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 1rej_1_A DATA FIRST_RESID 16 DATA SEQUENCE KEFLAKAKED FLKKWETPSQ NTAQLDQFDR IKTLGTGSFG RVMLVKHKES DATA SEQUENCE GNHYAMKILD KQKVVKLKQI EHTLNEKRIL QAVNFPFLVK LEFSFKDNSN DATA SEQUENCE LYMVMEYVAG GEMFSHLRRI GRFSEPHARF YAAQIVLTFE YLHSLDLIYR DATA SEQUENCE DLKPENLLID QQGYIQVTDF GFAKRVKGRT WXLCGTPEYL APEIILSKGY DATA SEQUENCE NKAVDWWALG VLIYEMAAGY PPFFADQPIQ IYEKIVSGKV RFPSHFSSDL DATA SEQUENCE KDLLRNLLQV DLTKRFGNLK NGVNDIKNHK WFATTDWIAI YQRKVEAPFI DATA SEQUENCE PKFKGPGDTS NFDDYEEEEI RVXINEKCGK EFTEF 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.626 176.600 0.043 0.000 0.988 16 K CA 0.000 56.308 56.287 0.034 0.000 0.838 16 K CB 0.000 32.542 32.500 0.070 0.000 1.064 17 E N -0.015 120.230 120.200 0.074 0.000 2.107 17 E HA 0.105 4.458 4.350 0.004 0.000 0.191 17 E C 1.728 178.408 176.600 0.133 0.000 0.982 17 E CA 1.857 58.308 56.400 0.085 0.000 0.809 17 E CB -0.435 29.317 29.700 0.088 0.000 0.756 17 E HN 1.044 nan 8.360 nan 0.000 0.459 18 F N 0.866 120.825 119.950 0.015 0.000 2.146 18 F HA 0.089 4.618 4.527 0.004 0.000 0.298 18 F C 2.092 177.929 175.800 0.061 0.000 1.096 18 F CA 1.100 59.120 58.000 0.035 0.000 1.275 18 F CB -0.246 38.753 39.000 -0.001 0.000 1.008 18 F HN 0.131 nan 8.300 nan 0.000 0.480 19 L N -0.275 120.834 121.223 -0.190 0.000 2.275 19 L HA -0.132 4.211 4.340 0.004 0.000 0.215 19 L C 2.582 179.339 176.870 -0.189 0.000 1.119 19 L CA 0.910 55.590 54.840 -0.266 0.000 0.790 19 L CB -0.928 41.051 42.059 -0.133 0.000 0.919 19 L HN 0.253 nan 8.230 nan 0.000 0.443 20 A N 0.319 123.079 122.820 -0.100 0.000 1.930 20 A HA -0.104 4.218 4.320 0.004 0.000 0.215 20 A C 2.629 180.192 177.584 -0.035 0.000 1.176 20 A CA 1.587 53.593 52.037 -0.050 0.000 0.632 20 A CB -0.416 18.577 19.000 -0.011 0.000 0.819 20 A HN 0.305 nan 8.150 nan 0.000 0.445 21 K N -0.332 120.049 120.400 -0.033 0.000 2.103 21 K HA 0.304 4.627 4.320 0.004 0.000 0.204 21 K C 2.324 178.914 176.600 -0.017 0.000 1.052 21 K CA 1.627 57.923 56.287 0.015 0.000 0.945 21 K CB -1.292 31.272 32.500 0.107 0.000 0.722 21 K HN 0.798 nan 8.250 nan 0.000 0.443 22 A N 1.210 123.929 122.820 -0.167 0.000 1.933 22 A HA -0.140 4.182 4.320 0.004 0.000 0.218 22 A C 2.303 179.871 177.584 -0.027 0.000 1.175 22 A CA 1.703 53.680 52.037 -0.100 0.000 0.628 22 A CB -0.175 18.667 19.000 -0.262 0.000 0.814 22 A HN 0.364 nan 8.150 nan 0.000 0.444 23 K N -0.459 119.900 120.400 -0.068 0.000 2.026 23 K HA -0.128 4.194 4.320 0.004 0.000 0.208 23 K C 2.367 179.020 176.600 0.088 0.000 1.048 23 K CA 1.776 58.063 56.287 -0.000 0.000 0.929 23 K CB -0.653 31.824 32.500 -0.039 0.000 0.713 23 K HN 0.625 nan 8.250 nan 0.000 0.439 24 E N 1.284 121.518 120.200 0.057 0.000 2.110 24 E HA -0.202 4.151 4.350 0.004 0.000 0.193 24 E C 1.696 178.345 176.600 0.081 0.000 0.988 24 E CA 1.816 58.253 56.400 0.063 0.000 0.804 24 E CB -0.599 29.130 29.700 0.048 0.000 0.745 24 E HN 0.401 nan 8.360 nan 0.000 0.458 25 D N -1.383 119.081 120.400 0.108 0.000 2.162 25 D HA -0.035 4.608 4.640 0.004 0.000 0.203 25 D C 1.663 178.054 176.300 0.152 0.000 0.967 25 D CA 0.795 54.868 54.000 0.121 0.000 0.840 25 D CB -0.351 40.535 40.800 0.144 0.000 0.972 25 D HN 0.369 nan 8.370 nan 0.000 0.482 26 F N 0.602 120.583 119.950 0.052 0.000 2.069 26 F HA -0.140 4.390 4.527 0.004 0.000 0.298 26 F C 1.901 177.758 175.800 0.095 0.000 1.113 26 F CA 1.028 59.060 58.000 0.054 0.000 1.214 26 F CB -0.527 38.442 39.000 -0.052 0.000 0.978 26 F HN -0.012 nan 8.300 nan 0.000 0.474 27 L N 1.419 122.611 121.223 -0.051 0.000 2.017 27 L HA -0.139 4.204 4.340 0.004 0.000 0.208 27 L C 2.839 179.688 176.870 -0.034 0.000 1.073 27 L CA 2.636 57.425 54.840 -0.086 0.000 0.745 27 L CB -1.809 40.279 42.059 0.049 0.000 0.894 27 L HN 0.274 nan 8.230 nan 0.000 0.432 28 K N -0.112 120.285 120.400 -0.005 0.000 2.044 28 K HA -0.244 4.078 4.320 0.004 0.000 0.210 28 K C 2.215 178.802 176.600 -0.022 0.000 1.049 28 K CA 2.180 58.467 56.287 0.000 0.000 0.927 28 K CB -0.908 31.602 32.500 0.017 0.000 0.713 28 K HN 0.460 nan 8.250 nan 0.000 0.443 29 K N -1.384 118.994 120.400 -0.035 0.000 2.103 29 K HA -0.062 4.260 4.320 0.004 0.000 0.204 29 K C 2.117 178.670 176.600 -0.077 0.000 1.052 29 K CA 1.086 57.347 56.287 -0.044 0.000 0.945 29 K CB -0.143 32.349 32.500 -0.013 0.000 0.722 29 K HN 0.675 nan 8.250 nan 0.000 0.443 30 W N 2.996 124.061 121.300 -0.391 0.000 2.388 30 W HA -0.169 4.493 4.660 0.004 0.000 0.294 30 W C 1.706 178.087 176.519 -0.230 0.000 1.212 30 W CA 1.571 58.659 57.345 -0.428 0.000 1.271 30 W CB 0.181 29.145 29.460 -0.827 0.000 1.126 30 W HN 0.178 nan 8.180 nan 0.000 0.535 31 E N 0.519 120.682 120.200 -0.062 0.000 2.107 31 E HA -0.143 4.210 4.350 0.004 0.000 0.191 31 E C 0.117 176.643 176.600 -0.123 0.000 0.982 31 E CA 1.851 58.200 56.400 -0.085 0.000 0.809 31 E CB -0.380 29.318 29.700 -0.004 0.000 0.756 31 E HN 0.087 nan 8.360 nan 0.000 0.459 32 T N 0.870 115.364 114.554 -0.100 0.000 3.141 32 T HA 0.466 4.819 4.350 0.004 0.000 0.377 32 T C -2.742 171.904 174.700 -0.091 0.000 1.258 32 T CA -2.008 60.039 62.100 -0.087 0.000 1.263 32 T CB 1.370 70.210 68.868 -0.048 0.000 1.066 32 T HN -0.119 nan 8.240 nan 0.000 0.546 33 P HA 0.207 nan 4.420 nan 0.000 0.267 33 P C 0.152 177.407 177.300 -0.075 0.000 1.200 33 P CA -0.115 62.912 63.100 -0.121 0.000 0.772 33 P CB 0.538 32.133 31.700 -0.175 0.000 0.855 34 S N 1.502 117.166 115.700 -0.059 0.000 2.528 34 S HA 0.484 4.956 4.470 0.004 0.000 0.277 34 S C -0.081 174.501 174.600 -0.030 0.000 1.297 34 S CA -0.032 58.153 58.200 -0.025 0.000 1.052 34 S CB -0.548 62.645 63.200 -0.013 0.000 0.917 34 S HN 0.510 nan 8.310 nan 0.000 0.492 35 Q N 2.998 122.803 119.800 0.009 0.000 2.397 35 Q HA 0.564 4.906 4.340 0.004 0.000 0.275 35 Q C 0.013 176.074 176.000 0.101 0.000 1.090 35 Q CA -0.899 54.924 55.803 0.034 0.000 0.809 35 Q CB 0.457 29.213 28.738 0.029 0.000 1.362 35 Q HN 0.813 nan 8.270 nan 0.000 0.431 36 N N 0.637 119.442 118.700 0.174 0.000 2.667 36 N HA -0.168 4.574 4.740 0.004 0.000 0.263 36 N C 0.557 176.177 175.510 0.183 0.000 1.038 36 N CA 1.481 54.665 53.050 0.223 0.000 0.749 36 N CB -0.744 37.842 38.487 0.165 0.000 0.892 36 N HN 1.024 nan 8.380 nan 0.000 0.546 37 T N -3.218 111.486 114.554 0.250 0.000 3.107 37 T HA 0.623 4.975 4.350 0.004 0.000 0.249 37 T C 0.639 175.469 174.700 0.216 0.000 1.096 37 T CA 0.442 62.697 62.100 0.258 0.000 1.012 37 T CB 0.488 69.552 68.868 0.328 0.000 0.977 37 T HN 0.554 nan 8.240 nan 0.000 0.527 38 A N 1.058 123.940 122.820 0.103 0.000 2.493 38 A HA 0.734 5.057 4.320 0.004 0.000 0.300 38 A C -1.770 175.405 177.584 -0.683 0.000 1.152 38 A CA -1.273 50.611 52.037 -0.255 0.000 0.643 38 A CB 1.165 20.031 19.000 -0.224 0.000 1.316 38 A HN 0.459 nan 8.150 nan 0.000 0.469 39 Q N -0.509 118.713 119.800 -0.963 0.000 2.456 39 Q HA 0.636 4.978 4.340 0.004 0.000 0.284 39 Q C -0.310 175.117 176.000 -0.956 0.000 1.061 39 Q CA -0.913 54.138 55.803 -1.253 0.000 0.799 39 Q CB 1.553 29.963 28.738 -0.547 0.000 1.445 39 Q HN 0.555 nan 8.270 nan 0.000 0.411 40 L N 0.849 121.663 121.223 -0.682 0.000 2.021 40 L HA -0.275 4.067 4.340 0.004 0.000 0.215 40 L C 1.468 178.314 176.870 -0.040 0.000 1.074 40 L CA 2.580 57.328 54.840 -0.152 0.000 0.760 40 L CB -0.366 41.628 42.059 -0.108 0.000 0.889 40 L HN 0.937 nan 8.230 nan 0.000 0.433 41 D N -1.623 118.688 120.400 -0.148 0.000 2.390 41 D HA -0.184 4.458 4.640 0.004 0.000 0.235 41 D C 1.571 177.728 176.300 -0.239 0.000 1.040 41 D CA 0.602 54.517 54.000 -0.143 0.000 0.923 41 D CB -0.202 40.518 40.800 -0.133 0.000 0.886 41 D HN 0.439 nan 8.370 nan 0.000 0.532 42 Q N -1.052 118.513 119.800 -0.392 0.000 2.392 42 Q HA 0.184 4.527 4.340 0.004 0.000 0.203 42 Q C -0.502 174.923 176.000 -0.959 0.000 0.917 42 Q CA 0.140 55.505 55.803 -0.730 0.000 0.939 42 Q CB 0.328 28.467 28.738 -0.999 0.000 1.063 42 Q HN 0.274 nan 8.270 nan 0.000 0.516 43 F N 0.615 120.426 119.950 -0.231 0.000 2.520 43 F HA 0.322 4.851 4.527 0.004 0.000 0.322 43 F C -0.009 175.746 175.800 -0.075 0.000 1.103 43 F CA -1.350 56.584 58.000 -0.110 0.000 0.926 43 F CB 1.450 40.445 39.000 -0.007 0.000 1.154 43 F HN -0.220 nan 8.300 nan 0.000 0.453 44 D N 1.615 122.097 120.400 0.136 0.000 2.198 44 D HA 0.417 5.059 4.640 0.004 0.000 0.245 44 D C 0.289 176.646 176.300 0.095 0.000 1.079 44 D CA -0.279 53.764 54.000 0.071 0.000 0.854 44 D CB 1.373 42.186 40.800 0.023 0.000 1.148 44 D HN 0.717 nan 8.370 nan 0.000 0.456 45 R N 2.202 122.746 120.500 0.073 0.000 2.298 45 R HA 0.396 4.738 4.340 0.004 0.000 0.310 45 R C 0.676 177.002 176.300 0.044 0.000 1.068 45 R CA -0.000 56.137 56.100 0.061 0.000 0.957 45 R CB -0.270 30.066 30.300 0.058 0.000 1.003 45 R HN 0.606 nan 8.270 nan 0.000 0.454 46 I N -0.210 120.380 120.570 0.034 0.000 3.570 46 I HA 0.324 4.496 4.170 0.004 0.000 0.270 46 I C 0.669 176.800 176.117 0.024 0.000 1.162 46 I CA 0.230 61.547 61.300 0.029 0.000 1.413 46 I CB 0.674 38.691 38.000 0.028 0.000 1.437 46 I HN 0.573 nan 8.210 nan 0.000 0.457 47 K N 0.146 120.551 120.400 0.009 0.000 2.610 47 K HA 0.313 4.636 4.320 0.004 0.000 0.278 47 K C -1.366 175.243 176.600 0.015 0.000 0.964 47 K CA -0.466 55.836 56.287 0.026 0.000 0.859 47 K CB 2.149 34.668 32.500 0.033 0.000 1.434 47 K HN -0.178 nan 8.250 nan 0.000 0.410 48 T N 3.562 118.155 114.554 0.066 0.000 2.729 48 T HA 0.180 4.532 4.350 0.004 0.000 0.296 48 T C 0.831 175.618 174.700 0.145 0.000 0.928 48 T CA -0.399 61.731 62.100 0.050 0.000 1.045 48 T CB 0.657 69.562 68.868 0.061 0.000 0.902 48 T HN 0.324 nan 8.240 nan 0.000 0.500 49 L N 2.881 124.081 121.223 -0.038 0.000 2.307 49 L HA 0.401 4.743 4.340 0.004 0.000 0.211 49 L C 1.384 178.285 176.870 0.052 0.000 1.099 49 L CA 0.884 55.666 54.840 -0.096 0.000 0.816 49 L CB -0.614 41.176 42.059 -0.448 0.000 0.952 49 L HN 0.883 nan 8.230 nan 0.000 0.455 50 G N -2.011 106.586 108.800 -0.339 0.000 2.489 50 G HA2 0.486 4.448 3.960 0.004 0.000 0.291 50 G HA3 0.486 4.448 3.960 0.004 0.000 0.291 50 G C -1.181 173.337 174.900 -0.637 0.000 1.487 50 G CA 0.054 44.810 45.100 -0.574 0.000 0.795 50 G HN -0.013 nan 8.290 nan 0.000 0.513 51 T N -2.004 112.203 114.554 -0.579 0.000 2.916 51 T HA 0.938 5.291 4.350 0.004 0.000 0.292 51 T C 0.350 174.932 174.700 -0.198 0.000 1.064 51 T CA 0.023 61.926 62.100 -0.329 0.000 1.011 51 T CB 2.144 70.841 68.868 -0.285 0.000 1.152 51 T HN 1.926 nan 8.240 nan 0.000 0.510 52 G N -0.224 108.476 108.800 -0.166 0.000 2.870 52 G HA2 0.498 4.460 3.960 0.004 0.000 0.299 52 G HA3 0.498 4.460 3.960 0.004 0.000 0.299 52 G C 0.599 175.356 174.900 -0.238 0.000 1.324 52 G CA -0.202 44.790 45.100 -0.180 0.000 0.808 52 G HN 0.636 nan 8.290 nan 0.000 0.535 53 S N -0.747 114.712 115.700 -0.401 0.000 2.374 53 S HA -0.069 4.404 4.470 0.004 0.000 0.227 53 S C 1.382 175.559 174.600 -0.705 0.000 1.037 53 S CA 1.750 59.544 58.200 -0.676 0.000 1.024 53 S CB -0.347 62.154 63.200 -1.164 0.000 0.861 53 S HN 0.399 nan 8.310 nan 0.000 0.456 54 F N 0.123 120.054 119.950 -0.031 0.000 2.661 54 F HA 0.484 5.014 4.527 0.004 0.000 0.306 54 F C 1.329 177.070 175.800 -0.098 0.000 1.094 54 F CA -0.131 57.836 58.000 -0.056 0.000 1.254 54 F CB 0.915 39.881 39.000 -0.056 0.000 1.040 54 F HN 0.333 nan 8.300 nan 0.000 0.562 55 G N 1.206 109.994 108.800 -0.019 0.000 2.563 55 G HA2 0.399 4.362 3.960 0.004 0.000 0.068 55 G HA3 0.399 4.362 3.960 0.004 0.000 0.068 55 G C -1.338 173.502 174.900 -0.099 0.000 1.001 55 G CA -0.709 44.355 45.100 -0.060 0.000 1.188 55 G HN 0.152 nan 8.290 nan 0.000 0.512 56 R N -1.454 118.981 120.500 -0.108 0.000 2.709 56 R HA 0.662 5.005 4.340 0.004 0.000 0.270 56 R C -2.078 174.156 176.300 -0.112 0.000 1.038 56 R CA -0.838 55.178 56.100 -0.138 0.000 0.872 56 R CB 1.486 31.700 30.300 -0.143 0.000 1.259 56 R HN 0.613 nan 8.270 nan 0.000 0.473 57 V N 2.471 122.310 119.914 -0.126 0.000 2.417 57 V HA 0.514 4.637 4.120 0.004 0.000 0.291 57 V C -0.185 175.851 176.094 -0.096 0.000 1.024 57 V CA -0.541 61.711 62.300 -0.079 0.000 0.861 57 V CB 1.567 33.363 31.823 -0.045 0.000 0.985 57 V HN 0.630 nan 8.190 nan 0.000 0.436 58 M N 4.805 124.369 119.600 -0.060 0.000 2.393 58 M HA 0.485 4.967 4.480 0.004 0.000 0.316 58 M C -0.771 175.489 176.300 -0.067 0.000 1.087 58 M CA -0.658 54.607 55.300 -0.058 0.000 0.937 58 M CB 2.382 34.970 32.600 -0.020 0.000 1.668 58 M HN 0.405 nan 8.290 nan 0.000 0.438 59 L N 4.791 125.941 121.223 -0.122 0.000 2.477 59 L HA 0.345 4.687 4.340 0.004 0.000 0.272 59 L C -0.635 176.197 176.870 -0.063 0.000 1.157 59 L CA -0.093 54.629 54.840 -0.198 0.000 0.889 59 L CB 0.381 42.260 42.059 -0.301 0.000 1.158 59 L HN 0.638 nan 8.230 nan 0.000 0.473 60 V N 2.656 122.570 119.914 0.001 0.000 3.046 60 V HA 0.614 4.737 4.120 0.004 0.000 0.316 60 V C -0.712 175.457 176.094 0.125 0.000 1.104 60 V CA -1.130 61.227 62.300 0.095 0.000 1.006 60 V CB 2.093 33.989 31.823 0.122 0.000 1.058 60 V HN 0.775 nan 8.190 nan 0.000 0.440 61 K N 1.065 121.540 120.400 0.126 0.000 2.376 61 K HA 0.430 4.752 4.320 0.004 0.000 0.257 61 K C -1.035 175.673 176.600 0.178 0.000 0.939 61 K CA -0.774 55.502 56.287 -0.020 0.000 0.809 61 K CB 1.142 33.529 32.500 -0.189 0.000 1.121 61 K HN 1.064 nan 8.250 nan 0.000 0.425 62 H N 3.329 122.501 119.070 0.170 0.000 2.975 62 H HA 0.026 4.584 4.556 0.004 0.000 0.303 62 H C 0.651 175.928 175.328 -0.086 0.000 1.023 62 H CA 0.965 57.047 56.048 0.055 0.000 1.473 62 H CB 0.891 30.796 29.762 0.239 0.000 1.498 62 H HN 0.605 nan 8.280 nan 0.000 0.549 63 K N 3.428 123.556 120.400 -0.453 0.000 2.026 63 K HA -0.173 4.149 4.320 0.004 0.000 0.208 63 K C 2.323 178.794 176.600 -0.215 0.000 1.048 63 K CA 1.610 57.725 56.287 -0.287 0.000 0.929 63 K CB 0.119 32.434 32.500 -0.307 0.000 0.713 63 K HN 0.812 nan 8.250 nan 0.000 0.439 64 E N 0.672 120.683 120.200 -0.315 0.000 2.208 64 E HA -0.123 4.229 4.350 0.004 0.000 0.193 64 E C 1.748 178.409 176.600 0.102 0.000 0.988 64 E CA 1.586 57.936 56.400 -0.083 0.000 0.828 64 E CB -0.409 29.242 29.700 -0.082 0.000 0.763 64 E HN 0.476 nan 8.360 nan 0.000 0.478 65 S N -3.296 112.582 115.700 0.297 0.000 2.564 65 S HA 0.446 4.918 4.470 0.004 0.000 0.231 65 S C 2.104 176.770 174.600 0.110 0.000 1.067 65 S CA 1.148 59.463 58.200 0.190 0.000 0.908 65 S CB 0.647 63.958 63.200 0.185 0.000 0.809 65 S HN 1.601 nan 8.310 nan 0.000 0.491 66 G N 1.718 110.578 108.800 0.101 0.000 2.175 66 G HA2 -0.201 3.761 3.960 0.004 0.000 0.244 66 G HA3 -0.201 3.761 3.960 0.004 0.000 0.244 66 G C -0.314 174.542 174.900 -0.074 0.000 0.982 66 G CA -0.113 44.988 45.100 0.002 0.000 0.641 66 G HN 0.498 nan 8.290 nan 0.000 0.527 67 N N 1.015 119.710 118.700 -0.007 0.000 2.520 67 N HA 0.413 5.155 4.740 0.004 0.000 0.273 67 N C 0.006 175.283 175.510 -0.388 0.000 1.155 67 N CA 0.073 53.025 53.050 -0.164 0.000 0.967 67 N CB 0.376 38.747 38.487 -0.194 0.000 1.092 67 N HN 0.447 nan 8.380 nan 0.000 0.457 68 H N 1.213 120.126 119.070 -0.261 0.000 2.610 68 H HA 0.310 4.868 4.556 0.004 0.000 0.336 68 H C -0.504 174.542 175.328 -0.471 0.000 1.087 68 H CA 0.292 56.202 56.048 -0.230 0.000 1.405 68 H CB 0.426 30.093 29.762 -0.158 0.000 1.460 68 H HN 0.473 nan 8.280 nan 0.000 0.538 69 Y N -0.260 120.179 120.300 0.230 0.000 2.605 69 Y HA 0.594 5.146 4.550 0.004 0.000 0.343 69 Y C -0.397 175.575 175.900 0.120 0.000 1.036 69 Y CA -1.504 56.730 58.100 0.224 0.000 1.065 69 Y CB 1.744 40.347 38.460 0.239 0.000 1.288 69 Y HN 0.685 nan 8.280 nan 0.000 0.481 70 A N 2.557 125.576 122.820 0.332 0.000 2.267 70 A HA 0.559 4.881 4.320 0.004 0.000 0.315 70 A C -0.873 176.784 177.584 0.121 0.000 1.297 70 A CA -0.573 51.573 52.037 0.181 0.000 0.865 70 A CB 0.164 19.296 19.000 0.219 0.000 1.165 70 A HN 0.793 nan 8.150 nan 0.000 0.513 71 M N 3.667 123.292 119.600 0.041 0.000 2.080 71 M HA 0.273 4.755 4.480 0.004 0.000 0.350 71 M C -0.064 176.240 176.300 0.007 0.000 1.173 71 M CA -0.249 55.050 55.300 -0.001 0.000 1.052 71 M CB 0.421 32.978 32.600 -0.072 0.000 1.577 71 M HN 0.658 nan 8.290 nan 0.000 0.455 72 K N 6.082 126.484 120.400 0.004 0.000 2.258 72 K HA 0.445 4.768 4.320 0.004 0.000 0.284 72 K C -1.427 175.111 176.600 -0.104 0.000 1.051 72 K CA -0.296 55.974 56.287 -0.028 0.000 0.923 72 K CB 0.633 33.134 32.500 0.002 0.000 1.046 72 K HN 0.743 nan 8.250 nan 0.000 0.474 73 I N 6.314 126.786 120.570 -0.164 0.000 2.382 73 I HA 0.207 4.379 4.170 0.004 0.000 0.285 73 I C -1.045 174.881 176.117 -0.317 0.000 1.007 73 I CA -0.985 60.096 61.300 -0.364 0.000 1.142 73 I CB 1.170 39.020 38.000 -0.251 0.000 1.289 73 I HN 0.307 nan 8.210 nan 0.000 0.453 74 L N 4.788 125.770 121.223 -0.401 0.000 2.322 74 L HA 0.376 4.719 4.340 0.004 0.000 0.281 74 L C -0.201 176.451 176.870 -0.364 0.000 1.014 74 L CA -0.554 54.130 54.840 -0.260 0.000 0.815 74 L CB 1.283 43.223 42.059 -0.197 0.000 1.247 74 L HN 0.530 nan 8.230 nan 0.000 0.421 75 D N 1.970 122.241 120.400 -0.216 0.000 2.344 75 D HA 0.107 4.749 4.640 0.004 0.000 0.253 75 D C 1.127 177.279 176.300 -0.246 0.000 1.255 75 D CA -0.041 53.835 54.000 -0.207 0.000 0.894 75 D CB 0.861 41.607 40.800 -0.090 0.000 1.067 75 D HN 0.445 nan 8.370 nan 0.000 0.492 76 K N 2.390 122.567 120.400 -0.372 0.000 2.107 76 K HA -0.342 3.981 4.320 0.004 0.000 0.211 76 K C 2.391 178.931 176.600 -0.099 0.000 1.049 76 K CA 2.116 58.147 56.287 -0.427 0.000 0.927 76 K CB -0.204 32.069 32.500 -0.379 0.000 0.714 76 K HN 0.610 nan 8.250 nan 0.000 0.452 77 Q N 1.082 120.848 119.800 -0.055 0.000 2.061 77 Q HA -0.245 4.098 4.340 0.004 0.000 0.204 77 Q C 2.276 178.287 176.000 0.018 0.000 0.984 77 Q CA 2.653 58.459 55.803 0.005 0.000 0.846 77 Q CB -1.216 27.522 28.738 -0.000 0.000 0.902 77 Q HN 0.577 nan 8.270 nan 0.000 0.421 78 K N 0.236 120.648 120.400 0.020 0.000 2.097 78 K HA 0.159 4.482 4.320 0.004 0.000 0.205 78 K C 2.463 179.089 176.600 0.044 0.000 1.050 78 K CA 1.574 57.914 56.287 0.089 0.000 0.938 78 K CB -1.210 31.400 32.500 0.183 0.000 0.718 78 K HN 0.920 nan 8.250 nan 0.000 0.442 79 V N -0.092 119.712 119.914 -0.183 0.000 2.591 79 V HA -0.113 4.009 4.120 0.004 0.000 0.249 79 V C 2.159 178.181 176.094 -0.120 0.000 1.053 79 V CA 1.697 63.703 62.300 -0.490 0.000 1.068 79 V CB 0.057 31.410 31.823 -0.782 0.000 0.689 79 V HN 0.312 nan 8.190 nan 0.000 0.462 80 V N 1.033 120.970 119.914 0.037 0.000 2.295 80 V HA -0.204 3.918 4.120 0.004 0.000 0.246 80 V C 3.167 179.261 176.094 -0.000 0.000 1.049 80 V CA 2.909 65.221 62.300 0.020 0.000 1.024 80 V CB -1.334 30.527 31.823 0.063 0.000 0.648 80 V HN 0.745 nan 8.190 nan 0.000 0.447 81 K N -0.015 120.398 120.400 0.023 0.000 2.057 81 K HA 0.030 4.352 4.320 0.004 0.000 0.207 81 K C 1.927 178.560 176.600 0.056 0.000 1.049 81 K CA 1.995 58.304 56.287 0.037 0.000 0.931 81 K CB -1.476 31.056 32.500 0.052 0.000 0.714 81 K HN 0.690 nan 8.250 nan 0.000 0.440 82 L N -0.416 120.861 121.223 0.090 0.000 2.672 82 L HA 0.648 4.991 4.340 0.004 0.000 0.236 82 L C 2.162 179.090 176.870 0.096 0.000 1.186 82 L CA 1.790 56.716 54.840 0.143 0.000 0.977 82 L CB -1.852 40.405 42.059 0.330 0.000 1.203 82 L HN 1.139 nan 8.230 nan 0.000 0.448 83 K N -1.122 119.293 120.400 0.024 0.000 3.445 83 K HA -0.341 3.981 4.320 0.004 0.000 0.316 83 K C 1.086 177.657 176.600 -0.049 0.000 1.278 83 K CA 1.925 58.201 56.287 -0.019 0.000 0.976 83 K CB -2.756 29.738 32.500 -0.010 0.000 1.238 83 K HN 0.860 nan 8.250 nan 0.000 0.430 84 Q N -0.455 119.324 119.800 -0.036 0.000 2.292 84 Q HA 0.293 4.635 4.340 0.004 0.000 0.235 84 Q C 1.431 177.394 176.000 -0.061 0.000 0.910 84 Q CA 0.351 56.136 55.803 -0.029 0.000 0.952 84 Q CB -0.554 28.269 28.738 0.142 0.000 1.089 84 Q HN 0.832 nan 8.270 nan 0.000 0.431 85 I N 0.228 120.747 120.570 -0.085 0.000 2.252 85 I HA -0.250 3.923 4.170 0.004 0.000 0.245 85 I C 2.617 178.723 176.117 -0.018 0.000 1.102 85 I CA 1.485 62.736 61.300 -0.083 0.000 1.385 85 I CB -0.334 37.476 38.000 -0.316 0.000 1.064 85 I HN 0.346 nan 8.210 nan 0.000 0.414 86 E N 0.499 120.667 120.200 -0.053 0.000 2.072 86 E HA -0.258 4.095 4.350 0.004 0.000 0.191 86 E C 1.870 178.561 176.600 0.151 0.000 0.985 86 E CA 1.640 58.047 56.400 0.011 0.000 0.801 86 E CB -1.264 28.412 29.700 -0.040 0.000 0.750 86 E HN 0.684 nan 8.360 nan 0.000 0.452 87 H N -0.272 118.888 119.070 0.150 0.000 2.353 87 H HA -0.063 4.496 4.556 0.004 0.000 0.300 87 H C 2.573 178.034 175.328 0.222 0.000 1.090 87 H CA 1.437 57.614 56.048 0.214 0.000 1.327 87 H CB 0.203 30.136 29.762 0.285 0.000 1.383 87 H HN 0.422 nan 8.280 nan 0.000 0.508 88 T N 1.136 115.879 114.554 0.316 0.000 2.746 88 T HA -0.134 4.218 4.350 0.004 0.000 0.267 88 T C 1.900 176.808 174.700 0.347 0.000 1.039 88 T CA 0.799 63.074 62.100 0.291 0.000 1.142 88 T CB -0.185 68.814 68.868 0.219 0.000 0.866 88 T HN 0.047 nan 8.240 nan 0.000 0.444 89 L N 1.766 123.185 121.223 0.326 0.000 2.056 89 L HA 0.014 4.356 4.340 0.004 0.000 0.207 89 L C 2.249 179.234 176.870 0.192 0.000 1.078 89 L CA 1.443 56.449 54.840 0.277 0.000 0.749 89 L CB -1.340 40.831 42.059 0.186 0.000 0.901 89 L HN 0.179 nan 8.230 nan 0.000 0.433 90 N N -0.203 118.639 118.700 0.237 0.000 2.036 90 N HA -0.246 4.497 4.740 0.004 0.000 0.195 90 N C 1.819 177.517 175.510 0.313 0.000 1.037 90 N CA 1.453 54.681 53.050 0.297 0.000 0.855 90 N CB -0.230 38.470 38.487 0.355 0.000 1.033 90 N HN 0.450 nan 8.380 nan 0.000 0.423 91 E N 0.839 121.217 120.200 0.297 0.000 2.049 91 E HA -0.239 4.114 4.350 0.004 0.000 0.198 91 E C 1.877 178.600 176.600 0.205 0.000 1.007 91 E CA 1.287 57.862 56.400 0.291 0.000 0.809 91 E CB 0.022 29.883 29.700 0.267 0.000 0.749 91 E HN 0.180 nan 8.360 nan 0.000 0.450 92 K N 0.788 121.268 120.400 0.133 0.000 2.057 92 K HA -0.173 4.150 4.320 0.004 0.000 0.206 92 K C 2.304 178.876 176.600 -0.046 0.000 1.050 92 K CA 1.171 57.435 56.287 -0.038 0.000 0.935 92 K CB -0.207 32.100 32.500 -0.323 0.000 0.715 92 K HN 0.040 nan 8.250 nan 0.000 0.439 93 R N 0.463 120.962 120.500 -0.002 0.000 2.115 93 R HA 0.001 4.343 4.340 0.004 0.000 0.230 93 R C 2.339 178.793 176.300 0.257 0.000 1.111 93 R CA 0.894 56.980 56.100 -0.022 0.000 0.976 93 R CB -0.077 30.074 30.300 -0.248 0.000 0.870 93 R HN 0.218 nan 8.270 nan 0.000 0.445 94 I N 0.355 121.178 120.570 0.420 0.000 2.233 94 I HA -0.267 3.905 4.170 0.004 0.000 0.243 94 I C 2.089 178.351 176.117 0.242 0.000 1.093 94 I CA 0.976 62.583 61.300 0.512 0.000 1.380 94 I CB -0.133 38.157 38.000 0.483 0.000 1.067 94 I HN 0.200 nan 8.210 nan 0.000 0.413 95 L N 0.558 121.819 121.223 0.063 0.000 2.046 95 L HA -0.245 4.097 4.340 0.004 0.000 0.208 95 L C 2.678 179.542 176.870 -0.011 0.000 1.077 95 L CA 1.482 56.275 54.840 -0.079 0.000 0.747 95 L CB -0.510 41.490 42.059 -0.097 0.000 0.896 95 L HN 0.388 nan 8.230 nan 0.000 0.432 96 Q N -0.353 119.451 119.800 0.007 0.000 2.297 96 Q HA -0.053 4.289 4.340 0.004 0.000 0.204 96 Q C 1.820 177.851 176.000 0.052 0.000 0.962 96 Q CA 1.415 57.217 55.803 -0.002 0.000 0.879 96 Q CB -0.415 28.296 28.738 -0.044 0.000 0.947 96 Q HN 0.330 nan 8.270 nan 0.000 0.462 97 A N 0.861 123.758 122.820 0.128 0.000 2.132 97 A HA 0.311 4.633 4.320 0.004 0.000 0.213 97 A C 0.991 178.795 177.584 0.366 0.000 1.154 97 A CA 0.376 52.519 52.037 0.177 0.000 0.753 97 A CB -0.171 18.895 19.000 0.111 0.000 0.826 97 A HN 0.326 nan 8.150 nan 0.000 0.469 98 V N -2.039 118.081 119.914 0.343 0.000 3.134 98 V HA 0.543 4.665 4.120 0.004 0.000 0.313 98 V C -0.255 175.994 176.094 0.258 0.000 1.069 98 V CA -0.859 61.679 62.300 0.395 0.000 1.048 98 V CB 1.398 33.418 31.823 0.328 0.000 1.119 98 V HN 0.407 nan 8.190 nan 0.000 0.461 99 N N 0.579 119.442 118.700 0.272 0.000 2.976 99 N HA 0.368 5.110 4.740 0.004 0.000 0.249 99 N C -2.326 173.159 175.510 -0.042 0.000 1.258 99 N CA -0.352 52.762 53.050 0.107 0.000 0.864 99 N CB 1.230 39.801 38.487 0.140 0.000 1.551 99 N HN 0.718 nan 8.380 nan 0.000 0.607 100 F N 4.014 123.760 119.950 -0.341 0.000 2.613 100 F HA 0.608 5.137 4.527 0.004 0.000 0.310 100 F C -1.817 173.762 175.800 -0.370 0.000 1.085 100 F CA -1.741 55.968 58.000 -0.484 0.000 0.945 100 F CB 1.858 40.415 39.000 -0.738 0.000 1.298 100 F HN 0.214 nan 8.300 nan 0.000 0.455 101 P HA -0.055 nan 4.420 nan 0.000 0.226 101 P C 0.407 177.220 177.300 -0.811 0.000 1.153 101 P CA 1.285 63.739 63.100 -1.077 0.000 0.777 101 P CB 0.064 30.834 31.700 -1.550 0.000 0.794 102 F N -1.088 118.796 119.950 -0.111 0.000 2.684 102 F HA 0.295 4.824 4.527 0.004 0.000 0.298 102 F C 0.618 176.504 175.800 0.143 0.000 1.120 102 F CA -0.882 57.161 58.000 0.071 0.000 1.332 102 F CB -0.281 38.814 39.000 0.158 0.000 0.986 102 F HN -0.219 nan 8.300 nan 0.000 0.524 103 L N 0.016 121.369 121.223 0.216 0.000 2.334 103 L HA 0.482 4.824 4.340 0.004 0.000 0.276 103 L C -0.077 176.874 176.870 0.135 0.000 1.014 103 L CA -1.048 53.922 54.840 0.217 0.000 0.815 103 L CB 1.828 44.005 42.059 0.196 0.000 1.268 103 L HN -0.275 nan 8.230 nan 0.000 0.428 104 V N 3.176 123.186 119.914 0.159 0.000 2.485 104 V HA 0.232 4.355 4.120 0.004 0.000 0.287 104 V C 0.817 176.949 176.094 0.063 0.000 1.022 104 V CA -0.386 61.989 62.300 0.124 0.000 1.067 104 V CB 0.390 32.312 31.823 0.165 0.000 0.967 104 V HN 0.819 nan 8.190 nan 0.000 0.479 105 K N 5.380 125.810 120.400 0.049 0.000 2.339 105 K HA 0.439 4.761 4.320 0.004 0.000 0.286 105 K C -0.552 176.053 176.600 0.008 0.000 1.050 105 K CA -0.490 55.805 56.287 0.013 0.000 0.956 105 K CB 0.550 33.054 32.500 0.007 0.000 0.990 105 K HN 0.646 nan 8.250 nan 0.000 0.475 106 L N 3.147 124.353 121.223 -0.029 0.000 2.325 106 L HA 0.208 4.551 4.340 0.004 0.000 0.284 106 L C 0.998 177.790 176.870 -0.131 0.000 1.089 106 L CA 0.135 54.948 54.840 -0.045 0.000 0.836 106 L CB 0.660 42.692 42.059 -0.045 0.000 1.184 106 L HN 0.822 nan 8.230 nan 0.000 0.444 107 E N 4.555 124.623 120.200 -0.219 0.000 2.060 107 E HA 0.062 4.415 4.350 0.004 0.000 0.189 107 E C -0.264 175.807 176.600 -0.882 0.000 0.974 107 E CA 1.121 57.159 56.400 -0.603 0.000 0.808 107 E CB 0.008 29.228 29.700 -0.800 0.000 0.768 107 E HN 0.478 nan 8.360 nan 0.000 0.453 108 F N -0.656 119.290 119.950 -0.006 0.000 2.620 108 F HA 0.524 5.054 4.527 0.004 0.000 0.320 108 F C -0.005 175.872 175.800 0.128 0.000 1.069 108 F CA -1.004 57.052 58.000 0.093 0.000 0.953 108 F CB 2.114 41.235 39.000 0.202 0.000 1.322 108 F HN -0.344 nan 8.300 nan 0.000 0.479 109 S N 1.133 117.090 115.700 0.428 0.000 2.535 109 S HA 0.853 5.325 4.470 0.004 0.000 0.272 109 S C -1.663 173.231 174.600 0.490 0.000 1.149 109 S CA -0.543 57.830 58.200 0.288 0.000 0.888 109 S CB 0.939 64.166 63.200 0.045 0.000 1.110 109 S HN 0.673 nan 8.310 nan 0.000 0.463 110 F N 0.917 121.084 119.950 0.362 0.000 2.900 110 F HA 0.723 5.252 4.527 0.004 0.000 0.321 110 F C -1.678 174.386 175.800 0.440 0.000 1.160 110 F CA -1.198 56.997 58.000 0.325 0.000 0.890 110 F CB 0.784 39.884 39.000 0.167 0.000 1.334 110 F HN 0.585 nan 8.300 nan 0.000 0.459 111 K N 0.339 121.028 120.400 0.482 0.000 2.477 111 K HA 0.734 5.057 4.320 0.004 0.000 0.255 111 K C -2.070 174.742 176.600 0.354 0.000 0.952 111 K CA -0.758 55.707 56.287 0.296 0.000 0.826 111 K CB 2.925 35.450 32.500 0.042 0.000 1.331 111 K HN 0.631 nan 8.250 nan 0.000 0.437 112 D N -0.098 120.504 120.400 0.336 0.000 2.538 112 D HA 0.250 4.893 4.640 0.004 0.000 0.262 112 D C 0.588 176.958 176.300 0.117 0.000 1.186 112 D CA -0.525 53.625 54.000 0.250 0.000 1.090 112 D CB 0.554 41.559 40.800 0.343 0.000 1.187 112 D HN 0.531 nan 8.370 nan 0.000 0.614 113 N N -0.895 117.856 118.700 0.085 0.000 2.250 113 N HA 0.008 4.751 4.740 0.004 0.000 0.181 113 N C 1.250 176.761 175.510 0.002 0.000 1.017 113 N CA 0.766 53.840 53.050 0.041 0.000 0.866 113 N CB 0.074 38.584 38.487 0.039 0.000 0.985 113 N HN 0.030 nan 8.380 nan 0.000 0.429 114 S N -0.080 115.617 115.700 -0.006 0.000 2.492 114 S HA 0.231 4.703 4.470 0.004 0.000 0.218 114 S C 0.213 174.715 174.600 -0.163 0.000 1.016 114 S CA -0.135 58.030 58.200 -0.059 0.000 0.916 114 S CB 0.405 63.586 63.200 -0.030 0.000 0.791 114 S HN 0.278 nan 8.310 nan 0.000 0.513 115 N N 0.445 119.032 118.700 -0.189 0.000 2.469 115 N HA 0.558 5.300 4.740 0.004 0.000 0.286 115 N C -1.366 173.779 175.510 -0.608 0.000 1.275 115 N CA -0.504 52.274 53.050 -0.453 0.000 0.790 115 N CB 1.174 39.271 38.487 -0.651 0.000 1.446 115 N HN 0.023 nan 8.380 nan 0.000 0.501 116 L N 1.346 122.036 121.223 -0.888 0.000 2.356 116 L HA 0.482 4.825 4.340 0.004 0.000 0.277 116 L C -1.346 175.020 176.870 -0.839 0.000 0.996 116 L CA -0.721 53.538 54.840 -0.969 0.000 0.822 116 L CB 0.890 42.221 42.059 -1.214 0.000 1.256 116 L HN 0.410 nan 8.230 nan 0.000 0.413 117 Y N 3.232 123.265 120.300 -0.445 0.000 2.376 117 Y HA 0.612 5.164 4.550 0.004 0.000 0.340 117 Y C -0.068 175.669 175.900 -0.272 0.000 0.965 117 Y CA -0.735 57.058 58.100 -0.510 0.000 1.078 117 Y CB 2.070 39.777 38.460 -1.254 0.000 1.193 117 Y HN 0.420 nan 8.280 nan 0.000 0.452 118 M N 4.703 124.303 119.600 -0.000 0.000 2.085 118 M HA 0.411 4.894 4.480 0.004 0.000 0.309 118 M C -1.089 175.230 176.300 0.033 0.000 0.947 118 M CA -0.939 54.390 55.300 0.048 0.000 0.918 118 M CB 1.774 34.428 32.600 0.089 0.000 1.504 118 M HN 0.495 nan 8.290 nan 0.000 0.420 119 V N 4.449 124.395 119.914 0.053 0.000 2.370 119 V HA 0.639 4.761 4.120 0.004 0.000 0.279 119 V C -0.651 175.493 176.094 0.082 0.000 1.029 119 V CA -0.246 62.085 62.300 0.051 0.000 0.870 119 V CB 1.159 32.952 31.823 -0.050 0.000 0.984 119 V HN 0.959 nan 8.190 nan 0.000 0.451 120 M N 4.786 124.475 119.600 0.148 0.000 2.654 120 M HA 0.529 5.012 4.480 0.004 0.000 0.310 120 M C 0.079 176.575 176.300 0.328 0.000 1.211 120 M CA -0.612 54.794 55.300 0.177 0.000 0.947 120 M CB 1.801 34.496 32.600 0.159 0.000 1.647 120 M HN 0.852 nan 8.290 nan 0.000 0.481 121 E N 0.546 120.925 120.200 0.297 0.000 2.413 121 E HA -0.022 4.330 4.350 0.004 0.000 0.263 121 E C -1.288 175.501 176.600 0.314 0.000 1.015 121 E CA -0.313 56.288 56.400 0.335 0.000 0.916 121 E CB 0.357 30.183 29.700 0.210 0.000 0.947 121 E HN 0.469 nan 8.360 nan 0.000 0.440 122 Y N 3.351 123.743 120.300 0.155 0.000 2.436 122 Y HA 0.212 4.764 4.550 0.004 0.000 0.336 122 Y C -0.758 175.236 175.900 0.157 0.000 1.049 122 Y CA -0.899 57.283 58.100 0.138 0.000 1.294 122 Y CB 0.684 39.205 38.460 0.101 0.000 1.179 122 Y HN 0.357 nan 8.280 nan 0.000 0.520 123 V N 8.271 128.067 119.914 -0.197 0.000 2.266 123 V HA 0.295 4.417 4.120 0.004 0.000 0.271 123 V C 0.966 176.897 176.094 -0.271 0.000 1.032 123 V CA -0.009 62.205 62.300 -0.144 0.000 0.806 123 V CB 0.180 32.043 31.823 0.066 0.000 1.052 123 V HN 1.026 nan 8.190 nan 0.000 0.449 124 A N 3.456 125.954 122.820 -0.537 0.000 2.076 124 A HA -0.074 4.249 4.320 0.004 0.000 0.220 124 A C 2.192 179.733 177.584 -0.072 0.000 1.160 124 A CA 1.882 53.687 52.037 -0.388 0.000 0.653 124 A CB -0.331 18.533 19.000 -0.227 0.000 0.801 124 A HN 0.901 nan 8.150 nan 0.000 0.455 125 G N -1.295 107.466 108.800 -0.064 0.000 2.598 125 G HA2 0.385 4.347 3.960 0.004 0.000 0.215 125 G HA3 0.385 4.347 3.960 0.004 0.000 0.215 125 G C 1.086 175.963 174.900 -0.039 0.000 1.131 125 G CA 0.632 45.736 45.100 0.008 0.000 0.785 125 G HN 1.645 nan 8.290 nan 0.000 0.539 126 G N -0.186 108.385 108.800 -0.383 0.000 2.796 126 G HA2 -0.208 3.754 3.960 0.004 0.000 0.226 126 G HA3 -0.208 3.754 3.960 0.004 0.000 0.226 126 G C -0.321 174.434 174.900 -0.241 0.000 1.381 126 G CA -0.286 44.293 45.100 -0.868 0.000 0.867 126 G HN 0.502 nan 8.290 nan 0.000 0.552 127 E N -0.225 119.856 120.200 -0.198 0.000 2.392 127 E HA 0.270 4.622 4.350 0.004 0.000 0.264 127 E C 1.714 178.380 176.600 0.109 0.000 1.024 127 E CA 0.102 56.523 56.400 0.035 0.000 0.903 127 E CB 0.873 30.638 29.700 0.109 0.000 0.963 127 E HN 0.560 nan 8.360 nan 0.000 0.432 128 M N 3.937 123.645 119.600 0.180 0.000 2.202 128 M HA -0.202 4.280 4.480 0.004 0.000 0.262 128 M C 1.639 178.077 176.300 0.229 0.000 1.063 128 M CA 1.556 57.003 55.300 0.244 0.000 1.097 128 M CB -0.096 32.576 32.600 0.119 0.000 1.382 128 M HN 0.715 nan 8.290 nan 0.000 0.413 129 F N 0.829 120.807 119.950 0.047 0.000 2.087 129 F HA -0.312 4.217 4.527 0.003 0.000 0.299 129 F C 2.247 178.028 175.800 -0.033 0.000 1.100 129 F CA 2.428 60.435 58.000 0.012 0.000 1.226 129 F CB -0.512 38.499 39.000 0.019 0.000 0.983 129 F HN 0.203 nan 8.300 nan 0.000 0.479 130 S N -0.727 114.975 115.700 0.003 0.000 2.353 130 S HA -0.284 4.188 4.470 0.004 0.000 0.222 130 S C 1.647 176.118 174.600 -0.213 0.000 1.035 130 S CA 1.817 59.923 58.200 -0.157 0.000 1.025 130 S CB -0.865 62.181 63.200 -0.256 0.000 0.902 130 S HN 0.611 nan 8.310 nan 0.000 0.440 131 H N 0.580 119.654 119.070 0.007 0.000 2.353 131 H HA 0.070 4.628 4.556 0.004 0.000 0.300 131 H C 2.238 177.535 175.328 -0.052 0.000 1.090 131 H CA 1.192 57.241 56.048 0.001 0.000 1.327 131 H CB -0.134 29.648 29.762 0.034 0.000 1.383 131 H HN 0.143 nan 8.280 nan 0.000 0.508 132 L N 0.568 121.739 121.223 -0.087 0.000 2.093 132 L HA -0.156 4.186 4.340 0.004 0.000 0.208 132 L C 2.078 178.699 176.870 -0.415 0.000 1.085 132 L CA 1.316 55.786 54.840 -0.617 0.000 0.755 132 L CB -0.120 41.496 42.059 -0.738 0.000 0.904 132 L HN 0.291 nan 8.230 nan 0.000 0.435 133 R N -0.398 119.871 120.500 -0.385 0.000 2.090 133 R HA -0.122 4.220 4.340 0.004 0.000 0.228 133 R C 2.167 178.360 176.300 -0.178 0.000 1.110 133 R CA 0.834 56.739 56.100 -0.324 0.000 0.973 133 R CB -0.619 29.419 30.300 -0.436 0.000 0.869 133 R HN 0.404 nan 8.270 nan 0.000 0.440 134 R N 0.640 121.065 120.500 -0.126 0.000 2.066 134 R HA 0.007 4.350 4.340 0.004 0.000 0.232 134 R C 2.212 178.493 176.300 -0.031 0.000 1.131 134 R CA 1.260 57.331 56.100 -0.048 0.000 0.955 134 R CB -0.165 30.137 30.300 0.004 0.000 0.851 134 R HN 0.128 nan 8.270 nan 0.000 0.432 135 I N -0.662 119.891 120.570 -0.029 0.000 2.761 135 I HA -0.035 4.137 4.170 0.004 0.000 0.261 135 I C 1.718 177.804 176.117 -0.052 0.000 1.198 135 I CA 0.975 62.272 61.300 -0.005 0.000 1.482 135 I CB 0.079 38.129 38.000 0.084 0.000 1.100 135 I HN 0.614 nan 8.210 nan 0.000 0.445 136 G N 1.671 110.399 108.800 -0.120 0.000 3.642 136 G HA2 -0.235 3.727 3.960 0.004 0.000 0.205 136 G HA3 -0.235 3.727 3.960 0.004 0.000 0.205 136 G C 0.399 175.204 174.900 -0.158 0.000 1.526 136 G CA 0.025 45.059 45.100 -0.110 0.000 1.097 136 G HN 0.454 nan 8.290 nan 0.000 0.596 137 R N -0.794 119.615 120.500 -0.152 0.000 2.707 137 R HA 0.727 5.069 4.340 0.004 0.000 0.272 137 R C -1.294 174.955 176.300 -0.085 0.000 1.011 137 R CA -1.016 54.973 56.100 -0.186 0.000 0.893 137 R CB 0.915 31.163 30.300 -0.087 0.000 1.233 137 R HN 0.191 nan 8.270 nan 0.000 0.464 138 F N 1.202 121.103 119.950 -0.082 0.000 2.385 138 F HA 0.345 4.875 4.527 0.004 0.000 0.336 138 F C 1.171 176.956 175.800 -0.026 0.000 1.100 138 F CA -1.033 56.883 58.000 -0.140 0.000 1.116 138 F CB 1.705 40.467 39.000 -0.398 0.000 1.166 138 F HN 0.733 nan 8.300 nan 0.000 0.511 139 S N 1.430 117.269 115.700 0.231 0.000 2.573 139 S HA 0.029 4.502 4.470 0.004 0.000 0.277 139 S C 1.020 175.692 174.600 0.120 0.000 1.346 139 S CA -0.401 57.877 58.200 0.130 0.000 1.034 139 S CB 0.509 63.748 63.200 0.064 0.000 0.879 139 S HN 0.717 nan 8.310 nan 0.000 0.528 140 E N 1.798 122.058 120.200 0.099 0.000 2.085 140 E HA -0.106 4.246 4.350 0.004 0.000 0.194 140 E C -0.768 175.764 176.600 -0.113 0.000 0.994 140 E CA 1.492 57.952 56.400 0.100 0.000 0.801 140 E CB -1.287 28.493 29.700 0.132 0.000 0.743 140 E HN 0.635 nan 8.360 nan 0.000 0.453 141 P HA -0.207 nan 4.420 nan 0.000 0.216 141 P C 1.108 178.284 177.300 -0.207 0.000 1.153 141 P CA 1.408 64.355 63.100 -0.256 0.000 0.858 141 P CB -0.096 31.476 31.700 -0.215 0.000 0.789 142 H N -0.798 118.103 119.070 -0.281 0.000 2.357 142 H HA -0.030 4.529 4.556 0.004 0.000 0.301 142 H C 1.883 176.957 175.328 -0.424 0.000 1.082 142 H CA 1.064 56.847 56.048 -0.442 0.000 1.342 142 H CB -0.103 29.414 29.762 -0.408 0.000 1.389 142 H HN -0.003 nan 8.280 nan 0.000 0.511 143 A N 1.149 123.958 122.820 -0.019 0.000 1.902 143 A HA -0.165 4.157 4.320 0.004 0.000 0.217 143 A C 2.393 180.073 177.584 0.161 0.000 1.181 143 A CA 1.338 53.473 52.037 0.164 0.000 0.623 143 A CB -0.593 18.598 19.000 0.319 0.000 0.818 143 A HN 0.413 nan 8.150 nan 0.000 0.443 144 R N -1.822 118.608 120.500 -0.117 0.000 2.096 144 R HA -0.154 4.188 4.340 0.004 0.000 0.235 144 R C 1.948 178.175 176.300 -0.123 0.000 1.127 144 R CA 1.691 57.532 56.100 -0.433 0.000 0.968 144 R CB -0.409 29.261 30.300 -1.051 0.000 0.861 144 R HN 0.563 nan 8.270 nan 0.000 0.440 145 F N 0.241 120.006 119.950 -0.308 0.000 2.134 145 F HA -0.260 4.270 4.527 0.004 0.000 0.299 145 F C 1.530 177.228 175.800 -0.169 0.000 1.097 145 F CA 1.445 59.252 58.000 -0.322 0.000 1.264 145 F CB -0.320 38.385 39.000 -0.490 0.000 1.001 145 F HN -0.001 nan 8.300 nan 0.000 0.479 146 Y N 0.372 120.602 120.300 -0.117 0.000 2.184 146 Y HA 0.014 4.566 4.550 0.004 0.000 0.290 146 Y C 2.686 178.530 175.900 -0.092 0.000 1.129 146 Y CA 0.606 58.607 58.100 -0.166 0.000 1.144 146 Y CB -1.672 36.793 38.460 0.008 0.000 0.995 146 Y HN 0.142 nan 8.280 nan 0.000 0.513 147 A N 0.170 123.155 122.820 0.276 0.000 1.940 147 A HA -0.121 4.201 4.320 0.004 0.000 0.219 147 A C 2.505 180.305 177.584 0.359 0.000 1.176 147 A CA 1.883 54.141 52.037 0.367 0.000 0.631 147 A CB -1.140 18.238 19.000 0.631 0.000 0.814 147 A HN 0.381 nan 8.150 nan 0.000 0.446 148 A N -0.703 122.281 122.820 0.273 0.000 1.933 148 A HA -0.227 4.095 4.320 0.004 0.000 0.218 148 A C 2.115 179.757 177.584 0.096 0.000 1.175 148 A CA 1.689 53.782 52.037 0.092 0.000 0.628 148 A CB -0.518 18.301 19.000 -0.302 0.000 0.814 148 A HN 0.673 nan 8.150 nan 0.000 0.444 149 Q N -0.816 118.859 119.800 -0.208 0.000 2.119 149 Q HA -0.082 4.261 4.340 0.004 0.000 0.201 149 Q C 1.956 177.900 176.000 -0.093 0.000 0.972 149 Q CA 1.082 56.593 55.803 -0.487 0.000 0.847 149 Q CB -0.197 27.948 28.738 -0.989 0.000 0.903 149 Q HN 0.587 nan 8.270 nan 0.000 0.433 150 I N 0.105 120.619 120.570 -0.092 0.000 2.202 150 I HA -0.193 3.979 4.170 0.004 0.000 0.242 150 I C 2.326 178.349 176.117 -0.157 0.000 1.091 150 I CA 0.982 62.133 61.300 -0.248 0.000 1.368 150 I CB -1.091 36.715 38.000 -0.322 0.000 1.058 150 I HN 0.044 nan 8.210 nan 0.000 0.410 151 V N 0.723 120.744 119.914 0.178 0.000 2.324 151 V HA -0.270 3.853 4.120 0.004 0.000 0.250 151 V C 2.540 178.853 176.094 0.366 0.000 1.060 151 V CA 1.507 64.056 62.300 0.415 0.000 1.042 151 V CB -0.579 31.427 31.823 0.305 0.000 0.650 151 V HN 0.263 nan 8.190 nan 0.000 0.450 152 L N -0.442 121.014 121.223 0.389 0.000 2.109 152 L HA -0.086 4.257 4.340 0.004 0.000 0.207 152 L C 2.529 179.618 176.870 0.364 0.000 1.086 152 L CA 2.126 57.253 54.840 0.479 0.000 0.760 152 L CB -1.040 41.483 42.059 0.773 0.000 0.910 152 L HN 0.334 nan 8.230 nan 0.000 0.437 153 T N -0.988 113.783 114.554 0.361 0.000 2.737 153 T HA -0.145 4.207 4.350 0.004 0.000 0.265 153 T C 1.664 176.395 174.700 0.053 0.000 1.038 153 T CA 1.105 63.290 62.100 0.141 0.000 1.144 153 T CB -0.272 68.724 68.868 0.212 0.000 0.866 153 T HN 0.068 nan 8.240 nan 0.000 0.434 154 F N 1.568 121.404 119.950 -0.189 0.000 2.365 154 F HA 0.103 4.632 4.527 0.004 0.000 0.300 154 F C 2.368 177.876 175.800 -0.487 0.000 1.090 154 F CA 0.104 57.761 58.000 -0.573 0.000 1.408 154 F CB -0.686 37.775 39.000 -0.899 0.000 1.060 154 F HN 0.333 nan 8.300 nan 0.000 0.534 155 E N -0.770 119.481 120.200 0.084 0.000 2.072 155 E HA -0.244 4.108 4.350 0.004 0.000 0.190 155 E C 2.255 178.827 176.600 -0.048 0.000 0.982 155 E CA 0.809 57.266 56.400 0.095 0.000 0.803 155 E CB -0.408 29.371 29.700 0.133 0.000 0.755 155 E HN 0.422 nan 8.360 nan 0.000 0.453 156 Y N 0.660 120.783 120.300 -0.294 0.000 2.089 156 Y HA -0.233 4.319 4.550 0.004 0.000 0.282 156 Y C 2.029 177.737 175.900 -0.320 0.000 1.139 156 Y CA 1.488 59.325 58.100 -0.439 0.000 1.123 156 Y CB -0.315 37.508 38.460 -1.062 0.000 0.980 156 Y HN 0.086 nan 8.280 nan 0.000 0.493 157 L N 0.178 121.204 121.223 -0.330 0.000 2.046 157 L HA -0.244 4.098 4.340 0.004 0.000 0.208 157 L C 2.386 179.120 176.870 -0.227 0.000 1.077 157 L CA 1.890 56.550 54.840 -0.300 0.000 0.747 157 L CB -1.192 40.863 42.059 -0.007 0.000 0.896 157 L HN 0.361 nan 8.230 nan 0.000 0.432 158 H N -1.599 117.330 119.070 -0.235 0.000 2.457 158 H HA -0.039 4.519 4.556 0.004 0.000 0.294 158 H C 2.477 177.671 175.328 -0.222 0.000 1.064 158 H CA 1.127 57.055 56.048 -0.200 0.000 1.330 158 H CB -0.572 29.139 29.762 -0.085 0.000 1.395 158 H HN 0.446 nan 8.280 nan 0.000 0.541 159 S N 0.167 115.770 115.700 -0.161 0.000 2.402 159 S HA -0.080 4.393 4.470 0.004 0.000 0.229 159 S C 1.710 176.119 174.600 -0.318 0.000 1.021 159 S CA 0.618 58.686 58.200 -0.219 0.000 0.974 159 S CB -0.248 62.803 63.200 -0.249 0.000 0.800 159 S HN 0.125 nan 8.310 nan 0.000 0.484 160 L N 2.113 123.036 121.223 -0.500 0.000 2.612 160 L HA 0.313 4.656 4.340 0.004 0.000 0.230 160 L C 0.163 176.699 176.870 -0.557 0.000 1.140 160 L CA 0.413 54.835 54.840 -0.697 0.000 0.896 160 L CB -1.068 40.261 42.059 -1.218 0.000 1.065 160 L HN 0.285 nan 8.230 nan 0.000 0.447 161 D N 0.180 120.377 120.400 -0.338 0.000 2.723 161 D HA -0.226 4.417 4.640 0.004 0.000 0.236 161 D C -0.083 176.075 176.300 -0.237 0.000 1.138 161 D CA 0.595 54.453 54.000 -0.237 0.000 0.676 161 D CB -1.035 39.652 40.800 -0.189 0.000 1.069 161 D HN 0.246 nan 8.370 nan 0.000 0.430 162 L N 0.889 121.969 121.223 -0.238 0.000 2.296 162 L HA 0.498 4.840 4.340 0.004 0.000 0.286 162 L C 0.769 177.621 176.870 -0.031 0.000 1.023 162 L CA -0.702 54.056 54.840 -0.137 0.000 0.812 162 L CB 1.581 43.552 42.059 -0.147 0.000 1.223 162 L HN -0.087 nan 8.230 nan 0.000 0.421 163 I N 2.362 122.914 120.570 -0.031 0.000 2.353 163 I HA 0.102 4.274 4.170 0.004 0.000 0.293 163 I C 0.320 176.447 176.117 0.016 0.000 0.992 163 I CA -0.368 60.905 61.300 -0.045 0.000 1.268 163 I CB 1.490 39.445 38.000 -0.074 0.000 1.387 163 I HN 0.650 nan 8.210 nan 0.000 0.478 164 Y N 6.243 126.450 120.300 -0.155 0.000 2.201 164 Y HA 0.026 4.579 4.550 0.004 0.000 0.292 164 Y C 1.269 177.107 175.900 -0.103 0.000 1.119 164 Y CA 0.878 58.871 58.100 -0.177 0.000 1.127 164 Y CB 0.297 38.634 38.460 -0.205 0.000 1.019 164 Y HN 0.522 nan 8.280 nan 0.000 0.514 165 R N 0.251 120.566 120.500 -0.308 0.000 3.951 165 R HA -0.232 4.110 4.340 0.004 0.000 0.352 165 R C -0.930 175.256 176.300 -0.190 0.000 1.178 165 R CA 1.011 56.986 56.100 -0.209 0.000 0.949 165 R CB -2.213 28.033 30.300 -0.089 0.000 1.452 165 R HN 0.419 nan 8.270 nan 0.000 0.540 166 D N 0.018 120.164 120.400 -0.423 0.000 3.404 166 D HA 0.132 4.775 4.640 0.004 0.000 0.329 166 D C -1.156 175.148 176.300 0.006 0.000 1.421 166 D CA -0.422 53.473 54.000 -0.175 0.000 0.742 166 D CB 0.385 41.070 40.800 -0.191 0.000 1.290 166 D HN 0.077 nan 8.370 nan 0.000 0.600 167 L N 2.232 123.612 121.223 0.262 0.000 2.361 167 L HA 0.418 4.761 4.340 0.004 0.000 0.278 167 L C -0.217 176.520 176.870 -0.222 0.000 1.113 167 L CA 0.692 55.714 54.840 0.303 0.000 0.849 167 L CB -0.062 42.278 42.059 0.468 0.000 1.155 167 L HN 0.200 nan 8.230 nan 0.000 0.452 168 K N 3.608 123.838 120.400 -0.283 0.000 2.625 168 K HA 0.428 4.750 4.320 0.004 0.000 0.284 168 K C -2.834 173.712 176.600 -0.090 0.000 0.984 168 K CA -1.367 54.571 56.287 -0.581 0.000 0.865 168 K CB 1.062 33.155 32.500 -0.679 0.000 1.468 168 K HN 0.073 nan 8.250 nan 0.000 0.407 169 P HA -0.101 nan 4.420 nan 0.000 0.226 169 P C 0.254 177.675 177.300 0.200 0.000 1.153 169 P CA 1.093 64.308 63.100 0.191 0.000 0.777 169 P CB 0.203 32.069 31.700 0.277 0.000 0.794 170 E N -0.096 120.177 120.200 0.121 0.000 2.208 170 E HA -0.081 4.271 4.350 0.004 0.000 0.193 170 E C 1.146 177.774 176.600 0.047 0.000 0.988 170 E CA 0.786 57.198 56.400 0.020 0.000 0.828 170 E CB -0.613 28.979 29.700 -0.179 0.000 0.763 170 E HN 0.237 nan 8.360 nan 0.000 0.478 171 N N 0.042 118.768 118.700 0.045 0.000 2.314 171 N HA 0.118 4.861 4.740 0.004 0.000 0.200 171 N C -0.740 174.834 175.510 0.107 0.000 1.135 171 N CA 0.265 53.365 53.050 0.084 0.000 0.835 171 N CB 0.435 38.978 38.487 0.093 0.000 0.989 171 N HN 0.094 nan 8.380 nan 0.000 0.478 172 L N 1.071 122.346 121.223 0.086 0.000 2.349 172 L HA 0.491 4.833 4.340 0.004 0.000 0.278 172 L C -0.576 176.338 176.870 0.074 0.000 0.996 172 L CA -0.574 54.302 54.840 0.059 0.000 0.825 172 L CB 1.746 43.807 42.059 0.005 0.000 1.243 172 L HN -0.222 nan 8.230 nan 0.000 0.412 173 L N 3.940 125.217 121.223 0.089 0.000 2.331 173 L HA 0.569 4.911 4.340 0.004 0.000 0.275 173 L C -0.454 176.463 176.870 0.079 0.000 1.022 173 L CA -0.907 53.993 54.840 0.100 0.000 0.812 173 L CB 2.145 44.289 42.059 0.143 0.000 1.257 173 L HN 0.372 nan 8.230 nan 0.000 0.435 174 I N 1.824 122.452 120.570 0.097 0.000 2.321 174 I HA 0.194 4.367 4.170 0.004 0.000 0.291 174 I C -0.053 176.115 176.117 0.085 0.000 0.998 174 I CA -0.533 60.830 61.300 0.104 0.000 1.227 174 I CB 0.957 39.067 38.000 0.182 0.000 1.368 174 I HN 0.615 nan 8.210 nan 0.000 0.466 175 D N 5.337 125.798 120.400 0.103 0.000 2.478 175 D HA 0.099 4.741 4.640 0.004 0.000 0.274 175 D C 0.690 177.009 176.300 0.032 0.000 1.234 175 D CA -0.207 53.834 54.000 0.069 0.000 1.069 175 D CB 0.588 41.449 40.800 0.102 0.000 1.113 175 D HN 0.295 nan 8.370 nan 0.000 0.571 176 Q N -1.269 118.538 119.800 0.012 0.000 2.234 176 Q HA -0.119 4.224 4.340 0.004 0.000 0.206 176 Q C 1.598 177.590 176.000 -0.013 0.000 0.980 176 Q CA 1.651 57.444 55.803 -0.017 0.000 0.869 176 Q CB -0.317 28.414 28.738 -0.011 0.000 0.912 176 Q HN 0.422 nan 8.270 nan 0.000 0.436 177 Q N -1.234 118.602 119.800 0.059 0.000 2.360 177 Q HA 0.274 4.616 4.340 0.004 0.000 0.202 177 Q C 0.846 176.941 176.000 0.160 0.000 0.915 177 Q CA 0.721 56.597 55.803 0.122 0.000 0.943 177 Q CB 0.571 29.438 28.738 0.215 0.000 1.064 177 Q HN 0.439 nan 8.270 nan 0.000 0.511 178 G N -0.888 107.969 108.800 0.095 0.000 2.159 178 G HA2 -0.313 3.650 3.960 0.004 0.000 0.256 178 G HA3 -0.313 3.650 3.960 0.004 0.000 0.256 178 G C -0.402 174.680 174.900 0.304 0.000 0.977 178 G CA -0.168 44.982 45.100 0.084 0.000 0.652 178 G HN 0.294 nan 8.290 nan 0.000 0.531 179 Y N 0.018 120.469 120.300 0.253 0.000 2.310 179 Y HA 0.617 5.169 4.550 0.004 0.000 0.326 179 Y C 1.464 177.442 175.900 0.129 0.000 1.151 179 Y CA -0.907 57.334 58.100 0.236 0.000 1.195 179 Y CB 0.753 39.340 38.460 0.211 0.000 1.210 179 Y HN 0.172 nan 8.280 nan 0.000 0.483 180 I N 2.546 123.197 120.570 0.135 0.000 2.813 180 I HA -0.044 4.129 4.170 0.004 0.000 0.287 180 I C -0.340 175.891 176.117 0.189 0.000 1.196 180 I CA 0.394 61.716 61.300 0.037 0.000 1.421 180 I CB 0.616 38.534 38.000 -0.136 0.000 1.365 180 I HN 0.532 nan 8.210 nan 0.000 0.591 181 Q N 4.658 124.545 119.800 0.145 0.000 2.337 181 Q HA 0.347 4.690 4.340 0.004 0.000 0.260 181 Q C -1.295 174.804 176.000 0.164 0.000 0.982 181 Q CA -0.392 55.520 55.803 0.181 0.000 0.734 181 Q CB 1.819 30.651 28.738 0.158 0.000 1.272 181 Q HN 0.385 nan 8.270 nan 0.000 0.461 182 V N 2.863 122.891 119.914 0.191 0.000 2.555 182 V HA 0.527 4.649 4.120 0.004 0.000 0.286 182 V C 0.524 176.816 176.094 0.329 0.000 1.044 182 V CA 0.038 62.441 62.300 0.172 0.000 1.026 182 V CB 1.196 33.055 31.823 0.059 0.000 0.981 182 V HN 0.819 nan 8.190 nan 0.000 0.480 183 T N 1.700 116.440 114.554 0.310 0.000 2.676 183 T HA 0.332 4.684 4.350 0.004 0.000 0.269 183 T C -0.757 174.183 174.700 0.399 0.000 0.952 183 T CA -0.312 62.024 62.100 0.394 0.000 1.040 183 T CB 1.042 70.066 68.868 0.260 0.000 1.352 183 T HN 0.868 nan 8.240 nan 0.000 0.554 184 D N 0.912 121.504 120.400 0.319 0.000 2.927 184 D HA -0.141 4.501 4.640 0.004 0.000 0.236 184 D C -0.672 175.701 176.300 0.122 0.000 1.163 184 D CA 0.355 54.449 54.000 0.158 0.000 0.801 184 D CB -0.913 39.891 40.800 0.006 0.000 0.975 184 D HN 0.387 nan 8.370 nan 0.000 0.413 185 F N 0.227 120.241 119.950 0.108 0.000 2.701 185 F HA 0.229 4.758 4.527 0.004 0.000 0.295 185 F C 2.237 178.038 175.800 0.003 0.000 1.165 185 F CA 0.159 58.230 58.000 0.119 0.000 1.399 185 F CB 0.397 39.526 39.000 0.216 0.000 0.996 185 F HN 0.288 nan 8.300 nan 0.000 0.513 186 G N -0.631 108.135 108.800 -0.057 0.000 2.471 186 G HA2 -0.218 3.744 3.960 0.004 0.000 0.219 186 G HA3 -0.218 3.744 3.960 0.004 0.000 0.219 186 G C 1.134 175.963 174.900 -0.119 0.000 1.125 186 G CA 0.648 45.679 45.100 -0.115 0.000 0.775 186 G HN 0.287 nan 8.290 nan 0.000 0.548 187 F N 0.820 120.678 119.950 -0.154 0.000 2.682 187 F HA 0.577 5.106 4.527 0.004 0.000 0.308 187 F C 1.441 177.093 175.800 -0.246 0.000 1.093 187 F CA -1.395 56.407 58.000 -0.329 0.000 1.244 187 F CB -0.343 38.461 39.000 -0.326 0.000 1.052 187 F HN 0.120 nan 8.300 nan 0.000 0.573 188 A N 1.315 124.139 122.820 0.005 0.000 2.445 188 A HA 0.427 4.750 4.320 0.004 0.000 0.242 188 A C 0.327 178.019 177.584 0.180 0.000 1.075 188 A CA 0.140 52.226 52.037 0.082 0.000 0.777 188 A CB 0.297 19.476 19.000 0.299 0.000 1.013 188 A HN 0.295 nan 8.150 nan 0.000 0.493 189 K N 0.676 121.165 120.400 0.149 0.000 2.527 189 K HA 0.316 4.638 4.320 0.004 0.000 0.260 189 K C -0.968 175.685 176.600 0.088 0.000 0.937 189 K CA -0.815 55.569 56.287 0.161 0.000 0.826 189 K CB 1.513 34.090 32.500 0.128 0.000 1.359 189 K HN 0.687 nan 8.250 nan 0.000 0.434 190 R N 2.630 123.191 120.500 0.102 0.000 2.248 190 R HA 0.301 4.643 4.340 0.004 0.000 0.337 190 R C -1.266 175.039 176.300 0.007 0.000 1.106 190 R CA -0.245 55.843 56.100 -0.020 0.000 0.959 190 R CB 0.617 30.882 30.300 -0.058 0.000 1.075 190 R HN 0.257 nan 8.270 nan 0.000 0.480 191 V N 3.010 122.893 119.914 -0.052 0.000 2.447 191 V HA 0.279 4.401 4.120 0.004 0.000 0.292 191 V C 0.055 176.098 176.094 -0.085 0.000 1.021 191 V CA -0.905 61.361 62.300 -0.057 0.000 0.850 191 V CB 1.570 33.337 31.823 -0.094 0.000 1.005 191 V HN 0.659 nan 8.190 nan 0.000 0.426 192 K N 2.749 123.116 120.400 -0.055 0.000 2.268 192 K HA 0.823 5.146 4.320 0.004 0.000 0.276 192 K C 0.744 177.313 176.600 -0.052 0.000 1.080 192 K CA 0.410 56.662 56.287 -0.058 0.000 0.910 192 K CB 0.883 33.363 32.500 -0.034 0.000 1.163 192 K HN 1.958 nan 8.250 nan 0.000 0.465 193 G N 1.532 110.283 108.800 -0.082 0.000 2.501 193 G HA2 -0.123 3.840 3.960 0.004 0.000 0.213 193 G HA3 -0.123 3.840 3.960 0.004 0.000 0.213 193 G C -0.451 174.346 174.900 -0.172 0.000 1.158 193 G CA -0.233 44.812 45.100 -0.092 0.000 1.079 193 G HN 0.883 nan 8.290 nan 0.000 0.586 194 R N -0.194 120.169 120.500 -0.229 0.000 2.598 194 R HA 0.746 5.088 4.340 0.004 0.000 0.279 194 R C -0.074 175.862 176.300 -0.607 0.000 0.984 194 R CA 0.062 55.858 56.100 -0.507 0.000 0.999 194 R CB 1.771 31.654 30.300 -0.695 0.000 1.114 194 R HN 0.647 nan 8.270 nan 0.000 0.493 195 T N -0.094 113.908 114.554 -0.920 0.000 2.864 195 T HA 0.532 4.884 4.350 0.004 0.000 0.289 195 T C -1.271 172.810 174.700 -1.032 0.000 1.082 195 T CA -0.625 61.084 62.100 -0.651 0.000 1.009 195 T CB 0.915 69.519 68.868 -0.440 0.000 1.234 195 T HN 0.422 nan 8.240 nan 0.000 0.526 199 C N 2.252 121.421 119.300 -0.218 0.000 2.667 199 C HA 1.042 5.504 4.460 0.004 0.000 0.323 199 C C 0.840 175.536 174.990 -0.489 0.000 1.214 199 C CA 0.333 59.032 59.018 -0.531 0.000 1.721 199 C CB 1.019 28.477 27.740 -0.470 0.000 2.275 199 C HN 1.393 nan 8.230 nan 0.000 0.491 200 G N 1.964 110.348 108.800 -0.693 0.000 2.526 200 G HA2 0.068 4.030 3.960 0.004 0.000 0.250 200 G HA3 0.068 4.030 3.960 0.004 0.000 0.250 200 G C -0.812 174.096 174.900 0.015 0.000 1.289 200 G CA -0.353 44.657 45.100 -0.150 0.000 0.947 200 G HN 0.803 nan 8.290 nan 0.000 0.517 201 T N 2.490 117.119 114.554 0.124 0.000 2.797 201 T HA 0.599 4.951 4.350 0.004 0.000 0.279 201 T C -1.252 173.595 174.700 0.245 0.000 0.991 201 T CA -0.530 61.679 62.100 0.183 0.000 0.979 201 T CB 2.207 71.186 68.868 0.185 0.000 0.943 201 T HN 0.328 nan 8.240 nan 0.000 0.444 202 P HA -0.206 nan 4.420 nan 0.000 0.217 202 P C 1.707 179.206 177.300 0.331 0.000 1.162 202 P CA 1.906 65.212 63.100 0.344 0.000 0.901 202 P CB 0.187 32.013 31.700 0.211 0.000 0.793 203 E N -1.771 118.606 120.200 0.296 0.000 2.204 203 E HA -0.218 4.134 4.350 0.004 0.000 0.195 203 E C 1.568 178.281 176.600 0.189 0.000 0.990 203 E CA 1.328 57.874 56.400 0.244 0.000 0.821 203 E CB -1.820 28.012 29.700 0.219 0.000 0.750 203 E HN 0.422 nan 8.360 nan 0.000 0.477 204 Y N -0.643 119.814 120.300 0.262 0.000 2.449 204 Y HA 0.335 4.888 4.550 0.004 0.000 0.254 204 Y C 0.829 176.882 175.900 0.256 0.000 1.140 204 Y CA -0.438 57.840 58.100 0.297 0.000 1.272 204 Y CB 0.436 39.038 38.460 0.236 0.000 1.114 204 Y HN 0.066 nan 8.280 nan 0.000 0.525 205 L N 1.131 122.482 121.223 0.212 0.000 2.462 205 L HA 0.236 4.579 4.340 0.004 0.000 0.272 205 L C 0.752 177.394 176.870 -0.380 0.000 1.166 205 L CA -0.589 54.202 54.840 -0.083 0.000 0.880 205 L CB 0.286 42.238 42.059 -0.178 0.000 1.142 205 L HN 0.087 nan 8.230 nan 0.000 0.473 206 A N 5.883 128.312 122.820 -0.652 0.000 2.425 206 A HA 0.289 4.612 4.320 0.004 0.000 0.242 206 A C -1.481 175.497 177.584 -1.010 0.000 1.077 206 A CA -1.066 50.185 52.037 -1.311 0.000 0.781 206 A CB -0.026 18.509 19.000 -0.775 0.000 1.020 206 A HN 0.625 nan 8.150 nan 0.000 0.494 207 P HA -0.184 nan 4.420 nan 0.000 0.219 207 P C 1.128 178.157 177.300 -0.451 0.000 1.146 207 P CA 1.583 64.287 63.100 -0.660 0.000 0.808 207 P CB 0.148 31.502 31.700 -0.576 0.000 0.779 208 E N -0.195 119.757 120.200 -0.414 0.000 2.285 208 E HA -0.071 4.282 4.350 0.004 0.000 0.194 208 E C 1.895 178.323 176.600 -0.286 0.000 0.997 208 E CA 0.845 57.082 56.400 -0.271 0.000 0.845 208 E CB -1.005 28.587 29.700 -0.181 0.000 0.782 208 E HN 0.297 nan 8.360 nan 0.000 0.491 209 I N 1.190 121.481 120.570 -0.465 0.000 2.233 209 I HA -0.189 3.983 4.170 0.004 0.000 0.243 209 I C 2.685 178.580 176.117 -0.370 0.000 1.093 209 I CA 0.862 61.864 61.300 -0.496 0.000 1.380 209 I CB -0.301 37.281 38.000 -0.696 0.000 1.067 209 I HN -0.034 nan 8.210 nan 0.000 0.413 210 I N 0.842 121.141 120.570 -0.452 0.000 2.208 210 I HA -0.292 3.880 4.170 0.004 0.000 0.245 210 I C 1.987 177.920 176.117 -0.306 0.000 1.097 210 I CA 1.607 62.617 61.300 -0.484 0.000 1.363 210 I CB -0.260 37.404 38.000 -0.559 0.000 1.051 210 I HN 0.208 nan 8.210 nan 0.000 0.413 211 L N 0.277 121.355 121.223 -0.241 0.000 2.675 211 L HA 0.057 4.400 4.340 0.004 0.000 0.239 211 L C 0.845 177.662 176.870 -0.087 0.000 1.151 211 L CA 0.001 54.753 54.840 -0.147 0.000 0.905 211 L CB -0.384 41.594 42.059 -0.135 0.000 1.057 211 L HN 0.179 nan 8.230 nan 0.000 0.435 212 S N 0.038 115.688 115.700 -0.082 0.000 3.682 212 S HA -0.174 4.298 4.470 0.004 0.000 0.354 212 S C 0.362 175.004 174.600 0.070 0.000 1.034 212 S CA 0.903 59.107 58.200 0.006 0.000 1.084 212 S CB -1.000 62.213 63.200 0.021 0.000 0.903 212 S HN 0.484 nan 8.310 nan 0.000 0.470 213 K N 0.291 120.704 120.400 0.022 0.000 2.106 213 K HA 0.544 4.866 4.320 0.004 0.000 0.246 213 K C 0.857 177.334 176.600 -0.205 0.000 0.987 213 K CA -0.267 56.018 56.287 -0.004 0.000 0.904 213 K CB 0.739 33.212 32.500 -0.045 0.000 1.071 213 K HN 0.218 nan 8.250 nan 0.000 0.453 214 G N 2.110 110.612 108.800 -0.497 0.000 2.439 214 G HA2 0.182 4.145 3.960 0.004 0.000 0.298 214 G HA3 0.182 4.145 3.960 0.004 0.000 0.298 214 G C -0.622 173.838 174.900 -0.733 0.000 1.044 214 G CA 0.019 44.264 45.100 -1.425 0.000 1.168 214 G HN 0.493 nan 8.290 nan 0.000 0.433 215 Y N 1.109 121.022 120.300 -0.645 0.000 2.519 215 Y HA 0.679 5.232 4.550 0.004 0.000 0.324 215 Y C 0.240 175.933 175.900 -0.345 0.000 1.214 215 Y CA -1.652 56.213 58.100 -0.392 0.000 1.260 215 Y CB 1.173 39.447 38.460 -0.310 0.000 1.311 215 Y HN 0.614 nan 8.280 nan 0.000 0.505 216 N N -1.013 117.670 118.700 -0.028 0.000 3.283 216 N HA 0.261 5.004 4.740 0.004 0.000 0.338 216 N C 0.051 175.514 175.510 -0.079 0.000 1.517 216 N CA -0.948 52.034 53.050 -0.112 0.000 0.733 216 N CB 1.260 39.669 38.487 -0.131 0.000 1.797 216 N HN 0.655 nan 8.380 nan 0.000 0.637 217 K N -1.360 118.904 120.400 -0.228 0.000 2.366 217 K HA -0.158 4.164 4.320 0.004 0.000 0.202 217 K C 1.437 177.855 176.600 -0.303 0.000 1.045 217 K CA 1.610 57.600 56.287 -0.494 0.000 0.934 217 K CB -0.430 31.577 32.500 -0.821 0.000 0.746 217 K HN 0.469 nan 8.250 nan 0.000 0.470 218 A N 1.748 124.566 122.820 -0.003 0.000 2.167 218 A HA 0.008 4.331 4.320 0.004 0.000 0.214 218 A C 2.312 180.009 177.584 0.188 0.000 1.151 218 A CA 0.854 53.032 52.037 0.235 0.000 0.735 218 A CB -0.468 18.664 19.000 0.221 0.000 0.802 218 A HN 0.284 nan 8.150 nan 0.000 0.467 219 V N -2.150 117.786 119.914 0.036 0.000 2.515 219 V HA -0.182 3.940 4.120 0.004 0.000 0.250 219 V C 1.674 177.817 176.094 0.081 0.000 1.058 219 V CA 2.290 64.590 62.300 0.000 0.000 1.064 219 V CB -0.818 30.879 31.823 -0.210 0.000 0.675 219 V HN 0.324 nan 8.190 nan 0.000 0.461 220 D N -0.073 120.273 120.400 -0.089 0.000 2.144 220 D HA -0.108 4.534 4.640 0.004 0.000 0.200 220 D C 1.783 178.082 176.300 -0.002 0.000 0.978 220 D CA 1.698 55.539 54.000 -0.266 0.000 0.833 220 D CB -0.331 39.926 40.800 -0.904 0.000 0.961 220 D HN 0.720 nan 8.370 nan 0.000 0.470 221 W N 0.174 121.653 121.300 0.297 0.000 2.418 221 W HA -0.054 4.608 4.660 0.004 0.000 0.292 221 W C 2.329 179.057 176.519 0.350 0.000 1.213 221 W CA -0.237 57.327 57.345 0.364 0.000 1.283 221 W CB -0.352 29.287 29.460 0.299 0.000 1.119 221 W HN 0.058 nan 8.180 nan 0.000 0.542 222 W N 1.421 122.936 121.300 0.360 0.000 2.335 222 W HA -0.242 4.420 4.660 0.004 0.000 0.311 222 W C 1.987 178.673 176.519 0.279 0.000 1.213 222 W CA 2.437 59.934 57.345 0.254 0.000 1.274 222 W CB -0.865 28.677 29.460 0.136 0.000 1.148 222 W HN -0.096 nan 8.180 nan 0.000 0.498 223 A N 0.730 123.901 122.820 0.584 0.000 2.121 223 A HA -0.152 4.171 4.320 0.004 0.000 0.218 223 A C 1.911 179.794 177.584 0.497 0.000 1.154 223 A CA 1.466 53.852 52.037 0.581 0.000 0.679 223 A CB -0.905 18.447 19.000 0.587 0.000 0.795 223 A HN 0.353 nan 8.150 nan 0.000 0.458 224 L N -0.117 121.396 121.223 0.483 0.000 2.056 224 L HA 0.033 4.375 4.340 0.004 0.000 0.207 224 L C 2.324 179.354 176.870 0.265 0.000 1.078 224 L CA 2.187 57.283 54.840 0.426 0.000 0.749 224 L CB -0.889 41.530 42.059 0.601 0.000 0.901 224 L HN 0.267 nan 8.230 nan 0.000 0.433 225 G N -1.235 107.650 108.800 0.142 0.000 2.422 225 G HA2 -0.154 3.808 3.960 0.004 0.000 0.218 225 G HA3 -0.154 3.808 3.960 0.004 0.000 0.218 225 G C 1.437 176.291 174.900 -0.077 0.000 1.140 225 G CA 0.988 46.062 45.100 -0.043 0.000 0.775 225 G HN 0.340 nan 8.290 nan 0.000 0.545 226 V N 0.473 120.337 119.914 -0.082 0.000 2.379 226 V HA -0.059 4.063 4.120 0.004 0.000 0.245 226 V C 2.602 178.695 176.094 -0.001 0.000 1.044 226 V CA 1.361 63.547 62.300 -0.190 0.000 1.036 226 V CB -0.370 31.202 31.823 -0.419 0.000 0.664 226 V HN 0.338 nan 8.190 nan 0.000 0.453 227 L N 0.145 121.549 121.223 0.301 0.000 1.994 227 L HA -0.122 4.220 4.340 0.004 0.000 0.208 227 L C 2.220 179.229 176.870 0.232 0.000 1.071 227 L CA 1.964 57.033 54.840 0.382 0.000 0.745 227 L CB -0.413 41.881 42.059 0.391 0.000 0.892 227 L HN 0.208 nan 8.230 nan 0.000 0.431 228 I N -1.761 118.904 120.570 0.158 0.000 2.226 228 I HA -0.331 3.841 4.170 0.004 0.000 0.245 228 I C 2.382 178.494 176.117 -0.009 0.000 1.100 228 I CA 1.587 62.917 61.300 0.051 0.000 1.374 228 I CB -0.578 37.353 38.000 -0.115 0.000 1.057 228 I HN 0.335 nan 8.210 nan 0.000 0.413 229 Y N 1.726 121.956 120.300 -0.116 0.000 2.163 229 Y HA -0.291 4.262 4.550 0.004 0.000 0.288 229 Y C 2.593 178.486 175.900 -0.012 0.000 1.136 229 Y CA 2.065 60.153 58.100 -0.021 0.000 1.147 229 Y CB -0.352 38.089 38.460 -0.032 0.000 0.987 229 Y HN 0.187 nan 8.280 nan 0.000 0.509 230 E N -0.372 119.985 120.200 0.261 0.000 2.110 230 E HA -0.230 4.122 4.350 0.004 0.000 0.193 230 E C 2.132 178.757 176.600 0.042 0.000 0.988 230 E CA 1.714 58.195 56.400 0.136 0.000 0.804 230 E CB -0.222 29.570 29.700 0.154 0.000 0.745 230 E HN 0.545 nan 8.360 nan 0.000 0.458 231 M N -0.133 119.517 119.600 0.085 0.000 2.132 231 M HA -0.095 4.387 4.480 0.004 0.000 0.263 231 M C 2.344 178.654 176.300 0.017 0.000 1.065 231 M CA 1.533 56.861 55.300 0.046 0.000 1.122 231 M CB -0.022 32.771 32.600 0.321 0.000 1.365 231 M HN 0.238 nan 8.290 nan 0.000 0.411 232 A N -0.442 122.425 122.820 0.078 0.000 2.030 232 A HA 0.288 4.611 4.320 0.004 0.000 0.215 232 A C 2.175 179.939 177.584 0.299 0.000 1.164 232 A CA 1.195 53.323 52.037 0.152 0.000 0.697 232 A CB -0.402 18.581 19.000 -0.028 0.000 0.827 232 A HN 0.447 nan 8.150 nan 0.000 0.457 233 A N -1.907 120.964 122.820 0.083 0.000 2.044 233 A HA 0.428 4.751 4.320 0.004 0.000 0.213 233 A C 1.832 179.259 177.584 -0.262 0.000 1.169 233 A CA 1.274 53.149 52.037 -0.270 0.000 0.724 233 A CB -0.515 17.863 19.000 -1.036 0.000 0.840 233 A HN 1.751 nan 8.150 nan 0.000 0.463 234 G N -2.020 106.673 108.800 -0.178 0.000 2.141 234 G HA2 -0.228 3.735 3.960 0.004 0.000 0.242 234 G HA3 -0.228 3.735 3.960 0.004 0.000 0.242 234 G C -0.001 174.936 174.900 0.062 0.000 0.982 234 G CA 0.715 45.757 45.100 -0.096 0.000 0.662 234 G HN 1.818 nan 8.290 nan 0.000 0.527 235 Y N -2.725 117.604 120.300 0.049 0.000 2.565 235 Y HA 0.693 5.245 4.550 0.004 0.000 0.330 235 Y C -2.924 173.054 175.900 0.129 0.000 1.150 235 Y CA -2.392 55.747 58.100 0.065 0.000 1.055 235 Y CB 0.546 39.028 38.460 0.036 0.000 1.337 235 Y HN 0.090 nan 8.280 nan 0.000 0.457 236 P HA 0.101 nan 4.420 nan 0.000 0.269 236 P C -2.161 174.931 177.300 -0.346 0.000 1.215 236 P CA -1.132 61.923 63.100 -0.074 0.000 0.780 236 P CB 1.338 33.006 31.700 -0.053 0.000 0.898 237 P HA -0.062 nan 4.420 nan 0.000 0.218 237 P C -0.110 176.470 177.300 -1.200 0.000 1.149 237 P CA 1.451 63.526 63.100 -1.708 0.000 0.817 237 P CB 0.025 30.344 31.700 -2.302 0.000 0.785 238 F N -0.481 119.335 119.950 -0.223 0.000 2.513 238 F HA 0.572 5.101 4.527 0.004 0.000 0.358 238 F C 0.403 176.177 175.800 -0.043 0.000 1.118 238 F CA -1.119 56.825 58.000 -0.092 0.000 1.037 238 F CB 0.807 39.793 39.000 -0.023 0.000 1.276 238 F HN -0.197 nan 8.300 nan 0.000 0.446 239 F N 0.986 120.990 119.950 0.091 0.000 2.603 239 F HA 0.976 5.505 4.527 0.004 0.000 0.317 239 F C -0.521 175.300 175.800 0.034 0.000 1.066 239 F CA -0.977 57.060 58.000 0.061 0.000 0.941 239 F CB 1.352 40.379 39.000 0.045 0.000 1.291 239 F HN 0.936 nan 8.300 nan 0.000 0.472 240 A N 1.120 123.947 122.820 0.011 0.000 2.438 240 A HA 0.560 4.882 4.320 0.004 0.000 0.301 240 A C -0.221 177.350 177.584 -0.021 0.000 1.101 240 A CA 0.366 52.396 52.037 -0.011 0.000 0.621 240 A CB 0.195 19.181 19.000 -0.023 0.000 1.350 240 A HN 0.800 nan 8.150 nan 0.000 0.496 241 D N -0.403 119.980 120.400 -0.028 0.000 2.162 241 D HA 0.307 4.950 4.640 0.004 0.000 0.205 241 D C 1.344 177.616 176.300 -0.046 0.000 0.964 241 D CA 1.928 55.911 54.000 -0.028 0.000 0.847 241 D CB 0.116 40.902 40.800 -0.023 0.000 0.988 241 D HN 0.890 nan 8.370 nan 0.000 0.480 242 Q N 0.668 120.428 119.800 -0.066 0.000 2.267 242 Q HA 0.279 4.621 4.340 0.004 0.000 0.255 242 Q C -2.096 173.790 176.000 -0.189 0.000 0.923 242 Q CA -1.500 54.243 55.803 -0.101 0.000 0.925 242 Q CB 0.522 29.207 28.738 -0.087 0.000 1.195 242 Q HN -0.058 nan 8.270 nan 0.000 0.417 243 P HA -0.247 nan 4.420 nan 0.000 0.219 243 P C 0.731 177.466 177.300 -0.943 0.000 1.153 243 P CA 1.601 64.340 63.100 -0.601 0.000 0.865 243 P CB 0.150 31.597 31.700 -0.422 0.000 0.788 244 I N -1.350 118.955 120.570 -0.442 0.000 2.315 244 I HA -0.214 3.959 4.170 0.004 0.000 0.248 244 I C 2.364 178.392 176.117 -0.148 0.000 1.117 244 I CA 1.623 62.794 61.300 -0.217 0.000 1.404 244 I CB -0.988 36.972 38.000 -0.066 0.000 1.071 244 I HN -0.001 nan 8.210 nan 0.000 0.419 245 Q N -0.112 119.598 119.800 -0.150 0.000 2.245 245 Q HA 0.004 4.347 4.340 0.004 0.000 0.201 245 Q C 2.372 178.336 176.000 -0.060 0.000 0.955 245 Q CA 0.997 56.755 55.803 -0.075 0.000 0.870 245 Q CB 0.007 28.710 28.738 -0.057 0.000 0.945 245 Q HN 0.501 nan 8.270 nan 0.000 0.461 246 I N -0.143 120.347 120.570 -0.132 0.000 2.226 246 I HA -0.280 3.892 4.170 0.004 0.000 0.245 246 I C 1.726 177.871 176.117 0.047 0.000 1.100 246 I CA 1.081 62.353 61.300 -0.047 0.000 1.374 246 I CB -0.278 37.657 38.000 -0.110 0.000 1.057 246 I HN 0.204 nan 8.210 nan 0.000 0.413 247 Y N 1.290 121.564 120.300 -0.044 0.000 2.181 247 Y HA -0.218 4.335 4.550 0.004 0.000 0.288 247 Y C 2.549 178.380 175.900 -0.115 0.000 1.146 247 Y CA 0.857 58.899 58.100 -0.097 0.000 1.164 247 Y CB -1.100 37.312 38.460 -0.080 0.000 0.982 247 Y HN 0.269 nan 8.280 nan 0.000 0.515 248 E N 0.100 120.353 120.200 0.088 0.000 2.110 248 E HA -0.195 4.157 4.350 0.004 0.000 0.193 248 E C 2.068 178.667 176.600 -0.001 0.000 0.988 248 E CA 1.314 57.730 56.400 0.026 0.000 0.804 248 E CB -0.103 29.608 29.700 0.019 0.000 0.745 248 E HN 0.446 nan 8.360 nan 0.000 0.458 249 K N 0.220 120.628 120.400 0.013 0.000 2.103 249 K HA -0.060 4.262 4.320 0.004 0.000 0.204 249 K C 2.084 178.591 176.600 -0.156 0.000 1.052 249 K CA 0.846 57.155 56.287 0.036 0.000 0.945 249 K CB 0.026 32.635 32.500 0.181 0.000 0.722 249 K HN 0.148 nan 8.250 nan 0.000 0.443 250 I N 0.987 121.345 120.570 -0.353 0.000 2.286 250 I HA -0.211 3.961 4.170 0.004 0.000 0.245 250 I C 2.329 178.215 176.117 -0.385 0.000 1.104 250 I CA 0.872 61.767 61.300 -0.675 0.000 1.397 250 I CB -0.304 37.398 38.000 -0.497 0.000 1.072 250 I HN -0.010 nan 8.210 nan 0.000 0.417 251 V N -1.358 118.411 119.914 -0.241 0.000 2.548 251 V HA -0.133 3.989 4.120 0.004 0.000 0.249 251 V C 2.516 178.551 176.094 -0.098 0.000 1.055 251 V CA 1.673 63.861 62.300 -0.187 0.000 1.065 251 V CB -0.955 30.781 31.823 -0.144 0.000 0.681 251 V HN 0.489 nan 8.190 nan 0.000 0.462 252 S N 1.082 116.745 115.700 -0.062 0.000 2.383 252 S HA 0.115 4.587 4.470 0.004 0.000 0.227 252 S C 2.086 176.700 174.600 0.023 0.000 1.026 252 S CA 1.244 59.437 58.200 -0.011 0.000 0.981 252 S CB -0.923 62.281 63.200 0.006 0.000 0.818 252 S HN 1.819 nan 8.310 nan 0.000 0.472 253 G N 0.996 109.806 108.800 0.016 0.000 2.186 253 G HA2 -0.241 3.721 3.960 0.004 0.000 0.266 253 G HA3 -0.241 3.721 3.960 0.004 0.000 0.266 253 G C 0.237 175.266 174.900 0.215 0.000 0.982 253 G CA 0.727 45.902 45.100 0.125 0.000 0.670 253 G HN 1.204 nan 8.290 nan 0.000 0.533 254 K N 0.290 120.772 120.400 0.137 0.000 2.402 254 K HA 0.636 4.958 4.320 0.004 0.000 0.285 254 K C 0.563 177.197 176.600 0.057 0.000 1.054 254 K CA 0.413 56.744 56.287 0.073 0.000 1.001 254 K CB 0.498 33.020 32.500 0.036 0.000 0.946 254 K HN 1.390 nan 8.250 nan 0.000 0.473 255 V N 0.070 119.925 119.914 -0.098 0.000 2.539 255 V HA 0.881 5.003 4.120 0.004 0.000 0.292 255 V C 0.731 176.519 176.094 -0.511 0.000 1.045 255 V CA -1.054 61.018 62.300 -0.380 0.000 0.945 255 V CB 1.111 32.511 31.823 -0.706 0.000 0.993 255 V HN 1.011 nan 8.190 nan 0.000 0.464 256 R N 2.567 122.806 120.500 -0.435 0.000 2.387 256 R HA 0.749 5.091 4.340 0.004 0.000 0.314 256 R C -0.995 175.116 176.300 -0.315 0.000 0.958 256 R CA -0.512 55.406 56.100 -0.304 0.000 0.846 256 R CB 0.762 30.987 30.300 -0.124 0.000 1.147 256 R HN 0.685 nan 8.270 nan 0.000 0.447 257 F N 2.656 122.590 119.950 -0.027 0.000 2.397 257 F HA 0.483 5.012 4.527 0.004 0.000 0.331 257 F C -1.551 173.982 175.800 -0.445 0.000 1.090 257 F CA -2.328 55.541 58.000 -0.219 0.000 1.065 257 F CB 2.091 41.047 39.000 -0.073 0.000 1.184 257 F HN 0.401 nan 8.300 nan 0.000 0.499 258 P HA 0.010 nan 4.420 nan 0.000 0.268 258 P C 0.458 177.452 177.300 -0.510 0.000 1.205 258 P CA 0.070 62.745 63.100 -0.708 0.000 0.771 258 P CB 0.866 31.838 31.700 -1.213 0.000 0.858 259 S N 2.108 117.681 115.700 -0.211 0.000 2.400 259 S HA -0.265 4.207 4.470 0.004 0.000 0.232 259 S C 1.664 176.238 174.600 -0.042 0.000 1.025 259 S CA 1.619 59.771 58.200 -0.081 0.000 0.993 259 S CB -1.411 61.783 63.200 -0.010 0.000 0.808 259 S HN 0.717 nan 8.310 nan 0.000 0.478 260 H N -0.273 118.782 119.070 -0.025 0.000 2.521 260 H HA 0.248 4.807 4.556 0.004 0.000 0.286 260 H C 0.118 175.533 175.328 0.145 0.000 1.034 260 H CA 0.159 56.230 56.048 0.039 0.000 1.278 260 H CB -0.695 29.082 29.762 0.026 0.000 1.386 260 H HN 0.299 nan 8.280 nan 0.000 0.567 261 F N 3.014 122.689 119.950 -0.459 0.000 2.578 261 F HA 0.091 4.620 4.527 0.004 0.000 0.376 261 F C 1.088 176.766 175.800 -0.205 0.000 1.085 261 F CA -0.671 57.108 58.000 -0.367 0.000 1.260 261 F CB 0.173 38.873 39.000 -0.501 0.000 1.095 261 F HN 0.343 nan 8.300 nan 0.000 0.573 262 S N 1.551 117.249 115.700 -0.004 0.000 2.608 262 S HA 0.103 4.576 4.470 0.004 0.000 0.261 262 S C 1.256 175.810 174.600 -0.077 0.000 1.314 262 S CA -0.308 57.888 58.200 -0.007 0.000 0.992 262 S CB 0.940 64.170 63.200 0.050 0.000 0.935 262 S HN 0.530 nan 8.310 nan 0.000 0.564 263 S N 0.957 116.634 115.700 -0.037 0.000 2.382 263 S HA -0.111 4.361 4.470 0.004 0.000 0.228 263 S C 1.407 175.967 174.600 -0.066 0.000 1.027 263 S CA 1.366 59.533 58.200 -0.055 0.000 0.991 263 S CB -0.675 62.518 63.200 -0.012 0.000 0.823 263 S HN 0.771 nan 8.310 nan 0.000 0.469 264 D N 1.236 121.645 120.400 0.014 0.000 2.092 264 D HA -0.085 4.558 4.640 0.004 0.000 0.193 264 D C 1.930 178.167 176.300 -0.105 0.000 0.994 264 D CA 0.717 54.792 54.000 0.124 0.000 0.828 264 D CB -0.524 40.463 40.800 0.313 0.000 0.963 264 D HN 0.209 nan 8.370 nan 0.000 0.450 265 L N 1.488 122.478 121.223 -0.388 0.000 1.989 265 L HA -0.170 4.173 4.340 0.004 0.000 0.211 265 L C 1.906 178.229 176.870 -0.912 0.000 1.071 265 L CA 1.856 56.057 54.840 -1.065 0.000 0.749 265 L CB -0.520 40.892 42.059 -1.079 0.000 0.890 265 L HN -0.102 nan 8.230 nan 0.000 0.431 266 K N -0.675 119.262 120.400 -0.773 0.000 2.103 266 K HA -0.241 4.081 4.320 0.004 0.000 0.207 266 K C 1.853 178.093 176.600 -0.600 0.000 1.048 266 K CA 1.786 57.459 56.287 -1.023 0.000 0.930 266 K CB -0.310 31.747 32.500 -0.739 0.000 0.716 266 K HN 0.471 nan 8.250 nan 0.000 0.444 267 D N 0.440 120.648 120.400 -0.319 0.000 2.123 267 D HA -0.118 4.525 4.640 0.004 0.000 0.200 267 D C 1.779 177.952 176.300 -0.212 0.000 0.976 267 D CA 0.393 54.319 54.000 -0.124 0.000 0.831 267 D CB 0.103 40.958 40.800 0.092 0.000 0.974 267 D HN -0.030 nan 8.370 nan 0.000 0.469 268 L N 0.501 121.443 121.223 -0.468 0.000 1.989 268 L HA -0.092 4.251 4.340 0.004 0.000 0.211 268 L C 2.041 178.638 176.870 -0.454 0.000 1.071 268 L CA 1.629 56.038 54.840 -0.719 0.000 0.749 268 L CB -0.666 40.865 42.059 -0.879 0.000 0.890 268 L HN 0.198 nan 8.230 nan 0.000 0.431 269 L N -1.006 119.949 121.223 -0.447 0.000 2.131 269 L HA -0.207 4.136 4.340 0.004 0.000 0.210 269 L C 2.688 179.514 176.870 -0.073 0.000 1.092 269 L CA 1.176 55.871 54.840 -0.241 0.000 0.759 269 L CB -0.598 41.349 42.059 -0.186 0.000 0.903 269 L HN 0.281 nan 8.230 nan 0.000 0.435 270 R N 0.176 120.643 120.500 -0.055 0.000 2.148 270 R HA -0.104 4.238 4.340 0.004 0.000 0.227 270 R C 1.757 177.991 176.300 -0.110 0.000 1.103 270 R CA 1.421 57.537 56.100 0.026 0.000 0.983 270 R CB -0.213 30.118 30.300 0.052 0.000 0.874 270 R HN 0.483 nan 8.270 nan 0.000 0.451 271 N N -0.543 117.981 118.700 -0.294 0.000 2.415 271 N HA -0.043 4.699 4.740 0.004 0.000 0.176 271 N C 1.041 176.374 175.510 -0.296 0.000 1.042 271 N CA 0.168 52.921 53.050 -0.495 0.000 0.902 271 N CB 0.242 37.936 38.487 -1.322 0.000 0.986 271 N HN -0.010 nan 8.380 nan 0.000 0.447 272 L N 0.356 121.467 121.223 -0.186 0.000 2.145 272 L HA 0.178 4.520 4.340 0.004 0.000 0.201 272 L C 0.788 177.615 176.870 -0.071 0.000 1.075 272 L CA 1.243 56.075 54.840 -0.014 0.000 0.773 272 L CB -0.280 41.770 42.059 -0.015 0.000 0.936 272 L HN 0.162 nan 8.230 nan 0.000 0.451 273 L N 0.463 121.546 121.223 -0.233 0.000 2.939 273 L HA 0.128 4.471 4.340 0.004 0.000 0.239 273 L C 0.066 176.887 176.870 -0.081 0.000 1.325 273 L CA -0.262 54.264 54.840 -0.525 0.000 1.170 273 L CB -0.534 41.243 42.059 -0.471 0.000 1.538 273 L HN 0.212 nan 8.230 nan 0.000 0.452 274 Q N 0.031 119.914 119.800 0.139 0.000 2.314 274 Q HA 0.127 4.469 4.340 0.004 0.000 0.257 274 Q C 0.696 176.936 176.000 0.401 0.000 0.975 274 Q CA 0.082 56.018 55.803 0.221 0.000 0.933 274 Q CB 1.627 30.441 28.738 0.126 0.000 1.195 274 Q HN 0.155 nan 8.270 nan 0.000 0.426 275 V N 2.867 122.991 119.914 0.351 0.000 2.332 275 V HA -0.154 3.968 4.120 0.004 0.000 0.248 275 V C 0.677 176.819 176.094 0.080 0.000 1.055 275 V CA 1.916 64.333 62.300 0.195 0.000 1.038 275 V CB -0.395 31.495 31.823 0.112 0.000 0.651 275 V HN 0.824 nan 8.190 nan 0.000 0.450 276 D N 0.494 120.947 120.400 0.088 0.000 2.359 276 D HA 0.029 4.672 4.640 0.004 0.000 0.250 276 D C 1.123 177.474 176.300 0.085 0.000 1.264 276 D CA 0.091 54.127 54.000 0.060 0.000 0.911 276 D CB 0.794 41.626 40.800 0.054 0.000 1.056 276 D HN 0.230 nan 8.370 nan 0.000 0.499 277 L N 3.712 124.973 121.223 0.064 0.000 2.129 277 L HA -0.232 4.110 4.340 0.004 0.000 0.212 277 L C 1.807 178.727 176.870 0.083 0.000 1.087 277 L CA 2.030 56.916 54.840 0.076 0.000 0.757 277 L CB -0.398 41.675 42.059 0.023 0.000 0.896 277 L HN 0.512 nan 8.230 nan 0.000 0.434 278 T N -4.161 110.430 114.554 0.062 0.000 3.118 278 T HA -0.056 4.296 4.350 0.004 0.000 0.260 278 T C 1.443 176.189 174.700 0.077 0.000 1.139 278 T CA 0.605 62.740 62.100 0.059 0.000 1.085 278 T CB -0.087 68.804 68.868 0.039 0.000 0.934 278 T HN 0.432 nan 8.240 nan 0.000 0.518 279 K N -0.061 120.396 120.400 0.096 0.000 2.402 279 K HA 0.283 4.605 4.320 0.004 0.000 0.204 279 K C 0.770 177.464 176.600 0.157 0.000 1.056 279 K CA -0.419 55.936 56.287 0.115 0.000 1.069 279 K CB 0.744 33.297 32.500 0.089 0.000 0.888 279 K HN 0.209 nan 8.250 nan 0.000 0.546 280 R N 1.055 121.661 120.500 0.175 0.000 2.410 280 R HA 0.148 4.490 4.340 0.004 0.000 0.288 280 R C -0.668 175.815 176.300 0.304 0.000 1.051 280 R CA -0.503 55.726 56.100 0.216 0.000 1.021 280 R CB 0.419 30.868 30.300 0.248 0.000 1.032 280 R HN -0.216 nan 8.270 nan 0.000 0.481 281 F N 2.294 122.253 119.950 0.014 0.000 2.563 281 F HA 0.177 4.706 4.527 0.004 0.000 0.363 281 F C 1.690 177.312 175.800 -0.297 0.000 1.123 281 F CA 1.140 59.078 58.000 -0.103 0.000 1.307 281 F CB 0.967 39.910 39.000 -0.095 0.000 1.115 281 F HN 0.899 nan 8.300 nan 0.000 0.592 282 G N 2.856 111.430 108.800 -0.376 0.000 2.284 282 G HA2 -0.364 3.598 3.960 0.004 0.000 0.230 282 G HA3 -0.364 3.598 3.960 0.004 0.000 0.230 282 G C 1.017 175.815 174.900 -0.170 0.000 1.021 282 G CA 0.397 45.012 45.100 -0.808 0.000 0.619 282 G HN 0.610 nan 8.290 nan 0.000 0.510 283 N N 0.251 118.960 118.700 0.015 0.000 2.203 283 N HA 0.404 5.146 4.740 0.004 0.000 0.207 283 N C 1.050 176.583 175.510 0.038 0.000 1.130 283 N CA -0.036 53.066 53.050 0.086 0.000 0.861 283 N CB 0.014 38.590 38.487 0.147 0.000 1.005 283 N HN 0.558 nan 8.380 nan 0.000 0.507 284 L N 0.485 121.707 121.223 -0.002 0.000 2.567 284 L HA 0.231 4.573 4.340 0.004 0.000 0.238 284 L C 1.876 178.723 176.870 -0.037 0.000 1.168 284 L CA -0.503 54.334 54.840 -0.005 0.000 0.817 284 L CB 0.415 42.468 42.059 -0.010 0.000 1.409 284 L HN 0.106 nan 8.230 nan 0.000 0.502 285 K N -0.565 119.814 120.400 -0.034 0.000 2.097 285 K HA -0.175 4.147 4.320 0.004 0.000 0.205 285 K C 1.381 177.941 176.600 -0.066 0.000 1.050 285 K CA 1.840 58.103 56.287 -0.039 0.000 0.938 285 K CB -0.245 32.239 32.500 -0.028 0.000 0.718 285 K HN 0.385 nan 8.250 nan 0.000 0.442 286 N N 0.748 119.389 118.700 -0.100 0.000 2.515 286 N HA 0.013 4.755 4.740 0.004 0.000 0.185 286 N C 0.775 176.184 175.510 -0.168 0.000 1.109 286 N CA 0.954 53.925 53.050 -0.132 0.000 0.903 286 N CB 0.247 38.640 38.487 -0.157 0.000 0.969 286 N HN 0.531 nan 8.380 nan 0.000 0.450 287 G N 0.062 108.762 108.800 -0.166 0.000 2.591 287 G HA2 -0.376 3.586 3.960 0.004 0.000 0.298 287 G HA3 -0.376 3.586 3.960 0.004 0.000 0.298 287 G C 0.972 175.690 174.900 -0.303 0.000 1.195 287 G CA 0.363 45.360 45.100 -0.172 0.000 0.989 287 G HN 0.367 nan 8.290 nan 0.000 0.551 288 V N 2.058 121.814 119.914 -0.264 0.000 2.720 288 V HA -0.124 3.998 4.120 0.004 0.000 0.256 288 V C 2.570 178.416 176.094 -0.414 0.000 1.082 288 V CA 2.845 64.917 62.300 -0.381 0.000 1.101 288 V CB -0.656 31.050 31.823 -0.195 0.000 0.693 288 V HN 0.627 nan 8.190 nan 0.000 0.479 289 N N 0.385 118.885 118.700 -0.334 0.000 2.309 289 N HA -0.131 4.611 4.740 0.004 0.000 0.182 289 N C 1.376 176.682 175.510 -0.339 0.000 1.018 289 N CA 1.505 54.367 53.050 -0.313 0.000 0.876 289 N CB -0.342 38.008 38.487 -0.228 0.000 0.972 289 N HN 0.551 nan 8.380 nan 0.000 0.434 290 D N 0.759 120.865 120.400 -0.489 0.000 2.219 290 D HA -0.014 4.629 4.640 0.004 0.000 0.205 290 D C 1.986 177.938 176.300 -0.580 0.000 0.970 290 D CA 0.465 53.998 54.000 -0.778 0.000 0.851 290 D CB 0.165 40.076 40.800 -1.482 0.000 0.943 290 D HN 0.375 nan 8.370 nan 0.000 0.488 291 I N 0.460 120.817 120.570 -0.355 0.000 2.429 291 I HA -0.119 4.053 4.170 0.004 0.000 0.247 291 I C 2.185 178.294 176.117 -0.012 0.000 1.099 291 I CA 0.530 61.817 61.300 -0.022 0.000 1.422 291 I CB -0.065 37.819 38.000 -0.194 0.000 1.112 291 I HN -0.187 nan 8.210 nan 0.000 0.430 292 K N 1.210 121.414 120.400 -0.327 0.000 2.147 292 K HA -0.128 4.194 4.320 0.004 0.000 0.205 292 K C 1.167 177.784 176.600 0.029 0.000 1.049 292 K CA 1.562 57.564 56.287 -0.476 0.000 0.936 292 K CB -0.315 31.624 32.500 -0.934 0.000 0.722 292 K HN 0.437 nan 8.250 nan 0.000 0.446 293 N N -0.047 118.668 118.700 0.025 0.000 2.270 293 N HA -0.043 4.699 4.740 0.004 0.000 0.198 293 N C -0.044 175.591 175.510 0.208 0.000 1.117 293 N CA -0.250 52.865 53.050 0.108 0.000 0.845 293 N CB 0.227 38.711 38.487 -0.005 0.000 0.980 293 N HN 0.150 nan 8.380 nan 0.000 0.486 294 H N 1.472 120.709 119.070 0.279 0.000 2.732 294 H HA 0.064 4.623 4.556 0.004 0.000 0.351 294 H C 1.142 176.683 175.328 0.355 0.000 1.090 294 H CA 0.725 56.986 56.048 0.355 0.000 1.431 294 H CB 1.061 31.127 29.762 0.508 0.000 1.447 294 H HN 0.100 nan 8.280 nan 0.000 0.582 295 K N 4.258 124.696 120.400 0.062 0.000 2.442 295 K HA -0.173 4.149 4.320 0.004 0.000 0.198 295 K C 1.816 178.593 176.600 0.294 0.000 1.044 295 K CA 1.107 57.480 56.287 0.143 0.000 0.948 295 K CB -0.826 31.678 32.500 0.006 0.000 0.762 295 K HN 0.805 nan 8.250 nan 0.000 0.472 296 W N -0.434 121.081 121.300 0.358 0.000 2.519 296 W HA 0.124 4.787 4.660 0.004 0.000 0.266 296 W C 0.591 176.998 176.519 -0.188 0.000 1.253 296 W CA 0.623 57.968 57.345 -0.000 0.000 1.274 296 W CB 0.132 29.474 29.460 -0.198 0.000 1.114 296 W HN 0.223 nan 8.180 nan 0.000 0.596 297 F N -0.178 119.941 119.950 0.281 0.000 2.647 297 F HA 0.324 4.854 4.527 0.004 0.000 0.300 297 F C 1.986 177.832 175.800 0.077 0.000 1.106 297 F CA 0.376 58.445 58.000 0.116 0.000 1.313 297 F CB -0.825 38.424 39.000 0.416 0.000 1.007 297 F HN -0.081 nan 8.300 nan 0.000 0.536 298 A N 0.018 122.947 122.820 0.181 0.000 1.940 298 A HA -0.213 4.110 4.320 0.004 0.000 0.219 298 A C 2.250 179.863 177.584 0.049 0.000 1.176 298 A CA 2.331 54.442 52.037 0.123 0.000 0.631 298 A CB -1.127 17.914 19.000 0.069 0.000 0.814 298 A HN 0.358 nan 8.150 nan 0.000 0.446 299 T N -3.412 111.121 114.554 -0.036 0.000 3.169 299 T HA 0.164 4.516 4.350 0.004 0.000 0.250 299 T C 0.446 175.084 174.700 -0.104 0.000 1.111 299 T CA 0.567 62.624 62.100 -0.071 0.000 1.010 299 T CB -0.476 68.323 68.868 -0.116 0.000 0.984 299 T HN 0.166 nan 8.240 nan 0.000 0.537 300 T N 3.489 117.966 114.554 -0.128 0.000 2.780 300 T HA 0.257 4.609 4.350 0.004 0.000 0.294 300 T C -0.521 174.000 174.700 -0.299 0.000 0.949 300 T CA -0.449 61.469 62.100 -0.303 0.000 1.074 300 T CB 1.009 69.541 68.868 -0.561 0.000 0.910 300 T HN 0.240 nan 8.240 nan 0.000 0.501 301 D N 2.413 122.695 120.400 -0.197 0.000 2.428 301 D HA 0.127 4.769 4.640 0.004 0.000 0.221 301 D C 0.319 176.595 176.300 -0.040 0.000 1.123 301 D CA -0.808 53.165 54.000 -0.044 0.000 0.869 301 D CB 0.352 41.161 40.800 0.015 0.000 1.032 301 D HN 0.590 nan 8.370 nan 0.000 0.506 302 W N 3.076 124.430 121.300 0.091 0.000 2.350 302 W HA -0.081 4.581 4.660 0.004 0.000 0.289 302 W C 1.990 178.601 176.519 0.154 0.000 1.215 302 W CA 0.254 57.664 57.345 0.108 0.000 1.236 302 W CB -0.123 29.380 29.460 0.071 0.000 1.130 302 W HN 0.471 nan 8.180 nan 0.000 0.541 303 I N -0.554 120.210 120.570 0.324 0.000 2.480 303 I HA -0.125 4.047 4.170 0.004 0.000 0.251 303 I C 2.510 178.772 176.117 0.241 0.000 1.124 303 I CA 1.000 62.459 61.300 0.264 0.000 1.444 303 I CB -0.845 37.252 38.000 0.161 0.000 1.098 303 I HN -0.089 nan 8.210 nan 0.000 0.428 304 A N 1.126 124.047 122.820 0.169 0.000 2.015 304 A HA -0.100 4.222 4.320 0.004 0.000 0.219 304 A C 2.264 179.955 177.584 0.179 0.000 1.163 304 A CA 1.054 53.171 52.037 0.134 0.000 0.646 304 A CB -0.451 18.604 19.000 0.091 0.000 0.806 304 A HN 0.272 nan 8.150 nan 0.000 0.448 305 I N -1.590 119.101 120.570 0.202 0.000 2.202 305 I HA -0.210 3.962 4.170 0.004 0.000 0.242 305 I C 2.381 178.759 176.117 0.435 0.000 1.091 305 I CA 1.569 63.026 61.300 0.263 0.000 1.368 305 I CB -1.313 36.736 38.000 0.082 0.000 1.058 305 I HN 0.576 nan 8.210 nan 0.000 0.410 306 Y N 2.220 122.711 120.300 0.320 0.000 2.128 306 Y HA -0.269 4.284 4.550 0.004 0.000 0.284 306 Y C 2.600 178.457 175.900 -0.071 0.000 1.154 306 Y CA 1.845 60.052 58.100 0.178 0.000 1.149 306 Y CB -0.342 38.186 38.460 0.113 0.000 0.976 306 Y HN 0.238 nan 8.280 nan 0.000 0.505 307 Q N 0.188 119.956 119.800 -0.054 0.000 2.472 307 Q HA -0.019 4.324 4.340 0.004 0.000 0.208 307 Q C 0.091 175.963 176.000 -0.213 0.000 0.958 307 Q CA 0.622 56.322 55.803 -0.171 0.000 0.932 307 Q CB 0.052 28.790 28.738 0.000 0.000 1.007 307 Q HN 0.443 nan 8.270 nan 0.000 0.508 308 R N 0.028 120.431 120.500 -0.162 0.000 3.531 308 R HA -0.166 4.176 4.340 0.004 0.000 0.280 308 R C -0.006 176.266 176.300 -0.048 0.000 1.130 308 R CA 0.497 56.423 56.100 -0.290 0.000 0.757 308 R CB -1.124 28.726 30.300 -0.751 0.000 1.218 308 R HN 0.144 nan 8.270 nan 0.000 0.454 309 K N 0.143 120.584 120.400 0.067 0.000 2.417 309 K HA 0.136 4.458 4.320 0.004 0.000 0.196 309 K C 0.451 177.129 176.600 0.130 0.000 1.023 309 K CA 0.245 56.576 56.287 0.072 0.000 1.122 309 K CB 0.819 33.343 32.500 0.040 0.000 0.850 309 K HN -0.005 nan 8.250 nan 0.000 0.521 310 V N 2.277 122.346 119.914 0.259 0.000 2.481 310 V HA 0.169 4.292 4.120 0.004 0.000 0.286 310 V C 0.405 176.604 176.094 0.175 0.000 1.042 310 V CA -0.624 61.803 62.300 0.212 0.000 0.928 310 V CB 1.188 33.181 31.823 0.284 0.000 0.986 310 V HN 0.318 nan 8.190 nan 0.000 0.462 311 E N 3.240 123.427 120.200 -0.022 0.000 2.220 311 E HA 0.536 4.889 4.350 0.004 0.000 0.272 311 E C 0.494 176.831 176.600 -0.438 0.000 1.099 311 E CA 0.090 56.404 56.400 -0.142 0.000 0.907 311 E CB 0.428 30.035 29.700 -0.154 0.000 1.022 311 E HN 1.293 nan 8.360 nan 0.000 0.428 312 A N 4.623 127.125 122.820 -0.531 0.000 2.540 312 A HA 0.380 4.703 4.320 0.004 0.000 0.239 312 A C -0.698 176.371 177.584 -0.859 0.000 1.061 312 A CA -0.204 51.173 52.037 -1.099 0.000 0.758 312 A CB 0.277 18.945 19.000 -0.553 0.000 0.991 312 A HN 0.658 nan 8.150 nan 0.000 0.502 313 P HA 0.115 nan 4.420 nan 0.000 0.249 313 P C -0.414 176.545 177.300 -0.569 0.000 1.229 313 P CA 0.676 63.323 63.100 -0.754 0.000 0.788 313 P CB -0.046 31.121 31.700 -0.888 0.000 1.072 314 F N 0.624 120.185 119.950 -0.649 0.000 2.722 314 F HA 0.520 5.049 4.527 0.004 0.000 0.336 314 F C -1.587 174.056 175.800 -0.262 0.000 1.216 314 F CA -1.175 56.570 58.000 -0.424 0.000 1.065 314 F CB 0.668 39.393 39.000 -0.458 0.000 1.325 314 F HN -0.255 nan 8.300 nan 0.000 0.524 315 I N 5.045 125.153 120.570 -0.771 0.000 2.339 315 I HA 0.790 4.962 4.170 0.004 0.000 0.290 315 I C -2.510 173.096 176.117 -0.852 0.000 0.994 315 I CA -2.522 58.381 61.300 -0.662 0.000 1.191 315 I CB 0.671 38.469 38.000 -0.338 0.000 1.343 315 I HN 0.467 nan 8.210 nan 0.000 0.458 316 P HA 0.354 nan 4.420 nan 0.000 0.265 316 P C 0.327 177.491 177.300 -0.226 0.000 1.193 316 P CA 0.131 62.943 63.100 -0.480 0.000 0.765 316 P CB 0.333 31.888 31.700 -0.242 0.000 0.823 317 K N 1.684 122.014 120.400 -0.117 0.000 2.245 317 K HA 0.420 4.742 4.320 0.004 0.000 0.281 317 K C -0.039 176.555 176.600 -0.011 0.000 1.079 317 K CA 0.171 56.432 56.287 -0.044 0.000 1.000 317 K CB -1.336 31.171 32.500 0.012 0.000 1.038 317 K HN 0.498 nan 8.250 nan 0.000 0.430 318 F N 0.720 120.653 119.950 -0.027 0.000 2.443 318 F HA 0.775 5.305 4.527 0.004 0.000 0.335 318 F C 0.700 176.505 175.800 0.007 0.000 1.104 318 F CA -0.894 57.104 58.000 -0.003 0.000 1.013 318 F CB 0.465 39.455 39.000 -0.017 0.000 1.136 318 F HN 0.904 nan 8.300 nan 0.000 0.470 319 K N 1.510 121.925 120.400 0.027 0.000 2.443 319 K HA 0.871 5.193 4.320 0.004 0.000 0.284 319 K C 0.996 177.610 176.600 0.024 0.000 0.992 319 K CA -0.042 56.260 56.287 0.026 0.000 1.292 319 K CB -0.417 32.105 32.500 0.037 0.000 1.705 319 K HN 2.090 nan 8.250 nan 0.000 0.778 320 G N 0.854 109.669 108.800 0.025 0.000 2.599 320 G HA2 0.506 4.468 3.960 0.004 0.000 0.264 320 G HA3 0.506 4.468 3.960 0.004 0.000 0.264 320 G C -2.013 172.891 174.900 0.007 0.000 1.200 320 G CA -0.657 44.456 45.100 0.022 0.000 0.896 320 G HN 0.617 nan 8.290 nan 0.000 0.536 321 P HA 0.244 nan 4.420 nan 0.000 0.271 321 P C 0.639 177.671 177.300 -0.447 0.000 1.218 321 P CA 1.005 64.025 63.100 -0.133 0.000 0.780 321 P CB 1.195 32.876 31.700 -0.031 0.000 0.901 322 G N -0.211 108.245 108.800 -0.572 0.000 2.159 322 G HA2 -0.161 3.801 3.960 0.004 0.000 0.227 322 G HA3 -0.161 3.801 3.960 0.004 0.000 0.227 322 G C 0.092 174.945 174.900 -0.079 0.000 0.986 322 G CA 0.103 44.879 45.100 -0.540 0.000 0.651 322 G HN 0.948 nan 8.290 nan 0.000 0.523 323 D N 0.384 120.839 120.400 0.091 0.000 2.280 323 D HA 0.677 5.319 4.640 0.004 0.000 0.243 323 D C 1.278 177.768 176.300 0.318 0.000 1.129 323 D CA 0.578 54.672 54.000 0.156 0.000 0.848 323 D CB 0.459 41.337 40.800 0.130 0.000 1.107 323 D HN 0.885 nan 8.370 nan 0.000 0.471 324 T N -2.486 112.238 114.554 0.283 0.000 3.145 324 T HA 0.384 4.737 4.350 0.004 0.000 0.255 324 T C 2.264 177.197 174.700 0.389 0.000 1.039 324 T CA 0.908 63.257 62.100 0.416 0.000 0.928 324 T CB 0.075 69.089 68.868 0.244 0.000 1.029 324 T HN 0.575 nan 8.240 nan 0.000 0.554 325 S N 3.033 118.889 115.700 0.260 0.000 2.392 325 S HA -0.224 4.249 4.470 0.004 0.000 0.232 325 S C 1.792 176.483 174.600 0.151 0.000 1.041 325 S CA 1.857 60.162 58.200 0.176 0.000 1.026 325 S CB -0.921 62.358 63.200 0.132 0.000 0.845 325 S HN 0.729 nan 8.310 nan 0.000 0.465 326 N N -0.488 118.297 118.700 0.142 0.000 2.449 326 N HA 0.322 5.064 4.740 0.004 0.000 0.191 326 N C -0.642 174.714 175.510 -0.257 0.000 1.161 326 N CA -0.044 52.968 53.050 -0.062 0.000 0.863 326 N CB 0.175 38.585 38.487 -0.129 0.000 0.980 326 N HN 0.470 nan 8.380 nan 0.000 0.458 327 F N -0.736 119.291 119.950 0.128 0.000 2.631 327 F HA 0.327 4.856 4.527 0.003 0.000 0.328 327 F C 0.339 176.203 175.800 0.107 0.000 1.067 327 F CA -1.384 56.710 58.000 0.156 0.000 0.969 327 F CB 1.027 40.166 39.000 0.230 0.000 1.332 327 F HN -0.217 nan 8.300 nan 0.000 0.490 328 D N -0.064 120.506 120.400 0.282 0.000 2.387 328 D HA 0.182 4.824 4.640 0.004 0.000 0.251 328 D C -1.207 174.990 176.300 -0.171 0.000 1.141 328 D CA -0.216 53.747 54.000 -0.062 0.000 0.987 328 D CB 0.757 41.348 40.800 -0.348 0.000 1.116 328 D HN 0.290 nan 8.370 nan 0.000 0.491 329 D N 1.072 121.296 120.400 -0.293 0.000 2.280 329 D HA 0.229 4.871 4.640 0.004 0.000 0.243 329 D C -0.658 175.390 176.300 -0.421 0.000 1.129 329 D CA 0.178 54.059 54.000 -0.198 0.000 0.848 329 D CB 0.419 41.169 40.800 -0.084 0.000 1.107 329 D HN 0.280 nan 8.370 nan 0.000 0.471 330 Y N -0.268 120.063 120.300 0.052 0.000 2.570 330 Y HA 0.218 4.771 4.550 0.004 0.000 0.345 330 Y C 0.794 176.713 175.900 0.031 0.000 1.014 330 Y CA -1.210 56.913 58.100 0.039 0.000 1.063 330 Y CB 1.212 39.693 38.460 0.035 0.000 1.272 330 Y HN 0.203 nan 8.280 nan 0.000 0.477 331 E N 1.295 121.610 120.200 0.191 0.000 2.376 331 E HA 0.000 4.353 4.350 0.004 0.000 0.266 331 E C -1.005 175.661 176.600 0.109 0.000 1.009 331 E CA -0.190 56.278 56.400 0.113 0.000 0.902 331 E CB 0.597 30.349 29.700 0.086 0.000 0.972 331 E HN 0.482 nan 8.360 nan 0.000 0.439 332 E N 3.572 123.821 120.200 0.081 0.000 2.044 332 E HA 0.125 4.477 4.350 0.004 0.000 0.282 332 E C -1.119 175.511 176.600 0.049 0.000 1.031 332 E CA 0.019 56.459 56.400 0.067 0.000 0.824 332 E CB 0.703 30.439 29.700 0.061 0.000 1.076 332 E HN 0.378 nan 8.360 nan 0.000 0.395 333 E N 2.018 122.243 120.200 0.042 0.000 2.232 333 E HA 0.227 4.580 4.350 0.004 0.000 0.265 333 E C -0.609 176.009 176.600 0.031 0.000 1.001 333 E CA -0.957 55.463 56.400 0.033 0.000 0.870 333 E CB 1.077 30.793 29.700 0.026 0.000 1.175 333 E HN 0.314 nan 8.360 nan 0.000 0.407 334 E N 0.676 120.893 120.200 0.029 0.000 2.344 334 E HA 0.195 4.547 4.350 0.004 0.000 0.270 334 E C -0.722 175.898 176.600 0.034 0.000 1.021 334 E CA -0.055 56.364 56.400 0.031 0.000 0.887 334 E CB 0.664 30.381 29.700 0.028 0.000 0.997 334 E HN 0.468 nan 8.360 nan 0.000 0.429 335 I N 3.235 123.833 120.570 0.047 0.000 2.260 335 I HA 0.546 4.718 4.170 0.004 0.000 0.297 335 I C 0.729 176.885 176.117 0.066 0.000 1.143 335 I CA 0.251 61.589 61.300 0.063 0.000 1.271 335 I CB -0.644 37.417 38.000 0.102 0.000 1.461 335 I HN 0.654 nan 8.210 nan 0.000 0.530 336 R N 4.695 125.222 120.500 0.045 0.000 2.248 336 R HA 0.683 5.026 4.340 0.004 0.000 0.328 336 R C -0.333 175.995 176.300 0.047 0.000 1.067 336 R CA 0.164 56.288 56.100 0.040 0.000 0.924 336 R CB 0.284 30.598 30.300 0.024 0.000 1.013 336 R HN 1.112 nan 8.270 nan 0.000 0.454 340 N N 3.060 121.770 118.700 0.017 0.000 2.479 340 N HA 0.177 4.919 4.740 0.004 0.000 0.285 340 N C -0.015 175.507 175.510 0.020 0.000 1.075 340 N CA -0.113 52.947 53.050 0.017 0.000 0.967 340 N CB 1.144 39.640 38.487 0.015 0.000 1.137 340 N HN 0.123 nan 8.380 nan 0.000 0.472 341 E N 1.606 121.820 120.200 0.023 0.000 2.104 341 E HA 0.169 4.522 4.350 0.004 0.000 0.278 341 E C -0.559 176.057 176.600 0.027 0.000 1.127 341 E CA -0.325 56.092 56.400 0.028 0.000 0.897 341 E CB 0.103 29.823 29.700 0.033 0.000 1.043 341 E HN 0.510 nan 8.360 nan 0.000 0.410 342 K N 2.313 122.727 120.400 0.024 0.000 2.118 342 K HA 0.235 4.558 4.320 0.004 0.000 0.267 342 K C 0.374 177.006 176.600 0.054 0.000 0.991 342 K CA -0.025 56.279 56.287 0.028 0.000 0.916 342 K CB 0.320 32.827 32.500 0.012 0.000 1.041 342 K HN 0.810 nan 8.250 nan 0.000 0.455 343 C N 1.723 121.071 119.300 0.079 0.000 3.989 343 C HA -0.147 4.315 4.460 0.004 0.000 0.297 343 C C 2.071 177.176 174.990 0.192 0.000 1.435 343 C CA 0.153 59.260 59.018 0.148 0.000 2.040 343 C CB -2.488 25.419 27.740 0.280 0.000 1.308 343 C HN 1.204 nan 8.230 nan 0.000 0.704 344 G N 0.715 109.578 108.800 0.106 0.000 2.453 344 G HA2 -0.014 3.948 3.960 0.004 0.000 0.215 344 G HA3 -0.014 3.948 3.960 0.004 0.000 0.215 344 G C 1.609 176.556 174.900 0.079 0.000 1.201 344 G CA 2.025 47.185 45.100 0.101 0.000 0.784 344 G HN 0.948 nan 8.290 nan 0.000 0.545 345 K N 0.716 121.132 120.400 0.026 0.000 2.074 345 K HA -0.125 4.197 4.320 0.004 0.000 0.209 345 K C 2.256 178.811 176.600 -0.074 0.000 1.048 345 K CA 2.207 58.485 56.287 -0.016 0.000 0.926 345 K CB -0.819 31.664 32.500 -0.029 0.000 0.713 345 K HN 0.475 nan 8.250 nan 0.000 0.444 346 E N -0.877 119.229 120.200 -0.156 0.000 2.153 346 E HA 0.003 4.356 4.350 0.004 0.000 0.194 346 E C 1.109 177.351 176.600 -0.596 0.000 0.988 346 E CA 1.335 57.482 56.400 -0.422 0.000 0.811 346 E CB -0.125 29.187 29.700 -0.648 0.000 0.746 346 E HN 0.712 nan 8.360 nan 0.000 0.466 347 F N -0.692 119.248 119.950 -0.017 0.000 2.708 347 F HA 0.179 4.708 4.527 0.004 0.000 0.300 347 F C 1.844 177.682 175.800 0.064 0.000 1.118 347 F CA -0.223 57.783 58.000 0.010 0.000 1.307 347 F CB 0.527 39.481 39.000 -0.077 0.000 0.986 347 F HN -0.074 nan 8.300 nan 0.000 0.522 348 T N 0.367 115.004 114.554 0.137 0.000 2.833 348 T HA -0.217 4.135 4.350 0.004 0.000 0.269 348 T C 1.973 176.745 174.700 0.120 0.000 1.054 348 T CA 2.226 64.395 62.100 0.115 0.000 1.135 348 T CB -0.032 68.866 68.868 0.050 0.000 0.869 348 T HN 0.523 nan 8.240 nan 0.000 0.466 349 E N -0.465 119.798 120.200 0.105 0.000 2.285 349 E HA 0.084 4.436 4.350 0.004 0.000 0.194 349 E C 0.840 177.506 176.600 0.111 0.000 0.997 349 E CA 0.080 56.518 56.400 0.064 0.000 0.845 349 E CB -0.594 29.107 29.700 0.001 0.000 0.782 349 E HN 0.556 nan 8.360 nan 0.000 0.491 350 F N 0.000 119.995 119.950 0.076 0.000 2.286 350 F HA 0.000 4.529 4.527 0.004 0.000 0.279 350 F CA 0.000 58.050 58.000 0.084 0.000 1.383 350 F CB 0.000 39.083 39.000 0.139 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574