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 1oqg_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL EAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE 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 0.000 176.309 176.300 0.014 0.000 2.045 3 D CA 0.000 54.010 54.000 0.016 0.000 0.868 3 D CB 0.000 40.811 40.800 0.018 0.000 0.688 4 K N 0.010 120.415 120.400 0.008 0.000 1.786 4 K HA -0.161 4.159 4.320 -0.000 0.000 0.615 4 K C -0.060 176.541 176.600 0.003 0.000 1.705 4 K CA 0.878 57.168 56.287 0.007 0.000 1.113 4 K CB -1.178 31.331 32.500 0.014 0.000 1.859 4 K HN 0.181 nan 8.250 nan 0.000 0.668 5 T N 0.722 115.277 114.554 0.003 0.000 2.823 5 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 5 T C -0.409 174.305 174.700 0.022 0.000 0.998 5 T CA -0.769 61.332 62.100 0.001 0.000 0.994 5 T CB 1.608 70.471 68.868 -0.009 0.000 0.960 5 T HN 0.248 nan 8.240 nan 0.000 0.448 6 V N 4.302 124.242 119.914 0.043 0.000 2.350 6 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 6 V C 0.424 176.583 176.094 0.107 0.000 1.028 6 V CA -0.806 61.547 62.300 0.089 0.000 0.860 6 V CB 0.911 32.839 31.823 0.174 0.000 0.990 6 V HN 0.709 nan 8.190 nan 0.000 0.453 7 R N 4.765 125.302 120.500 0.062 0.000 2.272 7 R HA 0.157 4.496 4.340 -0.000 0.000 0.334 7 R C -0.404 175.933 176.300 0.062 0.000 1.117 7 R CA -0.235 55.901 56.100 0.060 0.000 0.966 7 R CB 0.609 30.916 30.300 0.011 0.000 1.049 7 R HN 0.693 nan 8.270 nan 0.000 0.477 8 W N 4.113 125.432 121.300 0.032 0.000 2.261 8 W HA 0.163 4.823 4.660 -0.000 0.000 0.323 8 W C -0.412 176.131 176.519 0.040 0.000 1.243 8 W CA -0.937 56.445 57.345 0.062 0.000 1.210 8 W CB 1.361 30.893 29.460 0.120 0.000 1.149 8 W HN 0.412 nan 8.180 nan 0.000 0.562 9 c N 6.253 124.757 118.600 -0.159 0.000 2.246 9 c HA 0.706 5.276 4.570 -0.000 0.000 0.329 9 c C 0.328 174.534 174.090 0.192 0.000 1.221 9 c CA -0.341 55.996 56.329 0.013 0.000 1.697 9 c CB -1.119 41.337 42.510 -0.090 0.000 2.312 9 c HN 0.565 nan 8.230 nan 0.000 0.509 10 A N 5.398 128.335 122.820 0.196 0.000 2.301 10 A HA 0.668 4.987 4.320 -0.000 0.000 0.312 10 A C -0.504 177.137 177.584 0.094 0.000 1.182 10 A CA -0.319 51.824 52.037 0.177 0.000 0.826 10 A CB 0.764 19.851 19.000 0.144 0.000 1.134 10 A HN 0.793 nan 8.150 nan 0.000 0.501 11 V N 2.981 122.949 119.914 0.090 0.000 2.318 11 V HA 0.541 4.661 4.120 -0.000 0.000 0.271 11 V C 0.623 176.724 176.094 0.012 0.000 1.030 11 V CA 0.837 63.163 62.300 0.042 0.000 0.844 11 V CB -0.351 31.504 31.823 0.054 0.000 1.015 11 V HN 1.437 nan 8.190 nan 0.000 0.460 12 S N 3.385 119.073 115.700 -0.020 0.000 3.976 12 S HA -0.174 4.296 4.470 -0.000 0.000 0.652 12 S C 1.186 175.748 174.600 -0.063 0.000 1.522 12 S CA 0.698 58.866 58.200 -0.052 0.000 1.667 12 S CB -0.345 62.815 63.200 -0.066 0.000 0.332 12 S HN 1.055 nan 8.310 nan 0.000 1.594 13 E N 0.467 120.580 120.200 -0.146 0.000 2.077 13 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 13 E C 1.569 178.063 176.600 -0.177 0.000 0.989 13 E CA 2.709 58.995 56.400 -0.191 0.000 0.800 13 E CB -0.406 29.134 29.700 -0.266 0.000 0.746 13 E HN 0.719 nan 8.360 nan 0.000 0.452 14 H N -0.055 119.010 119.070 -0.007 0.000 2.321 14 H HA -0.014 4.541 4.556 -0.000 0.000 0.300 14 H C 2.013 177.349 175.328 0.014 0.000 1.087 14 H CA 1.596 57.651 56.048 0.012 0.000 1.319 14 H CB 0.056 29.856 29.762 0.063 0.000 1.379 14 H HN 0.248 nan 8.280 nan 0.000 0.501 15 E N 0.444 120.732 120.200 0.147 0.000 2.150 15 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 15 E C 2.468 179.106 176.600 0.064 0.000 0.985 15 E CA 0.618 57.080 56.400 0.103 0.000 0.814 15 E CB -0.072 29.691 29.700 0.105 0.000 0.752 15 E HN 0.507 nan 8.360 nan 0.000 0.466 16 A N 1.043 123.879 122.820 0.028 0.000 1.902 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 16 A C 2.383 179.955 177.584 -0.019 0.000 1.181 16 A CA 1.812 53.854 52.037 0.009 0.000 0.623 16 A CB -0.789 18.197 19.000 -0.022 0.000 0.818 16 A HN 0.157 nan 8.150 nan 0.000 0.443 17 T N -0.492 114.018 114.554 -0.073 0.000 2.746 17 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 17 T C 1.981 176.638 174.700 -0.071 0.000 1.039 17 T CA 1.670 63.674 62.100 -0.160 0.000 1.142 17 T CB -0.155 68.465 68.868 -0.413 0.000 0.866 17 T HN 0.599 nan 8.240 nan 0.000 0.444 18 K N 0.142 120.561 120.400 0.032 0.000 2.148 18 K HA -0.075 4.244 4.320 -0.000 0.000 0.204 18 K C 2.607 179.310 176.600 0.171 0.000 1.050 18 K CA 0.990 57.391 56.287 0.189 0.000 0.942 18 K CB -0.442 32.173 32.500 0.192 0.000 0.724 18 K HN 0.347 nan 8.250 nan 0.000 0.446 19 c N 1.029 119.691 118.600 0.104 0.000 2.446 19 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 19 c C 2.778 176.909 174.090 0.067 0.000 1.275 19 c CA 1.298 57.704 56.329 0.129 0.000 1.727 19 c CB -0.559 42.023 42.510 0.121 0.000 2.010 19 c HN 0.610 nan 8.230 nan 0.000 0.486 20 Q N 1.035 120.840 119.800 0.008 0.000 2.124 20 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 20 Q C 2.276 178.213 176.000 -0.104 0.000 0.977 20 Q CA 2.520 58.293 55.803 -0.051 0.000 0.850 20 Q CB -0.401 28.304 28.738 -0.055 0.000 0.901 20 Q HN 0.677 nan 8.270 nan 0.000 0.429 21 S N -0.011 115.644 115.700 -0.076 0.000 2.368 21 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 21 S C 1.387 175.677 174.600 -0.516 0.000 1.030 21 S CA 0.983 59.086 58.200 -0.160 0.000 0.999 21 S CB -0.563 62.686 63.200 0.081 0.000 0.844 21 S HN 0.522 nan 8.310 nan 0.000 0.459 22 F N 3.085 122.576 119.950 -0.766 0.000 2.069 22 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 22 F C 2.366 177.878 175.800 -0.481 0.000 1.113 22 F CA 1.605 59.092 58.000 -0.855 0.000 1.214 22 F CB -0.882 37.947 39.000 -0.285 0.000 0.978 22 F HN 0.061 nan 8.300 nan 0.000 0.474 23 R N 0.269 120.570 120.500 -0.332 0.000 2.094 23 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 23 R C 2.002 178.123 176.300 -0.299 0.000 1.137 23 R CA 2.251 58.140 56.100 -0.351 0.000 0.943 23 R CB -0.649 29.523 30.300 -0.213 0.000 0.850 23 R HN 0.242 nan 8.270 nan 0.000 0.433 24 D N -0.334 119.890 120.400 -0.295 0.000 2.092 24 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 24 D C 2.006 178.092 176.300 -0.357 0.000 0.994 24 D CA 1.277 55.087 54.000 -0.317 0.000 0.828 24 D CB -0.600 39.982 40.800 -0.364 0.000 0.963 24 D HN 0.430 nan 8.370 nan 0.000 0.450 25 H N -0.389 118.462 119.070 -0.364 0.000 2.387 25 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 25 H C 2.179 177.456 175.328 -0.084 0.000 1.090 25 H CA 0.764 56.618 56.048 -0.324 0.000 1.332 25 H CB 0.019 29.297 29.762 -0.807 0.000 1.386 25 H HN 0.127 nan 8.280 nan 0.000 0.516 26 M N 0.567 120.142 119.600 -0.040 0.000 2.175 26 M HA -0.129 4.350 4.480 -0.000 0.000 0.264 26 M C 2.257 178.525 176.300 -0.055 0.000 1.063 26 M CA 1.060 56.381 55.300 0.035 0.000 1.119 26 M CB -0.626 31.877 32.600 -0.162 0.000 1.377 26 M HN 0.154 nan 8.290 nan 0.000 0.415 27 K N 0.278 120.615 120.400 -0.105 0.000 2.148 27 K HA -0.105 4.214 4.320 -0.000 0.000 0.204 27 K C 1.963 178.526 176.600 -0.061 0.000 1.050 27 K CA 1.635 57.865 56.287 -0.094 0.000 0.942 27 K CB 0.109 32.541 32.500 -0.113 0.000 0.724 27 K HN 0.360 nan 8.250 nan 0.000 0.446 28 S N -0.232 115.444 115.700 -0.041 0.000 2.489 28 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 28 S C 1.837 176.450 174.600 0.022 0.000 0.995 28 S CA 0.852 59.048 58.200 -0.006 0.000 0.934 28 S CB 0.004 63.209 63.200 0.009 0.000 0.771 28 S HN 0.232 nan 8.310 nan 0.000 0.522 29 V N -2.194 117.723 119.914 0.005 0.000 3.151 29 V HA 0.518 4.638 4.120 -0.000 0.000 0.241 29 V C 0.595 176.604 176.094 -0.142 0.000 1.173 29 V CA -0.401 61.853 62.300 -0.076 0.000 1.154 29 V CB -0.679 30.995 31.823 -0.249 0.000 0.898 29 V HN 0.277 nan 8.190 nan 0.000 0.473 30 I N 3.843 124.316 120.570 -0.162 0.000 2.395 30 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 30 I C -1.902 174.183 176.117 -0.054 0.000 1.023 30 I CA -2.568 58.665 61.300 -0.111 0.000 1.350 30 I CB 1.021 38.954 38.000 -0.111 0.000 1.409 30 I HN 0.242 nan 8.210 nan 0.000 0.507 31 P HA 0.070 nan 4.420 nan 0.000 0.272 31 P C 0.353 177.640 177.300 -0.022 0.000 1.230 31 P CA -0.296 62.794 63.100 -0.017 0.000 0.788 31 P CB 0.448 32.146 31.700 -0.003 0.000 0.949 32 S N -1.379 114.310 115.700 -0.019 0.000 2.626 32 S HA -0.102 4.367 4.470 -0.000 0.000 0.245 32 S C 1.296 175.887 174.600 -0.015 0.000 0.973 32 S CA 1.348 59.535 58.200 -0.021 0.000 0.959 32 S CB -1.487 61.702 63.200 -0.018 0.000 0.762 32 S HN 0.655 nan 8.310 nan 0.000 0.539 33 D N 0.622 121.015 120.400 -0.011 0.000 2.423 33 D HA 0.443 5.083 4.640 -0.000 0.000 0.212 33 D C 1.036 177.334 176.300 -0.003 0.000 1.060 33 D CA 0.318 54.316 54.000 -0.004 0.000 0.872 33 D CB -0.416 40.385 40.800 0.002 0.000 1.012 33 D HN 0.627 nan 8.370 nan 0.000 0.503 34 G N 0.567 109.361 108.800 -0.009 0.000 2.525 34 G HA2 0.517 4.477 3.960 -0.000 0.000 0.287 34 G HA3 0.517 4.477 3.960 -0.000 0.000 0.287 34 G C -2.368 172.521 174.900 -0.018 0.000 1.350 34 G CA -0.585 44.510 45.100 -0.008 0.000 1.039 34 G HN 0.218 nan 8.290 nan 0.000 0.513 35 P HA 0.177 nan 4.420 nan 0.000 0.271 35 P C -0.375 176.888 177.300 -0.062 0.000 1.216 35 P CA 0.031 63.117 63.100 -0.024 0.000 0.776 35 P CB 1.329 33.023 31.700 -0.011 0.000 0.881 36 S N 1.248 116.906 115.700 -0.069 0.000 2.632 36 S HA 0.697 5.167 4.470 -0.000 0.000 0.289 36 S C -0.634 173.887 174.600 -0.132 0.000 1.115 36 S CA -0.776 57.354 58.200 -0.117 0.000 0.889 36 S CB 1.332 64.481 63.200 -0.086 0.000 1.116 36 S HN 0.223 nan 8.310 nan 0.000 0.486 37 V N 0.729 120.515 119.914 -0.213 0.000 2.604 37 V HA 0.886 5.006 4.120 -0.000 0.000 0.305 37 V C 0.129 176.160 176.094 -0.104 0.000 1.043 37 V CA -0.547 61.643 62.300 -0.183 0.000 0.888 37 V CB 1.321 32.862 31.823 -0.470 0.000 0.995 37 V HN 1.302 nan 8.190 nan 0.000 0.429 38 A N 2.583 125.400 122.820 -0.004 0.000 2.356 38 A HA 0.811 5.131 4.320 -0.000 0.000 0.323 38 A C -0.713 176.915 177.584 0.073 0.000 1.119 38 A CA -0.435 51.607 52.037 0.009 0.000 0.790 38 A CB 1.477 20.483 19.000 0.010 0.000 1.273 38 A HN 0.865 nan 8.150 nan 0.000 0.452 39 c N 1.195 119.828 118.600 0.055 0.000 2.345 39 c HA 0.657 5.227 4.570 -0.000 0.000 0.323 39 c C -0.151 173.976 174.090 0.062 0.000 1.276 39 c CA -0.592 55.794 56.329 0.094 0.000 1.543 39 c CB 0.468 43.022 42.510 0.073 0.000 2.211 39 c HN 0.569 nan 8.230 nan 0.000 0.493 40 V N 3.835 123.795 119.914 0.076 0.000 2.378 40 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 40 V C 0.035 176.152 176.094 0.038 0.000 1.016 40 V CA -0.485 61.836 62.300 0.036 0.000 0.840 40 V CB 1.344 33.176 31.823 0.015 0.000 0.994 40 V HN 0.818 nan 8.190 nan 0.000 0.431 41 K N 5.096 125.507 120.400 0.018 0.000 2.211 41 K HA 0.527 4.846 4.320 -0.000 0.000 0.275 41 K C -0.616 175.980 176.600 -0.007 0.000 1.024 41 K CA -0.636 55.658 56.287 0.011 0.000 0.887 41 K CB 0.709 33.207 32.500 -0.003 0.000 1.084 41 K HN 0.458 nan 8.250 nan 0.000 0.463 42 K N 1.842 122.237 120.400 -0.007 0.000 2.400 42 K HA 0.369 4.689 4.320 -0.000 0.000 0.246 42 K C 0.088 176.666 176.600 -0.036 0.000 0.995 42 K CA -0.620 55.651 56.287 -0.026 0.000 0.840 42 K CB 1.838 34.321 32.500 -0.028 0.000 1.293 42 K HN 0.626 nan 8.250 nan 0.000 0.445 43 A N 0.219 123.008 122.820 -0.052 0.000 2.123 43 A HA 0.041 4.360 4.320 -0.000 0.000 0.214 43 A C 0.760 178.298 177.584 -0.076 0.000 1.152 43 A CA 1.098 53.096 52.037 -0.064 0.000 0.728 43 A CB 0.143 19.105 19.000 -0.064 0.000 0.814 43 A HN 0.518 nan 8.150 nan 0.000 0.464 44 S N -2.765 112.891 115.700 -0.073 0.000 2.570 44 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 44 S C 0.532 175.095 174.600 -0.062 0.000 1.149 44 S CA -0.044 58.112 58.200 -0.072 0.000 0.837 44 S CB 0.330 63.449 63.200 -0.135 0.000 1.124 44 S HN 0.747 nan 8.310 nan 0.000 0.465 45 Y N 2.506 122.798 120.300 -0.012 0.000 2.333 45 Y HA 0.139 4.689 4.550 -0.000 0.000 0.290 45 Y C 1.465 177.364 175.900 -0.001 0.000 1.144 45 Y CA 1.249 59.355 58.100 0.011 0.000 1.228 45 Y CB -0.684 37.805 38.460 0.048 0.000 0.985 45 Y HN 0.519 nan 8.280 nan 0.000 0.542 46 L N 0.594 121.238 121.223 -0.965 0.000 2.083 46 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 46 L C 1.998 178.694 176.870 -0.291 0.000 1.083 46 L CA 1.531 55.955 54.840 -0.694 0.000 0.752 46 L CB -0.526 41.152 42.059 -0.634 0.000 0.899 46 L HN 0.258 nan 8.230 nan 0.000 0.433 47 D N -0.726 119.545 120.400 -0.215 0.000 2.178 47 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 47 D C 2.245 178.492 176.300 -0.087 0.000 0.974 47 D CA 1.142 55.068 54.000 -0.123 0.000 0.841 47 D CB -0.124 40.619 40.800 -0.095 0.000 0.953 47 D HN 0.397 nan 8.370 nan 0.000 0.478 48 c N 0.637 119.194 118.600 -0.070 0.000 2.446 48 c HA -0.017 4.553 4.570 -0.000 0.000 0.277 48 c C 2.879 176.942 174.090 -0.045 0.000 1.275 48 c CA -0.072 56.232 56.329 -0.042 0.000 1.727 48 c CB -0.832 41.678 42.510 -0.001 0.000 2.010 48 c HN 0.318 nan 8.230 nan 0.000 0.486 49 I N 0.486 121.035 120.570 -0.036 0.000 2.226 49 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 49 I C 2.852 178.942 176.117 -0.046 0.000 1.100 49 I CA 1.469 62.755 61.300 -0.023 0.000 1.374 49 I CB -0.580 37.420 38.000 -0.000 0.000 1.057 49 I HN 0.334 nan 8.210 nan 0.000 0.413 50 R N 1.270 121.731 120.500 -0.064 0.000 2.080 50 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 50 R C 2.417 178.686 176.300 -0.051 0.000 1.137 50 R CA 1.838 57.902 56.100 -0.060 0.000 0.943 50 R CB -0.344 29.915 30.300 -0.068 0.000 0.846 50 R HN 0.347 nan 8.270 nan 0.000 0.431 51 A N 1.097 123.885 122.820 -0.053 0.000 1.908 51 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 51 A C 2.198 179.753 177.584 -0.048 0.000 1.181 51 A CA 1.689 53.698 52.037 -0.048 0.000 0.627 51 A CB -0.572 18.399 19.000 -0.048 0.000 0.818 51 A HN 0.413 nan 8.150 nan 0.000 0.445 52 I N -0.476 120.061 120.570 -0.055 0.000 2.252 52 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 52 I C 2.924 179.015 176.117 -0.043 0.000 1.102 52 I CA 1.011 62.276 61.300 -0.057 0.000 1.385 52 I CB -0.342 37.615 38.000 -0.071 0.000 1.064 52 I HN 0.356 nan 8.210 nan 0.000 0.414 53 A N 0.655 123.452 122.820 -0.040 0.000 1.969 53 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 53 A C 2.285 179.849 177.584 -0.033 0.000 1.169 53 A CA 1.566 53.582 52.037 -0.035 0.000 0.635 53 A CB -0.556 18.421 19.000 -0.038 0.000 0.810 53 A HN 0.420 nan 8.150 nan 0.000 0.445 54 A N -0.972 121.828 122.820 -0.035 0.000 2.278 54 A HA 0.285 4.604 4.320 -0.000 0.000 0.212 54 A C 0.872 178.439 177.584 -0.028 0.000 1.213 54 A CA 0.647 52.665 52.037 -0.031 0.000 0.840 54 A CB -0.677 18.304 19.000 -0.033 0.000 0.866 54 A HN 0.750 nan 8.150 nan 0.000 0.489 55 N N -0.189 118.494 118.700 -0.029 0.000 2.740 55 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 55 N C 0.254 175.748 175.510 -0.025 0.000 1.062 55 N CA 1.465 54.500 53.050 -0.025 0.000 0.704 55 N CB -1.484 36.991 38.487 -0.019 0.000 0.968 55 N HN 0.722 nan 8.380 nan 0.000 0.547 56 E N -1.670 118.512 120.200 -0.030 0.000 2.539 56 E HA 0.435 4.785 4.350 -0.000 0.000 0.215 56 E C 0.222 176.804 176.600 -0.030 0.000 0.965 56 E CA 0.488 56.872 56.400 -0.028 0.000 1.019 56 E CB 0.757 30.440 29.700 -0.028 0.000 1.059 56 E HN 0.473 nan 8.360 nan 0.000 0.496 57 A N 0.476 123.271 122.820 -0.041 0.000 2.609 57 A HA 0.414 4.734 4.320 -0.000 0.000 0.291 57 A C -0.916 176.624 177.584 -0.074 0.000 1.096 57 A CA -0.654 51.349 52.037 -0.056 0.000 0.684 57 A CB 1.338 20.296 19.000 -0.071 0.000 1.282 57 A HN -0.077 nan 8.150 nan 0.000 0.412 58 D N -0.454 119.885 120.400 -0.103 0.000 2.531 58 D HA 0.439 5.079 4.640 -0.000 0.000 0.263 58 D C 0.549 176.728 176.300 -0.202 0.000 1.057 58 D CA 1.435 55.369 54.000 -0.111 0.000 0.909 58 D CB 1.050 41.814 40.800 -0.060 0.000 1.236 58 D HN 0.873 nan 8.370 nan 0.000 0.494 59 A N 0.392 122.977 122.820 -0.391 0.000 2.587 59 A HA 0.662 4.981 4.320 -0.000 0.000 0.293 59 A C -1.589 175.391 177.584 -1.006 0.000 1.087 59 A CA -0.605 51.044 52.037 -0.646 0.000 0.692 59 A CB 2.414 20.941 19.000 -0.788 0.000 1.291 59 A HN -0.054 nan 8.150 nan 0.000 0.407 60 V N 0.395 119.882 119.914 -0.712 0.000 3.000 60 V HA 0.626 4.746 4.120 -0.000 0.000 0.300 60 V C -0.827 175.227 176.094 -0.066 0.000 1.251 60 V CA -0.242 61.796 62.300 -0.436 0.000 0.972 60 V CB 2.482 34.203 31.823 -0.171 0.000 1.065 60 V HN 1.105 nan 8.190 nan 0.000 0.431 61 T N 7.341 122.021 114.554 0.209 0.000 2.749 61 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 61 T C -0.310 174.516 174.700 0.211 0.000 0.936 61 T CA -0.043 62.246 62.100 0.315 0.000 1.060 61 T CB 0.415 69.563 68.868 0.467 0.000 0.904 61 T HN 0.482 nan 8.240 nan 0.000 0.500 62 L N 2.601 123.920 121.223 0.161 0.000 2.329 62 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 62 L C 0.737 177.576 176.870 -0.052 0.000 1.014 62 L CA -1.095 53.781 54.840 0.060 0.000 0.814 62 L CB 1.504 43.604 42.059 0.068 0.000 1.257 62 L HN 0.513 nan 8.230 nan 0.000 0.424 63 E N 1.496 121.523 120.200 -0.289 0.000 2.452 63 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 63 E C 0.702 177.190 176.600 -0.187 0.000 0.987 63 E CA 0.415 56.392 56.400 -0.705 0.000 0.926 63 E CB 1.629 31.035 29.700 -0.489 0.000 0.934 63 E HN 0.730 nan 8.360 nan 0.000 0.452 64 A N 4.568 127.395 122.820 0.012 0.000 1.917 64 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 64 A C 1.992 179.753 177.584 0.294 0.000 1.182 64 A CA 2.135 54.317 52.037 0.243 0.000 0.633 64 A CB -0.875 18.289 19.000 0.274 0.000 0.819 64 A HN 0.732 nan 8.150 nan 0.000 0.448 65 G N -0.580 108.386 108.800 0.277 0.000 2.448 65 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 65 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 65 G C 1.387 176.430 174.900 0.238 0.000 1.127 65 G CA 0.986 46.298 45.100 0.352 0.000 0.766 65 G HN 0.484 nan 8.290 nan 0.000 0.552 66 L N 0.281 121.576 121.223 0.120 0.000 2.446 66 L HA 0.091 4.430 4.340 -0.000 0.000 0.219 66 L C 2.646 179.616 176.870 0.166 0.000 1.116 66 L CA -0.192 54.697 54.840 0.083 0.000 0.844 66 L CB -0.030 41.948 42.059 -0.135 0.000 0.970 66 L HN 0.028 nan 8.230 nan 0.000 0.457 67 V N -0.438 119.599 119.914 0.204 0.000 2.407 67 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 67 V C 2.298 178.568 176.094 0.293 0.000 1.055 67 V CA 1.810 64.247 62.300 0.228 0.000 1.049 67 V CB -0.598 31.376 31.823 0.251 0.000 0.662 67 V HN 0.425 nan 8.190 nan 0.000 0.455 68 Y N 1.690 122.102 120.300 0.186 0.000 2.145 68 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 68 Y C 2.374 178.414 175.900 0.234 0.000 1.145 68 Y CA 1.803 60.005 58.100 0.170 0.000 1.148 68 Y CB -0.529 37.992 38.460 0.102 0.000 0.981 68 Y HN 0.371 nan 8.280 nan 0.000 0.507 69 D N 0.201 120.653 120.400 0.086 0.000 2.117 69 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 69 D C 2.247 178.559 176.300 0.019 0.000 0.987 69 D CA 1.553 55.542 54.000 -0.019 0.000 0.829 69 D CB -0.638 40.218 40.800 0.093 0.000 0.961 69 D HN 0.463 nan 8.370 nan 0.000 0.460 70 A N 0.444 123.327 122.820 0.105 0.000 2.125 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 70 A C 2.023 179.656 177.584 0.082 0.000 1.156 70 A CA 1.025 53.118 52.037 0.092 0.000 0.671 70 A CB -0.885 18.189 19.000 0.123 0.000 0.794 70 A HN 0.447 nan 8.150 nan 0.000 0.459 71 Y N 0.321 120.607 120.300 -0.024 0.000 2.286 71 Y HA 0.199 4.749 4.550 -0.000 0.000 0.293 71 Y C 0.669 176.532 175.900 -0.061 0.000 1.124 71 Y CA 0.064 58.152 58.100 -0.020 0.000 1.178 71 Y CB -0.267 38.206 38.460 0.023 0.000 1.010 71 Y HN 0.129 nan 8.280 nan 0.000 0.536 72 L N 1.937 122.929 121.223 -0.385 0.000 2.516 72 L HA 0.053 4.393 4.340 -0.000 0.000 0.288 72 L C 0.909 177.579 176.870 -0.334 0.000 1.246 72 L CA 0.149 54.704 54.840 -0.475 0.000 0.844 72 L CB -0.135 41.771 42.059 -0.254 0.000 1.106 72 L HN 0.367 nan 8.230 nan 0.000 0.509 73 A N 4.476 127.117 122.820 -0.297 0.000 2.406 73 A HA 0.323 4.643 4.320 -0.000 0.000 0.243 73 A C -1.297 176.210 177.584 -0.128 0.000 1.082 73 A CA -0.864 51.060 52.037 -0.187 0.000 0.786 73 A CB -0.209 18.701 19.000 -0.151 0.000 1.029 73 A HN 0.718 nan 8.150 nan 0.000 0.495 74 P HA 0.069 nan 4.420 nan 0.000 0.257 74 P C 0.022 177.274 177.300 -0.080 0.000 1.325 74 P CA 0.316 63.366 63.100 -0.083 0.000 0.850 74 P CB 0.006 31.670 31.700 -0.061 0.000 1.324 75 N N 1.086 119.733 118.700 -0.088 0.000 2.278 75 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 75 N C 0.163 175.633 175.510 -0.067 0.000 1.023 75 N CA 0.312 53.322 53.050 -0.067 0.000 0.862 75 N CB -0.674 37.782 38.487 -0.051 0.000 1.003 75 N HN -0.041 nan 8.380 nan 0.000 0.431 76 N N 0.425 119.059 118.700 -0.110 0.000 2.708 76 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 76 N C -1.186 174.324 175.510 0.000 0.000 1.017 76 N CA 0.163 53.152 53.050 -0.102 0.000 0.742 76 N CB -1.245 37.176 38.487 -0.110 0.000 0.943 76 N HN 0.282 nan 8.380 nan 0.000 0.539 77 L N -0.270 120.969 121.223 0.028 0.000 2.453 77 L HA 0.290 4.630 4.340 -0.000 0.000 0.261 77 L C 0.892 177.819 176.870 0.094 0.000 1.179 77 L CA 0.145 55.013 54.840 0.046 0.000 0.813 77 L CB 0.652 42.732 42.059 0.035 0.000 1.110 77 L HN 0.149 nan 8.230 nan 0.000 0.466 78 K N 2.254 122.697 120.400 0.071 0.000 2.375 78 K HA 0.466 4.786 4.320 -0.000 0.000 0.249 78 K C -2.566 174.055 176.600 0.034 0.000 0.942 78 K CA -1.774 54.562 56.287 0.081 0.000 0.806 78 K CB 2.169 34.716 32.500 0.078 0.000 1.227 78 K HN 0.296 nan 8.250 nan 0.000 0.430 79 P HA 0.010 nan 4.420 nan 0.000 0.281 79 P C 0.316 177.579 177.300 -0.062 0.000 1.252 79 P CA -0.227 62.815 63.100 -0.097 0.000 0.778 79 P CB 1.152 32.657 31.700 -0.325 0.000 0.895 80 V N 1.596 121.495 119.914 -0.025 0.000 3.473 80 V HA 0.269 4.389 4.120 -0.000 0.000 0.253 80 V C 0.328 176.454 176.094 0.053 0.000 1.340 80 V CA 0.350 62.662 62.300 0.019 0.000 1.103 80 V CB 0.471 32.326 31.823 0.053 0.000 0.881 80 V HN 0.191 nan 8.190 nan 0.000 0.451 81 V N 1.446 121.416 119.914 0.093 0.000 2.668 81 V HA 0.896 5.016 4.120 -0.000 0.000 0.304 81 V C -0.058 176.165 176.094 0.215 0.000 1.071 81 V CA -0.140 62.274 62.300 0.191 0.000 0.894 81 V CB 1.255 33.234 31.823 0.262 0.000 1.008 81 V HN 0.614 nan 8.190 nan 0.000 0.425 82 A N 3.731 126.712 122.820 0.268 0.000 2.325 82 A HA 0.822 5.142 4.320 -0.000 0.000 0.333 82 A C -0.139 177.694 177.584 0.415 0.000 1.155 82 A CA -0.618 51.608 52.037 0.315 0.000 0.814 82 A CB 0.775 19.971 19.000 0.328 0.000 1.206 82 A HN 0.834 nan 8.150 nan 0.000 0.482 83 E N 0.023 120.417 120.200 0.324 0.000 2.349 83 E HA 0.514 4.863 4.350 -0.000 0.000 0.262 83 E C -1.043 175.399 176.600 -0.263 0.000 1.088 83 E CA -0.065 56.338 56.400 0.005 0.000 0.899 83 E CB 1.081 30.722 29.700 -0.100 0.000 1.044 83 E HN 0.557 nan 8.360 nan 0.000 0.420 84 F N -0.615 118.940 119.950 -0.659 0.000 2.599 84 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 84 F C -1.416 173.812 175.800 -0.953 0.000 1.076 84 F CA -1.052 56.546 58.000 -0.670 0.000 0.937 84 F CB 0.613 39.464 39.000 -0.248 0.000 1.282 84 F HN 0.314 nan 8.300 nan 0.000 0.460 85 Y N 0.388 120.761 120.300 0.122 0.000 2.876 85 Y HA 0.793 5.343 4.550 -0.000 0.000 0.318 85 Y C 1.275 177.121 175.900 -0.089 0.000 1.275 85 Y CA -0.537 57.531 58.100 -0.053 0.000 1.144 85 Y CB 0.851 39.224 38.460 -0.144 0.000 1.376 85 Y HN 1.024 nan 8.280 nan 0.000 0.589 86 G N 0.510 109.252 108.800 -0.096 0.000 5.356 86 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.309 86 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.309 86 G C -0.015 174.497 174.900 -0.647 0.000 1.451 86 G CA 0.526 45.469 45.100 -0.262 0.000 0.978 86 G HN 1.516 nan 8.290 nan 0.000 0.771 87 S N -1.248 114.197 115.700 -0.424 0.000 2.611 87 S HA 0.675 5.145 4.470 -0.000 0.000 0.268 87 S C 0.294 174.893 174.600 -0.002 0.000 1.156 87 S CA 0.303 58.302 58.200 -0.335 0.000 0.817 87 S CB 1.511 64.603 63.200 -0.180 0.000 1.122 87 S HN 0.679 nan 8.310 nan 0.000 0.466 88 K N 0.420 120.875 120.400 0.091 0.000 2.217 88 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 88 K C 1.330 177.904 176.600 -0.044 0.000 1.051 88 K CA 1.472 57.826 56.287 0.112 0.000 0.952 88 K CB -0.211 32.376 32.500 0.145 0.000 0.736 88 K HN 0.603 nan 8.250 nan 0.000 0.453 89 E N 1.036 121.213 120.200 -0.040 0.000 2.072 89 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 89 E C 0.295 176.845 176.600 -0.083 0.000 0.985 89 E CA 1.097 57.465 56.400 -0.054 0.000 0.801 89 E CB 0.064 29.741 29.700 -0.038 0.000 0.750 89 E HN 0.118 nan 8.360 nan 0.000 0.452 90 D N 0.173 120.518 120.400 -0.092 0.000 2.400 90 D HA 0.132 4.772 4.640 -0.000 0.000 0.272 90 D C -2.674 173.555 176.300 -0.119 0.000 1.220 90 D CA -2.608 51.338 54.000 -0.091 0.000 0.897 90 D CB 0.599 41.370 40.800 -0.048 0.000 1.134 90 D HN -0.156 nan 8.370 nan 0.000 0.507 91 P HA 0.052 nan 4.420 nan 0.000 0.267 91 P C -0.741 176.501 177.300 -0.095 0.000 1.205 91 P CA -0.010 62.887 63.100 -0.339 0.000 0.765 91 P CB 0.754 31.896 31.700 -0.931 0.000 0.828 92 Q N 1.398 121.218 119.800 0.033 0.000 2.325 92 Q HA 0.288 4.628 4.340 -0.000 0.000 0.262 92 Q C 0.587 176.686 176.000 0.165 0.000 0.968 92 Q CA -0.455 55.381 55.803 0.056 0.000 0.877 92 Q CB 1.171 29.787 28.738 -0.205 0.000 1.253 92 Q HN 0.449 nan 8.270 nan 0.000 0.448 93 T N -0.577 114.138 114.554 0.269 0.000 3.287 93 T HA 0.380 4.730 4.350 -0.000 0.000 0.253 93 T C -0.193 174.749 174.700 0.403 0.000 0.975 93 T CA -0.303 61.979 62.100 0.304 0.000 0.912 93 T CB -0.668 68.338 68.868 0.230 0.000 1.071 93 T HN 0.452 nan 8.240 nan 0.000 0.578 94 F N -0.747 119.330 119.950 0.211 0.000 2.711 94 F HA 0.781 5.308 4.527 -0.000 0.000 0.313 94 F C -1.695 174.138 175.800 0.056 0.000 1.141 94 F CA -2.320 55.704 58.000 0.040 0.000 0.941 94 F CB 0.913 39.804 39.000 -0.183 0.000 1.349 94 F HN 0.109 nan 8.300 nan 0.000 0.464 95 Y N -1.331 118.761 120.300 -0.348 0.000 2.689 95 Y HA 0.764 5.314 4.550 -0.000 0.000 0.333 95 Y C -2.307 173.379 175.900 -0.356 0.000 1.190 95 Y CA -2.428 55.365 58.100 -0.511 0.000 1.063 95 Y CB 0.830 39.028 38.460 -0.436 0.000 1.294 95 Y HN 0.617 nan 8.280 nan 0.000 0.466 96 Y N 1.173 121.553 120.300 0.134 0.000 2.331 96 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 96 Y C 0.221 176.251 175.900 0.215 0.000 0.992 96 Y CA -0.890 57.239 58.100 0.048 0.000 1.121 96 Y CB 1.770 40.154 38.460 -0.128 0.000 1.184 96 Y HN 0.872 nan 8.280 nan 0.000 0.469 97 A N 3.775 126.791 122.820 0.327 0.000 2.320 97 A HA 0.673 4.993 4.320 -0.000 0.000 0.287 97 A C -0.312 177.497 177.584 0.375 0.000 1.181 97 A CA -0.411 51.830 52.037 0.340 0.000 0.831 97 A CB -0.235 18.924 19.000 0.265 0.000 1.102 97 A HN 0.710 nan 8.150 nan 0.000 0.513 98 V N -0.986 119.139 119.914 0.352 0.000 3.141 98 V HA 0.954 5.074 4.120 -0.000 0.000 0.312 98 V C -0.024 176.256 176.094 0.311 0.000 1.157 98 V CA -0.569 61.922 62.300 0.319 0.000 1.041 98 V CB 1.687 33.671 31.823 0.269 0.000 1.071 98 V HN 1.562 nan 8.190 nan 0.000 0.441 99 A N 1.745 124.715 122.820 0.251 0.000 2.431 99 A HA 0.767 5.087 4.320 -0.000 0.000 0.318 99 A C -0.512 177.102 177.584 0.050 0.000 1.330 99 A CA -0.530 51.592 52.037 0.142 0.000 0.804 99 A CB 0.583 19.726 19.000 0.238 0.000 1.135 99 A HN 1.134 nan 8.150 nan 0.000 0.483 100 V N 3.282 123.210 119.914 0.022 0.000 2.583 100 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 100 V C 0.510 176.629 176.094 0.041 0.000 1.051 100 V CA -0.002 62.343 62.300 0.075 0.000 1.010 100 V CB 0.935 32.851 31.823 0.156 0.000 0.988 100 V HN 0.959 nan 8.190 nan 0.000 0.478 101 V N 1.976 121.932 119.914 0.069 0.000 3.160 101 V HA 0.671 4.791 4.120 -0.000 0.000 0.310 101 V C -0.670 175.420 176.094 -0.006 0.000 1.181 101 V CA -1.365 60.939 62.300 0.006 0.000 1.047 101 V CB 2.129 33.862 31.823 -0.149 0.000 1.068 101 V HN 0.710 nan 8.190 nan 0.000 0.441 102 K N 1.128 121.450 120.400 -0.130 0.000 2.143 102 K HA 0.400 4.720 4.320 -0.000 0.000 0.272 102 K C -0.301 176.159 176.600 -0.235 0.000 1.001 102 K CA -0.652 55.445 56.287 -0.316 0.000 0.915 102 K CB 1.542 33.841 32.500 -0.335 0.000 1.047 102 K HN 0.757 nan 8.250 nan 0.000 0.458 103 K N 1.950 122.205 120.400 -0.241 0.000 2.485 103 K HA -0.137 4.183 4.320 -0.000 0.000 0.277 103 K C -0.456 176.063 176.600 -0.135 0.000 0.990 103 K CA 0.601 56.794 56.287 -0.157 0.000 0.994 103 K CB 0.305 32.731 32.500 -0.123 0.000 0.906 103 K HN 0.627 nan 8.250 nan 0.000 0.488 104 D N 1.053 121.387 120.400 -0.109 0.000 3.079 104 D HA -0.167 4.473 4.640 -0.000 0.000 0.214 104 D C 0.715 176.981 176.300 -0.057 0.000 1.145 104 D CA 1.522 55.476 54.000 -0.077 0.000 0.958 104 D CB -1.362 39.402 40.800 -0.061 0.000 1.117 104 D HN 0.658 nan 8.370 nan 0.000 0.416 105 S N -0.501 115.150 115.700 -0.081 0.000 2.515 105 S HA 0.214 4.684 4.470 -0.000 0.000 0.231 105 S C 1.700 176.375 174.600 0.125 0.000 0.987 105 S CA 0.984 59.204 58.200 0.033 0.000 0.936 105 S CB 0.304 63.562 63.200 0.096 0.000 0.766 105 S HN 1.016 nan 8.310 nan 0.000 0.528 106 G N 1.525 110.317 108.800 -0.013 0.000 2.314 106 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.292 106 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.292 106 G C -0.270 174.731 174.900 0.169 0.000 1.059 106 G CA 0.357 45.485 45.100 0.046 0.000 0.982 106 G HN 1.238 nan 8.290 nan 0.000 0.505 107 F N -2.805 117.146 119.950 0.002 0.000 2.678 107 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 107 F C -0.521 175.297 175.800 0.029 0.000 1.118 107 F CA -1.658 56.351 58.000 0.015 0.000 0.959 107 F CB 0.921 39.932 39.000 0.018 0.000 1.305 107 F HN 0.114 nan 8.300 nan 0.000 0.443 108 Q N 1.792 121.706 119.800 0.191 0.000 2.385 108 Q HA 0.373 4.713 4.340 -0.000 0.000 0.262 108 Q C 0.840 176.992 176.000 0.252 0.000 1.050 108 Q CA -1.024 54.847 55.803 0.114 0.000 0.903 108 Q CB 1.689 30.473 28.738 0.077 0.000 1.325 108 Q HN 1.038 nan 8.270 nan 0.000 0.485 109 M N 1.997 121.713 119.600 0.192 0.000 2.144 109 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 109 M C 1.006 177.445 176.300 0.232 0.000 1.067 109 M CA 1.997 57.440 55.300 0.238 0.000 1.095 109 M CB -0.325 32.379 32.600 0.175 0.000 1.365 109 M HN 0.642 nan 8.290 nan 0.000 0.406 110 N N -0.563 118.240 118.700 0.172 0.000 2.434 110 N HA -0.061 4.679 4.740 -0.000 0.000 0.196 110 N C 0.156 175.756 175.510 0.151 0.000 1.183 110 N CA 0.438 53.576 53.050 0.146 0.000 0.849 110 N CB -0.429 38.116 38.487 0.096 0.000 0.992 110 N HN 0.600 nan 8.380 nan 0.000 0.460 111 Q N -0.192 119.724 119.800 0.193 0.000 2.115 111 Q HA 0.338 4.677 4.340 -0.000 0.000 0.249 111 Q C 0.789 176.854 176.000 0.108 0.000 0.830 111 Q CA -0.128 55.762 55.803 0.144 0.000 1.104 111 Q CB 0.549 29.393 28.738 0.177 0.000 1.207 111 Q HN 0.244 nan 8.270 nan 0.000 0.464 112 L N 0.220 121.555 121.223 0.187 0.000 2.395 112 L HA 0.049 4.389 4.340 -0.000 0.000 0.218 112 L C 1.233 178.000 176.870 -0.172 0.000 1.130 112 L CA 0.442 55.390 54.840 0.180 0.000 0.826 112 L CB 0.007 42.384 42.059 0.529 0.000 0.941 112 L HN 0.206 nan 8.230 nan 0.000 0.451 113 R N 0.447 120.672 120.500 -0.458 0.000 2.502 113 R HA 0.101 4.441 4.340 -0.000 0.000 0.292 113 R C 1.046 176.998 176.300 -0.580 0.000 0.998 113 R CA 1.020 56.453 56.100 -1.112 0.000 1.056 113 R CB 0.176 30.059 30.300 -0.695 0.000 0.939 113 R HN 0.291 nan 8.270 nan 0.000 0.411 114 G N 2.915 111.384 108.800 -0.552 0.000 2.176 114 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 114 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 114 G C -0.158 174.651 174.900 -0.151 0.000 0.979 114 G CA 0.200 45.145 45.100 -0.260 0.000 0.641 114 G HN 0.525 nan 8.290 nan 0.000 0.530 115 K N 0.327 120.660 120.400 -0.113 0.000 2.127 115 K HA 0.570 4.890 4.320 -0.000 0.000 0.240 115 K C 0.427 177.052 176.600 0.042 0.000 1.024 115 K CA -0.378 55.835 56.287 -0.123 0.000 0.918 115 K CB 0.657 32.967 32.500 -0.317 0.000 1.108 115 K HN 0.260 nan 8.250 nan 0.000 0.485 116 K N 0.988 121.334 120.400 -0.089 0.000 2.185 116 K HA 0.242 4.562 4.320 -0.000 0.000 0.269 116 K C -0.372 176.065 176.600 -0.271 0.000 0.987 116 K CA -0.403 55.818 56.287 -0.111 0.000 0.865 116 K CB 1.412 33.859 32.500 -0.088 0.000 1.090 116 K HN 0.670 nan 8.250 nan 0.000 0.450 117 S N 0.757 116.205 115.700 -0.419 0.000 2.501 117 S HA 0.496 4.966 4.470 -0.000 0.000 0.301 117 S C -0.406 173.986 174.600 -0.347 0.000 1.096 117 S CA -0.871 56.985 58.200 -0.573 0.000 1.063 117 S CB 0.955 63.491 63.200 -1.108 0.000 1.042 117 S HN 0.573 nan 8.310 nan 0.000 0.494 118 c N 4.129 122.483 118.600 -0.410 0.000 2.301 118 c HA 0.610 5.180 4.570 -0.000 0.000 0.323 118 c C -0.039 173.918 174.090 -0.221 0.000 1.265 118 c CA -0.641 55.552 56.329 -0.226 0.000 1.503 118 c CB -0.786 41.586 42.510 -0.229 0.000 2.195 118 c HN 0.884 nan 8.230 nan 0.000 0.477 119 H N 1.194 120.365 119.070 0.168 0.000 2.573 119 H HA 0.268 4.824 4.556 -0.000 0.000 0.351 119 H C 1.054 176.465 175.328 0.138 0.000 1.163 119 H CA -0.046 56.160 56.048 0.264 0.000 1.205 119 H CB 1.847 31.837 29.762 0.380 0.000 1.605 119 H HN 0.693 nan 8.280 nan 0.000 0.525 120 T N -0.088 114.581 114.554 0.193 0.000 2.821 120 T HA 0.120 4.470 4.350 -0.000 0.000 0.267 120 T C 1.003 175.621 174.700 -0.136 0.000 1.046 120 T CA 0.704 62.756 62.100 -0.081 0.000 1.139 120 T CB 0.124 68.833 68.868 -0.264 0.000 0.871 120 T HN 0.809 nan 8.240 nan 0.000 0.454 121 G N 0.355 109.181 108.800 0.043 0.000 2.384 121 G HA2 0.416 4.376 3.960 -0.000 0.000 0.300 121 G HA3 0.416 4.376 3.960 -0.000 0.000 0.300 121 G C -1.646 173.233 174.900 -0.035 0.000 1.582 121 G CA -0.865 44.256 45.100 0.034 0.000 0.875 121 G HN 0.425 nan 8.290 nan 0.000 0.628 122 L N 1.477 122.570 121.223 -0.216 0.000 2.490 122 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 122 L C 1.674 178.308 176.870 -0.395 0.000 1.201 122 L CA 2.493 56.937 54.840 -0.660 0.000 0.869 122 L CB 0.789 42.473 42.059 -0.625 0.000 1.123 122 L HN 2.354 nan 8.230 nan 0.000 0.484 123 G N 3.206 111.719 108.800 -0.479 0.000 2.184 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 123 G C 0.655 175.621 174.900 0.109 0.000 0.975 123 G CA 0.481 45.557 45.100 -0.040 0.000 0.642 123 G HN 0.664 nan 8.290 nan 0.000 0.536 124 R N 0.615 121.186 120.500 0.118 0.000 2.531 124 R HA 0.583 4.923 4.340 -0.000 0.000 0.273 124 R C 1.598 178.060 176.300 0.270 0.000 1.070 124 R CA 0.068 56.247 56.100 0.132 0.000 1.112 124 R CB 0.797 31.113 30.300 0.026 0.000 1.049 124 R HN 0.165 nan 8.270 nan 0.000 0.508 125 S N 1.646 117.516 115.700 0.285 0.000 2.398 125 S HA -0.269 4.201 4.470 -0.000 0.000 0.220 125 S C 1.928 176.705 174.600 0.295 0.000 1.038 125 S CA 1.834 60.230 58.200 0.325 0.000 1.080 125 S CB -0.317 63.017 63.200 0.224 0.000 1.039 125 S HN 0.794 nan 8.310 nan 0.000 0.419 126 A N 1.003 124.028 122.820 0.341 0.000 1.929 126 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 126 A C 2.263 180.059 177.584 0.353 0.000 1.176 126 A CA 1.592 53.846 52.037 0.362 0.000 0.628 126 A CB -1.193 18.119 19.000 0.520 0.000 0.816 126 A HN 0.552 nan 8.150 nan 0.000 0.444 127 G N -2.966 106.038 108.800 0.340 0.000 2.572 127 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 127 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 127 G C 1.160 176.375 174.900 0.525 0.000 1.133 127 G CA 0.932 46.274 45.100 0.403 0.000 0.791 127 G HN 0.637 nan 8.290 nan 0.000 0.538 128 W N -0.442 120.945 121.300 0.145 0.000 5.276 128 W HA 0.040 4.699 4.660 -0.000 0.000 0.176 128 W C 1.298 177.829 176.519 0.020 0.000 1.298 128 W CA 0.218 57.603 57.345 0.068 0.000 2.054 128 W CB -0.338 29.140 29.460 0.030 0.000 0.717 128 W HN 0.050 nan 8.180 nan 0.000 1.057 129 N N 1.775 120.623 118.700 0.247 0.000 2.094 129 N HA -0.190 4.549 4.740 -0.000 0.000 0.191 129 N C 1.520 177.016 175.510 -0.022 0.000 1.023 129 N CA 2.304 55.411 53.050 0.095 0.000 0.857 129 N CB -0.707 37.891 38.487 0.184 0.000 1.013 129 N HN 0.121 nan 8.380 nan 0.000 0.426 130 I N 1.465 122.066 120.570 0.051 0.000 2.193 130 I HA -0.104 4.065 4.170 -0.000 0.000 0.240 130 I C -0.600 175.462 176.117 -0.092 0.000 1.084 130 I CA 1.122 62.437 61.300 0.026 0.000 1.365 130 I CB -2.368 35.700 38.000 0.113 0.000 1.064 130 I HN 0.086 nan 8.210 nan 0.000 0.410 131 P HA -0.098 nan 4.420 nan 0.000 0.216 131 P C 1.941 178.999 177.300 -0.403 0.000 1.153 131 P CA 1.358 64.214 63.100 -0.407 0.000 0.844 131 P CB 0.027 31.094 31.700 -1.056 0.000 0.787 132 I N 0.221 120.489 120.570 -0.503 0.000 2.394 132 I HA -0.070 4.099 4.170 -0.000 0.000 0.251 132 I C 2.672 178.604 176.117 -0.308 0.000 1.136 132 I CA 1.477 62.457 61.300 -0.533 0.000 1.425 132 I CB -2.243 35.171 38.000 -0.977 0.000 1.079 132 I HN 0.007 nan 8.210 nan 0.000 0.425 133 G N 1.074 109.725 108.800 -0.249 0.000 2.418 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 133 G C 1.835 176.670 174.900 -0.109 0.000 1.158 133 G CA 0.363 45.364 45.100 -0.164 0.000 0.771 133 G HN 0.320 nan 8.290 nan 0.000 0.545 134 L N -0.281 120.875 121.223 -0.111 0.000 2.109 134 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 134 L C 2.517 179.335 176.870 -0.087 0.000 1.086 134 L CA 0.507 55.304 54.840 -0.071 0.000 0.760 134 L CB -0.198 41.835 42.059 -0.043 0.000 0.910 134 L HN 0.174 nan 8.230 nan 0.000 0.437 135 L N -2.132 118.992 121.223 -0.164 0.000 2.591 135 L HA -0.092 4.248 4.340 -0.000 0.000 0.228 135 L C 2.191 178.863 176.870 -0.330 0.000 1.133 135 L CA -0.075 54.596 54.840 -0.281 0.000 0.880 135 L CB -0.504 41.293 42.059 -0.437 0.000 1.033 135 L HN 0.146 nan 8.230 nan 0.000 0.450 136 Y N 1.007 121.122 120.300 -0.309 0.000 2.029 136 Y HA -0.434 4.116 4.550 -0.000 0.000 0.269 136 Y C 2.550 178.310 175.900 -0.234 0.000 1.201 136 Y CA 2.089 60.028 58.100 -0.268 0.000 1.115 136 Y CB -0.519 37.827 38.460 -0.190 0.000 0.945 136 Y HN 0.192 nan 8.280 nan 0.000 0.497 137 c N 0.393 118.884 118.600 -0.182 0.000 2.456 137 c HA -0.090 4.480 4.570 -0.000 0.000 0.279 137 c C 2.131 176.081 174.090 -0.234 0.000 1.427 137 c CA 0.764 56.962 56.329 -0.219 0.000 1.778 137 c CB -1.075 41.404 42.510 -0.053 0.000 1.842 137 c HN 0.574 nan 8.230 nan 0.000 0.531 138 D N 0.961 121.195 120.400 -0.278 0.000 2.234 138 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 138 D C 0.818 176.948 176.300 -0.284 0.000 0.962 138 D CA 0.464 54.329 54.000 -0.225 0.000 0.855 138 D CB -0.185 40.464 40.800 -0.252 0.000 0.951 138 D HN 0.451 nan 8.370 nan 0.000 0.500 139 L N 2.789 123.697 121.223 -0.524 0.000 2.485 139 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 139 L C -1.878 174.875 176.870 -0.194 0.000 1.207 139 L CA -1.382 53.215 54.840 -0.405 0.000 0.855 139 L CB -0.124 41.634 42.059 -0.502 0.000 1.114 139 L HN -0.121 nan 8.230 nan 0.000 0.485 140 P HA 0.125 nan 4.420 nan 0.000 0.275 140 P C -0.967 176.285 177.300 -0.079 0.000 1.228 140 P CA -0.444 62.629 63.100 -0.045 0.000 0.786 140 P CB 0.794 32.498 31.700 0.008 0.000 0.927 141 E N 2.518 122.679 120.200 -0.066 0.000 2.343 141 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 141 E C -1.584 175.003 176.600 -0.022 0.000 1.047 141 E CA -1.613 54.752 56.400 -0.057 0.000 0.874 141 E CB -0.125 29.548 29.700 -0.046 0.000 1.033 141 E HN 0.459 nan 8.360 nan 0.000 0.409 142 P HA 0.123 nan 4.420 nan 0.000 0.281 142 P C -0.357 176.926 177.300 -0.029 0.000 1.252 142 P CA -0.192 62.901 63.100 -0.011 0.000 0.778 142 P CB 0.964 32.674 31.700 0.016 0.000 0.895 143 R N 1.117 121.579 120.500 -0.063 0.000 2.323 143 R HA 0.066 4.406 4.340 -0.000 0.000 0.198 143 R C -0.017 176.286 176.300 0.005 0.000 0.988 143 R CA 0.415 56.449 56.100 -0.110 0.000 1.041 143 R CB 0.014 30.129 30.300 -0.308 0.000 0.926 143 R HN 0.385 nan 8.270 nan 0.000 0.476 144 K N 1.226 121.651 120.400 0.041 0.000 2.345 144 K HA 0.273 4.593 4.320 -0.000 0.000 0.255 144 K C -2.406 174.241 176.600 0.078 0.000 0.934 144 K CA -2.083 54.247 56.287 0.073 0.000 0.801 144 K CB 1.522 34.070 32.500 0.082 0.000 1.137 144 K HN -0.139 nan 8.250 nan 0.000 0.424 145 P HA 0.022 nan 4.420 nan 0.000 0.271 145 P C 0.450 177.764 177.300 0.024 0.000 1.216 145 P CA -0.540 62.613 63.100 0.088 0.000 0.776 145 P CB 0.913 32.712 31.700 0.164 0.000 0.881 146 L N 3.135 124.382 121.223 0.041 0.000 2.043 146 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 146 L C 2.067 178.934 176.870 -0.004 0.000 1.075 146 L CA 2.074 56.950 54.840 0.059 0.000 0.752 146 L CB -1.151 41.002 42.059 0.157 0.000 0.891 146 L HN 0.322 nan 8.230 nan 0.000 0.432 147 E N -0.392 119.698 120.200 -0.183 0.000 2.085 147 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 147 E C 2.193 178.563 176.600 -0.383 0.000 0.994 147 E CA 1.560 57.698 56.400 -0.437 0.000 0.801 147 E CB -0.253 28.620 29.700 -1.379 0.000 0.743 147 E HN 0.294 nan 8.360 nan 0.000 0.453 148 K N 0.400 120.596 120.400 -0.339 0.000 2.103 148 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 148 K C 1.833 178.468 176.600 0.058 0.000 1.052 148 K CA 1.222 57.532 56.287 0.040 0.000 0.945 148 K CB -0.434 32.202 32.500 0.227 0.000 0.722 148 K HN 0.119 nan 8.250 nan 0.000 0.443 149 A N 0.016 122.841 122.820 0.009 0.000 1.933 149 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 149 A C 2.261 179.847 177.584 0.005 0.000 1.175 149 A CA 1.816 53.845 52.037 -0.012 0.000 0.628 149 A CB -0.696 18.254 19.000 -0.084 0.000 0.814 149 A HN 0.117 nan 8.150 nan 0.000 0.444 150 V N -0.301 119.627 119.914 0.024 0.000 2.358 150 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 150 V C 3.038 179.292 176.094 0.267 0.000 1.047 150 V CA 1.766 64.125 62.300 0.099 0.000 1.035 150 V CB -1.148 30.761 31.823 0.143 0.000 0.658 150 V HN 0.607 nan 8.190 nan 0.000 0.452 151 A N 0.618 123.576 122.820 0.230 0.000 1.933 151 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 151 A C 2.029 179.740 177.584 0.211 0.000 1.175 151 A CA 2.038 54.229 52.037 0.257 0.000 0.628 151 A CB -0.600 18.538 19.000 0.229 0.000 0.814 151 A HN 0.608 nan 8.150 nan 0.000 0.444 152 N N -1.245 117.547 118.700 0.154 0.000 2.270 152 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 152 N C 1.388 176.949 175.510 0.084 0.000 1.016 152 N CA 1.165 54.279 53.050 0.107 0.000 0.870 152 N CB -0.531 38.003 38.487 0.079 0.000 0.979 152 N HN 0.539 nan 8.380 nan 0.000 0.431 153 F N 1.076 120.966 119.950 -0.100 0.000 2.060 153 F HA 0.027 4.554 4.527 -0.000 0.000 0.295 153 F C 0.626 176.282 175.800 -0.240 0.000 1.120 153 F CA 0.788 58.635 58.000 -0.255 0.000 1.205 153 F CB -0.316 38.396 39.000 -0.480 0.000 0.986 153 F HN -0.242 nan 8.300 nan 0.000 0.470 154 F N 0.132 120.139 119.950 0.096 0.000 2.390 154 F HA 0.195 4.722 4.527 -0.000 0.000 0.307 154 F C 1.537 177.320 175.800 -0.029 0.000 1.227 154 F CA -0.086 57.906 58.000 -0.014 0.000 1.179 154 F CB 0.218 39.316 39.000 0.164 0.000 1.280 154 F HN -0.086 nan 8.300 nan 0.000 0.548 155 S N -0.622 115.184 115.700 0.176 0.000 2.562 155 S HA 0.625 5.095 4.470 -0.000 0.000 0.246 155 S C -0.037 174.618 174.600 0.093 0.000 1.056 155 S CA 0.008 58.256 58.200 0.081 0.000 1.042 155 S CB -0.480 62.725 63.200 0.008 0.000 0.822 155 S HN 1.252 nan 8.310 nan 0.000 0.465 156 G N 0.057 108.948 108.800 0.151 0.000 2.462 156 G HA2 0.376 4.336 3.960 -0.000 0.000 0.424 156 G HA3 0.376 4.336 3.960 -0.000 0.000 0.424 156 G C -0.955 174.014 174.900 0.115 0.000 1.573 156 G CA -0.590 44.580 45.100 0.117 0.000 0.913 156 G HN 0.451 nan 8.290 nan 0.000 0.672 157 S N -1.116 114.668 115.700 0.141 0.000 2.671 157 S HA 0.797 5.266 4.470 -0.000 0.000 0.277 157 S C -1.028 173.671 174.600 0.166 0.000 1.165 157 S CA -0.312 57.977 58.200 0.149 0.000 0.822 157 S CB 2.013 65.382 63.200 0.281 0.000 1.150 157 S HN 1.855 nan 8.310 nan 0.000 0.479 158 c N 2.162 120.888 118.600 0.209 0.000 2.407 158 c HA 0.824 5.394 4.570 -0.000 0.000 0.328 158 c C -0.346 173.930 174.090 0.309 0.000 1.137 158 c CA -0.233 56.224 56.329 0.213 0.000 1.390 158 c CB -0.988 41.613 42.510 0.152 0.000 1.989 158 c HN 0.904 nan 8.230 nan 0.000 0.432 159 A N 7.730 130.693 122.820 0.238 0.000 2.802 159 A HA 0.666 4.986 4.320 -0.000 0.000 0.344 159 A C -2.730 174.919 177.584 0.109 0.000 1.215 159 A CA -1.170 50.960 52.037 0.156 0.000 0.821 159 A CB 0.116 19.118 19.000 0.003 0.000 1.099 159 A HN 0.703 nan 8.150 nan 0.000 0.479 160 P HA 0.162 nan 4.420 nan 0.000 0.264 160 P C 0.508 177.906 177.300 0.164 0.000 1.179 160 P CA 0.514 63.757 63.100 0.239 0.000 0.763 160 P CB 0.208 32.178 31.700 0.449 0.000 0.806 161 c N 0.730 119.417 118.600 0.146 0.000 5.319 161 c HA -0.122 4.448 4.570 -0.000 0.000 0.239 161 c C 1.160 175.281 174.090 0.052 0.000 1.472 161 c CA 0.291 56.687 56.329 0.112 0.000 1.403 161 c CB -2.518 40.104 42.510 0.188 0.000 2.126 161 c HN 0.803 nan 8.230 nan 0.000 0.613 162 A N 0.815 123.653 122.820 0.030 0.000 2.351 162 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 162 A C 0.186 177.846 177.584 0.126 0.000 1.087 162 A CA 0.493 52.560 52.037 0.050 0.000 0.798 162 A CB 0.221 19.231 19.000 0.018 0.000 1.033 162 A HN 0.466 nan 8.150 nan 0.000 0.488 163 D N 1.903 122.419 120.400 0.193 0.000 2.342 163 D HA 0.179 4.819 4.640 -0.000 0.000 0.260 163 D C 1.356 177.713 176.300 0.095 0.000 1.278 163 D CA 0.771 54.834 54.000 0.106 0.000 0.910 163 D CB 0.849 41.671 40.800 0.037 0.000 1.079 163 D HN 0.542 nan 8.370 nan 0.000 0.496 164 G N 2.968 111.808 108.800 0.067 0.000 2.598 164 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 164 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 164 G C 1.368 176.273 174.900 0.008 0.000 1.131 164 G CA 0.517 45.657 45.100 0.067 0.000 0.785 164 G HN 0.483 nan 8.290 nan 0.000 0.539 165 T N 0.522 115.047 114.554 -0.049 0.000 2.852 165 T HA -0.024 4.326 4.350 -0.000 0.000 0.256 165 T C 1.864 176.463 174.700 -0.169 0.000 1.038 165 T CA 1.096 63.146 62.100 -0.083 0.000 1.141 165 T CB -0.079 68.740 68.868 -0.083 0.000 0.869 165 T HN 0.154 nan 8.240 nan 0.000 0.439 166 D N 0.377 120.567 120.400 -0.350 0.000 2.249 166 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 166 D C -0.185 175.649 176.300 -0.778 0.000 0.962 166 D CA 0.794 54.382 54.000 -0.686 0.000 0.860 166 D CB 0.093 40.220 40.800 -1.123 0.000 0.955 166 D HN 0.383 nan 8.370 nan 0.000 0.505 167 F N 0.538 120.517 119.950 0.048 0.000 2.584 167 F HA 0.269 4.795 4.527 -0.000 0.000 0.328 167 F C -1.654 174.188 175.800 0.071 0.000 1.407 167 F CA -2.248 55.792 58.000 0.066 0.000 1.145 167 F CB 1.221 40.267 39.000 0.077 0.000 1.440 167 F HN -0.207 nan 8.300 nan 0.000 0.580 168 P HA -0.249 nan 4.420 nan 0.000 0.216 168 P C 1.215 178.603 177.300 0.146 0.000 1.153 168 P CA 1.653 64.826 63.100 0.122 0.000 0.858 168 P CB 0.427 32.173 31.700 0.077 0.000 0.789 169 Q N -0.700 119.200 119.800 0.168 0.000 2.291 169 Q HA -0.025 4.314 4.340 -0.000 0.000 0.205 169 Q C 2.300 178.415 176.000 0.191 0.000 0.970 169 Q CA 0.692 56.594 55.803 0.165 0.000 0.876 169 Q CB -0.389 28.449 28.738 0.167 0.000 0.935 169 Q HN 0.366 nan 8.270 nan 0.000 0.455 170 L N -0.737 120.619 121.223 0.221 0.000 2.456 170 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 170 L C 1.333 178.317 176.870 0.190 0.000 1.148 170 L CA 0.380 55.353 54.840 0.222 0.000 0.825 170 L CB 0.060 42.250 42.059 0.218 0.000 0.937 170 L HN 0.316 nan 8.230 nan 0.000 0.450 171 c N -1.889 116.810 118.600 0.166 0.000 3.125 171 c HA 0.094 4.663 4.570 -0.000 0.000 0.284 171 c C 2.186 176.355 174.090 0.131 0.000 1.386 171 c CA -0.678 55.739 56.329 0.147 0.000 1.763 171 c CB -0.294 42.293 42.510 0.129 0.000 2.377 171 c HN 0.483 nan 8.230 nan 0.000 0.620 172 Q N 0.898 120.773 119.800 0.124 0.000 2.135 172 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 172 Q C 1.568 177.625 176.000 0.095 0.000 0.981 172 Q CA 1.536 57.400 55.803 0.100 0.000 0.856 172 Q CB 0.048 28.842 28.738 0.093 0.000 0.902 172 Q HN 0.524 nan 8.270 nan 0.000 0.425 173 L N -0.648 120.633 121.223 0.097 0.000 2.509 173 L HA 0.048 4.388 4.340 -0.000 0.000 0.222 173 L C 0.598 177.578 176.870 0.183 0.000 1.123 173 L CA 0.409 55.296 54.840 0.078 0.000 0.856 173 L CB 0.544 42.596 42.059 -0.012 0.000 0.985 173 L HN 0.471 nan 8.230 nan 0.000 0.456 174 c N -3.879 114.844 118.600 0.205 0.000 3.355 174 c HA 0.454 5.024 4.570 -0.000 0.000 0.287 174 c C -2.675 171.516 174.090 0.169 0.000 1.036 174 c CA -2.247 54.238 56.329 0.261 0.000 1.246 174 c CB -0.447 42.272 42.510 0.347 0.000 1.754 174 c HN 0.017 nan 8.230 nan 0.000 0.592 175 P HA 0.236 nan 4.420 nan 0.000 0.259 175 P C 1.347 178.697 177.300 0.083 0.000 1.155 175 P CA 3.049 66.206 63.100 0.095 0.000 0.759 175 P CB 0.122 31.867 31.700 0.076 0.000 0.753 176 G N 2.702 111.548 108.800 0.077 0.000 2.258 176 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.233 176 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.233 176 G C 0.507 175.453 174.900 0.076 0.000 1.006 176 G CA -0.210 44.928 45.100 0.062 0.000 0.620 176 G HN 0.677 nan 8.290 nan 0.000 0.511 177 c N 1.148 119.811 118.600 0.106 0.000 3.899 177 c HA 0.032 4.602 4.570 -0.000 0.000 0.297 177 c C 1.806 175.961 174.090 0.109 0.000 1.371 177 c CA 0.491 56.896 56.329 0.127 0.000 2.088 177 c CB -2.099 40.482 42.510 0.119 0.000 1.346 177 c HN 1.987 nan 8.230 nan 0.000 0.658 178 G N -0.141 108.713 108.800 0.091 0.000 2.353 178 G HA2 0.244 4.204 3.960 -0.000 0.000 0.239 178 G HA3 0.244 4.204 3.960 -0.000 0.000 0.239 178 G C 0.566 175.475 174.900 0.015 0.000 1.295 178 G CA 0.417 45.538 45.100 0.035 0.000 0.884 178 G HN 1.017 nan 8.290 nan 0.000 0.537 179 c N 3.425 121.986 118.600 -0.065 0.000 2.365 179 c HA 0.663 5.233 4.570 -0.000 0.000 0.386 179 c C 0.995 174.734 174.090 -0.586 0.000 1.357 179 c CA 0.013 56.260 56.329 -0.136 0.000 1.747 179 c CB -2.853 39.677 42.510 0.034 0.000 2.487 179 c HN 0.958 nan 8.230 nan 0.000 0.585 180 S N -1.510 113.637 115.700 -0.923 0.000 2.636 180 S HA 0.275 4.745 4.470 -0.000 0.000 0.266 180 S C 0.597 174.812 174.600 -0.641 0.000 1.147 180 S CA 0.374 57.995 58.200 -0.965 0.000 0.815 180 S CB 0.594 63.583 63.200 -0.352 0.000 1.119 180 S HN 0.456 nan 8.310 nan 0.000 0.470 181 T N -0.220 114.224 114.554 -0.183 0.000 3.077 181 T HA 0.064 4.414 4.350 -0.000 0.000 0.269 181 T C 1.655 176.469 174.700 0.189 0.000 1.146 181 T CA 0.883 63.088 62.100 0.176 0.000 1.091 181 T CB -0.768 68.278 68.868 0.296 0.000 0.892 181 T HN 0.512 nan 8.240 nan 0.000 0.533 182 L N 0.738 122.002 121.223 0.068 0.000 2.131 182 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 182 L C 1.352 178.253 176.870 0.050 0.000 1.092 182 L CA 0.720 55.594 54.840 0.056 0.000 0.759 182 L CB -0.446 41.597 42.059 -0.026 0.000 0.903 182 L HN 0.341 nan 8.230 nan 0.000 0.435 183 N N 0.612 119.338 118.700 0.043 0.000 2.406 183 N HA -0.029 4.711 4.740 -0.000 0.000 0.251 183 N C 0.936 176.505 175.510 0.098 0.000 1.069 183 N CA -0.104 52.989 53.050 0.071 0.000 0.947 183 N CB 1.133 39.696 38.487 0.126 0.000 1.111 183 N HN 0.222 nan 8.380 nan 0.000 0.497 184 Q N 2.758 122.529 119.800 -0.049 0.000 2.443 184 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 184 Q C -0.207 175.756 176.000 -0.062 0.000 0.982 184 Q CA 1.499 57.223 55.803 -0.131 0.000 0.894 184 Q CB -0.212 28.321 28.738 -0.341 0.000 0.947 184 Q HN 0.600 nan 8.270 nan 0.000 0.480 185 Y N -0.403 119.988 120.300 0.152 0.000 2.607 185 Y HA 0.304 4.854 4.550 -0.000 0.000 0.266 185 Y C -0.339 175.665 175.900 0.175 0.000 1.178 185 Y CA -2.001 56.180 58.100 0.135 0.000 1.226 185 Y CB -0.022 38.501 38.460 0.104 0.000 1.144 185 Y HN 0.159 nan 8.280 nan 0.000 0.528 186 F N 0.905 120.971 119.950 0.193 0.000 2.375 186 F HA 0.609 5.136 4.527 -0.000 0.000 0.333 186 F C 0.910 176.779 175.800 0.115 0.000 1.104 186 F CA 0.448 58.531 58.000 0.140 0.000 1.149 186 F CB 0.519 39.584 39.000 0.108 0.000 1.190 186 F HN 0.271 nan 8.300 nan 0.000 0.533 187 G N 4.246 112.429 108.800 -1.029 0.000 2.782 187 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.228 187 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.228 187 G C -0.170 174.568 174.900 -0.271 0.000 1.372 187 G CA 0.016 44.653 45.100 -0.771 0.000 0.862 187 G HN 0.810 nan 8.290 nan 0.000 0.547 188 Y N 0.441 120.677 120.300 -0.106 0.000 2.070 188 Y HA -0.095 4.455 4.550 -0.000 0.000 0.280 188 Y C 3.438 179.350 175.900 0.020 0.000 1.148 188 Y CA 2.507 60.586 58.100 -0.034 0.000 1.125 188 Y CB -0.788 37.624 38.460 -0.081 0.000 0.975 188 Y HN 0.449 nan 8.280 nan 0.000 0.492 189 S N -0.442 115.376 115.700 0.197 0.000 2.423 189 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 189 S C 2.299 177.033 174.600 0.222 0.000 1.014 189 S CA 0.886 59.191 58.200 0.175 0.000 0.965 189 S CB -0.780 62.483 63.200 0.104 0.000 0.785 189 S HN 0.651 nan 8.310 nan 0.000 0.495 190 G N 1.381 110.292 108.800 0.186 0.000 2.394 190 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 190 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 190 G C 1.546 176.605 174.900 0.265 0.000 1.165 190 G CA 0.719 45.975 45.100 0.260 0.000 0.784 190 G HN 0.547 nan 8.290 nan 0.000 0.535 191 A N 0.394 123.308 122.820 0.157 0.000 1.933 191 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 191 A C 2.155 179.765 177.584 0.043 0.000 1.175 191 A CA 1.518 53.602 52.037 0.078 0.000 0.628 191 A CB -0.547 18.504 19.000 0.084 0.000 0.814 191 A HN 0.383 nan 8.150 nan 0.000 0.444 192 F N 0.627 120.577 119.950 -0.000 0.000 2.171 192 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 192 F C 2.140 177.930 175.800 -0.017 0.000 1.090 192 F CA 2.087 60.063 58.000 -0.040 0.000 1.293 192 F CB -0.124 38.835 39.000 -0.068 0.000 1.013 192 F HN 0.202 nan 8.300 nan 0.000 0.486 193 K N -0.418 120.014 120.400 0.054 0.000 2.097 193 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 193 K C 2.458 179.008 176.600 -0.082 0.000 1.050 193 K CA 1.383 57.708 56.287 0.064 0.000 0.938 193 K CB -0.733 31.965 32.500 0.331 0.000 0.718 193 K HN 0.485 nan 8.250 nan 0.000 0.442 194 c N 0.865 119.261 118.600 -0.339 0.000 2.413 194 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 194 c C 2.453 176.266 174.090 -0.462 0.000 1.265 194 c CA 0.801 56.601 56.329 -0.882 0.000 1.752 194 c CB -0.884 41.124 42.510 -0.836 0.000 1.998 194 c HN 0.624 nan 8.230 nan 0.000 0.489 195 L N 1.468 122.467 121.223 -0.373 0.000 2.049 195 L HA 0.054 4.394 4.340 -0.000 0.000 0.203 195 L C 2.602 179.311 176.870 -0.269 0.000 1.074 195 L CA 2.160 56.816 54.840 -0.306 0.000 0.749 195 L CB -1.144 40.730 42.059 -0.307 0.000 0.907 195 L HN 0.236 nan 8.230 nan 0.000 0.439 196 K N -0.037 120.120 120.400 -0.406 0.000 2.044 196 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 196 K C 1.589 178.133 176.600 -0.093 0.000 1.049 196 K CA 2.125 58.275 56.287 -0.227 0.000 0.927 196 K CB -0.577 31.736 32.500 -0.312 0.000 0.713 196 K HN 0.426 nan 8.250 nan 0.000 0.443 197 D N -0.683 119.669 120.400 -0.079 0.000 2.350 197 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 197 D C 1.065 177.344 176.300 -0.036 0.000 0.968 197 D CA 1.257 55.253 54.000 -0.007 0.000 0.894 197 D CB -0.065 40.791 40.800 0.093 0.000 0.909 197 D HN 0.582 nan 8.370 nan 0.000 0.520 198 G N -0.175 108.574 108.800 -0.086 0.000 2.157 198 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 198 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 198 G C 1.201 176.051 174.900 -0.084 0.000 0.979 198 G CA 0.662 45.716 45.100 -0.077 0.000 0.650 198 G HN 0.509 nan 8.290 nan 0.000 0.529 199 A N -0.328 122.417 122.820 -0.125 0.000 1.897 199 A HA 0.578 4.898 4.320 -0.000 0.000 0.215 199 A C 1.743 179.244 177.584 -0.138 0.000 1.181 199 A CA 2.236 54.198 52.037 -0.126 0.000 0.620 199 A CB -0.199 18.681 19.000 -0.200 0.000 0.821 199 A HN 1.863 nan 8.150 nan 0.000 0.443 200 G N -2.056 106.634 108.800 -0.184 0.000 2.568 200 G HA2 0.464 4.424 3.960 -0.000 0.000 0.313 200 G HA3 0.464 4.424 3.960 -0.000 0.000 0.313 200 G C -0.522 174.296 174.900 -0.138 0.000 1.227 200 G CA -0.083 44.912 45.100 -0.175 0.000 0.979 200 G HN 0.032 nan 8.290 nan 0.000 0.486 201 D N -1.307 119.018 120.400 -0.125 0.000 2.355 201 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 201 D C 0.366 176.694 176.300 0.047 0.000 1.010 201 D CA 0.641 54.629 54.000 -0.020 0.000 0.875 201 D CB 1.512 42.253 40.800 -0.098 0.000 0.966 201 D HN 0.135 nan 8.370 nan 0.000 0.512 202 V N -0.026 119.807 119.914 -0.135 0.000 3.012 202 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 202 V C -1.845 173.968 176.094 -0.468 0.000 1.166 202 V CA -0.801 61.347 62.300 -0.252 0.000 0.974 202 V CB 2.165 33.808 31.823 -0.301 0.000 1.040 202 V HN 0.022 nan 8.190 nan 0.000 0.428 203 A N 5.341 127.905 122.820 -0.426 0.000 2.335 203 A HA 0.827 5.147 4.320 -0.000 0.000 0.304 203 A C -1.261 176.130 177.584 -0.322 0.000 1.118 203 A CA -0.342 51.496 52.037 -0.331 0.000 0.757 203 A CB 0.729 19.676 19.000 -0.088 0.000 1.188 203 A HN 0.720 nan 8.150 nan 0.000 0.460 204 F N 3.233 123.183 119.950 -0.001 0.000 2.377 204 F HA 0.442 4.969 4.527 -0.000 0.000 0.360 204 F C 0.833 176.736 175.800 0.171 0.000 1.147 204 F CA -0.071 57.984 58.000 0.091 0.000 1.170 204 F CB 0.804 39.852 39.000 0.081 0.000 1.339 204 F HN 0.522 nan 8.300 nan 0.000 0.552 205 V N 0.236 120.356 119.914 0.342 0.000 3.329 205 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 205 V C -0.588 175.712 176.094 0.344 0.000 1.375 205 V CA -1.311 61.226 62.300 0.395 0.000 1.015 205 V CB 1.735 33.732 31.823 0.290 0.000 1.155 205 V HN 0.448 nan 8.190 nan 0.000 0.479 206 K N -0.413 120.071 120.400 0.139 0.000 2.245 206 K HA 0.486 4.806 4.320 -0.000 0.000 0.234 206 K C 1.197 177.724 176.600 -0.122 0.000 1.021 206 K CA 0.023 56.312 56.287 0.004 0.000 0.898 206 K CB 0.916 33.188 32.500 -0.381 0.000 1.163 206 K HN 0.900 nan 8.250 nan 0.000 0.459 207 H N -0.236 118.744 119.070 -0.150 0.000 2.457 207 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 207 H C 1.190 176.342 175.328 -0.293 0.000 1.092 207 H CA 1.896 57.742 56.048 -0.336 0.000 1.309 207 H CB -0.158 29.098 29.762 -0.844 0.000 1.382 207 H HN 0.673 nan 8.280 nan 0.000 0.535 208 S N 0.165 115.364 115.700 -0.836 0.000 2.503 208 S HA -0.023 4.447 4.470 -0.000 0.000 0.217 208 S C 1.771 176.189 174.600 -0.303 0.000 0.999 208 S CA 0.411 58.322 58.200 -0.482 0.000 0.914 208 S CB -0.331 62.458 63.200 -0.684 0.000 0.782 208 S HN 0.384 nan 8.310 nan 0.000 0.520 209 T N 3.216 117.527 114.554 -0.404 0.000 2.624 209 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 209 T C 1.561 175.918 174.700 -0.572 0.000 1.041 209 T CA 1.839 63.700 62.100 -0.398 0.000 1.159 209 T CB -0.587 68.118 68.868 -0.273 0.000 0.863 209 T HN 0.493 nan 8.240 nan 0.000 0.434 210 I N -0.084 120.067 120.570 -0.700 0.000 2.394 210 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 210 I C 1.711 177.348 176.117 -0.800 0.000 1.136 210 I CA 1.334 61.992 61.300 -1.069 0.000 1.425 210 I CB -0.117 37.314 38.000 -0.949 0.000 1.079 210 I HN 0.138 nan 8.210 nan 0.000 0.425 211 F N 1.183 120.914 119.950 -0.365 0.000 2.234 211 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 211 F C 2.367 178.019 175.800 -0.247 0.000 1.087 211 F CA 1.214 59.066 58.000 -0.247 0.000 1.340 211 F CB -0.492 38.396 39.000 -0.187 0.000 1.031 211 F HN 0.097 nan 8.300 nan 0.000 0.500 212 E N -0.414 119.693 120.200 -0.154 0.000 2.427 212 E HA -0.081 4.268 4.350 -0.000 0.000 0.196 212 E C 1.318 177.809 176.600 -0.181 0.000 1.028 212 E CA 0.476 56.781 56.400 -0.158 0.000 0.864 212 E CB -0.089 29.499 29.700 -0.186 0.000 0.813 212 E HN 0.455 nan 8.360 nan 0.000 0.514 213 N N -0.313 118.211 118.700 -0.294 0.000 2.257 213 N HA 0.125 4.865 4.740 -0.000 0.000 0.200 213 N C -0.227 175.183 175.510 -0.167 0.000 1.163 213 N CA 0.239 53.147 53.050 -0.236 0.000 0.891 213 N CB 1.323 39.604 38.487 -0.344 0.000 1.067 213 N HN 0.030 nan 8.380 nan 0.000 0.497 214 L N 0.914 122.003 121.223 -0.224 0.000 2.415 214 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 214 L C 0.859 177.678 176.870 -0.085 0.000 0.984 214 L CA -0.363 54.399 54.840 -0.130 0.000 0.853 214 L CB 1.938 43.898 42.059 -0.165 0.000 1.215 214 L HN -0.115 nan 8.230 nan 0.000 0.419 215 A N 2.718 125.518 122.820 -0.033 0.000 1.968 215 A HA 0.025 4.344 4.320 -0.000 0.000 0.217 215 A C 0.821 178.414 177.584 0.015 0.000 1.169 215 A CA 0.898 52.933 52.037 -0.003 0.000 0.638 215 A CB -0.181 18.818 19.000 -0.002 0.000 0.812 215 A HN 0.688 nan 8.150 nan 0.000 0.446 216 N N -0.167 118.540 118.700 0.011 0.000 2.455 216 N HA 0.162 4.902 4.740 -0.000 0.000 0.280 216 N C 0.538 176.063 175.510 0.025 0.000 1.055 216 N CA -0.129 52.935 53.050 0.023 0.000 0.961 216 N CB 1.569 40.071 38.487 0.024 0.000 1.121 216 N HN 0.397 nan 8.380 nan 0.000 0.476 217 K N 2.063 122.487 120.400 0.040 0.000 2.147 217 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 217 K C 1.544 178.168 176.600 0.041 0.000 1.049 217 K CA 1.167 57.482 56.287 0.046 0.000 0.936 217 K CB 0.011 32.548 32.500 0.060 0.000 0.722 217 K HN 0.595 nan 8.250 nan 0.000 0.446 218 A N 1.542 124.385 122.820 0.038 0.000 1.940 218 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 218 A C 1.622 179.238 177.584 0.054 0.000 1.176 218 A CA 1.989 54.049 52.037 0.039 0.000 0.631 218 A CB -0.431 18.588 19.000 0.031 0.000 0.814 218 A HN 0.406 nan 8.150 nan 0.000 0.446 219 D N -0.680 119.757 120.400 0.061 0.000 2.149 219 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 219 D C 2.144 178.544 176.300 0.165 0.000 0.972 219 D CA 0.820 54.883 54.000 0.105 0.000 0.835 219 D CB -0.311 40.544 40.800 0.091 0.000 0.966 219 D HN 0.441 nan 8.370 nan 0.000 0.476 220 R N 0.788 121.333 120.500 0.077 0.000 2.148 220 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 220 R C 1.280 177.658 176.300 0.131 0.000 1.103 220 R CA 0.690 56.817 56.100 0.046 0.000 0.983 220 R CB -0.028 30.195 30.300 -0.128 0.000 0.874 220 R HN 0.121 nan 8.270 nan 0.000 0.451 221 D N 0.739 121.195 120.400 0.093 0.000 2.351 221 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 221 D C 1.308 177.644 176.300 0.061 0.000 0.968 221 D CA 0.929 54.971 54.000 0.068 0.000 0.899 221 D CB 0.098 40.923 40.800 0.042 0.000 0.907 221 D HN 0.124 nan 8.370 nan 0.000 0.514 222 Q N -0.430 119.426 119.800 0.093 0.000 2.365 222 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 222 Q C -0.360 175.494 176.000 -0.245 0.000 0.929 222 Q CA 0.102 55.869 55.803 -0.060 0.000 0.948 222 Q CB 0.105 28.786 28.738 -0.094 0.000 1.043 222 Q HN 0.381 nan 8.270 nan 0.000 0.505 223 Y N -0.584 119.707 120.300 -0.014 0.000 2.602 223 Y HA 0.470 5.019 4.550 -0.000 0.000 0.342 223 Y C 0.410 176.295 175.900 -0.026 0.000 1.029 223 Y CA -0.972 57.120 58.100 -0.013 0.000 1.080 223 Y CB 1.798 40.277 38.460 0.032 0.000 1.284 223 Y HN -0.146 nan 8.280 nan 0.000 0.485 224 E N 0.588 120.862 120.200 0.124 0.000 2.460 224 E HA 0.629 4.979 4.350 -0.000 0.000 0.277 224 E C -1.784 174.849 176.600 0.056 0.000 1.010 224 E CA -0.994 55.438 56.400 0.054 0.000 0.838 224 E CB 2.813 32.501 29.700 -0.020 0.000 1.448 224 E HN 0.355 nan 8.360 nan 0.000 0.462 225 L N 1.336 122.585 121.223 0.043 0.000 2.342 225 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 225 L C -0.809 176.079 176.870 0.029 0.000 1.008 225 L CA -0.929 53.948 54.840 0.061 0.000 0.818 225 L CB 1.260 43.384 42.059 0.107 0.000 1.296 225 L HN 0.272 nan 8.230 nan 0.000 0.427 226 L N 1.888 123.140 121.223 0.047 0.000 2.265 226 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 226 L C -0.521 176.395 176.870 0.077 0.000 1.058 226 L CA -0.444 54.423 54.840 0.046 0.000 0.809 226 L CB 1.198 43.311 42.059 0.089 0.000 1.179 226 L HN 0.651 nan 8.230 nan 0.000 0.429 227 c N 3.044 121.671 118.600 0.046 0.000 2.351 227 c HA 0.288 4.858 4.570 -0.000 0.000 0.359 227 c C 1.934 176.045 174.090 0.035 0.000 1.193 227 c CA -0.829 55.519 56.329 0.032 0.000 2.270 227 c CB 1.193 43.705 42.510 0.005 0.000 2.369 227 c HN 0.809 nan 8.230 nan 0.000 0.553 228 L N 1.449 122.681 121.223 0.014 0.000 2.450 228 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 228 L C 1.647 178.526 176.870 0.015 0.000 1.149 228 L CA 1.253 56.104 54.840 0.018 0.000 0.816 228 L CB -0.471 41.584 42.059 -0.007 0.000 0.932 228 L HN 0.815 nan 8.230 nan 0.000 0.449 229 D N -1.813 118.590 120.400 0.006 0.000 2.358 229 D HA -0.076 4.563 4.640 -0.000 0.000 0.224 229 D C 0.104 176.413 176.300 0.015 0.000 1.123 229 D CA -0.234 53.770 54.000 0.006 0.000 0.833 229 D CB -0.360 40.438 40.800 -0.005 0.000 0.946 229 D HN 0.115 nan 8.370 nan 0.000 0.505 230 N N 0.266 118.982 118.700 0.028 0.000 2.754 230 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 230 N C -0.497 175.024 175.510 0.018 0.000 1.093 230 N CA 1.422 54.493 53.050 0.035 0.000 0.699 230 N CB -1.961 36.550 38.487 0.040 0.000 1.016 230 N HN 0.686 nan 8.380 nan 0.000 0.552 231 T N -3.132 111.427 114.554 0.008 0.000 2.864 231 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 231 T C -0.022 174.669 174.700 -0.014 0.000 1.082 231 T CA -0.943 61.153 62.100 -0.007 0.000 1.009 231 T CB 2.723 71.587 68.868 -0.008 0.000 1.234 231 T HN 0.161 nan 8.240 nan 0.000 0.526 232 R N 0.182 120.665 120.500 -0.027 0.000 2.803 232 R HA 0.740 5.080 4.340 -0.000 0.000 0.276 232 R C -0.706 175.584 176.300 -0.017 0.000 0.978 232 R CA -1.034 55.047 56.100 -0.032 0.000 0.939 232 R CB 2.149 32.408 30.300 -0.068 0.000 1.179 232 R HN 0.590 nan 8.270 nan 0.000 0.472 233 K N 1.378 121.777 120.400 -0.001 0.000 2.482 233 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 233 K C -2.731 173.884 176.600 0.025 0.000 0.969 233 K CA -2.132 54.159 56.287 0.007 0.000 0.842 233 K CB 2.326 34.831 32.500 0.008 0.000 1.359 233 K HN 0.252 nan 8.250 nan 0.000 0.441 234 P HA -0.098 nan 4.420 nan 0.000 0.268 234 P C 0.910 178.262 177.300 0.087 0.000 1.208 234 P CA -0.259 62.870 63.100 0.049 0.000 0.777 234 P CB 0.478 32.203 31.700 0.042 0.000 0.875 235 V N -0.479 119.495 119.914 0.100 0.000 2.720 235 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 235 V C 1.317 177.620 176.094 0.349 0.000 1.082 235 V CA 2.108 64.495 62.300 0.145 0.000 1.101 235 V CB -1.346 30.457 31.823 -0.034 0.000 0.693 235 V HN 0.555 nan 8.190 nan 0.000 0.479 236 D N 0.453 121.041 120.400 0.313 0.000 2.349 236 D HA -0.110 4.530 4.640 -0.000 0.000 0.224 236 D C 1.271 177.568 176.300 -0.004 0.000 1.029 236 D CA 0.542 54.752 54.000 0.350 0.000 0.879 236 D CB -0.180 40.773 40.800 0.254 0.000 0.906 236 D HN 0.674 nan 8.370 nan 0.000 0.528 237 E N -0.031 120.165 120.200 -0.007 0.000 2.411 237 E HA 0.041 4.391 4.350 -0.000 0.000 0.204 237 E C 0.522 177.034 176.600 -0.147 0.000 1.059 237 E CA -0.450 55.865 56.400 -0.142 0.000 1.112 237 E CB -0.054 29.612 29.700 -0.056 0.000 1.168 237 E HN 0.450 nan 8.360 nan 0.000 0.445 238 Y N 0.013 120.319 120.300 0.010 0.000 2.256 238 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 238 Y C 1.621 177.427 175.900 -0.157 0.000 1.155 238 Y CA 0.751 58.836 58.100 -0.025 0.000 1.203 238 Y CB -0.422 38.048 38.460 0.016 0.000 0.980 238 Y HN -0.135 nan 8.280 nan 0.000 0.530 239 K N 0.204 120.276 120.400 -0.547 0.000 2.280 239 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 239 K C 0.379 176.952 176.600 -0.044 0.000 1.047 239 K CA 1.421 57.448 56.287 -0.435 0.000 0.942 239 K CB -0.104 32.135 32.500 -0.435 0.000 0.739 239 K HN 0.505 nan 8.250 nan 0.000 0.457 240 D N -0.966 119.398 120.400 -0.060 0.000 2.440 240 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 240 D C -0.402 175.878 176.300 -0.034 0.000 1.150 240 D CA 0.128 54.107 54.000 -0.034 0.000 0.832 240 D CB 0.590 41.354 40.800 -0.059 0.000 0.992 240 D HN 0.038 nan 8.370 nan 0.000 0.502 241 c N 2.856 121.468 118.600 0.020 0.000 3.166 241 c HA 0.171 4.741 4.570 -0.000 0.000 0.277 241 c C -0.835 173.328 174.090 0.121 0.000 0.984 241 c CA -0.481 55.858 56.329 0.017 0.000 1.142 241 c CB -0.932 41.602 42.510 0.040 0.000 1.721 241 c HN 0.427 nan 8.230 nan 0.000 0.628 242 H N 1.053 120.177 119.070 0.091 0.000 2.907 242 H HA 0.503 5.058 4.556 -0.000 0.000 0.361 242 H C 0.008 175.433 175.328 0.160 0.000 1.194 242 H CA -0.885 55.258 56.048 0.159 0.000 1.152 242 H CB 0.951 30.840 29.762 0.212 0.000 1.867 242 H HN 0.307 nan 8.280 nan 0.000 0.561 243 L N -0.078 121.327 121.223 0.304 0.000 2.249 243 L HA 0.361 4.701 4.340 -0.000 0.000 0.207 243 L C 0.903 177.914 176.870 0.234 0.000 1.090 243 L CA 1.112 56.074 54.840 0.204 0.000 0.802 243 L CB -0.020 42.166 42.059 0.210 0.000 0.947 243 L HN 0.825 nan 8.230 nan 0.000 0.453 244 A N -0.849 122.217 122.820 0.409 0.000 2.489 244 A HA 0.474 4.794 4.320 -0.000 0.000 0.293 244 A C -1.619 176.132 177.584 0.279 0.000 1.004 244 A CA -0.650 51.598 52.037 0.351 0.000 0.626 244 A CB 0.852 19.957 19.000 0.174 0.000 1.345 244 A HN 0.055 nan 8.150 nan 0.000 0.447 245 Q N 0.106 119.968 119.800 0.103 0.000 2.293 245 Q HA 0.601 4.941 4.340 -0.000 0.000 0.261 245 Q C -0.450 175.441 176.000 -0.181 0.000 0.960 245 Q CA -0.842 54.900 55.803 -0.100 0.000 0.882 245 Q CB 2.348 30.965 28.738 -0.202 0.000 1.275 245 Q HN 1.210 nan 8.270 nan 0.000 0.445 246 V N -0.509 119.187 119.914 -0.363 0.000 3.001 246 V HA 0.719 4.838 4.120 -0.000 0.000 0.314 246 V C -2.811 173.007 176.094 -0.460 0.000 1.099 246 V CA -3.043 58.940 62.300 -0.528 0.000 0.989 246 V CB 1.631 33.060 31.823 -0.657 0.000 1.040 246 V HN 0.556 nan 8.190 nan 0.000 0.434 247 P HA 0.295 nan 4.420 nan 0.000 0.272 247 P C -0.147 177.299 177.300 0.244 0.000 1.230 247 P CA 0.089 63.142 63.100 -0.079 0.000 0.788 247 P CB 0.403 31.994 31.700 -0.182 0.000 0.949 248 S N 0.175 116.168 115.700 0.487 0.000 2.573 248 S HA 0.053 4.523 4.470 -0.000 0.000 0.277 248 S C 0.283 175.334 174.600 0.751 0.000 1.346 248 S CA -0.224 58.426 58.200 0.750 0.000 1.034 248 S CB -0.408 63.144 63.200 0.586 0.000 0.879 248 S HN 0.417 nan 8.310 nan 0.000 0.528 249 H N 0.783 120.199 119.070 0.578 0.000 2.690 249 H HA 0.330 4.886 4.556 -0.000 0.000 0.365 249 H C 0.616 176.162 175.328 0.364 0.000 1.142 249 H CA -0.073 56.233 56.048 0.431 0.000 1.417 249 H CB 0.655 30.657 29.762 0.400 0.000 1.446 249 H HN 0.656 nan 8.280 nan 0.000 0.599 250 T N -1.001 113.770 114.554 0.361 0.000 2.909 250 T HA 0.357 4.707 4.350 -0.000 0.000 0.299 250 T C -0.471 174.350 174.700 0.202 0.000 1.073 250 T CA -1.034 61.195 62.100 0.214 0.000 0.999 250 T CB 1.213 70.016 68.868 -0.108 0.000 1.098 250 T HN 0.236 nan 8.240 nan 0.000 0.477 251 V N 2.823 122.870 119.914 0.222 0.000 2.555 251 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 251 V C 0.779 176.907 176.094 0.057 0.000 1.044 251 V CA -0.389 62.022 62.300 0.186 0.000 1.026 251 V CB 0.720 32.701 31.823 0.263 0.000 0.981 251 V HN 0.957 nan 8.190 nan 0.000 0.480 252 V N 2.034 121.950 119.914 0.003 0.000 3.019 252 V HA 1.096 5.216 4.120 -0.000 0.000 0.317 252 V C -0.119 175.946 176.094 -0.049 0.000 1.094 252 V CA -0.418 61.876 62.300 -0.010 0.000 1.000 252 V CB 1.638 33.471 31.823 0.016 0.000 1.060 252 V HN 1.221 nan 8.190 nan 0.000 0.443 253 A N 2.075 124.881 122.820 -0.023 0.000 2.588 253 A HA 0.788 5.107 4.320 -0.000 0.000 0.290 253 A C -0.365 177.213 177.584 -0.010 0.000 1.136 253 A CA -1.186 50.831 52.037 -0.034 0.000 0.681 253 A CB 1.300 20.287 19.000 -0.022 0.000 1.282 253 A HN 0.910 nan 8.150 nan 0.000 0.421 254 R N -0.023 120.468 120.500 -0.014 0.000 2.738 254 R HA 0.249 4.588 4.340 -0.000 0.000 0.268 254 R C 1.267 177.573 176.300 0.010 0.000 1.062 254 R CA 0.575 56.673 56.100 -0.004 0.000 1.158 254 R CB 0.633 30.927 30.300 -0.010 0.000 1.046 254 R HN 0.775 nan 8.270 nan 0.000 0.493 255 S N 1.298 117.007 115.700 0.014 0.000 2.425 255 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 255 S C 0.743 175.354 174.600 0.018 0.000 1.024 255 S CA 0.433 58.648 58.200 0.024 0.000 0.951 255 S CB 0.298 63.515 63.200 0.027 0.000 0.796 255 S HN 0.508 nan 8.310 nan 0.000 0.498 256 M N 0.753 120.359 119.600 0.010 0.000 2.243 256 M HA 0.505 4.984 4.480 -0.000 0.000 0.324 256 M C 0.373 176.677 176.300 0.007 0.000 1.031 256 M CA 0.234 55.540 55.300 0.009 0.000 0.949 256 M CB 1.319 33.922 32.600 0.005 0.000 1.615 256 M HN 0.344 nan 8.290 nan 0.000 0.430 257 G N 3.070 111.877 108.800 0.011 0.000 2.323 257 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.292 257 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.292 257 G C 0.470 175.375 174.900 0.008 0.000 1.040 257 G CA 0.429 45.535 45.100 0.010 0.000 0.942 257 G HN 1.107 nan 8.290 nan 0.000 0.506 258 G N -0.677 108.130 108.800 0.012 0.000 2.712 258 G HA2 0.284 4.243 3.960 -0.000 0.000 0.212 258 G HA3 0.284 4.243 3.960 -0.000 0.000 0.212 258 G C 0.950 175.860 174.900 0.016 0.000 1.142 258 G CA 0.648 45.753 45.100 0.009 0.000 0.789 258 G HN 1.009 nan 8.290 nan 0.000 0.535 259 K N 0.121 120.539 120.400 0.029 0.000 3.160 259 K HA -0.187 4.133 4.320 -0.000 0.000 0.280 259 K C 1.662 178.302 176.600 0.068 0.000 1.154 259 K CA 0.809 57.122 56.287 0.044 0.000 0.822 259 K CB -0.805 31.717 32.500 0.037 0.000 1.239 259 K HN 0.624 nan 8.250 nan 0.000 0.489 260 E N 1.299 121.540 120.200 0.068 0.000 2.153 260 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 260 E C 1.256 177.946 176.600 0.151 0.000 0.988 260 E CA 2.141 58.599 56.400 0.097 0.000 0.811 260 E CB -0.163 29.580 29.700 0.073 0.000 0.746 260 E HN 0.611 nan 8.360 nan 0.000 0.466 261 D N 1.837 122.317 120.400 0.132 0.000 2.117 261 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 261 D C 2.334 178.749 176.300 0.192 0.000 0.982 261 D CA 0.916 55.019 54.000 0.172 0.000 0.828 261 D CB -0.752 40.121 40.800 0.122 0.000 0.967 261 D HN 0.314 nan 8.370 nan 0.000 0.464 262 L N -0.056 121.248 121.223 0.134 0.000 2.156 262 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 262 L C 2.796 179.746 176.870 0.133 0.000 1.095 262 L CA 0.436 55.343 54.840 0.112 0.000 0.770 262 L CB -0.292 41.814 42.059 0.079 0.000 0.914 262 L HN -0.039 nan 8.230 nan 0.000 0.439 263 I N -0.796 119.873 120.570 0.165 0.000 2.226 263 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 263 I C 2.481 178.734 176.117 0.227 0.000 1.100 263 I CA 1.572 62.995 61.300 0.205 0.000 1.374 263 I CB -0.380 37.729 38.000 0.183 0.000 1.057 263 I HN 0.516 nan 8.210 nan 0.000 0.413 264 W N 2.429 123.777 121.300 0.080 0.000 2.381 264 W HA -0.229 4.431 4.660 -0.000 0.000 0.301 264 W C 2.287 178.859 176.519 0.088 0.000 1.205 264 W CA 1.788 59.177 57.345 0.073 0.000 1.285 264 W CB -0.126 29.377 29.460 0.072 0.000 1.133 264 W HN 0.229 nan 8.180 nan 0.000 0.521 265 E N 0.834 120.992 120.200 -0.070 0.000 2.085 265 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 265 E C 2.324 178.832 176.600 -0.154 0.000 0.994 265 E CA 1.697 57.994 56.400 -0.170 0.000 0.801 265 E CB -0.486 29.218 29.700 0.006 0.000 0.743 265 E HN 0.263 nan 8.360 nan 0.000 0.453 266 L N 0.808 122.006 121.223 -0.042 0.000 1.994 266 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 266 L C 2.191 179.069 176.870 0.013 0.000 1.071 266 L CA 1.682 56.532 54.840 0.017 0.000 0.745 266 L CB -0.440 41.680 42.059 0.102 0.000 0.892 266 L HN 0.217 nan 8.230 nan 0.000 0.431 267 L N -0.282 120.904 121.223 -0.061 0.000 2.141 267 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 267 L C 2.343 179.114 176.870 -0.165 0.000 1.094 267 L CA 1.315 56.064 54.840 -0.152 0.000 0.763 267 L CB -0.780 40.988 42.059 -0.485 0.000 0.908 267 L HN 0.436 nan 8.230 nan 0.000 0.437 268 N N 0.071 118.455 118.700 -0.527 0.000 2.142 268 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 268 N C 1.915 177.306 175.510 -0.199 0.000 1.023 268 N CA 1.361 54.057 53.050 -0.590 0.000 0.852 268 N CB 0.060 37.856 38.487 -1.151 0.000 0.998 268 N HN 0.289 nan 8.380 nan 0.000 0.424 269 Q N -0.662 119.063 119.800 -0.125 0.000 2.123 269 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 269 Q C 1.997 178.086 176.000 0.148 0.000 0.966 269 Q CA 1.210 57.032 55.803 0.032 0.000 0.845 269 Q CB -0.134 28.643 28.738 0.065 0.000 0.907 269 Q HN 0.486 nan 8.270 nan 0.000 0.439 270 A N 1.849 124.768 122.820 0.165 0.000 1.933 270 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 270 A C 2.076 179.769 177.584 0.182 0.000 1.175 270 A CA 1.732 53.950 52.037 0.302 0.000 0.628 270 A CB -0.588 18.672 19.000 0.434 0.000 0.814 270 A HN 0.531 nan 8.150 nan 0.000 0.444 271 Q N -0.564 119.306 119.800 0.116 0.000 2.224 271 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 271 Q C 1.515 177.515 176.000 0.001 0.000 0.970 271 Q CA 1.452 57.283 55.803 0.047 0.000 0.865 271 Q CB -0.362 28.432 28.738 0.095 0.000 0.922 271 Q HN 0.754 nan 8.270 nan 0.000 0.445 272 E N 0.465 120.647 120.200 -0.030 0.000 2.046 272 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 272 E C 1.740 178.196 176.600 -0.240 0.000 0.982 272 E CA 1.206 57.531 56.400 -0.126 0.000 0.800 272 E CB -0.055 29.538 29.700 -0.177 0.000 0.756 272 E HN 0.593 nan 8.360 nan 0.000 0.449 273 H N -0.955 117.934 119.070 -0.301 0.000 2.363 273 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 273 H C 0.655 175.523 175.328 -0.766 0.000 1.074 273 H CA 1.171 56.822 56.048 -0.661 0.000 1.354 273 H CB 0.203 29.290 29.762 -1.125 0.000 1.397 273 H HN 0.075 nan 8.280 nan 0.000 0.516 274 F N -0.290 119.734 119.950 0.123 0.000 2.764 274 F HA 0.344 4.871 4.527 -0.000 0.000 0.310 274 F C 1.311 177.003 175.800 -0.179 0.000 1.124 274 F CA -0.292 57.703 58.000 -0.007 0.000 1.252 274 F CB 0.056 39.117 39.000 0.101 0.000 1.010 274 F HN 0.041 nan 8.300 nan 0.000 0.518 275 G N 0.066 108.853 108.800 -0.021 0.000 2.570 275 G HA2 0.130 4.089 3.960 -0.000 0.000 0.276 275 G HA3 0.130 4.089 3.960 -0.000 0.000 0.276 275 G C 0.087 174.984 174.900 -0.005 0.000 1.346 275 G CA -0.655 44.428 45.100 -0.028 0.000 1.034 275 G HN -0.114 nan 8.290 nan 0.000 0.512 276 K N 1.143 121.570 120.400 0.045 0.000 2.466 276 K HA -0.002 4.318 4.320 -0.000 0.000 0.278 276 K C 0.069 176.648 176.600 -0.036 0.000 1.048 276 K CA 0.667 56.932 56.287 -0.037 0.000 1.088 276 K CB 0.260 32.676 32.500 -0.141 0.000 0.884 276 K HN 0.612 nan 8.250 nan 0.000 0.478 277 D N 2.068 122.441 120.400 -0.046 0.000 3.077 277 D HA -0.192 4.448 4.640 -0.000 0.000 0.217 277 D C 0.705 176.992 176.300 -0.021 0.000 1.162 277 D CA 0.954 54.935 54.000 -0.032 0.000 0.943 277 D CB -0.071 40.715 40.800 -0.023 0.000 1.122 277 D HN 0.487 nan 8.370 nan 0.000 0.413 278 K N 0.056 120.444 120.400 -0.020 0.000 2.137 278 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 278 K C 1.213 177.815 176.600 0.004 0.000 1.052 278 K CA 0.543 56.817 56.287 -0.022 0.000 0.961 278 K CB 0.354 32.827 32.500 -0.046 0.000 0.741 278 K HN 0.208 nan 8.250 nan 0.000 0.452 279 S N 0.059 115.790 115.700 0.051 0.000 2.548 279 S HA 0.354 4.824 4.470 -0.000 0.000 0.286 279 S C 0.119 174.762 174.600 0.072 0.000 1.098 279 S CA -0.674 57.594 58.200 0.113 0.000 0.930 279 S CB 1.352 64.751 63.200 0.332 0.000 1.070 279 S HN -0.119 nan 8.310 nan 0.000 0.480 280 K N 2.224 122.667 120.400 0.072 0.000 2.404 280 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 280 K C 0.470 177.095 176.600 0.042 0.000 1.023 280 K CA 0.469 56.779 56.287 0.039 0.000 1.094 280 K CB 0.240 32.763 32.500 0.039 0.000 0.841 280 K HN 0.562 nan 8.250 nan 0.000 0.523 281 E N -0.782 119.459 120.200 0.069 0.000 2.206 281 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 281 E C -0.382 176.076 176.600 -0.236 0.000 0.935 281 E CA 0.324 56.735 56.400 0.017 0.000 0.875 281 E CB 0.314 30.107 29.700 0.155 0.000 0.841 281 E HN 0.042 nan 8.360 nan 0.000 0.477 282 F N 0.315 119.981 119.950 -0.473 0.000 2.619 282 F HA 0.481 5.008 4.527 -0.000 0.000 0.308 282 F C -1.768 173.858 175.800 -0.291 0.000 1.097 282 F CA -0.860 56.748 58.000 -0.655 0.000 0.953 282 F CB 1.727 39.884 39.000 -1.405 0.000 1.287 282 F HN -0.324 nan 8.300 nan 0.000 0.446 283 Q N 4.951 124.033 119.800 -1.198 0.000 2.321 283 Q HA 0.472 4.812 4.340 -0.000 0.000 0.270 283 Q C 0.163 175.410 176.000 -1.255 0.000 1.032 283 Q CA -0.493 54.792 55.803 -0.865 0.000 0.784 283 Q CB 2.404 30.852 28.738 -0.483 0.000 1.264 283 Q HN 0.787 nan 8.270 nan 0.000 0.448 284 L N 0.890 121.533 121.223 -0.966 0.000 2.131 284 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 284 L C 0.357 176.708 176.870 -0.865 0.000 1.087 284 L CA 1.008 55.233 54.840 -1.026 0.000 0.767 284 L CB 0.063 41.307 42.059 -1.358 0.000 0.917 284 L HN 0.657 nan 8.230 nan 0.000 0.441 285 F N -0.340 119.419 119.950 -0.318 0.000 2.730 285 F HA 0.212 4.738 4.527 -0.000 0.000 0.295 285 F C 0.847 176.515 175.800 -0.220 0.000 1.143 285 F CA -0.518 57.331 58.000 -0.251 0.000 1.367 285 F CB -0.422 38.370 39.000 -0.347 0.000 0.970 285 F HN -0.010 nan 8.300 nan 0.000 0.514 286 S N -1.932 113.681 115.700 -0.144 0.000 2.661 286 S HA 0.776 5.246 4.470 -0.000 0.000 0.268 286 S C -0.754 173.742 174.600 -0.174 0.000 1.162 286 S CA -0.707 57.416 58.200 -0.128 0.000 0.817 286 S CB 2.040 65.158 63.200 -0.136 0.000 1.141 286 S HN -0.000 nan 8.310 nan 0.000 0.477 287 S N 0.537 116.158 115.700 -0.131 0.000 2.578 287 S HA 0.546 5.016 4.470 -0.000 0.000 0.285 287 S C -2.666 171.842 174.600 -0.153 0.000 1.126 287 S CA -0.732 57.393 58.200 -0.125 0.000 0.878 287 S CB 1.674 64.865 63.200 -0.014 0.000 1.091 287 S HN 0.667 nan 8.310 nan 0.000 0.450 288 P HA 0.077 nan 4.420 nan 0.000 0.237 288 P C 0.479 177.568 177.300 -0.351 0.000 1.178 288 P CA 0.647 63.551 63.100 -0.326 0.000 0.766 288 P CB -0.159 31.307 31.700 -0.390 0.000 0.876 289 H N -0.877 118.206 119.070 0.022 0.000 2.575 289 H HA 0.424 4.979 4.556 -0.000 0.000 0.267 289 H C 1.343 176.653 175.328 -0.030 0.000 0.966 289 H CA 0.983 57.060 56.048 0.049 0.000 1.165 289 H CB 0.843 30.674 29.762 0.115 0.000 1.433 289 H HN 0.211 nan 8.280 nan 0.000 0.544 290 G N 0.374 109.185 108.800 0.019 0.000 2.356 290 G HA2 0.123 4.083 3.960 -0.000 0.000 0.300 290 G HA3 0.123 4.083 3.960 -0.000 0.000 0.300 290 G C -1.519 173.376 174.900 -0.009 0.000 1.331 290 G CA -1.085 43.986 45.100 -0.049 0.000 0.905 290 G HN 0.003 nan 8.290 nan 0.000 0.587 291 K N 0.448 120.849 120.400 0.000 0.000 2.123 291 K HA 0.519 4.839 4.320 -0.000 0.000 0.259 291 K C -0.537 176.109 176.600 0.078 0.000 0.960 291 K CA -0.486 55.817 56.287 0.026 0.000 0.872 291 K CB 1.163 33.674 32.500 0.018 0.000 1.079 291 K HN 0.499 nan 8.250 nan 0.000 0.440 292 D N 1.260 121.713 120.400 0.089 0.000 2.772 292 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 292 D C -0.700 175.694 176.300 0.156 0.000 1.143 292 D CA 0.909 54.996 54.000 0.146 0.000 0.700 292 D CB -1.260 39.654 40.800 0.190 0.000 1.076 292 D HN 0.382 nan 8.370 nan 0.000 0.430 293 L N 0.301 121.591 121.223 0.112 0.000 2.278 293 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 293 L C 1.976 178.841 176.870 -0.010 0.000 1.072 293 L CA -0.490 54.404 54.840 0.090 0.000 0.819 293 L CB 0.634 42.752 42.059 0.097 0.000 1.176 293 L HN 0.160 nan 8.230 nan 0.000 0.435 294 L N 1.522 122.706 121.223 -0.065 0.000 3.271 294 L HA -0.331 4.009 4.340 -0.000 0.000 0.385 294 L C -0.387 176.085 176.870 -0.663 0.000 0.696 294 L CA 1.408 56.007 54.840 -0.401 0.000 3.118 294 L CB -1.142 40.475 42.059 -0.737 0.000 0.639 294 L HN 0.418 nan 8.230 nan 0.000 0.752 295 F N -0.890 119.178 119.950 0.197 0.000 2.626 295 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 295 F C 0.347 176.287 175.800 0.233 0.000 1.088 295 F CA -1.035 57.137 58.000 0.288 0.000 0.949 295 F CB 1.170 40.379 39.000 0.349 0.000 1.322 295 F HN -0.265 nan 8.300 nan 0.000 0.461 296 K N 0.702 121.347 120.400 0.409 0.000 2.326 296 K HA 0.114 4.434 4.320 -0.000 0.000 0.275 296 K C -0.064 176.619 176.600 0.138 0.000 1.018 296 K CA -0.184 56.222 56.287 0.198 0.000 0.962 296 K CB 0.647 33.178 32.500 0.051 0.000 0.953 296 K HN 0.512 nan 8.250 nan 0.000 0.475 297 D N 0.342 120.767 120.400 0.042 0.000 2.219 297 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 297 D C 1.483 177.706 176.300 -0.128 0.000 0.970 297 D CA 1.299 55.289 54.000 -0.016 0.000 0.851 297 D CB 0.062 40.831 40.800 -0.052 0.000 0.943 297 D HN 0.516 nan 8.370 nan 0.000 0.488 298 S N -0.556 115.043 115.700 -0.170 0.000 2.607 298 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 298 S C 1.016 175.580 174.600 -0.060 0.000 0.969 298 S CA -0.134 57.957 58.200 -0.182 0.000 0.927 298 S CB -0.054 62.938 63.200 -0.346 0.000 0.772 298 S HN 0.210 nan 8.310 nan 0.000 0.533 299 A N 1.065 123.735 122.820 -0.250 0.000 2.407 299 A HA 0.519 4.839 4.320 -0.000 0.000 0.248 299 A C 0.388 177.202 177.584 -1.282 0.000 1.082 299 A CA -0.240 51.358 52.037 -0.731 0.000 0.785 299 A CB 0.093 18.514 19.000 -0.964 0.000 1.020 299 A HN 0.513 nan 8.150 nan 0.000 0.489 300 H N -0.324 117.899 119.070 -1.411 0.000 2.893 300 H HA 0.437 4.993 4.556 -0.000 0.000 0.270 300 H C 0.867 175.334 175.328 -1.435 0.000 1.095 300 H CA 0.853 56.205 56.048 -1.160 0.000 1.186 300 H CB 0.959 30.404 29.762 -0.528 0.000 1.562 300 H HN 1.076 nan 8.280 nan 0.000 0.536 301 G N -0.976 106.596 108.800 -2.047 0.000 2.317 301 G HA2 0.284 4.244 3.960 -0.000 0.000 0.293 301 G HA3 0.284 4.244 3.960 -0.000 0.000 0.293 301 G C -1.869 172.252 174.900 -1.299 0.000 1.287 301 G CA -0.938 43.301 45.100 -1.434 0.000 0.850 301 G HN -0.021 nan 8.290 nan 0.000 0.515 302 F N -0.535 119.433 119.950 0.031 0.000 2.577 302 F HA 0.861 5.388 4.527 -0.000 0.000 0.318 302 F C 0.200 176.368 175.800 0.614 0.000 1.065 302 F CA -0.953 57.227 58.000 0.300 0.000 0.929 302 F CB 2.302 41.491 39.000 0.316 0.000 1.237 302 F HN 0.321 nan 8.300 nan 0.000 0.468 303 L N 1.726 123.376 121.223 0.711 0.000 2.408 303 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 303 L C -0.451 176.486 176.870 0.111 0.000 0.986 303 L CA -0.968 54.103 54.840 0.385 0.000 0.820 303 L CB 2.401 44.613 42.059 0.255 0.000 1.303 303 L HN 0.542 nan 8.230 nan 0.000 0.411 304 K N 1.632 121.759 120.400 -0.455 0.000 2.298 304 K HA 0.354 4.673 4.320 -0.000 0.000 0.280 304 K C -0.672 175.793 176.600 -0.225 0.000 1.032 304 K CA -0.468 55.448 56.287 -0.619 0.000 0.958 304 K CB 1.211 32.937 32.500 -1.290 0.000 0.978 304 K HN 0.317 nan 8.250 nan 0.000 0.472 305 V N 6.696 126.549 119.914 -0.101 0.000 2.614 305 V HA 0.107 4.227 4.120 -0.000 0.000 0.291 305 V C -1.930 174.144 176.094 -0.034 0.000 1.049 305 V CA -1.537 60.761 62.300 -0.005 0.000 1.038 305 V CB 0.815 32.642 31.823 0.007 0.000 0.980 305 V HN 0.851 nan 8.190 nan 0.000 0.481 306 P HA 0.102 nan 4.420 nan 0.000 0.267 306 P C -2.553 174.748 177.300 0.001 0.000 1.201 306 P CA -0.705 62.391 63.100 -0.005 0.000 0.775 306 P CB -0.314 31.400 31.700 0.024 0.000 0.854 307 P HA -0.014 nan 4.420 nan 0.000 0.261 307 P C 0.091 177.406 177.300 0.025 0.000 1.173 307 P CA 0.491 63.594 63.100 0.005 0.000 0.760 307 P CB 0.081 31.783 31.700 0.003 0.000 0.783 308 R N -0.306 120.212 120.500 0.030 0.000 3.973 308 R HA -0.247 4.092 4.340 -0.000 0.000 0.322 308 R C 0.570 176.906 176.300 0.060 0.000 1.238 308 R CA 0.510 56.636 56.100 0.044 0.000 0.937 308 R CB -2.020 28.305 30.300 0.041 0.000 1.340 308 R HN 0.523 nan 8.270 nan 0.000 0.552 309 M N 2.405 122.044 119.600 0.064 0.000 2.238 309 M HA -0.003 4.477 4.480 -0.000 0.000 0.350 309 M C 0.549 176.913 176.300 0.106 0.000 1.321 309 M CA 0.417 55.771 55.300 0.089 0.000 1.097 309 M CB 0.448 33.115 32.600 0.112 0.000 1.713 309 M HN 0.135 nan 8.290 nan 0.000 0.455 310 D N 3.648 124.116 120.400 0.114 0.000 2.506 310 D HA 0.468 5.108 4.640 -0.000 0.000 0.272 310 D C 0.773 177.152 176.300 0.132 0.000 1.214 310 D CA -0.170 53.907 54.000 0.128 0.000 1.067 310 D CB 0.541 41.421 40.800 0.133 0.000 1.117 310 D HN 0.589 nan 8.370 nan 0.000 0.578 311 A N 0.018 122.902 122.820 0.106 0.000 1.865 311 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 311 A C 1.913 179.562 177.584 0.108 0.000 1.191 311 A CA 1.700 53.822 52.037 0.143 0.000 0.623 311 A CB -0.866 18.225 19.000 0.151 0.000 0.826 311 A HN 0.599 nan 8.150 nan 0.000 0.444 312 K N -1.059 119.286 120.400 -0.092 0.000 2.044 312 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 312 K C 2.100 178.713 176.600 0.022 0.000 1.049 312 K CA 1.698 57.947 56.287 -0.063 0.000 0.927 312 K CB -0.357 32.061 32.500 -0.136 0.000 0.713 312 K HN 0.377 nan 8.250 nan 0.000 0.443 313 M N -0.223 119.406 119.600 0.048 0.000 2.175 313 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 313 M C 2.226 178.577 176.300 0.084 0.000 1.063 313 M CA 1.465 56.805 55.300 0.067 0.000 1.119 313 M CB -1.034 31.610 32.600 0.072 0.000 1.377 313 M HN 0.160 nan 8.290 nan 0.000 0.415 314 Y N 1.480 121.810 120.300 0.050 0.000 2.114 314 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 314 Y C 2.134 178.083 175.900 0.082 0.000 1.143 314 Y CA 1.730 59.873 58.100 0.071 0.000 1.135 314 Y CB -0.591 37.923 38.460 0.091 0.000 0.980 314 Y HN 0.095 nan 8.280 nan 0.000 0.499 315 L N 0.052 121.245 121.223 -0.051 0.000 2.083 315 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 315 L C 1.195 178.020 176.870 -0.075 0.000 1.083 315 L CA 0.904 55.705 54.840 -0.065 0.000 0.752 315 L CB -1.222 40.970 42.059 0.221 0.000 0.899 315 L HN 0.537 nan 8.230 nan 0.000 0.433 316 G N -2.437 106.341 108.800 -0.037 0.000 2.712 316 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.686 316 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.686 316 G C -0.285 174.637 174.900 0.036 0.000 1.181 316 G CA -0.152 44.946 45.100 -0.003 0.000 0.762 316 G HN 0.030 nan 8.290 nan 0.000 0.641 317 Y N 0.418 120.688 120.300 -0.050 0.000 2.165 317 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 317 Y C 2.650 178.514 175.900 -0.059 0.000 1.155 317 Y CA 2.902 60.967 58.100 -0.059 0.000 1.164 317 Y CB 0.023 38.452 38.460 -0.050 0.000 0.978 317 Y HN 0.859 nan 8.280 nan 0.000 0.513 318 E N -1.367 118.820 120.200 -0.022 0.000 2.031 318 E HA -0.305 4.045 4.350 -0.000 0.000 0.193 318 E C 2.064 178.597 176.600 -0.111 0.000 0.994 318 E CA 1.525 57.878 56.400 -0.079 0.000 0.800 318 E CB -0.576 29.127 29.700 0.004 0.000 0.752 318 E HN 0.579 nan 8.360 nan 0.000 0.447 319 Y N 0.422 120.617 120.300 -0.175 0.000 2.242 319 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 319 Y C 1.979 177.732 175.900 -0.246 0.000 1.137 319 Y CA 1.023 59.020 58.100 -0.171 0.000 1.181 319 Y CB -0.172 38.212 38.460 -0.126 0.000 0.989 319 Y HN -0.070 nan 8.280 nan 0.000 0.527 320 V N -0.721 118.980 119.914 -0.354 0.000 2.427 320 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 320 V C 2.216 177.957 176.094 -0.588 0.000 1.051 320 V CA 2.355 64.328 62.300 -0.546 0.000 1.048 320 V CB -1.041 30.535 31.823 -0.412 0.000 0.666 320 V HN 0.425 nan 8.190 nan 0.000 0.456 321 T N 0.356 114.559 114.554 -0.585 0.000 2.777 321 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 321 T C 2.105 176.572 174.700 -0.388 0.000 1.040 321 T CA 1.492 63.276 62.100 -0.525 0.000 1.141 321 T CB -0.399 68.121 68.868 -0.580 0.000 0.868 321 T HN 0.567 nan 8.240 nan 0.000 0.444 322 A N 1.551 124.144 122.820 -0.378 0.000 1.851 322 A HA -0.094 4.225 4.320 -0.000 0.000 0.216 322 A C 2.288 179.660 177.584 -0.354 0.000 1.195 322 A CA 1.495 53.339 52.037 -0.322 0.000 0.622 322 A CB -0.943 17.884 19.000 -0.288 0.000 0.831 322 A HN 0.504 nan 8.150 nan 0.000 0.444 323 I N -0.964 119.312 120.570 -0.490 0.000 2.118 323 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 323 I C 2.850 178.818 176.117 -0.248 0.000 1.070 323 I CA 1.925 62.996 61.300 -0.382 0.000 1.327 323 I CB -0.459 37.229 38.000 -0.520 0.000 1.034 323 I HN 0.325 nan 8.210 nan 0.000 0.405 324 R N 0.736 121.061 120.500 -0.292 0.000 2.091 324 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 324 R C 1.895 178.098 176.300 -0.162 0.000 1.136 324 R CA 1.934 57.934 56.100 -0.166 0.000 0.959 324 R CB -0.566 29.627 30.300 -0.180 0.000 0.856 324 R HN 0.521 nan 8.270 nan 0.000 0.437 325 N N 0.271 118.842 118.700 -0.216 0.000 2.520 325 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 325 N C 1.407 176.731 175.510 -0.310 0.000 1.068 325 N CA 0.042 52.952 53.050 -0.233 0.000 0.911 325 N CB 0.083 38.434 38.487 -0.226 0.000 0.961 325 N HN 0.074 nan 8.380 nan 0.000 0.446 326 L N 0.867 121.932 121.223 -0.262 0.000 2.127 326 L HA 0.053 4.393 4.340 -0.000 0.000 0.203 326 L C 2.120 178.856 176.870 -0.223 0.000 1.080 326 L CA 1.427 56.103 54.840 -0.274 0.000 0.768 326 L CB -0.108 41.865 42.059 -0.144 0.000 0.924 326 L HN -0.142 nan 8.230 nan 0.000 0.444 327 R N -0.522 119.911 120.500 -0.112 0.000 2.066 327 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 327 R C 1.969 178.229 176.300 -0.067 0.000 1.131 327 R CA 1.311 57.388 56.100 -0.038 0.000 0.955 327 R CB -0.234 30.076 30.300 0.017 0.000 0.851 327 R HN 0.420 nan 8.270 nan 0.000 0.432 328 E N -0.568 119.565 120.200 -0.111 0.000 2.007 328 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 328 E C 0.007 176.503 176.600 -0.173 0.000 0.933 328 E CA 1.278 57.620 56.400 -0.096 0.000 0.924 328 E CB -0.343 29.304 29.700 -0.088 0.000 0.868 328 E HN 0.266 nan 8.360 nan 0.000 0.535 329 G N -1.037 107.607 108.800 -0.259 0.000 2.767 329 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 329 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 329 G C -0.565 174.330 174.900 -0.009 0.000 1.213 329 G CA -0.104 44.771 45.100 -0.374 0.000 0.803 329 G HN 0.524 nan 8.290 nan 0.000 0.603 330 T N 1.310 115.906 114.554 0.070 0.000 3.012 330 T HA 0.629 4.979 4.350 -0.000 0.000 0.330 330 T C -0.136 174.634 174.700 0.116 0.000 1.321 330 T CA 0.100 62.264 62.100 0.106 0.000 1.067 330 T CB 1.693 70.583 68.868 0.037 0.000 1.235 330 T HN 1.181 nan 8.240 nan 0.000 0.479 331 c N 0.000 118.655 118.600 0.092 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 42.527 42.510 0.028 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568