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 2erz_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWETPS QNTAQLDQFD RIKTLGTGSF GRVMLVKHKE DATA SEQUENCE SGNHYAMKIL 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 KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFTEF 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 0.000 176.173 176.094 0.131 0.000 1.182 15 V CA 0.000 62.344 62.300 0.073 0.000 1.235 15 V CB 0.000 31.835 31.823 0.020 0.000 1.184 16 K N 1.105 121.545 120.400 0.068 0.000 2.127 16 K HA -0.241 4.362 4.320 0.473 0.000 0.208 16 K C 1.799 178.435 176.600 0.060 0.000 1.047 16 K CA 2.328 58.646 56.287 0.051 0.000 0.927 16 K CB -0.241 32.273 32.500 0.023 0.000 0.716 16 K HN 0.709 nan 8.250 nan 0.000 0.450 17 E N -0.177 120.069 120.200 0.076 0.000 2.028 17 E HA -0.174 4.459 4.350 0.473 0.000 0.191 17 E C 1.957 178.620 176.600 0.104 0.000 0.988 17 E CA 0.910 57.354 56.400 0.074 0.000 0.799 17 E CB -0.354 29.391 29.700 0.074 0.000 0.755 17 E HN 0.194 nan 8.360 nan 0.000 0.447 18 F N 2.071 122.024 119.950 0.005 0.000 2.025 18 F HA -0.280 4.525 4.527 0.464 0.000 0.297 18 F C 2.031 177.866 175.800 0.057 0.000 1.132 18 F CA 1.324 59.339 58.000 0.024 0.000 1.191 18 F CB -0.499 38.497 39.000 -0.006 0.000 0.963 18 F HN -0.079 nan 8.300 nan 0.000 0.481 19 L N 0.946 122.172 121.223 0.005 0.000 2.034 19 L HA -0.297 4.327 4.340 0.473 0.000 0.217 19 L C 2.792 179.566 176.870 -0.161 0.000 1.077 19 L CA 2.154 56.926 54.840 -0.114 0.000 0.769 19 L CB -2.084 39.984 42.059 0.015 0.000 0.890 19 L HN 0.361 nan 8.230 nan 0.000 0.435 20 A N -0.947 121.824 122.820 -0.082 0.000 1.903 20 A HA -0.291 4.312 4.320 0.473 0.000 0.219 20 A C 2.369 179.907 177.584 -0.077 0.000 1.191 20 A CA 2.277 54.277 52.037 -0.061 0.000 0.638 20 A CB -0.479 18.507 19.000 -0.022 0.000 0.823 20 A HN 0.487 nan 8.150 nan 0.000 0.451 21 K N -0.697 119.638 120.400 -0.109 0.000 2.062 21 K HA 0.084 4.687 4.320 0.473 0.000 0.205 21 K C 2.357 178.888 176.600 -0.115 0.000 1.051 21 K CA 0.888 57.120 56.287 -0.092 0.000 0.941 21 K CB -0.316 32.138 32.500 -0.077 0.000 0.719 21 K HN 0.426 nan 8.250 nan 0.000 0.440 22 A N 2.123 124.792 122.820 -0.251 0.000 1.940 22 A HA -0.239 4.365 4.320 0.473 0.000 0.219 22 A C 2.073 179.635 177.584 -0.037 0.000 1.176 22 A CA 1.736 53.676 52.037 -0.162 0.000 0.631 22 A CB -0.383 18.456 19.000 -0.267 0.000 0.814 22 A HN 0.219 nan 8.150 nan 0.000 0.446 23 K N 0.048 120.398 120.400 -0.084 0.000 2.097 23 K HA -0.206 4.398 4.320 0.473 0.000 0.205 23 K C 2.073 178.721 176.600 0.080 0.000 1.050 23 K CA 1.616 57.892 56.287 -0.018 0.000 0.938 23 K CB -0.164 32.296 32.500 -0.066 0.000 0.718 23 K HN 0.780 nan 8.250 nan 0.000 0.442 24 E N 0.160 120.382 120.200 0.036 0.000 2.150 24 E HA -0.206 4.428 4.350 0.473 0.000 0.193 24 E C 1.031 177.671 176.600 0.067 0.000 0.985 24 E CA 1.511 57.939 56.400 0.046 0.000 0.814 24 E CB -0.054 29.658 29.700 0.021 0.000 0.752 24 E HN 0.259 nan 8.360 nan 0.000 0.466 25 D N 0.403 120.852 120.400 0.081 0.000 2.123 25 D HA -0.120 4.804 4.640 0.473 0.000 0.200 25 D C 1.674 178.055 176.300 0.136 0.000 0.976 25 D CA 0.828 54.885 54.000 0.095 0.000 0.831 25 D CB -0.460 40.401 40.800 0.101 0.000 0.974 25 D HN 0.245 nan 8.370 nan 0.000 0.469 26 F N 1.820 121.795 119.950 0.042 0.000 2.095 26 F HA -0.135 4.676 4.527 0.473 0.000 0.298 26 F C 2.122 177.992 175.800 0.116 0.000 1.104 26 F CA 1.196 59.236 58.000 0.068 0.000 1.232 26 F CB -0.420 38.576 39.000 -0.006 0.000 0.987 26 F HN -0.147 nan 8.300 nan 0.000 0.475 27 L N 0.200 121.437 121.223 0.023 0.000 2.127 27 L HA -0.242 4.382 4.340 0.473 0.000 0.211 27 L C 2.424 179.292 176.870 -0.002 0.000 1.089 27 L CA 1.546 56.379 54.840 -0.012 0.000 0.757 27 L CB -0.724 41.389 42.059 0.090 0.000 0.899 27 L HN 0.160 nan 8.230 nan 0.000 0.434 28 K N 0.215 120.613 120.400 -0.004 0.000 2.057 28 K HA -0.171 4.433 4.320 0.473 0.000 0.207 28 K C 2.105 178.676 176.600 -0.048 0.000 1.049 28 K CA 1.297 57.577 56.287 -0.011 0.000 0.931 28 K CB -0.040 32.462 32.500 0.003 0.000 0.714 28 K HN 0.313 nan 8.250 nan 0.000 0.440 29 K N -0.009 120.346 120.400 -0.074 0.000 2.137 29 K HA -0.100 4.503 4.320 0.473 0.000 0.202 29 K C 1.902 178.409 176.600 -0.156 0.000 1.052 29 K CA 0.768 56.996 56.287 -0.098 0.000 0.961 29 K CB -0.123 32.337 32.500 -0.066 0.000 0.741 29 K HN 0.339 nan 8.250 nan 0.000 0.452 30 W N 2.703 123.729 121.300 -0.458 0.000 2.335 30 W HA -0.246 4.697 4.660 0.470 0.000 0.311 30 W C 1.288 177.658 176.519 -0.248 0.000 1.213 30 W CA 1.691 58.743 57.345 -0.489 0.000 1.274 30 W CB 0.050 29.014 29.460 -0.827 0.000 1.148 30 W HN 0.063 nan 8.180 nan 0.000 0.498 31 E N -0.201 119.876 120.200 -0.205 0.000 2.106 31 E HA -0.082 4.551 4.350 0.473 0.000 0.192 31 E C 0.464 176.923 176.600 -0.235 0.000 0.984 31 E CA 1.370 57.636 56.400 -0.224 0.000 0.806 31 E CB -0.297 29.380 29.700 -0.038 0.000 0.750 31 E HN -0.080 nan 8.360 nan 0.000 0.458 32 T N 2.745 117.190 114.554 -0.182 0.000 3.317 32 T HA 0.265 4.899 4.350 0.473 0.000 0.361 32 T C -2.658 171.953 174.700 -0.148 0.000 1.499 32 T CA -1.323 60.689 62.100 -0.147 0.000 1.529 32 T CB 1.397 70.212 68.868 -0.088 0.000 0.997 32 T HN 0.036 nan 8.240 nan 0.000 0.624 33 P HA 0.226 nan 4.420 nan 0.000 0.272 33 P C 0.039 177.267 177.300 -0.119 0.000 1.230 33 P CA -0.273 62.727 63.100 -0.167 0.000 0.788 33 P CB 0.770 32.337 31.700 -0.221 0.000 0.949 34 S N 0.559 116.200 115.700 -0.099 0.000 2.672 34 S HA 0.567 5.320 4.470 0.473 0.000 0.276 34 S C -0.257 174.303 174.600 -0.067 0.000 1.207 34 S CA -0.489 57.673 58.200 -0.063 0.000 1.002 34 S CB 1.041 64.216 63.200 -0.042 0.000 0.998 34 S HN 0.685 nan 8.310 nan 0.000 0.542 35 Q N -0.111 119.679 119.800 -0.016 0.000 2.578 35 Q HA 0.414 5.038 4.340 0.473 0.000 0.284 35 Q C -1.253 174.800 176.000 0.089 0.000 0.960 35 Q CA -1.012 54.800 55.803 0.015 0.000 0.809 35 Q CB 0.376 29.114 28.738 -0.001 0.000 1.462 35 Q HN 0.677 nan 8.270 nan 0.000 0.392 36 N N 0.281 119.082 118.700 0.168 0.000 2.642 36 N HA -0.178 4.845 4.740 0.473 0.000 0.269 36 N C -0.406 175.204 175.510 0.168 0.000 1.073 36 N CA 1.387 54.561 53.050 0.207 0.000 0.748 36 N CB -0.701 37.872 38.487 0.143 0.000 0.894 36 N HN 0.819 nan 8.380 nan 0.000 0.548 37 T N -1.619 113.079 114.554 0.240 0.000 3.176 37 T HA 0.714 5.347 4.350 0.473 0.000 0.263 37 T C 0.450 175.311 174.700 0.268 0.000 1.021 37 T CA 0.272 62.515 62.100 0.239 0.000 0.905 37 T CB 0.400 69.426 68.868 0.263 0.000 1.057 37 T HN 0.768 nan 8.240 nan 0.000 0.558 38 A N 0.579 123.478 122.820 0.131 0.000 2.456 38 A HA 0.690 5.294 4.320 0.473 0.000 0.294 38 A C -1.973 175.199 177.584 -0.687 0.000 1.057 38 A CA -1.151 50.787 52.037 -0.165 0.000 0.623 38 A CB 0.900 19.858 19.000 -0.070 0.000 1.338 38 A HN 0.300 nan 8.150 nan 0.000 0.464 39 Q N -0.704 118.558 119.800 -0.896 0.000 2.456 39 Q HA 0.479 5.103 4.340 0.473 0.000 0.283 39 Q C 0.293 175.735 176.000 -0.930 0.000 1.084 39 Q CA -1.009 54.151 55.803 -1.071 0.000 0.801 39 Q CB 2.045 30.495 28.738 -0.481 0.000 1.434 39 Q HN 0.739 nan 8.270 nan 0.000 0.419 40 L N 1.933 122.746 121.223 -0.684 0.000 2.083 40 L HA -0.175 4.448 4.340 0.473 0.000 0.209 40 L C 1.493 178.383 176.870 0.034 0.000 1.083 40 L CA 2.453 57.208 54.840 -0.142 0.000 0.752 40 L CB -0.356 41.630 42.059 -0.122 0.000 0.899 40 L HN 0.837 nan 8.230 nan 0.000 0.433 41 D N -1.580 118.764 120.400 -0.093 0.000 2.378 41 D HA -0.194 4.730 4.640 0.473 0.000 0.227 41 D C 1.546 177.759 176.300 -0.144 0.000 1.012 41 D CA 0.677 54.630 54.000 -0.078 0.000 0.905 41 D CB -0.497 40.244 40.800 -0.099 0.000 0.895 41 D HN 0.545 nan 8.370 nan 0.000 0.532 42 Q N -0.969 118.680 119.800 -0.253 0.000 2.365 42 Q HA 0.208 4.832 4.340 0.473 0.000 0.203 42 Q C -0.605 174.967 176.000 -0.713 0.000 0.929 42 Q CA 0.127 55.596 55.803 -0.556 0.000 0.948 42 Q CB 0.162 28.438 28.738 -0.770 0.000 1.043 42 Q HN 0.282 nan 8.270 nan 0.000 0.505 43 F N -0.493 119.415 119.950 -0.070 0.000 2.603 43 F HA 0.371 5.181 4.527 0.472 0.000 0.317 43 F C -0.315 175.484 175.800 -0.001 0.000 1.066 43 F CA -1.403 56.602 58.000 0.009 0.000 0.941 43 F CB 1.587 40.635 39.000 0.081 0.000 1.291 43 F HN -0.240 nan 8.300 nan 0.000 0.472 44 D N 1.435 121.971 120.400 0.227 0.000 2.344 44 D HA 0.145 5.068 4.640 0.473 0.000 0.239 44 D C -0.420 175.960 176.300 0.133 0.000 1.064 44 D CA -0.505 53.570 54.000 0.126 0.000 0.829 44 D CB 1.796 42.636 40.800 0.067 0.000 1.129 44 D HN 0.312 nan 8.370 nan 0.000 0.506 45 R N 4.073 124.634 120.500 0.102 0.000 2.351 45 R HA 0.071 4.695 4.340 0.473 0.000 0.318 45 R C 0.279 176.615 176.300 0.059 0.000 1.055 45 R CA -0.130 56.016 56.100 0.077 0.000 0.968 45 R CB 0.270 30.609 30.300 0.066 0.000 0.974 45 R HN 0.411 nan 8.270 nan 0.000 0.439 46 I N 2.550 123.149 120.570 0.048 0.000 2.900 46 I HA 0.189 4.643 4.170 0.473 0.000 0.251 46 I C 0.656 176.782 176.117 0.015 0.000 1.102 46 I CA 0.738 62.058 61.300 0.035 0.000 1.457 46 I CB -0.563 37.457 38.000 0.033 0.000 1.285 46 I HN 0.562 nan 8.210 nan 0.000 0.459 47 K N -0.172 120.223 120.400 -0.008 0.000 2.625 47 K HA 0.282 4.886 4.320 0.473 0.000 0.284 47 K C -1.215 175.369 176.600 -0.026 0.000 0.984 47 K CA -0.393 55.893 56.287 -0.002 0.000 0.865 47 K CB 1.895 34.398 32.500 0.005 0.000 1.468 47 K HN -0.136 nan 8.250 nan 0.000 0.407 48 T N 3.379 117.935 114.554 0.003 0.000 2.794 48 T HA 0.253 4.886 4.350 0.473 0.000 0.296 48 T C 1.080 175.742 174.700 -0.062 0.000 0.949 48 T CA -0.207 61.863 62.100 -0.051 0.000 1.101 48 T CB 0.419 69.269 68.868 -0.029 0.000 0.905 48 T HN 0.427 nan 8.240 nan 0.000 0.516 49 L N 2.288 123.401 121.223 -0.183 0.000 2.513 49 L HA 0.408 5.032 4.340 0.473 0.000 0.222 49 L C 1.333 178.087 176.870 -0.193 0.000 1.096 49 L CA -0.056 54.652 54.840 -0.220 0.000 0.857 49 L CB 0.135 41.937 42.059 -0.428 0.000 1.026 49 L HN 0.790 nan 8.230 nan 0.000 0.469 50 G N -1.574 106.914 108.800 -0.520 0.000 2.451 50 G HA2 0.410 4.653 3.960 0.473 0.000 0.292 50 G HA3 0.410 4.653 3.960 0.473 0.000 0.292 50 G C -1.690 172.774 174.900 -0.727 0.000 1.427 50 G CA -0.260 44.418 45.100 -0.704 0.000 0.792 50 G HN -0.304 nan 8.290 nan 0.000 0.498 51 T N -1.459 112.787 114.554 -0.514 0.000 2.903 51 T HA 0.802 5.435 4.350 0.473 0.000 0.299 51 T C 0.328 174.943 174.700 -0.142 0.000 1.093 51 T CA 0.557 62.489 62.100 -0.281 0.000 1.002 51 T CB 1.591 70.353 68.868 -0.175 0.000 1.127 51 T HN 1.472 nan 8.240 nan 0.000 0.488 52 G N 0.500 109.221 108.800 -0.133 0.000 3.222 52 G HA2 0.503 4.747 3.960 0.473 0.000 0.263 52 G HA3 0.503 4.747 3.960 0.473 0.000 0.263 52 G C 0.793 175.563 174.900 -0.217 0.000 1.312 52 G CA 0.072 45.080 45.100 -0.154 0.000 0.934 52 G HN 0.721 nan 8.290 nan 0.000 0.577 53 S N -0.745 114.706 115.700 -0.416 0.000 2.441 53 S HA 0.111 4.864 4.470 0.473 0.000 0.224 53 S C 1.567 175.858 174.600 -0.515 0.000 1.043 53 S CA 0.676 58.551 58.200 -0.543 0.000 0.948 53 S CB -0.185 62.525 63.200 -0.816 0.000 0.810 53 S HN 0.313 nan 8.310 nan 0.000 0.504 54 F N 2.123 122.046 119.950 -0.045 0.000 2.746 54 F HA 0.570 5.379 4.527 0.470 0.000 0.297 54 F C 1.382 177.116 175.800 -0.109 0.000 1.113 54 F CA -0.237 57.719 58.000 -0.073 0.000 1.367 54 F CB -0.144 38.803 39.000 -0.089 0.000 1.111 54 F HN 0.437 nan 8.300 nan 0.000 0.590 55 G N 0.153 108.948 108.800 -0.008 0.000 2.322 55 G HA2 0.429 4.672 3.960 0.473 0.000 0.295 55 G HA3 0.429 4.672 3.960 0.473 0.000 0.295 55 G C -1.613 173.235 174.900 -0.086 0.000 1.369 55 G CA -1.277 43.789 45.100 -0.056 0.000 0.821 55 G HN 0.061 nan 8.290 nan 0.000 0.536 56 R N -0.502 119.940 120.500 -0.097 0.000 2.720 56 R HA 0.770 5.394 4.340 0.473 0.000 0.272 56 R C -1.097 175.134 176.300 -0.115 0.000 0.991 56 R CA -0.865 55.159 56.100 -0.126 0.000 1.010 56 R CB 1.182 31.407 30.300 -0.125 0.000 1.141 56 R HN 0.506 nan 8.270 nan 0.000 0.494 57 V N 3.668 123.498 119.914 -0.140 0.000 2.370 57 V HA 0.390 4.793 4.120 0.473 0.000 0.279 57 V C 0.335 176.360 176.094 -0.116 0.000 1.029 57 V CA -0.445 61.794 62.300 -0.100 0.000 0.870 57 V CB 1.184 32.961 31.823 -0.077 0.000 0.984 57 V HN 0.659 nan 8.190 nan 0.000 0.451 58 M N 5.165 124.721 119.600 -0.075 0.000 2.456 58 M HA 0.483 5.247 4.480 0.473 0.000 0.324 58 M C -0.626 175.631 176.300 -0.072 0.000 1.124 58 M CA -0.674 54.583 55.300 -0.072 0.000 0.959 58 M CB 2.312 34.892 32.600 -0.033 0.000 1.692 58 M HN 0.421 nan 8.290 nan 0.000 0.444 59 L N 3.406 124.553 121.223 -0.126 0.000 2.410 59 L HA 0.445 5.068 4.340 0.473 0.000 0.273 59 L C -1.078 175.762 176.870 -0.050 0.000 1.144 59 L CA 0.004 54.721 54.840 -0.204 0.000 0.863 59 L CB 0.818 42.661 42.059 -0.360 0.000 1.140 59 L HN 0.564 nan 8.230 nan 0.000 0.463 60 V N 5.945 125.885 119.914 0.045 0.000 3.102 60 V HA 0.514 4.917 4.120 0.473 0.000 0.312 60 V C -0.989 175.251 176.094 0.244 0.000 1.135 60 V CA -0.840 61.549 62.300 0.148 0.000 1.022 60 V CB 2.710 34.603 31.823 0.117 0.000 1.056 60 V HN 0.845 nan 8.190 nan 0.000 0.436 61 K N 2.048 122.594 120.400 0.243 0.000 2.463 61 K HA 0.434 5.038 4.320 0.473 0.000 0.255 61 K C -1.281 175.473 176.600 0.256 0.000 0.942 61 K CA -0.704 55.645 56.287 0.103 0.000 0.814 61 K CB 0.973 33.416 32.500 -0.095 0.000 1.122 61 K HN 0.895 nan 8.250 nan 0.000 0.425 62 H N 4.511 123.682 119.070 0.168 0.000 3.157 62 H HA 0.093 4.934 4.556 0.475 0.000 0.260 62 H C 0.490 175.757 175.328 -0.101 0.000 1.232 62 H CA 0.561 56.629 56.048 0.034 0.000 1.488 62 H CB 0.562 30.489 29.762 0.276 0.000 1.548 62 H HN 0.617 nan 8.280 nan 0.000 0.487 63 K N 2.961 123.161 120.400 -0.333 0.000 2.077 63 K HA -0.267 4.337 4.320 0.473 0.000 0.213 63 K C 1.349 177.752 176.600 -0.328 0.000 1.051 63 K CA 2.180 58.293 56.287 -0.291 0.000 0.929 63 K CB 0.164 32.501 32.500 -0.272 0.000 0.715 63 K HN 0.569 nan 8.250 nan 0.000 0.451 64 E N 0.506 120.368 120.200 -0.564 0.000 2.031 64 E HA -0.143 4.490 4.350 0.473 0.000 0.193 64 E C 2.164 178.666 176.600 -0.164 0.000 0.994 64 E CA 1.880 58.058 56.400 -0.371 0.000 0.800 64 E CB -0.292 29.146 29.700 -0.438 0.000 0.752 64 E HN 0.389 nan 8.360 nan 0.000 0.447 65 S N -1.213 114.462 115.700 -0.043 0.000 2.470 65 S HA 0.166 4.920 4.470 0.473 0.000 0.225 65 S C 1.790 176.426 174.600 0.059 0.000 1.006 65 S CA 0.468 58.755 58.200 0.145 0.000 0.934 65 S CB 0.045 63.489 63.200 0.407 0.000 0.778 65 S HN 0.419 nan 8.310 nan 0.000 0.517 66 G N 1.574 110.371 108.800 -0.004 0.000 2.148 66 G HA2 -0.232 4.011 3.960 0.473 0.000 0.254 66 G HA3 -0.232 4.011 3.960 0.473 0.000 0.254 66 G C -0.158 174.669 174.900 -0.121 0.000 0.981 66 G CA 0.098 45.157 45.100 -0.069 0.000 0.670 66 G HN 0.540 nan 8.290 nan 0.000 0.528 67 N N 0.318 118.979 118.700 -0.065 0.000 2.515 67 N HA 0.369 5.393 4.740 0.473 0.000 0.279 67 N C -0.303 174.941 175.510 -0.443 0.000 1.164 67 N CA -0.243 52.677 53.050 -0.217 0.000 0.982 67 N CB 0.497 38.857 38.487 -0.212 0.000 1.170 67 N HN 0.255 nan 8.380 nan 0.000 0.474 68 H N 1.244 120.134 119.070 -0.300 0.000 2.473 68 H HA 0.337 5.175 4.556 0.471 0.000 0.327 68 H C -0.650 174.456 175.328 -0.371 0.000 1.105 68 H CA 0.223 56.139 56.048 -0.220 0.000 1.280 68 H CB 0.759 30.485 29.762 -0.061 0.000 1.450 68 H HN 0.454 nan 8.280 nan 0.000 0.492 69 Y N -0.616 119.863 120.300 0.299 0.000 2.581 69 Y HA 0.445 5.275 4.550 0.465 0.000 0.345 69 Y C -0.201 175.790 175.900 0.151 0.000 1.036 69 Y CA -1.156 57.102 58.100 0.263 0.000 1.042 69 Y CB 1.563 40.189 38.460 0.277 0.000 1.289 69 Y HN 0.664 nan 8.280 nan 0.000 0.471 70 A N 3.100 126.132 122.820 0.353 0.000 2.253 70 A HA 0.589 5.192 4.320 0.473 0.000 0.316 70 A C -0.617 177.038 177.584 0.118 0.000 1.327 70 A CA -0.571 51.581 52.037 0.191 0.000 0.917 70 A CB -0.012 19.125 19.000 0.228 0.000 1.162 70 A HN 0.792 nan 8.150 nan 0.000 0.535 71 M N 3.807 123.430 119.600 0.038 0.000 2.080 71 M HA 0.306 5.070 4.480 0.473 0.000 0.350 71 M C -0.183 176.102 176.300 -0.026 0.000 1.173 71 M CA -0.296 54.989 55.300 -0.025 0.000 1.052 71 M CB 0.491 33.032 32.600 -0.097 0.000 1.577 71 M HN 0.636 nan 8.290 nan 0.000 0.455 72 K N 6.509 126.892 120.400 -0.029 0.000 2.248 72 K HA 0.470 5.074 4.320 0.473 0.000 0.281 72 K C -1.418 175.108 176.600 -0.125 0.000 1.054 72 K CA -0.359 55.898 56.287 -0.049 0.000 0.903 72 K CB 0.630 33.123 32.500 -0.011 0.000 1.077 72 K HN 0.753 nan 8.250 nan 0.000 0.474 73 I N 5.417 125.888 120.570 -0.164 0.000 2.412 73 I HA 0.280 4.733 4.170 0.473 0.000 0.296 73 I C -0.942 174.999 176.117 -0.294 0.000 0.987 73 I CA -1.190 59.909 61.300 -0.335 0.000 1.180 73 I CB 1.335 39.175 38.000 -0.267 0.000 1.340 73 I HN 0.412 nan 8.210 nan 0.000 0.455 74 L N 5.318 126.280 121.223 -0.434 0.000 2.376 74 L HA 0.340 4.964 4.340 0.473 0.000 0.275 74 L C -0.166 176.478 176.870 -0.377 0.000 0.987 74 L CA -0.364 54.291 54.840 -0.308 0.000 0.828 74 L CB 1.453 43.309 42.059 -0.337 0.000 1.249 74 L HN 0.476 nan 8.230 nan 0.000 0.409 75 D N 3.168 123.443 120.400 -0.208 0.000 2.346 75 D HA 0.041 4.964 4.640 0.473 0.000 0.260 75 D C 0.868 177.030 176.300 -0.229 0.000 1.252 75 D CA 0.134 54.021 54.000 -0.189 0.000 0.895 75 D CB 1.092 41.849 40.800 -0.071 0.000 1.097 75 D HN 0.494 nan 8.370 nan 0.000 0.489 76 K N 2.616 122.818 120.400 -0.330 0.000 2.074 76 K HA -0.219 4.385 4.320 0.473 0.000 0.209 76 K C 1.936 178.504 176.600 -0.052 0.000 1.048 76 K CA 1.383 57.443 56.287 -0.379 0.000 0.926 76 K CB 0.155 32.419 32.500 -0.394 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.444 77 Q N 0.578 120.366 119.800 -0.020 0.000 2.079 77 Q HA -0.142 4.482 4.340 0.473 0.000 0.200 77 Q C 1.925 177.954 176.000 0.048 0.000 0.974 77 Q CA 1.384 57.208 55.803 0.035 0.000 0.840 77 Q CB 0.014 28.765 28.738 0.021 0.000 0.898 77 Q HN 0.257 nan 8.270 nan 0.000 0.430 78 K N 0.001 120.428 120.400 0.045 0.000 2.097 78 K HA -0.092 4.512 4.320 0.473 0.000 0.205 78 K C 2.064 178.750 176.600 0.143 0.000 1.050 78 K CA 1.120 57.477 56.287 0.116 0.000 0.938 78 K CB -0.034 32.560 32.500 0.156 0.000 0.718 78 K HN 0.012 nan 8.250 nan 0.000 0.442 79 V N 1.090 121.001 119.914 -0.004 0.000 2.407 79 V HA -0.211 4.193 4.120 0.473 0.000 0.248 79 V C 2.202 178.277 176.094 -0.032 0.000 1.055 79 V CA 1.454 63.614 62.300 -0.234 0.000 1.049 79 V CB -0.257 31.381 31.823 -0.308 0.000 0.662 79 V HN 0.090 nan 8.190 nan 0.000 0.455 80 V N -0.467 119.490 119.914 0.073 0.000 2.453 80 V HA -0.205 4.199 4.120 0.473 0.000 0.247 80 V C 2.345 178.464 176.094 0.041 0.000 1.048 80 V CA 1.737 64.068 62.300 0.052 0.000 1.049 80 V CB -0.624 31.240 31.823 0.068 0.000 0.672 80 V HN 0.520 nan 8.190 nan 0.000 0.457 81 K N -0.188 120.251 120.400 0.065 0.000 2.211 81 K HA 0.007 4.611 4.320 0.473 0.000 0.203 81 K C 1.611 178.265 176.600 0.090 0.000 1.050 81 K CA 1.015 57.343 56.287 0.069 0.000 0.945 81 K CB -0.072 32.473 32.500 0.075 0.000 0.732 81 K HN 0.378 nan 8.250 nan 0.000 0.451 82 L N 0.379 121.682 121.223 0.133 0.000 2.667 82 L HA 0.104 4.728 4.340 0.473 0.000 0.232 82 L C -0.410 176.537 176.870 0.128 0.000 1.138 82 L CA -0.108 54.842 54.840 0.184 0.000 0.921 82 L CB 0.038 42.333 42.059 0.393 0.000 1.180 82 L HN 0.018 nan 8.230 nan 0.000 0.487 83 K N 0.490 120.921 120.400 0.051 0.000 3.148 83 K HA -0.213 4.390 4.320 0.473 0.000 0.267 83 K C 0.491 177.067 176.600 -0.040 0.000 0.996 83 K CA 0.308 56.592 56.287 -0.006 0.000 0.737 83 K CB -1.122 31.376 32.500 -0.003 0.000 1.308 83 K HN 0.215 nan 8.250 nan 0.000 0.470 84 Q N -0.542 119.223 119.800 -0.059 0.000 2.188 84 Q HA 0.266 4.889 4.340 0.473 0.000 0.212 84 Q C 1.414 177.352 176.000 -0.104 0.000 0.846 84 Q CA 0.024 55.770 55.803 -0.094 0.000 0.989 84 Q CB 0.314 28.950 28.738 -0.170 0.000 1.114 84 Q HN 0.509 nan 8.270 nan 0.000 0.488 85 I N 0.414 120.932 120.570 -0.086 0.000 2.091 85 I HA -0.333 4.120 4.170 0.473 0.000 0.239 85 I C 2.275 178.389 176.117 -0.004 0.000 1.061 85 I CA 1.565 62.829 61.300 -0.061 0.000 1.317 85 I CB -0.037 37.822 38.000 -0.235 0.000 1.031 85 I HN 0.182 nan 8.210 nan 0.000 0.401 86 E N 0.469 120.645 120.200 -0.041 0.000 2.106 86 E HA -0.218 4.416 4.350 0.473 0.000 0.192 86 E C 2.080 178.787 176.600 0.179 0.000 0.984 86 E CA 1.598 58.022 56.400 0.039 0.000 0.806 86 E CB -0.202 29.503 29.700 0.007 0.000 0.750 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 H N -1.459 117.672 119.070 0.102 0.000 2.387 87 H HA -0.063 4.778 4.556 0.475 0.000 0.299 87 H C 1.819 177.202 175.328 0.093 0.000 1.090 87 H CA 1.298 57.420 56.048 0.123 0.000 1.332 87 H CB 0.201 30.055 29.762 0.155 0.000 1.386 87 H HN 0.155 nan 8.280 nan 0.000 0.516 88 T N 0.915 115.585 114.554 0.193 0.000 2.777 88 T HA -0.096 4.537 4.350 0.473 0.000 0.266 88 T C 2.163 177.019 174.700 0.261 0.000 1.040 88 T CA 0.790 62.989 62.100 0.165 0.000 1.141 88 T CB -0.180 68.748 68.868 0.101 0.000 0.868 88 T HN 0.206 nan 8.240 nan 0.000 0.444 89 L N 0.908 122.288 121.223 0.261 0.000 2.083 89 L HA -0.099 4.524 4.340 0.473 0.000 0.209 89 L C 2.405 179.381 176.870 0.177 0.000 1.083 89 L CA 1.269 56.249 54.840 0.232 0.000 0.752 89 L CB -0.732 41.425 42.059 0.162 0.000 0.899 89 L HN 0.350 nan 8.230 nan 0.000 0.433 90 N N -0.192 118.638 118.700 0.216 0.000 2.069 90 N HA -0.269 4.754 4.740 0.473 0.000 0.191 90 N C 1.846 177.516 175.510 0.267 0.000 1.031 90 N CA 1.438 54.646 53.050 0.263 0.000 0.852 90 N CB -0.051 38.603 38.487 0.278 0.000 1.018 90 N HN 0.372 nan 8.380 nan 0.000 0.423 91 E N 1.409 121.751 120.200 0.238 0.000 2.038 91 E HA -0.261 4.372 4.350 0.473 0.000 0.195 91 E C 2.007 178.708 176.600 0.168 0.000 1.000 91 E CA 1.127 57.674 56.400 0.245 0.000 0.803 91 E CB 0.091 29.914 29.700 0.205 0.000 0.750 91 E HN 0.104 nan 8.360 nan 0.000 0.448 92 K N 1.114 121.577 120.400 0.104 0.000 2.057 92 K HA -0.172 4.431 4.320 0.473 0.000 0.206 92 K C 2.296 178.851 176.600 -0.075 0.000 1.050 92 K CA 1.326 57.572 56.287 -0.068 0.000 0.935 92 K CB -0.291 31.980 32.500 -0.381 0.000 0.715 92 K HN 0.084 nan 8.250 nan 0.000 0.439 93 R N 0.128 120.619 120.500 -0.014 0.000 2.081 93 R HA -0.111 4.512 4.340 0.473 0.000 0.235 93 R C 2.279 178.687 176.300 0.179 0.000 1.131 93 R CA 1.429 57.526 56.100 -0.005 0.000 0.960 93 R CB -0.172 30.096 30.300 -0.054 0.000 0.856 93 R HN 0.084 nan 8.270 nan 0.000 0.436 94 I N 0.491 121.260 120.570 0.331 0.000 2.233 94 I HA -0.203 4.251 4.170 0.473 0.000 0.243 94 I C 2.075 178.351 176.117 0.266 0.000 1.093 94 I CA 0.817 62.395 61.300 0.463 0.000 1.380 94 I CB -0.536 37.775 38.000 0.518 0.000 1.067 94 I HN 0.192 nan 8.210 nan 0.000 0.413 95 L N 0.625 121.880 121.223 0.053 0.000 2.131 95 L HA -0.191 4.433 4.340 0.473 0.000 0.210 95 L C 2.367 179.198 176.870 -0.065 0.000 1.092 95 L CA 1.723 56.459 54.840 -0.173 0.000 0.759 95 L CB -0.872 41.037 42.059 -0.250 0.000 0.903 95 L HN 0.511 nan 8.230 nan 0.000 0.435 96 Q N -1.673 118.112 119.800 -0.024 0.000 2.472 96 Q HA 0.125 4.749 4.340 0.473 0.000 0.208 96 Q C 1.454 177.463 176.000 0.015 0.000 0.958 96 Q CA 1.230 57.011 55.803 -0.036 0.000 0.932 96 Q CB -0.345 28.343 28.738 -0.082 0.000 1.007 96 Q HN 0.336 nan 8.270 nan 0.000 0.508 97 A N 0.252 123.132 122.820 0.102 0.000 2.259 97 A HA 0.385 4.988 4.320 0.473 0.000 0.213 97 A C 0.767 178.567 177.584 0.360 0.000 1.209 97 A CA 0.219 52.340 52.037 0.140 0.000 0.910 97 A CB 0.240 19.223 19.000 -0.028 0.000 0.946 97 A HN 0.292 nan 8.150 nan 0.000 0.497 98 V N -1.438 118.712 119.914 0.394 0.000 3.214 98 V HA 0.652 5.056 4.120 0.473 0.000 0.306 98 V C -0.328 175.942 176.094 0.292 0.000 1.078 98 V CA -0.505 62.069 62.300 0.458 0.000 1.077 98 V CB 1.156 33.233 31.823 0.424 0.000 1.121 98 V HN 0.375 nan 8.190 nan 0.000 0.468 99 N N 0.635 119.527 118.700 0.320 0.000 2.812 99 N HA 0.488 5.511 4.740 0.473 0.000 0.262 99 N C -1.794 173.729 175.510 0.021 0.000 1.241 99 N CA -0.293 52.841 53.050 0.139 0.000 0.854 99 N CB 1.059 39.633 38.487 0.145 0.000 1.506 99 N HN 0.817 nan 8.380 nan 0.000 0.576 100 F N 3.759 123.510 119.950 -0.331 0.000 2.631 100 F HA 0.592 5.387 4.527 0.447 0.000 0.308 100 F C -1.797 173.740 175.800 -0.438 0.000 1.097 100 F CA -1.882 55.805 58.000 -0.522 0.000 0.952 100 F CB 2.088 40.571 39.000 -0.862 0.000 1.307 100 F HN 0.257 nan 8.300 nan 0.000 0.450 101 P HA -0.152 nan 4.420 nan 0.000 0.216 101 P C 0.464 177.322 177.300 -0.738 0.000 1.150 101 P CA 1.748 64.138 63.100 -1.183 0.000 0.843 101 P CB 0.006 30.492 31.700 -2.023 0.000 0.787 102 F N -1.727 118.112 119.950 -0.184 0.000 2.668 102 F HA 0.279 4.825 4.527 0.032 0.000 0.297 102 F C 0.646 176.502 175.800 0.092 0.000 1.124 102 F CA -0.510 57.495 58.000 0.008 0.000 1.353 102 F CB -0.753 38.288 39.000 0.069 0.000 0.992 102 F HN -0.195 nan 8.300 nan 0.000 0.524 103 L N 0.638 121.966 121.223 0.175 0.000 2.333 103 L HA 0.430 5.054 4.340 0.473 0.000 0.280 103 L C -0.039 176.890 176.870 0.099 0.000 1.004 103 L CA -1.032 53.921 54.840 0.189 0.000 0.820 103 L CB 2.172 44.353 42.059 0.203 0.000 1.247 103 L HN -0.218 nan 8.230 nan 0.000 0.416 104 V N 4.497 124.482 119.914 0.117 0.000 2.694 104 V HA 0.013 4.417 4.120 0.473 0.000 0.306 104 V C 0.297 176.404 176.094 0.021 0.000 1.054 104 V CA 0.169 62.518 62.300 0.082 0.000 1.161 104 V CB 0.826 32.720 31.823 0.119 0.000 0.916 104 V HN 0.695 nan 8.190 nan 0.000 0.490 105 K N 5.192 125.604 120.400 0.020 0.000 2.143 105 K HA 0.431 5.035 4.320 0.473 0.000 0.272 105 K C -0.684 175.898 176.600 -0.029 0.000 1.001 105 K CA -0.667 55.610 56.287 -0.017 0.000 0.915 105 K CB 1.389 33.878 32.500 -0.017 0.000 1.047 105 K HN 0.591 nan 8.250 nan 0.000 0.458 106 L N 4.161 125.341 121.223 -0.072 0.000 2.268 106 L HA 0.106 4.730 4.340 0.473 0.000 0.289 106 L C 0.895 177.660 176.870 -0.174 0.000 1.064 106 L CA 0.419 55.206 54.840 -0.089 0.000 0.824 106 L CB 0.470 42.477 42.059 -0.087 0.000 1.202 106 L HN 0.625 nan 8.230 nan 0.000 0.433 107 E N 4.271 124.306 120.200 -0.274 0.000 2.028 107 E HA 0.010 4.644 4.350 0.473 0.000 0.190 107 E C -0.342 175.720 176.600 -0.895 0.000 0.984 107 E CA 1.392 57.384 56.400 -0.681 0.000 0.800 107 E CB -0.007 29.099 29.700 -0.991 0.000 0.758 107 E HN 0.533 nan 8.360 nan 0.000 0.448 108 F N -1.089 118.797 119.950 -0.107 0.000 2.643 108 F HA 0.411 5.224 4.527 0.477 0.000 0.314 108 F C -0.229 175.596 175.800 0.041 0.000 1.096 108 F CA -1.236 56.775 58.000 0.019 0.000 0.953 108 F CB 1.661 40.754 39.000 0.155 0.000 1.345 108 F HN -0.280 nan 8.300 nan 0.000 0.468 109 S N 0.960 116.860 115.700 0.333 0.000 2.536 109 S HA 0.914 5.668 4.470 0.473 0.000 0.271 109 S C -1.354 173.476 174.600 0.384 0.000 1.134 109 S CA -0.676 57.644 58.200 0.201 0.000 0.897 109 S CB 2.034 65.242 63.200 0.014 0.000 1.094 109 S HN 1.063 nan 8.310 nan 0.000 0.473 110 F N -0.768 119.403 119.950 0.368 0.000 2.926 110 F HA 0.859 5.670 4.527 0.473 0.000 0.321 110 F C -1.576 174.459 175.800 0.392 0.000 1.168 110 F CA -1.129 57.058 58.000 0.312 0.000 0.890 110 F CB 0.887 39.975 39.000 0.147 0.000 1.357 110 F HN 0.892 nan 8.300 nan 0.000 0.468 111 K N -0.291 120.435 120.400 0.543 0.000 2.533 111 K HA 0.752 5.355 4.320 0.473 0.000 0.272 111 K C -2.257 174.555 176.600 0.354 0.000 0.985 111 K CA -0.773 55.727 56.287 0.354 0.000 0.876 111 K CB 2.920 35.473 32.500 0.089 0.000 1.452 111 K HN 0.806 nan 8.250 nan 0.000 0.439 112 D N -0.903 119.669 120.400 0.286 0.000 2.837 112 D HA 0.159 5.083 4.640 0.473 0.000 0.294 112 D C 0.197 176.560 176.300 0.106 0.000 1.158 112 D CA -0.722 53.398 54.000 0.201 0.000 1.073 112 D CB 0.114 41.055 40.800 0.234 0.000 1.419 112 D HN 0.643 nan 8.370 nan 0.000 0.584 113 N N -1.128 117.622 118.700 0.084 0.000 2.132 113 N HA -0.181 4.843 4.740 0.473 0.000 0.191 113 N C 0.857 176.379 175.510 0.021 0.000 1.015 113 N CA 1.809 54.889 53.050 0.050 0.000 0.864 113 N CB -0.044 38.470 38.487 0.044 0.000 1.006 113 N HN 0.488 nan 8.380 nan 0.000 0.430 114 S N -1.898 113.808 115.700 0.011 0.000 2.687 114 S HA 0.261 5.014 4.470 0.473 0.000 0.247 114 S C 0.003 174.515 174.600 -0.147 0.000 1.050 114 S CA -0.706 57.466 58.200 -0.047 0.000 1.063 114 S CB 0.588 63.775 63.200 -0.022 0.000 1.039 114 S HN 0.096 nan 8.310 nan 0.000 0.580 115 N N 0.876 119.474 118.700 -0.170 0.000 2.509 115 N HA 0.607 5.631 4.740 0.473 0.000 0.280 115 N C -1.657 173.495 175.510 -0.596 0.000 1.306 115 N CA -0.557 52.222 53.050 -0.451 0.000 0.782 115 N CB 1.739 39.834 38.487 -0.652 0.000 1.493 115 N HN 0.128 nan 8.380 nan 0.000 0.498 116 L N 1.113 121.794 121.223 -0.903 0.000 2.346 116 L HA 0.542 5.165 4.340 0.473 0.000 0.274 116 L C -1.283 175.029 176.870 -0.931 0.000 1.007 116 L CA -0.768 53.489 54.840 -0.971 0.000 0.818 116 L CB 1.040 42.292 42.059 -1.345 0.000 1.284 116 L HN 0.437 nan 8.230 nan 0.000 0.424 117 Y N 2.194 122.189 120.300 -0.508 0.000 2.442 117 Y HA 0.625 5.457 4.550 0.471 0.000 0.344 117 Y C -0.227 175.501 175.900 -0.286 0.000 0.976 117 Y CA -0.793 56.992 58.100 -0.526 0.000 1.040 117 Y CB 2.219 40.002 38.460 -1.128 0.000 1.228 117 Y HN 0.370 nan 8.280 nan 0.000 0.451 118 M N 3.746 123.318 119.600 -0.048 0.000 2.106 118 M HA 0.408 5.171 4.480 0.473 0.000 0.288 118 M C -1.521 174.767 176.300 -0.020 0.000 0.941 118 M CA -0.745 54.564 55.300 0.016 0.000 0.934 118 M CB 1.768 34.412 32.600 0.073 0.000 1.551 118 M HN 0.316 nan 8.290 nan 0.000 0.437 119 V N 5.121 125.031 119.914 -0.006 0.000 2.368 119 V HA 0.389 4.792 4.120 0.473 0.000 0.266 119 V C 0.267 176.374 176.094 0.022 0.000 1.045 119 V CA -0.333 61.971 62.300 0.007 0.000 0.899 119 V CB 0.749 32.607 31.823 0.059 0.000 1.006 119 V HN 0.788 nan 8.190 nan 0.000 0.470 120 M N 2.695 122.346 119.600 0.085 0.000 2.679 120 M HA 0.544 5.307 4.480 0.473 0.000 0.287 120 M C 0.233 176.691 176.300 0.263 0.000 1.202 120 M CA -0.881 54.487 55.300 0.113 0.000 0.911 120 M CB 0.817 33.487 32.600 0.116 0.000 1.556 120 M HN 0.522 nan 8.290 nan 0.000 0.511 121 E N 0.305 120.655 120.200 0.250 0.000 2.366 121 E HA 0.100 4.734 4.350 0.473 0.000 0.266 121 E C -1.342 175.458 176.600 0.333 0.000 1.051 121 E CA -0.199 56.408 56.400 0.346 0.000 0.884 121 E CB 0.622 30.450 29.700 0.212 0.000 1.006 121 E HN 0.388 nan 8.360 nan 0.000 0.417 122 Y N 2.335 122.764 120.300 0.214 0.000 2.336 122 Y HA 0.214 5.057 4.550 0.488 0.000 0.335 122 Y C -0.761 175.235 175.900 0.160 0.000 1.046 122 Y CA -0.739 57.457 58.100 0.159 0.000 1.198 122 Y CB 0.604 39.145 38.460 0.135 0.000 1.182 122 Y HN 0.157 nan 8.280 nan 0.000 0.502 123 V N 8.623 128.365 119.914 -0.286 0.000 2.259 123 V HA 0.308 4.712 4.120 0.473 0.000 0.267 123 V C 1.042 176.922 176.094 -0.356 0.000 1.051 123 V CA 0.121 62.282 62.300 -0.231 0.000 0.830 123 V CB -0.076 31.763 31.823 0.027 0.000 1.080 123 V HN 1.064 nan 8.190 nan 0.000 0.467 124 A N 3.862 126.303 122.820 -0.632 0.000 1.978 124 A HA -0.095 4.509 4.320 0.473 0.000 0.220 124 A C 2.321 179.943 177.584 0.065 0.000 1.170 124 A CA 1.993 53.873 52.037 -0.260 0.000 0.636 124 A CB -0.669 18.282 19.000 -0.082 0.000 0.810 124 A HN 0.921 nan 8.150 nan 0.000 0.448 125 G N -0.977 107.810 108.800 -0.022 0.000 2.517 125 G HA2 0.270 4.513 3.960 0.473 0.000 0.222 125 G HA3 0.270 4.513 3.960 0.473 0.000 0.222 125 G C 1.182 176.117 174.900 0.058 0.000 1.109 125 G CA 1.042 46.169 45.100 0.045 0.000 0.746 125 G HN 1.861 nan 8.290 nan 0.000 0.576 126 G N -0.997 107.675 108.800 -0.213 0.000 2.710 126 G HA2 -0.085 4.159 3.960 0.473 0.000 0.668 126 G HA3 -0.085 4.159 3.960 0.473 0.000 0.668 126 G C -0.534 174.234 174.900 -0.221 0.000 1.320 126 G CA -0.303 44.393 45.100 -0.673 0.000 0.860 126 G HN 0.498 nan 8.290 nan 0.000 0.538 127 E N -0.059 120.007 120.200 -0.223 0.000 2.331 127 E HA 0.364 4.997 4.350 0.473 0.000 0.272 127 E C 1.656 178.309 176.600 0.088 0.000 1.036 127 E CA -0.241 56.171 56.400 0.020 0.000 0.864 127 E CB 1.318 31.082 29.700 0.108 0.000 1.035 127 E HN 0.571 nan 8.360 nan 0.000 0.408 128 M N 3.248 122.903 119.600 0.093 0.000 2.108 128 M HA -0.198 4.566 4.480 0.473 0.000 0.261 128 M C 1.774 178.146 176.300 0.120 0.000 1.066 128 M CA 1.606 56.957 55.300 0.086 0.000 1.107 128 M CB -0.124 32.469 32.600 -0.011 0.000 1.356 128 M HN 0.722 nan 8.290 nan 0.000 0.406 129 F N 0.863 120.807 119.950 -0.009 0.000 2.045 129 F HA -0.343 4.464 4.527 0.466 0.000 0.297 129 F C 2.229 177.994 175.800 -0.057 0.000 1.114 129 F CA 2.515 60.501 58.000 -0.024 0.000 1.207 129 F CB -0.816 38.182 39.000 -0.003 0.000 0.964 129 F HN 0.200 nan 8.300 nan 0.000 0.486 130 S N -0.157 115.535 115.700 -0.013 0.000 2.359 130 S HA -0.281 4.473 4.470 0.473 0.000 0.222 130 S C 1.874 176.299 174.600 -0.292 0.000 1.038 130 S CA 1.569 59.645 58.200 -0.206 0.000 1.051 130 S CB -0.899 62.139 63.200 -0.270 0.000 0.944 130 S HN 0.551 nan 8.310 nan 0.000 0.433 131 H N 0.554 119.579 119.070 -0.076 0.000 2.352 131 H HA -0.032 4.806 4.556 0.470 0.000 0.299 131 H C 2.287 177.587 175.328 -0.048 0.000 1.097 131 H CA 1.473 57.493 56.048 -0.048 0.000 1.311 131 H CB -0.773 28.899 29.762 -0.150 0.000 1.377 131 H HN 0.243 nan 8.280 nan 0.000 0.504 132 L N 1.045 122.249 121.223 -0.032 0.000 2.093 132 L HA -0.104 4.519 4.340 0.473 0.000 0.208 132 L C 2.579 179.220 176.870 -0.382 0.000 1.085 132 L CA 1.492 56.085 54.840 -0.411 0.000 0.755 132 L CB -0.337 41.379 42.059 -0.573 0.000 0.904 132 L HN -0.093 nan 8.230 nan 0.000 0.435 133 R N -0.705 119.545 120.500 -0.416 0.000 2.090 133 R HA -0.087 4.537 4.340 0.473 0.000 0.228 133 R C 2.554 178.717 176.300 -0.228 0.000 1.110 133 R CA 1.407 57.266 56.100 -0.402 0.000 0.973 133 R CB -0.277 29.629 30.300 -0.655 0.000 0.869 133 R HN 0.389 nan 8.270 nan 0.000 0.440 134 R N 0.116 120.515 120.500 -0.169 0.000 2.066 134 R HA -0.042 4.582 4.340 0.473 0.000 0.232 134 R C 2.067 178.358 176.300 -0.015 0.000 1.131 134 R CA 1.695 57.755 56.100 -0.067 0.000 0.955 134 R CB -0.350 29.939 30.300 -0.019 0.000 0.851 134 R HN 0.338 nan 8.270 nan 0.000 0.432 135 I N -0.266 120.315 120.570 0.019 0.000 3.111 135 I HA -0.002 4.452 4.170 0.473 0.000 0.272 135 I C 1.076 177.193 176.117 0.000 0.000 1.268 135 I CA 1.240 62.579 61.300 0.066 0.000 1.467 135 I CB 0.031 38.144 38.000 0.188 0.000 1.087 135 I HN 0.625 nan 8.210 nan 0.000 0.467 136 G N 1.974 110.725 108.800 -0.081 0.000 4.165 136 G HA2 -0.312 3.931 3.960 0.473 0.000 0.211 136 G HA3 -0.312 3.931 3.960 0.473 0.000 0.211 136 G C 0.480 175.278 174.900 -0.171 0.000 1.469 136 G CA 0.215 45.257 45.100 -0.096 0.000 0.964 136 G HN 0.618 nan 8.290 nan 0.000 0.613 137 R N -0.900 119.504 120.500 -0.159 0.000 2.692 137 R HA 0.672 5.295 4.340 0.473 0.000 0.269 137 R C -1.428 174.821 176.300 -0.085 0.000 1.030 137 R CA -0.986 54.971 56.100 -0.239 0.000 0.882 137 R CB 0.546 30.772 30.300 -0.122 0.000 1.250 137 R HN 0.301 nan 8.270 nan 0.000 0.465 138 F N 1.052 120.945 119.950 -0.095 0.000 2.399 138 F HA 0.409 5.219 4.527 0.472 0.000 0.328 138 F C 1.012 176.774 175.800 -0.064 0.000 1.084 138 F CA -1.001 56.922 58.000 -0.129 0.000 1.053 138 F CB 1.730 40.520 39.000 -0.350 0.000 1.209 138 F HN 0.709 nan 8.300 nan 0.000 0.502 139 S N 0.509 116.330 115.700 0.203 0.000 2.584 139 S HA 0.109 4.863 4.470 0.473 0.000 0.270 139 S C 0.938 175.592 174.600 0.090 0.000 1.346 139 S CA -0.546 57.705 58.200 0.086 0.000 1.018 139 S CB 0.698 63.931 63.200 0.056 0.000 0.899 139 S HN 0.694 nan 8.310 nan 0.000 0.542 140 E N 1.481 121.712 120.200 0.051 0.000 2.085 140 E HA -0.118 4.516 4.350 0.473 0.000 0.194 140 E C -0.784 175.837 176.600 0.035 0.000 0.994 140 E CA 1.498 57.966 56.400 0.113 0.000 0.801 140 E CB -1.363 28.425 29.700 0.146 0.000 0.743 140 E HN 0.597 nan 8.360 nan 0.000 0.453 141 P HA -0.190 nan 4.420 nan 0.000 0.215 141 P C 1.130 178.359 177.300 -0.118 0.000 1.153 141 P CA 1.324 64.325 63.100 -0.165 0.000 0.853 141 P CB -0.086 31.518 31.700 -0.160 0.000 0.788 142 H N -0.643 118.307 119.070 -0.200 0.000 2.321 142 H HA -0.103 4.732 4.556 0.465 0.000 0.300 142 H C 1.836 177.011 175.328 -0.255 0.000 1.087 142 H CA 1.184 57.041 56.048 -0.318 0.000 1.319 142 H CB -0.147 29.439 29.762 -0.294 0.000 1.379 142 H HN -0.002 nan 8.280 nan 0.000 0.501 143 A N 1.205 124.077 122.820 0.086 0.000 1.930 143 A HA -0.170 4.433 4.320 0.473 0.000 0.217 143 A C 2.389 180.120 177.584 0.245 0.000 1.175 143 A CA 1.369 53.539 52.037 0.222 0.000 0.627 143 A CB -0.634 18.538 19.000 0.288 0.000 0.815 143 A HN 0.502 nan 8.150 nan 0.000 0.443 144 R N -1.568 118.979 120.500 0.078 0.000 2.127 144 R HA -0.178 4.446 4.340 0.473 0.000 0.238 144 R C 1.891 178.176 176.300 -0.027 0.000 1.134 144 R CA 1.807 57.771 56.100 -0.227 0.000 0.975 144 R CB -0.462 29.311 30.300 -0.879 0.000 0.865 144 R HN 0.480 nan 8.270 nan 0.000 0.447 145 F N 0.623 120.411 119.950 -0.271 0.000 2.069 145 F HA -0.240 4.590 4.527 0.504 0.000 0.298 145 F C 1.451 177.091 175.800 -0.267 0.000 1.113 145 F CA 1.578 59.355 58.000 -0.371 0.000 1.214 145 F CB -0.548 38.089 39.000 -0.605 0.000 0.978 145 F HN -0.011 nan 8.300 nan 0.000 0.474 146 Y N 0.341 120.587 120.300 -0.090 0.000 2.263 146 Y HA 0.033 4.858 4.550 0.458 0.000 0.292 146 Y C 2.631 178.465 175.900 -0.110 0.000 1.130 146 Y CA 0.621 58.591 58.100 -0.216 0.000 1.179 146 Y CB -1.671 36.769 38.460 -0.033 0.000 0.998 146 Y HN 0.161 nan 8.280 nan 0.000 0.532 147 A N 0.453 123.426 122.820 0.255 0.000 1.883 147 A HA -0.183 4.420 4.320 0.473 0.000 0.217 147 A C 2.544 180.319 177.584 0.319 0.000 1.186 147 A CA 2.222 54.479 52.037 0.366 0.000 0.624 147 A CB -1.319 18.073 19.000 0.654 0.000 0.822 147 A HN 0.395 nan 8.150 nan 0.000 0.444 148 A N -0.765 122.208 122.820 0.256 0.000 1.917 148 A HA -0.288 4.316 4.320 0.473 0.000 0.219 148 A C 2.127 179.806 177.584 0.157 0.000 1.182 148 A CA 1.923 54.036 52.037 0.128 0.000 0.633 148 A CB -0.665 18.162 19.000 -0.288 0.000 0.819 148 A HN 0.694 nan 8.150 nan 0.000 0.448 149 Q N -0.891 118.804 119.800 -0.175 0.000 2.084 149 Q HA -0.111 4.513 4.340 0.473 0.000 0.202 149 Q C 2.005 177.930 176.000 -0.125 0.000 0.978 149 Q CA 1.238 56.789 55.803 -0.420 0.000 0.844 149 Q CB -0.241 27.906 28.738 -0.985 0.000 0.898 149 Q HN 0.622 nan 8.270 nan 0.000 0.426 150 I N 0.101 120.589 120.570 -0.136 0.000 2.252 150 I HA -0.195 4.259 4.170 0.473 0.000 0.245 150 I C 2.311 178.245 176.117 -0.305 0.000 1.102 150 I CA 0.953 62.060 61.300 -0.322 0.000 1.385 150 I CB -1.039 36.750 38.000 -0.350 0.000 1.064 150 I HN 0.060 nan 8.210 nan 0.000 0.414 151 V N 1.333 121.273 119.914 0.042 0.000 2.282 151 V HA -0.283 4.120 4.120 0.473 0.000 0.249 151 V C 2.621 178.828 176.094 0.188 0.000 1.057 151 V CA 1.731 64.166 62.300 0.224 0.000 1.032 151 V CB -0.558 31.360 31.823 0.159 0.000 0.645 151 V HN 0.326 nan 8.190 nan 0.000 0.447 152 L N -0.566 120.797 121.223 0.233 0.000 2.056 152 L HA -0.144 4.479 4.340 0.473 0.000 0.207 152 L C 2.604 179.618 176.870 0.240 0.000 1.078 152 L CA 1.897 56.933 54.840 0.327 0.000 0.749 152 L CB -1.129 41.321 42.059 0.653 0.000 0.901 152 L HN 0.339 nan 8.230 nan 0.000 0.433 153 T N -0.164 114.552 114.554 0.270 0.000 2.803 153 T HA -0.141 4.493 4.350 0.473 0.000 0.269 153 T C 1.638 176.360 174.700 0.037 0.000 1.052 153 T CA 1.232 63.380 62.100 0.080 0.000 1.136 153 T CB -0.209 68.763 68.868 0.173 0.000 0.864 153 T HN 0.080 nan 8.240 nan 0.000 0.467 154 F N 1.269 121.094 119.950 -0.208 0.000 2.293 154 F HA 0.186 5.008 4.527 0.490 0.000 0.297 154 F C 2.397 177.905 175.800 -0.486 0.000 1.089 154 F CA -0.147 57.504 58.000 -0.583 0.000 1.377 154 F CB -0.814 37.586 39.000 -1.000 0.000 1.051 154 F HN 0.264 nan 8.300 nan 0.000 0.511 155 E N -0.568 119.683 120.200 0.085 0.000 2.077 155 E HA -0.280 4.354 4.350 0.473 0.000 0.193 155 E C 2.226 178.832 176.600 0.010 0.000 0.989 155 E CA 1.242 57.709 56.400 0.111 0.000 0.800 155 E CB -0.384 29.388 29.700 0.120 0.000 0.746 155 E HN 0.400 nan 8.360 nan 0.000 0.452 156 Y N 1.288 121.454 120.300 -0.223 0.000 2.060 156 Y HA -0.249 4.604 4.550 0.505 0.000 0.276 156 Y C 2.039 177.789 175.900 -0.249 0.000 1.127 156 Y CA 1.997 59.894 58.100 -0.338 0.000 1.104 156 Y CB -0.590 37.317 38.460 -0.921 0.000 0.983 156 Y HN -0.002 nan 8.280 nan 0.000 0.483 157 L N -0.436 120.682 121.223 -0.176 0.000 1.978 157 L HA -0.368 4.256 4.340 0.473 0.000 0.218 157 L C 2.595 179.362 176.870 -0.171 0.000 1.075 157 L CA 1.886 56.606 54.840 -0.199 0.000 0.767 157 L CB -1.082 40.984 42.059 0.012 0.000 0.890 157 L HN 0.388 nan 8.230 nan 0.000 0.434 158 H N -0.336 118.619 119.070 -0.191 0.000 2.387 158 H HA -0.131 4.714 4.556 0.481 0.000 0.299 158 H C 2.592 177.805 175.328 -0.191 0.000 1.099 158 H CA 1.452 57.399 56.048 -0.169 0.000 1.315 158 H CB -0.713 29.016 29.762 -0.056 0.000 1.380 158 H HN 0.442 nan 8.280 nan 0.000 0.513 159 S N -0.018 115.631 115.700 -0.085 0.000 2.500 159 S HA -0.080 4.674 4.470 0.473 0.000 0.239 159 S C 1.661 176.102 174.600 -0.264 0.000 0.989 159 S CA 0.692 58.804 58.200 -0.147 0.000 0.951 159 S CB -0.265 62.844 63.200 -0.152 0.000 0.759 159 S HN 0.122 nan 8.310 nan 0.000 0.523 160 L N 1.572 122.552 121.223 -0.405 0.000 2.628 160 L HA 0.330 4.954 4.340 0.473 0.000 0.229 160 L C 0.082 176.696 176.870 -0.426 0.000 1.137 160 L CA 0.408 54.907 54.840 -0.567 0.000 0.909 160 L CB -0.617 40.814 42.059 -1.046 0.000 1.137 160 L HN 0.193 nan 8.230 nan 0.000 0.470 161 D N -1.216 119.020 120.400 -0.274 0.000 3.068 161 D HA -0.176 4.747 4.640 0.473 0.000 0.218 161 D C -0.012 176.155 176.300 -0.221 0.000 1.145 161 D CA 0.445 54.314 54.000 -0.220 0.000 0.896 161 D CB -0.830 39.847 40.800 -0.206 0.000 1.105 161 D HN 0.070 nan 8.370 nan 0.000 0.423 162 L N 0.651 121.745 121.223 -0.214 0.000 2.343 162 L HA 0.564 5.187 4.340 0.473 0.000 0.275 162 L C 0.707 177.526 176.870 -0.084 0.000 1.056 162 L CA -0.494 54.264 54.840 -0.137 0.000 0.804 162 L CB 1.318 43.303 42.059 -0.122 0.000 1.203 162 L HN -0.015 nan 8.230 nan 0.000 0.440 163 I N 1.934 122.453 120.570 -0.085 0.000 2.447 163 I HA 0.133 4.587 4.170 0.473 0.000 0.287 163 I C 0.034 176.114 176.117 -0.062 0.000 1.023 163 I CA -0.638 60.590 61.300 -0.119 0.000 1.083 163 I CB 2.015 39.926 38.000 -0.149 0.000 1.245 163 I HN 0.535 nan 8.210 nan 0.000 0.434 164 Y N 6.509 126.665 120.300 -0.239 0.000 2.184 164 Y HA -0.061 4.794 4.550 0.509 0.000 0.290 164 Y C 1.617 177.431 175.900 -0.144 0.000 1.129 164 Y CA 1.445 59.386 58.100 -0.265 0.000 1.144 164 Y CB 0.134 38.426 38.460 -0.280 0.000 0.995 164 Y HN 0.548 nan 8.280 nan 0.000 0.513 165 R N -0.405 119.954 120.500 -0.236 0.000 4.016 165 R HA -0.254 4.369 4.340 0.473 0.000 0.385 165 R C -0.423 175.730 176.300 -0.246 0.000 1.158 165 R CA 1.196 57.167 56.100 -0.215 0.000 1.117 165 R CB -2.080 28.133 30.300 -0.145 0.000 1.635 165 R HN 0.423 nan 8.270 nan 0.000 0.560 166 D N 0.029 120.158 120.400 -0.452 0.000 3.007 166 D HA 0.146 5.070 4.640 0.473 0.000 0.363 166 D C -0.862 175.447 176.300 0.016 0.000 1.474 166 D CA -0.430 53.434 54.000 -0.226 0.000 0.767 166 D CB 0.372 41.071 40.800 -0.168 0.000 1.227 166 D HN 0.081 nan 8.370 nan 0.000 0.471 167 L N 2.190 123.567 121.223 0.258 0.000 2.455 167 L HA 0.355 4.979 4.340 0.473 0.000 0.272 167 L C -0.231 176.530 176.870 -0.182 0.000 1.174 167 L CA 0.851 55.886 54.840 0.324 0.000 0.869 167 L CB -0.056 42.284 42.059 0.468 0.000 1.130 167 L HN 0.237 nan 8.230 nan 0.000 0.474 168 K N 2.550 122.832 120.400 -0.197 0.000 2.675 168 K HA 0.326 4.929 4.320 0.473 0.000 0.280 168 K C -2.865 173.679 176.600 -0.092 0.000 0.993 168 K CA -1.313 54.689 56.287 -0.475 0.000 0.863 168 K CB 0.490 32.655 32.500 -0.559 0.000 1.438 168 K HN 0.059 nan 8.250 nan 0.000 0.389 169 P HA -0.228 nan 4.420 nan 0.000 0.217 169 P C 0.391 177.778 177.300 0.145 0.000 1.151 169 P CA 1.662 64.840 63.100 0.129 0.000 0.849 169 P CB 0.152 31.993 31.700 0.234 0.000 0.787 170 E N -1.081 119.178 120.200 0.098 0.000 2.160 170 E HA -0.146 4.488 4.350 0.473 0.000 0.195 170 E C 1.212 177.852 176.600 0.066 0.000 0.991 170 E CA 1.007 57.419 56.400 0.021 0.000 0.810 170 E CB -0.694 28.923 29.700 -0.138 0.000 0.742 170 E HN 0.264 nan 8.360 nan 0.000 0.466 171 N N -0.088 118.659 118.700 0.078 0.000 2.314 171 N HA 0.107 5.131 4.740 0.473 0.000 0.200 171 N C -0.720 174.871 175.510 0.134 0.000 1.135 171 N CA 0.247 53.379 53.050 0.137 0.000 0.835 171 N CB 0.405 39.017 38.487 0.207 0.000 0.989 171 N HN 0.109 nan 8.380 nan 0.000 0.478 172 L N 1.135 122.412 121.223 0.089 0.000 2.325 172 L HA 0.477 5.101 4.340 0.473 0.000 0.281 172 L C -0.329 176.568 176.870 0.045 0.000 1.004 172 L CA -0.517 54.351 54.840 0.047 0.000 0.823 172 L CB 1.781 43.827 42.059 -0.021 0.000 1.236 172 L HN -0.239 nan 8.230 nan 0.000 0.415 173 L N 3.869 125.132 121.223 0.066 0.000 2.344 173 L HA 0.553 5.176 4.340 0.473 0.000 0.272 173 L C -0.388 176.500 176.870 0.030 0.000 1.035 173 L CA -0.938 53.945 54.840 0.072 0.000 0.807 173 L CB 2.061 44.201 42.059 0.134 0.000 1.237 173 L HN 0.390 nan 8.230 nan 0.000 0.442 174 I N 1.525 122.110 120.570 0.025 0.000 2.321 174 I HA 0.186 4.639 4.170 0.473 0.000 0.291 174 I C -0.146 176.005 176.117 0.057 0.000 0.998 174 I CA -0.613 60.703 61.300 0.027 0.000 1.227 174 I CB 0.938 38.933 38.000 -0.009 0.000 1.368 174 I HN 0.583 nan 8.210 nan 0.000 0.466 175 D N 4.730 125.182 120.400 0.087 0.000 2.447 175 D HA 0.025 4.949 4.640 0.473 0.000 0.265 175 D C 0.781 177.087 176.300 0.010 0.000 1.250 175 D CA -0.392 53.633 54.000 0.042 0.000 1.046 175 D CB 0.638 41.479 40.800 0.068 0.000 1.095 175 D HN 0.525 nan 8.370 nan 0.000 0.555 176 Q N -1.352 118.403 119.800 -0.075 0.000 2.226 176 Q HA -0.191 4.433 4.340 0.473 0.000 0.204 176 Q C 1.546 177.521 176.000 -0.041 0.000 0.975 176 Q CA 1.316 57.028 55.803 -0.152 0.000 0.866 176 Q CB 0.020 28.597 28.738 -0.267 0.000 0.915 176 Q HN 0.510 nan 8.270 nan 0.000 0.440 177 Q N -1.719 118.116 119.800 0.058 0.000 2.360 177 Q HA 0.127 4.751 4.340 0.473 0.000 0.202 177 Q C 0.743 176.900 176.000 0.263 0.000 0.915 177 Q CA 0.413 56.305 55.803 0.148 0.000 0.943 177 Q CB 0.862 29.702 28.738 0.170 0.000 1.064 177 Q HN 0.548 nan 8.270 nan 0.000 0.511 178 G N 0.102 109.032 108.800 0.216 0.000 2.157 178 G HA2 -0.290 3.954 3.960 0.473 0.000 0.248 178 G HA3 -0.290 3.954 3.960 0.473 0.000 0.248 178 G C -0.269 174.824 174.900 0.321 0.000 0.979 178 G CA -0.139 45.095 45.100 0.224 0.000 0.650 178 G HN 0.267 nan 8.290 nan 0.000 0.529 179 Y N -0.284 120.166 120.300 0.249 0.000 2.392 179 Y HA 0.707 5.497 4.550 0.399 0.000 0.323 179 Y C 1.396 177.363 175.900 0.111 0.000 1.291 179 Y CA -0.882 57.344 58.100 0.209 0.000 1.345 179 Y CB 0.654 39.212 38.460 0.164 0.000 1.320 179 Y HN 0.116 nan 8.280 nan 0.000 0.518 180 I N 1.645 122.296 120.570 0.135 0.000 2.499 180 I HA 0.193 4.647 4.170 0.473 0.000 0.296 180 I C -0.598 175.616 176.117 0.161 0.000 0.992 180 I CA -0.580 60.744 61.300 0.040 0.000 1.297 180 I CB 0.865 38.795 38.000 -0.115 0.000 1.410 180 I HN 0.344 nan 8.210 nan 0.000 0.507 181 Q N 5.479 125.352 119.800 0.122 0.000 2.337 181 Q HA 0.307 4.930 4.340 0.473 0.000 0.264 181 Q C -1.079 175.007 176.000 0.143 0.000 1.007 181 Q CA -0.588 55.309 55.803 0.156 0.000 0.727 181 Q CB 2.268 31.087 28.738 0.134 0.000 1.256 181 Q HN 0.357 nan 8.270 nan 0.000 0.467 182 V N 2.509 122.519 119.914 0.161 0.000 2.479 182 V HA 0.214 4.618 4.120 0.473 0.000 0.281 182 V C 0.722 176.987 176.094 0.286 0.000 1.031 182 V CA 0.420 62.809 62.300 0.147 0.000 1.038 182 V CB 1.030 32.873 31.823 0.034 0.000 0.981 182 V HN 0.663 nan 8.190 nan 0.000 0.478 183 T N 3.098 117.828 114.554 0.293 0.000 2.926 183 T HA 0.464 5.098 4.350 0.473 0.000 0.289 183 T C -0.568 174.397 174.700 0.442 0.000 1.054 183 T CA -0.269 62.037 62.100 0.343 0.000 1.015 183 T CB 1.222 70.232 68.868 0.236 0.000 1.167 183 T HN 0.943 nan 8.240 nan 0.000 0.526 184 D N 1.112 121.769 120.400 0.427 0.000 4.520 184 D HA -0.152 4.772 4.640 0.473 0.000 0.245 184 D C -0.873 175.718 176.300 0.485 0.000 1.068 184 D CA 0.235 54.452 54.000 0.362 0.000 1.211 184 D CB -1.027 39.898 40.800 0.207 0.000 0.818 184 D HN 0.425 nan 8.370 nan 0.000 0.392 185 F N 1.386 121.432 119.950 0.160 0.000 2.819 185 F HA 0.359 5.151 4.527 0.441 0.000 0.294 185 F C 2.151 177.938 175.800 -0.022 0.000 1.166 185 F CA 0.183 58.274 58.000 0.151 0.000 1.374 185 F CB 0.443 39.570 39.000 0.212 0.000 0.956 185 F HN 0.382 nan 8.300 nan 0.000 0.509 186 G N -0.322 108.451 108.800 -0.045 0.000 2.485 186 G HA2 -0.278 3.966 3.960 0.473 0.000 0.221 186 G HA3 -0.278 3.966 3.960 0.473 0.000 0.221 186 G C 1.129 175.685 174.900 -0.573 0.000 1.115 186 G CA 0.933 45.838 45.100 -0.325 0.000 0.751 186 G HN 0.327 nan 8.290 nan 0.000 0.567 187 F N 0.748 120.610 119.950 -0.146 0.000 2.688 187 F HA 0.602 5.412 4.527 0.471 0.000 0.310 187 F C 1.397 177.046 175.800 -0.251 0.000 1.098 187 F CA -1.218 56.602 58.000 -0.301 0.000 1.228 187 F CB -0.026 38.780 39.000 -0.323 0.000 1.042 187 F HN 0.165 nan 8.300 nan 0.000 0.557 188 A N 1.448 124.241 122.820 -0.045 0.000 2.483 188 A HA 0.401 5.004 4.320 0.473 0.000 0.238 188 A C 0.312 177.955 177.584 0.099 0.000 1.070 188 A CA 0.191 52.235 52.037 0.012 0.000 0.770 188 A CB 0.241 19.333 19.000 0.154 0.000 1.008 188 A HN 0.317 nan 8.150 nan 0.000 0.497 189 K N 0.829 121.274 120.400 0.075 0.000 2.543 189 K HA 0.382 4.985 4.320 0.473 0.000 0.255 189 K C -0.929 175.689 176.600 0.031 0.000 0.934 189 K CA -0.595 55.746 56.287 0.090 0.000 0.810 189 K CB 1.584 34.118 32.500 0.057 0.000 1.315 189 K HN 0.755 nan 8.250 nan 0.000 0.433 190 R N 3.337 123.859 120.500 0.036 0.000 2.204 190 R HA 0.366 4.990 4.340 0.473 0.000 0.341 190 R C -1.509 174.744 176.300 -0.079 0.000 1.035 190 R CA -0.395 55.640 56.100 -0.109 0.000 0.887 190 R CB 1.057 31.140 30.300 -0.362 0.000 1.114 190 R HN 0.323 nan 8.270 nan 0.000 0.473 191 V N 4.857 124.704 119.914 -0.112 0.000 2.668 191 V HA 0.384 4.787 4.120 0.473 0.000 0.304 191 V C -1.285 174.728 176.094 -0.135 0.000 1.071 191 V CA -0.856 61.381 62.300 -0.105 0.000 0.894 191 V CB 1.974 33.723 31.823 -0.123 0.000 1.008 191 V HN 0.724 nan 8.190 nan 0.000 0.425 192 K N 5.110 125.447 120.400 -0.104 0.000 2.211 192 K HA 0.756 5.360 4.320 0.473 0.000 0.275 192 K C 0.538 177.074 176.600 -0.106 0.000 1.024 192 K CA 0.476 56.701 56.287 -0.102 0.000 0.887 192 K CB 1.506 33.963 32.500 -0.071 0.000 1.084 192 K HN 1.342 nan 8.250 nan 0.000 0.463 193 G N 2.565 111.287 108.800 -0.129 0.000 2.594 193 G HA2 -0.216 4.028 3.960 0.473 0.000 0.217 193 G HA3 -0.216 4.028 3.960 0.473 0.000 0.217 193 G C -1.153 173.598 174.900 -0.248 0.000 1.163 193 G CA -0.533 44.481 45.100 -0.144 0.000 1.074 193 G HN 0.694 nan 8.290 nan 0.000 0.589 194 R N -0.765 119.518 120.500 -0.363 0.000 2.837 194 R HA 0.828 5.452 4.340 0.473 0.000 0.271 194 R C -0.918 174.741 176.300 -1.068 0.000 0.993 194 R CA -0.164 55.543 56.100 -0.655 0.000 0.931 194 R CB 1.985 31.892 30.300 -0.655 0.000 1.206 194 R HN 0.793 nan 8.270 nan 0.000 0.474 195 T N -0.001 113.777 114.554 -1.294 0.000 2.901 195 T HA 0.625 5.259 4.350 0.473 0.000 0.293 195 T C -1.246 172.591 174.700 -1.438 0.000 1.084 195 T CA -0.637 60.735 62.100 -1.212 0.000 1.008 195 T CB 1.047 69.518 68.868 -0.662 0.000 1.170 195 T HN 0.518 nan 8.240 nan 0.000 0.509 199 C N 1.374 120.517 119.300 -0.263 0.000 3.288 199 C HA 1.090 5.833 4.460 0.473 0.000 0.318 199 C C 0.462 175.124 174.990 -0.546 0.000 1.356 199 C CA -0.030 58.651 59.018 -0.561 0.000 1.359 199 C CB 1.178 28.318 27.740 -1.001 0.000 1.688 199 C HN 2.332 nan 8.230 nan 0.000 0.467 200 G N 0.669 109.096 108.800 -0.623 0.000 2.298 200 G HA2 0.432 4.676 3.960 0.473 0.000 0.309 200 G HA3 0.432 4.676 3.960 0.473 0.000 0.309 200 G C -0.956 173.901 174.900 -0.071 0.000 1.279 200 G CA -0.071 44.865 45.100 -0.272 0.000 1.042 200 G HN 1.390 nan 8.290 nan 0.000 0.480 201 T N 2.658 117.243 114.554 0.051 0.000 2.792 201 T HA 0.596 5.229 4.350 0.473 0.000 0.280 201 T C -1.380 173.454 174.700 0.224 0.000 0.990 201 T CA -0.579 61.602 62.100 0.135 0.000 0.960 201 T CB 2.208 71.155 68.868 0.133 0.000 0.939 201 T HN 0.312 nan 8.240 nan 0.000 0.439 202 P HA -0.250 nan 4.420 nan 0.000 0.216 202 P C 1.305 178.797 177.300 0.320 0.000 1.151 202 P CA 1.404 64.711 63.100 0.344 0.000 0.953 202 P CB 0.211 32.033 31.700 0.204 0.000 0.789 203 E N -2.420 117.958 120.200 0.296 0.000 2.187 203 E HA -0.205 4.428 4.350 0.473 0.000 0.199 203 E C 1.620 178.360 176.600 0.234 0.000 1.004 203 E CA 1.305 57.868 56.400 0.273 0.000 0.813 203 E CB -0.776 29.091 29.700 0.278 0.000 0.736 203 E HN 0.487 nan 8.360 nan 0.000 0.468 204 Y N -0.377 120.071 120.300 0.247 0.000 2.457 204 Y HA 0.216 5.052 4.550 0.477 0.000 0.263 204 Y C 0.314 176.375 175.900 0.268 0.000 1.164 204 Y CA -0.262 58.009 58.100 0.286 0.000 1.274 204 Y CB 0.167 38.763 38.460 0.226 0.000 1.097 204 Y HN -0.094 nan 8.280 nan 0.000 0.523 205 L N 0.792 122.160 121.223 0.241 0.000 2.453 205 L HA 0.248 4.872 4.340 0.473 0.000 0.272 205 L C 0.749 177.463 176.870 -0.260 0.000 1.182 205 L CA -0.567 54.260 54.840 -0.021 0.000 0.858 205 L CB 0.398 42.385 42.059 -0.119 0.000 1.120 205 L HN 0.093 nan 8.230 nan 0.000 0.474 206 A N 5.120 127.614 122.820 -0.544 0.000 2.351 206 A HA 0.362 4.966 4.320 0.473 0.000 0.257 206 A C -1.643 175.431 177.584 -0.849 0.000 1.087 206 A CA -1.233 50.148 52.037 -1.093 0.000 0.798 206 A CB 0.226 18.777 19.000 -0.749 0.000 1.033 206 A HN 0.598 nan 8.150 nan 0.000 0.488 207 P HA -0.170 nan 4.420 nan 0.000 0.216 207 P C 0.809 177.871 177.300 -0.397 0.000 1.150 207 P CA 1.641 64.394 63.100 -0.579 0.000 0.843 207 P CB 0.171 31.554 31.700 -0.529 0.000 0.787 208 E N -0.445 119.529 120.200 -0.377 0.000 2.070 208 E HA -0.183 4.451 4.350 0.473 0.000 0.197 208 E C 1.990 178.452 176.600 -0.231 0.000 1.004 208 E CA 1.188 57.451 56.400 -0.229 0.000 0.805 208 E CB -1.127 28.477 29.700 -0.160 0.000 0.744 208 E HN 0.272 nan 8.360 nan 0.000 0.451 209 I N 0.535 120.861 120.570 -0.406 0.000 2.127 209 I HA -0.269 4.184 4.170 0.473 0.000 0.241 209 I C 2.301 178.237 176.117 -0.301 0.000 1.075 209 I CA 1.187 62.239 61.300 -0.413 0.000 1.334 209 I CB -0.414 37.208 38.000 -0.631 0.000 1.040 209 I HN 0.067 nan 8.210 nan 0.000 0.405 210 I N 0.651 120.999 120.570 -0.370 0.000 2.335 210 I HA -0.276 4.177 4.170 0.473 0.000 0.251 210 I C 1.875 177.847 176.117 -0.241 0.000 1.129 210 I CA 1.473 62.544 61.300 -0.382 0.000 1.402 210 I CB -0.227 37.532 38.000 -0.403 0.000 1.069 210 I HN 0.239 nan 8.210 nan 0.000 0.424 211 L N 0.174 121.286 121.223 -0.185 0.000 2.653 211 L HA 0.149 4.773 4.340 0.473 0.000 0.232 211 L C 0.608 177.447 176.870 -0.052 0.000 1.169 211 L CA -0.177 54.597 54.840 -0.109 0.000 0.951 211 L CB -0.287 41.713 42.059 -0.099 0.000 1.181 211 L HN 0.113 nan 8.230 nan 0.000 0.460 212 S N 1.263 116.941 115.700 -0.038 0.000 3.447 212 S HA -0.220 4.533 4.470 0.473 0.000 0.371 212 S C 1.132 175.797 174.600 0.108 0.000 0.951 212 S CA 1.227 59.458 58.200 0.052 0.000 1.269 212 S CB -1.023 62.198 63.200 0.035 0.000 0.919 212 S HN 0.750 nan 8.310 nan 0.000 0.516 213 K N 0.417 120.880 120.400 0.105 0.000 2.374 213 K HA 0.488 5.091 4.320 0.473 0.000 0.202 213 K C 0.750 177.436 176.600 0.144 0.000 1.040 213 K CA -0.045 56.311 56.287 0.115 0.000 1.085 213 K CB 0.563 33.086 32.500 0.039 0.000 0.873 213 K HN 0.844 nan 8.250 nan 0.000 0.539 214 G N 1.383 110.259 108.800 0.127 0.000 2.999 214 G HA2 -0.190 4.054 3.960 0.473 0.000 0.686 214 G HA3 -0.190 4.054 3.960 0.473 0.000 0.686 214 G C -0.772 173.995 174.900 -0.221 0.000 1.057 214 G CA -0.250 44.640 45.100 -0.350 0.000 0.784 214 G HN 0.454 nan 8.290 nan 0.000 0.575 215 Y N 0.228 120.264 120.300 -0.440 0.000 2.896 215 Y HA 0.875 5.707 4.550 0.471 0.000 0.317 215 Y C -0.076 175.635 175.900 -0.315 0.000 1.444 215 Y CA -0.800 57.119 58.100 -0.301 0.000 1.084 215 Y CB 0.714 39.030 38.460 -0.240 0.000 1.382 215 Y HN 1.218 nan 8.280 nan 0.000 0.471 216 N N -1.791 116.898 118.700 -0.019 0.000 3.522 216 N HA 0.250 5.273 4.740 0.473 0.000 0.328 216 N C -0.107 175.367 175.510 -0.060 0.000 1.623 216 N CA -0.852 52.120 53.050 -0.130 0.000 0.812 216 N CB 0.332 38.723 38.487 -0.160 0.000 2.008 216 N HN 0.445 nan 8.380 nan 0.000 0.601 217 K N -0.270 119.997 120.400 -0.221 0.000 2.228 217 K HA -0.134 4.470 4.320 0.473 0.000 0.205 217 K C 1.694 178.210 176.600 -0.140 0.000 1.045 217 K CA 1.564 57.594 56.287 -0.429 0.000 0.931 217 K CB -0.963 31.070 32.500 -0.779 0.000 0.727 217 K HN 0.623 nan 8.250 nan 0.000 0.458 218 A N 1.951 124.807 122.820 0.061 0.000 1.986 218 A HA -0.179 4.424 4.320 0.473 0.000 0.220 218 A C 2.498 180.210 177.584 0.212 0.000 1.171 218 A CA 2.151 54.334 52.037 0.243 0.000 0.640 218 A CB -0.952 18.157 19.000 0.182 0.000 0.811 218 A HN 0.241 nan 8.150 nan 0.000 0.451 219 V N -2.236 117.714 119.914 0.061 0.000 2.594 219 V HA -0.208 4.196 4.120 0.473 0.000 0.253 219 V C 1.735 177.872 176.094 0.073 0.000 1.069 219 V CA 2.452 64.756 62.300 0.006 0.000 1.082 219 V CB -0.804 30.890 31.823 -0.216 0.000 0.680 219 V HN 0.386 nan 8.190 nan 0.000 0.469 220 D N -0.122 120.227 120.400 -0.085 0.000 2.144 220 D HA -0.115 4.808 4.640 0.473 0.000 0.200 220 D C 1.793 178.088 176.300 -0.008 0.000 0.978 220 D CA 1.716 55.555 54.000 -0.268 0.000 0.833 220 D CB -0.309 39.975 40.800 -0.861 0.000 0.961 220 D HN 0.735 nan 8.370 nan 0.000 0.470 221 W N 0.371 121.866 121.300 0.324 0.000 2.388 221 W HA -0.085 4.860 4.660 0.475 0.000 0.294 221 W C 2.374 179.127 176.519 0.389 0.000 1.212 221 W CA -0.132 57.449 57.345 0.393 0.000 1.271 221 W CB -0.396 29.264 29.460 0.335 0.000 1.126 221 W HN 0.083 nan 8.180 nan 0.000 0.535 222 W N 1.422 122.948 121.300 0.377 0.000 2.381 222 W HA -0.185 4.758 4.660 0.470 0.000 0.301 222 W C 1.996 178.679 176.519 0.274 0.000 1.205 222 W CA 2.269 59.778 57.345 0.273 0.000 1.285 222 W CB -0.912 28.648 29.460 0.168 0.000 1.133 222 W HN -0.094 nan 8.180 nan 0.000 0.521 223 A N 1.238 124.415 122.820 0.595 0.000 1.940 223 A HA -0.227 4.377 4.320 0.473 0.000 0.219 223 A C 2.013 179.887 177.584 0.484 0.000 1.176 223 A CA 1.837 54.215 52.037 0.569 0.000 0.631 223 A CB -1.167 18.157 19.000 0.541 0.000 0.814 223 A HN 0.359 nan 8.150 nan 0.000 0.446 224 L N 0.176 121.686 121.223 0.479 0.000 2.042 224 L HA -0.052 4.572 4.340 0.473 0.000 0.210 224 L C 2.359 179.399 176.870 0.283 0.000 1.076 224 L CA 2.387 57.483 54.840 0.426 0.000 0.749 224 L CB -1.083 41.315 42.059 0.565 0.000 0.893 224 L HN 0.288 nan 8.230 nan 0.000 0.432 225 G N -0.965 107.944 108.800 0.182 0.000 2.446 225 G HA2 -0.220 4.023 3.960 0.473 0.000 0.217 225 G HA3 -0.220 4.023 3.960 0.473 0.000 0.217 225 G C 1.520 176.404 174.900 -0.027 0.000 1.168 225 G CA 1.187 46.291 45.100 0.006 0.000 0.771 225 G HN 0.348 nan 8.290 nan 0.000 0.551 226 V N 0.747 120.603 119.914 -0.097 0.000 2.332 226 V HA -0.164 4.240 4.120 0.473 0.000 0.248 226 V C 2.681 178.767 176.094 -0.014 0.000 1.055 226 V CA 1.718 63.887 62.300 -0.220 0.000 1.038 226 V CB -0.571 30.936 31.823 -0.526 0.000 0.651 226 V HN 0.352 nan 8.190 nan 0.000 0.450 227 L N 0.025 121.427 121.223 0.298 0.000 1.976 227 L HA -0.138 4.485 4.340 0.473 0.000 0.209 227 L C 2.246 179.257 176.870 0.235 0.000 1.071 227 L CA 1.941 57.028 54.840 0.411 0.000 0.746 227 L CB -0.496 41.808 42.059 0.409 0.000 0.890 227 L HN 0.198 nan 8.230 nan 0.000 0.432 228 I N -1.438 119.235 120.570 0.173 0.000 2.194 228 I HA -0.376 4.078 4.170 0.473 0.000 0.246 228 I C 2.415 178.535 176.117 0.005 0.000 1.093 228 I CA 1.816 63.153 61.300 0.061 0.000 1.355 228 I CB -0.555 37.394 38.000 -0.085 0.000 1.046 228 I HN 0.396 nan 8.210 nan 0.000 0.413 229 Y N 1.476 121.730 120.300 -0.076 0.000 2.200 229 Y HA -0.251 4.581 4.550 0.470 0.000 0.290 229 Y C 2.540 178.448 175.900 0.014 0.000 1.137 229 Y CA 1.839 59.942 58.100 0.005 0.000 1.163 229 Y CB -0.328 38.138 38.460 0.010 0.000 0.988 229 Y HN 0.166 nan 8.280 nan 0.000 0.518 230 E N -0.506 119.877 120.200 0.305 0.000 2.106 230 E HA -0.195 4.439 4.350 0.473 0.000 0.192 230 E C 2.131 178.738 176.600 0.012 0.000 0.984 230 E CA 1.323 57.826 56.400 0.172 0.000 0.806 230 E CB -0.132 29.673 29.700 0.174 0.000 0.750 230 E HN 0.526 nan 8.360 nan 0.000 0.458 231 M N -0.218 119.396 119.600 0.023 0.000 2.229 231 M HA -0.093 4.670 4.480 0.473 0.000 0.264 231 M C 2.329 178.575 176.300 -0.089 0.000 1.063 231 M CA 1.314 56.565 55.300 -0.081 0.000 1.114 231 M CB 0.012 32.719 32.600 0.178 0.000 1.387 231 M HN 0.137 nan 8.290 nan 0.000 0.420 232 A N -0.157 122.630 122.820 -0.055 0.000 1.975 232 A HA 0.236 4.839 4.320 0.473 0.000 0.215 232 A C 2.231 179.914 177.584 0.165 0.000 1.170 232 A CA 1.405 53.394 52.037 -0.080 0.000 0.656 232 A CB -0.428 18.242 19.000 -0.551 0.000 0.821 232 A HN 0.448 nan 8.150 nan 0.000 0.449 233 A N -2.379 120.485 122.820 0.073 0.000 2.063 233 A HA 0.441 5.045 4.320 0.473 0.000 0.211 233 A C 1.855 179.188 177.584 -0.418 0.000 1.177 233 A CA 1.320 53.223 52.037 -0.223 0.000 0.759 233 A CB -0.347 18.158 19.000 -0.825 0.000 0.857 233 A HN 1.741 nan 8.150 nan 0.000 0.468 234 G N -2.357 106.261 108.800 -0.304 0.000 2.195 234 G HA2 -0.200 4.044 3.960 0.473 0.000 0.224 234 G HA3 -0.200 4.044 3.960 0.473 0.000 0.224 234 G C 0.047 174.886 174.900 -0.102 0.000 0.990 234 G CA 0.541 45.514 45.100 -0.211 0.000 0.639 234 G HN 1.578 nan 8.290 nan 0.000 0.514 235 Y N -2.251 118.069 120.300 0.034 0.000 2.609 235 Y HA 0.766 5.601 4.550 0.474 0.000 0.336 235 Y C -3.050 172.930 175.900 0.134 0.000 1.129 235 Y CA -3.337 54.756 58.100 -0.012 0.000 1.040 235 Y CB 0.210 38.577 38.460 -0.155 0.000 1.310 235 Y HN 0.055 nan 8.280 nan 0.000 0.460 236 P HA 0.137 nan 4.420 nan 0.000 0.270 236 P C -2.032 175.203 177.300 -0.108 0.000 1.223 236 P CA -1.209 61.936 63.100 0.076 0.000 0.785 236 P CB 0.650 32.423 31.700 0.121 0.000 0.923 237 P HA -0.008 nan 4.420 nan 0.000 0.229 237 P C -0.520 176.091 177.300 -1.148 0.000 1.160 237 P CA 1.240 63.375 63.100 -1.608 0.000 0.777 237 P CB 0.148 30.558 31.700 -2.150 0.000 0.814 238 F N 1.224 121.066 119.950 -0.179 0.000 2.745 238 F HA 0.419 5.229 4.527 0.471 0.000 0.343 238 F C -0.266 175.545 175.800 0.019 0.000 1.196 238 F CA -1.320 56.609 58.000 -0.119 0.000 1.021 238 F CB 1.078 40.034 39.000 -0.074 0.000 1.297 238 F HN -0.234 nan 8.300 nan 0.000 0.486 239 F N 1.050 121.034 119.950 0.057 0.000 2.588 239 F HA 1.021 5.832 4.527 0.473 0.000 0.310 239 F C -0.818 174.978 175.800 -0.006 0.000 1.082 239 F CA -1.384 56.634 58.000 0.029 0.000 0.929 239 F CB 1.467 40.478 39.000 0.019 0.000 1.254 239 F HN 0.604 nan 8.300 nan 0.000 0.455 240 A N 1.735 124.643 122.820 0.146 0.000 2.515 240 A HA 0.477 5.080 4.320 0.473 0.000 0.299 240 A C -0.462 177.178 177.584 0.093 0.000 1.179 240 A CA -0.527 51.529 52.037 0.031 0.000 0.656 240 A CB 0.747 19.705 19.000 -0.070 0.000 1.306 240 A HN 0.771 nan 8.150 nan 0.000 0.459 241 D N -0.187 120.237 120.400 0.039 0.000 2.271 241 D HA 0.048 4.972 4.640 0.473 0.000 0.206 241 D C -0.310 175.990 176.300 -0.000 0.000 0.967 241 D CA 1.125 55.146 54.000 0.034 0.000 0.867 241 D CB 0.369 41.184 40.800 0.025 0.000 0.960 241 D HN 0.358 nan 8.370 nan 0.000 0.509 242 Q N -0.156 119.622 119.800 -0.037 0.000 2.353 242 Q HA 0.267 4.890 4.340 0.473 0.000 0.268 242 Q C -1.901 174.006 176.000 -0.155 0.000 1.045 242 Q CA -2.093 53.669 55.803 -0.069 0.000 0.811 242 Q CB 1.851 30.554 28.738 -0.058 0.000 1.305 242 Q HN -0.178 nan 8.270 nan 0.000 0.447 243 P HA -0.217 nan 4.420 nan 0.000 0.217 243 P C 1.357 178.147 177.300 -0.851 0.000 1.158 243 P CA 1.286 64.091 63.100 -0.491 0.000 0.887 243 P CB 0.195 31.701 31.700 -0.322 0.000 0.792 244 I N -0.823 119.477 120.570 -0.450 0.000 2.248 244 I HA -0.350 4.103 4.170 0.473 0.000 0.248 244 I C 1.997 177.989 176.117 -0.207 0.000 1.107 244 I CA 1.731 62.883 61.300 -0.248 0.000 1.373 244 I CB -0.225 37.746 38.000 -0.048 0.000 1.055 244 I HN 0.018 nan 8.210 nan 0.000 0.418 245 Q N 0.390 120.074 119.800 -0.194 0.000 2.167 245 Q HA -0.150 4.473 4.340 0.473 0.000 0.202 245 Q C 2.231 178.142 176.000 -0.148 0.000 0.970 245 Q CA 1.583 57.307 55.803 -0.131 0.000 0.855 245 Q CB -0.036 28.640 28.738 -0.103 0.000 0.911 245 Q HN 0.593 nan 8.270 nan 0.000 0.438 246 I N -0.193 120.233 120.570 -0.240 0.000 2.163 246 I HA -0.271 4.182 4.170 0.473 0.000 0.240 246 I C 1.786 177.832 176.117 -0.119 0.000 1.081 246 I CA 1.097 62.289 61.300 -0.179 0.000 1.353 246 I CB -0.389 37.482 38.000 -0.215 0.000 1.054 246 I HN 0.173 nan 8.210 nan 0.000 0.407 247 Y N 1.400 121.652 120.300 -0.080 0.000 2.207 247 Y HA -0.229 4.604 4.550 0.471 0.000 0.287 247 Y C 2.497 178.312 175.900 -0.143 0.000 1.156 247 Y CA 0.800 58.824 58.100 -0.127 0.000 1.182 247 Y CB -1.212 37.189 38.460 -0.098 0.000 0.979 247 Y HN 0.285 nan 8.280 nan 0.000 0.521 248 E N 0.226 120.441 120.200 0.025 0.000 2.110 248 E HA -0.188 4.446 4.350 0.473 0.000 0.193 248 E C 2.064 178.632 176.600 -0.053 0.000 0.988 248 E CA 1.229 57.619 56.400 -0.017 0.000 0.804 248 E CB -0.133 29.551 29.700 -0.025 0.000 0.745 248 E HN 0.483 nan 8.360 nan 0.000 0.458 249 K N 0.536 120.895 120.400 -0.068 0.000 2.025 249 K HA -0.096 4.508 4.320 0.473 0.000 0.207 249 K C 2.193 178.662 176.600 -0.218 0.000 1.049 249 K CA 1.021 57.279 56.287 -0.048 0.000 0.933 249 K CB -0.118 32.421 32.500 0.065 0.000 0.714 249 K HN 0.110 nan 8.250 nan 0.000 0.438 250 I N 1.274 121.552 120.570 -0.485 0.000 2.163 250 I HA -0.266 4.188 4.170 0.473 0.000 0.243 250 I C 2.382 178.304 176.117 -0.325 0.000 1.085 250 I CA 1.331 62.177 61.300 -0.757 0.000 1.347 250 I CB -0.544 37.131 38.000 -0.542 0.000 1.044 250 I HN 0.057 nan 8.210 nan 0.000 0.408 251 V N -1.452 118.343 119.914 -0.199 0.000 2.970 251 V HA -0.106 4.298 4.120 0.473 0.000 0.260 251 V C 2.397 178.455 176.094 -0.060 0.000 1.100 251 V CA 1.537 63.759 62.300 -0.131 0.000 1.122 251 V CB -0.721 31.037 31.823 -0.108 0.000 0.721 251 V HN 0.512 nan 8.190 nan 0.000 0.483 252 S N 1.083 116.758 115.700 -0.041 0.000 2.547 252 S HA 0.143 4.897 4.470 0.473 0.000 0.235 252 S C 1.702 176.326 174.600 0.039 0.000 0.980 252 S CA 0.662 58.861 58.200 -0.000 0.000 0.941 252 S CB -1.173 62.029 63.200 0.004 0.000 0.763 252 S HN 2.021 nan 8.310 nan 0.000 0.532 253 G N 1.475 110.321 108.800 0.077 0.000 2.393 253 G HA2 -0.289 3.955 3.960 0.473 0.000 0.299 253 G HA3 -0.289 3.955 3.960 0.473 0.000 0.299 253 G C -0.281 174.687 174.900 0.113 0.000 0.990 253 G CA 0.685 45.866 45.100 0.135 0.000 1.118 253 G HN 0.780 nan 8.290 nan 0.000 0.513 254 K N -0.029 120.451 120.400 0.134 0.000 2.637 254 K HA 0.564 5.168 4.320 0.473 0.000 0.248 254 K C -0.817 175.808 176.600 0.042 0.000 0.971 254 K CA -0.727 55.596 56.287 0.061 0.000 0.858 254 K CB 1.914 34.432 32.500 0.031 0.000 1.170 254 K HN 0.117 nan 8.250 nan 0.000 0.443 255 V N 4.007 123.852 119.914 -0.115 0.000 2.735 255 V HA 0.588 4.992 4.120 0.473 0.000 0.310 255 V C -0.513 175.268 176.094 -0.523 0.000 1.061 255 V CA -1.030 61.049 62.300 -0.367 0.000 0.913 255 V CB 1.953 33.459 31.823 -0.529 0.000 1.005 255 V HN 0.677 nan 8.190 nan 0.000 0.428 256 R N 2.545 122.735 120.500 -0.516 0.000 2.494 256 R HA 0.618 5.242 4.340 0.473 0.000 0.305 256 R C -1.604 174.421 176.300 -0.458 0.000 0.959 256 R CA -0.379 55.473 56.100 -0.412 0.000 0.864 256 R CB 1.942 32.116 30.300 -0.211 0.000 1.159 256 R HN 0.518 nan 8.270 nan 0.000 0.446 257 F N 2.170 122.029 119.950 -0.152 0.000 2.450 257 F HA 0.432 5.242 4.527 0.471 0.000 0.332 257 F C -1.561 173.869 175.800 -0.617 0.000 1.093 257 F CA -2.687 55.049 58.000 -0.440 0.000 1.003 257 F CB 0.698 39.508 39.000 -0.317 0.000 1.151 257 F HN 0.237 nan 8.300 nan 0.000 0.474 258 P HA 0.041 nan 4.420 nan 0.000 0.267 258 P C 0.600 177.544 177.300 -0.595 0.000 1.200 258 P CA 0.108 62.707 63.100 -0.835 0.000 0.772 258 P CB 0.646 31.470 31.700 -1.459 0.000 0.855 259 S N 1.282 116.791 115.700 -0.319 0.000 2.469 259 S HA -0.227 4.526 4.470 0.473 0.000 0.238 259 S C 1.393 175.960 174.600 -0.055 0.000 0.998 259 S CA 1.422 59.542 58.200 -0.134 0.000 0.957 259 S CB -1.201 61.968 63.200 -0.051 0.000 0.764 259 S HN 0.694 nan 8.310 nan 0.000 0.514 260 H N -1.124 117.950 119.070 0.007 0.000 2.548 260 H HA 0.400 5.239 4.556 0.472 0.000 0.265 260 H C -0.092 175.346 175.328 0.183 0.000 0.969 260 H CA -0.893 55.201 56.048 0.077 0.000 1.155 260 H CB -0.708 29.099 29.762 0.075 0.000 1.394 260 H HN 0.272 nan 8.280 nan 0.000 0.570 261 F N 3.135 123.018 119.950 -0.112 0.000 2.543 261 F HA 0.129 4.941 4.527 0.475 0.000 0.375 261 F C 1.049 176.787 175.800 -0.104 0.000 1.075 261 F CA -0.713 57.215 58.000 -0.119 0.000 1.225 261 F CB 0.254 39.058 39.000 -0.326 0.000 1.099 261 F HN 0.300 nan 8.300 nan 0.000 0.561 262 S N 1.661 117.391 115.700 0.050 0.000 2.576 262 S HA 0.050 4.803 4.470 0.473 0.000 0.272 262 S C 1.253 175.826 174.600 -0.044 0.000 1.352 262 S CA -0.293 57.920 58.200 0.022 0.000 1.021 262 S CB 0.888 64.122 63.200 0.057 0.000 0.887 262 S HN 0.560 nan 8.310 nan 0.000 0.542 263 S N 1.208 116.896 115.700 -0.020 0.000 2.382 263 S HA -0.111 4.642 4.470 0.473 0.000 0.228 263 S C 1.398 175.965 174.600 -0.055 0.000 1.027 263 S CA 1.347 59.520 58.200 -0.044 0.000 0.991 263 S CB -0.598 62.595 63.200 -0.012 0.000 0.823 263 S HN 0.787 nan 8.310 nan 0.000 0.469 264 D N 1.252 121.661 120.400 0.016 0.000 2.097 264 D HA -0.069 4.855 4.640 0.473 0.000 0.195 264 D C 1.952 178.220 176.300 -0.054 0.000 0.989 264 D CA 0.664 54.734 54.000 0.116 0.000 0.827 264 D CB -0.521 40.442 40.800 0.272 0.000 0.966 264 D HN 0.233 nan 8.370 nan 0.000 0.456 265 L N 1.454 122.495 121.223 -0.304 0.000 2.042 265 L HA -0.177 4.447 4.340 0.473 0.000 0.210 265 L C 1.881 178.295 176.870 -0.760 0.000 1.076 265 L CA 1.856 56.152 54.840 -0.907 0.000 0.749 265 L CB -0.399 41.072 42.059 -0.981 0.000 0.893 265 L HN -0.130 nan 8.230 nan 0.000 0.432 266 K N -0.647 119.388 120.400 -0.607 0.000 2.097 266 K HA -0.197 4.407 4.320 0.473 0.000 0.206 266 K C 1.982 178.233 176.600 -0.581 0.000 1.049 266 K CA 1.432 57.195 56.287 -0.874 0.000 0.933 266 K CB -0.351 31.715 32.500 -0.724 0.000 0.717 266 K HN 0.564 nan 8.250 nan 0.000 0.442 267 D N 1.179 121.393 120.400 -0.311 0.000 2.097 267 D HA -0.169 4.755 4.640 0.473 0.000 0.197 267 D C 1.917 178.081 176.300 -0.227 0.000 0.984 267 D CA 0.735 54.647 54.000 -0.147 0.000 0.826 267 D CB 0.100 40.919 40.800 0.031 0.000 0.973 267 D HN 0.095 nan 8.370 nan 0.000 0.460 268 L N 0.536 121.542 121.223 -0.362 0.000 2.079 268 L HA -0.198 4.425 4.340 0.473 0.000 0.210 268 L C 2.376 178.948 176.870 -0.496 0.000 1.081 268 L CA 1.035 55.465 54.840 -0.683 0.000 0.752 268 L CB -0.334 41.115 42.059 -1.016 0.000 0.896 268 L HN 0.113 nan 8.230 nan 0.000 0.433 269 L N -0.132 120.833 121.223 -0.430 0.000 2.109 269 L HA -0.095 4.529 4.340 0.473 0.000 0.207 269 L C 2.736 179.567 176.870 -0.066 0.000 1.086 269 L CA 1.441 56.148 54.840 -0.221 0.000 0.760 269 L CB -0.704 41.275 42.059 -0.133 0.000 0.910 269 L HN 0.171 nan 8.230 nan 0.000 0.437 270 R N -0.655 119.813 120.500 -0.053 0.000 2.148 270 R HA -0.113 4.511 4.340 0.473 0.000 0.227 270 R C 1.682 177.950 176.300 -0.054 0.000 1.103 270 R CA 1.285 57.418 56.100 0.054 0.000 0.983 270 R CB -0.327 30.012 30.300 0.067 0.000 0.874 270 R HN 0.439 nan 8.270 nan 0.000 0.451 271 N N -0.462 118.098 118.700 -0.233 0.000 2.395 271 N HA -0.046 4.977 4.740 0.473 0.000 0.175 271 N C 1.046 176.467 175.510 -0.149 0.000 1.029 271 N CA 0.412 53.256 53.050 -0.344 0.000 0.897 271 N CB 0.178 37.959 38.487 -1.178 0.000 0.991 271 N HN -0.003 nan 8.380 nan 0.000 0.441 272 L N 0.281 121.426 121.223 -0.129 0.000 2.084 272 L HA 0.185 4.808 4.340 0.473 0.000 0.202 272 L C 0.769 177.635 176.870 -0.006 0.000 1.074 272 L CA 1.150 56.007 54.840 0.028 0.000 0.757 272 L CB -0.575 41.492 42.059 0.013 0.000 0.918 272 L HN 0.164 nan 8.230 nan 0.000 0.444 273 L N 0.624 121.716 121.223 -0.218 0.000 2.912 273 L HA 0.080 4.703 4.340 0.473 0.000 0.246 273 L C 0.136 176.998 176.870 -0.012 0.000 1.371 273 L CA -0.223 54.240 54.840 -0.628 0.000 1.196 273 L CB -0.719 40.994 42.059 -0.576 0.000 1.596 273 L HN 0.215 nan 8.230 nan 0.000 0.429 274 Q N 0.007 119.979 119.800 0.287 0.000 2.322 274 Q HA 0.137 4.760 4.340 0.473 0.000 0.256 274 Q C 0.657 176.953 176.000 0.494 0.000 0.960 274 Q CA 0.005 56.013 55.803 0.343 0.000 0.934 274 Q CB 1.672 30.556 28.738 0.243 0.000 1.200 274 Q HN 0.184 nan 8.270 nan 0.000 0.435 275 V N 2.950 123.105 119.914 0.401 0.000 2.626 275 V HA -0.134 4.269 4.120 0.473 0.000 0.252 275 V C 0.477 176.638 176.094 0.112 0.000 1.067 275 V CA 1.653 64.080 62.300 0.213 0.000 1.081 275 V CB -0.465 31.437 31.823 0.132 0.000 0.686 275 V HN 0.819 nan 8.190 nan 0.000 0.468 276 D N 0.022 120.503 120.400 0.136 0.000 2.393 276 D HA 0.146 5.070 4.640 0.473 0.000 0.232 276 D C 0.824 177.193 176.300 0.115 0.000 1.192 276 D CA -0.286 53.773 54.000 0.099 0.000 0.882 276 D CB 0.934 41.790 40.800 0.094 0.000 1.038 276 D HN -0.056 nan 8.370 nan 0.000 0.499 277 L N 3.145 124.421 121.223 0.088 0.000 2.447 277 L HA -0.097 4.526 4.340 0.473 0.000 0.225 277 L C 2.194 179.119 176.870 0.092 0.000 1.148 277 L CA 1.419 56.317 54.840 0.096 0.000 0.808 277 L CB -0.794 41.301 42.059 0.060 0.000 0.928 277 L HN 0.506 nan 8.230 nan 0.000 0.448 278 T N -1.454 113.148 114.554 0.080 0.000 3.023 278 T HA -0.050 4.584 4.350 0.473 0.000 0.266 278 T C 1.223 175.976 174.700 0.089 0.000 1.093 278 T CA 0.922 63.064 62.100 0.070 0.000 1.129 278 T CB 0.015 68.917 68.868 0.057 0.000 0.899 278 T HN 0.303 nan 8.240 nan 0.000 0.491 279 K N 0.945 121.416 120.400 0.119 0.000 2.972 279 K HA 0.267 4.871 4.320 0.473 0.000 0.209 279 K C -0.109 176.619 176.600 0.214 0.000 1.128 279 K CA -0.248 56.129 56.287 0.151 0.000 1.024 279 K CB 1.072 33.652 32.500 0.134 0.000 0.754 279 K HN 0.013 nan 8.250 nan 0.000 0.454 280 R N 1.277 121.909 120.500 0.221 0.000 2.295 280 R HA 0.243 4.866 4.340 0.473 0.000 0.324 280 R C -0.725 175.766 176.300 0.319 0.000 0.968 280 R CA -0.618 55.652 56.100 0.284 0.000 0.837 280 R CB 0.500 30.973 30.300 0.288 0.000 1.133 280 R HN -0.130 nan 8.270 nan 0.000 0.450 281 F N 2.721 122.699 119.950 0.046 0.000 2.635 281 F HA 0.059 4.868 4.527 0.470 0.000 0.379 281 F C 1.743 177.409 175.800 -0.225 0.000 1.094 281 F CA 2.078 60.043 58.000 -0.058 0.000 1.300 281 F CB 0.697 39.675 39.000 -0.037 0.000 1.035 281 F HN 0.934 nan 8.300 nan 0.000 0.581 282 G N 2.708 111.300 108.800 -0.346 0.000 2.258 282 G HA2 -0.354 3.890 3.960 0.473 0.000 0.233 282 G HA3 -0.354 3.890 3.960 0.473 0.000 0.233 282 G C 0.705 175.475 174.900 -0.217 0.000 1.006 282 G CA 0.300 44.951 45.100 -0.749 0.000 0.620 282 G HN 0.679 nan 8.290 nan 0.000 0.511 283 N N 0.383 119.063 118.700 -0.033 0.000 2.467 283 N HA 0.533 5.556 4.740 0.473 0.000 0.278 283 N C 0.288 175.808 175.510 0.016 0.000 1.306 283 N CA -0.124 52.961 53.050 0.059 0.000 0.905 283 N CB -0.006 38.563 38.487 0.136 0.000 1.236 283 N HN 0.503 nan 8.380 nan 0.000 0.509 284 L N -0.316 120.879 121.223 -0.047 0.000 2.235 284 L HA 0.472 5.095 4.340 0.473 0.000 0.260 284 L C 1.266 178.097 176.870 -0.065 0.000 1.025 284 L CA -1.068 53.740 54.840 -0.053 0.000 0.836 284 L CB 0.965 42.967 42.059 -0.095 0.000 1.395 284 L HN -0.066 nan 8.230 nan 0.000 0.443 285 K N -0.549 119.817 120.400 -0.056 0.000 2.152 285 K HA -0.123 4.481 4.320 0.473 0.000 0.206 285 K C 1.002 177.559 176.600 -0.072 0.000 1.048 285 K CA 1.571 57.828 56.287 -0.051 0.000 0.933 285 K CB -0.586 31.890 32.500 -0.039 0.000 0.721 285 K HN 0.354 nan 8.250 nan 0.000 0.447 286 N N 1.154 119.788 118.700 -0.109 0.000 2.434 286 N HA 0.067 5.091 4.740 0.473 0.000 0.196 286 N C 0.931 176.345 175.510 -0.161 0.000 1.183 286 N CA 0.835 53.805 53.050 -0.134 0.000 0.849 286 N CB 0.073 38.459 38.487 -0.169 0.000 0.992 286 N HN 0.461 nan 8.380 nan 0.000 0.460 287 G N 1.308 110.024 108.800 -0.139 0.000 2.629 287 G HA2 -0.408 3.836 3.960 0.473 0.000 0.335 287 G HA3 -0.408 3.836 3.960 0.473 0.000 0.335 287 G C 1.276 176.023 174.900 -0.256 0.000 1.347 287 G CA 1.229 46.245 45.100 -0.139 0.000 0.979 287 G HN 0.364 nan 8.290 nan 0.000 0.534 288 V N 0.386 120.161 119.914 -0.232 0.000 2.720 288 V HA -0.136 4.267 4.120 0.473 0.000 0.256 288 V C 2.344 178.235 176.094 -0.339 0.000 1.082 288 V CA 2.804 64.886 62.300 -0.363 0.000 1.101 288 V CB -0.610 31.096 31.823 -0.195 0.000 0.693 288 V HN 0.647 nan 8.190 nan 0.000 0.479 289 N N 1.117 119.663 118.700 -0.258 0.000 2.272 289 N HA -0.175 4.849 4.740 0.473 0.000 0.185 289 N C 1.445 176.828 175.510 -0.213 0.000 1.014 289 N CA 1.822 54.739 53.050 -0.222 0.000 0.870 289 N CB -0.548 37.843 38.487 -0.160 0.000 0.975 289 N HN 0.604 nan 8.380 nan 0.000 0.433 290 D N 0.572 120.773 120.400 -0.332 0.000 2.263 290 D HA -0.051 4.872 4.640 0.473 0.000 0.208 290 D C 1.896 178.029 176.300 -0.278 0.000 0.971 290 D CA 0.518 54.203 54.000 -0.525 0.000 0.867 290 D CB 0.186 40.362 40.800 -1.040 0.000 0.929 290 D HN 0.403 nan 8.370 nan 0.000 0.492 291 I N 0.241 120.739 120.570 -0.119 0.000 2.685 291 I HA -0.094 4.360 4.170 0.473 0.000 0.251 291 I C 2.236 178.501 176.117 0.247 0.000 1.102 291 I CA 0.220 61.636 61.300 0.194 0.000 1.442 291 I CB 0.050 38.046 38.000 -0.006 0.000 1.194 291 I HN -0.219 nan 8.210 nan 0.000 0.448 292 K N 1.093 121.430 120.400 -0.105 0.000 2.113 292 K HA -0.142 4.461 4.320 0.473 0.000 0.208 292 K C 1.217 178.007 176.600 0.316 0.000 1.047 292 K CA 1.338 57.534 56.287 -0.152 0.000 0.928 292 K CB -0.249 31.822 32.500 -0.715 0.000 0.716 292 K HN 0.304 nan 8.250 nan 0.000 0.446 293 N N 0.581 119.397 118.700 0.194 0.000 2.383 293 N HA -0.077 4.946 4.740 0.473 0.000 0.192 293 N C 0.087 175.775 175.510 0.297 0.000 1.141 293 N CA 0.249 53.431 53.050 0.220 0.000 0.851 293 N CB -0.039 38.500 38.487 0.088 0.000 0.976 293 N HN 0.260 nan 8.380 nan 0.000 0.465 294 H N 1.572 120.863 119.070 0.368 0.000 2.652 294 H HA 0.093 4.933 4.556 0.474 0.000 0.349 294 H C 0.747 176.279 175.328 0.340 0.000 1.099 294 H CA 0.343 56.626 56.048 0.393 0.000 1.417 294 H CB 1.338 31.418 29.762 0.529 0.000 1.457 294 H HN -0.204 nan 8.280 nan 0.000 0.568 295 K N 3.222 123.556 120.400 -0.111 0.000 2.052 295 K HA -0.244 4.360 4.320 0.473 0.000 0.215 295 K C 1.858 178.637 176.600 0.298 0.000 1.053 295 K CA 2.238 58.561 56.287 0.060 0.000 0.934 295 K CB -0.500 31.943 32.500 -0.096 0.000 0.717 295 K HN 0.648 nan 8.250 nan 0.000 0.450 296 W N -0.080 121.449 121.300 0.381 0.000 2.321 296 W HA -0.184 4.755 4.660 0.466 0.000 0.285 296 W C 0.684 177.110 176.519 -0.156 0.000 1.213 296 W CA 1.382 58.729 57.345 0.003 0.000 1.205 296 W CB -0.114 29.194 29.460 -0.253 0.000 1.134 296 W HN 0.014 nan 8.180 nan 0.000 0.549 297 F N -0.302 119.770 119.950 0.203 0.000 2.639 297 F HA 0.329 5.139 4.527 0.471 0.000 0.300 297 F C 1.958 177.737 175.800 -0.036 0.000 1.109 297 F CA 0.192 58.190 58.000 -0.004 0.000 1.335 297 F CB -1.002 38.178 39.000 0.301 0.000 1.014 297 F HN -0.079 nan 8.300 nan 0.000 0.537 298 A N 0.151 123.035 122.820 0.107 0.000 1.883 298 A HA -0.241 4.363 4.320 0.473 0.000 0.217 298 A C 2.354 179.924 177.584 -0.023 0.000 1.186 298 A CA 2.526 54.598 52.037 0.058 0.000 0.624 298 A CB -1.235 17.779 19.000 0.024 0.000 0.822 298 A HN 0.383 nan 8.150 nan 0.000 0.444 299 T N -2.889 111.605 114.554 -0.100 0.000 3.072 299 T HA 0.044 4.678 4.350 0.473 0.000 0.266 299 T C 0.697 175.294 174.700 -0.172 0.000 1.127 299 T CA 1.039 63.061 62.100 -0.130 0.000 1.107 299 T CB -0.777 67.993 68.868 -0.164 0.000 0.910 299 T HN 0.253 nan 8.240 nan 0.000 0.513 300 T N 3.644 118.063 114.554 -0.225 0.000 2.752 300 T HA 0.173 4.806 4.350 0.473 0.000 0.295 300 T C -0.348 174.063 174.700 -0.482 0.000 0.923 300 T CA -0.359 61.488 62.100 -0.421 0.000 1.112 300 T CB 0.689 69.148 68.868 -0.682 0.000 0.884 300 T HN 0.223 nan 8.240 nan 0.000 0.525 301 D N 2.690 122.887 120.400 -0.339 0.000 2.479 301 D HA 0.120 5.044 4.640 0.473 0.000 0.218 301 D C 0.470 176.670 176.300 -0.167 0.000 1.131 301 D CA -0.744 53.149 54.000 -0.178 0.000 0.916 301 D CB 0.282 41.040 40.800 -0.071 0.000 1.022 301 D HN 0.596 nan 8.370 nan 0.000 0.515 302 W N 3.339 124.652 121.300 0.021 0.000 2.318 302 W HA -0.236 4.696 4.660 0.454 0.000 0.313 302 W C 2.175 178.730 176.519 0.061 0.000 1.221 302 W CA 0.080 57.442 57.345 0.028 0.000 1.266 302 W CB -0.184 29.275 29.460 -0.002 0.000 1.150 302 W HN 0.425 nan 8.180 nan 0.000 0.496 303 I N 0.378 121.085 120.570 0.228 0.000 2.163 303 I HA -0.283 4.171 4.170 0.473 0.000 0.243 303 I C 2.506 178.711 176.117 0.145 0.000 1.085 303 I CA 1.840 63.218 61.300 0.130 0.000 1.347 303 I CB -2.031 36.003 38.000 0.057 0.000 1.044 303 I HN 0.024 nan 8.210 nan 0.000 0.408 304 A N 0.842 123.724 122.820 0.104 0.000 1.978 304 A HA -0.166 4.438 4.320 0.473 0.000 0.220 304 A C 2.233 179.906 177.584 0.149 0.000 1.170 304 A CA 1.226 53.319 52.037 0.093 0.000 0.636 304 A CB -0.478 18.551 19.000 0.047 0.000 0.810 304 A HN 0.289 nan 8.150 nan 0.000 0.448 305 I N -1.823 118.852 120.570 0.174 0.000 2.233 305 I HA -0.166 4.288 4.170 0.473 0.000 0.243 305 I C 2.364 178.718 176.117 0.394 0.000 1.093 305 I CA 1.356 62.808 61.300 0.253 0.000 1.380 305 I CB -1.480 36.599 38.000 0.132 0.000 1.067 305 I HN 0.583 nan 8.210 nan 0.000 0.413 306 Y N 2.235 122.668 120.300 0.221 0.000 2.256 306 Y HA -0.236 4.618 4.550 0.507 0.000 0.288 306 Y C 2.456 178.275 175.900 -0.135 0.000 1.155 306 Y CA 1.715 59.850 58.100 0.057 0.000 1.203 306 Y CB -0.255 38.170 38.460 -0.059 0.000 0.980 306 Y HN 0.277 nan 8.280 nan 0.000 0.530 307 Q N 0.031 119.897 119.800 0.111 0.000 2.432 307 Q HA 0.068 4.692 4.340 0.473 0.000 0.205 307 Q C 0.123 176.031 176.000 -0.153 0.000 0.945 307 Q CA 0.412 56.196 55.803 -0.032 0.000 0.924 307 Q CB 0.207 28.983 28.738 0.062 0.000 1.016 307 Q HN 0.383 nan 8.270 nan 0.000 0.503 308 R N -0.286 120.134 120.500 -0.133 0.000 3.532 308 R HA -0.200 4.423 4.340 0.473 0.000 0.284 308 R C 0.329 176.608 176.300 -0.034 0.000 1.140 308 R CA 0.589 56.483 56.100 -0.343 0.000 0.768 308 R CB -1.376 28.477 30.300 -0.746 0.000 1.252 308 R HN 0.228 nan 8.270 nan 0.000 0.454 309 K N 0.043 120.493 120.400 0.084 0.000 2.284 309 K HA 0.113 4.716 4.320 0.473 0.000 0.198 309 K C 0.880 177.556 176.600 0.126 0.000 1.048 309 K CA 0.540 56.873 56.287 0.076 0.000 0.987 309 K CB 0.509 33.038 32.500 0.048 0.000 0.800 309 K HN -0.047 nan 8.250 nan 0.000 0.486 310 V N 3.675 123.715 119.914 0.211 0.000 2.843 310 V HA -0.071 4.333 4.120 0.473 0.000 0.305 310 V C -0.003 176.179 176.094 0.147 0.000 1.065 310 V CA -0.144 62.256 62.300 0.166 0.000 1.116 310 V CB 0.683 32.629 31.823 0.206 0.000 0.968 310 V HN 0.307 nan 8.190 nan 0.000 0.487 311 E N 3.295 123.474 120.200 -0.035 0.000 2.324 311 E HA 0.489 5.123 4.350 0.473 0.000 0.271 311 E C 0.081 176.430 176.600 -0.418 0.000 1.028 311 E CA -0.229 56.086 56.400 -0.142 0.000 0.890 311 E CB 0.245 29.847 29.700 -0.164 0.000 1.004 311 E HN 0.765 nan 8.360 nan 0.000 0.431 312 A N 5.491 128.056 122.820 -0.424 0.000 2.450 312 A HA 0.238 4.842 4.320 0.473 0.000 0.255 312 A C -1.083 176.057 177.584 -0.741 0.000 1.096 312 A CA -1.086 50.450 52.037 -0.835 0.000 0.778 312 A CB 0.029 18.814 19.000 -0.358 0.000 1.031 312 A HN 0.687 nan 8.150 nan 0.000 0.494 313 P HA -0.019 nan 4.420 nan 0.000 0.226 313 P C -0.193 176.779 177.300 -0.548 0.000 1.153 313 P CA 1.028 63.652 63.100 -0.793 0.000 0.777 313 P CB 0.065 31.100 31.700 -1.108 0.000 0.794 314 F N 0.544 120.116 119.950 -0.630 0.000 2.588 314 F HA 0.474 5.282 4.527 0.468 0.000 0.314 314 F C -1.461 174.187 175.800 -0.253 0.000 1.134 314 F CA -1.534 56.233 58.000 -0.388 0.000 0.961 314 F CB 1.446 40.233 39.000 -0.354 0.000 1.239 314 F HN -0.363 nan 8.300 nan 0.000 0.448 315 I N 8.068 128.356 120.570 -0.470 0.000 2.464 315 I HA 0.251 4.704 4.170 0.473 0.000 0.277 315 I C -2.311 173.551 176.117 -0.426 0.000 1.040 315 I CA -1.865 59.269 61.300 -0.277 0.000 1.153 315 I CB 1.394 39.272 38.000 -0.203 0.000 1.274 315 I HN 0.381 nan 8.210 nan 0.000 0.469 316 P HA 0.127 nan 4.420 nan 0.000 0.267 316 P C -0.288 176.972 177.300 -0.067 0.000 1.209 316 P CA -0.227 62.803 63.100 -0.117 0.000 0.763 316 P CB 1.421 33.232 31.700 0.185 0.000 0.816 317 K N 3.710 124.093 120.400 -0.029 0.000 2.098 317 K HA 0.471 5.075 4.320 0.473 0.000 0.258 317 K C -0.085 176.673 176.600 0.264 0.000 0.973 317 K CA -0.746 55.595 56.287 0.090 0.000 0.898 317 K CB 0.995 33.535 32.500 0.066 0.000 1.057 317 K HN 0.601 nan 8.250 nan 0.000 0.447 318 F N -0.264 119.712 119.950 0.043 0.000 2.551 318 F HA 0.490 5.310 4.527 0.488 0.000 0.316 318 F C 0.311 176.145 175.800 0.058 0.000 1.089 318 F CA -1.262 56.781 58.000 0.071 0.000 0.915 318 F CB 1.235 40.294 39.000 0.098 0.000 1.186 318 F HN 0.180 nan 8.300 nan 0.000 0.456 319 K N 2.510 122.913 120.400 0.005 0.000 2.706 319 K HA 0.465 5.068 4.320 0.473 0.000 0.217 319 K C 0.190 176.595 176.600 -0.325 0.000 1.019 319 K CA 0.441 56.654 56.287 -0.124 0.000 1.181 319 K CB -0.247 32.236 32.500 -0.029 0.000 0.940 319 K HN 1.011 nan 8.250 nan 0.000 0.491 320 G N 0.685 108.985 108.800 -0.833 0.000 2.381 320 G HA2 -0.089 4.154 3.960 0.473 0.000 0.672 320 G HA3 -0.089 4.154 3.960 0.473 0.000 0.672 320 G C -3.087 171.378 174.900 -0.724 0.000 1.324 320 G CA -1.291 43.310 45.100 -0.832 0.000 0.975 320 G HN -0.037 nan 8.290 nan 0.000 0.593 321 P HA 0.415 nan 4.420 nan 0.000 0.271 321 P C 1.055 178.306 177.300 -0.081 0.000 1.220 321 P CA 1.641 64.770 63.100 0.049 0.000 0.768 321 P CB 1.030 32.839 31.700 0.181 0.000 0.848 322 G N 2.166 110.797 108.800 -0.282 0.000 2.213 322 G HA2 -0.214 4.029 3.960 0.473 0.000 0.236 322 G HA3 -0.214 4.029 3.960 0.473 0.000 0.236 322 G C 0.129 174.944 174.900 -0.142 0.000 0.991 322 G CA 0.143 44.901 45.100 -0.569 0.000 0.629 322 G HN 0.695 nan 8.290 nan 0.000 0.517 323 D N 1.202 121.639 120.400 0.062 0.000 2.458 323 D HA 0.445 5.369 4.640 0.473 0.000 0.243 323 D C 1.498 177.985 176.300 0.312 0.000 1.146 323 D CA 1.228 55.325 54.000 0.161 0.000 0.877 323 D CB 0.861 41.776 40.800 0.191 0.000 1.176 323 D HN 0.497 nan 8.370 nan 0.000 0.461 324 T N -0.728 113.988 114.554 0.270 0.000 3.288 324 T HA 0.089 4.722 4.350 0.473 0.000 0.293 324 T C 1.296 176.233 174.700 0.394 0.000 1.008 324 T CA 0.188 62.527 62.100 0.399 0.000 0.929 324 T CB -0.568 68.434 68.868 0.223 0.000 1.152 324 T HN 0.239 nan 8.240 nan 0.000 0.517 325 S N 1.403 117.280 115.700 0.295 0.000 2.547 325 S HA -0.022 4.731 4.470 0.473 0.000 0.235 325 S C 1.391 176.111 174.600 0.201 0.000 0.980 325 S CA 0.286 58.617 58.200 0.217 0.000 0.941 325 S CB -0.542 62.759 63.200 0.168 0.000 0.763 325 S HN 0.502 nan 8.310 nan 0.000 0.532 326 N N 0.207 119.050 118.700 0.238 0.000 2.280 326 N HA 0.331 5.354 4.740 0.473 0.000 0.192 326 N C -0.945 174.440 175.510 -0.208 0.000 1.109 326 N CA 0.165 53.230 53.050 0.025 0.000 0.855 326 N CB 0.165 38.653 38.487 0.002 0.000 0.974 326 N HN 0.416 nan 8.380 nan 0.000 0.482 327 F N 0.420 120.464 119.950 0.157 0.000 2.561 327 F HA 0.329 5.133 4.527 0.462 0.000 0.321 327 F C 0.954 176.847 175.800 0.156 0.000 1.065 327 F CA -1.062 57.045 58.000 0.179 0.000 0.934 327 F CB 1.460 40.603 39.000 0.238 0.000 1.215 327 F HN -0.255 nan 8.300 nan 0.000 0.471 328 D N 0.706 121.319 120.400 0.355 0.000 2.384 328 D HA 0.071 4.994 4.640 0.473 0.000 0.244 328 D C -0.999 175.368 176.300 0.112 0.000 1.251 328 D CA 0.224 54.299 54.000 0.125 0.000 0.961 328 D CB 0.760 41.519 40.800 -0.069 0.000 1.116 328 D HN 0.409 nan 8.370 nan 0.000 0.484 329 D N 0.250 120.601 120.400 -0.081 0.000 2.193 329 D HA 0.286 5.209 4.640 0.473 0.000 0.244 329 D C -0.628 175.542 176.300 -0.216 0.000 1.064 329 D CA -0.064 53.926 54.000 -0.015 0.000 0.845 329 D CB 0.946 41.751 40.800 0.009 0.000 1.148 329 D HN 0.222 nan 8.370 nan 0.000 0.464 330 Y N 0.038 120.370 120.300 0.054 0.000 2.562 330 Y HA 0.171 5.004 4.550 0.472 0.000 0.343 330 Y C 0.799 176.717 175.900 0.030 0.000 1.025 330 Y CA -1.219 56.905 58.100 0.040 0.000 1.082 330 Y CB 1.100 39.581 38.460 0.035 0.000 1.264 330 Y HN 0.259 nan 8.280 nan 0.000 0.478 331 E N 0.903 121.209 120.200 0.178 0.000 2.392 331 E HA 0.119 4.753 4.350 0.473 0.000 0.264 331 E C -1.014 175.649 176.600 0.105 0.000 1.024 331 E CA -0.576 55.888 56.400 0.107 0.000 0.903 331 E CB 0.667 30.414 29.700 0.078 0.000 0.963 331 E HN 0.343 nan 8.360 nan 0.000 0.432 332 E N 3.220 123.465 120.200 0.074 0.000 2.152 332 E HA 0.107 4.741 4.350 0.473 0.000 0.285 332 E C -0.911 175.715 176.600 0.044 0.000 1.043 332 E CA -0.454 55.980 56.400 0.058 0.000 0.839 332 E CB 0.989 30.720 29.700 0.050 0.000 1.069 332 E HN 0.450 nan 8.360 nan 0.000 0.399 333 E N 2.060 122.282 120.200 0.036 0.000 2.156 333 E HA 0.231 4.864 4.350 0.473 0.000 0.279 333 E C -0.028 176.587 176.600 0.026 0.000 0.965 333 E CA -0.742 55.674 56.400 0.027 0.000 0.789 333 E CB 1.018 30.730 29.700 0.019 0.000 1.098 333 E HN 0.087 nan 8.360 nan 0.000 0.397 334 E N 1.289 121.505 120.200 0.027 0.000 2.418 334 E HA 0.061 4.695 4.350 0.473 0.000 0.261 334 E C -0.323 176.296 176.600 0.032 0.000 1.070 334 E CA -0.381 56.037 56.400 0.030 0.000 0.931 334 E CB 0.812 30.529 29.700 0.028 0.000 0.954 334 E HN 0.491 nan 8.360 nan 0.000 0.439 335 I N 3.149 123.746 120.570 0.044 0.000 2.287 335 I HA 0.107 4.561 4.170 0.473 0.000 0.290 335 I C -0.318 175.834 176.117 0.058 0.000 1.069 335 I CA -0.192 61.142 61.300 0.058 0.000 1.237 335 I CB 0.064 38.122 38.000 0.097 0.000 1.418 335 I HN 0.243 nan 8.210 nan 0.000 0.481 336 R N 4.858 125.384 120.500 0.043 0.000 2.312 336 R HA 0.760 5.384 4.340 0.473 0.000 0.311 336 R C -0.777 175.550 176.300 0.045 0.000 1.004 336 R CA -0.456 55.668 56.100 0.039 0.000 0.902 336 R CB 1.660 31.976 30.300 0.026 0.000 1.073 336 R HN 0.483 nan 8.270 nan 0.000 0.457 340 N N 3.114 121.826 118.700 0.021 0.000 2.284 340 N HA 0.318 5.342 4.740 0.473 0.000 0.300 340 N C -0.923 174.602 175.510 0.026 0.000 1.047 340 N CA -0.424 52.639 53.050 0.022 0.000 0.821 340 N CB 2.549 41.048 38.487 0.019 0.000 1.337 340 N HN 0.247 nan 8.380 nan 0.000 0.482 341 E N 1.555 121.772 120.200 0.029 0.000 2.414 341 E HA -0.003 4.630 4.350 0.473 0.000 0.263 341 E C -0.664 175.958 176.600 0.037 0.000 1.000 341 E CA 0.150 56.572 56.400 0.036 0.000 0.914 341 E CB 0.513 30.238 29.700 0.041 0.000 0.948 341 E HN 0.179 nan 8.360 nan 0.000 0.444 342 K N 2.644 123.068 120.400 0.040 0.000 2.270 342 K HA 0.243 4.846 4.320 0.473 0.000 0.255 342 K C -0.343 176.310 176.600 0.089 0.000 0.936 342 K CA -0.691 55.623 56.287 0.046 0.000 0.809 342 K CB 1.579 34.094 32.500 0.027 0.000 1.131 342 K HN 0.748 nan 8.250 nan 0.000 0.427 343 C N 1.989 121.350 119.300 0.101 0.000 4.028 343 C HA -0.144 4.599 4.460 0.473 0.000 0.300 343 C C 1.926 177.027 174.990 0.184 0.000 1.399 343 C CA 0.574 59.683 59.018 0.151 0.000 2.051 343 C CB -2.448 25.478 27.740 0.309 0.000 1.318 343 C HN 1.097 nan 8.230 nan 0.000 0.696 344 G N 1.744 110.607 108.800 0.106 0.000 2.453 344 G HA2 -0.243 4.001 3.960 0.473 0.000 0.215 344 G HA3 -0.243 4.001 3.960 0.473 0.000 0.215 344 G C 1.428 176.371 174.900 0.072 0.000 1.201 344 G CA 1.010 46.171 45.100 0.101 0.000 0.784 344 G HN 0.852 nan 8.290 nan 0.000 0.545 345 K N 0.482 120.893 120.400 0.019 0.000 2.147 345 K HA -0.007 4.596 4.320 0.473 0.000 0.205 345 K C 2.023 178.573 176.600 -0.083 0.000 1.049 345 K CA 1.661 57.937 56.287 -0.019 0.000 0.936 345 K CB -0.197 32.286 32.500 -0.029 0.000 0.722 345 K HN 0.271 nan 8.250 nan 0.000 0.446 346 E N 0.215 120.313 120.200 -0.170 0.000 2.204 346 E HA -0.062 4.572 4.350 0.473 0.000 0.194 346 E C 0.415 176.637 176.600 -0.629 0.000 0.989 346 E CA 0.970 57.103 56.400 -0.445 0.000 0.824 346 E CB 0.007 29.308 29.700 -0.665 0.000 0.756 346 E HN 0.386 nan 8.360 nan 0.000 0.477 347 F N -0.405 119.547 119.950 0.002 0.000 2.735 347 F HA 0.213 5.023 4.527 0.472 0.000 0.304 347 F C 1.334 177.183 175.800 0.081 0.000 1.119 347 F CA -0.181 57.841 58.000 0.036 0.000 1.280 347 F CB 0.076 39.061 39.000 -0.025 0.000 0.994 347 F HN -0.134 nan 8.300 nan 0.000 0.520 348 T N -0.394 114.243 114.554 0.139 0.000 2.699 348 T HA -0.290 4.343 4.350 0.473 0.000 0.268 348 T C 1.783 176.555 174.700 0.120 0.000 1.036 348 T CA 2.060 64.227 62.100 0.112 0.000 1.147 348 T CB -0.288 68.607 68.868 0.045 0.000 0.862 348 T HN 0.593 nan 8.240 nan 0.000 0.446 349 E N 0.115 120.378 120.200 0.106 0.000 2.502 349 E HA 0.100 4.734 4.350 0.473 0.000 0.194 349 E C 0.716 177.373 176.600 0.095 0.000 1.062 349 E CA -0.368 56.069 56.400 0.062 0.000 0.867 349 E CB -0.251 29.447 29.700 -0.003 0.000 0.888 349 E HN 0.451 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.998 119.950 0.080 0.000 2.286 350 F HA 0.000 4.810 4.527 0.471 0.000 0.279 350 F CA 0.000 58.048 58.000 0.080 0.000 1.383 350 F CB 0.000 39.069 39.000 0.115 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574