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 1yds_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVA GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KDGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.177 176.094 0.139 0.000 1.182 15 V CA 0.000 62.369 62.300 0.115 0.000 1.235 15 V CB 0.000 31.845 31.823 0.036 0.000 1.184 16 K N 1.225 121.664 120.400 0.064 0.000 2.063 16 K HA -0.196 4.410 4.320 0.478 0.000 0.208 16 K C 1.803 178.425 176.600 0.037 0.000 1.048 16 K CA 2.494 58.802 56.287 0.034 0.000 0.928 16 K CB -0.116 32.391 32.500 0.012 0.000 0.713 16 K HN 0.677 nan 8.250 nan 0.000 0.442 17 E N -0.419 119.818 120.200 0.060 0.000 2.051 17 E HA -0.160 4.477 4.350 0.478 0.000 0.192 17 E C 1.764 178.421 176.600 0.096 0.000 0.991 17 E CA 1.373 57.812 56.400 0.064 0.000 0.799 17 E CB -0.480 29.263 29.700 0.071 0.000 0.748 17 E HN 0.325 nan 8.360 nan 0.000 0.449 18 F N 1.392 121.345 119.950 0.005 0.000 2.069 18 F HA -0.190 4.619 4.527 0.469 0.000 0.298 18 F C 1.754 177.584 175.800 0.051 0.000 1.113 18 F CA 1.170 59.181 58.000 0.018 0.000 1.214 18 F CB -0.385 38.603 39.000 -0.020 0.000 0.978 18 F HN -0.034 nan 8.300 nan 0.000 0.474 19 L N 0.855 121.914 121.223 -0.273 0.000 2.079 19 L HA -0.158 4.468 4.340 0.478 0.000 0.210 19 L C 2.814 179.539 176.870 -0.243 0.000 1.081 19 L CA 1.835 56.461 54.840 -0.357 0.000 0.752 19 L CB -2.259 39.732 42.059 -0.113 0.000 0.896 19 L HN 0.348 nan 8.230 nan 0.000 0.433 20 A N -0.908 121.835 122.820 -0.128 0.000 1.883 20 A HA -0.227 4.380 4.320 0.478 0.000 0.217 20 A C 2.381 179.918 177.584 -0.079 0.000 1.186 20 A CA 1.618 53.608 52.037 -0.079 0.000 0.624 20 A CB -0.379 18.600 19.000 -0.034 0.000 0.822 20 A HN 0.238 nan 8.150 nan 0.000 0.444 21 K N -0.351 119.996 120.400 -0.089 0.000 2.057 21 K HA -0.068 4.538 4.320 0.478 0.000 0.207 21 K C 2.326 178.879 176.600 -0.079 0.000 1.049 21 K CA 1.334 57.587 56.287 -0.056 0.000 0.931 21 K CB -0.790 31.699 32.500 -0.019 0.000 0.714 21 K HN 0.455 nan 8.250 nan 0.000 0.440 22 A N 1.480 124.174 122.820 -0.209 0.000 1.908 22 A HA -0.226 4.381 4.320 0.478 0.000 0.218 22 A C 2.199 179.769 177.584 -0.024 0.000 1.181 22 A CA 2.006 53.952 52.037 -0.152 0.000 0.627 22 A CB -0.417 18.373 19.000 -0.349 0.000 0.818 22 A HN 0.303 nan 8.150 nan 0.000 0.445 23 K N -0.396 119.959 120.400 -0.075 0.000 2.097 23 K HA -0.164 4.443 4.320 0.478 0.000 0.206 23 K C 1.974 178.621 176.600 0.078 0.000 1.049 23 K CA 1.515 57.796 56.287 -0.011 0.000 0.933 23 K CB -0.140 32.323 32.500 -0.062 0.000 0.717 23 K HN 0.646 nan 8.250 nan 0.000 0.442 24 E N 0.357 120.579 120.200 0.037 0.000 2.077 24 E HA -0.235 4.402 4.350 0.478 0.000 0.193 24 E C 1.710 178.351 176.600 0.068 0.000 0.989 24 E CA 1.649 58.077 56.400 0.046 0.000 0.800 24 E CB -0.099 29.616 29.700 0.025 0.000 0.746 24 E HN 0.417 nan 8.360 nan 0.000 0.452 25 D N 0.110 120.560 120.400 0.084 0.000 2.117 25 D HA -0.188 4.739 4.640 0.478 0.000 0.198 25 D C 1.827 178.203 176.300 0.126 0.000 0.982 25 D CA 0.798 54.857 54.000 0.097 0.000 0.828 25 D CB -0.167 40.701 40.800 0.112 0.000 0.967 25 D HN 0.108 nan 8.370 nan 0.000 0.464 26 F N 0.390 120.365 119.950 0.042 0.000 2.134 26 F HA -0.093 4.721 4.527 0.477 0.000 0.299 26 F C 1.764 177.624 175.800 0.100 0.000 1.097 26 F CA 0.875 58.911 58.000 0.060 0.000 1.264 26 F CB -0.228 38.766 39.000 -0.010 0.000 1.001 26 F HN -0.003 nan 8.300 nan 0.000 0.479 27 L N 0.858 122.099 121.223 0.031 0.000 2.083 27 L HA -0.201 4.426 4.340 0.478 0.000 0.209 27 L C 2.380 179.234 176.870 -0.026 0.000 1.083 27 L CA 1.526 56.354 54.840 -0.020 0.000 0.752 27 L CB -1.408 40.694 42.059 0.072 0.000 0.899 27 L HN 0.111 nan 8.230 nan 0.000 0.433 28 K N 0.141 120.531 120.400 -0.017 0.000 2.032 28 K HA -0.188 4.419 4.320 0.478 0.000 0.209 28 K C 2.107 178.674 176.600 -0.055 0.000 1.048 28 K CA 1.382 57.659 56.287 -0.018 0.000 0.927 28 K CB -0.218 32.281 32.500 -0.002 0.000 0.712 28 K HN 0.286 nan 8.250 nan 0.000 0.441 29 K N -0.191 120.156 120.400 -0.088 0.000 2.103 29 K HA -0.109 4.498 4.320 0.478 0.000 0.204 29 K C 1.853 178.349 176.600 -0.173 0.000 1.052 29 K CA 0.832 57.050 56.287 -0.114 0.000 0.945 29 K CB -0.169 32.278 32.500 -0.088 0.000 0.722 29 K HN 0.305 nan 8.250 nan 0.000 0.443 30 W N 2.696 123.708 121.300 -0.479 0.000 2.335 30 W HA -0.255 4.689 4.660 0.474 0.000 0.311 30 W C 1.115 177.490 176.519 -0.240 0.000 1.213 30 W CA 1.755 58.807 57.345 -0.489 0.000 1.274 30 W CB 0.129 29.153 29.460 -0.727 0.000 1.148 30 W HN 0.127 nan 8.180 nan 0.000 0.498 31 E N -0.496 119.606 120.200 -0.163 0.000 2.112 31 E HA -0.103 4.534 4.350 0.478 0.000 0.190 31 E C 0.504 176.992 176.600 -0.187 0.000 0.979 31 E CA 0.700 56.994 56.400 -0.175 0.000 0.814 31 E CB -0.598 29.082 29.700 -0.033 0.000 0.762 31 E HN 0.217 nan 8.360 nan 0.000 0.460 32 N N 2.011 120.621 118.700 -0.150 0.000 2.990 32 N HA 0.184 5.210 4.740 0.478 0.000 0.288 32 N C -2.551 172.877 175.510 -0.136 0.000 1.624 32 N CA -1.085 51.890 53.050 -0.125 0.000 0.961 32 N CB 1.348 39.789 38.487 -0.077 0.000 1.259 32 N HN 0.059 nan 8.380 nan 0.000 0.489 33 P HA 0.081 nan 4.420 nan 0.000 0.268 33 P C -0.329 176.891 177.300 -0.133 0.000 1.205 33 P CA -0.196 62.798 63.100 -0.176 0.000 0.771 33 P CB 1.083 32.640 31.700 -0.238 0.000 0.858 34 A N 3.377 126.129 122.820 -0.113 0.000 2.332 34 A HA 0.353 4.960 4.320 0.478 0.000 0.258 34 A C 0.102 177.626 177.584 -0.099 0.000 1.087 34 A CA -0.116 51.872 52.037 -0.081 0.000 0.802 34 A CB 0.241 19.208 19.000 -0.055 0.000 1.042 34 A HN 0.617 nan 8.150 nan 0.000 0.489 35 Q N -0.237 119.529 119.800 -0.056 0.000 2.416 35 Q HA 0.289 4.916 4.340 0.478 0.000 0.281 35 Q C -0.990 175.023 176.000 0.021 0.000 1.067 35 Q CA -0.981 54.796 55.803 -0.044 0.000 0.809 35 Q CB 1.767 30.486 28.738 -0.032 0.000 1.418 35 Q HN 0.873 nan 8.270 nan 0.000 0.411 36 N N 0.910 119.655 118.700 0.075 0.000 2.691 36 N HA -0.182 4.844 4.740 0.478 0.000 0.277 36 N C -0.012 175.538 175.510 0.066 0.000 1.029 36 N CA 1.183 54.306 53.050 0.120 0.000 0.798 36 N CB -0.347 38.187 38.487 0.078 0.000 0.922 36 N HN 0.609 nan 8.380 nan 0.000 0.562 37 T N -2.418 112.223 114.554 0.145 0.000 3.235 37 T HA 0.611 5.247 4.350 0.478 0.000 0.251 37 T C 0.524 175.257 174.700 0.054 0.000 1.060 37 T CA 0.231 62.418 62.100 0.145 0.000 0.949 37 T CB 0.287 69.308 68.868 0.256 0.000 1.020 37 T HN 0.543 nan 8.240 nan 0.000 0.564 38 A N 0.135 122.877 122.820 -0.130 0.000 2.438 38 A HA 0.683 5.290 4.320 0.478 0.000 0.301 38 A C -1.798 175.178 177.584 -1.014 0.000 1.101 38 A CA -1.133 50.618 52.037 -0.478 0.000 0.621 38 A CB 0.603 19.340 19.000 -0.438 0.000 1.350 38 A HN 0.505 nan 8.150 nan 0.000 0.496 39 H N -0.760 117.793 119.070 -0.862 0.000 2.865 39 H HA 0.539 5.382 4.556 0.478 0.000 0.372 39 H C 0.885 175.675 175.328 -0.897 0.000 1.173 39 H CA -0.627 54.885 56.048 -0.893 0.000 1.147 39 H CB 1.832 31.352 29.762 -0.403 0.000 1.805 39 H HN 0.498 nan 8.280 nan 0.000 0.553 40 L N 0.894 121.807 121.223 -0.517 0.000 2.083 40 L HA -0.137 4.490 4.340 0.478 0.000 0.209 40 L C 0.911 177.802 176.870 0.035 0.000 1.083 40 L CA 1.931 56.669 54.840 -0.169 0.000 0.752 40 L CB -0.212 41.782 42.059 -0.108 0.000 0.899 40 L HN 0.847 nan 8.230 nan 0.000 0.433 41 D N -1.706 118.669 120.400 -0.042 0.000 2.352 41 D HA -0.173 4.753 4.640 0.478 0.000 0.232 41 D C 1.564 177.804 176.300 -0.100 0.000 1.055 41 D CA 0.421 54.391 54.000 -0.050 0.000 0.891 41 D CB -0.130 40.616 40.800 -0.090 0.000 0.897 41 D HN 0.437 nan 8.370 nan 0.000 0.529 42 Q N -0.964 118.741 119.800 -0.159 0.000 2.356 42 Q HA 0.185 4.811 4.340 0.478 0.000 0.205 42 Q C -0.412 175.265 176.000 -0.538 0.000 0.901 42 Q CA 0.170 55.731 55.803 -0.402 0.000 0.938 42 Q CB 0.367 28.774 28.738 -0.552 0.000 1.081 42 Q HN 0.272 nan 8.270 nan 0.000 0.517 43 F N 0.449 120.405 119.950 0.010 0.000 2.538 43 F HA 0.345 5.159 4.527 0.477 0.000 0.325 43 F C 0.130 175.948 175.800 0.029 0.000 1.066 43 F CA -1.191 56.850 58.000 0.069 0.000 0.946 43 F CB 1.411 40.468 39.000 0.096 0.000 1.199 43 F HN -0.223 nan 8.300 nan 0.000 0.473 44 E N 2.709 123.032 120.200 0.205 0.000 2.113 44 E HA 0.186 4.823 4.350 0.478 0.000 0.273 44 E C -0.534 176.147 176.600 0.134 0.000 0.924 44 E CA -0.836 55.635 56.400 0.118 0.000 0.764 44 E CB 1.020 30.753 29.700 0.055 0.000 1.104 44 E HN 0.630 nan 8.360 nan 0.000 0.406 45 R N 5.392 125.961 120.500 0.115 0.000 2.401 45 R HA 0.104 4.731 4.340 0.478 0.000 0.299 45 R C 0.038 176.382 176.300 0.074 0.000 1.064 45 R CA 0.249 56.406 56.100 0.095 0.000 1.000 45 R CB 0.379 30.729 30.300 0.085 0.000 0.973 45 R HN 0.676 nan 8.270 nan 0.000 0.438 46 I N 2.494 123.102 120.570 0.063 0.000 3.534 46 I HA 0.208 4.664 4.170 0.478 0.000 0.251 46 I C 0.291 176.433 176.117 0.041 0.000 1.136 46 I CA 0.041 61.375 61.300 0.056 0.000 1.475 46 I CB 0.284 38.327 38.000 0.071 0.000 1.526 46 I HN 0.524 nan 8.210 nan 0.000 0.454 47 K N 0.514 120.925 120.400 0.018 0.000 2.557 47 K HA 0.325 4.932 4.320 0.478 0.000 0.261 47 K C -1.240 175.361 176.600 0.002 0.000 0.932 47 K CA -0.468 55.834 56.287 0.025 0.000 0.829 47 K CB 2.119 34.640 32.500 0.036 0.000 1.358 47 K HN -0.141 nan 8.250 nan 0.000 0.430 48 T N 4.411 118.987 114.554 0.037 0.000 2.799 48 T HA 0.178 4.815 4.350 0.478 0.000 0.296 48 T C 1.210 175.921 174.700 0.018 0.000 0.947 48 T CA -0.062 62.038 62.100 0.000 0.000 1.141 48 T CB 0.329 69.208 68.868 0.018 0.000 0.891 48 T HN 0.465 nan 8.240 nan 0.000 0.533 49 L N 2.401 123.557 121.223 -0.111 0.000 2.416 49 L HA 0.380 5.006 4.340 0.478 0.000 0.216 49 L C 1.357 178.188 176.870 -0.066 0.000 1.098 49 L CA 0.000 54.757 54.840 -0.139 0.000 0.840 49 L CB 0.115 41.916 42.059 -0.430 0.000 0.981 49 L HN 0.750 nan 8.230 nan 0.000 0.462 50 G N -1.626 106.954 108.800 -0.366 0.000 2.632 50 G HA2 0.452 4.699 3.960 0.478 0.000 0.292 50 G HA3 0.452 4.699 3.960 0.478 0.000 0.292 50 G C -1.664 172.862 174.900 -0.624 0.000 1.465 50 G CA -0.232 44.524 45.100 -0.573 0.000 0.824 50 G HN -0.296 nan 8.290 nan 0.000 0.509 51 T N -1.353 112.833 114.554 -0.612 0.000 2.907 51 T HA 0.882 5.519 4.350 0.478 0.000 0.290 51 T C 0.420 174.978 174.700 -0.236 0.000 1.066 51 T CA 0.538 62.414 62.100 -0.373 0.000 1.012 51 T CB 1.708 70.375 68.868 -0.335 0.000 1.184 51 T HN 1.532 nan 8.240 nan 0.000 0.522 52 G N 0.284 108.952 108.800 -0.219 0.000 2.976 52 G HA2 0.459 4.706 3.960 0.478 0.000 0.276 52 G HA3 0.459 4.706 3.960 0.478 0.000 0.276 52 G C 0.520 175.238 174.900 -0.304 0.000 1.207 52 G CA 0.010 44.947 45.100 -0.271 0.000 0.803 52 G HN 0.596 nan 8.290 nan 0.000 0.572 53 S N -0.608 114.769 115.700 -0.539 0.000 2.427 53 S HA 0.135 4.892 4.470 0.478 0.000 0.224 53 S C 1.300 175.701 174.600 -0.332 0.000 1.047 53 S CA 1.089 59.002 58.200 -0.478 0.000 0.953 53 S CB -0.205 62.648 63.200 -0.579 0.000 0.824 53 S HN 0.443 nan 8.310 nan 0.000 0.502 54 F N 0.436 120.360 119.950 -0.044 0.000 2.654 54 F HA 0.693 5.506 4.527 0.476 0.000 0.303 54 F C 1.030 176.768 175.800 -0.103 0.000 1.099 54 F CA -0.401 57.560 58.000 -0.066 0.000 1.270 54 F CB 0.027 38.986 39.000 -0.068 0.000 1.024 54 F HN 0.226 nan 8.300 nan 0.000 0.548 55 G N 0.916 109.679 108.800 -0.062 0.000 2.565 55 G HA2 0.598 4.845 3.960 0.478 0.000 0.142 55 G HA3 0.598 4.845 3.960 0.478 0.000 0.142 55 G C -1.424 173.408 174.900 -0.114 0.000 1.181 55 G CA -0.630 44.425 45.100 -0.075 0.000 1.066 55 G HN 0.286 nan 8.290 nan 0.000 0.530 56 R N -1.608 118.824 120.500 -0.113 0.000 2.828 56 R HA 0.557 5.183 4.340 0.478 0.000 0.280 56 R C -2.206 174.029 176.300 -0.109 0.000 1.020 56 R CA -0.739 55.280 56.100 -0.136 0.000 0.855 56 R CB 1.056 31.285 30.300 -0.118 0.000 1.278 56 R HN 0.672 nan 8.270 nan 0.000 0.495 57 V N 2.472 122.309 119.914 -0.128 0.000 2.417 57 V HA 0.511 4.918 4.120 0.478 0.000 0.291 57 V C 0.113 176.152 176.094 -0.092 0.000 1.024 57 V CA -0.608 61.640 62.300 -0.086 0.000 0.861 57 V CB 1.578 33.361 31.823 -0.067 0.000 0.985 57 V HN 0.593 nan 8.190 nan 0.000 0.436 58 M N 4.857 124.424 119.600 -0.055 0.000 2.456 58 M HA 0.507 5.274 4.480 0.478 0.000 0.324 58 M C -0.771 175.491 176.300 -0.064 0.000 1.124 58 M CA -0.651 54.620 55.300 -0.049 0.000 0.959 58 M CB 2.385 34.982 32.600 -0.004 0.000 1.692 58 M HN 0.440 nan 8.290 nan 0.000 0.444 59 L N 3.267 124.423 121.223 -0.113 0.000 2.331 59 L HA 0.554 5.180 4.340 0.478 0.000 0.278 59 L C -1.121 175.735 176.870 -0.023 0.000 1.106 59 L CA -0.185 54.543 54.840 -0.186 0.000 0.824 59 L CB 1.018 42.884 42.059 -0.322 0.000 1.142 59 L HN 0.567 nan 8.230 nan 0.000 0.443 60 V N 5.769 125.718 119.914 0.058 0.000 3.102 60 V HA 0.532 4.939 4.120 0.478 0.000 0.312 60 V C -1.083 175.120 176.094 0.182 0.000 1.135 60 V CA -0.808 61.585 62.300 0.154 0.000 1.022 60 V CB 2.745 34.675 31.823 0.178 0.000 1.056 60 V HN 0.844 nan 8.190 nan 0.000 0.436 61 K N 1.811 122.313 120.400 0.170 0.000 2.426 61 K HA 0.440 5.046 4.320 0.478 0.000 0.254 61 K C -1.360 175.346 176.600 0.176 0.000 0.936 61 K CA -0.729 55.554 56.287 -0.007 0.000 0.801 61 K CB 1.022 33.374 32.500 -0.247 0.000 1.139 61 K HN 0.881 nan 8.250 nan 0.000 0.424 62 H N 4.986 124.099 119.070 0.072 0.000 3.089 62 H HA 0.095 4.939 4.556 0.480 0.000 0.262 62 H C 0.884 176.113 175.328 -0.165 0.000 1.160 62 H CA 0.397 56.372 56.048 -0.121 0.000 1.482 62 H CB 0.375 30.213 29.762 0.127 0.000 1.511 62 H HN 0.701 nan 8.280 nan 0.000 0.483 63 M N 2.483 121.915 119.600 -0.279 0.000 2.260 63 M HA -0.185 4.581 4.480 0.478 0.000 0.261 63 M C 1.767 177.880 176.300 -0.312 0.000 1.066 63 M CA 1.563 56.711 55.300 -0.253 0.000 1.082 63 M CB 0.173 32.648 32.600 -0.209 0.000 1.388 63 M HN 0.636 nan 8.290 nan 0.000 0.419 64 E N -1.117 118.752 120.200 -0.551 0.000 2.170 64 E HA -0.079 4.557 4.350 0.478 0.000 0.191 64 E C 1.845 178.294 176.600 -0.251 0.000 0.981 64 E CA 1.827 57.980 56.400 -0.411 0.000 0.830 64 E CB -0.849 28.563 29.700 -0.481 0.000 0.775 64 E HN 0.601 nan 8.360 nan 0.000 0.470 65 T N -3.319 111.102 114.554 -0.222 0.000 3.015 65 T HA 0.382 5.019 4.350 0.478 0.000 0.250 65 T C 1.599 176.303 174.700 0.006 0.000 1.057 65 T CA 0.624 62.723 62.100 -0.002 0.000 1.066 65 T CB 0.362 69.359 68.868 0.215 0.000 0.959 65 T HN 0.317 nan 8.240 nan 0.000 0.488 66 G N 1.884 110.664 108.800 -0.034 0.000 2.159 66 G HA2 -0.229 4.017 3.960 0.478 0.000 0.256 66 G HA3 -0.229 4.017 3.960 0.478 0.000 0.256 66 G C -0.122 174.743 174.900 -0.058 0.000 0.977 66 G CA -0.106 44.968 45.100 -0.045 0.000 0.652 66 G HN 0.607 nan 8.290 nan 0.000 0.531 67 N N 0.599 119.279 118.700 -0.032 0.000 2.515 67 N HA 0.398 5.425 4.740 0.478 0.000 0.279 67 N C -0.208 175.086 175.510 -0.360 0.000 1.164 67 N CA -0.098 52.865 53.050 -0.145 0.000 0.982 67 N CB 0.484 38.857 38.487 -0.189 0.000 1.170 67 N HN 0.339 nan 8.380 nan 0.000 0.474 68 H N 1.145 120.054 119.070 -0.269 0.000 2.463 68 H HA 0.385 5.227 4.556 0.476 0.000 0.332 68 H C -0.630 174.502 175.328 -0.327 0.000 1.127 68 H CA 0.051 55.997 56.048 -0.170 0.000 1.238 68 H CB 1.068 30.817 29.762 -0.022 0.000 1.478 68 H HN 0.483 nan 8.280 nan 0.000 0.499 69 Y N -0.782 119.672 120.300 0.257 0.000 2.689 69 Y HA 0.462 5.294 4.550 0.470 0.000 0.333 69 Y C -0.428 175.540 175.900 0.113 0.000 1.190 69 Y CA -1.111 57.122 58.100 0.223 0.000 1.063 69 Y CB 1.417 40.010 38.460 0.222 0.000 1.294 69 Y HN 0.671 nan 8.280 nan 0.000 0.466 70 A N 2.151 125.155 122.820 0.306 0.000 2.273 70 A HA 0.651 5.257 4.320 0.478 0.000 0.315 70 A C -0.887 176.752 177.584 0.091 0.000 1.256 70 A CA -0.606 51.520 52.037 0.147 0.000 0.851 70 A CB 0.338 19.450 19.000 0.187 0.000 1.172 70 A HN 0.750 nan 8.150 nan 0.000 0.508 71 M N 3.670 123.285 119.600 0.026 0.000 2.129 71 M HA 0.356 5.123 4.480 0.478 0.000 0.348 71 M C -0.334 175.959 176.300 -0.012 0.000 1.116 71 M CA -0.361 54.923 55.300 -0.025 0.000 1.022 71 M CB 0.645 33.197 32.600 -0.081 0.000 1.599 71 M HN 0.670 nan 8.290 nan 0.000 0.449 72 K N 5.988 126.377 120.400 -0.017 0.000 2.201 72 K HA 0.528 5.135 4.320 0.478 0.000 0.278 72 K C -1.510 175.043 176.600 -0.078 0.000 1.027 72 K CA -0.377 55.891 56.287 -0.033 0.000 0.909 72 K CB 0.781 33.275 32.500 -0.009 0.000 1.062 72 K HN 0.759 nan 8.250 nan 0.000 0.465 73 I N 5.719 126.222 120.570 -0.112 0.000 2.389 73 I HA 0.249 4.705 4.170 0.478 0.000 0.288 73 I C -0.914 175.052 176.117 -0.252 0.000 0.999 73 I CA -1.019 60.131 61.300 -0.249 0.000 1.129 73 I CB 1.388 39.297 38.000 -0.151 0.000 1.288 73 I HN 0.336 nan 8.210 nan 0.000 0.444 74 L N 5.216 126.212 121.223 -0.377 0.000 2.313 74 L HA 0.386 5.012 4.340 0.478 0.000 0.283 74 L C -0.140 176.521 176.870 -0.348 0.000 1.013 74 L CA -0.256 54.428 54.840 -0.261 0.000 0.816 74 L CB 1.505 43.396 42.059 -0.281 0.000 1.236 74 L HN 0.583 nan 8.230 nan 0.000 0.419 75 D N 3.344 123.633 120.400 -0.186 0.000 2.325 75 D HA 0.069 4.995 4.640 0.478 0.000 0.251 75 D C 1.002 177.166 176.300 -0.227 0.000 1.196 75 D CA -0.090 53.800 54.000 -0.184 0.000 0.866 75 D CB 1.303 42.065 40.800 -0.065 0.000 1.101 75 D HN 0.462 nan 8.370 nan 0.000 0.476 76 K N 2.703 122.912 120.400 -0.319 0.000 2.074 76 K HA -0.220 4.386 4.320 0.478 0.000 0.209 76 K C 1.865 178.428 176.600 -0.061 0.000 1.048 76 K CA 1.323 57.411 56.287 -0.331 0.000 0.926 76 K CB 0.105 32.412 32.500 -0.322 0.000 0.713 76 K HN 0.580 nan 8.250 nan 0.000 0.444 77 Q N 0.801 120.580 119.800 -0.035 0.000 2.124 77 Q HA -0.141 4.486 4.340 0.478 0.000 0.202 77 Q C 1.948 177.956 176.000 0.013 0.000 0.977 77 Q CA 1.313 57.122 55.803 0.010 0.000 0.850 77 Q CB -0.065 28.677 28.738 0.007 0.000 0.901 77 Q HN 0.330 nan 8.270 nan 0.000 0.429 78 K N 0.117 120.523 120.400 0.010 0.000 2.097 78 K HA -0.067 4.540 4.320 0.478 0.000 0.205 78 K C 2.114 178.708 176.600 -0.010 0.000 1.050 78 K CA 1.000 57.324 56.287 0.062 0.000 0.938 78 K CB -0.006 32.585 32.500 0.151 0.000 0.718 78 K HN -0.005 nan 8.250 nan 0.000 0.442 79 V N 1.176 120.993 119.914 -0.161 0.000 2.343 79 V HA -0.219 4.188 4.120 0.478 0.000 0.247 79 V C 2.273 178.295 176.094 -0.119 0.000 1.051 79 V CA 1.465 63.542 62.300 -0.372 0.000 1.036 79 V CB -0.262 31.372 31.823 -0.315 0.000 0.654 79 V HN 0.072 nan 8.190 nan 0.000 0.451 80 V N -0.405 119.516 119.914 0.012 0.000 2.270 80 V HA -0.266 4.141 4.120 0.478 0.000 0.245 80 V C 2.427 178.517 176.094 -0.007 0.000 1.043 80 V CA 2.012 64.317 62.300 0.008 0.000 1.014 80 V CB -0.729 31.116 31.823 0.037 0.000 0.645 80 V HN 0.491 nan 8.190 nan 0.000 0.447 81 K N -0.216 120.190 120.400 0.011 0.000 2.127 81 K HA -0.166 4.440 4.320 0.478 0.000 0.208 81 K C 1.801 178.423 176.600 0.037 0.000 1.047 81 K CA 1.462 57.765 56.287 0.026 0.000 0.927 81 K CB -0.276 32.251 32.500 0.044 0.000 0.716 81 K HN 0.384 nan 8.250 nan 0.000 0.450 82 L N 0.540 121.789 121.223 0.043 0.000 2.592 82 L HA 0.054 4.681 4.340 0.478 0.000 0.227 82 L C -0.156 176.744 176.870 0.051 0.000 1.127 82 L CA 0.098 54.988 54.840 0.084 0.000 0.884 82 L CB -0.105 42.070 42.059 0.192 0.000 1.065 82 L HN 0.165 nan 8.230 nan 0.000 0.457 83 K N 0.973 121.372 120.400 -0.002 0.000 3.244 83 K HA -0.193 4.413 4.320 0.478 0.000 0.270 83 K C 0.164 176.743 176.600 -0.036 0.000 1.016 83 K CA 0.129 56.400 56.287 -0.026 0.000 0.754 83 K CB -0.891 31.603 32.500 -0.010 0.000 1.326 83 K HN 0.303 nan 8.250 nan 0.000 0.465 84 Q N -0.567 119.190 119.800 -0.072 0.000 2.135 84 Q HA 0.224 4.851 4.340 0.478 0.000 0.222 84 Q C 1.429 177.409 176.000 -0.034 0.000 0.808 84 Q CA -0.035 55.742 55.803 -0.043 0.000 1.049 84 Q CB 0.368 29.025 28.738 -0.135 0.000 1.168 84 Q HN 0.486 nan 8.270 nan 0.000 0.483 85 I N 0.450 120.983 120.570 -0.062 0.000 2.099 85 I HA -0.319 4.137 4.170 0.478 0.000 0.239 85 I C 2.321 178.434 176.117 -0.007 0.000 1.066 85 I CA 1.509 62.772 61.300 -0.062 0.000 1.324 85 I CB 0.002 37.829 38.000 -0.287 0.000 1.037 85 I HN 0.163 nan 8.210 nan 0.000 0.401 86 E N 0.586 120.749 120.200 -0.060 0.000 2.051 86 E HA -0.235 4.401 4.350 0.478 0.000 0.192 86 E C 2.097 178.768 176.600 0.118 0.000 0.991 86 E CA 1.732 58.128 56.400 -0.008 0.000 0.799 86 E CB -0.252 29.410 29.700 -0.063 0.000 0.748 86 E HN 0.535 nan 8.360 nan 0.000 0.449 87 H N -1.416 117.729 119.070 0.126 0.000 2.387 87 H HA -0.086 4.758 4.556 0.480 0.000 0.299 87 H C 1.859 177.282 175.328 0.158 0.000 1.099 87 H CA 1.446 57.598 56.048 0.172 0.000 1.315 87 H CB 0.133 30.031 29.762 0.226 0.000 1.380 87 H HN 0.164 nan 8.280 nan 0.000 0.513 88 T N 0.753 115.461 114.554 0.257 0.000 2.821 88 T HA -0.080 4.556 4.350 0.478 0.000 0.267 88 T C 2.131 177.012 174.700 0.303 0.000 1.046 88 T CA 0.707 62.948 62.100 0.235 0.000 1.139 88 T CB -0.111 68.872 68.868 0.191 0.000 0.871 88 T HN 0.227 nan 8.240 nan 0.000 0.454 89 L N 1.077 122.464 121.223 0.273 0.000 2.093 89 L HA -0.098 4.528 4.340 0.478 0.000 0.208 89 L C 2.572 179.552 176.870 0.184 0.000 1.085 89 L CA 0.919 55.901 54.840 0.236 0.000 0.755 89 L CB -0.645 41.501 42.059 0.145 0.000 0.904 89 L HN 0.211 nan 8.230 nan 0.000 0.435 90 N N 0.241 119.077 118.700 0.226 0.000 2.058 90 N HA -0.238 4.789 4.740 0.478 0.000 0.191 90 N C 1.718 177.396 175.510 0.280 0.000 1.037 90 N CA 1.433 54.648 53.050 0.275 0.000 0.848 90 N CB -0.260 38.420 38.487 0.322 0.000 1.021 90 N HN 0.377 nan 8.380 nan 0.000 0.422 91 E N 0.924 121.285 120.200 0.269 0.000 2.065 91 E HA -0.242 4.394 4.350 0.478 0.000 0.201 91 E C 1.886 178.601 176.600 0.191 0.000 1.016 91 E CA 1.352 57.912 56.400 0.266 0.000 0.818 91 E CB 0.056 29.898 29.700 0.237 0.000 0.749 91 E HN 0.068 nan 8.360 nan 0.000 0.453 92 K N 0.866 121.354 120.400 0.148 0.000 2.025 92 K HA -0.178 4.429 4.320 0.478 0.000 0.207 92 K C 2.347 178.921 176.600 -0.044 0.000 1.049 92 K CA 1.487 57.774 56.287 -0.001 0.000 0.933 92 K CB -0.336 32.064 32.500 -0.167 0.000 0.714 92 K HN 0.085 nan 8.250 nan 0.000 0.438 93 R N 0.411 120.903 120.500 -0.014 0.000 2.083 93 R HA -0.070 4.556 4.340 0.478 0.000 0.237 93 R C 2.477 178.856 176.300 0.132 0.000 1.137 93 R CA 1.548 57.617 56.100 -0.051 0.000 0.951 93 R CB -0.242 29.956 30.300 -0.170 0.000 0.851 93 R HN 0.181 nan 8.270 nan 0.000 0.434 94 I N 0.480 121.232 120.570 0.303 0.000 2.202 94 I HA -0.286 4.170 4.170 0.478 0.000 0.242 94 I C 2.365 178.615 176.117 0.221 0.000 1.091 94 I CA 0.944 62.505 61.300 0.435 0.000 1.368 94 I CB -0.206 38.071 38.000 0.460 0.000 1.058 94 I HN 0.279 nan 8.210 nan 0.000 0.410 95 L N 0.736 121.985 121.223 0.043 0.000 2.079 95 L HA -0.249 4.377 4.340 0.478 0.000 0.210 95 L C 2.661 179.504 176.870 -0.046 0.000 1.081 95 L CA 1.833 56.597 54.840 -0.126 0.000 0.752 95 L CB -0.437 41.528 42.059 -0.156 0.000 0.896 95 L HN 0.452 nan 8.230 nan 0.000 0.433 96 Q N -0.935 118.851 119.800 -0.022 0.000 2.369 96 Q HA -0.042 4.584 4.340 0.478 0.000 0.206 96 Q C 1.655 177.664 176.000 0.014 0.000 0.963 96 Q CA 1.367 57.149 55.803 -0.036 0.000 0.894 96 Q CB -0.295 28.393 28.738 -0.084 0.000 0.965 96 Q HN 0.339 nan 8.270 nan 0.000 0.475 97 A N 0.800 123.674 122.820 0.091 0.000 2.115 97 A HA 0.305 4.912 4.320 0.478 0.000 0.211 97 A C 0.972 178.760 177.584 0.340 0.000 1.169 97 A CA 0.306 52.422 52.037 0.131 0.000 0.787 97 A CB -0.124 18.852 19.000 -0.041 0.000 0.858 97 A HN 0.326 nan 8.150 nan 0.000 0.474 98 V N -1.343 118.782 119.914 0.351 0.000 3.083 98 V HA 0.454 4.860 4.120 0.478 0.000 0.306 98 V C -0.167 176.091 176.094 0.273 0.000 1.077 98 V CA -0.676 61.859 62.300 0.391 0.000 1.073 98 V CB 1.158 33.179 31.823 0.331 0.000 1.081 98 V HN 0.433 nan 8.190 nan 0.000 0.474 99 N N 1.051 119.946 118.700 0.326 0.000 2.905 99 N HA 0.400 5.426 4.740 0.478 0.000 0.255 99 N C -2.325 173.223 175.510 0.064 0.000 1.199 99 N CA -0.311 52.834 53.050 0.159 0.000 0.911 99 N CB 1.570 40.149 38.487 0.153 0.000 1.550 99 N HN 0.717 nan 8.380 nan 0.000 0.599 100 F N 4.204 123.991 119.950 -0.272 0.000 2.654 100 F HA 0.533 5.340 4.527 0.466 0.000 0.308 100 F C -1.854 173.722 175.800 -0.374 0.000 1.108 100 F CA -1.521 56.210 58.000 -0.448 0.000 0.957 100 F CB 1.678 40.231 39.000 -0.745 0.000 1.309 100 F HN 0.219 nan 8.300 nan 0.000 0.446 101 P HA -0.073 nan 4.420 nan 0.000 0.223 101 P C 0.459 177.292 177.300 -0.779 0.000 1.151 101 P CA 1.393 63.843 63.100 -1.084 0.000 0.787 101 P CB 0.064 30.836 31.700 -1.547 0.000 0.788 102 F N -0.371 119.509 119.950 -0.116 0.000 2.684 102 F HA 0.353 4.911 4.527 0.052 0.000 0.298 102 F C 0.890 176.772 175.800 0.136 0.000 1.120 102 F CA -0.704 57.326 58.000 0.050 0.000 1.332 102 F CB -0.443 38.620 39.000 0.104 0.000 0.986 102 F HN -0.238 nan 8.300 nan 0.000 0.524 103 L N 0.677 122.020 121.223 0.201 0.000 2.362 103 L HA 0.582 5.208 4.340 0.478 0.000 0.271 103 L C -0.118 176.829 176.870 0.128 0.000 1.002 103 L CA -1.532 53.443 54.840 0.225 0.000 0.818 103 L CB 2.215 44.413 42.059 0.231 0.000 1.298 103 L HN -0.194 nan 8.230 nan 0.000 0.420 104 V N -0.118 119.879 119.914 0.139 0.000 2.843 104 V HA 0.183 4.590 4.120 0.478 0.000 0.305 104 V C 0.106 176.213 176.094 0.022 0.000 1.065 104 V CA -0.683 61.671 62.300 0.090 0.000 1.116 104 V CB -0.087 31.808 31.823 0.119 0.000 0.968 104 V HN 0.674 nan 8.190 nan 0.000 0.487 105 K N 3.035 123.448 120.400 0.021 0.000 2.201 105 K HA 0.537 5.143 4.320 0.478 0.000 0.278 105 K C -0.779 175.798 176.600 -0.039 0.000 1.027 105 K CA -0.723 55.554 56.287 -0.016 0.000 0.909 105 K CB 1.676 34.168 32.500 -0.012 0.000 1.062 105 K HN 0.626 nan 8.250 nan 0.000 0.465 106 L N 3.817 124.992 121.223 -0.080 0.000 2.260 106 L HA 0.095 4.721 4.340 0.478 0.000 0.289 106 L C 0.898 177.644 176.870 -0.207 0.000 1.057 106 L CA 0.512 55.286 54.840 -0.110 0.000 0.811 106 L CB 0.582 42.583 42.059 -0.097 0.000 1.184 106 L HN 0.611 nan 8.230 nan 0.000 0.429 107 E N 4.257 124.249 120.200 -0.347 0.000 2.075 107 E HA 0.131 4.768 4.350 0.478 0.000 0.190 107 E C -0.454 175.580 176.600 -0.944 0.000 0.969 107 E CA 1.035 56.982 56.400 -0.756 0.000 0.815 107 E CB 0.181 29.183 29.700 -1.163 0.000 0.776 107 E HN 0.498 nan 8.360 nan 0.000 0.457 108 F N -0.497 119.376 119.950 -0.129 0.000 2.643 108 F HA 0.398 5.216 4.527 0.485 0.000 0.314 108 F C -0.210 175.584 175.800 -0.009 0.000 1.096 108 F CA -1.126 56.860 58.000 -0.024 0.000 0.953 108 F CB 1.847 40.890 39.000 0.072 0.000 1.345 108 F HN -0.277 nan 8.300 nan 0.000 0.468 109 S N 0.930 116.802 115.700 0.287 0.000 2.537 109 S HA 0.908 5.664 4.470 0.478 0.000 0.271 109 S C -1.408 173.358 174.600 0.277 0.000 1.148 109 S CA -0.766 57.498 58.200 0.107 0.000 0.868 109 S CB 2.066 65.219 63.200 -0.078 0.000 1.115 109 S HN 0.966 nan 8.310 nan 0.000 0.461 110 F N -1.037 119.085 119.950 0.287 0.000 2.877 110 F HA 0.869 5.683 4.527 0.478 0.000 0.319 110 F C -1.419 174.642 175.800 0.436 0.000 1.174 110 F CA -1.159 56.993 58.000 0.252 0.000 0.903 110 F CB 0.848 39.885 39.000 0.062 0.000 1.357 110 F HN 0.901 nan 8.300 nan 0.000 0.472 111 K N -0.428 120.287 120.400 0.525 0.000 2.522 111 K HA 0.800 5.407 4.320 0.478 0.000 0.275 111 K C -2.225 174.617 176.600 0.403 0.000 1.006 111 K CA -0.848 55.654 56.287 0.358 0.000 0.890 111 K CB 2.880 35.460 32.500 0.132 0.000 1.475 111 K HN 0.803 nan 8.250 nan 0.000 0.441 112 D N -1.245 119.334 120.400 0.299 0.000 2.812 112 D HA 0.148 5.075 4.640 0.478 0.000 0.318 112 D C -0.012 176.363 176.300 0.126 0.000 1.234 112 D CA -0.784 53.366 54.000 0.251 0.000 0.989 112 D CB 0.195 41.193 40.800 0.330 0.000 1.442 112 D HN 0.639 nan 8.370 nan 0.000 0.537 113 N N -0.993 117.770 118.700 0.106 0.000 2.132 113 N HA -0.154 4.872 4.740 0.478 0.000 0.191 113 N C 0.994 176.518 175.510 0.024 0.000 1.015 113 N CA 1.552 54.639 53.050 0.061 0.000 0.864 113 N CB -0.017 38.505 38.487 0.058 0.000 1.006 113 N HN 0.234 nan 8.380 nan 0.000 0.430 114 S N -0.878 114.831 115.700 0.015 0.000 2.514 114 S HA 0.190 4.946 4.470 0.478 0.000 0.223 114 S C 0.046 174.552 174.600 -0.157 0.000 1.046 114 S CA -0.221 57.953 58.200 -0.043 0.000 0.914 114 S CB 0.415 63.608 63.200 -0.011 0.000 0.807 114 S HN 0.268 nan 8.310 nan 0.000 0.497 115 N N 0.396 118.966 118.700 -0.217 0.000 2.697 115 N HA 0.514 5.540 4.740 0.478 0.000 0.272 115 N C -1.476 173.624 175.510 -0.683 0.000 1.381 115 N CA -0.528 52.216 53.050 -0.511 0.000 0.797 115 N CB 1.186 39.252 38.487 -0.701 0.000 1.523 115 N HN 0.032 nan 8.380 nan 0.000 0.518 116 L N 0.871 121.533 121.223 -0.936 0.000 2.334 116 L HA 0.542 5.169 4.340 0.478 0.000 0.276 116 L C -1.247 175.043 176.870 -0.967 0.000 1.014 116 L CA -0.757 53.472 54.840 -1.018 0.000 0.815 116 L CB 0.880 42.098 42.059 -1.401 0.000 1.268 116 L HN 0.443 nan 8.230 nan 0.000 0.428 117 Y N 2.267 122.275 120.300 -0.486 0.000 2.442 117 Y HA 0.611 5.447 4.550 0.475 0.000 0.344 117 Y C -0.226 175.455 175.900 -0.366 0.000 0.976 117 Y CA -0.687 57.071 58.100 -0.570 0.000 1.040 117 Y CB 2.279 39.967 38.460 -1.287 0.000 1.228 117 Y HN 0.411 nan 8.280 nan 0.000 0.451 118 M N 3.863 123.419 119.600 -0.074 0.000 2.093 118 M HA 0.457 5.223 4.480 0.478 0.000 0.297 118 M C -1.572 174.698 176.300 -0.050 0.000 0.938 118 M CA -0.730 54.559 55.300 -0.018 0.000 0.920 118 M CB 1.690 34.322 32.600 0.054 0.000 1.517 118 M HN 0.340 nan 8.290 nan 0.000 0.427 119 V N 5.133 125.014 119.914 -0.055 0.000 2.350 119 V HA 0.505 4.912 4.120 0.478 0.000 0.276 119 V C -0.024 176.021 176.094 -0.081 0.000 1.028 119 V CA -0.206 62.051 62.300 -0.072 0.000 0.860 119 V CB 1.150 32.933 31.823 -0.067 0.000 0.990 119 V HN 0.893 nan 8.190 nan 0.000 0.453 120 M N 2.433 122.039 119.600 0.010 0.000 2.777 120 M HA 0.501 5.267 4.480 0.478 0.000 0.307 120 M C 0.063 176.501 176.300 0.229 0.000 1.228 120 M CA -0.656 54.678 55.300 0.057 0.000 0.871 120 M CB 1.865 34.512 32.600 0.079 0.000 1.721 120 M HN 0.587 nan 8.290 nan 0.000 0.487 121 E N 1.071 121.410 120.200 0.230 0.000 2.415 121 E HA -0.051 4.586 4.350 0.478 0.000 0.263 121 E C -1.539 175.245 176.600 0.307 0.000 0.995 121 E CA -0.060 56.531 56.400 0.318 0.000 0.915 121 E CB 0.593 30.400 29.700 0.178 0.000 0.951 121 E HN 0.458 nan 8.360 nan 0.000 0.449 122 Y N 4.807 125.213 120.300 0.176 0.000 2.436 122 Y HA 0.190 5.035 4.550 0.491 0.000 0.336 122 Y C -0.857 175.097 175.900 0.090 0.000 1.049 122 Y CA -0.579 57.592 58.100 0.118 0.000 1.294 122 Y CB 0.622 39.143 38.460 0.102 0.000 1.179 122 Y HN 0.206 nan 8.280 nan 0.000 0.520 123 V N 8.702 128.495 119.914 -0.202 0.000 2.288 123 V HA 0.293 4.699 4.120 0.478 0.000 0.266 123 V C 1.071 176.896 176.094 -0.448 0.000 1.048 123 V CA 0.131 62.289 62.300 -0.236 0.000 0.842 123 V CB 0.011 31.843 31.823 0.015 0.000 1.064 123 V HN 1.047 nan 8.190 nan 0.000 0.472 124 A N 4.094 126.461 122.820 -0.754 0.000 2.024 124 A HA -0.065 4.541 4.320 0.478 0.000 0.220 124 A C 2.252 179.702 177.584 -0.223 0.000 1.164 124 A CA 1.843 53.483 52.037 -0.661 0.000 0.643 124 A CB -0.529 17.839 19.000 -1.053 0.000 0.806 124 A HN 0.915 nan 8.150 nan 0.000 0.451 125 G N -1.155 107.526 108.800 -0.198 0.000 2.498 125 G HA2 0.354 4.600 3.960 0.478 0.000 0.219 125 G HA3 0.354 4.600 3.960 0.478 0.000 0.219 125 G C 1.075 175.948 174.900 -0.045 0.000 1.119 125 G CA 0.758 45.809 45.100 -0.083 0.000 0.766 125 G HN 1.759 nan 8.290 nan 0.000 0.552 126 G N -0.744 107.837 108.800 -0.365 0.000 2.712 126 G HA2 -0.124 4.123 3.960 0.478 0.000 0.683 126 G HA3 -0.124 4.123 3.960 0.478 0.000 0.683 126 G C -0.467 174.354 174.900 -0.130 0.000 1.320 126 G CA -0.374 44.304 45.100 -0.704 0.000 0.847 126 G HN 0.466 nan 8.290 nan 0.000 0.553 127 E N -0.366 119.791 120.200 -0.071 0.000 2.390 127 E HA 0.347 4.984 4.350 0.478 0.000 0.261 127 E C 1.703 178.454 176.600 0.252 0.000 1.076 127 E CA -0.065 56.417 56.400 0.137 0.000 0.905 127 E CB 0.947 30.766 29.700 0.198 0.000 0.984 127 E HN 0.561 nan 8.360 nan 0.000 0.427 128 M N 3.014 122.741 119.600 0.212 0.000 2.229 128 M HA -0.139 4.627 4.480 0.478 0.000 0.264 128 M C 1.719 178.162 176.300 0.239 0.000 1.063 128 M CA 1.405 56.831 55.300 0.210 0.000 1.114 128 M CB -0.051 32.586 32.600 0.061 0.000 1.387 128 M HN 0.714 nan 8.290 nan 0.000 0.420 129 F N 1.318 121.310 119.950 0.071 0.000 2.063 129 F HA -0.318 4.492 4.527 0.471 0.000 0.298 129 F C 2.450 178.248 175.800 -0.004 0.000 1.109 129 F CA 2.496 60.514 58.000 0.030 0.000 1.212 129 F CB -0.648 38.373 39.000 0.034 0.000 0.973 129 F HN 0.364 nan 8.300 nan 0.000 0.480 130 S N -0.881 114.816 115.700 -0.005 0.000 2.402 130 S HA -0.207 4.549 4.470 0.478 0.000 0.229 130 S C 1.909 176.341 174.600 -0.281 0.000 1.021 130 S CA 1.285 59.363 58.200 -0.203 0.000 0.974 130 S CB -1.020 62.100 63.200 -0.134 0.000 0.800 130 S HN 0.580 nan 8.310 nan 0.000 0.484 131 H N 0.728 119.768 119.070 -0.050 0.000 2.372 131 H HA 0.157 4.999 4.556 0.478 0.000 0.301 131 H C 2.229 177.513 175.328 -0.074 0.000 1.065 131 H CA 1.284 57.308 56.048 -0.039 0.000 1.364 131 H CB -0.449 29.299 29.762 -0.024 0.000 1.406 131 H HN 0.331 nan 8.280 nan 0.000 0.521 132 L N 1.405 122.603 121.223 -0.043 0.000 2.046 132 L HA -0.129 4.497 4.340 0.478 0.000 0.208 132 L C 2.460 179.108 176.870 -0.370 0.000 1.077 132 L CA 1.377 55.963 54.840 -0.424 0.000 0.747 132 L CB -0.310 41.409 42.059 -0.567 0.000 0.896 132 L HN -0.037 nan 8.230 nan 0.000 0.432 133 R N -0.225 120.026 120.500 -0.415 0.000 2.082 133 R HA -0.186 4.441 4.340 0.478 0.000 0.234 133 R C 2.383 178.547 176.300 -0.226 0.000 1.136 133 R CA 1.864 57.730 56.100 -0.390 0.000 0.935 133 R CB -0.945 29.004 30.300 -0.585 0.000 0.842 133 R HN 0.436 nan 8.270 nan 0.000 0.430 134 R N 0.759 121.152 120.500 -0.178 0.000 2.094 134 R HA -0.109 4.517 4.340 0.478 0.000 0.239 134 R C 2.375 178.637 176.300 -0.062 0.000 1.137 134 R CA 1.785 57.829 56.100 -0.093 0.000 0.943 134 R CB -0.369 29.896 30.300 -0.057 0.000 0.850 134 R HN 0.186 nan 8.270 nan 0.000 0.433 135 I N -0.590 119.951 120.570 -0.049 0.000 2.493 135 I HA -0.092 4.365 4.170 0.478 0.000 0.254 135 I C 1.858 177.941 176.117 -0.056 0.000 1.160 135 I CA 1.188 62.478 61.300 -0.017 0.000 1.445 135 I CB -0.138 37.899 38.000 0.062 0.000 1.086 135 I HN 0.723 nan 8.210 nan 0.000 0.433 136 G N 1.455 110.181 108.800 -0.124 0.000 4.391 136 G HA2 -0.244 4.002 3.960 0.478 0.000 0.210 136 G HA3 -0.244 4.002 3.960 0.478 0.000 0.210 136 G C 0.433 175.225 174.900 -0.181 0.000 1.547 136 G CA 0.082 45.110 45.100 -0.120 0.000 1.103 136 G HN 0.485 nan 8.290 nan 0.000 0.637 137 R N -0.845 119.554 120.500 -0.168 0.000 2.734 137 R HA 0.735 5.362 4.340 0.478 0.000 0.271 137 R C -1.449 174.806 176.300 -0.075 0.000 1.021 137 R CA -0.998 54.972 56.100 -0.215 0.000 0.893 137 R CB 0.773 31.012 30.300 -0.102 0.000 1.244 137 R HN 0.312 nan 8.270 nan 0.000 0.464 138 F N 0.725 120.630 119.950 -0.076 0.000 2.470 138 F HA 0.453 5.267 4.527 0.477 0.000 0.329 138 F C 0.728 176.512 175.800 -0.025 0.000 1.072 138 F CA -1.206 56.730 58.000 -0.107 0.000 0.989 138 F CB 1.960 40.789 39.000 -0.284 0.000 1.193 138 F HN 0.709 nan 8.300 nan 0.000 0.481 139 S N 0.343 116.172 115.700 0.215 0.000 2.593 139 S HA 0.142 4.899 4.470 0.478 0.000 0.269 139 S C 0.928 175.611 174.600 0.138 0.000 1.334 139 S CA -0.627 57.648 58.200 0.123 0.000 1.015 139 S CB 0.800 64.041 63.200 0.069 0.000 0.912 139 S HN 0.690 nan 8.310 nan 0.000 0.541 140 E N 1.495 121.768 120.200 0.120 0.000 2.070 140 E HA -0.149 4.488 4.350 0.478 0.000 0.197 140 E C -0.806 175.819 176.600 0.041 0.000 1.004 140 E CA 1.551 58.059 56.400 0.180 0.000 0.805 140 E CB -1.463 28.378 29.700 0.235 0.000 0.744 140 E HN 0.568 nan 8.360 nan 0.000 0.451 141 P HA -0.185 nan 4.420 nan 0.000 0.215 141 P C 1.155 178.388 177.300 -0.111 0.000 1.153 141 P CA 1.326 64.328 63.100 -0.163 0.000 0.853 141 P CB -0.065 31.546 31.700 -0.148 0.000 0.788 142 H N -0.809 118.147 119.070 -0.189 0.000 2.321 142 H HA -0.093 4.745 4.556 0.470 0.000 0.300 142 H C 1.866 177.024 175.328 -0.283 0.000 1.087 142 H CA 1.171 57.031 56.048 -0.314 0.000 1.319 142 H CB -0.182 29.386 29.762 -0.323 0.000 1.379 142 H HN -0.025 nan 8.280 nan 0.000 0.501 143 A N 1.292 124.173 122.820 0.101 0.000 1.908 143 A HA -0.217 4.390 4.320 0.478 0.000 0.218 143 A C 2.389 180.118 177.584 0.241 0.000 1.181 143 A CA 1.639 53.818 52.037 0.236 0.000 0.627 143 A CB -0.723 18.470 19.000 0.321 0.000 0.818 143 A HN 0.508 nan 8.150 nan 0.000 0.445 144 R N -1.652 118.904 120.500 0.094 0.000 2.105 144 R HA -0.177 4.449 4.340 0.478 0.000 0.239 144 R C 1.926 178.222 176.300 -0.007 0.000 1.135 144 R CA 1.808 57.822 56.100 -0.143 0.000 0.967 144 R CB -0.460 29.307 30.300 -0.888 0.000 0.861 144 R HN 0.499 nan 8.270 nan 0.000 0.442 145 F N 0.562 120.375 119.950 -0.228 0.000 2.126 145 F HA -0.240 4.589 4.527 0.504 0.000 0.299 145 F C 1.367 177.065 175.800 -0.170 0.000 1.096 145 F CA 1.422 59.242 58.000 -0.299 0.000 1.255 145 F CB -0.428 38.271 39.000 -0.502 0.000 0.997 145 F HN 0.001 nan 8.300 nan 0.000 0.479 146 Y N 0.241 120.435 120.300 -0.178 0.000 2.206 146 Y HA 0.089 4.922 4.550 0.472 0.000 0.292 146 Y C 2.681 178.517 175.900 -0.107 0.000 1.123 146 Y CA 0.602 58.565 58.100 -0.229 0.000 1.142 146 Y CB -1.635 36.809 38.460 -0.026 0.000 1.006 146 Y HN 0.127 nan 8.280 nan 0.000 0.518 147 A N 0.391 123.371 122.820 0.268 0.000 1.883 147 A HA -0.191 4.416 4.320 0.478 0.000 0.217 147 A C 2.528 180.309 177.584 0.329 0.000 1.186 147 A CA 2.318 54.571 52.037 0.360 0.000 0.624 147 A CB -1.313 18.054 19.000 0.611 0.000 0.822 147 A HN 0.391 nan 8.150 nan 0.000 0.444 148 A N -0.851 122.144 122.820 0.291 0.000 1.948 148 A HA -0.277 4.329 4.320 0.478 0.000 0.220 148 A C 2.114 179.805 177.584 0.178 0.000 1.177 148 A CA 1.908 54.060 52.037 0.192 0.000 0.636 148 A CB -0.624 18.241 19.000 -0.226 0.000 0.815 148 A HN 0.690 nan 8.150 nan 0.000 0.449 149 Q N -0.971 118.758 119.800 -0.120 0.000 2.119 149 Q HA -0.095 4.532 4.340 0.478 0.000 0.201 149 Q C 1.896 177.860 176.000 -0.060 0.000 0.972 149 Q CA 1.151 56.749 55.803 -0.340 0.000 0.847 149 Q CB -0.186 28.041 28.738 -0.850 0.000 0.903 149 Q HN 0.598 nan 8.270 nan 0.000 0.433 150 I N -0.176 120.343 120.570 -0.085 0.000 2.439 150 I HA -0.172 4.285 4.170 0.478 0.000 0.251 150 I C 2.203 178.166 176.117 -0.257 0.000 1.139 150 I CA 0.846 61.985 61.300 -0.269 0.000 1.438 150 I CB -0.925 36.872 38.000 -0.339 0.000 1.085 150 I HN 0.056 nan 8.210 nan 0.000 0.427 151 V N 1.149 121.115 119.914 0.086 0.000 2.261 151 V HA -0.265 4.142 4.120 0.478 0.000 0.246 151 V C 2.607 178.852 176.094 0.251 0.000 1.047 151 V CA 1.614 64.077 62.300 0.271 0.000 1.015 151 V CB -0.460 31.517 31.823 0.256 0.000 0.642 151 V HN 0.309 nan 8.190 nan 0.000 0.446 152 L N -0.541 120.872 121.223 0.316 0.000 2.083 152 L HA -0.179 4.448 4.340 0.478 0.000 0.209 152 L C 2.552 179.647 176.870 0.376 0.000 1.083 152 L CA 1.907 56.999 54.840 0.420 0.000 0.752 152 L CB -1.070 41.413 42.059 0.707 0.000 0.899 152 L HN 0.390 nan 8.230 nan 0.000 0.433 153 T N -0.308 114.466 114.554 0.368 0.000 2.737 153 T HA -0.109 4.527 4.350 0.478 0.000 0.265 153 T C 1.685 176.454 174.700 0.115 0.000 1.038 153 T CA 1.111 63.341 62.100 0.218 0.000 1.144 153 T CB -0.214 68.804 68.868 0.250 0.000 0.866 153 T HN 0.063 nan 8.240 nan 0.000 0.434 154 F N 1.649 121.496 119.950 -0.173 0.000 2.186 154 F HA 0.054 4.877 4.527 0.494 0.000 0.299 154 F C 2.458 177.979 175.800 -0.467 0.000 1.090 154 F CA 0.231 57.876 58.000 -0.591 0.000 1.307 154 F CB -0.933 37.474 39.000 -0.989 0.000 1.019 154 F HN 0.294 nan 8.300 nan 0.000 0.489 155 E N -0.672 119.617 120.200 0.149 0.000 2.077 155 E HA -0.287 4.350 4.350 0.478 0.000 0.193 155 E C 2.279 178.889 176.600 0.018 0.000 0.989 155 E CA 1.265 57.758 56.400 0.155 0.000 0.800 155 E CB -0.437 29.355 29.700 0.154 0.000 0.746 155 E HN 0.440 nan 8.360 nan 0.000 0.452 156 Y N 1.129 121.291 120.300 -0.231 0.000 2.133 156 Y HA -0.170 4.679 4.550 0.499 0.000 0.287 156 Y C 1.954 177.681 175.900 -0.288 0.000 1.134 156 Y CA 1.621 59.484 58.100 -0.395 0.000 1.133 156 Y CB -0.353 37.481 38.460 -1.044 0.000 0.987 156 Y HN 0.002 nan 8.280 nan 0.000 0.502 157 L N -0.646 120.379 121.223 -0.331 0.000 2.017 157 L HA -0.266 4.360 4.340 0.478 0.000 0.208 157 L C 2.569 179.311 176.870 -0.213 0.000 1.073 157 L CA 1.532 56.178 54.840 -0.323 0.000 0.745 157 L CB -0.865 41.154 42.059 -0.068 0.000 0.894 157 L HN 0.310 nan 8.230 nan 0.000 0.432 158 H N -0.524 118.432 119.070 -0.190 0.000 2.387 158 H HA -0.125 4.723 4.556 0.487 0.000 0.299 158 H C 2.605 177.817 175.328 -0.193 0.000 1.090 158 H CA 1.425 57.377 56.048 -0.159 0.000 1.332 158 H CB -0.630 29.115 29.762 -0.029 0.000 1.386 158 H HN 0.389 nan 8.280 nan 0.000 0.516 159 S N 0.335 115.980 115.700 -0.091 0.000 2.440 159 S HA -0.099 4.657 4.470 0.478 0.000 0.238 159 S C 1.577 176.010 174.600 -0.279 0.000 1.010 159 S CA 0.838 58.940 58.200 -0.164 0.000 0.972 159 S CB -0.269 62.824 63.200 -0.179 0.000 0.774 159 S HN 0.119 nan 8.310 nan 0.000 0.501 160 L N 1.866 122.830 121.223 -0.432 0.000 2.653 160 L HA 0.344 4.971 4.340 0.478 0.000 0.231 160 L C 0.058 176.639 176.870 -0.482 0.000 1.153 160 L CA 0.273 54.759 54.840 -0.591 0.000 0.933 160 L CB -0.790 40.630 42.059 -1.064 0.000 1.175 160 L HN 0.224 nan 8.230 nan 0.000 0.473 161 D N -1.091 119.129 120.400 -0.301 0.000 2.981 161 D HA -0.185 4.741 4.640 0.478 0.000 0.223 161 D C -0.094 176.072 176.300 -0.223 0.000 1.151 161 D CA 0.463 54.322 54.000 -0.234 0.000 0.827 161 D CB -0.912 39.756 40.800 -0.221 0.000 1.101 161 D HN 0.090 nan 8.370 nan 0.000 0.426 162 L N 0.499 121.600 121.223 -0.205 0.000 2.331 162 L HA 0.589 5.216 4.340 0.478 0.000 0.275 162 L C 0.593 177.450 176.870 -0.021 0.000 1.022 162 L CA -0.724 54.048 54.840 -0.114 0.000 0.812 162 L CB 1.593 43.578 42.059 -0.124 0.000 1.257 162 L HN -0.010 nan 8.230 nan 0.000 0.435 163 I N 1.521 122.083 120.570 -0.013 0.000 2.465 163 I HA 0.199 4.655 4.170 0.478 0.000 0.291 163 I C 0.016 176.151 176.117 0.031 0.000 1.014 163 I CA -0.737 60.545 61.300 -0.030 0.000 1.093 163 I CB 1.872 39.827 38.000 -0.075 0.000 1.267 163 I HN 0.539 nan 8.210 nan 0.000 0.431 164 Y N 5.869 126.071 120.300 -0.163 0.000 2.153 164 Y HA -0.008 4.850 4.550 0.513 0.000 0.289 164 Y C 1.620 177.464 175.900 -0.093 0.000 1.119 164 Y CA 1.336 59.325 58.100 -0.185 0.000 1.116 164 Y CB 0.140 38.470 38.460 -0.216 0.000 1.004 164 Y HN 0.583 nan 8.280 nan 0.000 0.501 165 R N -0.564 119.776 120.500 -0.266 0.000 3.922 165 R HA -0.222 4.404 4.340 0.478 0.000 0.447 165 R C -0.602 175.547 176.300 -0.251 0.000 1.035 165 R CA 1.116 57.088 56.100 -0.214 0.000 1.289 165 R CB -1.980 28.270 30.300 -0.085 0.000 1.906 165 R HN 0.395 nan 8.270 nan 0.000 0.540 166 D N 0.144 120.199 120.400 -0.576 0.000 3.007 166 D HA 0.160 5.086 4.640 0.478 0.000 0.363 166 D C -1.048 175.168 176.300 -0.141 0.000 1.474 166 D CA -0.391 53.413 54.000 -0.326 0.000 0.767 166 D CB 0.403 41.049 40.800 -0.256 0.000 1.227 166 D HN 0.049 nan 8.370 nan 0.000 0.471 167 L N 2.166 123.457 121.223 0.114 0.000 2.410 167 L HA 0.374 5.000 4.340 0.478 0.000 0.273 167 L C -0.189 176.524 176.870 -0.262 0.000 1.144 167 L CA 0.777 55.769 54.840 0.253 0.000 0.863 167 L CB -0.066 42.263 42.059 0.450 0.000 1.140 167 L HN 0.196 nan 8.230 nan 0.000 0.463 168 K N 2.613 122.861 120.400 -0.254 0.000 2.660 168 K HA 0.349 4.956 4.320 0.478 0.000 0.285 168 K C -2.848 173.705 176.600 -0.079 0.000 0.997 168 K CA -1.412 54.575 56.287 -0.500 0.000 0.861 168 K CB 0.494 32.652 32.500 -0.570 0.000 1.469 168 K HN 0.024 nan 8.250 nan 0.000 0.395 169 P HA -0.203 nan 4.420 nan 0.000 0.216 169 P C 0.343 177.745 177.300 0.170 0.000 1.150 169 P CA 1.591 64.792 63.100 0.168 0.000 0.843 169 P CB 0.153 32.032 31.700 0.298 0.000 0.787 170 E N -1.194 119.065 120.200 0.099 0.000 2.204 170 E HA -0.120 4.517 4.350 0.478 0.000 0.195 170 E C 1.122 177.758 176.600 0.060 0.000 0.990 170 E CA 0.882 57.293 56.400 0.019 0.000 0.821 170 E CB -0.653 28.952 29.700 -0.159 0.000 0.750 170 E HN 0.284 nan 8.360 nan 0.000 0.477 171 N N -0.149 118.590 118.700 0.065 0.000 2.270 171 N HA 0.111 5.137 4.740 0.478 0.000 0.198 171 N C -0.642 174.940 175.510 0.120 0.000 1.117 171 N CA 0.214 53.330 53.050 0.109 0.000 0.845 171 N CB 0.542 39.115 38.487 0.144 0.000 0.980 171 N HN 0.111 nan 8.380 nan 0.000 0.486 172 L N 1.256 122.535 121.223 0.094 0.000 2.319 172 L HA 0.484 5.111 4.340 0.478 0.000 0.281 172 L C -0.468 176.445 176.870 0.071 0.000 1.005 172 L CA -0.520 54.355 54.840 0.059 0.000 0.828 172 L CB 1.737 43.792 42.059 -0.006 0.000 1.227 172 L HN -0.226 nan 8.230 nan 0.000 0.415 173 L N 4.169 125.444 121.223 0.087 0.000 2.325 173 L HA 0.521 5.148 4.340 0.478 0.000 0.278 173 L C -0.174 176.730 176.870 0.057 0.000 1.023 173 L CA -0.830 54.069 54.840 0.098 0.000 0.811 173 L CB 2.194 44.343 42.059 0.150 0.000 1.249 173 L HN 0.395 nan 8.230 nan 0.000 0.431 174 I N 1.872 122.471 120.570 0.048 0.000 2.365 174 I HA 0.173 4.630 4.170 0.478 0.000 0.291 174 I C -0.038 176.092 176.117 0.022 0.000 1.004 174 I CA -0.414 60.911 61.300 0.041 0.000 1.311 174 I CB 1.014 39.044 38.000 0.050 0.000 1.401 174 I HN 0.588 nan 8.210 nan 0.000 0.491 175 D N 4.762 125.192 120.400 0.050 0.000 2.529 175 D HA 0.145 5.071 4.640 0.478 0.000 0.273 175 D C 0.634 176.909 176.300 -0.042 0.000 1.197 175 D CA -0.519 53.477 54.000 -0.008 0.000 1.070 175 D CB 0.551 41.372 40.800 0.035 0.000 1.134 175 D HN 0.436 nan 8.370 nan 0.000 0.590 176 Q N -1.286 118.455 119.800 -0.098 0.000 2.248 176 Q HA -0.237 4.390 4.340 0.478 0.000 0.208 176 Q C 1.441 177.433 176.000 -0.012 0.000 0.984 176 Q CA 1.307 57.057 55.803 -0.088 0.000 0.875 176 Q CB -0.089 28.602 28.738 -0.078 0.000 0.910 176 Q HN 0.586 nan 8.270 nan 0.000 0.433 177 Q N -1.082 118.754 119.800 0.061 0.000 2.319 177 Q HA 0.082 4.708 4.340 0.478 0.000 0.202 177 Q C 0.535 176.666 176.000 0.219 0.000 0.896 177 Q CA 0.389 56.282 55.803 0.150 0.000 0.942 177 Q CB 0.536 29.394 28.738 0.200 0.000 1.083 177 Q HN 0.482 nan 8.270 nan 0.000 0.510 178 G N 0.176 109.047 108.800 0.119 0.000 2.159 178 G HA2 -0.302 3.944 3.960 0.478 0.000 0.256 178 G HA3 -0.302 3.944 3.960 0.478 0.000 0.256 178 G C -0.381 174.651 174.900 0.219 0.000 0.977 178 G CA 0.306 45.465 45.100 0.099 0.000 0.652 178 G HN 0.348 nan 8.290 nan 0.000 0.531 179 Y N -0.187 120.243 120.300 0.216 0.000 2.392 179 Y HA 0.676 5.471 4.550 0.407 0.000 0.323 179 Y C 1.140 177.092 175.900 0.087 0.000 1.291 179 Y CA -1.222 56.981 58.100 0.172 0.000 1.345 179 Y CB 0.606 39.157 38.460 0.151 0.000 1.320 179 Y HN 0.019 nan 8.280 nan 0.000 0.518 180 I N 1.900 122.542 120.570 0.120 0.000 2.612 180 I HA 0.170 4.627 4.170 0.478 0.000 0.295 180 I C -0.461 175.769 176.117 0.190 0.000 1.011 180 I CA -0.752 60.577 61.300 0.047 0.000 1.326 180 I CB 1.030 38.963 38.000 -0.111 0.000 1.427 180 I HN 0.488 nan 8.210 nan 0.000 0.537 181 Q N 4.702 124.588 119.800 0.144 0.000 2.294 181 Q HA 0.346 4.973 4.340 0.478 0.000 0.264 181 Q C -1.049 175.046 176.000 0.159 0.000 0.992 181 Q CA -0.568 55.340 55.803 0.174 0.000 0.747 181 Q CB 2.403 31.226 28.738 0.141 0.000 1.262 181 Q HN 0.296 nan 8.270 nan 0.000 0.452 182 V N 3.334 123.359 119.914 0.185 0.000 2.455 182 V HA 0.354 4.761 4.120 0.478 0.000 0.273 182 V C 0.846 177.124 176.094 0.305 0.000 1.045 182 V CA 0.148 62.540 62.300 0.152 0.000 0.976 182 V CB 0.922 32.763 31.823 0.030 0.000 0.993 182 V HN 0.869 nan 8.190 nan 0.000 0.475 183 T N 0.753 115.479 114.554 0.287 0.000 2.844 183 T HA 0.454 5.091 4.350 0.478 0.000 0.274 183 T C -0.395 174.554 174.700 0.414 0.000 0.991 183 T CA -0.635 61.682 62.100 0.362 0.000 0.983 183 T CB 1.332 70.345 68.868 0.241 0.000 1.310 183 T HN 0.704 nan 8.240 nan 0.000 0.596 184 D N 0.069 120.692 120.400 0.372 0.000 3.187 184 D HA -0.139 4.787 4.640 0.478 0.000 0.244 184 D C -1.021 175.429 176.300 0.250 0.000 1.114 184 D CA 0.254 54.402 54.000 0.246 0.000 0.920 184 D CB -1.183 39.675 40.800 0.097 0.000 0.970 184 D HN 0.482 nan 8.370 nan 0.000 0.418 185 F N 0.290 120.329 119.950 0.148 0.000 2.713 185 F HA 0.271 5.064 4.527 0.444 0.000 0.294 185 F C 2.226 178.031 175.800 0.008 0.000 1.152 185 F CA 0.024 58.123 58.000 0.165 0.000 1.385 185 F CB 0.507 39.641 39.000 0.224 0.000 0.981 185 F HN 0.325 nan 8.300 nan 0.000 0.514 186 G N -0.616 108.144 108.800 -0.067 0.000 2.470 186 G HA2 -0.228 4.019 3.960 0.478 0.000 0.220 186 G HA3 -0.228 4.019 3.960 0.478 0.000 0.220 186 G C 1.133 175.774 174.900 -0.433 0.000 1.121 186 G CA 0.731 45.682 45.100 -0.249 0.000 0.766 186 G HN 0.290 nan 8.290 nan 0.000 0.553 187 F N 0.658 120.524 119.950 -0.140 0.000 2.682 187 F HA 0.562 5.377 4.527 0.479 0.000 0.308 187 F C 1.431 177.133 175.800 -0.164 0.000 1.093 187 F CA -1.389 56.434 58.000 -0.296 0.000 1.244 187 F CB -0.179 38.624 39.000 -0.329 0.000 1.052 187 F HN 0.119 nan 8.300 nan 0.000 0.573 188 A N 1.510 124.373 122.820 0.071 0.000 2.511 188 A HA 0.382 4.989 4.320 0.478 0.000 0.242 188 A C 0.345 178.055 177.584 0.210 0.000 1.069 188 A CA 0.192 52.324 52.037 0.157 0.000 0.763 188 A CB 0.134 19.353 19.000 0.364 0.000 1.001 188 A HN 0.285 nan 8.150 nan 0.000 0.498 189 K N 1.440 121.937 120.400 0.161 0.000 2.535 189 K HA 0.357 4.964 4.320 0.478 0.000 0.251 189 K C -0.840 175.804 176.600 0.072 0.000 0.942 189 K CA -0.609 55.773 56.287 0.158 0.000 0.798 189 K CB 1.596 34.174 32.500 0.129 0.000 1.267 189 K HN 0.781 nan 8.250 nan 0.000 0.434 190 R N 3.381 123.921 120.500 0.066 0.000 2.210 190 R HA 0.372 4.999 4.340 0.478 0.000 0.338 190 R C -1.302 174.961 176.300 -0.062 0.000 1.062 190 R CA -0.324 55.719 56.100 -0.095 0.000 0.902 190 R CB 0.605 30.709 30.300 -0.327 0.000 1.050 190 R HN 0.288 nan 8.270 nan 0.000 0.461 191 V N 4.074 123.929 119.914 -0.098 0.000 2.733 191 V HA 0.326 4.733 4.120 0.478 0.000 0.306 191 V C -0.704 175.320 176.094 -0.116 0.000 1.084 191 V CA -1.054 61.193 62.300 -0.088 0.000 0.905 191 V CB 2.076 33.829 31.823 -0.117 0.000 1.010 191 V HN 0.670 nan 8.190 nan 0.000 0.424 192 K N 2.722 123.068 120.400 -0.089 0.000 2.263 192 K HA 0.717 5.324 4.320 0.478 0.000 0.272 192 K C 0.405 176.955 176.600 -0.084 0.000 1.033 192 K CA 0.553 56.788 56.287 -0.088 0.000 0.884 192 K CB 1.445 33.907 32.500 -0.062 0.000 1.107 192 K HN 1.287 nan 8.250 nan 0.000 0.460 193 G N 2.315 111.049 108.800 -0.111 0.000 2.549 193 G HA2 -0.200 4.047 3.960 0.478 0.000 0.404 193 G HA3 -0.200 4.047 3.960 0.478 0.000 0.404 193 G C -0.958 173.807 174.900 -0.225 0.000 1.292 193 G CA -1.016 44.012 45.100 -0.121 0.000 0.935 193 G HN 0.568 nan 8.290 nan 0.000 0.512 194 R N -0.720 119.596 120.500 -0.307 0.000 2.637 194 R HA 0.664 5.290 4.340 0.478 0.000 0.269 194 R C 0.315 176.067 176.300 -0.914 0.000 1.089 194 R CA 0.438 56.160 56.100 -0.632 0.000 1.177 194 R CB 1.033 30.876 30.300 -0.762 0.000 1.091 194 R HN 0.653 nan 8.270 nan 0.000 0.540 195 T N -0.152 113.644 114.554 -1.264 0.000 2.883 195 T HA 0.509 5.146 4.350 0.478 0.000 0.296 195 T C -1.360 172.516 174.700 -1.374 0.000 1.117 195 T CA -0.650 60.798 62.100 -1.086 0.000 1.006 195 T CB 0.803 69.258 68.868 -0.688 0.000 1.191 195 T HN 0.427 nan 8.240 nan 0.000 0.508 199 C N 2.164 121.282 119.300 -0.303 0.000 3.154 199 C HA 1.015 5.762 4.460 0.478 0.000 0.312 199 C C 0.716 175.435 174.990 -0.452 0.000 1.349 199 C CA 0.508 59.159 59.018 -0.612 0.000 1.518 199 C CB 1.482 28.814 27.740 -0.680 0.000 1.934 199 C HN 1.191 nan 8.230 nan 0.000 0.462 200 G N 1.274 109.776 108.800 -0.497 0.000 2.582 200 G HA2 0.040 4.287 3.960 0.478 0.000 0.222 200 G HA3 0.040 4.287 3.960 0.478 0.000 0.222 200 G C -0.780 174.140 174.900 0.032 0.000 1.311 200 G CA -0.186 44.851 45.100 -0.105 0.000 0.915 200 G HN 0.875 nan 8.290 nan 0.000 0.528 201 T N 2.734 117.352 114.554 0.106 0.000 2.779 201 T HA 0.584 5.221 4.350 0.478 0.000 0.280 201 T C -1.151 173.694 174.700 0.241 0.000 0.987 201 T CA -0.445 61.755 62.100 0.167 0.000 0.966 201 T CB 2.083 71.046 68.868 0.159 0.000 0.933 201 T HN 0.352 nan 8.240 nan 0.000 0.442 202 P HA -0.238 nan 4.420 nan 0.000 0.221 202 P C 1.243 178.723 177.300 0.298 0.000 1.160 202 P CA 1.401 64.695 63.100 0.323 0.000 0.933 202 P CB 0.236 32.039 31.700 0.172 0.000 0.793 203 E N -2.654 117.723 120.200 0.294 0.000 2.209 203 E HA -0.183 4.454 4.350 0.478 0.000 0.196 203 E C 1.438 178.163 176.600 0.207 0.000 0.993 203 E CA 1.147 57.706 56.400 0.265 0.000 0.819 203 E CB -0.630 29.228 29.700 0.264 0.000 0.745 203 E HN 0.481 nan 8.360 nan 0.000 0.477 204 Y N -0.413 120.040 120.300 0.255 0.000 2.458 204 Y HA 0.231 5.070 4.550 0.482 0.000 0.256 204 Y C 0.282 176.342 175.900 0.267 0.000 1.159 204 Y CA -0.327 57.953 58.100 0.300 0.000 1.261 204 Y CB 0.314 38.914 38.460 0.233 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.524 205 L N 1.079 122.442 121.223 0.234 0.000 2.499 205 L HA 0.170 4.797 4.340 0.478 0.000 0.273 205 L C 0.762 177.448 176.870 -0.306 0.000 1.195 205 L CA -0.429 54.392 54.840 -0.032 0.000 0.882 205 L CB 0.290 42.294 42.059 -0.092 0.000 1.133 205 L HN 0.115 nan 8.230 nan 0.000 0.483 206 A N 5.648 128.130 122.820 -0.563 0.000 2.351 206 A HA 0.368 4.974 4.320 0.478 0.000 0.257 206 A C -1.600 175.471 177.584 -0.855 0.000 1.087 206 A CA -1.242 50.140 52.037 -1.092 0.000 0.798 206 A CB 0.235 18.801 19.000 -0.724 0.000 1.033 206 A HN 0.596 nan 8.150 nan 0.000 0.488 207 P HA -0.174 nan 4.420 nan 0.000 0.215 207 P C 0.781 177.839 177.300 -0.404 0.000 1.153 207 P CA 1.751 64.498 63.100 -0.588 0.000 0.853 207 P CB 0.116 31.496 31.700 -0.534 0.000 0.788 208 E N -0.586 119.390 120.200 -0.373 0.000 2.118 208 E HA -0.163 4.474 4.350 0.478 0.000 0.195 208 E C 1.990 178.432 176.600 -0.264 0.000 0.992 208 E CA 1.047 57.300 56.400 -0.244 0.000 0.804 208 E CB -0.958 28.637 29.700 -0.175 0.000 0.741 208 E HN 0.283 nan 8.360 nan 0.000 0.458 209 I N 0.570 120.877 120.570 -0.439 0.000 2.163 209 I HA -0.199 4.258 4.170 0.478 0.000 0.240 209 I C 2.488 178.397 176.117 -0.347 0.000 1.081 209 I CA 0.923 61.933 61.300 -0.483 0.000 1.353 209 I CB -0.340 37.248 38.000 -0.686 0.000 1.054 209 I HN 0.152 nan 8.210 nan 0.000 0.407 210 I N 0.775 121.108 120.570 -0.394 0.000 2.454 210 I HA -0.211 4.246 4.170 0.478 0.000 0.254 210 I C 1.839 177.795 176.117 -0.269 0.000 1.156 210 I CA 1.826 62.884 61.300 -0.404 0.000 1.433 210 I CB -0.293 37.410 38.000 -0.495 0.000 1.082 210 I HN 0.108 nan 8.210 nan 0.000 0.432 211 L N 0.741 121.835 121.223 -0.215 0.000 2.591 211 L HA 0.175 4.801 4.340 0.478 0.000 0.228 211 L C 0.895 177.721 176.870 -0.073 0.000 1.133 211 L CA 0.196 54.956 54.840 -0.133 0.000 0.880 211 L CB -0.617 41.370 42.059 -0.121 0.000 1.033 211 L HN 0.285 nan 8.230 nan 0.000 0.450 212 S N 0.624 116.286 115.700 -0.063 0.000 3.631 212 S HA -0.220 4.536 4.470 0.478 0.000 0.366 212 S C 1.202 175.868 174.600 0.109 0.000 0.993 212 S CA 1.291 59.511 58.200 0.034 0.000 1.167 212 S CB -1.118 62.097 63.200 0.024 0.000 0.909 212 S HN 0.762 nan 8.310 nan 0.000 0.478 213 K N 0.762 121.212 120.400 0.082 0.000 2.358 213 K HA 0.465 5.071 4.320 0.478 0.000 0.200 213 K C 0.740 177.405 176.600 0.108 0.000 1.030 213 K CA 0.250 56.603 56.287 0.110 0.000 1.097 213 K CB 0.428 32.948 32.500 0.034 0.000 0.862 213 K HN 1.011 nan 8.250 nan 0.000 0.534 214 G N 1.335 110.117 108.800 -0.030 0.000 3.039 214 G HA2 -0.156 4.090 3.960 0.478 0.000 0.686 214 G HA3 -0.156 4.090 3.960 0.478 0.000 0.686 214 G C -0.875 173.828 174.900 -0.328 0.000 1.066 214 G CA -0.299 44.398 45.100 -0.670 0.000 0.774 214 G HN 0.443 nan 8.290 nan 0.000 0.591 215 Y N 0.241 120.216 120.300 -0.543 0.000 2.829 215 Y HA 0.871 5.706 4.550 0.476 0.000 0.322 215 Y C -0.003 175.703 175.900 -0.324 0.000 1.357 215 Y CA -0.901 56.993 58.100 -0.342 0.000 1.081 215 Y CB 0.632 38.932 38.460 -0.267 0.000 1.339 215 Y HN 1.045 nan 8.280 nan 0.000 0.469 216 N N -1.092 117.570 118.700 -0.064 0.000 3.630 216 N HA 0.302 5.328 4.740 0.478 0.000 0.345 216 N C 0.186 175.651 175.510 -0.076 0.000 1.621 216 N CA -0.708 52.253 53.050 -0.150 0.000 0.678 216 N CB 0.196 38.593 38.487 -0.150 0.000 2.628 216 N HN 0.405 nan 8.380 nan 0.000 0.616 217 K N -0.152 120.133 120.400 -0.192 0.000 2.209 217 K HA 0.059 4.666 4.320 0.478 0.000 0.204 217 K C 1.703 178.221 176.600 -0.136 0.000 1.048 217 K CA 1.298 57.356 56.287 -0.381 0.000 0.940 217 K CB -0.837 31.297 32.500 -0.611 0.000 0.729 217 K HN 0.618 nan 8.250 nan 0.000 0.451 218 A N 1.750 124.621 122.820 0.085 0.000 2.084 218 A HA -0.147 4.460 4.320 0.478 0.000 0.221 218 A C 2.382 180.104 177.584 0.230 0.000 1.161 218 A CA 1.823 54.028 52.037 0.279 0.000 0.653 218 A CB -0.848 18.279 19.000 0.210 0.000 0.802 218 A HN 0.202 nan 8.150 nan 0.000 0.457 219 V N -2.442 117.517 119.914 0.077 0.000 2.515 219 V HA -0.168 4.238 4.120 0.478 0.000 0.250 219 V C 1.715 177.857 176.094 0.080 0.000 1.058 219 V CA 2.232 64.551 62.300 0.031 0.000 1.064 219 V CB -0.780 30.944 31.823 -0.166 0.000 0.675 219 V HN 0.357 nan 8.190 nan 0.000 0.461 220 D N -0.148 120.190 120.400 -0.103 0.000 2.219 220 D HA -0.111 4.815 4.640 0.478 0.000 0.205 220 D C 1.760 178.004 176.300 -0.093 0.000 0.970 220 D CA 1.570 55.378 54.000 -0.320 0.000 0.851 220 D CB -0.271 39.988 40.800 -0.902 0.000 0.943 220 D HN 0.749 nan 8.370 nan 0.000 0.488 221 W N 0.003 121.491 121.300 0.314 0.000 2.523 221 W HA 0.005 4.953 4.660 0.480 0.000 0.278 221 W C 2.324 179.072 176.519 0.382 0.000 1.236 221 W CA -0.452 57.124 57.345 0.385 0.000 1.306 221 W CB -0.358 29.296 29.460 0.323 0.000 1.101 221 W HN 0.038 nan 8.180 nan 0.000 0.577 222 W N 1.527 123.041 121.300 0.357 0.000 2.379 222 W HA -0.181 4.764 4.660 0.475 0.000 0.307 222 W C 2.038 178.723 176.519 0.277 0.000 1.200 222 W CA 2.316 59.818 57.345 0.263 0.000 1.297 222 W CB -0.897 28.655 29.460 0.154 0.000 1.140 222 W HN -0.102 nan 8.180 nan 0.000 0.507 223 A N 1.207 124.378 122.820 0.585 0.000 1.940 223 A HA -0.254 4.353 4.320 0.478 0.000 0.219 223 A C 2.006 179.887 177.584 0.494 0.000 1.176 223 A CA 1.961 54.342 52.037 0.572 0.000 0.631 223 A CB -1.202 18.120 19.000 0.537 0.000 0.814 223 A HN 0.376 nan 8.150 nan 0.000 0.446 224 L N 0.067 121.578 121.223 0.480 0.000 2.017 224 L HA -0.037 4.590 4.340 0.478 0.000 0.208 224 L C 2.421 179.464 176.870 0.289 0.000 1.073 224 L CA 2.375 57.469 54.840 0.424 0.000 0.745 224 L CB -1.097 41.287 42.059 0.542 0.000 0.894 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 G N -1.021 107.897 108.800 0.196 0.000 2.440 225 G HA2 -0.228 4.018 3.960 0.478 0.000 0.218 225 G HA3 -0.228 4.018 3.960 0.478 0.000 0.218 225 G C 1.524 176.412 174.900 -0.019 0.000 1.154 225 G CA 1.199 46.312 45.100 0.022 0.000 0.767 225 G HN 0.352 nan 8.290 nan 0.000 0.552 226 V N 0.647 120.514 119.914 -0.077 0.000 2.343 226 V HA -0.149 4.257 4.120 0.478 0.000 0.247 226 V C 2.665 178.788 176.094 0.048 0.000 1.051 226 V CA 1.646 63.844 62.300 -0.170 0.000 1.036 226 V CB -0.558 31.011 31.823 -0.423 0.000 0.654 226 V HN 0.347 nan 8.190 nan 0.000 0.451 227 L N 0.099 121.510 121.223 0.313 0.000 1.955 227 L HA -0.163 4.463 4.340 0.478 0.000 0.213 227 L C 2.251 179.263 176.870 0.237 0.000 1.072 227 L CA 2.021 57.091 54.840 0.383 0.000 0.755 227 L CB -0.541 41.739 42.059 0.368 0.000 0.888 227 L HN 0.192 nan 8.230 nan 0.000 0.432 228 I N -1.521 119.156 120.570 0.179 0.000 2.185 228 I HA -0.397 4.059 4.170 0.478 0.000 0.246 228 I C 2.395 178.518 176.117 0.011 0.000 1.088 228 I CA 1.889 63.233 61.300 0.073 0.000 1.347 228 I CB -0.541 37.419 38.000 -0.068 0.000 1.041 228 I HN 0.410 nan 8.210 nan 0.000 0.415 229 Y N 1.502 121.754 120.300 -0.080 0.000 2.145 229 Y HA -0.298 4.537 4.550 0.475 0.000 0.286 229 Y C 2.567 178.472 175.900 0.009 0.000 1.145 229 Y CA 2.112 60.205 58.100 -0.012 0.000 1.148 229 Y CB -0.433 38.030 38.460 0.006 0.000 0.981 229 Y HN 0.241 nan 8.280 nan 0.000 0.507 230 E N -0.407 119.978 120.200 0.308 0.000 2.110 230 E HA -0.218 4.418 4.350 0.478 0.000 0.193 230 E C 2.107 178.718 176.600 0.019 0.000 0.988 230 E CA 1.687 58.188 56.400 0.168 0.000 0.804 230 E CB -0.229 29.574 29.700 0.172 0.000 0.745 230 E HN 0.547 nan 8.360 nan 0.000 0.458 231 M N 0.201 119.823 119.600 0.037 0.000 2.086 231 M HA -0.104 4.662 4.480 0.478 0.000 0.261 231 M C 2.495 178.753 176.300 -0.070 0.000 1.067 231 M CA 1.623 56.882 55.300 -0.067 0.000 1.116 231 M CB -0.203 32.524 32.600 0.212 0.000 1.348 231 M HN 0.257 nan 8.290 nan 0.000 0.407 232 A N -0.092 122.732 122.820 0.006 0.000 1.968 232 A HA 0.112 4.719 4.320 0.478 0.000 0.217 232 A C 2.227 179.955 177.584 0.239 0.000 1.169 232 A CA 1.731 53.796 52.037 0.047 0.000 0.638 232 A CB -0.580 18.251 19.000 -0.282 0.000 0.812 232 A HN 0.501 nan 8.150 nan 0.000 0.446 233 A N -2.661 120.214 122.820 0.093 0.000 2.115 233 A HA 0.442 5.049 4.320 0.478 0.000 0.211 233 A C 1.883 179.289 177.584 -0.297 0.000 1.169 233 A CA 1.223 53.160 52.037 -0.167 0.000 0.787 233 A CB -0.355 18.180 19.000 -0.775 0.000 0.858 233 A HN 1.764 nan 8.150 nan 0.000 0.474 234 G N -2.143 106.521 108.800 -0.228 0.000 2.213 234 G HA2 -0.244 4.003 3.960 0.478 0.000 0.236 234 G HA3 -0.244 4.003 3.960 0.478 0.000 0.236 234 G C 0.084 174.950 174.900 -0.058 0.000 0.991 234 G CA 0.659 45.663 45.100 -0.161 0.000 0.629 234 G HN 1.570 nan 8.290 nan 0.000 0.517 235 Y N -1.925 118.395 120.300 0.034 0.000 2.597 235 Y HA 0.795 5.633 4.550 0.479 0.000 0.340 235 Y C -3.103 172.885 175.900 0.146 0.000 1.097 235 Y CA -3.436 54.662 58.100 -0.002 0.000 1.037 235 Y CB 0.369 38.753 38.460 -0.127 0.000 1.305 235 Y HN 0.041 nan 8.280 nan 0.000 0.463 236 P HA 0.186 nan 4.420 nan 0.000 0.275 236 P C -2.012 175.246 177.300 -0.070 0.000 1.228 236 P CA -1.355 61.797 63.100 0.086 0.000 0.786 236 P CB 0.802 32.573 31.700 0.119 0.000 0.927 237 P HA -0.078 nan 4.420 nan 0.000 0.222 237 P C -0.448 176.214 177.300 -1.064 0.000 1.147 237 P CA 1.485 63.748 63.100 -1.395 0.000 0.790 237 P CB 0.073 30.558 31.700 -2.025 0.000 0.780 238 F N 0.994 120.870 119.950 -0.125 0.000 2.539 238 F HA 0.470 5.282 4.527 0.476 0.000 0.328 238 F C -0.150 175.669 175.800 0.032 0.000 1.148 238 F CA -1.352 56.591 58.000 -0.096 0.000 0.940 238 F CB 1.196 40.167 39.000 -0.049 0.000 1.194 238 F HN -0.223 nan 8.300 nan 0.000 0.438 239 F N 0.923 120.917 119.950 0.073 0.000 2.619 239 F HA 1.007 5.821 4.527 0.478 0.000 0.308 239 F C -0.915 174.891 175.800 0.009 0.000 1.097 239 F CA -1.399 56.625 58.000 0.041 0.000 0.953 239 F CB 1.271 40.289 39.000 0.030 0.000 1.287 239 F HN 0.695 nan 8.300 nan 0.000 0.446 240 A N 1.881 124.811 122.820 0.182 0.000 2.524 240 A HA 0.594 5.201 4.320 0.478 0.000 0.303 240 A C -0.749 176.904 177.584 0.115 0.000 1.195 240 A CA -0.487 51.593 52.037 0.072 0.000 0.651 240 A CB 0.747 19.728 19.000 -0.031 0.000 1.323 240 A HN 0.672 nan 8.150 nan 0.000 0.479 241 D N 0.098 120.531 120.400 0.055 0.000 2.346 241 D HA 0.112 5.038 4.640 0.478 0.000 0.206 241 D C 0.279 176.583 176.300 0.008 0.000 1.001 241 D CA 1.058 55.084 54.000 0.044 0.000 0.871 241 D CB 0.378 41.200 40.800 0.036 0.000 0.943 241 D HN 0.571 nan 8.370 nan 0.000 0.518 242 Q N -0.695 119.089 119.800 -0.027 0.000 2.347 242 Q HA 0.405 5.031 4.340 0.478 0.000 0.271 242 Q C -2.637 173.272 176.000 -0.152 0.000 1.064 242 Q CA -1.835 53.930 55.803 -0.064 0.000 0.800 242 Q CB 2.626 31.334 28.738 -0.049 0.000 1.304 242 Q HN -0.321 nan 8.270 nan 0.000 0.438 243 P HA -0.270 nan 4.420 nan 0.000 0.218 243 P C 1.436 178.184 177.300 -0.919 0.000 1.154 243 P CA 2.090 64.852 63.100 -0.563 0.000 0.872 243 P CB -0.101 31.336 31.700 -0.439 0.000 0.790 244 I N -2.303 117.991 120.570 -0.461 0.000 2.286 244 I HA -0.298 4.159 4.170 0.478 0.000 0.248 244 I C 1.863 177.888 176.117 -0.153 0.000 1.115 244 I CA 1.686 62.855 61.300 -0.218 0.000 1.392 244 I CB -1.096 36.887 38.000 -0.028 0.000 1.065 244 I HN -0.004 nan 8.210 nan 0.000 0.418 245 Q N 1.412 121.121 119.800 -0.151 0.000 2.119 245 Q HA -0.081 4.545 4.340 0.478 0.000 0.201 245 Q C 2.395 178.337 176.000 -0.097 0.000 0.972 245 Q CA 1.774 57.521 55.803 -0.094 0.000 0.847 245 Q CB -0.235 28.456 28.738 -0.078 0.000 0.903 245 Q HN 0.627 nan 8.270 nan 0.000 0.433 246 I N -0.203 120.267 120.570 -0.166 0.000 2.202 246 I HA -0.264 4.193 4.170 0.478 0.000 0.242 246 I C 1.872 177.965 176.117 -0.039 0.000 1.091 246 I CA 1.041 62.279 61.300 -0.103 0.000 1.368 246 I CB -0.393 37.522 38.000 -0.142 0.000 1.058 246 I HN 0.142 nan 8.210 nan 0.000 0.410 247 Y N 1.207 121.470 120.300 -0.063 0.000 2.151 247 Y HA -0.265 4.571 4.550 0.476 0.000 0.284 247 Y C 2.567 178.388 175.900 -0.130 0.000 1.166 247 Y CA 1.017 59.051 58.100 -0.110 0.000 1.163 247 Y CB -1.130 37.279 38.460 -0.085 0.000 0.974 247 Y HN 0.261 nan 8.280 nan 0.000 0.511 248 E N 0.301 120.535 120.200 0.057 0.000 2.038 248 E HA -0.225 4.412 4.350 0.478 0.000 0.195 248 E C 2.145 178.721 176.600 -0.041 0.000 1.000 248 E CA 1.681 58.080 56.400 -0.002 0.000 0.803 248 E CB -0.031 29.662 29.700 -0.012 0.000 0.750 248 E HN 0.422 nan 8.360 nan 0.000 0.448 249 K N 0.136 120.511 120.400 -0.042 0.000 2.063 249 K HA -0.163 4.444 4.320 0.478 0.000 0.208 249 K C 2.205 178.687 176.600 -0.197 0.000 1.048 249 K CA 1.316 57.590 56.287 -0.021 0.000 0.928 249 K CB -0.218 32.344 32.500 0.105 0.000 0.713 249 K HN 0.206 nan 8.250 nan 0.000 0.442 250 I N 1.211 121.511 120.570 -0.450 0.000 2.163 250 I HA -0.255 4.202 4.170 0.478 0.000 0.243 250 I C 2.303 178.199 176.117 -0.368 0.000 1.085 250 I CA 1.245 62.084 61.300 -0.769 0.000 1.347 250 I CB -0.449 37.219 38.000 -0.552 0.000 1.044 250 I HN 0.017 nan 8.210 nan 0.000 0.408 251 V N -1.742 118.035 119.914 -0.229 0.000 3.041 251 V HA -0.104 4.303 4.120 0.478 0.000 0.260 251 V C 2.479 178.523 176.094 -0.082 0.000 1.105 251 V CA 1.350 63.554 62.300 -0.159 0.000 1.125 251 V CB -0.851 30.893 31.823 -0.132 0.000 0.730 251 V HN 0.516 nan 8.190 nan 0.000 0.479 252 S N 1.410 117.073 115.700 -0.061 0.000 2.399 252 S HA 0.076 4.833 4.470 0.478 0.000 0.231 252 S C 1.918 176.532 174.600 0.023 0.000 1.022 252 S CA 1.394 59.587 58.200 -0.012 0.000 0.983 252 S CB -0.929 62.274 63.200 0.006 0.000 0.803 252 S HN 1.990 nan 8.310 nan 0.000 0.480 253 G N 0.874 109.708 108.800 0.057 0.000 2.176 253 G HA2 -0.231 4.015 3.960 0.478 0.000 0.252 253 G HA3 -0.231 4.015 3.960 0.478 0.000 0.252 253 G C -0.221 174.746 174.900 0.113 0.000 1.024 253 G CA 0.370 45.538 45.100 0.113 0.000 0.755 253 G HN 0.658 nan 8.290 nan 0.000 0.507 254 K N -0.326 120.151 120.400 0.128 0.000 2.426 254 K HA 0.645 5.252 4.320 0.478 0.000 0.254 254 K C -0.578 176.049 176.600 0.046 0.000 0.936 254 K CA -0.802 55.522 56.287 0.062 0.000 0.801 254 K CB 2.972 35.486 32.500 0.024 0.000 1.139 254 K HN 0.068 nan 8.250 nan 0.000 0.424 255 V N 3.421 123.265 119.914 -0.116 0.000 2.709 255 V HA 0.477 4.883 4.120 0.478 0.000 0.308 255 V C -0.644 175.143 176.094 -0.512 0.000 1.062 255 V CA -1.107 60.974 62.300 -0.365 0.000 0.901 255 V CB 1.901 33.413 31.823 -0.518 0.000 1.003 255 V HN 0.650 nan 8.190 nan 0.000 0.425 256 R N 3.053 123.267 120.500 -0.477 0.000 2.445 256 R HA 0.619 5.245 4.340 0.478 0.000 0.308 256 R C -1.353 174.691 176.300 -0.427 0.000 0.961 256 R CA -0.470 55.408 56.100 -0.369 0.000 0.862 256 R CB 1.317 31.508 30.300 -0.183 0.000 1.144 256 R HN 0.495 nan 8.270 nan 0.000 0.447 257 F N 2.490 122.377 119.950 -0.104 0.000 2.421 257 F HA 0.427 5.240 4.527 0.476 0.000 0.337 257 F C -1.496 173.975 175.800 -0.547 0.000 1.105 257 F CA -2.609 55.193 58.000 -0.330 0.000 1.049 257 F CB 0.666 39.520 39.000 -0.244 0.000 1.139 257 F HN 0.251 nan 8.300 nan 0.000 0.479 258 P HA 0.019 nan 4.420 nan 0.000 0.267 258 P C 0.609 177.531 177.300 -0.629 0.000 1.200 258 P CA 0.157 62.785 63.100 -0.788 0.000 0.772 258 P CB 0.590 31.458 31.700 -1.387 0.000 0.855 259 S N 1.243 116.763 115.700 -0.301 0.000 2.465 259 S HA -0.233 4.524 4.470 0.478 0.000 0.241 259 S C 1.323 175.882 174.600 -0.068 0.000 1.000 259 S CA 1.471 59.595 58.200 -0.127 0.000 0.964 259 S CB -1.266 61.917 63.200 -0.029 0.000 0.763 259 S HN 0.715 nan 8.310 nan 0.000 0.512 260 H N -1.377 117.667 119.070 -0.043 0.000 2.539 260 H HA 0.426 5.268 4.556 0.476 0.000 0.269 260 H C -0.160 175.272 175.328 0.174 0.000 0.980 260 H CA -0.750 55.325 56.048 0.046 0.000 1.152 260 H CB -0.487 29.303 29.762 0.047 0.000 1.407 260 H HN 0.236 nan 8.280 nan 0.000 0.564 261 F N 3.074 122.854 119.950 -0.283 0.000 2.495 261 F HA 0.155 4.970 4.527 0.480 0.000 0.365 261 F C 1.042 176.750 175.800 -0.154 0.000 1.090 261 F CA -1.060 56.791 58.000 -0.249 0.000 1.235 261 F CB 0.461 39.211 39.000 -0.417 0.000 1.119 261 F HN 0.305 nan 8.300 nan 0.000 0.562 262 S N 1.559 117.290 115.700 0.051 0.000 2.589 262 S HA 0.082 4.838 4.470 0.478 0.000 0.265 262 S C 1.151 175.728 174.600 -0.039 0.000 1.342 262 S CA -0.176 58.042 58.200 0.031 0.000 1.005 262 S CB 0.723 63.972 63.200 0.082 0.000 0.909 262 S HN 0.568 nan 8.310 nan 0.000 0.555 263 S N 1.062 116.754 115.700 -0.013 0.000 2.368 263 S HA -0.127 4.629 4.470 0.478 0.000 0.225 263 S C 1.232 175.806 174.600 -0.044 0.000 1.030 263 S CA 1.155 59.334 58.200 -0.036 0.000 0.999 263 S CB -0.740 62.458 63.200 -0.003 0.000 0.844 263 S HN 0.808 nan 8.310 nan 0.000 0.459 264 D N 1.216 121.635 120.400 0.032 0.000 2.178 264 D HA -0.028 4.898 4.640 0.478 0.000 0.201 264 D C 1.806 178.092 176.300 -0.024 0.000 0.980 264 D CA 0.568 54.650 54.000 0.136 0.000 0.842 264 D CB -0.276 40.687 40.800 0.273 0.000 0.948 264 D HN 0.253 nan 8.370 nan 0.000 0.472 265 L N 1.163 122.206 121.223 -0.300 0.000 2.095 265 L HA -0.030 4.597 4.340 0.478 0.000 0.204 265 L C 1.915 178.352 176.870 -0.722 0.000 1.080 265 L CA 1.563 55.904 54.840 -0.832 0.000 0.759 265 L CB -0.256 41.206 42.059 -0.995 0.000 0.914 265 L HN -0.215 nan 8.230 nan 0.000 0.439 266 K N -0.356 119.702 120.400 -0.571 0.000 2.097 266 K HA -0.218 4.389 4.320 0.478 0.000 0.206 266 K C 1.700 177.952 176.600 -0.580 0.000 1.049 266 K CA 1.751 57.540 56.287 -0.831 0.000 0.933 266 K CB -0.210 31.933 32.500 -0.595 0.000 0.717 266 K HN 0.607 nan 8.250 nan 0.000 0.442 267 D N 0.541 120.758 120.400 -0.306 0.000 2.213 267 D HA -0.127 4.800 4.640 0.478 0.000 0.205 267 D C 1.901 178.061 176.300 -0.233 0.000 0.961 267 D CA 0.311 54.217 54.000 -0.157 0.000 0.853 267 D CB 0.069 40.869 40.800 -0.001 0.000 0.967 267 D HN 0.002 nan 8.370 nan 0.000 0.496 268 L N 0.091 121.062 121.223 -0.419 0.000 2.056 268 L HA -0.077 4.549 4.340 0.478 0.000 0.207 268 L C 1.833 178.416 176.870 -0.478 0.000 1.078 268 L CA 1.218 55.592 54.840 -0.777 0.000 0.749 268 L CB -0.479 41.001 42.059 -0.965 0.000 0.901 268 L HN 0.205 nan 8.230 nan 0.000 0.433 269 L N 0.243 121.203 121.223 -0.438 0.000 2.093 269 L HA -0.104 4.523 4.340 0.478 0.000 0.208 269 L C 2.821 179.638 176.870 -0.087 0.000 1.085 269 L CA 1.484 56.177 54.840 -0.245 0.000 0.755 269 L CB -0.772 41.151 42.059 -0.226 0.000 0.904 269 L HN 0.208 nan 8.230 nan 0.000 0.435 270 R N -0.804 119.642 120.500 -0.090 0.000 2.148 270 R HA -0.113 4.514 4.340 0.478 0.000 0.227 270 R C 1.755 177.998 176.300 -0.095 0.000 1.103 270 R CA 1.406 57.518 56.100 0.020 0.000 0.983 270 R CB -0.304 30.013 30.300 0.028 0.000 0.874 270 R HN 0.518 nan 8.270 nan 0.000 0.451 271 N N -0.407 118.131 118.700 -0.271 0.000 2.395 271 N HA -0.058 4.968 4.740 0.478 0.000 0.175 271 N C 1.133 176.525 175.510 -0.196 0.000 1.029 271 N CA 0.220 53.010 53.050 -0.432 0.000 0.897 271 N CB 0.187 37.913 38.487 -1.269 0.000 0.991 271 N HN -0.019 nan 8.380 nan 0.000 0.441 272 L N 0.433 121.583 121.223 -0.121 0.000 2.162 272 L HA 0.140 4.766 4.340 0.478 0.000 0.205 272 L C 0.560 177.431 176.870 0.002 0.000 1.086 272 L CA 1.230 56.097 54.840 0.044 0.000 0.778 272 L CB -0.205 41.886 42.059 0.054 0.000 0.928 272 L HN 0.181 nan 8.230 nan 0.000 0.446 273 L N 0.241 121.373 121.223 -0.151 0.000 2.990 273 L HA 0.228 4.855 4.340 0.478 0.000 0.231 273 L C -0.034 176.858 176.870 0.037 0.000 1.341 273 L CA -0.295 54.285 54.840 -0.433 0.000 1.208 273 L CB -0.204 41.544 42.059 -0.517 0.000 1.571 273 L HN 0.118 nan 8.230 nan 0.000 0.453 274 Q N 0.126 120.078 119.800 0.255 0.000 2.349 274 Q HA 0.165 4.791 4.340 0.478 0.000 0.254 274 Q C 0.660 176.913 176.000 0.422 0.000 0.980 274 Q CA -0.012 55.957 55.803 0.276 0.000 0.924 274 Q CB 1.636 30.481 28.738 0.177 0.000 1.209 274 Q HN 0.212 nan 8.270 nan 0.000 0.445 275 V N 2.889 123.024 119.914 0.368 0.000 2.332 275 V HA -0.180 4.226 4.120 0.478 0.000 0.248 275 V C 0.630 176.780 176.094 0.094 0.000 1.055 275 V CA 1.986 64.405 62.300 0.199 0.000 1.038 275 V CB -0.359 31.528 31.823 0.106 0.000 0.651 275 V HN 0.818 nan 8.190 nan 0.000 0.450 276 D N 1.679 122.143 120.400 0.108 0.000 2.416 276 D HA 0.048 4.975 4.640 0.478 0.000 0.240 276 D C 1.175 177.534 176.300 0.098 0.000 1.250 276 D CA -0.286 53.759 54.000 0.076 0.000 0.967 276 D CB 0.392 41.234 40.800 0.070 0.000 1.059 276 D HN 0.213 nan 8.370 nan 0.000 0.512 277 L N 2.326 123.598 121.223 0.081 0.000 2.721 277 L HA 0.021 4.648 4.340 0.478 0.000 0.241 277 L C 0.602 177.526 176.870 0.091 0.000 1.168 277 L CA 0.827 55.729 54.840 0.103 0.000 0.866 277 L CB -2.128 39.979 42.059 0.080 0.000 0.996 277 L HN 0.255 nan 8.230 nan 0.000 0.451 278 T N -3.387 111.213 114.554 0.078 0.000 3.092 278 T HA 0.237 4.873 4.350 0.478 0.000 0.258 278 T C 1.229 175.979 174.700 0.084 0.000 1.031 278 T CA -0.156 61.984 62.100 0.067 0.000 0.925 278 T CB 0.407 69.304 68.868 0.048 0.000 1.036 278 T HN 0.407 nan 8.240 nan 0.000 0.544 279 K N 0.459 120.923 120.400 0.107 0.000 2.517 279 K HA 0.236 4.843 4.320 0.478 0.000 0.210 279 K C 0.507 177.209 176.600 0.170 0.000 1.166 279 K CA -0.360 56.002 56.287 0.125 0.000 1.030 279 K CB 1.159 33.718 32.500 0.098 0.000 0.974 279 K HN 0.079 nan 8.250 nan 0.000 0.585 280 R N 1.621 122.232 120.500 0.185 0.000 2.267 280 R HA 0.121 4.747 4.340 0.478 0.000 0.319 280 R C -0.586 175.891 176.300 0.295 0.000 1.067 280 R CA -0.437 55.805 56.100 0.236 0.000 0.936 280 R CB 0.216 30.676 30.300 0.266 0.000 1.006 280 R HN -0.237 nan 8.270 nan 0.000 0.452 281 F N 2.897 122.870 119.950 0.038 0.000 2.646 281 F HA 0.033 4.845 4.527 0.475 0.000 0.363 281 F C 1.807 177.481 175.800 -0.210 0.000 1.143 281 F CA 1.737 59.701 58.000 -0.060 0.000 1.356 281 F CB 0.545 39.520 39.000 -0.041 0.000 1.055 281 F HN 0.908 nan 8.300 nan 0.000 0.606 282 G N 2.551 111.134 108.800 -0.363 0.000 2.299 282 G HA2 -0.394 3.852 3.960 0.478 0.000 0.237 282 G HA3 -0.394 3.852 3.960 0.478 0.000 0.237 282 G C 0.959 175.678 174.900 -0.302 0.000 1.027 282 G CA 0.516 45.092 45.100 -0.872 0.000 0.619 282 G HN 0.681 nan 8.290 nan 0.000 0.513 283 N N 0.094 118.766 118.700 -0.046 0.000 2.187 283 N HA 0.429 5.455 4.740 0.478 0.000 0.212 283 N C 0.981 176.504 175.510 0.022 0.000 1.152 283 N CA -0.095 52.985 53.050 0.051 0.000 0.872 283 N CB 0.059 38.623 38.487 0.128 0.000 1.025 283 N HN 0.529 nan 8.380 nan 0.000 0.514 284 L N 0.489 121.701 121.223 -0.019 0.000 2.642 284 L HA 0.240 4.866 4.340 0.478 0.000 0.229 284 L C 1.916 178.758 176.870 -0.046 0.000 1.179 284 L CA -0.795 54.036 54.840 -0.014 0.000 0.834 284 L CB 0.264 42.313 42.059 -0.016 0.000 1.515 284 L HN 0.103 nan 8.230 nan 0.000 0.512 285 K N -0.057 120.320 120.400 -0.038 0.000 2.020 285 K HA -0.200 4.406 4.320 0.478 0.000 0.212 285 K C 0.789 177.347 176.600 -0.069 0.000 1.050 285 K CA 1.914 58.176 56.287 -0.042 0.000 0.929 285 K CB -0.685 31.797 32.500 -0.030 0.000 0.714 285 K HN 0.519 nan 8.250 nan 0.000 0.443 286 D N 1.543 121.879 120.400 -0.106 0.000 2.324 286 D HA 0.106 5.032 4.640 0.478 0.000 0.235 286 D C 1.089 177.291 176.300 -0.164 0.000 1.095 286 D CA 0.840 54.763 54.000 -0.130 0.000 0.871 286 D CB 0.106 40.817 40.800 -0.148 0.000 0.906 286 D HN 0.502 nan 8.370 nan 0.000 0.522 287 G N 1.315 110.020 108.800 -0.159 0.000 2.614 287 G HA2 -0.406 3.841 3.960 0.478 0.000 0.303 287 G HA3 -0.406 3.841 3.960 0.478 0.000 0.303 287 G C 1.163 175.881 174.900 -0.303 0.000 1.270 287 G CA 0.386 45.381 45.100 -0.175 0.000 0.988 287 G HN 0.309 nan 8.290 nan 0.000 0.551 288 V N 1.422 121.168 119.914 -0.280 0.000 2.720 288 V HA -0.128 4.279 4.120 0.478 0.000 0.256 288 V C 2.551 178.421 176.094 -0.374 0.000 1.082 288 V CA 2.847 64.909 62.300 -0.397 0.000 1.101 288 V CB -0.734 30.966 31.823 -0.204 0.000 0.693 288 V HN 0.642 nan 8.190 nan 0.000 0.479 289 N N 0.820 119.343 118.700 -0.295 0.000 2.205 289 N HA -0.156 4.871 4.740 0.478 0.000 0.186 289 N C 1.444 176.788 175.510 -0.277 0.000 1.015 289 N CA 1.728 54.618 53.050 -0.266 0.000 0.862 289 N CB -0.490 37.882 38.487 -0.192 0.000 0.986 289 N HN 0.556 nan 8.380 nan 0.000 0.429 290 D N 0.326 120.485 120.400 -0.401 0.000 2.263 290 D HA -0.023 4.903 4.640 0.478 0.000 0.208 290 D C 1.915 177.915 176.300 -0.501 0.000 0.971 290 D CA 0.481 54.104 54.000 -0.629 0.000 0.867 290 D CB 0.117 40.254 40.800 -1.105 0.000 0.929 290 D HN 0.376 nan 8.370 nan 0.000 0.492 291 I N 0.260 120.645 120.570 -0.308 0.000 2.556 291 I HA -0.090 4.367 4.170 0.478 0.000 0.251 291 I C 2.164 178.348 176.117 0.111 0.000 1.105 291 I CA 0.419 61.731 61.300 0.020 0.000 1.436 291 I CB 0.064 38.010 38.000 -0.091 0.000 1.139 291 I HN -0.197 nan 8.210 nan 0.000 0.438 292 K N 0.889 121.167 120.400 -0.204 0.000 2.147 292 K HA -0.078 4.528 4.320 0.478 0.000 0.205 292 K C 1.180 177.872 176.600 0.153 0.000 1.049 292 K CA 1.047 57.155 56.287 -0.298 0.000 0.936 292 K CB -0.212 31.763 32.500 -0.874 0.000 0.722 292 K HN 0.260 nan 8.250 nan 0.000 0.446 293 N N 0.483 119.238 118.700 0.092 0.000 2.398 293 N HA -0.071 4.955 4.740 0.478 0.000 0.188 293 N C 0.116 175.771 175.510 0.242 0.000 1.122 293 N CA 0.259 53.398 53.050 0.149 0.000 0.866 293 N CB -0.077 38.429 38.487 0.031 0.000 0.970 293 N HN 0.256 nan 8.380 nan 0.000 0.462 294 H N 1.477 120.740 119.070 0.321 0.000 2.707 294 H HA 0.045 4.888 4.556 0.478 0.000 0.359 294 H C 0.649 176.194 175.328 0.362 0.000 1.113 294 H CA 0.442 56.719 56.048 0.382 0.000 1.422 294 H CB 1.243 31.319 29.762 0.523 0.000 1.443 294 H HN -0.170 nan 8.280 nan 0.000 0.591 295 K N 3.243 123.473 120.400 -0.282 0.000 2.074 295 K HA -0.209 4.397 4.320 0.478 0.000 0.209 295 K C 1.874 178.612 176.600 0.230 0.000 1.048 295 K CA 1.632 57.897 56.287 -0.037 0.000 0.926 295 K CB -0.394 32.014 32.500 -0.152 0.000 0.713 295 K HN 0.609 nan 8.250 nan 0.000 0.444 296 W N 0.129 121.604 121.300 0.292 0.000 2.341 296 W HA -0.129 4.814 4.660 0.472 0.000 0.283 296 W C 0.652 177.121 176.519 -0.084 0.000 1.215 296 W CA 1.241 58.610 57.345 0.040 0.000 1.211 296 W CB -0.086 29.296 29.460 -0.130 0.000 1.131 296 W HN -0.004 nan 8.180 nan 0.000 0.552 297 F N -0.144 119.966 119.950 0.267 0.000 2.660 297 F HA 0.299 5.111 4.527 0.475 0.000 0.302 297 F C 2.061 177.872 175.800 0.019 0.000 1.103 297 F CA 0.375 58.414 58.000 0.065 0.000 1.340 297 F CB -0.989 38.225 39.000 0.357 0.000 1.048 297 F HN -0.082 nan 8.300 nan 0.000 0.551 298 A N 0.060 122.982 122.820 0.170 0.000 1.986 298 A HA -0.249 4.358 4.320 0.478 0.000 0.220 298 A C 2.330 179.929 177.584 0.024 0.000 1.171 298 A CA 2.453 54.551 52.037 0.102 0.000 0.640 298 A CB -1.123 17.912 19.000 0.057 0.000 0.811 298 A HN 0.401 nan 8.150 nan 0.000 0.451 299 T N -3.789 110.734 114.554 -0.052 0.000 3.067 299 T HA 0.087 4.724 4.350 0.478 0.000 0.257 299 T C 0.762 175.377 174.700 -0.141 0.000 1.105 299 T CA 0.776 62.820 62.100 -0.093 0.000 1.104 299 T CB -0.632 68.157 68.868 -0.131 0.000 0.925 299 T HN 0.223 nan 8.240 nan 0.000 0.498 300 T N 3.753 118.188 114.554 -0.198 0.000 2.829 300 T HA 0.181 4.818 4.350 0.478 0.000 0.293 300 T C -0.414 174.009 174.700 -0.463 0.000 0.970 300 T CA -0.094 61.755 62.100 -0.419 0.000 1.168 300 T CB 0.538 68.955 68.868 -0.752 0.000 0.911 300 T HN 0.251 nan 8.240 nan 0.000 0.535 301 D N 2.294 122.499 120.400 -0.325 0.000 2.467 301 D HA 0.211 5.138 4.640 0.478 0.000 0.220 301 D C 0.373 176.591 176.300 -0.136 0.000 1.103 301 D CA -0.901 53.008 54.000 -0.151 0.000 0.886 301 D CB 0.254 41.026 40.800 -0.047 0.000 1.025 301 D HN 0.590 nan 8.370 nan 0.000 0.514 302 W N 2.808 124.131 121.300 0.039 0.000 2.321 302 W HA -0.168 4.769 4.660 0.462 0.000 0.306 302 W C 1.922 178.499 176.519 0.096 0.000 1.217 302 W CA 0.065 57.440 57.345 0.051 0.000 1.257 302 W CB -0.353 29.114 29.460 0.013 0.000 1.145 302 W HN 0.419 nan 8.180 nan 0.000 0.509 303 I N 0.597 121.334 120.570 0.278 0.000 2.179 303 I HA -0.278 4.178 4.170 0.478 0.000 0.242 303 I C 2.605 178.837 176.117 0.191 0.000 1.088 303 I CA 1.845 63.265 61.300 0.201 0.000 1.357 303 I CB -1.355 36.717 38.000 0.121 0.000 1.051 303 I HN -0.010 nan 8.210 nan 0.000 0.409 304 A N 0.306 123.203 122.820 0.128 0.000 1.908 304 A HA -0.202 4.405 4.320 0.478 0.000 0.218 304 A C 2.410 180.072 177.584 0.130 0.000 1.181 304 A CA 1.795 53.888 52.037 0.093 0.000 0.627 304 A CB -0.959 18.073 19.000 0.053 0.000 0.818 304 A HN 0.409 nan 8.150 nan 0.000 0.445 305 I N -2.098 118.573 120.570 0.168 0.000 2.252 305 I HA -0.232 4.225 4.170 0.478 0.000 0.245 305 I C 2.442 178.763 176.117 0.340 0.000 1.102 305 I CA 1.573 63.021 61.300 0.246 0.000 1.385 305 I CB -0.306 37.763 38.000 0.114 0.000 1.064 305 I HN 0.571 nan 8.210 nan 0.000 0.414 306 Y N 1.878 122.309 120.300 0.219 0.000 2.207 306 Y HA -0.285 4.555 4.550 0.484 0.000 0.287 306 Y C 2.341 178.185 175.900 -0.094 0.000 1.156 306 Y CA 1.666 59.835 58.100 0.115 0.000 1.182 306 Y CB -0.304 38.154 38.460 -0.003 0.000 0.979 306 Y HN 0.238 nan 8.280 nan 0.000 0.521 307 Q N 0.096 119.799 119.800 -0.162 0.000 2.451 307 Q HA 0.051 4.677 4.340 0.478 0.000 0.206 307 Q C 0.173 176.001 176.000 -0.287 0.000 0.947 307 Q CA 0.497 56.129 55.803 -0.286 0.000 0.937 307 Q CB 0.131 28.815 28.738 -0.089 0.000 1.025 307 Q HN 0.409 nan 8.270 nan 0.000 0.511 308 R N 0.524 120.877 120.500 -0.245 0.000 3.651 308 R HA -0.188 4.439 4.340 0.478 0.000 0.292 308 R C 0.522 176.733 176.300 -0.147 0.000 1.161 308 R CA 1.157 56.982 56.100 -0.459 0.000 0.787 308 R CB -1.638 28.207 30.300 -0.758 0.000 1.249 308 R HN 0.382 nan 8.270 nan 0.000 0.476 309 K N -0.943 119.457 120.400 -0.001 0.000 2.387 309 K HA 0.186 4.793 4.320 0.478 0.000 0.198 309 K C 0.472 177.123 176.600 0.085 0.000 1.022 309 K CA -0.137 56.164 56.287 0.023 0.000 1.128 309 K CB 0.768 33.266 32.500 -0.004 0.000 0.853 309 K HN -0.022 nan 8.250 nan 0.000 0.523 310 V N 3.011 123.049 119.914 0.206 0.000 2.904 310 V HA 0.027 4.434 4.120 0.478 0.000 0.305 310 V C -0.099 176.051 176.094 0.094 0.000 1.067 310 V CA -0.741 61.663 62.300 0.173 0.000 1.044 310 V CB 1.274 33.255 31.823 0.263 0.000 1.050 310 V HN 0.355 nan 8.190 nan 0.000 0.475 311 E N 2.451 122.598 120.200 -0.088 0.000 2.161 311 E HA 0.422 5.059 4.350 0.478 0.000 0.263 311 E C 0.016 176.291 176.600 -0.542 0.000 1.185 311 E CA -0.022 56.240 56.400 -0.229 0.000 0.938 311 E CB 0.049 29.612 29.700 -0.229 0.000 1.023 311 E HN 0.723 nan 8.360 nan 0.000 0.433 312 A N 5.860 128.358 122.820 -0.536 0.000 2.396 312 A HA 0.189 4.796 4.320 0.478 0.000 0.279 312 A C -0.964 176.181 177.584 -0.731 0.000 1.165 312 A CA -1.247 50.222 52.037 -0.947 0.000 0.824 312 A CB 0.160 18.873 19.000 -0.479 0.000 1.100 312 A HN 0.582 nan 8.150 nan 0.000 0.516 313 P HA -0.087 nan 4.420 nan 0.000 0.221 313 P C -0.038 176.997 177.300 -0.442 0.000 1.145 313 P CA 1.234 63.913 63.100 -0.700 0.000 0.795 313 P CB 0.021 31.111 31.700 -1.016 0.000 0.775 314 F N -0.247 119.372 119.950 -0.552 0.000 2.588 314 F HA 0.563 5.370 4.527 0.466 0.000 0.314 314 F C -1.796 173.883 175.800 -0.202 0.000 1.134 314 F CA -1.452 56.356 58.000 -0.319 0.000 0.961 314 F CB 1.242 40.079 39.000 -0.271 0.000 1.239 314 F HN -0.419 nan 8.300 nan 0.000 0.448 315 I N 7.828 127.852 120.570 -0.910 0.000 2.410 315 I HA 0.423 4.879 4.170 0.478 0.000 0.286 315 I C -2.223 173.259 176.117 -1.058 0.000 1.009 315 I CA -2.463 58.388 61.300 -0.749 0.000 1.111 315 I CB 1.856 39.645 38.000 -0.351 0.000 1.262 315 I HN 0.354 nan 8.210 nan 0.000 0.443 316 P HA 0.232 nan 4.420 nan 0.000 0.276 316 P C -0.844 176.336 177.300 -0.199 0.000 1.230 316 P CA -0.611 62.167 63.100 -0.536 0.000 0.776 316 P CB 1.211 32.808 31.700 -0.172 0.000 0.888 317 K N 2.962 123.330 120.400 -0.054 0.000 2.182 317 K HA 0.519 5.125 4.320 0.478 0.000 0.262 317 K C -0.878 175.842 176.600 0.201 0.000 0.957 317 K CA -0.825 55.500 56.287 0.063 0.000 0.842 317 K CB 0.251 32.759 32.500 0.013 0.000 1.099 317 K HN 0.430 nan 8.250 nan 0.000 0.438 318 F N 1.223 121.171 119.950 -0.002 0.000 2.495 318 F HA 0.596 5.420 4.527 0.496 0.000 0.327 318 F C -0.763 175.055 175.800 0.030 0.000 1.103 318 F CA -1.378 56.643 58.000 0.035 0.000 0.949 318 F CB 1.148 40.181 39.000 0.056 0.000 1.142 318 F HN 0.257 nan 8.300 nan 0.000 0.457 319 K N 4.027 124.281 120.400 -0.243 0.000 2.150 319 K HA 0.572 5.179 4.320 0.478 0.000 0.261 319 K C 0.312 176.609 176.600 -0.506 0.000 1.127 319 K CA 0.231 56.323 56.287 -0.325 0.000 0.989 319 K CB 0.194 32.621 32.500 -0.122 0.000 1.475 319 K HN 1.202 nan 8.250 nan 0.000 0.391 320 G N 3.561 111.864 108.800 -0.829 0.000 2.785 320 G HA2 -0.176 4.071 3.960 0.478 0.000 0.685 320 G HA3 -0.176 4.071 3.960 0.478 0.000 0.685 320 G C -2.554 171.997 174.900 -0.581 0.000 1.480 320 G CA -1.183 43.544 45.100 -0.621 0.000 0.915 320 G HN 0.382 nan 8.290 nan 0.000 0.576 321 P HA 0.320 nan 4.420 nan 0.000 0.267 321 P C 1.226 178.513 177.300 -0.023 0.000 1.200 321 P CA 1.734 64.955 63.100 0.202 0.000 0.772 321 P CB 0.678 32.472 31.700 0.156 0.000 0.855 322 G N 1.294 110.005 108.800 -0.148 0.000 2.212 322 G HA2 -0.257 3.989 3.960 0.478 0.000 0.266 322 G HA3 -0.257 3.989 3.960 0.478 0.000 0.266 322 G C 0.151 175.078 174.900 0.045 0.000 0.978 322 G CA 0.456 45.330 45.100 -0.378 0.000 0.632 322 G HN 0.741 nan 8.290 nan 0.000 0.537 323 D N 0.958 121.508 120.400 0.250 0.000 2.425 323 D HA 0.456 5.382 4.640 0.478 0.000 0.247 323 D C 1.457 178.024 176.300 0.446 0.000 1.147 323 D CA 1.001 55.173 54.000 0.286 0.000 0.879 323 D CB 0.724 41.673 40.800 0.248 0.000 1.179 323 D HN 0.427 nan 8.370 nan 0.000 0.456 324 T N -0.454 114.312 114.554 0.353 0.000 3.296 324 T HA 0.115 4.751 4.350 0.478 0.000 0.285 324 T C 1.270 176.236 174.700 0.443 0.000 1.014 324 T CA 0.106 62.494 62.100 0.480 0.000 0.920 324 T CB -0.471 68.574 68.868 0.296 0.000 1.143 324 T HN 0.233 nan 8.240 nan 0.000 0.522 325 S N 1.937 117.832 115.700 0.326 0.000 2.474 325 S HA -0.081 4.675 4.470 0.478 0.000 0.235 325 S C 1.526 176.240 174.600 0.191 0.000 0.997 325 S CA 0.301 58.637 58.200 0.227 0.000 0.949 325 S CB -0.605 62.695 63.200 0.167 0.000 0.766 325 S HN 0.651 nan 8.310 nan 0.000 0.517 326 N N 0.418 119.229 118.700 0.186 0.000 2.398 326 N HA 0.190 5.217 4.740 0.478 0.000 0.188 326 N C -0.846 174.523 175.510 -0.235 0.000 1.122 326 N CA 0.362 53.388 53.050 -0.039 0.000 0.866 326 N CB 0.056 38.478 38.487 -0.108 0.000 0.970 326 N HN 0.399 nan 8.380 nan 0.000 0.462 327 F N 0.893 120.938 119.950 0.158 0.000 2.507 327 F HA 0.301 5.108 4.527 0.467 0.000 0.327 327 F C 0.556 176.435 175.800 0.131 0.000 1.068 327 F CA -1.109 56.997 58.000 0.178 0.000 0.965 327 F CB 1.123 40.268 39.000 0.242 0.000 1.192 327 F HN -0.264 nan 8.300 nan 0.000 0.476 328 D N 0.872 121.459 120.400 0.312 0.000 2.329 328 D HA 0.157 5.083 4.640 0.478 0.000 0.246 328 D C -0.645 175.613 176.300 -0.071 0.000 1.111 328 D CA -0.096 53.928 54.000 0.041 0.000 0.941 328 D CB 0.618 41.350 40.800 -0.112 0.000 1.169 328 D HN 0.316 nan 8.370 nan 0.000 0.441 329 D N 0.741 121.028 120.400 -0.189 0.000 2.255 329 D HA 0.224 5.150 4.640 0.478 0.000 0.249 329 D C -0.447 175.621 176.300 -0.387 0.000 1.078 329 D CA 0.185 54.107 54.000 -0.129 0.000 0.896 329 D CB 0.751 41.523 40.800 -0.046 0.000 1.194 329 D HN 0.284 nan 8.370 nan 0.000 0.429 330 Y N -0.271 120.063 120.300 0.055 0.000 2.545 330 Y HA 0.150 4.986 4.550 0.476 0.000 0.348 330 Y C 0.306 176.225 175.900 0.032 0.000 1.002 330 Y CA -1.247 56.877 58.100 0.040 0.000 1.039 330 Y CB 1.299 39.779 38.460 0.034 0.000 1.271 330 Y HN 0.258 nan 8.280 nan 0.000 0.467 331 E N 0.940 121.243 120.200 0.171 0.000 2.414 331 E HA 0.098 4.734 4.350 0.478 0.000 0.263 331 E C -1.003 175.662 176.600 0.108 0.000 1.000 331 E CA -0.418 56.046 56.400 0.106 0.000 0.914 331 E CB 0.581 30.329 29.700 0.080 0.000 0.948 331 E HN 0.286 nan 8.360 nan 0.000 0.444 332 E N 3.211 123.459 120.200 0.080 0.000 2.052 332 E HA 0.097 4.734 4.350 0.478 0.000 0.283 332 E C -0.767 175.863 176.600 0.051 0.000 1.071 332 E CA -0.228 56.212 56.400 0.067 0.000 0.851 332 E CB 0.709 30.445 29.700 0.060 0.000 1.066 332 E HN 0.476 nan 8.360 nan 0.000 0.396 333 E N 2.275 122.501 120.200 0.042 0.000 2.313 333 E HA 0.076 4.713 4.350 0.478 0.000 0.276 333 E C -0.219 176.400 176.600 0.032 0.000 1.031 333 E CA -0.317 56.102 56.400 0.032 0.000 0.857 333 E CB 0.770 30.482 29.700 0.020 0.000 1.040 333 E HN 0.160 nan 8.360 nan 0.000 0.408 334 E N 2.356 122.575 120.200 0.032 0.000 2.331 334 E HA 0.163 4.799 4.350 0.478 0.000 0.272 334 E C 0.127 176.751 176.600 0.039 0.000 1.036 334 E CA -0.524 55.898 56.400 0.037 0.000 0.864 334 E CB 0.747 30.468 29.700 0.035 0.000 1.035 334 E HN 0.362 nan 8.360 nan 0.000 0.408 335 I N 3.430 124.031 120.570 0.052 0.000 2.452 335 I HA 0.065 4.522 4.170 0.478 0.000 0.287 335 I C 0.897 177.051 176.117 0.062 0.000 1.079 335 I CA 0.040 61.380 61.300 0.065 0.000 1.387 335 I CB -0.232 37.830 38.000 0.104 0.000 1.404 335 I HN 0.275 nan 8.210 nan 0.000 0.522 336 R N 5.619 126.151 120.500 0.052 0.000 2.637 336 R HA 0.900 5.527 4.340 0.478 0.000 0.291 336 R C -1.148 175.185 176.300 0.054 0.000 0.963 336 R CA -0.759 55.369 56.100 0.046 0.000 0.901 336 R CB 1.994 32.312 30.300 0.030 0.000 1.160 336 R HN 0.289 nan 8.270 nan 0.000 0.457 340 N N 3.240 121.956 118.700 0.026 0.000 2.399 340 N HA 0.249 5.275 4.740 0.478 0.000 0.295 340 N C -0.585 174.944 175.510 0.030 0.000 1.048 340 N CA -0.374 52.692 53.050 0.026 0.000 0.886 340 N CB 2.150 40.650 38.487 0.022 0.000 1.185 340 N HN 0.193 nan 8.380 nan 0.000 0.487 341 E N 1.443 121.664 120.200 0.035 0.000 2.452 341 E HA -0.085 4.552 4.350 0.478 0.000 0.261 341 E C 0.222 176.844 176.600 0.037 0.000 0.987 341 E CA 0.054 56.479 56.400 0.041 0.000 0.926 341 E CB 0.584 30.312 29.700 0.047 0.000 0.934 341 E HN 0.277 nan 8.360 nan 0.000 0.452 342 K N 2.877 123.298 120.400 0.036 0.000 2.172 342 K HA 0.115 4.721 4.320 0.478 0.000 0.203 342 K C 0.447 177.082 176.600 0.058 0.000 1.040 342 K CA 0.597 56.906 56.287 0.036 0.000 0.974 342 K CB 0.170 32.681 32.500 0.018 0.000 0.857 342 K HN 0.497 nan 8.250 nan 0.000 0.464 343 C N 1.359 120.719 119.300 0.101 0.000 3.290 343 C HA 0.367 5.113 4.460 0.478 0.000 0.206 343 C C 1.695 176.782 174.990 0.163 0.000 1.639 343 C CA -1.140 57.964 59.018 0.144 0.000 1.408 343 C CB -0.325 27.570 27.740 0.260 0.000 2.197 343 C HN 0.553 nan 8.230 nan 0.000 0.508 344 G N 2.844 111.703 108.800 0.098 0.000 2.599 344 G HA2 -0.297 3.950 3.960 0.478 0.000 0.219 344 G HA3 -0.297 3.950 3.960 0.478 0.000 0.219 344 G C 1.804 176.744 174.900 0.065 0.000 1.193 344 G CA 1.385 46.538 45.100 0.087 0.000 0.778 344 G HN 0.614 nan 8.290 nan 0.000 0.589 345 K N 0.726 121.135 120.400 0.015 0.000 2.155 345 K HA 0.026 4.632 4.320 0.478 0.000 0.203 345 K C 2.063 178.612 176.600 -0.085 0.000 1.052 345 K CA 1.439 57.713 56.287 -0.021 0.000 0.948 345 K CB -0.387 32.095 32.500 -0.031 0.000 0.728 345 K HN 0.314 nan 8.250 nan 0.000 0.448 346 E N 0.584 120.684 120.200 -0.166 0.000 2.077 346 E HA -0.066 4.570 4.350 0.478 0.000 0.193 346 E C 0.717 176.977 176.600 -0.566 0.000 0.989 346 E CA 1.131 57.274 56.400 -0.428 0.000 0.800 346 E CB -0.219 29.089 29.700 -0.653 0.000 0.746 346 E HN 0.347 nan 8.360 nan 0.000 0.452 347 F N 0.012 119.958 119.950 -0.007 0.000 2.750 347 F HA 0.201 5.014 4.527 0.477 0.000 0.297 347 F C 1.488 177.333 175.800 0.076 0.000 1.138 347 F CA -0.216 57.801 58.000 0.028 0.000 1.346 347 F CB 0.037 39.016 39.000 -0.035 0.000 0.965 347 F HN -0.071 nan 8.300 nan 0.000 0.514 348 S N -0.357 115.421 115.700 0.131 0.000 2.419 348 S HA -0.248 4.508 4.470 0.478 0.000 0.233 348 S C 1.764 176.429 174.600 0.109 0.000 1.016 348 S CA 1.375 59.642 58.200 0.112 0.000 0.974 348 S CB -0.506 62.724 63.200 0.051 0.000 0.786 348 S HN 0.701 nan 8.310 nan 0.000 0.492 349 E N -0.027 120.232 120.200 0.098 0.000 2.435 349 E HA 0.078 4.715 4.350 0.478 0.000 0.195 349 E C 0.610 177.252 176.600 0.070 0.000 1.029 349 E CA -0.457 55.973 56.400 0.049 0.000 0.865 349 E CB -0.234 29.461 29.700 -0.007 0.000 0.833 349 E HN 0.522 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.989 119.950 0.064 0.000 2.286 350 F HA 0.000 4.813 4.527 0.476 0.000 0.279 350 F CA 0.000 58.037 58.000 0.062 0.000 1.383 350 F CB 0.000 39.061 39.000 0.101 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574