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 3h26_1_B DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLVPXX XXMKWDYDLR CGEYTLNLNE KTLIMGILNV TPXXXXDGGS DATA SEQUENCE YNEVDAAVRH AKEMRDEGAH IIDIGGEXXX XXXXXVSVEE EIKRVVPMIQ DATA SEQUENCE AVSKEVKLPI SIDTYKAEVA KQAIEAGAHI INDIWGAKAE PKIAEVAAHY DATA SEQUENCE DVPIILMHNR DNMNYRNLMA DMIADLYDSI KIAKDAGVRD ENIILDPGIG DATA SEQUENCE FAKTPEQNLE AMRNLEQLNV LGYPVLLGTS RKSFIGHVLD LPVEERLEGT DATA SEQUENCE GATVCLGIEK GCEFVRVHDV KEMSRMAKMM DAMIGK 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.257 175.328 -0.119 0.000 0.993 -11 H CA 0.000 55.984 56.048 -0.107 0.000 1.023 -11 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 -10 H N 0.523 119.652 119.070 0.099 0.000 2.563 -10 H HA 0.128 4.684 4.556 -0.000 0.000 0.264 -10 H C 0.735 176.093 175.328 0.050 0.000 0.957 -10 H CA 1.023 57.100 56.048 0.049 0.000 1.173 -10 H CB 0.738 30.510 29.762 0.018 0.000 1.420 -10 H HN 0.586 nan 8.280 nan 0.000 0.551 -9 S N -1.416 114.375 115.700 0.152 0.000 2.688 -9 S HA 0.297 4.767 4.470 -0.000 0.000 0.275 -9 S C 0.889 175.533 174.600 0.073 0.000 1.175 -9 S CA -0.093 58.180 58.200 0.121 0.000 0.818 -9 S CB 1.661 64.933 63.200 0.121 0.000 1.157 -9 S HN 0.086 nan 8.310 nan 0.000 0.482 -8 S N -0.567 115.185 115.700 0.088 0.000 2.514 -8 S HA 0.623 5.093 4.470 -0.000 0.000 0.223 -8 S C 1.375 176.010 174.600 0.057 0.000 1.046 -8 S CA 0.974 59.189 58.200 0.026 0.000 0.914 -8 S CB -0.392 62.817 63.200 0.016 0.000 0.807 -8 S HN 2.397 nan 8.310 nan 0.000 0.497 -7 G N 1.697 110.626 108.800 0.214 0.000 2.785 -7 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 -7 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 -7 G C -0.799 174.221 174.900 0.200 0.000 1.251 -7 G CA -0.368 44.975 45.100 0.406 0.000 1.129 -7 G HN 0.493 nan 8.290 nan 0.000 0.573 -6 L N 1.112 122.191 121.223 -0.240 0.000 2.367 -6 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 -6 L C -0.129 176.564 176.870 -0.295 0.000 1.129 -6 L CA -0.364 54.104 54.840 -0.620 0.000 0.839 -6 L CB 1.114 42.678 42.059 -0.824 0.000 1.133 -6 L HN 0.473 nan 8.230 nan 0.000 0.453 -5 V N 5.432 125.190 119.914 -0.259 0.000 2.851 -5 V HA 0.342 4.462 4.120 -0.000 0.000 0.307 -5 V C -2.021 173.996 176.094 -0.128 0.000 1.129 -5 V CA -1.409 60.807 62.300 -0.140 0.000 0.932 -5 V CB 2.361 34.146 31.823 -0.064 0.000 1.024 -5 V HN 0.618 nan 8.190 nan 0.000 0.426 2 K N 1.544 121.825 120.400 -0.198 0.000 2.426 2 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 2 K C -1.262 175.201 176.600 -0.229 0.000 0.941 2 K CA -0.583 55.603 56.287 -0.168 0.000 0.808 2 K CB 1.478 33.940 32.500 -0.063 0.000 1.265 2 K HN 0.595 nan 8.250 nan 0.000 0.432 3 W N 2.280 123.519 121.300 -0.102 0.000 2.210 3 W HA 0.159 4.819 4.660 -0.000 0.000 0.330 3 W C 0.915 177.374 176.519 -0.100 0.000 1.334 3 W CA 0.277 57.535 57.345 -0.144 0.000 1.227 3 W CB 1.051 30.317 29.460 -0.323 0.000 1.178 3 W HN 0.898 nan 8.180 nan 0.000 0.560 4 D N 1.805 122.352 120.400 0.245 0.000 2.388 4 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 4 D C -0.571 175.900 176.300 0.285 0.000 1.133 4 D CA -0.206 53.916 54.000 0.203 0.000 0.831 4 D CB -0.700 40.198 40.800 0.164 0.000 0.962 4 D HN 0.394 nan 8.370 nan 0.000 0.502 5 Y N -1.961 118.436 120.300 0.161 0.000 2.588 5 Y HA 0.627 5.177 4.550 -0.000 0.000 0.343 5 Y C -1.056 174.886 175.900 0.071 0.000 1.065 5 Y CA -1.431 56.729 58.100 0.100 0.000 1.038 5 Y CB 0.997 39.516 38.460 0.099 0.000 1.297 5 Y HN -0.355 nan 8.280 nan 0.000 0.467 6 D N 1.808 122.259 120.400 0.085 0.000 2.332 6 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 6 D C -0.804 175.556 176.300 0.101 0.000 1.050 6 D CA -0.451 53.540 54.000 -0.016 0.000 0.970 6 D CB 2.074 42.888 40.800 0.022 0.000 1.141 6 D HN 0.580 nan 8.370 nan 0.000 0.485 7 L N 1.900 123.142 121.223 0.031 0.000 2.312 7 L HA 0.187 4.527 4.340 -0.000 0.000 0.287 7 L C 0.133 177.071 176.870 0.114 0.000 1.091 7 L CA -0.064 54.846 54.840 0.118 0.000 0.846 7 L CB -0.313 41.810 42.059 0.108 0.000 1.219 7 L HN 0.157 nan 8.230 nan 0.000 0.439 8 R N 3.418 123.995 120.500 0.129 0.000 2.267 8 R HA 0.217 4.557 4.340 -0.000 0.000 0.319 8 R C -0.411 175.961 176.300 0.118 0.000 1.067 8 R CA -0.152 56.012 56.100 0.106 0.000 0.936 8 R CB 0.543 30.894 30.300 0.084 0.000 1.006 8 R HN 0.585 nan 8.270 nan 0.000 0.452 9 C N 4.089 123.476 119.300 0.145 0.000 3.414 9 C HA 0.451 4.911 4.460 -0.000 0.000 0.208 9 C C 1.160 176.322 174.990 0.287 0.000 1.422 9 C CA -0.411 58.732 59.018 0.208 0.000 1.437 9 C CB -0.397 27.461 27.740 0.198 0.000 1.850 9 C HN 1.193 nan 8.230 nan 0.000 0.481 10 G N 2.996 111.907 108.800 0.185 0.000 2.574 10 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 10 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 10 G C 1.090 176.012 174.900 0.037 0.000 1.166 10 G CA 0.810 45.990 45.100 0.133 0.000 0.971 10 G HN 0.719 nan 8.290 nan 0.000 0.542 11 E N 0.508 120.663 120.200 -0.074 0.000 2.482 11 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 11 E C 0.203 176.565 176.600 -0.398 0.000 1.047 11 E CA 0.459 56.687 56.400 -0.287 0.000 0.869 11 E CB -0.011 29.433 29.700 -0.426 0.000 0.836 11 E HN 0.625 nan 8.360 nan 0.000 0.520 12 Y N 0.592 120.916 120.300 0.041 0.000 2.420 12 Y HA 0.428 4.978 4.550 0.000 0.000 0.334 12 Y C 0.037 175.944 175.900 0.012 0.000 1.094 12 Y CA -0.881 57.219 58.100 -0.001 0.000 1.126 12 Y CB 2.208 40.628 38.460 -0.068 0.000 1.217 12 Y HN -0.273 nan 8.280 nan 0.000 0.462 13 T N 4.156 118.803 114.554 0.155 0.000 2.879 13 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 13 T C -0.847 173.888 174.700 0.059 0.000 0.993 13 T CA -0.689 61.465 62.100 0.090 0.000 0.975 13 T CB 0.549 69.448 68.868 0.053 0.000 0.981 13 T HN 0.385 nan 8.240 nan 0.000 0.439 14 L N 3.863 125.110 121.223 0.040 0.000 2.280 14 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 14 L C 0.480 177.306 176.870 -0.073 0.000 1.023 14 L CA -0.894 53.938 54.840 -0.013 0.000 0.819 14 L CB 0.900 42.976 42.059 0.028 0.000 1.212 14 L HN 0.519 nan 8.230 nan 0.000 0.420 15 N N 3.722 122.358 118.700 -0.105 0.000 2.458 15 N HA 0.167 4.907 4.740 -0.000 0.000 0.270 15 N C 0.385 175.779 175.510 -0.194 0.000 1.102 15 N CA -0.090 52.886 53.050 -0.125 0.000 0.967 15 N CB 1.504 39.938 38.487 -0.089 0.000 1.078 15 N HN 0.605 nan 8.380 nan 0.000 0.471 16 L N 2.922 124.017 121.223 -0.213 0.000 2.592 16 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 16 L C 1.176 178.001 176.870 -0.076 0.000 1.127 16 L CA 0.064 54.740 54.840 -0.273 0.000 0.884 16 L CB -0.019 41.740 42.059 -0.500 0.000 1.065 16 L HN 0.492 nan 8.230 nan 0.000 0.457 17 N N -0.157 118.516 118.700 -0.045 0.000 2.332 17 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 17 N C 1.500 176.988 175.510 -0.038 0.000 1.117 17 N CA 0.499 53.549 53.050 0.001 0.000 0.883 17 N CB 0.511 39.007 38.487 0.016 0.000 1.089 17 N HN 0.463 nan 8.380 nan 0.000 0.480 18 E N 1.289 121.448 120.200 -0.068 0.000 2.112 18 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 18 E C 0.391 176.947 176.600 -0.074 0.000 0.979 18 E CA 0.856 57.217 56.400 -0.065 0.000 0.814 18 E CB 0.046 29.703 29.700 -0.071 0.000 0.762 18 E HN 0.254 nan 8.360 nan 0.000 0.460 19 K N -0.393 119.938 120.400 -0.116 0.000 2.579 19 K HA 0.348 4.668 4.320 -0.000 0.000 0.284 19 K C -1.206 175.305 176.600 -0.148 0.000 0.990 19 K CA -0.884 55.337 56.287 -0.109 0.000 0.880 19 K CB 1.317 33.757 32.500 -0.101 0.000 1.488 19 K HN -0.238 nan 8.250 nan 0.000 0.425 20 T N 2.180 116.679 114.554 -0.092 0.000 2.817 20 T HA 0.178 4.528 4.350 -0.000 0.000 0.295 20 T C 0.192 174.841 174.700 -0.085 0.000 0.958 20 T CA -0.288 61.753 62.100 -0.099 0.000 1.157 20 T CB -0.135 68.719 68.868 -0.023 0.000 0.898 20 T HN 0.272 nan 8.240 nan 0.000 0.536 21 L N 4.421 125.535 121.223 -0.183 0.000 2.331 21 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 21 L C 0.145 177.146 176.870 0.218 0.000 1.106 21 L CA -0.761 54.059 54.840 -0.034 0.000 0.824 21 L CB 0.471 42.412 42.059 -0.198 0.000 1.142 21 L HN 0.415 nan 8.230 nan 0.000 0.443 22 I N 4.502 125.321 120.570 0.414 0.000 2.321 22 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 22 I C 0.068 176.252 176.117 0.113 0.000 0.998 22 I CA -0.254 61.149 61.300 0.171 0.000 1.227 22 I CB 1.265 39.277 38.000 0.019 0.000 1.368 22 I HN 0.695 nan 8.210 nan 0.000 0.466 23 M N 5.819 125.474 119.600 0.091 0.000 2.061 23 M HA 0.499 4.979 4.480 -0.000 0.000 0.346 23 M C 0.149 176.431 176.300 -0.031 0.000 1.112 23 M CA -0.382 54.934 55.300 0.028 0.000 1.021 23 M CB 0.932 33.546 32.600 0.024 0.000 1.530 23 M HN 0.704 nan 8.290 nan 0.000 0.437 24 G N 6.020 114.778 108.800 -0.069 0.000 2.339 24 G HA2 0.471 4.431 3.960 -0.000 0.000 0.287 24 G HA3 0.471 4.431 3.960 -0.000 0.000 0.287 24 G C -0.394 174.445 174.900 -0.102 0.000 1.163 24 G CA -0.689 44.352 45.100 -0.097 0.000 0.872 24 G HN 0.842 nan 8.290 nan 0.000 0.464 25 I N 2.593 123.095 120.570 -0.114 0.000 2.363 25 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 25 I C 0.231 176.356 176.117 0.013 0.000 1.075 25 I CA -0.538 60.696 61.300 -0.110 0.000 1.333 25 I CB 1.047 38.862 38.000 -0.309 0.000 1.415 25 I HN 0.225 nan 8.210 nan 0.000 0.502 26 L N 7.541 128.776 121.223 0.020 0.000 2.410 26 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 26 L C 0.399 177.375 176.870 0.176 0.000 1.152 26 L CA 0.338 55.247 54.840 0.116 0.000 0.855 26 L CB 0.167 42.254 42.059 0.047 0.000 1.129 26 L HN 0.486 nan 8.230 nan 0.000 0.463 27 N N 3.346 122.219 118.700 0.288 0.000 2.416 27 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 27 N C 0.590 176.131 175.510 0.052 0.000 1.195 27 N CA 0.022 53.121 53.050 0.082 0.000 0.943 27 N CB 0.923 39.304 38.487 -0.178 0.000 1.115 27 N HN 0.520 nan 8.380 nan 0.000 0.481 28 V N 1.818 121.757 119.914 0.041 0.000 2.685 28 V HA -0.004 4.116 4.120 -0.000 0.000 0.244 28 V C 0.583 176.683 176.094 0.011 0.000 1.054 28 V CA 0.695 63.011 62.300 0.028 0.000 1.076 28 V CB -0.785 31.058 31.823 0.032 0.000 0.725 28 V HN 0.875 nan 8.190 nan 0.000 0.467 29 T N 1.346 115.905 114.554 0.008 0.000 3.886 29 T HA -0.115 4.235 4.350 -0.000 0.000 0.371 29 T C -1.653 173.050 174.700 0.005 0.000 0.760 29 T CA 0.263 62.363 62.100 0.000 0.000 1.966 29 T CB -1.614 67.246 68.868 -0.014 0.000 1.793 29 T HN 0.473 nan 8.240 nan 0.000 0.798 36 G N -1.187 107.619 108.800 0.010 0.000 2.482 36 G HA2 0.304 4.264 3.960 -0.000 0.000 0.214 36 G HA3 0.304 4.264 3.960 -0.000 0.000 0.214 36 G C 0.476 175.384 174.900 0.013 0.000 1.271 36 G CA 0.383 45.490 45.100 0.012 0.000 0.944 36 G HN 1.352 nan 8.290 nan 0.000 0.568 37 G N 0.393 109.205 108.800 0.019 0.000 3.678 37 G HA2 0.589 4.549 3.960 -0.000 0.000 0.287 37 G HA3 0.589 4.549 3.960 -0.000 0.000 0.287 37 G C 0.870 175.794 174.900 0.041 0.000 1.280 37 G CA 1.477 46.591 45.100 0.024 0.000 1.118 37 G HN 1.982 nan 8.290 nan 0.000 0.563 38 S N -0.666 115.058 115.700 0.040 0.000 2.561 38 S HA -0.119 4.351 4.470 -0.000 0.000 0.294 38 S C 1.174 175.825 174.600 0.085 0.000 1.294 38 S CA -0.338 57.901 58.200 0.066 0.000 1.055 38 S CB 0.682 63.912 63.200 0.049 0.000 0.819 38 S HN 0.392 nan 8.310 nan 0.000 0.503 39 Y N 3.839 124.143 120.300 0.006 0.000 2.151 39 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 39 Y C 2.031 177.936 175.900 0.008 0.000 1.166 39 Y CA 2.484 60.588 58.100 0.007 0.000 1.163 39 Y CB -0.683 37.781 38.460 0.007 0.000 0.974 39 Y HN 0.797 nan 8.280 nan 0.000 0.511 40 N N 0.398 119.059 118.700 -0.066 0.000 2.043 40 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 40 N C 1.722 177.140 175.510 -0.153 0.000 1.037 40 N CA 1.922 54.892 53.050 -0.134 0.000 0.851 40 N CB -0.525 37.955 38.487 -0.013 0.000 1.027 40 N HN 0.578 nan 8.380 nan 0.000 0.422 41 E N 0.721 120.869 120.200 -0.087 0.000 2.023 41 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 41 E C 2.202 178.746 176.600 -0.093 0.000 1.003 41 E CA 1.261 57.621 56.400 -0.067 0.000 0.809 41 E CB -0.035 29.646 29.700 -0.032 0.000 0.755 41 E HN 0.085 nan 8.360 nan 0.000 0.449 42 V N 1.312 121.163 119.914 -0.105 0.000 2.427 42 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 42 V C 2.032 178.043 176.094 -0.139 0.000 1.051 42 V CA 2.010 64.258 62.300 -0.087 0.000 1.048 42 V CB -0.543 31.255 31.823 -0.042 0.000 0.666 42 V HN 0.282 nan 8.190 nan 0.000 0.456 43 D N 0.721 120.939 120.400 -0.302 0.000 2.117 43 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 43 D C 2.092 178.280 176.300 -0.187 0.000 0.987 43 D CA 1.564 55.358 54.000 -0.342 0.000 0.829 43 D CB -0.131 40.195 40.800 -0.789 0.000 0.961 43 D HN 0.363 nan 8.370 nan 0.000 0.460 44 A N 0.206 122.925 122.820 -0.168 0.000 1.969 44 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 44 A C 2.327 179.900 177.584 -0.019 0.000 1.169 44 A CA 1.914 53.901 52.037 -0.083 0.000 0.635 44 A CB -0.880 18.071 19.000 -0.081 0.000 0.810 44 A HN 0.335 nan 8.150 nan 0.000 0.445 45 A N -0.637 122.171 122.820 -0.020 0.000 1.897 45 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 45 A C 2.210 179.812 177.584 0.030 0.000 1.181 45 A CA 1.562 53.616 52.037 0.029 0.000 0.620 45 A CB -0.778 18.227 19.000 0.009 0.000 0.821 45 A HN 0.321 nan 8.150 nan 0.000 0.443 46 V N 0.184 120.094 119.914 -0.006 0.000 2.261 46 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 46 V C 2.627 178.724 176.094 0.005 0.000 1.047 46 V CA 2.188 64.484 62.300 -0.006 0.000 1.015 46 V CB -0.830 30.985 31.823 -0.014 0.000 0.642 46 V HN 0.515 nan 8.190 nan 0.000 0.446 47 R N -0.880 119.626 120.500 0.009 0.000 2.096 47 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 47 R C 2.374 178.715 176.300 0.067 0.000 1.139 47 R CA 2.108 58.224 56.100 0.026 0.000 0.952 47 R CB -0.682 29.629 30.300 0.018 0.000 0.854 47 R HN 0.682 nan 8.270 nan 0.000 0.436 48 H N -0.055 118.998 119.070 -0.028 0.000 2.357 48 H HA -0.038 4.518 4.556 0.000 0.000 0.301 48 H C 1.938 177.252 175.328 -0.025 0.000 1.082 48 H CA 1.218 57.253 56.048 -0.022 0.000 1.342 48 H CB 0.176 29.927 29.762 -0.018 0.000 1.389 48 H HN 0.274 nan 8.280 nan 0.000 0.511 49 A N 1.393 124.146 122.820 -0.111 0.000 1.940 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 49 A C 2.357 179.863 177.584 -0.129 0.000 1.176 49 A CA 1.619 53.557 52.037 -0.165 0.000 0.631 49 A CB -0.364 18.584 19.000 -0.086 0.000 0.814 49 A HN 0.417 nan 8.150 nan 0.000 0.446 50 K N -0.694 119.665 120.400 -0.068 0.000 2.097 50 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 50 K C 2.137 178.703 176.600 -0.055 0.000 1.049 50 K CA 1.381 57.639 56.287 -0.048 0.000 0.933 50 K CB -0.107 32.383 32.500 -0.017 0.000 0.717 50 K HN 0.699 nan 8.250 nan 0.000 0.442 51 E N 0.919 121.088 120.200 -0.053 0.000 2.047 51 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 51 E C 2.020 178.573 176.600 -0.079 0.000 0.987 51 E CA 1.021 57.401 56.400 -0.033 0.000 0.799 51 E CB 0.079 29.805 29.700 0.043 0.000 0.752 51 E HN 0.245 nan 8.360 nan 0.000 0.449 52 M N 0.312 119.811 119.600 -0.168 0.000 2.175 52 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 52 M C 2.582 178.792 176.300 -0.150 0.000 1.063 52 M CA 1.093 56.286 55.300 -0.179 0.000 1.119 52 M CB -0.359 32.075 32.600 -0.277 0.000 1.377 52 M HN 0.030 nan 8.290 nan 0.000 0.415 53 R N 1.194 121.610 120.500 -0.141 0.000 2.083 53 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 53 R C 1.210 177.454 176.300 -0.095 0.000 1.137 53 R CA 2.194 58.221 56.100 -0.121 0.000 0.951 53 R CB -0.627 29.615 30.300 -0.096 0.000 0.851 53 R HN 0.314 nan 8.270 nan 0.000 0.434 54 D N 0.609 120.966 120.400 -0.070 0.000 2.182 54 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 54 D C 1.558 177.826 176.300 -0.055 0.000 0.986 54 D CA 0.981 54.951 54.000 -0.049 0.000 0.847 54 D CB -0.088 40.693 40.800 -0.031 0.000 0.942 54 D HN 0.268 nan 8.370 nan 0.000 0.467 55 E N -0.798 119.360 120.200 -0.069 0.000 2.478 55 E HA 0.179 4.529 4.350 -0.000 0.000 0.194 55 E C 1.316 177.863 176.600 -0.090 0.000 1.045 55 E CA 0.491 56.853 56.400 -0.063 0.000 0.868 55 E CB 0.625 30.297 29.700 -0.046 0.000 0.885 55 E HN 0.325 nan 8.360 nan 0.000 0.505 56 G N 0.308 109.024 108.800 -0.141 0.000 2.173 56 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.142 56 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.142 56 G C 0.352 174.994 174.900 -0.430 0.000 1.019 56 G CA -0.111 44.858 45.100 -0.220 0.000 0.699 56 G HN 0.409 nan 8.290 nan 0.000 0.495 57 A N -0.379 122.237 122.820 -0.340 0.000 2.407 57 A HA 0.711 5.031 4.320 -0.000 0.000 0.248 57 A C 0.677 177.998 177.584 -0.439 0.000 1.082 57 A CA 0.826 52.653 52.037 -0.350 0.000 0.785 57 A CB 0.316 19.194 19.000 -0.204 0.000 1.020 57 A HN 0.580 nan 8.150 nan 0.000 0.489 58 H N 0.593 119.627 119.070 -0.059 0.000 2.855 58 H HA 0.408 4.964 4.556 0.000 0.000 0.259 58 H C -0.409 174.855 175.328 -0.107 0.000 0.972 58 H CA 0.233 56.239 56.048 -0.071 0.000 1.213 58 H CB 0.492 30.234 29.762 -0.034 0.000 1.451 58 H HN 0.531 nan 8.280 nan 0.000 0.484 59 I N 1.377 121.947 120.570 -0.001 0.000 2.769 59 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 59 I C -1.150 174.909 176.117 -0.096 0.000 1.128 59 I CA -1.040 60.218 61.300 -0.071 0.000 1.031 59 I CB 3.192 41.178 38.000 -0.023 0.000 1.235 59 I HN -0.054 nan 8.210 nan 0.000 0.423 60 I N 2.782 123.281 120.570 -0.119 0.000 2.362 60 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 60 I C -0.728 175.345 176.117 -0.074 0.000 0.994 60 I CA -0.278 60.959 61.300 -0.104 0.000 1.158 60 I CB 1.221 39.154 38.000 -0.112 0.000 1.315 60 I HN 0.554 nan 8.210 nan 0.000 0.451 61 D N 7.226 127.586 120.400 -0.066 0.000 2.274 61 D HA 0.514 5.154 4.640 -0.000 0.000 0.239 61 D C -0.614 175.667 176.300 -0.030 0.000 1.104 61 D CA -0.158 53.812 54.000 -0.049 0.000 0.840 61 D CB 0.892 41.659 40.800 -0.056 0.000 1.100 61 D HN 0.344 nan 8.370 nan 0.000 0.477 62 I N 3.365 123.923 120.570 -0.020 0.000 2.382 62 I HA 0.540 4.710 4.170 -0.000 0.000 0.286 62 I C 0.335 176.450 176.117 -0.004 0.000 1.002 62 I CA -0.824 60.472 61.300 -0.006 0.000 1.135 62 I CB 2.087 40.084 38.000 -0.006 0.000 1.288 62 I HN 0.451 nan 8.210 nan 0.000 0.448 63 G N 4.062 112.866 108.800 0.008 0.000 2.782 63 G HA2 0.516 4.476 3.960 -0.000 0.000 0.280 63 G HA3 0.516 4.476 3.960 -0.000 0.000 0.280 63 G C -0.205 174.709 174.900 0.023 0.000 1.526 63 G CA -0.599 44.509 45.100 0.014 0.000 1.083 63 G HN 0.757 nan 8.290 nan 0.000 0.552 64 G N 0.574 109.380 108.800 0.009 0.000 2.343 64 G HA2 0.663 4.623 3.960 -0.000 0.000 0.254 64 G HA3 0.663 4.623 3.960 -0.000 0.000 0.254 64 G C 0.501 175.418 174.900 0.028 0.000 1.277 64 G CA 1.420 46.527 45.100 0.012 0.000 0.909 64 G HN 1.930 nan 8.290 nan 0.000 0.502 75 S N 3.362 119.061 115.700 -0.002 0.000 2.768 75 S HA 0.695 5.165 4.470 -0.000 0.000 0.300 75 S C 1.243 175.827 174.600 -0.026 0.000 1.122 75 S CA -0.105 58.088 58.200 -0.011 0.000 0.995 75 S CB 1.704 64.899 63.200 -0.007 0.000 1.195 75 S HN 0.517 nan 8.310 nan 0.000 0.547 76 V N 1.337 121.229 119.914 -0.037 0.000 2.252 76 V HA -0.299 3.821 4.120 -0.000 0.000 0.255 76 V C 2.773 178.847 176.094 -0.033 0.000 1.071 76 V CA 2.689 64.962 62.300 -0.046 0.000 1.050 76 V CB -1.307 30.492 31.823 -0.041 0.000 0.654 76 V HN 1.015 nan 8.190 nan 0.000 0.448 77 E N -0.436 119.751 120.200 -0.022 0.000 2.049 77 E HA -0.318 4.032 4.350 -0.000 0.000 0.198 77 E C 2.200 178.791 176.600 -0.015 0.000 1.007 77 E CA 2.071 58.462 56.400 -0.016 0.000 0.809 77 E CB -0.068 29.626 29.700 -0.010 0.000 0.749 77 E HN 0.701 nan 8.360 nan 0.000 0.450 78 E N 0.180 120.372 120.200 -0.013 0.000 2.076 78 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 78 E C 1.852 178.443 176.600 -0.015 0.000 0.979 78 E CA 0.992 57.386 56.400 -0.010 0.000 0.807 78 E CB 0.011 29.708 29.700 -0.005 0.000 0.761 78 E HN 0.281 nan 8.360 nan 0.000 0.454 79 E N 0.215 120.401 120.200 -0.024 0.000 2.160 79 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 79 E C 1.808 178.389 176.600 -0.032 0.000 0.991 79 E CA 1.108 57.489 56.400 -0.031 0.000 0.810 79 E CB -0.060 29.608 29.700 -0.055 0.000 0.742 79 E HN 0.280 nan 8.360 nan 0.000 0.466 80 I N 0.640 121.191 120.570 -0.031 0.000 2.202 80 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 80 I C 2.396 178.502 176.117 -0.019 0.000 1.091 80 I CA 1.142 62.425 61.300 -0.028 0.000 1.368 80 I CB -0.163 37.820 38.000 -0.027 0.000 1.058 80 I HN 0.012 nan 8.210 nan 0.000 0.410 81 K N 0.486 120.878 120.400 -0.013 0.000 2.074 81 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 81 K C 2.286 178.883 176.600 -0.005 0.000 1.048 81 K CA 1.627 57.910 56.287 -0.007 0.000 0.926 81 K CB -0.174 32.324 32.500 -0.004 0.000 0.713 81 K HN 0.149 nan 8.250 nan 0.000 0.444 82 R N 0.063 120.559 120.500 -0.007 0.000 2.062 82 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 82 R C 2.280 178.576 176.300 -0.007 0.000 1.128 82 R CA 0.826 56.923 56.100 -0.005 0.000 0.960 82 R CB -0.402 29.896 30.300 -0.003 0.000 0.855 82 R HN 0.002 nan 8.270 nan 0.000 0.432 83 V N -0.358 119.548 119.914 -0.013 0.000 2.535 83 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 83 V C 1.895 177.979 176.094 -0.015 0.000 1.045 83 V CA 1.035 63.326 62.300 -0.015 0.000 1.058 83 V CB 0.217 32.026 31.823 -0.023 0.000 0.689 83 V HN 0.107 nan 8.190 nan 0.000 0.461 84 V N 0.909 120.812 119.914 -0.018 0.000 2.261 84 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 84 V C 0.042 176.131 176.094 -0.009 0.000 1.047 84 V CA 2.670 64.960 62.300 -0.018 0.000 1.015 84 V CB -1.806 30.005 31.823 -0.021 0.000 0.642 84 V HN 0.489 nan 8.190 nan 0.000 0.446 85 P HA -0.191 nan 4.420 nan 0.000 0.217 85 P C 1.932 179.234 177.300 0.003 0.000 1.148 85 P CA 1.680 64.782 63.100 0.004 0.000 0.834 85 P CB -0.147 31.558 31.700 0.008 0.000 0.783 86 M N -1.761 117.839 119.600 -0.001 0.000 2.086 86 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 86 M C 2.179 178.480 176.300 0.002 0.000 1.067 86 M CA 1.708 57.008 55.300 -0.001 0.000 1.116 86 M CB -1.111 31.488 32.600 -0.002 0.000 1.348 86 M HN -0.022 nan 8.290 nan 0.000 0.407 87 I N 0.131 120.701 120.570 -0.001 0.000 2.163 87 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 87 I C 2.562 178.686 176.117 0.012 0.000 1.081 87 I CA 1.247 62.550 61.300 0.004 0.000 1.353 87 I CB -0.949 37.044 38.000 -0.012 0.000 1.054 87 I HN 0.400 nan 8.210 nan 0.000 0.407 88 Q N 1.281 121.084 119.800 0.005 0.000 2.062 88 Q HA -0.264 4.076 4.340 -0.000 0.000 0.209 88 Q C 2.462 178.475 176.000 0.022 0.000 0.996 88 Q CA 2.216 58.026 55.803 0.011 0.000 0.859 88 Q CB -0.476 28.267 28.738 0.008 0.000 0.920 88 Q HN 0.615 nan 8.270 nan 0.000 0.415 89 A N 0.448 123.280 122.820 0.019 0.000 1.897 89 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 89 A C 2.396 179.993 177.584 0.023 0.000 1.181 89 A CA 1.222 53.273 52.037 0.022 0.000 0.620 89 A CB -0.546 18.464 19.000 0.017 0.000 0.821 89 A HN 0.201 nan 8.150 nan 0.000 0.443 90 V N 0.917 120.842 119.914 0.018 0.000 2.307 90 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 90 V C 3.046 179.159 176.094 0.032 0.000 1.045 90 V CA 2.328 64.636 62.300 0.014 0.000 1.024 90 V CB -0.836 30.988 31.823 0.000 0.000 0.651 90 V HN 0.810 nan 8.190 nan 0.000 0.449 91 S N 0.117 115.853 115.700 0.060 0.000 2.368 91 S HA -0.304 4.166 4.470 -0.000 0.000 0.225 91 S C 2.048 176.711 174.600 0.104 0.000 1.030 91 S CA 1.846 60.115 58.200 0.116 0.000 0.999 91 S CB -0.525 62.767 63.200 0.152 0.000 0.844 91 S HN 0.569 nan 8.310 nan 0.000 0.459 92 K N 0.940 121.382 120.400 0.070 0.000 2.211 92 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 92 K C 1.776 178.409 176.600 0.054 0.000 1.047 92 K CA 1.624 57.946 56.287 0.058 0.000 0.935 92 K CB -0.053 32.473 32.500 0.042 0.000 0.728 92 K HN 0.611 nan 8.250 nan 0.000 0.452 93 E N -0.849 119.379 120.200 0.046 0.000 2.485 93 E HA 0.070 4.420 4.350 -0.000 0.000 0.213 93 E C -0.804 175.813 176.600 0.028 0.000 0.923 93 E CA -0.060 56.361 56.400 0.035 0.000 1.054 93 E CB 1.529 31.245 29.700 0.027 0.000 1.077 93 E HN -0.084 nan 8.360 nan 0.000 0.509 94 V N 2.692 122.620 119.914 0.025 0.000 2.376 94 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 94 V C -0.337 175.765 176.094 0.013 0.000 1.015 94 V CA -0.737 61.563 62.300 0.001 0.000 0.834 94 V CB 1.433 33.234 31.823 -0.037 0.000 1.001 94 V HN 0.032 nan 8.190 nan 0.000 0.428 95 K N 6.285 126.713 120.400 0.047 0.000 2.083 95 K HA 0.527 4.847 4.320 -0.000 0.000 0.246 95 K C -0.906 175.660 176.600 -0.058 0.000 1.160 95 K CA 0.129 56.500 56.287 0.140 0.000 1.060 95 K CB 0.118 32.739 32.500 0.202 0.000 1.417 95 K HN 0.493 nan 8.250 nan 0.000 0.329 96 L N 2.853 123.821 121.223 -0.425 0.000 2.582 96 L HA 0.385 4.725 4.340 -0.000 0.000 0.257 96 L C -2.535 173.624 176.870 -1.185 0.000 0.974 96 L CA -2.358 52.017 54.840 -0.775 0.000 0.851 96 L CB 2.952 44.796 42.059 -0.359 0.000 1.424 96 L HN 0.293 nan 8.230 nan 0.000 0.412 97 P HA 0.230 nan 4.420 nan 0.000 0.271 97 P C -0.984 176.025 177.300 -0.485 0.000 1.216 97 P CA -0.044 62.414 63.100 -1.071 0.000 0.771 97 P CB 0.878 32.212 31.700 -0.611 0.000 0.864 98 I N 2.200 122.639 120.570 -0.218 0.000 2.392 98 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 98 I C 0.767 176.917 176.117 0.054 0.000 0.985 98 I CA -0.006 61.296 61.300 0.003 0.000 1.221 98 I CB 1.405 39.467 38.000 0.104 0.000 1.366 98 I HN 0.311 nan 8.210 nan 0.000 0.467 99 S N 6.042 121.735 115.700 -0.012 0.000 2.509 99 S HA 0.690 5.160 4.470 -0.000 0.000 0.297 99 S C -0.522 174.067 174.600 -0.019 0.000 1.118 99 S CA -0.740 57.450 58.200 -0.017 0.000 1.074 99 S CB 1.547 64.711 63.200 -0.059 0.000 1.038 99 S HN 0.467 nan 8.310 nan 0.000 0.498 100 I N 2.131 122.688 120.570 -0.022 0.000 2.304 100 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 100 I C -0.491 175.610 176.117 -0.026 0.000 1.018 100 I CA -0.548 60.736 61.300 -0.027 0.000 1.260 100 I CB 0.805 38.783 38.000 -0.037 0.000 1.390 100 I HN 0.814 nan 8.210 nan 0.000 0.475 101 D N 5.875 126.264 120.400 -0.019 0.000 2.470 101 D HA 0.240 4.880 4.640 -0.000 0.000 0.226 101 D C -0.427 175.874 176.300 0.001 0.000 1.196 101 D CA 0.225 54.223 54.000 -0.004 0.000 0.979 101 D CB 0.184 40.988 40.800 0.008 0.000 1.059 101 D HN 0.591 nan 8.370 nan 0.000 0.515 102 T N 2.123 116.676 114.554 -0.001 0.000 2.812 102 T HA 0.405 4.755 4.350 -0.000 0.000 0.294 102 T C -0.431 174.303 174.700 0.056 0.000 1.159 102 T CA -0.669 61.404 62.100 -0.046 0.000 1.008 102 T CB 0.615 69.415 68.868 -0.114 0.000 1.289 102 T HN 0.288 nan 8.240 nan 0.000 0.514 103 Y N -0.341 119.999 120.300 0.067 0.000 2.563 103 Y HA 0.592 5.142 4.550 -0.000 0.000 0.250 103 Y C 0.229 176.160 175.900 0.052 0.000 1.126 103 Y CA -0.834 57.322 58.100 0.093 0.000 1.231 103 Y CB -0.012 38.584 38.460 0.227 0.000 1.288 103 Y HN 0.200 nan 8.280 nan 0.000 0.537 104 K N 1.099 121.394 120.400 -0.175 0.000 2.156 104 K HA 0.645 4.965 4.320 -0.000 0.000 0.271 104 K C 0.751 177.324 176.600 -0.044 0.000 0.995 104 K CA 0.106 56.322 56.287 -0.117 0.000 0.890 104 K CB 1.930 34.292 32.500 -0.231 0.000 1.073 104 K HN 0.217 nan 8.250 nan 0.000 0.454 105 A N 2.386 125.201 122.820 -0.007 0.000 1.858 105 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 105 A C 2.084 179.667 177.584 -0.001 0.000 1.190 105 A CA 1.662 53.704 52.037 0.009 0.000 0.617 105 A CB -0.414 18.596 19.000 0.017 0.000 0.827 105 A HN 0.855 nan 8.150 nan 0.000 0.443 106 E N -0.073 120.118 120.200 -0.014 0.000 2.118 106 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 106 E C 1.855 178.437 176.600 -0.030 0.000 0.992 106 E CA 1.569 57.959 56.400 -0.015 0.000 0.804 106 E CB -0.423 29.264 29.700 -0.021 0.000 0.741 106 E HN 0.277 nan 8.360 nan 0.000 0.458 107 V N 0.573 120.455 119.914 -0.053 0.000 2.358 107 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 107 V C 2.362 178.419 176.094 -0.062 0.000 1.047 107 V CA 1.770 64.030 62.300 -0.066 0.000 1.035 107 V CB -1.014 30.749 31.823 -0.100 0.000 0.658 107 V HN 0.422 nan 8.190 nan 0.000 0.452 108 A N -0.426 122.362 122.820 -0.053 0.000 1.902 108 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 108 A C 2.367 179.902 177.584 -0.082 0.000 1.181 108 A CA 2.108 54.114 52.037 -0.053 0.000 0.623 108 A CB -0.481 18.507 19.000 -0.020 0.000 0.818 108 A HN 0.466 nan 8.150 nan 0.000 0.443 109 K N -0.756 119.617 120.400 -0.045 0.000 1.985 109 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 109 K C 2.298 178.815 176.600 -0.139 0.000 1.047 109 K CA 1.633 57.884 56.287 -0.060 0.000 0.932 109 K CB -0.270 32.278 32.500 0.079 0.000 0.716 109 K HN 0.482 nan 8.250 nan 0.000 0.439 110 Q N 0.056 119.812 119.800 -0.073 0.000 2.062 110 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 110 Q C 2.153 178.091 176.000 -0.104 0.000 0.996 110 Q CA 1.887 57.648 55.803 -0.071 0.000 0.859 110 Q CB -0.631 28.079 28.738 -0.047 0.000 0.920 110 Q HN 0.429 nan 8.270 nan 0.000 0.415 111 A N 0.852 123.610 122.820 -0.103 0.000 1.892 111 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 111 A C 2.229 179.722 177.584 -0.152 0.000 1.188 111 A CA 1.689 53.664 52.037 -0.102 0.000 0.631 111 A CB -0.836 18.114 19.000 -0.084 0.000 0.822 111 A HN 0.344 nan 8.150 nan 0.000 0.447 112 I N -0.516 119.913 120.570 -0.235 0.000 2.179 112 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 112 I C 2.434 178.342 176.117 -0.347 0.000 1.088 112 I CA 1.318 62.407 61.300 -0.352 0.000 1.357 112 I CB -0.347 37.302 38.000 -0.586 0.000 1.051 112 I HN 0.310 nan 8.210 nan 0.000 0.409 113 E N 0.862 120.869 120.200 -0.321 0.000 2.153 113 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 113 E C 2.213 178.745 176.600 -0.112 0.000 0.988 113 E CA 1.327 57.621 56.400 -0.177 0.000 0.811 113 E CB -0.186 29.458 29.700 -0.093 0.000 0.746 113 E HN 0.508 nan 8.360 nan 0.000 0.466 114 A N -0.079 122.675 122.820 -0.110 0.000 2.167 114 A HA 0.181 4.501 4.320 -0.000 0.000 0.214 114 A C 1.726 179.266 177.584 -0.073 0.000 1.151 114 A CA 1.350 53.345 52.037 -0.071 0.000 0.735 114 A CB 0.009 18.975 19.000 -0.056 0.000 0.802 114 A HN 0.325 nan 8.150 nan 0.000 0.467 115 G N -2.777 105.947 108.800 -0.127 0.000 2.227 115 G HA2 0.236 4.196 3.960 -0.000 0.000 0.168 115 G HA3 0.236 4.196 3.960 -0.000 0.000 0.168 115 G C 0.344 175.085 174.900 -0.265 0.000 1.006 115 G CA 0.022 45.028 45.100 -0.158 0.000 0.684 115 G HN 1.353 nan 8.290 nan 0.000 0.489 116 A N -0.280 122.423 122.820 -0.196 0.000 2.386 116 A HA 0.666 4.986 4.320 -0.000 0.000 0.248 116 A C 0.783 178.226 177.584 -0.235 0.000 1.082 116 A CA 1.050 53.018 52.037 -0.116 0.000 0.789 116 A CB 0.274 19.232 19.000 -0.070 0.000 1.025 116 A HN 0.538 nan 8.150 nan 0.000 0.490 117 H N 0.351 119.408 119.070 -0.023 0.000 2.788 117 H HA 0.408 4.964 4.556 -0.000 0.000 0.262 117 H C -0.433 174.889 175.328 -0.010 0.000 0.968 117 H CA 0.387 56.438 56.048 0.006 0.000 1.218 117 H CB 0.353 30.143 29.762 0.048 0.000 1.443 117 H HN 0.479 nan 8.280 nan 0.000 0.478 118 I N 1.265 121.888 120.570 0.088 0.000 2.533 118 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 118 I C -0.875 175.232 176.117 -0.016 0.000 1.056 118 I CA -0.717 60.594 61.300 0.018 0.000 1.057 118 I CB 3.025 41.011 38.000 -0.023 0.000 1.240 118 I HN -0.060 nan 8.210 nan 0.000 0.423 119 I N 4.928 125.484 120.570 -0.023 0.000 2.352 119 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 119 I C -0.052 176.038 176.117 -0.045 0.000 1.036 119 I CA -0.126 61.158 61.300 -0.026 0.000 1.336 119 I CB 0.686 38.682 38.000 -0.007 0.000 1.407 119 I HN 0.494 nan 8.210 nan 0.000 0.497 120 N N 5.473 124.148 118.700 -0.043 0.000 2.621 120 N HA 0.149 4.889 4.740 -0.000 0.000 0.237 120 N C -1.266 174.226 175.510 -0.030 0.000 0.997 120 N CA -0.410 52.604 53.050 -0.059 0.000 0.918 120 N CB 0.591 39.036 38.487 -0.069 0.000 1.122 120 N HN 0.407 nan 8.380 nan 0.000 0.510 121 D N 3.045 123.426 120.400 -0.031 0.000 2.392 121 D HA 0.154 4.794 4.640 -0.000 0.000 0.228 121 D C 1.425 177.683 176.300 -0.070 0.000 1.074 121 D CA -0.607 53.407 54.000 0.022 0.000 0.838 121 D CB 0.727 41.563 40.800 0.060 0.000 1.067 121 D HN 0.599 nan 8.370 nan 0.000 0.511 122 I N -0.122 120.380 120.570 -0.113 0.000 3.334 122 I HA 0.173 4.343 4.170 -0.000 0.000 0.282 122 I C 0.546 176.266 176.117 -0.661 0.000 1.313 122 I CA 0.134 61.160 61.300 -0.456 0.000 1.396 122 I CB -0.140 37.526 38.000 -0.557 0.000 1.054 122 I HN 0.239 nan 8.210 nan 0.000 0.495 123 W N 1.628 122.823 121.300 -0.174 0.000 2.862 123 W HA 0.475 5.135 4.660 -0.000 0.000 0.376 123 W C 1.582 178.024 176.519 -0.127 0.000 1.028 123 W CA 0.025 57.259 57.345 -0.185 0.000 1.757 123 W CB 0.711 30.041 29.460 -0.217 0.000 1.128 123 W HN 0.206 nan 8.180 nan 0.000 0.566 124 G N 1.725 110.546 108.800 0.034 0.000 2.395 124 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.300 124 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.300 124 G C 1.028 175.947 174.900 0.033 0.000 0.998 124 G CA 0.440 45.540 45.100 0.000 0.000 1.046 124 G HN 1.200 nan 8.290 nan 0.000 0.513 125 A N -1.992 120.868 122.820 0.068 0.000 3.153 125 A HA -0.264 4.056 4.320 -0.000 0.000 0.265 125 A C 1.765 179.379 177.584 0.050 0.000 1.212 125 A CA 2.502 54.571 52.037 0.053 0.000 1.018 125 A CB -1.717 17.290 19.000 0.012 0.000 1.130 125 A HN 0.928 nan 8.150 nan 0.000 0.873 126 K N -0.863 119.587 120.400 0.083 0.000 2.314 126 K HA 0.362 4.682 4.320 -0.000 0.000 0.198 126 K C 2.336 178.905 176.600 -0.052 0.000 1.045 126 K CA 0.823 57.133 56.287 0.039 0.000 0.988 126 K CB -0.100 32.453 32.500 0.087 0.000 0.783 126 K HN 0.720 nan 8.250 nan 0.000 0.484 127 A N 1.670 124.461 122.820 -0.048 0.000 1.854 127 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 127 A C 0.728 178.276 177.584 -0.060 0.000 1.192 127 A CA 1.138 53.046 52.037 -0.215 0.000 0.611 127 A CB 0.106 18.965 19.000 -0.236 0.000 0.832 127 A HN 0.160 nan 8.150 nan 0.000 0.442 128 E N -1.023 119.200 120.200 0.038 0.000 3.132 128 E HA 0.196 4.546 4.350 -0.000 0.000 0.241 128 E C -2.276 174.342 176.600 0.029 0.000 1.196 128 E CA -1.692 54.728 56.400 0.034 0.000 0.869 128 E CB 1.386 31.125 29.700 0.065 0.000 1.387 128 E HN 0.170 nan 8.360 nan 0.000 0.393 129 P HA -0.244 nan 4.420 nan 0.000 0.218 129 P C 1.081 178.388 177.300 0.011 0.000 1.152 129 P CA 1.277 64.382 63.100 0.008 0.000 0.857 129 P CB 0.241 31.939 31.700 -0.004 0.000 0.787 130 K N -0.996 119.409 120.400 0.009 0.000 2.442 130 K HA -0.145 4.175 4.320 -0.000 0.000 0.200 130 K C 1.966 178.581 176.600 0.024 0.000 1.045 130 K CA 0.715 57.008 56.287 0.010 0.000 0.937 130 K CB -0.697 31.805 32.500 0.003 0.000 0.757 130 K HN 0.251 nan 8.250 nan 0.000 0.474 131 I N 0.444 121.034 120.570 0.033 0.000 2.493 131 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 131 I C 2.043 178.188 176.117 0.047 0.000 1.160 131 I CA 0.856 62.182 61.300 0.045 0.000 1.445 131 I CB -0.007 38.025 38.000 0.053 0.000 1.086 131 I HN 0.089 nan 8.210 nan 0.000 0.433 132 A N 0.193 123.032 122.820 0.032 0.000 1.969 132 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 132 A C 2.109 179.715 177.584 0.036 0.000 1.169 132 A CA 1.520 53.572 52.037 0.025 0.000 0.635 132 A CB -0.527 18.476 19.000 0.005 0.000 0.810 132 A HN 0.561 nan 8.150 nan 0.000 0.445 133 E N -0.224 119.996 120.200 0.034 0.000 2.150 133 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 133 E C 1.883 178.529 176.600 0.077 0.000 0.985 133 E CA 1.104 57.525 56.400 0.035 0.000 0.814 133 E CB -0.214 29.489 29.700 0.006 0.000 0.752 133 E HN 0.439 nan 8.360 nan 0.000 0.466 134 V N 1.560 121.539 119.914 0.109 0.000 2.307 134 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 134 V C 2.398 178.659 176.094 0.279 0.000 1.045 134 V CA 1.784 64.220 62.300 0.226 0.000 1.024 134 V CB -0.730 31.213 31.823 0.200 0.000 0.651 134 V HN 0.291 nan 8.190 nan 0.000 0.449 135 A N 0.283 123.199 122.820 0.160 0.000 1.883 135 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 135 A C 2.439 180.090 177.584 0.111 0.000 1.186 135 A CA 2.376 54.488 52.037 0.126 0.000 0.624 135 A CB -0.937 18.102 19.000 0.064 0.000 0.822 135 A HN 0.578 nan 8.150 nan 0.000 0.444 136 A N -1.440 121.430 122.820 0.083 0.000 1.902 136 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 136 A C 2.140 179.753 177.584 0.048 0.000 1.181 136 A CA 1.783 53.853 52.037 0.055 0.000 0.623 136 A CB -0.997 18.027 19.000 0.041 0.000 0.818 136 A HN 0.795 nan 8.150 nan 0.000 0.443 137 H N -2.144 116.889 119.070 -0.062 0.000 2.321 137 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 137 H C 1.459 176.615 175.328 -0.286 0.000 1.087 137 H CA 2.113 58.033 56.048 -0.213 0.000 1.319 137 H CB -0.033 29.517 29.762 -0.352 0.000 1.379 137 H HN 0.577 nan 8.280 nan 0.000 0.501 138 Y N 0.360 120.603 120.300 -0.094 0.000 2.511 138 Y HA 0.047 4.597 4.550 0.000 0.000 0.279 138 Y C 0.570 176.420 175.900 -0.084 0.000 1.157 138 Y CA 0.681 58.694 58.100 -0.146 0.000 1.300 138 Y CB 0.164 38.591 38.460 -0.055 0.000 1.052 138 Y HN 0.280 nan 8.280 nan 0.000 0.529 139 D N 0.110 120.543 120.400 0.056 0.000 2.723 139 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 139 D C -0.772 175.570 176.300 0.069 0.000 1.138 139 D CA 0.731 54.757 54.000 0.043 0.000 0.676 139 D CB -0.984 39.822 40.800 0.009 0.000 1.069 139 D HN 0.133 nan 8.370 nan 0.000 0.430 140 V N -3.066 116.902 119.914 0.089 0.000 2.630 140 V HA 0.871 4.991 4.120 -0.000 0.000 0.305 140 V C -2.256 173.871 176.094 0.055 0.000 1.046 140 V CA -2.043 60.304 62.300 0.078 0.000 0.934 140 V CB 1.793 33.660 31.823 0.073 0.000 1.003 140 V HN -0.066 nan 8.190 nan 0.000 0.451 141 P HA 0.365 nan 4.420 nan 0.000 0.267 141 P C -0.611 176.682 177.300 -0.013 0.000 1.205 141 P CA 0.285 63.398 63.100 0.021 0.000 0.765 141 P CB 0.499 32.211 31.700 0.019 0.000 0.828 142 I N 3.696 124.248 120.570 -0.030 0.000 2.465 142 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 142 I C -0.761 175.302 176.117 -0.089 0.000 1.014 142 I CA -1.248 60.023 61.300 -0.049 0.000 1.093 142 I CB 1.066 39.048 38.000 -0.029 0.000 1.267 142 I HN 0.151 nan 8.210 nan 0.000 0.431 143 I N 7.961 128.465 120.570 -0.110 0.000 2.325 143 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 143 I C -0.628 175.424 176.117 -0.108 0.000 1.019 143 I CA -0.269 60.950 61.300 -0.136 0.000 1.302 143 I CB 0.896 38.790 38.000 -0.176 0.000 1.401 143 I HN 0.376 nan 8.210 nan 0.000 0.485 144 L N 7.395 128.553 121.223 -0.107 0.000 2.277 144 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 144 L C -0.077 176.733 176.870 -0.099 0.000 1.028 144 L CA -0.156 54.626 54.840 -0.096 0.000 0.835 144 L CB 0.901 42.899 42.059 -0.101 0.000 1.215 144 L HN 0.628 nan 8.230 nan 0.000 0.425 145 M N 3.076 122.591 119.600 -0.142 0.000 2.314 145 M HA 0.252 4.732 4.480 -0.000 0.000 0.342 145 M C 0.041 176.237 176.300 -0.173 0.000 1.171 145 M CA -0.531 54.659 55.300 -0.183 0.000 1.098 145 M CB 1.167 33.570 32.600 -0.328 0.000 1.559 145 M HN 0.563 nan 8.290 nan 0.000 0.459 146 H N 4.576 123.537 119.070 -0.182 0.000 2.848 146 H HA 0.187 4.743 4.556 -0.000 0.000 0.317 146 H C -1.416 173.771 175.328 -0.236 0.000 1.046 146 H CA 0.635 56.601 56.048 -0.137 0.000 1.470 146 H CB 0.517 30.245 29.762 -0.058 0.000 1.483 146 H HN 0.619 nan 8.280 nan 0.000 0.548 147 N N 3.307 121.520 118.700 -0.811 0.000 2.598 147 N HA 0.285 5.025 4.740 -0.000 0.000 0.263 147 N C -1.406 173.787 175.510 -0.529 0.000 1.254 147 N CA -0.626 51.965 53.050 -0.765 0.000 0.863 147 N CB 2.297 40.061 38.487 -1.204 0.000 1.586 147 N HN 0.880 nan 8.380 nan 0.000 0.491 148 R N -0.853 119.498 120.500 -0.247 0.000 2.741 148 R HA 0.413 4.753 4.340 -0.000 0.000 0.274 148 R C -0.835 175.574 176.300 0.182 0.000 1.029 148 R CA -0.646 55.493 56.100 0.065 0.000 0.880 148 R CB 0.145 30.426 30.300 -0.031 0.000 1.264 148 R HN 0.317 nan 8.270 nan 0.000 0.465 149 D N -0.341 120.156 120.400 0.161 0.000 2.342 149 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 149 D C -0.518 175.811 176.300 0.047 0.000 1.101 149 D CA 0.009 54.089 54.000 0.134 0.000 0.837 149 D CB -0.455 40.387 40.800 0.070 0.000 0.938 149 D HN 0.626 nan 8.370 nan 0.000 0.508 150 N N -1.685 117.014 118.700 -0.002 0.000 3.243 150 N HA 0.397 5.137 4.740 -0.000 0.000 0.280 150 N C -0.529 174.919 175.510 -0.104 0.000 1.545 150 N CA -0.885 52.136 53.050 -0.048 0.000 0.854 150 N CB 0.927 39.366 38.487 -0.080 0.000 1.612 150 N HN -0.145 nan 8.380 nan 0.000 0.577 151 M N -0.472 119.061 119.600 -0.112 0.000 2.747 151 M HA 0.293 4.773 4.480 -0.000 0.000 0.402 151 M C -1.014 175.206 176.300 -0.133 0.000 1.238 151 M CA -0.470 54.777 55.300 -0.089 0.000 0.877 151 M CB 0.381 33.043 32.600 0.104 0.000 1.424 151 M HN 0.386 nan 8.290 nan 0.000 0.511 152 N N 1.507 120.059 118.700 -0.247 0.000 2.968 152 N HA 0.176 4.916 4.740 -0.000 0.000 0.271 152 N C -1.395 173.993 175.510 -0.203 0.000 1.174 152 N CA 0.115 53.081 53.050 -0.139 0.000 1.096 152 N CB -0.184 38.249 38.487 -0.090 0.000 1.403 152 N HN 0.277 nan 8.380 nan 0.000 0.522 153 Y N 0.586 120.904 120.300 0.030 0.000 2.336 153 Y HA 0.166 4.716 4.550 -0.000 0.000 0.335 153 Y C 1.857 177.769 175.900 0.019 0.000 1.046 153 Y CA -0.575 57.542 58.100 0.028 0.000 1.198 153 Y CB 1.577 40.051 38.460 0.022 0.000 1.182 153 Y HN 0.242 nan 8.280 nan 0.000 0.502 154 R N 2.041 122.631 120.500 0.151 0.000 2.073 154 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 154 R C -0.163 176.192 176.300 0.092 0.000 1.120 154 R CA 1.107 57.263 56.100 0.094 0.000 0.967 154 R CB 0.231 30.569 30.300 0.063 0.000 0.862 154 R HN 0.714 nan 8.270 nan 0.000 0.436 155 N N 0.410 119.177 118.700 0.110 0.000 2.629 155 N HA -0.026 4.714 4.740 -0.000 0.000 0.277 155 N C 0.297 175.837 175.510 0.049 0.000 1.188 155 N CA -0.124 52.963 53.050 0.062 0.000 0.835 155 N CB 1.280 39.789 38.487 0.037 0.000 1.420 155 N HN 0.075 nan 8.380 nan 0.000 0.542 156 L N 4.132 125.343 121.223 -0.021 0.000 1.976 156 L HA -0.190 4.150 4.340 -0.000 0.000 0.223 156 L C 1.956 178.715 176.870 -0.185 0.000 1.081 156 L CA 2.113 56.824 54.840 -0.215 0.000 0.784 156 L CB -0.284 41.575 42.059 -0.333 0.000 0.896 156 L HN 0.619 nan 8.230 nan 0.000 0.438 157 M N -0.995 118.528 119.600 -0.129 0.000 2.132 157 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 157 M C 2.410 178.677 176.300 -0.055 0.000 1.065 157 M CA 1.836 57.072 55.300 -0.107 0.000 1.122 157 M CB -1.750 30.805 32.600 -0.074 0.000 1.365 157 M HN 0.500 nan 8.290 nan 0.000 0.411 158 A N 0.195 123.005 122.820 -0.017 0.000 1.930 158 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 158 A C 1.910 179.518 177.584 0.040 0.000 1.175 158 A CA 1.782 53.826 52.037 0.012 0.000 0.627 158 A CB -0.629 18.382 19.000 0.019 0.000 0.815 158 A HN 0.410 nan 8.150 nan 0.000 0.443 159 D N -0.466 119.978 120.400 0.073 0.000 2.117 159 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 159 D C 2.046 178.430 176.300 0.140 0.000 0.982 159 D CA 1.243 55.335 54.000 0.154 0.000 0.828 159 D CB -0.324 40.666 40.800 0.318 0.000 0.967 159 D HN 0.462 nan 8.370 nan 0.000 0.464 160 M N 0.148 119.730 119.600 -0.030 0.000 2.086 160 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 160 M C 2.345 178.606 176.300 -0.064 0.000 1.067 160 M CA 1.172 56.288 55.300 -0.306 0.000 1.116 160 M CB -0.180 32.108 32.600 -0.520 0.000 1.348 160 M HN -0.032 nan 8.290 nan 0.000 0.407 161 I N -0.076 120.486 120.570 -0.013 0.000 2.226 161 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 161 I C 2.632 178.823 176.117 0.123 0.000 1.100 161 I CA 1.220 62.555 61.300 0.059 0.000 1.374 161 I CB -0.442 37.586 38.000 0.046 0.000 1.057 161 I HN 0.262 nan 8.210 nan 0.000 0.413 162 A N 0.233 123.119 122.820 0.111 0.000 1.902 162 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 162 A C 1.976 179.675 177.584 0.192 0.000 1.181 162 A CA 2.049 54.167 52.037 0.135 0.000 0.623 162 A CB -0.543 18.517 19.000 0.099 0.000 0.818 162 A HN 0.331 nan 8.150 nan 0.000 0.443 163 D N -0.015 120.512 120.400 0.211 0.000 2.117 163 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 163 D C 1.974 178.401 176.300 0.211 0.000 0.982 163 D CA 0.966 55.112 54.000 0.244 0.000 0.828 163 D CB -0.329 40.715 40.800 0.407 0.000 0.967 163 D HN 0.436 nan 8.370 nan 0.000 0.464 164 L N -0.259 121.094 121.223 0.218 0.000 2.083 164 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 164 L C 2.436 179.361 176.870 0.091 0.000 1.083 164 L CA 0.981 55.901 54.840 0.134 0.000 0.752 164 L CB -0.449 41.679 42.059 0.115 0.000 0.899 164 L HN 0.084 nan 8.230 nan 0.000 0.433 165 Y N 0.931 121.264 120.300 0.055 0.000 2.224 165 Y HA -0.282 4.268 4.550 -0.000 0.000 0.289 165 Y C 2.290 178.210 175.900 0.033 0.000 1.146 165 Y CA 1.586 59.712 58.100 0.044 0.000 1.182 165 Y CB -0.078 38.417 38.460 0.059 0.000 0.983 165 Y HN 0.221 nan 8.280 nan 0.000 0.524 166 D N -0.665 119.839 120.400 0.172 0.000 2.149 166 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 166 D C 2.309 178.591 176.300 -0.031 0.000 0.990 166 D CA 1.634 55.688 54.000 0.090 0.000 0.839 166 D CB -0.229 40.638 40.800 0.112 0.000 0.948 166 D HN 0.315 nan 8.370 nan 0.000 0.460 167 S N 0.125 115.801 115.700 -0.040 0.000 2.368 167 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 167 S C 2.185 176.690 174.600 -0.157 0.000 1.030 167 S CA 0.421 58.578 58.200 -0.072 0.000 0.999 167 S CB -0.066 63.104 63.200 -0.052 0.000 0.844 167 S HN 0.257 nan 8.310 nan 0.000 0.459 168 I N 1.277 121.686 120.570 -0.268 0.000 2.179 168 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 168 I C 2.466 178.383 176.117 -0.334 0.000 1.088 168 I CA 1.232 62.310 61.300 -0.370 0.000 1.357 168 I CB -0.268 37.422 38.000 -0.516 0.000 1.051 168 I HN 0.178 nan 8.210 nan 0.000 0.409 169 K N 1.608 121.762 120.400 -0.410 0.000 2.020 169 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 169 K C 1.915 178.447 176.600 -0.115 0.000 1.050 169 K CA 1.789 57.937 56.287 -0.233 0.000 0.929 169 K CB -0.365 32.051 32.500 -0.139 0.000 0.714 169 K HN 0.232 nan 8.250 nan 0.000 0.443 170 I N 0.426 120.939 120.570 -0.094 0.000 2.163 170 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 170 I C 2.372 178.458 176.117 -0.051 0.000 1.085 170 I CA 1.379 62.648 61.300 -0.052 0.000 1.347 170 I CB -0.514 37.465 38.000 -0.035 0.000 1.044 170 I HN 0.316 nan 8.210 nan 0.000 0.408 171 A N 0.885 123.659 122.820 -0.076 0.000 1.845 171 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 171 A C 2.342 179.898 177.584 -0.048 0.000 1.195 171 A CA 1.859 53.858 52.037 -0.064 0.000 0.616 171 A CB -0.547 18.395 19.000 -0.098 0.000 0.832 171 A HN 0.319 nan 8.150 nan 0.000 0.443 172 K N -0.658 119.705 120.400 -0.062 0.000 2.148 172 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 172 K C 1.344 177.937 176.600 -0.012 0.000 1.050 172 K CA 1.291 57.562 56.287 -0.027 0.000 0.942 172 K CB -0.207 32.280 32.500 -0.023 0.000 0.724 172 K HN 0.365 nan 8.250 nan 0.000 0.446 173 D N 0.475 120.862 120.400 -0.020 0.000 2.263 173 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 173 D C 1.407 177.704 176.300 -0.005 0.000 0.971 173 D CA 0.829 54.824 54.000 -0.008 0.000 0.867 173 D CB 0.062 40.857 40.800 -0.009 0.000 0.929 173 D HN 0.216 nan 8.370 nan 0.000 0.492 174 A N -0.918 121.897 122.820 -0.007 0.000 2.238 174 A HA 0.478 4.798 4.320 -0.000 0.000 0.210 174 A C 1.783 179.370 177.584 0.005 0.000 1.179 174 A CA 1.060 53.097 52.037 -0.001 0.000 0.827 174 A CB 0.215 19.215 19.000 0.000 0.000 0.856 174 A HN 0.240 nan 8.150 nan 0.000 0.488 175 G N -1.779 107.024 108.800 0.005 0.000 2.211 175 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 175 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 175 G C 0.174 175.083 174.900 0.014 0.000 0.997 175 G CA -0.110 44.995 45.100 0.010 0.000 0.652 175 G HN 0.682 nan 8.290 nan 0.000 0.500 176 V N 2.850 122.771 119.914 0.011 0.000 2.509 176 V HA 0.169 4.289 4.120 -0.000 0.000 0.297 176 V C 1.484 177.592 176.094 0.022 0.000 1.014 176 V CA 0.298 62.606 62.300 0.014 0.000 1.127 176 V CB 0.392 32.214 31.823 -0.002 0.000 0.925 176 V HN 0.427 nan 8.190 nan 0.000 0.480 177 R N 3.422 123.941 120.500 0.031 0.000 2.694 177 R HA 0.049 4.389 4.340 -0.000 0.000 0.268 177 R C 0.944 177.278 176.300 0.057 0.000 1.061 177 R CA -0.564 55.562 56.100 0.043 0.000 1.133 177 R CB 0.357 30.680 30.300 0.038 0.000 1.020 177 R HN 0.677 nan 8.270 nan 0.000 0.475 178 D N 2.235 122.689 120.400 0.090 0.000 2.116 178 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 178 D C 1.196 177.567 176.300 0.118 0.000 0.998 178 D CA 1.743 55.859 54.000 0.193 0.000 0.836 178 D CB 0.123 41.013 40.800 0.150 0.000 0.951 178 D HN 0.532 nan 8.370 nan 0.000 0.449 179 E N 0.125 120.254 120.200 -0.119 0.000 2.463 179 E HA -0.067 4.283 4.350 -0.000 0.000 0.201 179 E C 0.910 177.513 176.600 0.005 0.000 1.045 179 E CA 0.404 56.590 56.400 -0.357 0.000 0.872 179 E CB -0.279 29.060 29.700 -0.602 0.000 0.797 179 E HN 0.358 nan 8.360 nan 0.000 0.538 180 N N -0.248 118.479 118.700 0.044 0.000 2.235 180 N HA 0.175 4.915 4.740 -0.000 0.000 0.209 180 N C -0.543 174.993 175.510 0.043 0.000 1.122 180 N CA -0.153 52.932 53.050 0.060 0.000 0.845 180 N CB 0.577 39.088 38.487 0.041 0.000 1.004 180 N HN 0.051 nan 8.380 nan 0.000 0.499 181 I N 1.564 122.179 120.570 0.074 0.000 2.359 181 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 181 I C -0.540 175.599 176.117 0.035 0.000 0.987 181 I CA -0.547 60.738 61.300 -0.025 0.000 1.225 181 I CB 1.490 39.332 38.000 -0.262 0.000 1.366 181 I HN -0.162 nan 8.210 nan 0.000 0.466 182 I N 6.476 127.016 120.570 -0.049 0.000 2.498 182 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 182 I C -0.887 175.195 176.117 -0.058 0.000 1.032 182 I CA -0.803 60.478 61.300 -0.032 0.000 1.073 182 I CB 2.042 39.950 38.000 -0.152 0.000 1.251 182 I HN 0.242 nan 8.210 nan 0.000 0.426 183 L N 4.942 126.173 121.223 0.013 0.000 2.344 183 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 183 L C -0.325 176.554 176.870 0.015 0.000 1.035 183 L CA -0.126 54.718 54.840 0.007 0.000 0.807 183 L CB 1.121 43.217 42.059 0.063 0.000 1.237 183 L HN 0.505 nan 8.230 nan 0.000 0.442 184 D N 2.217 122.613 120.400 -0.005 0.000 2.936 184 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 184 D C -2.227 174.076 176.300 0.004 0.000 1.248 184 D CA -1.373 52.621 54.000 -0.010 0.000 0.903 184 D CB 3.195 43.956 40.800 -0.064 0.000 1.544 184 D HN 0.196 nan 8.370 nan 0.000 0.543 185 P HA 0.067 nan 4.420 nan 0.000 0.226 185 P C 0.776 178.097 177.300 0.034 0.000 1.153 185 P CA 0.950 64.049 63.100 -0.001 0.000 0.777 185 P CB 0.258 31.942 31.700 -0.027 0.000 0.794 186 G N 0.730 109.539 108.800 0.016 0.000 2.289 186 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.280 186 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.280 186 G C -0.004 175.006 174.900 0.184 0.000 1.089 186 G CA -0.565 44.554 45.100 0.032 0.000 0.939 186 G HN 0.206 nan 8.290 nan 0.000 0.499 187 I N 0.166 120.788 120.570 0.086 0.000 2.668 187 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 187 I C 1.725 177.853 176.117 0.019 0.000 1.168 187 I CA 2.005 63.270 61.300 -0.059 0.000 1.424 187 I CB -0.004 37.874 38.000 -0.203 0.000 1.377 187 I HN 1.345 nan 8.210 nan 0.000 0.560 188 G N 5.982 114.715 108.800 -0.112 0.000 2.195 188 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.224 188 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.224 188 G C -0.096 174.580 174.900 -0.374 0.000 0.990 188 G CA -0.543 44.424 45.100 -0.221 0.000 0.639 188 G HN 0.413 nan 8.290 nan 0.000 0.514 189 F N 0.425 120.326 119.950 -0.082 0.000 2.467 189 F HA 0.674 5.201 4.527 0.000 0.000 0.336 189 F C 1.009 176.790 175.800 -0.032 0.000 1.123 189 F CA -0.272 57.671 58.000 -0.096 0.000 0.964 189 F CB 2.009 40.889 39.000 -0.201 0.000 1.136 189 F HN 1.003 nan 8.300 nan 0.000 0.447 190 A N 2.568 125.466 122.820 0.131 0.000 2.745 190 A HA -0.243 4.077 4.320 -0.000 0.000 0.296 190 A C -0.159 177.575 177.584 0.250 0.000 1.500 190 A CA 0.944 53.078 52.037 0.162 0.000 0.766 190 A CB -2.134 16.962 19.000 0.160 0.000 1.030 190 A HN 0.711 nan 8.150 nan 0.000 0.489 191 K N 0.039 120.515 120.400 0.127 0.000 2.553 191 K HA 0.469 4.789 4.320 -0.000 0.000 0.250 191 K C 0.266 176.871 176.600 0.008 0.000 0.953 191 K CA -0.031 56.303 56.287 0.077 0.000 0.800 191 K CB 1.786 34.272 32.500 -0.023 0.000 1.243 191 K HN 0.579 nan 8.250 nan 0.000 0.435 192 T N -0.421 114.142 114.554 0.015 0.000 2.855 192 T HA 0.087 4.437 4.350 -0.000 0.000 0.314 192 T C -1.741 172.916 174.700 -0.071 0.000 1.077 192 T CA -1.150 60.934 62.100 -0.027 0.000 1.095 192 T CB 0.464 69.323 68.868 -0.015 0.000 0.987 192 T HN 0.194 nan 8.240 nan 0.000 0.546 193 P HA -0.171 nan 4.420 nan 0.000 0.218 193 P C 1.374 178.634 177.300 -0.066 0.000 1.154 193 P CA 1.307 64.320 63.100 -0.145 0.000 0.872 193 P CB 0.080 31.459 31.700 -0.534 0.000 0.790 194 E N -1.027 119.126 120.200 -0.079 0.000 2.299 194 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 194 E C 1.939 178.522 176.600 -0.028 0.000 0.998 194 E CA 0.433 56.827 56.400 -0.010 0.000 0.851 194 E CB -0.020 29.681 29.700 0.001 0.000 0.795 194 E HN 0.351 nan 8.360 nan 0.000 0.492 195 Q N 0.062 119.824 119.800 -0.063 0.000 2.123 195 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 195 Q C 1.878 177.784 176.000 -0.156 0.000 0.966 195 Q CA 0.757 56.492 55.803 -0.114 0.000 0.845 195 Q CB 0.111 28.772 28.738 -0.128 0.000 0.907 195 Q HN 0.184 nan 8.270 nan 0.000 0.439 196 N N 0.651 119.246 118.700 -0.174 0.000 2.120 196 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 196 N C 1.811 177.188 175.510 -0.223 0.000 1.024 196 N CA 1.027 53.882 53.050 -0.325 0.000 0.852 196 N CB -0.144 37.986 38.487 -0.594 0.000 1.003 196 N HN 0.237 nan 8.380 nan 0.000 0.424 197 L N 1.123 122.332 121.223 -0.024 0.000 2.083 197 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 197 L C 2.451 179.332 176.870 0.019 0.000 1.083 197 L CA 1.107 56.000 54.840 0.089 0.000 0.752 197 L CB -0.324 41.819 42.059 0.141 0.000 0.899 197 L HN 0.224 nan 8.230 nan 0.000 0.433 198 E N 0.227 120.410 120.200 -0.029 0.000 2.072 198 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 198 E C 2.256 178.814 176.600 -0.071 0.000 0.985 198 E CA 1.008 57.381 56.400 -0.045 0.000 0.801 198 E CB 0.040 29.701 29.700 -0.065 0.000 0.750 198 E HN 0.448 nan 8.360 nan 0.000 0.452 199 A N 1.112 123.861 122.820 -0.117 0.000 1.908 199 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 199 A C 2.150 179.689 177.584 -0.075 0.000 1.181 199 A CA 1.547 53.507 52.037 -0.129 0.000 0.627 199 A CB -0.412 18.480 19.000 -0.180 0.000 0.818 199 A HN 0.260 nan 8.150 nan 0.000 0.445 200 M N -1.073 118.495 119.600 -0.054 0.000 2.117 200 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 200 M C 2.200 178.513 176.300 0.021 0.000 1.065 200 M CA 1.742 57.047 55.300 0.008 0.000 1.114 200 M CB -1.106 31.542 32.600 0.080 0.000 1.361 200 M HN 0.564 nan 8.290 nan 0.000 0.408 201 R N 0.216 120.725 120.500 0.014 0.000 2.189 201 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 201 R C 0.812 177.114 176.300 0.003 0.000 1.092 201 R CA 1.003 57.112 56.100 0.016 0.000 0.989 201 R CB 0.120 30.428 30.300 0.014 0.000 0.876 201 R HN 0.404 nan 8.270 nan 0.000 0.457 202 N N 0.104 118.797 118.700 -0.011 0.000 2.235 202 N HA 0.034 4.774 4.740 -0.000 0.000 0.231 202 N C 0.882 176.384 175.510 -0.013 0.000 1.177 202 N CA -0.082 52.959 53.050 -0.015 0.000 0.874 202 N CB 0.692 39.160 38.487 -0.030 0.000 1.097 202 N HN 0.208 nan 8.380 nan 0.000 0.518 203 L N 1.658 122.879 121.223 -0.004 0.000 2.089 203 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 203 L C 2.661 179.543 176.870 0.020 0.000 1.079 203 L CA 1.535 56.379 54.840 0.007 0.000 0.758 203 L CB -0.195 41.878 42.059 0.023 0.000 0.891 203 L HN 0.289 nan 8.230 nan 0.000 0.433 204 E N 0.077 120.289 120.200 0.020 0.000 2.267 204 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 204 E C 1.689 178.304 176.600 0.026 0.000 0.998 204 E CA 1.307 57.722 56.400 0.025 0.000 0.830 204 E CB -0.451 29.259 29.700 0.016 0.000 0.751 204 E HN 0.627 nan 8.360 nan 0.000 0.491 205 Q N 0.372 120.181 119.800 0.016 0.000 2.291 205 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 205 Q C 2.455 178.476 176.000 0.035 0.000 0.976 205 Q CA 0.904 56.717 55.803 0.017 0.000 0.875 205 Q CB -0.142 28.597 28.738 0.002 0.000 0.927 205 Q HN 0.357 nan 8.270 nan 0.000 0.450 206 L N 0.736 121.985 121.223 0.044 0.000 2.191 206 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 206 L C 1.599 178.538 176.870 0.115 0.000 1.103 206 L CA 0.558 55.443 54.840 0.076 0.000 0.769 206 L CB -0.471 41.633 42.059 0.076 0.000 0.908 206 L HN 0.285 nan 8.230 nan 0.000 0.438 207 N N 0.187 118.946 118.700 0.097 0.000 2.364 207 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 207 N C 1.849 177.408 175.510 0.082 0.000 1.022 207 N CA 1.548 54.661 53.050 0.105 0.000 0.883 207 N CB -0.420 38.104 38.487 0.060 0.000 0.965 207 N HN 0.395 nan 8.380 nan 0.000 0.438 208 V N -1.356 118.597 119.914 0.066 0.000 3.078 208 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 208 V C 1.844 177.992 176.094 0.089 0.000 1.122 208 V CA 0.975 63.305 62.300 0.051 0.000 1.141 208 V CB -0.730 31.113 31.823 0.034 0.000 0.735 208 V HN 0.154 nan 8.190 nan 0.000 0.498 209 L N 1.182 122.497 121.223 0.154 0.000 2.217 209 L HA 0.228 4.568 4.340 -0.000 0.000 0.211 209 L C 2.183 179.182 176.870 0.214 0.000 1.107 209 L CA 1.349 56.339 54.840 0.249 0.000 0.783 209 L CB -1.071 41.192 42.059 0.340 0.000 0.919 209 L HN 0.665 nan 8.230 nan 0.000 0.442 210 G N -1.346 107.539 108.800 0.142 0.000 2.176 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 210 G C -0.120 174.823 174.900 0.071 0.000 0.986 210 G CA -0.333 44.767 45.100 -0.001 0.000 0.643 210 G HN 0.294 nan 8.290 nan 0.000 0.522 211 Y N 0.377 120.925 120.300 0.413 0.000 2.487 211 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 211 Y C -1.904 174.185 175.900 0.316 0.000 1.076 211 Y CA -2.523 55.785 58.100 0.347 0.000 1.115 211 Y CB 1.368 39.932 38.460 0.173 0.000 1.235 211 Y HN -0.063 nan 8.280 nan 0.000 0.468 212 P HA 0.062 nan 4.420 nan 0.000 0.268 212 P C -1.117 176.324 177.300 0.236 0.000 1.208 212 P CA -0.034 63.071 63.100 0.008 0.000 0.777 212 P CB 0.594 32.160 31.700 -0.223 0.000 0.875 213 V N 2.869 122.946 119.914 0.272 0.000 2.540 213 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 213 V C -0.247 176.024 176.094 0.295 0.000 1.035 213 V CA -0.683 61.758 62.300 0.234 0.000 0.873 213 V CB 1.700 33.639 31.823 0.192 0.000 0.992 213 V HN 0.347 nan 8.190 nan 0.000 0.428 214 L N 5.599 126.939 121.223 0.195 0.000 2.307 214 L HA 0.750 5.090 4.340 -0.000 0.000 0.284 214 L C -1.011 175.922 176.870 0.105 0.000 1.023 214 L CA -0.256 54.691 54.840 0.177 0.000 0.810 214 L CB 1.483 43.526 42.059 -0.026 0.000 1.231 214 L HN 0.617 nan 8.230 nan 0.000 0.423 215 L N 4.764 126.060 121.223 0.121 0.000 2.313 215 L HA 0.844 5.184 4.340 -0.000 0.000 0.283 215 L C 0.016 176.940 176.870 0.090 0.000 1.013 215 L CA 0.049 54.944 54.840 0.092 0.000 0.816 215 L CB 1.573 43.691 42.059 0.098 0.000 1.236 215 L HN 0.744 nan 8.230 nan 0.000 0.419 216 G N 1.606 110.456 108.800 0.084 0.000 2.866 216 G HA2 0.449 4.409 3.960 -0.000 0.000 0.318 216 G HA3 0.449 4.409 3.960 -0.000 0.000 0.318 216 G C 0.179 175.166 174.900 0.146 0.000 1.336 216 G CA 0.254 45.415 45.100 0.101 0.000 1.067 216 G HN 0.732 nan 8.290 nan 0.000 0.515 217 T N -1.852 112.810 114.554 0.179 0.000 3.058 217 T HA 0.272 4.622 4.350 -0.000 0.000 0.278 217 T C 1.090 175.954 174.700 0.272 0.000 0.974 217 T CA -0.058 62.213 62.100 0.284 0.000 0.893 217 T CB 0.465 69.546 68.868 0.354 0.000 1.138 217 T HN 0.406 nan 8.240 nan 0.000 0.529 218 S N 2.017 117.847 115.700 0.217 0.000 2.555 218 S HA 0.185 4.655 4.470 -0.000 0.000 0.293 218 S C 0.895 175.648 174.600 0.255 0.000 1.248 218 S CA -0.064 58.285 58.200 0.250 0.000 1.096 218 S CB -0.447 62.942 63.200 0.315 0.000 0.881 218 S HN 0.580 nan 8.310 nan 0.000 0.498 219 R N 1.173 121.748 120.500 0.125 0.000 3.946 219 R HA -0.167 4.173 4.340 -0.000 0.000 0.329 219 R C -0.118 176.205 176.300 0.038 0.000 1.209 219 R CA 1.246 57.358 56.100 0.019 0.000 0.909 219 R CB -1.576 28.655 30.300 -0.114 0.000 1.355 219 R HN 0.614 nan 8.270 nan 0.000 0.539 220 K N -0.091 120.379 120.400 0.116 0.000 2.120 220 K HA 0.200 4.520 4.320 -0.000 0.000 0.245 220 K C 1.249 177.927 176.600 0.131 0.000 1.024 220 K CA 0.034 56.419 56.287 0.164 0.000 0.906 220 K CB 0.527 33.212 32.500 0.308 0.000 1.051 220 K HN -0.066 nan 8.250 nan 0.000 0.491 221 S N 1.051 116.834 115.700 0.139 0.000 2.374 221 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 221 S C 1.699 176.397 174.600 0.162 0.000 1.037 221 S CA 1.924 60.189 58.200 0.110 0.000 1.024 221 S CB -0.460 62.786 63.200 0.077 0.000 0.861 221 S HN 0.695 nan 8.310 nan 0.000 0.456 222 F N 1.103 121.068 119.950 0.024 0.000 2.333 222 F HA 0.033 4.560 4.527 0.000 0.000 0.300 222 F C 1.698 177.554 175.800 0.093 0.000 1.083 222 F CA 0.643 58.680 58.000 0.063 0.000 1.395 222 F CB -0.537 38.479 39.000 0.027 0.000 1.056 222 F HN 0.102 nan 8.300 nan 0.000 0.529 223 I N 1.360 121.556 120.570 -0.623 0.000 2.286 223 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 223 I C 2.915 178.912 176.117 -0.200 0.000 1.104 223 I CA 1.245 62.234 61.300 -0.518 0.000 1.397 223 I CB -1.168 36.553 38.000 -0.466 0.000 1.072 223 I HN 0.345 nan 8.210 nan 0.000 0.417 224 G N 0.071 108.812 108.800 -0.099 0.000 2.418 224 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 224 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 224 G C 1.645 176.541 174.900 -0.007 0.000 1.158 224 G CA 0.929 46.004 45.100 -0.041 0.000 0.771 224 G HN 0.461 nan 8.290 nan 0.000 0.545 225 H N 0.288 119.336 119.070 -0.037 0.000 2.352 225 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 225 H C 2.487 177.802 175.328 -0.022 0.000 1.097 225 H CA 1.762 57.804 56.048 -0.009 0.000 1.311 225 H CB 0.006 29.788 29.762 0.033 0.000 1.377 225 H HN 0.205 nan 8.280 nan 0.000 0.504 226 V N 1.244 121.049 119.914 -0.181 0.000 2.283 226 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 226 V C 2.847 178.835 176.094 -0.177 0.000 1.039 226 V CA 1.409 63.578 62.300 -0.218 0.000 1.016 226 V CB -0.363 31.402 31.823 -0.097 0.000 0.650 226 V HN 0.336 nan 8.190 nan 0.000 0.449 227 L N -0.222 120.919 121.223 -0.136 0.000 2.558 227 L HA 0.136 4.476 4.340 -0.000 0.000 0.225 227 L C 0.797 177.613 176.870 -0.090 0.000 1.128 227 L CA 0.422 55.199 54.840 -0.105 0.000 0.868 227 L CB -0.364 41.637 42.059 -0.097 0.000 1.006 227 L HN 0.448 nan 8.230 nan 0.000 0.454 228 D N 1.365 121.707 120.400 -0.096 0.000 2.803 228 D HA -0.222 4.418 4.640 -0.000 0.000 0.233 228 D C -0.843 175.426 176.300 -0.051 0.000 1.182 228 D CA 0.794 54.752 54.000 -0.069 0.000 0.726 228 D CB -0.900 39.858 40.800 -0.069 0.000 0.987 228 D HN 0.149 nan 8.370 nan 0.000 0.412 229 L N 0.755 121.948 121.223 -0.049 0.000 2.472 229 L HA 0.604 4.944 4.340 -0.000 0.000 0.260 229 L C -1.957 174.889 176.870 -0.040 0.000 0.963 229 L CA -1.851 52.963 54.840 -0.044 0.000 0.829 229 L CB 2.374 44.403 42.059 -0.051 0.000 1.348 229 L HN -0.082 nan 8.230 nan 0.000 0.408 230 P HA 0.040 nan 4.420 nan 0.000 0.275 230 P C 0.856 178.130 177.300 -0.043 0.000 1.266 230 P CA -0.287 62.793 63.100 -0.033 0.000 0.793 230 P CB 1.219 32.901 31.700 -0.029 0.000 1.074 231 V N 0.719 120.606 119.914 -0.045 0.000 2.324 231 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 231 V C 2.122 178.170 176.094 -0.077 0.000 1.060 231 V CA 2.644 64.906 62.300 -0.063 0.000 1.042 231 V CB -1.171 30.612 31.823 -0.067 0.000 0.650 231 V HN 0.737 nan 8.190 nan 0.000 0.450 232 E N -0.526 119.635 120.200 -0.066 0.000 2.502 232 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 232 E C 0.855 177.424 176.600 -0.052 0.000 1.062 232 E CA 0.556 56.918 56.400 -0.064 0.000 0.867 232 E CB -0.138 29.529 29.700 -0.054 0.000 0.888 232 E HN 0.702 nan 8.360 nan 0.000 0.510 233 E N 1.150 121.320 120.200 -0.050 0.000 2.651 233 E HA 0.214 4.564 4.350 -0.000 0.000 0.213 233 E C 0.080 176.650 176.600 -0.050 0.000 1.028 233 E CA -0.153 56.220 56.400 -0.044 0.000 1.183 233 E CB 0.454 30.130 29.700 -0.040 0.000 1.188 233 E HN 0.258 nan 8.360 nan 0.000 0.444 234 R N 0.321 120.788 120.500 -0.054 0.000 2.652 234 R HA 0.276 4.616 4.340 -0.000 0.000 0.372 234 R C 1.681 177.955 176.300 -0.043 0.000 1.104 234 R CA -0.092 55.971 56.100 -0.061 0.000 1.072 234 R CB 0.404 30.661 30.300 -0.072 0.000 1.367 234 R HN 0.078 nan 8.270 nan 0.000 0.577 235 L N 1.051 122.256 121.223 -0.031 0.000 2.005 235 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 235 L C 1.479 178.341 176.870 -0.013 0.000 1.072 235 L CA 1.832 56.665 54.840 -0.012 0.000 0.744 235 L CB 0.190 42.244 42.059 -0.008 0.000 0.895 235 L HN 0.094 nan 8.230 nan 0.000 0.433 236 E N 0.009 120.196 120.200 -0.022 0.000 2.077 236 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 236 E C 2.022 178.602 176.600 -0.033 0.000 0.989 236 E CA 1.248 57.634 56.400 -0.023 0.000 0.800 236 E CB -0.788 28.897 29.700 -0.026 0.000 0.746 236 E HN 0.614 nan 8.360 nan 0.000 0.452 237 G N 0.211 108.978 108.800 -0.056 0.000 2.446 237 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 237 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 237 G C 1.686 176.541 174.900 -0.076 0.000 1.168 237 G CA 1.512 46.557 45.100 -0.092 0.000 0.771 237 G HN 0.262 nan 8.290 nan 0.000 0.551 238 T N 1.105 115.634 114.554 -0.043 0.000 2.684 238 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 238 T C 2.485 177.202 174.700 0.028 0.000 1.036 238 T CA 1.619 63.726 62.100 0.012 0.000 1.148 238 T CB -0.776 68.119 68.868 0.045 0.000 0.863 238 T HN 0.386 nan 8.240 nan 0.000 0.436 239 G N 1.421 110.231 108.800 0.016 0.000 2.529 239 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 239 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 239 G C 1.865 176.778 174.900 0.022 0.000 1.177 239 G CA 1.192 46.304 45.100 0.020 0.000 0.773 239 G HN 0.610 nan 8.290 nan 0.000 0.573 240 A N 0.497 123.323 122.820 0.009 0.000 1.908 240 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 240 A C 2.669 180.277 177.584 0.040 0.000 1.181 240 A CA 3.144 55.190 52.037 0.015 0.000 0.627 240 A CB -1.180 17.818 19.000 -0.003 0.000 0.818 240 A HN 0.662 nan 8.150 nan 0.000 0.445 241 T N -3.026 111.561 114.554 0.055 0.000 2.857 241 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 241 T C 1.697 176.458 174.700 0.102 0.000 1.048 241 T CA 1.342 63.509 62.100 0.112 0.000 1.139 241 T CB -0.734 68.249 68.868 0.191 0.000 0.874 241 T HN 0.064 nan 8.240 nan 0.000 0.455 242 V N 1.183 121.146 119.914 0.083 0.000 2.295 242 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 242 V C 3.176 179.305 176.094 0.058 0.000 1.049 242 V CA 1.695 64.039 62.300 0.073 0.000 1.024 242 V CB -0.999 30.862 31.823 0.064 0.000 0.648 242 V HN 0.671 nan 8.190 nan 0.000 0.447 243 C N -0.662 118.666 119.300 0.047 0.000 2.436 243 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 243 C C 2.636 177.650 174.990 0.040 0.000 1.241 243 C CA 1.101 60.142 59.018 0.037 0.000 1.721 243 C CB -1.076 26.681 27.740 0.028 0.000 2.043 243 C HN 0.587 nan 8.230 nan 0.000 0.472 244 L N 1.832 123.083 121.223 0.047 0.000 2.042 244 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 244 L C 2.431 179.331 176.870 0.051 0.000 1.076 244 L CA 2.373 57.242 54.840 0.047 0.000 0.749 244 L CB -1.351 40.742 42.059 0.056 0.000 0.893 244 L HN 0.364 nan 8.230 nan 0.000 0.432 245 G N -0.357 108.481 108.800 0.062 0.000 2.446 245 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 245 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 245 G C 1.648 176.582 174.900 0.057 0.000 1.168 245 G CA 1.231 46.371 45.100 0.065 0.000 0.771 245 G HN 0.473 nan 8.290 nan 0.000 0.551 246 I N 0.231 120.831 120.570 0.050 0.000 2.252 246 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 246 I C 2.681 178.817 176.117 0.031 0.000 1.102 246 I CA 1.110 62.433 61.300 0.039 0.000 1.385 246 I CB -0.179 37.839 38.000 0.031 0.000 1.064 246 I HN 0.158 nan 8.210 nan 0.000 0.414 247 E N 1.610 121.827 120.200 0.029 0.000 2.265 247 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 247 E C 1.625 178.238 176.600 0.023 0.000 0.996 247 E CA 1.166 57.579 56.400 0.021 0.000 0.832 247 E CB 0.114 29.825 29.700 0.019 0.000 0.756 247 E HN 0.457 nan 8.360 nan 0.000 0.491 248 K N -1.242 119.177 120.400 0.032 0.000 2.404 248 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 248 K C 0.724 177.350 176.600 0.042 0.000 1.023 248 K CA 0.494 56.800 56.287 0.033 0.000 1.094 248 K CB 0.689 33.210 32.500 0.035 0.000 0.841 248 K HN 0.193 nan 8.250 nan 0.000 0.523 249 G N 1.936 110.765 108.800 0.048 0.000 2.135 249 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.183 249 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.183 249 G C 0.220 175.183 174.900 0.105 0.000 1.004 249 G CA -0.201 44.939 45.100 0.067 0.000 0.677 249 G HN 0.376 nan 8.290 nan 0.000 0.512 250 C N -0.596 118.758 119.300 0.090 0.000 2.605 250 C HA 0.842 5.302 4.460 -0.000 0.000 0.404 250 C C 1.408 176.431 174.990 0.055 0.000 1.284 250 C CA -0.145 58.938 59.018 0.108 0.000 2.199 250 C CB 1.429 29.235 27.740 0.109 0.000 2.647 250 C HN 0.356 nan 8.230 nan 0.000 0.604 251 E N 0.463 120.673 120.200 0.018 0.000 2.364 251 E HA 0.312 4.662 4.350 -0.000 0.000 0.196 251 E C -0.439 175.811 176.600 -0.585 0.000 0.990 251 E CA 0.627 56.844 56.400 -0.304 0.000 0.886 251 E CB 0.145 29.559 29.700 -0.477 0.000 0.866 251 E HN 0.761 nan 8.360 nan 0.000 0.493 252 F N -0.571 119.381 119.950 0.003 0.000 2.588 252 F HA 0.480 5.007 4.527 -0.000 0.000 0.310 252 F C -0.518 175.295 175.800 0.020 0.000 1.082 252 F CA -1.699 56.304 58.000 0.004 0.000 0.929 252 F CB 1.603 40.594 39.000 -0.014 0.000 1.254 252 F HN -0.322 nan 8.300 nan 0.000 0.455 253 V N -0.064 119.979 119.914 0.214 0.000 2.735 253 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 253 V C -0.866 175.293 176.094 0.109 0.000 1.061 253 V CA -1.008 61.377 62.300 0.140 0.000 0.913 253 V CB 1.915 33.800 31.823 0.103 0.000 1.005 253 V HN 0.901 nan 8.190 nan 0.000 0.428 254 R N 3.397 123.941 120.500 0.073 0.000 2.239 254 R HA 0.760 5.100 4.340 -0.000 0.000 0.332 254 R C -0.967 175.331 176.300 -0.003 0.000 0.988 254 R CA -0.289 55.823 56.100 0.021 0.000 0.859 254 R CB 1.451 31.752 30.300 0.001 0.000 1.148 254 R HN 1.127 nan 8.270 nan 0.000 0.482 255 V N 1.024 120.919 119.914 -0.031 0.000 2.962 255 V HA 0.417 4.537 4.120 -0.000 0.000 0.313 255 V C -0.030 176.019 176.094 -0.075 0.000 1.099 255 V CA -0.745 61.547 62.300 -0.014 0.000 0.971 255 V CB 1.990 33.842 31.823 0.048 0.000 1.028 255 V HN 0.824 nan 8.190 nan 0.000 0.430 256 H N 0.351 119.452 119.070 0.052 0.000 2.355 256 H HA 0.205 4.761 4.556 0.000 0.000 0.303 256 H C 0.273 175.635 175.328 0.057 0.000 1.061 256 H CA 1.677 57.763 56.048 0.063 0.000 1.368 256 H CB 0.272 30.068 29.762 0.057 0.000 1.412 256 H HN 0.709 nan 8.280 nan 0.000 0.523 257 D N 1.411 121.917 120.400 0.177 0.000 2.563 257 D HA 0.041 4.681 4.640 -0.000 0.000 0.222 257 D C 0.980 177.314 176.300 0.057 0.000 1.145 257 D CA 0.029 54.091 54.000 0.103 0.000 1.001 257 D CB 1.174 42.022 40.800 0.078 0.000 1.049 257 D HN 0.107 nan 8.370 nan 0.000 0.515 258 V N 1.801 121.736 119.914 0.036 0.000 2.261 258 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 258 V C 2.595 178.681 176.094 -0.013 0.000 1.047 258 V CA 1.691 63.986 62.300 -0.008 0.000 1.015 258 V CB -0.304 31.488 31.823 -0.051 0.000 0.642 258 V HN 0.417 nan 8.190 nan 0.000 0.446 259 K N 0.157 120.554 120.400 -0.006 0.000 2.020 259 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 259 K C 2.096 178.696 176.600 0.000 0.000 1.050 259 K CA 2.338 58.620 56.287 -0.008 0.000 0.929 259 K CB -0.162 32.337 32.500 -0.001 0.000 0.714 259 K HN 0.488 nan 8.250 nan 0.000 0.443 260 E N 0.009 120.215 120.200 0.010 0.000 2.072 260 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 260 E C 2.009 178.618 176.600 0.015 0.000 0.985 260 E CA 1.426 57.833 56.400 0.013 0.000 0.801 260 E CB -0.037 29.673 29.700 0.016 0.000 0.750 260 E HN 0.291 nan 8.360 nan 0.000 0.452 261 M N 0.199 119.811 119.600 0.020 0.000 2.254 261 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 261 M C 2.141 178.453 176.300 0.020 0.000 1.066 261 M CA 1.154 56.470 55.300 0.026 0.000 1.123 261 M CB -0.851 31.770 32.600 0.036 0.000 1.388 261 M HN -0.026 nan 8.290 nan 0.000 0.425 262 S N 0.382 116.085 115.700 0.005 0.000 2.368 262 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 262 S C 2.012 176.619 174.600 0.012 0.000 1.030 262 S CA 1.121 59.322 58.200 0.001 0.000 0.999 262 S CB -0.199 62.981 63.200 -0.034 0.000 0.844 262 S HN 0.456 nan 8.310 nan 0.000 0.459 263 R N 0.538 121.042 120.500 0.008 0.000 2.081 263 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 263 R C 2.463 178.771 176.300 0.013 0.000 1.131 263 R CA 1.342 57.448 56.100 0.009 0.000 0.960 263 R CB -0.321 29.983 30.300 0.006 0.000 0.856 263 R HN 0.399 nan 8.270 nan 0.000 0.436 264 M N -0.174 119.436 119.600 0.015 0.000 2.132 264 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 264 M C 2.515 178.827 176.300 0.021 0.000 1.065 264 M CA 1.592 56.902 55.300 0.017 0.000 1.122 264 M CB -0.268 32.344 32.600 0.020 0.000 1.365 264 M HN 0.247 nan 8.290 nan 0.000 0.411 265 A N 0.269 123.105 122.820 0.026 0.000 1.902 265 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 265 A C 2.121 179.720 177.584 0.025 0.000 1.181 265 A CA 1.909 53.964 52.037 0.030 0.000 0.623 265 A CB -0.623 18.402 19.000 0.042 0.000 0.818 265 A HN 0.440 nan 8.150 nan 0.000 0.443 266 K N -1.446 118.970 120.400 0.026 0.000 2.057 266 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 266 K C 2.008 178.616 176.600 0.013 0.000 1.049 266 K CA 1.791 58.091 56.287 0.021 0.000 0.931 266 K CB -0.207 32.306 32.500 0.023 0.000 0.714 266 K HN 0.374 nan 8.250 nan 0.000 0.440 267 M N 0.338 119.945 119.600 0.012 0.000 2.175 267 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 267 M C 1.769 178.073 176.300 0.008 0.000 1.063 267 M CA 1.374 56.679 55.300 0.009 0.000 1.119 267 M CB -0.029 32.576 32.600 0.008 0.000 1.377 267 M HN 0.138 nan 8.290 nan 0.000 0.415 268 M N 0.094 119.700 119.600 0.010 0.000 2.086 268 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 268 M C 1.665 177.968 176.300 0.005 0.000 1.067 268 M CA 1.687 56.993 55.300 0.010 0.000 1.116 268 M CB -1.681 30.928 32.600 0.015 0.000 1.348 268 M HN 0.209 nan 8.290 nan 0.000 0.407 269 D N 0.711 121.113 120.400 0.004 0.000 2.133 269 D HA -0.143 4.497 4.640 -0.000 0.000 0.192 269 D C 1.980 178.277 176.300 -0.004 0.000 1.001 269 D CA 1.906 55.905 54.000 -0.002 0.000 0.844 269 D CB -0.355 40.442 40.800 -0.005 0.000 0.944 269 D HN 0.374 nan 8.370 nan 0.000 0.447 270 A N 0.352 123.171 122.820 -0.001 0.000 1.902 270 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 270 A C 2.296 179.878 177.584 -0.002 0.000 1.181 270 A CA 1.449 53.485 52.037 -0.002 0.000 0.623 270 A CB -0.474 18.526 19.000 0.000 0.000 0.818 270 A HN 0.156 nan 8.150 nan 0.000 0.443 271 M N -0.369 119.231 119.600 -0.001 0.000 2.123 271 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 271 M C 2.218 178.517 176.300 -0.003 0.000 1.069 271 M CA 1.762 57.062 55.300 -0.001 0.000 1.133 271 M CB -0.559 32.042 32.600 0.001 0.000 1.356 271 M HN 0.651 nan 8.290 nan 0.000 0.415 272 I N -2.035 118.534 120.570 -0.002 0.000 2.756 272 I HA 0.109 4.279 4.170 -0.000 0.000 0.262 272 I C 1.175 177.286 176.117 -0.009 0.000 1.225 272 I CA 1.023 62.321 61.300 -0.005 0.000 1.472 272 I CB -0.822 37.176 38.000 -0.003 0.000 1.094 272 I HN 0.511 nan 8.210 nan 0.000 0.454 273 G N 1.823 110.617 108.800 -0.009 0.000 2.132 273 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.234 273 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.234 273 G C 0.322 175.213 174.900 -0.015 0.000 0.989 273 G CA 0.394 45.486 45.100 -0.012 0.000 0.676 273 G HN 0.640 nan 8.290 nan 0.000 0.522 274 K N 0.000 120.391 120.400 -0.014 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 274 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543