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 1lj8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLNKQNLTQL APEVKLPAYT LADTRQGIAH IGVGGFHRAH QAYYTDALXN DATA SEQUENCE TGEGLDWSIC GVGLRSEDRK ARDDLAGQDY LFTLYELGDT DDTEVRVIGS DATA SEQUENCE ISDXLLAEDS AQALIDKLAS PEIRIVSLTI TEGGYCIDDS NGEFXAHLPQ DATA SEQUENCE IQHDLAHPSS PKTVFGFICA ALTQRRAAGI PAFTVXSCDN LPHNGAVTRK DATA SEQUENCE ALLAFAALHN AELHDWIKAH VSFPNAXVDR ITPXTSTAHR LQLHDEHGID DATA SEQUENCE DAWPVVCEPF VQWVLEDKFV NGRPAWEKVG VQFTDDVTPY EEXKIGLLNG DATA SEQUENCE SHLALTYLGF LKGYRFVHET XNDPLFVAYX RAYXDLDVTP NLAPVPGIDL DATA SEQUENCE TDYKQTLVDR FSNQAIADQL ERVCSDGSSK FPKFTVPTIN RLIADGRETE DATA SEQUENCE RAALVVAAWA LYLKGVDENG VSYTIPDPRA EFCQGLVSDD ALISQRLLAV DATA SEQUENCE EEIFGTAIPN SPEFVAAFER CYGSLRDNGV TTTLKHLLKK P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 L N 4.837 126.076 121.223 0.027 0.000 2.418 3 L HA 0.551 4.892 4.340 0.002 0.000 0.274 3 L C -0.828 176.051 176.870 0.016 0.000 1.135 3 L CA 0.898 55.749 54.840 0.018 0.000 0.870 3 L CB -0.387 41.687 42.059 0.025 0.000 1.154 3 L HN 0.897 nan 8.230 nan 0.000 0.462 4 N N 2.003 120.706 118.700 0.006 0.000 3.227 4 N HA 0.239 4.980 4.740 0.002 0.000 0.241 4 N C -0.166 175.344 175.510 -0.000 0.000 1.480 4 N CA -0.713 52.342 53.050 0.007 0.000 0.886 4 N CB 0.556 39.048 38.487 0.009 0.000 1.406 4 N HN 0.279 nan 8.380 nan 0.000 0.514 5 K N -0.915 119.488 120.400 0.006 0.000 2.147 5 K HA -0.134 4.187 4.320 0.002 0.000 0.205 5 K C 1.272 177.869 176.600 -0.006 0.000 1.049 5 K CA 1.384 57.670 56.287 -0.002 0.000 0.936 5 K CB -0.086 32.420 32.500 0.011 0.000 0.722 5 K HN 0.481 nan 8.250 nan 0.000 0.446 6 Q N 1.126 120.926 119.800 0.000 0.000 2.124 6 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 6 Q C 0.951 176.948 176.000 -0.005 0.000 0.977 6 Q CA 1.556 57.359 55.803 -0.001 0.000 0.850 6 Q CB 0.097 28.837 28.738 0.003 0.000 0.901 6 Q HN 0.226 nan 8.270 nan 0.000 0.429 7 N N -0.701 117.996 118.700 -0.006 0.000 2.236 7 N HA -0.002 4.739 4.740 0.002 0.000 0.196 7 N C 0.947 176.448 175.510 -0.016 0.000 1.114 7 N CA -0.012 53.034 53.050 -0.007 0.000 0.859 7 N CB 0.179 38.666 38.487 -0.001 0.000 0.982 7 N HN 0.168 nan 8.380 nan 0.000 0.493 8 L N 1.527 122.736 121.223 -0.024 0.000 2.129 8 L HA -0.144 4.197 4.340 0.002 0.000 0.212 8 L C 1.938 178.784 176.870 -0.041 0.000 1.087 8 L CA 1.708 56.525 54.840 -0.039 0.000 0.757 8 L CB -1.014 41.014 42.059 -0.052 0.000 0.896 8 L HN 0.245 nan 8.230 nan 0.000 0.434 9 T N -4.345 110.189 114.554 -0.033 0.000 3.107 9 T HA 0.048 4.399 4.350 0.002 0.000 0.249 9 T C 1.047 175.733 174.700 -0.024 0.000 1.096 9 T CA 0.142 62.223 62.100 -0.032 0.000 1.012 9 T CB -0.201 68.650 68.868 -0.029 0.000 0.977 9 T HN 0.529 nan 8.240 nan 0.000 0.527 10 Q N 0.969 120.757 119.800 -0.019 0.000 2.182 10 Q HA 0.461 4.802 4.340 0.002 0.000 0.270 10 Q C -0.309 175.684 176.000 -0.011 0.000 0.861 10 Q CA -0.273 55.523 55.803 -0.013 0.000 1.098 10 Q CB 0.524 29.257 28.738 -0.007 0.000 1.188 10 Q HN 0.507 nan 8.270 nan 0.000 0.464 11 L N 0.057 121.269 121.223 -0.018 0.000 2.416 11 L HA 0.657 4.998 4.340 0.002 0.000 0.263 11 L C 0.502 177.363 176.870 -0.015 0.000 1.065 11 L CA -1.241 53.589 54.840 -0.016 0.000 0.798 11 L CB 0.539 42.582 42.059 -0.027 0.000 1.267 11 L HN 0.092 nan 8.230 nan 0.000 0.467 12 A N 0.685 123.500 122.820 -0.009 0.000 2.520 12 A HA 0.164 4.485 4.320 0.002 0.000 0.235 12 A C -1.676 175.905 177.584 -0.005 0.000 1.065 12 A CA -0.700 51.337 52.037 -0.000 0.000 0.764 12 A CB -0.412 18.602 19.000 0.023 0.000 1.002 12 A HN 0.619 nan 8.150 nan 0.000 0.502 13 P HA -0.223 nan 4.420 nan 0.000 0.216 13 P C 1.267 178.561 177.300 -0.010 0.000 1.150 13 P CA 1.694 64.789 63.100 -0.008 0.000 0.843 13 P CB 0.104 31.803 31.700 -0.003 0.000 0.787 14 E N -0.246 119.956 120.200 0.003 0.000 2.418 14 E HA -0.042 4.309 4.350 0.002 0.000 0.197 14 E C 0.233 176.801 176.600 -0.053 0.000 1.026 14 E CA 0.470 56.865 56.400 -0.008 0.000 0.862 14 E CB -0.733 28.987 29.700 0.034 0.000 0.799 14 E HN 0.053 nan 8.360 nan 0.000 0.518 15 V N 3.608 123.485 119.914 -0.062 0.000 2.439 15 V HA 0.026 4.147 4.120 0.002 0.000 0.271 15 V C 0.594 176.639 176.094 -0.081 0.000 1.040 15 V CA -0.132 62.110 62.300 -0.097 0.000 1.002 15 V CB 0.692 32.463 31.823 -0.088 0.000 1.000 15 V HN 0.086 nan 8.190 nan 0.000 0.477 16 K N 6.233 126.582 120.400 -0.086 0.000 2.298 16 K HA 0.528 4.849 4.320 0.002 0.000 0.280 16 K C -0.572 175.973 176.600 -0.091 0.000 1.032 16 K CA -0.150 56.092 56.287 -0.074 0.000 0.958 16 K CB 1.323 33.787 32.500 -0.061 0.000 0.978 16 K HN 0.480 nan 8.250 nan 0.000 0.472 17 L N 3.097 124.264 121.223 -0.094 0.000 2.333 17 L HA 0.436 4.777 4.340 0.002 0.000 0.269 17 L C -2.197 174.579 176.870 -0.156 0.000 1.010 17 L CA -2.538 52.227 54.840 -0.126 0.000 0.818 17 L CB 1.403 43.392 42.059 -0.116 0.000 1.306 17 L HN 0.290 nan 8.230 nan 0.000 0.430 18 P HA 0.026 nan 4.420 nan 0.000 0.266 18 P C -0.273 176.819 177.300 -0.346 0.000 1.195 18 P CA 0.057 62.911 63.100 -0.409 0.000 0.768 18 P CB 0.837 32.051 31.700 -0.810 0.000 0.838 19 A N 2.623 125.334 122.820 -0.182 0.000 2.308 19 A HA 0.176 4.497 4.320 0.002 0.000 0.217 19 A C 0.062 177.652 177.584 0.009 0.000 1.216 19 A CA 0.169 52.172 52.037 -0.055 0.000 0.864 19 A CB -0.786 18.232 19.000 0.029 0.000 0.902 19 A HN 0.623 nan 8.150 nan 0.000 0.499 20 Y N -3.226 117.062 120.300 -0.021 0.000 2.567 20 Y HA 0.701 5.252 4.550 0.002 0.000 0.333 20 Y C 0.060 175.954 175.900 -0.009 0.000 1.106 20 Y CA -1.283 56.810 58.100 -0.013 0.000 1.157 20 Y CB 0.262 38.717 38.460 -0.008 0.000 1.277 20 Y HN -0.162 nan 8.280 nan 0.000 0.490 21 T N 3.492 118.120 114.554 0.123 0.000 2.752 21 T HA 0.170 4.521 4.350 0.002 0.000 0.295 21 T C 1.336 176.107 174.700 0.120 0.000 0.923 21 T CA -0.228 61.902 62.100 0.049 0.000 1.112 21 T CB 0.208 69.107 68.868 0.051 0.000 0.884 21 T HN 0.706 nan 8.240 nan 0.000 0.525 22 L N 2.740 123.980 121.223 0.029 0.000 2.079 22 L HA -0.145 4.196 4.340 0.002 0.000 0.210 22 L C 2.790 179.727 176.870 0.112 0.000 1.081 22 L CA 1.355 56.254 54.840 0.099 0.000 0.752 22 L CB -0.595 41.478 42.059 0.024 0.000 0.896 22 L HN 0.730 nan 8.230 nan 0.000 0.433 23 A N -0.840 122.021 122.820 0.068 0.000 2.172 23 A HA -0.159 4.162 4.320 0.002 0.000 0.216 23 A C 1.520 179.136 177.584 0.054 0.000 1.154 23 A CA 1.439 53.510 52.037 0.056 0.000 0.701 23 A CB -0.328 18.694 19.000 0.036 0.000 0.789 23 A HN 0.340 nan 8.150 nan 0.000 0.465 24 D N -0.062 120.379 120.400 0.070 0.000 2.339 24 D HA 0.057 4.698 4.640 0.002 0.000 0.217 24 D C 0.777 177.104 176.300 0.045 0.000 1.050 24 D CA 0.853 54.884 54.000 0.051 0.000 0.856 24 D CB 0.005 40.836 40.800 0.052 0.000 0.922 24 D HN 0.549 nan 8.370 nan 0.000 0.518 25 T N -1.171 113.424 114.554 0.069 0.000 2.913 25 T HA 0.567 4.918 4.350 0.002 0.000 0.287 25 T C 0.383 175.086 174.700 0.005 0.000 1.008 25 T CA -0.800 61.321 62.100 0.034 0.000 1.067 25 T CB 2.040 70.951 68.868 0.072 0.000 0.996 25 T HN -0.225 nan 8.240 nan 0.000 0.513 26 R N 1.309 121.788 120.500 -0.034 0.000 2.771 26 R HA 0.365 4.706 4.340 0.002 0.000 0.274 26 R C -0.568 175.688 176.300 -0.074 0.000 0.987 26 R CA -0.778 55.288 56.100 -0.057 0.000 0.908 26 R CB 2.002 32.248 30.300 -0.089 0.000 1.213 26 R HN 0.775 nan 8.270 nan 0.000 0.468 27 Q N -0.363 119.398 119.800 -0.064 0.000 2.327 27 Q HA 0.432 4.773 4.340 0.002 0.000 0.254 27 Q C 0.729 176.663 176.000 -0.110 0.000 0.952 27 Q CA 0.136 55.913 55.803 -0.044 0.000 0.884 27 Q CB 1.139 29.865 28.738 -0.019 0.000 1.224 27 Q HN 0.928 nan 8.270 nan 0.000 0.422 28 G N 2.156 110.927 108.800 -0.049 0.000 3.040 28 G HA2 0.243 4.204 3.960 0.002 0.000 0.214 28 G HA3 0.243 4.204 3.960 0.002 0.000 0.214 28 G C 0.092 175.120 174.900 0.213 0.000 1.093 28 G CA -0.088 44.930 45.100 -0.138 0.000 0.931 28 G HN 0.467 nan 8.290 nan 0.000 0.632 29 I N 1.429 122.167 120.570 0.279 0.000 2.509 29 I HA 0.637 4.808 4.170 0.002 0.000 0.293 29 I C -0.421 175.800 176.117 0.174 0.000 1.020 29 I CA -1.141 60.345 61.300 0.310 0.000 1.088 29 I CB 2.465 40.726 38.000 0.436 0.000 1.267 29 I HN 0.022 nan 8.210 nan 0.000 0.430 30 A N 4.366 127.238 122.820 0.087 0.000 2.287 30 A HA 0.543 4.864 4.320 0.002 0.000 0.317 30 A C -1.123 176.458 177.584 -0.006 0.000 1.220 30 A CA -0.325 51.712 52.037 0.000 0.000 0.835 30 A CB 0.199 19.138 19.000 -0.102 0.000 1.180 30 A HN 0.773 nan 8.150 nan 0.000 0.500 31 H N 2.598 121.615 119.070 -0.089 0.000 2.541 31 H HA 0.580 5.137 4.556 0.002 0.000 0.316 31 H C -0.742 174.468 175.328 -0.197 0.000 1.043 31 H CA -0.479 55.463 56.048 -0.176 0.000 1.232 31 H CB 0.527 30.008 29.762 -0.469 0.000 1.406 31 H HN 0.551 nan 8.280 nan 0.000 0.469 32 I N 4.880 124.989 120.570 -0.768 0.000 2.325 32 I HA 0.316 4.487 4.170 0.002 0.000 0.291 32 I C 0.540 176.356 176.117 -0.501 0.000 1.019 32 I CA 0.118 61.120 61.300 -0.497 0.000 1.302 32 I CB 1.256 39.039 38.000 -0.362 0.000 1.401 32 I HN 1.000 nan 8.210 nan 0.000 0.485 33 G N 4.577 113.260 108.800 -0.195 0.000 2.970 33 G HA2 -0.130 3.831 3.960 0.002 0.000 0.249 33 G HA3 -0.130 3.831 3.960 0.002 0.000 0.249 33 G C -0.586 174.429 174.900 0.191 0.000 1.113 33 G CA -0.940 44.156 45.100 -0.008 0.000 1.119 33 G HN 0.430 nan 8.290 nan 0.000 0.552 34 V N 1.537 121.561 119.914 0.182 0.000 2.352 34 V HA 0.616 4.737 4.120 0.002 0.000 0.253 34 V C 1.327 177.624 176.094 0.339 0.000 1.083 34 V CA 1.021 63.473 62.300 0.253 0.000 0.993 34 V CB 0.389 32.351 31.823 0.231 0.000 1.111 34 V HN 0.945 nan 8.190 nan 0.000 0.490 35 G N 3.100 112.089 108.800 0.314 0.000 3.175 35 G HA2 0.545 4.506 3.960 0.002 0.000 0.153 35 G HA3 0.545 4.506 3.960 0.002 0.000 0.153 35 G C 0.992 175.995 174.900 0.172 0.000 1.216 35 G CA 0.210 45.529 45.100 0.365 0.000 0.943 35 G HN 0.588 nan 8.290 nan 0.000 0.611 36 G N -0.565 108.319 108.800 0.140 0.000 2.395 36 G HA2 0.007 3.968 3.960 0.002 0.000 0.214 36 G HA3 0.007 3.968 3.960 0.002 0.000 0.214 36 G C 1.561 176.454 174.900 -0.013 0.000 1.177 36 G CA 0.917 45.992 45.100 -0.041 0.000 0.794 36 G HN 0.292 nan 8.290 nan 0.000 0.532 37 F N 1.531 121.460 119.950 -0.035 0.000 2.126 37 F HA -0.099 4.429 4.527 0.001 0.000 0.299 37 F C 2.418 178.173 175.800 -0.075 0.000 1.096 37 F CA 1.807 59.773 58.000 -0.056 0.000 1.255 37 F CB -0.622 38.355 39.000 -0.038 0.000 0.997 37 F HN 0.353 nan 8.300 nan 0.000 0.479 38 H N 0.200 119.132 119.070 -0.229 0.000 2.352 38 H HA -0.114 4.443 4.556 0.002 0.000 0.299 38 H C 2.361 177.457 175.328 -0.387 0.000 1.097 38 H CA 2.293 58.078 56.048 -0.439 0.000 1.311 38 H CB -0.199 29.257 29.762 -0.510 0.000 1.377 38 H HN 0.215 nan 8.280 nan 0.000 0.504 39 R N -0.359 119.872 120.500 -0.448 0.000 2.090 39 R HA 0.057 4.398 4.340 0.002 0.000 0.228 39 R C 2.358 178.538 176.300 -0.201 0.000 1.110 39 R CA 0.919 56.773 56.100 -0.408 0.000 0.973 39 R CB -0.098 29.765 30.300 -0.728 0.000 0.869 39 R HN 0.405 nan 8.270 nan 0.000 0.440 40 A N -0.007 122.650 122.820 -0.272 0.000 2.169 40 A HA -0.079 4.242 4.320 0.002 0.000 0.212 40 A C 1.539 178.916 177.584 -0.346 0.000 1.153 40 A CA 0.783 52.676 52.037 -0.240 0.000 0.756 40 A CB -0.209 18.674 19.000 -0.196 0.000 0.813 40 A HN 0.316 nan 8.150 nan 0.000 0.471 41 H N -1.381 117.322 119.070 -0.611 0.000 2.534 41 H HA 0.114 4.671 4.556 0.002 0.000 0.201 41 H C 1.821 176.863 175.328 -0.476 0.000 1.042 41 H CA 0.892 56.545 56.048 -0.659 0.000 1.315 41 H CB 0.086 29.063 29.762 -1.308 0.000 1.268 41 H HN 0.363 nan 8.280 nan 0.000 0.474 42 Q N 1.098 120.520 119.800 -0.630 0.000 2.084 42 Q HA 0.010 4.351 4.340 0.002 0.000 0.202 42 Q C 2.254 178.106 176.000 -0.247 0.000 0.978 42 Q CA 1.810 57.297 55.803 -0.526 0.000 0.844 42 Q CB -0.222 28.284 28.738 -0.387 0.000 0.898 42 Q HN 0.481 nan 8.270 nan 0.000 0.426 43 A N -0.298 122.256 122.820 -0.443 0.000 1.969 43 A HA -0.188 4.133 4.320 0.002 0.000 0.218 43 A C 1.929 179.518 177.584 0.007 0.000 1.169 43 A CA 1.222 53.178 52.037 -0.135 0.000 0.635 43 A CB -0.793 18.153 19.000 -0.091 0.000 0.810 43 A HN 0.515 nan 8.150 nan 0.000 0.445 44 Y N -0.714 119.475 120.300 -0.185 0.000 2.114 44 Y HA -0.289 4.262 4.550 0.002 0.000 0.284 44 Y C 2.124 177.932 175.900 -0.153 0.000 1.143 44 Y CA 2.015 59.989 58.100 -0.210 0.000 1.135 44 Y CB -0.682 37.556 38.460 -0.372 0.000 0.980 44 Y HN 0.375 nan 8.280 nan 0.000 0.499 45 Y N -0.100 120.057 120.300 -0.239 0.000 2.242 45 Y HA -0.218 4.333 4.550 0.002 0.000 0.291 45 Y C 2.601 178.509 175.900 0.013 0.000 1.137 45 Y CA 1.783 59.754 58.100 -0.215 0.000 1.181 45 Y CB -0.581 37.816 38.460 -0.106 0.000 0.989 45 Y HN 0.101 nan 8.280 nan 0.000 0.527 46 T N -0.733 114.011 114.554 0.317 0.000 2.821 46 T HA -0.211 4.140 4.350 0.002 0.000 0.267 46 T C 1.375 176.128 174.700 0.088 0.000 1.046 46 T CA 1.683 63.988 62.100 0.342 0.000 1.139 46 T CB -0.413 68.698 68.868 0.405 0.000 0.871 46 T HN 0.431 nan 8.240 nan 0.000 0.454 47 D N 1.097 121.509 120.400 0.020 0.000 2.117 47 D HA -0.003 4.638 4.640 0.002 0.000 0.198 47 D C 2.241 178.514 176.300 -0.046 0.000 0.982 47 D CA 1.023 55.023 54.000 -0.001 0.000 0.828 47 D CB -0.225 40.578 40.800 0.005 0.000 0.967 47 D HN 0.320 nan 8.370 nan 0.000 0.464 48 A N 0.021 122.744 122.820 -0.161 0.000 1.933 48 A HA 0.003 4.324 4.320 0.002 0.000 0.218 48 A C 1.273 178.822 177.584 -0.058 0.000 1.175 48 A CA 0.592 52.528 52.037 -0.169 0.000 0.628 48 A CB -0.725 18.077 19.000 -0.329 0.000 0.814 48 A HN 0.403 nan 8.150 nan 0.000 0.444 52 T N -2.115 112.447 114.554 0.013 0.000 3.107 52 T HA 0.371 4.722 4.350 0.002 0.000 0.249 52 T C 1.293 175.993 174.700 0.001 0.000 1.096 52 T CA 0.997 63.098 62.100 0.002 0.000 1.012 52 T CB 0.316 69.177 68.868 -0.012 0.000 0.977 52 T HN 0.343 nan 8.240 nan 0.000 0.527 53 G N 0.598 109.399 108.800 0.002 0.000 2.132 53 G HA2 -0.175 3.786 3.960 0.002 0.000 0.234 53 G HA3 -0.175 3.786 3.960 0.002 0.000 0.234 53 G C -0.334 174.551 174.900 -0.026 0.000 0.989 53 G CA 0.013 45.114 45.100 0.000 0.000 0.676 53 G HN 0.651 nan 8.290 nan 0.000 0.522 54 E N -1.325 118.846 120.200 -0.048 0.000 2.359 54 E HA 0.560 4.911 4.350 0.002 0.000 0.266 54 E C 0.981 177.546 176.600 -0.058 0.000 0.920 54 E CA -0.764 55.608 56.400 -0.047 0.000 0.788 54 E CB 1.443 31.113 29.700 -0.051 0.000 1.279 54 E HN 1.266 nan 8.360 nan 0.000 0.438 55 G N 1.099 109.897 108.800 -0.004 0.000 2.249 55 G HA2 -0.279 3.682 3.960 0.002 0.000 0.273 55 G HA3 -0.279 3.682 3.960 0.002 0.000 0.273 55 G C 0.575 175.504 174.900 0.048 0.000 1.036 55 G CA 0.475 45.639 45.100 0.107 0.000 0.824 55 G HN 0.442 nan 8.290 nan 0.000 0.504 56 L N 0.221 121.416 121.223 -0.048 0.000 2.551 56 L HA 0.072 4.413 4.340 0.002 0.000 0.228 56 L C 2.042 178.863 176.870 -0.081 0.000 1.153 56 L CA 1.222 56.001 54.840 -0.102 0.000 0.851 56 L CB -0.173 41.835 42.059 -0.085 0.000 0.959 56 L HN 0.498 nan 8.230 nan 0.000 0.451 57 D N -2.090 118.240 120.400 -0.116 0.000 2.358 57 D HA -0.109 4.532 4.640 0.002 0.000 0.224 57 D C 0.638 176.677 176.300 -0.435 0.000 1.123 57 D CA -0.194 53.644 54.000 -0.271 0.000 0.833 57 D CB -0.166 40.419 40.800 -0.359 0.000 0.946 57 D HN 0.312 nan 8.370 nan 0.000 0.505 58 W N 1.278 122.520 121.300 -0.096 0.000 2.570 58 W HA 0.302 4.963 4.660 0.001 0.000 0.410 58 W C 0.658 177.170 176.519 -0.011 0.000 0.889 58 W CA -0.726 56.574 57.345 -0.076 0.000 2.386 58 W CB 0.485 29.848 29.460 -0.161 0.000 1.228 58 W HN -0.201 nan 8.180 nan 0.000 0.692 59 S N 0.998 116.778 115.700 0.132 0.000 2.576 59 S HA 0.309 4.780 4.470 0.002 0.000 0.272 59 S C 0.018 174.722 174.600 0.175 0.000 1.352 59 S CA 0.107 58.386 58.200 0.132 0.000 1.021 59 S CB 0.401 63.644 63.200 0.070 0.000 0.887 59 S HN 0.125 nan 8.310 nan 0.000 0.542 60 I N 2.671 123.359 120.570 0.196 0.000 2.359 60 I HA 0.318 4.489 4.170 0.002 0.000 0.294 60 I C -0.136 176.055 176.117 0.123 0.000 0.987 60 I CA -0.459 60.970 61.300 0.215 0.000 1.225 60 I CB 1.401 39.595 38.000 0.323 0.000 1.366 60 I HN 0.544 nan 8.210 nan 0.000 0.466 61 C N 6.511 125.858 119.300 0.078 0.000 2.251 61 C HA 0.688 5.149 4.460 0.002 0.000 0.323 61 C C 0.952 175.948 174.990 0.010 0.000 1.241 61 C CA -0.468 58.548 59.018 -0.002 0.000 1.601 61 C CB -0.915 26.807 27.740 -0.030 0.000 2.251 61 C HN 0.940 nan 8.230 nan 0.000 0.488 62 G N 4.226 113.035 108.800 0.014 0.000 2.594 62 G HA2 0.496 4.457 3.960 0.002 0.000 0.243 62 G HA3 0.496 4.457 3.960 0.002 0.000 0.243 62 G C -0.889 173.991 174.900 -0.033 0.000 1.229 62 G CA -0.064 45.053 45.100 0.028 0.000 0.843 62 G HN 0.858 nan 8.290 nan 0.000 0.578 63 V N 0.461 120.334 119.914 -0.069 0.000 2.612 63 V HA 0.672 4.793 4.120 0.002 0.000 0.301 63 V C 0.409 176.426 176.094 -0.129 0.000 1.059 63 V CA -0.370 61.848 62.300 -0.137 0.000 0.886 63 V CB 1.877 33.571 31.823 -0.216 0.000 1.007 63 V HN 1.111 nan 8.190 nan 0.000 0.426 64 G N 3.566 112.295 108.800 -0.118 0.000 2.487 64 G HA2 0.604 4.565 3.960 0.002 0.000 0.314 64 G HA3 0.604 4.565 3.960 0.002 0.000 0.314 64 G C 0.098 174.922 174.900 -0.128 0.000 1.267 64 G CA -0.392 44.652 45.100 -0.094 0.000 0.937 64 G HN 0.687 nan 8.290 nan 0.000 0.481 65 L N 1.314 122.466 121.223 -0.118 0.000 2.585 65 L HA 0.314 4.655 4.340 0.002 0.000 0.226 65 L C 1.259 178.107 176.870 -0.038 0.000 1.113 65 L CA 0.228 55.014 54.840 -0.091 0.000 0.876 65 L CB -0.027 41.989 42.059 -0.072 0.000 1.072 65 L HN 0.342 nan 8.230 nan 0.000 0.468 66 R N -0.766 119.709 120.500 -0.041 0.000 2.778 66 R HA 0.247 4.588 4.340 0.002 0.000 0.277 66 R C 1.329 177.610 176.300 -0.030 0.000 0.977 66 R CA 0.114 56.197 56.100 -0.028 0.000 0.950 66 R CB 1.686 31.971 30.300 -0.026 0.000 1.165 66 R HN -0.059 nan 8.270 nan 0.000 0.474 67 S N 0.845 116.531 115.700 -0.025 0.000 2.383 67 S HA -0.188 4.283 4.470 0.002 0.000 0.229 67 S C 1.308 175.885 174.600 -0.038 0.000 1.030 67 S CA 1.321 59.505 58.200 -0.027 0.000 1.002 67 S CB -0.185 63.002 63.200 -0.020 0.000 0.829 67 S HN 0.719 nan 8.310 nan 0.000 0.467 68 E N 1.840 122.017 120.200 -0.039 0.000 2.409 68 E HA -0.124 4.227 4.350 0.002 0.000 0.198 68 E C 0.666 177.213 176.600 -0.087 0.000 1.024 68 E CA 0.859 57.224 56.400 -0.058 0.000 0.861 68 E CB -0.622 29.051 29.700 -0.045 0.000 0.788 68 E HN 0.566 nan 8.360 nan 0.000 0.521 69 D N 1.232 121.589 120.400 -0.071 0.000 2.347 69 D HA -0.074 4.567 4.640 0.002 0.000 0.215 69 D C 1.841 178.088 176.300 -0.089 0.000 0.976 69 D CA 0.287 54.239 54.000 -0.082 0.000 0.884 69 D CB -0.179 40.591 40.800 -0.049 0.000 0.915 69 D HN 0.233 nan 8.370 nan 0.000 0.526 70 R N 1.307 121.762 120.500 -0.075 0.000 2.081 70 R HA -0.134 4.207 4.340 0.002 0.000 0.235 70 R C 2.066 178.308 176.300 -0.095 0.000 1.131 70 R CA 1.252 57.315 56.100 -0.063 0.000 0.960 70 R CB 0.072 30.344 30.300 -0.047 0.000 0.856 70 R HN 0.008 nan 8.270 nan 0.000 0.436 71 K N -0.150 120.165 120.400 -0.141 0.000 2.057 71 K HA -0.116 4.205 4.320 0.002 0.000 0.207 71 K C 1.917 178.345 176.600 -0.288 0.000 1.049 71 K CA 1.401 57.573 56.287 -0.192 0.000 0.931 71 K CB -0.153 32.215 32.500 -0.219 0.000 0.714 71 K HN 0.242 nan 8.250 nan 0.000 0.440 72 A N 1.849 124.428 122.820 -0.402 0.000 1.883 72 A HA -0.193 4.128 4.320 0.002 0.000 0.217 72 A C 2.194 179.700 177.584 -0.130 0.000 1.186 72 A CA 1.427 53.136 52.037 -0.547 0.000 0.624 72 A CB -0.664 18.019 19.000 -0.529 0.000 0.822 72 A HN 0.259 nan 8.150 nan 0.000 0.444 73 R N 0.124 120.598 120.500 -0.044 0.000 2.073 73 R HA -0.161 4.180 4.340 0.002 0.000 0.234 73 R C 1.404 177.701 176.300 -0.005 0.000 1.134 73 R CA 2.149 58.288 56.100 0.065 0.000 0.952 73 R CB -0.831 29.513 30.300 0.075 0.000 0.850 73 R HN 0.500 nan 8.270 nan 0.000 0.433 74 D N 0.690 121.064 120.400 -0.043 0.000 2.117 74 D HA -0.135 4.506 4.640 0.002 0.000 0.197 74 D C 1.552 177.811 176.300 -0.068 0.000 0.987 74 D CA 1.176 55.145 54.000 -0.052 0.000 0.829 74 D CB -0.346 40.425 40.800 -0.049 0.000 0.961 74 D HN 0.244 nan 8.370 nan 0.000 0.460 75 D N 0.125 120.487 120.400 -0.063 0.000 2.117 75 D HA -0.068 4.573 4.640 0.002 0.000 0.197 75 D C 2.365 178.671 176.300 0.011 0.000 0.987 75 D CA 0.418 54.415 54.000 -0.005 0.000 0.829 75 D CB -0.252 40.565 40.800 0.029 0.000 0.961 75 D HN 0.220 nan 8.370 nan 0.000 0.460 76 L N 0.546 121.766 121.223 -0.004 0.000 2.056 76 L HA -0.079 4.262 4.340 0.002 0.000 0.207 76 L C 2.517 179.061 176.870 -0.542 0.000 1.078 76 L CA 0.989 55.756 54.840 -0.122 0.000 0.749 76 L CB -0.422 41.630 42.059 -0.011 0.000 0.901 76 L HN -0.034 nan 8.230 nan 0.000 0.433 77 A N 0.395 122.819 122.820 -0.660 0.000 1.978 77 A HA -0.142 4.179 4.320 0.002 0.000 0.220 77 A C 2.276 179.708 177.584 -0.253 0.000 1.170 77 A CA 1.670 53.334 52.037 -0.622 0.000 0.636 77 A CB -1.141 17.726 19.000 -0.221 0.000 0.810 77 A HN 0.459 nan 8.150 nan 0.000 0.448 78 G N -1.512 107.199 108.800 -0.150 0.000 2.679 78 G HA2 0.008 3.969 3.960 0.002 0.000 0.212 78 G HA3 0.008 3.969 3.960 0.002 0.000 0.212 78 G C 1.150 176.023 174.900 -0.046 0.000 1.137 78 G CA 0.652 45.713 45.100 -0.065 0.000 0.787 78 G HN 0.647 nan 8.290 nan 0.000 0.534 79 Q N -0.024 119.733 119.800 -0.071 0.000 2.155 79 Q HA 0.135 4.476 4.340 0.002 0.000 0.220 79 Q C -0.227 175.766 176.000 -0.011 0.000 0.819 79 Q CA -0.299 55.494 55.803 -0.017 0.000 1.032 79 Q CB 0.904 29.660 28.738 0.031 0.000 1.151 79 Q HN 0.269 nan 8.270 nan 0.000 0.487 80 D N -0.310 120.066 120.400 -0.040 0.000 2.870 80 D HA -0.240 4.401 4.640 0.002 0.000 0.228 80 D C -0.625 175.784 176.300 0.182 0.000 1.147 80 D CA 1.018 55.058 54.000 0.067 0.000 0.757 80 D CB -1.315 39.531 40.800 0.076 0.000 1.091 80 D HN 0.509 nan 8.370 nan 0.000 0.429 81 Y N -3.445 116.934 120.300 0.132 0.000 4.798 81 Y HA -0.314 4.237 4.550 0.002 0.000 0.237 81 Y C 1.018 177.054 175.900 0.226 0.000 1.017 81 Y CA 0.571 58.784 58.100 0.188 0.000 2.010 81 Y CB -1.574 36.988 38.460 0.169 0.000 1.582 81 Y HN 0.299 nan 8.280 nan 0.000 0.621 82 L N 1.061 122.401 121.223 0.195 0.000 2.399 82 L HA 0.528 4.869 4.340 0.002 0.000 0.266 82 L C 0.130 177.107 176.870 0.180 0.000 1.114 82 L CA -0.583 54.317 54.840 0.100 0.000 0.804 82 L CB 0.656 42.721 42.059 0.010 0.000 1.146 82 L HN 0.144 nan 8.230 nan 0.000 0.451 83 F N -1.524 118.438 119.950 0.020 0.000 2.668 83 F HA 0.571 5.099 4.527 0.002 0.000 0.309 83 F C -0.675 175.103 175.800 -0.037 0.000 1.117 83 F CA -0.940 57.051 58.000 -0.015 0.000 0.951 83 F CB 1.153 40.118 39.000 -0.057 0.000 1.323 83 F HN 0.167 nan 8.300 nan 0.000 0.451 84 T N 3.034 117.641 114.554 0.088 0.000 2.799 84 T HA 0.501 4.852 4.350 0.002 0.000 0.286 84 T C -0.773 173.984 174.700 0.094 0.000 0.973 84 T CA -0.378 61.715 62.100 -0.011 0.000 1.035 84 T CB 1.349 70.209 68.868 -0.014 0.000 0.932 84 T HN 0.780 nan 8.240 nan 0.000 0.469 85 L N 4.470 125.703 121.223 0.016 0.000 2.257 85 L HA 0.476 4.817 4.340 0.002 0.000 0.290 85 L C -1.353 175.576 176.870 0.098 0.000 1.044 85 L CA -0.804 54.079 54.840 0.073 0.000 0.810 85 L CB 0.317 42.399 42.059 0.038 0.000 1.193 85 L HN 0.628 nan 8.230 nan 0.000 0.425 86 Y N 5.101 125.371 120.300 -0.050 0.000 2.464 86 Y HA 0.400 4.951 4.550 0.002 0.000 0.326 86 Y C -0.486 175.382 175.900 -0.054 0.000 0.969 86 Y CA -1.374 56.697 58.100 -0.047 0.000 1.270 86 Y CB 0.697 39.158 38.460 0.002 0.000 1.103 86 Y HN 0.625 nan 8.280 nan 0.000 0.491 87 E N 6.136 126.363 120.200 0.046 0.000 2.316 87 E HA 0.408 4.759 4.350 0.002 0.000 0.275 87 E C -1.114 175.376 176.600 -0.183 0.000 1.029 87 E CA -0.304 56.040 56.400 -0.093 0.000 0.871 87 E CB 1.316 30.975 29.700 -0.069 0.000 1.022 87 E HN 0.564 nan 8.360 nan 0.000 0.418 88 L N 2.273 123.372 121.223 -0.207 0.000 2.381 88 L HA 0.690 5.031 4.340 0.002 0.000 0.274 88 L C 0.133 176.936 176.870 -0.113 0.000 0.988 88 L CA -0.610 54.102 54.840 -0.213 0.000 0.824 88 L CB 1.996 43.892 42.059 -0.272 0.000 1.263 88 L HN 0.631 nan 8.230 nan 0.000 0.410 89 G N 0.999 109.747 108.800 -0.085 0.000 2.677 89 G HA2 0.376 4.337 3.960 0.002 0.000 0.291 89 G HA3 0.376 4.337 3.960 0.002 0.000 0.291 89 G C -0.820 174.047 174.900 -0.055 0.000 1.435 89 G CA -0.324 44.742 45.100 -0.057 0.000 0.826 89 G HN 0.440 nan 8.290 nan 0.000 0.491 90 D N -0.052 120.317 120.400 -0.051 0.000 2.290 90 D HA 0.036 4.677 4.640 0.002 0.000 0.224 90 D C 2.037 178.319 176.300 -0.031 0.000 0.967 90 D CA 1.698 55.667 54.000 -0.050 0.000 0.893 90 D CB -0.049 40.716 40.800 -0.057 0.000 1.037 90 D HN 0.478 nan 8.370 nan 0.000 0.477 91 T N 1.294 115.834 114.554 -0.023 0.000 3.591 91 T HA 0.210 4.561 4.350 0.002 0.000 0.232 91 T C -0.326 174.370 174.700 -0.006 0.000 1.116 91 T CA -0.829 61.263 62.100 -0.013 0.000 1.063 91 T CB -0.664 68.197 68.868 -0.012 0.000 1.227 91 T HN -0.071 nan 8.240 nan 0.000 0.685 92 D N 0.031 120.426 120.400 -0.008 0.000 2.225 92 D HA 0.385 5.026 4.640 0.002 0.000 0.248 92 D C -0.852 175.451 176.300 0.006 0.000 1.096 92 D CA -0.682 53.317 54.000 -0.003 0.000 0.863 92 D CB 1.398 42.193 40.800 -0.009 0.000 1.156 92 D HN 0.174 nan 8.370 nan 0.000 0.450 93 D N 1.587 121.992 120.400 0.008 0.000 2.378 93 D HA 0.276 4.917 4.640 0.002 0.000 0.265 93 D C -1.073 175.232 176.300 0.008 0.000 1.229 93 D CA -0.424 53.583 54.000 0.011 0.000 0.914 93 D CB 0.673 41.481 40.800 0.013 0.000 1.140 93 D HN 0.423 nan 8.370 nan 0.000 0.516 94 T N 0.077 114.637 114.554 0.011 0.000 2.908 94 T HA 0.792 5.143 4.350 0.002 0.000 0.290 94 T C -0.125 174.582 174.700 0.011 0.000 1.034 94 T CA -0.975 61.128 62.100 0.005 0.000 1.010 94 T CB 2.184 71.055 68.868 0.005 0.000 1.068 94 T HN 0.310 nan 8.240 nan 0.000 0.481 95 E N 0.269 120.471 120.200 0.002 0.000 2.378 95 E HA 0.715 5.066 4.350 0.002 0.000 0.265 95 E C -1.498 175.088 176.600 -0.023 0.000 0.932 95 E CA -1.333 55.057 56.400 -0.017 0.000 0.795 95 E CB 2.076 31.768 29.700 -0.014 0.000 1.296 95 E HN 0.398 nan 8.360 nan 0.000 0.438 96 V N 0.929 120.777 119.914 -0.110 0.000 2.444 96 V HA 0.550 4.671 4.120 0.002 0.000 0.294 96 V C -0.370 175.644 176.094 -0.133 0.000 1.022 96 V CA -0.687 61.514 62.300 -0.164 0.000 0.850 96 V CB 1.184 32.719 31.823 -0.480 0.000 0.992 96 V HN 0.683 nan 8.190 nan 0.000 0.426 97 R N 3.437 123.882 120.500 -0.093 0.000 2.604 97 R HA 0.704 5.045 4.340 0.002 0.000 0.281 97 R C -1.846 174.374 176.300 -0.134 0.000 1.020 97 R CA -0.528 55.515 56.100 -0.094 0.000 0.899 97 R CB 2.357 32.628 30.300 -0.048 0.000 1.205 97 R HN 0.486 nan 8.270 nan 0.000 0.450 98 V N 5.842 125.662 119.914 -0.156 0.000 2.488 98 V HA 0.276 4.397 4.120 0.002 0.000 0.277 98 V C 0.344 176.269 176.094 -0.281 0.000 1.046 98 V CA -0.396 61.776 62.300 -0.215 0.000 0.986 98 V CB 1.230 32.953 31.823 -0.167 0.000 0.989 98 V HN 0.572 nan 8.190 nan 0.000 0.475 99 I N 4.376 124.644 120.570 -0.503 0.000 2.359 99 I HA 0.401 4.572 4.170 0.002 0.000 0.294 99 I C 1.130 177.014 176.117 -0.389 0.000 0.987 99 I CA 0.108 61.095 61.300 -0.522 0.000 1.225 99 I CB 1.305 38.724 38.000 -0.968 0.000 1.366 99 I HN 0.718 nan 8.210 nan 0.000 0.466 100 G N 2.795 111.549 108.800 -0.077 0.000 3.519 100 G HA2 0.015 3.976 3.960 0.002 0.000 0.269 100 G HA3 0.015 3.976 3.960 0.002 0.000 0.269 100 G C 0.940 175.996 174.900 0.260 0.000 1.028 100 G CA 0.196 45.343 45.100 0.079 0.000 0.809 100 G HN 0.629 nan 8.290 nan 0.000 0.521 101 S N -0.106 115.724 115.700 0.217 0.000 2.561 101 S HA 0.263 4.734 4.470 0.002 0.000 0.225 101 S C 0.762 175.504 174.600 0.237 0.000 0.977 101 S CA -0.125 58.200 58.200 0.209 0.000 0.926 101 S CB -0.012 63.284 63.200 0.161 0.000 0.769 101 S HN 0.206 nan 8.310 nan 0.000 0.533 102 I N 2.629 123.377 120.570 0.297 0.000 2.321 102 I HA 0.238 4.409 4.170 0.002 0.000 0.291 102 I C 0.790 177.045 176.117 0.229 0.000 0.998 102 I CA -0.462 61.018 61.300 0.300 0.000 1.227 102 I CB 1.932 40.192 38.000 0.434 0.000 1.368 102 I HN 0.266 nan 8.210 nan 0.000 0.466 103 S N 2.279 118.024 115.700 0.075 0.000 2.523 103 S HA 0.252 4.723 4.470 0.002 0.000 0.217 103 S C 0.122 174.488 174.600 -0.389 0.000 0.996 103 S CA -0.219 57.969 58.200 -0.020 0.000 0.921 103 S CB 0.306 63.517 63.200 0.018 0.000 0.829 103 S HN 0.712 nan 8.310 nan 0.000 0.495 107 L N 1.215 122.410 121.223 -0.047 0.000 2.329 107 L HA 0.562 4.903 4.340 0.002 0.000 0.279 107 L C 1.132 177.957 176.870 -0.075 0.000 1.014 107 L CA -0.423 54.381 54.840 -0.061 0.000 0.814 107 L CB 1.913 43.957 42.059 -0.024 0.000 1.257 107 L HN 0.905 nan 8.230 nan 0.000 0.424 108 A N 2.394 125.145 122.820 -0.116 0.000 1.940 108 A HA -0.203 4.118 4.320 0.002 0.000 0.219 108 A C 1.961 179.566 177.584 0.036 0.000 1.176 108 A CA 1.909 53.908 52.037 -0.062 0.000 0.631 108 A CB -0.518 18.467 19.000 -0.025 0.000 0.814 108 A HN 0.951 nan 8.150 nan 0.000 0.446 109 E N -0.474 119.735 120.200 0.016 0.000 2.267 109 E HA -0.230 4.120 4.350 0.002 0.000 0.197 109 E C 0.643 177.259 176.600 0.025 0.000 0.998 109 E CA 1.332 57.746 56.400 0.023 0.000 0.830 109 E CB -0.368 29.336 29.700 0.007 0.000 0.751 109 E HN 0.521 nan 8.360 nan 0.000 0.491 110 D N 0.437 120.849 120.400 0.020 0.000 2.289 110 D HA 0.035 4.676 4.640 0.002 0.000 0.207 110 D C 0.160 176.481 176.300 0.035 0.000 0.966 110 D CA 0.857 54.871 54.000 0.023 0.000 0.868 110 D CB 0.725 41.536 40.800 0.017 0.000 0.943 110 D HN 0.111 nan 8.370 nan 0.000 0.514 111 S N -1.392 114.338 115.700 0.049 0.000 2.523 111 S HA 0.350 4.821 4.470 0.002 0.000 0.335 111 S C 0.303 174.973 174.600 0.118 0.000 0.817 111 S CA -0.003 58.240 58.200 0.071 0.000 0.800 111 S CB 0.170 63.403 63.200 0.054 0.000 1.106 111 S HN 0.018 nan 8.310 nan 0.000 0.490 112 A N 3.546 126.473 122.820 0.179 0.000 1.902 112 A HA -0.091 4.230 4.320 0.002 0.000 0.217 112 A C 1.885 179.651 177.584 0.304 0.000 1.181 112 A CA 2.178 54.420 52.037 0.343 0.000 0.623 112 A CB -0.767 18.392 19.000 0.265 0.000 0.818 112 A HN 0.831 nan 8.150 nan 0.000 0.443 113 Q N -0.251 119.651 119.800 0.170 0.000 2.167 113 Q HA 0.038 4.379 4.340 0.002 0.000 0.202 113 Q C 2.001 178.069 176.000 0.112 0.000 0.970 113 Q CA 1.805 57.688 55.803 0.133 0.000 0.855 113 Q CB -0.594 28.194 28.738 0.084 0.000 0.911 113 Q HN 0.564 nan 8.270 nan 0.000 0.438 114 A N 0.002 122.874 122.820 0.087 0.000 1.933 114 A HA -0.134 4.187 4.320 0.002 0.000 0.218 114 A C 1.922 179.532 177.584 0.043 0.000 1.175 114 A CA 1.455 53.523 52.037 0.053 0.000 0.628 114 A CB -0.730 18.290 19.000 0.034 0.000 0.814 114 A HN 0.457 nan 8.150 nan 0.000 0.444 115 L N 0.015 121.265 121.223 0.045 0.000 2.056 115 L HA -0.033 4.308 4.340 0.002 0.000 0.207 115 L C 2.183 179.095 176.870 0.069 0.000 1.078 115 L CA 1.562 56.383 54.840 -0.032 0.000 0.749 115 L CB -0.580 41.337 42.059 -0.236 0.000 0.901 115 L HN 0.431 nan 8.230 nan 0.000 0.433 116 I N -0.285 120.415 120.570 0.217 0.000 2.208 116 I HA -0.298 3.873 4.170 0.002 0.000 0.245 116 I C 2.041 178.242 176.117 0.141 0.000 1.097 116 I CA 1.378 62.820 61.300 0.237 0.000 1.363 116 I CB -0.549 37.585 38.000 0.223 0.000 1.051 116 I HN 0.265 nan 8.210 nan 0.000 0.413 117 D N 0.806 121.266 120.400 0.100 0.000 2.117 117 D HA -0.211 4.430 4.640 0.002 0.000 0.197 117 D C 2.059 178.394 176.300 0.059 0.000 0.987 117 D CA 1.240 55.282 54.000 0.070 0.000 0.829 117 D CB -0.188 40.642 40.800 0.050 0.000 0.961 117 D HN 0.134 nan 8.370 nan 0.000 0.460 118 K N 0.952 121.377 120.400 0.042 0.000 2.026 118 K HA -0.039 4.282 4.320 0.002 0.000 0.208 118 K C 2.114 178.735 176.600 0.034 0.000 1.048 118 K CA 0.901 57.199 56.287 0.019 0.000 0.929 118 K CB -0.620 31.871 32.500 -0.016 0.000 0.713 118 K HN 0.120 nan 8.250 nan 0.000 0.439 119 L N -0.045 121.207 121.223 0.047 0.000 2.265 119 L HA -0.053 4.288 4.340 0.002 0.000 0.215 119 L C 2.018 179.023 176.870 0.225 0.000 1.117 119 L CA 1.082 55.963 54.840 0.069 0.000 0.782 119 L CB -0.382 41.729 42.059 0.085 0.000 0.914 119 L HN 0.255 nan 8.230 nan 0.000 0.441 120 A N -0.663 122.268 122.820 0.185 0.000 2.308 120 A HA 0.107 4.428 4.320 0.002 0.000 0.217 120 A C 1.149 178.808 177.584 0.124 0.000 1.216 120 A CA 0.087 52.233 52.037 0.181 0.000 0.864 120 A CB -0.209 18.864 19.000 0.122 0.000 0.902 120 A HN 0.360 nan 8.150 nan 0.000 0.499 121 S N 0.558 116.318 115.700 0.098 0.000 2.549 121 S HA 0.283 4.754 4.470 0.002 0.000 0.279 121 S C -1.242 173.398 174.600 0.067 0.000 1.321 121 S CA -0.780 57.456 58.200 0.060 0.000 1.054 121 S CB 0.931 64.150 63.200 0.031 0.000 0.899 121 S HN 0.219 nan 8.310 nan 0.000 0.497 122 P HA -0.125 nan 4.420 nan 0.000 0.219 122 P C 0.703 178.007 177.300 0.007 0.000 1.146 122 P CA 1.221 64.342 63.100 0.036 0.000 0.808 122 P CB 0.065 31.774 31.700 0.015 0.000 0.779 123 E N -0.464 119.720 120.200 -0.026 0.000 2.204 123 E HA -0.024 4.327 4.350 0.002 0.000 0.194 123 E C 0.936 177.481 176.600 -0.091 0.000 0.989 123 E CA 0.460 56.804 56.400 -0.093 0.000 0.824 123 E CB -0.497 29.143 29.700 -0.101 0.000 0.756 123 E HN 0.248 nan 8.360 nan 0.000 0.477 124 I N 1.546 122.117 120.570 0.002 0.000 2.363 124 I HA 0.081 4.252 4.170 0.002 0.000 0.292 124 I C 0.878 177.083 176.117 0.147 0.000 1.075 124 I CA 0.534 61.865 61.300 0.051 0.000 1.333 124 I CB 0.764 38.794 38.000 0.050 0.000 1.415 124 I HN 0.046 nan 8.210 nan 0.000 0.502 125 R N 4.969 125.581 120.500 0.186 0.000 2.373 125 R HA 0.450 4.791 4.340 0.002 0.000 0.221 125 R C -0.112 176.454 176.300 0.443 0.000 0.893 125 R CA 0.244 56.537 56.100 0.321 0.000 1.049 125 R CB 0.832 31.308 30.300 0.294 0.000 1.119 125 R HN 0.455 nan 8.270 nan 0.000 0.535 126 I N 0.610 121.417 120.570 0.395 0.000 2.569 126 I HA 0.252 4.423 4.170 0.002 0.000 0.290 126 I C -1.081 175.108 176.117 0.121 0.000 1.088 126 I CA -1.043 60.470 61.300 0.354 0.000 1.047 126 I CB 2.986 41.286 38.000 0.500 0.000 1.237 126 I HN -0.300 nan 8.210 nan 0.000 0.421 127 V N 5.022 124.895 119.914 -0.067 0.000 2.334 127 V HA 0.382 4.503 4.120 0.002 0.000 0.281 127 V C 0.149 176.249 176.094 0.010 0.000 1.016 127 V CA -0.403 61.765 62.300 -0.221 0.000 0.832 127 V CB 1.449 32.893 31.823 -0.632 0.000 0.999 127 V HN 0.853 nan 8.190 nan 0.000 0.439 128 S N 6.363 122.117 115.700 0.090 0.000 2.651 128 S HA 0.888 5.359 4.470 0.002 0.000 0.291 128 S C -0.778 173.777 174.600 -0.074 0.000 1.141 128 S CA -0.830 57.490 58.200 0.200 0.000 1.027 128 S CB 1.786 65.278 63.200 0.487 0.000 1.043 128 S HN 0.448 nan 8.310 nan 0.000 0.530 129 L N 1.298 122.557 121.223 0.060 0.000 2.410 129 L HA 0.613 4.954 4.340 0.002 0.000 0.270 129 L C -0.557 176.419 176.870 0.178 0.000 0.983 129 L CA -0.734 54.066 54.840 -0.066 0.000 0.822 129 L CB 2.573 44.663 42.059 0.052 0.000 1.285 129 L HN 0.986 nan 8.230 nan 0.000 0.409 130 T N -0.620 114.004 114.554 0.116 0.000 3.317 130 T HA 0.385 4.736 4.350 0.002 0.000 0.361 130 T C 0.405 175.182 174.700 0.128 0.000 1.499 130 T CA -0.436 61.831 62.100 0.279 0.000 1.529 130 T CB -0.019 69.117 68.868 0.447 0.000 0.997 130 T HN 0.600 nan 8.240 nan 0.000 0.624 131 I N -0.175 120.425 120.570 0.051 0.000 3.904 131 I HA 0.350 4.521 4.170 0.002 0.000 0.333 131 I C 0.446 176.566 176.117 0.006 0.000 1.361 131 I CA -0.221 61.046 61.300 -0.056 0.000 1.116 131 I CB -0.849 36.995 38.000 -0.260 0.000 1.028 131 I HN 0.794 nan 8.210 nan 0.000 0.398 132 T N -1.706 112.915 114.554 0.111 0.000 0.541 132 T HA -0.189 4.162 4.350 0.002 0.000 0.774 132 T C 0.454 175.271 174.700 0.194 0.000 0.992 132 T CA 0.686 62.862 62.100 0.126 0.000 4.077 132 T CB -0.799 68.111 68.868 0.069 0.000 2.303 132 T HN 0.508 nan 8.240 nan 0.000 0.398 133 E N 1.308 121.584 120.200 0.127 0.000 2.160 133 E HA 0.097 4.448 4.350 0.002 0.000 0.195 133 E C 2.231 178.905 176.600 0.122 0.000 0.991 133 E CA 2.002 58.459 56.400 0.095 0.000 0.810 133 E CB -0.741 28.902 29.700 -0.095 0.000 0.742 133 E HN 0.949 nan 8.360 nan 0.000 0.466 134 G N -0.678 108.172 108.800 0.083 0.000 3.189 134 G HA2 0.098 4.059 3.960 0.002 0.000 0.225 134 G HA3 0.098 4.059 3.960 0.002 0.000 0.225 134 G C 1.222 176.188 174.900 0.111 0.000 1.159 134 G CA 0.204 45.350 45.100 0.077 0.000 0.763 134 G HN 0.345 nan 8.290 nan 0.000 0.549 135 G N -0.042 108.825 108.800 0.111 0.000 2.679 135 G HA2 -0.036 3.925 3.960 0.002 0.000 0.212 135 G HA3 -0.036 3.925 3.960 0.002 0.000 0.212 135 G C 1.058 175.906 174.900 -0.087 0.000 1.137 135 G CA 0.253 45.319 45.100 -0.057 0.000 0.787 135 G HN 0.457 nan 8.290 nan 0.000 0.534 136 Y N -1.170 119.248 120.300 0.197 0.000 2.482 136 Y HA 0.197 4.748 4.550 0.001 0.000 0.270 136 Y C 1.699 177.847 175.900 0.414 0.000 1.152 136 Y CA -0.875 57.459 58.100 0.391 0.000 1.292 136 Y CB -0.261 38.364 38.460 0.275 0.000 1.070 136 Y HN 0.178 nan 8.280 nan 0.000 0.528 137 C N 1.474 120.957 119.300 0.305 0.000 4.365 137 C HA -0.176 4.285 4.460 0.002 0.000 0.299 137 C C 0.012 175.023 174.990 0.034 0.000 1.409 137 C CA -0.805 58.252 59.018 0.064 0.000 2.007 137 C CB -2.954 24.718 27.740 -0.114 0.000 1.264 137 C HN 0.206 nan 8.230 nan 0.000 0.777 138 I N 1.180 121.838 120.570 0.147 0.000 2.404 138 I HA 0.300 4.471 4.170 0.002 0.000 0.293 138 I C 0.265 176.414 176.117 0.054 0.000 0.992 138 I CA 0.108 61.486 61.300 0.129 0.000 1.149 138 I CB 1.295 39.389 38.000 0.158 0.000 1.315 138 I HN 0.211 nan 8.210 nan 0.000 0.446 139 D N 5.755 126.174 120.400 0.032 0.000 2.336 139 D HA 0.049 4.690 4.640 0.002 0.000 0.249 139 D C 0.767 177.073 176.300 0.010 0.000 1.213 139 D CA 0.010 54.017 54.000 0.012 0.000 0.870 139 D CB 0.960 41.770 40.800 0.018 0.000 1.076 139 D HN 0.349 nan 8.370 nan 0.000 0.483 140 D N 1.953 122.348 120.400 -0.008 0.000 2.263 140 D HA -0.157 4.484 4.640 0.002 0.000 0.208 140 D C 1.829 178.122 176.300 -0.012 0.000 0.971 140 D CA 0.833 54.824 54.000 -0.015 0.000 0.867 140 D CB 0.210 40.990 40.800 -0.033 0.000 0.929 140 D HN 0.512 nan 8.370 nan 0.000 0.492 141 S N 1.613 117.307 115.700 -0.011 0.000 2.383 141 S HA -0.170 4.301 4.470 0.002 0.000 0.227 141 S C 1.427 176.027 174.600 -0.001 0.000 1.026 141 S CA 1.175 59.372 58.200 -0.006 0.000 0.981 141 S CB -0.224 62.975 63.200 -0.002 0.000 0.818 141 S HN 0.281 nan 8.310 nan 0.000 0.472 142 N N -0.103 118.600 118.700 0.005 0.000 2.159 142 N HA 0.300 5.041 4.740 0.002 0.000 0.217 142 N C 1.047 176.568 175.510 0.018 0.000 1.223 142 N CA 0.345 53.400 53.050 0.010 0.000 0.896 142 N CB -0.134 38.358 38.487 0.009 0.000 1.064 142 N HN 0.553 nan 8.380 nan 0.000 0.518 143 G N -0.138 108.675 108.800 0.022 0.000 2.153 143 G HA2 -0.281 3.680 3.960 0.002 0.000 0.252 143 G HA3 -0.281 3.680 3.960 0.002 0.000 0.252 143 G C -0.579 174.357 174.900 0.059 0.000 0.994 143 G CA 0.263 45.384 45.100 0.034 0.000 0.698 143 G HN 0.368 nan 8.290 nan 0.000 0.521 144 E N -0.550 119.687 120.200 0.061 0.000 2.283 144 E HA 0.548 4.899 4.350 0.002 0.000 0.278 144 E C 0.446 177.127 176.600 0.135 0.000 1.027 144 E CA -0.938 55.517 56.400 0.091 0.000 0.843 144 E CB 1.044 30.782 29.700 0.064 0.000 1.062 144 E HN 0.187 nan 8.360 nan 0.000 0.401 148 H N 0.854 119.853 119.070 -0.119 0.000 2.546 148 H HA 0.248 4.804 4.556 0.001 0.000 0.277 148 H C 0.558 175.847 175.328 -0.064 0.000 1.004 148 H CA 0.393 56.397 56.048 -0.073 0.000 1.231 148 H CB -0.674 29.048 29.762 -0.068 0.000 1.382 148 H HN 0.416 nan 8.280 nan 0.000 0.580 149 L N 3.354 124.202 121.223 -0.625 0.000 2.514 149 L HA -0.024 4.317 4.340 0.002 0.000 0.280 149 L C -0.677 176.123 176.870 -0.116 0.000 1.223 149 L CA -1.150 53.472 54.840 -0.364 0.000 0.864 149 L CB 0.399 42.249 42.059 -0.349 0.000 1.118 149 L HN 0.104 nan 8.230 nan 0.000 0.494 150 P HA -0.243 nan 4.420 nan 0.000 0.215 150 P C 1.051 178.401 177.300 0.084 0.000 1.153 150 P CA 1.367 64.485 63.100 0.029 0.000 0.853 150 P CB -0.003 31.712 31.700 0.025 0.000 0.788 151 Q N -0.738 119.100 119.800 0.063 0.000 2.230 151 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 151 Q C 2.050 178.173 176.000 0.205 0.000 0.963 151 Q CA 1.167 57.038 55.803 0.114 0.000 0.866 151 Q CB -0.937 27.834 28.738 0.055 0.000 0.931 151 Q HN 0.217 nan 8.270 nan 0.000 0.452 152 I N 1.391 122.057 120.570 0.161 0.000 2.286 152 I HA -0.177 3.994 4.170 0.002 0.000 0.245 152 I C 2.465 178.735 176.117 0.255 0.000 1.104 152 I CA 1.015 62.482 61.300 0.278 0.000 1.397 152 I CB -1.026 37.066 38.000 0.153 0.000 1.072 152 I HN 0.219 nan 8.210 nan 0.000 0.417 153 Q N -0.172 119.708 119.800 0.134 0.000 2.124 153 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 153 Q C 2.216 178.283 176.000 0.112 0.000 0.977 153 Q CA 1.379 57.232 55.803 0.084 0.000 0.850 153 Q CB -0.790 27.981 28.738 0.055 0.000 0.901 153 Q HN 0.596 nan 8.270 nan 0.000 0.429 154 H N 1.127 120.272 119.070 0.124 0.000 2.319 154 H HA -0.141 4.416 4.556 0.002 0.000 0.299 154 H C 0.840 176.306 175.328 0.230 0.000 1.092 154 H CA 1.820 57.986 56.048 0.197 0.000 1.302 154 H CB 0.307 30.169 29.762 0.167 0.000 1.373 154 H HN 0.137 nan 8.280 nan 0.000 0.497 155 D N 0.489 121.094 120.400 0.341 0.000 2.178 155 D HA -0.076 4.565 4.640 0.002 0.000 0.202 155 D C 2.615 179.054 176.300 0.232 0.000 0.974 155 D CA 0.544 54.753 54.000 0.348 0.000 0.841 155 D CB -0.204 40.907 40.800 0.517 0.000 0.953 155 D HN 0.380 nan 8.370 nan 0.000 0.478 156 L N 0.153 121.423 121.223 0.079 0.000 2.093 156 L HA -0.056 4.285 4.340 0.002 0.000 0.208 156 L C 2.311 179.066 176.870 -0.192 0.000 1.085 156 L CA 1.008 55.728 54.840 -0.199 0.000 0.755 156 L CB -0.292 41.582 42.059 -0.309 0.000 0.904 156 L HN -0.005 nan 8.230 nan 0.000 0.435 157 A N -1.663 121.000 122.820 -0.262 0.000 2.067 157 A HA -0.057 4.264 4.320 0.002 0.000 0.217 157 A C 0.791 177.873 177.584 -0.836 0.000 1.156 157 A CA 0.731 52.452 52.037 -0.527 0.000 0.683 157 A CB -0.185 18.446 19.000 -0.614 0.000 0.808 157 A HN 0.451 nan 8.150 nan 0.000 0.455 158 H N -0.993 117.964 119.070 -0.188 0.000 2.439 158 H HA 0.175 4.732 4.556 0.002 0.000 0.228 158 H C -2.226 173.069 175.328 -0.054 0.000 1.423 158 H CA -1.317 54.638 56.048 -0.156 0.000 1.386 158 H CB 0.480 30.064 29.762 -0.296 0.000 1.641 158 H HN 0.325 nan 8.280 nan 0.000 0.508 159 P HA -0.082 nan 4.420 nan 0.000 0.221 159 P C 1.059 178.381 177.300 0.036 0.000 1.145 159 P CA 0.853 64.020 63.100 0.113 0.000 0.795 159 P CB 0.428 32.206 31.700 0.130 0.000 0.775 160 S N -1.227 114.494 115.700 0.036 0.000 2.575 160 S HA 0.094 4.565 4.470 0.002 0.000 0.215 160 S C 1.139 175.748 174.600 0.015 0.000 0.966 160 S CA 0.099 58.309 58.200 0.017 0.000 0.911 160 S CB -0.194 63.022 63.200 0.027 0.000 0.780 160 S HN 0.079 nan 8.310 nan 0.000 0.514 161 S N 2.855 118.575 115.700 0.033 0.000 2.399 161 S HA 0.289 4.760 4.470 0.002 0.000 0.198 161 S C -2.793 171.850 174.600 0.071 0.000 1.294 161 S CA -1.356 56.871 58.200 0.046 0.000 1.237 161 S CB 0.327 63.580 63.200 0.088 0.000 1.286 161 S HN 0.171 nan 8.310 nan 0.000 0.404 162 P HA 0.317 nan 4.420 nan 0.000 0.274 162 P C -0.188 176.967 177.300 -0.242 0.000 1.246 162 P CA -0.270 62.693 63.100 -0.229 0.000 0.795 162 P CB 0.993 32.351 31.700 -0.570 0.000 1.006 163 K N -0.928 119.472 120.400 -0.000 0.000 2.474 163 K HA 0.130 4.451 4.320 0.002 0.000 0.204 163 K C 0.961 177.681 176.600 0.200 0.000 1.220 163 K CA 0.284 56.642 56.287 0.118 0.000 0.966 163 K CB 0.463 32.924 32.500 -0.064 0.000 1.049 163 K HN 0.585 nan 8.250 nan 0.000 0.554 164 T N -2.177 112.460 114.554 0.138 0.000 2.936 164 T HA 0.177 4.528 4.350 0.002 0.000 0.282 164 T C 1.222 175.965 174.700 0.071 0.000 1.003 164 T CA -0.778 61.377 62.100 0.093 0.000 1.005 164 T CB 1.884 70.805 68.868 0.088 0.000 1.097 164 T HN -0.171 nan 8.240 nan 0.000 0.532 165 V N 0.792 120.604 119.914 -0.169 0.000 2.392 165 V HA -0.063 4.058 4.120 0.002 0.000 0.249 165 V C 2.000 177.893 176.094 -0.335 0.000 1.059 165 V CA 1.804 63.933 62.300 -0.286 0.000 1.051 165 V CB -1.197 30.293 31.823 -0.555 0.000 0.658 165 V HN 0.860 nan 8.190 nan 0.000 0.455 166 F N 1.241 121.074 119.950 -0.196 0.000 2.146 166 F HA 0.055 4.583 4.527 0.002 0.000 0.298 166 F C 2.522 178.065 175.800 -0.428 0.000 1.096 166 F CA 1.470 59.197 58.000 -0.455 0.000 1.275 166 F CB -1.243 37.117 39.000 -1.067 0.000 1.008 166 F HN 0.285 nan 8.300 nan 0.000 0.480 167 G N -0.444 108.246 108.800 -0.183 0.000 2.418 167 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 167 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 167 G C 1.566 176.446 174.900 -0.032 0.000 1.158 167 G CA 0.579 45.695 45.100 0.028 0.000 0.771 167 G HN 0.273 nan 8.290 nan 0.000 0.545 168 F N 0.562 120.545 119.950 0.054 0.000 2.113 168 F HA 0.081 4.609 4.527 0.002 0.000 0.297 168 F C 2.626 178.487 175.800 0.102 0.000 1.103 168 F CA 0.778 58.813 58.000 0.058 0.000 1.248 168 F CB -0.109 38.891 39.000 0.000 0.000 0.999 168 F HN 0.038 nan 8.300 nan 0.000 0.475 169 I N -1.160 119.577 120.570 0.279 0.000 2.226 169 I HA -0.347 3.824 4.170 0.002 0.000 0.245 169 I C 2.372 178.684 176.117 0.326 0.000 1.100 169 I CA 0.935 62.445 61.300 0.349 0.000 1.374 169 I CB -0.506 37.691 38.000 0.329 0.000 1.057 169 I HN 0.251 nan 8.210 nan 0.000 0.413 170 C N 0.525 119.980 119.300 0.258 0.000 2.429 170 C HA -0.114 4.347 4.460 0.002 0.000 0.277 170 C C 3.167 178.219 174.990 0.103 0.000 1.262 170 C CA 0.940 60.081 59.018 0.205 0.000 1.733 170 C CB -1.165 26.736 27.740 0.269 0.000 2.010 170 C HN 0.599 nan 8.230 nan 0.000 0.483 171 A N 0.345 123.224 122.820 0.098 0.000 1.930 171 A HA 0.090 4.411 4.320 0.002 0.000 0.217 171 A C 2.330 179.966 177.584 0.086 0.000 1.175 171 A CA 1.964 54.030 52.037 0.048 0.000 0.627 171 A CB -0.755 18.259 19.000 0.023 0.000 0.815 171 A HN 0.567 nan 8.150 nan 0.000 0.443 172 A N -0.274 122.656 122.820 0.183 0.000 1.898 172 A HA 0.017 4.338 4.320 0.002 0.000 0.216 172 A C 2.144 179.807 177.584 0.133 0.000 1.181 172 A CA 1.379 53.549 52.037 0.222 0.000 0.620 172 A CB -0.541 18.700 19.000 0.401 0.000 0.819 172 A HN 0.458 nan 8.150 nan 0.000 0.442 173 L N -0.775 120.499 121.223 0.085 0.000 2.093 173 L HA -0.144 4.197 4.340 0.002 0.000 0.208 173 L C 2.771 179.511 176.870 -0.217 0.000 1.085 173 L CA 1.658 56.447 54.840 -0.086 0.000 0.755 173 L CB -0.834 41.220 42.059 -0.008 0.000 0.904 173 L HN 0.333 nan 8.230 nan 0.000 0.435 174 T N -1.092 113.364 114.554 -0.163 0.000 2.708 174 T HA -0.297 4.054 4.350 0.002 0.000 0.266 174 T C 1.838 176.424 174.700 -0.190 0.000 1.037 174 T CA 1.576 63.540 62.100 -0.228 0.000 1.146 174 T CB -0.154 68.621 68.868 -0.155 0.000 0.865 174 T HN 0.339 nan 8.240 nan 0.000 0.435 175 Q N 0.565 120.308 119.800 -0.095 0.000 2.084 175 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 175 Q C 2.475 178.432 176.000 -0.071 0.000 0.978 175 Q CA 1.291 57.059 55.803 -0.059 0.000 0.844 175 Q CB 0.006 28.746 28.738 0.003 0.000 0.898 175 Q HN 0.444 nan 8.270 nan 0.000 0.426 176 R N -0.211 120.248 120.500 -0.068 0.000 2.083 176 R HA -0.121 4.220 4.340 0.002 0.000 0.237 176 R C 2.445 178.668 176.300 -0.128 0.000 1.137 176 R CA 1.721 57.787 56.100 -0.057 0.000 0.951 176 R CB -0.235 30.052 30.300 -0.021 0.000 0.851 176 R HN 0.235 nan 8.270 nan 0.000 0.434 177 R N 0.302 120.631 120.500 -0.285 0.000 2.091 177 R HA -0.108 4.233 4.340 0.002 0.000 0.238 177 R C 2.283 178.441 176.300 -0.237 0.000 1.136 177 R CA 1.494 57.359 56.100 -0.392 0.000 0.959 177 R CB -0.411 29.427 30.300 -0.770 0.000 0.856 177 R HN 0.228 nan 8.270 nan 0.000 0.437 178 A N 0.764 123.467 122.820 -0.194 0.000 2.121 178 A HA 0.027 4.348 4.320 0.002 0.000 0.218 178 A C 2.002 179.537 177.584 -0.082 0.000 1.154 178 A CA 1.435 53.395 52.037 -0.128 0.000 0.679 178 A CB -0.159 18.776 19.000 -0.107 0.000 0.795 178 A HN 0.380 nan 8.150 nan 0.000 0.458 179 A N -1.890 120.888 122.820 -0.070 0.000 2.348 179 A HA 0.455 4.776 4.320 0.002 0.000 0.224 179 A C 1.603 179.171 177.584 -0.027 0.000 1.227 179 A CA 0.961 52.975 52.037 -0.038 0.000 0.885 179 A CB -0.704 18.283 19.000 -0.021 0.000 0.933 179 A HN 1.760 nan 8.150 nan 0.000 0.506 180 G N -0.300 108.477 108.800 -0.039 0.000 2.160 180 G HA2 -0.231 3.730 3.960 0.002 0.000 0.251 180 G HA3 -0.231 3.730 3.960 0.002 0.000 0.251 180 G C 0.029 174.935 174.900 0.010 0.000 1.008 180 G CA 0.460 45.552 45.100 -0.013 0.000 0.724 180 G HN 0.482 nan 8.290 nan 0.000 0.514 181 I N 2.090 122.665 120.570 0.008 0.000 2.353 181 I HA 0.306 4.477 4.170 0.002 0.000 0.293 181 I C -1.369 174.791 176.117 0.071 0.000 0.992 181 I CA -2.438 58.884 61.300 0.036 0.000 1.268 181 I CB 1.453 39.472 38.000 0.033 0.000 1.387 181 I HN -0.068 nan 8.210 nan 0.000 0.478 182 P HA 0.122 nan 4.420 nan 0.000 0.272 182 P C -0.507 176.858 177.300 0.108 0.000 1.230 182 P CA -0.381 62.790 63.100 0.118 0.000 0.788 182 P CB 0.595 32.350 31.700 0.093 0.000 0.949 183 A N 1.817 124.694 122.820 0.095 0.000 2.429 183 A HA 0.422 4.743 4.320 0.002 0.000 0.242 183 A C 0.203 177.762 177.584 -0.043 0.000 1.088 183 A CA -0.091 51.905 52.037 -0.069 0.000 0.784 183 A CB -0.681 18.205 19.000 -0.189 0.000 1.038 183 A HN 0.486 nan 8.150 nan 0.000 0.501 184 F N -1.176 118.837 119.950 0.105 0.000 2.457 184 F HA 0.706 5.235 4.527 0.002 0.000 0.330 184 F C 0.420 176.226 175.800 0.012 0.000 1.069 184 F CA -1.146 56.910 58.000 0.094 0.000 1.009 184 F CB -0.025 39.046 39.000 0.118 0.000 1.276 184 F HN 0.356 nan 8.300 nan 0.000 0.492 185 T N 1.470 116.233 114.554 0.349 0.000 2.909 185 T HA 0.567 4.918 4.350 0.002 0.000 0.289 185 T C 0.075 174.873 174.700 0.163 0.000 1.005 185 T CA -0.432 61.721 62.100 0.089 0.000 1.084 185 T CB 1.536 70.411 68.868 0.012 0.000 0.975 185 T HN 0.491 nan 8.240 nan 0.000 0.509 189 C N 3.384 122.867 119.300 0.304 0.000 2.849 189 C HA 0.460 4.921 4.460 0.002 0.000 0.271 189 C C 0.200 175.335 174.990 0.242 0.000 1.519 189 C CA -0.707 58.470 59.018 0.264 0.000 1.783 189 C CB -1.570 26.331 27.740 0.267 0.000 2.869 189 C HN 0.719 nan 8.230 nan 0.000 0.527 190 D N 1.085 121.612 120.400 0.213 0.000 2.332 190 D HA 0.148 4.789 4.640 0.002 0.000 0.252 190 D C -0.288 176.051 176.300 0.066 0.000 1.050 190 D CA -0.027 54.066 54.000 0.156 0.000 0.970 190 D CB 0.768 41.738 40.800 0.284 0.000 1.141 190 D HN 0.144 nan 8.370 nan 0.000 0.485 191 N N 1.343 120.081 118.700 0.064 0.000 2.739 191 N HA 0.189 4.930 4.740 0.002 0.000 0.266 191 N C -0.816 174.788 175.510 0.158 0.000 1.168 191 N CA 0.002 53.110 53.050 0.097 0.000 1.055 191 N CB -0.109 38.482 38.487 0.173 0.000 1.393 191 N HN 0.188 nan 8.380 nan 0.000 0.514 192 L N 1.830 123.090 121.223 0.062 0.000 2.401 192 L HA 0.417 4.758 4.340 0.002 0.000 0.266 192 L C -1.491 175.403 176.870 0.040 0.000 0.991 192 L CA -1.761 53.091 54.840 0.019 0.000 0.818 192 L CB 2.466 44.449 42.059 -0.127 0.000 1.321 192 L HN 0.091 nan 8.230 nan 0.000 0.413 193 P HA -0.150 nan 4.420 nan 0.000 0.216 193 P C -0.301 177.129 177.300 0.217 0.000 1.157 193 P CA 1.579 64.710 63.100 0.050 0.000 0.880 193 P CB 0.077 31.716 31.700 -0.101 0.000 0.791 194 H N -1.621 117.448 119.070 -0.002 0.000 2.340 194 H HA 0.144 4.701 4.556 0.002 0.000 0.233 194 H C 0.902 176.216 175.328 -0.024 0.000 1.435 194 H CA -0.692 55.356 56.048 0.001 0.000 1.389 194 H CB -0.012 29.749 29.762 -0.002 0.000 1.491 194 H HN 0.128 nan 8.280 nan 0.000 0.518 195 N N 1.181 119.932 118.700 0.086 0.000 2.166 195 N HA -0.149 4.592 4.740 0.002 0.000 0.186 195 N C 2.036 177.563 175.510 0.029 0.000 1.019 195 N CA 1.377 54.415 53.050 -0.021 0.000 0.856 195 N CB -0.471 38.016 38.487 -0.000 0.000 0.993 195 N HN 0.489 nan 8.380 nan 0.000 0.426 196 G N 0.134 109.002 108.800 0.112 0.000 2.404 196 G HA2 -0.067 3.894 3.960 0.002 0.000 0.215 196 G HA3 -0.067 3.894 3.960 0.002 0.000 0.215 196 G C 1.679 176.644 174.900 0.108 0.000 1.174 196 G CA 1.234 46.435 45.100 0.168 0.000 0.780 196 G HN 0.590 nan 8.290 nan 0.000 0.537 197 A N 0.112 122.978 122.820 0.077 0.000 1.933 197 A HA 0.068 4.389 4.320 0.002 0.000 0.218 197 A C 2.590 180.167 177.584 -0.012 0.000 1.175 197 A CA 1.830 53.885 52.037 0.030 0.000 0.628 197 A CB -0.576 18.480 19.000 0.092 0.000 0.814 197 A HN 0.257 nan 8.150 nan 0.000 0.444 198 V N -0.395 119.519 119.914 0.001 0.000 2.358 198 V HA -0.210 3.911 4.120 0.002 0.000 0.246 198 V C 2.746 178.873 176.094 0.055 0.000 1.047 198 V CA 2.430 64.722 62.300 -0.014 0.000 1.035 198 V CB -1.206 30.544 31.823 -0.121 0.000 0.658 198 V HN 0.609 nan 8.190 nan 0.000 0.452 199 T N -0.268 114.336 114.554 0.084 0.000 2.684 199 T HA -0.261 4.090 4.350 0.002 0.000 0.267 199 T C 2.027 176.700 174.700 -0.046 0.000 1.036 199 T CA 1.951 64.227 62.100 0.293 0.000 1.148 199 T CB -0.280 68.851 68.868 0.439 0.000 0.863 199 T HN 0.403 nan 8.240 nan 0.000 0.436 200 R N 1.116 121.312 120.500 -0.506 0.000 2.083 200 R HA -0.099 4.242 4.340 0.002 0.000 0.237 200 R C 2.494 178.501 176.300 -0.490 0.000 1.137 200 R CA 1.735 57.129 56.100 -1.178 0.000 0.951 200 R CB -0.180 29.513 30.300 -1.011 0.000 0.851 200 R HN 0.278 nan 8.270 nan 0.000 0.434 201 K N -0.295 119.970 120.400 -0.225 0.000 2.057 201 K HA -0.139 4.182 4.320 0.002 0.000 0.207 201 K C 1.921 178.451 176.600 -0.117 0.000 1.049 201 K CA 1.480 57.700 56.287 -0.112 0.000 0.931 201 K CB -0.151 32.333 32.500 -0.027 0.000 0.714 201 K HN 0.291 nan 8.250 nan 0.000 0.440 202 A N 1.182 123.975 122.820 -0.046 0.000 1.855 202 A HA -0.143 4.178 4.320 0.002 0.000 0.215 202 A C 2.036 179.370 177.584 -0.415 0.000 1.191 202 A CA 1.238 53.172 52.037 -0.172 0.000 0.613 202 A CB -0.657 18.498 19.000 0.257 0.000 0.829 202 A HN 0.363 nan 8.150 nan 0.000 0.442 203 L N -0.122 121.100 121.223 -0.002 0.000 2.046 203 L HA -0.097 4.244 4.340 0.002 0.000 0.208 203 L C 2.288 179.184 176.870 0.043 0.000 1.077 203 L CA 1.597 56.528 54.840 0.152 0.000 0.747 203 L CB -0.466 41.810 42.059 0.361 0.000 0.896 203 L HN 0.411 nan 8.230 nan 0.000 0.432 204 L N -0.977 120.209 121.223 -0.062 0.000 2.056 204 L HA -0.162 4.179 4.340 0.002 0.000 0.207 204 L C 2.648 179.546 176.870 0.048 0.000 1.078 204 L CA 1.112 55.953 54.840 0.002 0.000 0.749 204 L CB -0.930 41.089 42.059 -0.066 0.000 0.901 204 L HN 0.363 nan 8.230 nan 0.000 0.433 205 A N -0.166 122.544 122.820 -0.183 0.000 1.902 205 A HA -0.268 4.053 4.320 0.002 0.000 0.217 205 A C 2.168 179.522 177.584 -0.383 0.000 1.181 205 A CA 1.510 53.375 52.037 -0.286 0.000 0.623 205 A CB -0.785 17.949 19.000 -0.444 0.000 0.818 205 A HN 0.395 nan 8.150 nan 0.000 0.443 206 F N 0.870 120.341 119.950 -0.798 0.000 2.113 206 F HA -0.024 4.504 4.527 0.002 0.000 0.297 206 F C 2.530 178.299 175.800 -0.052 0.000 1.103 206 F CA 1.267 58.975 58.000 -0.487 0.000 1.248 206 F CB -0.370 38.331 39.000 -0.498 0.000 0.999 206 F HN 0.243 nan 8.300 nan 0.000 0.475 207 A N 0.423 123.364 122.820 0.202 0.000 1.940 207 A HA -0.105 4.216 4.320 0.002 0.000 0.219 207 A C 2.363 180.036 177.584 0.147 0.000 1.176 207 A CA 1.722 53.912 52.037 0.254 0.000 0.631 207 A CB -1.561 17.610 19.000 0.285 0.000 0.814 207 A HN 0.507 nan 8.150 nan 0.000 0.446 208 A N -0.375 122.504 122.820 0.098 0.000 1.972 208 A HA 0.000 4.321 4.320 0.002 0.000 0.219 208 A C 2.020 179.553 177.584 -0.085 0.000 1.169 208 A CA 1.367 53.400 52.037 -0.006 0.000 0.635 208 A CB -0.539 18.401 19.000 -0.099 0.000 0.810 208 A HN 0.486 nan 8.150 nan 0.000 0.446 209 L N -1.350 119.768 121.223 -0.175 0.000 2.376 209 L HA -0.093 4.248 4.340 0.002 0.000 0.219 209 L C 2.442 179.115 176.870 -0.328 0.000 1.133 209 L CA 0.533 55.217 54.840 -0.259 0.000 0.816 209 L CB -0.460 41.392 42.059 -0.345 0.000 0.933 209 L HN 0.462 nan 8.230 nan 0.000 0.449 210 H N 0.681 119.630 119.070 -0.202 0.000 2.273 210 H HA 0.142 4.699 4.556 0.001 0.000 0.317 210 H C 0.330 175.612 175.328 -0.077 0.000 1.062 210 H CA 1.165 57.127 56.048 -0.144 0.000 1.419 210 H CB 0.229 29.924 29.762 -0.112 0.000 1.442 210 H HN 0.408 nan 8.280 nan 0.000 0.542 211 N N -1.894 116.878 118.700 0.120 0.000 2.504 211 N HA 0.334 5.075 4.740 0.002 0.000 0.268 211 N C 0.058 175.618 175.510 0.083 0.000 1.184 211 N CA 0.099 53.187 53.050 0.063 0.000 0.875 211 N CB 1.292 39.810 38.487 0.052 0.000 1.630 211 N HN 0.087 nan 8.380 nan 0.000 0.486 212 A N 0.243 123.091 122.820 0.046 0.000 1.940 212 A HA -0.222 4.099 4.320 0.002 0.000 0.219 212 A C 1.820 179.497 177.584 0.156 0.000 1.176 212 A CA 1.602 53.675 52.037 0.061 0.000 0.631 212 A CB -0.778 18.228 19.000 0.009 0.000 0.814 212 A HN 0.809 nan 8.150 nan 0.000 0.446 213 E N -0.157 120.113 120.200 0.115 0.000 2.051 213 E HA -0.196 4.155 4.350 0.002 0.000 0.192 213 E C 1.961 178.667 176.600 0.177 0.000 0.991 213 E CA 1.572 58.049 56.400 0.130 0.000 0.799 213 E CB -0.365 29.377 29.700 0.069 0.000 0.748 213 E HN 0.480 nan 8.360 nan 0.000 0.449 214 L N 1.511 122.820 121.223 0.144 0.000 2.046 214 L HA -0.167 4.174 4.340 0.002 0.000 0.208 214 L C 2.642 179.670 176.870 0.263 0.000 1.077 214 L CA 2.068 57.002 54.840 0.158 0.000 0.747 214 L CB -0.895 41.214 42.059 0.084 0.000 0.896 214 L HN 0.297 nan 8.230 nan 0.000 0.432 215 H N -0.478 118.685 119.070 0.156 0.000 2.319 215 H HA -0.186 4.371 4.556 0.001 0.000 0.299 215 H C 1.550 176.978 175.328 0.167 0.000 1.092 215 H CA 2.252 58.388 56.048 0.147 0.000 1.302 215 H CB -0.086 29.726 29.762 0.083 0.000 1.373 215 H HN 0.390 nan 8.280 nan 0.000 0.497 216 D N -0.265 120.322 120.400 0.313 0.000 2.144 216 D HA -0.129 4.511 4.640 0.002 0.000 0.200 216 D C 2.068 178.489 176.300 0.202 0.000 0.978 216 D CA 0.881 55.020 54.000 0.232 0.000 0.833 216 D CB -0.836 40.118 40.800 0.255 0.000 0.961 216 D HN 0.497 nan 8.370 nan 0.000 0.470 217 W N 1.229 122.588 121.300 0.097 0.000 2.381 217 W HA -0.036 4.625 4.660 0.001 0.000 0.301 217 W C 1.978 178.608 176.519 0.186 0.000 1.205 217 W CA 0.994 58.437 57.345 0.163 0.000 1.285 217 W CB -0.215 29.270 29.460 0.042 0.000 1.133 217 W HN -0.131 nan 8.180 nan 0.000 0.521 218 I N 0.644 121.412 120.570 0.330 0.000 2.252 218 I HA -0.311 3.860 4.170 0.002 0.000 0.245 218 I C 2.537 178.663 176.117 0.015 0.000 1.102 218 I CA 1.674 63.075 61.300 0.168 0.000 1.385 218 I CB -0.695 37.463 38.000 0.264 0.000 1.064 218 I HN -0.076 nan 8.210 nan 0.000 0.414 219 K N 1.238 121.605 120.400 -0.054 0.000 2.103 219 K HA -0.199 4.122 4.320 0.002 0.000 0.207 219 K C 1.972 178.516 176.600 -0.093 0.000 1.048 219 K CA 1.680 57.921 56.287 -0.078 0.000 0.930 219 K CB -0.051 32.338 32.500 -0.186 0.000 0.716 219 K HN 0.336 nan 8.250 nan 0.000 0.444 220 A N -0.566 122.147 122.820 -0.177 0.000 2.132 220 A HA -0.010 4.311 4.320 0.002 0.000 0.213 220 A C 1.222 178.415 177.584 -0.651 0.000 1.154 220 A CA 0.580 52.402 52.037 -0.358 0.000 0.753 220 A CB -0.148 18.625 19.000 -0.379 0.000 0.826 220 A HN 0.370 nan 8.150 nan 0.000 0.469 221 H N -1.867 116.870 119.070 -0.556 0.000 3.058 221 H HA 0.276 4.833 4.556 0.002 0.000 0.258 221 H C -0.472 174.561 175.328 -0.491 0.000 1.015 221 H CA 0.223 55.868 56.048 -0.671 0.000 1.210 221 H CB 0.786 29.711 29.762 -1.395 0.000 1.481 221 H HN 0.194 nan 8.280 nan 0.000 0.492 222 V N 2.828 122.561 119.914 -0.303 0.000 2.483 222 V HA 0.229 4.350 4.120 0.002 0.000 0.295 222 V C 0.351 176.180 176.094 -0.442 0.000 1.035 222 V CA -0.654 61.425 62.300 -0.367 0.000 0.896 222 V CB 1.770 33.367 31.823 -0.377 0.000 0.986 222 V HN 0.302 nan 8.190 nan 0.000 0.447 223 S N 3.150 118.545 115.700 -0.507 0.000 2.638 223 S HA 0.812 5.283 4.470 0.002 0.000 0.298 223 S C -0.973 173.233 174.600 -0.658 0.000 1.111 223 S CA -0.546 57.426 58.200 -0.379 0.000 1.027 223 S CB 1.368 64.427 63.200 -0.234 0.000 1.064 223 S HN 0.407 nan 8.310 nan 0.000 0.525 224 F N 1.422 121.341 119.950 -0.050 0.000 2.794 224 F HA 0.373 4.900 4.527 0.001 0.000 0.353 224 F C -2.498 173.286 175.800 -0.027 0.000 1.371 224 F CA -1.792 56.205 58.000 -0.006 0.000 1.173 224 F CB 1.372 40.399 39.000 0.045 0.000 1.693 224 F HN 0.370 nan 8.300 nan 0.000 0.606 225 P HA 0.004 nan 4.420 nan 0.000 0.268 225 P C -0.398 176.974 177.300 0.119 0.000 1.204 225 P CA 0.126 63.238 63.100 0.021 0.000 0.768 225 P CB 0.977 32.603 31.700 -0.124 0.000 0.842 226 N N 0.839 119.608 118.700 0.114 0.000 2.483 226 N HA 0.515 5.255 4.740 0.002 0.000 0.269 226 N C -0.014 175.589 175.510 0.156 0.000 1.209 226 N CA -0.070 53.056 53.050 0.127 0.000 0.969 226 N CB 1.436 39.972 38.487 0.082 0.000 1.173 226 N HN 0.539 nan 8.380 nan 0.000 0.475 230 D N 3.167 123.637 120.400 0.118 0.000 2.763 230 D HA 0.692 5.333 4.640 0.002 0.000 0.235 230 D C -0.773 175.721 176.300 0.323 0.000 1.334 230 D CA -0.150 53.968 54.000 0.197 0.000 0.950 230 D CB 2.201 43.201 40.800 0.334 0.000 1.433 230 D HN 1.019 nan 8.370 nan 0.000 0.580 231 R N 4.636 125.333 120.500 0.328 0.000 3.008 231 R HA 0.243 4.584 4.340 0.002 0.000 0.284 231 R C -1.089 175.359 176.300 0.247 0.000 1.187 231 R CA -0.512 55.776 56.100 0.315 0.000 1.139 231 R CB 0.396 30.854 30.300 0.264 0.000 1.273 231 R HN 0.412 nan 8.270 nan 0.000 0.410 232 I N 3.716 124.394 120.570 0.180 0.000 2.662 232 I HA 0.058 4.229 4.170 0.002 0.000 0.285 232 I C -0.031 176.142 176.117 0.094 0.000 1.161 232 I CA 0.953 62.330 61.300 0.128 0.000 1.415 232 I CB 1.220 39.305 38.000 0.141 0.000 1.385 232 I HN 0.502 nan 8.210 nan 0.000 0.552 233 T N 7.029 121.634 114.554 0.086 0.000 3.009 233 T HA 0.329 4.680 4.350 0.002 0.000 0.346 233 T C -2.221 172.489 174.700 0.017 0.000 1.092 233 T CA -1.103 61.030 62.100 0.054 0.000 1.080 233 T CB 1.154 70.111 68.868 0.147 0.000 1.037 233 T HN 0.261 nan 8.240 nan 0.000 0.487 237 S N 1.459 117.361 115.700 0.336 0.000 2.655 237 S HA 0.411 4.882 4.470 0.002 0.000 0.265 237 S C 1.600 176.343 174.600 0.238 0.000 1.240 237 S CA -0.270 58.093 58.200 0.271 0.000 0.986 237 S CB 0.784 64.155 63.200 0.286 0.000 0.985 237 S HN 0.431 nan 8.310 nan 0.000 0.562 238 T N 1.465 116.121 114.554 0.170 0.000 2.720 238 T HA -0.081 4.270 4.350 0.002 0.000 0.268 238 T C 2.138 176.920 174.700 0.136 0.000 1.037 238 T CA 1.650 63.834 62.100 0.141 0.000 1.144 238 T CB -0.966 67.962 68.868 0.101 0.000 0.864 238 T HN 0.796 nan 8.240 nan 0.000 0.444 239 A N 1.334 124.219 122.820 0.108 0.000 1.902 239 A HA -0.198 4.122 4.320 0.002 0.000 0.217 239 A C 2.117 179.739 177.584 0.064 0.000 1.181 239 A CA 1.460 53.526 52.037 0.049 0.000 0.623 239 A CB -0.825 18.162 19.000 -0.021 0.000 0.818 239 A HN 0.524 nan 8.150 nan 0.000 0.443 240 H N -0.727 118.429 119.070 0.144 0.000 2.353 240 H HA -0.117 4.440 4.556 0.002 0.000 0.300 240 H C 2.285 177.745 175.328 0.219 0.000 1.090 240 H CA 1.879 58.028 56.048 0.168 0.000 1.327 240 H CB -0.173 29.680 29.762 0.152 0.000 1.383 240 H HN 0.591 nan 8.280 nan 0.000 0.508 241 R N 0.771 121.456 120.500 0.307 0.000 2.075 241 R HA -0.070 4.271 4.340 0.002 0.000 0.232 241 R C 2.384 178.806 176.300 0.203 0.000 1.126 241 R CA 0.860 57.104 56.100 0.241 0.000 0.963 241 R CB -0.186 30.235 30.300 0.202 0.000 0.858 241 R HN 0.215 nan 8.270 nan 0.000 0.435 242 L N 0.573 121.901 121.223 0.175 0.000 2.141 242 L HA -0.146 4.195 4.340 0.002 0.000 0.209 242 L C 2.808 179.781 176.870 0.172 0.000 1.094 242 L CA 1.315 56.251 54.840 0.160 0.000 0.763 242 L CB -0.492 41.635 42.059 0.114 0.000 0.908 242 L HN 0.413 nan 8.230 nan 0.000 0.437 243 Q N 0.375 120.287 119.800 0.187 0.000 2.124 243 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 243 Q C 2.282 178.407 176.000 0.209 0.000 0.977 243 Q CA 1.456 57.381 55.803 0.202 0.000 0.850 243 Q CB -0.035 28.857 28.738 0.256 0.000 0.901 243 Q HN 0.391 nan 8.270 nan 0.000 0.429 244 L N 0.270 121.617 121.223 0.206 0.000 2.046 244 L HA -0.192 4.149 4.340 0.002 0.000 0.208 244 L C 2.279 179.119 176.870 -0.050 0.000 1.077 244 L CA 2.524 57.285 54.840 -0.131 0.000 0.747 244 L CB -0.792 41.175 42.059 -0.155 0.000 0.896 244 L HN 0.383 nan 8.230 nan 0.000 0.432 245 H N -0.641 118.419 119.070 -0.017 0.000 2.326 245 H HA -0.133 4.424 4.556 0.002 0.000 0.301 245 H C 1.831 177.140 175.328 -0.033 0.000 1.081 245 H CA 2.108 58.147 56.048 -0.016 0.000 1.334 245 H CB -0.204 29.563 29.762 0.009 0.000 1.385 245 H HN 0.394 nan 8.280 nan 0.000 0.504 246 D N 0.428 120.757 120.400 -0.119 0.000 2.104 246 D HA -0.146 4.495 4.640 0.002 0.000 0.194 246 D C 1.908 178.070 176.300 -0.229 0.000 0.994 246 D CA 1.588 55.493 54.000 -0.159 0.000 0.830 246 D CB -0.088 40.699 40.800 -0.021 0.000 0.959 246 D HN 0.649 nan 8.370 nan 0.000 0.452 247 E N -0.606 119.452 120.200 -0.237 0.000 2.250 247 E HA -0.031 4.320 4.350 0.002 0.000 0.192 247 E C 0.999 177.148 176.600 -0.753 0.000 0.986 247 E CA 0.647 56.777 56.400 -0.451 0.000 0.849 247 E CB 0.197 29.615 29.700 -0.469 0.000 0.797 247 E HN 0.516 nan 8.360 nan 0.000 0.482 248 H N -1.097 117.869 119.070 -0.174 0.000 3.230 248 H HA 0.230 4.787 4.556 0.002 0.000 0.259 248 H C 1.060 176.293 175.328 -0.157 0.000 1.195 248 H CA 0.511 56.461 56.048 -0.163 0.000 1.112 248 H CB 1.514 31.154 29.762 -0.203 0.000 1.638 248 H HN 0.283 nan 8.280 nan 0.000 0.624 249 G N 1.887 110.588 108.800 -0.165 0.000 2.189 249 G HA2 -0.301 3.660 3.960 0.002 0.000 0.267 249 G HA3 -0.301 3.660 3.960 0.002 0.000 0.267 249 G C 0.326 175.238 174.900 0.019 0.000 0.975 249 G CA 0.418 45.425 45.100 -0.156 0.000 0.644 249 G HN 0.353 nan 8.290 nan 0.000 0.537 250 I N 1.361 121.956 120.570 0.042 0.000 2.395 250 I HA 0.277 4.448 4.170 0.002 0.000 0.289 250 I C -0.538 175.673 176.117 0.156 0.000 1.023 250 I CA -0.524 60.821 61.300 0.075 0.000 1.350 250 I CB 1.035 39.039 38.000 0.007 0.000 1.409 250 I HN -0.073 nan 8.210 nan 0.000 0.507 251 D N 5.752 126.229 120.400 0.128 0.000 2.467 251 D HA 0.171 4.812 4.640 0.002 0.000 0.220 251 D C -0.753 175.587 176.300 0.065 0.000 1.103 251 D CA -0.077 53.972 54.000 0.083 0.000 0.886 251 D CB 1.271 42.082 40.800 0.020 0.000 1.025 251 D HN 0.391 nan 8.370 nan 0.000 0.514 252 D N 0.997 121.446 120.400 0.082 0.000 2.308 252 D HA 0.319 4.960 4.640 0.002 0.000 0.242 252 D C 0.687 177.064 176.300 0.129 0.000 1.059 252 D CA -0.756 53.303 54.000 0.098 0.000 0.830 252 D CB 1.948 42.806 40.800 0.096 0.000 1.161 252 D HN 0.242 nan 8.370 nan 0.000 0.494 253 A N 3.593 126.496 122.820 0.139 0.000 2.067 253 A HA -0.060 4.261 4.320 0.002 0.000 0.219 253 A C 0.582 178.338 177.584 0.286 0.000 1.158 253 A CA 0.511 52.643 52.037 0.157 0.000 0.661 253 A CB -0.151 18.919 19.000 0.117 0.000 0.801 253 A HN 0.573 nan 8.150 nan 0.000 0.452 254 W N 0.752 122.088 121.300 0.059 0.000 1.660 254 W HA 0.354 5.015 4.660 0.001 0.000 0.312 254 W C -3.090 173.484 176.519 0.091 0.000 0.987 254 W CA -2.718 54.662 57.345 0.059 0.000 1.268 254 W CB 0.870 30.343 29.460 0.021 0.000 1.360 254 W HN -0.019 nan 8.180 nan 0.000 0.352 255 P HA 0.285 nan 4.420 nan 0.000 0.276 255 P C -0.865 176.315 177.300 -0.201 0.000 1.261 255 P CA -0.109 62.994 63.100 0.005 0.000 0.800 255 P CB 2.406 34.167 31.700 0.103 0.000 1.066 256 V N 1.451 121.296 119.914 -0.116 0.000 2.459 256 V HA 0.407 4.528 4.120 0.002 0.000 0.295 256 V C -0.264 175.793 176.094 -0.061 0.000 1.029 256 V CA -0.791 61.385 62.300 -0.206 0.000 0.874 256 V CB 1.497 33.164 31.823 -0.261 0.000 0.985 256 V HN 0.410 nan 8.190 nan 0.000 0.438 257 V N 4.587 124.430 119.914 -0.119 0.000 2.630 257 V HA 0.979 5.100 4.120 0.002 0.000 0.305 257 V C -0.128 175.873 176.094 -0.155 0.000 1.046 257 V CA -0.510 61.703 62.300 -0.145 0.000 0.934 257 V CB 0.848 32.470 31.823 -0.336 0.000 1.003 257 V HN 1.407 nan 8.190 nan 0.000 0.451 258 C N 1.850 121.064 119.300 -0.143 0.000 3.292 258 C HA 0.736 5.197 4.460 0.002 0.000 0.338 258 C C -0.403 174.528 174.990 -0.097 0.000 1.323 258 C CA -0.454 58.502 59.018 -0.104 0.000 1.232 258 C CB 1.012 28.681 27.740 -0.118 0.000 1.517 258 C HN 1.282 nan 8.230 nan 0.000 0.470 259 E N 1.418 121.594 120.200 -0.040 0.000 2.371 259 E HA 0.418 4.769 4.350 0.002 0.000 0.257 259 E C -2.025 174.553 176.600 -0.037 0.000 1.134 259 E CA -0.957 55.435 56.400 -0.013 0.000 0.919 259 E CB 0.534 30.274 29.700 0.066 0.000 1.025 259 E HN 0.426 nan 8.360 nan 0.000 0.438 260 P HA -0.079 nan 4.420 nan 0.000 0.217 260 P C 0.068 177.361 177.300 -0.012 0.000 1.151 260 P CA 0.669 63.750 63.100 -0.031 0.000 0.828 260 P CB -0.040 31.665 31.700 0.008 0.000 0.788 261 F N 0.894 120.813 119.950 -0.053 0.000 2.563 261 F HA 0.278 4.806 4.527 0.002 0.000 0.363 261 F C 0.054 175.839 175.800 -0.024 0.000 1.123 261 F CA 0.263 58.249 58.000 -0.022 0.000 1.307 261 F CB 0.371 39.370 39.000 -0.002 0.000 1.115 261 F HN -0.262 nan 8.300 nan 0.000 0.592 262 V N 6.281 125.600 119.914 -0.992 0.000 2.924 262 V HA 0.423 4.544 4.120 0.002 0.000 0.300 262 V C -1.574 174.160 176.094 -0.601 0.000 1.227 262 V CA -0.313 61.628 62.300 -0.598 0.000 0.954 262 V CB 1.895 33.466 31.823 -0.421 0.000 1.055 262 V HN 0.968 nan 8.190 nan 0.000 0.429 263 Q N 4.881 124.589 119.800 -0.153 0.000 2.418 263 Q HA 0.563 4.904 4.340 0.002 0.000 0.282 263 Q C -2.514 173.717 176.000 0.385 0.000 1.044 263 Q CA -0.665 55.176 55.803 0.064 0.000 0.813 263 Q CB 2.466 31.226 28.738 0.036 0.000 1.428 263 Q HN 0.779 nan 8.270 nan 0.000 0.402 264 W N 3.885 125.186 121.300 0.002 0.000 3.036 264 W HA 0.542 5.203 4.660 0.002 0.000 0.337 264 W C -2.312 174.062 176.519 -0.241 0.000 1.055 264 W CA -0.594 56.705 57.345 -0.077 0.000 1.248 264 W CB 1.265 30.457 29.460 -0.447 0.000 1.335 264 W HN 0.408 nan 8.180 nan 0.000 0.446 265 V N 7.534 127.529 119.914 0.135 0.000 2.409 265 V HA 0.533 4.654 4.120 0.002 0.000 0.291 265 V C -0.211 175.800 176.094 -0.139 0.000 1.020 265 V CA -0.794 61.422 62.300 -0.140 0.000 0.848 265 V CB 1.506 33.261 31.823 -0.114 0.000 0.990 265 V HN 0.468 nan 8.190 nan 0.000 0.430 266 L N 3.374 124.332 121.223 -0.441 0.000 2.341 266 L HA 0.604 4.945 4.340 0.002 0.000 0.267 266 L C -0.024 176.819 176.870 -0.045 0.000 1.009 266 L CA -0.664 53.995 54.840 -0.301 0.000 0.819 266 L CB 2.746 44.389 42.059 -0.694 0.000 1.323 266 L HN 0.623 nan 8.230 nan 0.000 0.425 267 E N 1.059 121.340 120.200 0.134 0.000 2.259 267 E HA 0.045 4.396 4.350 0.002 0.000 0.281 267 E C -1.013 175.821 176.600 0.390 0.000 1.027 267 E CA -0.424 56.103 56.400 0.211 0.000 0.838 267 E CB 1.129 30.908 29.700 0.132 0.000 1.066 267 E HN 0.289 nan 8.360 nan 0.000 0.401 268 D N 3.561 124.221 120.400 0.435 0.000 2.608 268 D HA 0.035 4.676 4.640 0.002 0.000 0.224 268 D C -0.890 175.594 176.300 0.307 0.000 1.123 268 D CA 0.067 54.337 54.000 0.451 0.000 1.030 268 D CB -0.150 40.715 40.800 0.107 0.000 1.093 268 D HN 0.191 nan 8.370 nan 0.000 0.497 269 K N 2.644 123.193 120.400 0.249 0.000 2.624 269 K HA 0.237 4.558 4.320 0.002 0.000 0.200 269 K C -1.000 175.435 176.600 -0.274 0.000 1.036 269 K CA -0.599 55.690 56.287 0.004 0.000 1.029 269 K CB 0.701 33.169 32.500 -0.054 0.000 1.317 269 K HN 0.080 nan 8.250 nan 0.000 0.555 270 F N 0.893 120.863 119.950 0.032 0.000 2.499 270 F HA 0.097 4.625 4.527 0.002 0.000 0.333 270 F C 1.303 177.114 175.800 0.017 0.000 1.138 270 F CA -1.131 56.892 58.000 0.038 0.000 0.945 270 F CB 1.597 40.617 39.000 0.035 0.000 1.181 270 F HN 0.078 nan 8.300 nan 0.000 0.435 271 V N -0.314 119.652 119.914 0.086 0.000 2.719 271 V HA -0.005 4.116 4.120 0.002 0.000 0.252 271 V C 0.865 177.021 176.094 0.103 0.000 1.065 271 V CA 1.502 63.832 62.300 0.051 0.000 1.086 271 V CB -0.312 31.493 31.823 -0.030 0.000 0.700 271 V HN 0.770 nan 8.190 nan 0.000 0.467 272 N N 0.834 119.644 118.700 0.182 0.000 2.497 272 N HA 0.418 5.159 4.740 0.002 0.000 0.284 272 N C 0.375 176.047 175.510 0.270 0.000 1.459 272 N CA 0.753 53.919 53.050 0.193 0.000 0.899 272 N CB 0.647 39.254 38.487 0.200 0.000 1.316 272 N HN 0.846 nan 8.380 nan 0.000 0.500 273 G N 1.416 110.363 108.800 0.245 0.000 2.795 273 G HA2 -0.124 3.837 3.960 0.002 0.000 0.664 273 G HA3 -0.124 3.837 3.960 0.002 0.000 0.664 273 G C -0.979 173.971 174.900 0.083 0.000 1.381 273 G CA -0.283 44.947 45.100 0.216 0.000 0.853 273 G HN 0.692 nan 8.290 nan 0.000 0.545 274 R N -1.368 118.904 120.500 -0.380 0.000 2.728 274 R HA 0.677 5.018 4.340 0.002 0.000 0.274 274 R C -3.374 171.890 176.300 -1.727 0.000 1.032 274 R CA -1.554 53.726 56.100 -1.366 0.000 0.866 274 R CB 0.655 30.077 30.300 -1.464 0.000 1.263 274 R HN 0.534 nan 8.270 nan 0.000 0.475 275 P HA 0.121 nan 4.420 nan 0.000 0.272 275 P C -0.429 176.116 177.300 -1.257 0.000 1.223 275 P CA -0.395 61.492 63.100 -2.022 0.000 0.784 275 P CB 0.782 31.123 31.700 -2.265 0.000 0.923 276 A N 2.350 124.747 122.820 -0.705 0.000 3.029 276 A HA 0.014 4.335 4.320 0.002 0.000 0.251 276 A C 0.920 178.363 177.584 -0.234 0.000 1.749 276 A CA -0.393 51.404 52.037 -0.401 0.000 1.386 276 A CB -1.434 17.419 19.000 -0.246 0.000 1.043 276 A HN 0.584 nan 8.150 nan 0.000 0.638 277 W N 1.004 122.148 121.300 -0.259 0.000 2.387 277 W HA -0.176 4.485 4.660 0.001 0.000 0.272 277 W C 1.879 178.306 176.519 -0.154 0.000 1.224 277 W CA 1.405 58.608 57.345 -0.237 0.000 1.210 277 W CB -0.262 28.939 29.460 -0.431 0.000 1.125 277 W HN 0.866 nan 8.180 nan 0.000 0.572 278 E N 0.877 121.177 120.200 0.168 0.000 2.268 278 E HA -0.192 4.159 4.350 0.002 0.000 0.195 278 E C 1.379 178.003 176.600 0.040 0.000 0.995 278 E CA 0.999 57.473 56.400 0.122 0.000 0.836 278 E CB -0.707 29.069 29.700 0.126 0.000 0.763 278 E HN 0.255 nan 8.360 nan 0.000 0.491 279 K N 0.949 121.357 120.400 0.014 0.000 2.439 279 K HA -0.015 4.306 4.320 0.002 0.000 0.197 279 K C 1.536 178.152 176.600 0.027 0.000 1.041 279 K CA 1.109 57.398 56.287 0.003 0.000 0.970 279 K CB 0.216 32.702 32.500 -0.025 0.000 0.773 279 K HN 0.177 nan 8.250 nan 0.000 0.479 280 V N -4.120 115.831 119.914 0.062 0.000 2.988 280 V HA 0.498 4.619 4.120 0.002 0.000 0.356 280 V C 0.602 176.789 176.094 0.155 0.000 1.380 280 V CA -0.031 62.328 62.300 0.098 0.000 1.184 280 V CB 0.182 32.078 31.823 0.121 0.000 1.204 280 V HN 0.293 nan 8.190 nan 0.000 0.530 281 G N -0.073 108.774 108.800 0.079 0.000 2.195 281 G HA2 -0.207 3.754 3.960 0.002 0.000 0.224 281 G HA3 -0.207 3.754 3.960 0.002 0.000 0.224 281 G C 0.093 174.953 174.900 -0.065 0.000 0.990 281 G CA -0.088 45.056 45.100 0.072 0.000 0.639 281 G HN 0.776 nan 8.290 nan 0.000 0.514 282 V N 1.595 121.353 119.914 -0.259 0.000 2.715 282 V HA 0.417 4.538 4.120 0.002 0.000 0.299 282 V C 0.658 176.525 176.094 -0.379 0.000 1.054 282 V CA 0.286 62.259 62.300 -0.545 0.000 1.077 282 V CB 1.436 32.724 31.823 -0.892 0.000 0.972 282 V HN 0.474 nan 8.190 nan 0.000 0.484 283 Q N 3.065 122.600 119.800 -0.442 0.000 2.274 283 Q HA 0.609 4.950 4.340 0.002 0.000 0.260 283 Q C -1.462 174.254 176.000 -0.472 0.000 0.974 283 Q CA -0.318 55.316 55.803 -0.282 0.000 0.876 283 Q CB 2.143 30.768 28.738 -0.188 0.000 1.297 283 Q HN 0.616 nan 8.270 nan 0.000 0.446 284 F N 0.266 120.139 119.950 -0.128 0.000 2.508 284 F HA 0.594 5.122 4.527 0.002 0.000 0.325 284 F C 0.360 176.134 175.800 -0.043 0.000 1.090 284 F CA -0.495 57.452 58.000 -0.089 0.000 0.945 284 F CB 2.461 41.413 39.000 -0.080 0.000 1.156 284 F HN 0.362 nan 8.300 nan 0.000 0.463 285 T N 0.765 115.409 114.554 0.151 0.000 2.868 285 T HA 0.219 4.570 4.350 0.002 0.000 0.306 285 T C 0.321 175.101 174.700 0.133 0.000 1.224 285 T CA -0.595 61.579 62.100 0.124 0.000 1.012 285 T CB 1.336 70.271 68.868 0.112 0.000 1.221 285 T HN 0.568 nan 8.240 nan 0.000 0.499 286 D N 1.174 121.638 120.400 0.107 0.000 2.097 286 D HA -0.008 4.633 4.640 0.002 0.000 0.195 286 D C 0.281 176.625 176.300 0.072 0.000 0.989 286 D CA 1.379 55.428 54.000 0.082 0.000 0.827 286 D CB 0.235 41.069 40.800 0.056 0.000 0.966 286 D HN 0.577 nan 8.370 nan 0.000 0.456 287 D N -0.040 120.405 120.400 0.075 0.000 2.421 287 D HA 0.080 4.721 4.640 0.002 0.000 0.254 287 D C 0.152 176.504 176.300 0.086 0.000 1.238 287 D CA -0.472 53.552 54.000 0.040 0.000 0.919 287 D CB 1.673 42.466 40.800 -0.012 0.000 1.152 287 D HN -0.260 nan 8.370 nan 0.000 0.552 288 V N 3.628 123.609 119.914 0.111 0.000 3.541 288 V HA -0.062 4.059 4.120 0.002 0.000 0.267 288 V C 2.054 178.220 176.094 0.120 0.000 1.213 288 V CA 2.048 64.481 62.300 0.222 0.000 1.149 288 V CB -0.529 31.401 31.823 0.178 0.000 0.822 288 V HN 0.813 nan 8.190 nan 0.000 0.462 289 T N -0.589 113.950 114.554 -0.025 0.000 2.720 289 T HA -0.084 4.267 4.350 0.002 0.000 0.268 289 T C 0.100 174.762 174.700 -0.063 0.000 1.037 289 T CA 1.528 63.584 62.100 -0.072 0.000 1.144 289 T CB -1.768 66.893 68.868 -0.344 0.000 0.864 289 T HN 0.528 nan 8.240 nan 0.000 0.444 290 P HA -0.054 nan 4.420 nan 0.000 0.221 290 P C 0.914 178.049 177.300 -0.275 0.000 1.150 290 P CA 1.055 63.994 63.100 -0.268 0.000 0.800 290 P CB -0.316 31.140 31.700 -0.407 0.000 0.787 291 Y N 0.569 120.847 120.300 -0.037 0.000 2.220 291 Y HA -0.128 4.423 4.550 0.002 0.000 0.291 291 Y C 2.864 178.741 175.900 -0.037 0.000 1.129 291 Y CA 0.995 59.057 58.100 -0.064 0.000 1.161 291 Y CB -0.726 37.711 38.460 -0.039 0.000 0.997 291 Y HN -0.015 nan 8.280 nan 0.000 0.522 292 E N 1.142 121.436 120.200 0.157 0.000 2.106 292 E HA -0.100 4.251 4.350 0.002 0.000 0.192 292 E C 0.374 177.020 176.600 0.077 0.000 0.984 292 E CA 0.593 57.064 56.400 0.119 0.000 0.806 292 E CB -0.065 29.717 29.700 0.137 0.000 0.750 292 E HN 0.418 nan 8.360 nan 0.000 0.458 296 I N 2.071 122.623 120.570 -0.030 0.000 2.226 296 I HA -0.106 4.065 4.170 0.002 0.000 0.245 296 I C 2.383 178.454 176.117 -0.077 0.000 1.100 296 I CA 2.213 63.450 61.300 -0.105 0.000 1.374 296 I CB -1.335 36.663 38.000 -0.004 0.000 1.057 296 I HN 0.400 nan 8.210 nan 0.000 0.413 297 G N 0.674 109.474 108.800 -0.001 0.000 2.402 297 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 297 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 297 G C 1.815 176.742 174.900 0.044 0.000 1.162 297 G CA 0.398 45.516 45.100 0.030 0.000 0.777 297 G HN 0.297 nan 8.290 nan 0.000 0.539 298 L N -0.730 120.515 121.223 0.036 0.000 2.130 298 L HA 0.290 4.631 4.340 0.002 0.000 0.200 298 L C 2.626 179.493 176.870 -0.005 0.000 1.075 298 L CA 0.214 55.081 54.840 0.045 0.000 0.768 298 L CB -0.353 41.773 42.059 0.111 0.000 0.933 298 L HN 0.176 nan 8.230 nan 0.000 0.451 299 L N -0.030 121.166 121.223 -0.046 0.000 2.034 299 L HA -0.124 4.217 4.340 0.002 0.000 0.203 299 L C 2.095 178.876 176.870 -0.149 0.000 1.074 299 L CA 1.567 56.334 54.840 -0.122 0.000 0.748 299 L CB -0.167 41.813 42.059 -0.132 0.000 0.905 299 L HN 0.262 nan 8.230 nan 0.000 0.439 300 N N -0.152 118.357 118.700 -0.318 0.000 2.188 300 N HA -0.115 4.626 4.740 0.002 0.000 0.184 300 N C 1.711 177.032 175.510 -0.315 0.000 1.018 300 N CA 1.165 53.850 53.050 -0.607 0.000 0.858 300 N CB -0.397 37.139 38.487 -1.585 0.000 0.989 300 N HN 0.455 nan 8.380 nan 0.000 0.426 301 G N -0.036 108.703 108.800 -0.102 0.000 2.440 301 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 301 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 301 G C 1.627 176.594 174.900 0.110 0.000 1.154 301 G CA 0.868 46.052 45.100 0.140 0.000 0.767 301 G HN 0.236 nan 8.290 nan 0.000 0.552 302 S N -0.557 115.230 115.700 0.146 0.000 2.383 302 S HA -0.065 4.406 4.470 0.002 0.000 0.227 302 S C 1.887 176.600 174.600 0.189 0.000 1.026 302 S CA 0.882 59.173 58.200 0.153 0.000 0.981 302 S CB -0.407 62.920 63.200 0.212 0.000 0.818 302 S HN 0.627 nan 8.310 nan 0.000 0.472 303 H N 0.753 119.863 119.070 0.066 0.000 2.319 303 H HA -0.010 4.547 4.556 0.002 0.000 0.299 303 H C 2.026 177.264 175.328 -0.150 0.000 1.092 303 H CA 1.318 57.288 56.048 -0.130 0.000 1.302 303 H CB -0.075 29.556 29.762 -0.218 0.000 1.373 303 H HN 0.230 nan 8.280 nan 0.000 0.497 304 L N -0.055 121.175 121.223 0.011 0.000 2.083 304 L HA -0.161 4.180 4.340 0.002 0.000 0.209 304 L C 2.865 179.710 176.870 -0.042 0.000 1.083 304 L CA 0.796 55.566 54.840 -0.117 0.000 0.752 304 L CB -0.532 41.440 42.059 -0.145 0.000 0.899 304 L HN 0.350 nan 8.230 nan 0.000 0.433 305 A N 0.082 122.878 122.820 -0.040 0.000 1.972 305 A HA -0.138 4.183 4.320 0.002 0.000 0.219 305 A C 2.207 179.928 177.584 0.228 0.000 1.169 305 A CA 1.314 53.366 52.037 0.026 0.000 0.635 305 A CB -0.442 18.337 19.000 -0.368 0.000 0.810 305 A HN 0.392 nan 8.150 nan 0.000 0.446 306 L N -1.993 119.339 121.223 0.183 0.000 2.209 306 L HA -0.044 4.297 4.340 0.002 0.000 0.207 306 L C 2.715 179.713 176.870 0.214 0.000 1.094 306 L CA 1.403 56.430 54.840 0.312 0.000 0.790 306 L CB -0.610 41.609 42.059 0.268 0.000 0.932 306 L HN 0.368 nan 8.230 nan 0.000 0.447 307 T N -1.018 113.499 114.554 -0.061 0.000 2.857 307 T HA -0.139 4.212 4.350 0.002 0.000 0.266 307 T C 1.749 176.286 174.700 -0.271 0.000 1.048 307 T CA 1.414 63.356 62.100 -0.263 0.000 1.139 307 T CB -0.105 68.423 68.868 -0.567 0.000 0.874 307 T HN 0.251 nan 8.240 nan 0.000 0.455 308 Y N 0.576 120.909 120.300 0.054 0.000 2.243 308 Y HA 0.194 4.745 4.550 0.002 0.000 0.293 308 Y C 2.269 178.300 175.900 0.218 0.000 1.124 308 Y CA 0.465 58.586 58.100 0.035 0.000 1.159 308 Y CB -0.197 38.316 38.460 0.089 0.000 1.008 308 Y HN 0.094 nan 8.280 nan 0.000 0.527 309 L N -0.454 120.982 121.223 0.355 0.000 2.042 309 L HA -0.201 4.140 4.340 0.002 0.000 0.210 309 L C 2.641 179.786 176.870 0.458 0.000 1.076 309 L CA 1.441 56.468 54.840 0.311 0.000 0.749 309 L CB -1.021 41.111 42.059 0.121 0.000 0.893 309 L HN 0.359 nan 8.230 nan 0.000 0.432 310 G N -0.843 108.277 108.800 0.534 0.000 2.402 310 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 310 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 310 G C 1.474 176.481 174.900 0.180 0.000 1.162 310 G CA 0.348 45.670 45.100 0.371 0.000 0.777 310 G HN 0.210 nan 8.290 nan 0.000 0.539 311 F N 0.864 120.850 119.950 0.059 0.000 2.146 311 F HA 0.095 4.623 4.527 0.002 0.000 0.298 311 F C 2.570 178.400 175.800 0.049 0.000 1.096 311 F CA 0.958 58.961 58.000 0.004 0.000 1.275 311 F CB -0.081 38.933 39.000 0.022 0.000 1.008 311 F HN 0.009 nan 8.300 nan 0.000 0.480 312 L N -0.190 121.233 121.223 0.334 0.000 2.046 312 L HA -0.243 4.098 4.340 0.002 0.000 0.208 312 L C 2.339 179.239 176.870 0.050 0.000 1.077 312 L CA 1.485 56.467 54.840 0.236 0.000 0.747 312 L CB -0.593 41.609 42.059 0.239 0.000 0.896 312 L HN -0.000 nan 8.230 nan 0.000 0.432 313 K N 0.216 120.602 120.400 -0.022 0.000 2.362 313 K HA -0.066 4.255 4.320 0.002 0.000 0.200 313 K C 1.201 177.576 176.600 -0.376 0.000 1.046 313 K CA 1.173 57.331 56.287 -0.216 0.000 0.952 313 K CB -0.106 32.204 32.500 -0.318 0.000 0.753 313 K HN 0.337 nan 8.250 nan 0.000 0.466 314 G N -1.791 106.810 108.800 -0.332 0.000 2.184 314 G HA2 -0.245 3.716 3.960 0.002 0.000 0.206 314 G HA3 -0.245 3.716 3.960 0.002 0.000 0.206 314 G C -0.074 174.630 174.900 -0.328 0.000 0.995 314 G CA 0.041 44.944 45.100 -0.329 0.000 0.651 314 G HN 0.292 nan 8.290 nan 0.000 0.511 315 Y N 0.011 120.159 120.300 -0.253 0.000 2.357 315 Y HA 0.546 5.097 4.550 0.002 0.000 0.340 315 Y C 1.772 177.438 175.900 -0.389 0.000 1.260 315 Y CA -0.555 57.377 58.100 -0.279 0.000 1.425 315 Y CB 0.574 38.851 38.460 -0.304 0.000 1.326 315 Y HN -0.062 nan 8.280 nan 0.000 0.580 316 R N 0.855 121.241 120.500 -0.190 0.000 2.521 316 R HA 0.210 4.551 4.340 0.002 0.000 0.289 316 R C -1.395 174.446 176.300 -0.765 0.000 0.936 316 R CA -0.093 55.709 56.100 -0.496 0.000 1.089 316 R CB 0.422 30.382 30.300 -0.567 0.000 1.348 316 R HN 0.491 nan 8.270 nan 0.000 0.536 317 F N -1.201 118.630 119.950 -0.200 0.000 2.577 317 F HA 0.286 4.814 4.527 0.002 0.000 0.318 317 F C 1.695 177.305 175.800 -0.317 0.000 1.065 317 F CA -0.918 56.935 58.000 -0.245 0.000 0.929 317 F CB 1.560 40.332 39.000 -0.381 0.000 1.237 317 F HN -0.437 nan 8.300 nan 0.000 0.468 318 V N 1.400 121.299 119.914 -0.025 0.000 2.332 318 V HA -0.302 3.819 4.120 0.002 0.000 0.248 318 V C 2.524 178.573 176.094 -0.074 0.000 1.055 318 V CA 2.392 64.631 62.300 -0.102 0.000 1.038 318 V CB -0.989 30.754 31.823 -0.134 0.000 0.651 318 V HN 0.885 nan 8.190 nan 0.000 0.450 319 H N 0.194 119.261 119.070 -0.005 0.000 2.489 319 H HA -0.109 4.448 4.556 0.002 0.000 0.293 319 H C 1.893 177.139 175.328 -0.138 0.000 1.066 319 H CA 1.591 57.612 56.048 -0.044 0.000 1.305 319 H CB -0.241 29.495 29.762 -0.044 0.000 1.386 319 H HN 0.532 nan 8.280 nan 0.000 0.551 320 E N 1.343 121.190 120.200 -0.588 0.000 2.072 320 E HA -0.071 4.280 4.350 0.002 0.000 0.191 320 E C 1.269 177.335 176.600 -0.890 0.000 0.985 320 E CA 1.316 57.315 56.400 -0.669 0.000 0.801 320 E CB 0.082 29.368 29.700 -0.689 0.000 0.750 320 E HN 0.659 nan 8.360 nan 0.000 0.452 324 D N 1.842 122.186 120.400 -0.094 0.000 2.427 324 D HA 0.331 4.972 4.640 0.002 0.000 0.226 324 D C -1.782 174.619 176.300 0.169 0.000 1.076 324 D CA -1.726 52.308 54.000 0.056 0.000 0.849 324 D CB 2.124 42.971 40.800 0.078 0.000 1.052 324 D HN -0.084 nan 8.370 nan 0.000 0.515 325 P HA -0.054 nan 4.420 nan 0.000 0.221 325 P C 1.637 179.043 177.300 0.176 0.000 1.145 325 P CA 0.655 63.837 63.100 0.136 0.000 0.795 325 P CB 0.416 32.171 31.700 0.093 0.000 0.775 326 L N -2.942 118.413 121.223 0.220 0.000 2.109 326 L HA -0.104 4.237 4.340 0.002 0.000 0.207 326 L C 2.164 179.160 176.870 0.210 0.000 1.086 326 L CA 1.156 56.101 54.840 0.176 0.000 0.760 326 L CB -0.706 41.431 42.059 0.129 0.000 0.910 326 L HN -0.079 nan 8.230 nan 0.000 0.437 327 F N -0.638 119.398 119.950 0.142 0.000 2.146 327 F HA -0.164 4.364 4.527 0.002 0.000 0.298 327 F C 2.374 178.293 175.800 0.198 0.000 1.096 327 F CA 1.093 59.212 58.000 0.198 0.000 1.275 327 F CB -0.775 38.327 39.000 0.169 0.000 1.008 327 F HN -0.238 nan 8.300 nan 0.000 0.480 328 V N -0.062 120.042 119.914 0.317 0.000 2.295 328 V HA -0.317 3.804 4.120 0.002 0.000 0.246 328 V C 2.587 178.777 176.094 0.159 0.000 1.049 328 V CA 1.816 64.234 62.300 0.198 0.000 1.024 328 V CB -1.459 30.442 31.823 0.130 0.000 0.648 328 V HN 0.351 nan 8.190 nan 0.000 0.447 329 A N -1.039 121.877 122.820 0.160 0.000 1.902 329 A HA -0.156 4.165 4.320 0.002 0.000 0.217 329 A C 1.496 179.180 177.584 0.166 0.000 1.181 329 A CA 1.139 53.256 52.037 0.133 0.000 0.623 329 A CB -0.563 18.508 19.000 0.118 0.000 0.818 329 A HN 0.571 nan 8.150 nan 0.000 0.443 333 A N 1.206 124.042 122.820 0.027 0.000 1.898 333 A HA -0.099 4.222 4.320 0.002 0.000 0.216 333 A C 0.980 178.574 177.584 0.017 0.000 1.181 333 A CA 1.061 53.118 52.037 0.034 0.000 0.620 333 A CB -0.514 18.535 19.000 0.082 0.000 0.819 333 A HN 0.305 nan 8.150 nan 0.000 0.442 337 L N 0.887 122.072 121.223 -0.063 0.000 2.408 337 L HA 0.207 4.548 4.340 0.002 0.000 0.215 337 L C 1.320 178.145 176.870 -0.074 0.000 1.081 337 L CA 0.840 55.653 54.840 -0.046 0.000 0.840 337 L CB 0.195 42.250 42.059 -0.007 0.000 1.002 337 L HN -0.135 nan 8.230 nan 0.000 0.468 338 D N -0.558 119.746 120.400 -0.161 0.000 2.490 338 D HA 0.004 4.645 4.640 0.002 0.000 0.244 338 D C 2.255 178.408 176.300 -0.245 0.000 0.979 338 D CA 0.864 54.745 54.000 -0.199 0.000 0.924 338 D CB 0.311 40.946 40.800 -0.274 0.000 1.075 338 D HN 0.012 nan 8.370 nan 0.000 0.488 339 V N 1.016 120.715 119.914 -0.359 0.000 2.426 339 V HA -0.108 4.013 4.120 0.002 0.000 0.242 339 V C 2.433 178.446 176.094 -0.135 0.000 1.036 339 V CA 1.500 63.646 62.300 -0.257 0.000 1.044 339 V CB -0.689 30.950 31.823 -0.307 0.000 0.688 339 V HN 0.139 nan 8.190 nan 0.000 0.462 340 T N 1.088 115.572 114.554 -0.117 0.000 2.653 340 T HA -0.150 4.201 4.350 0.002 0.000 0.268 340 T C -0.110 174.558 174.700 -0.054 0.000 1.035 340 T CA 2.313 64.372 62.100 -0.068 0.000 1.154 340 T CB -1.285 67.553 68.868 -0.051 0.000 0.862 340 T HN 0.425 nan 8.240 nan 0.000 0.441 341 P HA 0.020 nan 4.420 nan 0.000 0.225 341 P C 0.869 178.149 177.300 -0.034 0.000 1.148 341 P CA 0.782 63.861 63.100 -0.036 0.000 0.779 341 P CB -0.083 31.599 31.700 -0.030 0.000 0.780 342 N N -1.109 117.566 118.700 -0.042 0.000 2.353 342 N HA 0.054 4.795 4.740 0.002 0.000 0.185 342 N C 0.453 175.944 175.510 -0.032 0.000 1.098 342 N CA 0.252 53.283 53.050 -0.032 0.000 0.872 342 N CB -0.157 38.311 38.487 -0.033 0.000 0.970 342 N HN 0.228 nan 8.380 nan 0.000 0.467 343 L N 1.105 122.304 121.223 -0.041 0.000 2.380 343 L HA 0.351 4.692 4.340 0.002 0.000 0.273 343 L C 0.791 177.629 176.870 -0.052 0.000 1.138 343 L CA -0.698 54.114 54.840 -0.047 0.000 0.832 343 L CB 0.599 42.624 42.059 -0.056 0.000 1.124 343 L HN -0.008 nan 8.230 nan 0.000 0.454 344 A N 4.934 127.717 122.820 -0.061 0.000 2.366 344 A HA 0.479 4.800 4.320 0.002 0.000 0.249 344 A C -2.190 175.333 177.584 -0.103 0.000 1.084 344 A CA -1.070 50.923 52.037 -0.073 0.000 0.794 344 A CB -0.470 18.484 19.000 -0.077 0.000 1.034 344 A HN 0.511 nan 8.150 nan 0.000 0.491 345 P HA 0.253 nan 4.420 nan 0.000 0.266 345 P C -0.698 176.494 177.300 -0.180 0.000 1.195 345 P CA 0.110 63.148 63.100 -0.104 0.000 0.768 345 P CB 0.580 32.234 31.700 -0.077 0.000 0.838 346 V N 1.083 120.905 119.914 -0.153 0.000 2.320 346 V HA 0.387 4.508 4.120 0.002 0.000 0.268 346 V C -2.594 173.509 176.094 0.015 0.000 1.021 346 V CA -2.788 59.387 62.300 -0.208 0.000 0.813 346 V CB 0.649 32.385 31.823 -0.145 0.000 1.054 346 V HN 0.348 nan 8.190 nan 0.000 0.444 347 P HA 0.267 nan 4.420 nan 0.000 0.261 347 P C 1.240 178.651 177.300 0.184 0.000 1.173 347 P CA 2.025 65.192 63.100 0.112 0.000 0.760 347 P CB 0.698 32.462 31.700 0.108 0.000 0.783 348 G N 2.410 111.271 108.800 0.102 0.000 2.179 348 G HA2 -0.189 3.772 3.960 0.002 0.000 0.260 348 G HA3 -0.189 3.772 3.960 0.002 0.000 0.260 348 G C 0.022 174.965 174.900 0.071 0.000 0.977 348 G CA -0.461 44.685 45.100 0.077 0.000 0.641 348 G HN 0.473 nan 8.290 nan 0.000 0.533 349 I N 0.875 121.495 120.570 0.084 0.000 2.465 349 I HA 0.388 4.559 4.170 0.002 0.000 0.291 349 I C -0.692 175.450 176.117 0.042 0.000 1.014 349 I CA -1.140 60.196 61.300 0.060 0.000 1.093 349 I CB 1.755 39.781 38.000 0.044 0.000 1.267 349 I HN 0.166 nan 8.210 nan 0.000 0.431 350 D N 5.421 125.851 120.400 0.050 0.000 2.359 350 D HA 0.339 4.980 4.640 0.002 0.000 0.230 350 D C 1.096 177.433 176.300 0.062 0.000 1.118 350 D CA -0.357 53.669 54.000 0.043 0.000 0.844 350 D CB 1.059 41.883 40.800 0.039 0.000 1.059 350 D HN 0.416 nan 8.370 nan 0.000 0.493 351 L N 2.569 123.818 121.223 0.043 0.000 2.079 351 L HA -0.157 4.184 4.340 0.002 0.000 0.210 351 L C 2.179 179.100 176.870 0.085 0.000 1.081 351 L CA 1.064 55.947 54.840 0.072 0.000 0.752 351 L CB -0.480 41.595 42.059 0.028 0.000 0.896 351 L HN 0.535 nan 8.230 nan 0.000 0.433 352 T N -0.879 113.700 114.554 0.041 0.000 2.708 352 T HA -0.185 4.166 4.350 0.002 0.000 0.266 352 T C 1.453 176.161 174.700 0.013 0.000 1.037 352 T CA 1.592 63.704 62.100 0.019 0.000 1.146 352 T CB -0.221 68.651 68.868 0.007 0.000 0.865 352 T HN 0.333 nan 8.240 nan 0.000 0.435 353 D N -0.087 120.330 120.400 0.028 0.000 2.144 353 D HA -0.057 4.584 4.640 0.002 0.000 0.200 353 D C 1.722 178.025 176.300 0.006 0.000 0.978 353 D CA 0.822 54.828 54.000 0.010 0.000 0.833 353 D CB -0.440 40.375 40.800 0.026 0.000 0.961 353 D HN 0.423 nan 8.370 nan 0.000 0.470 354 Y N 2.052 122.312 120.300 -0.068 0.000 2.128 354 Y HA -0.212 4.339 4.550 0.002 0.000 0.284 354 Y C 2.038 177.853 175.900 -0.141 0.000 1.154 354 Y CA 1.677 59.718 58.100 -0.097 0.000 1.149 354 Y CB 0.007 38.429 38.460 -0.063 0.000 0.976 354 Y HN -0.160 nan 8.280 nan 0.000 0.505 355 K N -0.488 119.846 120.400 -0.110 0.000 2.097 355 K HA -0.261 4.060 4.320 0.002 0.000 0.206 355 K C 2.148 178.583 176.600 -0.275 0.000 1.049 355 K CA 1.551 57.705 56.287 -0.222 0.000 0.933 355 K CB -0.222 32.228 32.500 -0.083 0.000 0.717 355 K HN 0.275 nan 8.250 nan 0.000 0.442 356 Q N 0.796 120.482 119.800 -0.191 0.000 2.124 356 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 356 Q C 1.902 177.748 176.000 -0.257 0.000 0.977 356 Q CA 2.340 58.035 55.803 -0.181 0.000 0.850 356 Q CB -0.480 28.192 28.738 -0.109 0.000 0.901 356 Q HN 0.438 nan 8.270 nan 0.000 0.429 357 T N -1.873 112.489 114.554 -0.320 0.000 2.915 357 T HA -0.089 4.262 4.350 0.002 0.000 0.269 357 T C 1.783 176.172 174.700 -0.519 0.000 1.071 357 T CA 1.170 63.040 62.100 -0.383 0.000 1.132 357 T CB -0.331 68.291 68.868 -0.411 0.000 0.878 357 T HN 0.292 nan 8.240 nan 0.000 0.479 358 L N 0.536 121.360 121.223 -0.665 0.000 2.056 358 L HA -0.008 4.333 4.340 0.002 0.000 0.207 358 L C 2.954 179.349 176.870 -0.791 0.000 1.078 358 L CA 0.749 55.076 54.840 -0.855 0.000 0.749 358 L CB -0.687 40.808 42.059 -0.940 0.000 0.901 358 L HN 0.169 nan 8.230 nan 0.000 0.433 359 V N -0.014 119.602 119.914 -0.498 0.000 2.343 359 V HA -0.292 3.829 4.120 0.002 0.000 0.247 359 V C 2.164 178.148 176.094 -0.185 0.000 1.051 359 V CA 1.914 64.039 62.300 -0.292 0.000 1.036 359 V CB -0.530 31.192 31.823 -0.168 0.000 0.654 359 V HN 0.437 nan 8.190 nan 0.000 0.451 360 D N -0.049 120.232 120.400 -0.198 0.000 2.097 360 D HA -0.156 4.485 4.640 0.002 0.000 0.195 360 D C 2.409 178.654 176.300 -0.091 0.000 0.989 360 D CA 1.338 55.263 54.000 -0.126 0.000 0.827 360 D CB -0.275 40.442 40.800 -0.139 0.000 0.966 360 D HN 0.390 nan 8.370 nan 0.000 0.456 361 R N -0.278 120.129 120.500 -0.155 0.000 2.092 361 R HA 0.008 4.349 4.340 0.002 0.000 0.231 361 R C 2.505 178.910 176.300 0.175 0.000 1.119 361 R CA 0.692 56.765 56.100 -0.045 0.000 0.970 361 R CB -0.322 29.893 30.300 -0.141 0.000 0.864 361 R HN 0.275 nan 8.270 nan 0.000 0.440 362 F N 0.035 119.940 119.950 -0.074 0.000 2.407 362 F HA -0.076 4.452 4.527 0.002 0.000 0.299 362 F C 1.898 177.710 175.800 0.020 0.000 1.097 362 F CA 0.104 58.101 58.000 -0.005 0.000 1.422 362 F CB 0.202 39.199 39.000 -0.005 0.000 1.067 362 F HN 0.018 nan 8.300 nan 0.000 0.539 363 S N -0.519 115.284 115.700 0.173 0.000 2.562 363 S HA -0.088 4.383 4.470 0.002 0.000 0.221 363 S C 0.604 175.236 174.600 0.053 0.000 0.975 363 S CA -0.138 58.121 58.200 0.098 0.000 0.918 363 S CB -0.583 62.641 63.200 0.040 0.000 0.772 363 S HN 0.205 nan 8.310 nan 0.000 0.531 364 N N 2.936 121.664 118.700 0.048 0.000 2.417 364 N HA -0.043 4.698 4.740 0.002 0.000 0.272 364 N C 0.958 176.403 175.510 -0.108 0.000 1.304 364 N CA 0.331 53.370 53.050 -0.018 0.000 0.906 364 N CB 0.401 38.894 38.487 0.010 0.000 1.135 364 N HN 0.270 nan 8.380 nan 0.000 0.483 365 Q N 3.176 122.841 119.800 -0.225 0.000 2.212 365 Q HA 0.016 4.356 4.340 0.002 0.000 0.199 365 Q C 1.518 177.178 176.000 -0.566 0.000 0.950 365 Q CA 1.111 56.565 55.803 -0.582 0.000 0.863 365 Q CB -0.184 28.297 28.738 -0.428 0.000 0.944 365 Q HN 0.765 nan 8.270 nan 0.000 0.465 366 A N 1.163 123.808 122.820 -0.292 0.000 1.969 366 A HA -0.135 4.186 4.320 0.002 0.000 0.218 366 A C 2.064 179.546 177.584 -0.170 0.000 1.169 366 A CA 0.892 52.795 52.037 -0.223 0.000 0.635 366 A CB -0.447 18.463 19.000 -0.150 0.000 0.810 366 A HN 0.270 nan 8.150 nan 0.000 0.445 367 I N -0.710 119.791 120.570 -0.115 0.000 2.394 367 I HA 0.042 4.213 4.170 0.002 0.000 0.251 367 I C 1.463 177.659 176.117 0.131 0.000 1.136 367 I CA 0.833 62.129 61.300 -0.007 0.000 1.425 367 I CB -0.470 37.533 38.000 0.004 0.000 1.079 367 I HN 0.700 nan 8.210 nan 0.000 0.425 368 A N 1.262 124.124 122.820 0.070 0.000 2.519 368 A HA -0.264 4.057 4.320 0.002 0.000 0.297 368 A C 0.362 178.269 177.584 0.539 0.000 1.472 368 A CA 0.850 53.001 52.037 0.191 0.000 0.739 368 A CB -2.473 16.427 19.000 -0.166 0.000 1.096 368 A HN 0.579 nan 8.150 nan 0.000 0.414 369 D N 0.258 120.902 120.400 0.407 0.000 2.348 369 D HA 0.470 5.111 4.640 0.002 0.000 0.253 369 D C 0.550 176.987 176.300 0.228 0.000 1.161 369 D CA 0.152 54.304 54.000 0.254 0.000 0.876 369 D CB 0.569 41.424 40.800 0.091 0.000 1.160 369 D HN 0.541 nan 8.370 nan 0.000 0.459 370 Q N 2.958 122.819 119.800 0.102 0.000 2.296 370 Q HA 0.236 4.577 4.340 0.002 0.000 0.262 370 Q C 1.079 176.985 176.000 -0.157 0.000 0.981 370 Q CA -0.186 55.549 55.803 -0.112 0.000 0.905 370 Q CB 1.326 30.025 28.738 -0.064 0.000 1.186 370 Q HN 0.521 nan 8.270 nan 0.000 0.399 371 L N 1.445 122.556 121.223 -0.187 0.000 2.191 371 L HA -0.219 4.122 4.340 0.002 0.000 0.212 371 L C 2.064 178.901 176.870 -0.055 0.000 1.103 371 L CA 1.255 56.037 54.840 -0.098 0.000 0.769 371 L CB -0.197 41.902 42.059 0.066 0.000 0.908 371 L HN 0.831 nan 8.230 nan 0.000 0.438 372 E N 0.488 120.715 120.200 0.046 0.000 2.153 372 E HA -0.262 4.089 4.350 0.002 0.000 0.194 372 E C 2.352 178.908 176.600 -0.075 0.000 0.988 372 E CA 0.977 57.361 56.400 -0.026 0.000 0.811 372 E CB 0.113 29.860 29.700 0.079 0.000 0.746 372 E HN 0.308 nan 8.360 nan 0.000 0.466 373 R N -0.035 120.424 120.500 -0.068 0.000 2.057 373 R HA -0.096 4.245 4.340 0.002 0.000 0.229 373 R C 2.238 178.460 176.300 -0.131 0.000 1.136 373 R CA 1.450 57.512 56.100 -0.064 0.000 0.952 373 R CB -0.184 30.088 30.300 -0.047 0.000 0.848 373 R HN 0.106 nan 8.270 nan 0.000 0.430 374 V N 0.458 120.229 119.914 -0.238 0.000 2.490 374 V HA -0.303 3.818 4.120 0.002 0.000 0.250 374 V C 2.386 178.278 176.094 -0.336 0.000 1.061 374 V CA 1.587 63.674 62.300 -0.355 0.000 1.064 374 V CB -0.465 31.001 31.823 -0.596 0.000 0.670 374 V HN 0.542 nan 8.190 nan 0.000 0.461 375 C N 0.312 119.397 119.300 -0.358 0.000 2.464 375 C HA 0.035 4.496 4.460 0.002 0.000 0.278 375 C C 1.961 176.946 174.990 -0.008 0.000 1.375 375 C CA 0.086 58.863 59.018 -0.401 0.000 1.761 375 C CB -0.991 26.478 27.740 -0.452 0.000 1.944 375 C HN 0.704 nan 8.230 nan 0.000 0.509 376 S N 1.315 117.008 115.700 -0.011 0.000 2.558 376 S HA 0.112 4.583 4.470 0.002 0.000 0.288 376 S C 0.170 174.827 174.600 0.095 0.000 1.318 376 S CA 0.406 58.656 58.200 0.083 0.000 1.056 376 S CB 0.191 63.421 63.200 0.050 0.000 0.853 376 S HN 0.570 nan 8.310 nan 0.000 0.505 377 D N 1.616 122.106 120.400 0.149 0.000 2.746 377 D HA -0.127 4.514 4.640 0.002 0.000 0.236 377 D C 1.008 177.331 176.300 0.039 0.000 1.129 377 D CA 1.200 55.262 54.000 0.103 0.000 0.691 377 D CB -1.360 39.462 40.800 0.037 0.000 1.077 377 D HN 0.830 nan 8.370 nan 0.000 0.432 378 G N -0.144 108.739 108.800 0.138 0.000 2.432 378 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 378 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 378 G C 1.678 176.444 174.900 -0.224 0.000 1.135 378 G CA 1.491 46.523 45.100 -0.114 0.000 0.767 378 G HN 0.673 nan 8.290 nan 0.000 0.550 379 S N 0.479 116.192 115.700 0.021 0.000 2.400 379 S HA -0.087 4.384 4.470 0.002 0.000 0.232 379 S C 2.303 176.834 174.600 -0.115 0.000 1.025 379 S CA 1.858 60.056 58.200 -0.002 0.000 0.993 379 S CB -0.281 63.058 63.200 0.231 0.000 0.808 379 S HN 0.237 nan 8.310 nan 0.000 0.478 380 S N 1.329 116.962 115.700 -0.112 0.000 2.470 380 S HA 0.222 4.693 4.470 0.002 0.000 0.222 380 S C 1.714 176.128 174.600 -0.309 0.000 1.024 380 S CA 0.159 58.265 58.200 -0.156 0.000 0.931 380 S CB -0.031 63.113 63.200 -0.093 0.000 0.791 380 S HN 0.553 nan 8.310 nan 0.000 0.513 381 K N 0.637 120.774 120.400 -0.439 0.000 2.116 381 K HA 0.140 4.461 4.320 0.002 0.000 0.203 381 K C 1.445 177.577 176.600 -0.781 0.000 1.052 381 K CA 0.721 56.476 56.287 -0.886 0.000 0.952 381 K CB -0.249 31.706 32.500 -0.907 0.000 0.729 381 K HN 0.203 nan 8.250 nan 0.000 0.446 382 F N 2.069 121.704 119.950 -0.525 0.000 2.087 382 F HA -0.199 4.329 4.527 0.001 0.000 0.299 382 F C -0.695 174.934 175.800 -0.285 0.000 1.100 382 F CA 1.659 59.424 58.000 -0.391 0.000 1.226 382 F CB -0.967 37.697 39.000 -0.561 0.000 0.983 382 F HN 0.091 nan 8.300 nan 0.000 0.479 383 P HA -0.130 nan 4.420 nan 0.000 0.226 383 P C 0.954 178.209 177.300 -0.076 0.000 1.153 383 P CA 1.456 64.493 63.100 -0.105 0.000 0.777 383 P CB 0.110 31.727 31.700 -0.138 0.000 0.794 384 K N -0.844 119.466 120.400 -0.150 0.000 2.168 384 K HA 0.180 4.501 4.320 0.002 0.000 0.201 384 K C 1.896 178.626 176.600 0.217 0.000 1.049 384 K CA 1.149 57.415 56.287 -0.034 0.000 0.974 384 K CB -0.511 31.911 32.500 -0.129 0.000 0.792 384 K HN 0.198 nan 8.250 nan 0.000 0.463 385 F N -0.860 119.062 119.950 -0.047 0.000 2.582 385 F HA 0.067 4.595 4.527 0.001 0.000 0.290 385 F C 1.372 177.193 175.800 0.036 0.000 1.115 385 F CA 0.341 58.325 58.000 -0.028 0.000 1.445 385 F CB 0.628 39.574 39.000 -0.091 0.000 1.126 385 F HN -0.050 nan 8.300 nan 0.000 0.574 386 T N -1.281 113.422 114.554 0.248 0.000 3.115 386 T HA 0.048 4.399 4.350 0.002 0.000 0.256 386 T C 1.798 176.663 174.700 0.276 0.000 0.970 386 T CA 0.141 62.418 62.100 0.295 0.000 1.010 386 T CB -0.135 68.922 68.868 0.315 0.000 1.151 386 T HN -0.145 nan 8.240 nan 0.000 0.479 387 V N 2.805 122.857 119.914 0.229 0.000 2.392 387 V HA -0.091 4.030 4.120 0.002 0.000 0.249 387 V C -0.768 175.381 176.094 0.092 0.000 1.059 387 V CA 1.840 64.232 62.300 0.154 0.000 1.051 387 V CB -1.452 30.431 31.823 0.099 0.000 0.658 387 V HN 0.326 nan 8.190 nan 0.000 0.455 388 P HA -0.111 nan 4.420 nan 0.000 0.216 388 P C 1.856 179.189 177.300 0.056 0.000 1.150 388 P CA 1.635 64.763 63.100 0.047 0.000 0.837 388 P CB -0.142 31.579 31.700 0.036 0.000 0.786 389 T N -0.591 114.019 114.554 0.093 0.000 2.708 389 T HA -0.106 4.245 4.350 0.002 0.000 0.266 389 T C 1.754 176.514 174.700 0.101 0.000 1.037 389 T CA 1.102 63.253 62.100 0.084 0.000 1.146 389 T CB -0.926 68.012 68.868 0.117 0.000 0.865 389 T HN 0.045 nan 8.240 nan 0.000 0.435 390 I N 1.652 122.307 120.570 0.142 0.000 2.163 390 I HA -0.231 3.939 4.170 0.002 0.000 0.243 390 I C 2.395 178.534 176.117 0.037 0.000 1.085 390 I CA 1.040 62.410 61.300 0.117 0.000 1.347 390 I CB -0.408 37.620 38.000 0.046 0.000 1.044 390 I HN 0.181 nan 8.210 nan 0.000 0.408 391 N N 0.645 119.351 118.700 0.010 0.000 2.149 391 N HA -0.224 4.517 4.740 0.002 0.000 0.188 391 N C 1.912 177.431 175.510 0.015 0.000 1.019 391 N CA 1.154 54.200 53.050 -0.006 0.000 0.857 391 N CB -0.440 38.043 38.487 -0.007 0.000 0.997 391 N HN 0.247 nan 8.380 nan 0.000 0.426 392 R N 1.243 121.758 120.500 0.025 0.000 2.092 392 R HA 0.103 4.444 4.340 0.002 0.000 0.231 392 R C 2.042 178.363 176.300 0.034 0.000 1.119 392 R CA 0.911 57.024 56.100 0.023 0.000 0.970 392 R CB -0.669 29.640 30.300 0.015 0.000 0.864 392 R HN 0.216 nan 8.270 nan 0.000 0.440 393 L N -0.240 121.016 121.223 0.054 0.000 2.083 393 L HA -0.118 4.223 4.340 0.002 0.000 0.209 393 L C 2.376 179.293 176.870 0.079 0.000 1.083 393 L CA 1.299 56.184 54.840 0.074 0.000 0.752 393 L CB -0.447 41.682 42.059 0.118 0.000 0.899 393 L HN 0.180 nan 8.230 nan 0.000 0.433 394 I N 0.101 120.717 120.570 0.077 0.000 2.179 394 I HA -0.270 3.901 4.170 0.002 0.000 0.242 394 I C 2.823 178.969 176.117 0.048 0.000 1.088 394 I CA 1.229 62.573 61.300 0.072 0.000 1.357 394 I CB -0.427 37.599 38.000 0.045 0.000 1.051 394 I HN 0.187 nan 8.210 nan 0.000 0.409 395 A N 0.132 122.971 122.820 0.033 0.000 1.972 395 A HA -0.226 4.095 4.320 0.002 0.000 0.219 395 A C 1.805 179.404 177.584 0.026 0.000 1.169 395 A CA 1.999 54.050 52.037 0.025 0.000 0.635 395 A CB -0.474 18.537 19.000 0.017 0.000 0.810 395 A HN 0.361 nan 8.150 nan 0.000 0.446 396 D N -1.371 119.047 120.400 0.030 0.000 2.348 396 D HA 0.226 4.867 4.640 0.002 0.000 0.211 396 D C 1.368 177.688 176.300 0.032 0.000 0.998 396 D CA 1.084 55.100 54.000 0.027 0.000 0.873 396 D CB -0.068 40.747 40.800 0.024 0.000 0.925 396 D HN 0.585 nan 8.370 nan 0.000 0.524 397 G N 1.444 110.269 108.800 0.042 0.000 2.176 397 G HA2 -0.345 3.616 3.960 0.002 0.000 0.252 397 G HA3 -0.345 3.616 3.960 0.002 0.000 0.252 397 G C 0.311 175.241 174.900 0.050 0.000 1.024 397 G CA 0.005 45.132 45.100 0.046 0.000 0.755 397 G HN 0.278 nan 8.290 nan 0.000 0.507 398 R N -0.291 120.242 120.500 0.056 0.000 2.549 398 R HA 0.510 4.851 4.340 0.002 0.000 0.267 398 R C 0.499 176.846 176.300 0.078 0.000 1.045 398 R CA -0.701 55.433 56.100 0.057 0.000 1.115 398 R CB 0.476 30.805 30.300 0.047 0.000 1.121 398 R HN 0.263 nan 8.270 nan 0.000 0.543 399 E N 0.517 120.762 120.200 0.074 0.000 2.480 399 E HA -0.071 4.280 4.350 0.002 0.000 0.258 399 E C 0.201 176.877 176.600 0.127 0.000 0.984 399 E CA 0.537 56.990 56.400 0.089 0.000 0.930 399 E CB 0.658 30.405 29.700 0.078 0.000 0.936 399 E HN 0.652 nan 8.360 nan 0.000 0.466 400 T N 0.444 115.088 114.554 0.149 0.000 3.069 400 T HA 0.121 4.472 4.350 0.002 0.000 0.252 400 T C 1.299 176.113 174.700 0.190 0.000 1.053 400 T CA 0.215 62.450 62.100 0.224 0.000 0.964 400 T CB 0.032 69.108 68.868 0.346 0.000 1.005 400 T HN 0.462 nan 8.240 nan 0.000 0.532 401 E N 1.997 122.272 120.200 0.125 0.000 2.070 401 E HA -0.145 4.206 4.350 0.002 0.000 0.197 401 E C 2.377 179.081 176.600 0.173 0.000 1.004 401 E CA 1.418 57.877 56.400 0.098 0.000 0.805 401 E CB -0.093 29.654 29.700 0.077 0.000 0.744 401 E HN 0.517 nan 8.360 nan 0.000 0.451 402 R N -0.549 120.101 120.500 0.249 0.000 2.096 402 R HA -0.049 4.292 4.340 0.002 0.000 0.235 402 R C 2.312 178.859 176.300 0.412 0.000 1.127 402 R CA 1.134 57.467 56.100 0.388 0.000 0.968 402 R CB -0.253 30.280 30.300 0.388 0.000 0.861 402 R HN 0.176 nan 8.270 nan 0.000 0.440 403 A N 1.019 124.087 122.820 0.413 0.000 1.968 403 A HA 0.029 4.350 4.320 0.002 0.000 0.217 403 A C 2.310 180.180 177.584 0.477 0.000 1.169 403 A CA 1.258 53.583 52.037 0.479 0.000 0.638 403 A CB -0.422 18.901 19.000 0.539 0.000 0.812 403 A HN 0.359 nan 8.150 nan 0.000 0.446 404 A N -0.350 122.688 122.820 0.363 0.000 1.972 404 A HA -0.033 4.288 4.320 0.002 0.000 0.219 404 A C 2.060 179.775 177.584 0.218 0.000 1.169 404 A CA 1.629 53.761 52.037 0.160 0.000 0.635 404 A CB -0.535 18.256 19.000 -0.348 0.000 0.810 404 A HN 0.652 nan 8.150 nan 0.000 0.446 405 L N 0.024 121.368 121.223 0.201 0.000 2.131 405 L HA -0.102 4.239 4.340 0.002 0.000 0.210 405 L C 2.299 179.328 176.870 0.266 0.000 1.092 405 L CA 1.734 56.666 54.840 0.152 0.000 0.759 405 L CB -0.443 41.660 42.059 0.074 0.000 0.903 405 L HN 0.159 nan 8.230 nan 0.000 0.435 406 V N -1.262 118.881 119.914 0.382 0.000 2.343 406 V HA -0.279 3.842 4.120 0.002 0.000 0.247 406 V C 2.460 178.929 176.094 0.625 0.000 1.051 406 V CA 1.740 64.330 62.300 0.484 0.000 1.036 406 V CB -0.700 31.394 31.823 0.452 0.000 0.654 406 V HN 0.351 nan 8.190 nan 0.000 0.451 407 V N 0.323 120.587 119.914 0.583 0.000 2.358 407 V HA -0.186 3.935 4.120 0.002 0.000 0.246 407 V C 2.711 179.163 176.094 0.597 0.000 1.047 407 V CA 1.814 64.408 62.300 0.490 0.000 1.035 407 V CB -1.142 30.928 31.823 0.413 0.000 0.658 407 V HN 0.540 nan 8.190 nan 0.000 0.452 408 A N 0.187 123.290 122.820 0.472 0.000 1.902 408 A HA -0.096 4.225 4.320 0.002 0.000 0.217 408 A C 2.434 180.191 177.584 0.287 0.000 1.181 408 A CA 2.036 54.184 52.037 0.186 0.000 0.623 408 A CB -0.756 18.147 19.000 -0.161 0.000 0.818 408 A HN 0.554 nan 8.150 nan 0.000 0.443 409 A N -1.509 121.492 122.820 0.303 0.000 1.902 409 A HA -0.172 4.149 4.320 0.002 0.000 0.217 409 A C 1.978 179.815 177.584 0.422 0.000 1.181 409 A CA 1.645 53.876 52.037 0.323 0.000 0.623 409 A CB -0.920 18.295 19.000 0.358 0.000 0.818 409 A HN 0.845 nan 8.150 nan 0.000 0.443 410 W N 0.776 122.182 121.300 0.176 0.000 2.358 410 W HA -0.131 4.530 4.660 0.002 0.000 0.303 410 W C 2.460 179.080 176.519 0.169 0.000 1.208 410 W CA 1.864 59.140 57.345 -0.114 0.000 1.274 410 W CB -0.434 28.891 29.460 -0.225 0.000 1.138 410 W HN 0.368 nan 8.180 nan 0.000 0.515 411 A N 0.023 123.003 122.820 0.266 0.000 1.883 411 A HA -0.201 4.120 4.320 0.002 0.000 0.217 411 A C 1.986 179.693 177.584 0.206 0.000 1.186 411 A CA 1.958 54.069 52.037 0.123 0.000 0.624 411 A CB -1.201 17.989 19.000 0.316 0.000 0.822 411 A HN 0.379 nan 8.150 nan 0.000 0.444 412 L N -1.589 119.843 121.223 0.349 0.000 2.109 412 L HA -0.072 4.269 4.340 0.002 0.000 0.207 412 L C 2.316 179.310 176.870 0.207 0.000 1.086 412 L CA 2.212 57.199 54.840 0.244 0.000 0.760 412 L CB -0.920 41.144 42.059 0.008 0.000 0.910 412 L HN 0.565 nan 8.230 nan 0.000 0.437 413 Y N -0.298 120.089 120.300 0.145 0.000 2.207 413 Y HA -0.231 4.320 4.550 0.002 0.000 0.287 413 Y C 2.036 178.035 175.900 0.166 0.000 1.156 413 Y CA 1.768 60.018 58.100 0.250 0.000 1.182 413 Y CB -0.391 38.257 38.460 0.313 0.000 0.979 413 Y HN 0.189 nan 8.280 nan 0.000 0.521 414 L N 0.537 121.698 121.223 -0.103 0.000 2.353 414 L HA -0.195 4.146 4.340 0.002 0.000 0.220 414 L C 2.080 178.795 176.870 -0.258 0.000 1.133 414 L CA 1.262 55.915 54.840 -0.311 0.000 0.798 414 L CB -0.433 41.371 42.059 -0.424 0.000 0.922 414 L HN 0.218 nan 8.230 nan 0.000 0.445 415 K N 0.059 120.358 120.400 -0.168 0.000 2.439 415 K HA 0.040 4.361 4.320 0.002 0.000 0.197 415 K C 1.308 177.735 176.600 -0.288 0.000 1.041 415 K CA 0.627 56.814 56.287 -0.166 0.000 0.970 415 K CB 0.005 32.460 32.500 -0.075 0.000 0.773 415 K HN 0.399 nan 8.250 nan 0.000 0.479 416 G N 0.940 109.452 108.800 -0.480 0.000 2.137 416 G HA2 -0.215 3.746 3.960 0.002 0.000 0.237 416 G HA3 -0.215 3.746 3.960 0.002 0.000 0.237 416 G C -0.226 174.028 174.900 -1.078 0.000 1.002 416 G CA 0.044 44.533 45.100 -1.017 0.000 0.702 416 G HN 0.119 nan 8.290 nan 0.000 0.515 417 V N 0.872 120.467 119.914 -0.533 0.000 2.777 417 V HA 0.565 4.686 4.120 0.002 0.000 0.306 417 V C -0.120 176.062 176.094 0.147 0.000 1.112 417 V CA -0.498 61.699 62.300 -0.171 0.000 0.917 417 V CB 2.072 33.828 31.823 -0.112 0.000 1.018 417 V HN 0.505 nan 8.190 nan 0.000 0.426 418 D N 2.038 122.604 120.400 0.277 0.000 2.506 418 D HA 0.260 4.901 4.640 0.002 0.000 0.272 418 D C 0.768 177.114 176.300 0.076 0.000 1.214 418 D CA -0.547 53.590 54.000 0.228 0.000 1.067 418 D CB 0.903 41.810 40.800 0.179 0.000 1.117 418 D HN 0.528 nan 8.370 nan 0.000 0.578 419 E N -1.253 118.964 120.200 0.028 0.000 2.338 419 E HA -0.087 4.264 4.350 0.002 0.000 0.197 419 E C 0.638 177.221 176.600 -0.028 0.000 1.007 419 E CA 0.501 56.893 56.400 -0.014 0.000 0.849 419 E CB -0.084 29.592 29.700 -0.041 0.000 0.774 419 E HN 0.319 nan 8.360 nan 0.000 0.506 420 N N -0.361 118.321 118.700 -0.030 0.000 2.336 420 N HA 0.023 4.764 4.740 0.002 0.000 0.189 420 N C 0.839 176.339 175.510 -0.016 0.000 1.113 420 N CA 0.810 53.840 53.050 -0.033 0.000 0.858 420 N CB 1.252 39.709 38.487 -0.050 0.000 0.970 420 N HN 0.253 nan 8.380 nan 0.000 0.471 421 G N -0.219 108.580 108.800 -0.002 0.000 2.141 421 G HA2 -0.256 3.705 3.960 0.002 0.000 0.242 421 G HA3 -0.256 3.705 3.960 0.002 0.000 0.242 421 G C -0.133 174.773 174.900 0.010 0.000 0.982 421 G CA 0.088 45.186 45.100 -0.002 0.000 0.662 421 G HN 0.173 nan 8.290 nan 0.000 0.527 422 V N 1.676 121.611 119.914 0.036 0.000 2.461 422 V HA 0.555 4.676 4.120 0.002 0.000 0.275 422 V C 0.794 176.963 176.094 0.124 0.000 1.047 422 V CA 0.014 62.352 62.300 0.063 0.000 0.955 422 V CB 1.528 33.380 31.823 0.048 0.000 0.988 422 V HN 0.365 nan 8.190 nan 0.000 0.471 423 S N 4.881 120.617 115.700 0.061 0.000 2.554 423 S HA 0.742 5.213 4.470 0.002 0.000 0.278 423 S C -0.713 173.935 174.600 0.081 0.000 1.242 423 S CA -0.428 57.747 58.200 -0.042 0.000 1.051 423 S CB 0.789 63.943 63.200 -0.076 0.000 0.986 423 S HN 0.707 nan 8.310 nan 0.000 0.502 424 Y N -1.452 118.882 120.300 0.057 0.000 2.588 424 Y HA 0.733 5.284 4.550 0.002 0.000 0.343 424 Y C -0.009 175.895 175.900 0.006 0.000 1.065 424 Y CA -1.433 56.717 58.100 0.084 0.000 1.038 424 Y CB 0.148 38.756 38.460 0.247 0.000 1.297 424 Y HN 0.584 nan 8.280 nan 0.000 0.467 425 T N 0.124 114.790 114.554 0.187 0.000 2.874 425 T HA 0.580 4.931 4.350 0.002 0.000 0.281 425 T C -0.292 174.504 174.700 0.160 0.000 0.994 425 T CA -0.750 61.404 62.100 0.089 0.000 1.015 425 T CB 0.931 69.849 68.868 0.082 0.000 1.028 425 T HN 0.554 nan 8.240 nan 0.000 0.523 426 I N 3.231 123.852 120.570 0.085 0.000 2.307 426 I HA 0.293 4.464 4.170 0.002 0.000 0.289 426 I C -2.023 174.181 176.117 0.145 0.000 1.021 426 I CA -3.160 58.210 61.300 0.117 0.000 1.224 426 I CB 0.710 38.751 38.000 0.068 0.000 1.376 426 I HN 0.557 nan 8.210 nan 0.000 0.470 427 P HA 0.258 nan 4.420 nan 0.000 0.247 427 P C -0.672 176.728 177.300 0.168 0.000 1.756 427 P CA 0.090 63.273 63.100 0.138 0.000 1.117 427 P CB 0.806 32.570 31.700 0.107 0.000 1.869 428 D N 3.411 123.911 120.400 0.168 0.000 2.934 428 D HA 0.169 4.810 4.640 0.002 0.000 0.230 428 D C -1.843 174.541 176.300 0.140 0.000 1.204 428 D CA -1.945 52.167 54.000 0.188 0.000 0.873 428 D CB 3.053 44.024 40.800 0.285 0.000 1.645 428 D HN -0.005 nan 8.370 nan 0.000 0.502 429 P HA -0.027 nan 4.420 nan 0.000 0.225 429 P C 0.378 177.732 177.300 0.091 0.000 1.148 429 P CA 0.532 63.680 63.100 0.080 0.000 0.779 429 P CB 0.470 32.202 31.700 0.053 0.000 0.780 430 R N -0.716 119.867 120.500 0.138 0.000 2.767 430 R HA 0.439 4.780 4.340 0.002 0.000 0.377 430 R C 1.566 178.006 176.300 0.233 0.000 1.151 430 R CA -0.059 56.145 56.100 0.175 0.000 1.046 430 R CB 0.190 30.603 30.300 0.189 0.000 1.404 430 R HN 0.013 nan 8.270 nan 0.000 0.580 431 A N 1.624 124.545 122.820 0.170 0.000 1.873 431 A HA -0.279 4.042 4.320 0.002 0.000 0.218 431 A C 2.070 179.712 177.584 0.096 0.000 1.193 431 A CA 1.880 53.998 52.037 0.134 0.000 0.629 431 A CB -0.245 18.813 19.000 0.098 0.000 0.826 431 A HN 0.494 nan 8.150 nan 0.000 0.447 432 E N -1.263 118.996 120.200 0.098 0.000 2.049 432 E HA -0.245 4.106 4.350 0.002 0.000 0.198 432 E C 1.785 178.437 176.600 0.088 0.000 1.007 432 E CA 1.703 58.146 56.400 0.071 0.000 0.809 432 E CB -0.379 29.366 29.700 0.075 0.000 0.749 432 E HN 0.575 nan 8.360 nan 0.000 0.450 433 F N 0.864 120.821 119.950 0.011 0.000 2.095 433 F HA -0.264 4.264 4.527 0.002 0.000 0.298 433 F C 2.181 177.981 175.800 0.001 0.000 1.104 433 F CA 1.811 59.819 58.000 0.014 0.000 1.232 433 F CB -0.587 38.434 39.000 0.035 0.000 0.987 433 F HN 0.198 nan 8.300 nan 0.000 0.475 434 C N 0.466 119.780 119.300 0.024 0.000 2.446 434 C HA -0.150 4.311 4.460 0.002 0.000 0.277 434 C C 2.693 177.520 174.990 -0.271 0.000 1.275 434 C CA 1.005 59.927 59.018 -0.161 0.000 1.727 434 C CB -1.287 26.448 27.740 -0.007 0.000 2.010 434 C HN 0.550 nan 8.230 nan 0.000 0.486 435 Q N 0.473 120.165 119.800 -0.180 0.000 2.170 435 Q HA -0.099 4.242 4.340 0.002 0.000 0.203 435 Q C 2.468 178.353 176.000 -0.192 0.000 0.976 435 Q CA 1.673 57.365 55.803 -0.186 0.000 0.858 435 Q CB -0.448 28.212 28.738 -0.130 0.000 0.907 435 Q HN 0.817 nan 8.270 nan 0.000 0.433 436 G N 1.219 109.897 108.800 -0.203 0.000 2.442 436 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 436 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 436 G C 1.390 176.144 174.900 -0.243 0.000 1.141 436 G CA 0.508 45.487 45.100 -0.202 0.000 0.763 436 G HN 0.220 nan 8.290 nan 0.000 0.554 437 L N 0.671 121.690 121.223 -0.339 0.000 2.265 437 L HA -0.007 4.334 4.340 0.002 0.000 0.215 437 L C 2.175 178.912 176.870 -0.221 0.000 1.117 437 L CA 0.621 55.280 54.840 -0.302 0.000 0.782 437 L CB -0.193 41.658 42.059 -0.346 0.000 0.914 437 L HN 0.279 nan 8.230 nan 0.000 0.441 438 V N -4.625 115.163 119.914 -0.210 0.000 3.121 438 V HA 0.185 4.306 4.120 0.002 0.000 0.344 438 V C 1.804 177.827 176.094 -0.120 0.000 1.390 438 V CA 0.347 62.547 62.300 -0.167 0.000 1.177 438 V CB 0.043 31.769 31.823 -0.162 0.000 1.163 438 V HN 0.329 nan 8.190 nan 0.000 0.484 439 S N -0.948 114.682 115.700 -0.118 0.000 2.453 439 S HA -0.037 4.434 4.470 0.002 0.000 0.231 439 S C 0.755 175.315 174.600 -0.067 0.000 1.005 439 S CA 0.973 59.121 58.200 -0.087 0.000 0.949 439 S CB -0.199 62.949 63.200 -0.086 0.000 0.774 439 S HN 0.688 nan 8.310 nan 0.000 0.510 440 D N 0.478 120.833 120.400 -0.074 0.000 2.505 440 D HA 0.292 4.933 4.640 0.002 0.000 0.250 440 D C -0.471 175.788 176.300 -0.068 0.000 1.164 440 D CA -0.349 53.617 54.000 -0.058 0.000 0.870 440 D CB 1.709 42.475 40.800 -0.057 0.000 1.160 440 D HN -0.177 nan 8.370 nan 0.000 0.549 441 D N 2.612 122.990 120.400 -0.037 0.000 2.133 441 D HA -0.163 4.478 4.640 0.002 0.000 0.195 441 D C 1.839 178.096 176.300 -0.072 0.000 0.997 441 D CA 1.430 55.406 54.000 -0.040 0.000 0.840 441 D CB 0.136 40.980 40.800 0.074 0.000 0.947 441 D HN 0.567 nan 8.370 nan 0.000 0.452 442 A N -0.317 122.480 122.820 -0.038 0.000 2.067 442 A HA -0.045 4.276 4.320 0.002 0.000 0.219 442 A C 2.003 179.558 177.584 -0.048 0.000 1.158 442 A CA 0.772 52.789 52.037 -0.034 0.000 0.661 442 A CB -0.309 18.679 19.000 -0.020 0.000 0.801 442 A HN 0.281 nan 8.150 nan 0.000 0.452 443 L N -0.908 120.276 121.223 -0.066 0.000 2.728 443 L HA 0.250 4.591 4.340 0.002 0.000 0.238 443 L C 1.607 178.420 176.870 -0.095 0.000 1.143 443 L CA -0.153 54.646 54.840 -0.069 0.000 0.937 443 L CB 0.002 42.022 42.059 -0.064 0.000 1.225 443 L HN 0.301 nan 8.230 nan 0.000 0.507 444 I N 0.130 120.624 120.570 -0.128 0.000 2.179 444 I HA -0.308 3.863 4.170 0.002 0.000 0.242 444 I C 2.717 178.764 176.117 -0.116 0.000 1.088 444 I CA 1.883 63.090 61.300 -0.156 0.000 1.357 444 I CB -0.133 37.690 38.000 -0.295 0.000 1.051 444 I HN 0.382 nan 8.210 nan 0.000 0.409 445 S N 0.145 115.821 115.700 -0.039 0.000 2.383 445 S HA -0.270 4.201 4.470 0.002 0.000 0.227 445 S C 1.932 176.443 174.600 -0.147 0.000 1.026 445 S CA 1.222 59.360 58.200 -0.104 0.000 0.981 445 S CB -0.436 62.797 63.200 0.056 0.000 0.818 445 S HN 0.400 nan 8.310 nan 0.000 0.472 446 Q N 1.390 121.136 119.800 -0.089 0.000 2.172 446 Q HA 0.101 4.442 4.340 0.002 0.000 0.200 446 Q C 2.189 178.140 176.000 -0.081 0.000 0.964 446 Q CA 1.379 57.138 55.803 -0.074 0.000 0.855 446 Q CB -0.106 28.603 28.738 -0.049 0.000 0.918 446 Q HN 0.677 nan 8.270 nan 0.000 0.444 447 R N -1.031 119.410 120.500 -0.098 0.000 2.074 447 R HA 0.081 4.422 4.340 0.002 0.000 0.218 447 R C 2.130 178.374 176.300 -0.092 0.000 1.137 447 R CA 0.801 56.846 56.100 -0.092 0.000 0.998 447 R CB -0.422 29.808 30.300 -0.116 0.000 0.895 447 R HN 0.217 nan 8.270 nan 0.000 0.442 448 L N 1.300 122.439 121.223 -0.140 0.000 2.056 448 L HA -0.067 4.274 4.340 0.002 0.000 0.207 448 L C 1.792 178.597 176.870 -0.108 0.000 1.078 448 L CA 1.694 56.472 54.840 -0.102 0.000 0.749 448 L CB -0.237 41.724 42.059 -0.164 0.000 0.901 448 L HN 0.133 nan 8.230 nan 0.000 0.433 449 L N -0.606 120.416 121.223 -0.336 0.000 2.465 449 L HA 0.002 4.343 4.340 0.002 0.000 0.224 449 L C 2.179 178.994 176.870 -0.091 0.000 1.145 449 L CA 0.613 55.198 54.840 -0.425 0.000 0.834 449 L CB -0.759 40.990 42.059 -0.516 0.000 0.944 449 L HN 0.340 nan 8.230 nan 0.000 0.451 450 A N -0.379 122.432 122.820 -0.015 0.000 2.251 450 A HA 0.162 4.483 4.320 0.002 0.000 0.209 450 A C 0.874 178.530 177.584 0.120 0.000 1.187 450 A CA -0.033 52.028 52.037 0.040 0.000 0.823 450 A CB -0.173 18.834 19.000 0.012 0.000 0.846 450 A HN 0.114 nan 8.150 nan 0.000 0.486 451 V N 1.357 121.404 119.914 0.222 0.000 2.352 451 V HA 0.030 4.151 4.120 0.002 0.000 0.253 451 V C 1.310 177.505 176.094 0.169 0.000 1.083 451 V CA 0.152 62.599 62.300 0.244 0.000 0.993 451 V CB 0.279 32.319 31.823 0.361 0.000 1.111 451 V HN 0.737 nan 8.190 nan 0.000 0.490 452 E N 3.985 124.244 120.200 0.098 0.000 2.110 452 E HA -0.217 4.134 4.350 0.002 0.000 0.193 452 E C 1.912 178.519 176.600 0.011 0.000 0.988 452 E CA 1.393 57.824 56.400 0.053 0.000 0.804 452 E CB 0.277 29.994 29.700 0.028 0.000 0.745 452 E HN 0.887 nan 8.360 nan 0.000 0.458 453 E N 0.214 120.411 120.200 -0.004 0.000 2.511 453 E HA -0.119 4.232 4.350 0.002 0.000 0.196 453 E C 1.665 178.203 176.600 -0.104 0.000 1.066 453 E CA 0.542 56.918 56.400 -0.040 0.000 0.871 453 E CB 0.059 29.739 29.700 -0.034 0.000 0.863 453 E HN 0.461 nan 8.360 nan 0.000 0.520 454 I N -1.227 119.245 120.570 -0.164 0.000 3.136 454 I HA 0.059 4.230 4.170 0.002 0.000 0.262 454 I C 1.293 177.055 176.117 -0.592 0.000 1.132 454 I CA 0.308 61.340 61.300 -0.448 0.000 1.450 454 I CB 0.104 37.694 38.000 -0.683 0.000 1.315 454 I HN -0.097 nan 8.210 nan 0.000 0.460 455 F N 1.119 121.042 119.950 -0.045 0.000 2.678 455 F HA 0.446 4.974 4.527 0.002 0.000 0.305 455 F C 1.379 177.124 175.800 -0.092 0.000 1.090 455 F CA 0.246 58.191 58.000 -0.092 0.000 1.272 455 F CB 0.279 39.195 39.000 -0.140 0.000 1.060 455 F HN 0.139 nan 8.300 nan 0.000 0.576 456 G N 1.074 109.910 108.800 0.060 0.000 2.698 456 G HA2 -0.295 3.666 3.960 0.002 0.000 0.233 456 G HA3 -0.295 3.666 3.960 0.002 0.000 0.233 456 G C 0.737 175.652 174.900 0.024 0.000 1.352 456 G CA 0.117 45.232 45.100 0.025 0.000 0.879 456 G HN 0.331 nan 8.290 nan 0.000 0.567 457 T N -2.871 111.685 114.554 0.002 0.000 3.023 457 T HA 0.613 4.964 4.350 0.002 0.000 0.253 457 T C 2.270 176.960 174.700 -0.017 0.000 1.038 457 T CA 1.387 63.485 62.100 -0.004 0.000 0.962 457 T CB 0.488 69.355 68.868 -0.001 0.000 1.018 457 T HN 1.864 nan 8.240 nan 0.000 0.521 458 A N 1.834 124.635 122.820 -0.032 0.000 1.874 458 A HA 0.299 4.620 4.320 0.002 0.000 0.214 458 A C 2.171 179.708 177.584 -0.077 0.000 1.189 458 A CA 0.674 52.685 52.037 -0.042 0.000 0.615 458 A CB -0.780 18.194 19.000 -0.044 0.000 0.830 458 A HN 0.456 nan 8.150 nan 0.000 0.443 459 I N 0.684 121.158 120.570 -0.160 0.000 2.087 459 I HA -0.211 3.960 4.170 0.002 0.000 0.240 459 I C -0.376 175.666 176.117 -0.125 0.000 1.054 459 I CA 2.033 63.146 61.300 -0.312 0.000 1.311 459 I CB -0.851 36.853 38.000 -0.492 0.000 1.024 459 I HN 0.294 nan 8.210 nan 0.000 0.402 460 P HA -0.119 nan 4.420 nan 0.000 0.223 460 P C 0.574 177.868 177.300 -0.009 0.000 1.151 460 P CA 1.434 64.506 63.100 -0.047 0.000 0.787 460 P CB -0.155 31.521 31.700 -0.040 0.000 0.788 461 N N -0.542 118.156 118.700 -0.004 0.000 2.270 461 N HA 0.019 4.760 4.740 0.002 0.000 0.198 461 N C 0.209 175.737 175.510 0.029 0.000 1.117 461 N CA 0.252 53.308 53.050 0.010 0.000 0.845 461 N CB 0.338 38.828 38.487 0.004 0.000 0.980 461 N HN 0.036 nan 8.380 nan 0.000 0.486 462 S N 1.625 117.357 115.700 0.052 0.000 2.423 462 S HA 0.340 4.811 4.470 0.002 0.000 0.317 462 S C -1.719 172.953 174.600 0.119 0.000 1.065 462 S CA -1.638 56.617 58.200 0.092 0.000 1.111 462 S CB 1.342 64.618 63.200 0.126 0.000 0.968 462 S HN -0.091 nan 8.310 nan 0.000 0.474 463 P HA -0.072 nan 4.420 nan 0.000 0.216 463 P C 0.985 178.334 177.300 0.083 0.000 1.150 463 P CA 0.985 64.128 63.100 0.071 0.000 0.837 463 P CB 0.225 31.954 31.700 0.048 0.000 0.786 464 E N -1.423 118.835 120.200 0.096 0.000 2.051 464 E HA -0.175 4.176 4.350 0.002 0.000 0.192 464 E C 1.752 178.419 176.600 0.112 0.000 0.991 464 E CA 1.138 57.594 56.400 0.094 0.000 0.799 464 E CB -1.130 28.634 29.700 0.106 0.000 0.748 464 E HN 0.240 nan 8.360 nan 0.000 0.449 465 F N 0.179 120.160 119.950 0.051 0.000 2.163 465 F HA -0.141 4.387 4.527 0.002 0.000 0.297 465 F C 1.987 177.837 175.800 0.083 0.000 1.094 465 F CA 0.807 58.847 58.000 0.067 0.000 1.290 465 F CB -0.130 38.896 39.000 0.044 0.000 1.017 465 F HN -0.153 nan 8.300 nan 0.000 0.483 466 V N 0.609 120.633 119.914 0.182 0.000 2.332 466 V HA -0.328 3.793 4.120 0.002 0.000 0.248 466 V C 2.721 178.845 176.094 0.049 0.000 1.055 466 V CA 1.812 64.178 62.300 0.110 0.000 1.038 466 V CB -1.511 30.373 31.823 0.101 0.000 0.651 466 V HN 0.486 nan 8.190 nan 0.000 0.450 467 A N -0.146 122.686 122.820 0.021 0.000 1.902 467 A HA -0.087 4.234 4.320 0.002 0.000 0.217 467 A C 2.420 179.979 177.584 -0.041 0.000 1.181 467 A CA 2.002 54.041 52.037 0.003 0.000 0.623 467 A CB -0.716 18.289 19.000 0.008 0.000 0.818 467 A HN 0.565 nan 8.150 nan 0.000 0.443 468 A N -1.091 121.669 122.820 -0.100 0.000 1.898 468 A HA -0.024 4.297 4.320 0.002 0.000 0.216 468 A C 2.051 179.524 177.584 -0.185 0.000 1.181 468 A CA 1.559 53.510 52.037 -0.143 0.000 0.620 468 A CB -0.732 18.157 19.000 -0.185 0.000 0.819 468 A HN 0.727 nan 8.150 nan 0.000 0.442 469 F N 1.055 120.751 119.950 -0.424 0.000 2.102 469 F HA -0.167 4.361 4.527 0.002 0.000 0.298 469 F C 2.148 177.882 175.800 -0.110 0.000 1.105 469 F CA 2.250 60.058 58.000 -0.321 0.000 1.239 469 F CB -0.264 38.504 39.000 -0.387 0.000 0.991 469 F HN 0.360 nan 8.300 nan 0.000 0.474 470 E N -0.052 120.089 120.200 -0.099 0.000 2.072 470 E HA -0.193 4.158 4.350 0.002 0.000 0.191 470 E C 2.344 178.873 176.600 -0.118 0.000 0.985 470 E CA 1.041 57.370 56.400 -0.119 0.000 0.801 470 E CB -0.171 29.544 29.700 0.024 0.000 0.750 470 E HN 0.453 nan 8.360 nan 0.000 0.452 471 R N 0.246 120.688 120.500 -0.096 0.000 2.073 471 R HA -0.132 4.209 4.340 0.002 0.000 0.234 471 R C 2.556 178.795 176.300 -0.101 0.000 1.134 471 R CA 1.478 57.534 56.100 -0.072 0.000 0.952 471 R CB -0.585 29.683 30.300 -0.055 0.000 0.850 471 R HN 0.262 nan 8.270 nan 0.000 0.433 472 C N -0.411 118.801 119.300 -0.146 0.000 2.432 472 C HA -0.155 4.305 4.460 0.002 0.000 0.277 472 C C 2.491 177.366 174.990 -0.191 0.000 1.249 472 C CA 0.468 59.394 59.018 -0.154 0.000 1.725 472 C CB -0.977 26.674 27.740 -0.148 0.000 2.028 472 C HN 0.495 nan 8.230 nan 0.000 0.477 473 Y N 2.016 122.067 120.300 -0.416 0.000 2.145 473 Y HA -0.063 4.488 4.550 0.002 0.000 0.286 473 Y C 2.443 178.217 175.900 -0.210 0.000 1.145 473 Y CA 1.889 59.763 58.100 -0.376 0.000 1.148 473 Y CB -0.858 37.243 38.460 -0.598 0.000 0.981 473 Y HN 0.257 nan 8.280 nan 0.000 0.507 474 G N -1.386 107.363 108.800 -0.085 0.000 2.418 474 G HA2 -0.312 3.649 3.960 0.002 0.000 0.217 474 G HA3 -0.312 3.649 3.960 0.002 0.000 0.217 474 G C 1.909 176.719 174.900 -0.150 0.000 1.158 474 G CA 1.071 46.114 45.100 -0.095 0.000 0.771 474 G HN 0.463 nan 8.290 nan 0.000 0.545 475 S N -0.143 115.479 115.700 -0.131 0.000 2.368 475 S HA 0.023 4.494 4.470 0.002 0.000 0.224 475 S C 2.446 176.951 174.600 -0.158 0.000 1.029 475 S CA 0.910 59.045 58.200 -0.108 0.000 0.988 475 S CB -0.284 62.874 63.200 -0.070 0.000 0.838 475 S HN 0.331 nan 8.310 nan 0.000 0.462 476 L N 1.099 122.194 121.223 -0.213 0.000 2.042 476 L HA -0.127 4.214 4.340 0.002 0.000 0.210 476 L C 2.941 179.670 176.870 -0.235 0.000 1.076 476 L CA 1.795 56.504 54.840 -0.218 0.000 0.749 476 L CB -0.525 41.391 42.059 -0.238 0.000 0.893 476 L HN 0.365 nan 8.230 nan 0.000 0.432 477 R N 0.037 120.334 120.500 -0.339 0.000 2.066 477 R HA -0.166 4.175 4.340 0.002 0.000 0.232 477 R C 1.800 178.004 176.300 -0.161 0.000 1.131 477 R CA 1.999 57.927 56.100 -0.285 0.000 0.955 477 R CB -0.074 30.005 30.300 -0.368 0.000 0.851 477 R HN 0.349 nan 8.270 nan 0.000 0.432 478 D N -0.163 120.155 120.400 -0.137 0.000 2.162 478 D HA -0.053 4.588 4.640 0.002 0.000 0.205 478 D C 1.106 177.361 176.300 -0.074 0.000 0.964 478 D CA 0.917 54.866 54.000 -0.086 0.000 0.847 478 D CB -0.154 40.609 40.800 -0.063 0.000 0.988 478 D HN 0.280 nan 8.370 nan 0.000 0.480 479 N N -0.036 118.613 118.700 -0.086 0.000 2.282 479 N HA 0.209 4.950 4.740 0.002 0.000 0.185 479 N C 0.988 176.436 175.510 -0.103 0.000 1.099 479 N CA 0.683 53.682 53.050 -0.084 0.000 0.878 479 N CB 1.580 40.015 38.487 -0.087 0.000 0.993 479 N HN 0.160 nan 8.380 nan 0.000 0.481 480 G N 0.303 109.038 108.800 -0.108 0.000 2.730 480 G HA2 -0.226 3.735 3.960 0.002 0.000 0.686 480 G HA3 -0.226 3.735 3.960 0.002 0.000 0.686 480 G C 0.744 175.575 174.900 -0.115 0.000 1.343 480 G CA -0.349 44.691 45.100 -0.100 0.000 0.826 480 G HN -0.052 nan 8.290 nan 0.000 0.582 481 V N 0.879 120.740 119.914 -0.089 0.000 2.287 481 V HA -0.211 3.910 4.120 0.002 0.000 0.248 481 V C 3.150 179.165 176.094 -0.130 0.000 1.053 481 V CA 3.255 65.495 62.300 -0.100 0.000 1.027 481 V CB -1.165 30.649 31.823 -0.015 0.000 0.646 481 V HN 1.002 nan 8.190 nan 0.000 0.447 482 T N -0.637 113.871 114.554 -0.077 0.000 2.684 482 T HA -0.211 4.140 4.350 0.002 0.000 0.267 482 T C 1.961 176.576 174.700 -0.142 0.000 1.036 482 T CA 2.198 64.259 62.100 -0.066 0.000 1.148 482 T CB -0.425 68.433 68.868 -0.017 0.000 0.863 482 T HN 0.531 nan 8.240 nan 0.000 0.436 483 T N 1.634 116.077 114.554 -0.184 0.000 2.821 483 T HA -0.091 4.260 4.350 0.002 0.000 0.267 483 T C 2.277 176.701 174.700 -0.461 0.000 1.046 483 T CA 1.498 63.400 62.100 -0.331 0.000 1.139 483 T CB -0.596 68.090 68.868 -0.304 0.000 0.871 483 T HN 0.401 nan 8.240 nan 0.000 0.454 484 T N 2.395 116.769 114.554 -0.300 0.000 2.746 484 T HA 0.027 4.378 4.350 0.002 0.000 0.267 484 T C 1.955 176.531 174.700 -0.206 0.000 1.039 484 T CA 0.888 62.849 62.100 -0.233 0.000 1.142 484 T CB -0.411 68.346 68.868 -0.185 0.000 0.866 484 T HN 0.250 nan 8.240 nan 0.000 0.444 485 L N 0.323 121.401 121.223 -0.241 0.000 2.046 485 L HA -0.102 4.239 4.340 0.002 0.000 0.208 485 L C 2.668 179.467 176.870 -0.118 0.000 1.077 485 L CA 1.415 56.111 54.840 -0.240 0.000 0.747 485 L CB -0.420 41.448 42.059 -0.318 0.000 0.896 485 L HN 0.229 nan 8.230 nan 0.000 0.432 486 K N -0.753 119.575 120.400 -0.119 0.000 2.032 486 K HA -0.211 4.110 4.320 0.002 0.000 0.209 486 K C 1.985 178.619 176.600 0.056 0.000 1.048 486 K CA 1.699 57.963 56.287 -0.039 0.000 0.927 486 K CB -0.351 32.111 32.500 -0.063 0.000 0.712 486 K HN 0.477 nan 8.250 nan 0.000 0.441 487 H N 0.025 119.076 119.070 -0.032 0.000 2.353 487 H HA -0.127 4.430 4.556 0.002 0.000 0.300 487 H C 2.162 177.481 175.328 -0.014 0.000 1.090 487 H CA 0.960 56.994 56.048 -0.023 0.000 1.327 487 H CB 0.035 29.778 29.762 -0.032 0.000 1.383 487 H HN 0.041 nan 8.280 nan 0.000 0.508 488 L N 1.002 122.284 121.223 0.099 0.000 2.046 488 L HA -0.143 4.198 4.340 0.002 0.000 0.208 488 L C 1.835 178.753 176.870 0.080 0.000 1.077 488 L CA 1.388 56.268 54.840 0.067 0.000 0.747 488 L CB -0.421 41.650 42.059 0.020 0.000 0.896 488 L HN 0.230 nan 8.230 nan 0.000 0.432 489 L N -0.479 120.787 121.223 0.073 0.000 2.549 489 L HA -0.098 4.243 4.340 0.002 0.000 0.229 489 L C 1.782 178.695 176.870 0.072 0.000 1.158 489 L CA 0.494 55.384 54.840 0.084 0.000 0.842 489 L CB -0.510 41.594 42.059 0.076 0.000 0.952 489 L HN 0.218 nan 8.230 nan 0.000 0.452 490 K N -0.260 120.181 120.400 0.068 0.000 2.353 490 K HA 0.160 4.481 4.320 0.002 0.000 0.195 490 K C 0.447 177.072 176.600 0.043 0.000 1.031 490 K CA 0.070 56.389 56.287 0.053 0.000 1.079 490 K CB 0.364 32.895 32.500 0.052 0.000 0.857 490 K HN 0.216 nan 8.250 nan 0.000 0.535 491 K N 2.606 123.035 120.400 0.049 0.000 2.319 491 K HA 0.096 4.417 4.320 0.002 0.000 0.265 491 K C -1.755 174.870 176.600 0.042 0.000 1.000 491 K CA -1.006 55.306 56.287 0.041 0.000 0.943 491 K CB 0.194 32.723 32.500 0.050 0.000 0.950 491 K HN 0.020 nan 8.250 nan 0.000 0.485 492 P HA 0.000 nan 4.420 nan 0.000 0.216 492 P CA 0.000 63.119 63.100 0.031 0.000 0.800 492 P CB 0.000 31.715 31.700 0.025 0.000 0.726