000 2.077 115 E HA -0.172 4.178 4.350 0.001 0.000 0.193 115 E C 1.890 178.479 176.600 -0.019 0.000 0.989 115 E CA 1.203 57.598 56.400 -0.009 0.000 0.800 115 E CB -0.075 29.626 29.700 0.001 0.000 0.746 115 E HN 0.216 nan 8.360 nan 0.000 0.452 116 L N 0.951 122.163 121.223 -0.018 0.000 2.141 116 L HA -0.153 4.188 4.340 0.001 0.000 0.209 116 L C 2.310 179.145 176.870 -0.059 0.000 1.094 116 L CA 0.952 55.768 54.840 -0.039 0.000 0.763 116 L CB -0.320 41.714 42.059 -0.042 0.000 0.908 116 L HN 0.118 nan 8.230 nan 0.000 0.437 117 E N 0.411 120.572 120.200 -0.064 0.000 2.070 117 E HA -0.273 4.078 4.350 0.001 0.000 0.197 117 E C 2.318 178.877 176.600 -0.069 0.000 1.004 117 E CA 1.387 57.737 56.400 -0.084 0.000 0.805 117 E CB -0.188 29.456 29.700 -0.093 0.000 0.744 117 E HN 0.528 nan 8.360 nan 0.000 0.451 118 A N 1.300 124.089 122.820 -0.051 0.000 1.930 118 A HA -0.165 4.155 4.320 0.001 0.000 0.217 118 A C 2.084 179.642 177.584 -0.043 0.000 1.175 118 A CA 0.992 53.004 52.037 -0.042 0.000 0.627 118 A CB -0.322 18.660 19.000 -0.031 0.000 0.815 118 A HN 0.047 nan 8.150 nan 0.000 0.443 119 R N -0.621 119.852 120.500 -0.044 0.000 2.081 119 R HA -0.117 4.223 4.340 0.001 0.000 0.235 119 R C 2.203 178.471 176.300 -0.053 0.000 1.131 119 R CA 2.015 58.088 56.100 -0.044 0.000 0.960 119 R CB -0.413 29.861 30.300 -0.044 0.000 0.856 119 R HN 0.737 nan 8.270 nan 0.000 0.436 120 T N -4.385 110.130 114.554 -0.065 0.000 3.022 120 T HA 0.159 4.509 4.350 0.001 0.000 0.250 120 T C 1.258 175.911 174.700 -0.078 0.000 1.060 120 T CA 0.583 62.638 62.100 -0.075 0.000 1.013 120 T CB 0.738 69.552 68.868 -0.091 0.000 0.982 120 T HN 0.362 nan 8.240 nan 0.000 0.508 121 G N 2.177 110.934 108.800 -0.073 0.000 2.203 121 G HA2 -0.239 3.721 3.960 0.001 0.000 0.263 121 G HA3 -0.239 3.721 3.960 0.001 0.000 0.263 121 G C 0.092 174.937 174.900 -0.092 0.000 1.012 121 G CA 0.005 45.062 45.100 -0.072 0.000 0.749 121 G HN 0.599 nan 8.290 nan 0.000 0.512 122 R N -0.831 119.599 120.500 -0.117 0.000 2.828 122 R HA 0.749 5.089 4.340 0.001 0.000 0.264 122 R C 0.190 176.379 176.300 -0.185 0.000 1.022 122 R CA -0.827 55.179 56.100 -0.156 0.000 1.021 122 R CB 0.976 31.169 30.300 -0.179 0.000 1.163 122 R HN 0.182 nan 8.270 nan 0.000 0.494 123 R N 0.180 120.530 120.500 -0.250 0.000 2.740 123 R HA 0.494 4.834 4.340 0.001 0.000 0.282 123 R C -0.801 175.187 176.300 -0.519 0.000 0.969 123 R CA -1.065 54.798 56.100 -0.396 0.000 0.918 123 R CB 1.982 32.003 30.300 -0.465 0.000 1.175 123 R HN 0.280 nan 8.270 nan 0.000 0.464 124 V N 3.768 123.342 119.914 -0.567 0.000 2.394 124 V HA 0.433 4.554 4.120 0.001 0.000 0.282 124 V C -0.856 174.876 176.094 -0.604 0.000 1.031 124 V CA -0.524 61.524 62.300 -0.420 0.000 0.881 124 V CB 0.751 32.449 31.823 -0.209 0.000 0.982 124 V HN 0.533 nan 8.190 nan 0.000 0.451 125 Y N 1.836 122.140 120.300 0.007 0.000 2.633 125 Y HA 0.772 5.323 4.550 0.001 0.000 0.339 125 Y C 0.429 176.342 175.900 0.022 0.000 1.045 125 Y CA -0.897 57.212 58.100 0.015 0.000 1.098 125 Y CB 2.346 40.809 38.460 0.004 0.000 1.296 125 Y HN 0.545 nan 8.280 nan 0.000 0.494 126 T N 0.022 114.716 114.554 0.234 0.000 2.883 126 T HA 0.556 4.906 4.350 0.001 0.000 0.301 126 T C -1.805 172.987 174.700 0.154 0.000 1.158 126 T CA -0.622 61.563 62.100 0.142 0.000 1.007 126 T CB 0.991 69.919 68.868 0.101 0.000 1.186 126 T HN 0.343 nan 8.240 nan 0.000 0.499 127 V N 4.881 124.843 119.914 0.080 0.000 2.372 127 V HA 0.412 4.532 4.120 0.001 0.000 0.261 127 V C -0.181 175.900 176.094 -0.022 0.000 1.055 127 V CA -0.127 62.183 62.300 0.017 0.000 0.930 127 V CB 0.117 31.920 31.823 -0.035 0.000 1.031 127 V HN 0.625 nan 8.190 nan 0.000 0.479 128 L N 6.046 127.226 121.223 -0.071 0.000 2.457 128 L HA 0.301 4.641 4.340 0.001 0.000 0.252 128 L C 1.533 178.230 176.870 -0.289 0.000 1.132 128 L CA -0.198 54.499 54.840 -0.238 0.000 0.938 128 L CB 1.353 43.117 42.059 -0.493 0.000 1.246 128 L HN 0.711 nan 8.230 nan 0.000 0.476 129 Q N 1.911 121.620 119.800 -0.152 0.000 2.291 129 Q HA -0.110 4.230 4.340 0.001 0.000 0.205 129 Q C 1.415 177.331 176.000 -0.141 0.000 0.970 129 Q CA 1.362 57.065 55.803 -0.166 0.000 0.876 129 Q CB 0.082 28.688 28.738 -0.219 0.000 0.935 129 Q HN 0.670 nan 8.270 nan 0.000 0.455 130 L N 0.457 121.605 121.223 -0.126 0.000 2.191 130 L HA -0.091 4.249 4.340 0.001 0.000 0.212 130 L C 2.543 179.247 176.870 -0.277 0.000 1.103 130 L CA 1.139 55.917 54.840 -0.102 0.000 0.769 130 L CB -0.326 41.685 42.059 -0.079 0.000 0.908 130 L HN 0.205 nan 8.230 nan 0.000 0.438 131 R N -0.179 119.943 120.500 -0.630 0.000 2.280 131 R HA -0.053 4.288 4.340 0.001 0.000 0.207 131 R C 1.567 177.659 176.300 -0.347 0.000 1.043 131 R CA 0.975 56.433 56.100 -1.070 0.000 1.006 131 R CB 0.018 29.273 30.300 -1.740 0.000 0.885 131 R HN 0.392 nan 8.270 nan 0.000 0.467 132 V N -2.858 116.990 119.914 -0.111 0.000 3.427 132 V HA 0.168 4.289 4.120 0.001 0.000 0.305 132 V C 0.407 176.553 176.094 0.086 0.000 1.412 132 V CA -0.437 61.896 62.300 0.055 0.000 1.086 132 V CB -0.204 31.665 31.823 0.077 0.000 0.964 132 V HN 0.112 nan 8.190 nan 0.000 0.439 133 H N 2.657 121.733 119.070 0.010 0.000 2.819 133 H HA 0.317 4.873 4.556 0.001 0.000 0.303 133 H C -1.970 173.411 175.328 0.088 0.000 1.058 133 H CA -1.573 54.509 56.048 0.055 0.000 1.471 133 H CB 2.100 31.901 29.762 0.065 0.000 1.480 133 H HN 0.154 nan 8.280 nan 0.000 0.517 134 P HA -0.126 nan 4.420 nan 0.000 0.218 134 P C 1.396 178.848 177.300 0.252 0.000 1.148 134 P CA 1.279 64.469 63.100 0.150 0.000 0.822 134 P CB 0.394 32.123 31.700 0.048 0.000 0.784 135 S N -0.881 115.094 115.700 0.457 0.000 2.402 135 S HA -0.036 4.434 4.470 0.001 0.000 0.229 135 S C 1.789 176.496 174.600 0.178 0.000 1.021 135 S CA 0.953 59.333 58.200 0.300 0.000 0.974 135 S CB -0.883 62.513 63.200 0.327 0.000 0.800 135 S HN 0.144 nan 8.310 nan 0.000 0.484 136 L N 0.669 121.998 121.223 0.176 0.000 2.131 136 L HA 0.073 4.413 4.340 0.001 0.000 0.206 136 L C 2.135 179.086 176.870 0.135 0.000 1.087 136 L CA 0.670 55.558 54.840 0.080 0.000 0.767 136 L CB -0.485 41.580 42.059 0.011 0.000 0.917 136 L HN 0.259 nan 8.230 nan 0.000 0.441 137 L N -0.097 121.260 121.223 0.225 0.000 2.083 137 L HA -0.182 4.159 4.340 0.001 0.000 0.209 137 L C 2.865 179.771 176.870 0.060 0.000 1.083 137 L CA 1.188 56.140 54.840 0.186 0.000 0.752 137 L CB -0.592 41.593 42.059 0.210 0.000 0.899 137 L HN 0.236 nan 8.230 nan 0.000 0.433 138 A N -0.188 122.677 122.820 0.075 0.000 1.898 138 A HA -0.209 4.112 4.320 0.001 0.000 0.216 138 A C 2.182 179.772 177.584 0.010 0.000 1.181 138 A CA 1.524 53.587 52.037 0.045 0.000 0.620 138 A CB -0.654 18.386 19.000 0.067 0.000 0.819 138 A HN 0.322 nan 8.150 nan 0.000 0.442 139 L N 0.117 121.344 121.223 0.006 0.000 2.046 139 L HA -0.150 4.191 4.340 0.001 0.000 0.208 139 L C 2.273 179.085 176.870 -0.096 0.000 1.077 139 L CA 2.719 57.544 54.840 -0.024 0.000 0.747 139 L CB -0.581 41.469 42.059 -0.015 0.000 0.896 139 L HN 0.453 nan 8.230 nan 0.000 0.432 140 K N -0.560 119.728 120.400 -0.186 0.000 2.063 140 K HA -0.225 4.096 4.320 0.001 0.000 0.208 140 K C 1.991 178.466 176.600 -0.209 0.000 1.048 140 K CA 1.922 58.011 56.287 -0.330 0.000 0.928 140 K CB -0.154 31.990 32.500 -0.593 0.000 0.713 140 K HN 0.520 nan 8.250 nan 0.000 0.442 141 E N 0.035 120.160 120.200 -0.124 0.000 2.051 141 E HA -0.188 4.162 4.350 0.001 0.000 0.192 141 E C 2.228 178.799 176.600 -0.049 0.000 0.991 141 E CA 1.122 57.479 56.400 -0.071 0.000 0.799 141 E CB -0.004 29.678 29.700 -0.030 0.000 0.748 141 E HN 0.301 nan 8.360 nan 0.000 0.449 142 R N 0.468 120.948 120.500 -0.034 0.000 2.091 142 R HA -0.124 4.217 4.340 0.001 0.000 0.238 142 R C 2.544 178.837 176.300 -0.013 0.000 1.136 142 R CA 1.003 57.096 56.100 -0.013 0.000 0.959 142 R CB -0.399 29.902 30.300 0.003 0.000 0.856 142 R HN 0.198 nan 8.270 nan 0.000 0.437 143 L N -0.415 120.792 121.223 -0.027 0.000 2.131 143 L HA -0.083 4.257 4.340 0.001 0.000 0.210 143 L C 2.549 179.410 176.870 -0.015 0.000 1.092 143 L CA 1.237 56.075 54.840 -0.005 0.000 0.759 143 L CB -0.743 41.310 42.059 -0.009 0.000 0.903 143 L HN 0.366 nan 8.230 nan 0.000 0.435 144 G N -0.674 108.095 108.800 -0.052 0.000 2.448 144 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 144 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 144 G C 1.419 176.307 174.900 -0.019 0.000 1.127 144 G CA 0.278 45.348 45.100 -0.050 0.000 0.766 144 G HN 0.364 nan 8.290 nan 0.000 0.552 145 Q N 0.181 119.974 119.800 -0.011 0.000 2.515 145 Q HA 0.102 4.442 4.340 0.001 0.000 0.212 145 Q C 1.698 177.702 176.000 0.006 0.000 0.970 145 Q CA 0.520 56.321 55.803 -0.002 0.000 0.941 145 Q CB 0.173 28.912 28.738 0.000 0.000 0.998 145 Q HN 0.693 nan 8.270 nan 0.000 0.518 146 E N 0.592 120.798 120.200 0.011 0.000 3.522 146 E HA 0.384 4.734 4.350 0.001 0.000 0.375 146 E C -0.542 176.069 176.600 0.018 0.000 0.507 146 E CA -0.349 56.061 56.400 0.018 0.000 1.936 146 E CB 0.411 30.127 29.700 0.027 0.000 2.246 146 E HN -0.085 nan 8.360 nan 0.000 0.492 147 K N -0.950 119.465 120.400 0.026 0.000 7.595 147 K HA 0.330 4.651 4.320 0.001 0.000 0.920 147 K C -0.611 176.004 176.600 0.024 0.000 1.159 147 K CA -0.030 56.272 56.287 0.024 0.000 0.868 147 K CB -0.649 31.862 32.500 0.017 0.000 1.210 147 K HN 0.845 nan 8.250 nan 0.000 0.474 148 G N 0.295 109.110 108.800 0.024 0.000 2.692 148 G HA2 0.314 4.275 3.960 0.001 0.000 0.686 148 G HA3 0.314 4.275 3.960 0.001 0.000 0.686 148 G C -0.226 174.683 174.900 0.014 0.000 1.243 148 G CA -0.342 44.768 45.100 0.018 0.000 0.782 148 G HN 1.389 nan 8.290 nan 0.000 0.625 149 A N 1.462 124.282 122.820 0.001 0.000 2.488 149 A HA 0.626 4.946 4.320 0.001 0.000 0.249 149 A C 0.712 178.262 177.584 -0.057 0.000 1.083 149 A CA 0.843 52.864 52.037 -0.027 0.000 0.768 149 A CB 0.464 19.448 19.000 -0.026 0.000 1.017 149 A HN 0.890 nan 8.150 nan 0.000 0.496 150 K N 0.810 121.129 120.400 -0.134 0.000 2.090 150 K HA 0.425 4.746 4.320 0.001 0.000 0.250 150 K C -0.553 175.932 176.600 -0.192 0.000 1.004 150 K CA -0.321 55.867 56.287 -0.164 0.000 0.919 150 K CB 0.753 33.096 32.500 -0.262 0.000 1.045 150 K HN 0.693 nan 8.250 nan 0.000 0.471 151 D N 0.979 121.305 120.400 -0.123 0.000 2.549 151 D HA 0.347 4.987 4.640 0.001 0.000 0.251 151 D C -1.446 174.821 176.300 -0.056 0.000 1.153 151 D CA -0.382 53.575 54.000 -0.072 0.000 0.861 151 D CB 1.082 41.871 40.800 -0.018 0.000 1.207 151 D HN 0.072 nan 8.370 nan 0.000 0.543 152 V N 3.229 123.114 119.914 -0.049 0.000 2.680 152 V HA 0.487 4.607 4.120 0.001 0.000 0.309 152 V C -0.066 176.061 176.094 0.056 0.000 1.052 152 V CA -0.845 61.452 62.300 -0.005 0.000 0.908 152 V CB 2.219 34.023 31.823 -0.031 0.000 1.001 152 V HN 0.365 nan 8.190 nan 0.000 0.431 153 V N 5.465 125.410 119.914 0.051 0.000 2.407 153 V HA 0.437 4.558 4.120 0.001 0.000 0.291 153 V C -0.602 175.539 176.094 0.077 0.000 1.018 153 V CA -0.540 61.787 62.300 0.046 0.000 0.842 153 V CB 1.690 33.468 31.823 -0.074 0.000 0.996 153 V HN 0.602 nan 8.190 nan 0.000 0.426 154 L N 5.270 126.574 121.223 0.134 0.000 2.296 154 L HA 0.740 5.081 4.340 0.001 0.000 0.286 154 L C -0.309 176.547 176.870 -0.023 0.000 1.023 154 L CA 0.411 55.272 54.840 0.035 0.000 0.812 154 L CB 1.680 43.727 42.059 -0.020 0.000 1.223 154 L HN 0.711 nan 8.230 nan 0.000 0.421 155 T N 5.211 119.693 114.554 -0.119 0.000 2.841 155 T HA 0.386 4.737 4.350 0.001 0.000 0.285 155 T C -1.467 173.103 174.700 -0.216 0.000 0.991 155 T CA -0.236 61.763 62.100 -0.167 0.000 0.966 155 T CB 1.240 69.998 68.868 -0.183 0.000 0.962 155 T HN 0.410 nan 8.240 nan 0.000 0.438 156 Y N 3.140 123.288 120.300 -0.253 0.000 2.344 156 Y HA 0.554 5.105 4.550 0.001 0.000 0.328 156 Y C -1.369 174.493 175.900 -0.064 0.000 1.067 156 Y CA -0.743 57.213 58.100 -0.240 0.000 1.247 156 Y CB 0.874 39.148 38.460 -0.310 0.000 1.113 156 Y HN 0.447 nan 8.280 nan 0.000 0.465 157 V N 4.379 124.269 119.914 -0.040 0.000 2.487 157 V HA 0.576 4.696 4.120 0.001 0.000 0.298 157 V C -0.444 175.620 176.094 -0.050 0.000 1.028 157 V CA -0.596 61.767 62.300 0.105 0.000 0.860 157 V CB 1.925 33.919 31.823 0.286 0.000 0.991 157 V HN 0.668 nan 8.190 nan 0.000 0.427 158 T N 3.731 118.277 114.554 -0.012 0.000 3.066 158 T HA 0.538 4.889 4.350 0.001 0.000 0.318 158 T C 0.213 174.881 174.700 -0.054 0.000 0.979 158 T CA 0.003 62.059 62.100 -0.074 0.000 1.025 158 T CB 0.487 69.296 68.868 -0.098 0.000 1.002 158 T HN 1.007 nan 8.240 nan 0.000 0.453 159 G N 4.206 112.985 108.800 -0.035 0.000 2.432 159 G HA2 0.494 4.454 3.960 0.001 0.000 0.239 159 G HA3 0.494 4.454 3.960 0.001 0.000 0.239 159 G C -0.401 174.448 174.900 -0.084 0.000 1.291 159 G CA -0.366 44.710 45.100 -0.040 0.000 0.863 159 G HN 0.647 nan 8.290 nan 0.000 0.560 160 R N 1.108 121.502 120.500 -0.177 0.000 2.575 160 R HA 0.441 4.781 4.340 0.001 0.000 0.293 160 R C 0.567 176.708 176.300 -0.264 0.000 0.983 160 R CA -0.552 55.374 56.100 -0.289 0.000 0.887 160 R CB 1.694 31.555 30.300 -0.731 0.000 1.184 160 R HN 0.668 nan 8.270 nan 0.000 0.445 161 G N 0.969 109.675 108.800 -0.157 0.000 2.588 161 G HA2 0.072 4.032 3.960 0.001 0.000 0.278 161 G HA3 0.072 4.032 3.960 0.001 0.000 0.278 161 G C 0.507 175.200 174.900 -0.345 0.000 1.307 161 G CA -0.397 44.641 45.100 -0.102 0.000 1.016 161 G HN 0.455 nan 8.290 nan 0.000 0.503 162 K N -0.268 120.076 120.400 -0.093 0.000 2.280 162 K HA -0.064 4.256 4.320 0.001 0.000 0.202 162 K C 2.090 178.646 176.600 -0.073 0.000 1.047 162 K CA 1.420 57.662 56.287 -0.074 0.000 0.942 162 K CB -0.054 32.459 32.500 0.021 0.000 0.739 162 K HN 0.781 nan 8.250 nan 0.000 0.457 163 W N 0.103 121.435 121.300 0.053 0.000 2.374 163 W HA -0.224 4.436 4.660 0.001 0.000 0.288 163 W C 1.505 178.050 176.519 0.044 0.000 1.218 163 W CA 0.412 57.782 57.345 0.042 0.000 1.245 163 W CB -1.228 28.253 29.460 0.036 0.000 1.126 163 W HN 0.066 nan 8.180 nan 0.000 0.545 164 Y N 2.622 122.243 120.300 -1.132 0.000 2.181 164 Y HA -0.027 4.523 4.550 0.001 0.000 0.288 164 Y C 2.785 178.424 175.900 -0.435 0.000 1.146 164 Y CA 2.784 60.271 58.100 -1.021 0.000 1.164 164 Y CB -0.755 36.974 38.460 -1.219 0.000 0.982 164 Y HN -0.081 nan 8.280 nan 0.000 0.515 165 G N -0.458 108.263 108.800 -0.131 0.000 2.776 165 G HA2 -0.130 3.830 3.960 0.001 0.000 0.209 165 G HA3 -0.130 3.830 3.960 0.001 0.000 0.209 165 G C 1.244 176.098 174.900 -0.075 0.000 1.145 165 G CA 0.242 45.296 45.100 -0.077 0.000 0.791 165 G HN 0.360 nan 8.290 nan 0.000 0.530 166 K N 0.481 120.847 120.400 -0.057 0.000 2.414 166 K HA 0.168 4.489 4.320 0.001 0.000 0.204 166 K C 0.660 177.258 176.600 -0.005 0.000 1.026 166 K CA -0.083 56.200 56.287 -0.007 0.000 1.108 166 K CB 0.767 33.293 32.500 0.044 0.000 0.855 166 K HN 0.329 nan 8.250 nan 0.000 0.517 167 S N -0.571 115.068 115.700 -0.102 0.000 2.747 167 S HA 0.190 4.660 4.470 0.001 0.000 0.300 167 S C 1.156 175.654 174.600 -0.170 0.000 1.121 167 S CA -1.095 57.037 58.200 -0.114 0.000 0.995 167 S CB 0.414 63.475 63.200 -0.232 0.000 1.113 167 S HN 0.460 nan 8.310 nan 0.000 0.547 168 W N 0.634 121.902 121.300 -0.055 0.000 2.387 168 W HA -0.048 4.612 4.660 0.001 0.000 0.272 168 W C 0.754 177.194 176.519 -0.131 0.000 1.224 168 W CA 0.834 58.137 57.345 -0.069 0.000 1.210 168 W CB -0.890 28.563 29.460 -0.011 0.000 1.125 168 W HN 0.678 nan 8.180 nan 0.000 0.572 169 K N 1.280 121.051 120.400 -1.047 0.000 2.280 169 K HA -0.118 4.203 4.320 0.001 0.000 0.202 169 K C 1.973 178.218 176.600 -0.592 0.000 1.047 169 K CA 1.875 57.450 56.287 -1.185 0.000 0.942 169 K CB -0.244 31.240 32.500 -1.693 0.000 0.739 169 K HN 0.238 nan 8.250 nan 0.000 0.457 170 V N -1.579 118.069 119.914 -0.443 0.000 3.647 170 V HA 0.082 4.202 4.120 0.001 0.000 0.279 170 V C 0.090 176.137 176.094 -0.078 0.000 1.314 170 V CA -0.227 61.961 62.300 -0.187 0.000 1.125 170 V CB -0.200 31.543 31.823 -0.133 0.000 0.907 170 V HN 0.016 nan 8.190 nan 0.000 0.434 171 D N 1.460 121.831 120.400 -0.048 0.000 2.380 171 D HA 0.121 4.761 4.640 0.001 0.000 0.230 171 D C 1.102 177.410 176.300 0.014 0.000 1.154 171 D CA 0.020 54.020 54.000 0.000 0.000 0.859 171 D CB 1.577 42.392 40.800 0.025 0.000 1.045 171 D HN 0.487 nan 8.370 nan 0.000 0.495 172 E N 2.951 123.157 120.200 0.010 0.000 2.160 172 E HA -0.223 4.127 4.350 0.001 0.000 0.195 172 E C 1.537 178.154 176.600 0.028 0.000 0.991 172 E CA 1.036 57.446 56.400 0.017 0.000 0.810 172 E CB 0.190 29.904 29.700 0.023 0.000 0.742 172 E HN 0.592 nan 8.360 nan 0.000 0.466 173 A N 0.874 123.707 122.820 0.022 0.000 1.969 173 A HA -0.157 4.163 4.320 0.001 0.000 0.218 173 A C 1.919 179.469 177.584 -0.056 0.000 1.169 173 A CA 1.318 53.369 52.037 0.023 0.000 0.635 173 A CB -0.123 18.874 19.000 -0.003 0.000 0.810 173 A HN 0.118 nan 8.150 nan 0.000 0.445 174 K N -0.424 119.907 120.400 -0.115 0.000 2.202 174 K HA -0.008 4.312 4.320 0.001 0.000 0.201 174 K C 2.072 178.766 176.600 0.156 0.000 1.051 174 K CA 1.264 57.420 56.287 -0.218 0.000 0.977 174 K CB 0.054 32.434 32.500 -0.199 0.000 0.792 174 K HN 0.594 nan 8.250 nan 0.000 0.469 175 S N -1.216 114.608 115.700 0.207 0.000 2.506 175 S HA 0.180 4.650 4.470 0.001 0.000 0.219 175 S C 1.451 176.095 174.600 0.073 0.000 1.031 175 S CA 0.435 58.807 58.200 0.286 0.000 0.911 175 S CB 0.855 64.161 63.200 0.177 0.000 0.812 175 S HN 0.366 nan 8.310 nan 0.000 0.497 176 G N 0.760 109.552 108.800 -0.014 0.000 2.176 176 G HA2 0.243 4.203 3.960 0.001 0.000 0.253 176 G HA3 0.243 4.203 3.960 0.001 0.000 0.253 176 G C 1.098 175.942 174.900 -0.094 0.000 0.979 176 G CA 0.156 45.178 45.100 -0.129 0.000 0.641 176 G HN 1.942 nan 8.290 nan 0.000 0.530 177 G N -1.764 107.018 108.800 -0.031 0.000 2.756 177 G HA2 0.130 4.090 3.960 0.001 0.000 0.678 177 G HA3 0.130 4.090 3.960 0.001 0.000 0.678 177 G C 0.540 175.444 174.900 0.005 0.000 1.349 177 G CA 0.133 45.225 45.100 -0.013 0.000 0.847 177 G HN 1.543 nan 8.290 nan 0.000 0.548 178 L N 0.642 121.884 121.223 0.033 0.000 2.046 178 L HA 0.277 4.617 4.340 0.001 0.000 0.208 178 L C 3.159 180.053 176.870 0.040 0.000 1.077 178 L CA 3.410 58.285 54.840 0.058 0.000 0.747 178 L CB -0.930 41.161 42.059 0.055 0.000 0.896 178 L HN 1.586 nan 8.230 nan 0.000 0.432 179 A N -2.067 120.775 122.820 0.037 0.000 2.070 179 A HA -0.149 4.171 4.320 0.001 0.000 0.220 179 A C 2.182 179.733 177.584 -0.055 0.000 1.159 179 A CA 2.125 54.185 52.037 0.038 0.000 0.656 179 A CB -0.855 18.174 19.000 0.047 0.000 0.800 179 A HN 0.529 nan 8.150 nan 0.000 0.453 180 T N -0.596 113.904 114.554 -0.091 0.000 2.837 180 T HA -0.049 4.301 4.350 0.001 0.000 0.248 180 T C 1.985 176.645 174.700 -0.067 0.000 1.033 180 T CA 1.161 63.184 62.100 -0.129 0.000 1.150 180 T CB -0.358 68.408 68.868 -0.170 0.000 0.865 180 T HN 0.579 nan 8.240 nan 0.000 0.425 181 N N 1.017 119.717 118.700 -0.001 0.000 2.084 181 N HA -0.065 4.675 4.740 0.001 0.000 0.190 181 N C 1.558 177.133 175.510 0.108 0.000 1.030 181 N CA 1.293 54.389 53.050 0.076 0.000 0.849 181 N CB -0.195 38.348 38.487 0.093 0.000 1.012 181 N HN 0.180 nan 8.380 nan 0.000 0.423 182 I N -0.634 119.992 120.570 0.093 0.000 2.556 182 I HA 0.170 4.341 4.170 0.001 0.000 0.251 182 I C 2.292 178.369 176.117 -0.067 0.000 1.105 182 I CA 0.952 62.325 61.300 0.121 0.000 1.436 182 I CB -1.743 36.333 38.000 0.126 0.000 1.139 182 I HN 0.185 nan 8.210 nan 0.000 0.438 183 G N 1.145 109.831 108.800 -0.190 0.000 2.471 183 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 183 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 183 G C 1.740 176.183 174.900 -0.761 0.000 1.125 183 G CA 0.279 44.987 45.100 -0.653 0.000 0.775 183 G HN 0.280 nan 8.290 nan 0.000 0.548 184 I N 0.451 120.827 120.570 -0.323 0.000 2.335 184 I HA -0.201 3.970 4.170 0.001 0.000 0.251 184 I C 2.474 178.409 176.117 -0.304 0.000 1.129 184 I CA 1.168 62.312 61.300 -0.261 0.000 1.402 184 I CB -0.205 37.662 38.000 -0.221 0.000 1.069 184 I HN 0.209 nan 8.210 nan 0.000 0.424 185 H N 0.199 119.141 119.070 -0.212 0.000 2.289 185 H HA -0.248 4.309 4.556 0.001 0.000 0.296 185 H C 2.222 177.478 175.328 -0.120 0.000 1.091 185 H CA 2.496 58.497 56.048 -0.078 0.000 1.274 185 H CB -0.925 28.926 29.762 0.148 0.000 1.364 185 H HN 0.605 nan 8.280 nan 0.000 0.490 186 F N -0.858 118.959 119.950 -0.222 0.000 2.335 186 F HA 0.034 4.561 4.527 0.001 0.000 0.296 186 F C 2.129 177.736 175.800 -0.321 0.000 1.091 186 F CA 0.181 58.020 58.000 -0.269 0.000 1.399 186 F CB -1.018 37.785 39.000 -0.328 0.000 1.067 186 F HN -0.168 nan 8.300 nan 0.000 0.520 187 F N 1.778 121.317 119.950 -0.685 0.000 2.216 187 F HA -0.105 4.422 4.527 0.001 0.000 0.300 187 F C 2.249 177.931 175.800 -0.197 0.000 1.085 187 F CA 1.600 59.337 58.000 -0.439 0.000 1.326 187 F CB -1.112 37.526 39.000 -0.603 0.000 1.027 187 F HN 0.154 nan 8.300 nan 0.000 0.497 188 D N -0.007 120.368 120.400 -0.042 0.000 2.123 188 D HA -0.161 4.479 4.640 0.001 0.000 0.200 188 D C 2.183 178.494 176.300 0.018 0.000 0.976 188 D CA 0.680 54.654 54.000 -0.043 0.000 0.831 188 D CB -0.109 40.613 40.800 -0.129 0.000 0.974 188 D HN 0.100 nan 8.370 nan 0.000 0.469 189 L N 0.371 121.615 121.223 0.034 0.000 2.042 189 L HA -0.104 4.237 4.340 0.001 0.000 0.210 189 L C 1.972 178.932 176.870 0.149 0.000 1.076 189 L CA 1.610 56.530 54.840 0.132 0.000 0.749 189 L CB -0.612 41.490 42.059 0.072 0.000 0.893 189 L HN 0.214 nan 8.230 nan 0.000 0.432 190 L N -0.675 120.639 121.223 0.153 0.000 2.056 190 L HA -0.155 4.185 4.340 0.001 0.000 0.207 190 L C 2.694 179.670 176.870 0.176 0.000 1.078 190 L CA 1.167 56.141 54.840 0.224 0.000 0.749 190 L CB -1.005 41.235 42.059 0.302 0.000 0.901 190 L HN 0.384 nan 8.230 nan 0.000 0.433 191 A N -0.623 122.285 122.820 0.146 0.000 1.933 191 A HA -0.266 4.054 4.320 0.001 0.000 0.218 191 A C 2.012 179.671 177.584 0.126 0.000 1.175 191 A CA 1.463 53.572 52.037 0.121 0.000 0.628 191 A CB -1.011 18.037 19.000 0.081 0.000 0.814 191 A HN 0.628 nan 8.150 nan 0.000 0.444 192 W N 0.618 121.857 121.300 -0.102 0.000 2.358 192 W HA -0.123 4.537 4.660 0.001 0.000 0.303 192 W C 1.681 178.075 176.519 -0.208 0.000 1.208 192 W CA 1.781 59.045 57.345 -0.136 0.000 1.274 192 W CB -0.383 28.980 29.460 -0.162 0.000 1.138 192 W HN 0.250 nan 8.180 nan 0.000 0.515 193 L N -1.296 119.708 121.223 -0.365 0.000 2.162 193 L HA -0.060 4.280 4.340 0.001 0.000 0.205 193 L C 1.523 177.946 176.870 -0.745 0.000 1.086 193 L CA 0.860 55.162 54.840 -0.898 0.000 0.778 193 L CB -0.526 40.617 42.059 -1.527 0.000 0.928 193 L HN -0.140 nan 8.230 nan 0.000 0.446 194 F N -1.087 118.851 119.950 -0.020 0.000 2.798 194 F HA 0.468 4.995 4.527 0.001 0.000 0.328 194 F C 1.216 177.022 175.800 0.011 0.000 1.098 194 F CA 0.020 58.016 58.000 -0.006 0.000 1.172 194 F CB 0.011 39.017 39.000 0.011 0.000 1.072 194 F HN 0.055 nan 8.300 nan 0.000 0.555 195 G N 1.239 110.121 108.800 0.136 0.000 2.527 195 G HA2 -0.248 3.712 3.960 0.001 0.000 0.227 195 G HA3 -0.248 3.712 3.960 0.001 0.000 0.227 195 G C -0.294 174.663 174.900 0.095 0.000 1.291 195 G CA -0.618 44.542 45.100 0.100 0.000 0.904 195 G HN 0.363 nan 8.290 nan 0.000 0.577 196 R N 0.688 121.230 120.500 0.069 0.000 2.490 196 R HA 0.559 4.899 4.340 0.001 0.000 0.280 196 R C 0.686 177.016 176.300 0.049 0.000 1.077 196 R CA 0.231 56.360 56.100 0.048 0.000 1.065 196 R CB 0.350 30.672 30.300 0.037 0.000 1.003 196 R HN 1.432 nan 8.270 nan 0.000 0.470 197 A N 5.586 128.423 122.820 0.029 0.000 2.347 197 A HA 0.219 4.540 4.320 0.001 0.000 0.287 197 A C 0.747 178.347 177.584 0.026 0.000 1.199 197 A CA -0.422 51.627 52.037 0.021 0.000 0.851 197 A CB 0.219 19.210 19.000 -0.016 0.000 1.118 197 A HN 0.898 nan 8.150 nan 0.000 0.525 198 L N 1.185 122.438 121.223 0.050 0.000 2.554 198 L HA 0.198 4.538 4.340 0.001 0.000 0.225 198 L C 0.553 177.504 176.870 0.136 0.000 1.104 198 L CA 0.345 55.229 54.840 0.074 0.000 0.866 198 L CB -0.110 41.991 42.059 0.070 0.000 1.047 198 L HN 0.896 nan 8.230 nan 0.000 0.468 199 H N -0.764 118.311 119.070 0.009 0.000 3.026 199 H HA 0.582 5.138 4.556 0.001 0.000 0.352 199 H C -1.683 173.660 175.328 0.025 0.000 1.090 199 H CA -0.625 55.441 56.048 0.030 0.000 1.268 199 H CB 1.757 31.552 29.762 0.056 0.000 1.816 199 H HN -0.282 nan 8.280 nan 0.000 0.518 200 V N 4.890 124.498 119.914 -0.511 0.000 2.638 200 V HA 0.430 4.550 4.120 0.001 0.000 0.306 200 V C -0.641 175.244 176.094 -0.349 0.000 1.052 200 V CA -0.696 61.427 62.300 -0.295 0.000 0.885 200 V CB 1.889 33.626 31.823 -0.144 0.000 0.999 200 V HN 0.846 nan 8.190 nan 0.000 0.424 201 E N 2.071 122.199 120.200 -0.121 0.000 2.340 201 E HA 0.690 5.041 4.350 0.001 0.000 0.273 201 E C -1.668 174.870 176.600 -0.103 0.000 0.891 201 E CA -0.756 55.617 56.400 -0.044 0.000 0.757 201 E CB 3.273 33.054 29.700 0.136 0.000 1.231 201 E HN 0.408 nan 8.360 nan 0.000 0.439 202 V N 3.013 122.876 119.914 -0.086 0.000 2.540 202 V HA 0.308 4.429 4.120 0.001 0.000 0.302 202 V C -0.739 175.309 176.094 -0.076 0.000 1.035 202 V CA -0.077 62.139 62.300 -0.141 0.000 0.873 202 V CB 1.219 33.066 31.823 0.039 0.000 0.992 202 V HN 0.830 nan 8.190 nan 0.000 0.428 203 H N 4.583 123.602 119.070 -0.086 0.000 2.855 203 H HA 0.703 5.260 4.556 0.001 0.000 0.259 203 H C 0.468 175.766 175.328 -0.051 0.000 0.972 203 H CA 0.388 56.400 56.048 -0.060 0.000 1.213 203 H CB 1.326 31.040 29.762 -0.081 0.000 1.451 203 H HN 0.727 nan 8.280 nan 0.000 0.484 204 A N 1.220 124.051 122.820 0.017 0.000 2.520 204 A HA 0.637 4.957 4.320 0.001 0.000 0.298 204 A C -1.046 176.525 177.584 -0.022 0.000 1.051 204 A CA -0.712 51.327 52.037 0.004 0.000 0.690 204 A CB 1.640 20.640 19.000 -0.000 0.000 1.281 204 A HN 0.269 nan 8.150 nan 0.000 0.402 205 R N 1.842 122.344 120.500 0.004 0.000 2.985 205 R HA 0.408 4.748 4.340 0.001 0.000 0.259 205 R C -0.646 175.662 176.300 0.015 0.000 1.815 205 R CA 0.414 56.522 56.100 0.013 0.000 1.278 205 R CB 0.870 31.191 30.300 0.033 0.000 1.403 205 R HN 1.028 nan 8.270 nan 0.000 0.534 206 T N -1.056 113.500 114.554 0.004 0.000 2.905 206 T HA 0.504 4.855 4.350 0.001 0.000 0.283 206 T C -1.887 172.820 174.700 0.011 0.000 1.031 206 T CA -1.734 60.374 62.100 0.014 0.000 1.002 206 T CB 1.744 70.627 68.868 0.025 0.000 1.200 206 T HN 0.083 nan 8.240 nan 0.000 0.560 207 P HA -0.010 nan 4.420 nan 0.000 0.219 207 P C 1.221 178.523 177.300 0.003 0.000 1.146 207 P CA 1.325 64.434 63.100 0.016 0.000 0.808 207 P CB -0.162 31.547 31.700 0.016 0.000 0.779 208 T N -5.883 108.669 114.554 -0.003 0.000 3.040 208 T HA 0.299 4.649 4.350 0.001 0.000 0.266 208 T C 0.288 174.952 174.700 -0.060 0.000 1.005 208 T CA -0.182 61.904 62.100 -0.022 0.000 0.906 208 T CB -0.098 68.784 68.868 0.024 0.000 1.082 208 T HN -0.207 nan 8.240 nan 0.000 0.531 209 V N 2.041 121.898 119.914 -0.095 0.000 2.686 209 V HA 0.626 4.747 4.120 0.001 0.000 0.306 209 V C -1.435 174.538 176.094 -0.202 0.000 1.065 209 V CA -0.992 61.147 62.300 -0.269 0.000 0.894 209 V CB 2.052 33.709 31.823 -0.277 0.000 1.004 209 V HN 0.236 nan 8.190 nan 0.000 0.424 210 N N 2.194 120.757 118.700 -0.229 0.000 2.240 210 N HA 0.919 5.659 4.740 0.001 0.000 0.302 210 N C -0.725 174.627 175.510 -0.264 0.000 1.106 210 N CA -0.285 52.724 53.050 -0.068 0.000 0.778 210 N CB 2.296 40.934 38.487 0.252 0.000 1.431 210 N HN 1.027 nan 8.380 nan 0.000 0.479 211 A N -0.145 122.392 122.820 -0.473 0.000 2.572 211 A HA 0.962 5.282 4.320 0.001 0.000 0.295 211 A C -0.333 176.453 177.584 -1.330 0.000 1.072 211 A CA -0.107 51.370 52.037 -0.933 0.000 0.691 211 A CB 1.450 20.220 19.000 -0.383 0.000 1.291 211 A HN 0.769 nan 8.150 nan 0.000 0.404 212 G N -1.066 106.561 108.800 -1.955 0.000 2.500 212 G HA2 0.568 4.529 3.960 0.001 0.000 0.299 212 G HA3 0.568 4.529 3.960 0.001 0.000 0.299 212 G C -2.141 172.166 174.900 -0.990 0.000 1.242 212 G CA -0.020 44.171 45.100 -1.514 0.000 0.859 212 G HN 1.835 nan 8.290 nan 0.000 0.481 213 Y N -0.306 119.740 120.300 -0.423 0.000 2.479 213 Y HA 0.763 5.314 4.550 0.001 0.000 0.338 213 Y C -1.498 174.577 175.900 0.292 0.000 1.055 213 Y CA -1.064 57.074 58.100 0.065 0.000 1.023 213 Y CB 1.629 40.188 38.460 0.164 0.000 1.287 213 Y HN 0.559 nan 8.280 nan 0.000 0.447 214 L N 4.824 125.917 121.223 -0.217 0.000 2.370 214 L HA 0.626 4.966 4.340 0.001 0.000 0.266 214 L C -1.050 175.517 176.870 -0.505 0.000 1.002 214 L CA -0.951 53.766 54.840 -0.205 0.000 0.818 214 L CB 2.492 44.590 42.059 0.066 0.000 1.325 214 L HN 0.599 nan 8.230 nan 0.000 0.418 215 E N 2.316 122.385 120.200 -0.218 0.000 2.155 215 E HA 0.548 4.898 4.350 0.001 0.000 0.264 215 E C -1.341 175.252 176.600 -0.012 0.000 0.886 215 E CA -0.689 55.643 56.400 -0.112 0.000 0.752 215 E CB 2.311 32.014 29.700 0.005 0.000 1.133 215 E HN 0.210 nan 8.360 nan 0.000 0.414 216 L N 2.034 123.252 121.223 -0.009 0.000 2.331 216 L HA 0.232 4.572 4.340 0.001 0.000 0.268 216 L C 1.477 178.374 176.870 0.044 0.000 1.015 216 L CA 0.024 54.889 54.840 0.043 0.000 0.807 216 L CB 0.830 42.951 42.059 0.103 0.000 1.293 216 L HN 0.569 nan 8.230 nan 0.000 0.451 217 E N 1.080 121.320 120.200 0.067 0.000 2.114 217 E HA -0.214 4.137 4.350 0.001 0.000 0.199 217 E C 1.272 177.909 176.600 0.062 0.000 1.008 217 E CA 1.557 57.994 56.400 0.061 0.000 0.810 217 E CB -0.058 29.682 29.700 0.066 0.000 0.739 217 E HN 0.875 nan 8.360 nan 0.000 0.456 218 G N -0.923 107.939 108.800 0.103 0.000 3.159 218 G HA2 0.489 4.449 3.960 0.001 0.000 0.232 218 G HA3 0.489 4.449 3.960 0.001 0.000 0.232 218 G C -0.175 174.678 174.900 -0.078 0.000 1.116 218 G CA 0.362 45.526 45.100 0.106 0.000 0.767 218 G HN 0.312 nan 8.290 nan 0.000 0.547 219 A N 0.372 123.080 122.820 -0.188 0.000 2.599 219 A HA 0.698 5.018 4.320 0.001 0.000 0.294 219 A C -0.687 176.764 177.584 -0.222 0.000 1.055 219 A CA -1.020 50.774 52.037 -0.404 0.000 0.683 219 A CB 0.951 19.256 19.000 -1.159 0.000 1.278 219 A HN 0.408 nan 8.150 nan 0.000 0.412 220 R N 0.373 120.778 120.500 -0.158 0.000 2.486 220 R HA 0.829 5.169 4.340 0.001 0.000 0.286 220 R C -1.373 174.890 176.300 -0.062 0.000 0.999 220 R CA -0.619 55.426 56.100 -0.090 0.000 0.993 220 R CB 1.473 31.826 30.300 0.089 0.000 1.084 220 R HN 0.462 nan 8.270 nan 0.000 0.487 221 V N 2.769 122.651 119.914 -0.053 0.000 2.567 221 V HA 0.371 4.492 4.120 0.001 0.000 0.298 221 V C -0.460 175.813 176.094 0.300 0.000 1.047 221 V CA -0.885 61.485 62.300 0.116 0.000 0.880 221 V CB 1.730 33.650 31.823 0.162 0.000 1.009 221 V HN 0.755 nan 8.190 nan 0.000 0.429 222 R N 5.281 125.991 120.500 0.351 0.000 2.265 222 R HA 0.566 4.906 4.340 0.001 0.000 0.319 222 R C -0.843 175.711 176.300 0.424 0.000 1.006 222 R CA -0.365 55.964 56.100 0.382 0.000 0.880 222 R CB 1.449 31.898 30.300 0.250 0.000 1.077 222 R HN 0.834 nan 8.270 nan 0.000 0.454 223 W N 3.195 124.653 121.300 0.263 0.000 2.950 223 W HA 0.607 5.267 4.660 0.001 0.000 0.340 223 W C -1.939 174.511 176.519 -0.115 0.000 1.139 223 W CA -1.432 55.941 57.345 0.047 0.000 1.188 223 W CB 0.792 30.222 29.460 -0.050 0.000 1.426 223 W HN 0.435 nan 8.180 nan 0.000 0.531 224 F N 3.783 123.508 119.950 -0.375 0.000 2.588 224 F HA 0.608 5.136 4.527 0.001 0.000 0.314 224 F C -2.060 173.589 175.800 -0.253 0.000 1.134 224 F CA -1.022 56.647 58.000 -0.552 0.000 0.961 224 F CB 1.780 39.998 39.000 -1.304 0.000 1.239 224 F HN 0.294 nan 8.300 nan 0.000 0.448 225 L N 5.359 126.264 121.223 -0.530 0.000 2.409 225 L HA 0.833 5.173 4.340 0.001 0.000 0.272 225 L C -1.374 175.225 176.870 -0.452 0.000 0.980 225 L CA -0.016 54.703 54.840 -0.202 0.000 0.826 225 L CB 1.810 43.989 42.059 0.200 0.000 1.268 225 L HN 0.556 nan 8.230 nan 0.000 0.407 226 S N 3.594 119.185 115.700 -0.182 0.000 2.556 226 S HA 0.599 5.069 4.470 0.001 0.000 0.271 226 S C 0.197 174.799 174.600 0.003 0.000 1.135 226 S CA -0.560 57.561 58.200 -0.132 0.000 0.858 226 S CB 1.218 64.367 63.200 -0.084 0.000 1.114 226 S HN 0.737 nan 8.310 nan 0.000 0.468 227 I N -0.050 120.488 120.570 -0.053 0.000 3.941 227 I HA 0.488 4.659 4.170 0.001 0.000 0.335 227 I C -0.015 176.072 176.117 -0.050 0.000 1.402 227 I CA -0.307 60.920 61.300 -0.121 0.000 1.112 227 I CB 0.159 37.934 38.000 -0.375 0.000 1.043 227 I HN 0.323 nan 8.210 nan 0.000 0.395 228 D N 4.082 124.542 120.400 0.100 0.000 2.359 228 D HA 0.229 4.869 4.640 0.001 0.000 0.230 228 D C -1.504 174.905 176.300 0.182 0.000 1.118 228 D CA -2.544 51.544 54.000 0.147 0.000 0.844 228 D CB 1.727 42.684 40.800 0.262 0.000 1.059 228 D HN 0.054 nan 8.370 nan 0.000 0.493 229 P HA -0.106 nan 4.420 nan 0.000 0.234 229 P C 1.034 178.342 177.300 0.013 0.000 1.167 229 P CA 0.445 63.578 63.100 0.056 0.000 0.763 229 P CB 0.049 31.757 31.700 0.013 0.000 0.835 230 S N -1.342 114.322 115.700 -0.060 0.000 2.474 230 S HA -0.089 4.382 4.470 0.001 0.000 0.235 230 S C 1.457 175.868 174.600 -0.315 0.000 0.997 230 S CA 0.553 58.620 58.200 -0.220 0.000 0.949 230 S CB -1.431 61.565 63.200 -0.339 0.000 0.766 230 S HN 0.002 nan 8.310 nan 0.000 0.517 231 F N 1.802 121.753 119.950 0.002 0.000 2.789 231 F HA 0.353 4.881 4.527 0.001 0.000 0.300 231 F C 0.834 176.636 175.800 0.003 0.000 1.132 231 F CA -0.567 57.425 58.000 -0.014 0.000 1.404 231 F CB -0.226 38.922 39.000 0.246 0.000 1.114 231 F HN -0.029 nan 8.300 nan 0.000 0.584 232 V N 2.656 122.648 119.914 0.130 0.000 2.599 232 V HA -0.010 4.110 4.120 0.001 0.000 0.300 232 V C -1.804 174.195 176.094 -0.158 0.000 1.034 232 V CA -1.502 60.804 62.300 0.010 0.000 1.115 232 V CB 0.068 31.890 31.823 -0.001 0.000 0.934 232 V HN -0.096 nan 8.190 nan 0.000 0.485 233 P HA -0.007 nan 4.420 nan 0.000 0.265 233 P C 0.867 178.039 177.300 -0.213 0.000 1.187 233 P CA 0.228 63.142 63.100 -0.311 0.000 0.766 233 P CB 0.572 32.006 31.700 -0.443 0.000 0.820 234 E N 5.848 125.940 120.200 -0.180 0.000 2.097 234 E HA -0.209 4.142 4.350 0.001 0.000 0.196 234 E C -0.752 175.784 176.600 -0.107 0.000 1.000 234 E CA 1.974 58.293 56.400 -0.136 0.000 0.804 234 E CB -1.217 28.409 29.700 -0.123 0.000 0.740 234 E HN 0.412 nan 8.360 nan 0.000 0.454 235 P HA -0.153 nan 4.420 nan 0.000 0.217 235 P C 1.251 178.510 177.300 -0.068 0.000 1.150 235 P CA 1.242 64.298 63.100 -0.075 0.000 0.832 235 P CB -0.060 31.601 31.700 -0.066 0.000 0.787 236 L N -1.240 119.928 121.223 -0.091 0.000 2.179 236 L HA 0.024 4.365 4.340 0.001 0.000 0.208 236 L C 2.911 179.748 176.870 -0.056 0.000 1.096 236 L CA 0.895 55.695 54.840 -0.066 0.000 0.779 236 L CB -0.603 41.407 42.059 -0.082 0.000 0.922 236 L HN -0.145 nan 8.230 nan 0.000 0.443 237 R N 0.108 120.563 120.500 -0.075 0.000 2.091 237 R HA -0.141 4.200 4.340 0.001 0.000 0.238 237 R C 2.428 178.698 176.300 -0.049 0.000 1.136 237 R CA 1.306 57.369 56.100 -0.062 0.000 0.959 237 R CB -0.175 30.076 30.300 -0.082 0.000 0.856 237 R HN 0.254 nan 8.270 nan 0.000 0.437 238 R N 0.267 120.736 120.500 -0.052 0.000 2.159 238 R HA -0.151 4.189 4.340 0.001 0.000 0.237 238 R C 1.320 177.603 176.300 -0.028 0.000 1.131 238 R CA 1.296 57.371 56.100 -0.041 0.000 0.982 238 R CB 0.043 30.318 30.300 -0.042 0.000 0.868 238 R HN 0.295 nan 8.270 nan 0.000 0.453 239 Q N -1.342 118.442 119.800 -0.025 0.000 2.222 239 Q HA 0.141 4.481 4.340 0.001 0.000 0.206 239 Q C 0.412 176.406 176.000 -0.010 0.000 0.877 239 Q CA 0.336 56.130 55.803 -0.014 0.000 0.958 239 Q CB 1.321 30.053 28.738 -0.010 0.000 1.075 239 Q HN 0.494 nan 8.270 nan 0.000 0.483 240 G N 0.790 109.582 108.800 -0.014 0.000 2.143 240 G HA2 -0.224 3.736 3.960 0.001 0.000 0.249 240 G HA3 -0.224 3.736 3.960 0.001 0.000 0.249 240 G C -0.127 174.772 174.900 -0.002 0.000 0.981 240 G CA -0.258 44.838 45.100 -0.007 0.000 0.665 240 G HN 0.044 nan 8.290 nan 0.000 0.528 241 K N 0.079 120.475 120.400 -0.006 0.000 2.298 241 K HA 0.413 4.733 4.320 0.001 0.000 0.280 241 K C 1.274 177.874 176.600 -0.000 0.000 1.032 241 K CA -0.357 55.930 56.287 0.000 0.000 0.958 241 K CB 0.851 33.352 32.500 0.002 0.000 0.978 241 K HN 0.421 nan 8.250 nan 0.000 0.472 242 R N 0.248 120.751 120.500 0.004 0.000 2.397 242 R HA 0.055 4.396 4.340 0.001 0.000 0.241 242 R C 0.250 176.548 176.300 -0.004 0.000 0.914 242 R CA 0.067 56.170 56.100 0.005 0.000 1.071 242 R CB 0.626 30.933 30.300 0.012 0.000 1.116 242 R HN 0.744 nan 8.270 nan 0.000 0.524 243 T N -2.918 111.625 114.554 -0.018 0.000 2.906 243 T HA 0.459 4.810 4.350 0.001 0.000 0.295 243 T C -1.339 173.363 174.700 0.002 0.000 1.075 243 T CA -0.742 61.317 62.100 -0.069 0.000 1.005 243 T CB 2.175 70.931 68.868 -0.187 0.000 1.136 243 T HN 0.080 nan 8.240 nan 0.000 0.498 244 Y N 0.803 120.960 120.300 -0.239 0.000 2.287 244 Y HA 0.525 5.075 4.550 0.001 0.000 0.321 244 Y C -1.310 174.335 175.900 -0.425 0.000 1.173 244 Y CA -1.052 56.905 58.100 -0.239 0.000 1.124 244 Y CB 1.375 39.789 38.460 -0.076 0.000 1.201 244 Y HN 0.841 nan 8.280 nan 0.000 0.421 245 R N 4.436 124.349 120.500 -0.978 0.000 2.358 245 R HA 0.567 4.907 4.340 0.001 0.000 0.309 245 R C -1.105 174.341 176.300 -1.422 0.000 1.026 245 R CA -0.712 54.570 56.100 -1.363 0.000 0.909 245 R CB 1.801 31.058 30.300 -1.739 0.000 1.153 245 R HN 0.523 nan 8.270 nan 0.000 0.515 246 S N 3.779 118.913 115.700 -0.944 0.000 2.557 246 S HA 0.526 4.997 4.470 0.001 0.000 0.291 246 S C -0.873 173.674 174.600 -0.089 0.000 1.116 246 S CA -0.743 57.124 58.200 -0.555 0.000 0.992 246 S CB 1.170 63.910 63.200 -0.766 0.000 1.028 246 S HN 0.605 nan 8.310 nan 0.000 0.484 247 I N 4.570 125.221 120.570 0.135 0.000 2.382 247 I HA 0.742 4.912 4.170 0.001 0.000 0.286 247 I C -0.464 175.717 176.117 0.107 0.000 1.002 247 I CA -0.598 60.800 61.300 0.164 0.000 1.135 247 I CB 1.172 39.315 38.000 0.238 0.000 1.288 247 I HN 0.784 nan 8.210 nan 0.000 0.448 248 A N 7.282 130.148 122.820 0.077 0.000 2.271 248 A HA 0.774 5.094 4.320 0.001 0.000 0.317 248 A C -1.229 176.394 177.584 0.065 0.000 1.245 248 A CA -0.454 51.620 52.037 0.062 0.000 0.857 248 A CB 1.418 20.440 19.000 0.036 0.000 1.175 248 A HN 0.697 nan 8.150 nan 0.000 0.512 249 V N 2.135 122.091 119.914 0.070 0.000 3.098 249 V HA 0.576 4.696 4.120 0.001 0.000 0.294 249 V C -0.446 175.683 176.094 0.058 0.000 1.351 249 V CA 0.350 62.690 62.300 0.066 0.000 0.999 249 V CB 2.005 33.904 31.823 0.127 0.000 1.104 249 V HN 1.190 nan 8.190 nan 0.000 0.438 250 D N 3.580 124.004 120.400 0.040 0.000 2.945 250 D HA -0.107 4.533 4.640 0.001 0.000 0.225 250 D C 1.060 177.381 176.300 0.034 0.000 1.158 250 D CA 2.416 56.439 54.000 0.039 0.000 0.805 250 D CB -1.211 39.622 40.800 0.055 0.000 1.098 250 D HN 2.298 nan 8.370 nan 0.000 0.426 251 G N -0.612 108.206 108.800 0.030 0.000 2.162 251 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 251 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 251 G C 0.096 175.017 174.900 0.034 0.000 0.976 251 G CA 1.033 46.150 45.100 0.028 0.000 0.655 251 G HN 0.864 nan 8.290 nan 0.000 0.533 252 E N -0.656 119.569 120.200 0.042 0.000 2.339 252 E HA 0.799 5.149 4.350 0.001 0.000 0.262 252 E C -0.605 176.029 176.600 0.056 0.000 0.934 252 E CA -1.180 55.249 56.400 0.048 0.000 0.802 252 E CB 1.863 31.593 29.700 0.050 0.000 1.275 252 E HN 0.189 nan 8.360 nan 0.000 0.427 253 E N 0.999 121.235 120.200 0.061 0.000 2.256 253 E HA 0.378 4.729 4.350 0.001 0.000 0.268 253 E C -1.708 174.937 176.600 0.076 0.000 0.877 253 E CA -0.924 55.517 56.400 0.068 0.000 0.757 253 E CB 2.207 31.948 29.700 0.069 0.000 1.183 253 E HN 0.370 nan 8.360 nan 0.000 0.418 254 V N 4.038 124.008 119.914 0.093 0.000 2.409 254 V HA 0.267 4.388 4.120 0.001 0.000 0.291 254 V C -0.191 175.971 176.094 0.113 0.000 1.020 254 V CA -0.762 61.609 62.300 0.118 0.000 0.848 254 V CB 1.550 33.460 31.823 0.144 0.000 0.990 254 V HN 0.621 nan 8.190 nan 0.000 0.430 255 E N 4.560 124.787 120.200 0.044 0.000 2.109 255 E HA 0.303 4.653 4.350 0.001 0.000 0.278 255 E C -0.581 175.988 176.600 -0.052 0.000 0.954 255 E CA -0.528 55.801 56.400 -0.118 0.000 0.779 255 E CB 1.329 30.985 29.700 -0.074 0.000 1.093 255 E HN 0.626 nan 8.360 nan 0.000 0.401 256 F N 2.014 121.877 119.950 -0.145 0.000 2.772 256 F HA 0.375 4.902 4.527 0.001 0.000 0.302 256 F C 1.130 176.916 175.800 -0.023 0.000 1.136 256 F CA -0.645 57.238 58.000 -0.195 0.000 1.322 256 F CB 0.192 38.903 39.000 -0.481 0.000 0.967 256 F HN 0.116 nan 8.300 nan 0.000 0.513 257 S N -0.417 115.207 115.700 -0.128 0.000 2.402 257 S HA -0.164 4.307 4.470 0.001 0.000 0.229 257 S C 0.856 175.580 174.600 0.208 0.000 1.021 257 S CA 0.850 59.031 58.200 -0.032 0.000 0.974 257 S CB -0.308 62.804 63.200 -0.145 0.000 0.800 257 S HN 0.483 nan 8.310 nan 0.000 0.484 258 E N 0.937 121.278 120.200 0.234 0.000 2.415 258 E HA 0.345 4.695 4.350 0.001 0.000 0.260 258 E C 0.966 177.719 176.600 0.254 0.000 1.016 258 E CA 0.680 57.208 56.400 0.212 0.000 0.924 258 E CB -0.221 29.580 29.700 0.168 0.000 0.961 258 E HN 0.294 nan 8.360 nan 0.000 0.459 259 G N 4.244 113.153 108.800 0.182 0.000 2.159 259 G HA2 -0.372 3.588 3.960 0.001 0.000 0.256 259 G HA3 -0.372 3.588 3.960 0.001 0.000 0.256 259 G C 0.657 175.663 174.900 0.175 0.000 0.977 259 G CA 0.252 45.417 45.100 0.108 0.000 0.652 259 G HN 0.631 nan 8.290 nan 0.000 0.531 260 F N 2.275 122.329 119.950 0.173 0.000 2.192 260 F HA -0.080 4.447 4.527 0.001 0.000 0.301 260 F C 2.626 178.529 175.800 0.171 0.000 1.079 260 F CA 2.771 60.901 58.000 0.216 0.000 1.303 260 F CB -0.031 39.073 39.000 0.174 0.000 1.024 260 F HN 0.351 nan 8.300 nan 0.000 0.494 261 T N -3.734 110.974 114.554 0.257 0.000 3.144 261 T HA 0.091 4.441 4.350 0.001 0.000 0.249 261 T C 0.505 175.244 174.700 0.064 0.000 1.089 261 T CA 0.230 62.426 62.100 0.160 0.000 0.989 261 T CB -0.253 68.749 68.868 0.224 0.000 0.992 261 T HN 0.188 nan 8.240 nan 0.000 0.540 262 D N 0.807 121.238 120.400 0.052 0.000 2.696 262 D HA 0.339 4.979 4.640 0.001 0.000 0.269 262 D C 0.660 176.967 176.300 0.012 0.000 1.319 262 D CA -0.061 53.952 54.000 0.022 0.000 0.826 262 D CB 0.782 41.593 40.800 0.018 0.000 1.086 262 D HN 0.396 nan 8.370 nan 0.000 0.481 263 L N -0.650 120.596 121.223 0.039 0.000 3.086 263 L HA 0.150 4.491 4.340 0.001 0.000 0.274 263 L C 1.526 178.419 176.870 0.038 0.000 1.184 263 L CA -0.066 54.781 54.840 0.012 0.000 1.002 263 L CB 0.415 42.452 42.059 -0.037 0.000 1.383 263 L HN -0.065 nan 8.230 nan 0.000 0.582 264 H N -0.115 118.904 119.070 -0.086 0.000 2.387 264 H HA -0.118 4.439 4.556 0.001 0.000 0.299 264 H C 2.175 177.473 175.328 -0.051 0.000 1.090 264 H CA 2.083 58.081 56.048 -0.083 0.000 1.332 264 H CB -0.135 29.501 29.762 -0.210 0.000 1.386 264 H HN 0.082 nan 8.280 nan 0.000 0.516 265 T N 0.012 114.569 114.554 0.005 0.000 2.746 265 T HA -0.172 4.178 4.350 0.001 0.000 0.267 265 T C 1.912 176.626 174.700 0.024 0.000 1.039 265 T CA 1.554 63.628 62.100 -0.044 0.000 1.142 265 T CB -0.107 68.718 68.868 -0.071 0.000 0.866 265 T HN 0.325 nan 8.240 nan 0.000 0.444 266 E N 1.056 121.266 120.200 0.016 0.000 2.110 266 E HA -0.097 4.253 4.350 0.001 0.000 0.193 266 E C 2.069 178.679 176.600 0.015 0.000 0.988 266 E CA 0.887 57.294 56.400 0.012 0.000 0.804 266 E CB -0.625 29.079 29.700 0.007 0.000 0.745 266 E HN 0.271 nan 8.360 nan 0.000 0.458 267 V N 0.130 120.061 119.914 0.029 0.000 2.343 267 V HA -0.271 3.849 4.120 0.001 0.000 0.247 267 V C 1.940 178.011 176.094 -0.037 0.000 1.051 267 V CA 2.068 64.372 62.300 0.007 0.000 1.036 267 V CB -0.712 31.105 31.823 -0.011 0.000 0.654 267 V HN 0.365 nan 8.190 nan 0.000 0.451 268 Y N 0.063 120.285 120.300 -0.131 0.000 2.145 268 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 268 Y C 2.844 178.659 175.900 -0.142 0.000 1.145 268 Y CA 2.143 60.161 58.100 -0.137 0.000 1.148 268 Y CB -0.198 38.181 38.460 -0.134 0.000 0.981 268 Y HN 0.053 nan 8.280 nan 0.000 0.507 269 R N 0.908 121.439 120.500 0.052 0.000 2.083 269 R HA -0.196 4.144 4.340 0.001 0.000 0.237 269 R C 2.057 178.302 176.300 -0.091 0.000 1.137 269 R CA 1.785 57.877 56.100 -0.014 0.000 0.951 269 R CB -0.152 30.143 30.300 -0.007 0.000 0.851 269 R HN 0.289 nan 8.270 nan 0.000 0.434 270 K N -0.668 119.653 120.400 -0.133 0.000 2.057 270 K HA -0.101 4.219 4.320 0.001 0.000 0.207 270 K C 2.072 178.470 176.600 -0.336 0.000 1.049 270 K CA 2.046 58.198 56.287 -0.226 0.000 0.931 270 K CB -0.157 32.169 32.500 -0.289 0.000 0.714 270 K HN 0.258 nan 8.250 nan 0.000 0.440 271 T N 2.240 116.558 114.554 -0.392 0.000 2.708 271 T HA -0.102 4.248 4.350 0.001 0.000 0.266 271 T C 1.864 176.328 174.700 -0.394 0.000 1.037 271 T CA 1.066 62.847 62.100 -0.532 0.000 1.146 271 T CB -0.209 68.355 68.868 -0.506 0.000 0.865 271 T HN 0.128 nan 8.240 nan 0.000 0.435 272 L N 0.736 121.804 121.223 -0.258 0.000 2.265 272 L HA -0.008 4.332 4.340 0.001 0.000 0.215 272 L C 2.688 179.496 176.870 -0.104 0.000 1.117 272 L CA 0.852 55.602 54.840 -0.150 0.000 0.782 272 L CB -0.592 41.416 42.059 -0.084 0.000 0.914 272 L HN 0.242 nan 8.230 nan 0.000 0.441 273 A N -0.374 122.368 122.820 -0.130 0.000 2.251 273 A HA 0.317 4.637 4.320 0.001 0.000 0.209 273 A C 1.698 179.215 177.584 -0.113 0.000 1.187 273 A CA 0.669 52.648 52.037 -0.098 0.000 0.823 273 A CB -0.349 18.598 19.000 -0.088 0.000 0.846 273 A HN 0.505 nan 8.150 nan 0.000 0.486 274 G N -0.594 108.104 108.800 -0.170 0.000 2.137 274 G HA2 -0.234 3.726 3.960 0.001 0.000 0.237 274 G HA3 -0.234 3.726 3.960 0.001 0.000 0.237 274 G C 0.093 174.888 174.900 -0.175 0.000 1.002 274 G CA 0.460 45.470 45.100 -0.150 0.000 0.702 274 G HN 0.613 nan 8.290 nan 0.000 0.515 275 E N -0.031 120.013 120.200 -0.261 0.000 2.651 275 E HA 0.394 4.744 4.350 0.001 0.000 0.208 275 E C 1.478 177.775 176.600 -0.506 0.000 0.997 275 E CA -0.025 56.214 56.400 -0.268 0.000 1.020 275 E CB 0.687 30.271 29.700 -0.192 0.000 1.052 275 E HN 0.506 nan 8.360 nan 0.000 0.465 276 G N 0.397 108.810 108.800 -0.645 0.000 2.651 276 G HA2 0.227 4.187 3.960 0.001 0.000 0.260 276 G HA3 0.227 4.187 3.960 0.001 0.000 0.260 276 G C -0.481 174.066 174.900 -0.590 0.000 1.216 276 G CA -0.497 44.075 45.100 -0.880 0.000 0.913 276 G HN 0.042 nan 8.290 nan 0.000 0.535 277 F N 0.718 120.684 119.950 0.027 0.000 2.350 277 F HA 0.505 5.032 4.527 0.001 0.000 0.365 277 F C 1.026 176.940 175.800 0.190 0.000 1.122 277 F CA -0.749 57.286 58.000 0.059 0.000 1.139 277 F CB 0.922 39.889 39.000 -0.056 0.000 1.220 277 F HN 0.534 nan 8.300 nan 0.000 0.499 278 G N 2.435 111.419 108.800 0.305 0.000 2.583 278 G HA2 0.417 4.377 3.960 0.001 0.000 0.280 278 G HA3 0.417 4.377 3.960 0.001 0.000 0.280 278 G C 0.912 175.852 174.900 0.067 0.000 1.376 278 G CA -0.802 44.384 45.100 0.144 0.000 1.043 278 G HN 0.607 nan 8.290 nan 0.000 0.538 279 L N -0.427 120.792 121.223 -0.007 0.000 2.042 279 L HA -0.115 4.225 4.340 0.001 0.000 0.210 279 L C 2.457 179.340 176.870 0.021 0.000 1.076 279 L CA 1.335 56.176 54.840 0.001 0.000 0.749 279 L CB -0.288 41.758 42.059 -0.022 0.000 0.893 279 L HN 0.373 nan 8.230 nan 0.000 0.432 280 D N -0.171 120.246 120.400 0.030 0.000 2.144 280 D HA -0.177 4.463 4.640 0.001 0.000 0.199 280 D C 2.167 178.499 176.300 0.054 0.000 0.984 280 D CA 1.136 55.159 54.000 0.039 0.000 0.834 280 D CB -0.031 40.796 40.800 0.046 0.000 0.955 280 D HN 0.312 nan 8.370 nan 0.000 0.465 281 E N 0.393 120.640 120.200 0.079 0.000 2.072 281 E HA 0.016 4.367 4.350 0.001 0.000 0.190 281 E C 1.955 178.576 176.600 0.036 0.000 0.982 281 E CA 1.102 57.554 56.400 0.086 0.000 0.803 281 E CB -0.200 29.591 29.700 0.152 0.000 0.755 281 E HN 0.220 nan 8.360 nan 0.000 0.453 282 A N 0.473 123.311 122.820 0.030 0.000 2.072 282 A HA 0.218 4.538 4.320 0.001 0.000 0.216 282 A C 2.217 179.789 177.584 -0.020 0.000 1.156 282 A CA 1.040 53.072 52.037 -0.007 0.000 0.701 282 A CB -0.391 18.615 19.000 0.010 0.000 0.816 282 A HN 0.245 nan 8.150 nan 0.000 0.458 283 A N 0.426 123.243 122.820 -0.005 0.000 1.908 283 A HA -0.181 4.139 4.320 0.001 0.000 0.218 283 A C 1.951 179.517 177.584 -0.031 0.000 1.181 283 A CA 2.133 54.161 52.037 -0.015 0.000 0.627 283 A CB -0.446 18.553 19.000 -0.001 0.000 0.818 283 A HN 0.537 nan 8.150 nan 0.000 0.445 284 E N 0.368 120.556 120.200 -0.020 0.000 2.077 284 E HA -0.064 4.286 4.350 0.001 0.000 0.193 284 E C 1.931 178.491 176.600 -0.067 0.000 0.989 284 E CA 1.716 58.099 56.400 -0.029 0.000 0.800 284 E CB -0.490 29.211 29.700 0.002 0.000 0.746 284 E HN 0.457 nan 8.360 nan 0.000 0.452 285 A N 0.356 123.135 122.820 -0.068 0.000 1.969 285 A HA -0.065 4.255 4.320 0.001 0.000 0.218 285 A C 2.320 179.794 177.584 -0.183 0.000 1.169 285 A CA 1.260 53.230 52.037 -0.110 0.000 0.635 285 A CB -0.627 18.326 19.000 -0.079 0.000 0.810 285 A HN 0.365 nan 8.150 nan 0.000 0.445 286 I N -0.923 119.559 120.570 -0.146 0.000 2.286 286 I HA -0.263 3.907 4.170 0.001 0.000 0.248 286 I C 2.685 178.690 176.117 -0.187 0.000 1.115 286 I CA 1.608 62.804 61.300 -0.173 0.000 1.392 286 I CB -0.273 37.656 38.000 -0.118 0.000 1.065 286 I HN 0.371 nan 8.210 nan 0.000 0.418 287 R N 0.735 121.153 120.500 -0.136 0.000 2.073 287 R HA -0.149 4.191 4.340 0.001 0.000 0.234 287 R C 2.296 178.487 176.300 -0.181 0.000 1.134 287 R CA 1.654 57.686 56.100 -0.114 0.000 0.952 287 R CB -0.158 30.099 30.300 -0.071 0.000 0.850 287 R HN 0.161 nan 8.270 nan 0.000 0.433 288 V N 1.020 120.785 119.914 -0.249 0.000 2.343 288 V HA -0.208 3.913 4.120 0.001 0.000 0.247 288 V C 2.497 178.263 176.094 -0.548 0.000 1.051 288 V CA 1.895 63.966 62.300 -0.382 0.000 1.036 288 V CB -0.757 30.785 31.823 -0.468 0.000 0.654 288 V HN 0.540 nan 8.190 nan 0.000 0.451 289 A N 0.020 122.487 122.820 -0.589 0.000 1.933 289 A HA -0.105 4.216 4.320 0.001 0.000 0.218 289 A C 2.402 179.735 177.584 -0.419 0.000 1.175 289 A CA 2.072 53.756 52.037 -0.588 0.000 0.628 289 A CB -0.714 18.012 19.000 -0.457 0.000 0.814 289 A HN 0.570 nan 8.150 nan 0.000 0.444 290 A N -0.352 122.250 122.820 -0.364 0.000 1.930 290 A HA 0.029 4.349 4.320 0.001 0.000 0.217 290 A C 2.143 179.642 177.584 -0.142 0.000 1.175 290 A CA 1.310 53.148 52.037 -0.333 0.000 0.627 290 A CB -0.535 18.321 19.000 -0.240 0.000 0.815 290 A HN 0.465 nan 8.150 nan 0.000 0.443 291 L N -0.653 120.487 121.223 -0.138 0.000 2.046 291 L HA -0.185 4.155 4.340 0.001 0.000 0.208 291 L C 2.444 179.259 176.870 -0.092 0.000 1.077 291 L CA 1.134 55.923 54.840 -0.084 0.000 0.747 291 L CB -0.527 41.467 42.059 -0.109 0.000 0.896 291 L HN 0.371 nan 8.230 nan 0.000 0.432 292 L N -0.758 120.363 121.223 -0.171 0.000 2.265 292 L HA -0.179 4.161 4.340 0.001 0.000 0.215 292 L C 2.711 179.545 176.870 -0.060 0.000 1.117 292 L CA 0.876 55.646 54.840 -0.116 0.000 0.782 292 L CB -0.439 41.504 42.059 -0.193 0.000 0.914 292 L HN 0.210 nan 8.230 nan 0.000 0.441 293 R N -0.368 120.085 120.500 -0.078 0.000 2.096 293 R HA -0.128 4.213 4.340 0.001 0.000 0.235 293 R C 1.942 178.259 176.300 0.029 0.000 1.127 293 R CA 1.912 57.997 56.100 -0.024 0.000 0.968 293 R CB -0.372 29.917 30.300 -0.018 0.000 0.861 293 R HN 0.468 nan 8.270 nan 0.000 0.440 294 T N -2.355 112.223 114.554 0.040 0.000 3.044 294 T HA 0.188 4.538 4.350 0.001 0.000 0.260 294 T C 0.346 175.066 174.700 0.033 0.000 1.019 294 T CA -0.483 61.647 62.100 0.049 0.000 0.921 294 T CB 0.201 69.109 68.868 0.067 0.000 1.053 294 T HN -0.076 nan 8.240 nan 0.000 0.533 295 L N 3.998 125.234 121.223 0.022 0.000 2.410 295 L HA 0.421 4.762 4.340 0.001 0.000 0.273 295 L C -2.475 174.415 176.870 0.032 0.000 1.144 295 L CA -1.912 52.941 54.840 0.021 0.000 0.863 295 L CB 0.227 42.291 42.059 0.008 0.000 1.140 295 L HN -0.049 nan 8.230 nan 0.000 0.463 296 P HA 0.135 nan 4.420 nan 0.000 0.271 296 P C -0.620 176.710 177.300 0.051 0.000 1.218 296 P CA -0.400 62.725 63.100 0.041 0.000 0.780 296 P CB 0.411 32.135 31.700 0.040 0.000 0.901 297 L N 1.275 122.529 121.223 0.053 0.000 2.543 297 L HA 0.074 4.415 4.340 0.001 0.000 0.285 297 L C 0.922 177.843 176.870 0.084 0.000 1.236 297 L CA 0.816 55.697 54.840 0.069 0.000 0.871 297 L CB -0.216 41.879 42.059 0.060 0.000 1.121 297 L HN 0.534 nan 8.230 nan 0.000 0.501 298 S N 1.438 117.216 115.700 0.129 0.000 2.599 298 S HA 0.430 4.901 4.470 0.001 0.000 0.294 298 S C -0.763 173.902 174.600 0.108 0.000 1.094 298 S CA -1.074 57.201 58.200 0.125 0.000 0.931 298 S CB 1.930 65.222 63.200 0.153 0.000 1.093 298 S HN 0.473 nan 8.310 nan 0.000 0.488 299 Q N 2.624 122.444 119.800 0.034 0.000 2.281 299 Q HA 0.373 4.714 4.340 0.001 0.000 0.267 299 Q C -2.284 173.637 176.000 -0.133 0.000 1.053 299 Q CA -1.491 54.286 55.803 -0.043 0.000 0.905 299 Q CB 0.320 29.041 28.738 -0.029 0.000 1.195 299 Q HN 0.543 nan 8.270 nan 0.000 0.398 300 P HA 0.071 nan 4.420 nan 0.000 0.271 300 P C -0.830 176.314 177.300 -0.261 0.000 1.218 300 P CA -0.277 62.512 63.100 -0.518 0.000 0.780 300 P CB 0.898 31.996 31.700 -1.004 0.000 0.901 301 S N 2.408 117.985 115.700 -0.205 0.000 2.579 301 S HA 0.153 4.623 4.470 0.001 0.000 0.275 301 S C -1.609 172.891 174.600 -0.167 0.000 1.345 301 S CA -0.770 57.339 58.200 -0.152 0.000 1.031 301 S CB -0.040 63.082 63.200 -0.131 0.000 0.892 301 S HN 0.247 nan 8.310 nan 0.000 0.529 302 P HA -0.165 nan 4.420 nan 0.000 0.216 302 P C 1.401 178.635 177.300 -0.110 0.000 1.153 302 P CA 1.554 64.593 63.100 -0.101 0.000 0.858 302 P CB 0.019 31.677 31.700 -0.070 0.000 0.789 303 E N -0.902 119.226 120.200 -0.119 0.000 2.204 303 E HA -0.179 4.171 4.350 0.001 0.000 0.195 303 E C 0.937 177.423 176.600 -0.189 0.000 0.990 303 E CA 0.987 57.313 56.400 -0.122 0.000 0.821 303 E CB -0.253 29.381 29.700 -0.110 0.000 0.750 303 E HN 0.138 nan 8.360 nan 0.000 0.477 304 N N 0.264 118.788 118.700 -0.292 0.000 2.230 304 N HA 0.043 4.783 4.740 0.001 0.000 0.202 304 N C -0.374 175.034 175.510 -0.170 0.000 1.119 304 N CA 0.049 52.793 53.050 -0.510 0.000 0.851 304 N CB 0.381 38.347 38.487 -0.870 0.000 0.990 304 N HN 0.021 nan 8.380 nan 0.000 0.497 305 R N 1.148 121.578 120.500 -0.117 0.000 2.254 305 R HA 0.076 4.416 4.340 0.001 0.000 0.318 305 R C -0.123 176.211 176.300 0.058 0.000 1.031 305 R CA -0.459 55.625 56.100 -0.027 0.000 0.905 305 R CB 0.450 30.698 30.300 -0.087 0.000 1.050 305 R HN 0.176 nan 8.270 nan 0.000 0.456 306 H N 5.801 124.905 119.070 0.056 0.000 3.001 306 H HA 0.010 4.566 4.556 0.001 0.000 0.334 306 H C -1.761 173.581 175.328 0.023 0.000 1.034 306 H CA -1.096 54.968 56.048 0.026 0.000 1.420 306 H CB 1.492 31.270 29.762 0.026 0.000 1.405 306 H HN 0.481 nan 8.280 nan 0.000 0.593 307 P HA -0.174 nan 4.420 nan 0.000 0.216 307 P C 1.168 178.620 177.300 0.253 0.000 1.150 307 P CA 1.129 64.214 63.100 -0.026 0.000 0.843 307 P CB -0.022 31.609 31.700 -0.115 0.000 0.787 308 F N -1.478 118.537 119.950 0.109 0.000 2.641 308 F HA -0.006 4.521 4.527 0.001 0.000 0.298 308 F C 1.898 177.676 175.800 -0.038 0.000 1.146 308 F CA 0.493 58.422 58.000 -0.118 0.000 1.464 308 F CB -1.137 37.390 39.000 -0.789 0.000 1.101 308 F HN -0.045 nan 8.300 nan 0.000 0.585 309 L N -1.584 119.792 121.223 0.254 0.000 2.554 309 L HA 0.241 4.581 4.340 0.001 0.000 0.225 309 L C 1.692 178.627 176.870 0.109 0.000 1.104 309 L CA 0.009 54.961 54.840 0.186 0.000 0.866 309 L CB -0.701 41.465 42.059 0.178 0.000 1.047 309 L HN 0.025 nan 8.230 nan 0.000 0.468 310 G N 0.000 108.855 108.800 0.092 0.000 5.446 310 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 310 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 310 G CA 0.000 45.126 45.100 0.043 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925