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 2ejv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRALAKLAPE EGLTLVDRPV PEPGPGEILV RVEAASICGT DLHIWKWDAW DATA SEQUENCE ARGRIRPPLV TGHEFSGVVE AVGPGVRRPQ VGDHVSLESH IVCHACPACR DATA SEQUENCE TGNYHVCLNT QILGVDRDGG FAEYVVVPAE NAWVNPKDLP FEVAAILEPF DATA SEQUENCE GNAVHTVYAG SGVSGKSVLI TGAGPIGLMA AMVVRASGAG PILVSDPNPY DATA SEQUENCE RLAFARPYAD RLVNPLEEDL LEVVRRVTGS GVEVLLEFSG NEAAIHQGLM DATA SEQUENCE ALIPGGEARI LGIPSDPIRF DLAGELVMRG ITAFGIAGRR LWQTWMQGTA DATA SEQUENCE LVYSGRVDLS PLLTHRLPLS RYREAFGLLA SGQAVKVILD PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 R N 1.843 122.374 120.500 0.052 0.000 2.539 2 R HA 0.851 5.191 4.340 0.000 0.000 0.275 2 R C -1.179 175.137 176.300 0.028 0.000 1.077 2 R CA 0.536 56.654 56.100 0.031 0.000 1.097 2 R CB 1.071 31.384 30.300 0.022 0.000 1.018 2 R HN 0.953 nan 8.270 nan 0.000 0.483 3 A N 3.754 126.583 122.820 0.016 0.000 2.604 3 A HA 0.457 4.777 4.320 0.000 0.000 0.295 3 A C -2.057 175.520 177.584 -0.011 0.000 1.067 3 A CA -0.769 51.279 52.037 0.018 0.000 0.683 3 A CB 1.656 20.670 19.000 0.024 0.000 1.281 3 A HN 0.575 nan 8.150 nan 0.000 0.407 4 L N 1.299 122.525 121.223 0.005 0.000 2.325 4 L HA 0.894 5.235 4.340 0.000 0.000 0.281 4 L C -0.034 176.834 176.870 -0.005 0.000 1.004 4 L CA 0.179 54.967 54.840 -0.086 0.000 0.823 4 L CB 1.105 43.070 42.059 -0.156 0.000 1.236 4 L HN 1.470 nan 8.230 nan 0.000 0.415 5 A N 3.979 126.765 122.820 -0.056 0.000 2.566 5 A HA 0.768 5.088 4.320 0.000 0.000 0.292 5 A C -1.417 176.150 177.584 -0.029 0.000 1.112 5 A CA -0.833 51.201 52.037 -0.006 0.000 0.707 5 A CB 1.476 20.476 19.000 0.000 0.000 1.302 5 A HN 0.535 nan 8.150 nan 0.000 0.409 6 K N 1.161 121.563 120.400 0.002 0.000 2.264 6 K HA 0.576 4.896 4.320 0.000 0.000 0.277 6 K C -0.425 176.131 176.600 -0.074 0.000 1.067 6 K CA -0.028 56.235 56.287 -0.040 0.000 0.900 6 K CB 0.072 32.579 32.500 0.010 0.000 1.124 6 K HN 0.549 nan 8.250 nan 0.000 0.469 7 L N 2.276 123.436 121.223 -0.105 0.000 2.640 7 L HA 0.440 4.780 4.340 0.000 0.000 0.230 7 L C 0.225 177.017 176.870 -0.130 0.000 1.123 7 L CA -0.178 54.606 54.840 -0.093 0.000 0.900 7 L CB 0.278 42.296 42.059 -0.069 0.000 1.146 7 L HN 0.698 nan 8.230 nan 0.000 0.484 8 A N -0.693 121.993 122.820 -0.222 0.000 2.605 8 A HA 0.585 4.905 4.320 0.000 0.000 0.294 8 A C -2.716 174.547 177.584 -0.534 0.000 1.062 8 A CA -0.885 50.992 52.037 -0.266 0.000 0.682 8 A CB 0.725 19.607 19.000 -0.197 0.000 1.278 8 A HN -0.209 nan 8.150 nan 0.000 0.410 9 P HA 0.210 nan 4.420 nan 0.000 0.252 9 P C -0.559 176.101 177.300 -1.067 0.000 1.635 9 P CA 0.914 63.489 63.100 -0.874 0.000 1.206 9 P CB -0.539 31.140 31.700 -0.035 0.000 1.911 10 E N -0.300 118.960 120.200 -1.566 0.000 2.402 10 E HA 0.324 4.674 4.350 0.000 0.000 0.270 10 E C -1.023 175.277 176.600 -0.500 0.000 1.131 10 E CA -1.189 54.749 56.400 -0.770 0.000 0.884 10 E CB 0.706 30.192 29.700 -0.355 0.000 1.564 10 E HN 0.038 nan 8.360 nan 0.000 0.456 11 E N 0.237 120.325 120.200 -0.187 0.000 2.410 11 E HA 0.421 4.771 4.350 0.000 0.000 0.255 11 E C 0.504 176.982 176.600 -0.204 0.000 1.194 11 E CA 0.473 56.774 56.400 -0.165 0.000 0.955 11 E CB 0.273 29.853 29.700 -0.199 0.000 0.988 11 E HN 0.838 nan 8.360 nan 0.000 0.461 12 G N -0.204 108.414 108.800 -0.302 0.000 2.860 12 G HA2 -0.226 3.734 3.960 0.000 0.000 0.553 12 G HA3 -0.226 3.734 3.960 0.000 0.000 0.553 12 G C -0.835 174.126 174.900 0.101 0.000 1.439 12 G CA -0.584 44.485 45.100 -0.053 0.000 0.879 12 G HN 0.343 nan 8.290 nan 0.000 0.545 13 L N -0.735 120.590 121.223 0.170 0.000 2.327 13 L HA 0.815 5.155 4.340 0.000 0.000 0.258 13 L C 0.139 176.942 176.870 -0.112 0.000 1.024 13 L CA -1.045 53.761 54.840 -0.058 0.000 0.825 13 L CB 2.763 44.655 42.059 -0.277 0.000 1.386 13 L HN 0.760 nan 8.230 nan 0.000 0.417 14 T N 1.950 116.408 114.554 -0.161 0.000 2.848 14 T HA 0.433 4.783 4.350 0.000 0.000 0.285 14 T C -0.699 173.923 174.700 -0.131 0.000 0.995 14 T CA -0.558 61.487 62.100 -0.092 0.000 0.970 14 T CB 1.647 70.490 68.868 -0.042 0.000 0.976 14 T HN 0.096 nan 8.240 nan 0.000 0.441 15 L N 4.671 125.853 121.223 -0.068 0.000 2.361 15 L HA 0.476 4.816 4.340 0.000 0.000 0.278 15 L C 0.460 177.321 176.870 -0.015 0.000 1.113 15 L CA 0.133 54.947 54.840 -0.043 0.000 0.849 15 L CB 0.125 42.210 42.059 0.043 0.000 1.155 15 L HN 0.626 nan 8.230 nan 0.000 0.452 16 V N 0.870 120.773 119.914 -0.018 0.000 3.155 16 V HA 0.651 4.771 4.120 0.000 0.000 0.313 16 V C -0.504 175.593 176.094 0.004 0.000 1.162 16 V CA -0.995 61.302 62.300 -0.006 0.000 1.048 16 V CB 2.796 34.613 31.823 -0.010 0.000 1.092 16 V HN 0.621 nan 8.190 nan 0.000 0.447 17 D N 1.876 122.280 120.400 0.007 0.000 2.453 17 D HA 0.457 5.098 4.640 0.000 0.000 0.238 17 D C -0.702 175.604 176.300 0.010 0.000 1.088 17 D CA -0.402 53.605 54.000 0.012 0.000 0.854 17 D CB 1.469 42.276 40.800 0.011 0.000 1.076 17 D HN 0.442 nan 8.370 nan 0.000 0.533 18 R N 2.262 122.771 120.500 0.015 0.000 2.720 18 R HA 0.532 4.872 4.340 0.000 0.000 0.272 18 R C -2.232 174.074 176.300 0.010 0.000 0.991 18 R CA -1.630 54.477 56.100 0.012 0.000 1.010 18 R CB 1.437 31.747 30.300 0.017 0.000 1.141 18 R HN 0.280 nan 8.270 nan 0.000 0.494 19 P HA 0.142 nan 4.420 nan 0.000 0.276 19 P C -0.307 176.980 177.300 -0.022 0.000 1.261 19 P CA -0.463 62.628 63.100 -0.015 0.000 0.800 19 P CB 0.641 32.331 31.700 -0.017 0.000 1.066 20 V N 3.389 123.264 119.914 -0.065 0.000 2.470 20 V HA 0.107 4.227 4.120 0.000 0.000 0.276 20 V C -1.333 174.717 176.094 -0.074 0.000 1.040 20 V CA -1.008 61.225 62.300 -0.112 0.000 1.008 20 V CB -0.190 31.456 31.823 -0.294 0.000 0.990 20 V HN 0.640 nan 8.190 nan 0.000 0.477 21 P HA 0.122 nan 4.420 nan 0.000 0.269 21 P C -0.656 176.636 177.300 -0.013 0.000 1.217 21 P CA -0.168 62.932 63.100 0.001 0.000 0.783 21 P CB 0.957 32.679 31.700 0.037 0.000 0.898 22 E N 2.166 122.366 120.200 -0.001 0.000 2.171 22 E HA 0.396 4.747 4.350 0.000 0.000 0.271 22 E C -2.377 174.233 176.600 0.017 0.000 0.916 22 E CA -2.550 53.848 56.400 -0.002 0.000 0.774 22 E CB 0.870 30.566 29.700 -0.007 0.000 1.128 22 E HN 0.288 nan 8.360 nan 0.000 0.403 23 P HA 0.336 nan 4.420 nan 0.000 0.293 23 P C -0.409 176.907 177.300 0.027 0.000 1.300 23 P CA -0.408 62.712 63.100 0.034 0.000 0.792 23 P CB 1.705 33.431 31.700 0.043 0.000 0.925 24 G N 3.587 112.405 108.800 0.030 0.000 2.795 24 G HA2 0.527 4.487 3.960 0.000 0.000 0.267 24 G HA3 0.527 4.487 3.960 0.000 0.000 0.267 24 G C -2.840 172.077 174.900 0.027 0.000 1.362 24 G CA -2.150 42.965 45.100 0.025 0.000 1.048 24 G HN 0.257 nan 8.290 nan 0.000 0.547 25 P HA 0.095 nan 4.420 nan 0.000 0.259 25 P C 0.889 178.207 177.300 0.030 0.000 1.155 25 P CA 2.001 65.115 63.100 0.023 0.000 0.759 25 P CB 0.490 32.202 31.700 0.021 0.000 0.753 26 G N 1.771 110.588 108.800 0.028 0.000 2.155 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 26 G C -0.036 174.892 174.900 0.046 0.000 0.983 26 G CA 0.024 45.144 45.100 0.034 0.000 0.676 26 G HN 0.576 nan 8.290 nan 0.000 0.528 27 E N -0.580 119.647 120.200 0.045 0.000 2.339 27 E HA 0.791 5.141 4.350 0.000 0.000 0.262 27 E C 0.330 176.963 176.600 0.054 0.000 0.934 27 E CA -0.734 55.700 56.400 0.056 0.000 0.802 27 E CB 2.087 31.822 29.700 0.059 0.000 1.275 27 E HN 0.642 nan 8.360 nan 0.000 0.427 28 I N -1.846 118.765 120.570 0.069 0.000 2.969 28 I HA 0.530 4.700 4.170 0.000 0.000 0.307 28 I C -1.566 174.607 176.117 0.094 0.000 1.149 28 I CA -1.391 59.952 61.300 0.072 0.000 1.008 28 I CB 1.715 39.757 38.000 0.070 0.000 1.232 28 I HN 0.333 nan 8.210 nan 0.000 0.435 29 L N 4.691 125.974 121.223 0.101 0.000 2.287 29 L HA 0.658 4.998 4.340 0.000 0.000 0.287 29 L C -1.021 175.950 176.870 0.168 0.000 1.022 29 L CA -0.334 54.589 54.840 0.138 0.000 0.814 29 L CB 1.512 43.644 42.059 0.122 0.000 1.217 29 L HN 0.519 nan 8.230 nan 0.000 0.420 30 V N 5.856 125.879 119.914 0.182 0.000 2.417 30 V HA 0.497 4.617 4.120 0.000 0.000 0.291 30 V C 0.121 176.233 176.094 0.031 0.000 1.024 30 V CA -0.721 61.662 62.300 0.138 0.000 0.861 30 V CB 1.512 33.452 31.823 0.195 0.000 0.985 30 V HN 0.753 nan 8.190 nan 0.000 0.436 31 R N 4.064 124.505 120.500 -0.098 0.000 2.205 31 R HA 0.454 4.794 4.340 0.000 0.000 0.342 31 R C -0.903 175.179 176.300 -0.364 0.000 1.058 31 R CA -0.427 55.386 56.100 -0.478 0.000 0.904 31 R CB 0.935 31.005 30.300 -0.383 0.000 1.089 31 R HN 0.586 nan 8.270 nan 0.000 0.471 32 V N 5.397 125.094 119.914 -0.363 0.000 2.529 32 V HA -0.023 4.097 4.120 0.000 0.000 0.292 32 V C 1.003 176.923 176.094 -0.291 0.000 1.028 32 V CA 0.425 62.592 62.300 -0.223 0.000 1.074 32 V CB 1.219 32.926 31.823 -0.192 0.000 0.958 32 V HN 0.857 nan 8.190 nan 0.000 0.481 33 E N 3.016 123.006 120.200 -0.348 0.000 2.340 33 E HA 0.379 4.729 4.350 0.000 0.000 0.198 33 E C 0.507 176.981 176.600 -0.211 0.000 0.961 33 E CA 0.775 56.885 56.400 -0.483 0.000 0.905 33 E CB 1.131 30.064 29.700 -1.279 0.000 0.884 33 E HN 0.795 nan 8.360 nan 0.000 0.491 34 A N 0.277 123.061 122.820 -0.060 0.000 2.594 34 A HA 0.735 5.055 4.320 0.000 0.000 0.296 34 A C -1.546 176.134 177.584 0.160 0.000 1.061 34 A CA -0.022 52.049 52.037 0.058 0.000 0.689 34 A CB 1.584 20.647 19.000 0.105 0.000 1.280 34 A HN 0.047 nan 8.150 nan 0.000 0.406 35 A N 0.290 123.211 122.820 0.169 0.000 2.572 35 A HA 0.937 5.258 4.320 0.000 0.000 0.295 35 A C -0.319 177.392 177.584 0.211 0.000 1.072 35 A CA 0.112 52.317 52.037 0.279 0.000 0.691 35 A CB 1.557 20.801 19.000 0.408 0.000 1.291 35 A HN 1.959 nan 8.150 nan 0.000 0.404 36 S N -0.060 115.764 115.700 0.206 0.000 2.715 36 S HA 0.861 5.331 4.470 0.000 0.000 0.307 36 S C -0.750 173.929 174.600 0.132 0.000 1.119 36 S CA -0.555 57.703 58.200 0.097 0.000 0.937 36 S CB 0.707 63.920 63.200 0.023 0.000 1.150 36 S HN 0.585 nan 8.310 nan 0.000 0.521 37 I N 1.565 122.127 120.570 -0.013 0.000 2.562 37 I HA 0.586 4.756 4.170 0.000 0.000 0.301 37 I C -0.018 176.049 176.117 -0.084 0.000 1.003 37 I CA -0.749 60.515 61.300 -0.059 0.000 1.127 37 I CB 1.729 39.483 38.000 -0.409 0.000 1.304 37 I HN 0.791 nan 8.210 nan 0.000 0.446 38 C N 2.109 121.399 119.300 -0.017 0.000 3.213 38 C HA 0.687 5.148 4.460 0.000 0.000 0.319 38 C C 1.726 176.713 174.990 -0.005 0.000 1.386 38 C CA 0.078 59.092 59.018 -0.006 0.000 1.494 38 C CB 0.978 28.754 27.740 0.061 0.000 1.905 38 C HN 0.990 nan 8.230 nan 0.000 0.456 39 G N 1.260 110.026 108.800 -0.057 0.000 2.505 39 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 39 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 39 G C 1.267 176.038 174.900 -0.215 0.000 1.145 39 G CA 2.125 47.129 45.100 -0.160 0.000 0.761 39 G HN 0.976 nan 8.290 nan 0.000 0.571 40 T N 0.977 115.467 114.554 -0.107 0.000 2.665 40 T HA -0.124 4.226 4.350 0.000 0.000 0.268 40 T C 2.011 176.787 174.700 0.126 0.000 1.035 40 T CA 1.522 63.547 62.100 -0.124 0.000 1.151 40 T CB -0.347 68.436 68.868 -0.142 0.000 0.862 40 T HN 0.260 nan 8.240 nan 0.000 0.438 41 D N 0.977 121.537 120.400 0.267 0.000 2.182 41 D HA -0.033 4.607 4.640 0.000 0.000 0.201 41 D C 2.133 178.788 176.300 0.592 0.000 0.986 41 D CA 0.735 55.020 54.000 0.476 0.000 0.847 41 D CB -0.218 40.882 40.800 0.500 0.000 0.942 41 D HN 0.344 nan 8.370 nan 0.000 0.467 42 L N 0.303 121.750 121.223 0.374 0.000 2.093 42 L HA -0.155 4.185 4.340 0.000 0.000 0.208 42 L C 2.511 179.642 176.870 0.435 0.000 1.085 42 L CA 0.867 55.986 54.840 0.465 0.000 0.755 42 L CB -0.489 41.689 42.059 0.199 0.000 0.904 42 L HN 0.115 nan 8.230 nan 0.000 0.435 43 H N 0.317 119.558 119.070 0.284 0.000 2.267 43 H HA -0.163 4.393 4.556 0.000 0.000 0.297 43 H C 2.404 177.976 175.328 0.406 0.000 1.080 43 H CA 1.799 58.008 56.048 0.268 0.000 1.278 43 H CB -0.333 29.509 29.762 0.134 0.000 1.365 43 H HN 0.274 nan 8.280 nan 0.000 0.489 44 I N -0.575 120.372 120.570 0.628 0.000 2.194 44 I HA -0.320 3.850 4.170 0.000 0.000 0.246 44 I C 2.600 179.080 176.117 0.605 0.000 1.093 44 I CA 1.355 63.029 61.300 0.624 0.000 1.355 44 I CB -0.346 37.996 38.000 0.570 0.000 1.046 44 I HN 0.275 nan 8.210 nan 0.000 0.413 45 W N 2.393 123.900 121.300 0.346 0.000 2.355 45 W HA -0.193 4.467 4.660 0.001 0.000 0.309 45 W C 2.406 179.061 176.519 0.226 0.000 1.206 45 W CA 1.407 58.865 57.345 0.188 0.000 1.284 45 W CB -0.177 29.352 29.460 0.114 0.000 1.145 45 W HN -0.092 nan 8.180 nan 0.000 0.502 46 K N -1.151 119.385 120.400 0.227 0.000 2.366 46 K HA -0.185 4.136 4.320 0.000 0.000 0.198 46 K C 0.458 177.191 176.600 0.222 0.000 1.044 46 K CA 0.895 57.208 56.287 0.043 0.000 0.973 46 K CB -0.418 32.159 32.500 0.129 0.000 0.767 46 K HN 0.240 nan 8.250 nan 0.000 0.475 47 W N 3.391 124.743 121.300 0.087 0.000 5.158 47 W HA -0.205 4.455 4.660 0.000 0.000 0.393 47 W C -0.967 175.602 176.519 0.084 0.000 1.508 47 W CA 0.406 57.800 57.345 0.081 0.000 0.901 47 W CB -1.581 27.886 29.460 0.011 0.000 2.676 47 W HN 0.263 nan 8.180 nan 0.000 1.392 48 D N -0.050 120.367 120.400 0.028 0.000 2.447 48 D HA 0.565 5.205 4.640 0.000 0.000 0.265 48 D C 1.410 177.599 176.300 -0.184 0.000 1.250 48 D CA 0.270 54.256 54.000 -0.023 0.000 1.046 48 D CB -0.110 40.763 40.800 0.122 0.000 1.095 48 D HN -0.046 nan 8.370 nan 0.000 0.555 49 A N -0.621 122.127 122.820 -0.119 0.000 1.884 49 A HA -0.211 4.109 4.320 0.000 0.000 0.219 49 A C 2.001 179.452 177.584 -0.221 0.000 1.197 49 A CA 2.166 54.104 52.037 -0.164 0.000 0.637 49 A CB -1.750 17.199 19.000 -0.085 0.000 0.827 49 A HN 0.790 nan 8.150 nan 0.000 0.450 50 W N 0.363 121.474 121.300 -0.315 0.000 2.317 50 W HA -0.194 4.466 4.660 0.000 0.000 0.318 50 W C 2.563 178.889 176.519 -0.323 0.000 1.227 50 W CA 2.789 59.922 57.345 -0.353 0.000 1.269 50 W CB -0.343 28.752 29.460 -0.609 0.000 1.155 50 W HN 0.395 nan 8.180 nan 0.000 0.484 51 A N 0.456 123.190 122.820 -0.143 0.000 1.858 51 A HA -0.198 4.122 4.320 0.000 0.000 0.216 51 A C 2.019 179.103 177.584 -0.833 0.000 1.190 51 A CA 1.926 53.755 52.037 -0.348 0.000 0.617 51 A CB -1.006 17.935 19.000 -0.098 0.000 0.827 51 A HN 0.367 nan 8.150 nan 0.000 0.443 52 R N -1.084 118.787 120.500 -1.048 0.000 2.133 52 R HA -0.175 4.165 4.340 0.000 0.000 0.247 52 R C 2.046 178.031 176.300 -0.525 0.000 1.151 52 R CA 1.333 56.845 56.100 -0.979 0.000 0.971 52 R CB -0.511 29.363 30.300 -0.711 0.000 0.866 52 R HN 0.550 nan 8.270 nan 0.000 0.447 53 G N -0.802 107.700 108.800 -0.497 0.000 2.985 53 G HA2 -0.129 3.831 3.960 0.000 0.000 0.209 53 G HA3 -0.129 3.831 3.960 0.000 0.000 0.209 53 G C 1.393 176.036 174.900 -0.427 0.000 1.165 53 G CA -0.068 44.798 45.100 -0.389 0.000 0.776 53 G HN 0.128 nan 8.290 nan 0.000 0.541 54 R N -0.568 119.593 120.500 -0.565 0.000 2.350 54 R HA 0.269 4.609 4.340 0.000 0.000 0.199 54 R C 0.602 176.733 176.300 -0.281 0.000 0.876 54 R CA -0.094 55.695 56.100 -0.518 0.000 1.062 54 R CB -0.100 29.630 30.300 -0.950 0.000 1.263 54 R HN 0.069 nan 8.270 nan 0.000 0.641 55 I N 2.861 123.305 120.570 -0.210 0.000 2.575 55 I HA 0.290 4.460 4.170 0.000 0.000 0.285 55 I C -0.212 175.999 176.117 0.157 0.000 1.085 55 I CA -0.181 61.157 61.300 0.063 0.000 1.403 55 I CB 0.971 39.160 38.000 0.315 0.000 1.409 55 I HN 0.129 nan 8.210 nan 0.000 0.557 56 R N 5.609 126.188 120.500 0.133 0.000 2.443 56 R HA 0.396 4.736 4.340 0.000 0.000 0.287 56 R C -2.488 173.868 176.300 0.092 0.000 1.425 56 R CA -1.915 54.251 56.100 0.110 0.000 1.300 56 R CB 0.720 31.050 30.300 0.051 0.000 1.129 56 R HN 0.313 nan 8.270 nan 0.000 0.577 57 P HA 0.041 nan 4.420 nan 0.000 0.266 57 P C -2.136 175.171 177.300 0.011 0.000 1.193 57 P CA -0.581 62.530 63.100 0.018 0.000 0.770 57 P CB 0.198 31.859 31.700 -0.065 0.000 0.836 58 P HA 0.280 nan 4.420 nan 0.000 0.286 58 P C -1.421 175.893 177.300 0.024 0.000 1.269 58 P CA -0.183 62.917 63.100 0.001 0.000 0.787 58 P CB 0.762 32.459 31.700 -0.005 0.000 0.920 59 L N 4.287 125.530 121.223 0.034 0.000 2.436 59 L HA 0.386 4.726 4.340 0.000 0.000 0.268 59 L C -1.145 175.762 176.870 0.060 0.000 0.974 59 L CA -0.831 54.044 54.840 0.058 0.000 0.826 59 L CB 2.311 44.428 42.059 0.096 0.000 1.291 59 L HN 0.076 nan 8.230 nan 0.000 0.406 60 V N 4.316 124.261 119.914 0.052 0.000 2.385 60 V HA 0.444 4.564 4.120 0.000 0.000 0.269 60 V C 0.797 176.924 176.094 0.055 0.000 1.043 60 V CA 0.126 62.459 62.300 0.054 0.000 0.906 60 V CB 1.059 32.900 31.823 0.031 0.000 0.995 60 V HN 0.980 nan 8.190 nan 0.000 0.467 61 T N 1.590 116.203 114.554 0.099 0.000 2.833 61 T HA 0.710 5.061 4.350 0.000 0.000 0.292 61 T C 0.454 174.894 174.700 -0.433 0.000 1.031 61 T CA -0.044 62.066 62.100 0.017 0.000 0.937 61 T CB 1.301 70.296 68.868 0.212 0.000 1.256 61 T HN 1.891 nan 8.240 nan 0.000 0.551 62 G N 1.239 109.524 108.800 -0.859 0.000 3.380 62 G HA2 0.061 4.022 3.960 0.000 0.000 0.685 62 G HA3 0.061 4.022 3.960 0.000 0.000 0.685 62 G C -0.090 174.639 174.900 -0.286 0.000 1.136 62 G CA -0.014 44.165 45.100 -1.535 0.000 1.011 62 G HN 1.441 nan 8.290 nan 0.000 0.471 63 H N 0.198 119.215 119.070 -0.088 0.000 3.058 63 H HA 0.287 4.844 4.556 0.000 0.000 0.266 63 H C 0.083 175.555 175.328 0.240 0.000 1.135 63 H CA 0.347 56.532 56.048 0.229 0.000 1.174 63 H CB 0.957 30.810 29.762 0.151 0.000 1.581 63 H HN 0.544 nan 8.280 nan 0.000 0.553 64 E N 1.680 121.780 120.200 -0.165 0.000 2.173 64 E HA 0.381 4.731 4.350 0.000 0.000 0.249 64 E C -1.208 175.503 176.600 0.184 0.000 0.923 64 E CA -0.596 55.749 56.400 -0.092 0.000 0.754 64 E CB 0.815 30.405 29.700 -0.183 0.000 1.177 64 E HN 0.349 nan 8.360 nan 0.000 0.430 65 F N -0.696 119.286 119.950 0.054 0.000 2.745 65 F HA 0.713 5.241 4.527 0.000 0.000 0.316 65 F C -0.765 175.113 175.800 0.130 0.000 1.155 65 F CA -1.097 56.954 58.000 0.085 0.000 0.937 65 F CB 1.179 40.218 39.000 0.064 0.000 1.361 65 F HN 0.085 nan 8.300 nan 0.000 0.472 66 S N -0.387 115.505 115.700 0.319 0.000 2.570 66 S HA 0.995 5.465 4.470 0.000 0.000 0.270 66 S C -0.818 173.904 174.600 0.204 0.000 1.149 66 S CA -0.208 58.154 58.200 0.270 0.000 0.837 66 S CB 1.463 64.870 63.200 0.346 0.000 1.124 66 S HN 2.087 nan 8.310 nan 0.000 0.465 67 G N -0.150 108.749 108.800 0.165 0.000 2.435 67 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 67 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 67 G C -1.913 172.987 174.900 0.001 0.000 1.240 67 G CA -0.142 44.868 45.100 -0.150 0.000 0.872 67 G HN 1.223 nan 8.290 nan 0.000 0.480 68 V N 0.250 120.101 119.914 -0.104 0.000 2.581 68 V HA 0.505 4.625 4.120 0.000 0.000 0.303 68 V C 0.305 176.435 176.094 0.060 0.000 1.041 68 V CA -0.721 61.586 62.300 0.012 0.000 0.907 68 V CB 1.755 33.564 31.823 -0.023 0.000 0.994 68 V HN 0.599 nan 8.190 nan 0.000 0.442 69 V N 3.575 123.549 119.914 0.100 0.000 2.381 69 V HA 0.058 4.178 4.120 0.000 0.000 0.257 69 V C 1.323 177.473 176.094 0.093 0.000 1.057 69 V CA 0.437 62.794 62.300 0.094 0.000 1.013 69 V CB 0.282 32.153 31.823 0.080 0.000 1.069 69 V HN 1.085 nan 8.190 nan 0.000 0.484 70 E N 4.016 124.284 120.200 0.114 0.000 2.299 70 E HA 0.266 4.617 4.350 0.000 0.000 0.193 70 E C 0.666 177.320 176.600 0.091 0.000 0.998 70 E CA 0.862 57.336 56.400 0.123 0.000 0.851 70 E CB 0.395 30.224 29.700 0.215 0.000 0.795 70 E HN 0.818 nan 8.360 nan 0.000 0.492 71 A N -0.121 122.749 122.820 0.084 0.000 2.608 71 A HA 0.535 4.856 4.320 0.000 0.000 0.292 71 A C -1.227 176.388 177.584 0.051 0.000 1.066 71 A CA -0.378 51.691 52.037 0.055 0.000 0.676 71 A CB 1.636 20.660 19.000 0.039 0.000 1.277 71 A HN 0.293 nan 8.150 nan 0.000 0.413 72 V N -0.716 119.219 119.914 0.036 0.000 2.876 72 V HA 0.972 5.092 4.120 0.000 0.000 0.312 72 V C 0.419 176.528 176.094 0.024 0.000 1.085 72 V CA -0.015 62.304 62.300 0.032 0.000 0.945 72 V CB 1.343 33.179 31.823 0.023 0.000 1.017 72 V HN 1.898 nan 8.190 nan 0.000 0.428 73 G N 2.359 111.174 108.800 0.026 0.000 2.634 73 G HA2 0.549 4.509 3.960 0.000 0.000 0.255 73 G HA3 0.549 4.509 3.960 0.000 0.000 0.255 73 G C -2.417 172.492 174.900 0.015 0.000 1.205 73 G CA -1.322 43.791 45.100 0.021 0.000 0.884 73 G HN 0.824 nan 8.290 nan 0.000 0.549 74 P HA 0.079 nan 4.420 nan 0.000 0.262 74 P C 0.882 178.187 177.300 0.008 0.000 1.182 74 P CA 1.362 64.468 63.100 0.008 0.000 0.761 74 P CB 0.835 32.540 31.700 0.008 0.000 0.795 75 G N 1.754 110.556 108.800 0.004 0.000 2.184 75 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 75 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 75 G C 0.047 174.946 174.900 -0.001 0.000 0.975 75 G CA -0.069 45.032 45.100 0.001 0.000 0.642 75 G HN 0.537 nan 8.290 nan 0.000 0.536 76 V N 2.336 122.252 119.914 0.002 0.000 2.387 76 V HA 0.254 4.374 4.120 0.000 0.000 0.260 76 V C 1.749 177.837 176.094 -0.009 0.000 1.054 76 V CA -0.217 62.083 62.300 -0.001 0.000 0.967 76 V CB 1.074 32.902 31.823 0.008 0.000 1.036 76 V HN 0.314 nan 8.190 nan 0.000 0.481 77 R N 4.066 124.555 120.500 -0.018 0.000 2.153 77 R HA 0.105 4.445 4.340 0.000 0.000 0.218 77 R C 0.683 176.960 176.300 -0.039 0.000 1.072 77 R CA 0.655 56.739 56.100 -0.027 0.000 0.990 77 R CB -0.021 30.260 30.300 -0.031 0.000 0.889 77 R HN 0.792 nan 8.270 nan 0.000 0.452 78 R N 0.082 120.555 120.500 -0.045 0.000 2.643 78 R HA 0.429 4.770 4.340 0.000 0.000 0.269 78 R C -2.837 173.427 176.300 -0.060 0.000 1.037 78 R CA -1.598 54.463 56.100 -0.065 0.000 0.894 78 R CB 1.636 31.876 30.300 -0.099 0.000 1.238 78 R HN -0.210 nan 8.270 nan 0.000 0.459 79 P HA 0.068 nan 4.420 nan 0.000 0.312 79 P C -0.961 176.320 177.300 -0.032 0.000 1.307 79 P CA -0.193 62.868 63.100 -0.065 0.000 0.738 79 P CB 0.624 32.289 31.700 -0.057 0.000 1.422 80 Q N -1.341 118.447 119.800 -0.020 0.000 2.433 80 Q HA 0.426 4.766 4.340 0.000 0.000 0.279 80 Q C -0.849 175.165 176.000 0.022 0.000 1.105 80 Q CA -1.292 54.509 55.803 -0.003 0.000 0.815 80 Q CB 2.113 30.842 28.738 -0.015 0.000 1.403 80 Q HN 0.063 nan 8.270 nan 0.000 0.435 81 V N 1.436 121.367 119.914 0.029 0.000 2.644 81 V HA 0.083 4.203 4.120 0.000 0.000 0.305 81 V C 1.305 177.434 176.094 0.057 0.000 1.053 81 V CA 2.118 64.446 62.300 0.047 0.000 1.186 81 V CB 0.060 31.907 31.823 0.040 0.000 0.895 81 V HN 1.153 nan 8.190 nan 0.000 0.490 82 G N 3.595 112.448 108.800 0.087 0.000 2.279 82 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 82 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 82 G C -0.004 175.006 174.900 0.184 0.000 1.015 82 G CA 0.008 45.180 45.100 0.120 0.000 0.621 82 G HN 0.669 nan 8.290 nan 0.000 0.506 83 D N 1.528 122.007 120.400 0.132 0.000 2.443 83 D HA 0.399 5.039 4.640 0.000 0.000 0.239 83 D C 0.322 176.796 176.300 0.289 0.000 1.136 83 D CA 0.368 54.458 54.000 0.148 0.000 0.879 83 D CB 0.333 41.165 40.800 0.053 0.000 1.195 83 D HN 0.364 nan 8.370 nan 0.000 0.443 84 H N -0.191 118.925 119.070 0.076 0.000 2.527 84 H HA 0.455 5.012 4.556 0.000 0.000 0.321 84 H C 0.055 175.464 175.328 0.135 0.000 1.087 84 H CA -0.600 55.547 56.048 0.165 0.000 1.337 84 H CB 0.799 30.571 29.762 0.016 0.000 1.440 84 H HN 0.073 nan 8.280 nan 0.000 0.490 85 V N 0.269 120.356 119.914 0.289 0.000 3.114 85 V HA 0.727 4.847 4.120 0.000 0.000 0.308 85 V C -0.110 176.119 176.094 0.226 0.000 1.168 85 V CA -0.836 61.591 62.300 0.211 0.000 1.015 85 V CB 2.430 34.327 31.823 0.123 0.000 1.050 85 V HN 0.634 nan 8.190 nan 0.000 0.433 86 S N 2.553 118.381 115.700 0.213 0.000 2.578 86 S HA 0.866 5.337 4.470 0.000 0.000 0.301 86 S C -1.024 173.585 174.600 0.015 0.000 1.091 86 S CA -0.640 57.669 58.200 0.183 0.000 1.032 86 S CB 1.397 64.830 63.200 0.388 0.000 1.064 86 S HN 0.677 nan 8.310 nan 0.000 0.508 87 L N 2.483 123.638 121.223 -0.114 0.000 2.346 87 L HA 0.548 4.888 4.340 0.000 0.000 0.274 87 L C 0.041 176.916 176.870 0.007 0.000 1.007 87 L CA -0.683 54.053 54.840 -0.174 0.000 0.818 87 L CB 1.517 43.315 42.059 -0.435 0.000 1.284 87 L HN 0.653 nan 8.230 nan 0.000 0.424 88 E N 0.749 120.975 120.200 0.044 0.000 2.223 88 E HA 0.147 4.498 4.350 0.000 0.000 0.282 88 E C 0.903 177.630 176.600 0.211 0.000 1.046 88 E CA -0.047 56.502 56.400 0.248 0.000 0.857 88 E CB 1.159 30.960 29.700 0.169 0.000 1.055 88 E HN 0.559 nan 8.360 nan 0.000 0.409 89 S N 3.847 119.707 115.700 0.267 0.000 2.383 89 S HA -0.101 4.369 4.470 0.000 0.000 0.227 89 S C 0.530 175.346 174.600 0.359 0.000 1.026 89 S CA 0.540 58.930 58.200 0.317 0.000 0.981 89 S CB -0.613 62.831 63.200 0.407 0.000 0.818 89 S HN 0.687 nan 8.310 nan 0.000 0.472 90 H N 0.937 120.088 119.070 0.136 0.000 2.767 90 H HA 0.365 4.922 4.556 0.000 0.000 0.316 90 H C -0.637 174.734 175.328 0.071 0.000 1.059 90 H CA -0.392 55.712 56.048 0.093 0.000 1.461 90 H CB 0.507 30.319 29.762 0.082 0.000 1.475 90 H HN 0.285 nan 8.280 nan 0.000 0.531 91 I N 5.123 125.783 120.570 0.150 0.000 2.328 91 I HA 0.090 4.260 4.170 0.000 0.000 0.287 91 I C 0.344 176.488 176.117 0.045 0.000 1.012 91 I CA -0.766 60.594 61.300 0.101 0.000 1.195 91 I CB 1.196 39.254 38.000 0.097 0.000 1.350 91 I HN 0.323 nan 8.210 nan 0.000 0.464 92 V N 3.426 123.336 119.914 -0.008 0.000 2.863 92 V HA 0.244 4.364 4.120 0.000 0.000 0.307 92 V C 1.025 177.013 176.094 -0.176 0.000 1.061 92 V CA -0.518 61.725 62.300 -0.094 0.000 1.024 92 V CB 1.439 33.197 31.823 -0.109 0.000 1.049 92 V HN 1.024 nan 8.190 nan 0.000 0.471 93 C N 0.799 120.024 119.300 -0.124 0.000 2.563 93 C HA 0.270 4.730 4.460 0.000 0.000 0.268 93 C C 1.404 176.427 174.990 0.054 0.000 1.365 93 C CA 0.617 59.619 59.018 -0.026 0.000 1.754 93 C CB -1.817 25.927 27.740 0.007 0.000 1.932 93 C HN 1.055 nan 8.230 nan 0.000 0.536 94 H N 0.260 119.416 119.070 0.144 0.000 3.010 94 H HA -0.218 4.339 4.556 0.000 0.000 0.272 94 H C 0.836 176.218 175.328 0.089 0.000 1.151 94 H CA 1.415 57.558 56.048 0.158 0.000 1.159 94 H CB -1.783 28.066 29.762 0.145 0.000 1.295 94 H HN 0.873 nan 8.280 nan 0.000 0.344 95 A N -0.159 122.732 122.820 0.119 0.000 2.676 95 A HA 0.480 4.800 4.320 0.000 0.000 0.258 95 A C 0.664 178.265 177.584 0.028 0.000 0.898 95 A CA 0.331 52.413 52.037 0.075 0.000 1.087 95 A CB -0.091 18.954 19.000 0.075 0.000 1.214 95 A HN 0.564 nan 8.150 nan 0.000 0.474 96 C N -3.750 115.552 119.300 0.003 0.000 3.080 96 C HA 0.802 5.262 4.460 0.000 0.000 0.307 96 C C -2.050 172.912 174.990 -0.047 0.000 1.311 96 C CA -1.628 57.375 59.018 -0.025 0.000 1.533 96 C CB 1.101 28.818 27.740 -0.039 0.000 1.970 96 C HN 0.135 nan 8.230 nan 0.000 0.467 97 P HA -0.050 nan 4.420 nan 0.000 0.216 97 P C 1.691 178.932 177.300 -0.098 0.000 1.150 97 P CA 2.982 66.046 63.100 -0.060 0.000 0.837 97 P CB -0.001 31.669 31.700 -0.049 0.000 0.786 98 A N -1.132 121.614 122.820 -0.123 0.000 1.858 98 A HA -0.224 4.096 4.320 0.000 0.000 0.216 98 A C 2.402 179.811 177.584 -0.291 0.000 1.190 98 A CA 1.786 53.712 52.037 -0.185 0.000 0.617 98 A CB -1.674 17.213 19.000 -0.187 0.000 0.827 98 A HN 0.210 nan 8.150 nan 0.000 0.443 99 C N -1.308 117.817 119.300 -0.291 0.000 2.425 99 C HA -0.062 4.398 4.460 0.000 0.000 0.277 99 C C 2.793 177.570 174.990 -0.356 0.000 1.280 99 C CA 1.213 59.951 59.018 -0.466 0.000 1.744 99 C CB -1.339 26.310 27.740 -0.151 0.000 1.989 99 C HN 0.666 nan 8.230 nan 0.000 0.491 100 R N 0.351 120.761 120.500 -0.151 0.000 2.120 100 R HA -0.124 4.216 4.340 0.000 0.000 0.234 100 R C 1.817 178.063 176.300 -0.090 0.000 1.123 100 R CA 1.684 57.744 56.100 -0.066 0.000 0.975 100 R CB -0.243 30.040 30.300 -0.029 0.000 0.866 100 R HN 0.521 nan 8.270 nan 0.000 0.446 101 T N -1.455 113.013 114.554 -0.144 0.000 3.067 101 T HA 0.110 4.460 4.350 0.000 0.000 0.261 101 T C 1.131 175.750 174.700 -0.135 0.000 1.110 101 T CA 0.927 62.962 62.100 -0.107 0.000 1.113 101 T CB 0.483 69.294 68.868 -0.095 0.000 0.917 101 T HN 0.576 nan 8.240 nan 0.000 0.499 102 G N 2.001 110.597 108.800 -0.340 0.000 2.194 102 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 102 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 102 G C 0.305 175.001 174.900 -0.341 0.000 0.987 102 G CA -0.357 44.528 45.100 -0.359 0.000 0.635 102 G HN 0.461 nan 8.290 nan 0.000 0.520 103 N N 1.062 119.581 118.700 -0.303 0.000 3.243 103 N HA 0.257 4.997 4.740 0.000 0.000 0.310 103 N C 1.024 176.347 175.510 -0.312 0.000 1.313 103 N CA 0.002 52.946 53.050 -0.176 0.000 1.204 103 N CB -0.316 38.028 38.487 -0.238 0.000 1.483 103 N HN 0.508 nan 8.380 nan 0.000 0.553 104 Y N 0.371 120.672 120.300 0.001 0.000 2.315 104 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 104 Y C 2.496 178.388 175.900 -0.014 0.000 1.154 104 Y CA 1.017 59.087 58.100 -0.050 0.000 1.229 104 Y CB -0.361 38.044 38.460 -0.092 0.000 0.980 104 Y HN 0.505 nan 8.280 nan 0.000 0.540 105 H N -0.742 118.400 119.070 0.120 0.000 2.545 105 H HA 0.012 4.568 4.556 0.000 0.000 0.282 105 H C 0.974 176.406 175.328 0.173 0.000 1.020 105 H CA 1.495 57.627 56.048 0.140 0.000 1.243 105 H CB -0.827 29.000 29.762 0.110 0.000 1.377 105 H HN 0.368 nan 8.280 nan 0.000 0.581 106 V N -1.462 118.285 119.914 -0.278 0.000 2.909 106 V HA 0.214 4.334 4.120 0.000 0.000 0.362 106 V C 0.787 176.801 176.094 -0.133 0.000 1.356 106 V CA -1.038 61.151 62.300 -0.185 0.000 1.195 106 V CB -1.091 30.567 31.823 -0.275 0.000 1.256 106 V HN 0.361 nan 8.190 nan 0.000 0.567 107 C N 2.246 121.496 119.300 -0.083 0.000 2.437 107 C HA 0.103 4.563 4.460 0.000 0.000 0.399 107 C C 2.133 177.083 174.990 -0.066 0.000 1.478 107 C CA -0.026 58.947 59.018 -0.075 0.000 1.538 107 C CB -0.606 27.116 27.740 -0.030 0.000 2.506 107 C HN 0.679 nan 8.230 nan 0.000 0.603 108 L N 5.323 126.506 121.223 -0.067 0.000 2.189 108 L HA -0.078 4.262 4.340 0.000 0.000 0.214 108 L C 1.765 178.607 176.870 -0.046 0.000 1.097 108 L CA 1.804 56.612 54.840 -0.055 0.000 0.764 108 L CB -0.925 41.105 42.059 -0.048 0.000 0.900 108 L HN 0.771 nan 8.230 nan 0.000 0.436 109 N N -0.539 118.137 118.700 -0.041 0.000 2.321 109 N HA 0.035 4.775 4.740 0.000 0.000 0.242 109 N C 0.086 175.574 175.510 -0.037 0.000 1.141 109 N CA 0.015 53.045 53.050 -0.033 0.000 0.864 109 N CB 0.375 38.850 38.487 -0.019 0.000 1.100 109 N HN 0.129 nan 8.380 nan 0.000 0.510 110 T N 2.169 116.691 114.554 -0.053 0.000 2.905 110 T HA -0.023 4.327 4.350 0.000 0.000 0.299 110 T C 0.431 175.084 174.700 -0.078 0.000 1.024 110 T CA 0.531 62.587 62.100 -0.074 0.000 1.151 110 T CB 0.564 69.348 68.868 -0.139 0.000 0.987 110 T HN 0.034 nan 8.240 nan 0.000 0.535 111 Q N 2.478 122.249 119.800 -0.049 0.000 2.337 111 Q HA 0.542 4.882 4.340 0.000 0.000 0.266 111 Q C -0.421 175.570 176.000 -0.016 0.000 1.023 111 Q CA -0.474 55.315 55.803 -0.022 0.000 0.829 111 Q CB 2.377 31.125 28.738 0.016 0.000 1.306 111 Q HN 0.623 nan 8.270 nan 0.000 0.449 112 I N 3.018 123.584 120.570 -0.007 0.000 2.410 112 I HA 0.156 4.327 4.170 0.000 0.000 0.286 112 I C -0.418 175.759 176.117 0.101 0.000 1.009 112 I CA -1.099 60.223 61.300 0.037 0.000 1.111 112 I CB 1.339 39.324 38.000 -0.025 0.000 1.262 112 I HN 0.245 nan 8.210 nan 0.000 0.443 113 L N 5.434 126.758 121.223 0.169 0.000 2.593 113 L HA 0.067 4.407 4.340 0.000 0.000 0.287 113 L C 1.478 178.468 176.870 0.200 0.000 1.243 113 L CA 1.232 56.197 54.840 0.207 0.000 0.890 113 L CB -0.498 41.753 42.059 0.320 0.000 1.134 113 L HN 0.968 nan 8.230 nan 0.000 0.502 114 G N 2.450 111.333 108.800 0.137 0.000 2.168 114 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 114 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 114 G C 0.657 175.627 174.900 0.117 0.000 0.977 114 G CA 0.422 45.579 45.100 0.095 0.000 0.659 114 G HN 0.529 nan 8.290 nan 0.000 0.533 115 V N -0.875 119.105 119.914 0.110 0.000 3.279 115 V HA 0.169 4.290 4.120 0.000 0.000 0.213 115 V C 1.757 177.902 176.094 0.086 0.000 1.335 115 V CA 1.390 63.765 62.300 0.125 0.000 1.317 115 V CB 0.195 32.090 31.823 0.121 0.000 1.209 115 V HN 0.195 nan 8.190 nan 0.000 0.525 116 D N 0.820 121.255 120.400 0.059 0.000 2.355 116 D HA 0.137 4.777 4.640 0.000 0.000 0.206 116 D C 0.894 177.222 176.300 0.046 0.000 1.010 116 D CA 0.288 54.310 54.000 0.036 0.000 0.875 116 D CB 0.886 41.695 40.800 0.015 0.000 0.966 116 D HN 0.524 nan 8.370 nan 0.000 0.512 117 R N 0.014 120.551 120.500 0.062 0.000 2.795 117 R HA 0.330 4.670 4.340 0.000 0.000 0.268 117 R C -1.387 174.953 176.300 0.066 0.000 1.041 117 R CA -0.744 55.393 56.100 0.060 0.000 0.927 117 R CB 0.780 31.118 30.300 0.063 0.000 1.235 117 R HN -0.397 nan 8.270 nan 0.000 0.463 118 D N 0.403 120.836 120.400 0.055 0.000 2.493 118 D HA 0.210 4.850 4.640 0.000 0.000 0.240 118 D C 0.267 176.586 176.300 0.032 0.000 1.142 118 D CA 0.861 54.885 54.000 0.039 0.000 0.872 118 D CB 1.274 42.091 40.800 0.030 0.000 1.173 118 D HN 0.641 nan 8.370 nan 0.000 0.467 119 G N 0.712 109.504 108.800 -0.013 0.000 2.736 119 G HA2 0.456 4.417 3.960 0.000 0.000 0.229 119 G HA3 0.456 4.417 3.960 0.000 0.000 0.229 119 G C 0.895 175.587 174.900 -0.346 0.000 1.380 119 G CA -0.272 44.782 45.100 -0.077 0.000 1.040 119 G HN 0.433 nan 8.290 nan 0.000 0.568 120 G N -1.030 107.337 108.800 -0.722 0.000 3.088 120 G HA2 0.166 4.126 3.960 0.000 0.000 0.212 120 G HA3 0.166 4.126 3.960 0.000 0.000 0.212 120 G C 0.265 174.967 174.900 -0.330 0.000 1.173 120 G CA -0.455 43.968 45.100 -1.129 0.000 0.779 120 G HN 0.365 nan 8.290 nan 0.000 0.540 121 F N 1.747 121.580 119.950 -0.195 0.000 2.705 121 F HA 0.520 5.047 4.527 0.000 0.000 0.355 121 F C 0.945 176.683 175.800 -0.103 0.000 1.172 121 F CA -0.546 57.398 58.000 -0.095 0.000 1.332 121 F CB 0.153 39.147 39.000 -0.010 0.000 1.621 121 F HN 0.209 nan 8.300 nan 0.000 0.605 122 A N 0.253 123.088 122.820 0.025 0.000 2.581 122 A HA 0.352 4.672 4.320 0.000 0.000 0.290 122 A C 0.430 177.969 177.584 -0.075 0.000 1.119 122 A CA -0.722 51.309 52.037 -0.010 0.000 0.670 122 A CB 1.033 20.030 19.000 -0.004 0.000 1.280 122 A HN 0.369 nan 8.150 nan 0.000 0.425 123 E N -0.995 119.178 120.200 -0.045 0.000 2.208 123 E HA 0.018 4.369 4.350 0.000 0.000 0.193 123 E C -0.840 175.478 176.600 -0.470 0.000 0.988 123 E CA 1.259 57.548 56.400 -0.185 0.000 0.828 123 E CB 0.037 29.725 29.700 -0.019 0.000 0.763 123 E HN 0.513 nan 8.360 nan 0.000 0.478 124 Y N -1.241 119.026 120.300 -0.056 0.000 2.562 124 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 124 Y C -0.659 175.202 175.900 -0.066 0.000 1.045 124 Y CA -1.013 57.058 58.100 -0.048 0.000 1.028 124 Y CB 2.299 40.745 38.460 -0.024 0.000 1.297 124 Y HN -0.308 nan 8.280 nan 0.000 0.463 125 V N 2.675 122.650 119.914 0.102 0.000 2.891 125 V HA 0.656 4.776 4.120 0.000 0.000 0.304 125 V C -1.935 174.229 176.094 0.116 0.000 1.171 125 V CA -0.639 61.688 62.300 0.045 0.000 0.943 125 V CB 2.108 33.859 31.823 -0.120 0.000 1.037 125 V HN 0.538 nan 8.190 nan 0.000 0.427 126 V N 6.831 126.808 119.914 0.106 0.000 2.427 126 V HA 0.759 4.879 4.120 0.000 0.000 0.286 126 V C 0.012 176.184 176.094 0.131 0.000 1.034 126 V CA 0.173 62.540 62.300 0.112 0.000 0.893 126 V CB 1.574 33.446 31.823 0.083 0.000 0.982 126 V HN 1.063 nan 8.190 nan 0.000 0.452 127 V N 3.461 123.462 119.914 0.145 0.000 3.160 127 V HA 0.774 4.894 4.120 0.000 0.000 0.310 127 V C -2.997 173.172 176.094 0.124 0.000 1.181 127 V CA -2.970 59.424 62.300 0.157 0.000 1.047 127 V CB 2.252 34.200 31.823 0.209 0.000 1.068 127 V HN 0.623 nan 8.190 nan 0.000 0.441 128 P HA 0.363 nan 4.420 nan 0.000 0.271 128 P C 0.688 178.048 177.300 0.100 0.000 1.216 128 P CA 0.508 63.675 63.100 0.111 0.000 0.771 128 P CB 1.267 33.045 31.700 0.130 0.000 0.864 129 A N 4.262 127.127 122.820 0.075 0.000 1.892 129 A HA -0.253 4.067 4.320 0.000 0.000 0.218 129 A C 1.703 179.311 177.584 0.041 0.000 1.188 129 A CA 2.041 54.106 52.037 0.047 0.000 0.631 129 A CB -1.281 17.735 19.000 0.026 0.000 0.822 129 A HN 0.727 nan 8.150 nan 0.000 0.447 130 E N -0.485 119.761 120.200 0.077 0.000 2.510 130 E HA -0.136 4.214 4.350 0.000 0.000 0.202 130 E C 0.861 177.582 176.600 0.202 0.000 1.072 130 E CA 1.222 57.690 56.400 0.114 0.000 0.883 130 E CB -0.433 29.378 29.700 0.184 0.000 0.818 130 E HN 0.632 nan 8.360 nan 0.000 0.548 131 N N 0.473 119.269 118.700 0.160 0.000 2.299 131 N HA 0.154 4.894 4.740 0.000 0.000 0.187 131 N C -0.552 175.003 175.510 0.075 0.000 1.099 131 N CA 0.435 53.599 53.050 0.190 0.000 0.867 131 N CB 0.945 39.529 38.487 0.162 0.000 0.974 131 N HN 0.259 nan 8.380 nan 0.000 0.477 132 A N 0.401 123.227 122.820 0.009 0.000 2.269 132 A HA 0.188 4.508 4.320 0.000 0.000 0.302 132 A C -0.911 176.598 177.584 -0.125 0.000 1.266 132 A CA -0.512 51.503 52.037 -0.036 0.000 0.894 132 A CB -0.067 18.929 19.000 -0.007 0.000 1.147 132 A HN 0.386 nan 8.150 nan 0.000 0.537 133 W N 5.493 126.586 121.300 -0.344 0.000 2.291 133 W HA 0.451 5.111 4.660 0.000 0.000 0.312 133 W C -1.284 175.149 176.519 -0.144 0.000 1.061 133 W CA -0.485 56.628 57.345 -0.387 0.000 1.296 133 W CB 1.234 30.333 29.460 -0.601 0.000 1.223 133 W HN 0.408 nan 8.180 nan 0.000 0.421 134 V N 7.631 127.311 119.914 -0.391 0.000 2.521 134 V HA -0.030 4.090 4.120 0.000 0.000 0.286 134 V C 0.319 176.339 176.094 -0.124 0.000 1.034 134 V CA 0.445 62.621 62.300 -0.208 0.000 1.045 134 V CB 0.056 31.724 31.823 -0.257 0.000 0.974 134 V HN 0.489 nan 8.190 nan 0.000 0.480 135 N N 4.988 123.736 118.700 0.080 0.000 2.477 135 N HA 0.496 5.237 4.740 0.000 0.000 0.284 135 N C -2.783 172.653 175.510 -0.123 0.000 1.182 135 N CA -1.574 51.546 53.050 0.117 0.000 0.949 135 N CB 1.308 39.940 38.487 0.241 0.000 1.204 135 N HN 0.410 nan 8.380 nan 0.000 0.526 136 P HA 0.058 nan 4.420 nan 0.000 0.271 136 P C 0.104 177.216 177.300 -0.314 0.000 1.216 136 P CA -0.155 62.740 63.100 -0.341 0.000 0.771 136 P CB 0.643 32.073 31.700 -0.450 0.000 0.864 137 K N 2.368 122.530 120.400 -0.397 0.000 2.286 137 K HA -0.175 4.145 4.320 0.000 0.000 0.203 137 K C 1.039 177.401 176.600 -0.398 0.000 1.045 137 K CA 1.535 57.434 56.287 -0.647 0.000 0.935 137 K CB -0.434 31.725 32.500 -0.569 0.000 0.737 137 K HN 0.645 nan 8.250 nan 0.000 0.460 138 D N 0.250 120.495 120.400 -0.257 0.000 2.349 138 D HA -0.081 4.560 4.640 0.000 0.000 0.215 138 D C 0.687 176.901 176.300 -0.144 0.000 1.016 138 D CA -0.229 53.670 54.000 -0.169 0.000 0.870 138 D CB -0.285 40.438 40.800 -0.128 0.000 0.917 138 D HN -0.020 nan 8.370 nan 0.000 0.524 139 L N 3.096 124.222 121.223 -0.161 0.000 2.418 139 L HA 0.226 4.566 4.340 0.000 0.000 0.274 139 L C -2.212 174.570 176.870 -0.147 0.000 1.135 139 L CA -1.451 53.330 54.840 -0.099 0.000 0.870 139 L CB 0.250 42.292 42.059 -0.028 0.000 1.154 139 L HN -0.200 nan 8.230 nan 0.000 0.462 140 P HA -0.044 nan 4.420 nan 0.000 0.267 140 P C 0.693 177.984 177.300 -0.014 0.000 1.209 140 P CA 0.273 63.339 63.100 -0.056 0.000 0.763 140 P CB 0.299 32.001 31.700 0.004 0.000 0.816 141 F N 1.649 121.641 119.950 0.070 0.000 2.141 141 F HA -0.258 4.269 4.527 0.000 0.000 0.300 141 F C 2.427 178.259 175.800 0.053 0.000 1.079 141 F CA 1.654 59.689 58.000 0.059 0.000 1.264 141 F CB -0.527 38.487 39.000 0.024 0.000 1.011 141 F HN 0.398 nan 8.300 nan 0.000 0.487 142 E N -0.198 120.133 120.200 0.218 0.000 2.085 142 E HA -0.210 4.140 4.350 0.000 0.000 0.194 142 E C 2.256 178.906 176.600 0.083 0.000 0.994 142 E CA 1.593 58.069 56.400 0.127 0.000 0.801 142 E CB -0.240 29.510 29.700 0.083 0.000 0.743 142 E HN 0.203 nan 8.360 nan 0.000 0.453 143 V N 0.757 120.705 119.914 0.057 0.000 2.379 143 V HA -0.197 3.923 4.120 0.000 0.000 0.245 143 V C 2.223 178.338 176.094 0.035 0.000 1.044 143 V CA 1.582 63.885 62.300 0.004 0.000 1.036 143 V CB -0.535 31.272 31.823 -0.027 0.000 0.664 143 V HN 0.327 nan 8.190 nan 0.000 0.453 144 A N 0.213 123.095 122.820 0.102 0.000 1.978 144 A HA -0.154 4.166 4.320 0.000 0.000 0.220 144 A C 2.370 180.054 177.584 0.168 0.000 1.170 144 A CA 2.023 54.161 52.037 0.167 0.000 0.636 144 A CB -0.688 18.444 19.000 0.220 0.000 0.810 144 A HN 0.581 nan 8.150 nan 0.000 0.448 145 A N 0.199 123.114 122.820 0.158 0.000 2.070 145 A HA 0.031 4.351 4.320 0.000 0.000 0.220 145 A C 1.782 179.410 177.584 0.073 0.000 1.159 145 A CA 1.313 53.432 52.037 0.137 0.000 0.656 145 A CB -0.664 18.428 19.000 0.153 0.000 0.800 145 A HN 1.075 nan 8.150 nan 0.000 0.453 146 I N -4.132 116.460 120.570 0.036 0.000 3.889 146 I HA 0.310 4.480 4.170 0.000 0.000 0.332 146 I C 0.869 176.972 176.117 -0.023 0.000 1.493 146 I CA -0.066 61.230 61.300 -0.007 0.000 1.158 146 I CB 0.108 38.088 38.000 -0.034 0.000 1.117 146 I HN 0.032 nan 8.210 nan 0.000 0.411 147 L N 0.616 121.835 121.223 -0.007 0.000 2.291 147 L HA -0.017 4.323 4.340 0.000 0.000 0.214 147 L C 2.620 179.325 176.870 -0.276 0.000 1.120 147 L CA 0.908 55.702 54.840 -0.076 0.000 0.799 147 L CB -0.350 41.724 42.059 0.024 0.000 0.925 147 L HN 0.468 nan 8.230 nan 0.000 0.446 148 E N 1.116 121.233 120.200 -0.138 0.000 2.015 148 E HA -0.172 4.178 4.350 0.000 0.000 0.191 148 E C -0.610 175.890 176.600 -0.167 0.000 0.991 148 E CA 1.342 57.644 56.400 -0.162 0.000 0.802 148 E CB -0.753 28.975 29.700 0.047 0.000 0.759 148 E HN 0.292 nan 8.360 nan 0.000 0.447 149 P HA -0.142 nan 4.420 nan 0.000 0.218 149 P C 1.594 178.830 177.300 -0.107 0.000 1.149 149 P CA 0.888 63.947 63.100 -0.069 0.000 0.817 149 P CB -0.390 31.284 31.700 -0.042 0.000 0.785 150 F N 2.094 121.888 119.950 -0.260 0.000 2.161 150 F HA -0.038 4.489 4.527 0.000 0.000 0.300 150 F C 2.273 177.865 175.800 -0.346 0.000 1.089 150 F CA 1.873 59.697 58.000 -0.293 0.000 1.282 150 F CB -1.175 37.649 39.000 -0.294 0.000 1.010 150 F HN -0.103 nan 8.300 nan 0.000 0.485 151 G N 0.232 108.726 108.800 -0.510 0.000 2.432 151 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 151 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 151 G C 1.583 176.222 174.900 -0.435 0.000 1.135 151 G CA 0.857 45.565 45.100 -0.654 0.000 0.767 151 G HN 0.355 nan 8.290 nan 0.000 0.550 152 N N 1.205 119.732 118.700 -0.289 0.000 2.166 152 N HA -0.077 4.663 4.740 0.000 0.000 0.186 152 N C 2.484 177.918 175.510 -0.128 0.000 1.019 152 N CA 1.209 54.173 53.050 -0.143 0.000 0.856 152 N CB -0.306 38.143 38.487 -0.063 0.000 0.993 152 N HN 0.339 nan 8.380 nan 0.000 0.426 153 A N 0.910 123.570 122.820 -0.267 0.000 1.854 153 A HA -0.035 4.286 4.320 0.000 0.000 0.214 153 A C 2.546 179.886 177.584 -0.406 0.000 1.192 153 A CA 1.072 52.929 52.037 -0.300 0.000 0.611 153 A CB -0.817 17.888 19.000 -0.491 0.000 0.832 153 A HN 0.062 nan 8.150 nan 0.000 0.442 154 V N -0.052 119.466 119.914 -0.660 0.000 2.252 154 V HA -0.373 3.747 4.120 0.000 0.000 0.249 154 V C 2.452 178.321 176.094 -0.376 0.000 1.056 154 V CA 2.547 64.445 62.300 -0.670 0.000 1.022 154 V CB -1.195 30.208 31.823 -0.701 0.000 0.641 154 V HN 0.832 nan 8.190 nan 0.000 0.445 155 H N -0.128 118.724 119.070 -0.363 0.000 2.319 155 H HA -0.198 4.358 4.556 0.000 0.000 0.297 155 H C 2.426 177.623 175.328 -0.219 0.000 1.097 155 H CA 1.865 57.761 56.048 -0.255 0.000 1.285 155 H CB 0.121 29.731 29.762 -0.253 0.000 1.368 155 H HN 0.470 nan 8.280 nan 0.000 0.495 156 T N 0.069 114.545 114.554 -0.131 0.000 2.708 156 T HA -0.139 4.211 4.350 0.000 0.000 0.266 156 T C 2.198 176.789 174.700 -0.182 0.000 1.037 156 T CA 1.333 63.317 62.100 -0.193 0.000 1.146 156 T CB -0.428 68.371 68.868 -0.114 0.000 0.865 156 T HN 0.137 nan 8.240 nan 0.000 0.435 157 V N 0.165 119.947 119.914 -0.220 0.000 2.295 157 V HA -0.144 3.977 4.120 0.000 0.000 0.246 157 V C 1.874 177.839 176.094 -0.214 0.000 1.049 157 V CA 1.519 63.644 62.300 -0.292 0.000 1.024 157 V CB -0.754 30.748 31.823 -0.535 0.000 0.648 157 V HN 0.629 nan 8.190 nan 0.000 0.447 158 Y N -0.104 120.123 120.300 -0.122 0.000 2.490 158 Y HA 0.472 5.022 4.550 0.000 0.000 0.281 158 Y C 1.452 177.268 175.900 -0.141 0.000 1.174 158 Y CA -0.331 57.697 58.100 -0.120 0.000 1.295 158 Y CB -0.072 38.322 38.460 -0.110 0.000 1.062 158 Y HN 0.240 nan 8.280 nan 0.000 0.522 159 A N 0.601 123.387 122.820 -0.058 0.000 2.366 159 A HA 0.512 4.832 4.320 0.000 0.000 0.249 159 A C 1.329 178.646 177.584 -0.445 0.000 1.084 159 A CA 0.508 52.427 52.037 -0.197 0.000 0.794 159 A CB -0.517 18.324 19.000 -0.265 0.000 1.034 159 A HN 0.575 nan 8.150 nan 0.000 0.491 160 G N 0.500 108.947 108.800 -0.589 0.000 2.629 160 G HA2 -0.300 3.660 3.960 0.000 0.000 0.313 160 G HA3 -0.300 3.660 3.960 0.000 0.000 0.313 160 G C 1.220 176.001 174.900 -0.198 0.000 1.217 160 G CA 1.765 46.497 45.100 -0.612 0.000 0.994 160 G HN 2.258 nan 8.290 nan 0.000 0.549 161 S N 1.320 116.924 115.700 -0.160 0.000 2.577 161 S HA 0.497 4.967 4.470 0.000 0.000 0.219 161 S C 1.749 176.328 174.600 -0.035 0.000 0.962 161 S CA 0.938 59.107 58.200 -0.051 0.000 0.921 161 S CB -0.079 63.116 63.200 -0.007 0.000 0.789 161 S HN 2.779 nan 8.310 nan 0.000 0.497 162 G N 1.141 109.914 108.800 -0.044 0.000 2.698 162 G HA2 -0.235 3.726 3.960 0.000 0.000 0.233 162 G HA3 -0.235 3.726 3.960 0.000 0.000 0.233 162 G C 0.346 175.266 174.900 0.033 0.000 1.352 162 G CA 0.407 45.538 45.100 0.051 0.000 0.879 162 G HN 1.410 nan 8.290 nan 0.000 0.567 163 V N -4.107 115.855 119.914 0.079 0.000 3.398 163 V HA 0.573 4.693 4.120 0.000 0.000 0.298 163 V C 1.012 177.134 176.094 0.047 0.000 1.496 163 V CA 1.158 63.485 62.300 0.044 0.000 1.044 163 V CB 0.400 32.240 31.823 0.030 0.000 0.880 163 V HN 1.242 nan 8.190 nan 0.000 0.443 164 S N 2.367 118.100 115.700 0.054 0.000 2.546 164 S HA 0.445 4.915 4.470 0.000 0.000 0.290 164 S C 1.424 176.039 174.600 0.025 0.000 1.262 164 S CA 0.919 59.142 58.200 0.039 0.000 1.083 164 S CB 0.183 63.398 63.200 0.027 0.000 0.859 164 S HN 1.733 nan 8.310 nan 0.000 0.495 165 G N 3.067 111.881 108.800 0.025 0.000 2.179 165 G HA2 -0.260 3.701 3.960 0.000 0.000 0.257 165 G HA3 -0.260 3.701 3.960 0.000 0.000 0.257 165 G C -0.237 174.674 174.900 0.019 0.000 1.010 165 G CA 0.266 45.377 45.100 0.019 0.000 0.736 165 G HN 0.602 nan 8.290 nan 0.000 0.513 166 K N 0.168 120.580 120.400 0.021 0.000 2.375 166 K HA 0.601 4.921 4.320 0.000 0.000 0.249 166 K C 0.342 176.954 176.600 0.019 0.000 0.942 166 K CA -0.205 56.093 56.287 0.019 0.000 0.806 166 K CB 1.772 34.282 32.500 0.017 0.000 1.227 166 K HN 0.342 nan 8.250 nan 0.000 0.430 167 S N 0.543 116.254 115.700 0.019 0.000 2.528 167 S HA 0.382 4.852 4.470 0.000 0.000 0.277 167 S C -0.034 174.577 174.600 0.019 0.000 1.297 167 S CA -0.722 57.490 58.200 0.019 0.000 1.052 167 S CB 0.658 63.870 63.200 0.019 0.000 0.917 167 S HN 0.256 nan 8.310 nan 0.000 0.492 168 V N 3.699 123.626 119.914 0.021 0.000 2.709 168 V HA 0.578 4.698 4.120 0.000 0.000 0.308 168 V C -0.736 175.375 176.094 0.028 0.000 1.062 168 V CA -0.871 61.443 62.300 0.022 0.000 0.901 168 V CB 1.687 33.522 31.823 0.020 0.000 1.003 168 V HN 0.923 nan 8.190 nan 0.000 0.425 169 L N 6.069 127.310 121.223 0.030 0.000 2.333 169 L HA 0.699 5.039 4.340 0.000 0.000 0.280 169 L C -0.884 176.018 176.870 0.052 0.000 1.004 169 L CA 0.090 54.952 54.840 0.037 0.000 0.820 169 L CB 1.351 43.429 42.059 0.032 0.000 1.247 169 L HN 0.573 nan 8.230 nan 0.000 0.416 170 I N 4.533 125.144 120.570 0.068 0.000 2.354 170 I HA 0.312 4.482 4.170 0.000 0.000 0.286 170 I C -0.205 175.977 176.117 0.108 0.000 1.007 170 I CA -0.490 60.881 61.300 0.118 0.000 1.167 170 I CB 1.862 39.926 38.000 0.106 0.000 1.320 170 I HN 0.713 nan 8.210 nan 0.000 0.458 171 T N 2.016 116.641 114.554 0.119 0.000 2.738 171 T HA 0.695 5.046 4.350 0.000 0.000 0.298 171 T C 0.203 174.981 174.700 0.131 0.000 0.962 171 T CA -0.689 61.464 62.100 0.087 0.000 0.972 171 T CB 1.148 70.043 68.868 0.044 0.000 0.928 171 T HN 1.054 nan 8.240 nan 0.000 0.474 172 G N 1.501 110.361 108.800 0.099 0.000 3.152 172 G HA2 0.377 4.337 3.960 0.000 0.000 0.666 172 G HA3 0.377 4.337 3.960 0.000 0.000 0.666 172 G C 0.086 175.010 174.900 0.040 0.000 1.205 172 G CA -0.510 44.647 45.100 0.095 0.000 1.178 172 G HN 1.322 nan 8.290 nan 0.000 0.510 173 A N 1.521 124.349 122.820 0.013 0.000 2.640 173 A HA 0.734 5.054 4.320 0.000 0.000 0.282 173 A C 1.542 179.093 177.584 -0.055 0.000 1.357 173 A CA 1.097 53.119 52.037 -0.026 0.000 0.946 173 A CB -0.195 18.812 19.000 0.012 0.000 1.065 173 A HN 2.014 nan 8.150 nan 0.000 0.541 174 G N 0.014 108.780 108.800 -0.056 0.000 2.611 174 G HA2 0.352 4.313 3.960 0.000 0.000 0.273 174 G HA3 0.352 4.313 3.960 0.000 0.000 0.273 174 G C -1.197 173.619 174.900 -0.140 0.000 1.305 174 G CA -0.858 44.200 45.100 -0.070 0.000 1.010 174 G HN 0.141 nan 8.290 nan 0.000 0.509 175 P HA -0.158 nan 4.420 nan 0.000 0.215 175 P C 1.965 179.139 177.300 -0.210 0.000 1.163 175 P CA 1.258 64.253 63.100 -0.175 0.000 0.894 175 P CB 0.053 31.674 31.700 -0.133 0.000 0.791 176 I N -1.442 119.002 120.570 -0.210 0.000 2.394 176 I HA -0.146 4.024 4.170 0.000 0.000 0.251 176 I C 2.452 178.164 176.117 -0.675 0.000 1.136 176 I CA 1.636 62.745 61.300 -0.318 0.000 1.425 176 I CB -1.139 36.762 38.000 -0.165 0.000 1.079 176 I HN 0.026 nan 8.210 nan 0.000 0.425 177 G N 1.096 109.508 108.800 -0.647 0.000 2.408 177 G HA2 -0.138 3.823 3.960 0.000 0.000 0.217 177 G HA3 -0.138 3.823 3.960 0.000 0.000 0.217 177 G C 1.715 176.317 174.900 -0.498 0.000 1.150 177 G CA 0.308 44.917 45.100 -0.818 0.000 0.776 177 G HN 0.242 nan 8.290 nan 0.000 0.542 178 L N -0.204 120.828 121.223 -0.319 0.000 2.046 178 L HA -0.051 4.290 4.340 0.000 0.000 0.208 178 L C 3.080 179.783 176.870 -0.279 0.000 1.077 178 L CA 1.037 55.743 54.840 -0.223 0.000 0.747 178 L CB -0.346 41.607 42.059 -0.177 0.000 0.896 178 L HN 0.228 nan 8.230 nan 0.000 0.432 179 M N -0.679 118.747 119.600 -0.290 0.000 2.159 179 M HA -0.187 4.294 4.480 0.000 0.000 0.263 179 M C 2.475 178.601 176.300 -0.291 0.000 1.063 179 M CA 1.825 56.997 55.300 -0.213 0.000 1.110 179 M CB -0.474 32.065 32.600 -0.103 0.000 1.374 179 M HN 0.318 nan 8.290 nan 0.000 0.411 180 A N 0.287 122.834 122.820 -0.455 0.000 1.930 180 A HA 0.000 4.321 4.320 0.000 0.000 0.217 180 A C 2.358 179.777 177.584 -0.275 0.000 1.175 180 A CA 1.716 53.493 52.037 -0.432 0.000 0.627 180 A CB -0.794 17.806 19.000 -0.667 0.000 0.815 180 A HN 0.487 nan 8.150 nan 0.000 0.443 181 A N -0.465 122.203 122.820 -0.253 0.000 1.902 181 A HA -0.108 4.212 4.320 0.000 0.000 0.217 181 A C 2.254 179.735 177.584 -0.171 0.000 1.181 181 A CA 1.753 53.709 52.037 -0.135 0.000 0.623 181 A CB -0.518 18.446 19.000 -0.061 0.000 0.818 181 A HN 0.526 nan 8.150 nan 0.000 0.443 182 M N -0.817 118.556 119.600 -0.378 0.000 2.086 182 M HA -0.141 4.340 4.480 0.000 0.000 0.261 182 M C 2.168 178.356 176.300 -0.186 0.000 1.067 182 M CA 1.531 56.520 55.300 -0.519 0.000 1.116 182 M CB -0.505 31.733 32.600 -0.603 0.000 1.348 182 M HN 0.266 nan 8.290 nan 0.000 0.407 183 V N 0.344 120.168 119.914 -0.150 0.000 2.255 183 V HA -0.238 3.882 4.120 0.000 0.000 0.247 183 V C 2.479 178.521 176.094 -0.086 0.000 1.051 183 V CA 2.075 64.304 62.300 -0.118 0.000 1.018 183 V CB -1.040 30.609 31.823 -0.291 0.000 0.641 183 V HN 0.517 nan 8.190 nan 0.000 0.445 184 V N -0.381 119.472 119.914 -0.102 0.000 2.407 184 V HA -0.229 3.891 4.120 0.000 0.000 0.248 184 V C 2.533 178.639 176.094 0.021 0.000 1.055 184 V CA 2.306 64.584 62.300 -0.037 0.000 1.049 184 V CB -0.995 30.808 31.823 -0.033 0.000 0.662 184 V HN 0.448 nan 8.190 nan 0.000 0.455 185 R N 2.204 122.727 120.500 0.037 0.000 2.081 185 R HA 0.071 4.412 4.340 0.000 0.000 0.235 185 R C 2.103 178.453 176.300 0.083 0.000 1.131 185 R CA 2.096 58.249 56.100 0.088 0.000 0.960 185 R CB -1.375 29.037 30.300 0.187 0.000 0.856 185 R HN 0.582 nan 8.270 nan 0.000 0.436 186 A N -0.986 121.879 122.820 0.074 0.000 2.206 186 A HA 0.071 4.391 4.320 0.000 0.000 0.211 186 A C 1.603 179.237 177.584 0.085 0.000 1.158 186 A CA 1.157 53.241 52.037 0.078 0.000 0.761 186 A CB -0.110 18.934 19.000 0.074 0.000 0.801 186 A HN 0.349 nan 8.150 nan 0.000 0.473 187 S N -1.491 114.263 115.700 0.090 0.000 2.540 187 S HA 0.391 4.861 4.470 0.000 0.000 0.218 187 S C 1.181 175.830 174.600 0.081 0.000 0.977 187 S CA 0.527 58.800 58.200 0.120 0.000 0.918 187 S CB 0.348 63.675 63.200 0.211 0.000 0.806 187 S HN 1.533 nan 8.310 nan 0.000 0.496 188 G N 1.662 110.499 108.800 0.062 0.000 2.142 188 G HA2 -0.112 3.848 3.960 0.000 0.000 0.225 188 G HA3 -0.112 3.848 3.960 0.000 0.000 0.225 188 G C 0.071 174.995 174.900 0.040 0.000 1.015 188 G CA -0.108 45.019 45.100 0.046 0.000 0.716 188 G HN 0.782 nan 8.290 nan 0.000 0.508 189 A N -0.550 122.295 122.820 0.042 0.000 2.322 189 A HA 1.009 5.329 4.320 0.000 0.000 0.269 189 A C 0.847 178.449 177.584 0.030 0.000 1.094 189 A CA 0.499 52.556 52.037 0.033 0.000 0.807 189 A CB 1.470 20.487 19.000 0.029 0.000 1.047 189 A HN 2.207 nan 8.150 nan 0.000 0.487 190 G N 1.129 109.944 108.800 0.025 0.000 2.387 190 G HA2 0.494 4.454 3.960 0.000 0.000 0.309 190 G HA3 0.494 4.454 3.960 0.000 0.000 0.309 190 G C -3.487 171.424 174.900 0.019 0.000 1.641 190 G CA -0.696 44.418 45.100 0.022 0.000 0.904 190 G HN 0.561 nan 8.290 nan 0.000 0.661 191 P HA 0.509 nan 4.420 nan 0.000 0.272 191 P C -0.250 177.063 177.300 0.022 0.000 1.230 191 P CA -0.338 62.773 63.100 0.018 0.000 0.788 191 P CB 0.908 32.617 31.700 0.016 0.000 0.949 192 I N 2.055 122.640 120.570 0.025 0.000 2.410 192 I HA 0.293 4.463 4.170 0.000 0.000 0.286 192 I C -0.713 175.421 176.117 0.030 0.000 1.009 192 I CA -0.676 60.642 61.300 0.030 0.000 1.111 192 I CB 1.086 39.109 38.000 0.038 0.000 1.262 192 I HN 0.051 nan 8.210 nan 0.000 0.443 193 L N 7.337 128.578 121.223 0.030 0.000 2.346 193 L HA 0.655 4.995 4.340 0.000 0.000 0.274 193 L C -0.437 176.455 176.870 0.036 0.000 1.007 193 L CA -0.727 54.131 54.840 0.030 0.000 0.818 193 L CB 1.949 44.025 42.059 0.027 0.000 1.284 193 L HN 0.203 nan 8.230 nan 0.000 0.424 194 V N 1.003 120.939 119.914 0.036 0.000 2.588 194 V HA 0.654 4.775 4.120 0.000 0.000 0.304 194 V C -0.469 175.648 176.094 0.039 0.000 1.042 194 V CA -0.475 61.849 62.300 0.040 0.000 0.877 194 V CB 1.974 33.820 31.823 0.038 0.000 0.996 194 V HN 0.764 nan 8.190 nan 0.000 0.425 195 S N 3.683 119.409 115.700 0.044 0.000 2.519 195 S HA 0.720 5.190 4.470 0.000 0.000 0.309 195 S C -1.448 173.179 174.600 0.045 0.000 1.100 195 S CA -0.416 57.809 58.200 0.042 0.000 1.059 195 S CB 1.085 64.310 63.200 0.041 0.000 1.008 195 S HN 0.907 nan 8.310 nan 0.000 0.478 196 D N 4.062 124.488 120.400 0.044 0.000 2.795 196 D HA 0.256 4.896 4.640 0.000 0.000 0.206 196 D C -2.352 173.978 176.300 0.050 0.000 1.278 196 D CA -1.119 52.909 54.000 0.047 0.000 0.839 196 D CB 2.222 43.050 40.800 0.047 0.000 1.700 196 D HN 0.337 nan 8.370 nan 0.000 0.549 197 P HA -0.074 nan 4.420 nan 0.000 0.223 197 P C 0.434 177.772 177.300 0.063 0.000 1.151 197 P CA 0.209 63.340 63.100 0.051 0.000 0.787 197 P CB 0.276 32.003 31.700 0.046 0.000 0.788 198 N N 1.759 120.505 118.700 0.076 0.000 2.402 198 N HA 0.032 4.773 4.740 0.000 0.000 0.259 198 N C -1.201 174.384 175.510 0.126 0.000 1.167 198 N CA -1.730 51.384 53.050 0.106 0.000 0.949 198 N CB 0.743 39.303 38.487 0.122 0.000 1.212 198 N HN 0.032 nan 8.380 nan 0.000 0.493 199 P HA -0.202 nan 4.420 nan 0.000 0.216 199 P C 1.220 178.615 177.300 0.158 0.000 1.150 199 P CA 1.114 64.281 63.100 0.112 0.000 0.837 199 P CB -0.037 31.719 31.700 0.092 0.000 0.786 200 Y N 1.760 122.118 120.300 0.096 0.000 2.165 200 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 200 Y C 2.599 178.670 175.900 0.284 0.000 1.155 200 Y CA 1.833 60.026 58.100 0.155 0.000 1.164 200 Y CB -0.647 37.906 38.460 0.154 0.000 0.978 200 Y HN -0.214 nan 8.280 nan 0.000 0.513 201 R N -0.760 119.859 120.500 0.199 0.000 2.062 201 R HA -0.065 4.275 4.340 0.000 0.000 0.226 201 R C 2.139 178.518 176.300 0.132 0.000 1.125 201 R CA 1.077 57.245 56.100 0.112 0.000 0.966 201 R CB -0.670 29.688 30.300 0.097 0.000 0.861 201 R HN 0.335 nan 8.270 nan 0.000 0.433 202 L N 1.259 122.541 121.223 0.097 0.000 2.129 202 L HA -0.180 4.160 4.340 0.000 0.000 0.212 202 L C 2.157 179.063 176.870 0.059 0.000 1.087 202 L CA 1.840 56.722 54.840 0.070 0.000 0.757 202 L CB -0.607 41.484 42.059 0.055 0.000 0.896 202 L HN 0.167 nan 8.230 nan 0.000 0.434 203 A N -1.021 121.818 122.820 0.031 0.000 1.902 203 A HA -0.220 4.100 4.320 0.000 0.000 0.217 203 A C 2.033 179.562 177.584 -0.092 0.000 1.181 203 A CA 1.835 53.829 52.037 -0.073 0.000 0.623 203 A CB -1.118 17.773 19.000 -0.183 0.000 0.818 203 A HN 0.453 nan 8.150 nan 0.000 0.443 204 F N 0.046 119.918 119.950 -0.130 0.000 2.449 204 F HA -0.048 4.479 4.527 0.000 0.000 0.299 204 F C 2.432 178.267 175.800 0.058 0.000 1.092 204 F CA 0.787 58.747 58.000 -0.067 0.000 1.446 204 F CB -0.192 38.746 39.000 -0.103 0.000 1.084 204 F HN 0.274 nan 8.300 nan 0.000 0.567 205 A N -0.268 122.672 122.820 0.200 0.000 2.147 205 A HA -0.003 4.317 4.320 0.000 0.000 0.211 205 A C 2.212 179.854 177.584 0.096 0.000 1.160 205 A CA 0.429 52.597 52.037 0.217 0.000 0.781 205 A CB -0.594 18.482 19.000 0.127 0.000 0.842 205 A HN 0.305 nan 8.150 nan 0.000 0.475 206 R N 0.976 121.469 120.500 -0.011 0.000 2.140 206 R HA -0.164 4.176 4.340 0.000 0.000 0.250 206 R C -0.871 175.318 176.300 -0.185 0.000 1.150 206 R CA 2.432 58.479 56.100 -0.088 0.000 0.966 206 R CB -1.090 29.142 30.300 -0.112 0.000 0.869 206 R HN 0.452 nan 8.270 nan 0.000 0.445 207 P HA -0.053 nan 4.420 nan 0.000 0.245 207 P C -0.071 176.765 177.300 -0.774 0.000 1.212 207 P CA 1.044 63.771 63.100 -0.621 0.000 0.774 207 P CB 0.139 31.355 31.700 -0.806 0.000 0.999 208 Y N -0.166 120.125 120.300 -0.015 0.000 2.638 208 Y HA 0.447 4.997 4.550 0.000 0.000 0.275 208 Y C 1.639 177.532 175.900 -0.011 0.000 1.122 208 Y CA -0.403 57.689 58.100 -0.012 0.000 1.266 208 Y CB -0.765 37.687 38.460 -0.014 0.000 1.317 208 Y HN -0.156 nan 8.280 nan 0.000 0.501 209 A N 0.737 123.620 122.820 0.104 0.000 2.322 209 A HA 0.228 4.548 4.320 0.000 0.000 0.269 209 A C 0.575 178.170 177.584 0.019 0.000 1.094 209 A CA -0.100 51.973 52.037 0.060 0.000 0.807 209 A CB 0.210 19.242 19.000 0.054 0.000 1.047 209 A HN 0.322 nan 8.150 nan 0.000 0.487 210 D N -0.563 119.848 120.400 0.019 0.000 2.301 210 D HA 0.077 4.718 4.640 0.000 0.000 0.206 210 D C 0.314 176.616 176.300 0.004 0.000 0.979 210 D CA 0.955 54.959 54.000 0.007 0.000 0.874 210 D CB 0.352 41.159 40.800 0.011 0.000 0.968 210 D HN 0.410 nan 8.370 nan 0.000 0.510 211 R N 0.509 121.016 120.500 0.011 0.000 2.522 211 R HA 0.376 4.716 4.340 0.000 0.000 0.283 211 R C -1.798 174.511 176.300 0.015 0.000 1.074 211 R CA -0.333 55.772 56.100 0.010 0.000 0.925 211 R CB 0.777 31.084 30.300 0.012 0.000 1.205 211 R HN -0.185 nan 8.270 nan 0.000 0.436 212 L N 4.005 125.234 121.223 0.011 0.000 2.322 212 L HA 0.750 5.090 4.340 0.000 0.000 0.279 212 L C -0.589 176.292 176.870 0.018 0.000 1.036 212 L CA -1.235 53.615 54.840 0.016 0.000 0.807 212 L CB 1.981 44.046 42.059 0.010 0.000 1.226 212 L HN 0.316 nan 8.230 nan 0.000 0.433 213 V N 1.951 121.880 119.914 0.024 0.000 2.733 213 V HA 0.293 4.413 4.120 0.000 0.000 0.306 213 V C -0.571 175.541 176.094 0.030 0.000 1.084 213 V CA -0.764 61.551 62.300 0.025 0.000 0.905 213 V CB 2.117 33.955 31.823 0.026 0.000 1.010 213 V HN 0.730 nan 8.190 nan 0.000 0.424 214 N N 6.891 125.608 118.700 0.029 0.000 2.589 214 N HA 0.287 5.027 4.740 0.000 0.000 0.232 214 N C -1.382 174.147 175.510 0.031 0.000 1.015 214 N CA -2.004 51.065 53.050 0.033 0.000 0.931 214 N CB 2.127 40.633 38.487 0.032 0.000 1.150 214 N HN 0.336 nan 8.380 nan 0.000 0.512 215 P HA -0.153 nan 4.420 nan 0.000 0.220 215 P C 1.277 178.596 177.300 0.031 0.000 1.144 215 P CA 0.957 64.077 63.100 0.033 0.000 0.800 215 P CB 0.535 32.257 31.700 0.036 0.000 0.772 216 L N -1.043 120.199 121.223 0.031 0.000 2.209 216 L HA -0.042 4.298 4.340 0.000 0.000 0.207 216 L C 2.994 179.880 176.870 0.026 0.000 1.094 216 L CA 1.670 56.528 54.840 0.029 0.000 0.790 216 L CB -1.319 40.759 42.059 0.031 0.000 0.932 216 L HN 0.009 nan 8.230 nan 0.000 0.447 217 E N 0.763 120.978 120.200 0.025 0.000 2.140 217 E HA 0.033 4.383 4.350 0.000 0.000 0.191 217 E C 0.717 177.328 176.600 0.019 0.000 0.973 217 E CA 0.520 56.933 56.400 0.022 0.000 0.829 217 E CB 0.024 29.737 29.700 0.021 0.000 0.781 217 E HN 0.574 nan 8.360 nan 0.000 0.466 218 E N -0.359 119.854 120.200 0.021 0.000 2.320 218 E HA 0.389 4.739 4.350 0.000 0.000 0.264 218 E C -1.469 175.143 176.600 0.021 0.000 0.923 218 E CA -0.888 55.523 56.400 0.019 0.000 0.796 218 E CB 1.788 31.499 29.700 0.018 0.000 1.262 218 E HN 0.183 nan 8.360 nan 0.000 0.428 219 D N 2.033 122.445 120.400 0.020 0.000 2.422 219 D HA 0.007 4.647 4.640 0.000 0.000 0.227 219 D C 0.685 176.998 176.300 0.023 0.000 1.190 219 D CA -0.265 53.748 54.000 0.021 0.000 0.905 219 D CB 0.668 41.479 40.800 0.019 0.000 1.034 219 D HN 0.311 nan 8.370 nan 0.000 0.507 220 L N 5.452 126.691 121.223 0.026 0.000 2.034 220 L HA -0.229 4.111 4.340 0.000 0.000 0.217 220 L C 1.746 178.631 176.870 0.026 0.000 1.077 220 L CA 1.752 56.608 54.840 0.027 0.000 0.769 220 L CB -0.560 41.518 42.059 0.032 0.000 0.890 220 L HN 0.507 nan 8.230 nan 0.000 0.435 221 L N -0.506 120.734 121.223 0.027 0.000 2.012 221 L HA -0.224 4.116 4.340 0.000 0.000 0.210 221 L C 2.668 179.551 176.870 0.021 0.000 1.073 221 L CA 2.136 56.991 54.840 0.026 0.000 0.748 221 L CB -1.398 40.677 42.059 0.027 0.000 0.891 221 L HN 0.475 nan 8.230 nan 0.000 0.431 222 E N -0.454 119.758 120.200 0.019 0.000 2.150 222 E HA -0.132 4.218 4.350 0.000 0.000 0.193 222 E C 2.133 178.742 176.600 0.015 0.000 0.985 222 E CA 0.793 57.203 56.400 0.016 0.000 0.814 222 E CB -0.042 29.666 29.700 0.014 0.000 0.752 222 E HN 0.231 nan 8.360 nan 0.000 0.466 223 V N -0.346 119.578 119.914 0.017 0.000 2.427 223 V HA -0.190 3.930 4.120 0.000 0.000 0.248 223 V C 2.289 178.392 176.094 0.016 0.000 1.051 223 V CA 1.400 63.709 62.300 0.016 0.000 1.048 223 V CB -0.232 31.601 31.823 0.017 0.000 0.666 223 V HN 0.180 nan 8.190 nan 0.000 0.456 224 V N 0.279 120.204 119.914 0.019 0.000 2.427 224 V HA -0.233 3.887 4.120 0.000 0.000 0.248 224 V C 3.078 179.182 176.094 0.017 0.000 1.051 224 V CA 2.378 64.690 62.300 0.019 0.000 1.048 224 V CB -1.009 30.828 31.823 0.022 0.000 0.666 224 V HN 0.632 nan 8.190 nan 0.000 0.456 225 R N 0.262 120.772 120.500 0.016 0.000 2.096 225 R HA -0.158 4.182 4.340 0.000 0.000 0.235 225 R C 2.258 178.565 176.300 0.012 0.000 1.127 225 R CA 1.931 58.039 56.100 0.014 0.000 0.968 225 R CB -0.959 29.348 30.300 0.013 0.000 0.861 225 R HN 0.577 nan 8.270 nan 0.000 0.440 226 R N -0.249 120.258 120.500 0.012 0.000 2.073 226 R HA 0.011 4.351 4.340 0.000 0.000 0.229 226 R C 2.393 178.699 176.300 0.010 0.000 1.120 226 R CA 1.299 57.405 56.100 0.010 0.000 0.967 226 R CB -0.303 30.002 30.300 0.009 0.000 0.862 226 R HN 0.320 nan 8.270 nan 0.000 0.436 227 V N 0.510 120.431 119.914 0.011 0.000 2.548 227 V HA -0.169 3.951 4.120 0.000 0.000 0.249 227 V C 2.213 178.314 176.094 0.012 0.000 1.055 227 V CA 2.227 64.533 62.300 0.011 0.000 1.065 227 V CB -0.272 31.559 31.823 0.013 0.000 0.681 227 V HN 0.558 nan 8.190 nan 0.000 0.462 228 T N -4.512 110.050 114.554 0.013 0.000 2.959 228 T HA 0.400 4.750 4.350 0.000 0.000 0.254 228 T C 1.529 176.236 174.700 0.012 0.000 1.003 228 T CA 1.023 63.131 62.100 0.013 0.000 0.950 228 T CB 1.085 69.962 68.868 0.015 0.000 1.090 228 T HN 0.859 nan 8.240 nan 0.000 0.503 229 G N 1.010 109.817 108.800 0.011 0.000 2.195 229 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 229 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 229 G C 0.676 175.582 174.900 0.011 0.000 0.984 229 G CA 0.845 45.951 45.100 0.010 0.000 0.633 229 G HN 1.576 nan 8.290 nan 0.000 0.525 230 S N -2.341 113.367 115.700 0.013 0.000 6.205 230 S HA 0.664 5.135 4.470 0.000 0.000 0.117 230 S C 0.834 175.444 174.600 0.016 0.000 1.381 230 S CA 0.842 59.050 58.200 0.014 0.000 1.069 230 S CB 0.532 63.740 63.200 0.013 0.000 1.846 230 S HN 1.933 nan 8.310 nan 0.000 0.610 231 G N 1.172 109.983 108.800 0.018 0.000 3.105 231 G HA2 0.718 4.678 3.960 0.000 0.000 0.277 231 G HA3 0.718 4.678 3.960 0.000 0.000 0.277 231 G C -0.641 174.271 174.900 0.021 0.000 1.375 231 G CA -0.199 44.913 45.100 0.020 0.000 0.962 231 G HN 1.419 nan 8.290 nan 0.000 0.541 232 V N -2.335 117.593 119.914 0.023 0.000 2.966 232 V HA 0.598 4.719 4.120 0.000 0.000 0.317 232 V C 0.654 176.762 176.094 0.024 0.000 1.070 232 V CA -0.473 61.841 62.300 0.022 0.000 1.008 232 V CB 1.771 33.607 31.823 0.023 0.000 1.070 232 V HN 0.833 nan 8.190 nan 0.000 0.457 233 E N 1.051 121.264 120.200 0.022 0.000 2.318 233 E HA 0.236 4.586 4.350 0.000 0.000 0.193 233 E C -0.229 176.386 176.600 0.024 0.000 0.998 233 E CA 0.471 56.885 56.400 0.024 0.000 0.859 233 E CB 0.882 30.595 29.700 0.021 0.000 0.812 233 E HN 0.589 nan 8.360 nan 0.000 0.492 234 V N 1.526 121.451 119.914 0.017 0.000 2.760 234 V HA 0.301 4.421 4.120 0.000 0.000 0.309 234 V C -1.319 174.780 176.094 0.007 0.000 1.077 234 V CA -1.024 61.281 62.300 0.008 0.000 0.910 234 V CB 2.245 34.063 31.823 -0.009 0.000 1.008 234 V HN 0.010 nan 8.190 nan 0.000 0.424 235 L N 5.776 126.998 121.223 -0.001 0.000 2.349 235 L HA 0.675 5.015 4.340 0.000 0.000 0.278 235 L C -1.157 175.682 176.870 -0.052 0.000 0.996 235 L CA -0.009 54.826 54.840 -0.009 0.000 0.825 235 L CB 1.354 43.411 42.059 -0.004 0.000 1.243 235 L HN 0.589 nan 8.230 nan 0.000 0.412 236 L N 5.015 126.214 121.223 -0.039 0.000 2.277 236 L HA 0.498 4.838 4.340 0.000 0.000 0.284 236 L C -0.093 176.641 176.870 -0.226 0.000 1.028 236 L CA -0.471 54.288 54.840 -0.134 0.000 0.835 236 L CB 1.231 43.371 42.059 0.135 0.000 1.215 236 L HN 0.561 nan 8.230 nan 0.000 0.425 237 E N 3.314 123.251 120.200 -0.440 0.000 2.089 237 E HA 0.214 4.564 4.350 0.000 0.000 0.284 237 E C -0.698 175.556 176.600 -0.575 0.000 1.023 237 E CA -0.143 56.049 56.400 -0.346 0.000 0.819 237 E CB 0.715 30.269 29.700 -0.244 0.000 1.076 237 E HN 0.378 nan 8.360 nan 0.000 0.396 238 F N 1.613 121.523 119.950 -0.067 0.000 2.791 238 F HA 0.079 4.606 4.527 0.000 0.000 0.316 238 F C 1.593 177.359 175.800 -0.056 0.000 1.134 238 F CA -0.125 57.833 58.000 -0.070 0.000 1.222 238 F CB 0.499 39.453 39.000 -0.078 0.000 1.034 238 F HN 0.358 nan 8.300 nan 0.000 0.516 239 S N -1.147 114.594 115.700 0.068 0.000 2.566 239 S HA 0.430 4.900 4.470 0.000 0.000 0.234 239 S C 1.854 176.459 174.600 0.010 0.000 1.075 239 S CA 0.650 58.877 58.200 0.045 0.000 0.926 239 S CB 0.337 63.559 63.200 0.036 0.000 0.811 239 S HN 0.497 nan 8.310 nan 0.000 0.518 240 G N 2.161 110.946 108.800 -0.025 0.000 2.159 240 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 240 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 240 G C -0.112 174.771 174.900 -0.027 0.000 0.977 240 G CA 0.172 45.250 45.100 -0.036 0.000 0.652 240 G HN 0.724 nan 8.290 nan 0.000 0.531 241 N N 0.809 119.497 118.700 -0.020 0.000 2.414 241 N HA 0.216 4.956 4.740 0.000 0.000 0.256 241 N C 1.170 176.664 175.510 -0.026 0.000 1.029 241 N CA 0.453 53.500 53.050 -0.006 0.000 0.948 241 N CB 0.909 39.404 38.487 0.013 0.000 1.102 241 N HN 0.501 nan 8.380 nan 0.000 0.496 242 E N 3.915 124.105 120.200 -0.017 0.000 2.086 242 E HA -0.286 4.064 4.350 0.000 0.000 0.200 242 E C 1.479 178.084 176.600 0.008 0.000 1.012 242 E CA 1.964 58.342 56.400 -0.035 0.000 0.812 242 E CB -0.001 29.739 29.700 0.066 0.000 0.743 242 E HN 0.754 nan 8.360 nan 0.000 0.453 243 A N 1.039 123.917 122.820 0.096 0.000 1.883 243 A HA -0.147 4.173 4.320 0.000 0.000 0.217 243 A C 2.446 180.079 177.584 0.081 0.000 1.186 243 A CA 2.143 54.263 52.037 0.139 0.000 0.624 243 A CB -0.984 18.074 19.000 0.096 0.000 0.822 243 A HN 0.464 nan 8.150 nan 0.000 0.444 244 A N -0.048 122.791 122.820 0.031 0.000 1.908 244 A HA -0.131 4.190 4.320 0.000 0.000 0.218 244 A C 2.131 179.706 177.584 -0.016 0.000 1.181 244 A CA 1.622 53.668 52.037 0.016 0.000 0.627 244 A CB -0.662 18.344 19.000 0.009 0.000 0.818 244 A HN 0.530 nan 8.150 nan 0.000 0.445 245 I N -1.148 119.369 120.570 -0.089 0.000 2.127 245 I HA -0.272 3.898 4.170 0.000 0.000 0.241 245 I C 2.495 178.533 176.117 -0.132 0.000 1.075 245 I CA 1.466 62.667 61.300 -0.166 0.000 1.334 245 I CB -0.655 37.164 38.000 -0.301 0.000 1.040 245 I HN 0.411 nan 8.210 nan 0.000 0.405 246 H N 0.241 119.347 119.070 0.059 0.000 2.353 246 H HA -0.179 4.377 4.556 0.000 0.000 0.300 246 H C 2.162 177.522 175.328 0.054 0.000 1.090 246 H CA 1.435 57.529 56.048 0.077 0.000 1.327 246 H CB -0.333 29.471 29.762 0.070 0.000 1.383 246 H HN 0.466 nan 8.280 nan 0.000 0.508 247 Q N 0.242 120.130 119.800 0.146 0.000 2.020 247 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 247 Q C 2.591 178.630 176.000 0.065 0.000 0.982 247 Q CA 1.442 57.300 55.803 0.092 0.000 0.838 247 Q CB -0.262 28.518 28.738 0.071 0.000 0.899 247 Q HN 0.480 nan 8.270 nan 0.000 0.423 248 G N 0.884 109.710 108.800 0.043 0.000 2.469 248 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 248 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 248 G C 1.348 176.271 174.900 0.038 0.000 1.150 248 G CA 0.787 45.904 45.100 0.029 0.000 0.763 248 G HN 0.316 nan 8.290 nan 0.000 0.561 249 L N -0.479 120.777 121.223 0.055 0.000 2.275 249 L HA 0.108 4.448 4.340 0.000 0.000 0.215 249 L C 2.903 179.817 176.870 0.073 0.000 1.119 249 L CA 0.482 55.368 54.840 0.077 0.000 0.790 249 L CB -0.190 41.947 42.059 0.130 0.000 0.919 249 L HN 0.263 nan 8.230 nan 0.000 0.443 250 M N -0.987 118.657 119.600 0.073 0.000 2.288 250 M HA -0.059 4.421 4.480 0.000 0.000 0.266 250 M C 2.205 178.531 176.300 0.042 0.000 1.072 250 M CA 1.196 56.530 55.300 0.056 0.000 1.132 250 M CB -0.020 32.615 32.600 0.058 0.000 1.386 250 M HN 0.266 nan 8.290 nan 0.000 0.432 251 A N 0.115 122.959 122.820 0.041 0.000 2.209 251 A HA 0.040 4.360 4.320 0.000 0.000 0.212 251 A C 0.746 178.349 177.584 0.031 0.000 1.158 251 A CA 0.335 52.392 52.037 0.033 0.000 0.742 251 A CB -0.378 18.641 19.000 0.032 0.000 0.790 251 A HN 0.339 nan 8.150 nan 0.000 0.472 252 L N 0.823 122.068 121.223 0.035 0.000 2.397 252 L HA 0.381 4.721 4.340 0.000 0.000 0.271 252 L C 0.247 177.136 176.870 0.032 0.000 1.148 252 L CA -0.532 54.329 54.840 0.035 0.000 0.825 252 L CB 0.735 42.819 42.059 0.042 0.000 1.117 252 L HN 0.433 nan 8.230 nan 0.000 0.456 253 I N 1.770 122.358 120.570 0.029 0.000 2.713 253 I HA 0.478 4.648 4.170 0.000 0.000 0.300 253 I C -2.199 173.934 176.117 0.027 0.000 1.009 253 I CA -2.269 59.046 61.300 0.025 0.000 1.305 253 I CB 0.509 38.522 38.000 0.023 0.000 1.430 253 I HN 0.471 nan 8.210 nan 0.000 0.546 254 P HA 0.117 nan 4.420 nan 0.000 0.264 254 P C 0.703 178.018 177.300 0.025 0.000 1.193 254 P CA 1.035 64.148 63.100 0.021 0.000 0.763 254 P CB 0.689 32.397 31.700 0.014 0.000 0.810 255 G N 1.821 110.638 108.800 0.029 0.000 2.176 255 G HA2 -0.171 3.789 3.960 0.000 0.000 0.253 255 G HA3 -0.171 3.789 3.960 0.000 0.000 0.253 255 G C 0.680 175.609 174.900 0.048 0.000 0.979 255 G CA -0.150 44.971 45.100 0.035 0.000 0.641 255 G HN 0.875 nan 8.290 nan 0.000 0.530 256 G N -0.579 108.250 108.800 0.049 0.000 2.611 256 G HA2 0.526 4.487 3.960 0.000 0.000 0.273 256 G HA3 0.526 4.487 3.960 0.000 0.000 0.273 256 G C -0.194 174.759 174.900 0.089 0.000 1.305 256 G CA 0.028 45.164 45.100 0.058 0.000 1.010 256 G HN 0.479 nan 8.290 nan 0.000 0.509 257 E N -1.108 119.150 120.200 0.098 0.000 2.248 257 E HA 0.532 4.882 4.350 0.000 0.000 0.267 257 E C -0.808 175.862 176.600 0.117 0.000 0.877 257 E CA -0.841 55.659 56.400 0.167 0.000 0.759 257 E CB 2.260 32.076 29.700 0.193 0.000 1.182 257 E HN 0.552 nan 8.360 nan 0.000 0.418 258 A N 3.489 126.402 122.820 0.155 0.000 2.291 258 A HA 0.492 4.812 4.320 0.000 0.000 0.311 258 A C -0.590 177.054 177.584 0.100 0.000 1.224 258 A CA -0.883 51.197 52.037 0.072 0.000 0.821 258 A CB 0.659 19.685 19.000 0.043 0.000 1.172 258 A HN 0.437 nan 8.150 nan 0.000 0.494 259 R N 2.900 123.384 120.500 -0.027 0.000 2.295 259 R HA 0.522 4.862 4.340 0.000 0.000 0.324 259 R C -1.235 174.931 176.300 -0.224 0.000 0.968 259 R CA -0.214 55.833 56.100 -0.089 0.000 0.837 259 R CB 1.069 31.242 30.300 -0.211 0.000 1.133 259 R HN 0.664 nan 8.270 nan 0.000 0.450 260 I N 3.904 124.356 120.570 -0.196 0.000 2.389 260 I HA 0.161 4.331 4.170 0.000 0.000 0.288 260 I C 0.793 176.735 176.117 -0.293 0.000 0.999 260 I CA -0.455 60.682 61.300 -0.272 0.000 1.129 260 I CB 1.891 39.775 38.000 -0.193 0.000 1.288 260 I HN 0.426 nan 8.210 nan 0.000 0.444 261 L N 5.147 126.131 121.223 -0.398 0.000 2.577 261 L HA 0.508 4.848 4.340 0.000 0.000 0.225 261 L C 1.430 178.195 176.870 -0.176 0.000 1.053 261 L CA 0.517 55.188 54.840 -0.283 0.000 0.866 261 L CB 0.244 42.117 42.059 -0.311 0.000 1.132 261 L HN 0.613 nan 8.230 nan 0.000 0.486 262 G N 1.611 110.290 108.800 -0.202 0.000 2.287 262 G HA2 0.206 4.166 3.960 0.000 0.000 0.235 262 G HA3 0.206 4.166 3.960 0.000 0.000 0.235 262 G C -0.164 174.686 174.900 -0.084 0.000 1.258 262 G CA -0.141 44.897 45.100 -0.105 0.000 0.884 262 G HN 0.100 nan 8.290 nan 0.000 0.518 263 I N 4.329 124.871 120.570 -0.047 0.000 2.337 263 I HA 0.230 4.400 4.170 0.000 0.000 0.285 263 I C -1.971 174.133 176.117 -0.022 0.000 1.041 263 I CA -2.479 58.800 61.300 -0.034 0.000 1.199 263 I CB 0.970 38.958 38.000 -0.019 0.000 1.370 263 I HN 0.247 nan 8.210 nan 0.000 0.470 264 P HA 0.166 nan 4.420 nan 0.000 0.271 264 P C 0.997 178.298 177.300 0.001 0.000 1.216 264 P CA -0.140 62.946 63.100 -0.023 0.000 0.776 264 P CB 0.764 32.435 31.700 -0.049 0.000 0.881 265 S N 0.052 115.763 115.700 0.018 0.000 2.428 265 S HA -0.017 4.454 4.470 0.000 0.000 0.230 265 S C 0.416 175.029 174.600 0.021 0.000 1.014 265 S CA 0.726 58.944 58.200 0.031 0.000 0.957 265 S CB -0.269 62.959 63.200 0.047 0.000 0.784 265 S HN 0.414 nan 8.310 nan 0.000 0.499 266 D N 1.270 121.678 120.400 0.014 0.000 2.581 266 D HA 0.492 5.132 4.640 0.000 0.000 0.232 266 D C -2.980 173.324 176.300 0.005 0.000 1.143 266 D CA -1.582 52.424 54.000 0.011 0.000 0.881 266 D CB 1.358 42.169 40.800 0.018 0.000 1.500 266 D HN -0.006 nan 8.370 nan 0.000 0.458 267 P HA 0.096 nan 4.420 nan 0.000 0.269 267 P C -0.305 177.008 177.300 0.022 0.000 1.205 267 P CA 0.112 63.214 63.100 0.004 0.000 0.780 267 P CB 0.478 32.184 31.700 0.010 0.000 0.858 268 I N -1.938 118.648 120.570 0.028 0.000 2.910 268 I HA 0.604 4.775 4.170 0.000 0.000 0.310 268 I C -0.076 176.131 176.117 0.151 0.000 1.043 268 I CA -1.546 59.804 61.300 0.084 0.000 1.053 268 I CB 2.151 40.178 38.000 0.045 0.000 1.242 268 I HN 0.080 nan 8.210 nan 0.000 0.452 269 R N 2.696 123.328 120.500 0.220 0.000 2.216 269 R HA 0.395 4.736 4.340 0.000 0.000 0.332 269 R C -1.965 174.554 176.300 0.364 0.000 1.056 269 R CA -0.343 55.875 56.100 0.195 0.000 0.901 269 R CB 0.648 31.005 30.300 0.095 0.000 1.039 269 R HN 0.660 nan 8.270 nan 0.000 0.456 270 F N 4.147 124.160 119.950 0.105 0.000 2.499 270 F HA 0.207 4.734 4.527 0.000 0.000 0.333 270 F C -0.745 175.090 175.800 0.060 0.000 1.138 270 F CA -1.696 56.381 58.000 0.128 0.000 0.945 270 F CB 1.545 40.594 39.000 0.082 0.000 1.181 270 F HN 0.504 nan 8.300 nan 0.000 0.435 271 D N 6.150 126.352 120.400 -0.330 0.000 2.517 271 D HA 0.062 4.703 4.640 0.000 0.000 0.220 271 D C 1.317 177.211 176.300 -0.676 0.000 1.158 271 D CA 0.007 53.790 54.000 -0.361 0.000 0.992 271 D CB 0.205 40.872 40.800 -0.222 0.000 1.058 271 D HN 0.609 nan 8.370 nan 0.000 0.516 272 L N 3.810 124.621 121.223 -0.687 0.000 2.034 272 L HA -0.229 4.111 4.340 0.000 0.000 0.217 272 L C 2.065 178.732 176.870 -0.338 0.000 1.077 272 L CA 2.543 57.027 54.840 -0.593 0.000 0.769 272 L CB -0.723 41.233 42.059 -0.171 0.000 0.890 272 L HN 0.419 nan 8.230 nan 0.000 0.435 273 A N -1.220 121.470 122.820 -0.218 0.000 1.898 273 A HA -0.031 4.290 4.320 0.000 0.000 0.216 273 A C 2.292 179.796 177.584 -0.134 0.000 1.181 273 A CA 1.577 53.533 52.037 -0.136 0.000 0.620 273 A CB -1.377 17.565 19.000 -0.096 0.000 0.819 273 A HN 0.546 nan 8.150 nan 0.000 0.442 274 G N -0.777 107.924 108.800 -0.165 0.000 2.426 274 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 274 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 274 G C 1.326 176.156 174.900 -0.117 0.000 1.156 274 G CA 0.752 45.779 45.100 -0.123 0.000 0.802 274 G HN 0.634 nan 8.290 nan 0.000 0.534 275 E N -0.999 119.082 120.200 -0.198 0.000 2.452 275 E HA 0.255 4.605 4.350 0.000 0.000 0.197 275 E C 1.648 178.228 176.600 -0.034 0.000 1.022 275 E CA -0.038 56.301 56.400 -0.103 0.000 0.890 275 E CB 0.539 30.193 29.700 -0.077 0.000 0.918 275 E HN 0.360 nan 8.360 nan 0.000 0.496 276 L N -0.968 120.202 121.223 -0.088 0.000 2.775 276 L HA 0.089 4.429 4.340 0.000 0.000 0.175 276 L C 1.804 178.668 176.870 -0.010 0.000 1.110 276 L CA 0.372 55.221 54.840 0.015 0.000 0.862 276 L CB -0.082 42.040 42.059 0.104 0.000 1.381 276 L HN -0.153 nan 8.230 nan 0.000 0.499 277 V N 0.569 120.460 119.914 -0.038 0.000 2.214 277 V HA -0.359 3.762 4.120 0.000 0.000 0.245 277 V C 2.475 178.554 176.094 -0.025 0.000 1.047 277 V CA 2.821 65.103 62.300 -0.029 0.000 0.998 277 V CB -0.752 31.048 31.823 -0.039 0.000 0.633 277 V HN 0.451 nan 8.190 nan 0.000 0.446 278 M N -0.627 118.952 119.600 -0.035 0.000 2.346 278 M HA -0.119 4.361 4.480 0.000 0.000 0.263 278 M C 1.855 178.146 176.300 -0.015 0.000 1.064 278 M CA 1.526 56.811 55.300 -0.026 0.000 1.083 278 M CB -0.280 32.301 32.600 -0.033 0.000 1.399 278 M HN 0.233 nan 8.290 nan 0.000 0.435 279 R N -0.089 120.404 120.500 -0.012 0.000 2.393 279 R HA 0.215 4.555 4.340 0.000 0.000 0.244 279 R C 0.997 177.303 176.300 0.009 0.000 0.920 279 R CA 0.511 56.611 56.100 0.001 0.000 1.076 279 R CB 0.111 30.414 30.300 0.005 0.000 1.119 279 R HN 0.502 nan 8.270 nan 0.000 0.524 280 G N 2.198 111.001 108.800 0.005 0.000 2.258 280 G HA2 -0.255 3.705 3.960 0.000 0.000 0.274 280 G HA3 -0.255 3.705 3.960 0.000 0.000 0.274 280 G C 0.346 175.257 174.900 0.019 0.000 1.021 280 G CA 0.132 45.237 45.100 0.009 0.000 0.798 280 G HN 0.180 nan 8.290 nan 0.000 0.507 281 I N 0.506 121.091 120.570 0.025 0.000 2.779 281 I HA 0.334 4.505 4.170 0.000 0.000 0.285 281 I C 0.854 176.987 176.117 0.026 0.000 1.134 281 I CA 0.218 61.543 61.300 0.041 0.000 1.398 281 I CB 0.785 38.820 38.000 0.058 0.000 1.404 281 I HN 0.017 nan 8.210 nan 0.000 0.587 282 T N 4.602 119.178 114.554 0.035 0.000 2.809 282 T HA 0.626 4.977 4.350 0.000 0.000 0.284 282 T C -0.172 174.505 174.700 -0.038 0.000 0.992 282 T CA -0.515 61.550 62.100 -0.059 0.000 0.957 282 T CB 1.535 70.355 68.868 -0.080 0.000 0.942 282 T HN 0.716 nan 8.240 nan 0.000 0.439 283 A N 3.393 126.135 122.820 -0.129 0.000 2.271 283 A HA 0.768 5.088 4.320 0.000 0.000 0.317 283 A C -0.829 176.655 177.584 -0.166 0.000 1.245 283 A CA -0.562 51.442 52.037 -0.056 0.000 0.857 283 A CB 0.021 18.994 19.000 -0.046 0.000 1.175 283 A HN 0.734 nan 8.150 nan 0.000 0.512 284 F N 1.967 121.872 119.950 -0.075 0.000 2.385 284 F HA 0.481 5.008 4.527 0.000 0.000 0.360 284 F C 1.193 176.918 175.800 -0.124 0.000 1.122 284 F CA -0.385 57.566 58.000 -0.083 0.000 1.090 284 F CB 1.865 40.815 39.000 -0.083 0.000 1.150 284 F HN 0.636 nan 8.300 nan 0.000 0.472 285 G N 5.375 114.192 108.800 0.028 0.000 2.365 285 G HA2 0.444 4.404 3.960 0.000 0.000 0.293 285 G HA3 0.444 4.404 3.960 0.000 0.000 0.293 285 G C -0.400 174.475 174.900 -0.043 0.000 1.128 285 G CA -0.403 44.676 45.100 -0.034 0.000 0.971 285 G HN 0.396 nan 8.290 nan 0.000 0.422 286 I N 2.000 122.488 120.570 -0.137 0.000 2.315 286 I HA 0.516 4.687 4.170 0.000 0.000 0.291 286 I C 0.381 176.392 176.117 -0.176 0.000 1.006 286 I CA -1.236 59.892 61.300 -0.286 0.000 1.265 286 I CB 0.920 38.664 38.000 -0.426 0.000 1.387 286 I HN 0.482 nan 8.210 nan 0.000 0.475 287 A N 4.508 127.288 122.820 -0.066 0.000 2.359 287 A HA 0.789 5.109 4.320 0.000 0.000 0.303 287 A C 0.492 178.212 177.584 0.227 0.000 1.066 287 A CA 0.128 52.228 52.037 0.105 0.000 0.730 287 A CB 1.248 20.347 19.000 0.165 0.000 1.211 287 A HN 1.154 nan 8.150 nan 0.000 0.439 288 G N 2.068 110.955 108.800 0.145 0.000 2.582 288 G HA2 -0.203 3.757 3.960 0.000 0.000 0.288 288 G HA3 -0.203 3.757 3.960 0.000 0.000 0.288 288 G C -0.084 174.867 174.900 0.086 0.000 1.247 288 G CA 0.584 45.692 45.100 0.013 0.000 0.972 288 G HN 1.096 nan 8.290 nan 0.000 0.557 289 R N 0.017 120.473 120.500 -0.074 0.000 2.513 289 R HA 0.437 4.777 4.340 0.000 0.000 0.301 289 R C 0.219 176.321 176.300 -0.330 0.000 0.968 289 R CA -0.921 55.049 56.100 -0.217 0.000 0.872 289 R CB 1.517 31.637 30.300 -0.300 0.000 1.177 289 R HN 0.521 nan 8.270 nan 0.000 0.444 290 R N 2.921 122.978 120.500 -0.739 0.000 2.480 290 R HA -0.001 4.340 4.340 0.000 0.000 0.303 290 R C -0.011 176.143 176.300 -0.243 0.000 0.985 290 R CA 0.179 55.948 56.100 -0.551 0.000 1.051 290 R CB 0.289 30.209 30.300 -0.635 0.000 0.935 290 R HN 0.458 nan 8.270 nan 0.000 0.410 291 L N 5.514 126.612 121.223 -0.209 0.000 2.565 291 L HA -0.117 4.223 4.340 0.000 0.000 0.275 291 L C 0.532 177.096 176.870 -0.508 0.000 1.137 291 L CA 0.753 55.206 54.840 -0.644 0.000 0.915 291 L CB -0.362 41.076 42.059 -1.034 0.000 1.232 291 L HN 0.897 nan 8.230 nan 0.000 0.473 292 W N -0.476 120.936 121.300 0.186 0.000 0.477 292 W HA -0.368 4.292 4.660 0.000 0.000 0.216 292 W C 1.953 178.562 176.519 0.150 0.000 0.920 292 W CA 0.393 57.868 57.345 0.217 0.000 0.332 292 W CB -1.085 28.503 29.460 0.214 0.000 1.914 292 W HN 0.526 nan 8.180 nan 0.000 1.143 293 Q N 0.391 120.343 119.800 0.253 0.000 2.084 293 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 293 Q C 1.582 177.603 176.000 0.036 0.000 0.978 293 Q CA 2.204 58.080 55.803 0.122 0.000 0.844 293 Q CB -1.121 27.636 28.738 0.032 0.000 0.898 293 Q HN 0.455 nan 8.270 nan 0.000 0.426 294 T N 0.424 114.940 114.554 -0.063 0.000 2.777 294 T HA -0.115 4.236 4.350 0.000 0.000 0.266 294 T C 1.389 175.957 174.700 -0.221 0.000 1.040 294 T CA 1.079 63.059 62.100 -0.200 0.000 1.141 294 T CB -0.339 68.295 68.868 -0.390 0.000 0.868 294 T HN 0.374 nan 8.240 nan 0.000 0.444 295 W N 1.297 122.445 121.300 -0.254 0.000 2.363 295 W HA 0.067 4.727 4.660 0.000 0.000 0.296 295 W C 2.404 178.592 176.519 -0.551 0.000 1.212 295 W CA 0.590 57.595 57.345 -0.567 0.000 1.260 295 W CB -0.526 28.367 29.460 -0.943 0.000 1.131 295 W HN 0.225 nan 8.180 nan 0.000 0.530 296 M N -0.326 119.286 119.600 0.020 0.000 2.067 296 M HA -0.278 4.202 4.480 0.000 0.000 0.260 296 M C 2.157 178.496 176.300 0.065 0.000 1.069 296 M CA 1.846 57.251 55.300 0.175 0.000 1.117 296 M CB -0.856 31.896 32.600 0.254 0.000 1.334 296 M HN 0.018 nan 8.290 nan 0.000 0.407 297 Q N -0.154 119.663 119.800 0.029 0.000 2.030 297 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 297 Q C 2.210 178.239 176.000 0.048 0.000 0.986 297 Q CA 1.668 57.493 55.803 0.037 0.000 0.843 297 Q CB -0.598 28.189 28.738 0.081 0.000 0.904 297 Q HN 0.698 nan 8.270 nan 0.000 0.420 298 G N 0.567 109.346 108.800 -0.035 0.000 2.421 298 G HA2 -0.298 3.663 3.960 0.000 0.000 0.216 298 G HA3 -0.298 3.663 3.960 0.000 0.000 0.216 298 G C 1.601 176.540 174.900 0.065 0.000 1.171 298 G CA 1.520 46.660 45.100 0.066 0.000 0.775 298 G HN 0.512 nan 8.290 nan 0.000 0.543 299 T N -0.667 113.771 114.554 -0.193 0.000 2.915 299 T HA 0.243 4.593 4.350 0.000 0.000 0.269 299 T C 2.530 176.849 174.700 -0.634 0.000 1.071 299 T CA 1.556 63.309 62.100 -0.580 0.000 1.132 299 T CB -0.254 68.227 68.868 -0.645 0.000 0.878 299 T HN 0.334 nan 8.240 nan 0.000 0.479 300 A N 1.971 124.672 122.820 -0.198 0.000 1.877 300 A HA 0.129 4.449 4.320 0.000 0.000 0.216 300 A C 2.425 180.012 177.584 0.005 0.000 1.186 300 A CA 1.408 53.428 52.037 -0.028 0.000 0.620 300 A CB -0.954 18.073 19.000 0.045 0.000 0.822 300 A HN 0.535 nan 8.150 nan 0.000 0.443 301 L N -0.594 120.647 121.223 0.030 0.000 2.046 301 L HA -0.167 4.173 4.340 0.000 0.000 0.208 301 L C 2.521 179.397 176.870 0.011 0.000 1.077 301 L CA 1.113 55.995 54.840 0.070 0.000 0.747 301 L CB -0.560 41.604 42.059 0.174 0.000 0.896 301 L HN 0.261 nan 8.230 nan 0.000 0.432 302 V N -1.354 118.512 119.914 -0.080 0.000 2.283 302 V HA -0.268 3.853 4.120 0.000 0.000 0.243 302 V C 2.338 178.482 176.094 0.083 0.000 1.039 302 V CA 1.467 63.702 62.300 -0.109 0.000 1.016 302 V CB -0.680 30.996 31.823 -0.245 0.000 0.650 302 V HN 0.247 nan 8.190 nan 0.000 0.449 303 Y N 1.627 121.941 120.300 0.025 0.000 2.165 303 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 303 Y C 2.878 178.789 175.900 0.019 0.000 1.155 303 Y CA 1.358 59.476 58.100 0.030 0.000 1.164 303 Y CB -1.377 37.123 38.460 0.066 0.000 0.978 303 Y HN 0.487 nan 8.280 nan 0.000 0.513 304 S N -1.599 114.214 115.700 0.188 0.000 2.558 304 S HA 0.277 4.748 4.470 0.000 0.000 0.217 304 S C 1.882 176.524 174.600 0.070 0.000 0.975 304 S CA 0.486 58.752 58.200 0.110 0.000 0.912 304 S CB -0.228 63.028 63.200 0.094 0.000 0.776 304 S HN 0.619 nan 8.310 nan 0.000 0.526 305 G N 1.779 110.615 108.800 0.061 0.000 2.157 305 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 305 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 305 G C 1.011 175.932 174.900 0.035 0.000 0.979 305 G CA 0.234 45.356 45.100 0.036 0.000 0.650 305 G HN 0.366 nan 8.290 nan 0.000 0.529 306 R N -0.249 120.277 120.500 0.043 0.000 2.127 306 R HA 0.047 4.387 4.340 0.000 0.000 0.238 306 R C 1.561 177.889 176.300 0.046 0.000 1.134 306 R CA 1.842 57.972 56.100 0.051 0.000 0.975 306 R CB -0.808 29.531 30.300 0.064 0.000 0.865 306 R HN 1.254 nan 8.270 nan 0.000 0.447 307 V N -1.852 118.074 119.914 0.020 0.000 2.962 307 V HA 0.564 4.684 4.120 0.000 0.000 0.313 307 V C -1.335 174.722 176.094 -0.062 0.000 1.099 307 V CA -1.368 60.923 62.300 -0.016 0.000 0.971 307 V CB 2.783 34.594 31.823 -0.019 0.000 1.028 307 V HN -0.037 nan 8.190 nan 0.000 0.430 308 D N 1.976 122.334 120.400 -0.070 0.000 2.476 308 D HA 0.458 5.099 4.640 0.000 0.000 0.251 308 D C 0.528 176.764 176.300 -0.107 0.000 1.291 308 D CA -0.470 53.487 54.000 -0.071 0.000 0.939 308 D CB 1.562 42.361 40.800 -0.001 0.000 1.221 308 D HN 0.553 nan 8.370 nan 0.000 0.567 309 L N 2.117 123.232 121.223 -0.180 0.000 2.395 309 L HA -0.001 4.339 4.340 0.000 0.000 0.218 309 L C 2.125 178.942 176.870 -0.090 0.000 1.130 309 L CA 0.135 54.864 54.840 -0.185 0.000 0.826 309 L CB -0.371 41.511 42.059 -0.294 0.000 0.941 309 L HN 0.335 nan 8.230 nan 0.000 0.451 310 S N 0.910 116.578 115.700 -0.053 0.000 2.393 310 S HA -0.156 4.314 4.470 0.000 0.000 0.234 310 S C -0.344 174.267 174.600 0.018 0.000 1.064 310 S CA 2.128 60.320 58.200 -0.014 0.000 1.088 310 S CB -1.240 61.959 63.200 -0.001 0.000 0.939 310 S HN 0.420 nan 8.310 nan 0.000 0.448 311 P HA -0.020 nan 4.420 nan 0.000 0.228 311 P C 1.024 178.410 177.300 0.142 0.000 1.151 311 P CA 0.832 64.001 63.100 0.115 0.000 0.770 311 P CB -0.199 31.600 31.700 0.165 0.000 0.786 312 L N -1.215 120.028 121.223 0.034 0.000 2.341 312 L HA 0.053 4.394 4.340 0.000 0.000 0.214 312 L C 1.337 178.175 176.870 -0.054 0.000 1.115 312 L CA 0.215 55.021 54.840 -0.056 0.000 0.820 312 L CB -0.487 41.505 42.059 -0.111 0.000 0.944 312 L HN -0.089 nan 8.230 nan 0.000 0.452 313 L N 1.290 122.506 121.223 -0.011 0.000 2.448 313 L HA 0.033 4.373 4.340 0.000 0.000 0.278 313 L C 1.640 178.518 176.870 0.013 0.000 1.201 313 L CA -0.216 54.625 54.840 0.001 0.000 1.036 313 L CB 0.070 42.132 42.059 0.005 0.000 1.325 313 L HN 0.200 nan 8.230 nan 0.000 0.441 314 T N -2.405 112.162 114.554 0.022 0.000 3.014 314 T HA 0.013 4.363 4.350 0.000 0.000 0.263 314 T C 0.548 175.035 174.700 -0.354 0.000 1.078 314 T CA 0.550 62.612 62.100 -0.063 0.000 1.135 314 T CB -0.051 68.858 68.868 0.069 0.000 0.895 314 T HN 0.494 nan 8.240 nan 0.000 0.480 315 H N -0.206 118.874 119.070 0.017 0.000 2.961 315 H HA 0.774 5.330 4.556 0.000 0.000 0.371 315 H C -0.787 174.533 175.328 -0.015 0.000 1.190 315 H CA -0.981 55.067 56.048 0.000 0.000 1.138 315 H CB 1.508 31.258 29.762 -0.020 0.000 1.816 315 H HN 0.084 nan 8.280 nan 0.000 0.551 316 R N 1.666 122.230 120.500 0.107 0.000 2.621 316 R HA 0.728 5.068 4.340 0.000 0.000 0.284 316 R C -1.483 174.838 176.300 0.034 0.000 0.998 316 R CA -0.758 55.372 56.100 0.050 0.000 0.895 316 R CB 2.120 32.440 30.300 0.033 0.000 1.195 316 R HN 0.400 nan 8.270 nan 0.000 0.450 317 L N 2.753 123.980 121.223 0.006 0.000 2.556 317 L HA 0.482 4.822 4.340 0.000 0.000 0.257 317 L C -2.496 174.362 176.870 -0.019 0.000 0.955 317 L CA -2.175 52.660 54.840 -0.009 0.000 0.850 317 L CB 3.280 45.322 42.059 -0.027 0.000 1.398 317 L HN 0.432 nan 8.230 nan 0.000 0.412 318 P HA 0.013 nan 4.420 nan 0.000 0.272 318 P C 0.529 177.823 177.300 -0.011 0.000 1.223 318 P CA -0.404 62.689 63.100 -0.011 0.000 0.784 318 P CB 1.255 32.953 31.700 -0.003 0.000 0.923 319 L N 3.444 124.659 121.223 -0.013 0.000 2.127 319 L HA -0.200 4.140 4.340 0.000 0.000 0.211 319 L C 2.388 179.308 176.870 0.083 0.000 1.089 319 L CA 2.539 57.373 54.840 -0.009 0.000 0.757 319 L CB -1.605 40.435 42.059 -0.031 0.000 0.899 319 L HN 0.481 nan 8.230 nan 0.000 0.434 320 S N -1.052 114.689 115.700 0.069 0.000 2.465 320 S HA -0.163 4.308 4.470 0.000 0.000 0.241 320 S C 1.717 176.370 174.600 0.089 0.000 1.000 320 S CA 0.771 59.035 58.200 0.106 0.000 0.964 320 S CB -0.562 62.669 63.200 0.052 0.000 0.763 320 S HN 0.577 nan 8.310 nan 0.000 0.512 321 R N 0.473 120.988 120.500 0.025 0.000 2.694 321 R HA 0.213 4.553 4.340 0.000 0.000 0.334 321 R C 0.888 177.105 176.300 -0.138 0.000 1.143 321 R CA -0.063 55.987 56.100 -0.084 0.000 1.073 321 R CB -0.131 30.130 30.300 -0.065 0.000 1.366 321 R HN 0.779 nan 8.270 nan 0.000 0.577 322 Y N -0.611 119.652 120.300 -0.062 0.000 2.207 322 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 322 Y C 2.062 177.958 175.900 -0.006 0.000 1.156 322 Y CA 0.871 58.953 58.100 -0.029 0.000 1.182 322 Y CB -0.358 38.071 38.460 -0.052 0.000 0.979 322 Y HN -0.092 nan 8.280 nan 0.000 0.521 323 R N 0.569 120.389 120.500 -1.134 0.000 2.094 323 R HA -0.254 4.086 4.340 0.000 0.000 0.239 323 R C 2.449 178.579 176.300 -0.284 0.000 1.137 323 R CA 2.184 57.886 56.100 -0.663 0.000 0.943 323 R CB -0.433 29.525 30.300 -0.570 0.000 0.850 323 R HN 0.639 nan 8.270 nan 0.000 0.433 324 E N -0.305 119.752 120.200 -0.239 0.000 2.058 324 E HA -0.233 4.117 4.350 0.000 0.000 0.194 324 E C 1.854 178.356 176.600 -0.163 0.000 0.997 324 E CA 1.337 57.647 56.400 -0.149 0.000 0.801 324 E CB -0.092 29.534 29.700 -0.123 0.000 0.746 324 E HN 0.427 nan 8.360 nan 0.000 0.450 325 A N 0.383 123.103 122.820 -0.167 0.000 1.883 325 A HA -0.196 4.125 4.320 0.000 0.000 0.217 325 A C 1.945 179.341 177.584 -0.313 0.000 1.186 325 A CA 1.610 53.513 52.037 -0.224 0.000 0.624 325 A CB -1.005 17.871 19.000 -0.208 0.000 0.822 325 A HN 0.358 nan 8.150 nan 0.000 0.444 326 F N 0.343 120.002 119.950 -0.485 0.000 2.171 326 F HA -0.002 4.525 4.527 0.000 0.000 0.300 326 F C 2.650 178.178 175.800 -0.453 0.000 1.090 326 F CA 0.942 58.545 58.000 -0.660 0.000 1.293 326 F CB -0.944 37.134 39.000 -1.537 0.000 1.013 326 F HN 0.277 nan 8.300 nan 0.000 0.486 327 G N 0.221 108.925 108.800 -0.160 0.000 2.440 327 G HA2 -0.222 3.739 3.960 0.000 0.000 0.218 327 G HA3 -0.222 3.739 3.960 0.000 0.000 0.218 327 G C 1.807 176.674 174.900 -0.056 0.000 1.154 327 G CA 0.915 46.020 45.100 0.009 0.000 0.767 327 G HN 0.300 nan 8.290 nan 0.000 0.552 328 L N -0.546 120.580 121.223 -0.160 0.000 1.989 328 L HA -0.091 4.249 4.340 0.000 0.000 0.211 328 L C 2.748 179.503 176.870 -0.191 0.000 1.071 328 L CA 0.792 55.494 54.840 -0.230 0.000 0.749 328 L CB -0.522 41.286 42.059 -0.419 0.000 0.890 328 L HN 0.209 nan 8.230 nan 0.000 0.431 329 L N 0.087 121.186 121.223 -0.208 0.000 2.042 329 L HA -0.192 4.149 4.340 0.000 0.000 0.210 329 L C 2.648 179.481 176.870 -0.063 0.000 1.076 329 L CA 2.019 56.766 54.840 -0.155 0.000 0.749 329 L CB -0.814 41.113 42.059 -0.220 0.000 0.893 329 L HN 0.200 nan 8.230 nan 0.000 0.432 330 A N -1.154 121.665 122.820 -0.002 0.000 1.940 330 A HA -0.249 4.071 4.320 0.000 0.000 0.219 330 A C 2.469 180.080 177.584 0.046 0.000 1.176 330 A CA 2.126 54.218 52.037 0.092 0.000 0.631 330 A CB -1.059 18.084 19.000 0.238 0.000 0.814 330 A HN 0.648 nan 8.150 nan 0.000 0.446 331 S N -1.752 113.949 115.700 0.001 0.000 2.453 331 S HA 0.282 4.752 4.470 0.000 0.000 0.231 331 S C 1.622 176.203 174.600 -0.032 0.000 1.005 331 S CA 1.291 59.479 58.200 -0.020 0.000 0.949 331 S CB -0.584 62.580 63.200 -0.060 0.000 0.774 331 S HN 2.013 nan 8.310 nan 0.000 0.510 332 G N -0.333 108.446 108.800 -0.035 0.000 2.162 332 G HA2 -0.236 3.725 3.960 0.000 0.000 0.260 332 G HA3 -0.236 3.725 3.960 0.000 0.000 0.260 332 G C 0.505 175.394 174.900 -0.018 0.000 0.976 332 G CA 0.639 45.737 45.100 -0.003 0.000 0.655 332 G HN 1.357 nan 8.290 nan 0.000 0.533 333 Q N -1.160 118.535 119.800 -0.175 0.000 2.375 333 Q HA 0.879 5.219 4.340 0.000 0.000 0.316 333 Q C 0.491 176.262 176.000 -0.381 0.000 0.927 333 Q CA 1.208 56.675 55.803 -0.560 0.000 1.029 333 Q CB 0.232 28.683 28.738 -0.478 0.000 1.202 333 Q HN 2.452 nan 8.270 nan 0.000 0.431 334 A N -1.179 121.675 122.820 0.057 0.000 2.608 334 A HA 0.776 5.097 4.320 0.000 0.000 0.292 334 A C -0.059 177.605 177.584 0.133 0.000 1.066 334 A CA 0.177 52.349 52.037 0.225 0.000 0.676 334 A CB 0.923 19.861 19.000 -0.104 0.000 1.277 334 A HN 0.468 nan 8.150 nan 0.000 0.413 335 V N 0.387 120.317 119.914 0.027 0.000 3.608 335 V HA 0.335 4.455 4.120 0.000 0.000 0.203 335 V C 0.052 176.085 176.094 -0.101 0.000 1.154 335 V CA 0.377 62.576 62.300 -0.168 0.000 1.386 335 V CB -0.223 31.322 31.823 -0.463 0.000 1.486 335 V HN 0.674 nan 8.190 nan 0.000 0.491 336 K N 1.919 122.269 120.400 -0.082 0.000 2.281 336 K HA 0.532 4.853 4.320 0.000 0.000 0.272 336 K C -1.038 175.561 176.600 -0.002 0.000 1.048 336 K CA -0.181 56.074 56.287 -0.055 0.000 0.898 336 K CB 1.378 33.841 32.500 -0.061 0.000 1.128 336 K HN 0.140 nan 8.250 nan 0.000 0.460 337 V N 5.096 124.989 119.914 -0.035 0.000 2.407 337 V HA 0.305 4.425 4.120 0.000 0.000 0.278 337 V C 0.411 176.480 176.094 -0.042 0.000 1.037 337 V CA -0.773 61.508 62.300 -0.030 0.000 0.900 337 V CB 1.130 32.866 31.823 -0.146 0.000 0.983 337 V HN 0.491 nan 8.190 nan 0.000 0.459 338 I N 6.195 126.763 120.570 -0.004 0.000 2.353 338 I HA 0.413 4.583 4.170 0.000 0.000 0.293 338 I C -0.064 176.040 176.117 -0.022 0.000 0.992 338 I CA -0.260 61.042 61.300 0.003 0.000 1.268 338 I CB 1.482 39.500 38.000 0.030 0.000 1.387 338 I HN 0.397 nan 8.210 nan 0.000 0.478 339 L N 5.160 126.364 121.223 -0.033 0.000 2.317 339 L HA 0.362 4.702 4.340 0.000 0.000 0.281 339 L C -0.279 176.577 176.870 -0.024 0.000 1.024 339 L CA -0.643 54.157 54.840 -0.067 0.000 0.810 339 L CB 1.774 43.724 42.059 -0.181 0.000 1.240 339 L HN 0.484 nan 8.230 nan 0.000 0.427 340 D N 4.874 125.257 120.400 -0.028 0.000 2.427 340 D HA 0.241 4.881 4.640 0.000 0.000 0.226 340 D C -1.658 174.621 176.300 -0.034 0.000 1.076 340 D CA -2.168 51.817 54.000 -0.025 0.000 0.849 340 D CB 1.708 42.497 40.800 -0.019 0.000 1.052 340 D HN 0.166 nan 8.370 nan 0.000 0.515 341 P HA -0.109 nan 4.420 nan 0.000 0.226 341 P C 0.637 177.911 177.300 -0.044 0.000 1.153 341 P CA 0.688 63.762 63.100 -0.043 0.000 0.777 341 P CB 0.400 32.064 31.700 -0.060 0.000 0.794 342 K N -0.655 119.713 120.400 -0.053 0.000 2.432 342 K HA 0.179 4.499 4.320 0.000 0.000 0.196 342 K C 1.244 177.834 176.600 -0.017 0.000 1.038 342 K CA 0.311 56.573 56.287 -0.041 0.000 0.986 342 K CB 0.117 32.585 32.500 -0.054 0.000 0.782 342 K HN 0.148 nan 8.250 nan 0.000 0.485 343 A N 0.000 122.812 122.820 -0.013 0.000 2.254 343 A HA 0.000 4.320 4.320 0.000 0.000 0.244 343 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 343 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486