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 1fqe_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVAHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.304 176.300 0.007 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 4 K N 0.158 120.561 120.400 0.005 0.000 2.684 4 K HA 0.239 4.559 4.320 -0.000 0.000 0.189 4 K C -0.897 175.706 176.600 0.006 0.000 1.154 4 K CA -0.011 56.281 56.287 0.009 0.000 1.109 4 K CB 1.237 33.740 32.500 0.005 0.000 0.826 4 K HN 0.198 nan 8.250 nan 0.000 0.501 5 T N 1.277 115.834 114.554 0.004 0.000 2.767 5 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 5 T C 0.004 174.720 174.700 0.026 0.000 0.963 5 T CA -0.239 61.863 62.100 0.003 0.000 1.019 5 T CB 1.984 70.848 68.868 -0.007 0.000 0.923 5 T HN -0.221 nan 8.240 nan 0.000 0.468 6 V N 5.530 125.474 119.914 0.050 0.000 2.364 6 V HA 0.305 4.424 4.120 -0.000 0.000 0.272 6 V C 0.618 176.783 176.094 0.117 0.000 1.036 6 V CA -0.728 61.630 62.300 0.097 0.000 0.880 6 V CB 0.668 32.603 31.823 0.186 0.000 0.991 6 V HN 0.723 nan 8.190 nan 0.000 0.460 7 R N 4.885 125.428 120.500 0.070 0.000 2.248 7 R HA 0.153 4.493 4.340 -0.000 0.000 0.337 7 R C -0.433 175.919 176.300 0.087 0.000 1.085 7 R CA -0.179 55.963 56.100 0.070 0.000 0.934 7 R CB 0.644 30.956 30.300 0.019 0.000 1.034 7 R HN 0.692 nan 8.270 nan 0.000 0.465 8 W N 4.350 125.667 121.300 0.027 0.000 2.365 8 W HA 0.195 4.855 4.660 -0.000 0.000 0.316 8 W C -0.473 176.070 176.519 0.039 0.000 1.164 8 W CA -1.011 56.370 57.345 0.058 0.000 1.204 8 W CB 1.467 30.996 29.460 0.115 0.000 1.213 8 W HN 0.430 nan 8.180 nan 0.000 0.539 9 c N 6.250 124.803 118.600 -0.079 0.000 2.281 9 c HA 0.674 5.243 4.570 -0.000 0.000 0.336 9 c C 0.400 174.606 174.090 0.193 0.000 1.217 9 c CA -0.284 56.064 56.329 0.032 0.000 1.730 9 c CB -1.328 41.139 42.510 -0.071 0.000 2.338 9 c HN 0.543 nan 8.230 nan 0.000 0.521 10 A N 5.529 128.469 122.820 0.199 0.000 2.290 10 A HA 0.632 4.952 4.320 -0.000 0.000 0.310 10 A C -0.389 177.255 177.584 0.099 0.000 1.202 10 A CA -0.309 51.836 52.037 0.181 0.000 0.837 10 A CB 0.700 19.791 19.000 0.151 0.000 1.139 10 A HN 0.782 nan 8.150 nan 0.000 0.509 11 V N 3.202 123.174 119.914 0.096 0.000 2.320 11 V HA 0.498 4.618 4.120 -0.000 0.000 0.265 11 V C 0.681 176.783 176.094 0.014 0.000 1.048 11 V CA 0.871 63.198 62.300 0.046 0.000 0.865 11 V CB -0.564 31.295 31.823 0.060 0.000 1.043 11 V HN 1.380 nan 8.190 nan 0.000 0.474 12 S N 3.464 119.155 115.700 -0.015 0.000 3.960 12 S HA -0.157 4.313 4.470 -0.000 0.000 0.671 12 S C 1.246 175.816 174.600 -0.050 0.000 1.405 12 S CA 0.490 58.663 58.200 -0.044 0.000 1.519 12 S CB -0.219 62.943 63.200 -0.064 0.000 0.362 12 S HN 0.931 nan 8.310 nan 0.000 1.244 13 E N 0.638 120.763 120.200 -0.125 0.000 2.086 13 E HA -0.137 4.213 4.350 -0.000 0.000 0.200 13 E C 1.622 178.117 176.600 -0.174 0.000 1.012 13 E CA 2.621 58.909 56.400 -0.187 0.000 0.812 13 E CB -0.509 29.020 29.700 -0.285 0.000 0.743 13 E HN 0.744 nan 8.360 nan 0.000 0.453 14 H N -0.028 119.043 119.070 0.002 0.000 2.293 14 H HA -0.025 4.530 4.556 -0.000 0.000 0.300 14 H C 2.097 177.441 175.328 0.026 0.000 1.082 14 H CA 1.506 57.569 56.048 0.025 0.000 1.308 14 H CB 0.032 29.837 29.762 0.072 0.000 1.375 14 H HN 0.227 nan 8.280 nan 0.000 0.495 15 E N 0.424 120.719 120.200 0.158 0.000 2.106 15 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 15 E C 2.474 179.118 176.600 0.073 0.000 0.984 15 E CA 0.622 57.092 56.400 0.116 0.000 0.806 15 E CB -0.091 29.680 29.700 0.119 0.000 0.750 15 E HN 0.503 nan 8.360 nan 0.000 0.458 16 A N 1.037 123.879 122.820 0.037 0.000 1.933 16 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 16 A C 2.373 179.946 177.584 -0.018 0.000 1.175 16 A CA 1.836 53.882 52.037 0.014 0.000 0.628 16 A CB -0.782 18.208 19.000 -0.016 0.000 0.814 16 A HN 0.161 nan 8.150 nan 0.000 0.444 17 T N -0.535 113.977 114.554 -0.070 0.000 2.737 17 T HA -0.126 4.223 4.350 -0.000 0.000 0.265 17 T C 1.996 176.637 174.700 -0.097 0.000 1.038 17 T CA 1.663 63.660 62.100 -0.171 0.000 1.144 17 T CB -0.152 68.469 68.868 -0.411 0.000 0.866 17 T HN 0.607 nan 8.240 nan 0.000 0.434 18 K N 0.153 120.562 120.400 0.015 0.000 2.097 18 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 18 K C 2.633 179.330 176.600 0.162 0.000 1.050 18 K CA 1.028 57.423 56.287 0.180 0.000 0.938 18 K CB -0.466 32.157 32.500 0.206 0.000 0.718 18 K HN 0.347 nan 8.250 nan 0.000 0.442 19 c N 1.119 119.781 118.600 0.103 0.000 2.429 19 c HA -0.081 4.489 4.570 -0.000 0.000 0.277 19 c C 2.787 176.911 174.090 0.055 0.000 1.262 19 c CA 1.394 57.798 56.329 0.125 0.000 1.733 19 c CB -0.590 41.991 42.510 0.118 0.000 2.010 19 c HN 0.609 nan 8.230 nan 0.000 0.483 20 Q N 0.988 120.788 119.800 0.001 0.000 2.119 20 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 20 Q C 2.263 178.207 176.000 -0.095 0.000 0.972 20 Q CA 2.415 58.186 55.803 -0.052 0.000 0.847 20 Q CB -0.372 28.334 28.738 -0.053 0.000 0.903 20 Q HN 0.691 nan 8.270 nan 0.000 0.433 21 S N -0.010 115.647 115.700 -0.072 0.000 2.383 21 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 21 S C 1.357 175.646 174.600 -0.518 0.000 1.026 21 S CA 0.822 58.942 58.200 -0.133 0.000 0.981 21 S CB -0.485 62.752 63.200 0.061 0.000 0.818 21 S HN 0.508 nan 8.310 nan 0.000 0.472 22 F N 3.177 122.674 119.950 -0.754 0.000 2.095 22 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 22 F C 2.325 177.815 175.800 -0.516 0.000 1.104 22 F CA 1.400 58.876 58.000 -0.875 0.000 1.232 22 F CB -0.820 37.987 39.000 -0.321 0.000 0.987 22 F HN 0.067 nan 8.300 nan 0.000 0.475 23 R N 0.268 120.555 120.500 -0.354 0.000 2.080 23 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 23 R C 1.974 178.099 176.300 -0.291 0.000 1.137 23 R CA 2.173 58.057 56.100 -0.360 0.000 0.943 23 R CB -0.567 29.599 30.300 -0.222 0.000 0.846 23 R HN 0.203 nan 8.270 nan 0.000 0.431 24 D N -0.299 119.941 120.400 -0.266 0.000 2.097 24 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 24 D C 1.973 178.078 176.300 -0.326 0.000 0.989 24 D CA 1.244 55.080 54.000 -0.274 0.000 0.827 24 D CB -0.513 40.117 40.800 -0.284 0.000 0.966 24 D HN 0.452 nan 8.370 nan 0.000 0.456 25 H N -0.411 118.422 119.070 -0.395 0.000 2.389 25 H HA -0.002 4.553 4.556 -0.000 0.000 0.299 25 H C 2.155 177.404 175.328 -0.133 0.000 1.081 25 H CA 0.738 56.563 56.048 -0.372 0.000 1.345 25 H CB 0.088 29.328 29.762 -0.870 0.000 1.393 25 H HN 0.102 nan 8.280 nan 0.000 0.520 26 M N 0.782 120.334 119.600 -0.079 0.000 2.159 26 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 26 M C 2.271 178.545 176.300 -0.044 0.000 1.063 26 M CA 1.129 56.457 55.300 0.047 0.000 1.110 26 M CB -0.690 31.828 32.600 -0.137 0.000 1.374 26 M HN 0.139 nan 8.290 nan 0.000 0.411 27 K N 0.227 120.563 120.400 -0.107 0.000 2.097 27 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 27 K C 1.965 178.520 176.600 -0.075 0.000 1.049 27 K CA 1.723 57.950 56.287 -0.099 0.000 0.933 27 K CB 0.042 32.469 32.500 -0.121 0.000 0.717 27 K HN 0.385 nan 8.250 nan 0.000 0.442 28 S N -0.367 115.291 115.700 -0.069 0.000 2.515 28 S HA -0.065 4.404 4.470 -0.000 0.000 0.231 28 S C 1.644 176.230 174.600 -0.025 0.000 0.987 28 S CA 0.908 59.081 58.200 -0.046 0.000 0.936 28 S CB 0.105 63.273 63.200 -0.053 0.000 0.766 28 S HN 0.230 nan 8.310 nan 0.000 0.528 29 V N -2.719 117.162 119.914 -0.055 0.000 3.562 29 V HA 0.565 4.685 4.120 -0.000 0.000 0.270 29 V C 0.368 176.360 176.094 -0.169 0.000 1.418 29 V CA -0.590 61.615 62.300 -0.159 0.000 1.033 29 V CB -0.417 31.142 31.823 -0.442 0.000 0.820 29 V HN 0.342 nan 8.190 nan 0.000 0.441 30 I N 4.159 124.658 120.570 -0.118 0.000 2.365 30 I HA 0.601 4.771 4.170 -0.000 0.000 0.291 30 I C -2.002 174.098 176.117 -0.028 0.000 1.004 30 I CA -2.717 58.550 61.300 -0.056 0.000 1.311 30 I CB 1.280 39.254 38.000 -0.044 0.000 1.401 30 I HN 0.130 nan 8.210 nan 0.000 0.491 31 P HA 0.083 nan 4.420 nan 0.000 0.272 31 P C 0.238 177.532 177.300 -0.010 0.000 1.223 31 P CA -0.214 62.883 63.100 -0.005 0.000 0.784 31 P CB 0.488 32.192 31.700 0.007 0.000 0.923 32 S N -0.368 115.325 115.700 -0.013 0.000 2.711 32 S HA -0.105 4.364 4.470 -0.000 0.000 0.237 32 S C 0.559 175.154 174.600 -0.009 0.000 0.971 32 S CA 0.756 58.947 58.200 -0.015 0.000 0.964 32 S CB -0.886 62.305 63.200 -0.015 0.000 0.775 32 S HN 0.360 nan 8.310 nan 0.000 0.540 33 D N 1.219 121.618 120.400 -0.003 0.000 2.338 33 D HA 0.230 4.870 4.640 -0.000 0.000 0.208 33 D C 1.279 177.581 176.300 0.005 0.000 0.997 33 D CA 0.679 54.680 54.000 0.003 0.000 0.880 33 D CB -0.754 40.050 40.800 0.007 0.000 0.980 33 D HN 0.501 nan 8.370 nan 0.000 0.509 34 G N 1.396 110.198 108.800 0.003 0.000 2.543 34 G HA2 0.403 4.362 3.960 -0.000 0.000 0.290 34 G HA3 0.403 4.362 3.960 -0.000 0.000 0.290 34 G C -2.397 172.501 174.900 -0.003 0.000 1.310 34 G CA -1.017 44.086 45.100 0.005 0.000 1.025 34 G HN -0.080 nan 8.290 nan 0.000 0.502 35 P HA 0.219 nan 4.420 nan 0.000 0.271 35 P C -0.588 176.687 177.300 -0.041 0.000 1.216 35 P CA 0.024 63.119 63.100 -0.009 0.000 0.776 35 P CB 1.415 33.118 31.700 0.005 0.000 0.881 36 S N 0.948 116.617 115.700 -0.051 0.000 2.648 36 S HA 0.601 5.071 4.470 -0.000 0.000 0.305 36 S C -0.362 174.169 174.600 -0.115 0.000 1.094 36 S CA -0.665 57.478 58.200 -0.096 0.000 0.983 36 S CB 1.482 64.639 63.200 -0.072 0.000 1.101 36 S HN 0.262 nan 8.310 nan 0.000 0.514 37 V N 1.101 120.898 119.914 -0.195 0.000 2.588 37 V HA 0.863 4.983 4.120 -0.000 0.000 0.304 37 V C -0.198 175.828 176.094 -0.114 0.000 1.042 37 V CA -0.759 61.429 62.300 -0.187 0.000 0.877 37 V CB 1.295 32.817 31.823 -0.501 0.000 0.996 37 V HN 0.990 nan 8.190 nan 0.000 0.425 38 A N 2.743 125.554 122.820 -0.015 0.000 2.355 38 A HA 0.792 5.112 4.320 -0.000 0.000 0.324 38 A C -0.620 177.000 177.584 0.059 0.000 1.117 38 A CA -0.427 51.610 52.037 0.000 0.000 0.785 38 A CB 1.421 20.424 19.000 0.005 0.000 1.254 38 A HN 0.870 nan 8.150 nan 0.000 0.453 39 c N 1.474 120.101 118.600 0.045 0.000 2.303 39 c HA 0.638 5.208 4.570 -0.000 0.000 0.326 39 c C -0.007 174.119 174.090 0.061 0.000 1.285 39 c CA -0.572 55.808 56.329 0.085 0.000 1.675 39 c CB 0.352 42.901 42.510 0.064 0.000 2.289 39 c HN 0.561 nan 8.230 nan 0.000 0.512 40 V N 4.008 123.969 119.914 0.079 0.000 2.350 40 V HA 0.361 4.481 4.120 -0.000 0.000 0.285 40 V C 0.092 176.212 176.094 0.044 0.000 1.014 40 V CA -0.492 61.833 62.300 0.041 0.000 0.831 40 V CB 1.191 33.028 31.823 0.023 0.000 1.000 40 V HN 0.818 nan 8.190 nan 0.000 0.433 41 K N 5.017 125.430 120.400 0.022 0.000 2.201 41 K HA 0.504 4.823 4.320 -0.000 0.000 0.278 41 K C -0.580 176.018 176.600 -0.003 0.000 1.027 41 K CA -0.601 55.695 56.287 0.015 0.000 0.909 41 K CB 0.668 33.167 32.500 -0.001 0.000 1.062 41 K HN 0.458 nan 8.250 nan 0.000 0.465 42 K N 1.860 122.257 120.400 -0.004 0.000 2.395 42 K HA 0.354 4.674 4.320 -0.000 0.000 0.247 42 K C 0.125 176.705 176.600 -0.035 0.000 0.973 42 K CA -0.597 55.676 56.287 -0.023 0.000 0.828 42 K CB 1.841 34.327 32.500 -0.024 0.000 1.272 42 K HN 0.630 nan 8.250 nan 0.000 0.439 43 A N 0.340 123.129 122.820 -0.052 0.000 2.067 43 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 43 A C 0.869 178.403 177.584 -0.083 0.000 1.156 43 A CA 1.316 53.313 52.037 -0.066 0.000 0.683 43 A CB 0.122 19.083 19.000 -0.064 0.000 0.808 43 A HN 0.539 nan 8.150 nan 0.000 0.455 44 S N -3.029 112.623 115.700 -0.081 0.000 2.596 44 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 44 S C 0.571 175.129 174.600 -0.070 0.000 1.155 44 S CA -0.006 58.142 58.200 -0.087 0.000 0.827 44 S CB 0.383 63.489 63.200 -0.156 0.000 1.130 44 S HN 0.714 nan 8.310 nan 0.000 0.467 45 Y N 1.926 122.229 120.300 0.006 0.000 2.352 45 Y HA 0.202 4.752 4.550 -0.000 0.000 0.292 45 Y C 1.572 177.480 175.900 0.013 0.000 1.136 45 Y CA 1.111 59.227 58.100 0.027 0.000 1.227 45 Y CB -0.567 37.933 38.460 0.068 0.000 0.991 45 Y HN 0.508 nan 8.280 nan 0.000 0.545 46 L N 0.586 121.196 121.223 -1.022 0.000 2.083 46 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 46 L C 1.861 178.559 176.870 -0.287 0.000 1.083 46 L CA 1.597 56.013 54.840 -0.707 0.000 0.752 46 L CB -0.491 41.193 42.059 -0.626 0.000 0.899 46 L HN 0.272 nan 8.230 nan 0.000 0.433 47 D N -0.945 119.327 120.400 -0.213 0.000 2.183 47 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 47 D C 2.245 178.497 176.300 -0.080 0.000 0.969 47 D CA 0.998 54.927 54.000 -0.119 0.000 0.842 47 D CB -0.242 40.503 40.800 -0.092 0.000 0.957 47 D HN 0.372 nan 8.370 nan 0.000 0.484 48 c N 0.636 119.198 118.600 -0.063 0.000 2.446 48 c HA -0.033 4.537 4.570 -0.000 0.000 0.277 48 c C 2.865 176.935 174.090 -0.033 0.000 1.275 48 c CA -0.012 56.298 56.329 -0.031 0.000 1.727 48 c CB -0.852 41.664 42.510 0.011 0.000 2.010 48 c HN 0.322 nan 8.230 nan 0.000 0.486 49 I N 0.561 121.119 120.570 -0.019 0.000 2.179 49 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 49 I C 2.841 178.939 176.117 -0.033 0.000 1.088 49 I CA 1.632 62.928 61.300 -0.007 0.000 1.357 49 I CB -0.599 37.415 38.000 0.024 0.000 1.051 49 I HN 0.347 nan 8.210 nan 0.000 0.409 50 R N 1.325 121.794 120.500 -0.052 0.000 2.073 50 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 50 R C 2.400 178.674 176.300 -0.044 0.000 1.134 50 R CA 1.710 57.780 56.100 -0.050 0.000 0.952 50 R CB -0.312 29.952 30.300 -0.059 0.000 0.850 50 R HN 0.340 nan 8.270 nan 0.000 0.433 51 A N 1.120 123.913 122.820 -0.046 0.000 1.908 51 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 51 A C 2.184 179.742 177.584 -0.042 0.000 1.181 51 A CA 1.614 53.626 52.037 -0.041 0.000 0.627 51 A CB -0.541 18.434 19.000 -0.041 0.000 0.818 51 A HN 0.404 nan 8.150 nan 0.000 0.445 52 I N -0.392 120.149 120.570 -0.048 0.000 2.179 52 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 52 I C 2.959 179.053 176.117 -0.039 0.000 1.088 52 I CA 1.080 62.349 61.300 -0.052 0.000 1.357 52 I CB -0.367 37.594 38.000 -0.064 0.000 1.051 52 I HN 0.352 nan 8.210 nan 0.000 0.409 53 A N 0.626 123.425 122.820 -0.035 0.000 1.972 53 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 53 A C 2.304 179.871 177.584 -0.029 0.000 1.169 53 A CA 1.701 53.720 52.037 -0.031 0.000 0.635 53 A CB -0.628 18.352 19.000 -0.032 0.000 0.810 53 A HN 0.441 nan 8.150 nan 0.000 0.446 54 A N -1.259 121.543 122.820 -0.030 0.000 2.278 54 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 54 A C 0.913 178.482 177.584 -0.024 0.000 1.213 54 A CA 0.747 52.768 52.037 -0.027 0.000 0.840 54 A CB -0.579 18.404 19.000 -0.029 0.000 0.866 54 A HN 0.734 nan 8.150 nan 0.000 0.489 55 N N -0.574 118.111 118.700 -0.025 0.000 2.776 55 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 55 N C 0.230 175.727 175.510 -0.022 0.000 1.111 55 N CA 1.456 54.493 53.050 -0.022 0.000 0.711 55 N CB -1.624 36.853 38.487 -0.017 0.000 1.065 55 N HN 0.712 nan 8.380 nan 0.000 0.556 56 E N -1.448 118.736 120.200 -0.026 0.000 2.489 56 E HA 0.450 4.800 4.350 -0.000 0.000 0.204 56 E C 0.236 176.820 176.600 -0.025 0.000 1.006 56 E CA 0.583 56.969 56.400 -0.024 0.000 0.936 56 E CB 0.617 30.303 29.700 -0.025 0.000 1.002 56 E HN 0.476 nan 8.360 nan 0.000 0.488 57 A N 0.214 123.012 122.820 -0.035 0.000 2.610 57 A HA 0.391 4.711 4.320 -0.000 0.000 0.291 57 A C -0.939 176.605 177.584 -0.066 0.000 1.086 57 A CA -0.680 51.328 52.037 -0.047 0.000 0.677 57 A CB 1.236 20.199 19.000 -0.061 0.000 1.278 57 A HN -0.066 nan 8.150 nan 0.000 0.414 58 D N -0.481 119.863 120.400 -0.094 0.000 2.531 58 D HA 0.432 5.072 4.640 -0.000 0.000 0.263 58 D C 0.560 176.741 176.300 -0.198 0.000 1.057 58 D CA 1.411 55.348 54.000 -0.105 0.000 0.909 58 D CB 1.032 41.800 40.800 -0.054 0.000 1.236 58 D HN 0.857 nan 8.370 nan 0.000 0.494 59 A N 0.442 123.032 122.820 -0.384 0.000 2.539 59 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 59 A C -1.510 175.474 177.584 -0.999 0.000 1.073 59 A CA -0.633 50.996 52.037 -0.680 0.000 0.700 59 A CB 2.533 20.972 19.000 -0.935 0.000 1.296 59 A HN -0.055 nan 8.150 nan 0.000 0.405 60 V N 0.698 120.175 119.914 -0.728 0.000 2.950 60 V HA 0.573 4.692 4.120 -0.000 0.000 0.295 60 V C -0.775 175.270 176.094 -0.081 0.000 1.297 60 V CA -0.233 61.808 62.300 -0.432 0.000 0.962 60 V CB 2.398 34.117 31.823 -0.173 0.000 1.081 60 V HN 1.126 nan 8.190 nan 0.000 0.432 61 T N 7.591 122.241 114.554 0.160 0.000 2.817 61 T HA 0.700 5.050 4.350 -0.000 0.000 0.293 61 T C -0.396 174.425 174.700 0.202 0.000 0.964 61 T CA -0.110 62.161 62.100 0.284 0.000 1.085 61 T CB 0.717 69.844 68.868 0.432 0.000 0.921 61 T HN 0.521 nan 8.240 nan 0.000 0.502 62 L N 2.007 123.325 121.223 0.158 0.000 2.371 62 L HA 0.476 4.816 4.340 -0.000 0.000 0.262 62 L C 0.043 176.818 176.870 -0.159 0.000 1.006 62 L CA -1.289 53.563 54.840 0.020 0.000 0.818 62 L CB 2.210 44.291 42.059 0.036 0.000 1.354 62 L HN 0.606 nan 8.230 nan 0.000 0.415 63 D N 0.811 120.924 120.400 -0.478 0.000 2.400 63 D HA 0.191 4.831 4.640 -0.000 0.000 0.238 63 D C 1.051 177.274 176.300 -0.129 0.000 1.157 63 D CA 0.533 54.065 54.000 -0.780 0.000 0.889 63 D CB 1.618 42.129 40.800 -0.482 0.000 1.199 63 D HN 0.618 nan 8.370 nan 0.000 0.436 64 A N 2.937 125.794 122.820 0.061 0.000 1.948 64 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 64 A C 2.117 179.889 177.584 0.314 0.000 1.177 64 A CA 1.981 54.124 52.037 0.176 0.000 0.636 64 A CB -1.350 17.640 19.000 -0.018 0.000 0.815 64 A HN 0.733 nan 8.150 nan 0.000 0.449 65 G N -0.399 108.587 108.800 0.310 0.000 2.422 65 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 65 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 65 G C 1.472 176.515 174.900 0.238 0.000 1.146 65 G CA 1.019 46.319 45.100 0.333 0.000 0.769 65 G HN 0.469 nan 8.290 nan 0.000 0.547 66 L N 0.250 121.536 121.223 0.105 0.000 2.240 66 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 66 L C 2.825 179.787 176.870 0.154 0.000 1.106 66 L CA -0.029 54.842 54.840 0.050 0.000 0.793 66 L CB -0.259 41.669 42.059 -0.218 0.000 0.927 66 L HN 0.055 nan 8.230 nan 0.000 0.446 67 V N -0.559 119.466 119.914 0.185 0.000 2.343 67 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 67 V C 2.272 178.525 176.094 0.266 0.000 1.051 67 V CA 1.856 64.282 62.300 0.210 0.000 1.036 67 V CB -0.581 31.389 31.823 0.244 0.000 0.654 67 V HN 0.407 nan 8.190 nan 0.000 0.451 68 Y N 1.512 121.930 120.300 0.197 0.000 2.145 68 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 68 Y C 2.344 178.409 175.900 0.276 0.000 1.145 68 Y CA 2.156 60.379 58.100 0.204 0.000 1.148 68 Y CB -0.329 38.220 38.460 0.148 0.000 0.981 68 Y HN 0.321 nan 8.280 nan 0.000 0.507 69 D N 0.120 120.699 120.400 0.298 0.000 2.149 69 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 69 D C 2.236 178.599 176.300 0.105 0.000 0.990 69 D CA 1.505 55.617 54.000 0.186 0.000 0.839 69 D CB -0.609 40.332 40.800 0.236 0.000 0.948 69 D HN 0.487 nan 8.370 nan 0.000 0.460 70 A N 0.082 122.988 122.820 0.143 0.000 2.015 70 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 70 A C 2.066 179.691 177.584 0.068 0.000 1.163 70 A CA 1.216 53.316 52.037 0.105 0.000 0.646 70 A CB -0.925 18.149 19.000 0.122 0.000 0.806 70 A HN 0.473 nan 8.150 nan 0.000 0.448 71 Y N 0.286 120.545 120.300 -0.068 0.000 2.395 71 Y HA 0.294 4.844 4.550 -0.000 0.000 0.293 71 Y C 0.524 176.345 175.900 -0.132 0.000 1.123 71 Y CA -0.306 57.736 58.100 -0.097 0.000 1.227 71 Y CB -0.403 37.992 38.460 -0.108 0.000 1.012 71 Y HN 0.145 nan 8.280 nan 0.000 0.552 72 L N 1.759 122.678 121.223 -0.506 0.000 2.473 72 L HA 0.258 4.597 4.340 -0.000 0.000 0.268 72 L C 0.950 177.620 176.870 -0.334 0.000 1.215 72 L CA -0.193 54.318 54.840 -0.549 0.000 0.823 72 L CB 0.006 41.897 42.059 -0.280 0.000 1.099 72 L HN 0.268 nan 8.230 nan 0.000 0.483 73 A N 3.174 125.824 122.820 -0.283 0.000 2.425 73 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 73 A C -1.323 176.193 177.584 -0.113 0.000 1.077 73 A CA -0.782 51.151 52.037 -0.173 0.000 0.781 73 A CB -0.294 18.622 19.000 -0.139 0.000 1.020 73 A HN 0.722 nan 8.150 nan 0.000 0.494 74 P HA 0.064 nan 4.420 nan 0.000 0.261 74 P C 0.099 177.355 177.300 -0.073 0.000 1.352 74 P CA 0.078 63.133 63.100 -0.075 0.000 0.891 74 P CB 0.313 31.980 31.700 -0.054 0.000 1.383 75 N N 1.607 120.260 118.700 -0.079 0.000 2.220 75 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 75 N C 0.346 175.817 175.510 -0.064 0.000 1.023 75 N CA 0.612 53.626 53.050 -0.060 0.000 0.856 75 N CB -0.871 37.592 38.487 -0.041 0.000 0.997 75 N HN 0.142 nan 8.380 nan 0.000 0.429 76 N N 0.540 119.176 118.700 -0.106 0.000 2.727 76 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 76 N C -0.870 174.633 175.510 -0.011 0.000 1.048 76 N CA 0.097 53.087 53.050 -0.100 0.000 0.714 76 N CB -1.536 36.894 38.487 -0.095 0.000 0.959 76 N HN 0.298 nan 8.380 nan 0.000 0.544 77 L N -0.143 121.090 121.223 0.016 0.000 2.452 77 L HA 0.270 4.610 4.340 -0.000 0.000 0.267 77 L C 0.927 177.840 176.870 0.073 0.000 1.188 77 L CA 0.116 54.976 54.840 0.034 0.000 0.821 77 L CB 0.566 42.642 42.059 0.028 0.000 1.102 77 L HN 0.131 nan 8.230 nan 0.000 0.470 78 K N 2.461 122.887 120.400 0.043 0.000 2.259 78 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 78 K C -2.517 174.076 176.600 -0.012 0.000 0.942 78 K CA -1.775 54.534 56.287 0.037 0.000 0.816 78 K CB 1.922 34.437 32.500 0.026 0.000 1.155 78 K HN 0.307 nan 8.250 nan 0.000 0.428 79 P HA 0.009 nan 4.420 nan 0.000 0.282 79 P C 0.371 177.567 177.300 -0.175 0.000 1.262 79 P CA -0.237 62.747 63.100 -0.193 0.000 0.773 79 P CB 1.139 32.547 31.700 -0.487 0.000 0.879 80 V N 1.999 121.852 119.914 -0.101 0.000 3.359 80 V HA 0.260 4.380 4.120 -0.000 0.000 0.245 80 V C 0.396 176.492 176.094 0.003 0.000 1.247 80 V CA 0.438 62.713 62.300 -0.040 0.000 1.145 80 V CB 0.396 32.229 31.823 0.017 0.000 0.906 80 V HN 0.186 nan 8.190 nan 0.000 0.464 81 V N 1.321 121.274 119.914 0.064 0.000 2.623 81 V HA 0.894 5.014 4.120 -0.000 0.000 0.304 81 V C -0.075 176.162 176.094 0.240 0.000 1.054 81 V CA -0.161 62.252 62.300 0.188 0.000 0.882 81 V CB 1.259 33.255 31.823 0.289 0.000 1.002 81 V HN 0.623 nan 8.190 nan 0.000 0.424 82 A N 3.574 126.574 122.820 0.300 0.000 2.312 82 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 82 A C -0.176 177.681 177.584 0.455 0.000 1.158 82 A CA -0.599 51.664 52.037 0.377 0.000 0.821 82 A CB 0.781 20.028 19.000 0.411 0.000 1.170 82 A HN 0.838 nan 8.150 nan 0.000 0.490 83 E N -0.013 120.402 120.200 0.357 0.000 2.349 83 E HA 0.503 4.852 4.350 -0.000 0.000 0.265 83 E C -1.025 175.412 176.600 -0.272 0.000 1.064 83 E CA -0.034 56.380 56.400 0.024 0.000 0.886 83 E CB 1.107 30.776 29.700 -0.051 0.000 1.036 83 E HN 0.549 nan 8.360 nan 0.000 0.413 84 F N -0.168 119.385 119.950 -0.661 0.000 2.588 84 F HA 0.607 5.134 4.527 -0.000 0.000 0.314 84 F C -1.425 173.813 175.800 -0.937 0.000 1.069 84 F CA -0.990 56.598 58.000 -0.687 0.000 0.931 84 F CB 0.663 39.501 39.000 -0.271 0.000 1.260 84 F HN 0.311 nan 8.300 nan 0.000 0.465 85 Y N 0.403 120.754 120.300 0.086 0.000 2.833 85 Y HA 0.788 5.337 4.550 -0.000 0.000 0.319 85 Y C 1.169 177.031 175.900 -0.063 0.000 1.254 85 Y CA -0.587 57.474 58.100 -0.065 0.000 1.138 85 Y CB 1.055 39.439 38.460 -0.127 0.000 1.352 85 Y HN 1.029 nan 8.280 nan 0.000 0.546 86 G N 0.568 109.365 108.800 -0.006 0.000 5.347 86 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.299 86 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.299 86 G C -0.045 174.512 174.900 -0.571 0.000 1.492 86 G CA 0.464 45.457 45.100 -0.178 0.000 0.991 86 G HN 1.569 nan 8.290 nan 0.000 0.749 87 S N -1.368 114.068 115.700 -0.440 0.000 2.615 87 S HA 0.671 5.140 4.470 -0.000 0.000 0.268 87 S C 0.145 174.739 174.600 -0.011 0.000 1.146 87 S CA 0.359 58.291 58.200 -0.447 0.000 0.818 87 S CB 1.509 64.558 63.200 -0.251 0.000 1.111 87 S HN 0.614 nan 8.310 nan 0.000 0.465 88 K N 0.753 121.208 120.400 0.091 0.000 2.155 88 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 88 K C 1.559 178.118 176.600 -0.068 0.000 1.052 88 K CA 1.488 57.838 56.287 0.105 0.000 0.948 88 K CB -0.287 32.300 32.500 0.144 0.000 0.728 88 K HN 0.606 nan 8.250 nan 0.000 0.448 89 E N 0.564 120.733 120.200 -0.053 0.000 2.077 89 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 89 E C 0.023 176.569 176.600 -0.090 0.000 0.989 89 E CA 1.265 57.627 56.400 -0.063 0.000 0.800 89 E CB 0.020 29.694 29.700 -0.045 0.000 0.746 89 E HN 0.156 nan 8.360 nan 0.000 0.452 90 D N -0.461 119.878 120.400 -0.102 0.000 2.468 90 D HA 0.212 4.852 4.640 -0.000 0.000 0.272 90 D C -2.777 173.450 176.300 -0.122 0.000 1.221 90 D CA -2.392 51.549 54.000 -0.097 0.000 0.860 90 D CB 0.627 41.395 40.800 -0.053 0.000 1.190 90 D HN -0.202 nan 8.370 nan 0.000 0.509 91 P HA 0.092 nan 4.420 nan 0.000 0.265 91 P C -0.801 176.445 177.300 -0.091 0.000 1.193 91 P CA 0.151 63.073 63.100 -0.296 0.000 0.765 91 P CB 0.540 31.781 31.700 -0.765 0.000 0.823 92 Q N 1.033 120.830 119.800 -0.006 0.000 2.333 92 Q HA 0.296 4.636 4.340 -0.000 0.000 0.265 92 Q C 0.149 176.166 176.000 0.029 0.000 0.989 92 Q CA -0.370 55.377 55.803 -0.095 0.000 0.842 92 Q CB 1.120 29.612 28.738 -0.411 0.000 1.262 92 Q HN 0.430 nan 8.270 nan 0.000 0.451 93 T N -0.324 114.325 114.554 0.157 0.000 3.284 93 T HA 0.419 4.768 4.350 -0.000 0.000 0.249 93 T C -0.206 174.702 174.700 0.348 0.000 0.944 93 T CA -0.311 61.932 62.100 0.238 0.000 0.919 93 T CB -0.761 68.223 68.868 0.193 0.000 1.089 93 T HN 0.447 nan 8.240 nan 0.000 0.576 94 F N -1.110 118.982 119.950 0.237 0.000 2.779 94 F HA 0.763 5.289 4.527 -0.000 0.000 0.316 94 F C -1.795 174.045 175.800 0.067 0.000 1.164 94 F CA -2.242 55.784 58.000 0.042 0.000 0.924 94 F CB 0.911 39.797 39.000 -0.189 0.000 1.348 94 F HN 0.117 nan 8.300 nan 0.000 0.467 95 Y N -1.454 118.766 120.300 -0.133 0.000 2.670 95 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 95 Y C -2.253 173.570 175.900 -0.129 0.000 1.185 95 Y CA -2.426 55.527 58.100 -0.245 0.000 1.053 95 Y CB 0.821 39.053 38.460 -0.379 0.000 1.298 95 Y HN 0.643 nan 8.280 nan 0.000 0.459 96 Y N 1.265 121.759 120.300 0.324 0.000 2.320 96 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 96 Y C 0.309 176.361 175.900 0.253 0.000 1.055 96 Y CA -0.742 57.438 58.100 0.133 0.000 1.143 96 Y CB 1.679 40.136 38.460 -0.005 0.000 1.193 96 Y HN 0.864 nan 8.280 nan 0.000 0.477 97 A N 3.642 126.658 122.820 0.327 0.000 2.320 97 A HA 0.666 4.986 4.320 -0.000 0.000 0.287 97 A C -0.356 177.457 177.584 0.383 0.000 1.181 97 A CA -0.454 51.787 52.037 0.341 0.000 0.831 97 A CB -0.207 18.948 19.000 0.258 0.000 1.102 97 A HN 0.715 nan 8.150 nan 0.000 0.513 98 V N -0.898 119.235 119.914 0.365 0.000 3.074 98 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 98 V C -0.046 176.247 176.094 0.330 0.000 1.117 98 V CA -0.559 61.943 62.300 0.336 0.000 1.014 98 V CB 1.697 33.696 31.823 0.292 0.000 1.057 98 V HN 1.574 nan 8.190 nan 0.000 0.438 99 A N 1.991 124.979 122.820 0.280 0.000 2.328 99 A HA 0.773 5.093 4.320 -0.000 0.000 0.318 99 A C -0.503 177.128 177.584 0.078 0.000 1.347 99 A CA -0.546 51.607 52.037 0.194 0.000 0.842 99 A CB 0.633 19.820 19.000 0.312 0.000 1.148 99 A HN 1.188 nan 8.150 nan 0.000 0.499 100 V N 3.280 123.213 119.914 0.032 0.000 2.546 100 V HA 0.533 4.653 4.120 -0.000 0.000 0.284 100 V C 0.468 176.583 176.094 0.035 0.000 1.050 100 V CA -0.103 62.238 62.300 0.067 0.000 0.981 100 V CB 0.920 32.818 31.823 0.125 0.000 0.990 100 V HN 0.961 nan 8.190 nan 0.000 0.474 101 V N 1.790 121.747 119.914 0.072 0.000 3.160 101 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 101 V C -0.642 175.473 176.094 0.035 0.000 1.181 101 V CA -1.371 60.940 62.300 0.019 0.000 1.047 101 V CB 2.073 33.803 31.823 -0.156 0.000 1.068 101 V HN 0.714 nan 8.190 nan 0.000 0.441 102 K N 1.342 121.690 120.400 -0.088 0.000 2.174 102 K HA 0.376 4.696 4.320 -0.000 0.000 0.275 102 K C -0.179 176.283 176.600 -0.229 0.000 1.015 102 K CA -0.568 55.551 56.287 -0.280 0.000 0.933 102 K CB 1.389 33.703 32.500 -0.310 0.000 1.025 102 K HN 0.752 nan 8.250 nan 0.000 0.463 103 K N 1.934 122.190 120.400 -0.240 0.000 2.469 103 K HA -0.133 4.187 4.320 -0.000 0.000 0.274 103 K C -0.443 176.071 176.600 -0.144 0.000 0.983 103 K CA 0.572 56.761 56.287 -0.163 0.000 0.974 103 K CB 0.329 32.751 32.500 -0.129 0.000 0.913 103 K HN 0.635 nan 8.250 nan 0.000 0.493 104 D N 0.876 121.205 120.400 -0.117 0.000 3.076 104 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 104 D C 0.604 176.860 176.300 -0.073 0.000 1.156 104 D CA 1.509 55.458 54.000 -0.086 0.000 0.921 104 D CB -1.460 39.300 40.800 -0.068 0.000 1.113 104 D HN 0.628 nan 8.370 nan 0.000 0.418 105 S N -0.708 114.927 115.700 -0.109 0.000 2.562 105 S HA 0.284 4.754 4.470 -0.000 0.000 0.221 105 S C 1.636 176.274 174.600 0.063 0.000 0.975 105 S CA 0.791 58.979 58.200 -0.021 0.000 0.918 105 S CB 0.487 63.697 63.200 0.016 0.000 0.772 105 S HN 1.010 nan 8.310 nan 0.000 0.531 106 G N 1.569 110.345 108.800 -0.039 0.000 2.314 106 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.292 106 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.292 106 G C -0.291 174.698 174.900 0.149 0.000 1.059 106 G CA 0.369 45.487 45.100 0.029 0.000 0.982 106 G HN 1.220 nan 8.290 nan 0.000 0.505 107 F N -2.619 117.334 119.950 0.005 0.000 2.654 107 F HA 0.836 5.363 4.527 -0.000 0.000 0.308 107 F C -0.478 175.341 175.800 0.033 0.000 1.108 107 F CA -1.628 56.383 58.000 0.018 0.000 0.957 107 F CB 1.026 40.038 39.000 0.021 0.000 1.309 107 F HN 0.114 nan 8.300 nan 0.000 0.446 108 Q N 1.767 121.713 119.800 0.244 0.000 2.576 108 Q HA 0.375 4.715 4.340 -0.000 0.000 0.249 108 Q C 0.810 176.980 176.000 0.283 0.000 1.041 108 Q CA -1.012 54.887 55.803 0.160 0.000 0.928 108 Q CB 1.592 30.389 28.738 0.100 0.000 1.302 108 Q HN 1.033 nan 8.270 nan 0.000 0.504 109 M N 1.988 121.715 119.600 0.212 0.000 2.108 109 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 109 M C 1.070 177.507 176.300 0.228 0.000 1.066 109 M CA 2.003 57.449 55.300 0.243 0.000 1.107 109 M CB -0.384 32.322 32.600 0.177 0.000 1.356 109 M HN 0.654 nan 8.290 nan 0.000 0.406 110 N N -0.484 118.316 118.700 0.168 0.000 2.515 110 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 110 N C 0.176 175.769 175.510 0.139 0.000 1.182 110 N CA 0.566 53.699 53.050 0.139 0.000 0.879 110 N CB -0.487 38.055 38.487 0.092 0.000 0.984 110 N HN 0.610 nan 8.380 nan 0.000 0.453 111 Q N -0.269 119.635 119.800 0.174 0.000 2.115 111 Q HA 0.340 4.680 4.340 -0.000 0.000 0.249 111 Q C 0.776 176.812 176.000 0.059 0.000 0.830 111 Q CA -0.141 55.733 55.803 0.118 0.000 1.104 111 Q CB 0.549 29.380 28.738 0.154 0.000 1.207 111 Q HN 0.237 nan 8.270 nan 0.000 0.464 112 L N 0.266 121.572 121.223 0.138 0.000 2.478 112 L HA 0.060 4.400 4.340 -0.000 0.000 0.223 112 L C 1.207 177.944 176.870 -0.222 0.000 1.140 112 L CA 0.415 55.330 54.840 0.125 0.000 0.842 112 L CB 0.030 42.386 42.059 0.495 0.000 0.953 112 L HN 0.203 nan 8.230 nan 0.000 0.452 113 R N 0.371 120.547 120.500 -0.541 0.000 2.522 113 R HA 0.166 4.505 4.340 -0.000 0.000 0.284 113 R C 1.010 176.949 176.300 -0.602 0.000 1.032 113 R CA 0.995 56.369 56.100 -1.209 0.000 1.049 113 R CB 0.280 30.074 30.300 -0.844 0.000 0.956 113 R HN 0.262 nan 8.270 nan 0.000 0.422 114 G N 2.917 111.393 108.800 -0.540 0.000 2.195 114 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 114 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 114 G C -0.165 174.640 174.900 -0.159 0.000 0.984 114 G CA 0.092 45.035 45.100 -0.261 0.000 0.633 114 G HN 0.514 nan 8.290 nan 0.000 0.525 115 K N 0.488 120.811 120.400 -0.129 0.000 2.127 115 K HA 0.588 4.907 4.320 -0.000 0.000 0.240 115 K C 0.485 177.125 176.600 0.066 0.000 1.024 115 K CA -0.337 55.879 56.287 -0.118 0.000 0.918 115 K CB 0.618 32.922 32.500 -0.326 0.000 1.108 115 K HN 0.294 nan 8.250 nan 0.000 0.485 116 K N 0.913 121.265 120.400 -0.080 0.000 2.206 116 K HA 0.279 4.598 4.320 -0.000 0.000 0.264 116 K C -0.352 176.069 176.600 -0.299 0.000 0.967 116 K CA -0.467 55.751 56.287 -0.116 0.000 0.844 116 K CB 1.488 33.932 32.500 -0.094 0.000 1.099 116 K HN 0.685 nan 8.250 nan 0.000 0.441 117 S N 0.554 115.967 115.700 -0.479 0.000 2.503 117 S HA 0.500 4.970 4.470 -0.000 0.000 0.301 117 S C -0.417 173.920 174.600 -0.438 0.000 1.087 117 S CA -0.863 56.941 58.200 -0.661 0.000 1.042 117 S CB 0.985 63.447 63.200 -1.230 0.000 1.043 117 S HN 0.588 nan 8.310 nan 0.000 0.489 118 c N 4.013 122.321 118.600 -0.487 0.000 2.301 118 c HA 0.609 5.179 4.570 -0.000 0.000 0.323 118 c C -0.094 173.847 174.090 -0.247 0.000 1.265 118 c CA -0.638 55.524 56.329 -0.278 0.000 1.503 118 c CB -0.834 41.525 42.510 -0.251 0.000 2.195 118 c HN 0.879 nan 8.230 nan 0.000 0.477 119 H N 1.278 120.432 119.070 0.140 0.000 2.529 119 H HA 0.265 4.821 4.556 -0.000 0.000 0.348 119 H C 1.048 176.440 175.328 0.107 0.000 1.152 119 H CA -0.060 56.127 56.048 0.232 0.000 1.202 119 H CB 1.828 31.797 29.762 0.345 0.000 1.562 119 H HN 0.692 nan 8.280 nan 0.000 0.515 120 T N 0.094 114.746 114.554 0.163 0.000 2.821 120 T HA 0.106 4.456 4.350 -0.000 0.000 0.267 120 T C 1.014 175.617 174.700 -0.162 0.000 1.046 120 T CA 0.717 62.746 62.100 -0.117 0.000 1.139 120 T CB 0.106 68.790 68.868 -0.306 0.000 0.871 120 T HN 0.803 nan 8.240 nan 0.000 0.454 121 G N 0.307 109.116 108.800 0.015 0.000 2.402 121 G HA2 0.428 4.387 3.960 -0.000 0.000 0.301 121 G HA3 0.428 4.387 3.960 -0.000 0.000 0.301 121 G C -1.632 173.245 174.900 -0.039 0.000 1.615 121 G CA -1.037 44.074 45.100 0.019 0.000 0.889 121 G HN 0.381 nan 8.290 nan 0.000 0.647 122 L N 1.486 122.593 121.223 -0.194 0.000 2.540 122 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 122 L C 1.707 178.358 176.870 -0.365 0.000 1.212 122 L CA 2.612 57.092 54.840 -0.600 0.000 0.893 122 L CB 0.810 42.518 42.059 -0.584 0.000 1.138 122 L HN 2.215 nan 8.230 nan 0.000 0.491 123 G N 3.051 111.587 108.800 -0.439 0.000 2.205 123 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 123 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 123 G C 0.642 175.595 174.900 0.088 0.000 0.980 123 G CA 0.347 45.417 45.100 -0.049 0.000 0.632 123 G HN 0.602 nan 8.290 nan 0.000 0.533 124 R N 0.703 121.262 120.500 0.098 0.000 2.490 124 R HA 0.594 4.934 4.340 -0.000 0.000 0.278 124 R C 1.657 178.104 176.300 0.244 0.000 1.069 124 R CA 0.079 56.249 56.100 0.116 0.000 1.080 124 R CB 0.798 31.108 30.300 0.016 0.000 1.030 124 R HN 0.172 nan 8.270 nan 0.000 0.491 125 S N 1.737 117.599 115.700 0.269 0.000 2.444 125 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 125 S C 1.956 176.723 174.600 0.279 0.000 1.042 125 S CA 1.853 60.239 58.200 0.309 0.000 1.132 125 S CB -0.383 62.940 63.200 0.204 0.000 1.099 125 S HN 0.800 nan 8.310 nan 0.000 0.417 126 A N 1.072 124.088 122.820 0.327 0.000 1.898 126 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 126 A C 2.288 180.071 177.584 0.333 0.000 1.181 126 A CA 1.739 53.985 52.037 0.349 0.000 0.620 126 A CB -1.274 18.028 19.000 0.505 0.000 0.819 126 A HN 0.569 nan 8.150 nan 0.000 0.442 127 G N -3.093 105.896 108.800 0.315 0.000 2.572 127 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 127 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 127 G C 1.172 176.364 174.900 0.487 0.000 1.133 127 G CA 0.912 46.240 45.100 0.381 0.000 0.791 127 G HN 0.643 nan 8.290 nan 0.000 0.538 128 W N -0.410 120.954 121.300 0.108 0.000 5.240 128 W HA 0.044 4.704 4.660 -0.000 0.000 0.175 128 W C 1.389 177.892 176.519 -0.026 0.000 1.922 128 W CA 0.215 57.571 57.345 0.018 0.000 2.107 128 W CB -0.392 29.057 29.460 -0.018 0.000 0.882 128 W HN 0.041 nan 8.180 nan 0.000 1.029 129 N N 1.857 120.679 118.700 0.205 0.000 2.037 129 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 129 N C 1.532 176.993 175.510 -0.082 0.000 1.034 129 N CA 2.609 55.681 53.050 0.037 0.000 0.861 129 N CB -0.868 37.679 38.487 0.100 0.000 1.039 129 N HN 0.109 nan 8.380 nan 0.000 0.427 130 I N 1.442 122.017 120.570 0.008 0.000 2.133 130 I HA -0.135 4.035 4.170 -0.000 0.000 0.238 130 I C -0.595 175.453 176.117 -0.114 0.000 1.074 130 I CA 1.294 62.590 61.300 -0.007 0.000 1.342 130 I CB -2.510 35.547 38.000 0.095 0.000 1.053 130 I HN 0.119 nan 8.210 nan 0.000 0.404 131 P HA -0.109 nan 4.420 nan 0.000 0.216 131 P C 1.961 179.006 177.300 -0.425 0.000 1.153 131 P CA 1.405 64.258 63.100 -0.412 0.000 0.848 131 P CB -0.010 31.076 31.700 -1.022 0.000 0.787 132 I N 0.224 120.470 120.570 -0.540 0.000 2.394 132 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 132 I C 2.675 178.584 176.117 -0.347 0.000 1.136 132 I CA 1.544 62.492 61.300 -0.585 0.000 1.425 132 I CB -2.263 35.081 38.000 -1.093 0.000 1.079 132 I HN 0.012 nan 8.210 nan 0.000 0.425 133 G N 0.957 109.586 108.800 -0.286 0.000 2.418 133 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 133 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 133 G C 1.830 176.655 174.900 -0.124 0.000 1.158 133 G CA 0.311 45.294 45.100 -0.195 0.000 0.771 133 G HN 0.331 nan 8.290 nan 0.000 0.545 134 L N -0.313 120.836 121.223 -0.124 0.000 2.156 134 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 134 L C 2.447 179.261 176.870 -0.093 0.000 1.095 134 L CA 0.416 55.210 54.840 -0.077 0.000 0.770 134 L CB -0.132 41.900 42.059 -0.045 0.000 0.914 134 L HN 0.163 nan 8.230 nan 0.000 0.439 135 L N -2.306 118.813 121.223 -0.173 0.000 2.592 135 L HA -0.066 4.274 4.340 -0.000 0.000 0.227 135 L C 2.150 178.818 176.870 -0.337 0.000 1.127 135 L CA -0.107 54.561 54.840 -0.286 0.000 0.884 135 L CB -0.413 41.377 42.059 -0.448 0.000 1.065 135 L HN 0.128 nan 8.230 nan 0.000 0.457 136 Y N 0.956 121.063 120.300 -0.322 0.000 2.029 136 Y HA -0.447 4.103 4.550 -0.000 0.000 0.269 136 Y C 2.558 178.317 175.900 -0.235 0.000 1.201 136 Y CA 2.107 60.039 58.100 -0.278 0.000 1.115 136 Y CB -0.580 37.757 38.460 -0.205 0.000 0.945 136 Y HN 0.181 nan 8.280 nan 0.000 0.497 137 c N 0.502 118.979 118.600 -0.204 0.000 2.437 137 c HA -0.109 4.461 4.570 -0.000 0.000 0.283 137 c C 2.167 176.114 174.090 -0.239 0.000 1.424 137 c CA 0.850 57.037 56.329 -0.237 0.000 1.782 137 c CB -1.112 41.358 42.510 -0.067 0.000 1.833 137 c HN 0.584 nan 8.230 nan 0.000 0.532 138 D N 0.807 121.045 120.400 -0.269 0.000 2.277 138 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 138 D C 0.821 176.976 176.300 -0.243 0.000 0.962 138 D CA 0.443 54.323 54.000 -0.199 0.000 0.865 138 D CB -0.140 40.548 40.800 -0.188 0.000 0.939 138 D HN 0.457 nan 8.370 nan 0.000 0.510 139 L N 3.005 123.935 121.223 -0.488 0.000 2.485 139 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 139 L C -1.886 174.870 176.870 -0.189 0.000 1.207 139 L CA -1.304 53.303 54.840 -0.388 0.000 0.855 139 L CB -0.124 41.636 42.059 -0.498 0.000 1.114 139 L HN -0.140 nan 8.230 nan 0.000 0.485 140 P HA 0.115 nan 4.420 nan 0.000 0.275 140 P C -0.906 176.349 177.300 -0.075 0.000 1.228 140 P CA -0.399 62.675 63.100 -0.043 0.000 0.786 140 P CB 0.790 32.495 31.700 0.008 0.000 0.927 141 E N 2.613 122.775 120.200 -0.064 0.000 2.343 141 E HA 0.259 4.609 4.350 -0.000 0.000 0.269 141 E C -1.563 175.026 176.600 -0.020 0.000 1.047 141 E CA -1.604 54.764 56.400 -0.054 0.000 0.874 141 E CB -0.040 29.633 29.700 -0.046 0.000 1.033 141 E HN 0.453 nan 8.360 nan 0.000 0.409 142 P HA 0.113 nan 4.420 nan 0.000 0.276 142 P C -0.346 176.941 177.300 -0.021 0.000 1.235 142 P CA -0.110 62.986 63.100 -0.006 0.000 0.772 142 P CB 0.881 32.593 31.700 0.020 0.000 0.871 143 R N 1.243 121.713 120.500 -0.051 0.000 2.313 143 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 143 R C 0.773 177.088 176.300 0.025 0.000 0.958 143 R CA 0.385 56.432 56.100 -0.088 0.000 1.047 143 R CB 0.109 30.241 30.300 -0.279 0.000 0.955 143 R HN 0.441 nan 8.270 nan 0.000 0.481 144 K N 1.651 122.083 120.400 0.052 0.000 2.397 144 K HA 0.288 4.608 4.320 -0.000 0.000 0.253 144 K C -2.463 174.189 176.600 0.085 0.000 0.932 144 K CA -2.036 54.300 56.287 0.081 0.000 0.795 144 K CB 1.658 34.211 32.500 0.088 0.000 1.159 144 K HN -0.207 nan 8.250 nan 0.000 0.424 145 P HA -0.002 nan 4.420 nan 0.000 0.271 145 P C 0.512 177.837 177.300 0.041 0.000 1.216 145 P CA -0.481 62.680 63.100 0.102 0.000 0.776 145 P CB 0.968 32.778 31.700 0.183 0.000 0.881 146 L N 3.080 124.334 121.223 0.052 0.000 2.043 146 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 146 L C 2.105 178.985 176.870 0.016 0.000 1.075 146 L CA 2.086 56.971 54.840 0.076 0.000 0.752 146 L CB -1.057 41.107 42.059 0.176 0.000 0.891 146 L HN 0.334 nan 8.230 nan 0.000 0.432 147 E N -0.472 119.615 120.200 -0.189 0.000 2.118 147 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 147 E C 2.164 178.514 176.600 -0.417 0.000 0.992 147 E CA 1.495 57.613 56.400 -0.470 0.000 0.804 147 E CB -0.221 28.592 29.700 -1.479 0.000 0.741 147 E HN 0.295 nan 8.360 nan 0.000 0.458 148 K N 0.369 120.559 120.400 -0.350 0.000 2.103 148 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 148 K C 1.820 178.464 176.600 0.074 0.000 1.052 148 K CA 1.201 57.523 56.287 0.058 0.000 0.945 148 K CB -0.387 32.269 32.500 0.260 0.000 0.722 148 K HN 0.110 nan 8.250 nan 0.000 0.443 149 A N 0.032 122.868 122.820 0.026 0.000 1.933 149 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 149 A C 2.253 179.850 177.584 0.021 0.000 1.175 149 A CA 1.712 53.752 52.037 0.005 0.000 0.628 149 A CB -0.673 18.288 19.000 -0.064 0.000 0.814 149 A HN 0.110 nan 8.150 nan 0.000 0.444 150 V N -0.227 119.711 119.914 0.040 0.000 2.358 150 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 150 V C 3.035 179.303 176.094 0.289 0.000 1.047 150 V CA 1.812 64.181 62.300 0.114 0.000 1.035 150 V CB -1.123 30.791 31.823 0.151 0.000 0.658 150 V HN 0.603 nan 8.190 nan 0.000 0.452 151 A N 0.262 123.230 122.820 0.246 0.000 1.933 151 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 151 A C 2.021 179.739 177.584 0.223 0.000 1.175 151 A CA 2.251 54.450 52.037 0.271 0.000 0.628 151 A CB -0.798 18.346 19.000 0.238 0.000 0.814 151 A HN 0.702 nan 8.150 nan 0.000 0.444 152 N N -1.778 117.021 118.700 0.165 0.000 2.270 152 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 152 N C 1.508 177.074 175.510 0.094 0.000 1.016 152 N CA 1.136 54.255 53.050 0.115 0.000 0.870 152 N CB -0.212 38.326 38.487 0.085 0.000 0.979 152 N HN 0.514 nan 8.380 nan 0.000 0.431 153 F N 1.251 121.144 119.950 -0.094 0.000 2.075 153 F HA 0.017 4.543 4.527 -0.000 0.000 0.297 153 F C 0.428 176.073 175.800 -0.259 0.000 1.113 153 F CA 1.021 58.867 58.000 -0.257 0.000 1.218 153 F CB -0.210 38.509 39.000 -0.469 0.000 0.984 153 F HN -0.212 nan 8.300 nan 0.000 0.472 154 F N 0.121 120.142 119.950 0.119 0.000 2.375 154 F HA 0.192 4.719 4.527 -0.000 0.000 0.313 154 F C 1.541 177.330 175.800 -0.019 0.000 1.176 154 F CA -0.189 57.815 58.000 0.006 0.000 1.142 154 F CB 0.325 39.425 39.000 0.167 0.000 1.275 154 F HN -0.110 nan 8.300 nan 0.000 0.544 155 S N -0.372 115.434 115.700 0.176 0.000 2.552 155 S HA 0.598 5.068 4.470 -0.000 0.000 0.246 155 S C 0.089 174.745 174.600 0.094 0.000 1.019 155 S CA 0.015 58.263 58.200 0.080 0.000 1.045 155 S CB -0.714 62.492 63.200 0.009 0.000 0.784 155 S HN 1.286 nan 8.310 nan 0.000 0.453 156 G N 0.422 109.314 108.800 0.154 0.000 2.535 156 G HA2 0.367 4.327 3.960 -0.000 0.000 0.662 156 G HA3 0.367 4.327 3.960 -0.000 0.000 0.662 156 G C -0.737 174.227 174.900 0.108 0.000 1.417 156 G CA -0.341 44.831 45.100 0.120 0.000 0.866 156 G HN 1.399 nan 8.290 nan 0.000 0.647 157 S N -1.375 114.401 115.700 0.127 0.000 2.727 157 S HA 0.801 5.271 4.470 -0.000 0.000 0.278 157 S C -0.932 173.756 174.600 0.148 0.000 1.186 157 S CA -0.297 57.969 58.200 0.110 0.000 0.836 157 S CB 1.800 65.120 63.200 0.200 0.000 1.186 157 S HN 2.400 nan 8.310 nan 0.000 0.499 158 c N 1.680 120.394 118.600 0.189 0.000 2.547 158 c HA 0.849 5.418 4.570 -0.000 0.000 0.327 158 c C -0.102 174.177 174.090 0.314 0.000 1.076 158 c CA 0.358 56.809 56.329 0.204 0.000 1.390 158 c CB -0.421 42.169 42.510 0.134 0.000 1.918 158 c HN 1.262 nan 8.230 nan 0.000 0.438 159 A N 7.687 130.658 122.820 0.252 0.000 2.664 159 A HA 0.671 4.991 4.320 -0.000 0.000 0.338 159 A C -2.751 174.902 177.584 0.116 0.000 1.280 159 A CA -1.181 50.957 52.037 0.168 0.000 0.809 159 A CB 0.147 19.155 19.000 0.013 0.000 1.114 159 A HN 0.694 nan 8.150 nan 0.000 0.479 160 P HA 0.189 nan 4.420 nan 0.000 0.264 160 P C 0.458 177.861 177.300 0.172 0.000 1.183 160 P CA 0.465 63.707 63.100 0.237 0.000 0.763 160 P CB 0.228 32.176 31.700 0.414 0.000 0.807 161 c N 0.818 119.513 118.600 0.158 0.000 5.461 161 c HA -0.115 4.455 4.570 -0.000 0.000 0.227 161 c C 1.170 175.295 174.090 0.058 0.000 1.350 161 c CA 0.181 56.582 56.329 0.121 0.000 1.285 161 c CB -2.557 40.073 42.510 0.201 0.000 2.111 161 c HN 0.789 nan 8.230 nan 0.000 0.625 162 A N 0.747 123.591 122.820 0.040 0.000 2.351 162 A HA 0.483 4.802 4.320 -0.000 0.000 0.257 162 A C 0.191 177.857 177.584 0.136 0.000 1.087 162 A CA 0.525 52.599 52.037 0.061 0.000 0.798 162 A CB 0.217 19.242 19.000 0.042 0.000 1.033 162 A HN 0.469 nan 8.150 nan 0.000 0.488 163 D N 1.667 122.196 120.400 0.214 0.000 2.352 163 D HA 0.231 4.870 4.640 -0.000 0.000 0.245 163 D C 1.355 177.710 176.300 0.091 0.000 1.224 163 D CA 0.649 54.715 54.000 0.110 0.000 0.879 163 D CB 0.968 41.786 40.800 0.031 0.000 1.057 163 D HN 0.561 nan 8.370 nan 0.000 0.491 164 G N 2.900 111.741 108.800 0.069 0.000 2.559 164 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 164 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 164 G C 1.351 176.254 174.900 0.004 0.000 1.126 164 G CA 0.640 45.779 45.100 0.065 0.000 0.778 164 G HN 0.473 nan 8.290 nan 0.000 0.543 165 T N 0.562 115.084 114.554 -0.054 0.000 2.852 165 T HA -0.025 4.325 4.350 -0.000 0.000 0.256 165 T C 1.896 176.488 174.700 -0.179 0.000 1.038 165 T CA 1.094 63.141 62.100 -0.088 0.000 1.141 165 T CB -0.096 68.722 68.868 -0.084 0.000 0.869 165 T HN 0.190 nan 8.240 nan 0.000 0.439 166 D N 0.696 120.877 120.400 -0.365 0.000 2.123 166 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 166 D C -0.107 175.720 176.300 -0.788 0.000 0.976 166 D CA 0.956 54.514 54.000 -0.737 0.000 0.831 166 D CB 0.017 40.011 40.800 -1.344 0.000 0.974 166 D HN 0.393 nan 8.370 nan 0.000 0.469 167 F N -0.202 119.777 119.950 0.048 0.000 2.550 167 F HA 0.327 4.854 4.527 -0.000 0.000 0.348 167 F C -1.906 173.936 175.800 0.070 0.000 1.219 167 F CA -2.363 55.677 58.000 0.066 0.000 1.203 167 F CB 1.427 40.473 39.000 0.077 0.000 1.436 167 F HN -0.224 nan 8.300 nan 0.000 0.541 168 P HA -0.248 nan 4.420 nan 0.000 0.215 168 P C 1.747 179.134 177.300 0.145 0.000 1.157 168 P CA 1.523 64.694 63.100 0.118 0.000 0.874 168 P CB 0.270 32.018 31.700 0.080 0.000 0.790 169 Q N -0.739 119.162 119.800 0.167 0.000 2.364 169 Q HA -0.072 4.268 4.340 -0.000 0.000 0.207 169 Q C 1.782 177.898 176.000 0.192 0.000 0.970 169 Q CA 0.694 56.597 55.803 0.166 0.000 0.888 169 Q CB -0.576 28.262 28.738 0.167 0.000 0.951 169 Q HN 0.231 nan 8.270 nan 0.000 0.469 170 L N -0.801 120.556 121.223 0.223 0.000 2.551 170 L HA -0.077 4.263 4.340 -0.000 0.000 0.228 170 L C 1.037 178.022 176.870 0.191 0.000 1.153 170 L CA 0.136 55.111 54.840 0.225 0.000 0.851 170 L CB 0.172 42.364 42.059 0.221 0.000 0.959 170 L HN 0.392 nan 8.230 nan 0.000 0.451 171 c N -1.817 116.884 118.600 0.167 0.000 3.255 171 c HA 0.073 4.643 4.570 -0.000 0.000 0.282 171 c C 2.204 176.372 174.090 0.130 0.000 1.441 171 c CA -0.633 55.784 56.329 0.148 0.000 1.785 171 c CB -0.238 42.350 42.510 0.130 0.000 2.583 171 c HN 0.493 nan 8.230 nan 0.000 0.615 172 Q N 0.856 120.730 119.800 0.123 0.000 2.181 172 Q HA -0.152 4.187 4.340 -0.000 0.000 0.205 172 Q C 1.437 177.491 176.000 0.090 0.000 0.980 172 Q CA 1.516 57.378 55.803 0.098 0.000 0.862 172 Q CB 0.086 28.879 28.738 0.091 0.000 0.905 172 Q HN 0.504 nan 8.270 nan 0.000 0.429 173 L N -0.562 120.714 121.223 0.089 0.000 2.567 173 L HA 0.104 4.444 4.340 -0.000 0.000 0.225 173 L C 0.451 177.421 176.870 0.167 0.000 1.119 173 L CA 0.315 55.191 54.840 0.061 0.000 0.871 173 L CB 0.682 42.720 42.059 -0.035 0.000 1.036 173 L HN 0.459 nan 8.230 nan 0.000 0.459 174 c N -3.723 114.999 118.600 0.203 0.000 3.355 174 c HA 0.465 5.035 4.570 -0.000 0.000 0.287 174 c C -2.708 171.486 174.090 0.174 0.000 1.036 174 c CA -2.192 54.300 56.329 0.272 0.000 1.246 174 c CB -0.371 42.352 42.510 0.354 0.000 1.754 174 c HN 0.023 nan 8.230 nan 0.000 0.592 175 P HA 0.258 nan 4.420 nan 0.000 0.257 175 P C 1.330 178.682 177.300 0.086 0.000 1.162 175 P CA 2.968 66.127 63.100 0.098 0.000 0.762 175 P CB 0.135 31.882 31.700 0.078 0.000 0.753 176 G N 2.680 111.528 108.800 0.080 0.000 2.258 176 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.233 176 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.233 176 G C 0.550 175.499 174.900 0.081 0.000 1.006 176 G CA -0.206 44.933 45.100 0.066 0.000 0.620 176 G HN 0.654 nan 8.290 nan 0.000 0.511 177 c N 1.170 119.837 118.600 0.111 0.000 4.235 177 c HA 0.008 4.578 4.570 -0.000 0.000 0.301 177 c C 1.856 176.018 174.090 0.120 0.000 1.409 177 c CA 0.471 56.880 56.329 0.133 0.000 2.024 177 c CB -2.103 40.482 42.510 0.124 0.000 1.286 177 c HN 2.049 nan 8.230 nan 0.000 0.746 178 G N -0.283 108.578 108.800 0.102 0.000 2.321 178 G HA2 0.205 4.165 3.960 -0.000 0.000 0.237 178 G HA3 0.205 4.165 3.960 -0.000 0.000 0.237 178 G C 0.575 175.505 174.900 0.051 0.000 1.282 178 G CA 0.507 45.637 45.100 0.051 0.000 0.886 178 G HN 1.054 nan 8.290 nan 0.000 0.528 179 c N 3.489 122.070 118.600 -0.032 0.000 2.306 179 c HA 0.682 5.251 4.570 -0.000 0.000 0.341 179 c C 0.989 174.772 174.090 -0.511 0.000 1.381 179 c CA 0.029 56.314 56.329 -0.073 0.000 1.784 179 c CB -2.772 39.771 42.510 0.056 0.000 2.555 179 c HN 0.989 nan 8.230 nan 0.000 0.565 180 S N -1.413 113.751 115.700 -0.894 0.000 2.661 180 S HA 0.289 4.759 4.470 -0.000 0.000 0.268 180 S C 0.656 174.803 174.600 -0.755 0.000 1.162 180 S CA 0.415 57.994 58.200 -1.036 0.000 0.817 180 S CB 0.603 63.577 63.200 -0.377 0.000 1.141 180 S HN 0.464 nan 8.310 nan 0.000 0.477 181 T N -0.341 114.061 114.554 -0.253 0.000 3.051 181 T HA 0.069 4.419 4.350 -0.000 0.000 0.269 181 T C 1.698 176.498 174.700 0.166 0.000 1.127 181 T CA 0.921 63.110 62.100 0.148 0.000 1.107 181 T CB -0.743 68.307 68.868 0.304 0.000 0.898 181 T HN 0.505 nan 8.240 nan 0.000 0.517 182 L N 0.926 122.182 121.223 0.055 0.000 2.191 182 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 182 L C 1.487 178.381 176.870 0.040 0.000 1.103 182 L CA 0.872 55.740 54.840 0.046 0.000 0.769 182 L CB -0.446 41.599 42.059 -0.024 0.000 0.908 182 L HN 0.495 nan 8.230 nan 0.000 0.438 183 N N 0.056 118.778 118.700 0.038 0.000 2.406 183 N HA -0.011 4.729 4.740 -0.000 0.000 0.251 183 N C 1.225 176.788 175.510 0.088 0.000 1.069 183 N CA -0.286 52.804 53.050 0.067 0.000 0.947 183 N CB 0.856 39.423 38.487 0.132 0.000 1.111 183 N HN 0.230 nan 8.380 nan 0.000 0.497 184 Q N 2.788 122.551 119.800 -0.062 0.000 2.368 184 Q HA -0.183 4.157 4.340 -0.000 0.000 0.210 184 Q C -0.044 175.921 176.000 -0.059 0.000 0.982 184 Q CA 1.404 57.124 55.803 -0.139 0.000 0.884 184 Q CB -0.111 28.418 28.738 -0.347 0.000 0.933 184 Q HN 0.689 nan 8.270 nan 0.000 0.460 185 Y N -0.240 120.147 120.300 0.146 0.000 2.571 185 Y HA 0.290 4.840 4.550 -0.000 0.000 0.275 185 Y C -0.218 175.783 175.900 0.168 0.000 1.179 185 Y CA -1.943 56.234 58.100 0.128 0.000 1.242 185 Y CB -0.187 38.330 38.460 0.096 0.000 1.126 185 Y HN 0.160 nan 8.280 nan 0.000 0.524 186 F N 0.705 120.766 119.950 0.185 0.000 2.375 186 F HA 0.590 5.117 4.527 -0.000 0.000 0.333 186 F C 1.021 176.889 175.800 0.113 0.000 1.104 186 F CA 0.447 58.530 58.000 0.138 0.000 1.149 186 F CB 0.504 39.570 39.000 0.110 0.000 1.190 186 F HN 0.293 nan 8.300 nan 0.000 0.533 187 G N 4.226 112.348 108.800 -1.129 0.000 2.645 187 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.239 187 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.239 187 G C -0.044 174.651 174.900 -0.341 0.000 1.331 187 G CA 0.262 44.811 45.100 -0.918 0.000 0.890 187 G HN 0.802 nan 8.290 nan 0.000 0.572 188 Y N 1.305 121.522 120.300 -0.138 0.000 2.070 188 Y HA -0.092 4.458 4.550 -0.000 0.000 0.279 188 Y C 3.503 179.403 175.900 -0.001 0.000 1.134 188 Y CA 2.920 60.985 58.100 -0.058 0.000 1.113 188 Y CB -1.025 37.373 38.460 -0.103 0.000 0.981 188 Y HN 0.780 nan 8.280 nan 0.000 0.487 189 S N -0.725 115.083 115.700 0.182 0.000 2.400 189 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 189 S C 2.325 177.046 174.600 0.201 0.000 1.025 189 S CA 1.125 59.417 58.200 0.153 0.000 0.993 189 S CB -1.307 61.952 63.200 0.097 0.000 0.808 189 S HN 0.480 nan 8.310 nan 0.000 0.478 190 G N 1.429 110.333 108.800 0.173 0.000 2.394 190 G HA2 0.163 4.123 3.960 -0.000 0.000 0.215 190 G HA3 0.163 4.123 3.960 -0.000 0.000 0.215 190 G C 1.661 176.704 174.900 0.238 0.000 1.165 190 G CA 0.638 45.885 45.100 0.244 0.000 0.784 190 G HN 0.747 nan 8.290 nan 0.000 0.535 191 A N 0.322 123.222 122.820 0.134 0.000 1.933 191 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 191 A C 2.152 179.757 177.584 0.035 0.000 1.175 191 A CA 1.490 53.565 52.037 0.064 0.000 0.628 191 A CB -0.519 18.519 19.000 0.063 0.000 0.814 191 A HN 0.380 nan 8.150 nan 0.000 0.444 192 F N 0.511 120.451 119.950 -0.017 0.000 2.186 192 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 192 F C 2.136 177.913 175.800 -0.037 0.000 1.090 192 F CA 1.995 59.957 58.000 -0.064 0.000 1.307 192 F CB -0.110 38.832 39.000 -0.097 0.000 1.019 192 F HN 0.183 nan 8.300 nan 0.000 0.489 193 K N -0.420 120.018 120.400 0.064 0.000 2.097 193 K HA -0.232 4.087 4.320 -0.000 0.000 0.206 193 K C 2.445 179.001 176.600 -0.074 0.000 1.049 193 K CA 1.402 57.732 56.287 0.071 0.000 0.933 193 K CB -0.717 31.967 32.500 0.307 0.000 0.717 193 K HN 0.486 nan 8.250 nan 0.000 0.442 194 c N 0.787 119.224 118.600 -0.272 0.000 2.425 194 c HA -0.091 4.478 4.570 -0.000 0.000 0.277 194 c C 2.457 176.283 174.090 -0.440 0.000 1.280 194 c CA 0.810 56.691 56.329 -0.746 0.000 1.744 194 c CB -0.857 41.245 42.510 -0.680 0.000 1.989 194 c HN 0.624 nan 8.230 nan 0.000 0.491 195 L N 1.383 122.384 121.223 -0.370 0.000 2.068 195 L HA 0.060 4.400 4.340 -0.000 0.000 0.204 195 L C 2.612 179.322 176.870 -0.267 0.000 1.076 195 L CA 2.164 56.819 54.840 -0.310 0.000 0.753 195 L CB -1.129 40.736 42.059 -0.323 0.000 0.910 195 L HN 0.303 nan 8.230 nan 0.000 0.439 196 K N -0.481 119.673 120.400 -0.409 0.000 2.063 196 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 196 K C 1.553 178.099 176.600 -0.090 0.000 1.048 196 K CA 1.953 58.106 56.287 -0.224 0.000 0.928 196 K CB -0.232 32.072 32.500 -0.327 0.000 0.713 196 K HN 0.400 nan 8.250 nan 0.000 0.442 197 D N -1.043 119.307 120.400 -0.084 0.000 2.264 197 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 197 D C 1.117 177.393 176.300 -0.039 0.000 0.966 197 D CA 1.323 55.315 54.000 -0.013 0.000 0.864 197 D CB 0.214 41.058 40.800 0.073 0.000 0.933 197 D HN 0.582 nan 8.370 nan 0.000 0.499 198 G N -0.413 108.333 108.800 -0.089 0.000 2.163 198 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.213 198 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.213 198 G C 1.187 176.032 174.900 -0.091 0.000 0.991 198 G CA 0.602 45.656 45.100 -0.078 0.000 0.653 198 G HN 0.487 nan 8.290 nan 0.000 0.518 199 A N -0.147 122.588 122.820 -0.142 0.000 1.897 199 A HA 0.585 4.905 4.320 -0.000 0.000 0.215 199 A C 1.740 179.230 177.584 -0.157 0.000 1.181 199 A CA 2.288 54.234 52.037 -0.153 0.000 0.620 199 A CB -0.262 18.582 19.000 -0.260 0.000 0.821 199 A HN 1.838 nan 8.150 nan 0.000 0.443 200 G N -2.079 106.601 108.800 -0.199 0.000 2.537 200 G HA2 0.468 4.428 3.960 -0.000 0.000 0.323 200 G HA3 0.468 4.428 3.960 -0.000 0.000 0.323 200 G C -0.519 174.298 174.900 -0.138 0.000 1.207 200 G CA -0.076 44.912 45.100 -0.187 0.000 0.976 200 G HN 0.045 nan 8.290 nan 0.000 0.487 201 D N -1.328 118.998 120.400 -0.122 0.000 2.392 201 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 201 D C 0.177 176.523 176.300 0.076 0.000 1.046 201 D CA 0.567 54.569 54.000 0.003 0.000 0.865 201 D CB 1.674 42.436 40.800 -0.063 0.000 0.969 201 D HN 0.129 nan 8.370 nan 0.000 0.509 202 V N 0.300 120.130 119.914 -0.139 0.000 2.851 202 V HA 0.656 4.776 4.120 -0.000 0.000 0.307 202 V C -1.805 173.978 176.094 -0.519 0.000 1.129 202 V CA -0.772 61.363 62.300 -0.275 0.000 0.932 202 V CB 2.023 33.650 31.823 -0.326 0.000 1.024 202 V HN 0.030 nan 8.190 nan 0.000 0.426 203 A N 5.979 128.534 122.820 -0.441 0.000 2.291 203 A HA 0.830 5.150 4.320 -0.000 0.000 0.311 203 A C -1.167 176.226 177.584 -0.318 0.000 1.224 203 A CA -0.335 51.497 52.037 -0.342 0.000 0.821 203 A CB 0.565 19.503 19.000 -0.103 0.000 1.172 203 A HN 0.722 nan 8.150 nan 0.000 0.494 204 F N 3.285 123.232 119.950 -0.006 0.000 2.368 204 F HA 0.449 4.976 4.527 -0.000 0.000 0.362 204 F C 0.750 176.644 175.800 0.157 0.000 1.137 204 F CA -0.150 57.903 58.000 0.088 0.000 1.161 204 F CB 0.816 39.870 39.000 0.090 0.000 1.265 204 F HN 0.506 nan 8.300 nan 0.000 0.530 205 V N -0.396 119.722 119.914 0.341 0.000 3.087 205 V HA 0.979 5.098 4.120 -0.000 0.000 0.311 205 V C -0.147 176.164 176.094 0.362 0.000 1.333 205 V CA -1.418 61.108 62.300 0.376 0.000 1.054 205 V CB 0.943 32.939 31.823 0.288 0.000 1.123 205 V HN 0.553 nan 8.190 nan 0.000 0.473 206 A N -0.155 122.813 122.820 0.247 0.000 2.264 206 A HA 0.570 4.889 4.320 -0.000 0.000 0.304 206 A C 1.102 178.640 177.584 -0.076 0.000 1.100 206 A CA 0.159 52.234 52.037 0.063 0.000 0.839 206 A CB 0.048 18.781 19.000 -0.446 0.000 1.121 206 A HN 1.435 nan 8.150 nan 0.000 0.496 207 H N -0.033 118.989 119.070 -0.080 0.000 2.456 207 H HA -0.104 4.452 4.556 -0.000 0.000 0.296 207 H C 1.436 176.587 175.328 -0.295 0.000 1.079 207 H CA 1.966 57.846 56.048 -0.280 0.000 1.322 207 H CB -0.283 29.077 29.762 -0.670 0.000 1.388 207 H HN 0.587 nan 8.280 nan 0.000 0.538 208 S N 0.171 115.383 115.700 -0.813 0.000 2.524 208 S HA -0.007 4.463 4.470 -0.000 0.000 0.216 208 S C 1.746 176.157 174.600 -0.316 0.000 0.987 208 S CA 0.371 58.291 58.200 -0.466 0.000 0.909 208 S CB -0.228 62.555 63.200 -0.696 0.000 0.781 208 S HN 0.358 nan 8.310 nan 0.000 0.521 209 T N 3.202 117.504 114.554 -0.420 0.000 2.665 209 T HA -0.080 4.269 4.350 -0.000 0.000 0.268 209 T C 1.553 175.911 174.700 -0.571 0.000 1.035 209 T CA 1.721 63.574 62.100 -0.412 0.000 1.151 209 T CB -0.545 68.163 68.868 -0.266 0.000 0.862 209 T HN 0.496 nan 8.240 nan 0.000 0.438 210 I N 0.044 120.180 120.570 -0.724 0.000 2.286 210 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 210 I C 1.718 177.323 176.117 -0.854 0.000 1.115 210 I CA 1.509 62.137 61.300 -1.120 0.000 1.392 210 I CB -0.126 37.263 38.000 -1.019 0.000 1.065 210 I HN 0.152 nan 8.210 nan 0.000 0.418 211 F N 1.183 120.911 119.950 -0.370 0.000 2.293 211 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 211 F C 2.377 178.028 175.800 -0.249 0.000 1.086 211 F CA 1.190 59.040 58.000 -0.250 0.000 1.375 211 F CB -0.516 38.373 39.000 -0.186 0.000 1.045 211 F HN 0.114 nan 8.300 nan 0.000 0.516 212 E N -0.364 119.743 120.200 -0.156 0.000 2.299 212 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 212 E C 1.008 177.495 176.600 -0.188 0.000 0.998 212 E CA 0.869 57.170 56.400 -0.164 0.000 0.851 212 E CB -0.214 29.367 29.700 -0.199 0.000 0.795 212 E HN 0.496 nan 8.360 nan 0.000 0.492 213 N N -0.332 118.183 118.700 -0.308 0.000 2.184 213 N HA 0.113 4.853 4.740 -0.000 0.000 0.206 213 N C -0.882 174.505 175.510 -0.206 0.000 1.151 213 N CA 0.017 52.914 53.050 -0.256 0.000 0.878 213 N CB 0.962 39.267 38.487 -0.302 0.000 1.014 213 N HN -0.086 nan 8.380 nan 0.000 0.512 214 L N 0.432 121.501 121.223 -0.256 0.000 2.529 214 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 214 L C 0.511 177.325 176.870 -0.094 0.000 1.032 214 L CA -0.392 54.360 54.840 -0.147 0.000 0.899 214 L CB 0.736 42.669 42.059 -0.210 0.000 1.174 214 L HN -0.028 nan 8.230 nan 0.000 0.458 215 A N 2.810 125.606 122.820 -0.040 0.000 2.070 215 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 215 A C 0.846 178.438 177.584 0.013 0.000 1.159 215 A CA 0.984 53.015 52.037 -0.009 0.000 0.656 215 A CB -0.452 18.544 19.000 -0.007 0.000 0.800 215 A HN 0.640 nan 8.150 nan 0.000 0.453 216 N N -0.150 118.559 118.700 0.016 0.000 2.421 216 N HA 0.142 4.882 4.740 -0.000 0.000 0.285 216 N C 0.600 176.134 175.510 0.040 0.000 1.027 216 N CA -0.394 52.674 53.050 0.031 0.000 0.918 216 N CB 1.533 40.040 38.487 0.033 0.000 1.152 216 N HN 0.116 nan 8.380 nan 0.000 0.485 217 K N 2.131 122.561 120.400 0.051 0.000 2.097 217 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 217 K C 1.411 178.046 176.600 0.058 0.000 1.049 217 K CA 0.930 57.255 56.287 0.063 0.000 0.933 217 K CB -0.048 32.492 32.500 0.066 0.000 0.717 217 K HN 0.639 nan 8.250 nan 0.000 0.442 218 A N 1.447 124.297 122.820 0.049 0.000 1.972 218 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 218 A C 1.744 179.364 177.584 0.060 0.000 1.169 218 A CA 1.770 53.834 52.037 0.045 0.000 0.635 218 A CB -0.285 18.735 19.000 0.035 0.000 0.810 218 A HN 0.308 nan 8.150 nan 0.000 0.446 219 D N -0.457 119.988 120.400 0.075 0.000 2.123 219 D HA -0.084 4.555 4.640 -0.000 0.000 0.200 219 D C 2.172 178.594 176.300 0.203 0.000 0.976 219 D CA 0.911 54.985 54.000 0.123 0.000 0.831 219 D CB -0.305 40.565 40.800 0.117 0.000 0.974 219 D HN 0.426 nan 8.370 nan 0.000 0.469 220 R N 0.760 121.338 120.500 0.130 0.000 2.120 220 R HA -0.082 4.257 4.340 -0.000 0.000 0.234 220 R C 1.316 177.716 176.300 0.166 0.000 1.123 220 R CA 0.766 56.938 56.100 0.119 0.000 0.975 220 R CB -0.074 30.198 30.300 -0.047 0.000 0.866 220 R HN 0.140 nan 8.270 nan 0.000 0.446 221 D N 0.728 121.193 120.400 0.108 0.000 2.351 221 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 221 D C 1.263 177.590 176.300 0.045 0.000 0.968 221 D CA 0.902 54.945 54.000 0.071 0.000 0.899 221 D CB 0.107 40.934 40.800 0.045 0.000 0.907 221 D HN 0.146 nan 8.370 nan 0.000 0.514 222 Q N -0.486 119.343 119.800 0.047 0.000 2.320 222 Q HA 0.078 4.418 4.340 -0.000 0.000 0.201 222 Q C -0.319 175.493 176.000 -0.312 0.000 0.910 222 Q CA 0.047 55.777 55.803 -0.122 0.000 0.946 222 Q CB 0.157 28.791 28.738 -0.173 0.000 1.062 222 Q HN 0.387 nan 8.270 nan 0.000 0.503 223 Y N -0.434 119.858 120.300 -0.013 0.000 2.570 223 Y HA 0.469 5.019 4.550 -0.000 0.000 0.345 223 Y C 0.426 176.311 175.900 -0.024 0.000 1.014 223 Y CA -0.909 57.183 58.100 -0.014 0.000 1.063 223 Y CB 1.870 40.349 38.460 0.031 0.000 1.272 223 Y HN -0.147 nan 8.280 nan 0.000 0.477 224 E N 0.759 121.036 120.200 0.130 0.000 2.460 224 E HA 0.626 4.976 4.350 -0.000 0.000 0.277 224 E C -1.770 174.868 176.600 0.063 0.000 1.010 224 E CA -1.005 55.431 56.400 0.059 0.000 0.838 224 E CB 2.789 32.479 29.700 -0.016 0.000 1.448 224 E HN 0.363 nan 8.360 nan 0.000 0.462 225 L N 1.464 122.719 121.223 0.054 0.000 2.346 225 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 225 L C -0.816 176.082 176.870 0.046 0.000 1.007 225 L CA -0.894 53.991 54.840 0.075 0.000 0.818 225 L CB 1.224 43.356 42.059 0.121 0.000 1.284 225 L HN 0.278 nan 8.230 nan 0.000 0.424 226 L N 2.118 123.381 121.223 0.067 0.000 2.265 226 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 226 L C -0.440 176.485 176.870 0.091 0.000 1.058 226 L CA -0.422 54.458 54.840 0.067 0.000 0.809 226 L CB 1.071 43.201 42.059 0.119 0.000 1.179 226 L HN 0.649 nan 8.230 nan 0.000 0.429 227 c N 3.121 121.755 118.600 0.057 0.000 2.364 227 c HA 0.229 4.799 4.570 -0.000 0.000 0.356 227 c C 1.737 175.853 174.090 0.044 0.000 1.201 227 c CA -0.852 55.501 56.329 0.040 0.000 2.227 227 c CB 1.228 43.743 42.510 0.008 0.000 2.387 227 c HN 0.684 nan 8.230 nan 0.000 0.546 228 L N 2.360 123.598 121.223 0.024 0.000 2.353 228 L HA -0.072 4.268 4.340 -0.000 0.000 0.220 228 L C 1.993 178.876 176.870 0.021 0.000 1.133 228 L CA 1.759 56.615 54.840 0.027 0.000 0.798 228 L CB -0.844 41.217 42.059 0.003 0.000 0.922 228 L HN 0.797 nan 8.230 nan 0.000 0.445 229 D N -2.055 118.351 120.400 0.010 0.000 2.336 229 D HA -0.054 4.586 4.640 -0.000 0.000 0.228 229 D C 0.017 176.328 176.300 0.019 0.000 1.120 229 D CA -0.192 53.814 54.000 0.009 0.000 0.839 229 D CB -0.964 39.834 40.800 -0.003 0.000 0.932 229 D HN 0.362 nan 8.370 nan 0.000 0.509 230 N N -0.303 118.417 118.700 0.033 0.000 2.758 230 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 230 N C -0.649 174.877 175.510 0.026 0.000 1.076 230 N CA 1.111 54.186 53.050 0.042 0.000 0.696 230 N CB -1.570 36.944 38.487 0.045 0.000 0.979 230 N HN 0.629 nan 8.380 nan 0.000 0.550 231 T N -3.287 111.276 114.554 0.016 0.000 2.838 231 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 231 T C -0.389 174.309 174.700 -0.005 0.000 1.113 231 T CA -1.036 61.065 62.100 0.001 0.000 1.008 231 T CB 2.528 71.394 68.868 -0.003 0.000 1.259 231 T HN 0.161 nan 8.240 nan 0.000 0.520 232 R N 0.100 120.589 120.500 -0.018 0.000 2.803 232 R HA 0.757 5.097 4.340 -0.000 0.000 0.276 232 R C -0.764 175.529 176.300 -0.011 0.000 0.978 232 R CA -1.017 55.069 56.100 -0.023 0.000 0.939 232 R CB 2.172 32.437 30.300 -0.059 0.000 1.179 232 R HN 0.604 nan 8.270 nan 0.000 0.472 233 K N 1.320 121.722 120.400 0.004 0.000 2.509 233 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 233 K C -2.755 173.865 176.600 0.033 0.000 0.987 233 K CA -2.107 54.188 56.287 0.013 0.000 0.868 233 K CB 2.320 34.827 32.500 0.011 0.000 1.421 233 K HN 0.257 nan 8.250 nan 0.000 0.444 234 P HA -0.101 nan 4.420 nan 0.000 0.268 234 P C 0.900 178.265 177.300 0.108 0.000 1.208 234 P CA -0.234 62.904 63.100 0.063 0.000 0.777 234 P CB 0.473 32.207 31.700 0.056 0.000 0.875 235 V N -1.360 118.631 119.914 0.128 0.000 2.759 235 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 235 V C 1.138 177.486 176.094 0.423 0.000 1.080 235 V CA 1.787 64.194 62.300 0.179 0.000 1.101 235 V CB -1.048 30.765 31.823 -0.017 0.000 0.698 235 V HN 0.337 nan 8.190 nan 0.000 0.477 236 D N 0.844 121.464 120.400 0.365 0.000 2.347 236 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 236 D C 1.466 177.792 176.300 0.043 0.000 0.976 236 D CA 0.836 55.053 54.000 0.361 0.000 0.884 236 D CB 0.070 40.995 40.800 0.209 0.000 0.915 236 D HN 0.699 nan 8.370 nan 0.000 0.526 237 E N 0.228 120.444 120.200 0.027 0.000 2.411 237 E HA 0.012 4.362 4.350 -0.000 0.000 0.204 237 E C 0.817 177.334 176.600 -0.139 0.000 1.059 237 E CA -0.309 56.015 56.400 -0.125 0.000 1.112 237 E CB -0.017 29.652 29.700 -0.052 0.000 1.168 237 E HN 0.444 nan 8.360 nan 0.000 0.445 238 Y N 0.056 120.362 120.300 0.010 0.000 2.315 238 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 238 Y C 1.650 177.464 175.900 -0.143 0.000 1.154 238 Y CA 0.679 58.771 58.100 -0.014 0.000 1.229 238 Y CB -0.362 38.124 38.460 0.043 0.000 0.980 238 Y HN -0.127 nan 8.280 nan 0.000 0.540 239 K N 0.238 120.262 120.400 -0.627 0.000 2.211 239 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 239 K C 0.480 177.031 176.600 -0.082 0.000 1.050 239 K CA 1.412 57.411 56.287 -0.479 0.000 0.945 239 K CB -0.093 32.102 32.500 -0.508 0.000 0.732 239 K HN 0.516 nan 8.250 nan 0.000 0.451 240 D N -0.870 119.463 120.400 -0.111 0.000 2.440 240 D HA 0.043 4.682 4.640 -0.000 0.000 0.216 240 D C -0.365 175.884 176.300 -0.084 0.000 1.150 240 D CA 0.162 54.111 54.000 -0.084 0.000 0.832 240 D CB 0.606 41.356 40.800 -0.083 0.000 0.992 240 D HN 0.034 nan 8.370 nan 0.000 0.502 241 c N 2.780 121.355 118.600 -0.042 0.000 3.253 241 c HA 0.175 4.745 4.570 -0.000 0.000 0.230 241 c C -0.667 173.482 174.090 0.100 0.000 1.124 241 c CA -0.484 55.840 56.329 -0.009 0.000 1.143 241 c CB -0.906 41.623 42.510 0.032 0.000 1.794 241 c HN 0.407 nan 8.230 nan 0.000 0.617 242 H N 1.010 120.141 119.070 0.103 0.000 2.894 242 H HA 0.484 5.040 4.556 -0.000 0.000 0.368 242 H C -0.015 175.414 175.328 0.169 0.000 1.181 242 H CA -0.852 55.302 56.048 0.176 0.000 1.146 242 H CB 0.944 30.854 29.762 0.247 0.000 1.839 242 H HN 0.289 nan 8.280 nan 0.000 0.557 243 L N 0.030 121.463 121.223 0.351 0.000 2.162 243 L HA 0.341 4.681 4.340 -0.000 0.000 0.205 243 L C 0.922 177.958 176.870 0.277 0.000 1.086 243 L CA 1.130 56.114 54.840 0.240 0.000 0.778 243 L CB -0.100 42.091 42.059 0.220 0.000 0.928 243 L HN 0.815 nan 8.230 nan 0.000 0.446 244 A N -0.854 122.229 122.820 0.439 0.000 2.489 244 A HA 0.460 4.780 4.320 -0.000 0.000 0.293 244 A C -1.548 176.149 177.584 0.188 0.000 1.004 244 A CA -0.649 51.592 52.037 0.340 0.000 0.626 244 A CB 0.815 19.916 19.000 0.168 0.000 1.345 244 A HN 0.060 nan 8.150 nan 0.000 0.447 245 Q N -0.070 119.733 119.800 0.005 0.000 2.256 245 Q HA 0.605 4.945 4.340 -0.000 0.000 0.257 245 Q C -0.393 175.476 176.000 -0.219 0.000 0.936 245 Q CA -0.735 54.930 55.803 -0.230 0.000 0.903 245 Q CB 2.246 30.737 28.738 -0.412 0.000 1.263 245 Q HN 1.254 nan 8.270 nan 0.000 0.440 246 V N -0.687 119.008 119.914 -0.366 0.000 2.962 246 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 246 V C -2.711 173.084 176.094 -0.497 0.000 1.099 246 V CA -2.797 59.198 62.300 -0.508 0.000 0.971 246 V CB 1.751 33.226 31.823 -0.581 0.000 1.028 246 V HN 0.626 nan 8.190 nan 0.000 0.430 247 P HA 0.208 nan 4.420 nan 0.000 0.272 247 P C 0.032 177.398 177.300 0.111 0.000 1.230 247 P CA 0.174 63.170 63.100 -0.172 0.000 0.788 247 P CB 0.625 32.168 31.700 -0.263 0.000 0.949 248 S N 0.511 116.439 115.700 0.379 0.000 2.566 248 S HA 0.009 4.478 4.470 -0.000 0.000 0.280 248 S C 0.502 175.526 174.600 0.708 0.000 1.343 248 S CA -0.138 58.485 58.200 0.706 0.000 1.036 248 S CB -0.505 63.026 63.200 0.552 0.000 0.866 248 S HN 0.411 nan 8.310 nan 0.000 0.526 249 H N 0.876 120.303 119.070 0.595 0.000 2.815 249 H HA 0.183 4.739 4.556 -0.000 0.000 0.350 249 H C 0.007 175.590 175.328 0.426 0.000 1.080 249 H CA 0.130 56.451 56.048 0.455 0.000 1.433 249 H CB 0.515 30.530 29.762 0.421 0.000 1.432 249 H HN 0.431 nan 8.280 nan 0.000 0.592 250 T N 2.758 117.569 114.554 0.428 0.000 2.893 250 T HA 0.191 4.541 4.350 -0.000 0.000 0.293 250 T C -0.237 174.615 174.700 0.254 0.000 1.027 250 T CA -0.817 61.480 62.100 0.328 0.000 0.988 250 T CB 1.925 70.907 68.868 0.191 0.000 1.043 250 T HN 0.222 nan 8.240 nan 0.000 0.461 251 V N 3.428 123.496 119.914 0.256 0.000 2.508 251 V HA 0.410 4.529 4.120 -0.000 0.000 0.281 251 V C 0.609 176.733 176.094 0.050 0.000 1.041 251 V CA -0.406 62.005 62.300 0.185 0.000 1.016 251 V CB 0.619 32.599 31.823 0.262 0.000 0.984 251 V HN 0.769 nan 8.190 nan 0.000 0.478 252 V N 2.363 122.275 119.914 -0.003 0.000 2.994 252 V HA 1.096 5.216 4.120 -0.000 0.000 0.318 252 V C -0.041 176.016 176.094 -0.061 0.000 1.085 252 V CA -0.345 61.942 62.300 -0.021 0.000 0.998 252 V CB 1.623 33.453 31.823 0.012 0.000 1.063 252 V HN 1.229 nan 8.190 nan 0.000 0.447 253 A N 1.867 124.664 122.820 -0.039 0.000 2.581 253 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 253 A C -0.435 177.136 177.584 -0.022 0.000 1.119 253 A CA -1.170 50.840 52.037 -0.046 0.000 0.670 253 A CB 1.175 20.152 19.000 -0.037 0.000 1.280 253 A HN 0.904 nan 8.150 nan 0.000 0.425 254 R N 0.060 120.546 120.500 -0.023 0.000 2.694 254 R HA 0.274 4.613 4.340 -0.000 0.000 0.268 254 R C 1.239 177.538 176.300 -0.002 0.000 1.061 254 R CA 0.532 56.624 56.100 -0.012 0.000 1.133 254 R CB 0.716 31.007 30.300 -0.015 0.000 1.020 254 R HN 0.760 nan 8.270 nan 0.000 0.475 255 S N 1.475 117.177 115.700 0.003 0.000 2.377 255 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 255 S C 0.800 175.405 174.600 0.008 0.000 1.030 255 S CA 0.588 58.794 58.200 0.010 0.000 0.970 255 S CB 0.249 63.457 63.200 0.013 0.000 0.830 255 S HN 0.507 nan 8.310 nan 0.000 0.473 256 M N 0.853 120.455 119.600 0.003 0.000 2.205 256 M HA 0.486 4.966 4.480 -0.000 0.000 0.344 256 M C 0.522 176.823 176.300 0.002 0.000 1.085 256 M CA 0.296 55.598 55.300 0.003 0.000 1.001 256 M CB 1.021 33.621 32.600 -0.000 0.000 1.626 256 M HN 0.386 nan 8.290 nan 0.000 0.442 257 G N 3.206 112.010 108.800 0.006 0.000 2.305 257 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 257 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 257 G C 0.500 175.403 174.900 0.005 0.000 1.036 257 G CA 0.416 45.520 45.100 0.006 0.000 0.887 257 G HN 1.105 nan 8.290 nan 0.000 0.505 258 G N -0.611 108.193 108.800 0.007 0.000 2.813 258 G HA2 0.267 4.227 3.960 -0.000 0.000 0.209 258 G HA3 0.267 4.227 3.960 -0.000 0.000 0.209 258 G C 0.978 175.885 174.900 0.012 0.000 1.150 258 G CA 0.683 45.785 45.100 0.003 0.000 0.785 258 G HN 1.013 nan 8.290 nan 0.000 0.535 259 K N 0.081 120.496 120.400 0.024 0.000 3.160 259 K HA -0.197 4.123 4.320 -0.000 0.000 0.280 259 K C 1.670 178.308 176.600 0.063 0.000 1.154 259 K CA 0.824 57.135 56.287 0.041 0.000 0.822 259 K CB -0.873 31.649 32.500 0.036 0.000 1.239 259 K HN 0.622 nan 8.250 nan 0.000 0.489 260 E N 1.400 121.636 120.200 0.059 0.000 2.171 260 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 260 E C 1.210 177.895 176.600 0.140 0.000 0.997 260 E CA 2.252 58.702 56.400 0.084 0.000 0.810 260 E CB -0.171 29.561 29.700 0.054 0.000 0.738 260 E HN 0.628 nan 8.360 nan 0.000 0.467 261 D N 1.646 122.121 120.400 0.126 0.000 2.123 261 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 261 D C 2.395 178.806 176.300 0.185 0.000 0.976 261 D CA 0.820 54.921 54.000 0.168 0.000 0.831 261 D CB -0.802 40.069 40.800 0.119 0.000 0.974 261 D HN 0.312 nan 8.370 nan 0.000 0.469 262 L N -0.029 121.271 121.223 0.129 0.000 2.093 262 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 262 L C 2.810 179.758 176.870 0.129 0.000 1.085 262 L CA 0.575 55.479 54.840 0.106 0.000 0.755 262 L CB -0.342 41.763 42.059 0.077 0.000 0.904 262 L HN -0.049 nan 8.230 nan 0.000 0.435 263 I N -0.841 119.826 120.570 0.161 0.000 2.226 263 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 263 I C 2.471 178.724 176.117 0.227 0.000 1.100 263 I CA 1.653 63.077 61.300 0.206 0.000 1.374 263 I CB -0.377 37.730 38.000 0.179 0.000 1.057 263 I HN 0.510 nan 8.210 nan 0.000 0.413 264 W N 2.214 123.559 121.300 0.074 0.000 2.381 264 W HA -0.213 4.447 4.660 -0.000 0.000 0.301 264 W C 2.279 178.845 176.519 0.078 0.000 1.205 264 W CA 1.663 59.047 57.345 0.064 0.000 1.285 264 W CB -0.121 29.377 29.460 0.063 0.000 1.133 264 W HN 0.219 nan 8.180 nan 0.000 0.521 265 E N 0.790 120.937 120.200 -0.087 0.000 2.085 265 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 265 E C 2.320 178.827 176.600 -0.156 0.000 0.994 265 E CA 1.647 57.942 56.400 -0.175 0.000 0.801 265 E CB -0.446 29.254 29.700 -0.000 0.000 0.743 265 E HN 0.259 nan 8.360 nan 0.000 0.453 266 L N 0.847 122.044 121.223 -0.042 0.000 1.994 266 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 266 L C 2.225 179.101 176.870 0.008 0.000 1.071 266 L CA 1.639 56.490 54.840 0.018 0.000 0.745 266 L CB -0.417 41.703 42.059 0.101 0.000 0.892 266 L HN 0.203 nan 8.230 nan 0.000 0.431 267 L N -0.380 120.798 121.223 -0.075 0.000 2.141 267 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 267 L C 2.317 179.072 176.870 -0.192 0.000 1.094 267 L CA 1.335 56.055 54.840 -0.201 0.000 0.763 267 L CB -0.775 40.935 42.059 -0.580 0.000 0.908 267 L HN 0.429 nan 8.230 nan 0.000 0.437 268 N N 0.090 118.468 118.700 -0.536 0.000 2.142 268 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 268 N C 1.910 177.291 175.510 -0.214 0.000 1.023 268 N CA 1.312 54.008 53.050 -0.589 0.000 0.852 268 N CB 0.071 37.868 38.487 -1.151 0.000 0.998 268 N HN 0.293 nan 8.380 nan 0.000 0.424 269 Q N -0.735 118.978 119.800 -0.145 0.000 2.172 269 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 269 Q C 1.955 178.024 176.000 0.115 0.000 0.964 269 Q CA 1.144 56.941 55.803 -0.011 0.000 0.855 269 Q CB -0.083 28.684 28.738 0.049 0.000 0.918 269 Q HN 0.471 nan 8.270 nan 0.000 0.444 270 A N 1.782 124.702 122.820 0.168 0.000 1.898 270 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 270 A C 2.079 179.787 177.584 0.208 0.000 1.181 270 A CA 1.658 53.893 52.037 0.330 0.000 0.620 270 A CB -0.561 18.699 19.000 0.433 0.000 0.819 270 A HN 0.514 nan 8.150 nan 0.000 0.442 271 Q N -0.555 119.332 119.800 0.145 0.000 2.224 271 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 271 Q C 1.518 177.525 176.000 0.012 0.000 0.970 271 Q CA 1.474 57.334 55.803 0.094 0.000 0.865 271 Q CB -0.343 28.492 28.738 0.163 0.000 0.922 271 Q HN 0.736 nan 8.270 nan 0.000 0.445 272 E N 0.337 120.507 120.200 -0.051 0.000 2.072 272 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 272 E C 1.725 178.167 176.600 -0.263 0.000 0.982 272 E CA 1.229 57.534 56.400 -0.159 0.000 0.803 272 E CB -0.038 29.521 29.700 -0.235 0.000 0.755 272 E HN 0.625 nan 8.360 nan 0.000 0.453 273 H N -1.129 117.763 119.070 -0.297 0.000 2.343 273 H HA -0.007 4.549 4.556 -0.000 0.000 0.303 273 H C 0.715 175.579 175.328 -0.772 0.000 1.068 273 H CA 1.100 56.748 56.048 -0.666 0.000 1.359 273 H CB 0.254 29.336 29.762 -1.134 0.000 1.402 273 H HN 0.068 nan 8.280 nan 0.000 0.515 274 F N -0.186 119.854 119.950 0.150 0.000 2.735 274 F HA 0.326 4.852 4.527 -0.000 0.000 0.308 274 F C 1.336 177.044 175.800 -0.153 0.000 1.112 274 F CA -0.225 57.791 58.000 0.025 0.000 1.235 274 F CB 0.075 39.168 39.000 0.155 0.000 1.027 274 F HN 0.045 nan 8.300 nan 0.000 0.528 275 G N 0.100 108.905 108.800 0.007 0.000 2.486 275 G HA2 0.151 4.111 3.960 -0.000 0.000 0.272 275 G HA3 0.151 4.111 3.960 -0.000 0.000 0.272 275 G C -0.400 174.519 174.900 0.032 0.000 1.426 275 G CA -0.626 44.491 45.100 0.029 0.000 1.058 275 G HN 0.020 nan 8.290 nan 0.000 0.531 276 K N 0.811 121.244 120.400 0.054 0.000 2.430 276 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 276 K C 0.346 176.921 176.600 -0.042 0.000 1.063 276 K CA 0.735 56.989 56.287 -0.055 0.000 1.071 276 K CB -0.093 32.285 32.500 -0.204 0.000 0.899 276 K HN 0.534 nan 8.250 nan 0.000 0.473 277 D N 2.535 122.906 120.400 -0.048 0.000 3.077 277 D HA -0.221 4.419 4.640 -0.000 0.000 0.217 277 D C 0.394 176.684 176.300 -0.017 0.000 1.162 277 D CA 0.684 54.666 54.000 -0.031 0.000 0.943 277 D CB -0.062 40.725 40.800 -0.023 0.000 1.122 277 D HN 0.516 nan 8.370 nan 0.000 0.413 278 K N 0.190 120.582 120.400 -0.014 0.000 2.098 278 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 278 K C 1.190 177.799 176.600 0.015 0.000 1.051 278 K CA 0.578 56.858 56.287 -0.012 0.000 0.957 278 K CB 0.204 32.684 32.500 -0.035 0.000 0.738 278 K HN 0.158 nan 8.250 nan 0.000 0.447 279 S N 0.173 115.908 115.700 0.058 0.000 2.542 279 S HA 0.338 4.808 4.470 -0.000 0.000 0.293 279 S C 0.241 174.890 174.600 0.081 0.000 1.089 279 S CA -0.666 57.606 58.200 0.120 0.000 0.961 279 S CB 1.229 64.624 63.200 0.324 0.000 1.062 279 S HN -0.074 nan 8.310 nan 0.000 0.483 280 K N 2.267 122.718 120.400 0.085 0.000 2.404 280 K HA 0.176 4.495 4.320 -0.000 0.000 0.194 280 K C 0.450 177.093 176.600 0.072 0.000 1.023 280 K CA 0.468 56.787 56.287 0.054 0.000 1.094 280 K CB 0.267 32.796 32.500 0.049 0.000 0.841 280 K HN 0.536 nan 8.250 nan 0.000 0.523 281 E N -0.614 119.663 120.200 0.129 0.000 2.162 281 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 281 E C -0.303 176.271 176.600 -0.044 0.000 0.953 281 E CA 0.396 56.887 56.400 0.152 0.000 0.849 281 E CB 0.279 30.180 29.700 0.334 0.000 0.810 281 E HN 0.043 nan 8.360 nan 0.000 0.470 282 F N 0.156 119.932 119.950 -0.291 0.000 2.619 282 F HA 0.474 5.001 4.527 -0.000 0.000 0.308 282 F C -1.783 173.892 175.800 -0.208 0.000 1.097 282 F CA -0.837 56.842 58.000 -0.536 0.000 0.953 282 F CB 1.717 39.925 39.000 -1.321 0.000 1.287 282 F HN -0.324 nan 8.300 nan 0.000 0.446 283 Q N 4.837 123.886 119.800 -1.251 0.000 2.304 283 Q HA 0.462 4.802 4.340 -0.000 0.000 0.270 283 Q C 0.089 175.321 176.000 -1.281 0.000 1.035 283 Q CA -0.503 54.773 55.803 -0.878 0.000 0.781 283 Q CB 2.463 30.901 28.738 -0.499 0.000 1.261 283 Q HN 0.798 nan 8.270 nan 0.000 0.444 284 L N 0.897 121.540 121.223 -0.966 0.000 2.109 284 L HA 0.046 4.385 4.340 -0.000 0.000 0.207 284 L C 0.312 176.635 176.870 -0.913 0.000 1.086 284 L CA 1.042 55.253 54.840 -1.047 0.000 0.760 284 L CB 0.103 41.287 42.059 -1.458 0.000 0.910 284 L HN 0.669 nan 8.230 nan 0.000 0.437 285 F N -0.457 119.295 119.950 -0.330 0.000 2.730 285 F HA 0.226 4.753 4.527 -0.000 0.000 0.295 285 F C 0.746 176.410 175.800 -0.227 0.000 1.143 285 F CA -0.477 57.368 58.000 -0.258 0.000 1.367 285 F CB -0.385 38.406 39.000 -0.348 0.000 0.970 285 F HN -0.028 nan 8.300 nan 0.000 0.514 286 S N -1.817 113.789 115.700 -0.157 0.000 2.627 286 S HA 0.734 5.204 4.470 -0.000 0.000 0.268 286 S C -0.842 173.642 174.600 -0.194 0.000 1.130 286 S CA -0.741 57.374 58.200 -0.142 0.000 0.819 286 S CB 1.896 65.008 63.200 -0.147 0.000 1.100 286 S HN 0.037 nan 8.310 nan 0.000 0.465 287 S N 0.548 116.163 115.700 -0.141 0.000 2.578 287 S HA 0.591 5.061 4.470 -0.000 0.000 0.285 287 S C -2.612 171.889 174.600 -0.164 0.000 1.126 287 S CA -0.800 57.320 58.200 -0.132 0.000 0.878 287 S CB 1.681 64.877 63.200 -0.006 0.000 1.091 287 S HN 0.644 nan 8.310 nan 0.000 0.450 288 P HA 0.047 nan 4.420 nan 0.000 0.233 288 P C 0.521 177.591 177.300 -0.384 0.000 1.167 288 P CA 0.744 63.631 63.100 -0.355 0.000 0.770 288 P CB -0.174 31.269 31.700 -0.429 0.000 0.837 289 H N -0.900 118.186 119.070 0.026 0.000 2.553 289 H HA 0.419 4.975 4.556 -0.000 0.000 0.265 289 H C 1.371 176.693 175.328 -0.011 0.000 0.964 289 H CA 0.991 57.075 56.048 0.060 0.000 1.156 289 H CB 0.704 30.540 29.762 0.123 0.000 1.411 289 H HN 0.208 nan 8.280 nan 0.000 0.558 290 G N 0.353 109.164 108.800 0.019 0.000 2.359 290 G HA2 0.117 4.077 3.960 -0.000 0.000 0.293 290 G HA3 0.117 4.077 3.960 -0.000 0.000 0.293 290 G C -1.545 173.350 174.900 -0.008 0.000 1.300 290 G CA -1.076 44.002 45.100 -0.037 0.000 0.888 290 G HN 0.009 nan 8.290 nan 0.000 0.541 291 K N 0.471 120.871 120.400 0.001 0.000 2.156 291 K HA 0.531 4.851 4.320 -0.000 0.000 0.254 291 K C -0.738 175.902 176.600 0.067 0.000 0.950 291 K CA -0.603 55.693 56.287 0.014 0.000 0.849 291 K CB 1.526 34.022 32.500 -0.007 0.000 1.100 291 K HN 0.529 nan 8.250 nan 0.000 0.434 292 D N 1.257 121.697 120.400 0.067 0.000 2.772 292 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 292 D C -0.588 175.808 176.300 0.159 0.000 1.143 292 D CA 0.900 54.976 54.000 0.127 0.000 0.700 292 D CB -1.256 39.654 40.800 0.183 0.000 1.076 292 D HN 0.394 nan 8.370 nan 0.000 0.430 293 L N 0.247 121.543 121.223 0.121 0.000 2.281 293 L HA 0.327 4.667 4.340 -0.000 0.000 0.285 293 L C 2.009 178.898 176.870 0.032 0.000 1.074 293 L CA -0.560 54.347 54.840 0.112 0.000 0.817 293 L CB 0.800 42.928 42.059 0.116 0.000 1.168 293 L HN 0.140 nan 8.230 nan 0.000 0.434 294 L N 1.402 122.613 121.223 -0.020 0.000 3.271 294 L HA -0.334 4.006 4.340 -0.000 0.000 0.385 294 L C -0.347 176.174 176.870 -0.581 0.000 0.696 294 L CA 1.454 56.100 54.840 -0.324 0.000 3.118 294 L CB -1.137 40.555 42.059 -0.613 0.000 0.639 294 L HN 0.423 nan 8.230 nan 0.000 0.752 295 F N -0.873 119.202 119.950 0.207 0.000 2.629 295 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 295 F C 0.349 176.275 175.800 0.210 0.000 1.081 295 F CA -0.989 57.180 58.000 0.282 0.000 0.954 295 F CB 1.140 40.331 39.000 0.318 0.000 1.337 295 F HN -0.266 nan 8.300 nan 0.000 0.474 296 K N 0.698 121.320 120.400 0.369 0.000 2.270 296 K HA 0.117 4.437 4.320 -0.000 0.000 0.276 296 K C -0.124 176.534 176.600 0.096 0.000 1.023 296 K CA -0.267 56.090 56.287 0.117 0.000 0.955 296 K CB 0.710 33.147 32.500 -0.104 0.000 0.975 296 K HN 0.511 nan 8.250 nan 0.000 0.471 297 D N 0.506 120.899 120.400 -0.013 0.000 2.218 297 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 297 D C 1.674 177.888 176.300 -0.144 0.000 0.976 297 D CA 1.352 55.324 54.000 -0.047 0.000 0.853 297 D CB 0.012 40.756 40.800 -0.092 0.000 0.939 297 D HN 0.542 nan 8.370 nan 0.000 0.481 298 S N -0.335 115.243 115.700 -0.204 0.000 2.515 298 S HA 0.143 4.612 4.470 -0.000 0.000 0.231 298 S C 1.115 175.677 174.600 -0.062 0.000 0.987 298 S CA 0.104 58.185 58.200 -0.199 0.000 0.936 298 S CB -0.171 62.798 63.200 -0.385 0.000 0.766 298 S HN 0.211 nan 8.310 nan 0.000 0.528 299 A N 1.232 123.926 122.820 -0.211 0.000 2.462 299 A HA 0.348 4.668 4.320 -0.000 0.000 0.243 299 A C 0.766 177.565 177.584 -1.309 0.000 1.076 299 A CA -0.190 51.418 52.037 -0.716 0.000 0.773 299 A CB 0.012 18.477 19.000 -0.892 0.000 1.010 299 A HN 0.602 nan 8.150 nan 0.000 0.493 300 H N 0.841 119.056 119.070 -1.424 0.000 2.874 300 H HA 0.310 4.866 4.556 -0.000 0.000 0.264 300 H C 0.988 175.376 175.328 -1.566 0.000 1.007 300 H CA 0.896 56.197 56.048 -1.245 0.000 1.207 300 H CB 1.020 30.391 29.762 -0.652 0.000 1.487 300 H HN 0.939 nan 8.280 nan 0.000 0.505 301 G N -0.003 107.539 108.800 -2.096 0.000 2.335 301 G HA2 0.286 4.245 3.960 -0.000 0.000 0.291 301 G HA3 0.286 4.245 3.960 -0.000 0.000 0.291 301 G C -2.051 172.129 174.900 -1.201 0.000 1.261 301 G CA -0.775 43.465 45.100 -1.433 0.000 0.871 301 G HN -0.000 nan 8.290 nan 0.000 0.491 302 F N -0.397 119.617 119.950 0.107 0.000 2.577 302 F HA 0.833 5.360 4.527 -0.000 0.000 0.318 302 F C 0.072 176.241 175.800 0.615 0.000 1.065 302 F CA -0.891 57.320 58.000 0.353 0.000 0.929 302 F CB 2.349 41.567 39.000 0.363 0.000 1.237 302 F HN 0.290 nan 8.300 nan 0.000 0.468 303 L N 2.051 123.686 121.223 0.687 0.000 2.410 303 L HA 0.438 4.778 4.340 -0.000 0.000 0.270 303 L C -0.368 176.553 176.870 0.085 0.000 0.983 303 L CA -0.944 54.107 54.840 0.351 0.000 0.822 303 L CB 2.272 44.470 42.059 0.231 0.000 1.285 303 L HN 0.545 nan 8.230 nan 0.000 0.409 304 K N 2.028 122.154 120.400 -0.457 0.000 2.368 304 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 304 K C -0.633 175.812 176.600 -0.258 0.000 1.035 304 K CA -0.425 55.468 56.287 -0.656 0.000 0.973 304 K CB 1.064 32.762 32.500 -1.336 0.000 0.957 304 K HN 0.325 nan 8.250 nan 0.000 0.474 305 V N 7.197 127.023 119.914 -0.147 0.000 2.614 305 V HA 0.094 4.213 4.120 -0.000 0.000 0.291 305 V C -1.922 174.127 176.094 -0.074 0.000 1.049 305 V CA -1.536 60.728 62.300 -0.061 0.000 1.038 305 V CB 0.784 32.538 31.823 -0.116 0.000 0.980 305 V HN 0.845 nan 8.190 nan 0.000 0.481 306 P HA 0.057 nan 4.420 nan 0.000 0.267 306 P C -2.416 174.871 177.300 -0.022 0.000 1.195 306 P CA -0.635 62.450 63.100 -0.025 0.000 0.773 306 P CB -0.269 31.439 31.700 0.014 0.000 0.837 307 P HA -0.029 nan 4.420 nan 0.000 0.262 307 P C 0.008 177.312 177.300 0.006 0.000 1.182 307 P CA 0.354 63.447 63.100 -0.012 0.000 0.761 307 P CB 0.358 32.052 31.700 -0.010 0.000 0.795 308 R N -1.105 119.400 120.500 0.009 0.000 4.000 308 R HA -0.210 4.130 4.340 -0.000 0.000 0.348 308 R C 0.788 177.108 176.300 0.033 0.000 1.204 308 R CA 0.668 56.781 56.100 0.021 0.000 0.987 308 R CB -2.133 28.181 30.300 0.023 0.000 1.446 308 R HN 0.546 nan 8.270 nan 0.000 0.555 309 M N 2.671 122.291 119.600 0.033 0.000 2.238 309 M HA 0.011 4.491 4.480 -0.000 0.000 0.350 309 M C 0.653 176.989 176.300 0.060 0.000 1.321 309 M CA 0.416 55.750 55.300 0.057 0.000 1.097 309 M CB 0.430 33.078 32.600 0.081 0.000 1.713 309 M HN 0.109 nan 8.290 nan 0.000 0.455 310 D N 3.842 124.287 120.400 0.075 0.000 2.388 310 D HA 0.269 4.909 4.640 -0.000 0.000 0.254 310 D C 0.537 176.868 176.300 0.052 0.000 1.111 310 D CA -0.209 53.836 54.000 0.075 0.000 0.993 310 D CB 0.953 41.812 40.800 0.100 0.000 1.118 310 D HN 0.698 nan 8.370 nan 0.000 0.502 311 A N 0.967 123.772 122.820 -0.025 0.000 1.883 311 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 311 A C 2.151 179.701 177.584 -0.057 0.000 1.186 311 A CA 1.839 53.859 52.037 -0.028 0.000 0.624 311 A CB -0.707 18.209 19.000 -0.139 0.000 0.822 311 A HN 0.686 nan 8.150 nan 0.000 0.444 312 K N -1.334 118.873 120.400 -0.322 0.000 2.009 312 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 312 K C 2.181 178.792 176.600 0.018 0.000 1.049 312 K CA 1.840 58.037 56.287 -0.150 0.000 0.929 312 K CB -0.239 32.148 32.500 -0.187 0.000 0.714 312 K HN 0.393 nan 8.250 nan 0.000 0.440 313 M N -0.654 118.974 119.600 0.046 0.000 2.132 313 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 313 M C 2.163 178.527 176.300 0.106 0.000 1.065 313 M CA 1.453 56.802 55.300 0.083 0.000 1.122 313 M CB -1.012 31.638 32.600 0.082 0.000 1.365 313 M HN 0.176 nan 8.290 nan 0.000 0.411 314 Y N 1.583 121.900 120.300 0.029 0.000 2.145 314 Y HA -0.180 4.369 4.550 -0.000 0.000 0.286 314 Y C 2.128 178.069 175.900 0.068 0.000 1.145 314 Y CA 1.724 59.853 58.100 0.048 0.000 1.148 314 Y CB -0.551 37.941 38.460 0.053 0.000 0.981 314 Y HN 0.091 nan 8.280 nan 0.000 0.507 315 L N -0.043 121.158 121.223 -0.036 0.000 2.141 315 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 315 L C 1.159 178.001 176.870 -0.047 0.000 1.094 315 L CA 0.800 55.598 54.840 -0.069 0.000 0.763 315 L CB -1.174 41.011 42.059 0.209 0.000 0.908 315 L HN 0.518 nan 8.230 nan 0.000 0.437 316 G N -2.244 106.558 108.800 0.004 0.000 2.712 316 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.686 316 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.686 316 G C -0.272 174.677 174.900 0.083 0.000 1.181 316 G CA -0.166 44.957 45.100 0.038 0.000 0.762 316 G HN 0.041 nan 8.290 nan 0.000 0.641 317 Y N 0.390 120.688 120.300 -0.004 0.000 2.207 317 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 317 Y C 2.662 178.551 175.900 -0.019 0.000 1.156 317 Y CA 2.904 60.999 58.100 -0.009 0.000 1.182 317 Y CB 0.082 38.535 38.460 -0.012 0.000 0.979 317 Y HN 0.857 nan 8.280 nan 0.000 0.521 318 E N -1.331 118.915 120.200 0.077 0.000 2.031 318 E HA -0.303 4.046 4.350 -0.000 0.000 0.193 318 E C 2.042 178.615 176.600 -0.046 0.000 0.994 318 E CA 1.518 57.927 56.400 0.014 0.000 0.800 318 E CB -0.548 29.180 29.700 0.047 0.000 0.752 318 E HN 0.586 nan 8.360 nan 0.000 0.447 319 Y N 0.481 120.705 120.300 -0.127 0.000 2.200 319 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 319 Y C 2.016 177.785 175.900 -0.219 0.000 1.137 319 Y CA 1.160 59.172 58.100 -0.147 0.000 1.163 319 Y CB -0.258 38.133 38.460 -0.114 0.000 0.988 319 Y HN -0.077 nan 8.280 nan 0.000 0.518 320 V N -0.664 119.079 119.914 -0.285 0.000 2.343 320 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 320 V C 2.231 178.021 176.094 -0.508 0.000 1.051 320 V CA 2.452 64.495 62.300 -0.427 0.000 1.036 320 V CB -1.129 30.553 31.823 -0.234 0.000 0.654 320 V HN 0.431 nan 8.190 nan 0.000 0.451 321 T N 0.223 114.478 114.554 -0.499 0.000 2.867 321 T HA -0.092 4.257 4.350 -0.000 0.000 0.268 321 T C 2.037 176.526 174.700 -0.353 0.000 1.057 321 T CA 1.386 63.215 62.100 -0.451 0.000 1.136 321 T CB -0.329 68.269 68.868 -0.450 0.000 0.874 321 T HN 0.571 nan 8.240 nan 0.000 0.466 322 A N 1.218 123.819 122.820 -0.366 0.000 1.898 322 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 322 A C 2.249 179.584 177.584 -0.415 0.000 1.181 322 A CA 1.076 52.910 52.037 -0.339 0.000 0.620 322 A CB -0.645 18.172 19.000 -0.304 0.000 0.819 322 A HN 0.519 nan 8.150 nan 0.000 0.442 323 I N -1.163 119.055 120.570 -0.587 0.000 2.286 323 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 323 I C 2.712 178.588 176.117 -0.402 0.000 1.104 323 I CA 1.035 61.997 61.300 -0.563 0.000 1.397 323 I CB -0.336 37.136 38.000 -0.879 0.000 1.072 323 I HN 0.277 nan 8.210 nan 0.000 0.417 324 R N 0.663 120.934 120.500 -0.382 0.000 2.115 324 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 324 R C 1.884 178.056 176.300 -0.214 0.000 1.111 324 R CA 1.210 57.169 56.100 -0.235 0.000 0.976 324 R CB -0.405 29.782 30.300 -0.188 0.000 0.870 324 R HN 0.514 nan 8.270 nan 0.000 0.445 325 N N 0.498 119.047 118.700 -0.252 0.000 2.270 325 N HA -0.132 4.607 4.740 -0.000 0.000 0.181 325 N C 1.701 177.001 175.510 -0.349 0.000 1.016 325 N CA 0.305 53.205 53.050 -0.251 0.000 0.870 325 N CB 0.057 38.407 38.487 -0.227 0.000 0.979 325 N HN 0.032 nan 8.380 nan 0.000 0.431 326 L N 1.874 122.890 121.223 -0.345 0.000 2.027 326 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 326 L C 2.075 178.729 176.870 -0.360 0.000 1.074 326 L CA 1.585 56.186 54.840 -0.399 0.000 0.745 326 L CB -0.206 41.697 42.059 -0.260 0.000 0.898 326 L HN 0.045 nan 8.230 nan 0.000 0.433 327 R N -0.761 119.612 120.500 -0.212 0.000 2.075 327 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 327 R C 1.987 178.219 176.300 -0.112 0.000 1.114 327 R CA 1.415 57.450 56.100 -0.109 0.000 0.972 327 R CB -0.361 29.913 30.300 -0.043 0.000 0.869 327 R HN 0.487 nan 8.270 nan 0.000 0.437 328 E N 0.647 120.764 120.200 -0.138 0.000 2.132 328 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 328 E C 1.209 177.735 176.600 -0.123 0.000 0.951 328 E CA 0.277 56.620 56.400 -0.095 0.000 0.843 328 E CB -0.209 29.450 29.700 -0.069 0.000 0.807 328 E HN 0.225 nan 8.360 nan 0.000 0.467 329 G N 1.073 109.754 108.800 -0.197 0.000 2.902 329 G HA2 0.107 4.067 3.960 -0.000 0.000 0.240 329 G HA3 0.107 4.067 3.960 -0.000 0.000 0.240 329 G C -0.059 174.768 174.900 -0.122 0.000 1.244 329 G CA 0.387 45.377 45.100 -0.183 0.000 0.862 329 G HN 0.084 nan 8.290 nan 0.000 0.603 330 T N -1.454 113.110 114.554 0.017 0.000 2.711 330 T HA 0.473 4.823 4.350 -0.000 0.000 0.302 330 T C -0.402 174.379 174.700 0.136 0.000 1.373 330 T CA -0.290 61.922 62.100 0.186 0.000 1.000 330 T CB 0.921 69.856 68.868 0.112 0.000 1.483 330 T HN 0.933 nan 8.240 nan 0.000 0.499 331 c N 0.000 118.669 118.600 0.115 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.362 56.329 0.055 0.000 1.963 331 c CB 0.000 42.526 42.510 0.027 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568