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 1j1j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSVSEIFVEL QGFLAAEQDI REEIRKVVQS LEQTAREILT LLQGVHQGAG DATA SEQUENCE FQDIPKRCLK AREHFGTVKT HLTSLKTKFP AEQYYRFHEH WRFVLQRLVF DATA SEQUENCE LAAFVVYLET ETLVTREAVT EILGIEPDRE KGFHLDVEDY LSGVLILASE DATA SEQUENCE LSRLSVNSVT AGDYSRPLHI STFINELDSG FRLLNLKNDS LRKRYDGLKY DATA SEQUENCE DVKKVEEVVY DLSIRGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 S N 0.941 116.673 115.700 0.053 0.000 2.713 2 S HA 0.556 5.024 4.470 -0.003 0.000 0.283 2 S C 0.819 175.478 174.600 0.098 0.000 1.161 2 S CA -0.769 57.468 58.200 0.062 0.000 0.999 2 S CB 1.511 64.738 63.200 0.046 0.000 1.039 2 S HN 0.536 nan 8.310 nan 0.000 0.548 3 V N 1.584 121.562 119.914 0.107 0.000 2.282 3 V HA -0.167 3.951 4.120 -0.003 0.000 0.249 3 V C 2.917 179.144 176.094 0.221 0.000 1.057 3 V CA 2.479 64.886 62.300 0.178 0.000 1.032 3 V CB -1.345 30.526 31.823 0.081 0.000 0.645 3 V HN 1.009 nan 8.190 nan 0.000 0.447 4 S N -0.820 114.942 115.700 0.103 0.000 2.382 4 S HA -0.226 4.242 4.470 -0.003 0.000 0.228 4 S C 1.931 176.607 174.600 0.126 0.000 1.027 4 S CA 1.929 60.182 58.200 0.089 0.000 0.991 4 S CB -0.212 63.008 63.200 0.035 0.000 0.823 4 S HN 0.772 nan 8.310 nan 0.000 0.469 5 E N 0.562 120.823 120.200 0.101 0.000 2.028 5 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 5 E C 2.085 178.737 176.600 0.086 0.000 0.988 5 E CA 1.316 57.760 56.400 0.074 0.000 0.799 5 E CB -0.296 29.434 29.700 0.050 0.000 0.755 5 E HN 0.495 nan 8.360 nan 0.000 0.447 6 I N 0.553 121.193 120.570 0.117 0.000 2.118 6 I HA -0.306 3.862 4.170 -0.003 0.000 0.241 6 I C 2.105 178.230 176.117 0.013 0.000 1.070 6 I CA 1.379 62.718 61.300 0.065 0.000 1.327 6 I CB -0.210 37.834 38.000 0.074 0.000 1.034 6 I HN 0.043 nan 8.210 nan 0.000 0.405 7 F N -0.285 119.680 119.950 0.025 0.000 2.293 7 F HA -0.151 4.374 4.527 -0.003 0.000 0.300 7 F C 2.320 178.124 175.800 0.007 0.000 1.086 7 F CA 0.927 58.941 58.000 0.025 0.000 1.375 7 F CB -0.736 38.277 39.000 0.021 0.000 1.045 7 F HN -0.159 nan 8.300 nan 0.000 0.516 8 V N -0.347 119.653 119.914 0.143 0.000 2.427 8 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 8 V C 2.364 178.435 176.094 -0.037 0.000 1.051 8 V CA 1.984 64.316 62.300 0.052 0.000 1.048 8 V CB -0.400 31.442 31.823 0.033 0.000 0.666 8 V HN 0.329 nan 8.190 nan 0.000 0.456 9 E N 0.043 120.198 120.200 -0.076 0.000 2.072 9 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 9 E C 2.242 178.677 176.600 -0.275 0.000 0.985 9 E CA 1.168 57.427 56.400 -0.234 0.000 0.801 9 E CB -0.090 29.507 29.700 -0.171 0.000 0.750 9 E HN 0.556 nan 8.360 nan 0.000 0.452 10 L N 0.683 121.862 121.223 -0.075 0.000 2.079 10 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 10 L C 2.844 179.735 176.870 0.034 0.000 1.081 10 L CA 1.375 56.239 54.840 0.038 0.000 0.752 10 L CB -0.513 41.494 42.059 -0.086 0.000 0.896 10 L HN 0.298 nan 8.230 nan 0.000 0.433 11 Q N 0.168 119.972 119.800 0.006 0.000 2.170 11 Q HA -0.164 4.174 4.340 -0.003 0.000 0.203 11 Q C 2.142 178.133 176.000 -0.015 0.000 0.976 11 Q CA 1.614 57.432 55.803 0.024 0.000 0.858 11 Q CB -0.126 28.631 28.738 0.033 0.000 0.907 11 Q HN 0.523 nan 8.270 nan 0.000 0.433 12 G N -0.073 108.656 108.800 -0.118 0.000 2.414 12 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.215 12 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.215 12 G C 0.932 175.773 174.900 -0.097 0.000 1.188 12 G CA 0.613 45.606 45.100 -0.177 0.000 0.783 12 G HN 0.332 nan 8.290 nan 0.000 0.537 13 F N 0.996 120.962 119.950 0.027 0.000 2.126 13 F HA 0.038 4.563 4.527 -0.003 0.000 0.299 13 F C 2.652 178.482 175.800 0.049 0.000 1.096 13 F CA 0.577 58.599 58.000 0.037 0.000 1.255 13 F CB -0.738 38.277 39.000 0.025 0.000 0.997 13 F HN 0.014 nan 8.300 nan 0.000 0.479 14 L N -0.647 120.709 121.223 0.222 0.000 2.083 14 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 14 L C 2.644 179.586 176.870 0.121 0.000 1.083 14 L CA 1.127 56.059 54.840 0.153 0.000 0.752 14 L CB -1.007 41.120 42.059 0.115 0.000 0.899 14 L HN 0.158 nan 8.230 nan 0.000 0.433 15 A N -0.090 122.786 122.820 0.092 0.000 1.929 15 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 15 A C 2.526 180.155 177.584 0.075 0.000 1.176 15 A CA 1.443 53.520 52.037 0.067 0.000 0.628 15 A CB -0.501 18.522 19.000 0.038 0.000 0.816 15 A HN 0.375 nan 8.150 nan 0.000 0.444 16 A N -0.180 122.700 122.820 0.100 0.000 1.873 16 A HA -0.156 4.162 4.320 -0.003 0.000 0.215 16 A C 2.009 179.663 177.584 0.116 0.000 1.186 16 A CA 1.725 53.827 52.037 0.107 0.000 0.616 16 A CB -0.601 18.489 19.000 0.151 0.000 0.823 16 A HN 0.646 nan 8.150 nan 0.000 0.442 17 E N -0.784 119.513 120.200 0.163 0.000 2.070 17 E HA -0.338 4.010 4.350 -0.003 0.000 0.197 17 E C 2.147 178.826 176.600 0.132 0.000 1.004 17 E CA 1.762 58.280 56.400 0.196 0.000 0.805 17 E CB -0.135 29.703 29.700 0.229 0.000 0.744 17 E HN 0.567 nan 8.360 nan 0.000 0.451 18 Q N 0.792 120.656 119.800 0.107 0.000 2.224 18 Q HA -0.146 4.192 4.340 -0.003 0.000 0.203 18 Q C 1.312 177.328 176.000 0.027 0.000 0.970 18 Q CA 1.774 57.621 55.803 0.074 0.000 0.865 18 Q CB -0.050 28.731 28.738 0.072 0.000 0.922 18 Q HN 0.337 nan 8.270 nan 0.000 0.445 19 D N -0.518 119.895 120.400 0.023 0.000 2.224 19 D HA -0.051 4.587 4.640 -0.003 0.000 0.205 19 D C 1.714 177.988 176.300 -0.044 0.000 0.965 19 D CA 0.717 54.717 54.000 0.000 0.000 0.852 19 D CB 0.098 40.907 40.800 0.015 0.000 0.947 19 D HN 0.372 nan 8.370 nan 0.000 0.494 20 I N 0.900 121.423 120.570 -0.078 0.000 2.252 20 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 20 I C 2.476 178.392 176.117 -0.335 0.000 1.102 20 I CA 0.845 62.024 61.300 -0.201 0.000 1.385 20 I CB -0.071 37.756 38.000 -0.288 0.000 1.064 20 I HN -0.116 nan 8.210 nan 0.000 0.414 21 R N 0.364 120.673 120.500 -0.317 0.000 2.105 21 R HA -0.172 4.166 4.340 -0.003 0.000 0.239 21 R C 2.199 178.397 176.300 -0.171 0.000 1.135 21 R CA 1.083 56.985 56.100 -0.330 0.000 0.967 21 R CB -0.276 29.982 30.300 -0.071 0.000 0.861 21 R HN 0.337 nan 8.270 nan 0.000 0.442 22 E N 0.741 120.891 120.200 -0.083 0.000 2.028 22 E HA -0.155 4.193 4.350 -0.003 0.000 0.191 22 E C 1.977 178.551 176.600 -0.044 0.000 0.988 22 E CA 1.056 57.436 56.400 -0.035 0.000 0.799 22 E CB 0.007 29.699 29.700 -0.014 0.000 0.755 22 E HN 0.235 nan 8.360 nan 0.000 0.447 23 E N 0.564 120.727 120.200 -0.062 0.000 2.085 23 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 23 E C 2.358 178.928 176.600 -0.050 0.000 0.994 23 E CA 0.508 56.880 56.400 -0.048 0.000 0.801 23 E CB -0.303 29.371 29.700 -0.044 0.000 0.743 23 E HN 0.345 nan 8.360 nan 0.000 0.453 24 I N 0.600 121.113 120.570 -0.094 0.000 2.179 24 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 24 I C 2.820 178.948 176.117 0.019 0.000 1.088 24 I CA 1.092 62.356 61.300 -0.061 0.000 1.357 24 I CB -0.274 37.584 38.000 -0.238 0.000 1.051 24 I HN 0.041 nan 8.210 nan 0.000 0.409 25 R N 1.471 121.979 120.500 0.014 0.000 2.105 25 R HA -0.210 4.128 4.340 -0.003 0.000 0.239 25 R C 2.231 178.559 176.300 0.046 0.000 1.135 25 R CA 1.634 57.784 56.100 0.083 0.000 0.967 25 R CB -0.033 30.316 30.300 0.082 0.000 0.861 25 R HN 0.342 nan 8.270 nan 0.000 0.442 26 K N -0.352 120.053 120.400 0.009 0.000 2.057 26 K HA -0.071 4.247 4.320 -0.003 0.000 0.206 26 K C 2.041 178.615 176.600 -0.042 0.000 1.050 26 K CA 1.468 57.747 56.287 -0.014 0.000 0.935 26 K CB -0.035 32.452 32.500 -0.022 0.000 0.715 26 K HN 0.037 nan 8.250 nan 0.000 0.439 27 V N 1.288 121.176 119.914 -0.044 0.000 2.358 27 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 27 V C 2.303 178.358 176.094 -0.065 0.000 1.047 27 V CA 1.400 63.646 62.300 -0.090 0.000 1.035 27 V CB -0.331 31.450 31.823 -0.070 0.000 0.658 27 V HN 0.075 nan 8.190 nan 0.000 0.452 28 V N -0.431 119.504 119.914 0.035 0.000 2.343 28 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 28 V C 2.633 178.772 176.094 0.075 0.000 1.051 28 V CA 1.691 64.055 62.300 0.107 0.000 1.036 28 V CB -0.657 31.300 31.823 0.224 0.000 0.654 28 V HN 0.517 nan 8.190 nan 0.000 0.451 29 Q N -0.352 119.475 119.800 0.044 0.000 2.084 29 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 29 Q C 2.593 178.590 176.000 -0.005 0.000 0.978 29 Q CA 2.055 57.879 55.803 0.034 0.000 0.844 29 Q CB -0.779 27.970 28.738 0.019 0.000 0.898 29 Q HN 0.629 nan 8.270 nan 0.000 0.426 30 S N 0.109 115.756 115.700 -0.089 0.000 2.382 30 S HA -0.105 4.363 4.470 -0.003 0.000 0.228 30 S C 1.828 176.351 174.600 -0.128 0.000 1.027 30 S CA 0.493 58.582 58.200 -0.186 0.000 0.991 30 S CB 0.013 62.928 63.200 -0.475 0.000 0.823 30 S HN 0.173 nan 8.310 nan 0.000 0.469 31 L N 2.003 123.177 121.223 -0.082 0.000 2.056 31 L HA 0.076 4.415 4.340 -0.003 0.000 0.207 31 L C 2.384 179.297 176.870 0.071 0.000 1.078 31 L CA 1.794 56.648 54.840 0.023 0.000 0.749 31 L CB -1.081 41.006 42.059 0.046 0.000 0.901 31 L HN 0.409 nan 8.230 nan 0.000 0.433 32 E N -1.342 118.914 120.200 0.094 0.000 2.106 32 E HA -0.278 4.070 4.350 -0.003 0.000 0.192 32 E C 2.013 178.681 176.600 0.113 0.000 0.984 32 E CA 0.956 57.439 56.400 0.140 0.000 0.806 32 E CB -0.029 29.794 29.700 0.205 0.000 0.750 32 E HN 0.403 nan 8.360 nan 0.000 0.458 33 Q N 0.936 120.786 119.800 0.083 0.000 2.020 33 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 33 Q C 2.052 178.110 176.000 0.096 0.000 0.982 33 Q CA 2.327 58.176 55.803 0.078 0.000 0.838 33 Q CB -0.584 28.188 28.738 0.056 0.000 0.899 33 Q HN 0.114 nan 8.270 nan 0.000 0.423 34 T N 0.537 115.154 114.554 0.104 0.000 2.788 34 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 34 T C 1.743 176.504 174.700 0.102 0.000 1.044 34 T CA 1.407 63.594 62.100 0.145 0.000 1.139 34 T CB -0.635 68.292 68.868 0.099 0.000 0.867 34 T HN 0.475 nan 8.240 nan 0.000 0.454 35 A N 1.611 124.469 122.820 0.062 0.000 1.972 35 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 35 A C 2.400 180.012 177.584 0.046 0.000 1.169 35 A CA 1.150 53.205 52.037 0.029 0.000 0.635 35 A CB -0.425 18.603 19.000 0.047 0.000 0.810 35 A HN 0.371 nan 8.150 nan 0.000 0.446 36 R N -0.408 120.136 120.500 0.074 0.000 2.092 36 R HA -0.103 4.235 4.340 -0.003 0.000 0.231 36 R C 2.038 178.357 176.300 0.032 0.000 1.119 36 R CA 1.516 57.663 56.100 0.077 0.000 0.970 36 R CB -0.264 30.089 30.300 0.088 0.000 0.864 36 R HN 0.690 nan 8.270 nan 0.000 0.440 37 E N 0.495 120.699 120.200 0.007 0.000 2.106 37 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 37 E C 1.984 178.475 176.600 -0.181 0.000 0.984 37 E CA 1.000 57.342 56.400 -0.095 0.000 0.806 37 E CB -0.064 29.562 29.700 -0.123 0.000 0.750 37 E HN 0.332 nan 8.360 nan 0.000 0.458 38 I N 0.777 121.262 120.570 -0.142 0.000 2.252 38 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 38 I C 2.405 178.476 176.117 -0.077 0.000 1.102 38 I CA 0.433 61.626 61.300 -0.179 0.000 1.385 38 I CB -0.132 37.703 38.000 -0.276 0.000 1.064 38 I HN 0.146 nan 8.210 nan 0.000 0.414 39 L N 0.603 121.826 121.223 -0.001 0.000 2.079 39 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 39 L C 2.406 179.335 176.870 0.098 0.000 1.081 39 L CA 2.107 57.007 54.840 0.100 0.000 0.752 39 L CB -1.044 41.115 42.059 0.167 0.000 0.896 39 L HN 0.152 nan 8.230 nan 0.000 0.433 40 T N -0.162 114.417 114.554 0.041 0.000 2.788 40 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 40 T C 1.939 176.648 174.700 0.014 0.000 1.044 40 T CA 1.698 63.818 62.100 0.034 0.000 1.139 40 T CB -0.295 68.572 68.868 -0.001 0.000 0.867 40 T HN 0.330 nan 8.240 nan 0.000 0.454 41 L N 0.143 121.344 121.223 -0.037 0.000 2.201 41 L HA 0.045 4.383 4.340 -0.003 0.000 0.212 41 L C 2.161 179.022 176.870 -0.016 0.000 1.105 41 L CA 0.908 55.718 54.840 -0.049 0.000 0.775 41 L CB -0.400 41.596 42.059 -0.105 0.000 0.913 41 L HN 0.274 nan 8.230 nan 0.000 0.440 42 L N -1.888 119.348 121.223 0.021 0.000 2.316 42 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 42 L C 2.515 179.478 176.870 0.156 0.000 1.070 42 L CA 0.077 54.934 54.840 0.029 0.000 0.820 42 L CB -0.447 41.626 42.059 0.022 0.000 0.992 42 L HN 0.152 nan 8.230 nan 0.000 0.466 43 Q N 0.683 120.631 119.800 0.247 0.000 2.217 43 Q HA -0.212 4.126 4.340 -0.003 0.000 0.209 43 Q C 2.170 178.338 176.000 0.279 0.000 0.988 43 Q CA 1.810 57.822 55.803 0.349 0.000 0.878 43 Q CB -0.567 28.326 28.738 0.259 0.000 0.909 43 Q HN 0.607 nan 8.270 nan 0.000 0.424 44 G N 0.746 109.635 108.800 0.148 0.000 2.479 44 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.220 44 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.220 44 G C 1.535 176.485 174.900 0.082 0.000 1.115 44 G CA 1.169 46.328 45.100 0.099 0.000 0.757 44 G HN 0.413 nan 8.290 nan 0.000 0.560 45 V N -2.426 117.523 119.914 0.058 0.000 2.867 45 V HA -0.154 3.964 4.120 -0.003 0.000 0.260 45 V C 2.170 178.302 176.094 0.063 0.000 1.099 45 V CA 1.882 64.214 62.300 0.053 0.000 1.122 45 V CB -0.884 30.942 31.823 0.005 0.000 0.708 45 V HN 0.449 nan 8.190 nan 0.000 0.490 46 H N 0.184 119.370 119.070 0.194 0.000 2.524 46 H HA 0.201 4.755 4.556 -0.003 0.000 0.282 46 H C 0.703 176.068 175.328 0.061 0.000 1.016 46 H CA 0.880 57.026 56.048 0.163 0.000 1.270 46 H CB 0.227 30.079 29.762 0.151 0.000 1.394 46 H HN 0.565 nan 8.280 nan 0.000 0.568 47 Q N -0.753 119.114 119.800 0.110 0.000 2.301 47 Q HA 0.513 4.852 4.340 -0.003 0.000 0.267 47 Q C 0.150 176.110 176.000 -0.067 0.000 1.035 47 Q CA -0.027 55.791 55.803 0.025 0.000 0.856 47 Q CB 2.634 31.396 28.738 0.041 0.000 1.337 47 Q HN 0.425 nan 8.270 nan 0.000 0.450 48 G N 0.112 108.863 108.800 -0.082 0.000 2.690 48 G HA2 0.175 4.133 3.960 -0.003 0.000 0.686 48 G HA3 0.175 4.133 3.960 -0.003 0.000 0.686 48 G C -0.768 174.016 174.900 -0.194 0.000 1.277 48 G CA -0.671 44.360 45.100 -0.115 0.000 0.799 48 G HN 0.845 nan 8.290 nan 0.000 0.613 49 A N 0.741 123.473 122.820 -0.146 0.000 2.440 49 A HA 0.893 5.211 4.320 -0.003 0.000 0.251 49 A C 1.800 179.254 177.584 -0.217 0.000 1.089 49 A CA 1.907 53.852 52.037 -0.154 0.000 0.779 49 A CB 0.068 19.022 19.000 -0.075 0.000 1.022 49 A HN 2.968 nan 8.150 nan 0.000 0.492 50 G N 0.340 108.975 108.800 -0.274 0.000 2.804 50 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.230 50 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.230 50 G C -0.311 174.283 174.900 -0.510 0.000 1.386 50 G CA 0.309 45.262 45.100 -0.245 0.000 0.875 50 G HN 1.192 nan 8.290 nan 0.000 0.557 51 F N 0.529 120.467 119.950 -0.020 0.000 2.749 51 F HA 0.323 4.848 4.527 -0.003 0.000 0.380 51 F C 1.871 177.649 175.800 -0.036 0.000 1.365 51 F CA -0.247 57.733 58.000 -0.033 0.000 1.186 51 F CB 0.933 39.906 39.000 -0.045 0.000 1.080 51 F HN 0.466 nan 8.300 nan 0.000 0.513 52 Q N 0.440 120.281 119.800 0.069 0.000 2.224 52 Q HA -0.174 4.164 4.340 -0.003 0.000 0.203 52 Q C 1.580 177.598 176.000 0.030 0.000 0.970 52 Q CA 1.529 57.356 55.803 0.041 0.000 0.865 52 Q CB -0.134 28.611 28.738 0.012 0.000 0.922 52 Q HN 0.490 nan 8.270 nan 0.000 0.445 53 D N 0.450 120.865 120.400 0.027 0.000 2.378 53 D HA -0.108 4.530 4.640 -0.003 0.000 0.222 53 D C 0.428 176.736 176.300 0.014 0.000 0.980 53 D CA 0.543 54.551 54.000 0.013 0.000 0.907 53 D CB -0.080 40.721 40.800 0.003 0.000 0.899 53 D HN 0.258 nan 8.370 nan 0.000 0.527 54 I N 1.319 121.909 120.570 0.033 0.000 2.392 54 I HA 0.162 4.330 4.170 -0.003 0.000 0.295 54 I C -1.511 174.600 176.117 -0.010 0.000 0.985 54 I CA -2.265 59.031 61.300 -0.007 0.000 1.221 54 I CB 2.106 40.097 38.000 -0.015 0.000 1.366 54 I HN -0.302 nan 8.210 nan 0.000 0.467 55 P HA -0.019 nan 4.420 nan 0.000 0.249 55 P C 1.114 178.396 177.300 -0.030 0.000 1.229 55 P CA 0.487 63.563 63.100 -0.039 0.000 0.788 55 P CB 0.262 31.939 31.700 -0.037 0.000 1.072 56 K N 1.310 121.697 120.400 -0.021 0.000 2.032 56 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 56 K C 2.253 178.839 176.600 -0.023 0.000 1.048 56 K CA 1.292 57.569 56.287 -0.017 0.000 0.927 56 K CB -0.115 32.378 32.500 -0.012 0.000 0.712 56 K HN -0.043 nan 8.250 nan 0.000 0.441 57 R N -0.112 120.368 120.500 -0.032 0.000 2.096 57 R HA -0.100 4.239 4.340 -0.003 0.000 0.235 57 R C 2.527 178.795 176.300 -0.053 0.000 1.127 57 R CA 1.519 57.592 56.100 -0.045 0.000 0.968 57 R CB -0.440 29.825 30.300 -0.058 0.000 0.861 57 R HN 0.340 nan 8.270 nan 0.000 0.440 58 C N 0.630 119.893 119.300 -0.063 0.000 2.440 58 C HA -0.030 4.429 4.460 -0.003 0.000 0.278 58 C C 2.601 177.588 174.990 -0.005 0.000 1.295 58 C CA 0.412 59.399 59.018 -0.052 0.000 1.738 58 C CB -0.827 26.870 27.740 -0.072 0.000 1.987 58 C HN 0.435 nan 8.230 nan 0.000 0.492 59 L N 0.564 121.783 121.223 -0.007 0.000 2.017 59 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 59 L C 2.676 179.562 176.870 0.027 0.000 1.073 59 L CA 1.650 56.496 54.840 0.010 0.000 0.745 59 L CB -0.516 41.544 42.059 0.001 0.000 0.894 59 L HN 0.352 nan 8.230 nan 0.000 0.432 60 K N -0.344 120.063 120.400 0.011 0.000 2.057 60 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 60 K C 2.180 178.798 176.600 0.029 0.000 1.049 60 K CA 1.329 57.623 56.287 0.013 0.000 0.931 60 K CB -0.260 32.230 32.500 -0.017 0.000 0.714 60 K HN 0.306 nan 8.250 nan 0.000 0.440 61 A N 1.572 124.405 122.820 0.021 0.000 1.902 61 A HA -0.176 4.143 4.320 -0.003 0.000 0.217 61 A C 2.083 179.776 177.584 0.181 0.000 1.181 61 A CA 1.340 53.397 52.037 0.034 0.000 0.623 61 A CB -0.392 18.629 19.000 0.036 0.000 0.818 61 A HN 0.196 nan 8.150 nan 0.000 0.443 62 R N -0.371 120.266 120.500 0.229 0.000 2.081 62 R HA -0.134 4.204 4.340 -0.003 0.000 0.235 62 R C 2.145 178.586 176.300 0.235 0.000 1.131 62 R CA 1.637 57.923 56.100 0.310 0.000 0.960 62 R CB -0.305 30.079 30.300 0.140 0.000 0.856 62 R HN 0.701 nan 8.270 nan 0.000 0.436 63 E N -0.844 119.440 120.200 0.139 0.000 2.085 63 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 63 E C 1.742 178.405 176.600 0.104 0.000 0.994 63 E CA 1.265 57.725 56.400 0.100 0.000 0.801 63 E CB -0.148 29.597 29.700 0.075 0.000 0.743 63 E HN 0.412 nan 8.360 nan 0.000 0.453 64 H N -0.745 118.322 119.070 -0.005 0.000 2.524 64 H HA -0.024 4.530 4.556 -0.003 0.000 0.282 64 H C 1.179 176.452 175.328 -0.093 0.000 1.016 64 H CA 0.817 56.821 56.048 -0.075 0.000 1.270 64 H CB -0.063 29.613 29.762 -0.144 0.000 1.394 64 H HN 0.102 nan 8.280 nan 0.000 0.568 65 F N -0.892 119.078 119.950 0.032 0.000 2.641 65 F HA -0.012 4.513 4.527 -0.003 0.000 0.298 65 F C 2.450 178.210 175.800 -0.065 0.000 1.146 65 F CA 0.639 58.634 58.000 -0.008 0.000 1.464 65 F CB 0.001 39.006 39.000 0.008 0.000 1.101 65 F HN 0.260 nan 8.300 nan 0.000 0.585 66 G N -0.700 108.132 108.800 0.054 0.000 2.408 66 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.217 66 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.217 66 G C 1.696 176.523 174.900 -0.121 0.000 1.150 66 G CA 1.360 46.444 45.100 -0.027 0.000 0.776 66 G HN 0.263 nan 8.290 nan 0.000 0.542 67 T N 0.777 115.199 114.554 -0.219 0.000 2.904 67 T HA -0.035 4.313 4.350 -0.003 0.000 0.267 67 T C 2.509 177.053 174.700 -0.261 0.000 1.059 67 T CA 0.877 62.778 62.100 -0.331 0.000 1.137 67 T CB -0.038 68.591 68.868 -0.399 0.000 0.879 67 T HN 0.068 nan 8.240 nan 0.000 0.467 68 V N 1.474 121.336 119.914 -0.087 0.000 2.343 68 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 68 V C 2.491 178.590 176.094 0.008 0.000 1.051 68 V CA 1.538 63.862 62.300 0.039 0.000 1.036 68 V CB -0.452 31.471 31.823 0.167 0.000 0.654 68 V HN 0.444 nan 8.190 nan 0.000 0.451 69 K N 0.367 120.763 120.400 -0.008 0.000 2.032 69 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 69 K C 2.289 178.831 176.600 -0.096 0.000 1.048 69 K CA 2.163 58.426 56.287 -0.039 0.000 0.927 69 K CB -0.564 31.917 32.500 -0.033 0.000 0.712 69 K HN 0.729 nan 8.250 nan 0.000 0.441 70 T N -1.991 112.469 114.554 -0.158 0.000 2.821 70 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 70 T C 1.673 176.287 174.700 -0.143 0.000 1.046 70 T CA 1.285 63.277 62.100 -0.181 0.000 1.139 70 T CB -0.515 68.203 68.868 -0.251 0.000 0.871 70 T HN 0.372 nan 8.240 nan 0.000 0.454 71 H N 0.504 119.517 119.070 -0.094 0.000 2.428 71 H HA 0.265 4.819 4.556 -0.003 0.000 0.296 71 H C 2.154 177.380 175.328 -0.171 0.000 1.062 71 H CA 0.852 56.835 56.048 -0.108 0.000 1.350 71 H CB -0.071 29.641 29.762 -0.083 0.000 1.403 71 H HN 0.224 nan 8.280 nan 0.000 0.533 72 L N -0.243 120.931 121.223 -0.082 0.000 2.156 72 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 72 L C 2.256 178.937 176.870 -0.314 0.000 1.095 72 L CA 0.875 55.547 54.840 -0.281 0.000 0.770 72 L CB -0.177 41.732 42.059 -0.250 0.000 0.914 72 L HN 0.299 nan 8.230 nan 0.000 0.439 73 T N -1.326 113.117 114.554 -0.185 0.000 2.737 73 T HA -0.201 4.147 4.350 -0.003 0.000 0.265 73 T C 2.134 176.742 174.700 -0.153 0.000 1.038 73 T CA 1.780 63.785 62.100 -0.159 0.000 1.144 73 T CB -0.108 68.694 68.868 -0.110 0.000 0.866 73 T HN 0.258 nan 8.240 nan 0.000 0.434 74 S N 0.947 116.583 115.700 -0.107 0.000 2.370 74 S HA -0.100 4.368 4.470 -0.003 0.000 0.226 74 S C 2.042 176.573 174.600 -0.115 0.000 1.033 74 S CA 1.016 59.170 58.200 -0.076 0.000 1.011 74 S CB -0.510 62.688 63.200 -0.004 0.000 0.852 74 S HN 0.325 nan 8.310 nan 0.000 0.457 75 L N 1.642 122.758 121.223 -0.178 0.000 2.079 75 L HA 0.001 4.339 4.340 -0.003 0.000 0.210 75 L C 2.080 178.823 176.870 -0.211 0.000 1.081 75 L CA 1.902 56.616 54.840 -0.211 0.000 0.752 75 L CB -0.670 41.145 42.059 -0.407 0.000 0.896 75 L HN 0.221 nan 8.230 nan 0.000 0.433 76 K N -1.247 118.950 120.400 -0.337 0.000 2.148 76 K HA -0.020 4.298 4.320 -0.003 0.000 0.204 76 K C 1.099 177.509 176.600 -0.316 0.000 1.050 76 K CA 1.392 57.460 56.287 -0.366 0.000 0.942 76 K CB -0.243 32.094 32.500 -0.271 0.000 0.724 76 K HN 0.325 nan 8.250 nan 0.000 0.446 77 T N 1.679 116.121 114.554 -0.187 0.000 3.473 77 T HA 0.103 4.451 4.350 -0.003 0.000 0.247 77 T C 0.689 175.341 174.700 -0.081 0.000 1.010 77 T CA 0.406 62.432 62.100 -0.123 0.000 0.940 77 T CB 0.081 68.900 68.868 -0.082 0.000 1.068 77 T HN 0.051 nan 8.240 nan 0.000 0.604 78 K N 0.722 121.076 120.400 -0.078 0.000 2.491 78 K HA 0.275 4.593 4.320 -0.003 0.000 0.211 78 K C -0.060 176.640 176.600 0.166 0.000 1.210 78 K CA 0.098 56.414 56.287 0.048 0.000 1.003 78 K CB 1.016 33.577 32.500 0.102 0.000 1.009 78 K HN 0.550 nan 8.250 nan 0.000 0.577 79 F N -0.255 119.713 119.950 0.030 0.000 2.693 79 F HA 0.578 5.103 4.527 -0.003 0.000 0.309 79 F C -3.082 172.828 175.800 0.184 0.000 1.129 79 F CA -2.663 55.400 58.000 0.105 0.000 0.948 79 F CB 0.365 39.445 39.000 0.134 0.000 1.315 79 F HN -0.313 nan 8.300 nan 0.000 0.447 80 P HA 0.275 nan 4.420 nan 0.000 0.266 80 P C 0.547 178.023 177.300 0.294 0.000 1.215 80 P CA 0.333 63.572 63.100 0.232 0.000 0.763 80 P CB 1.221 33.069 31.700 0.246 0.000 0.806 81 A N 4.821 127.717 122.820 0.127 0.000 1.929 81 A HA -0.301 4.017 4.320 -0.003 0.000 0.221 81 A C 1.797 179.584 177.584 0.338 0.000 1.211 81 A CA 2.332 54.484 52.037 0.193 0.000 0.657 81 A CB -1.169 17.904 19.000 0.121 0.000 0.827 81 A HN 0.732 nan 8.150 nan 0.000 0.462 82 E N -0.840 119.514 120.200 0.256 0.000 2.516 82 E HA -0.102 4.246 4.350 -0.003 0.000 0.199 82 E C 1.254 178.028 176.600 0.291 0.000 1.069 82 E CA 0.718 57.261 56.400 0.239 0.000 0.876 82 E CB -0.089 29.698 29.700 0.145 0.000 0.843 82 E HN 0.676 nan 8.360 nan 0.000 0.530 83 Q N -0.496 119.553 119.800 0.415 0.000 2.319 83 Q HA -0.009 4.329 4.340 -0.003 0.000 0.202 83 Q C 0.741 176.975 176.000 0.390 0.000 0.896 83 Q CA -0.097 55.918 55.803 0.354 0.000 0.942 83 Q CB -0.059 28.967 28.738 0.481 0.000 1.083 83 Q HN 0.458 nan 8.270 nan 0.000 0.510 84 Y N 0.999 121.578 120.300 0.465 0.000 1.967 84 Y HA -0.379 4.170 4.550 -0.003 0.000 0.260 84 Y C 1.347 177.273 175.900 0.043 0.000 1.181 84 Y CA 2.154 60.486 58.100 0.387 0.000 1.097 84 Y CB -0.438 38.132 38.460 0.183 0.000 0.934 84 Y HN 0.096 nan 8.280 nan 0.000 0.492 85 Y N 0.076 120.577 120.300 0.335 0.000 2.680 85 Y HA -0.066 4.482 4.550 -0.003 0.000 0.303 85 Y C 2.470 178.327 175.900 -0.072 0.000 1.166 85 Y CA 1.048 59.207 58.100 0.099 0.000 1.344 85 Y CB -0.330 38.172 38.460 0.070 0.000 1.002 85 Y HN 0.177 nan 8.280 nan 0.000 0.537 86 R N -0.705 119.737 120.500 -0.096 0.000 2.112 86 R HA 0.006 4.344 4.340 -0.003 0.000 0.216 86 R C 0.824 176.807 176.300 -0.528 0.000 1.080 86 R CA 1.058 56.932 56.100 -0.376 0.000 0.996 86 R CB -0.111 29.810 30.300 -0.632 0.000 0.902 86 R HN 0.338 nan 8.270 nan 0.000 0.449 87 F N -0.936 118.895 119.950 -0.198 0.000 2.704 87 F HA 0.108 4.633 4.527 -0.003 0.000 0.304 87 F C 2.035 177.445 175.800 -0.651 0.000 1.094 87 F CA -0.233 57.594 58.000 -0.288 0.000 1.275 87 F CB -0.085 38.642 39.000 -0.455 0.000 1.073 87 F HN 0.146 nan 8.300 nan 0.000 0.586 88 H N 2.004 120.545 119.070 -0.881 0.000 2.400 88 H HA -0.220 4.334 4.556 -0.003 0.000 0.295 88 H C 1.259 175.791 175.328 -1.327 0.000 1.118 88 H CA 2.285 57.275 56.048 -1.763 0.000 1.256 88 H CB -0.002 29.141 29.762 -1.032 0.000 1.365 88 H HN 0.394 nan 8.280 nan 0.000 0.502 89 E N -0.686 119.039 120.200 -0.791 0.000 2.409 89 E HA -0.150 4.198 4.350 -0.003 0.000 0.198 89 E C 1.785 178.043 176.600 -0.570 0.000 1.024 89 E CA 0.509 56.545 56.400 -0.607 0.000 0.861 89 E CB -0.075 29.454 29.700 -0.284 0.000 0.788 89 E HN 0.704 nan 8.360 nan 0.000 0.521 90 H N -0.720 117.942 119.070 -0.679 0.000 2.428 90 H HA -0.089 4.465 4.556 -0.003 0.000 0.296 90 H C 1.108 176.315 175.328 -0.201 0.000 1.062 90 H CA 1.499 57.331 56.048 -0.360 0.000 1.350 90 H CB 0.132 29.774 29.762 -0.200 0.000 1.403 90 H HN 0.390 nan 8.280 nan 0.000 0.533 91 W N -0.189 121.127 121.300 0.028 0.000 2.846 91 W HA 0.372 5.030 4.660 -0.003 0.000 0.391 91 W C 1.428 177.944 176.519 -0.005 0.000 1.011 91 W CA -0.548 56.831 57.345 0.055 0.000 1.832 91 W CB -0.348 29.188 29.460 0.126 0.000 1.151 91 W HN 0.077 nan 8.180 nan 0.000 0.582 92 R N 1.258 121.638 120.500 -0.201 0.000 2.094 92 R HA -0.259 4.079 4.340 -0.003 0.000 0.239 92 R C 1.994 178.367 176.300 0.122 0.000 1.137 92 R CA 2.312 58.322 56.100 -0.150 0.000 0.943 92 R CB -1.051 29.098 30.300 -0.251 0.000 0.850 92 R HN 0.072 nan 8.270 nan 0.000 0.433 93 F N 0.833 120.799 119.950 0.026 0.000 2.095 93 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 93 F C 2.112 177.995 175.800 0.138 0.000 1.104 93 F CA 1.870 59.915 58.000 0.074 0.000 1.232 93 F CB -0.711 38.315 39.000 0.043 0.000 0.987 93 F HN -0.067 nan 8.300 nan 0.000 0.475 94 V N 0.548 120.434 119.914 -0.048 0.000 2.548 94 V HA -0.184 3.934 4.120 -0.003 0.000 0.249 94 V C 2.288 178.392 176.094 0.016 0.000 1.055 94 V CA 1.661 63.885 62.300 -0.127 0.000 1.065 94 V CB -0.340 31.558 31.823 0.126 0.000 0.681 94 V HN 0.510 nan 8.190 nan 0.000 0.462 95 L N -0.447 120.881 121.223 0.175 0.000 2.056 95 L HA -0.209 4.129 4.340 -0.003 0.000 0.207 95 L C 2.695 179.685 176.870 0.200 0.000 1.078 95 L CA 1.927 56.924 54.840 0.262 0.000 0.749 95 L CB -0.237 42.079 42.059 0.428 0.000 0.901 95 L HN 0.430 nan 8.230 nan 0.000 0.433 96 Q N -0.920 118.961 119.800 0.134 0.000 2.119 96 Q HA -0.179 4.159 4.340 -0.003 0.000 0.201 96 Q C 2.222 178.285 176.000 0.106 0.000 0.972 96 Q CA 0.879 56.758 55.803 0.127 0.000 0.847 96 Q CB -0.055 28.742 28.738 0.099 0.000 0.903 96 Q HN 0.396 nan 8.270 nan 0.000 0.433 97 R N 0.748 121.229 120.500 -0.032 0.000 2.075 97 R HA -0.046 4.292 4.340 -0.003 0.000 0.232 97 R C 2.296 178.707 176.300 0.185 0.000 1.126 97 R CA 0.924 57.053 56.100 0.048 0.000 0.963 97 R CB -0.632 29.535 30.300 -0.223 0.000 0.858 97 R HN 0.313 nan 8.270 nan 0.000 0.435 98 L N 0.336 121.650 121.223 0.153 0.000 2.083 98 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 98 L C 2.488 179.515 176.870 0.262 0.000 1.083 98 L CA 0.869 55.851 54.840 0.237 0.000 0.752 98 L CB -0.479 41.730 42.059 0.251 0.000 0.899 98 L HN -0.056 nan 8.230 nan 0.000 0.433 99 V N -0.139 119.922 119.914 0.245 0.000 2.295 99 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 99 V C 2.277 178.522 176.094 0.252 0.000 1.049 99 V CA 2.054 64.502 62.300 0.247 0.000 1.024 99 V CB -0.649 31.327 31.823 0.255 0.000 0.648 99 V HN 0.432 nan 8.190 nan 0.000 0.447 100 F N 0.904 120.934 119.950 0.132 0.000 2.095 100 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 100 F C 1.987 177.917 175.800 0.217 0.000 1.104 100 F CA 1.748 59.820 58.000 0.120 0.000 1.232 100 F CB -0.731 38.304 39.000 0.058 0.000 0.987 100 F HN 0.067 nan 8.300 nan 0.000 0.475 101 L N 0.300 121.314 121.223 -0.347 0.000 2.046 101 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 101 L C 2.904 179.846 176.870 0.120 0.000 1.077 101 L CA 1.250 55.910 54.840 -0.299 0.000 0.747 101 L CB -1.386 40.656 42.059 -0.028 0.000 0.896 101 L HN 0.302 nan 8.230 nan 0.000 0.432 102 A N 0.159 123.102 122.820 0.204 0.000 1.877 102 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 102 A C 2.540 180.168 177.584 0.074 0.000 1.186 102 A CA 1.865 53.911 52.037 0.015 0.000 0.620 102 A CB -0.777 18.171 19.000 -0.087 0.000 0.822 102 A HN 0.401 nan 8.150 nan 0.000 0.443 103 A N -1.383 121.527 122.820 0.149 0.000 1.933 103 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 103 A C 2.024 179.782 177.584 0.290 0.000 1.175 103 A CA 1.647 53.816 52.037 0.219 0.000 0.628 103 A CB -0.672 18.480 19.000 0.254 0.000 0.814 103 A HN 0.580 nan 8.150 nan 0.000 0.444 104 F N 0.239 120.206 119.950 0.029 0.000 2.102 104 F HA -0.107 4.418 4.527 -0.003 0.000 0.298 104 F C 2.379 178.211 175.800 0.052 0.000 1.105 104 F CA 1.414 59.435 58.000 0.035 0.000 1.239 104 F CB -0.769 38.126 39.000 -0.176 0.000 0.991 104 F HN 0.076 nan 8.300 nan 0.000 0.474 105 V N -0.534 119.407 119.914 0.046 0.000 2.343 105 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 105 V C 2.327 178.400 176.094 -0.035 0.000 1.051 105 V CA 1.864 64.126 62.300 -0.063 0.000 1.036 105 V CB -0.386 31.460 31.823 0.040 0.000 0.654 105 V HN 0.190 nan 8.190 nan 0.000 0.451 106 V N -0.930 119.002 119.914 0.029 0.000 2.427 106 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 106 V C 2.148 178.249 176.094 0.011 0.000 1.051 106 V CA 2.410 64.721 62.300 0.018 0.000 1.048 106 V CB -0.759 31.096 31.823 0.054 0.000 0.666 106 V HN 0.768 nan 8.190 nan 0.000 0.456 107 Y N -0.193 120.094 120.300 -0.021 0.000 2.242 107 Y HA -0.169 4.379 4.550 -0.003 0.000 0.291 107 Y C 2.161 177.987 175.900 -0.124 0.000 1.137 107 Y CA 1.298 59.342 58.100 -0.092 0.000 1.181 107 Y CB -0.055 38.357 38.460 -0.079 0.000 0.989 107 Y HN 0.130 nan 8.280 nan 0.000 0.527 108 L N 0.806 121.978 121.223 -0.086 0.000 2.083 108 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 108 L C 2.456 179.176 176.870 -0.251 0.000 1.083 108 L CA 2.104 56.819 54.840 -0.208 0.000 0.752 108 L CB -1.093 40.791 42.059 -0.292 0.000 0.899 108 L HN 0.416 nan 8.230 nan 0.000 0.433 109 E N -1.405 118.675 120.200 -0.200 0.000 2.086 109 E HA -0.132 4.216 4.350 -0.003 0.000 0.190 109 E C 1.638 178.128 176.600 -0.183 0.000 0.975 109 E CA 1.433 57.735 56.400 -0.163 0.000 0.813 109 E CB 0.226 29.861 29.700 -0.109 0.000 0.768 109 E HN 0.534 nan 8.360 nan 0.000 0.457 110 T N -3.155 111.270 114.554 -0.214 0.000 2.985 110 T HA 0.186 4.534 4.350 -0.003 0.000 0.254 110 T C 0.162 174.674 174.700 -0.313 0.000 1.021 110 T CA 0.216 62.196 62.100 -0.199 0.000 0.957 110 T CB 0.184 68.984 68.868 -0.114 0.000 1.047 110 T HN 0.233 nan 8.240 nan 0.000 0.511 111 E N 0.735 120.560 120.200 -0.625 0.000 2.637 111 E HA -0.166 4.182 4.350 -0.003 0.000 0.265 111 E C -0.120 176.157 176.600 -0.538 0.000 1.073 111 E CA 0.766 56.495 56.400 -1.118 0.000 0.778 111 E CB -2.077 27.221 29.700 -0.671 0.000 1.362 111 E HN 0.614 nan 8.360 nan 0.000 0.413 112 T N -0.409 114.008 114.554 -0.227 0.000 2.888 112 T HA 0.594 4.942 4.350 -0.003 0.000 0.288 112 T C -1.324 173.556 174.700 0.299 0.000 1.063 112 T CA -0.862 61.300 62.100 0.103 0.000 1.010 112 T CB 1.429 70.346 68.868 0.083 0.000 1.214 112 T HN 0.132 nan 8.240 nan 0.000 0.533 113 L N 3.785 125.299 121.223 0.485 0.000 2.255 113 L HA 0.600 4.938 4.340 -0.003 0.000 0.289 113 L C 0.095 177.155 176.870 0.315 0.000 1.046 113 L CA -0.363 54.784 54.840 0.511 0.000 0.816 113 L CB 0.612 42.975 42.059 0.507 0.000 1.197 113 L HN 0.500 nan 8.230 nan 0.000 0.427 114 V N 5.993 126.076 119.914 0.281 0.000 2.788 114 V HA 0.070 4.189 4.120 -0.003 0.000 0.307 114 V C 0.668 176.917 176.094 0.259 0.000 1.069 114 V CA 0.275 62.704 62.300 0.215 0.000 1.173 114 V CB 0.653 32.590 31.823 0.190 0.000 0.925 114 V HN 0.995 nan 8.190 nan 0.000 0.492 115 T N 6.920 121.561 114.554 0.145 0.000 2.868 115 T HA 0.185 4.533 4.350 -0.003 0.000 0.292 115 T C 1.162 175.830 174.700 -0.053 0.000 1.028 115 T CA 0.051 62.186 62.100 0.058 0.000 1.059 115 T CB 0.843 69.712 68.868 0.001 0.000 0.991 115 T HN 0.795 nan 8.240 nan 0.000 0.531 116 R N 1.029 121.287 120.500 -0.403 0.000 2.105 116 R HA -0.144 4.194 4.340 -0.003 0.000 0.239 116 R C 2.321 178.500 176.300 -0.202 0.000 1.135 116 R CA 2.030 57.757 56.100 -0.621 0.000 0.967 116 R CB -0.034 29.744 30.300 -0.872 0.000 0.861 116 R HN 0.864 nan 8.270 nan 0.000 0.442 117 E N -0.860 119.260 120.200 -0.134 0.000 2.299 117 E HA -0.047 4.301 4.350 -0.003 0.000 0.193 117 E C 1.649 178.227 176.600 -0.037 0.000 0.998 117 E CA 0.777 57.138 56.400 -0.066 0.000 0.851 117 E CB -0.032 29.635 29.700 -0.055 0.000 0.795 117 E HN 0.353 nan 8.360 nan 0.000 0.492 118 A N 1.439 124.244 122.820 -0.026 0.000 1.968 118 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 118 A C 2.404 179.979 177.584 -0.014 0.000 1.169 118 A CA 1.075 53.104 52.037 -0.014 0.000 0.638 118 A CB -0.533 18.471 19.000 0.007 0.000 0.812 118 A HN 0.185 nan 8.150 nan 0.000 0.446 119 V N -0.570 119.357 119.914 0.021 0.000 2.358 119 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 119 V C 2.693 178.795 176.094 0.013 0.000 1.047 119 V CA 2.395 64.717 62.300 0.038 0.000 1.035 119 V CB -1.225 30.689 31.823 0.153 0.000 0.658 119 V HN 0.567 nan 8.190 nan 0.000 0.452 120 T N -0.137 114.427 114.554 0.017 0.000 2.699 120 T HA -0.235 4.113 4.350 -0.003 0.000 0.268 120 T C 1.810 176.502 174.700 -0.014 0.000 1.036 120 T CA 1.959 64.067 62.100 0.013 0.000 1.147 120 T CB -0.235 68.628 68.868 -0.008 0.000 0.862 120 T HN 0.640 nan 8.240 nan 0.000 0.446 121 E N 0.234 120.414 120.200 -0.034 0.000 2.106 121 E HA -0.019 4.329 4.350 -0.003 0.000 0.192 121 E C 2.212 178.771 176.600 -0.068 0.000 0.984 121 E CA 0.806 57.179 56.400 -0.046 0.000 0.806 121 E CB -0.194 29.479 29.700 -0.045 0.000 0.750 121 E HN 0.494 nan 8.360 nan 0.000 0.458 122 I N 1.057 121.562 120.570 -0.108 0.000 2.252 122 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 122 I C 2.102 178.121 176.117 -0.164 0.000 1.102 122 I CA 1.054 62.229 61.300 -0.208 0.000 1.385 122 I CB -0.096 37.680 38.000 -0.373 0.000 1.064 122 I HN 0.096 nan 8.210 nan 0.000 0.414 123 L N 0.447 121.624 121.223 -0.077 0.000 2.599 123 L HA 0.145 4.483 4.340 -0.003 0.000 0.230 123 L C 1.627 178.506 176.870 0.015 0.000 1.141 123 L CA 0.536 55.391 54.840 0.024 0.000 0.877 123 L CB -0.610 41.500 42.059 0.086 0.000 1.009 123 L HN 0.514 nan 8.230 nan 0.000 0.447 124 G N 1.137 109.928 108.800 -0.015 0.000 2.166 124 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.260 124 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.260 124 G C 0.382 175.266 174.900 -0.026 0.000 0.986 124 G CA 0.666 45.750 45.100 -0.027 0.000 0.683 124 G HN 0.396 nan 8.290 nan 0.000 0.527 125 I N -0.479 120.093 120.570 0.004 0.000 3.276 125 I HA 0.580 4.748 4.170 -0.003 0.000 0.306 125 I C 0.355 176.457 176.117 -0.024 0.000 1.060 125 I CA -0.797 60.524 61.300 0.036 0.000 1.133 125 I CB 0.769 38.857 38.000 0.147 0.000 1.473 125 I HN 0.062 nan 8.210 nan 0.000 0.649 126 E N 3.673 123.823 120.200 -0.082 0.000 2.231 126 E HA 0.391 4.739 4.350 -0.003 0.000 0.277 126 E C -2.386 174.053 176.600 -0.268 0.000 0.999 126 E CA -1.695 54.584 56.400 -0.201 0.000 0.827 126 E CB 0.957 30.476 29.700 -0.301 0.000 1.101 126 E HN 0.284 nan 8.360 nan 0.000 0.393 127 P HA -0.022 nan 4.420 nan 0.000 0.270 127 P C -0.052 177.250 177.300 0.004 0.000 1.223 127 P CA -0.018 63.042 63.100 -0.067 0.000 0.785 127 P CB 0.534 32.213 31.700 -0.035 0.000 0.923 128 D N 1.010 121.488 120.400 0.129 0.000 2.417 128 D HA -0.116 4.522 4.640 -0.003 0.000 0.240 128 D C 0.269 176.694 176.300 0.207 0.000 1.062 128 D CA 1.046 55.222 54.000 0.292 0.000 0.959 128 D CB -0.189 40.670 40.800 0.099 0.000 0.877 128 D HN 0.059 nan 8.370 nan 0.000 0.528 129 R N -0.004 120.604 120.500 0.180 0.000 2.568 129 R HA 0.108 4.446 4.340 -0.003 0.000 0.232 129 R C -0.491 175.866 176.300 0.095 0.000 1.412 129 R CA -0.008 56.163 56.100 0.120 0.000 1.492 129 R CB 0.140 30.467 30.300 0.046 0.000 1.441 129 R HN 0.140 nan 8.270 nan 0.000 0.768 130 E N 1.094 121.376 120.200 0.136 0.000 2.933 130 E HA 0.088 4.436 4.350 -0.003 0.000 0.175 130 E C -1.079 175.555 176.600 0.056 0.000 0.932 130 E CA -0.119 56.308 56.400 0.045 0.000 1.340 130 E CB 0.399 30.084 29.700 -0.024 0.000 1.025 130 E HN 0.171 nan 8.360 nan 0.000 0.461 131 K N -0.087 120.418 120.400 0.175 0.000 5.510 131 K HA -0.190 4.128 4.320 -0.003 0.000 0.595 131 K C -0.001 176.679 176.600 0.133 0.000 1.631 131 K CA 0.931 57.337 56.287 0.197 0.000 1.368 131 K CB -0.809 31.749 32.500 0.097 0.000 1.839 131 K HN 0.537 nan 8.250 nan 0.000 0.296 132 G N 2.196 111.133 108.800 0.227 0.000 2.403 132 G HA2 0.137 4.095 3.960 -0.003 0.000 0.223 132 G HA3 0.137 4.095 3.960 -0.003 0.000 0.223 132 G C -1.790 173.220 174.900 0.183 0.000 1.287 132 G CA -0.888 44.278 45.100 0.109 0.000 0.982 132 G HN 0.321 nan 8.290 nan 0.000 0.471 133 F N 2.401 122.330 119.950 -0.035 0.000 2.472 133 F HA 0.679 5.204 4.527 -0.003 0.000 0.364 133 F C 0.593 176.329 175.800 -0.106 0.000 1.090 133 F CA 0.116 58.169 58.000 0.089 0.000 1.188 133 F CB 0.555 39.582 39.000 0.046 0.000 1.105 133 F HN 0.454 nan 8.300 nan 0.000 0.536 134 H N 3.886 122.770 119.070 -0.311 0.000 2.710 134 H HA 0.459 5.013 4.556 -0.003 0.000 0.361 134 H C -0.888 174.395 175.328 -0.075 0.000 1.175 134 H CA -0.901 55.029 56.048 -0.197 0.000 1.206 134 H CB 1.610 31.198 29.762 -0.289 0.000 1.750 134 H HN 0.530 nan 8.280 nan 0.000 0.553 135 L N 2.353 123.671 121.223 0.157 0.000 2.287 135 L HA 0.215 4.553 4.340 -0.003 0.000 0.280 135 L C -0.460 176.519 176.870 0.183 0.000 1.055 135 L CA -0.716 54.246 54.840 0.203 0.000 0.863 135 L CB 0.054 42.219 42.059 0.176 0.000 1.245 135 L HN 0.721 nan 8.230 nan 0.000 0.432 136 D N 2.588 123.124 120.400 0.227 0.000 2.478 136 D HA -0.087 4.551 4.640 -0.003 0.000 0.234 136 D C 1.052 177.483 176.300 0.218 0.000 1.154 136 D CA 0.013 54.145 54.000 0.220 0.000 0.874 136 D CB 1.416 42.383 40.800 0.279 0.000 1.198 136 D HN 0.303 nan 8.370 nan 0.000 0.455 137 V N 2.717 122.730 119.914 0.166 0.000 2.453 137 V HA -0.153 3.965 4.120 -0.003 0.000 0.247 137 V C 2.067 178.300 176.094 0.231 0.000 1.048 137 V CA 1.850 64.257 62.300 0.178 0.000 1.049 137 V CB -0.710 31.172 31.823 0.098 0.000 0.672 137 V HN 0.688 nan 8.190 nan 0.000 0.457 138 E N -0.338 119.981 120.200 0.199 0.000 2.208 138 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 138 E C 1.442 178.183 176.600 0.234 0.000 0.988 138 E CA 1.051 57.571 56.400 0.199 0.000 0.828 138 E CB -0.379 29.419 29.700 0.164 0.000 0.763 138 E HN 0.535 nan 8.360 nan 0.000 0.478 139 D N 0.326 120.893 120.400 0.279 0.000 2.194 139 D HA -0.098 4.540 4.640 -0.003 0.000 0.204 139 D C 1.746 178.220 176.300 0.290 0.000 0.964 139 D CA 0.595 54.771 54.000 0.293 0.000 0.846 139 D CB -0.340 40.678 40.800 0.363 0.000 0.962 139 D HN 0.205 nan 8.370 nan 0.000 0.490 140 Y N 1.739 122.150 120.300 0.186 0.000 2.114 140 Y HA -0.129 4.420 4.550 -0.003 0.000 0.284 140 Y C 2.128 178.137 175.900 0.181 0.000 1.143 140 Y CA 1.343 59.543 58.100 0.168 0.000 1.135 140 Y CB -0.553 37.983 38.460 0.128 0.000 0.980 140 Y HN -0.130 nan 8.280 nan 0.000 0.499 141 L N -0.741 120.547 121.223 0.108 0.000 2.127 141 L HA -0.243 4.095 4.340 -0.003 0.000 0.211 141 L C 2.502 179.479 176.870 0.178 0.000 1.089 141 L CA 1.508 56.418 54.840 0.117 0.000 0.757 141 L CB -0.705 41.519 42.059 0.274 0.000 0.899 141 L HN 0.198 nan 8.230 nan 0.000 0.434 142 S N -0.044 115.741 115.700 0.141 0.000 2.368 142 S HA -0.103 4.365 4.470 -0.003 0.000 0.224 142 S C 2.023 176.662 174.600 0.066 0.000 1.029 142 S CA 1.185 59.446 58.200 0.101 0.000 0.988 142 S CB -0.415 62.858 63.200 0.121 0.000 0.838 142 S HN 0.608 nan 8.310 nan 0.000 0.462 143 G N 1.175 110.021 108.800 0.077 0.000 2.418 143 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.217 143 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.217 143 G C 1.425 176.373 174.900 0.081 0.000 1.158 143 G CA 0.953 46.119 45.100 0.110 0.000 0.771 143 G HN 0.424 nan 8.290 nan 0.000 0.545 144 V N 0.870 120.770 119.914 -0.024 0.000 2.490 144 V HA -0.097 4.021 4.120 -0.003 0.000 0.250 144 V C 2.869 179.009 176.094 0.077 0.000 1.061 144 V CA 1.231 63.541 62.300 0.018 0.000 1.064 144 V CB -0.326 31.458 31.823 -0.065 0.000 0.670 144 V HN 0.339 nan 8.190 nan 0.000 0.461 145 L N -0.759 120.486 121.223 0.037 0.000 2.093 145 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 145 L C 2.327 179.137 176.870 -0.100 0.000 1.085 145 L CA 1.549 56.347 54.840 -0.071 0.000 0.755 145 L CB -0.426 41.536 42.059 -0.161 0.000 0.904 145 L HN 0.269 nan 8.230 nan 0.000 0.435 146 I N -0.506 119.987 120.570 -0.128 0.000 2.286 146 I HA -0.319 3.849 4.170 -0.003 0.000 0.248 146 I C 2.515 178.394 176.117 -0.396 0.000 1.115 146 I CA 1.022 62.124 61.300 -0.329 0.000 1.392 146 I CB -0.199 37.522 38.000 -0.464 0.000 1.065 146 I HN 0.282 nan 8.210 nan 0.000 0.418 147 L N 1.007 122.178 121.223 -0.087 0.000 1.989 147 L HA -0.263 4.075 4.340 -0.003 0.000 0.211 147 L C 2.841 179.689 176.870 -0.036 0.000 1.071 147 L CA 2.109 56.999 54.840 0.083 0.000 0.749 147 L CB -0.524 41.671 42.059 0.228 0.000 0.890 147 L HN 0.276 nan 8.230 nan 0.000 0.431 148 A N -0.444 122.369 122.820 -0.011 0.000 1.903 148 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 148 A C 2.348 179.893 177.584 -0.065 0.000 1.191 148 A CA 2.414 54.443 52.037 -0.015 0.000 0.638 148 A CB -0.876 18.119 19.000 -0.008 0.000 0.823 148 A HN 0.605 nan 8.150 nan 0.000 0.451 149 S N -0.595 115.041 115.700 -0.107 0.000 2.368 149 S HA -0.165 4.303 4.470 -0.003 0.000 0.225 149 S C 1.916 176.446 174.600 -0.117 0.000 1.030 149 S CA 1.544 59.680 58.200 -0.106 0.000 0.999 149 S CB -0.302 62.824 63.200 -0.123 0.000 0.844 149 S HN 0.699 nan 8.310 nan 0.000 0.459 150 E N 1.170 121.259 120.200 -0.185 0.000 2.077 150 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 150 E C 1.766 178.343 176.600 -0.038 0.000 0.989 150 E CA 0.738 57.039 56.400 -0.165 0.000 0.800 150 E CB -0.323 29.167 29.700 -0.350 0.000 0.746 150 E HN 0.223 nan 8.360 nan 0.000 0.452 151 L N 0.267 121.454 121.223 -0.061 0.000 2.093 151 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 151 L C 2.307 179.193 176.870 0.028 0.000 1.085 151 L CA 1.552 56.388 54.840 -0.007 0.000 0.755 151 L CB -0.905 41.100 42.059 -0.090 0.000 0.904 151 L HN 0.070 nan 8.230 nan 0.000 0.435 152 S N -0.836 114.856 115.700 -0.013 0.000 2.368 152 S HA -0.221 4.247 4.470 -0.003 0.000 0.225 152 S C 2.091 176.689 174.600 -0.003 0.000 1.030 152 S CA 1.215 59.392 58.200 -0.038 0.000 0.999 152 S CB -0.318 62.805 63.200 -0.127 0.000 0.844 152 S HN 0.385 nan 8.310 nan 0.000 0.459 153 R N 0.895 121.406 120.500 0.018 0.000 2.096 153 R HA 0.038 4.376 4.340 -0.003 0.000 0.235 153 R C 2.303 178.717 176.300 0.190 0.000 1.127 153 R CA 0.925 57.054 56.100 0.049 0.000 0.968 153 R CB -0.372 29.910 30.300 -0.031 0.000 0.861 153 R HN 0.365 nan 8.270 nan 0.000 0.440 154 L N 0.920 122.324 121.223 0.302 0.000 2.083 154 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 154 L C 2.478 179.476 176.870 0.214 0.000 1.083 154 L CA 1.915 56.958 54.840 0.339 0.000 0.752 154 L CB -0.402 41.809 42.059 0.253 0.000 0.899 154 L HN 0.402 nan 8.230 nan 0.000 0.433 155 S N -1.288 114.491 115.700 0.132 0.000 2.382 155 S HA -0.151 4.317 4.470 -0.003 0.000 0.228 155 S C 1.807 176.453 174.600 0.078 0.000 1.027 155 S CA 1.303 59.558 58.200 0.091 0.000 0.991 155 S CB -0.753 62.487 63.200 0.067 0.000 0.823 155 S HN 0.243 nan 8.310 nan 0.000 0.469 156 V N 3.166 123.127 119.914 0.078 0.000 2.307 156 V HA -0.124 3.994 4.120 -0.003 0.000 0.245 156 V C 2.535 178.672 176.094 0.072 0.000 1.045 156 V CA 1.919 64.250 62.300 0.053 0.000 1.024 156 V CB -0.960 30.887 31.823 0.040 0.000 0.651 156 V HN 0.514 nan 8.190 nan 0.000 0.449 157 N N -0.054 118.731 118.700 0.141 0.000 2.289 157 N HA -0.135 4.603 4.740 -0.003 0.000 0.184 157 N C 2.115 177.719 175.510 0.157 0.000 1.016 157 N CA 1.589 54.734 53.050 0.159 0.000 0.872 157 N CB -0.337 38.321 38.487 0.285 0.000 0.973 157 N HN 0.451 nan 8.380 nan 0.000 0.433 158 S N 0.458 116.311 115.700 0.255 0.000 2.368 158 S HA -0.069 4.399 4.470 -0.003 0.000 0.225 158 S C 2.063 176.688 174.600 0.041 0.000 1.030 158 S CA 0.938 59.359 58.200 0.369 0.000 0.999 158 S CB -0.208 63.158 63.200 0.277 0.000 0.844 158 S HN 0.059 nan 8.310 nan 0.000 0.459 159 V N 1.475 121.327 119.914 -0.104 0.000 2.343 159 V HA -0.139 3.979 4.120 -0.003 0.000 0.247 159 V C 2.651 178.598 176.094 -0.245 0.000 1.051 159 V CA 2.282 64.358 62.300 -0.374 0.000 1.036 159 V CB -1.431 30.221 31.823 -0.285 0.000 0.654 159 V HN 0.558 nan 8.190 nan 0.000 0.451 160 T N 0.554 115.052 114.554 -0.093 0.000 2.803 160 T HA -0.153 4.195 4.350 -0.003 0.000 0.269 160 T C 1.796 176.457 174.700 -0.066 0.000 1.052 160 T CA 1.544 63.615 62.100 -0.048 0.000 1.136 160 T CB -0.356 68.504 68.868 -0.014 0.000 0.864 160 T HN 0.569 nan 8.240 nan 0.000 0.467 161 A N 0.220 122.973 122.820 -0.111 0.000 2.238 161 A HA 0.509 4.827 4.320 -0.003 0.000 0.208 161 A C 1.912 179.436 177.584 -0.101 0.000 1.177 161 A CA 0.823 52.750 52.037 -0.184 0.000 0.804 161 A CB -0.691 18.025 19.000 -0.473 0.000 0.823 161 A HN 0.736 nan 8.150 nan 0.000 0.482 162 G N -0.694 108.076 108.800 -0.050 0.000 2.141 162 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.242 162 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.242 162 G C -0.188 174.820 174.900 0.181 0.000 0.982 162 G CA 0.246 45.426 45.100 0.133 0.000 0.662 162 G HN 0.576 nan 8.290 nan 0.000 0.527 163 D N -0.174 120.232 120.400 0.010 0.000 2.427 163 D HA 0.528 5.167 4.640 -0.003 0.000 0.226 163 D C 0.542 176.809 176.300 -0.055 0.000 1.076 163 D CA -0.803 53.279 54.000 0.136 0.000 0.849 163 D CB 0.303 41.303 40.800 0.333 0.000 1.052 163 D HN 0.186 nan 8.370 nan 0.000 0.515 164 Y N 1.658 122.013 120.300 0.092 0.000 2.468 164 Y HA 0.140 4.688 4.550 -0.003 0.000 0.268 164 Y C 2.109 178.066 175.900 0.095 0.000 1.177 164 Y CA -0.196 57.960 58.100 0.093 0.000 1.265 164 Y CB 0.457 38.971 38.460 0.089 0.000 1.103 164 Y HN 0.300 nan 8.280 nan 0.000 0.522 165 S N -0.231 115.554 115.700 0.143 0.000 2.517 165 S HA -0.011 4.457 4.470 -0.003 0.000 0.228 165 S C 2.200 176.736 174.600 -0.108 0.000 1.060 165 S CA 0.244 58.470 58.200 0.043 0.000 0.937 165 S CB 0.015 63.191 63.200 -0.040 0.000 0.840 165 S HN 0.395 nan 8.310 nan 0.000 0.546 166 R N 1.450 121.836 120.500 -0.189 0.000 2.134 166 R HA -0.097 4.241 4.340 -0.003 0.000 0.248 166 R C -1.113 175.180 176.300 -0.012 0.000 1.143 166 R CA 2.317 58.282 56.100 -0.225 0.000 0.957 166 R CB -1.260 28.894 30.300 -0.243 0.000 0.867 166 R HN 0.372 nan 8.270 nan 0.000 0.441 167 P HA -0.166 nan 4.420 nan 0.000 0.218 167 P C 0.856 178.259 177.300 0.173 0.000 1.148 167 P CA 1.038 64.198 63.100 0.100 0.000 0.822 167 P CB 0.002 31.746 31.700 0.074 0.000 0.784 168 L N -1.920 119.443 121.223 0.233 0.000 2.217 168 L HA -0.113 4.225 4.340 -0.003 0.000 0.211 168 L C 2.210 179.285 176.870 0.342 0.000 1.107 168 L CA 1.915 56.935 54.840 0.301 0.000 0.783 168 L CB -1.970 40.298 42.059 0.348 0.000 0.919 168 L HN 0.134 nan 8.230 nan 0.000 0.442 169 H N -0.341 118.806 119.070 0.129 0.000 2.333 169 H HA 0.012 4.566 4.556 -0.003 0.000 0.302 169 H C 2.368 177.828 175.328 0.219 0.000 1.075 169 H CA 1.070 57.204 56.048 0.143 0.000 1.348 169 H CB -0.180 29.636 29.762 0.090 0.000 1.393 169 H HN 0.130 nan 8.280 nan 0.000 0.509 170 I N -0.449 120.327 120.570 0.343 0.000 2.163 170 I HA -0.324 3.844 4.170 -0.003 0.000 0.243 170 I C 2.597 178.863 176.117 0.248 0.000 1.085 170 I CA 1.526 62.991 61.300 0.275 0.000 1.347 170 I CB -0.370 37.731 38.000 0.168 0.000 1.044 170 I HN 0.219 nan 8.210 nan 0.000 0.408 171 S N 0.325 116.145 115.700 0.201 0.000 2.359 171 S HA -0.248 4.220 4.470 -0.003 0.000 0.223 171 S C 2.094 176.793 174.600 0.164 0.000 1.039 171 S CA 2.543 60.838 58.200 0.158 0.000 1.042 171 S CB -0.445 62.847 63.200 0.153 0.000 0.915 171 S HN 0.447 nan 8.310 nan 0.000 0.439 172 T N 1.232 115.897 114.554 0.184 0.000 2.720 172 T HA -0.093 4.256 4.350 -0.003 0.000 0.268 172 T C 1.374 176.186 174.700 0.187 0.000 1.037 172 T CA 1.606 63.800 62.100 0.157 0.000 1.144 172 T CB -0.601 68.346 68.868 0.132 0.000 0.864 172 T HN 0.506 nan 8.240 nan 0.000 0.444 173 F N 1.477 121.489 119.950 0.103 0.000 2.102 173 F HA 0.001 4.526 4.527 -0.003 0.000 0.298 173 F C 1.986 177.823 175.800 0.062 0.000 1.105 173 F CA 0.995 59.058 58.000 0.104 0.000 1.239 173 F CB -0.350 38.746 39.000 0.160 0.000 0.991 173 F HN 0.093 nan 8.300 nan 0.000 0.474 174 I N 0.127 120.775 120.570 0.130 0.000 2.493 174 I HA -0.273 3.895 4.170 -0.003 0.000 0.254 174 I C 1.743 177.858 176.117 -0.003 0.000 1.160 174 I CA 0.779 62.092 61.300 0.021 0.000 1.445 174 I CB -0.588 37.451 38.000 0.066 0.000 1.086 174 I HN 0.196 nan 8.210 nan 0.000 0.433 175 N N 0.936 119.650 118.700 0.024 0.000 2.216 175 N HA -0.128 4.610 4.740 -0.003 0.000 0.183 175 N C 1.658 177.169 175.510 0.002 0.000 1.017 175 N CA 1.055 54.122 53.050 0.028 0.000 0.861 175 N CB -0.085 38.429 38.487 0.045 0.000 0.986 175 N HN 0.464 nan 8.380 nan 0.000 0.428 176 E N 1.016 121.189 120.200 -0.045 0.000 2.031 176 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 176 E C 2.097 178.632 176.600 -0.107 0.000 0.994 176 E CA 0.647 56.998 56.400 -0.081 0.000 0.800 176 E CB -0.207 29.419 29.700 -0.123 0.000 0.752 176 E HN 0.270 nan 8.360 nan 0.000 0.447 177 L N 1.514 122.628 121.223 -0.181 0.000 2.043 177 L HA -0.238 4.101 4.340 -0.003 0.000 0.212 177 L C 2.592 179.539 176.870 0.128 0.000 1.075 177 L CA 1.346 56.134 54.840 -0.086 0.000 0.752 177 L CB -0.609 41.401 42.059 -0.082 0.000 0.891 177 L HN 0.245 nan 8.230 nan 0.000 0.432 178 D N -0.302 120.177 120.400 0.131 0.000 2.144 178 D HA -0.150 4.488 4.640 -0.003 0.000 0.199 178 D C 2.070 178.470 176.300 0.168 0.000 0.984 178 D CA 1.418 55.553 54.000 0.224 0.000 0.834 178 D CB 0.327 41.220 40.800 0.155 0.000 0.955 178 D HN 0.258 nan 8.370 nan 0.000 0.465 179 S N -0.140 115.603 115.700 0.072 0.000 2.356 179 S HA -0.093 4.375 4.470 -0.003 0.000 0.223 179 S C 2.030 176.630 174.600 -0.000 0.000 1.032 179 S CA 1.247 59.469 58.200 0.036 0.000 1.005 179 S CB -0.613 62.590 63.200 0.006 0.000 0.867 179 S HN 0.486 nan 8.310 nan 0.000 0.449 180 G N 0.670 109.436 108.800 -0.057 0.000 2.421 180 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.216 180 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.216 180 G C 1.078 175.847 174.900 -0.219 0.000 1.171 180 G CA 0.486 45.492 45.100 -0.156 0.000 0.775 180 G HN 0.456 nan 8.290 nan 0.000 0.543 181 F N 0.707 120.532 119.950 -0.209 0.000 2.373 181 F HA 0.049 4.574 4.527 -0.003 0.000 0.300 181 F C 2.748 178.276 175.800 -0.452 0.000 1.080 181 F CA 0.969 58.697 58.000 -0.453 0.000 1.417 181 F CB 0.064 38.578 39.000 -0.810 0.000 1.070 181 F HN 0.032 nan 8.300 nan 0.000 0.546 182 R N -0.271 120.208 120.500 -0.035 0.000 2.173 182 R HA 0.098 4.436 4.340 -0.003 0.000 0.208 182 R C 1.627 177.927 176.300 0.002 0.000 1.035 182 R CA 0.426 56.550 56.100 0.040 0.000 1.004 182 R CB -0.045 30.326 30.300 0.119 0.000 0.917 182 R HN 0.293 nan 8.270 nan 0.000 0.462 183 L N 1.278 122.480 121.223 -0.036 0.000 2.627 183 L HA 0.184 4.522 4.340 -0.003 0.000 0.233 183 L C 0.201 177.038 176.870 -0.055 0.000 1.144 183 L CA 0.240 55.057 54.840 -0.038 0.000 0.892 183 L CB -0.078 41.952 42.059 -0.047 0.000 1.039 183 L HN 0.019 nan 8.230 nan 0.000 0.442 184 L N 0.265 121.444 121.223 -0.072 0.000 2.346 184 L HA 0.334 4.672 4.340 -0.003 0.000 0.274 184 L C -0.520 176.334 176.870 -0.027 0.000 1.007 184 L CA -0.581 54.218 54.840 -0.069 0.000 0.818 184 L CB 1.805 43.791 42.059 -0.121 0.000 1.284 184 L HN 0.049 nan 8.230 nan 0.000 0.424 185 N N 3.926 122.618 118.700 -0.014 0.000 2.918 185 N HA 0.347 5.085 4.740 -0.003 0.000 0.247 185 N C -0.887 174.633 175.510 0.016 0.000 1.117 185 N CA -0.242 52.812 53.050 0.006 0.000 1.005 185 N CB 0.265 38.753 38.487 0.002 0.000 1.297 185 N HN 0.372 nan 8.380 nan 0.000 0.513 186 L N 1.970 123.213 121.223 0.033 0.000 2.361 186 L HA 0.229 4.567 4.340 -0.003 0.000 0.278 186 L C 1.443 178.342 176.870 0.049 0.000 1.113 186 L CA -0.380 54.492 54.840 0.052 0.000 0.849 186 L CB 0.598 42.706 42.059 0.083 0.000 1.155 186 L HN 0.468 nan 8.230 nan 0.000 0.452 187 K N 1.872 122.295 120.400 0.039 0.000 2.387 187 K HA 0.143 4.461 4.320 -0.003 0.000 0.203 187 K C -0.248 176.372 176.600 0.033 0.000 1.030 187 K CA -0.084 56.221 56.287 0.030 0.000 1.099 187 K CB 0.194 32.703 32.500 0.015 0.000 0.863 187 K HN 0.446 nan 8.250 nan 0.000 0.529 188 N N 3.093 121.822 118.700 0.047 0.000 2.420 188 N HA -0.023 4.715 4.740 -0.003 0.000 0.249 188 N C 0.215 175.757 175.510 0.053 0.000 1.033 188 N CA -0.124 52.957 53.050 0.051 0.000 0.944 188 N CB 1.566 40.095 38.487 0.069 0.000 1.113 188 N HN 0.092 nan 8.380 nan 0.000 0.502 189 D N 2.113 122.537 120.400 0.041 0.000 2.170 189 D HA -0.177 4.461 4.640 -0.003 0.000 0.193 189 D C 1.137 177.461 176.300 0.040 0.000 1.004 189 D CA 1.590 55.611 54.000 0.035 0.000 0.860 189 D CB 0.340 41.154 40.800 0.023 0.000 0.931 189 D HN 0.355 nan 8.370 nan 0.000 0.448 190 S N -0.392 115.336 115.700 0.047 0.000 2.356 190 S HA -0.114 4.354 4.470 -0.003 0.000 0.223 190 S C 2.160 176.795 174.600 0.057 0.000 1.032 190 S CA 0.562 58.792 58.200 0.050 0.000 1.005 190 S CB -0.292 62.946 63.200 0.064 0.000 0.867 190 S HN 0.322 nan 8.310 nan 0.000 0.449 191 L N 0.669 121.937 121.223 0.075 0.000 1.994 191 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 191 L C 2.688 179.612 176.870 0.091 0.000 1.071 191 L CA 1.395 56.288 54.840 0.087 0.000 0.745 191 L CB -0.284 41.845 42.059 0.117 0.000 0.892 191 L HN 0.184 nan 8.230 nan 0.000 0.431 192 R N 0.029 120.588 120.500 0.098 0.000 2.096 192 R HA -0.234 4.104 4.340 -0.003 0.000 0.240 192 R C 2.190 178.534 176.300 0.073 0.000 1.139 192 R CA 1.574 57.747 56.100 0.121 0.000 0.952 192 R CB -0.559 29.794 30.300 0.088 0.000 0.854 192 R HN 0.247 nan 8.270 nan 0.000 0.436 193 K N 0.365 120.786 120.400 0.036 0.000 2.020 193 K HA -0.185 4.134 4.320 -0.003 0.000 0.212 193 K C 2.197 178.786 176.600 -0.017 0.000 1.050 193 K CA 1.698 57.985 56.287 0.001 0.000 0.929 193 K CB -0.075 32.426 32.500 0.002 0.000 0.714 193 K HN 0.066 nan 8.250 nan 0.000 0.443 194 R N -0.661 119.836 120.500 -0.004 0.000 2.083 194 R HA -0.192 4.147 4.340 -0.003 0.000 0.237 194 R C 2.429 178.692 176.300 -0.062 0.000 1.137 194 R CA 1.836 57.916 56.100 -0.034 0.000 0.951 194 R CB -0.525 29.758 30.300 -0.027 0.000 0.851 194 R HN 0.352 nan 8.270 nan 0.000 0.434 195 Y N 2.028 122.201 120.300 -0.212 0.000 2.256 195 Y HA -0.247 4.301 4.550 -0.003 0.000 0.288 195 Y C 1.881 177.675 175.900 -0.177 0.000 1.155 195 Y CA 1.380 59.296 58.100 -0.306 0.000 1.203 195 Y CB -0.515 37.781 38.460 -0.274 0.000 0.980 195 Y HN 0.096 nan 8.280 nan 0.000 0.530 196 D N -0.362 119.884 120.400 -0.257 0.000 2.263 196 D HA -0.120 4.518 4.640 -0.003 0.000 0.208 196 D C 2.027 178.188 176.300 -0.231 0.000 0.971 196 D CA 1.309 55.131 54.000 -0.298 0.000 0.867 196 D CB -0.363 40.347 40.800 -0.150 0.000 0.929 196 D HN 0.508 nan 8.370 nan 0.000 0.492 197 G N 0.328 109.030 108.800 -0.163 0.000 2.985 197 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.209 197 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.209 197 G C 1.462 176.323 174.900 -0.066 0.000 1.165 197 G CA -0.110 44.936 45.100 -0.090 0.000 0.776 197 G HN 0.254 nan 8.290 nan 0.000 0.541 198 L N 1.367 122.498 121.223 -0.153 0.000 2.201 198 L HA 0.069 4.407 4.340 -0.003 0.000 0.212 198 L C 2.840 179.657 176.870 -0.087 0.000 1.105 198 L CA 1.816 56.589 54.840 -0.112 0.000 0.775 198 L CB -0.292 41.707 42.059 -0.099 0.000 0.913 198 L HN 0.394 nan 8.230 nan 0.000 0.440 199 K N -1.688 118.641 120.400 -0.118 0.000 2.063 199 K HA -0.291 4.027 4.320 -0.003 0.000 0.208 199 K C 2.221 178.816 176.600 -0.009 0.000 1.048 199 K CA 2.033 58.277 56.287 -0.072 0.000 0.928 199 K CB -1.244 31.202 32.500 -0.089 0.000 0.713 199 K HN 0.351 nan 8.250 nan 0.000 0.442 200 Y N 2.902 123.148 120.300 -0.089 0.000 2.181 200 Y HA -0.203 4.345 4.550 -0.003 0.000 0.288 200 Y C 1.582 177.452 175.900 -0.050 0.000 1.146 200 Y CA 1.721 59.781 58.100 -0.066 0.000 1.164 200 Y CB -0.283 38.135 38.460 -0.070 0.000 0.982 200 Y HN 0.122 nan 8.280 nan 0.000 0.515 201 D N -0.456 119.797 120.400 -0.245 0.000 2.117 201 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 201 D C 2.363 178.539 176.300 -0.206 0.000 0.982 201 D CA 1.679 55.500 54.000 -0.298 0.000 0.828 201 D CB -0.281 40.441 40.800 -0.128 0.000 0.967 201 D HN 0.356 nan 8.370 nan 0.000 0.464 202 V N 0.979 120.822 119.914 -0.119 0.000 2.515 202 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 202 V C 2.342 178.389 176.094 -0.077 0.000 1.058 202 V CA 1.260 63.520 62.300 -0.066 0.000 1.064 202 V CB -0.274 31.532 31.823 -0.029 0.000 0.675 202 V HN 0.047 nan 8.190 nan 0.000 0.461 203 K N 1.241 121.575 120.400 -0.111 0.000 2.062 203 K HA -0.151 4.167 4.320 -0.003 0.000 0.205 203 K C 2.154 178.680 176.600 -0.122 0.000 1.051 203 K CA 1.629 57.861 56.287 -0.091 0.000 0.941 203 K CB -0.368 32.098 32.500 -0.057 0.000 0.719 203 K HN 0.354 nan 8.250 nan 0.000 0.440 204 K N -0.064 120.191 120.400 -0.242 0.000 2.057 204 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 204 K C 1.648 178.184 176.600 -0.106 0.000 1.049 204 K CA 1.504 57.657 56.287 -0.224 0.000 0.931 204 K CB 0.001 32.260 32.500 -0.401 0.000 0.714 204 K HN 0.039 nan 8.250 nan 0.000 0.440 205 V N 1.954 121.816 119.914 -0.087 0.000 2.667 205 V HA -0.184 3.934 4.120 -0.003 0.000 0.252 205 V C 2.181 178.286 176.094 0.018 0.000 1.065 205 V CA 2.013 64.302 62.300 -0.017 0.000 1.083 205 V CB -0.317 31.508 31.823 0.004 0.000 0.692 205 V HN 0.551 nan 8.190 nan 0.000 0.468 206 E N 0.942 121.146 120.200 0.006 0.000 2.072 206 E HA -0.224 4.124 4.350 -0.003 0.000 0.190 206 E C 1.859 178.495 176.600 0.060 0.000 0.982 206 E CA 1.656 58.077 56.400 0.034 0.000 0.803 206 E CB -0.488 29.216 29.700 0.007 0.000 0.755 206 E HN 0.644 nan 8.360 nan 0.000 0.453 207 E N 0.751 120.970 120.200 0.032 0.000 2.058 207 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 207 E C 2.249 178.905 176.600 0.094 0.000 0.997 207 E CA 1.660 58.099 56.400 0.065 0.000 0.801 207 E CB -0.158 29.558 29.700 0.027 0.000 0.746 207 E HN 0.186 nan 8.360 nan 0.000 0.450 208 V N 1.133 121.079 119.914 0.053 0.000 2.261 208 V HA -0.246 3.873 4.120 -0.003 0.000 0.246 208 V C 2.426 178.545 176.094 0.041 0.000 1.047 208 V CA 1.488 63.813 62.300 0.043 0.000 1.015 208 V CB -0.535 31.308 31.823 0.033 0.000 0.642 208 V HN 0.129 nan 8.190 nan 0.000 0.446 209 V N -0.877 119.073 119.914 0.060 0.000 2.324 209 V HA -0.338 3.780 4.120 -0.003 0.000 0.250 209 V C 2.225 178.293 176.094 -0.044 0.000 1.060 209 V CA 2.640 64.965 62.300 0.042 0.000 1.042 209 V CB -0.841 31.045 31.823 0.105 0.000 0.650 209 V HN 0.634 nan 8.190 nan 0.000 0.450 210 Y N 1.346 121.598 120.300 -0.081 0.000 2.145 210 Y HA -0.230 4.318 4.550 -0.003 0.000 0.286 210 Y C 2.446 178.275 175.900 -0.118 0.000 1.145 210 Y CA 1.969 60.009 58.100 -0.101 0.000 1.148 210 Y CB -0.473 37.956 38.460 -0.051 0.000 0.981 210 Y HN 0.323 nan 8.280 nan 0.000 0.507 211 D N -0.182 120.183 120.400 -0.059 0.000 2.123 211 D HA -0.181 4.457 4.640 -0.003 0.000 0.196 211 D C 2.148 178.345 176.300 -0.173 0.000 0.992 211 D CA 1.274 55.211 54.000 -0.105 0.000 0.833 211 D CB -0.322 40.483 40.800 0.008 0.000 0.954 211 D HN 0.279 nan 8.370 nan 0.000 0.455 212 L N 0.785 121.908 121.223 -0.166 0.000 2.005 212 L HA -0.097 4.242 4.340 -0.003 0.000 0.207 212 L C 2.524 179.116 176.870 -0.462 0.000 1.072 212 L CA 1.283 56.019 54.840 -0.173 0.000 0.744 212 L CB -1.039 40.981 42.059 -0.066 0.000 0.895 212 L HN -0.092 nan 8.230 nan 0.000 0.433 213 S N -0.305 114.881 115.700 -0.858 0.000 2.359 213 S HA -0.221 4.247 4.470 -0.003 0.000 0.223 213 S C 1.968 176.257 174.600 -0.519 0.000 1.039 213 S CA 1.470 59.001 58.200 -1.116 0.000 1.042 213 S CB -0.475 62.175 63.200 -0.917 0.000 0.915 213 S HN 0.241 nan 8.310 nan 0.000 0.439 214 I N 1.680 121.937 120.570 -0.521 0.000 2.315 214 I HA -0.184 3.984 4.170 -0.003 0.000 0.251 214 I C 1.943 177.938 176.117 -0.203 0.000 1.125 214 I CA 1.487 62.561 61.300 -0.375 0.000 1.392 214 I CB -0.330 37.390 38.000 -0.466 0.000 1.065 214 I HN 0.187 nan 8.210 nan 0.000 0.424 215 R N -0.155 120.239 120.500 -0.177 0.000 2.388 215 R HA 0.345 4.683 4.340 -0.003 0.000 0.247 215 R C 1.037 177.304 176.300 -0.055 0.000 0.931 215 R CA 0.625 56.670 56.100 -0.092 0.000 1.082 215 R CB 0.059 30.320 30.300 -0.065 0.000 1.135 215 R HN 0.381 nan 8.270 nan 0.000 0.525 216 G N 1.202 109.974 108.800 -0.046 0.000 2.142 216 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.225 216 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.225 216 G C 0.071 175.100 174.900 0.216 0.000 1.015 216 G CA -0.339 44.807 45.100 0.078 0.000 0.716 216 G HN 0.265 nan 8.290 nan 0.000 0.508 217 F N 0.000 119.948 119.950 -0.003 0.000 2.286 217 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 217 F CA 0.000 58.024 58.000 0.039 0.000 1.383 217 F CB 0.000 39.026 39.000 0.043 0.000 1.145 217 F HN 0.000 nan 8.300 nan 0.000 0.574