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_C 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 S N 0.328 116.056 115.700 0.048 0.000 2.652 2 S HA 0.496 4.965 4.470 -0.002 0.000 0.270 2 S C 0.810 175.465 174.600 0.092 0.000 1.243 2 S CA -0.746 57.487 58.200 0.056 0.000 0.999 2 S CB 1.331 64.556 63.200 0.042 0.000 0.973 2 S HN 0.520 nan 8.310 nan 0.000 0.544 3 V N 1.810 121.786 119.914 0.104 0.000 2.332 3 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 3 V C 2.929 179.168 176.094 0.241 0.000 1.055 3 V CA 2.406 64.817 62.300 0.186 0.000 1.038 3 V CB -1.297 30.582 31.823 0.094 0.000 0.651 3 V HN 1.028 nan 8.190 nan 0.000 0.450 4 S N -0.587 115.182 115.700 0.115 0.000 2.368 4 S HA -0.241 4.227 4.470 -0.002 0.000 0.225 4 S C 1.954 176.631 174.600 0.129 0.000 1.030 4 S CA 1.983 60.242 58.200 0.099 0.000 0.999 4 S CB -0.245 62.978 63.200 0.039 0.000 0.844 4 S HN 0.751 nan 8.310 nan 0.000 0.459 5 E N 0.386 120.642 120.200 0.093 0.000 2.106 5 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 5 E C 2.064 178.700 176.600 0.060 0.000 0.984 5 E CA 1.235 57.671 56.400 0.060 0.000 0.806 5 E CB -0.226 29.497 29.700 0.039 0.000 0.750 5 E HN 0.548 nan 8.360 nan 0.000 0.458 6 I N 0.267 120.896 120.570 0.098 0.000 2.226 6 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 6 I C 1.882 177.957 176.117 -0.069 0.000 1.100 6 I CA 1.192 62.501 61.300 0.015 0.000 1.374 6 I CB -0.140 37.868 38.000 0.013 0.000 1.057 6 I HN 0.052 nan 8.210 nan 0.000 0.413 7 F N -0.225 119.722 119.950 -0.005 0.000 2.293 7 F HA -0.102 4.424 4.527 -0.002 0.000 0.297 7 F C 2.358 178.137 175.800 -0.036 0.000 1.089 7 F CA 0.793 58.787 58.000 -0.010 0.000 1.377 7 F CB -0.774 38.225 39.000 -0.002 0.000 1.051 7 F HN -0.211 nan 8.300 nan 0.000 0.511 8 V N 0.077 120.057 119.914 0.109 0.000 2.343 8 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 8 V C 2.414 178.456 176.094 -0.087 0.000 1.051 8 V CA 2.245 64.556 62.300 0.018 0.000 1.036 8 V CB -0.497 31.330 31.823 0.007 0.000 0.654 8 V HN 0.363 nan 8.190 nan 0.000 0.451 9 E N -0.069 120.050 120.200 -0.134 0.000 2.077 9 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 9 E C 2.219 178.528 176.600 -0.485 0.000 0.989 9 E CA 1.338 57.545 56.400 -0.321 0.000 0.800 9 E CB -0.123 29.439 29.700 -0.229 0.000 0.746 9 E HN 0.573 nan 8.360 nan 0.000 0.452 10 L N 0.631 121.710 121.223 -0.239 0.000 2.141 10 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 10 L C 2.866 179.693 176.870 -0.073 0.000 1.094 10 L CA 1.260 56.028 54.840 -0.119 0.000 0.763 10 L CB -0.506 41.460 42.059 -0.154 0.000 0.908 10 L HN 0.330 nan 8.230 nan 0.000 0.437 11 Q N 0.339 120.100 119.800 -0.065 0.000 2.096 11 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 11 Q C 2.137 178.111 176.000 -0.043 0.000 0.982 11 Q CA 1.850 57.645 55.803 -0.013 0.000 0.850 11 Q CB -0.185 28.558 28.738 0.008 0.000 0.901 11 Q HN 0.499 nan 8.270 nan 0.000 0.422 12 G N -0.116 108.592 108.800 -0.154 0.000 2.404 12 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.215 12 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.215 12 G C 0.959 175.838 174.900 -0.035 0.000 1.174 12 G CA 0.655 45.665 45.100 -0.149 0.000 0.780 12 G HN 0.336 nan 8.290 nan 0.000 0.537 13 F N 0.934 120.899 119.950 0.025 0.000 2.126 13 F HA 0.055 4.581 4.527 -0.002 0.000 0.299 13 F C 2.624 178.450 175.800 0.044 0.000 1.096 13 F CA 0.382 58.401 58.000 0.032 0.000 1.255 13 F CB -0.827 38.183 39.000 0.016 0.000 0.997 13 F HN 0.034 nan 8.300 nan 0.000 0.479 14 L N -0.693 120.656 121.223 0.210 0.000 2.093 14 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 14 L C 2.652 179.594 176.870 0.120 0.000 1.085 14 L CA 1.077 56.003 54.840 0.144 0.000 0.755 14 L CB -0.972 41.149 42.059 0.103 0.000 0.904 14 L HN 0.129 nan 8.230 nan 0.000 0.435 15 A N -0.016 122.862 122.820 0.096 0.000 1.930 15 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 15 A C 2.508 180.149 177.584 0.094 0.000 1.175 15 A CA 1.535 53.619 52.037 0.078 0.000 0.627 15 A CB -0.512 18.518 19.000 0.050 0.000 0.815 15 A HN 0.385 nan 8.150 nan 0.000 0.443 16 A N -0.258 122.635 122.820 0.121 0.000 1.898 16 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 16 A C 2.008 179.681 177.584 0.149 0.000 1.181 16 A CA 1.659 53.774 52.037 0.129 0.000 0.620 16 A CB -0.537 18.562 19.000 0.164 0.000 0.819 16 A HN 0.645 nan 8.150 nan 0.000 0.442 17 E N -0.781 119.531 120.200 0.186 0.000 2.118 17 E HA -0.304 4.045 4.350 -0.002 0.000 0.195 17 E C 2.107 178.837 176.600 0.215 0.000 0.992 17 E CA 1.574 58.117 56.400 0.240 0.000 0.804 17 E CB -0.077 29.744 29.700 0.203 0.000 0.741 17 E HN 0.598 nan 8.360 nan 0.000 0.458 18 Q N 0.859 120.747 119.800 0.148 0.000 2.123 18 Q HA -0.130 4.209 4.340 -0.002 0.000 0.199 18 Q C 1.439 177.491 176.000 0.088 0.000 0.966 18 Q CA 1.777 57.651 55.803 0.118 0.000 0.845 18 Q CB -0.018 28.775 28.738 0.093 0.000 0.907 18 Q HN 0.293 nan 8.270 nan 0.000 0.439 19 D N -0.151 120.294 120.400 0.075 0.000 2.178 19 D HA -0.114 4.524 4.640 -0.002 0.000 0.201 19 D C 1.791 178.103 176.300 0.021 0.000 0.980 19 D CA 1.003 55.031 54.000 0.047 0.000 0.842 19 D CB 0.011 40.838 40.800 0.045 0.000 0.948 19 D HN 0.371 nan 8.370 nan 0.000 0.472 20 I N 0.844 121.422 120.570 0.014 0.000 2.252 20 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 20 I C 2.531 178.561 176.117 -0.146 0.000 1.102 20 I CA 0.905 62.150 61.300 -0.092 0.000 1.385 20 I CB -0.079 37.806 38.000 -0.191 0.000 1.064 20 I HN -0.086 nan 8.210 nan 0.000 0.414 21 R N 0.713 121.179 120.500 -0.058 0.000 2.081 21 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 21 R C 2.099 178.381 176.300 -0.030 0.000 1.131 21 R CA 1.430 57.471 56.100 -0.098 0.000 0.960 21 R CB -0.355 29.972 30.300 0.045 0.000 0.856 21 R HN 0.487 nan 8.270 nan 0.000 0.436 22 E N 0.286 120.494 120.200 0.014 0.000 2.110 22 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 22 E C 1.912 178.521 176.600 0.016 0.000 0.988 22 E CA 0.819 57.237 56.400 0.029 0.000 0.804 22 E CB 0.089 29.808 29.700 0.031 0.000 0.745 22 E HN 0.282 nan 8.360 nan 0.000 0.458 23 E N 0.704 120.901 120.200 -0.004 0.000 2.072 23 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 23 E C 2.215 178.820 176.600 0.007 0.000 0.982 23 E CA 0.548 56.945 56.400 -0.005 0.000 0.803 23 E CB -0.162 29.529 29.700 -0.014 0.000 0.755 23 E HN 0.321 nan 8.360 nan 0.000 0.453 24 I N 1.166 121.733 120.570 -0.006 0.000 2.127 24 I HA -0.277 3.892 4.170 -0.002 0.000 0.241 24 I C 2.738 178.925 176.117 0.116 0.000 1.075 24 I CA 1.105 62.439 61.300 0.056 0.000 1.334 24 I CB -0.287 37.704 38.000 -0.015 0.000 1.040 24 I HN 0.028 nan 8.210 nan 0.000 0.405 25 R N 1.465 122.028 120.500 0.105 0.000 2.159 25 R HA -0.215 4.124 4.340 -0.002 0.000 0.237 25 R C 2.028 178.384 176.300 0.092 0.000 1.131 25 R CA 1.625 57.807 56.100 0.138 0.000 0.982 25 R CB -0.201 30.181 30.300 0.137 0.000 0.868 25 R HN 0.232 nan 8.270 nan 0.000 0.453 26 K N -0.434 119.998 120.400 0.054 0.000 2.025 26 K HA -0.034 4.284 4.320 -0.002 0.000 0.207 26 K C 1.997 178.599 176.600 0.003 0.000 1.049 26 K CA 1.307 57.607 56.287 0.022 0.000 0.933 26 K CB -0.117 32.383 32.500 0.001 0.000 0.714 26 K HN -0.030 nan 8.250 nan 0.000 0.438 27 V N 0.009 119.923 119.914 0.001 0.000 2.358 27 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 27 V C 2.064 178.177 176.094 0.032 0.000 1.047 27 V CA 1.397 63.675 62.300 -0.036 0.000 1.035 27 V CB -0.282 31.522 31.823 -0.031 0.000 0.658 27 V HN 0.076 nan 8.190 nan 0.000 0.452 28 V N -0.164 119.819 119.914 0.114 0.000 2.594 28 V HA -0.310 3.809 4.120 -0.002 0.000 0.253 28 V C 2.380 178.565 176.094 0.150 0.000 1.069 28 V CA 2.161 64.570 62.300 0.183 0.000 1.082 28 V CB -0.555 31.433 31.823 0.275 0.000 0.680 28 V HN 0.625 nan 8.190 nan 0.000 0.469 29 Q N 0.463 120.324 119.800 0.102 0.000 2.046 29 Q HA -0.189 4.150 4.340 -0.002 0.000 0.200 29 Q C 2.491 178.537 176.000 0.077 0.000 0.975 29 Q CA 2.109 57.964 55.803 0.086 0.000 0.836 29 Q CB -0.142 28.630 28.738 0.056 0.000 0.896 29 Q HN 0.770 nan 8.270 nan 0.000 0.428 30 S N -0.042 115.681 115.700 0.038 0.000 2.382 30 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 30 S C 1.896 176.591 174.600 0.157 0.000 1.027 30 S CA 0.934 59.165 58.200 0.052 0.000 0.991 30 S CB -0.424 62.704 63.200 -0.119 0.000 0.823 30 S HN 0.309 nan 8.310 nan 0.000 0.469 31 L N 2.194 123.517 121.223 0.167 0.000 2.012 31 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 31 L C 2.756 179.701 176.870 0.125 0.000 1.073 31 L CA 1.943 56.891 54.840 0.180 0.000 0.748 31 L CB -0.917 41.236 42.059 0.157 0.000 0.891 31 L HN 0.418 nan 8.230 nan 0.000 0.431 32 E N -1.227 119.059 120.200 0.143 0.000 2.204 32 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 32 E C 2.068 178.732 176.600 0.106 0.000 0.989 32 E CA 0.890 57.383 56.400 0.155 0.000 0.824 32 E CB -0.123 29.714 29.700 0.229 0.000 0.756 32 E HN 0.577 nan 8.360 nan 0.000 0.477 33 Q N 0.603 120.456 119.800 0.087 0.000 2.049 33 Q HA -0.131 4.208 4.340 -0.002 0.000 0.198 33 Q C 1.974 177.978 176.000 0.008 0.000 0.971 33 Q CA 1.686 57.521 55.803 0.054 0.000 0.833 33 Q CB 0.060 28.833 28.738 0.058 0.000 0.896 33 Q HN 0.137 nan 8.270 nan 0.000 0.434 34 T N 1.006 115.566 114.554 0.010 0.000 2.720 34 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 34 T C 1.800 176.406 174.700 -0.157 0.000 1.037 34 T CA 1.317 63.370 62.100 -0.078 0.000 1.144 34 T CB -0.447 68.382 68.868 -0.065 0.000 0.864 34 T HN 0.486 nan 8.240 nan 0.000 0.444 35 A N 1.777 124.542 122.820 -0.091 0.000 1.908 35 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 35 A C 2.382 179.919 177.584 -0.078 0.000 1.181 35 A CA 1.620 53.595 52.037 -0.102 0.000 0.627 35 A CB -0.544 18.446 19.000 -0.016 0.000 0.818 35 A HN 0.416 nan 8.150 nan 0.000 0.445 36 R N -0.534 119.951 120.500 -0.025 0.000 2.081 36 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 36 R C 2.121 178.378 176.300 -0.072 0.000 1.131 36 R CA 1.557 57.655 56.100 -0.004 0.000 0.960 36 R CB -0.330 29.986 30.300 0.028 0.000 0.856 36 R HN 0.695 nan 8.270 nan 0.000 0.436 37 E N 0.370 120.477 120.200 -0.154 0.000 2.153 37 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 37 E C 1.974 178.361 176.600 -0.354 0.000 0.988 37 E CA 1.031 57.270 56.400 -0.268 0.000 0.811 37 E CB -0.050 29.409 29.700 -0.402 0.000 0.746 37 E HN 0.371 nan 8.360 nan 0.000 0.466 38 I N 0.531 120.888 120.570 -0.356 0.000 2.233 38 I HA -0.220 3.949 4.170 -0.002 0.000 0.243 38 I C 2.411 178.444 176.117 -0.141 0.000 1.093 38 I CA 0.355 61.472 61.300 -0.304 0.000 1.380 38 I CB -0.127 37.637 38.000 -0.393 0.000 1.067 38 I HN 0.138 nan 8.210 nan 0.000 0.413 39 L N 0.704 121.884 121.223 -0.071 0.000 2.081 39 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 39 L C 2.432 179.334 176.870 0.053 0.000 1.080 39 L CA 2.128 56.998 54.840 0.050 0.000 0.754 39 L CB -1.035 41.100 42.059 0.127 0.000 0.893 39 L HN 0.174 nan 8.230 nan 0.000 0.433 40 T N -0.162 114.393 114.554 0.002 0.000 2.684 40 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 40 T C 1.963 176.663 174.700 -0.001 0.000 1.036 40 T CA 1.949 64.055 62.100 0.009 0.000 1.148 40 T CB -0.334 68.522 68.868 -0.021 0.000 0.863 40 T HN 0.325 nan 8.240 nan 0.000 0.436 41 L N 0.217 121.417 121.223 -0.038 0.000 2.017 41 L HA -0.043 4.295 4.340 -0.002 0.000 0.208 41 L C 2.520 179.354 176.870 -0.059 0.000 1.073 41 L CA 1.184 56.003 54.840 -0.036 0.000 0.745 41 L CB -0.546 41.493 42.059 -0.032 0.000 0.894 41 L HN 0.266 nan 8.230 nan 0.000 0.432 42 L N -0.474 120.701 121.223 -0.080 0.000 2.005 42 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 42 L C 2.681 179.500 176.870 -0.084 0.000 1.072 42 L CA 1.328 56.058 54.840 -0.183 0.000 0.744 42 L CB -0.736 41.172 42.059 -0.252 0.000 0.895 42 L HN 0.367 nan 8.230 nan 0.000 0.433 43 Q N 0.706 120.563 119.800 0.094 0.000 2.364 43 Q HA -0.075 4.264 4.340 -0.002 0.000 0.207 43 Q C 1.662 177.692 176.000 0.050 0.000 0.970 43 Q CA 1.531 57.361 55.803 0.046 0.000 0.888 43 Q CB -0.848 28.055 28.738 0.274 0.000 0.951 43 Q HN 0.321 nan 8.270 nan 0.000 0.469 44 G N -0.042 108.781 108.800 0.038 0.000 3.279 44 G HA2 0.153 4.112 3.960 -0.002 0.000 0.230 44 G HA3 0.153 4.112 3.960 -0.002 0.000 0.230 44 G C 0.621 175.536 174.900 0.025 0.000 1.230 44 G CA 0.328 45.458 45.100 0.050 0.000 0.891 44 G HN 0.269 nan 8.290 nan 0.000 0.518 45 V N -1.157 118.749 119.914 -0.013 0.000 3.451 45 V HA 0.147 4.266 4.120 -0.002 0.000 0.288 45 V C 1.911 178.040 176.094 0.058 0.000 1.502 45 V CA 0.001 62.299 62.300 -0.002 0.000 1.026 45 V CB -0.342 31.445 31.823 -0.061 0.000 0.840 45 V HN 0.396 nan 8.190 nan 0.000 0.437 46 H N 1.893 121.038 119.070 0.126 0.000 2.375 46 H HA -0.199 4.356 4.556 -0.002 0.000 0.289 46 H C 1.407 176.798 175.328 0.105 0.000 1.121 46 H CA 2.335 58.470 56.048 0.144 0.000 1.207 46 H CB 0.130 29.976 29.762 0.139 0.000 1.355 46 H HN 0.741 nan 8.280 nan 0.000 0.486 47 Q N -2.901 117.022 119.800 0.205 0.000 3.348 47 Q HA 0.493 4.831 4.340 -0.002 0.000 0.330 47 Q C 0.812 176.860 176.000 0.079 0.000 0.928 47 Q CA -0.413 55.467 55.803 0.128 0.000 0.823 47 Q CB 2.006 30.810 28.738 0.110 0.000 1.774 47 Q HN 0.181 nan 8.270 nan 0.000 0.433 48 G N -0.066 108.763 108.800 0.049 0.000 3.131 48 G HA2 0.038 3.997 3.960 -0.002 0.000 0.198 48 G HA3 0.038 3.997 3.960 -0.002 0.000 0.198 48 G C 0.472 175.376 174.900 0.006 0.000 1.435 48 G CA 0.699 45.802 45.100 0.006 0.000 1.016 48 G HN 1.615 nan 8.290 nan 0.000 0.499 49 A N -0.925 121.919 122.820 0.040 0.000 2.410 49 A HA 0.584 4.902 4.320 -0.002 0.000 0.220 49 A C 1.677 179.301 177.584 0.067 0.000 2.887 49 A CA 1.543 53.603 52.037 0.038 0.000 1.569 49 A CB -0.723 18.300 19.000 0.038 0.000 0.172 49 A HN 2.588 nan 8.150 nan 0.000 0.550 50 G N -0.751 108.113 108.800 0.107 0.000 2.897 50 G HA2 0.238 4.197 3.960 -0.002 0.000 0.436 50 G HA3 0.238 4.197 3.960 -0.002 0.000 0.436 50 G C -0.745 174.272 174.900 0.196 0.000 1.079 50 G CA 0.154 45.316 45.100 0.102 0.000 1.090 50 G HN 1.439 nan 8.290 nan 0.000 0.480 51 F N 0.935 120.871 119.950 -0.024 0.000 2.631 51 F HA 0.577 5.102 4.527 -0.002 0.000 0.328 51 F C 1.728 177.508 175.800 -0.033 0.000 1.067 51 F CA -0.652 57.332 58.000 -0.026 0.000 0.969 51 F CB 1.466 40.454 39.000 -0.020 0.000 1.332 51 F HN 0.506 nan 8.300 nan 0.000 0.490 52 Q N -0.056 119.507 119.800 -0.394 0.000 2.557 52 Q HA -0.103 4.236 4.340 -0.002 0.000 0.217 52 Q C 0.504 176.496 176.000 -0.013 0.000 0.978 52 Q CA 1.161 56.822 55.803 -0.238 0.000 0.950 52 Q CB -0.348 28.169 28.738 -0.368 0.000 0.991 52 Q HN 0.638 nan 8.270 nan 0.000 0.533 53 D N 1.538 122.038 120.400 0.167 0.000 2.178 53 D HA -0.133 4.506 4.640 -0.002 0.000 0.202 53 D C 1.726 178.052 176.300 0.043 0.000 0.974 53 D CA 0.601 54.695 54.000 0.157 0.000 0.841 53 D CB 0.094 41.014 40.800 0.201 0.000 0.953 53 D HN 0.255 nan 8.370 nan 0.000 0.478 54 I N 1.422 122.001 120.570 0.015 0.000 2.113 54 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 54 I C -0.455 175.626 176.117 -0.060 0.000 1.064 54 I CA 1.512 62.787 61.300 -0.043 0.000 1.320 54 I CB -2.532 35.433 38.000 -0.057 0.000 1.028 54 I HN 0.125 nan 8.210 nan 0.000 0.406 55 P HA -0.160 nan 4.420 nan 0.000 0.217 55 P C 1.833 179.110 177.300 -0.038 0.000 1.150 55 P CA 1.509 64.577 63.100 -0.054 0.000 0.832 55 P CB -0.072 31.595 31.700 -0.056 0.000 0.787 56 K N 0.140 120.529 120.400 -0.019 0.000 2.026 56 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 56 K C 2.103 178.695 176.600 -0.013 0.000 1.048 56 K CA 1.352 57.635 56.287 -0.007 0.000 0.929 56 K CB -0.100 32.411 32.500 0.017 0.000 0.713 56 K HN -0.035 nan 8.250 nan 0.000 0.439 57 R N -0.226 120.261 120.500 -0.022 0.000 2.115 57 R HA -0.059 4.280 4.340 -0.002 0.000 0.226 57 R C 2.511 178.784 176.300 -0.046 0.000 1.100 57 R CA 1.277 57.357 56.100 -0.034 0.000 0.980 57 R CB -0.434 29.831 30.300 -0.058 0.000 0.875 57 R HN 0.287 nan 8.270 nan 0.000 0.445 58 C N 0.850 120.111 119.300 -0.065 0.000 2.435 58 C HA -0.011 4.448 4.460 -0.002 0.000 0.279 58 C C 2.543 177.525 174.990 -0.013 0.000 1.321 58 C CA 0.516 59.498 59.018 -0.061 0.000 1.752 58 C CB -0.795 26.896 27.740 -0.082 0.000 1.959 58 C HN 0.423 nan 8.230 nan 0.000 0.500 59 L N 0.328 121.542 121.223 -0.015 0.000 2.109 59 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 59 L C 2.605 179.477 176.870 0.003 0.000 1.086 59 L CA 1.382 56.218 54.840 -0.006 0.000 0.760 59 L CB -0.514 41.534 42.059 -0.018 0.000 0.910 59 L HN 0.350 nan 8.230 nan 0.000 0.437 60 K N 0.081 120.485 120.400 0.005 0.000 2.097 60 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 60 K C 2.230 178.880 176.600 0.084 0.000 1.050 60 K CA 1.156 57.449 56.287 0.010 0.000 0.938 60 K CB -0.173 32.345 32.500 0.030 0.000 0.718 60 K HN 0.246 nan 8.250 nan 0.000 0.442 61 A N 1.647 124.524 122.820 0.095 0.000 1.933 61 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 61 A C 2.052 179.768 177.584 0.220 0.000 1.175 61 A CA 1.260 53.373 52.037 0.126 0.000 0.628 61 A CB -0.327 18.715 19.000 0.070 0.000 0.814 61 A HN 0.194 nan 8.150 nan 0.000 0.444 62 R N -0.454 120.162 120.500 0.193 0.000 2.092 62 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 62 R C 2.111 178.494 176.300 0.139 0.000 1.119 62 R CA 1.378 57.613 56.100 0.224 0.000 0.970 62 R CB -0.249 30.105 30.300 0.089 0.000 0.864 62 R HN 0.679 nan 8.270 nan 0.000 0.440 63 E N -0.335 119.878 120.200 0.022 0.000 2.058 63 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 63 E C 1.899 178.440 176.600 -0.099 0.000 0.997 63 E CA 1.085 57.440 56.400 -0.076 0.000 0.801 63 E CB -0.119 29.471 29.700 -0.182 0.000 0.746 63 E HN 0.469 nan 8.360 nan 0.000 0.450 64 H N -0.481 118.564 119.070 -0.043 0.000 2.387 64 H HA -0.114 4.441 4.556 -0.002 0.000 0.299 64 H C 1.937 177.178 175.328 -0.144 0.000 1.099 64 H CA 1.066 57.038 56.048 -0.126 0.000 1.315 64 H CB -0.323 29.317 29.762 -0.203 0.000 1.380 64 H HN 0.207 nan 8.280 nan 0.000 0.513 65 F N 0.388 120.366 119.950 0.046 0.000 2.408 65 F HA -0.084 4.442 4.527 -0.002 0.000 0.300 65 F C 2.586 178.361 175.800 -0.043 0.000 1.090 65 F CA 0.608 58.605 58.000 -0.004 0.000 1.427 65 F CB -0.080 38.916 39.000 -0.007 0.000 1.070 65 F HN 0.176 nan 8.300 nan 0.000 0.549 66 G N -0.987 107.874 108.800 0.102 0.000 2.422 66 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.218 66 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.218 66 G C 1.699 176.572 174.900 -0.044 0.000 1.140 66 G CA 1.327 46.438 45.100 0.019 0.000 0.775 66 G HN 0.250 nan 8.290 nan 0.000 0.545 67 T N 0.718 115.218 114.554 -0.091 0.000 2.857 67 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 67 T C 2.570 177.066 174.700 -0.340 0.000 1.048 67 T CA 0.968 62.925 62.100 -0.238 0.000 1.139 67 T CB -0.091 68.638 68.868 -0.232 0.000 0.874 67 T HN 0.067 nan 8.240 nan 0.000 0.455 68 V N 1.728 121.548 119.914 -0.157 0.000 2.343 68 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 68 V C 2.366 178.445 176.094 -0.025 0.000 1.051 68 V CA 1.596 63.855 62.300 -0.069 0.000 1.036 68 V CB -0.501 31.374 31.823 0.087 0.000 0.654 68 V HN 0.498 nan 8.190 nan 0.000 0.451 69 K N -0.162 120.238 120.400 -0.000 0.000 2.057 69 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 69 K C 2.213 178.785 176.600 -0.048 0.000 1.049 69 K CA 1.926 58.201 56.287 -0.019 0.000 0.931 69 K CB -0.543 31.952 32.500 -0.009 0.000 0.714 69 K HN 0.446 nan 8.250 nan 0.000 0.440 70 T N 0.323 114.843 114.554 -0.057 0.000 2.701 70 T HA -0.136 4.213 4.350 -0.002 0.000 0.263 70 T C 1.625 176.361 174.700 0.060 0.000 1.040 70 T CA 1.290 63.378 62.100 -0.020 0.000 1.147 70 T CB -0.401 68.454 68.868 -0.023 0.000 0.865 70 T HN 0.391 nan 8.240 nan 0.000 0.426 71 H N 0.474 119.512 119.070 -0.053 0.000 2.387 71 H HA 0.034 4.589 4.556 -0.002 0.000 0.299 71 H C 2.296 177.549 175.328 -0.125 0.000 1.099 71 H CA 0.797 56.806 56.048 -0.065 0.000 1.315 71 H CB -0.155 29.585 29.762 -0.037 0.000 1.380 71 H HN 0.198 nan 8.280 nan 0.000 0.513 72 L N -0.033 121.164 121.223 -0.043 0.000 2.093 72 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 72 L C 2.540 179.226 176.870 -0.306 0.000 1.085 72 L CA 1.089 55.768 54.840 -0.268 0.000 0.755 72 L CB -0.374 41.491 42.059 -0.323 0.000 0.904 72 L HN 0.282 nan 8.230 nan 0.000 0.435 73 T N -1.344 113.104 114.554 -0.177 0.000 2.746 73 T HA -0.214 4.135 4.350 -0.002 0.000 0.267 73 T C 2.138 176.758 174.700 -0.132 0.000 1.039 73 T CA 1.806 63.814 62.100 -0.152 0.000 1.142 73 T CB -0.119 68.696 68.868 -0.088 0.000 0.866 73 T HN 0.302 nan 8.240 nan 0.000 0.444 74 S N 0.651 116.300 115.700 -0.085 0.000 2.402 74 S HA -0.051 4.418 4.470 -0.002 0.000 0.229 74 S C 1.993 176.539 174.600 -0.091 0.000 1.021 74 S CA 0.702 58.859 58.200 -0.070 0.000 0.974 74 S CB -0.399 62.777 63.200 -0.040 0.000 0.800 74 S HN 0.326 nan 8.310 nan 0.000 0.484 75 L N 1.800 122.948 121.223 -0.125 0.000 2.083 75 L HA 0.088 4.426 4.340 -0.002 0.000 0.209 75 L C 2.055 178.888 176.870 -0.061 0.000 1.083 75 L CA 1.882 56.663 54.840 -0.097 0.000 0.752 75 L CB -0.698 41.234 42.059 -0.211 0.000 0.899 75 L HN 0.187 nan 8.230 nan 0.000 0.433 76 K N -1.341 118.936 120.400 -0.205 0.000 2.360 76 K HA -0.099 4.219 4.320 -0.002 0.000 0.201 76 K C 1.784 178.199 176.600 -0.308 0.000 1.046 76 K CA 1.345 57.477 56.287 -0.258 0.000 0.945 76 K CB -0.201 32.163 32.500 -0.227 0.000 0.750 76 K HN 0.368 nan 8.250 nan 0.000 0.464 77 T N 0.916 115.361 114.554 -0.181 0.000 2.942 77 T HA -0.020 4.329 4.350 -0.002 0.000 0.265 77 T C 1.329 175.958 174.700 -0.118 0.000 1.062 77 T CA 0.852 62.868 62.100 -0.141 0.000 1.139 77 T CB 0.139 68.954 68.868 -0.088 0.000 0.883 77 T HN 0.065 nan 8.240 nan 0.000 0.468 78 K N 1.287 121.653 120.400 -0.056 0.000 2.486 78 K HA 0.139 4.458 4.320 -0.002 0.000 0.194 78 K C 0.266 176.895 176.600 0.048 0.000 1.033 78 K CA 0.234 56.527 56.287 0.010 0.000 1.004 78 K CB -0.420 32.114 32.500 0.057 0.000 0.798 78 K HN 0.587 nan 8.250 nan 0.000 0.495 79 F N -1.436 118.443 119.950 -0.119 0.000 2.668 79 F HA 0.517 5.043 4.527 -0.002 0.000 0.309 79 F C -3.115 172.681 175.800 -0.006 0.000 1.117 79 F CA -3.124 54.782 58.000 -0.156 0.000 0.951 79 F CB 0.616 39.388 39.000 -0.381 0.000 1.323 79 F HN -0.342 nan 8.300 nan 0.000 0.451 80 P HA 0.194 nan 4.420 nan 0.000 0.262 80 P C 0.197 177.512 177.300 0.024 0.000 1.199 80 P CA 0.212 63.348 63.100 0.060 0.000 0.763 80 P CB 0.976 32.794 31.700 0.197 0.000 0.790 81 A N 3.782 126.526 122.820 -0.127 0.000 2.207 81 A HA -0.106 4.213 4.320 -0.002 0.000 0.205 81 A C 1.203 178.860 177.584 0.122 0.000 1.310 81 A CA 0.990 52.985 52.037 -0.070 0.000 0.926 81 A CB -0.944 18.002 19.000 -0.090 0.000 0.778 81 A HN 0.689 nan 8.150 nan 0.000 0.497 82 E N -2.273 118.057 120.200 0.216 0.000 2.536 82 E HA 0.058 4.407 4.350 -0.002 0.000 0.220 82 E C 0.927 177.728 176.600 0.335 0.000 0.876 82 E CA -0.036 56.500 56.400 0.226 0.000 1.190 82 E CB -0.142 29.646 29.700 0.147 0.000 1.191 82 E HN 0.506 nan 8.360 nan 0.000 0.557 83 Q N 0.159 120.245 119.800 0.477 0.000 2.286 83 Q HA 0.175 4.514 4.340 -0.002 0.000 0.281 83 Q C -0.122 176.224 176.000 0.576 0.000 0.897 83 Q CA -0.366 55.735 55.803 0.496 0.000 1.023 83 Q CB -0.005 29.069 28.738 0.559 0.000 1.151 83 Q HN 0.330 nan 8.270 nan 0.000 0.445 84 Y N 0.072 120.646 120.300 0.457 0.000 2.049 84 Y HA -0.354 4.194 4.550 -0.002 0.000 0.277 84 Y C 1.203 177.186 175.900 0.138 0.000 1.143 84 Y CA 1.974 60.272 58.100 0.329 0.000 1.115 84 Y CB -0.051 38.470 38.460 0.102 0.000 0.975 84 Y HN 0.242 nan 8.280 nan 0.000 0.487 85 Y N -0.009 120.548 120.300 0.430 0.000 2.574 85 Y HA -0.121 4.428 4.550 -0.002 0.000 0.294 85 Y C 2.615 178.501 175.900 -0.023 0.000 1.142 85 Y CA 1.299 59.507 58.100 0.180 0.000 1.314 85 Y CB -0.381 38.183 38.460 0.174 0.000 0.991 85 Y HN 0.135 nan 8.280 nan 0.000 0.555 86 R N -0.420 120.124 120.500 0.074 0.000 2.075 86 R HA -0.073 4.266 4.340 -0.002 0.000 0.226 86 R C 0.962 177.020 176.300 -0.405 0.000 1.114 86 R CA 1.445 57.434 56.100 -0.185 0.000 0.972 86 R CB -0.246 29.893 30.300 -0.268 0.000 0.869 86 R HN 0.281 nan 8.270 nan 0.000 0.437 87 F N -0.695 119.133 119.950 -0.203 0.000 2.721 87 F HA 0.089 4.615 4.527 -0.001 0.000 0.301 87 F C 2.014 177.394 175.800 -0.701 0.000 1.096 87 F CA -0.016 57.792 58.000 -0.320 0.000 1.308 87 F CB -0.127 38.597 39.000 -0.460 0.000 1.086 87 F HN 0.158 nan 8.300 nan 0.000 0.587 88 H N 1.925 120.444 119.070 -0.918 0.000 2.368 88 H HA -0.233 4.322 4.556 -0.002 0.000 0.292 88 H C 1.439 176.055 175.328 -1.187 0.000 1.117 88 H CA 2.400 57.478 56.048 -1.617 0.000 1.231 88 H CB -0.028 29.235 29.762 -0.833 0.000 1.359 88 H HN 0.391 nan 8.280 nan 0.000 0.490 89 E N -0.751 119.174 120.200 -0.458 0.000 2.219 89 E HA -0.210 4.139 4.350 -0.002 0.000 0.198 89 E C 1.965 178.266 176.600 -0.498 0.000 0.998 89 E CA 1.188 57.378 56.400 -0.351 0.000 0.818 89 E CB -0.174 29.365 29.700 -0.268 0.000 0.741 89 E HN 0.736 nan 8.360 nan 0.000 0.477 90 H N -0.876 117.837 119.070 -0.595 0.000 2.428 90 H HA -0.078 4.477 4.556 -0.002 0.000 0.296 90 H C 1.223 176.431 175.328 -0.200 0.000 1.062 90 H CA 1.423 57.264 56.048 -0.345 0.000 1.350 90 H CB 0.013 29.659 29.762 -0.195 0.000 1.403 90 H HN 0.413 nan 8.280 nan 0.000 0.533 91 W N -0.155 121.156 121.300 0.020 0.000 2.862 91 W HA 0.391 5.050 4.660 -0.001 0.000 0.376 91 W C 1.468 177.962 176.519 -0.041 0.000 1.028 91 W CA -0.568 56.797 57.345 0.033 0.000 1.757 91 W CB -0.293 29.214 29.460 0.077 0.000 1.128 91 W HN 0.074 nan 8.180 nan 0.000 0.566 92 R N 1.235 121.631 120.500 -0.174 0.000 2.096 92 R HA -0.260 4.079 4.340 -0.002 0.000 0.240 92 R C 2.069 178.440 176.300 0.120 0.000 1.139 92 R CA 2.461 58.487 56.100 -0.124 0.000 0.952 92 R CB -0.942 29.295 30.300 -0.105 0.000 0.854 92 R HN 0.086 nan 8.270 nan 0.000 0.436 93 F N 0.509 120.483 119.950 0.040 0.000 2.051 93 F HA -0.200 4.326 4.527 -0.002 0.000 0.296 93 F C 2.089 177.967 175.800 0.131 0.000 1.122 93 F CA 1.807 59.853 58.000 0.077 0.000 1.201 93 F CB -0.868 38.162 39.000 0.049 0.000 0.978 93 F HN -0.098 nan 8.300 nan 0.000 0.472 94 V N 0.965 120.857 119.914 -0.037 0.000 2.407 94 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 94 V C 2.395 178.476 176.094 -0.021 0.000 1.055 94 V CA 1.979 64.206 62.300 -0.121 0.000 1.049 94 V CB -0.497 31.429 31.823 0.172 0.000 0.662 94 V HN 0.529 nan 8.190 nan 0.000 0.455 95 L N -0.595 120.704 121.223 0.127 0.000 1.994 95 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 95 L C 2.730 179.687 176.870 0.145 0.000 1.071 95 L CA 2.240 57.200 54.840 0.201 0.000 0.745 95 L CB -0.427 41.822 42.059 0.317 0.000 0.892 95 L HN 0.417 nan 8.230 nan 0.000 0.431 96 Q N -0.832 119.022 119.800 0.090 0.000 2.112 96 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 96 Q C 2.263 178.308 176.000 0.076 0.000 0.987 96 Q CA 1.329 57.185 55.803 0.088 0.000 0.858 96 Q CB -0.113 28.660 28.738 0.057 0.000 0.905 96 Q HN 0.406 nan 8.270 nan 0.000 0.420 97 R N 0.463 120.922 120.500 -0.069 0.000 2.075 97 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 97 R C 2.304 178.710 176.300 0.176 0.000 1.126 97 R CA 0.924 57.048 56.100 0.040 0.000 0.963 97 R CB -0.557 29.603 30.300 -0.233 0.000 0.858 97 R HN 0.333 nan 8.270 nan 0.000 0.435 98 L N 0.324 121.627 121.223 0.133 0.000 2.083 98 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 98 L C 2.493 179.524 176.870 0.268 0.000 1.083 98 L CA 0.849 55.824 54.840 0.225 0.000 0.752 98 L CB -0.518 41.688 42.059 0.244 0.000 0.899 98 L HN -0.061 nan 8.230 nan 0.000 0.433 99 V N -0.023 120.035 119.914 0.239 0.000 2.295 99 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 99 V C 2.292 178.537 176.094 0.252 0.000 1.049 99 V CA 2.086 64.532 62.300 0.242 0.000 1.024 99 V CB -0.655 31.318 31.823 0.249 0.000 0.648 99 V HN 0.428 nan 8.190 nan 0.000 0.447 100 F N 0.913 120.940 119.950 0.129 0.000 2.069 100 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 100 F C 1.993 177.923 175.800 0.217 0.000 1.113 100 F CA 1.764 59.837 58.000 0.121 0.000 1.214 100 F CB -0.715 38.316 39.000 0.053 0.000 0.978 100 F HN 0.065 nan 8.300 nan 0.000 0.474 101 L N 0.257 121.260 121.223 -0.368 0.000 2.131 101 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 101 L C 2.845 179.788 176.870 0.122 0.000 1.092 101 L CA 1.118 55.778 54.840 -0.301 0.000 0.759 101 L CB -1.236 40.772 42.059 -0.084 0.000 0.903 101 L HN 0.336 nan 8.230 nan 0.000 0.435 102 A N 0.060 123.001 122.820 0.203 0.000 1.873 102 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 102 A C 2.546 180.174 177.584 0.073 0.000 1.186 102 A CA 1.606 53.656 52.037 0.021 0.000 0.616 102 A CB -0.737 18.204 19.000 -0.099 0.000 0.823 102 A HN 0.368 nan 8.150 nan 0.000 0.442 103 A N -1.291 121.621 122.820 0.153 0.000 1.933 103 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 103 A C 2.015 179.776 177.584 0.294 0.000 1.175 103 A CA 1.646 53.818 52.037 0.225 0.000 0.628 103 A CB -0.671 18.487 19.000 0.264 0.000 0.814 103 A HN 0.563 nan 8.150 nan 0.000 0.444 104 F N 0.891 120.859 119.950 0.030 0.000 2.102 104 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 104 F C 2.352 178.182 175.800 0.049 0.000 1.105 104 F CA 1.419 59.433 58.000 0.024 0.000 1.239 104 F CB -0.797 38.082 39.000 -0.202 0.000 0.991 104 F HN 0.049 nan 8.300 nan 0.000 0.474 105 V N -0.260 119.675 119.914 0.035 0.000 2.255 105 V HA -0.323 3.796 4.120 -0.002 0.000 0.247 105 V C 2.562 178.638 176.094 -0.030 0.000 1.051 105 V CA 1.811 64.066 62.300 -0.074 0.000 1.018 105 V CB -1.079 30.742 31.823 -0.002 0.000 0.641 105 V HN 0.207 nan 8.190 nan 0.000 0.445 106 V N -1.006 118.927 119.914 0.031 0.000 2.332 106 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 106 V C 2.201 178.306 176.094 0.019 0.000 1.055 106 V CA 2.567 64.883 62.300 0.026 0.000 1.038 106 V CB -0.809 31.053 31.823 0.064 0.000 0.651 106 V HN 0.666 nan 8.190 nan 0.000 0.450 107 Y N 0.291 120.591 120.300 -0.000 0.000 2.181 107 Y HA -0.201 4.348 4.550 -0.002 0.000 0.288 107 Y C 2.236 178.092 175.900 -0.074 0.000 1.146 107 Y CA 1.619 59.676 58.100 -0.072 0.000 1.164 107 Y CB -0.216 38.211 38.460 -0.055 0.000 0.982 107 Y HN 0.133 nan 8.280 nan 0.000 0.515 108 L N -0.150 121.050 121.223 -0.039 0.000 2.083 108 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 108 L C 2.193 178.947 176.870 -0.193 0.000 1.083 108 L CA 1.810 56.563 54.840 -0.144 0.000 0.752 108 L CB -0.455 41.477 42.059 -0.213 0.000 0.899 108 L HN 0.327 nan 8.230 nan 0.000 0.433 109 E N -0.821 119.282 120.200 -0.161 0.000 2.076 109 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 109 E C 1.657 178.164 176.600 -0.155 0.000 0.979 109 E CA 1.675 57.993 56.400 -0.136 0.000 0.807 109 E CB 0.115 29.757 29.700 -0.095 0.000 0.761 109 E HN 0.505 nan 8.360 nan 0.000 0.454 110 T N -3.081 111.362 114.554 -0.186 0.000 3.058 110 T HA 0.193 4.542 4.350 -0.002 0.000 0.278 110 T C 0.097 174.640 174.700 -0.261 0.000 0.974 110 T CA -0.293 61.703 62.100 -0.173 0.000 0.893 110 T CB 0.234 69.047 68.868 -0.092 0.000 1.138 110 T HN 0.068 nan 8.240 nan 0.000 0.529 111 E N 0.786 120.663 120.200 -0.538 0.000 2.476 111 E HA -0.144 4.204 4.350 -0.002 0.000 0.251 111 E C -0.658 175.720 176.600 -0.370 0.000 1.130 111 E CA 0.669 56.552 56.400 -0.862 0.000 0.736 111 E CB -1.831 27.575 29.700 -0.489 0.000 1.298 111 E HN 0.584 nan 8.360 nan 0.000 0.400 112 T N 0.132 114.584 114.554 -0.170 0.000 2.916 112 T HA 0.536 4.885 4.350 -0.002 0.000 0.292 112 T C -0.771 174.100 174.700 0.286 0.000 1.064 112 T CA -0.791 61.379 62.100 0.118 0.000 1.011 112 T CB 1.544 70.465 68.868 0.088 0.000 1.152 112 T HN 0.140 nan 8.240 nan 0.000 0.510 113 L N 3.229 124.738 121.223 0.476 0.000 2.278 113 L HA 0.555 4.894 4.340 -0.002 0.000 0.287 113 L C 0.060 177.118 176.870 0.315 0.000 1.072 113 L CA -0.385 54.758 54.840 0.504 0.000 0.819 113 L CB 0.487 42.835 42.059 0.481 0.000 1.176 113 L HN 0.469 nan 8.230 nan 0.000 0.435 114 V N 6.096 126.181 119.914 0.285 0.000 2.673 114 V HA 0.167 4.286 4.120 -0.002 0.000 0.303 114 V C 0.769 177.018 176.094 0.258 0.000 1.046 114 V CA 0.350 62.779 62.300 0.215 0.000 1.126 114 V CB 0.697 32.631 31.823 0.185 0.000 0.934 114 V HN 1.061 nan 8.190 nan 0.000 0.487 115 T N 3.982 118.619 114.554 0.138 0.000 2.860 115 T HA 0.194 4.543 4.350 -0.002 0.000 0.299 115 T C 1.151 175.797 174.700 -0.090 0.000 1.045 115 T CA 0.254 62.378 62.100 0.040 0.000 1.071 115 T CB 0.641 69.501 68.868 -0.014 0.000 0.985 115 T HN 0.808 nan 8.240 nan 0.000 0.537 116 R N 0.641 120.855 120.500 -0.477 0.000 2.105 116 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 116 R C 1.948 178.121 176.300 -0.213 0.000 1.135 116 R CA 1.934 57.650 56.100 -0.640 0.000 0.967 116 R CB -0.322 29.421 30.300 -0.928 0.000 0.861 116 R HN 0.833 nan 8.270 nan 0.000 0.442 117 E N 0.386 120.495 120.200 -0.152 0.000 2.106 117 E HA -0.110 4.238 4.350 -0.002 0.000 0.192 117 E C 1.867 178.442 176.600 -0.042 0.000 0.984 117 E CA 1.358 57.715 56.400 -0.072 0.000 0.806 117 E CB -0.253 29.412 29.700 -0.058 0.000 0.750 117 E HN 0.471 nan 8.360 nan 0.000 0.458 118 A N 0.712 123.510 122.820 -0.035 0.000 2.019 118 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 118 A C 2.387 179.953 177.584 -0.030 0.000 1.164 118 A CA 1.126 53.148 52.037 -0.024 0.000 0.644 118 A CB -0.527 18.469 19.000 -0.007 0.000 0.805 118 A HN 0.164 nan 8.150 nan 0.000 0.449 119 V N -0.746 119.166 119.914 -0.003 0.000 2.453 119 V HA -0.175 3.943 4.120 -0.002 0.000 0.247 119 V C 2.683 178.777 176.094 0.001 0.000 1.048 119 V CA 2.296 64.602 62.300 0.009 0.000 1.049 119 V CB -1.086 30.805 31.823 0.114 0.000 0.672 119 V HN 0.571 nan 8.190 nan 0.000 0.457 120 T N 0.003 114.566 114.554 0.015 0.000 2.720 120 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 120 T C 1.783 176.485 174.700 0.003 0.000 1.037 120 T CA 1.867 63.986 62.100 0.032 0.000 1.144 120 T CB -0.225 68.661 68.868 0.030 0.000 0.864 120 T HN 0.625 nan 8.240 nan 0.000 0.444 121 E N 0.313 120.499 120.200 -0.022 0.000 2.107 121 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 121 E C 2.175 178.737 176.600 -0.064 0.000 0.982 121 E CA 0.733 57.111 56.400 -0.036 0.000 0.809 121 E CB -0.190 29.488 29.700 -0.038 0.000 0.756 121 E HN 0.480 nan 8.360 nan 0.000 0.459 122 I N 0.978 121.482 120.570 -0.111 0.000 2.315 122 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 122 I C 2.046 178.073 176.117 -0.150 0.000 1.117 122 I CA 0.960 62.135 61.300 -0.210 0.000 1.404 122 I CB -0.008 37.745 38.000 -0.413 0.000 1.071 122 I HN 0.091 nan 8.210 nan 0.000 0.419 123 L N 0.310 121.490 121.223 -0.072 0.000 2.554 123 L HA 0.147 4.486 4.340 -0.002 0.000 0.226 123 L C 1.629 178.500 176.870 0.002 0.000 1.137 123 L CA 0.555 55.407 54.840 0.021 0.000 0.863 123 L CB -0.567 41.533 42.059 0.069 0.000 0.985 123 L HN 0.489 nan 8.230 nan 0.000 0.451 124 G N 1.403 110.193 108.800 -0.016 0.000 2.155 124 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 124 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 124 G C 0.454 175.336 174.900 -0.030 0.000 0.983 124 G CA 0.782 45.867 45.100 -0.026 0.000 0.676 124 G HN 0.506 nan 8.290 nan 0.000 0.528 125 I N -3.044 117.525 120.570 -0.002 0.000 3.502 125 I HA 0.844 5.013 4.170 -0.002 0.000 0.302 125 I C 0.357 176.507 176.117 0.054 0.000 1.170 125 I CA -1.270 60.049 61.300 0.031 0.000 0.953 125 I CB 0.855 38.933 38.000 0.129 0.000 1.475 125 I HN 0.057 nan 8.210 nan 0.000 0.657 126 E N 0.378 120.631 120.200 0.088 0.000 2.222 126 E HA 0.520 4.869 4.350 -0.002 0.000 0.272 126 E C -2.704 173.942 176.600 0.077 0.000 0.982 126 E CA -2.579 53.858 56.400 0.061 0.000 0.842 126 E CB 0.117 29.840 29.700 0.038 0.000 1.144 126 E HN 0.344 nan 8.360 nan 0.000 0.397 127 P HA -0.011 nan 4.420 nan 0.000 0.268 127 P C 0.024 177.368 177.300 0.075 0.000 1.208 127 P CA 0.112 63.238 63.100 0.044 0.000 0.777 127 P CB 0.323 32.034 31.700 0.019 0.000 0.875 128 D N 1.250 121.695 120.400 0.075 0.000 2.488 128 D HA -0.047 4.592 4.640 -0.002 0.000 0.260 128 D C 0.746 177.107 176.300 0.101 0.000 1.273 128 D CA 0.636 54.710 54.000 0.123 0.000 0.912 128 D CB -0.341 40.479 40.800 0.033 0.000 0.982 128 D HN 0.062 nan 8.370 nan 0.000 0.492 129 R N -0.940 119.602 120.500 0.070 0.000 2.451 129 R HA 0.169 4.508 4.340 -0.002 0.000 0.320 129 R C 0.424 176.739 176.300 0.026 0.000 0.731 129 R CA -0.030 56.096 56.100 0.043 0.000 0.978 129 R CB -0.075 30.240 30.300 0.024 0.000 1.654 129 R HN 0.010 nan 8.270 nan 0.000 0.520 130 E N -0.096 120.119 120.200 0.024 0.000 2.275 130 E HA 0.347 4.696 4.350 -0.002 0.000 0.239 130 E C 0.460 177.054 176.600 -0.011 0.000 0.897 130 E CA 0.814 57.218 56.400 0.006 0.000 1.044 130 E CB 0.331 30.037 29.700 0.010 0.000 1.416 130 E HN -0.053 nan 8.360 nan 0.000 0.513 131 K N -1.797 118.583 120.400 -0.034 0.000 2.073 131 K HA 0.356 4.675 4.320 -0.002 0.000 0.311 131 K C -0.747 175.784 176.600 -0.114 0.000 1.378 131 K CA 0.387 56.640 56.287 -0.057 0.000 0.724 131 K CB -0.016 32.467 32.500 -0.029 0.000 3.414 131 K HN 0.203 nan 8.250 nan 0.000 1.155 132 G N 0.693 109.459 108.800 -0.057 0.000 2.349 132 G HA2 0.470 4.429 3.960 -0.002 0.000 0.281 132 G HA3 0.470 4.429 3.960 -0.002 0.000 0.281 132 G C -0.881 174.071 174.900 0.087 0.000 1.182 132 G CA 0.262 45.347 45.100 -0.025 0.000 0.899 132 G HN 0.546 nan 8.290 nan 0.000 0.455 133 F N 2.364 122.245 119.950 -0.115 0.000 2.173 133 F HA -0.176 4.350 4.527 -0.001 0.000 0.477 133 F C 0.692 176.475 175.800 -0.028 0.000 1.237 133 F CA 0.561 58.580 58.000 0.032 0.000 1.543 133 F CB -1.200 37.854 39.000 0.090 0.000 2.432 133 F HN 0.948 nan 8.300 nan 0.000 0.736 134 H N 3.524 122.424 119.070 -0.284 0.000 2.812 134 H HA 0.824 5.379 4.556 -0.002 0.000 0.355 134 H C -1.253 174.084 175.328 0.015 0.000 1.207 134 H CA -1.584 54.403 56.048 -0.103 0.000 1.217 134 H CB 2.301 31.955 29.762 -0.179 0.000 1.874 134 H HN 0.499 nan 8.280 nan 0.000 0.581 135 L N 3.052 124.381 121.223 0.177 0.000 2.295 135 L HA 0.195 4.534 4.340 -0.002 0.000 0.281 135 L C -0.886 176.007 176.870 0.039 0.000 1.018 135 L CA -0.885 54.061 54.840 0.178 0.000 0.841 135 L CB 0.766 42.943 42.059 0.197 0.000 1.218 135 L HN 0.794 nan 8.230 nan 0.000 0.424 136 D N 3.259 123.674 120.400 0.025 0.000 2.358 136 D HA 0.045 4.684 4.640 -0.002 0.000 0.244 136 D C 1.182 177.542 176.300 0.099 0.000 1.163 136 D CA -0.622 53.370 54.000 -0.014 0.000 0.945 136 D CB 1.237 42.053 40.800 0.026 0.000 1.152 136 D HN 0.224 nan 8.370 nan 0.000 0.451 137 V N 0.986 120.941 119.914 0.068 0.000 2.324 137 V HA -0.286 3.833 4.120 -0.002 0.000 0.250 137 V C 2.259 178.461 176.094 0.180 0.000 1.060 137 V CA 2.133 64.507 62.300 0.123 0.000 1.042 137 V CB -0.793 31.067 31.823 0.061 0.000 0.650 137 V HN 0.578 nan 8.190 nan 0.000 0.450 138 E N 0.334 120.618 120.200 0.139 0.000 2.049 138 E HA -0.256 4.093 4.350 -0.002 0.000 0.198 138 E C 1.916 178.629 176.600 0.187 0.000 1.007 138 E CA 1.777 58.263 56.400 0.144 0.000 0.809 138 E CB -0.594 29.176 29.700 0.117 0.000 0.749 138 E HN 0.641 nan 8.360 nan 0.000 0.450 139 D N -0.312 120.229 120.400 0.236 0.000 2.234 139 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 139 D C 1.880 178.333 176.300 0.255 0.000 0.962 139 D CA 0.465 54.618 54.000 0.256 0.000 0.855 139 D CB -0.282 40.711 40.800 0.322 0.000 0.951 139 D HN 0.195 nan 8.370 nan 0.000 0.500 140 Y N 1.949 122.334 120.300 0.142 0.000 2.133 140 Y HA -0.140 4.409 4.550 -0.002 0.000 0.287 140 Y C 2.171 178.154 175.900 0.138 0.000 1.134 140 Y CA 1.268 59.444 58.100 0.127 0.000 1.133 140 Y CB -0.596 37.916 38.460 0.086 0.000 0.987 140 Y HN -0.151 nan 8.280 nan 0.000 0.502 141 L N -0.588 120.652 121.223 0.027 0.000 2.079 141 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 141 L C 2.490 179.426 176.870 0.110 0.000 1.081 141 L CA 1.585 56.426 54.840 0.001 0.000 0.752 141 L CB -0.750 41.390 42.059 0.135 0.000 0.896 141 L HN 0.181 nan 8.230 nan 0.000 0.433 142 S N 0.013 115.779 115.700 0.111 0.000 2.368 142 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 142 S C 2.049 176.686 174.600 0.063 0.000 1.030 142 S CA 1.209 59.467 58.200 0.096 0.000 0.999 142 S CB -0.564 62.703 63.200 0.111 0.000 0.844 142 S HN 0.615 nan 8.310 nan 0.000 0.459 143 G N 1.195 110.036 108.800 0.067 0.000 2.408 143 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 143 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 143 G C 1.405 176.358 174.900 0.089 0.000 1.150 143 G CA 0.871 46.035 45.100 0.105 0.000 0.776 143 G HN 0.432 nan 8.290 nan 0.000 0.542 144 V N 0.817 120.722 119.914 -0.015 0.000 2.427 144 V HA -0.069 4.050 4.120 -0.002 0.000 0.248 144 V C 2.858 178.999 176.094 0.078 0.000 1.051 144 V CA 1.142 63.454 62.300 0.021 0.000 1.048 144 V CB -0.328 31.440 31.823 -0.091 0.000 0.666 144 V HN 0.331 nan 8.190 nan 0.000 0.456 145 L N -0.663 120.595 121.223 0.058 0.000 2.093 145 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 145 L C 2.308 179.126 176.870 -0.087 0.000 1.085 145 L CA 1.596 56.413 54.840 -0.037 0.000 0.755 145 L CB -0.416 41.596 42.059 -0.078 0.000 0.904 145 L HN 0.267 nan 8.230 nan 0.000 0.435 146 I N -0.669 119.831 120.570 -0.117 0.000 2.394 146 I HA -0.292 3.877 4.170 -0.002 0.000 0.251 146 I C 2.447 178.328 176.117 -0.394 0.000 1.136 146 I CA 0.873 61.980 61.300 -0.320 0.000 1.425 146 I CB -0.120 37.614 38.000 -0.443 0.000 1.079 146 I HN 0.273 nan 8.210 nan 0.000 0.425 147 L N 0.900 122.086 121.223 -0.061 0.000 1.994 147 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 147 L C 2.835 179.700 176.870 -0.009 0.000 1.071 147 L CA 1.960 56.881 54.840 0.134 0.000 0.745 147 L CB -0.442 41.770 42.059 0.256 0.000 0.892 147 L HN 0.269 nan 8.230 nan 0.000 0.431 148 A N -0.507 122.311 122.820 -0.002 0.000 1.903 148 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 148 A C 2.353 179.904 177.584 -0.055 0.000 1.191 148 A CA 2.399 54.429 52.037 -0.011 0.000 0.638 148 A CB -0.916 18.071 19.000 -0.021 0.000 0.823 148 A HN 0.582 nan 8.150 nan 0.000 0.451 149 S N -0.626 115.009 115.700 -0.110 0.000 2.370 149 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 149 S C 1.939 176.469 174.600 -0.117 0.000 1.033 149 S CA 1.656 59.784 58.200 -0.121 0.000 1.011 149 S CB -0.327 62.771 63.200 -0.170 0.000 0.852 149 S HN 0.712 nan 8.310 nan 0.000 0.457 150 E N 1.018 121.119 120.200 -0.165 0.000 2.153 150 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 150 E C 1.740 178.314 176.600 -0.043 0.000 0.988 150 E CA 0.620 56.948 56.400 -0.120 0.000 0.811 150 E CB -0.323 29.247 29.700 -0.216 0.000 0.746 150 E HN 0.226 nan 8.360 nan 0.000 0.466 151 L N 0.288 121.477 121.223 -0.056 0.000 2.083 151 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 151 L C 2.302 179.199 176.870 0.045 0.000 1.083 151 L CA 1.771 56.612 54.840 0.002 0.000 0.752 151 L CB -0.971 41.076 42.059 -0.020 0.000 0.899 151 L HN 0.094 nan 8.230 nan 0.000 0.433 152 S N -0.794 114.915 115.700 0.016 0.000 2.359 152 S HA -0.270 4.199 4.470 -0.002 0.000 0.224 152 S C 2.094 176.698 174.600 0.007 0.000 1.035 152 S CA 1.506 59.717 58.200 0.018 0.000 1.018 152 S CB -0.421 62.778 63.200 -0.002 0.000 0.876 152 S HN 0.382 nan 8.310 nan 0.000 0.448 153 R N 0.964 121.445 120.500 -0.031 0.000 2.075 153 R HA 0.078 4.416 4.340 -0.002 0.000 0.232 153 R C 2.385 178.606 176.300 -0.133 0.000 1.126 153 R CA 0.927 56.954 56.100 -0.122 0.000 0.963 153 R CB -0.432 29.745 30.300 -0.205 0.000 0.858 153 R HN 0.386 nan 8.270 nan 0.000 0.435 154 L N 0.142 121.418 121.223 0.089 0.000 2.042 154 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 154 L C 2.338 179.343 176.870 0.225 0.000 1.076 154 L CA 1.931 57.002 54.840 0.384 0.000 0.749 154 L CB -0.449 41.884 42.059 0.456 0.000 0.893 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 S N -0.984 114.810 115.700 0.155 0.000 2.370 155 S HA -0.171 4.298 4.470 -0.002 0.000 0.226 155 S C 1.860 176.522 174.600 0.104 0.000 1.033 155 S CA 1.547 59.831 58.200 0.140 0.000 1.011 155 S CB -0.188 63.084 63.200 0.120 0.000 0.852 155 S HN 0.347 nan 8.310 nan 0.000 0.457 156 V N 2.129 122.077 119.914 0.057 0.000 2.343 156 V HA -0.124 3.995 4.120 -0.002 0.000 0.247 156 V C 2.184 178.307 176.094 0.048 0.000 1.051 156 V CA 2.049 64.371 62.300 0.036 0.000 1.036 156 V CB -0.997 30.825 31.823 -0.003 0.000 0.654 156 V HN 0.455 nan 8.190 nan 0.000 0.451 157 N N 0.075 118.800 118.700 0.041 0.000 2.188 157 N HA -0.107 4.632 4.740 -0.002 0.000 0.184 157 N C 2.047 177.629 175.510 0.120 0.000 1.018 157 N CA 1.429 54.522 53.050 0.072 0.000 0.858 157 N CB -0.331 38.205 38.487 0.080 0.000 0.989 157 N HN 0.336 nan 8.380 nan 0.000 0.426 158 S N -0.224 115.564 115.700 0.147 0.000 2.370 158 S HA -0.090 4.379 4.470 -0.002 0.000 0.226 158 S C 2.071 176.763 174.600 0.153 0.000 1.033 158 S CA 0.881 59.169 58.200 0.147 0.000 1.011 158 S CB -0.321 62.977 63.200 0.165 0.000 0.852 158 S HN 0.109 nan 8.310 nan 0.000 0.457 159 V N 0.913 120.935 119.914 0.180 0.000 2.427 159 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 159 V C 2.447 178.680 176.094 0.232 0.000 1.051 159 V CA 1.958 64.417 62.300 0.264 0.000 1.048 159 V CB -0.904 31.006 31.823 0.145 0.000 0.666 159 V HN 0.519 nan 8.190 nan 0.000 0.456 160 T N -0.540 114.095 114.554 0.135 0.000 3.160 160 T HA 0.184 4.532 4.350 -0.002 0.000 0.257 160 T C 0.923 175.675 174.700 0.088 0.000 1.147 160 T CA 0.834 62.995 62.100 0.102 0.000 1.064 160 T CB -0.267 68.641 68.868 0.067 0.000 0.949 160 T HN 0.460 nan 8.240 nan 0.000 0.526 161 A N -0.667 122.206 122.820 0.088 0.000 2.855 161 A HA 0.635 4.954 4.320 -0.002 0.000 0.301 161 A C 1.676 179.249 177.584 -0.020 0.000 1.076 161 A CA 0.305 52.370 52.037 0.047 0.000 1.004 161 A CB -0.705 18.335 19.000 0.066 0.000 1.152 161 A HN 0.576 nan 8.150 nan 0.000 0.531 162 G N 0.287 109.051 108.800 -0.059 0.000 2.542 162 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.251 162 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.251 162 G C 0.419 174.873 174.900 -0.745 0.000 1.016 162 G CA 0.853 45.744 45.100 -0.348 0.000 0.646 162 G HN 0.715 nan 8.290 nan 0.000 0.553 163 D N 0.013 120.228 120.400 -0.308 0.000 2.371 163 D HA 0.355 4.994 4.640 -0.002 0.000 0.256 163 D C 0.674 176.953 176.300 -0.035 0.000 1.193 163 D CA -0.347 53.535 54.000 -0.197 0.000 0.881 163 D CB 0.111 40.898 40.800 -0.021 0.000 1.143 163 D HN 0.259 nan 8.370 nan 0.000 0.473 164 Y N 1.405 121.776 120.300 0.119 0.000 2.481 164 Y HA 0.181 4.730 4.550 -0.002 0.000 0.247 164 Y C 2.156 178.214 175.900 0.264 0.000 1.151 164 Y CA -0.391 57.785 58.100 0.128 0.000 1.238 164 Y CB 0.066 38.599 38.460 0.121 0.000 1.179 164 Y HN 0.284 nan 8.280 nan 0.000 0.524 165 S N -0.153 115.762 115.700 0.358 0.000 2.404 165 S HA -0.061 4.408 4.470 -0.002 0.000 0.223 165 S C 2.090 176.889 174.600 0.332 0.000 1.040 165 S CA 0.658 59.072 58.200 0.357 0.000 0.957 165 S CB 0.057 63.377 63.200 0.199 0.000 0.826 165 S HN 0.290 nan 8.310 nan 0.000 0.491 166 R N 2.492 123.108 120.500 0.192 0.000 2.133 166 R HA -0.120 4.219 4.340 -0.002 0.000 0.245 166 R C -1.265 175.206 176.300 0.285 0.000 1.137 166 R CA 2.139 58.346 56.100 0.179 0.000 0.947 166 R CB -1.682 28.709 30.300 0.151 0.000 0.865 166 R HN 0.271 nan 8.270 nan 0.000 0.437 167 P HA -0.186 nan 4.420 nan 0.000 0.216 167 P C 1.040 178.493 177.300 0.255 0.000 1.153 167 P CA 1.158 64.393 63.100 0.225 0.000 0.858 167 P CB -0.082 31.714 31.700 0.160 0.000 0.789 168 L N -1.503 119.905 121.223 0.308 0.000 2.012 168 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 168 L C 2.356 179.356 176.870 0.216 0.000 1.073 168 L CA 2.261 57.257 54.840 0.260 0.000 0.748 168 L CB -1.971 40.258 42.059 0.283 0.000 0.891 168 L HN 0.168 nan 8.230 nan 0.000 0.431 169 H N -0.688 118.502 119.070 0.200 0.000 2.357 169 H HA -0.044 4.511 4.556 -0.002 0.000 0.301 169 H C 2.330 177.834 175.328 0.294 0.000 1.082 169 H CA 1.136 57.315 56.048 0.218 0.000 1.342 169 H CB -0.174 29.698 29.762 0.183 0.000 1.389 169 H HN 0.211 nan 8.280 nan 0.000 0.511 170 I N -0.568 120.254 120.570 0.419 0.000 2.226 170 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 170 I C 2.562 178.857 176.117 0.296 0.000 1.100 170 I CA 1.403 62.918 61.300 0.359 0.000 1.374 170 I CB -0.324 37.834 38.000 0.263 0.000 1.057 170 I HN 0.242 nan 8.210 nan 0.000 0.413 171 S N 0.289 116.126 115.700 0.228 0.000 2.359 171 S HA -0.215 4.254 4.470 -0.002 0.000 0.224 171 S C 2.090 176.788 174.600 0.163 0.000 1.035 171 S CA 2.394 60.694 58.200 0.166 0.000 1.018 171 S CB -0.382 62.900 63.200 0.137 0.000 0.876 171 S HN 0.433 nan 8.310 nan 0.000 0.448 172 T N 1.458 116.120 114.554 0.179 0.000 2.708 172 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 172 T C 1.352 176.177 174.700 0.208 0.000 1.037 172 T CA 1.516 63.711 62.100 0.158 0.000 1.146 172 T CB -0.624 68.323 68.868 0.132 0.000 0.865 172 T HN 0.499 nan 8.240 nan 0.000 0.435 173 F N 2.122 122.160 119.950 0.146 0.000 2.095 173 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 173 F C 1.977 177.839 175.800 0.104 0.000 1.104 173 F CA 0.993 59.089 58.000 0.160 0.000 1.232 173 F CB -0.438 38.701 39.000 0.233 0.000 0.987 173 F HN 0.031 nan 8.300 nan 0.000 0.475 174 I N 0.525 121.148 120.570 0.087 0.000 2.226 174 I HA -0.318 3.851 4.170 -0.002 0.000 0.245 174 I C 2.112 178.206 176.117 -0.038 0.000 1.100 174 I CA 1.335 62.621 61.300 -0.024 0.000 1.374 174 I CB -1.607 36.427 38.000 0.057 0.000 1.057 174 I HN 0.281 nan 8.210 nan 0.000 0.413 175 N N 0.915 119.621 118.700 0.010 0.000 2.309 175 N HA -0.157 4.582 4.740 -0.002 0.000 0.182 175 N C 1.676 177.187 175.510 0.001 0.000 1.018 175 N CA 0.953 54.013 53.050 0.017 0.000 0.876 175 N CB 0.039 38.548 38.487 0.036 0.000 0.972 175 N HN 0.537 nan 8.380 nan 0.000 0.434 176 E N 0.817 120.995 120.200 -0.036 0.000 2.107 176 E HA -0.058 4.290 4.350 -0.002 0.000 0.191 176 E C 2.105 178.662 176.600 -0.072 0.000 0.982 176 E CA 0.477 56.849 56.400 -0.047 0.000 0.809 176 E CB -0.038 29.631 29.700 -0.053 0.000 0.756 176 E HN 0.314 nan 8.360 nan 0.000 0.459 177 L N 1.181 122.316 121.223 -0.148 0.000 2.046 177 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 177 L C 2.413 179.386 176.870 0.172 0.000 1.077 177 L CA 1.118 55.932 54.840 -0.043 0.000 0.747 177 L CB -0.442 41.562 42.059 -0.093 0.000 0.896 177 L HN 0.112 nan 8.230 nan 0.000 0.432 178 D N -0.001 120.470 120.400 0.119 0.000 2.116 178 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 178 D C 2.253 178.660 176.300 0.179 0.000 0.998 178 D CA 1.630 55.736 54.000 0.177 0.000 0.836 178 D CB 0.120 40.973 40.800 0.088 0.000 0.951 178 D HN 0.129 nan 8.370 nan 0.000 0.449 179 S N -0.675 115.081 115.700 0.094 0.000 2.383 179 S HA -0.036 4.433 4.470 -0.002 0.000 0.227 179 S C 2.036 176.662 174.600 0.044 0.000 1.026 179 S CA 1.003 59.242 58.200 0.065 0.000 0.981 179 S CB -0.584 62.636 63.200 0.033 0.000 0.818 179 S HN 0.458 nan 8.310 nan 0.000 0.472 180 G N 1.074 109.885 108.800 0.018 0.000 2.433 180 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.216 180 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.216 180 G C 1.105 175.928 174.900 -0.129 0.000 1.186 180 G CA 0.595 45.647 45.100 -0.080 0.000 0.779 180 G HN 0.489 nan 8.290 nan 0.000 0.543 181 F N 0.723 120.600 119.950 -0.122 0.000 2.202 181 F HA 0.005 4.531 4.527 -0.002 0.000 0.301 181 F C 2.730 178.386 175.800 -0.241 0.000 1.082 181 F CA 1.269 59.101 58.000 -0.280 0.000 1.313 181 F CB -0.071 38.614 39.000 -0.525 0.000 1.024 181 F HN 0.014 nan 8.300 nan 0.000 0.495 182 R N 0.828 121.387 120.500 0.098 0.000 2.127 182 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 182 R C 1.872 178.190 176.300 0.030 0.000 1.134 182 R CA 1.303 57.461 56.100 0.096 0.000 0.975 182 R CB -0.715 29.648 30.300 0.106 0.000 0.865 182 R HN 0.321 nan 8.270 nan 0.000 0.447 183 L N 0.054 121.273 121.223 -0.008 0.000 2.291 183 L HA 0.021 4.359 4.340 -0.002 0.000 0.214 183 L C 0.548 177.395 176.870 -0.039 0.000 1.120 183 L CA 0.181 55.007 54.840 -0.023 0.000 0.799 183 L CB -0.285 41.751 42.059 -0.039 0.000 0.925 183 L HN 0.105 nan 8.230 nan 0.000 0.446 184 L N -0.019 121.163 121.223 -0.068 0.000 2.418 184 L HA 0.081 4.420 4.340 -0.002 0.000 0.265 184 L C 1.302 178.150 176.870 -0.036 0.000 1.143 184 L CA -0.133 54.664 54.840 -0.072 0.000 0.809 184 L CB 0.432 42.416 42.059 -0.124 0.000 1.124 184 L HN 0.049 nan 8.230 nan 0.000 0.456 185 N N 1.594 120.282 118.700 -0.021 0.000 2.409 185 N HA 0.033 4.772 4.740 -0.002 0.000 0.174 185 N C 1.080 176.597 175.510 0.012 0.000 1.037 185 N CA 0.215 53.267 53.050 0.003 0.000 0.898 185 N CB 0.277 38.765 38.487 0.003 0.000 1.010 185 N HN 0.595 nan 8.380 nan 0.000 0.445 186 L N 0.859 122.082 121.223 0.001 0.000 3.781 186 L HA -0.236 4.103 4.340 -0.002 0.000 0.426 186 L C 0.124 177.014 176.870 0.035 0.000 1.197 186 L CA 0.163 55.015 54.840 0.020 0.000 0.907 186 L CB -1.156 40.916 42.059 0.021 0.000 1.812 186 L HN 0.075 nan 8.230 nan 0.000 0.956 187 K N 2.333 122.747 120.400 0.022 0.000 3.358 187 K HA 0.088 4.407 4.320 -0.002 0.000 0.297 187 K C 0.022 176.632 176.600 0.017 0.000 1.064 187 K CA 0.312 56.612 56.287 0.021 0.000 1.144 187 K CB -0.259 32.248 32.500 0.012 0.000 1.289 187 K HN 0.723 nan 8.250 nan 0.000 0.372 188 N N -0.971 117.744 118.700 0.026 0.000 2.846 188 N HA 0.282 5.021 4.740 -0.002 0.000 0.248 188 N C -1.655 173.875 175.510 0.032 0.000 1.097 188 N CA -0.851 52.211 53.050 0.021 0.000 1.013 188 N CB 0.882 39.376 38.487 0.011 0.000 1.686 188 N HN -0.042 nan 8.380 nan 0.000 0.520 189 D N -0.673 119.742 120.400 0.026 0.000 10.579 189 D HA -0.160 4.479 4.640 -0.002 0.000 0.361 189 D C 0.439 176.763 176.300 0.041 0.000 3.052 189 D CA 1.261 55.280 54.000 0.032 0.000 2.480 189 D CB -0.590 40.234 40.800 0.040 0.000 1.162 189 D HN 0.768 nan 8.370 nan 0.000 0.997 190 S N -0.684 115.039 115.700 0.039 0.000 2.603 190 S HA -0.098 4.370 4.470 -0.002 0.000 0.229 190 S C 1.809 176.442 174.600 0.054 0.000 0.972 190 S CA 0.676 58.900 58.200 0.039 0.000 0.935 190 S CB 0.070 63.289 63.200 0.031 0.000 0.769 190 S HN 0.469 nan 8.310 nan 0.000 0.536 191 L N 1.844 123.108 121.223 0.068 0.000 2.131 191 L HA 0.138 4.476 4.340 -0.002 0.000 0.210 191 L C 2.529 179.462 176.870 0.106 0.000 1.092 191 L CA 1.528 56.421 54.840 0.088 0.000 0.759 191 L CB -0.677 41.443 42.059 0.102 0.000 0.903 191 L HN 0.255 nan 8.230 nan 0.000 0.435 192 R N -0.680 119.884 120.500 0.106 0.000 2.115 192 R HA -0.138 4.201 4.340 -0.002 0.000 0.230 192 R C 2.229 178.601 176.300 0.121 0.000 1.111 192 R CA 1.401 57.592 56.100 0.151 0.000 0.976 192 R CB -0.012 30.356 30.300 0.113 0.000 0.870 192 R HN 0.378 nan 8.270 nan 0.000 0.445 193 K N -0.392 120.047 120.400 0.065 0.000 2.025 193 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 193 K C 2.192 178.799 176.600 0.011 0.000 1.049 193 K CA 1.294 57.597 56.287 0.027 0.000 0.933 193 K CB -0.081 32.428 32.500 0.016 0.000 0.714 193 K HN 0.119 nan 8.250 nan 0.000 0.438 194 R N -0.165 120.349 120.500 0.023 0.000 2.081 194 R HA -0.171 4.167 4.340 -0.002 0.000 0.235 194 R C 2.357 178.641 176.300 -0.025 0.000 1.131 194 R CA 1.510 57.605 56.100 -0.007 0.000 0.960 194 R CB -0.408 29.895 30.300 0.004 0.000 0.856 194 R HN 0.256 nan 8.270 nan 0.000 0.436 195 Y N 2.478 122.677 120.300 -0.169 0.000 2.128 195 Y HA -0.246 4.303 4.550 -0.003 0.000 0.284 195 Y C 1.405 177.193 175.900 -0.186 0.000 1.154 195 Y CA 1.600 59.526 58.100 -0.289 0.000 1.149 195 Y CB -0.508 37.809 38.460 -0.239 0.000 0.976 195 Y HN 0.032 nan 8.280 nan 0.000 0.505 196 D N -0.352 119.881 120.400 -0.279 0.000 2.354 196 D HA -0.116 4.523 4.640 -0.002 0.000 0.216 196 D C 2.149 178.363 176.300 -0.143 0.000 0.970 196 D CA 1.316 55.127 54.000 -0.316 0.000 0.905 196 D CB -0.678 40.038 40.800 -0.141 0.000 0.903 196 D HN 0.563 nan 8.370 nan 0.000 0.508 197 G N 0.059 108.807 108.800 -0.087 0.000 2.838 197 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.210 197 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.210 197 G C 1.451 176.355 174.900 0.007 0.000 1.153 197 G CA -0.182 44.933 45.100 0.026 0.000 0.778 197 G HN 0.208 nan 8.290 nan 0.000 0.539 198 L N 0.698 121.850 121.223 -0.118 0.000 2.141 198 L HA 0.080 4.419 4.340 -0.002 0.000 0.209 198 L C 2.435 179.252 176.870 -0.090 0.000 1.094 198 L CA 1.495 56.267 54.840 -0.113 0.000 0.763 198 L CB -0.149 41.816 42.059 -0.156 0.000 0.908 198 L HN -0.060 nan 8.230 nan 0.000 0.437 199 K N -0.886 119.420 120.400 -0.156 0.000 2.103 199 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 199 K C 2.124 178.632 176.600 -0.153 0.000 1.048 199 K CA 1.794 57.972 56.287 -0.183 0.000 0.930 199 K CB -0.969 31.360 32.500 -0.285 0.000 0.716 199 K HN 0.389 nan 8.250 nan 0.000 0.444 200 Y N 2.234 122.464 120.300 -0.117 0.000 2.114 200 Y HA -0.203 4.346 4.550 -0.002 0.000 0.284 200 Y C 2.228 178.083 175.900 -0.075 0.000 1.143 200 Y CA 1.602 59.647 58.100 -0.092 0.000 1.135 200 Y CB -0.253 38.152 38.460 -0.092 0.000 0.980 200 Y HN 0.135 nan 8.280 nan 0.000 0.499 201 D N -0.535 119.922 120.400 0.094 0.000 2.144 201 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 201 D C 2.326 178.636 176.300 0.016 0.000 0.984 201 D CA 1.411 55.431 54.000 0.034 0.000 0.834 201 D CB -0.438 40.363 40.800 0.002 0.000 0.955 201 D HN 0.179 nan 8.370 nan 0.000 0.465 202 V N 1.356 121.267 119.914 -0.005 0.000 2.287 202 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 202 V C 2.384 178.470 176.094 -0.012 0.000 1.053 202 V CA 1.685 63.980 62.300 -0.009 0.000 1.027 202 V CB -0.361 31.444 31.823 -0.030 0.000 0.646 202 V HN 0.173 nan 8.190 nan 0.000 0.447 203 K N -0.316 120.061 120.400 -0.039 0.000 2.057 203 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 203 K C 2.368 178.956 176.600 -0.020 0.000 1.050 203 K CA 0.916 57.173 56.287 -0.049 0.000 0.935 203 K CB -0.242 32.201 32.500 -0.095 0.000 0.715 203 K HN 0.155 nan 8.250 nan 0.000 0.439 204 K N 1.396 121.799 120.400 0.005 0.000 2.032 204 K HA -0.121 4.198 4.320 -0.002 0.000 0.209 204 K C 1.941 178.556 176.600 0.025 0.000 1.048 204 K CA 1.312 57.609 56.287 0.017 0.000 0.927 204 K CB -0.349 32.169 32.500 0.028 0.000 0.712 204 K HN -0.036 nan 8.250 nan 0.000 0.441 205 V N 1.452 121.386 119.914 0.034 0.000 2.427 205 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 205 V C 2.116 178.248 176.094 0.063 0.000 1.051 205 V CA 1.748 64.082 62.300 0.056 0.000 1.048 205 V CB -0.389 31.476 31.823 0.070 0.000 0.666 205 V HN 0.380 nan 8.190 nan 0.000 0.456 206 E N -0.138 120.090 120.200 0.046 0.000 2.150 206 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 206 E C 2.175 178.815 176.600 0.067 0.000 0.985 206 E CA 1.121 57.553 56.400 0.055 0.000 0.814 206 E CB -0.082 29.633 29.700 0.026 0.000 0.752 206 E HN 0.675 nan 8.360 nan 0.000 0.466 207 E N 0.269 120.489 120.200 0.034 0.000 2.150 207 E HA -0.135 4.213 4.350 -0.002 0.000 0.193 207 E C 2.094 178.766 176.600 0.119 0.000 0.985 207 E CA 0.689 57.112 56.400 0.038 0.000 0.814 207 E CB 0.175 29.863 29.700 -0.019 0.000 0.752 207 E HN 0.044 nan 8.360 nan 0.000 0.466 208 V N 0.566 120.528 119.914 0.080 0.000 2.343 208 V HA -0.227 3.891 4.120 -0.002 0.000 0.247 208 V C 2.234 178.358 176.094 0.049 0.000 1.051 208 V CA 1.307 63.645 62.300 0.062 0.000 1.036 208 V CB -0.220 31.638 31.823 0.058 0.000 0.654 208 V HN 0.153 nan 8.190 nan 0.000 0.451 209 V N -0.721 119.240 119.914 0.078 0.000 2.427 209 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 209 V C 2.191 178.320 176.094 0.058 0.000 1.051 209 V CA 2.351 64.689 62.300 0.063 0.000 1.048 209 V CB -0.916 30.976 31.823 0.114 0.000 0.666 209 V HN 0.680 nan 8.190 nan 0.000 0.456 210 Y N 1.784 122.073 120.300 -0.018 0.000 2.081 210 Y HA -0.301 4.248 4.550 -0.001 0.000 0.280 210 Y C 2.387 178.254 175.900 -0.056 0.000 1.163 210 Y CA 2.230 60.317 58.100 -0.021 0.000 1.135 210 Y CB -0.456 37.995 38.460 -0.014 0.000 0.970 210 Y HN 0.303 nan 8.280 nan 0.000 0.498 211 D N 0.175 120.583 120.400 0.014 0.000 2.123 211 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 211 D C 2.106 178.244 176.300 -0.270 0.000 0.992 211 D CA 1.527 55.447 54.000 -0.133 0.000 0.833 211 D CB -0.305 40.478 40.800 -0.029 0.000 0.954 211 D HN 0.338 nan 8.370 nan 0.000 0.455 212 L N 0.963 122.001 121.223 -0.309 0.000 2.072 212 L HA -0.093 4.245 4.340 -0.002 0.000 0.205 212 L C 2.415 178.976 176.870 -0.516 0.000 1.079 212 L CA 1.261 55.758 54.840 -0.571 0.000 0.752 212 L CB -1.013 40.577 42.059 -0.781 0.000 0.906 212 L HN 0.021 nan 8.230 nan 0.000 0.436 213 S N -1.240 114.303 115.700 -0.262 0.000 2.603 213 S HA -0.080 4.388 4.470 -0.002 0.000 0.229 213 S C 1.756 176.288 174.600 -0.113 0.000 0.972 213 S CA 0.115 58.300 58.200 -0.026 0.000 0.935 213 S CB -0.813 62.427 63.200 0.066 0.000 0.769 213 S HN 0.227 nan 8.310 nan 0.000 0.536 214 I N 1.758 122.174 120.570 -0.257 0.000 3.294 214 I HA 0.036 4.205 4.170 -0.002 0.000 0.287 214 I C 1.863 177.897 176.117 -0.138 0.000 1.328 214 I CA 0.353 61.490 61.300 -0.272 0.000 1.375 214 I CB -0.412 37.386 38.000 -0.338 0.000 1.045 214 I HN 0.322 nan 8.210 nan 0.000 0.522 215 R N -1.433 119.028 120.500 -0.066 0.000 3.007 215 R HA 0.441 4.780 4.340 -0.002 0.000 0.162 215 R C 1.152 177.497 176.300 0.076 0.000 1.083 215 R CA 0.574 56.676 56.100 0.004 0.000 1.093 215 R CB -0.105 30.202 30.300 0.011 0.000 1.305 215 R HN 0.153 nan 8.270 nan 0.000 0.511 216 G N 0.543 109.466 108.800 0.205 0.000 5.482 216 G HA2 0.314 4.273 3.960 -0.002 0.000 0.208 216 G HA3 0.314 4.273 3.960 -0.002 0.000 0.208 216 G C -0.812 174.207 174.900 0.199 0.000 0.756 216 G CA -0.260 44.940 45.100 0.167 0.000 0.682 216 G HN -0.081 nan 8.290 nan 0.000 0.405 217 F N 0.000 119.939 119.950 -0.018 0.000 2.286 217 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 217 F CA 0.000 58.002 58.000 0.003 0.000 1.383 217 F CB 0.000 39.004 39.000 0.007 0.000 1.145 217 F HN 0.000 nan 8.300 nan 0.000 0.574