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 1bjy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALTDRPAA PDENLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.049 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 R N 0.525 120.996 120.500 -0.049 0.000 2.539 3 R HA 0.518 4.858 4.340 -0.000 0.000 0.275 3 R C -1.115 175.126 176.300 -0.097 0.000 1.077 3 R CA -0.123 55.941 56.100 -0.060 0.000 1.097 3 R CB 0.136 30.412 30.300 -0.039 0.000 1.018 3 R HN 0.558 nan 8.270 nan 0.000 0.483 4 L N 5.476 126.611 121.223 -0.147 0.000 2.495 4 L HA 0.306 4.646 4.340 -0.000 0.000 0.248 4 L C -0.778 175.944 176.870 -0.246 0.000 1.229 4 L CA -0.890 53.771 54.840 -0.298 0.000 0.942 4 L CB 0.373 42.075 42.059 -0.595 0.000 1.242 4 L HN 0.676 nan 8.230 nan 0.000 0.484 5 N N 0.145 118.793 118.700 -0.086 0.000 2.525 5 N HA 0.346 5.086 4.740 -0.000 0.000 0.288 5 N C 0.805 176.324 175.510 0.014 0.000 1.242 5 N CA -1.022 52.041 53.050 0.021 0.000 0.905 5 N CB 0.963 39.468 38.487 0.030 0.000 1.258 5 N HN 0.152 nan 8.380 nan 0.000 0.551 6 R N -0.057 120.472 120.500 0.049 0.000 2.112 6 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 6 R C 1.618 177.919 176.300 0.002 0.000 1.137 6 R CA 2.118 58.236 56.100 0.030 0.000 0.944 6 R CB -0.266 30.052 30.300 0.030 0.000 0.857 6 R HN 0.836 nan 8.270 nan 0.000 0.435 7 E N -0.385 119.815 120.200 -0.001 0.000 2.038 7 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 7 E C 1.809 178.398 176.600 -0.017 0.000 1.000 7 E CA 1.994 58.389 56.400 -0.009 0.000 0.803 7 E CB -0.017 29.681 29.700 -0.004 0.000 0.750 7 E HN 0.322 nan 8.360 nan 0.000 0.448 8 S N -0.248 115.438 115.700 -0.024 0.000 2.383 8 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 8 S C 2.014 176.590 174.600 -0.040 0.000 1.026 8 S CA 0.949 59.130 58.200 -0.031 0.000 0.981 8 S CB -0.041 63.135 63.200 -0.041 0.000 0.818 8 S HN 0.138 nan 8.310 nan 0.000 0.472 9 V N 2.447 122.333 119.914 -0.047 0.000 2.295 9 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 9 V C 2.208 178.281 176.094 -0.035 0.000 1.049 9 V CA 1.303 63.577 62.300 -0.044 0.000 1.024 9 V CB -0.591 31.211 31.823 -0.036 0.000 0.648 9 V HN 0.424 nan 8.190 nan 0.000 0.447 10 I N 0.221 120.771 120.570 -0.034 0.000 2.202 10 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 10 I C 2.332 178.414 176.117 -0.059 0.000 1.091 10 I CA 1.611 62.882 61.300 -0.048 0.000 1.368 10 I CB -1.363 36.610 38.000 -0.045 0.000 1.058 10 I HN 0.334 nan 8.210 nan 0.000 0.410 11 D N 1.364 121.740 120.400 -0.040 0.000 2.116 11 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 11 D C 2.270 178.550 176.300 -0.034 0.000 0.998 11 D CA 1.765 55.747 54.000 -0.031 0.000 0.836 11 D CB -0.162 40.633 40.800 -0.008 0.000 0.951 11 D HN 0.320 nan 8.370 nan 0.000 0.449 12 A N 0.828 123.629 122.820 -0.031 0.000 1.933 12 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 12 A C 2.301 179.864 177.584 -0.034 0.000 1.175 12 A CA 2.249 54.270 52.037 -0.026 0.000 0.628 12 A CB -0.705 18.280 19.000 -0.025 0.000 0.814 12 A HN 0.244 nan 8.150 nan 0.000 0.444 13 A N -0.836 121.956 122.820 -0.047 0.000 1.930 13 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 13 A C 2.033 179.560 177.584 -0.095 0.000 1.175 13 A CA 1.622 53.625 52.037 -0.057 0.000 0.627 13 A CB -0.479 18.487 19.000 -0.057 0.000 0.815 13 A HN 0.399 nan 8.150 nan 0.000 0.443 14 L N -0.392 120.743 121.223 -0.145 0.000 2.093 14 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 14 L C 2.393 179.178 176.870 -0.141 0.000 1.085 14 L CA 2.126 56.798 54.840 -0.279 0.000 0.755 14 L CB -0.545 41.263 42.059 -0.418 0.000 0.904 14 L HN 0.587 nan 8.230 nan 0.000 0.435 15 E N -0.701 119.471 120.200 -0.047 0.000 2.072 15 E HA -0.245 4.104 4.350 -0.000 0.000 0.191 15 E C 2.190 178.797 176.600 0.011 0.000 0.985 15 E CA 0.932 57.341 56.400 0.016 0.000 0.801 15 E CB -0.065 29.645 29.700 0.017 0.000 0.750 15 E HN 0.282 nan 8.360 nan 0.000 0.452 16 L N 0.889 122.106 121.223 -0.010 0.000 2.093 16 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 16 L C 2.227 179.097 176.870 -0.001 0.000 1.085 16 L CA 1.194 56.032 54.840 -0.004 0.000 0.755 16 L CB -0.511 41.542 42.059 -0.010 0.000 0.904 16 L HN 0.262 nan 8.230 nan 0.000 0.435 17 L N -0.049 121.164 121.223 -0.016 0.000 2.046 17 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 17 L C 1.500 178.389 176.870 0.032 0.000 1.077 17 L CA 1.655 56.491 54.840 -0.006 0.000 0.747 17 L CB -0.950 41.083 42.059 -0.044 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 N N -0.087 118.650 118.700 0.061 0.000 2.484 18 N HA 0.009 4.749 4.740 -0.000 0.000 0.245 18 N C 0.859 176.403 175.510 0.056 0.000 1.184 18 N CA 0.307 53.416 53.050 0.099 0.000 0.884 18 N CB -0.069 38.535 38.487 0.194 0.000 1.182 18 N HN 0.600 nan 8.380 nan 0.000 0.493 19 E N -2.405 117.815 120.200 0.034 0.000 2.521 19 E HA -0.021 4.329 4.350 -0.000 0.000 0.199 19 E C 0.362 176.970 176.600 0.013 0.000 1.006 19 E CA 0.553 56.966 56.400 0.021 0.000 1.630 19 E CB 0.111 29.822 29.700 0.019 0.000 2.725 19 E HN 0.382 nan 8.360 nan 0.000 1.103 20 T N -2.094 112.468 114.554 0.012 0.000 2.954 20 T HA 0.458 4.807 4.350 -0.000 0.000 0.252 20 T C 0.929 175.633 174.700 0.007 0.000 0.983 20 T CA 0.605 62.709 62.100 0.007 0.000 0.941 20 T CB 1.460 70.331 68.868 0.005 0.000 1.141 20 T HN 0.377 nan 8.240 nan 0.000 0.500 21 G N 1.536 110.343 108.800 0.012 0.000 2.814 21 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.677 21 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.677 21 G C 0.462 175.367 174.900 0.009 0.000 1.429 21 G CA -0.241 44.867 45.100 0.013 0.000 0.868 21 G HN 0.537 nan 8.290 nan 0.000 0.553 22 I N -0.212 120.364 120.570 0.010 0.000 2.248 22 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 22 I C 2.009 178.130 176.117 0.005 0.000 1.107 22 I CA 2.485 63.790 61.300 0.007 0.000 1.373 22 I CB -0.105 37.902 38.000 0.010 0.000 1.055 22 I HN 0.614 nan 8.210 nan 0.000 0.418 23 D N 0.188 120.591 120.400 0.005 0.000 2.234 23 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 23 D C 2.010 178.312 176.300 0.004 0.000 0.962 23 D CA 1.205 55.208 54.000 0.004 0.000 0.855 23 D CB -0.058 40.744 40.800 0.003 0.000 0.951 23 D HN 0.542 nan 8.370 nan 0.000 0.500 24 G N 1.115 109.917 108.800 0.004 0.000 2.430 24 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 24 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 24 G C 0.840 175.742 174.900 0.004 0.000 1.146 24 G CA -0.206 44.897 45.100 0.004 0.000 0.793 24 G HN 0.153 nan 8.290 nan 0.000 0.537 25 L N 3.216 124.441 121.223 0.003 0.000 2.562 25 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 25 L C 0.337 177.211 176.870 0.006 0.000 1.167 25 L CA 0.275 55.116 54.840 0.002 0.000 0.917 25 L CB 0.032 42.090 42.059 -0.002 0.000 1.187 25 L HN 0.178 nan 8.230 nan 0.000 0.482 26 T N -0.614 113.945 114.554 0.009 0.000 2.903 26 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 26 T C 1.095 175.807 174.700 0.019 0.000 1.093 26 T CA -0.138 61.970 62.100 0.014 0.000 1.002 26 T CB 1.248 70.125 68.868 0.014 0.000 1.127 26 T HN 0.597 nan 8.240 nan 0.000 0.488 27 T N -0.151 114.420 114.554 0.029 0.000 2.737 27 T HA -0.234 4.115 4.350 -0.000 0.000 0.269 27 T C 1.831 176.554 174.700 0.039 0.000 1.040 27 T CA 1.291 63.416 62.100 0.041 0.000 1.142 27 T CB -0.442 68.462 68.868 0.061 0.000 0.861 27 T HN 0.730 nan 8.240 nan 0.000 0.456 28 R N 1.556 122.076 120.500 0.032 0.000 2.083 28 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 28 R C 2.484 178.796 176.300 0.020 0.000 1.137 28 R CA 1.579 57.695 56.100 0.027 0.000 0.951 28 R CB -0.198 30.114 30.300 0.020 0.000 0.851 28 R HN 0.429 nan 8.270 nan 0.000 0.434 29 K N 0.224 120.634 120.400 0.016 0.000 2.097 29 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 29 K C 2.081 178.687 176.600 0.010 0.000 1.050 29 K CA 1.027 57.321 56.287 0.011 0.000 0.938 29 K CB -0.184 32.321 32.500 0.008 0.000 0.718 29 K HN 0.132 nan 8.250 nan 0.000 0.442 30 L N 1.183 122.413 121.223 0.012 0.000 2.056 30 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 30 L C 2.233 179.110 176.870 0.012 0.000 1.078 30 L CA 1.647 56.492 54.840 0.009 0.000 0.749 30 L CB -0.700 41.365 42.059 0.010 0.000 0.901 30 L HN 0.100 nan 8.230 nan 0.000 0.433 31 A N -0.921 121.913 122.820 0.022 0.000 1.917 31 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 31 A C 2.179 179.771 177.584 0.014 0.000 1.182 31 A CA 2.159 54.211 52.037 0.025 0.000 0.633 31 A CB -0.664 18.359 19.000 0.038 0.000 0.819 31 A HN 0.679 nan 8.150 nan 0.000 0.448 32 Q N -0.871 118.936 119.800 0.012 0.000 2.084 32 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 32 Q C 2.232 178.233 176.000 0.003 0.000 0.978 32 Q CA 1.707 57.514 55.803 0.007 0.000 0.844 32 Q CB -0.206 28.536 28.738 0.007 0.000 0.898 32 Q HN 0.734 nan 8.270 nan 0.000 0.426 33 K N 0.930 121.331 120.400 0.002 0.000 2.097 33 K HA -0.119 4.200 4.320 -0.000 0.000 0.206 33 K C 1.818 178.414 176.600 -0.006 0.000 1.049 33 K CA 0.914 57.200 56.287 -0.002 0.000 0.933 33 K CB 0.018 32.517 32.500 -0.002 0.000 0.717 33 K HN 0.161 nan 8.250 nan 0.000 0.442 34 L N -0.107 121.111 121.223 -0.009 0.000 2.478 34 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 34 L C 0.700 177.561 176.870 -0.016 0.000 1.140 34 L CA 0.498 55.328 54.840 -0.017 0.000 0.842 34 L CB -0.068 41.975 42.059 -0.026 0.000 0.953 34 L HN 0.528 nan 8.230 nan 0.000 0.452 35 G N 1.727 110.522 108.800 -0.008 0.000 2.417 35 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.291 35 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.291 35 G C -0.228 174.670 174.900 -0.004 0.000 1.094 35 G CA 0.416 45.513 45.100 -0.006 0.000 1.146 35 G HN 0.440 nan 8.290 nan 0.000 0.519 36 I N -4.385 116.187 120.570 0.003 0.000 3.181 36 I HA 0.742 4.912 4.170 -0.000 0.000 0.311 36 I C -0.226 175.904 176.117 0.022 0.000 1.287 36 I CA -1.588 59.718 61.300 0.010 0.000 0.958 36 I CB 1.599 39.607 38.000 0.014 0.000 1.294 36 I HN 0.015 nan 8.210 nan 0.000 0.467 37 E N 1.707 121.925 120.200 0.029 0.000 2.283 37 E HA 0.212 4.562 4.350 -0.000 0.000 0.271 37 E C 0.045 176.681 176.600 0.059 0.000 1.031 37 E CA -0.602 55.819 56.400 0.035 0.000 0.868 37 E CB 1.484 31.201 29.700 0.029 0.000 1.094 37 E HN 0.603 nan 8.360 nan 0.000 0.401 38 Q N 0.683 120.518 119.800 0.057 0.000 2.096 38 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 38 Q C -0.753 175.320 176.000 0.121 0.000 0.993 38 Q CA 1.730 57.581 55.803 0.081 0.000 0.862 38 Q CB -1.371 27.399 28.738 0.053 0.000 0.915 38 Q HN 0.411 nan 8.270 nan 0.000 0.416 39 P HA -0.102 nan 4.420 nan 0.000 0.218 39 P C 1.223 178.650 177.300 0.212 0.000 1.148 39 P CA 1.393 64.575 63.100 0.137 0.000 0.822 39 P CB -0.113 31.632 31.700 0.074 0.000 0.784 40 T N -0.217 114.432 114.554 0.158 0.000 2.737 40 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 40 T C 1.665 176.538 174.700 0.288 0.000 1.038 40 T CA 0.958 63.160 62.100 0.169 0.000 1.144 40 T CB -0.906 68.017 68.868 0.092 0.000 0.866 40 T HN 0.019 nan 8.240 nan 0.000 0.434 41 L N 0.423 121.790 121.223 0.240 0.000 2.046 41 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 41 L C 2.167 179.218 176.870 0.301 0.000 1.077 41 L CA 1.589 56.582 54.840 0.255 0.000 0.747 41 L CB -0.806 41.349 42.059 0.159 0.000 0.896 41 L HN 0.332 nan 8.230 nan 0.000 0.432 42 Y N -1.612 118.786 120.300 0.163 0.000 2.315 42 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 42 Y C 2.177 178.159 175.900 0.138 0.000 1.154 42 Y CA 1.780 59.953 58.100 0.121 0.000 1.229 42 Y CB -0.609 37.902 38.460 0.084 0.000 0.980 42 Y HN 0.418 nan 8.280 nan 0.000 0.540 43 W N 0.425 121.705 121.300 -0.034 0.000 2.363 43 W HA -0.228 4.432 4.660 -0.000 0.000 0.296 43 W C 2.222 178.517 176.519 -0.372 0.000 1.212 43 W CA 2.447 59.658 57.345 -0.224 0.000 1.260 43 W CB -0.220 29.125 29.460 -0.192 0.000 1.131 43 W HN 0.169 nan 8.180 nan 0.000 0.530 44 H N -2.034 117.176 119.070 0.234 0.000 2.388 44 H HA 0.151 4.707 4.556 -0.000 0.000 0.304 44 H C 0.062 175.368 175.328 -0.036 0.000 1.049 44 H CA 1.137 57.264 56.048 0.132 0.000 1.371 44 H CB -0.407 29.470 29.762 0.193 0.000 1.436 44 H HN -0.241 nan 8.280 nan 0.000 0.544 45 V N 3.492 123.457 119.914 0.085 0.000 2.304 45 V HA 0.083 4.203 4.120 -0.000 0.000 0.278 45 V C 0.853 176.905 176.094 -0.071 0.000 1.018 45 V CA -0.513 61.791 62.300 0.008 0.000 0.814 45 V CB 1.883 33.738 31.823 0.053 0.000 1.021 45 V HN 0.163 nan 8.190 nan 0.000 0.440 46 K N 3.406 123.705 120.400 -0.169 0.000 2.147 46 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 46 K C 0.587 177.188 176.600 0.002 0.000 1.049 46 K CA 1.292 57.445 56.287 -0.223 0.000 0.936 46 K CB -0.067 32.309 32.500 -0.208 0.000 0.722 46 K HN 0.981 nan 8.250 nan 0.000 0.446 47 N N -2.902 115.809 118.700 0.018 0.000 3.465 47 N HA 0.026 4.766 4.740 -0.000 0.000 0.244 47 N C 0.016 175.542 175.510 0.027 0.000 1.454 47 N CA -0.661 52.419 53.050 0.050 0.000 0.865 47 N CB 0.692 39.211 38.487 0.053 0.000 1.439 47 N HN -0.281 nan 8.380 nan 0.000 0.480 48 K N -0.205 120.212 120.400 0.028 0.000 2.063 48 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 48 K C 1.726 178.330 176.600 0.008 0.000 1.048 48 K CA 1.240 57.537 56.287 0.017 0.000 0.928 48 K CB -0.078 32.432 32.500 0.017 0.000 0.713 48 K HN 0.493 nan 8.250 nan 0.000 0.442 49 R N -0.043 120.461 120.500 0.007 0.000 2.073 49 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 49 R C 2.227 178.523 176.300 -0.007 0.000 1.134 49 R CA 1.352 57.453 56.100 0.000 0.000 0.952 49 R CB -0.331 29.970 30.300 0.001 0.000 0.850 49 R HN 0.280 nan 8.270 nan 0.000 0.433 50 A N 1.138 123.952 122.820 -0.009 0.000 1.917 50 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 50 A C 2.051 179.624 177.584 -0.017 0.000 1.182 50 A CA 1.550 53.575 52.037 -0.020 0.000 0.633 50 A CB -0.643 18.339 19.000 -0.031 0.000 0.819 50 A HN 0.384 nan 8.150 nan 0.000 0.448 51 L N -0.517 120.699 121.223 -0.011 0.000 2.027 51 L HA -0.072 4.267 4.340 -0.000 0.000 0.206 51 L C 2.323 179.183 176.870 -0.016 0.000 1.074 51 L CA 1.665 56.498 54.840 -0.012 0.000 0.745 51 L CB -0.392 41.664 42.059 -0.005 0.000 0.898 51 L HN 0.402 nan 8.230 nan 0.000 0.433 52 L N -0.572 120.644 121.223 -0.012 0.000 2.046 52 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 52 L C 2.225 179.089 176.870 -0.010 0.000 1.077 52 L CA 1.283 56.117 54.840 -0.010 0.000 0.747 52 L CB -0.848 41.208 42.059 -0.005 0.000 0.896 52 L HN 0.283 nan 8.230 nan 0.000 0.432 53 D N 0.231 120.624 120.400 -0.012 0.000 2.123 53 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 53 D C 2.221 178.513 176.300 -0.014 0.000 0.992 53 D CA 1.530 55.522 54.000 -0.013 0.000 0.833 53 D CB -0.129 40.660 40.800 -0.018 0.000 0.954 53 D HN 0.332 nan 8.370 nan 0.000 0.455 54 A N 0.303 123.111 122.820 -0.019 0.000 1.898 54 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 54 A C 2.116 179.686 177.584 -0.023 0.000 1.181 54 A CA 0.859 52.882 52.037 -0.023 0.000 0.620 54 A CB -0.646 18.339 19.000 -0.025 0.000 0.819 54 A HN 0.137 nan 8.150 nan 0.000 0.442 55 L N -0.262 120.945 121.223 -0.028 0.000 2.046 55 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 55 L C 2.987 179.852 176.870 -0.008 0.000 1.077 55 L CA 1.872 56.687 54.840 -0.042 0.000 0.747 55 L CB -0.970 41.055 42.059 -0.057 0.000 0.896 55 L HN 0.404 nan 8.230 nan 0.000 0.432 56 A N -1.020 121.815 122.820 0.025 0.000 1.892 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 56 A C 2.343 179.982 177.584 0.093 0.000 1.188 56 A CA 2.248 54.335 52.037 0.084 0.000 0.631 56 A CB -1.051 17.994 19.000 0.076 0.000 0.822 56 A HN 0.241 nan 8.150 nan 0.000 0.447 57 V N 0.095 120.036 119.914 0.046 0.000 2.427 57 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 57 V C 2.507 178.613 176.094 0.020 0.000 1.051 57 V CA 2.002 64.322 62.300 0.033 0.000 1.048 57 V CB -0.698 31.123 31.823 -0.003 0.000 0.666 57 V HN 0.503 nan 8.190 nan 0.000 0.456 58 E N 0.029 120.226 120.200 -0.004 0.000 2.072 58 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 58 E C 2.187 178.758 176.600 -0.049 0.000 0.982 58 E CA 1.048 57.428 56.400 -0.035 0.000 0.803 58 E CB -0.212 29.454 29.700 -0.058 0.000 0.755 58 E HN 0.559 nan 8.360 nan 0.000 0.453 59 I N 1.010 121.583 120.570 0.004 0.000 2.179 59 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 59 I C 2.476 178.628 176.117 0.058 0.000 1.088 59 I CA 0.999 62.349 61.300 0.083 0.000 1.357 59 I CB -0.277 37.836 38.000 0.189 0.000 1.051 59 I HN 0.054 nan 8.210 nan 0.000 0.409 60 L N 0.367 121.646 121.223 0.094 0.000 2.017 60 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 60 L C 2.905 179.839 176.870 0.108 0.000 1.073 60 L CA 1.451 56.374 54.840 0.138 0.000 0.745 60 L CB -0.899 41.246 42.059 0.144 0.000 0.894 60 L HN 0.254 nan 8.230 nan 0.000 0.432 61 A N 0.390 123.235 122.820 0.041 0.000 1.940 61 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 61 A C 2.324 179.887 177.584 -0.036 0.000 1.176 61 A CA 1.743 53.786 52.037 0.010 0.000 0.631 61 A CB -0.475 18.518 19.000 -0.012 0.000 0.814 61 A HN 0.397 nan 8.150 nan 0.000 0.446 62 R N -2.283 118.125 120.500 -0.154 0.000 2.246 62 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 62 R C 0.954 177.115 176.300 -0.232 0.000 0.984 62 R CA 1.043 56.981 56.100 -0.269 0.000 1.015 62 R CB 0.047 30.050 30.300 -0.494 0.000 0.930 62 R HN 0.629 nan 8.270 nan 0.000 0.475 63 H N -2.773 116.376 119.070 0.130 0.000 3.643 63 H HA 0.095 4.651 4.556 -0.000 0.000 0.256 63 H C -0.177 175.257 175.328 0.177 0.000 1.107 63 H CA -0.185 55.936 56.048 0.123 0.000 1.175 63 H CB 0.101 29.922 29.762 0.099 0.000 1.519 63 H HN 0.052 nan 8.280 nan 0.000 0.565 64 H N 3.172 122.342 119.070 0.166 0.000 2.923 64 H HA 0.134 4.690 4.556 -0.000 0.000 0.251 64 H C 0.187 175.593 175.328 0.130 0.000 1.741 64 H CA -0.654 55.490 56.048 0.161 0.000 1.387 64 H CB -0.156 29.704 29.762 0.162 0.000 1.740 64 H HN 0.295 nan 8.280 nan 0.000 0.544 65 D N 1.234 121.685 120.400 0.084 0.000 2.289 65 D HA -0.153 4.487 4.640 -0.000 0.000 0.207 65 D C 0.320 176.569 176.300 -0.086 0.000 0.966 65 D CA 0.364 54.361 54.000 -0.004 0.000 0.868 65 D CB -0.391 40.434 40.800 0.040 0.000 0.943 65 D HN 0.386 nan 8.370 nan 0.000 0.514 66 Y N 1.212 121.429 120.300 -0.139 0.000 2.667 66 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 66 Y C 0.910 176.684 175.900 -0.211 0.000 1.303 66 Y CA -0.599 57.438 58.100 -0.104 0.000 1.769 66 Y CB 0.176 38.623 38.460 -0.022 0.000 1.804 66 Y HN -0.114 nan 8.280 nan 0.000 0.451 67 S N 1.377 116.975 115.700 -0.170 0.000 2.470 67 S HA 0.244 4.714 4.470 -0.000 0.000 0.222 67 S C 0.250 174.909 174.600 0.098 0.000 1.024 67 S CA 0.194 58.329 58.200 -0.109 0.000 0.931 67 S CB 0.345 63.462 63.200 -0.138 0.000 0.791 67 S HN 0.346 nan 8.310 nan 0.000 0.513 68 L N 1.443 122.660 121.223 -0.010 0.000 2.341 68 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 68 L C -2.893 173.795 176.870 -0.303 0.000 1.009 68 L CA -2.761 51.971 54.840 -0.179 0.000 0.819 68 L CB 1.580 43.518 42.059 -0.202 0.000 1.323 68 L HN -0.187 nan 8.230 nan 0.000 0.425 69 P HA 0.090 nan 4.420 nan 0.000 0.267 69 P C -0.604 176.504 177.300 -0.320 0.000 1.205 69 P CA -0.080 62.510 63.100 -0.850 0.000 0.765 69 P CB 0.729 31.377 31.700 -1.754 0.000 0.828 70 A N 3.609 126.393 122.820 -0.061 0.000 2.327 70 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 70 A C 0.393 177.978 177.584 0.001 0.000 1.099 70 A CA -0.113 51.909 52.037 -0.025 0.000 0.801 70 A CB -0.317 18.741 19.000 0.097 0.000 1.062 70 A HN 0.575 nan 8.150 nan 0.000 0.496 71 A N -0.282 122.545 122.820 0.011 0.000 2.515 71 A HA 0.465 4.785 4.320 -0.000 0.000 0.263 71 A C 1.583 179.210 177.584 0.072 0.000 1.096 71 A CA 0.726 52.784 52.037 0.035 0.000 0.769 71 A CB -1.313 17.700 19.000 0.022 0.000 1.040 71 A HN 2.720 nan 8.150 nan 0.000 0.505 72 G N 1.560 110.421 108.800 0.103 0.000 2.175 72 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 72 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 72 G C 0.235 175.226 174.900 0.153 0.000 0.979 72 G CA 0.673 45.844 45.100 0.118 0.000 0.663 72 G HN 1.126 nan 8.290 nan 0.000 0.533 73 E N 1.289 121.603 120.200 0.189 0.000 2.360 73 E HA 0.447 4.797 4.350 -0.000 0.000 0.269 73 E C 1.134 177.940 176.600 0.343 0.000 1.022 73 E CA 0.120 56.653 56.400 0.222 0.000 0.887 73 E CB 0.345 30.178 29.700 0.222 0.000 0.990 73 E HN 0.523 nan 8.360 nan 0.000 0.426 74 S N 5.364 121.206 115.700 0.236 0.000 2.560 74 S HA -0.063 4.407 4.470 -0.000 0.000 0.284 74 S C 1.394 176.206 174.600 0.354 0.000 1.327 74 S CA -0.467 57.848 58.200 0.192 0.000 1.055 74 S CB 0.291 63.491 63.200 -0.001 0.000 0.868 74 S HN 0.824 nan 8.310 nan 0.000 0.506 75 W N 2.464 123.992 121.300 0.379 0.000 2.331 75 W HA -0.252 4.408 4.660 -0.000 0.000 0.291 75 W C 0.944 177.714 176.519 0.419 0.000 1.214 75 W CA 1.273 58.940 57.345 0.536 0.000 1.228 75 W CB -1.134 28.539 29.460 0.356 0.000 1.135 75 W HN 0.636 nan 8.180 nan 0.000 0.537 76 Q N 1.423 121.010 119.800 -0.356 0.000 2.050 76 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 76 Q C 2.681 178.646 176.000 -0.060 0.000 0.980 76 Q CA 2.820 58.378 55.803 -0.408 0.000 0.840 76 Q CB -0.995 27.335 28.738 -0.679 0.000 0.898 76 Q HN 0.254 nan 8.270 nan 0.000 0.424 77 S N -0.664 115.027 115.700 -0.014 0.000 2.383 77 S HA -0.115 4.354 4.470 -0.000 0.000 0.227 77 S C 1.578 176.209 174.600 0.052 0.000 1.026 77 S CA 0.680 58.886 58.200 0.010 0.000 0.981 77 S CB -0.344 62.877 63.200 0.034 0.000 0.818 77 S HN 0.431 nan 8.310 nan 0.000 0.472 78 F N 2.095 122.095 119.950 0.083 0.000 2.069 78 F HA -0.070 4.456 4.527 -0.000 0.000 0.298 78 F C 1.752 177.589 175.800 0.060 0.000 1.113 78 F CA 1.328 59.368 58.000 0.067 0.000 1.214 78 F CB -0.924 38.135 39.000 0.098 0.000 0.978 78 F HN 0.206 nan 8.300 nan 0.000 0.474 79 L N 0.867 121.999 121.223 -0.150 0.000 2.081 79 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 79 L C 2.745 179.516 176.870 -0.166 0.000 1.080 79 L CA 2.069 56.794 54.840 -0.193 0.000 0.754 79 L CB -1.057 41.100 42.059 0.163 0.000 0.893 79 L HN 0.234 nan 8.230 nan 0.000 0.433 80 R N -0.904 119.527 120.500 -0.116 0.000 2.066 80 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 80 R C 2.120 178.332 176.300 -0.148 0.000 1.131 80 R CA 1.446 57.487 56.100 -0.097 0.000 0.955 80 R CB -0.189 30.056 30.300 -0.091 0.000 0.851 80 R HN 0.382 nan 8.270 nan 0.000 0.432 81 N N 1.151 119.667 118.700 -0.307 0.000 2.084 81 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 81 N C 1.496 176.797 175.510 -0.349 0.000 1.030 81 N CA 1.342 54.095 53.050 -0.496 0.000 0.849 81 N CB -0.674 37.118 38.487 -1.158 0.000 1.012 81 N HN 0.416 nan 8.380 nan 0.000 0.423 82 N N 0.926 119.394 118.700 -0.386 0.000 2.120 82 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 82 N C 1.506 177.079 175.510 0.106 0.000 1.024 82 N CA 1.285 54.231 53.050 -0.174 0.000 0.852 82 N CB 0.078 38.182 38.487 -0.639 0.000 1.003 82 N HN 0.167 nan 8.380 nan 0.000 0.424 83 A N 1.193 124.065 122.820 0.087 0.000 1.929 83 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 83 A C 2.330 180.137 177.584 0.372 0.000 1.176 83 A CA 0.896 53.121 52.037 0.314 0.000 0.628 83 A CB -0.381 18.819 19.000 0.333 0.000 0.816 83 A HN 0.320 nan 8.150 nan 0.000 0.444 84 M N -0.765 118.995 119.600 0.265 0.000 2.086 84 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 84 M C 2.559 178.953 176.300 0.157 0.000 1.067 84 M CA 1.778 57.218 55.300 0.234 0.000 1.116 84 M CB -0.437 32.249 32.600 0.144 0.000 1.348 84 M HN 0.535 nan 8.290 nan 0.000 0.407 85 S N 0.446 116.268 115.700 0.204 0.000 2.368 85 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 85 S C 1.790 176.618 174.600 0.380 0.000 1.030 85 S CA 1.180 59.551 58.200 0.285 0.000 0.999 85 S CB -0.385 63.020 63.200 0.341 0.000 0.844 85 S HN 0.453 nan 8.310 nan 0.000 0.459 86 F N 3.827 123.885 119.950 0.180 0.000 2.134 86 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 86 F C 2.318 178.034 175.800 -0.141 0.000 1.097 86 F CA 1.810 59.727 58.000 -0.139 0.000 1.264 86 F CB -0.812 38.071 39.000 -0.196 0.000 1.001 86 F HN 0.384 nan 8.300 nan 0.000 0.479 87 R N 0.524 120.889 120.500 -0.226 0.000 2.075 87 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 87 R C 2.450 178.562 176.300 -0.313 0.000 1.126 87 R CA 1.658 57.480 56.100 -0.464 0.000 0.963 87 R CB -0.903 28.996 30.300 -0.668 0.000 0.858 87 R HN 0.336 nan 8.270 nan 0.000 0.435 88 R N 0.834 121.240 120.500 -0.157 0.000 2.073 88 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 88 R C 2.243 178.482 176.300 -0.102 0.000 1.134 88 R CA 1.675 57.709 56.100 -0.110 0.000 0.952 88 R CB -0.471 29.812 30.300 -0.027 0.000 0.850 88 R HN 0.361 nan 8.270 nan 0.000 0.433 89 A N 1.359 124.165 122.820 -0.023 0.000 1.902 89 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 89 A C 2.255 179.823 177.584 -0.027 0.000 1.181 89 A CA 1.282 53.351 52.037 0.053 0.000 0.623 89 A CB -0.566 18.528 19.000 0.157 0.000 0.818 89 A HN 0.387 nan 8.150 nan 0.000 0.443 90 L N -0.814 120.302 121.223 -0.179 0.000 2.201 90 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 90 L C 2.128 178.910 176.870 -0.147 0.000 1.105 90 L CA 0.740 55.457 54.840 -0.204 0.000 0.775 90 L CB -0.349 41.454 42.059 -0.427 0.000 0.913 90 L HN 0.381 nan 8.230 nan 0.000 0.440 91 L N -1.042 120.072 121.223 -0.181 0.000 2.509 91 L HA -0.033 4.307 4.340 -0.000 0.000 0.222 91 L C 2.504 179.259 176.870 -0.192 0.000 1.123 91 L CA 0.173 54.911 54.840 -0.171 0.000 0.856 91 L CB -0.271 41.674 42.059 -0.189 0.000 0.985 91 L HN 0.164 nan 8.230 nan 0.000 0.456 92 R N -0.215 120.122 120.500 -0.271 0.000 2.148 92 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 92 R C -0.424 175.497 176.300 -0.631 0.000 1.103 92 R CA 1.037 56.825 56.100 -0.521 0.000 0.983 92 R CB 0.160 29.987 30.300 -0.789 0.000 0.874 92 R HN 0.125 nan 8.270 nan 0.000 0.451 93 Y N -0.447 119.838 120.300 -0.025 0.000 2.446 93 Y HA 0.352 4.902 4.550 -0.000 0.000 0.345 93 Y C -0.334 175.554 175.900 -0.021 0.000 0.984 93 Y CA -1.458 56.636 58.100 -0.010 0.000 1.058 93 Y CB 1.097 39.570 38.460 0.023 0.000 1.220 93 Y HN -0.132 nan 8.280 nan 0.000 0.455 94 R N 2.643 123.224 120.500 0.135 0.000 2.502 94 R HA -0.007 4.333 4.340 -0.000 0.000 0.292 94 R C -0.542 175.796 176.300 0.063 0.000 0.998 94 R CA 0.697 56.834 56.100 0.063 0.000 1.056 94 R CB -0.103 30.224 30.300 0.045 0.000 0.939 94 R HN 0.865 nan 8.270 nan 0.000 0.411 95 D N 2.315 122.734 120.400 0.031 0.000 2.945 95 D HA -0.173 4.467 4.640 -0.000 0.000 0.225 95 D C 0.997 177.321 176.300 0.041 0.000 1.158 95 D CA 1.205 55.220 54.000 0.025 0.000 0.805 95 D CB -1.324 39.489 40.800 0.022 0.000 1.098 95 D HN 0.878 nan 8.370 nan 0.000 0.426 96 G N 0.692 109.525 108.800 0.055 0.000 2.476 96 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 96 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 96 G C 1.734 176.664 174.900 0.050 0.000 1.164 96 G CA 1.893 47.039 45.100 0.078 0.000 0.768 96 G HN 0.593 nan 8.290 nan 0.000 0.560 97 A N 0.521 123.339 122.820 -0.003 0.000 1.969 97 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 97 A C 2.301 179.923 177.584 0.063 0.000 1.169 97 A CA 1.838 53.875 52.037 -0.000 0.000 0.635 97 A CB -0.268 18.691 19.000 -0.068 0.000 0.810 97 A HN 0.404 nan 8.150 nan 0.000 0.445 98 K N -0.363 120.062 120.400 0.040 0.000 2.217 98 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 98 K C 1.774 178.402 176.600 0.047 0.000 1.051 98 K CA 1.098 57.408 56.287 0.038 0.000 0.952 98 K CB -0.200 32.313 32.500 0.022 0.000 0.736 98 K HN 0.328 nan 8.250 nan 0.000 0.453 99 V N 0.653 120.603 119.914 0.061 0.000 2.307 99 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 99 V C 2.221 178.364 176.094 0.082 0.000 1.045 99 V CA 2.043 64.379 62.300 0.060 0.000 1.024 99 V CB -0.602 31.258 31.823 0.060 0.000 0.651 99 V HN 0.355 nan 8.190 nan 0.000 0.449 100 H N -0.097 118.996 119.070 0.039 0.000 2.319 100 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 100 H C 1.974 177.342 175.328 0.068 0.000 1.092 100 H CA 2.137 58.224 56.048 0.066 0.000 1.302 100 H CB -0.300 29.516 29.762 0.090 0.000 1.373 100 H HN 0.227 nan 8.280 nan 0.000 0.497 101 L N 0.331 121.554 121.223 -0.001 0.000 2.021 101 L HA -0.114 4.225 4.340 -0.000 0.000 0.215 101 L C 2.369 179.194 176.870 -0.075 0.000 1.074 101 L CA 2.284 57.104 54.840 -0.034 0.000 0.760 101 L CB -1.177 40.904 42.059 0.036 0.000 0.889 101 L HN 0.485 nan 8.230 nan 0.000 0.433 102 G N -1.986 106.784 108.800 -0.050 0.000 3.061 102 G HA2 0.075 4.035 3.960 -0.000 0.000 0.208 102 G HA3 0.075 4.035 3.960 -0.000 0.000 0.208 102 G C 0.178 175.044 174.900 -0.058 0.000 1.175 102 G CA 0.592 45.668 45.100 -0.040 0.000 0.812 102 G HN 0.410 nan 8.290 nan 0.000 0.523 103 T N -0.628 113.860 114.554 -0.109 0.000 2.900 103 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 103 T C -0.331 174.305 174.700 -0.106 0.000 1.044 103 T CA -0.689 61.360 62.100 -0.086 0.000 0.995 103 T CB 2.763 71.594 68.868 -0.062 0.000 1.072 103 T HN 0.139 nan 8.240 nan 0.000 0.473 104 R N 1.542 122.017 120.500 -0.042 0.000 2.596 104 R HA 0.516 4.856 4.340 -0.000 0.000 0.267 104 R C -2.263 174.047 176.300 0.016 0.000 1.026 104 R CA -2.201 53.894 56.100 -0.009 0.000 1.087 104 R CB 0.549 30.865 30.300 0.027 0.000 1.132 104 R HN 0.395 nan 8.270 nan 0.000 0.531 105 P HA -0.059 nan 4.420 nan 0.000 0.262 105 P C -0.952 176.332 177.300 -0.028 0.000 1.182 105 P CA 0.253 63.382 63.100 0.048 0.000 0.761 105 P CB 0.462 32.227 31.700 0.107 0.000 0.795 106 D N 1.735 122.068 120.400 -0.111 0.000 2.363 106 D HA -0.033 4.607 4.640 -0.000 0.000 0.240 106 D C 1.269 177.207 176.300 -0.602 0.000 1.236 106 D CA -0.014 53.851 54.000 -0.225 0.000 0.927 106 D CB 0.738 41.452 40.800 -0.143 0.000 1.150 106 D HN 0.221 nan 8.370 nan 0.000 0.458 107 E N 0.527 120.318 120.200 -0.682 0.000 2.058 107 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 107 E C 1.576 177.744 176.600 -0.720 0.000 0.997 107 E CA 1.398 57.144 56.400 -1.090 0.000 0.801 107 E CB -0.040 29.439 29.700 -0.368 0.000 0.746 107 E HN 0.303 nan 8.360 nan 0.000 0.450 108 K N 0.506 120.700 120.400 -0.344 0.000 2.360 108 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 108 K C 1.439 177.954 176.600 -0.141 0.000 1.046 108 K CA 0.816 56.997 56.287 -0.176 0.000 0.945 108 K CB 0.068 32.506 32.500 -0.104 0.000 0.750 108 K HN 0.203 nan 8.250 nan 0.000 0.464 109 Q N -1.130 118.551 119.800 -0.198 0.000 2.360 109 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 109 Q C 0.655 176.676 176.000 0.036 0.000 0.915 109 Q CA 0.011 55.777 55.803 -0.062 0.000 0.943 109 Q CB 0.247 28.968 28.738 -0.028 0.000 1.064 109 Q HN 0.277 nan 8.270 nan 0.000 0.511 110 Y N 1.652 121.962 120.300 0.016 0.000 2.163 110 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 110 Y C 1.954 177.860 175.900 0.009 0.000 1.136 110 Y CA 1.418 59.525 58.100 0.011 0.000 1.147 110 Y CB -0.756 37.708 38.460 0.007 0.000 0.987 110 Y HN 0.367 nan 8.280 nan 0.000 0.509 111 D N -1.672 118.837 120.400 0.182 0.000 2.104 111 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 111 D C 1.833 178.173 176.300 0.067 0.000 0.994 111 D CA 2.088 56.145 54.000 0.096 0.000 0.830 111 D CB -0.969 39.867 40.800 0.059 0.000 0.959 111 D HN 0.138 nan 8.370 nan 0.000 0.452 112 T N -0.069 114.520 114.554 0.058 0.000 2.746 112 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 112 T C 2.181 176.918 174.700 0.062 0.000 1.039 112 T CA 2.035 64.161 62.100 0.044 0.000 1.142 112 T CB -0.466 68.429 68.868 0.044 0.000 0.866 112 T HN 0.306 nan 8.240 nan 0.000 0.444 113 V N 0.654 120.619 119.914 0.085 0.000 2.427 113 V HA -0.074 4.045 4.120 -0.000 0.000 0.248 113 V C 2.341 178.474 176.094 0.064 0.000 1.051 113 V CA 1.988 64.337 62.300 0.083 0.000 1.048 113 V CB -0.832 31.048 31.823 0.095 0.000 0.666 113 V HN 0.301 nan 8.190 nan 0.000 0.456 114 E N 1.687 121.924 120.200 0.060 0.000 2.031 114 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 114 E C 2.171 178.789 176.600 0.030 0.000 0.994 114 E CA 2.502 58.924 56.400 0.036 0.000 0.800 114 E CB -0.941 28.779 29.700 0.034 0.000 0.752 114 E HN 0.660 nan 8.360 nan 0.000 0.447 115 T N 0.850 115.418 114.554 0.023 0.000 2.699 115 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 115 T C 1.814 176.521 174.700 0.013 0.000 1.036 115 T CA 1.768 63.871 62.100 0.005 0.000 1.147 115 T CB -0.329 68.519 68.868 -0.033 0.000 0.862 115 T HN 0.316 nan 8.240 nan 0.000 0.446 116 Q N 0.372 120.183 119.800 0.019 0.000 2.084 116 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 116 Q C 2.413 178.488 176.000 0.125 0.000 0.978 116 Q CA 1.161 57.005 55.803 0.068 0.000 0.844 116 Q CB -0.457 28.381 28.738 0.166 0.000 0.898 116 Q HN 0.479 nan 8.270 nan 0.000 0.426 117 L N 0.076 121.339 121.223 0.067 0.000 2.027 117 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 117 L C 2.655 179.546 176.870 0.035 0.000 1.074 117 L CA 1.241 56.098 54.840 0.028 0.000 0.745 117 L CB -0.429 41.630 42.059 0.001 0.000 0.898 117 L HN 0.154 nan 8.230 nan 0.000 0.433 118 R N -0.132 120.396 120.500 0.047 0.000 2.080 118 R HA -0.255 4.084 4.340 -0.000 0.000 0.236 118 R C 2.429 178.772 176.300 0.072 0.000 1.137 118 R CA 2.070 58.196 56.100 0.044 0.000 0.943 118 R CB -0.487 29.838 30.300 0.043 0.000 0.846 118 R HN 0.221 nan 8.270 nan 0.000 0.431 119 F N 0.854 120.775 119.950 -0.049 0.000 2.120 119 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 119 F C 2.077 177.887 175.800 0.018 0.000 1.095 119 F CA 1.649 59.621 58.000 -0.045 0.000 1.249 119 F CB -0.088 38.824 39.000 -0.146 0.000 0.995 119 F HN 0.043 nan 8.300 nan 0.000 0.480 120 M N 0.250 119.871 119.600 0.034 0.000 2.099 120 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 120 M C 2.419 178.740 176.300 0.034 0.000 1.067 120 M CA 2.149 57.409 55.300 -0.065 0.000 1.124 120 M CB -2.000 30.459 32.600 -0.236 0.000 1.353 120 M HN 0.357 nan 8.290 nan 0.000 0.410 121 T N -0.572 113.981 114.554 -0.001 0.000 2.867 121 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 121 T C 1.246 175.920 174.700 -0.044 0.000 1.057 121 T CA 1.335 63.435 62.100 0.001 0.000 1.136 121 T CB -0.675 68.183 68.868 -0.017 0.000 0.874 121 T HN 0.654 nan 8.240 nan 0.000 0.466 122 E N 0.873 121.027 120.200 -0.075 0.000 2.416 122 E HA 0.089 4.439 4.350 -0.000 0.000 0.189 122 E C 1.109 177.624 176.600 -0.141 0.000 1.091 122 E CA -0.062 56.283 56.400 -0.092 0.000 0.889 122 E CB -0.199 29.459 29.700 -0.070 0.000 1.015 122 E HN 0.395 nan 8.360 nan 0.000 0.479 123 N N 0.037 118.644 118.700 -0.155 0.000 2.197 123 N HA 0.099 4.838 4.740 -0.000 0.000 0.228 123 N C 0.612 176.007 175.510 -0.192 0.000 1.212 123 N CA 0.654 53.617 53.050 -0.144 0.000 0.883 123 N CB 1.570 39.968 38.487 -0.148 0.000 1.107 123 N HN 0.441 nan 8.380 nan 0.000 0.519 124 G N 0.625 109.309 108.800 -0.194 0.000 2.213 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 124 G C -0.043 174.628 174.900 -0.381 0.000 0.992 124 G CA -0.487 44.445 45.100 -0.280 0.000 0.632 124 G HN 0.202 nan 8.290 nan 0.000 0.511 125 F N 2.919 122.721 119.950 -0.247 0.000 2.471 125 F HA 0.516 5.043 4.527 -0.000 0.000 0.353 125 F C 1.538 177.230 175.800 -0.180 0.000 1.113 125 F CA 0.233 58.086 58.000 -0.246 0.000 1.262 125 F CB 1.066 39.879 39.000 -0.312 0.000 1.146 125 F HN 0.274 nan 8.300 nan 0.000 0.578 126 S N 3.104 118.808 115.700 0.006 0.000 2.600 126 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 126 S C 1.019 175.595 174.600 -0.040 0.000 1.325 126 S CA -0.855 57.325 58.200 -0.034 0.000 1.002 126 S CB 0.805 63.970 63.200 -0.058 0.000 0.921 126 S HN 0.703 nan 8.310 nan 0.000 0.554 127 L N 1.310 122.490 121.223 -0.070 0.000 2.043 127 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 127 L C 2.759 179.529 176.870 -0.167 0.000 1.075 127 L CA 2.044 56.827 54.840 -0.096 0.000 0.752 127 L CB -0.981 41.027 42.059 -0.084 0.000 0.891 127 L HN 0.937 nan 8.230 nan 0.000 0.432 128 R N -0.539 119.830 120.500 -0.218 0.000 2.082 128 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 128 R C 1.957 177.937 176.300 -0.533 0.000 1.136 128 R CA 2.144 57.991 56.100 -0.422 0.000 0.935 128 R CB -0.464 29.606 30.300 -0.382 0.000 0.842 128 R HN 0.473 nan 8.270 nan 0.000 0.430 129 D N -0.815 119.420 120.400 -0.275 0.000 2.144 129 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 129 D C 1.746 177.921 176.300 -0.208 0.000 0.978 129 D CA 1.407 55.334 54.000 -0.123 0.000 0.833 129 D CB -0.434 40.414 40.800 0.079 0.000 0.961 129 D HN 0.528 nan 8.370 nan 0.000 0.470 130 G N 1.324 109.977 108.800 -0.244 0.000 2.440 130 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 130 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 130 G C 1.645 176.330 174.900 -0.359 0.000 1.154 130 G CA 0.607 45.422 45.100 -0.475 0.000 0.767 130 G HN 0.219 nan 8.290 nan 0.000 0.552 131 L N -0.509 120.575 121.223 -0.231 0.000 1.976 131 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 131 L C 2.634 179.494 176.870 -0.017 0.000 1.071 131 L CA 1.565 56.330 54.840 -0.126 0.000 0.746 131 L CB -0.821 41.164 42.059 -0.124 0.000 0.890 131 L HN 0.246 nan 8.230 nan 0.000 0.432 132 Y N 0.298 120.506 120.300 -0.153 0.000 2.139 132 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 132 Y C 2.627 178.381 175.900 -0.245 0.000 1.179 132 Y CA 0.940 58.966 58.100 -0.124 0.000 1.161 132 Y CB -1.715 36.715 38.460 -0.050 0.000 0.970 132 Y HN 0.375 nan 8.280 nan 0.000 0.511 133 A N 0.431 123.013 122.820 -0.398 0.000 1.835 133 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 133 A C 2.406 179.707 177.584 -0.471 0.000 1.199 133 A CA 1.878 53.299 52.037 -1.027 0.000 0.615 133 A CB -1.203 16.962 19.000 -1.392 0.000 0.838 133 A HN 0.395 nan 8.150 nan 0.000 0.444 134 I N 0.266 120.642 120.570 -0.322 0.000 2.248 134 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 134 I C 2.675 178.728 176.117 -0.106 0.000 1.107 134 I CA 1.570 62.779 61.300 -0.151 0.000 1.373 134 I CB -0.352 37.585 38.000 -0.104 0.000 1.055 134 I HN 0.271 nan 8.210 nan 0.000 0.418 135 S N 0.803 116.431 115.700 -0.121 0.000 2.345 135 S HA -0.145 4.325 4.470 -0.000 0.000 0.220 135 S C 2.352 176.793 174.600 -0.265 0.000 1.031 135 S CA 1.224 59.282 58.200 -0.237 0.000 0.996 135 S CB -0.513 62.570 63.200 -0.196 0.000 0.882 135 S HN 0.548 nan 8.310 nan 0.000 0.445 136 A N 1.389 124.196 122.820 -0.022 0.000 1.927 136 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 136 A C 2.370 180.108 177.584 0.257 0.000 1.185 136 A CA 1.931 54.080 52.037 0.187 0.000 0.639 136 A CB -1.150 18.119 19.000 0.447 0.000 0.820 136 A HN 0.340 nan 8.150 nan 0.000 0.451 137 V N -0.365 119.692 119.914 0.238 0.000 2.295 137 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 137 V C 2.815 179.101 176.094 0.319 0.000 1.049 137 V CA 2.329 64.811 62.300 0.302 0.000 1.024 137 V CB -0.871 31.077 31.823 0.209 0.000 0.648 137 V HN 0.594 nan 8.190 nan 0.000 0.447 138 S N -1.058 114.741 115.700 0.165 0.000 2.359 138 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 138 S C 1.758 176.596 174.600 0.397 0.000 1.038 138 S CA 2.101 60.447 58.200 0.243 0.000 1.051 138 S CB -0.550 62.675 63.200 0.042 0.000 0.944 138 S HN 0.749 nan 8.310 nan 0.000 0.433 139 H N -0.753 118.482 119.070 0.275 0.000 2.289 139 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 139 H C 2.084 177.567 175.328 0.258 0.000 1.091 139 H CA 1.649 57.840 56.048 0.238 0.000 1.274 139 H CB -0.281 29.600 29.762 0.198 0.000 1.364 139 H HN 0.390 nan 8.280 nan 0.000 0.490 140 F N 1.837 121.971 119.950 0.306 0.000 2.126 140 F HA -0.221 4.306 4.527 0.000 0.000 0.299 140 F C 2.259 178.227 175.800 0.280 0.000 1.096 140 F CA 1.751 59.897 58.000 0.243 0.000 1.255 140 F CB -0.649 38.472 39.000 0.202 0.000 0.997 140 F HN -0.040 nan 8.300 nan 0.000 0.479 141 T N 1.829 116.501 114.554 0.196 0.000 2.777 141 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 141 T C 2.243 176.853 174.700 -0.150 0.000 1.040 141 T CA 1.344 63.472 62.100 0.047 0.000 1.141 141 T CB -0.538 68.492 68.868 0.270 0.000 0.868 141 T HN 0.250 nan 8.240 nan 0.000 0.444 142 L N 0.751 121.987 121.223 0.022 0.000 1.961 142 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 142 L C 2.961 179.798 176.870 -0.054 0.000 1.072 142 L CA 1.994 56.826 54.840 -0.014 0.000 0.749 142 L CB -1.207 40.961 42.059 0.182 0.000 0.889 142 L HN 0.404 nan 8.230 nan 0.000 0.432 143 G N -0.920 107.881 108.800 0.001 0.000 2.469 143 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 143 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 143 G C 1.648 176.493 174.900 -0.092 0.000 1.150 143 G CA 1.026 46.114 45.100 -0.019 0.000 0.763 143 G HN 0.581 nan 8.290 nan 0.000 0.561 144 A N -0.038 122.664 122.820 -0.196 0.000 1.877 144 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 144 A C 2.645 180.097 177.584 -0.221 0.000 1.186 144 A CA 1.982 53.872 52.037 -0.244 0.000 0.620 144 A CB -0.709 18.043 19.000 -0.413 0.000 0.822 144 A HN 0.282 nan 8.150 nan 0.000 0.443 145 V N -0.038 119.712 119.914 -0.274 0.000 2.261 145 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 145 V C 2.581 178.583 176.094 -0.154 0.000 1.047 145 V CA 1.933 64.080 62.300 -0.255 0.000 1.015 145 V CB -0.839 30.781 31.823 -0.338 0.000 0.642 145 V HN 0.556 nan 8.190 nan 0.000 0.446 146 L N -0.349 120.803 121.223 -0.118 0.000 1.990 146 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 146 L C 2.783 179.628 176.870 -0.042 0.000 1.072 146 L CA 1.684 56.487 54.840 -0.062 0.000 0.755 146 L CB -0.620 41.419 42.059 -0.034 0.000 0.889 146 L HN 0.344 nan 8.230 nan 0.000 0.432 147 E N -0.467 119.706 120.200 -0.044 0.000 2.209 147 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 147 E C 1.996 178.591 176.600 -0.007 0.000 0.993 147 E CA 1.210 57.597 56.400 -0.022 0.000 0.819 147 E CB -0.022 29.657 29.700 -0.035 0.000 0.745 147 E HN 0.565 nan 8.360 nan 0.000 0.477 148 Q N 0.371 120.151 119.800 -0.034 0.000 2.033 148 Q HA -0.121 4.219 4.340 -0.000 0.000 0.196 148 Q C 2.144 178.156 176.000 0.019 0.000 0.970 148 Q CA 0.764 56.562 55.803 -0.008 0.000 0.828 148 Q CB 0.114 28.816 28.738 -0.059 0.000 0.895 148 Q HN 0.270 nan 8.270 nan 0.000 0.440 149 Q N 0.115 119.900 119.800 -0.024 0.000 2.135 149 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 149 Q C 1.771 177.769 176.000 -0.003 0.000 0.981 149 Q CA 1.640 57.430 55.803 -0.022 0.000 0.856 149 Q CB 0.019 28.733 28.738 -0.040 0.000 0.902 149 Q HN 0.286 nan 8.270 nan 0.000 0.425 150 E N -0.505 119.702 120.200 0.011 0.000 2.216 150 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 150 E C 1.616 178.237 176.600 0.035 0.000 0.988 150 E CA 0.664 57.074 56.400 0.016 0.000 0.834 150 E CB 0.035 29.747 29.700 0.019 0.000 0.772 150 E HN 0.347 nan 8.360 nan 0.000 0.479 151 H N -0.609 118.445 119.070 -0.026 0.000 2.357 151 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 151 H C 1.855 177.171 175.328 -0.021 0.000 1.082 151 H CA 2.413 58.448 56.048 -0.022 0.000 1.342 151 H CB -0.300 29.448 29.762 -0.024 0.000 1.389 151 H HN 0.247 nan 8.280 nan 0.000 0.511 152 T N -1.984 112.507 114.554 -0.105 0.000 2.915 152 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 152 T C 2.229 176.852 174.700 -0.128 0.000 1.071 152 T CA 0.851 62.860 62.100 -0.152 0.000 1.132 152 T CB -0.592 68.243 68.868 -0.055 0.000 0.878 152 T HN 0.403 nan 8.240 nan 0.000 0.479 153 A N 1.697 124.467 122.820 -0.082 0.000 1.930 153 A HA 0.428 4.747 4.320 -0.000 0.000 0.217 153 A C 2.689 180.230 177.584 -0.071 0.000 1.175 153 A CA 1.445 53.446 52.037 -0.060 0.000 0.627 153 A CB -1.116 17.865 19.000 -0.032 0.000 0.815 153 A HN 0.657 nan 8.150 nan 0.000 0.443 154 A N -0.538 122.227 122.820 -0.091 0.000 2.016 154 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 154 A C 2.037 179.551 177.584 -0.117 0.000 1.162 154 A CA 0.835 52.823 52.037 -0.081 0.000 0.662 154 A CB -0.472 18.497 19.000 -0.052 0.000 0.812 154 A HN 0.438 nan 8.150 nan 0.000 0.450 155 L N -0.268 120.832 121.223 -0.205 0.000 2.043 155 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 155 L C 2.494 179.303 176.870 -0.101 0.000 1.075 155 L CA 1.855 56.582 54.840 -0.189 0.000 0.752 155 L CB -0.925 40.995 42.059 -0.233 0.000 0.891 155 L HN 0.335 nan 8.230 nan 0.000 0.432 156 T N -0.895 113.608 114.554 -0.086 0.000 3.052 156 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 156 T C 0.471 175.146 174.700 -0.041 0.000 1.147 156 T CA 1.209 63.276 62.100 -0.054 0.000 1.089 156 T CB -0.247 68.592 68.868 -0.048 0.000 0.875 156 T HN 0.457 nan 8.240 nan 0.000 0.541 157 D N -0.123 120.252 120.400 -0.042 0.000 2.740 157 D HA 0.181 4.821 4.640 -0.000 0.000 0.305 157 D C 0.038 176.322 176.300 -0.026 0.000 1.583 157 D CA -0.340 53.643 54.000 -0.028 0.000 0.790 157 D CB 0.632 41.419 40.800 -0.022 0.000 1.187 157 D HN 0.072 nan 8.370 nan 0.000 0.447 158 R N 1.703 122.183 120.500 -0.033 0.000 2.532 158 R HA 0.543 4.883 4.340 -0.000 0.000 0.295 158 R C -2.398 173.893 176.300 -0.016 0.000 0.968 158 R CA -1.327 54.758 56.100 -0.024 0.000 0.916 158 R CB 0.536 30.816 30.300 -0.034 0.000 1.124 158 R HN -0.192 nan 8.270 nan 0.000 0.463 159 P HA 0.132 nan 4.420 nan 0.000 0.267 159 P C -1.144 176.156 177.300 0.001 0.000 1.200 159 P CA -0.135 62.963 63.100 -0.003 0.000 0.772 159 P CB 0.687 32.388 31.700 0.001 0.000 0.855 160 A N 2.121 124.942 122.820 0.001 0.000 2.386 160 A HA 0.526 4.846 4.320 -0.000 0.000 0.248 160 A C 0.317 177.907 177.584 0.011 0.000 1.082 160 A CA -0.142 51.898 52.037 0.005 0.000 0.789 160 A CB -0.100 18.902 19.000 0.003 0.000 1.025 160 A HN 0.628 nan 8.150 nan 0.000 0.490 161 A N 2.966 125.796 122.820 0.016 0.000 2.451 161 A HA 0.511 4.831 4.320 -0.000 0.000 0.266 161 A C -1.645 175.945 177.584 0.011 0.000 1.119 161 A CA -1.092 50.955 52.037 0.017 0.000 0.786 161 A CB -0.480 18.534 19.000 0.022 0.000 1.061 161 A HN 0.648 nan 8.150 nan 0.000 0.503 162 P HA 0.009 nan 4.420 nan 0.000 0.241 162 P C 0.252 177.555 177.300 0.005 0.000 1.760 162 P CA -0.143 62.960 63.100 0.006 0.000 1.081 162 P CB 0.314 32.016 31.700 0.005 0.000 1.975 163 D N 1.749 122.152 120.400 0.005 0.000 2.254 163 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 163 D C 0.870 177.171 176.300 0.002 0.000 0.998 163 D CA 1.213 55.215 54.000 0.004 0.000 0.885 163 D CB 0.344 41.146 40.800 0.004 0.000 0.915 163 D HN 0.192 nan 8.370 nan 0.000 0.460 164 E N 0.536 120.737 120.200 0.002 0.000 2.171 164 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 164 E C 1.307 177.907 176.600 0.001 0.000 0.997 164 E CA 1.195 57.595 56.400 0.001 0.000 0.810 164 E CB -0.243 29.457 29.700 0.001 0.000 0.738 164 E HN 0.589 nan 8.360 nan 0.000 0.467 165 N N -0.009 118.692 118.700 0.001 0.000 2.282 165 N HA 0.049 4.788 4.740 -0.000 0.000 0.240 165 N C -0.335 175.175 175.510 0.001 0.000 1.182 165 N CA -0.092 52.959 53.050 0.001 0.000 0.874 165 N CB 0.479 38.966 38.487 0.001 0.000 1.126 165 N HN 0.099 nan 8.380 nan 0.000 0.516 166 L N 1.719 122.943 121.223 0.001 0.000 2.416 166 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 166 L C -1.954 174.915 176.870 -0.001 0.000 1.161 166 L CA -1.270 53.570 54.840 -0.000 0.000 0.845 166 L CB 0.326 42.385 42.059 -0.000 0.000 1.119 166 L HN -0.143 nan 8.230 nan 0.000 0.464 167 P HA 0.169 nan 4.420 nan 0.000 0.274 167 P C -2.117 175.180 177.300 -0.004 0.000 1.237 167 P CA -1.244 61.854 63.100 -0.003 0.000 0.793 167 P CB 0.238 31.937 31.700 -0.003 0.000 0.977 168 P HA -0.146 nan 4.420 nan 0.000 0.214 168 P C 1.390 178.687 177.300 -0.006 0.000 1.163 168 P CA 1.496 64.594 63.100 -0.004 0.000 0.889 168 P CB -0.158 31.540 31.700 -0.004 0.000 0.790 169 L N -1.821 119.398 121.223 -0.007 0.000 2.056 169 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 169 L C 2.445 179.309 176.870 -0.010 0.000 1.078 169 L CA 0.912 55.747 54.840 -0.009 0.000 0.749 169 L CB -1.044 41.010 42.059 -0.008 0.000 0.901 169 L HN -0.015 nan 8.230 nan 0.000 0.433 170 L N 0.180 121.397 121.223 -0.009 0.000 2.012 170 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 170 L C 2.774 179.637 176.870 -0.011 0.000 1.073 170 L CA 1.688 56.521 54.840 -0.011 0.000 0.748 170 L CB -0.622 41.432 42.059 -0.008 0.000 0.891 170 L HN 0.124 nan 8.230 nan 0.000 0.431 171 R N -0.491 120.004 120.500 -0.008 0.000 2.096 171 R HA -0.258 4.082 4.340 -0.000 0.000 0.240 171 R C 2.360 178.656 176.300 -0.008 0.000 1.139 171 R CA 2.222 58.318 56.100 -0.006 0.000 0.952 171 R CB -0.356 29.941 30.300 -0.004 0.000 0.854 171 R HN 0.620 nan 8.270 nan 0.000 0.436 172 E N -0.652 119.542 120.200 -0.009 0.000 2.072 172 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 172 E C 1.808 178.400 176.600 -0.014 0.000 0.982 172 E CA 0.903 57.297 56.400 -0.011 0.000 0.803 172 E CB -0.047 29.646 29.700 -0.011 0.000 0.755 172 E HN 0.472 nan 8.360 nan 0.000 0.453 173 A N 1.039 123.849 122.820 -0.016 0.000 1.902 173 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 173 A C 2.160 179.729 177.584 -0.024 0.000 1.181 173 A CA 1.112 53.137 52.037 -0.021 0.000 0.623 173 A CB -0.642 18.346 19.000 -0.020 0.000 0.818 173 A HN 0.280 nan 8.150 nan 0.000 0.443 174 L N -0.966 120.243 121.223 -0.023 0.000 2.093 174 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 174 L C 2.860 179.718 176.870 -0.020 0.000 1.085 174 L CA 1.402 56.226 54.840 -0.027 0.000 0.755 174 L CB -0.555 41.491 42.059 -0.021 0.000 0.904 174 L HN 0.485 nan 8.230 nan 0.000 0.435 175 Q N -0.016 119.776 119.800 -0.013 0.000 2.124 175 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 175 Q C 2.300 178.293 176.000 -0.011 0.000 0.977 175 Q CA 1.426 57.224 55.803 -0.009 0.000 0.850 175 Q CB -0.113 28.621 28.738 -0.007 0.000 0.901 175 Q HN 0.537 nan 8.270 nan 0.000 0.429 176 I N 0.054 120.615 120.570 -0.016 0.000 2.252 176 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 176 I C 2.314 178.421 176.117 -0.018 0.000 1.102 176 I CA 0.747 62.037 61.300 -0.017 0.000 1.385 176 I CB -0.242 37.744 38.000 -0.023 0.000 1.064 176 I HN 0.296 nan 8.210 nan 0.000 0.414 177 M N 0.223 119.808 119.600 -0.025 0.000 2.065 177 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 177 M C 1.552 177.837 176.300 -0.026 0.000 1.071 177 M CA 1.845 57.126 55.300 -0.032 0.000 1.109 177 M CB -1.218 31.348 32.600 -0.056 0.000 1.313 177 M HN 0.187 nan 8.290 nan 0.000 0.408 178 D N 0.095 120.482 120.400 -0.020 0.000 2.371 178 D HA -0.009 4.631 4.640 -0.000 0.000 0.234 178 D C 1.647 177.947 176.300 0.000 0.000 1.049 178 D CA 0.375 54.373 54.000 -0.003 0.000 0.907 178 D CB -0.147 40.658 40.800 0.008 0.000 0.891 178 D HN 0.239 nan 8.370 nan 0.000 0.531 179 S N 0.552 116.250 115.700 -0.003 0.000 2.489 179 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 179 S C 0.616 175.216 174.600 -0.000 0.000 0.995 179 S CA 0.442 58.641 58.200 -0.001 0.000 0.934 179 S CB 0.199 63.398 63.200 -0.002 0.000 0.771 179 S HN 0.498 nan 8.310 nan 0.000 0.522 180 D N -0.424 119.976 120.400 -0.001 0.000 2.838 180 D HA 0.045 4.685 4.640 -0.000 0.000 0.334 180 D C -1.517 174.778 176.300 -0.009 0.000 1.315 180 D CA -0.652 53.346 54.000 -0.003 0.000 0.917 180 D CB -0.199 40.603 40.800 0.004 0.000 1.435 180 D HN -0.031 nan 8.370 nan 0.000 0.517 181 D N -0.638 119.751 120.400 -0.019 0.000 2.841 181 D HA 0.251 4.891 4.640 -0.000 0.000 0.244 181 D C 1.399 177.675 176.300 -0.041 0.000 1.228 181 D CA 0.398 54.376 54.000 -0.036 0.000 0.872 181 D CB -0.877 39.889 40.800 -0.057 0.000 1.082 181 D HN 0.892 nan 8.370 nan 0.000 0.457 182 G N 0.962 109.751 108.800 -0.017 0.000 2.196 182 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.268 182 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.268 182 G C 0.829 175.760 174.900 0.053 0.000 0.975 182 G CA 0.694 45.795 45.100 0.002 0.000 0.648 182 G HN 0.507 nan 8.290 nan 0.000 0.538 183 E N -0.288 119.940 120.200 0.046 0.000 2.070 183 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 183 E C 2.259 178.975 176.600 0.194 0.000 1.004 183 E CA 1.905 58.373 56.400 0.113 0.000 0.805 183 E CB -0.172 29.565 29.700 0.061 0.000 0.744 183 E HN 0.728 nan 8.360 nan 0.000 0.451 184 Q N -0.615 119.261 119.800 0.127 0.000 2.079 184 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 184 Q C 2.071 178.164 176.000 0.155 0.000 0.974 184 Q CA 1.271 57.150 55.803 0.126 0.000 0.840 184 Q CB -0.143 28.639 28.738 0.074 0.000 0.898 184 Q HN 0.364 nan 8.270 nan 0.000 0.430 185 A N 0.175 123.077 122.820 0.137 0.000 1.933 185 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 185 A C 1.805 179.558 177.584 0.281 0.000 1.175 185 A CA 1.204 53.334 52.037 0.154 0.000 0.628 185 A CB -0.863 18.206 19.000 0.113 0.000 0.814 185 A HN 0.598 nan 8.150 nan 0.000 0.444 186 F N 0.711 120.746 119.950 0.142 0.000 2.075 186 F HA -0.116 4.411 4.527 0.000 0.000 0.297 186 F C 1.859 177.823 175.800 0.274 0.000 1.113 186 F CA 1.748 59.863 58.000 0.192 0.000 1.218 186 F CB -0.362 38.643 39.000 0.008 0.000 0.984 186 F HN 0.127 nan 8.300 nan 0.000 0.472 187 L N -0.666 120.600 121.223 0.072 0.000 2.191 187 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 187 L C 2.403 179.243 176.870 -0.049 0.000 1.103 187 L CA 1.540 56.343 54.840 -0.063 0.000 0.769 187 L CB -0.962 41.140 42.059 0.071 0.000 0.908 187 L HN 0.252 nan 8.230 nan 0.000 0.438 188 H N -0.120 118.934 119.070 -0.028 0.000 2.307 188 H HA -0.082 4.474 4.556 -0.000 0.000 0.303 188 H C 2.209 177.480 175.328 -0.094 0.000 1.073 188 H CA 1.711 57.736 56.048 -0.040 0.000 1.338 188 H CB -0.156 29.606 29.762 -0.000 0.000 1.389 188 H HN 0.210 nan 8.280 nan 0.000 0.503 189 G N 0.293 109.139 108.800 0.078 0.000 2.442 189 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 189 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 189 G C 1.672 176.296 174.900 -0.461 0.000 1.141 189 G CA 0.936 45.935 45.100 -0.168 0.000 0.763 189 G HN 0.373 nan 8.290 nan 0.000 0.554 190 L N 0.520 121.540 121.223 -0.338 0.000 2.046 190 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 190 L C 2.637 179.359 176.870 -0.247 0.000 1.077 190 L CA 1.866 56.508 54.840 -0.330 0.000 0.747 190 L CB -0.341 41.490 42.059 -0.380 0.000 0.896 190 L HN 0.091 nan 8.230 nan 0.000 0.432 191 E N -0.511 119.552 120.200 -0.228 0.000 2.110 191 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 191 E C 2.290 178.771 176.600 -0.198 0.000 0.988 191 E CA 1.386 57.667 56.400 -0.198 0.000 0.804 191 E CB -0.374 29.188 29.700 -0.230 0.000 0.745 191 E HN 0.507 nan 8.360 nan 0.000 0.458 192 S N 0.992 116.552 115.700 -0.234 0.000 2.402 192 S HA -0.050 4.419 4.470 -0.000 0.000 0.229 192 S C 2.082 176.516 174.600 -0.276 0.000 1.021 192 S CA 0.478 58.548 58.200 -0.217 0.000 0.974 192 S CB -0.128 62.957 63.200 -0.191 0.000 0.800 192 S HN 0.169 nan 8.310 nan 0.000 0.484 193 L N 1.059 122.067 121.223 -0.357 0.000 1.976 193 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 193 L C 2.218 178.810 176.870 -0.464 0.000 1.071 193 L CA 1.412 55.949 54.840 -0.505 0.000 0.746 193 L CB -0.470 41.341 42.059 -0.414 0.000 0.890 193 L HN 0.306 nan 8.230 nan 0.000 0.432 194 I N -0.674 119.840 120.570 -0.093 0.000 2.208 194 I HA -0.336 3.833 4.170 -0.000 0.000 0.245 194 I C 2.718 178.926 176.117 0.151 0.000 1.097 194 I CA 1.091 62.513 61.300 0.204 0.000 1.363 194 I CB -0.338 37.734 38.000 0.121 0.000 1.051 194 I HN 0.256 nan 8.210 nan 0.000 0.413 195 R N 1.569 122.064 120.500 -0.009 0.000 2.092 195 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 195 R C 2.156 178.469 176.300 0.022 0.000 1.119 195 R CA 1.602 57.710 56.100 0.012 0.000 0.970 195 R CB -1.202 29.070 30.300 -0.047 0.000 0.864 195 R HN 0.363 nan 8.270 nan 0.000 0.440 196 G N -0.586 108.155 108.800 -0.099 0.000 2.418 196 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 196 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 196 G C 1.081 175.991 174.900 0.017 0.000 1.158 196 G CA 0.741 45.770 45.100 -0.118 0.000 0.771 196 G HN 0.296 nan 8.290 nan 0.000 0.545 197 F N 0.961 121.016 119.950 0.175 0.000 2.171 197 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 197 F C 2.520 178.510 175.800 0.316 0.000 1.090 197 F CA 1.036 59.182 58.000 0.243 0.000 1.293 197 F CB -0.664 38.516 39.000 0.300 0.000 1.013 197 F HN 0.244 nan 8.300 nan 0.000 0.486 198 E N 0.309 120.873 120.200 0.607 0.000 2.077 198 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 198 E C 2.314 179.067 176.600 0.255 0.000 0.989 198 E CA 1.199 57.909 56.400 0.516 0.000 0.800 198 E CB -0.036 29.890 29.700 0.378 0.000 0.746 198 E HN 0.177 nan 8.360 nan 0.000 0.452 199 V N 1.062 121.079 119.914 0.171 0.000 2.343 199 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 199 V C 2.490 178.640 176.094 0.094 0.000 1.051 199 V CA 2.076 64.435 62.300 0.099 0.000 1.036 199 V CB -0.620 31.239 31.823 0.060 0.000 0.654 199 V HN 0.293 nan 8.190 nan 0.000 0.451 200 Q N 0.360 120.236 119.800 0.128 0.000 2.002 200 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 200 Q C 2.143 178.177 176.000 0.057 0.000 0.988 200 Q CA 2.182 58.053 55.803 0.112 0.000 0.843 200 Q CB -0.714 28.136 28.738 0.188 0.000 0.908 200 Q HN 0.576 nan 8.270 nan 0.000 0.420 201 L N -0.253 120.988 121.223 0.029 0.000 2.042 201 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 201 L C 2.013 178.834 176.870 -0.082 0.000 1.076 201 L CA 2.022 56.782 54.840 -0.133 0.000 0.749 201 L CB -0.598 41.252 42.059 -0.349 0.000 0.893 201 L HN 0.383 nan 8.230 nan 0.000 0.432 202 T N -0.071 114.481 114.554 -0.004 0.000 2.708 202 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 202 T C 1.886 176.583 174.700 -0.004 0.000 1.037 202 T CA 1.269 63.371 62.100 0.004 0.000 1.146 202 T CB -0.339 68.552 68.868 0.038 0.000 0.865 202 T HN 0.555 nan 8.240 nan 0.000 0.435 203 A N 0.894 123.718 122.820 0.007 0.000 1.986 203 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 203 A C 1.501 179.081 177.584 -0.007 0.000 1.171 203 A CA 1.481 53.521 52.037 0.005 0.000 0.640 203 A CB -0.708 18.302 19.000 0.016 0.000 0.811 203 A HN 0.572 nan 8.150 nan 0.000 0.451 204 L N -4.612 116.598 121.223 -0.021 0.000 5.323 204 L HA -0.333 4.006 4.340 -0.000 0.000 0.053 204 L C 1.455 178.315 176.870 -0.017 0.000 3.097 204 L CA 1.501 56.322 54.840 -0.030 0.000 1.447 204 L CB -1.133 40.907 42.059 -0.032 0.000 2.992 204 L HN 0.395 nan 8.230 nan 0.000 0.968 205 L N 0.441 121.656 121.223 -0.014 0.000 2.693 205 L HA 0.185 4.524 4.340 -0.000 0.000 0.235 205 L C 1.036 177.904 176.870 -0.002 0.000 1.127 205 L CA 0.590 55.425 54.840 -0.007 0.000 0.914 205 L CB -0.006 42.047 42.059 -0.009 0.000 1.193 205 L HN 0.419 nan 8.230 nan 0.000 0.502 206 Q N -0.010 119.789 119.800 -0.002 0.000 2.306 206 Q HA 0.248 4.588 4.340 -0.000 0.000 0.241 206 Q C -0.237 175.767 176.000 0.006 0.000 0.948 206 Q CA -0.524 55.280 55.803 0.001 0.000 0.886 206 Q CB 1.214 29.952 28.738 0.001 0.000 1.227 206 Q HN 0.176 nan 8.270 nan 0.000 0.457 207 I N 2.606 123.180 120.570 0.007 0.000 2.505 207 I HA 0.050 4.219 4.170 -0.000 0.000 0.287 207 I C 0.102 176.225 176.117 0.010 0.000 1.104 207 I CA -0.150 61.156 61.300 0.010 0.000 1.387 207 I CB 0.581 38.586 38.000 0.008 0.000 1.404 207 I HN 0.463 nan 8.210 nan 0.000 0.528 208 V N 0.000 119.923 119.914 0.014 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 208 V CA 0.000 62.309 62.300 0.016 0.000 1.235 208 V CB 0.000 31.836 31.823 0.021 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556