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 2w48_1_B DATA FIRST_RESID 3 DATA SEQUENCE NSDDIRLIVK IAQLYYEQDM TQAQIARELG IYRTTISRLL KRGREQGIVT DATA SEQUENCE IAINYDYNEN LWLEQQLKQK FGLKEAVVAS SDGLLEEEQL SAMGQHGALL DATA SEQUENCE VDRLLEPGDI IGFSWGRAVR SLVENLPQRS QSRQVICVPI IGGPSGKLES DATA SEQUENCE RYHVNTLTYG AAARLKAESH LADFPALLDN PLIRNGIMQS QHFKTISSYW DATA SEQUENCE DSLDVALVGI GSPAIRDGAN WHAFYGSEES DDLNARHVAG DICSRFYDIN DATA SEQUENCE GGLVDTNMSE KTLSIEMAKL RQARYSIGIA MGEEKYSGIL GALHGRYINC DATA SEQUENCE LVTNRETAEL LLK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 4 S N 0.733 116.432 115.700 -0.002 0.000 2.373 4 S HA 0.017 4.486 4.470 -0.001 0.000 0.219 4 S C 0.838 175.436 174.600 -0.003 0.000 1.377 4 S CA 0.737 58.936 58.200 -0.002 0.000 1.021 4 S CB 0.020 63.218 63.200 -0.003 0.000 0.777 4 S HN 0.357 nan 8.310 nan 0.000 0.463 5 D N 0.178 120.575 120.400 -0.006 0.000 2.259 5 D HA 0.012 4.651 4.640 -0.001 0.000 0.216 5 D C 1.276 177.572 176.300 -0.006 0.000 0.961 5 D CA 0.565 54.562 54.000 -0.006 0.000 0.878 5 D CB -0.386 40.408 40.800 -0.009 0.000 1.009 5 D HN 0.249 nan 8.370 nan 0.000 0.490 6 D N 0.592 120.987 120.400 -0.008 0.000 2.097 6 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 6 D C 2.155 178.453 176.300 -0.003 0.000 0.989 6 D CA 1.066 55.061 54.000 -0.008 0.000 0.827 6 D CB -0.510 40.284 40.800 -0.010 0.000 0.966 6 D HN 0.428 nan 8.370 nan 0.000 0.456 7 I N -0.381 120.189 120.570 -0.000 0.000 2.454 7 I HA -0.125 4.044 4.170 -0.001 0.000 0.254 7 I C 2.007 178.128 176.117 0.006 0.000 1.156 7 I CA 1.235 62.538 61.300 0.004 0.000 1.433 7 I CB -0.284 37.719 38.000 0.005 0.000 1.082 7 I HN -0.243 nan 8.210 nan 0.000 0.432 8 R N 0.846 121.348 120.500 0.003 0.000 2.170 8 R HA -0.092 4.247 4.340 -0.001 0.000 0.242 8 R C 2.081 178.385 176.300 0.007 0.000 1.145 8 R CA 1.746 57.849 56.100 0.005 0.000 0.984 8 R CB -0.836 29.465 30.300 0.002 0.000 0.869 8 R HN 0.665 nan 8.270 nan 0.000 0.455 9 L N -0.774 120.452 121.223 0.004 0.000 2.145 9 L HA 0.036 4.376 4.340 -0.001 0.000 0.201 9 L C 1.849 178.725 176.870 0.009 0.000 1.075 9 L CA 0.920 55.762 54.840 0.004 0.000 0.773 9 L CB -0.141 41.915 42.059 -0.004 0.000 0.936 9 L HN 0.153 nan 8.230 nan 0.000 0.451 10 I N -0.603 119.973 120.570 0.010 0.000 2.248 10 I HA -0.318 3.851 4.170 -0.001 0.000 0.248 10 I C 2.417 178.556 176.117 0.037 0.000 1.107 10 I CA 1.117 62.428 61.300 0.018 0.000 1.373 10 I CB -0.504 37.507 38.000 0.019 0.000 1.055 10 I HN 0.094 nan 8.210 nan 0.000 0.418 11 V N 0.764 120.699 119.914 0.034 0.000 2.358 11 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 11 V C 2.571 178.694 176.094 0.048 0.000 1.047 11 V CA 1.883 64.209 62.300 0.043 0.000 1.035 11 V CB -0.611 31.229 31.823 0.029 0.000 0.658 11 V HN 0.395 nan 8.190 nan 0.000 0.452 12 K N -0.142 120.279 120.400 0.034 0.000 2.026 12 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 12 K C 2.093 178.718 176.600 0.042 0.000 1.048 12 K CA 1.663 57.969 56.287 0.033 0.000 0.929 12 K CB -0.211 32.302 32.500 0.020 0.000 0.713 12 K HN 0.379 nan 8.250 nan 0.000 0.439 13 I N 0.619 121.209 120.570 0.034 0.000 2.252 13 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 13 I C 2.397 178.550 176.117 0.060 0.000 1.102 13 I CA 1.058 62.373 61.300 0.026 0.000 1.385 13 I CB -0.305 37.690 38.000 -0.008 0.000 1.064 13 I HN 0.255 nan 8.210 nan 0.000 0.414 14 A N 1.137 124.017 122.820 0.101 0.000 1.877 14 A HA -0.274 4.045 4.320 -0.001 0.000 0.216 14 A C 2.259 179.997 177.584 0.258 0.000 1.186 14 A CA 1.921 54.096 52.037 0.230 0.000 0.620 14 A CB -0.778 18.371 19.000 0.247 0.000 0.822 14 A HN 0.621 nan 8.150 nan 0.000 0.443 15 Q N 0.078 119.974 119.800 0.160 0.000 2.084 15 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 15 Q C 1.976 178.044 176.000 0.113 0.000 0.978 15 Q CA 1.634 57.520 55.803 0.138 0.000 0.844 15 Q CB -0.702 28.087 28.738 0.085 0.000 0.898 15 Q HN 0.610 nan 8.270 nan 0.000 0.426 16 L N -0.511 120.763 121.223 0.084 0.000 1.989 16 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 16 L C 2.643 179.547 176.870 0.058 0.000 1.071 16 L CA 1.774 56.651 54.840 0.061 0.000 0.749 16 L CB -0.924 41.166 42.059 0.052 0.000 0.890 16 L HN 0.204 nan 8.230 nan 0.000 0.431 17 Y N -0.201 120.031 120.300 -0.112 0.000 2.207 17 Y HA -0.292 4.258 4.550 -0.001 0.000 0.287 17 Y C 2.280 178.012 175.900 -0.279 0.000 1.156 17 Y CA 1.668 59.616 58.100 -0.254 0.000 1.182 17 Y CB -0.137 38.060 38.460 -0.438 0.000 0.979 17 Y HN 0.041 nan 8.280 nan 0.000 0.521 18 Y N -0.982 119.366 120.300 0.079 0.000 2.353 18 Y HA 0.069 4.618 4.550 -0.001 0.000 0.294 18 Y C 2.355 178.236 175.900 -0.031 0.000 1.135 18 Y CA 0.949 59.041 58.100 -0.013 0.000 1.176 18 Y CB -0.535 37.961 38.460 0.060 0.000 1.124 18 Y HN -0.006 nan 8.280 nan 0.000 0.537 19 E N 0.108 120.405 120.200 0.162 0.000 2.072 19 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 19 E C 1.549 178.170 176.600 0.035 0.000 0.985 19 E CA 1.378 57.828 56.400 0.083 0.000 0.801 19 E CB -0.041 29.704 29.700 0.076 0.000 0.750 19 E HN 0.543 nan 8.360 nan 0.000 0.452 20 Q N -0.411 119.401 119.800 0.020 0.000 2.282 20 Q HA 0.001 4.340 4.340 -0.001 0.000 0.206 20 Q C -0.070 175.907 176.000 -0.040 0.000 0.878 20 Q CA 0.085 55.885 55.803 -0.005 0.000 0.944 20 Q CB 0.950 29.690 28.738 0.004 0.000 1.100 20 Q HN 0.117 nan 8.270 nan 0.000 0.509 21 D N -0.337 120.011 120.400 -0.086 0.000 2.946 21 D HA -0.194 4.446 4.640 -0.001 0.000 0.202 21 D C 0.046 176.256 176.300 -0.149 0.000 1.068 21 D CA 0.895 54.808 54.000 -0.145 0.000 1.011 21 D CB -0.826 39.921 40.800 -0.089 0.000 1.105 21 D HN 0.350 nan 8.370 nan 0.000 0.425 22 M N 1.402 120.949 119.600 -0.090 0.000 2.249 22 M HA 0.119 4.599 4.480 -0.001 0.000 0.340 22 M C 1.024 177.304 176.300 -0.033 0.000 1.166 22 M CA 0.587 55.862 55.300 -0.042 0.000 1.115 22 M CB 0.759 33.358 32.600 -0.001 0.000 1.606 22 M HN 0.203 nan 8.290 nan 0.000 0.448 23 T N 1.743 116.299 114.554 0.004 0.000 2.814 23 T HA 0.249 4.598 4.350 -0.001 0.000 0.284 23 T C 0.670 175.452 174.700 0.137 0.000 0.998 23 T CA -0.397 61.749 62.100 0.077 0.000 0.935 23 T CB 0.886 69.778 68.868 0.040 0.000 1.167 23 T HN 0.828 nan 8.240 nan 0.000 0.545 24 Q N -0.051 119.836 119.800 0.146 0.000 2.033 24 Q HA 0.067 4.406 4.340 -0.001 0.000 0.196 24 Q C 2.739 178.756 176.000 0.028 0.000 0.970 24 Q CA 1.109 56.946 55.803 0.057 0.000 0.828 24 Q CB -0.575 28.163 28.738 -0.000 0.000 0.895 24 Q HN 0.874 nan 8.270 nan 0.000 0.440 25 A N 1.701 124.536 122.820 0.025 0.000 2.024 25 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 25 A C 1.998 179.591 177.584 0.015 0.000 1.164 25 A CA 1.901 53.945 52.037 0.012 0.000 0.643 25 A CB -0.462 18.541 19.000 0.006 0.000 0.806 25 A HN 0.548 nan 8.150 nan 0.000 0.451 26 Q N -1.297 118.515 119.800 0.021 0.000 2.297 26 Q HA 0.235 4.574 4.340 -0.001 0.000 0.203 26 Q C 1.991 178.004 176.000 0.023 0.000 0.931 26 Q CA 0.695 56.509 55.803 0.019 0.000 0.885 26 Q CB -0.384 28.363 28.738 0.015 0.000 0.991 26 Q HN 0.532 nan 8.270 nan 0.000 0.498 27 I N 1.290 121.879 120.570 0.032 0.000 2.286 27 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 27 I C 2.089 178.219 176.117 0.021 0.000 1.115 27 I CA 1.216 62.534 61.300 0.031 0.000 1.392 27 I CB -0.094 37.933 38.000 0.045 0.000 1.065 27 I HN 0.396 nan 8.210 nan 0.000 0.418 28 A N 0.188 123.021 122.820 0.021 0.000 2.067 28 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 28 A C 2.341 179.944 177.584 0.032 0.000 1.156 28 A CA 0.908 52.962 52.037 0.028 0.000 0.683 28 A CB -0.452 18.568 19.000 0.033 0.000 0.808 28 A HN 0.397 nan 8.150 nan 0.000 0.455 29 R N -0.324 120.191 120.500 0.025 0.000 2.062 29 R HA -0.076 4.263 4.340 -0.001 0.000 0.226 29 R C 1.747 178.059 176.300 0.020 0.000 1.125 29 R CA 1.184 57.297 56.100 0.022 0.000 0.966 29 R CB -0.112 30.198 30.300 0.016 0.000 0.861 29 R HN 0.388 nan 8.270 nan 0.000 0.433 30 E N 0.536 120.746 120.200 0.018 0.000 2.160 30 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 30 E C 1.479 178.087 176.600 0.014 0.000 0.991 30 E CA 1.128 57.537 56.400 0.015 0.000 0.810 30 E CB 0.090 29.799 29.700 0.015 0.000 0.742 30 E HN 0.422 nan 8.360 nan 0.000 0.466 31 L N -0.818 120.414 121.223 0.016 0.000 2.857 31 L HA 0.307 4.647 4.340 -0.001 0.000 0.249 31 L C 1.068 177.946 176.870 0.014 0.000 1.172 31 L CA 0.090 54.938 54.840 0.012 0.000 0.980 31 L CB 0.314 42.379 42.059 0.010 0.000 1.299 31 L HN 0.089 nan 8.230 nan 0.000 0.535 32 G N 1.963 110.778 108.800 0.024 0.000 2.233 32 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.270 32 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.270 32 G C 0.353 175.279 174.900 0.043 0.000 1.011 32 G CA 1.157 46.276 45.100 0.032 0.000 0.762 32 G HN 0.530 nan 8.290 nan 0.000 0.511 33 I N -4.121 116.481 120.570 0.054 0.000 3.573 33 I HA 0.705 4.874 4.170 -0.001 0.000 0.285 33 I C 0.630 176.880 176.117 0.222 0.000 1.203 33 I CA -1.984 59.363 61.300 0.077 0.000 1.033 33 I CB 0.980 38.984 38.000 0.007 0.000 1.348 33 I HN -0.058 nan 8.210 nan 0.000 0.525 34 Y N 0.461 120.752 120.300 -0.016 0.000 2.301 34 Y HA 0.247 4.796 4.550 -0.001 0.000 0.328 34 Y C 1.593 177.480 175.900 -0.023 0.000 1.242 34 Y CA -0.581 57.509 58.100 -0.017 0.000 1.323 34 Y CB 1.453 39.903 38.460 -0.016 0.000 1.266 34 Y HN 0.526 nan 8.280 nan 0.000 0.527 35 R N 0.248 120.762 120.500 0.022 0.000 2.073 35 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 35 R C 1.755 178.056 176.300 0.002 0.000 1.120 35 R CA 1.868 57.963 56.100 -0.008 0.000 0.967 35 R CB -0.341 29.931 30.300 -0.047 0.000 0.862 35 R HN 0.768 nan 8.270 nan 0.000 0.436 36 T N 0.065 114.623 114.554 0.007 0.000 2.746 36 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 36 T C 1.613 176.345 174.700 0.053 0.000 1.039 36 T CA 1.973 64.089 62.100 0.026 0.000 1.142 36 T CB -0.237 68.659 68.868 0.046 0.000 0.866 36 T HN 0.358 nan 8.240 nan 0.000 0.444 37 T N 2.074 116.697 114.554 0.115 0.000 2.821 37 T HA -0.003 4.346 4.350 -0.001 0.000 0.267 37 T C 1.868 176.580 174.700 0.019 0.000 1.046 37 T CA 0.626 62.772 62.100 0.076 0.000 1.139 37 T CB -0.188 68.735 68.868 0.092 0.000 0.871 37 T HN 0.217 nan 8.240 nan 0.000 0.454 38 I N 1.595 122.169 120.570 0.007 0.000 2.226 38 I HA -0.106 4.063 4.170 -0.001 0.000 0.245 38 I C 2.558 178.621 176.117 -0.089 0.000 1.100 38 I CA 1.259 62.529 61.300 -0.049 0.000 1.374 38 I CB -1.397 36.561 38.000 -0.070 0.000 1.057 38 I HN 0.219 nan 8.210 nan 0.000 0.413 39 S N 0.512 116.167 115.700 -0.074 0.000 2.368 39 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 39 S C 2.099 176.667 174.600 -0.053 0.000 1.030 39 S CA 1.029 59.178 58.200 -0.085 0.000 0.999 39 S CB -0.389 62.779 63.200 -0.053 0.000 0.844 39 S HN 0.379 nan 8.310 nan 0.000 0.459 40 R N 0.912 121.397 120.500 -0.025 0.000 2.083 40 R HA -0.009 4.330 4.340 -0.001 0.000 0.237 40 R C 2.224 178.513 176.300 -0.018 0.000 1.137 40 R CA 1.165 57.258 56.100 -0.012 0.000 0.951 40 R CB -0.408 29.894 30.300 0.003 0.000 0.851 40 R HN 0.369 nan 8.270 nan 0.000 0.434 41 L N 0.464 121.671 121.223 -0.026 0.000 2.046 41 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 41 L C 2.423 179.278 176.870 -0.026 0.000 1.077 41 L CA 1.063 55.889 54.840 -0.023 0.000 0.747 41 L CB -0.327 41.717 42.059 -0.026 0.000 0.896 41 L HN 0.307 nan 8.230 nan 0.000 0.432 42 L N -0.147 121.041 121.223 -0.060 0.000 2.046 42 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 42 L C 2.665 179.534 176.870 -0.002 0.000 1.077 42 L CA 1.274 56.083 54.840 -0.052 0.000 0.747 42 L CB -0.387 41.566 42.059 -0.177 0.000 0.896 42 L HN 0.241 nan 8.230 nan 0.000 0.432 43 K N 0.357 120.749 120.400 -0.014 0.000 2.057 43 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 43 K C 2.349 178.957 176.600 0.013 0.000 1.049 43 K CA 1.207 57.498 56.287 0.007 0.000 0.931 43 K CB -0.167 32.334 32.500 0.001 0.000 0.714 43 K HN 0.014 nan 8.250 nan 0.000 0.440 44 R N 0.068 120.572 120.500 0.007 0.000 2.081 44 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 44 R C 2.162 178.472 176.300 0.016 0.000 1.131 44 R CA 1.906 58.011 56.100 0.009 0.000 0.960 44 R CB -0.875 29.427 30.300 0.004 0.000 0.856 44 R HN 0.422 nan 8.270 nan 0.000 0.436 45 G N 0.556 109.370 108.800 0.023 0.000 2.418 45 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 45 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 45 G C 1.688 176.607 174.900 0.032 0.000 1.158 45 G CA 0.596 45.716 45.100 0.033 0.000 0.771 45 G HN 0.319 nan 8.290 nan 0.000 0.545 46 R N 0.112 120.637 120.500 0.041 0.000 2.073 46 R HA -0.017 4.322 4.340 -0.001 0.000 0.234 46 R C 2.591 178.903 176.300 0.019 0.000 1.134 46 R CA 1.418 57.537 56.100 0.031 0.000 0.952 46 R CB -0.205 30.123 30.300 0.046 0.000 0.850 46 R HN 0.418 nan 8.270 nan 0.000 0.433 47 E N 0.120 120.332 120.200 0.019 0.000 2.077 47 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 47 E C 1.728 178.335 176.600 0.011 0.000 0.989 47 E CA 1.152 57.561 56.400 0.015 0.000 0.800 47 E CB 0.070 29.779 29.700 0.014 0.000 0.746 47 E HN 0.467 nan 8.360 nan 0.000 0.452 48 Q N -0.913 118.893 119.800 0.011 0.000 2.403 48 Q HA 0.064 4.403 4.340 -0.001 0.000 0.203 48 Q C 0.891 176.894 176.000 0.006 0.000 0.932 48 Q CA 0.430 56.238 55.803 0.008 0.000 0.945 48 Q CB 0.879 29.622 28.738 0.008 0.000 1.045 48 Q HN 0.400 nan 8.270 nan 0.000 0.511 49 G N 1.024 109.827 108.800 0.005 0.000 2.143 49 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.249 49 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.249 49 G C 0.741 175.640 174.900 -0.002 0.000 0.981 49 G CA 0.328 45.428 45.100 0.000 0.000 0.665 49 G HN 0.393 nan 8.290 nan 0.000 0.528 50 I N -0.184 120.389 120.570 0.004 0.000 2.226 50 I HA -0.001 4.169 4.170 -0.001 0.000 0.245 50 I C 1.523 177.637 176.117 -0.004 0.000 1.100 50 I CA 1.933 63.236 61.300 0.005 0.000 1.374 50 I CB -0.512 37.498 38.000 0.017 0.000 1.057 50 I HN 0.443 nan 8.210 nan 0.000 0.413 51 V N -0.560 119.347 119.914 -0.013 0.000 2.588 51 V HA 0.641 4.760 4.120 -0.001 0.000 0.304 51 V C -0.547 175.507 176.094 -0.067 0.000 1.042 51 V CA -0.325 61.941 62.300 -0.056 0.000 0.877 51 V CB 1.648 33.422 31.823 -0.081 0.000 0.996 51 V HN 0.211 nan 8.190 nan 0.000 0.425 52 T N 4.357 118.861 114.554 -0.083 0.000 2.861 52 T HA 0.809 5.159 4.350 -0.001 0.000 0.287 52 T C -0.644 173.997 174.700 -0.098 0.000 1.003 52 T CA -0.499 61.559 62.100 -0.070 0.000 0.977 52 T CB 1.464 70.306 68.868 -0.043 0.000 0.996 52 T HN 1.261 nan 8.240 nan 0.000 0.448 53 I N 0.020 120.536 120.570 -0.090 0.000 2.460 53 I HA 0.907 5.076 4.170 -0.001 0.000 0.298 53 I C -0.167 175.908 176.117 -0.069 0.000 0.989 53 I CA -2.133 59.108 61.300 -0.098 0.000 1.173 53 I CB 0.961 38.903 38.000 -0.097 0.000 1.338 53 I HN 0.910 nan 8.210 nan 0.000 0.456 54 A N 6.273 129.049 122.820 -0.073 0.000 2.355 54 A HA 0.884 5.203 4.320 -0.001 0.000 0.317 54 A C -0.763 176.760 177.584 -0.102 0.000 1.094 54 A CA -0.525 51.470 52.037 -0.070 0.000 0.764 54 A CB 0.824 19.798 19.000 -0.043 0.000 1.230 54 A HN 0.747 nan 8.150 nan 0.000 0.448 55 I N 2.174 122.641 120.570 -0.171 0.000 2.362 55 I HA 0.213 4.383 4.170 -0.001 0.000 0.289 55 I C -0.103 175.846 176.117 -0.281 0.000 0.994 55 I CA -0.630 60.494 61.300 -0.292 0.000 1.158 55 I CB 1.748 39.386 38.000 -0.603 0.000 1.315 55 I HN 0.612 nan 8.210 nan 0.000 0.451 56 N N 5.967 124.587 118.700 -0.133 0.000 2.895 56 N HA 0.091 4.830 4.740 -0.001 0.000 0.277 56 N C 0.768 176.307 175.510 0.049 0.000 1.185 56 N CA 0.283 53.344 53.050 0.017 0.000 1.106 56 N CB -0.013 38.575 38.487 0.168 0.000 1.422 56 N HN 0.467 nan 8.380 nan 0.000 0.521 57 Y N 0.041 120.392 120.300 0.084 0.000 2.193 57 Y HA -0.201 4.349 4.550 -0.001 0.000 0.285 57 Y C 1.084 177.036 175.900 0.087 0.000 1.166 57 Y CA 0.842 58.985 58.100 0.072 0.000 1.181 57 Y CB 0.333 38.822 38.460 0.049 0.000 0.976 57 Y HN 0.317 nan 8.280 nan 0.000 0.520 58 D N -1.196 119.347 120.400 0.238 0.000 2.352 58 D HA -0.078 4.561 4.640 -0.001 0.000 0.236 58 D C 1.159 177.538 176.300 0.131 0.000 1.148 58 D CA 0.127 54.219 54.000 0.153 0.000 0.844 58 D CB -0.598 40.262 40.800 0.099 0.000 0.933 58 D HN 0.393 nan 8.370 nan 0.000 0.507 59 Y N 1.323 121.659 120.300 0.061 0.000 2.241 59 Y HA -0.299 4.250 4.550 -0.001 0.000 0.286 59 Y C 1.876 177.807 175.900 0.052 0.000 1.166 59 Y CA 1.556 59.681 58.100 0.040 0.000 1.203 59 Y CB 0.048 38.528 38.460 0.033 0.000 0.977 59 Y HN -0.042 nan 8.280 nan 0.000 0.529 60 N N -0.277 118.518 118.700 0.158 0.000 2.148 60 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 60 N C 1.562 177.112 175.510 0.066 0.000 1.031 60 N CA 1.648 54.763 53.050 0.109 0.000 0.848 60 N CB -0.100 38.458 38.487 0.118 0.000 1.005 60 N HN 0.327 nan 8.380 nan 0.000 0.427 61 E N 0.188 120.429 120.200 0.068 0.000 2.077 61 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 61 E C 1.534 178.207 176.600 0.121 0.000 0.989 61 E CA 0.926 57.393 56.400 0.111 0.000 0.800 61 E CB -0.230 29.517 29.700 0.079 0.000 0.746 61 E HN 0.323 nan 8.360 nan 0.000 0.452 62 N N 0.391 119.102 118.700 0.018 0.000 2.104 62 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 62 N C 1.572 177.037 175.510 -0.074 0.000 1.024 62 N CA 0.738 53.761 53.050 -0.046 0.000 0.853 62 N CB -0.339 38.074 38.487 -0.125 0.000 1.008 62 N HN 0.111 nan 8.380 nan 0.000 0.424 63 L N -0.554 120.594 121.223 -0.126 0.000 2.056 63 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 63 L C 2.009 178.891 176.870 0.019 0.000 1.078 63 L CA 1.407 56.168 54.840 -0.132 0.000 0.749 63 L CB -1.127 40.788 42.059 -0.239 0.000 0.901 63 L HN 0.291 nan 8.230 nan 0.000 0.433 64 W N 0.144 121.396 121.300 -0.079 0.000 2.355 64 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 64 W C 2.310 178.811 176.519 -0.031 0.000 1.206 64 W CA 1.967 59.288 57.345 -0.040 0.000 1.284 64 W CB -0.340 29.107 29.460 -0.023 0.000 1.145 64 W HN 0.119 nan 8.180 nan 0.000 0.502 65 L N 0.508 121.768 121.223 0.062 0.000 2.127 65 L HA -0.250 4.089 4.340 -0.001 0.000 0.211 65 L C 2.360 179.136 176.870 -0.157 0.000 1.089 65 L CA 1.789 56.571 54.840 -0.096 0.000 0.757 65 L CB -0.807 41.277 42.059 0.042 0.000 0.899 65 L HN 0.079 nan 8.230 nan 0.000 0.434 66 E N -0.437 119.692 120.200 -0.118 0.000 2.072 66 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 66 E C 2.247 178.767 176.600 -0.134 0.000 0.985 66 E CA 1.050 57.386 56.400 -0.107 0.000 0.801 66 E CB -0.027 29.617 29.700 -0.094 0.000 0.750 66 E HN 0.586 nan 8.360 nan 0.000 0.452 67 Q N 0.153 119.838 119.800 -0.191 0.000 2.123 67 Q HA -0.162 4.177 4.340 -0.001 0.000 0.199 67 Q C 2.099 177.936 176.000 -0.271 0.000 0.966 67 Q CA 0.838 56.521 55.803 -0.200 0.000 0.845 67 Q CB 0.038 28.663 28.738 -0.188 0.000 0.907 67 Q HN 0.101 nan 8.270 nan 0.000 0.439 68 Q N 0.736 120.271 119.800 -0.442 0.000 2.046 68 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 68 Q C 1.970 177.851 176.000 -0.197 0.000 0.975 68 Q CA 1.223 56.772 55.803 -0.424 0.000 0.836 68 Q CB -0.153 28.193 28.738 -0.653 0.000 0.896 68 Q HN 0.328 nan 8.270 nan 0.000 0.428 69 L N 0.107 121.271 121.223 -0.098 0.000 2.012 69 L HA -0.283 4.057 4.340 -0.001 0.000 0.210 69 L C 2.185 179.125 176.870 0.116 0.000 1.073 69 L CA 1.621 56.522 54.840 0.101 0.000 0.748 69 L CB -0.483 41.606 42.059 0.050 0.000 0.891 69 L HN 0.214 nan 8.230 nan 0.000 0.431 70 K N -0.479 119.923 120.400 0.002 0.000 2.074 70 K HA -0.263 4.056 4.320 -0.001 0.000 0.209 70 K C 2.199 178.784 176.600 -0.024 0.000 1.048 70 K CA 1.581 57.867 56.287 -0.001 0.000 0.926 70 K CB -0.154 32.327 32.500 -0.032 0.000 0.713 70 K HN 0.317 nan 8.250 nan 0.000 0.444 71 Q N 0.774 120.523 119.800 -0.085 0.000 2.020 71 Q HA -0.161 4.178 4.340 -0.001 0.000 0.198 71 Q C 2.145 178.045 176.000 -0.166 0.000 0.974 71 Q CA 1.475 57.207 55.803 -0.117 0.000 0.829 71 Q CB 0.083 28.732 28.738 -0.149 0.000 0.894 71 Q HN 0.149 nan 8.270 nan 0.000 0.433 72 K N -0.567 119.674 120.400 -0.265 0.000 2.063 72 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 72 K C 1.117 177.335 176.600 -0.638 0.000 1.048 72 K CA 1.528 57.485 56.287 -0.550 0.000 0.928 72 K CB 0.027 32.007 32.500 -0.867 0.000 0.713 72 K HN 0.154 nan 8.250 nan 0.000 0.442 73 F N -0.886 119.027 119.950 -0.062 0.000 2.706 73 F HA 0.316 4.842 4.527 -0.002 0.000 0.308 73 F C 1.003 176.767 175.800 -0.061 0.000 1.095 73 F CA 0.070 58.036 58.000 -0.058 0.000 1.244 73 F CB 1.145 40.099 39.000 -0.078 0.000 1.063 73 F HN 0.160 nan 8.300 nan 0.000 0.582 74 G N 2.132 110.967 108.800 0.059 0.000 2.272 74 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.280 74 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.280 74 G C -0.011 174.905 174.900 0.025 0.000 1.067 74 G CA -0.266 44.845 45.100 0.019 0.000 0.902 74 G HN 0.289 nan 8.290 nan 0.000 0.500 75 L N -0.760 120.490 121.223 0.045 0.000 2.426 75 L HA 0.255 4.594 4.340 -0.001 0.000 0.271 75 L C 2.018 178.896 176.870 0.013 0.000 1.169 75 L CA -0.382 54.471 54.840 0.022 0.000 0.836 75 L CB 0.527 42.599 42.059 0.022 0.000 1.112 75 L HN 0.136 nan 8.230 nan 0.000 0.465 76 K N 1.523 121.932 120.400 0.016 0.000 2.026 76 K HA -0.063 4.256 4.320 -0.001 0.000 0.208 76 K C -0.023 176.619 176.600 0.070 0.000 1.048 76 K CA 1.325 57.636 56.287 0.040 0.000 0.929 76 K CB 0.131 32.662 32.500 0.052 0.000 0.713 76 K HN 0.630 nan 8.250 nan 0.000 0.439 77 E N -1.631 118.611 120.200 0.070 0.000 2.445 77 E HA 0.600 4.949 4.350 -0.001 0.000 0.279 77 E C -1.626 174.980 176.600 0.009 0.000 1.018 77 E CA -0.907 55.517 56.400 0.041 0.000 0.816 77 E CB 2.178 31.907 29.700 0.048 0.000 1.356 77 E HN 0.071 nan 8.360 nan 0.000 0.462 78 A N 0.566 123.378 122.820 -0.012 0.000 2.555 78 A HA 0.558 4.878 4.320 -0.001 0.000 0.297 78 A C -1.386 176.172 177.584 -0.043 0.000 1.060 78 A CA -0.610 51.408 52.037 -0.031 0.000 0.710 78 A CB 1.664 20.643 19.000 -0.034 0.000 1.282 78 A HN 0.549 nan 8.150 nan 0.000 0.399 79 V N 0.712 120.599 119.914 -0.046 0.000 2.656 79 V HA 0.882 5.002 4.120 -0.001 0.000 0.307 79 V C -1.341 174.711 176.094 -0.070 0.000 1.051 79 V CA -0.568 61.696 62.300 -0.060 0.000 0.893 79 V CB 1.678 33.482 31.823 -0.031 0.000 0.999 79 V HN 1.034 nan 8.190 nan 0.000 0.426 80 V N 6.068 125.920 119.914 -0.103 0.000 2.349 80 V HA 0.798 4.917 4.120 -0.001 0.000 0.284 80 V C 0.718 176.731 176.094 -0.136 0.000 1.014 80 V CA 0.079 62.325 62.300 -0.089 0.000 0.826 80 V CB 1.082 32.865 31.823 -0.066 0.000 1.009 80 V HN 1.342 nan 8.190 nan 0.000 0.431 81 A N 4.150 126.910 122.820 -0.100 0.000 2.340 81 A HA 0.749 5.068 4.320 -0.001 0.000 0.268 81 A C 0.699 178.261 177.584 -0.036 0.000 1.100 81 A CA -0.280 51.698 52.037 -0.099 0.000 0.803 81 A CB 0.568 19.581 19.000 0.022 0.000 1.043 81 A HN 0.933 nan 8.150 nan 0.000 0.488 82 S N 1.084 116.774 115.700 -0.017 0.000 2.614 82 S HA 0.653 5.122 4.470 -0.001 0.000 0.265 82 S C 0.457 175.079 174.600 0.037 0.000 1.303 82 S CA 0.087 58.299 58.200 0.019 0.000 1.000 82 S CB 0.866 64.091 63.200 0.041 0.000 0.935 82 S HN 1.922 nan 8.310 nan 0.000 0.551 83 S N -0.941 114.782 115.700 0.038 0.000 2.873 83 S HA 0.461 4.930 4.470 -0.001 0.000 0.303 83 S C -0.546 174.074 174.600 0.033 0.000 1.222 83 S CA -0.037 58.183 58.200 0.034 0.000 0.923 83 S CB -0.143 63.072 63.200 0.026 0.000 1.286 83 S HN 0.863 nan 8.310 nan 0.000 0.571 84 D N -0.234 120.183 120.400 0.027 0.000 2.739 84 D HA -0.084 4.555 4.640 -0.001 0.000 0.230 84 D C 0.488 176.803 176.300 0.025 0.000 1.167 84 D CA 1.891 55.905 54.000 0.022 0.000 0.640 84 D CB -1.388 39.422 40.800 0.018 0.000 1.045 84 D HN 1.219 nan 8.370 nan 0.000 0.421 85 G N -0.930 107.889 108.800 0.032 0.000 5.284 85 G HA2 0.468 4.427 3.960 -0.001 0.000 0.236 85 G HA3 0.468 4.427 3.960 -0.001 0.000 0.236 85 G C -0.594 174.329 174.900 0.039 0.000 0.870 85 G CA -0.282 44.840 45.100 0.036 0.000 0.724 85 G HN 0.213 nan 8.290 nan 0.000 0.336 86 L N -0.188 121.056 121.223 0.034 0.000 2.671 86 L HA 0.723 5.062 4.340 -0.001 0.000 0.259 86 L C -0.506 176.381 176.870 0.028 0.000 1.021 86 L CA -0.997 53.863 54.840 0.034 0.000 0.871 86 L CB 1.699 43.782 42.059 0.040 0.000 1.472 86 L HN 0.119 nan 8.230 nan 0.000 0.410 87 L N -1.794 119.446 121.223 0.029 0.000 2.299 87 L HA 0.804 5.143 4.340 -0.001 0.000 0.268 87 L C 1.234 178.120 176.870 0.027 0.000 1.012 87 L CA -0.345 54.511 54.840 0.026 0.000 0.816 87 L CB 0.324 42.397 42.059 0.024 0.000 1.355 87 L HN 0.709 nan 8.230 nan 0.000 0.457 88 E N 0.516 120.731 120.200 0.025 0.000 2.045 88 E HA -0.332 4.017 4.350 -0.001 0.000 0.212 88 E C 1.756 178.375 176.600 0.031 0.000 1.039 88 E CA 2.368 58.783 56.400 0.026 0.000 0.860 88 E CB -0.287 29.428 29.700 0.025 0.000 0.776 88 E HN 0.850 nan 8.360 nan 0.000 0.467 89 E N 0.081 120.303 120.200 0.037 0.000 2.265 89 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 89 E C 1.725 178.351 176.600 0.043 0.000 0.996 89 E CA 1.481 57.908 56.400 0.045 0.000 0.832 89 E CB -0.049 29.682 29.700 0.050 0.000 0.756 89 E HN 0.536 nan 8.360 nan 0.000 0.491 90 E N -0.519 119.705 120.200 0.039 0.000 2.158 90 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 90 E C 1.973 178.599 176.600 0.043 0.000 0.982 90 E CA 0.510 56.934 56.400 0.040 0.000 0.823 90 E CB 0.012 29.735 29.700 0.038 0.000 0.766 90 E HN 0.246 nan 8.360 nan 0.000 0.468 91 Q N 0.526 120.349 119.800 0.039 0.000 2.096 91 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 91 Q C 2.316 178.340 176.000 0.041 0.000 0.982 91 Q CA 1.010 56.836 55.803 0.038 0.000 0.850 91 Q CB -0.296 28.460 28.738 0.029 0.000 0.901 91 Q HN 0.236 nan 8.270 nan 0.000 0.422 92 L N 0.703 121.949 121.223 0.039 0.000 2.012 92 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 92 L C 2.405 179.304 176.870 0.049 0.000 1.073 92 L CA 1.768 56.632 54.840 0.041 0.000 0.748 92 L CB -0.911 41.173 42.059 0.042 0.000 0.891 92 L HN 0.087 nan 8.230 nan 0.000 0.431 93 S N -0.498 115.232 115.700 0.049 0.000 2.382 93 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 93 S C 2.176 176.809 174.600 0.055 0.000 1.027 93 S CA 0.963 59.190 58.200 0.045 0.000 0.991 93 S CB -0.647 62.576 63.200 0.038 0.000 0.823 93 S HN 0.500 nan 8.310 nan 0.000 0.469 94 A N 2.500 125.365 122.820 0.074 0.000 1.865 94 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 94 A C 2.243 179.937 177.584 0.184 0.000 1.191 94 A CA 1.912 54.025 52.037 0.126 0.000 0.623 94 A CB -0.749 18.313 19.000 0.104 0.000 0.826 94 A HN 0.517 nan 8.150 nan 0.000 0.444 95 M N -0.699 118.969 119.600 0.113 0.000 2.132 95 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 95 M C 2.384 178.738 176.300 0.091 0.000 1.065 95 M CA 1.354 56.714 55.300 0.100 0.000 1.122 95 M CB -0.960 31.669 32.600 0.049 0.000 1.365 95 M HN 0.463 nan 8.290 nan 0.000 0.411 96 G N 0.545 109.383 108.800 0.063 0.000 2.514 96 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 96 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 96 G C 1.429 176.344 174.900 0.024 0.000 1.198 96 G CA 1.016 46.142 45.100 0.044 0.000 0.780 96 G HN 0.504 nan 8.290 nan 0.000 0.565 97 Q N -0.609 119.188 119.800 -0.005 0.000 2.045 97 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 97 Q C 2.393 178.317 176.000 -0.128 0.000 0.991 97 Q CA 1.881 57.625 55.803 -0.100 0.000 0.851 97 Q CB -0.256 28.367 28.738 -0.191 0.000 0.911 97 Q HN 0.732 nan 8.270 nan 0.000 0.418 98 H N -0.976 118.097 119.070 0.006 0.000 2.333 98 H HA -0.027 4.528 4.556 -0.002 0.000 0.302 98 H C 2.145 177.468 175.328 -0.008 0.000 1.075 98 H CA 1.129 57.177 56.048 0.001 0.000 1.348 98 H CB -0.452 29.310 29.762 0.000 0.000 1.393 98 H HN 0.391 nan 8.280 nan 0.000 0.509 99 G N 0.625 109.492 108.800 0.111 0.000 2.513 99 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.219 99 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.219 99 G C 1.941 176.854 174.900 0.022 0.000 1.160 99 G CA 1.227 46.355 45.100 0.047 0.000 0.767 99 G HN 0.528 nan 8.290 nan 0.000 0.571 100 A N 0.585 123.416 122.820 0.019 0.000 1.883 100 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 100 A C 2.499 180.080 177.584 -0.005 0.000 1.186 100 A CA 1.610 53.651 52.037 0.007 0.000 0.624 100 A CB -0.545 18.455 19.000 -0.000 0.000 0.822 100 A HN 0.379 nan 8.150 nan 0.000 0.444 101 L N -1.233 119.984 121.223 -0.010 0.000 2.012 101 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 101 L C 2.611 179.475 176.870 -0.010 0.000 1.073 101 L CA 1.534 56.369 54.840 -0.008 0.000 0.748 101 L CB -0.615 41.444 42.059 0.000 0.000 0.891 101 L HN 0.511 nan 8.230 nan 0.000 0.431 102 L N -0.470 120.751 121.223 -0.004 0.000 2.013 102 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 102 L C 2.372 179.194 176.870 -0.080 0.000 1.073 102 L CA 1.745 56.563 54.840 -0.037 0.000 0.753 102 L CB -0.404 41.635 42.059 -0.033 0.000 0.890 102 L HN -0.056 nan 8.230 nan 0.000 0.432 103 V N -0.263 119.613 119.914 -0.062 0.000 2.343 103 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 103 V C 2.350 178.405 176.094 -0.064 0.000 1.051 103 V CA 1.935 64.189 62.300 -0.076 0.000 1.036 103 V CB -0.814 30.987 31.823 -0.037 0.000 0.654 103 V HN 0.551 nan 8.190 nan 0.000 0.451 104 D N 0.650 121.029 120.400 -0.036 0.000 2.123 104 D HA -0.227 4.412 4.640 -0.001 0.000 0.196 104 D C 2.266 178.544 176.300 -0.036 0.000 0.992 104 D CA 1.718 55.703 54.000 -0.025 0.000 0.833 104 D CB -0.098 40.693 40.800 -0.015 0.000 0.954 104 D HN 0.604 nan 8.370 nan 0.000 0.455 105 R N -0.730 119.741 120.500 -0.049 0.000 2.240 105 R HA 0.069 4.408 4.340 -0.001 0.000 0.203 105 R C 1.618 177.870 176.300 -0.079 0.000 1.011 105 R CA 0.457 56.528 56.100 -0.048 0.000 1.007 105 R CB -0.231 30.048 30.300 -0.035 0.000 0.911 105 R HN 0.125 nan 8.270 nan 0.000 0.468 106 L N 0.783 121.920 121.223 -0.143 0.000 2.209 106 L HA 0.180 4.519 4.340 -0.001 0.000 0.207 106 L C 0.515 177.299 176.870 -0.143 0.000 1.094 106 L CA 0.752 55.442 54.840 -0.250 0.000 0.790 106 L CB -0.408 41.335 42.059 -0.526 0.000 0.932 106 L HN 0.112 nan 8.230 nan 0.000 0.447 107 L N -0.135 121.038 121.223 -0.084 0.000 2.506 107 L HA -0.019 4.321 4.340 -0.001 0.000 0.281 107 L C 0.224 177.098 176.870 0.007 0.000 1.228 107 L CA 1.003 55.830 54.840 -0.022 0.000 0.850 107 L CB 0.063 42.119 42.059 -0.005 0.000 1.110 107 L HN 0.168 nan 8.230 nan 0.000 0.496 108 E N 3.146 123.365 120.200 0.032 0.000 2.272 108 E HA 0.353 4.703 4.350 -0.001 0.000 0.269 108 E C -2.414 174.211 176.600 0.041 0.000 0.877 108 E CA -2.124 54.299 56.400 0.038 0.000 0.755 108 E CB 1.484 31.215 29.700 0.052 0.000 1.192 108 E HN 0.291 nan 8.360 nan 0.000 0.422 109 P HA -0.151 nan 4.420 nan 0.000 0.260 109 P C 0.643 177.970 177.300 0.045 0.000 1.147 109 P CA 1.660 64.783 63.100 0.037 0.000 0.758 109 P CB 0.229 31.948 31.700 0.031 0.000 0.744 110 G N 1.887 110.719 108.800 0.053 0.000 2.175 110 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.244 110 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.244 110 G C 0.059 175.005 174.900 0.076 0.000 0.982 110 G CA -0.267 44.871 45.100 0.063 0.000 0.641 110 G HN 0.505 nan 8.290 nan 0.000 0.527 111 D N 0.272 120.716 120.400 0.074 0.000 2.423 111 D HA 0.379 5.018 4.640 -0.001 0.000 0.238 111 D C 1.008 177.370 176.300 0.103 0.000 1.142 111 D CA 0.217 54.265 54.000 0.081 0.000 0.884 111 D CB 0.578 41.419 40.800 0.067 0.000 1.199 111 D HN 0.318 nan 8.370 nan 0.000 0.438 112 I N 3.835 124.473 120.570 0.115 0.000 2.306 112 I HA 0.165 4.334 4.170 -0.001 0.000 0.288 112 I C 0.042 176.214 176.117 0.091 0.000 1.036 112 I CA -0.593 60.791 61.300 0.142 0.000 1.221 112 I CB 0.676 38.799 38.000 0.206 0.000 1.385 112 I HN 0.055 nan 8.210 nan 0.000 0.472 113 I N 5.562 126.179 120.570 0.079 0.000 2.342 113 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 113 I C 0.810 176.888 176.117 -0.065 0.000 1.010 113 I CA -0.063 61.205 61.300 -0.055 0.000 1.308 113 I CB 1.149 39.113 38.000 -0.061 0.000 1.400 113 I HN 0.526 nan 8.210 nan 0.000 0.488 114 G N 6.018 114.689 108.800 -0.216 0.000 2.371 114 G HA2 0.671 4.631 3.960 -0.001 0.000 0.326 114 G HA3 0.671 4.631 3.960 -0.001 0.000 0.326 114 G C -1.222 173.435 174.900 -0.406 0.000 1.127 114 G CA -0.314 44.723 45.100 -0.105 0.000 0.885 114 G HN 0.390 nan 8.290 nan 0.000 0.477 115 F N 0.708 120.689 119.950 0.051 0.000 2.546 115 F HA 0.596 5.122 4.527 -0.002 0.000 0.320 115 F C 0.836 176.646 175.800 0.017 0.000 1.076 115 F CA -0.727 57.293 58.000 0.033 0.000 0.928 115 F CB 2.665 41.706 39.000 0.068 0.000 1.189 115 F HN 0.623 nan 8.300 nan 0.000 0.465 116 S N 1.766 117.541 115.700 0.125 0.000 2.713 116 S HA 0.581 5.050 4.470 -0.001 0.000 0.296 116 S C -0.771 173.885 174.600 0.093 0.000 1.114 116 S CA -0.873 57.324 58.200 -0.006 0.000 0.997 116 S CB 1.225 64.269 63.200 -0.259 0.000 1.249 116 S HN 0.760 nan 8.310 nan 0.000 0.534 117 W N -0.474 120.873 121.300 0.079 0.000 2.492 117 W HA 0.676 5.335 4.660 -0.001 0.000 0.373 117 W C 0.226 176.787 176.519 0.070 0.000 1.323 117 W CA -0.532 56.870 57.345 0.094 0.000 1.406 117 W CB -0.258 29.251 29.460 0.082 0.000 1.398 117 W HN 1.391 nan 8.180 nan 0.000 0.671 118 G N 0.518 109.686 108.800 0.612 0.000 2.555 118 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 118 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 118 G C 0.232 175.124 174.900 -0.012 0.000 1.275 118 G CA -0.285 45.043 45.100 0.380 0.000 0.871 118 G HN 0.651 nan 8.290 nan 0.000 0.603 119 R N 0.209 120.488 120.500 -0.370 0.000 2.140 119 R HA -0.145 4.194 4.340 -0.001 0.000 0.250 119 R C 3.164 179.439 176.300 -0.042 0.000 1.150 119 R CA 3.246 59.136 56.100 -0.350 0.000 0.966 119 R CB -0.408 29.715 30.300 -0.295 0.000 0.869 119 R HN 0.958 nan 8.270 nan 0.000 0.445 120 A N 0.011 122.809 122.820 -0.036 0.000 1.843 120 A HA -0.059 4.260 4.320 -0.001 0.000 0.213 120 A C 2.310 179.912 177.584 0.030 0.000 1.202 120 A CA 1.207 53.240 52.037 -0.007 0.000 0.607 120 A CB -0.584 18.391 19.000 -0.043 0.000 0.847 120 A HN 0.116 nan 8.150 nan 0.000 0.445 121 V N 0.643 120.575 119.914 0.030 0.000 2.453 121 V HA -0.295 3.825 4.120 -0.001 0.000 0.252 121 V C 2.657 178.832 176.094 0.136 0.000 1.068 121 V CA 2.417 64.766 62.300 0.081 0.000 1.070 121 V CB -0.973 30.907 31.823 0.095 0.000 0.664 121 V HN 0.692 nan 8.190 nan 0.000 0.461 122 R N 0.968 121.560 120.500 0.154 0.000 2.066 122 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 122 R C 2.570 178.948 176.300 0.131 0.000 1.131 122 R CA 1.888 58.093 56.100 0.176 0.000 0.955 122 R CB -0.471 29.998 30.300 0.281 0.000 0.851 122 R HN 0.608 nan 8.270 nan 0.000 0.432 123 S N 0.219 115.987 115.700 0.114 0.000 2.442 123 S HA -0.135 4.334 4.470 -0.001 0.000 0.236 123 S C 1.941 176.581 174.600 0.067 0.000 1.007 123 S CA 0.964 59.214 58.200 0.084 0.000 0.965 123 S CB -0.279 62.964 63.200 0.072 0.000 0.773 123 S HN 0.466 nan 8.310 nan 0.000 0.504 124 L N 0.842 122.109 121.223 0.074 0.000 2.095 124 L HA 0.037 4.376 4.340 -0.001 0.000 0.204 124 L C 2.463 179.379 176.870 0.078 0.000 1.080 124 L CA 1.002 55.883 54.840 0.068 0.000 0.759 124 L CB -0.219 41.882 42.059 0.070 0.000 0.914 124 L HN 0.232 nan 8.230 nan 0.000 0.439 125 V N -0.423 119.551 119.914 0.100 0.000 2.307 125 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 125 V C 2.472 178.591 176.094 0.041 0.000 1.045 125 V CA 1.564 63.913 62.300 0.081 0.000 1.024 125 V CB -0.681 31.179 31.823 0.061 0.000 0.651 125 V HN 0.425 nan 8.190 nan 0.000 0.449 126 E N 0.843 121.070 120.200 0.044 0.000 2.187 126 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 126 E C 1.614 178.223 176.600 0.015 0.000 1.004 126 E CA 1.717 58.134 56.400 0.029 0.000 0.813 126 E CB -0.446 29.279 29.700 0.041 0.000 0.736 126 E HN 0.702 nan 8.360 nan 0.000 0.468 127 N N -0.192 118.519 118.700 0.018 0.000 2.270 127 N HA 0.025 4.764 4.740 -0.001 0.000 0.198 127 N C -0.294 175.215 175.510 -0.002 0.000 1.117 127 N CA -0.212 52.840 53.050 0.002 0.000 0.845 127 N CB 0.294 38.779 38.487 -0.004 0.000 0.980 127 N HN -0.048 nan 8.380 nan 0.000 0.486 128 L N 1.678 122.906 121.223 0.009 0.000 2.485 128 L HA 0.176 4.515 4.340 -0.001 0.000 0.275 128 L C -1.938 174.928 176.870 -0.006 0.000 1.207 128 L CA -2.057 52.788 54.840 0.008 0.000 0.855 128 L CB -0.138 41.933 42.059 0.020 0.000 1.114 128 L HN 0.008 nan 8.230 nan 0.000 0.485 129 P HA 0.042 nan 4.420 nan 0.000 0.271 129 P C -0.783 176.509 177.300 -0.014 0.000 1.233 129 P CA -0.395 62.697 63.100 -0.013 0.000 0.764 129 P CB 0.337 32.030 31.700 -0.012 0.000 0.825 130 Q N 4.729 124.519 119.800 -0.017 0.000 2.465 130 Q HA 0.014 4.353 4.340 -0.001 0.000 0.237 130 Q C -0.131 175.859 176.000 -0.018 0.000 1.288 130 Q CA 0.308 56.099 55.803 -0.021 0.000 0.888 130 Q CB -0.482 28.243 28.738 -0.023 0.000 1.570 130 Q HN 0.133 nan 8.270 nan 0.000 0.532 131 R N 1.071 121.561 120.500 -0.016 0.000 2.623 131 R HA 0.046 4.385 4.340 -0.001 0.000 0.271 131 R C 0.853 177.145 176.300 -0.013 0.000 1.043 131 R CA 0.633 56.725 56.100 -0.012 0.000 1.083 131 R CB 0.563 30.858 30.300 -0.008 0.000 0.974 131 R HN 0.750 nan 8.270 nan 0.000 0.436 132 S N 1.161 116.855 115.700 -0.009 0.000 2.524 132 S HA 0.088 4.557 4.470 -0.001 0.000 0.216 132 S C 0.317 174.913 174.600 -0.007 0.000 0.987 132 S CA 0.020 58.215 58.200 -0.009 0.000 0.909 132 S CB 0.539 63.735 63.200 -0.006 0.000 0.781 132 S HN 0.560 nan 8.310 nan 0.000 0.521 133 Q N 1.040 120.837 119.800 -0.005 0.000 2.309 133 Q HA 0.406 4.746 4.340 -0.001 0.000 0.273 133 Q C -1.250 174.750 176.000 0.000 0.000 1.040 133 Q CA -0.383 55.419 55.803 -0.002 0.000 0.834 133 Q CB 2.228 30.967 28.738 0.001 0.000 1.345 133 Q HN 0.245 nan 8.270 nan 0.000 0.414 134 S N 0.969 116.669 115.700 0.001 0.000 2.558 134 S HA -0.008 4.461 4.470 -0.001 0.000 0.293 134 S C 0.646 175.253 174.600 0.012 0.000 1.292 134 S CA 0.485 58.688 58.200 0.005 0.000 1.063 134 S CB 0.373 63.578 63.200 0.007 0.000 0.831 134 S HN 0.620 nan 8.310 nan 0.000 0.499 135 R N 1.647 122.157 120.500 0.017 0.000 2.393 135 R HA 0.142 4.481 4.340 -0.001 0.000 0.244 135 R C 0.135 176.453 176.300 0.031 0.000 0.920 135 R CA 0.121 56.234 56.100 0.022 0.000 1.076 135 R CB -0.046 30.267 30.300 0.022 0.000 1.119 135 R HN 0.843 nan 8.270 nan 0.000 0.524 136 Q N -1.230 118.590 119.800 0.033 0.000 2.489 136 Q HA -0.154 4.186 4.340 -0.001 0.000 0.259 136 Q C -0.154 175.882 176.000 0.060 0.000 0.934 136 Q CA 1.133 56.963 55.803 0.045 0.000 1.131 136 Q CB -2.065 26.700 28.738 0.043 0.000 1.472 136 Q HN 0.348 nan 8.270 nan 0.000 0.560 137 V N -2.362 117.588 119.914 0.059 0.000 3.036 137 V HA 0.689 4.808 4.120 -0.001 0.000 0.308 137 V C 0.451 176.599 176.094 0.091 0.000 1.070 137 V CA -0.636 61.711 62.300 0.078 0.000 1.056 137 V CB 1.416 33.283 31.823 0.074 0.000 1.084 137 V HN 0.242 nan 8.190 nan 0.000 0.471 138 I N 1.425 122.065 120.570 0.116 0.000 2.545 138 I HA 0.505 4.674 4.170 -0.001 0.000 0.292 138 I C -0.739 175.460 176.117 0.137 0.000 1.040 138 I CA -0.330 61.043 61.300 0.122 0.000 1.068 138 I CB 2.008 40.104 38.000 0.160 0.000 1.251 138 I HN 0.666 nan 8.210 nan 0.000 0.424 139 C N 5.342 124.722 119.300 0.133 0.000 2.411 139 C HA 0.819 5.279 4.460 -0.001 0.000 0.330 139 C C 0.003 175.102 174.990 0.182 0.000 1.224 139 C CA -0.546 58.619 59.018 0.246 0.000 1.770 139 C CB 1.149 29.013 27.740 0.206 0.000 2.297 139 C HN 0.575 nan 8.230 nan 0.000 0.507 140 V N 0.709 120.799 119.914 0.293 0.000 3.012 140 V HA 0.661 4.781 4.120 -0.001 0.000 0.307 140 V C -3.074 173.251 176.094 0.384 0.000 1.166 140 V CA -2.287 60.154 62.300 0.234 0.000 0.974 140 V CB 1.626 33.530 31.823 0.135 0.000 1.040 140 V HN 0.630 nan 8.190 nan 0.000 0.428 141 P HA 0.452 nan 4.420 nan 0.000 0.275 141 P C 0.460 178.062 177.300 0.503 0.000 1.228 141 P CA -0.195 63.137 63.100 0.387 0.000 0.786 141 P CB 0.569 32.463 31.700 0.323 0.000 0.927 142 I N -0.183 120.521 120.570 0.223 0.000 3.889 142 I HA 0.532 4.702 4.170 -0.001 0.000 0.332 142 I C 0.186 176.138 176.117 -0.275 0.000 1.493 142 I CA 0.046 61.206 61.300 -0.234 0.000 1.158 142 I CB -0.066 37.683 38.000 -0.418 0.000 1.117 142 I HN 0.131 nan 8.210 nan 0.000 0.411 143 I N 0.353 121.021 120.570 0.164 0.000 2.787 143 I HA 0.626 4.795 4.170 -0.001 0.000 0.294 143 I C 0.649 176.995 176.117 0.381 0.000 1.365 143 I CA -0.625 60.824 61.300 0.249 0.000 1.029 143 I CB 1.886 40.000 38.000 0.190 0.000 1.313 143 I HN 0.101 nan 8.210 nan 0.000 0.431 144 G N 3.536 112.625 108.800 0.483 0.000 2.590 144 G HA2 0.413 4.372 3.960 -0.001 0.000 0.276 144 G HA3 0.413 4.372 3.960 -0.001 0.000 0.276 144 G C 0.237 175.231 174.900 0.155 0.000 1.337 144 G CA 0.069 45.362 45.100 0.321 0.000 1.030 144 G HN 0.905 nan 8.290 nan 0.000 0.534 145 G N -1.351 107.497 108.800 0.080 0.000 2.572 145 G HA2 0.440 4.400 3.960 -0.001 0.000 0.261 145 G HA3 0.440 4.400 3.960 -0.001 0.000 0.261 145 G C -1.398 173.471 174.900 -0.052 0.000 1.197 145 G CA -0.633 44.442 45.100 -0.042 0.000 0.870 145 G HN 0.321 nan 8.290 nan 0.000 0.548 146 P HA 0.021 nan 4.420 nan 0.000 0.223 146 P C 0.652 177.854 177.300 -0.164 0.000 1.151 146 P CA 0.628 63.594 63.100 -0.223 0.000 0.787 146 P CB 0.299 31.786 31.700 -0.355 0.000 0.788 147 S N -1.753 113.906 115.700 -0.068 0.000 3.706 147 S HA -0.093 4.376 4.470 -0.001 0.000 0.363 147 S C 1.296 175.833 174.600 -0.106 0.000 0.999 147 S CA 0.856 59.030 58.200 -0.043 0.000 1.143 147 S CB -1.970 61.222 63.200 -0.013 0.000 0.902 147 S HN 0.653 nan 8.310 nan 0.000 0.476 148 G N 0.537 109.274 108.800 -0.106 0.000 2.284 148 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.247 148 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.247 148 G C 0.688 175.460 174.900 -0.213 0.000 1.012 148 G CA 0.591 45.618 45.100 -0.121 0.000 0.618 148 G HN 0.558 nan 8.290 nan 0.000 0.521 149 K N 0.061 120.245 120.400 -0.361 0.000 2.519 149 K HA 0.216 4.535 4.320 -0.001 0.000 0.196 149 K C 1.011 177.302 176.600 -0.516 0.000 1.041 149 K CA 0.634 56.575 56.287 -0.577 0.000 0.954 149 K CB 0.103 31.936 32.500 -1.112 0.000 0.774 149 K HN 0.491 nan 8.250 nan 0.000 0.480 150 L N 0.596 121.616 121.223 -0.338 0.000 2.371 150 L HA 0.254 4.594 4.340 -0.001 0.000 0.262 150 L C 0.166 177.011 176.870 -0.042 0.000 1.006 150 L CA -0.832 53.898 54.840 -0.183 0.000 0.818 150 L CB 2.609 44.546 42.059 -0.203 0.000 1.354 150 L HN -0.021 nan 8.230 nan 0.000 0.415 151 E N 0.213 120.448 120.200 0.058 0.000 2.438 151 E HA -0.004 4.345 4.350 -0.001 0.000 0.261 151 E C 0.582 177.179 176.600 -0.006 0.000 1.103 151 E CA 0.005 56.408 56.400 0.005 0.000 0.959 151 E CB 0.941 30.617 29.700 -0.040 0.000 0.958 151 E HN 0.540 nan 8.360 nan 0.000 0.447 152 S N 1.594 117.267 115.700 -0.044 0.000 2.382 152 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 152 S C 1.728 176.309 174.600 -0.032 0.000 1.027 152 S CA 1.526 59.719 58.200 -0.013 0.000 0.991 152 S CB -0.166 63.004 63.200 -0.050 0.000 0.823 152 S HN 0.531 nan 8.310 nan 0.000 0.469 153 R N -0.089 120.297 120.500 -0.190 0.000 2.316 153 R HA -0.018 4.322 4.340 -0.001 0.000 0.202 153 R C 0.661 176.864 176.300 -0.162 0.000 1.029 153 R CA 1.140 57.103 56.100 -0.229 0.000 1.018 153 R CB -0.378 29.706 30.300 -0.360 0.000 0.888 153 R HN 0.378 nan 8.270 nan 0.000 0.471 154 Y N -0.361 120.008 120.300 0.114 0.000 2.467 154 Y HA 0.225 4.774 4.550 -0.002 0.000 0.250 154 Y C 0.687 176.709 175.900 0.203 0.000 1.155 154 Y CA -1.206 56.989 58.100 0.158 0.000 1.249 154 Y CB -0.507 38.043 38.460 0.151 0.000 1.146 154 Y HN 0.119 nan 8.280 nan 0.000 0.524 155 H N 0.559 119.740 119.070 0.185 0.000 2.948 155 H HA -0.045 4.510 4.556 -0.002 0.000 0.351 155 H C 1.468 176.911 175.328 0.193 0.000 1.079 155 H CA 0.827 56.961 56.048 0.142 0.000 1.407 155 H CB 1.573 31.366 29.762 0.052 0.000 1.373 155 H HN 0.171 nan 8.280 nan 0.000 0.605 156 V N 4.720 124.760 119.914 0.211 0.000 2.358 156 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 156 V C 1.781 178.084 176.094 0.349 0.000 1.047 156 V CA 2.081 64.571 62.300 0.317 0.000 1.035 156 V CB -0.276 31.702 31.823 0.258 0.000 0.658 156 V HN 0.715 nan 8.190 nan 0.000 0.452 157 N N -0.085 118.924 118.700 0.515 0.000 2.120 157 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 157 N C 1.834 177.419 175.510 0.125 0.000 1.024 157 N CA 2.031 55.210 53.050 0.215 0.000 0.852 157 N CB -0.898 37.612 38.487 0.039 0.000 1.003 157 N HN 0.482 nan 8.380 nan 0.000 0.424 158 T N 1.856 116.492 114.554 0.137 0.000 2.665 158 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 158 T C 1.895 176.646 174.700 0.085 0.000 1.035 158 T CA 0.845 62.996 62.100 0.086 0.000 1.151 158 T CB -0.201 68.724 68.868 0.096 0.000 0.862 158 T HN 0.017 nan 8.240 nan 0.000 0.438 159 L N 0.866 122.145 121.223 0.093 0.000 2.027 159 L HA -0.026 4.313 4.340 -0.001 0.000 0.206 159 L C 2.839 179.529 176.870 -0.299 0.000 1.074 159 L CA 1.713 56.544 54.840 -0.015 0.000 0.745 159 L CB -1.612 40.505 42.059 0.096 0.000 0.898 159 L HN 0.264 nan 8.230 nan 0.000 0.433 160 T N -1.592 112.775 114.554 -0.311 0.000 2.652 160 T HA -0.288 4.061 4.350 -0.001 0.000 0.267 160 T C 1.805 176.313 174.700 -0.321 0.000 1.039 160 T CA 1.873 63.643 62.100 -0.550 0.000 1.153 160 T CB -0.574 68.225 68.868 -0.115 0.000 0.863 160 T HN 0.285 nan 8.240 nan 0.000 0.428 161 Y N 1.890 122.065 120.300 -0.208 0.000 2.224 161 Y HA -0.038 4.511 4.550 -0.002 0.000 0.289 161 Y C 2.499 178.309 175.900 -0.151 0.000 1.146 161 Y CA 1.208 59.217 58.100 -0.152 0.000 1.182 161 Y CB -0.821 37.574 38.460 -0.108 0.000 0.983 161 Y HN 0.192 nan 8.280 nan 0.000 0.524 162 G N -0.378 108.345 108.800 -0.129 0.000 2.408 162 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 162 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 162 G C 1.804 176.568 174.900 -0.226 0.000 1.150 162 G CA 0.897 45.897 45.100 -0.168 0.000 0.776 162 G HN 0.599 nan 8.290 nan 0.000 0.542 163 A N 1.497 124.147 122.820 -0.283 0.000 1.845 163 A HA 0.248 4.567 4.320 -0.001 0.000 0.215 163 A C 2.877 180.347 177.584 -0.189 0.000 1.195 163 A CA 2.432 54.329 52.037 -0.233 0.000 0.616 163 A CB -1.141 17.610 19.000 -0.415 0.000 0.832 163 A HN 0.963 nan 8.150 nan 0.000 0.443 164 A N -0.147 122.527 122.820 -0.244 0.000 1.985 164 A HA -0.074 4.245 4.320 -0.001 0.000 0.223 164 A C 2.468 179.919 177.584 -0.222 0.000 1.189 164 A CA 2.784 54.703 52.037 -0.197 0.000 0.658 164 A CB -1.129 17.730 19.000 -0.236 0.000 0.820 164 A HN 1.234 nan 8.150 nan 0.000 0.464 165 A N -0.657 121.976 122.820 -0.312 0.000 1.858 165 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 165 A C 2.189 179.687 177.584 -0.143 0.000 1.190 165 A CA 1.558 53.438 52.037 -0.262 0.000 0.617 165 A CB -0.451 18.372 19.000 -0.294 0.000 0.827 165 A HN 0.441 nan 8.150 nan 0.000 0.443 166 R N -0.192 120.240 120.500 -0.113 0.000 2.096 166 R HA -0.010 4.329 4.340 -0.001 0.000 0.235 166 R C 1.706 177.979 176.300 -0.045 0.000 1.127 166 R CA 1.081 57.143 56.100 -0.063 0.000 0.968 166 R CB -0.877 29.397 30.300 -0.042 0.000 0.861 166 R HN 0.584 nan 8.270 nan 0.000 0.440 167 L N 0.672 121.868 121.223 -0.045 0.000 2.592 167 L HA 0.139 4.478 4.340 -0.001 0.000 0.227 167 L C 0.395 177.251 176.870 -0.024 0.000 1.127 167 L CA -0.013 54.816 54.840 -0.017 0.000 0.884 167 L CB -0.170 41.898 42.059 0.015 0.000 1.065 167 L HN 0.093 nan 8.230 nan 0.000 0.457 168 K N 0.284 120.654 120.400 -0.049 0.000 3.012 168 K HA -0.203 4.116 4.320 -0.001 0.000 0.259 168 K C 0.237 176.818 176.600 -0.031 0.000 0.989 168 K CA 0.482 56.742 56.287 -0.044 0.000 0.728 168 K CB -1.337 31.148 32.500 -0.027 0.000 1.260 168 K HN 0.402 nan 8.250 nan 0.000 0.480 169 A N 1.583 124.381 122.820 -0.036 0.000 2.306 169 A HA 0.401 4.720 4.320 -0.001 0.000 0.330 169 A C 0.434 177.995 177.584 -0.038 0.000 1.146 169 A CA -0.708 51.321 52.037 -0.013 0.000 0.827 169 A CB 0.623 19.633 19.000 0.018 0.000 1.178 169 A HN 0.353 nan 8.150 nan 0.000 0.490 170 E N 0.841 121.028 120.200 -0.022 0.000 2.392 170 E HA 0.467 4.816 4.350 -0.001 0.000 0.259 170 E C -0.217 176.324 176.600 -0.098 0.000 1.108 170 E CA 0.024 56.384 56.400 -0.066 0.000 0.916 170 E CB 0.599 30.269 29.700 -0.051 0.000 0.989 170 E HN 0.594 nan 8.360 nan 0.000 0.432 171 S N 1.093 116.677 115.700 -0.193 0.000 2.632 171 S HA 0.441 4.910 4.470 -0.001 0.000 0.289 171 S C -0.908 173.447 174.600 -0.407 0.000 1.115 171 S CA -1.037 57.066 58.200 -0.161 0.000 0.889 171 S CB 1.411 64.595 63.200 -0.027 0.000 1.116 171 S HN 0.622 nan 8.310 nan 0.000 0.486 172 H N 0.876 119.929 119.070 -0.028 0.000 3.078 172 H HA 0.392 4.948 4.556 -0.000 0.000 0.319 172 H C -1.039 174.302 175.328 0.022 0.000 0.995 172 H CA -0.398 55.633 56.048 -0.028 0.000 1.417 172 H CB 1.063 30.727 29.762 -0.162 0.000 1.598 172 H HN 0.480 nan 8.280 nan 0.000 0.515 173 L N 1.869 123.170 121.223 0.130 0.000 2.375 173 L HA 0.527 4.866 4.340 -0.001 0.000 0.271 173 L C 0.869 177.817 176.870 0.130 0.000 1.107 173 L CA -0.807 54.091 54.840 0.096 0.000 0.806 173 L CB 0.988 43.056 42.059 0.016 0.000 1.146 173 L HN 0.498 nan 8.230 nan 0.000 0.447 174 A N 1.140 123.980 122.820 0.033 0.000 2.310 174 A HA 0.373 4.693 4.320 -0.001 0.000 0.299 174 A C -0.197 177.273 177.584 -0.190 0.000 1.147 174 A CA -0.496 51.435 52.037 -0.178 0.000 0.818 174 A CB 0.432 19.083 19.000 -0.581 0.000 1.096 174 A HN 0.758 nan 8.150 nan 0.000 0.495 175 D N 0.978 121.364 120.400 -0.023 0.000 2.501 175 D HA 0.288 4.927 4.640 -0.001 0.000 0.226 175 D C -0.686 175.699 176.300 0.141 0.000 1.198 175 D CA 0.562 54.586 54.000 0.040 0.000 0.830 175 D CB -0.060 40.738 40.800 -0.003 0.000 1.014 175 D HN 0.467 nan 8.370 nan 0.000 0.496 176 F N -1.279 118.835 119.950 0.274 0.000 2.620 176 F HA 0.790 5.315 4.527 -0.002 0.000 0.320 176 F C -2.855 173.079 175.800 0.224 0.000 1.069 176 F CA -2.895 55.248 58.000 0.237 0.000 0.953 176 F CB 0.538 39.710 39.000 0.287 0.000 1.322 176 F HN -0.363 nan 8.300 nan 0.000 0.479 177 P HA 0.373 nan 4.420 nan 0.000 0.281 177 P C -0.167 177.364 177.300 0.384 0.000 1.264 177 P CA -0.444 62.826 63.100 0.284 0.000 0.824 177 P CB 1.455 33.278 31.700 0.206 0.000 1.092 178 A N 0.554 123.555 122.820 0.301 0.000 2.167 178 A HA 0.158 4.477 4.320 -0.001 0.000 0.214 178 A C 0.444 178.196 177.584 0.280 0.000 1.151 178 A CA 1.114 53.348 52.037 0.329 0.000 0.735 178 A CB -0.655 18.526 19.000 0.301 0.000 0.802 178 A HN 0.460 nan 8.150 nan 0.000 0.467 179 L N -0.769 120.601 121.223 0.244 0.000 2.482 179 L HA 0.658 4.997 4.340 -0.001 0.000 0.263 179 L C -1.895 175.068 176.870 0.154 0.000 0.957 179 L CA -0.494 54.468 54.840 0.203 0.000 0.836 179 L CB 2.082 44.288 42.059 0.244 0.000 1.324 179 L HN 0.079 nan 8.230 nan 0.000 0.406 180 L N 3.692 124.985 121.223 0.115 0.000 2.446 180 L HA 0.461 4.801 4.340 -0.001 0.000 0.268 180 L C 0.485 177.391 176.870 0.059 0.000 0.975 180 L CA -0.566 54.323 54.840 0.083 0.000 0.848 180 L CB 1.636 43.737 42.059 0.069 0.000 1.225 180 L HN 0.649 nan 8.230 nan 0.000 0.410 181 D N 0.436 120.868 120.400 0.054 0.000 2.191 181 D HA -0.246 4.393 4.640 -0.001 0.000 0.190 181 D C 0.701 177.015 176.300 0.023 0.000 1.007 181 D CA 1.641 55.664 54.000 0.037 0.000 0.865 181 D CB -0.245 40.574 40.800 0.031 0.000 0.929 181 D HN 0.499 nan 8.370 nan 0.000 0.447 182 N N -0.246 118.466 118.700 0.021 0.000 2.400 182 N HA 0.207 4.946 4.740 -0.001 0.000 0.288 182 N C -2.321 173.192 175.510 0.005 0.000 1.024 182 N CA -2.326 50.730 53.050 0.011 0.000 0.894 182 N CB 2.277 40.770 38.487 0.010 0.000 1.173 182 N HN -0.263 nan 8.380 nan 0.000 0.487 183 P HA -0.021 nan 4.420 nan 0.000 0.220 183 P C 1.694 178.981 177.300 -0.021 0.000 1.152 183 P CA 0.481 63.573 63.100 -0.015 0.000 0.812 183 P CB 0.500 32.191 31.700 -0.016 0.000 0.792 184 L N -0.692 120.522 121.223 -0.014 0.000 1.990 184 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 184 L C 2.218 179.077 176.870 -0.018 0.000 1.072 184 L CA 1.830 56.661 54.840 -0.016 0.000 0.755 184 L CB -0.686 41.368 42.059 -0.008 0.000 0.889 184 L HN -0.149 nan 8.230 nan 0.000 0.432 185 I N -0.486 120.079 120.570 -0.008 0.000 2.127 185 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 185 I C 2.825 178.931 176.117 -0.019 0.000 1.075 185 I CA 1.703 63.002 61.300 -0.001 0.000 1.334 185 I CB -0.482 37.528 38.000 0.017 0.000 1.040 185 I HN 0.318 nan 8.210 nan 0.000 0.405 186 R N 1.291 121.775 120.500 -0.027 0.000 2.073 186 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 186 R C 1.973 178.195 176.300 -0.130 0.000 1.134 186 R CA 2.382 58.443 56.100 -0.065 0.000 0.952 186 R CB -0.358 29.914 30.300 -0.047 0.000 0.850 186 R HN 0.407 nan 8.270 nan 0.000 0.433 187 N N -0.425 118.214 118.700 -0.102 0.000 2.188 187 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 187 N C 1.741 177.181 175.510 -0.118 0.000 1.018 187 N CA 1.267 54.245 53.050 -0.120 0.000 0.858 187 N CB -0.397 38.044 38.487 -0.077 0.000 0.989 187 N HN 0.362 nan 8.380 nan 0.000 0.426 188 G N 1.011 109.765 108.800 -0.077 0.000 2.432 188 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 188 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 188 G C 1.377 176.237 174.900 -0.066 0.000 1.135 188 G CA 0.499 45.567 45.100 -0.053 0.000 0.767 188 G HN 0.234 nan 8.290 nan 0.000 0.550 189 I N 0.260 120.769 120.570 -0.101 0.000 2.286 189 I HA -0.095 4.074 4.170 -0.001 0.000 0.245 189 I C 2.775 178.712 176.117 -0.299 0.000 1.104 189 I CA 0.900 62.127 61.300 -0.120 0.000 1.397 189 I CB -0.297 37.647 38.000 -0.094 0.000 1.072 189 I HN 0.174 nan 8.210 nan 0.000 0.417 190 M N 0.052 119.333 119.600 -0.531 0.000 2.460 190 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 190 M C 1.819 177.964 176.300 -0.259 0.000 1.071 190 M CA 1.213 56.025 55.300 -0.813 0.000 1.096 190 M CB -0.216 31.938 32.600 -0.743 0.000 1.408 190 M HN 0.230 nan 8.290 nan 0.000 0.463 191 Q N 0.063 119.778 119.800 -0.142 0.000 2.424 191 Q HA 0.099 4.439 4.340 -0.001 0.000 0.204 191 Q C 0.846 176.851 176.000 0.007 0.000 0.933 191 Q CA 0.266 56.042 55.803 -0.045 0.000 0.929 191 Q CB -0.079 28.634 28.738 -0.042 0.000 1.037 191 Q HN 0.520 nan 8.270 nan 0.000 0.511 192 S N 0.015 115.732 115.700 0.028 0.000 2.576 192 S HA 0.051 4.520 4.470 -0.001 0.000 0.276 192 S C 1.113 175.780 174.600 0.111 0.000 1.339 192 S CA -0.383 57.868 58.200 0.084 0.000 1.039 192 S CB 1.495 64.774 63.200 0.132 0.000 0.902 192 S HN -0.012 nan 8.310 nan 0.000 0.516 193 Q N 0.979 120.841 119.800 0.104 0.000 2.152 193 Q HA -0.245 4.094 4.340 -0.001 0.000 0.206 193 Q C 1.877 177.952 176.000 0.126 0.000 0.985 193 Q CA 2.353 58.211 55.803 0.092 0.000 0.863 193 Q CB -0.724 28.064 28.738 0.084 0.000 0.904 193 Q HN 0.980 nan 8.270 nan 0.000 0.422 194 H N -1.387 117.737 119.070 0.089 0.000 2.299 194 H HA -0.146 4.410 4.556 -0.001 0.000 0.302 194 H C 1.831 177.226 175.328 0.112 0.000 1.078 194 H CA 1.524 57.641 56.048 0.115 0.000 1.323 194 H CB -0.365 29.498 29.762 0.169 0.000 1.381 194 H HN 0.424 nan 8.280 nan 0.000 0.498 195 F N 1.990 121.845 119.950 -0.158 0.000 2.161 195 F HA -0.147 4.380 4.527 0.000 0.000 0.300 195 F C 2.446 178.036 175.800 -0.349 0.000 1.089 195 F CA 1.472 59.240 58.000 -0.387 0.000 1.282 195 F CB -0.115 38.627 39.000 -0.429 0.000 1.010 195 F HN 0.024 nan 8.300 nan 0.000 0.485 196 K N -0.496 119.875 120.400 -0.049 0.000 2.097 196 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 196 K C 1.939 178.388 176.600 -0.251 0.000 1.049 196 K CA 1.938 58.160 56.287 -0.108 0.000 0.933 196 K CB -0.500 31.996 32.500 -0.006 0.000 0.717 196 K HN 0.266 nan 8.250 nan 0.000 0.442 197 T N 1.613 116.038 114.554 -0.214 0.000 2.777 197 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 197 T C 1.782 176.331 174.700 -0.252 0.000 1.040 197 T CA 0.857 62.840 62.100 -0.195 0.000 1.141 197 T CB -0.022 68.806 68.868 -0.066 0.000 0.868 197 T HN 0.061 nan 8.240 nan 0.000 0.444 198 I N 1.211 121.520 120.570 -0.435 0.000 2.439 198 I HA -0.053 4.117 4.170 -0.001 0.000 0.251 198 I C 2.649 178.154 176.117 -1.020 0.000 1.139 198 I CA 0.960 61.940 61.300 -0.534 0.000 1.438 198 I CB -1.212 36.458 38.000 -0.550 0.000 1.085 198 I HN 0.235 nan 8.210 nan 0.000 0.427 199 S N 0.108 115.079 115.700 -1.215 0.000 2.387 199 S HA -0.156 4.314 4.470 -0.001 0.000 0.226 199 S C 2.319 176.627 174.600 -0.486 0.000 1.026 199 S CA 1.632 59.143 58.200 -1.148 0.000 0.972 199 S CB -0.188 62.475 63.200 -0.896 0.000 0.814 199 S HN 0.444 nan 8.310 nan 0.000 0.477 200 S N -0.395 115.068 115.700 -0.394 0.000 2.392 200 S HA -0.181 4.289 4.470 -0.001 0.000 0.232 200 S C 1.568 176.000 174.600 -0.281 0.000 1.041 200 S CA 1.743 59.763 58.200 -0.300 0.000 1.026 200 S CB -0.552 62.431 63.200 -0.361 0.000 0.845 200 S HN 0.748 nan 8.310 nan 0.000 0.465 201 Y N -0.261 119.903 120.300 -0.226 0.000 2.286 201 Y HA 0.007 4.560 4.550 0.004 0.000 0.293 201 Y C 2.101 178.057 175.900 0.093 0.000 1.124 201 Y CA 0.900 58.953 58.100 -0.079 0.000 1.178 201 Y CB -0.465 37.948 38.460 -0.077 0.000 1.010 201 Y HN 0.352 nan 8.280 nan 0.000 0.536 202 W N 0.491 121.849 121.300 0.096 0.000 2.392 202 W HA -0.158 4.500 4.660 -0.003 0.000 0.279 202 W C 1.264 177.798 176.519 0.026 0.000 1.225 202 W CA 0.828 58.203 57.345 0.051 0.000 1.233 202 W CB -0.949 28.521 29.460 0.016 0.000 1.122 202 W HN 0.151 nan 8.180 nan 0.000 0.561 203 D N -1.019 119.502 120.400 0.202 0.000 2.363 203 D HA -0.042 4.597 4.640 -0.001 0.000 0.220 203 D C 1.046 177.391 176.300 0.075 0.000 0.994 203 D CA 0.888 54.953 54.000 0.108 0.000 0.890 203 D CB 0.025 40.849 40.800 0.040 0.000 0.906 203 D HN 0.016 nan 8.370 nan 0.000 0.530 204 S N -0.143 115.613 115.700 0.093 0.000 2.937 204 S HA 0.132 4.601 4.470 -0.001 0.000 0.252 204 S C 0.279 174.941 174.600 0.103 0.000 1.022 204 S CA -0.621 57.620 58.200 0.069 0.000 1.079 204 S CB 0.812 64.028 63.200 0.027 0.000 1.035 204 S HN 0.087 nan 8.310 nan 0.000 0.594 205 L N 2.985 124.287 121.223 0.132 0.000 2.540 205 L HA 0.167 4.506 4.340 -0.001 0.000 0.276 205 L C 0.434 177.351 176.870 0.078 0.000 1.212 205 L CA 1.046 55.963 54.840 0.129 0.000 0.893 205 L CB 0.473 42.606 42.059 0.123 0.000 1.138 205 L HN -0.011 nan 8.230 nan 0.000 0.491 206 D N 3.457 123.903 120.400 0.076 0.000 2.394 206 D HA 0.162 4.801 4.640 -0.001 0.000 0.226 206 D C -0.189 176.152 176.300 0.067 0.000 0.990 206 D CA 0.757 54.797 54.000 0.066 0.000 0.902 206 D CB 0.519 41.365 40.800 0.076 0.000 1.038 206 D HN 0.334 nan 8.370 nan 0.000 0.499 207 V N 0.159 120.093 119.914 0.034 0.000 2.971 207 V HA 0.742 4.861 4.120 -0.001 0.000 0.309 207 V C -1.109 174.930 176.094 -0.093 0.000 1.130 207 V CA -1.149 61.156 62.300 0.009 0.000 0.964 207 V CB 2.267 34.081 31.823 -0.014 0.000 1.029 207 V HN 0.094 nan 8.190 nan 0.000 0.427 208 A N 4.113 126.865 122.820 -0.112 0.000 2.385 208 A HA 0.808 5.128 4.320 -0.001 0.000 0.290 208 A C -1.391 176.063 177.584 -0.216 0.000 1.094 208 A CA -0.471 51.450 52.037 -0.194 0.000 0.729 208 A CB 1.005 19.927 19.000 -0.130 0.000 1.194 208 A HN 0.596 nan 8.150 nan 0.000 0.442 209 L N 2.830 123.848 121.223 -0.341 0.000 2.281 209 L HA 0.597 4.937 4.340 -0.001 0.000 0.285 209 L C -0.267 176.512 176.870 -0.151 0.000 1.074 209 L CA -0.174 54.538 54.840 -0.213 0.000 0.817 209 L CB 0.594 42.547 42.059 -0.177 0.000 1.168 209 L HN 0.446 nan 8.230 nan 0.000 0.434 210 V N 2.372 122.209 119.914 -0.128 0.000 2.777 210 V HA 0.750 4.870 4.120 -0.001 0.000 0.306 210 V C 0.265 176.260 176.094 -0.166 0.000 1.112 210 V CA -0.558 61.645 62.300 -0.161 0.000 0.917 210 V CB 2.333 34.061 31.823 -0.158 0.000 1.018 210 V HN 0.901 nan 8.190 nan 0.000 0.426 211 G N 4.264 112.920 108.800 -0.239 0.000 2.461 211 G HA2 0.780 4.739 3.960 -0.001 0.000 0.329 211 G HA3 0.780 4.739 3.960 -0.001 0.000 0.329 211 G C -1.025 173.717 174.900 -0.263 0.000 1.170 211 G CA -0.656 44.306 45.100 -0.231 0.000 0.935 211 G HN 0.617 nan 8.290 nan 0.000 0.492 212 I N 0.607 121.062 120.570 -0.191 0.000 2.404 212 I HA 0.461 4.630 4.170 -0.001 0.000 0.293 212 I C 0.831 176.866 176.117 -0.137 0.000 0.992 212 I CA -0.663 60.552 61.300 -0.142 0.000 1.149 212 I CB 2.081 40.039 38.000 -0.069 0.000 1.315 212 I HN 0.556 nan 8.210 nan 0.000 0.446 213 G N 3.325 112.062 108.800 -0.106 0.000 2.462 213 G HA2 0.688 4.648 3.960 -0.001 0.000 0.319 213 G HA3 0.688 4.648 3.960 -0.001 0.000 0.319 213 G C -0.594 174.202 174.900 -0.173 0.000 1.171 213 G CA -0.263 44.795 45.100 -0.070 0.000 0.920 213 G HN 0.671 nan 8.290 nan 0.000 0.499 214 S N 0.173 115.567 115.700 -0.511 0.000 2.705 214 S HA 0.709 5.178 4.470 -0.001 0.000 0.280 214 S C -2.473 171.302 174.600 -1.375 0.000 1.174 214 S CA -1.026 56.752 58.200 -0.703 0.000 0.823 214 S CB 2.208 65.221 63.200 -0.312 0.000 1.162 214 S HN 0.221 nan 8.310 nan 0.000 0.487 215 P HA 0.295 nan 4.420 nan 0.000 0.220 215 P C 1.217 178.344 177.300 -0.288 0.000 1.154 215 P CA 1.212 63.954 63.100 -0.596 0.000 0.837 215 P CB -0.245 31.416 31.700 -0.065 0.000 0.815 216 A N -0.076 122.624 122.820 -0.199 0.000 2.277 216 A HA 0.149 4.468 4.320 -0.001 0.000 0.208 216 A C 1.324 178.841 177.584 -0.111 0.000 1.202 216 A CA 0.445 52.420 52.037 -0.103 0.000 0.762 216 A CB -2.049 16.920 19.000 -0.052 0.000 0.770 216 A HN 0.215 nan 8.150 nan 0.000 0.487 217 I N -0.240 120.220 120.570 -0.182 0.000 2.648 217 I HA 0.490 4.659 4.170 -0.001 0.000 0.284 217 I C 0.878 176.970 176.117 -0.042 0.000 1.153 217 I CA -0.118 61.107 61.300 -0.125 0.000 1.426 217 I CB -0.347 37.539 38.000 -0.189 0.000 1.381 217 I HN 0.390 nan 8.210 nan 0.000 0.571 218 R N 3.998 124.492 120.500 -0.010 0.000 2.570 218 R HA 0.443 4.782 4.340 -0.001 0.000 0.246 218 R C -0.186 176.132 176.300 0.031 0.000 1.417 218 R CA 0.593 56.703 56.100 0.017 0.000 1.525 218 R CB 0.467 30.766 30.300 -0.002 0.000 1.403 218 R HN 1.021 nan 8.270 nan 0.000 0.754 219 D N -0.485 119.943 120.400 0.047 0.000 3.078 219 D HA 0.386 5.025 4.640 -0.001 0.000 0.363 219 D C 0.971 177.306 176.300 0.058 0.000 1.391 219 D CA 0.269 54.295 54.000 0.043 0.000 0.754 219 D CB 0.398 41.213 40.800 0.026 0.000 1.238 219 D HN 0.330 nan 8.370 nan 0.000 0.500 220 G N 0.250 109.093 108.800 0.072 0.000 4.148 220 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.221 220 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.221 220 G C 1.647 176.585 174.900 0.062 0.000 1.373 220 G CA 0.762 45.898 45.100 0.059 0.000 0.940 220 G HN 1.909 nan 8.290 nan 0.000 0.610 221 A N 1.966 124.839 122.820 0.089 0.000 2.863 221 A HA 0.567 4.886 4.320 -0.001 0.000 0.246 221 A C 0.906 178.623 177.584 0.221 0.000 1.772 221 A CA 1.784 53.924 52.037 0.171 0.000 1.456 221 A CB -1.929 17.211 19.000 0.234 0.000 0.930 221 A HN 2.017 nan 8.150 nan 0.000 0.630 222 N N -0.666 118.157 118.700 0.206 0.000 2.467 222 N HA 0.223 4.962 4.740 -0.001 0.000 0.262 222 N C 0.648 176.417 175.510 0.431 0.000 1.234 222 N CA -0.140 53.085 53.050 0.292 0.000 0.952 222 N CB 0.091 38.861 38.487 0.471 0.000 1.158 222 N HN 0.479 nan 8.380 nan 0.000 0.463 223 W N 0.254 121.723 121.300 0.282 0.000 2.436 223 W HA -0.059 4.600 4.660 -0.002 0.000 0.284 223 W C 2.428 179.121 176.519 0.290 0.000 1.225 223 W CA 1.727 59.247 57.345 0.291 0.000 1.271 223 W CB -0.567 29.098 29.460 0.341 0.000 1.114 223 W HN 0.972 nan 8.180 nan 0.000 0.559 224 H N -1.206 118.070 119.070 0.343 0.000 2.491 224 H HA 0.103 4.659 4.556 -0.001 0.000 0.290 224 H C 1.779 177.200 175.328 0.155 0.000 1.050 224 H CA 1.657 57.834 56.048 0.214 0.000 1.309 224 H CB -0.913 28.939 29.762 0.149 0.000 1.392 224 H HN 0.053 nan 8.280 nan 0.000 0.554 225 A N 0.542 123.099 122.820 -0.438 0.000 1.903 225 A HA 0.059 4.379 4.320 -0.001 0.000 0.213 225 A C 2.325 179.792 177.584 -0.195 0.000 1.185 225 A CA 0.453 52.209 52.037 -0.469 0.000 0.628 225 A CB -0.983 17.792 19.000 -0.376 0.000 0.830 225 A HN 0.330 nan 8.150 nan 0.000 0.446 226 F N -1.288 118.519 119.950 -0.239 0.000 2.098 226 F HA -0.086 4.440 4.527 -0.001 0.000 0.294 226 F C 1.997 177.577 175.800 -0.367 0.000 1.107 226 F CA 1.671 59.426 58.000 -0.407 0.000 1.234 226 F CB 0.081 38.671 39.000 -0.684 0.000 1.002 226 F HN 0.309 nan 8.300 nan 0.000 0.472 227 Y N -0.340 120.129 120.300 0.280 0.000 2.481 227 Y HA 0.370 4.919 4.550 -0.002 0.000 0.258 227 Y C 0.934 176.871 175.900 0.062 0.000 1.103 227 Y CA -0.003 58.176 58.100 0.133 0.000 1.287 227 Y CB 0.154 38.623 38.460 0.016 0.000 1.108 227 Y HN 0.032 nan 8.280 nan 0.000 0.529 228 G N 1.027 109.930 108.800 0.171 0.000 2.999 228 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.686 228 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.686 228 G C 0.540 175.515 174.900 0.125 0.000 1.057 228 G CA -0.199 44.960 45.100 0.099 0.000 0.784 228 G HN 0.629 nan 8.290 nan 0.000 0.575 229 S N 1.101 116.884 115.700 0.138 0.000 2.430 229 S HA -0.457 4.013 4.470 -0.001 0.000 0.536 229 S C 1.719 176.373 174.600 0.090 0.000 0.920 229 S CA 2.703 60.978 58.200 0.126 0.000 3.374 229 S CB -1.116 62.136 63.200 0.087 0.000 2.344 229 S HN 1.280 nan 8.310 nan 0.000 0.568 230 E N 1.243 121.475 120.200 0.054 0.000 2.049 230 E HA -0.201 4.149 4.350 -0.001 0.000 0.198 230 E C 2.334 178.934 176.600 0.001 0.000 1.007 230 E CA 1.452 57.865 56.400 0.022 0.000 0.809 230 E CB -0.383 29.322 29.700 0.008 0.000 0.749 230 E HN 0.647 nan 8.360 nan 0.000 0.450 231 E N 0.493 120.694 120.200 0.001 0.000 2.204 231 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 231 E C 2.102 178.649 176.600 -0.088 0.000 0.990 231 E CA 0.506 56.866 56.400 -0.067 0.000 0.821 231 E CB -0.200 29.466 29.700 -0.058 0.000 0.750 231 E HN 0.070 nan 8.360 nan 0.000 0.477 232 S N 0.777 116.499 115.700 0.037 0.000 2.402 232 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 232 S C 1.258 175.889 174.600 0.052 0.000 1.021 232 S CA 1.209 59.471 58.200 0.102 0.000 0.974 232 S CB 0.054 63.403 63.200 0.248 0.000 0.800 232 S HN 0.128 nan 8.310 nan 0.000 0.484 233 D N 1.180 121.591 120.400 0.020 0.000 2.091 233 D HA -0.060 4.580 4.640 -0.001 0.000 0.199 233 D C 1.611 177.875 176.300 -0.060 0.000 0.980 233 D CA 1.269 55.267 54.000 -0.004 0.000 0.831 233 D CB -0.930 39.867 40.800 -0.004 0.000 0.987 233 D HN 0.431 nan 8.370 nan 0.000 0.460 234 D N -0.138 120.205 120.400 -0.094 0.000 2.228 234 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 234 D C 2.000 178.179 176.300 -0.201 0.000 0.988 234 D CA 0.643 54.556 54.000 -0.144 0.000 0.864 234 D CB -0.032 40.672 40.800 -0.159 0.000 0.928 234 D HN 0.134 nan 8.370 nan 0.000 0.469 235 L N -0.181 120.910 121.223 -0.219 0.000 2.034 235 L HA -0.064 4.275 4.340 -0.001 0.000 0.203 235 L C 2.240 179.052 176.870 -0.095 0.000 1.074 235 L CA 0.753 55.438 54.840 -0.259 0.000 0.748 235 L CB -0.518 41.331 42.059 -0.349 0.000 0.905 235 L HN 0.063 nan 8.230 nan 0.000 0.439 236 N N 0.322 119.017 118.700 -0.008 0.000 2.289 236 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 236 N C 1.736 177.187 175.510 -0.098 0.000 1.016 236 N CA 1.329 54.391 53.050 0.020 0.000 0.872 236 N CB -0.019 38.507 38.487 0.064 0.000 0.973 236 N HN 0.296 nan 8.380 nan 0.000 0.433 237 A N 0.867 123.599 122.820 -0.146 0.000 1.969 237 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 237 A C 2.081 179.399 177.584 -0.443 0.000 1.169 237 A CA 0.998 52.899 52.037 -0.228 0.000 0.635 237 A CB -0.127 18.784 19.000 -0.148 0.000 0.810 237 A HN 0.211 nan 8.150 nan 0.000 0.445 238 R N -2.167 118.123 120.500 -0.350 0.000 2.334 238 R HA 0.130 4.469 4.340 -0.001 0.000 0.216 238 R C -0.216 175.980 176.300 -0.173 0.000 0.905 238 R CA 0.298 56.215 56.100 -0.306 0.000 1.064 238 R CB 0.164 30.370 30.300 -0.157 0.000 1.046 238 R HN 0.610 nan 8.270 nan 0.000 0.508 239 H N -1.788 117.300 119.070 0.031 0.000 3.151 239 H HA -0.107 4.448 4.556 -0.001 0.000 0.230 239 H C 0.101 175.488 175.328 0.098 0.000 1.186 239 H CA 0.574 56.661 56.048 0.066 0.000 1.124 239 H CB -2.463 27.337 29.762 0.062 0.000 1.208 239 H HN 0.175 nan 8.280 nan 0.000 0.318 240 V N -1.302 118.719 119.914 0.178 0.000 2.763 240 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 240 V C 1.243 177.497 176.094 0.267 0.000 1.059 240 V CA 0.623 63.045 62.300 0.204 0.000 1.138 240 V CB 1.653 33.573 31.823 0.162 0.000 0.940 240 V HN 0.396 nan 8.190 nan 0.000 0.489 241 A N 2.894 125.857 122.820 0.237 0.000 2.303 241 A HA 0.790 5.109 4.320 -0.001 0.000 0.217 241 A C 1.158 178.830 177.584 0.147 0.000 1.205 241 A CA 0.588 52.749 52.037 0.207 0.000 0.875 241 A CB -0.330 18.808 19.000 0.231 0.000 0.910 241 A HN 2.213 nan 8.150 nan 0.000 0.501 242 G N -0.577 108.283 108.800 0.101 0.000 2.324 242 G HA2 0.448 4.407 3.960 -0.001 0.000 0.293 242 G HA3 0.448 4.407 3.960 -0.001 0.000 0.293 242 G C -2.442 172.135 174.900 -0.539 0.000 1.297 242 G CA 0.017 45.101 45.100 -0.028 0.000 0.853 242 G HN 0.603 nan 8.290 nan 0.000 0.535 243 D N -1.402 118.774 120.400 -0.372 0.000 2.609 243 D HA 0.646 5.285 4.640 -0.001 0.000 0.239 243 D C -1.271 174.879 176.300 -0.251 0.000 1.229 243 D CA -0.535 53.154 54.000 -0.517 0.000 0.808 243 D CB 1.764 42.223 40.800 -0.569 0.000 1.448 243 D HN 0.687 nan 8.370 nan 0.000 0.433 244 I N 0.303 120.699 120.570 -0.291 0.000 2.548 244 I HA 0.194 4.363 4.170 -0.001 0.000 0.287 244 I C -0.082 175.850 176.117 -0.309 0.000 1.103 244 I CA -0.845 60.307 61.300 -0.246 0.000 1.049 244 I CB 1.972 39.881 38.000 -0.151 0.000 1.232 244 I HN 0.701 nan 8.210 nan 0.000 0.429 245 C N 4.141 123.254 119.300 -0.311 0.000 4.028 245 C HA -0.198 4.262 4.460 -0.001 0.000 0.300 245 C C 1.521 176.370 174.990 -0.234 0.000 1.399 245 C CA 0.793 59.668 59.018 -0.238 0.000 2.051 245 C CB -3.213 24.380 27.740 -0.245 0.000 1.318 245 C HN 1.090 nan 8.230 nan 0.000 0.696 246 S N -1.509 114.003 115.700 -0.314 0.000 3.445 246 S HA -0.204 4.266 4.470 -0.001 0.000 0.319 246 S C 0.343 174.522 174.600 -0.702 0.000 1.209 246 S CA 1.311 59.221 58.200 -0.484 0.000 0.934 246 S CB -0.494 62.647 63.200 -0.099 0.000 0.999 246 S HN 0.769 nan 8.310 nan 0.000 0.582 247 R N 0.142 120.266 120.500 -0.626 0.000 2.297 247 R HA 0.607 4.947 4.340 -0.001 0.000 0.308 247 R C -0.237 175.624 176.300 -0.732 0.000 1.029 247 R CA -0.197 55.604 56.100 -0.498 0.000 0.929 247 R CB 0.190 30.305 30.300 -0.307 0.000 1.046 247 R HN 0.200 nan 8.270 nan 0.000 0.461 248 F N 3.114 122.915 119.950 -0.249 0.000 2.458 248 F HA 0.484 5.010 4.527 -0.001 0.000 0.330 248 F C 0.275 175.973 175.800 -0.170 0.000 1.082 248 F CA -0.733 57.074 58.000 -0.322 0.000 0.995 248 F CB 1.072 39.875 39.000 -0.328 0.000 1.170 248 F HN 0.445 nan 8.300 nan 0.000 0.478 249 Y N -0.927 119.459 120.300 0.144 0.000 2.597 249 Y HA 0.541 5.090 4.550 -0.001 0.000 0.340 249 Y C -1.216 174.790 175.900 0.178 0.000 1.097 249 Y CA -1.734 56.448 58.100 0.135 0.000 1.037 249 Y CB 0.878 39.409 38.460 0.119 0.000 1.305 249 Y HN 0.584 nan 8.280 nan 0.000 0.463 250 D N 1.533 122.184 120.400 0.418 0.000 2.423 250 D HA 0.103 4.742 4.640 -0.001 0.000 0.255 250 D C 0.595 177.106 176.300 0.353 0.000 1.174 250 D CA -0.741 53.453 54.000 0.323 0.000 1.008 250 D CB 1.583 42.515 40.800 0.220 0.000 1.101 250 D HN 0.882 nan 8.370 nan 0.000 0.516 251 I N -0.332 120.391 120.570 0.256 0.000 3.241 251 I HA -0.144 4.025 4.170 -0.001 0.000 0.280 251 I C 0.644 176.930 176.117 0.280 0.000 1.320 251 I CA 0.558 61.997 61.300 0.232 0.000 1.413 251 I CB -0.480 37.623 38.000 0.171 0.000 1.060 251 I HN 0.289 nan 8.210 nan 0.000 0.500 252 N N -0.425 118.401 118.700 0.210 0.000 2.205 252 N HA 0.193 4.933 4.740 -0.001 0.000 0.201 252 N C 1.105 176.684 175.510 0.114 0.000 1.128 252 N CA 0.549 53.675 53.050 0.127 0.000 0.867 252 N CB 0.965 39.462 38.487 0.017 0.000 0.996 252 N HN 0.398 nan 8.380 nan 0.000 0.503 253 G N 0.394 109.289 108.800 0.160 0.000 2.284 253 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 253 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 253 G C 0.477 175.500 174.900 0.205 0.000 1.009 253 G CA -0.318 44.836 45.100 0.089 0.000 0.625 253 G HN 0.426 nan 8.290 nan 0.000 0.501 254 G N 0.852 109.758 108.800 0.176 0.000 2.340 254 G HA2 0.441 4.401 3.960 -0.001 0.000 0.245 254 G HA3 0.441 4.401 3.960 -0.001 0.000 0.245 254 G C 0.536 175.590 174.900 0.257 0.000 1.294 254 G CA -0.157 45.050 45.100 0.179 0.000 0.896 254 G HN 0.704 nan 8.290 nan 0.000 0.522 255 L N 2.040 123.408 121.223 0.242 0.000 2.540 255 L HA 0.020 4.360 4.340 -0.001 0.000 0.276 255 L C 0.355 177.318 176.870 0.155 0.000 1.212 255 L CA 0.087 55.051 54.840 0.208 0.000 0.893 255 L CB 0.723 42.871 42.059 0.149 0.000 1.138 255 L HN 0.120 nan 8.230 nan 0.000 0.491 256 V N 3.573 123.578 119.914 0.152 0.000 2.439 256 V HA 0.195 4.314 4.120 -0.001 0.000 0.282 256 V C -0.166 175.960 176.094 0.053 0.000 1.039 256 V CA -0.699 61.657 62.300 0.093 0.000 0.913 256 V CB 1.888 33.760 31.823 0.081 0.000 0.983 256 V HN 0.641 nan 8.190 nan 0.000 0.460 257 D N 2.302 122.708 120.400 0.010 0.000 2.225 257 D HA 0.666 5.305 4.640 -0.001 0.000 0.249 257 D C 0.170 176.410 176.300 -0.101 0.000 1.052 257 D CA 0.178 54.164 54.000 -0.023 0.000 0.909 257 D CB 1.725 42.517 40.800 -0.013 0.000 1.186 257 D HN 0.820 nan 8.370 nan 0.000 0.431 258 T N -2.144 112.328 114.554 -0.137 0.000 2.883 258 T HA 0.319 4.669 4.350 -0.001 0.000 0.301 258 T C 0.671 175.269 174.700 -0.170 0.000 1.158 258 T CA -0.896 61.061 62.100 -0.238 0.000 1.007 258 T CB 0.927 69.508 68.868 -0.478 0.000 1.186 258 T HN 0.275 nan 8.240 nan 0.000 0.499 259 N N 0.453 119.049 118.700 -0.173 0.000 2.184 259 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 259 N C 1.850 177.300 175.510 -0.100 0.000 1.011 259 N CA 1.555 54.535 53.050 -0.116 0.000 0.867 259 N CB -0.443 37.978 38.487 -0.111 0.000 0.993 259 N HN 0.562 nan 8.380 nan 0.000 0.433 260 M N 0.324 119.839 119.600 -0.142 0.000 2.319 260 M HA -0.029 4.450 4.480 -0.001 0.000 0.265 260 M C 1.900 178.180 176.300 -0.033 0.000 1.068 260 M CA 0.819 56.063 55.300 -0.093 0.000 1.118 260 M CB -0.303 32.204 32.600 -0.155 0.000 1.395 260 M HN 0.068 nan 8.290 nan 0.000 0.435 261 S N 0.778 116.457 115.700 -0.034 0.000 2.413 261 S HA -0.195 4.275 4.470 -0.001 0.000 0.237 261 S C 1.676 176.279 174.600 0.006 0.000 1.044 261 S CA 1.636 59.837 58.200 0.002 0.000 1.024 261 S CB -0.302 62.897 63.200 -0.002 0.000 0.829 261 S HN 0.401 nan 8.310 nan 0.000 0.475 262 E N 0.336 120.532 120.200 -0.008 0.000 2.479 262 E HA 0.134 4.484 4.350 -0.001 0.000 0.193 262 E C 1.411 178.009 176.600 -0.003 0.000 1.049 262 E CA 0.407 56.803 56.400 -0.007 0.000 0.870 262 E CB 0.163 29.854 29.700 -0.014 0.000 0.944 262 E HN 0.419 nan 8.360 nan 0.000 0.492 263 K N -1.267 119.138 120.400 0.009 0.000 2.370 263 K HA 0.170 4.490 4.320 -0.001 0.000 0.194 263 K C 0.240 176.875 176.600 0.058 0.000 1.070 263 K CA 0.188 56.491 56.287 0.027 0.000 0.998 263 K CB 0.731 33.250 32.500 0.032 0.000 0.911 263 K HN -0.091 nan 8.250 nan 0.000 0.533 264 T N 1.767 116.360 114.554 0.066 0.000 2.919 264 T HA 0.180 4.530 4.350 -0.001 0.000 0.302 264 T C -0.547 174.231 174.700 0.131 0.000 1.031 264 T CA 0.049 62.214 62.100 0.109 0.000 1.127 264 T CB 0.691 69.613 68.868 0.090 0.000 0.952 264 T HN -0.134 nan 8.240 nan 0.000 0.540 265 L N 4.174 125.529 121.223 0.219 0.000 2.408 265 L HA 0.501 4.841 4.340 -0.001 0.000 0.257 265 L C 0.070 177.225 176.870 0.475 0.000 1.053 265 L CA 0.058 55.098 54.840 0.334 0.000 0.922 265 L CB 0.214 42.481 42.059 0.347 0.000 1.261 265 L HN 0.872 nan 8.230 nan 0.000 0.458 266 S N 2.134 118.041 115.700 0.344 0.000 2.643 266 S HA 0.570 5.040 4.470 -0.001 0.000 0.270 266 S C -0.427 173.996 174.600 -0.294 0.000 1.166 266 S CA -0.888 57.333 58.200 0.034 0.000 0.815 266 S CB 0.746 63.932 63.200 -0.023 0.000 1.139 266 S HN 0.283 nan 8.310 nan 0.000 0.472 267 I N 1.647 121.676 120.570 -0.902 0.000 2.752 267 I HA 0.179 4.348 4.170 -0.001 0.000 0.287 267 I C 0.373 176.344 176.117 -0.243 0.000 1.188 267 I CA 0.019 60.891 61.300 -0.714 0.000 1.427 267 I CB 0.443 37.913 38.000 -0.884 0.000 1.365 267 I HN 0.644 nan 8.210 nan 0.000 0.585 268 E N 6.611 126.772 120.200 -0.065 0.000 2.349 268 E HA 0.074 4.423 4.350 -0.001 0.000 0.262 268 E C 0.569 177.140 176.600 -0.048 0.000 1.088 268 E CA -0.484 55.901 56.400 -0.025 0.000 0.899 268 E CB 1.152 30.877 29.700 0.042 0.000 1.044 268 E HN 0.615 nan 8.360 nan 0.000 0.420 269 M N 0.717 120.293 119.600 -0.040 0.000 2.562 269 M HA -0.033 4.446 4.480 -0.001 0.000 0.257 269 M C 1.718 178.059 176.300 0.069 0.000 1.099 269 M CA 0.570 55.859 55.300 -0.017 0.000 1.099 269 M CB -1.063 31.497 32.600 -0.066 0.000 1.427 269 M HN 0.543 nan 8.290 nan 0.000 0.489 270 A N 0.593 123.446 122.820 0.056 0.000 1.930 270 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 270 A C 2.238 179.849 177.584 0.046 0.000 1.175 270 A CA 1.262 53.334 52.037 0.059 0.000 0.627 270 A CB -0.199 18.833 19.000 0.053 0.000 0.815 270 A HN 0.293 nan 8.150 nan 0.000 0.443 271 K N -0.663 119.760 120.400 0.038 0.000 2.116 271 K HA 0.037 4.356 4.320 -0.001 0.000 0.203 271 K C 1.786 178.397 176.600 0.017 0.000 1.052 271 K CA 0.675 56.986 56.287 0.039 0.000 0.952 271 K CB -0.774 31.766 32.500 0.067 0.000 0.729 271 K HN 0.406 nan 8.250 nan 0.000 0.446 272 L N 2.162 123.380 121.223 -0.008 0.000 2.079 272 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 272 L C 2.176 179.052 176.870 0.010 0.000 1.081 272 L CA 1.614 56.443 54.840 -0.019 0.000 0.752 272 L CB -0.259 41.777 42.059 -0.040 0.000 0.896 272 L HN 0.049 nan 8.230 nan 0.000 0.433 273 R N -0.735 119.786 120.500 0.035 0.000 2.092 273 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 273 R C 2.027 178.320 176.300 -0.011 0.000 1.119 273 R CA 1.258 57.366 56.100 0.013 0.000 0.970 273 R CB -0.492 29.817 30.300 0.016 0.000 0.864 273 R HN 0.577 nan 8.270 nan 0.000 0.440 274 Q N 0.472 120.272 119.800 0.001 0.000 2.515 274 Q HA 0.002 4.342 4.340 -0.001 0.000 0.215 274 Q C 0.311 176.305 176.000 -0.011 0.000 0.983 274 Q CA 0.419 56.219 55.803 -0.004 0.000 0.905 274 Q CB -0.008 28.738 28.738 0.013 0.000 0.961 274 Q HN 0.221 nan 8.270 nan 0.000 0.503 275 A N 0.821 123.633 122.820 -0.013 0.000 2.440 275 A HA 0.087 4.407 4.320 -0.001 0.000 0.251 275 A C 0.959 178.513 177.584 -0.051 0.000 1.089 275 A CA -0.261 51.768 52.037 -0.013 0.000 0.779 275 A CB 0.488 19.485 19.000 -0.007 0.000 1.022 275 A HN 0.343 nan 8.150 nan 0.000 0.492 276 R N 1.205 121.673 120.500 -0.053 0.000 2.094 276 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 276 R C -0.680 175.432 176.300 -0.314 0.000 1.137 276 R CA 1.672 57.675 56.100 -0.162 0.000 0.943 276 R CB -0.176 30.074 30.300 -0.083 0.000 0.850 276 R HN 0.709 nan 8.270 nan 0.000 0.433 277 Y N -0.960 119.321 120.300 -0.032 0.000 2.373 277 Y HA 0.323 4.871 4.550 -0.002 0.000 0.336 277 Y C -0.836 175.029 175.900 -0.058 0.000 0.979 277 Y CA -0.803 57.272 58.100 -0.042 0.000 1.080 277 Y CB 2.321 40.756 38.460 -0.042 0.000 1.190 277 Y HN -0.053 nan 8.280 nan 0.000 0.446 278 S N 5.223 120.971 115.700 0.080 0.000 2.707 278 S HA 0.643 5.112 4.470 -0.001 0.000 0.312 278 S C -1.179 173.424 174.600 0.004 0.000 1.116 278 S CA -0.487 57.718 58.200 0.009 0.000 1.078 278 S CB -0.144 63.048 63.200 -0.013 0.000 0.997 278 S HN 0.568 nan 8.310 nan 0.000 0.477 279 I N 4.517 125.072 120.570 -0.024 0.000 2.330 279 I HA 0.443 4.612 4.170 -0.001 0.000 0.289 279 I C 0.986 177.064 176.117 -0.065 0.000 1.001 279 I CA -0.776 60.502 61.300 -0.038 0.000 1.193 279 I CB 1.435 39.407 38.000 -0.048 0.000 1.345 279 I HN 0.713 nan 8.210 nan 0.000 0.461 280 G N 6.875 115.635 108.800 -0.068 0.000 2.377 280 G HA2 0.628 4.587 3.960 -0.001 0.000 0.299 280 G HA3 0.628 4.587 3.960 -0.001 0.000 0.299 280 G C -0.848 174.006 174.900 -0.077 0.000 1.150 280 G CA -0.431 44.619 45.100 -0.083 0.000 0.847 280 G HN 0.669 nan 8.290 nan 0.000 0.501 281 I N 1.286 121.809 120.570 -0.079 0.000 2.468 281 I HA 0.758 4.927 4.170 -0.001 0.000 0.285 281 I C -0.435 175.642 176.117 -0.066 0.000 1.039 281 I CA -0.633 60.630 61.300 -0.061 0.000 1.074 281 I CB 1.464 39.441 38.000 -0.039 0.000 1.228 281 I HN 0.754 nan 8.210 nan 0.000 0.436 282 A N 8.011 130.795 122.820 -0.059 0.000 2.601 282 A HA 0.886 5.205 4.320 -0.001 0.000 0.291 282 A C -1.234 176.327 177.584 -0.039 0.000 1.075 282 A CA -0.648 51.355 52.037 -0.056 0.000 0.671 282 A CB 1.978 20.935 19.000 -0.071 0.000 1.277 282 A HN 0.925 nan 8.150 nan 0.000 0.417 283 M N -0.253 119.330 119.600 -0.028 0.000 2.682 283 M HA 0.815 5.294 4.480 -0.001 0.000 0.272 283 M C -0.233 176.065 176.300 -0.004 0.000 1.232 283 M CA 0.094 55.387 55.300 -0.011 0.000 0.849 283 M CB 1.993 34.590 32.600 -0.004 0.000 1.695 283 M HN 2.638 nan 8.290 nan 0.000 0.481 284 G N 1.246 110.052 108.800 0.010 0.000 3.326 284 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.681 284 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.681 284 G C -0.476 174.442 174.900 0.030 0.000 1.255 284 G CA -0.276 44.831 45.100 0.011 0.000 0.976 284 G HN 1.004 nan 8.290 nan 0.000 0.563 285 E N 0.420 120.633 120.200 0.020 0.000 2.331 285 E HA -0.170 4.179 4.350 -0.001 0.000 0.199 285 E C 2.249 178.874 176.600 0.041 0.000 1.008 285 E CA 1.269 57.681 56.400 0.019 0.000 0.843 285 E CB 0.217 29.903 29.700 -0.024 0.000 0.761 285 E HN 0.754 nan 8.360 nan 0.000 0.507 286 E N 1.245 121.457 120.200 0.021 0.000 2.318 286 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 286 E C 1.248 177.852 176.600 0.006 0.000 0.998 286 E CA 0.613 57.018 56.400 0.010 0.000 0.859 286 E CB 0.046 29.733 29.700 -0.020 0.000 0.812 286 E HN 0.102 nan 8.360 nan 0.000 0.492 287 K N 0.191 120.596 120.400 0.009 0.000 2.444 287 K HA -0.012 4.307 4.320 -0.001 0.000 0.193 287 K C 1.418 178.036 176.600 0.030 0.000 1.024 287 K CA -0.042 56.236 56.287 -0.014 0.000 1.077 287 K CB -0.120 32.357 32.500 -0.038 0.000 0.833 287 K HN 0.129 nan 8.250 nan 0.000 0.517 288 Y N 2.700 122.974 120.300 -0.043 0.000 2.053 288 Y HA -0.372 4.177 4.550 -0.001 0.000 0.277 288 Y C 2.567 178.455 175.900 -0.020 0.000 1.159 288 Y CA 2.342 60.422 58.100 -0.034 0.000 1.125 288 Y CB -0.542 37.907 38.460 -0.018 0.000 0.969 288 Y HN 0.158 nan 8.280 nan 0.000 0.492 289 S N -0.707 115.027 115.700 0.056 0.000 2.389 289 S HA -0.262 4.207 4.470 -0.001 0.000 0.231 289 S C 2.239 176.818 174.600 -0.035 0.000 1.052 289 S CA 1.577 59.773 58.200 -0.006 0.000 1.053 289 S CB -1.636 61.615 63.200 0.085 0.000 0.886 289 S HN 0.627 nan 8.310 nan 0.000 0.456 290 G N 0.997 109.791 108.800 -0.010 0.000 2.492 290 G HA2 0.211 4.170 3.960 -0.001 0.000 0.214 290 G HA3 0.211 4.170 3.960 -0.001 0.000 0.214 290 G C 1.411 176.341 174.900 0.049 0.000 1.147 290 G CA 0.463 45.618 45.100 0.091 0.000 0.809 290 G HN 0.552 nan 8.290 nan 0.000 0.533 291 I N 0.107 120.615 120.570 -0.104 0.000 2.179 291 I HA -0.120 4.049 4.170 -0.001 0.000 0.242 291 I C 2.602 178.522 176.117 -0.328 0.000 1.088 291 I CA 0.673 61.858 61.300 -0.190 0.000 1.357 291 I CB -0.208 37.668 38.000 -0.208 0.000 1.051 291 I HN 0.127 nan 8.210 nan 0.000 0.409 292 L N 0.905 121.857 121.223 -0.451 0.000 2.017 292 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 292 L C 2.483 179.038 176.870 -0.524 0.000 1.073 292 L CA 2.066 56.541 54.840 -0.609 0.000 0.745 292 L CB -0.778 40.862 42.059 -0.699 0.000 0.894 292 L HN 0.228 nan 8.230 nan 0.000 0.432 293 G N -1.435 107.229 108.800 -0.227 0.000 2.432 293 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 293 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 293 G C 1.575 176.225 174.900 -0.417 0.000 1.135 293 G CA 0.681 45.714 45.100 -0.111 0.000 0.767 293 G HN 0.563 nan 8.290 nan 0.000 0.550 294 A N 0.270 122.850 122.820 -0.399 0.000 1.968 294 A HA 0.232 4.551 4.320 -0.001 0.000 0.217 294 A C 2.370 179.784 177.584 -0.283 0.000 1.169 294 A CA 0.877 52.705 52.037 -0.347 0.000 0.638 294 A CB -0.214 18.695 19.000 -0.153 0.000 0.812 294 A HN 0.359 nan 8.150 nan 0.000 0.446 295 L N -1.852 119.157 121.223 -0.356 0.000 2.095 295 L HA -0.103 4.236 4.340 -0.001 0.000 0.204 295 L C 2.404 179.174 176.870 -0.167 0.000 1.080 295 L CA 1.248 55.885 54.840 -0.339 0.000 0.759 295 L CB -0.784 40.891 42.059 -0.641 0.000 0.914 295 L HN 0.496 nan 8.230 nan 0.000 0.439 296 H N -0.663 118.310 119.070 -0.161 0.000 2.456 296 H HA -0.095 4.460 4.556 -0.002 0.000 0.296 296 H C 2.034 177.222 175.328 -0.233 0.000 1.079 296 H CA 0.632 56.610 56.048 -0.118 0.000 1.322 296 H CB 0.103 29.820 29.762 -0.075 0.000 1.388 296 H HN 0.384 nan 8.280 nan 0.000 0.538 297 G N -0.539 108.076 108.800 -0.309 0.000 3.088 297 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.217 297 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.217 297 G C 0.399 174.796 174.900 -0.838 0.000 1.159 297 G CA -0.367 44.285 45.100 -0.746 0.000 0.760 297 G HN 0.257 nan 8.290 nan 0.000 0.550 298 R N -1.121 119.103 120.500 -0.460 0.000 3.627 298 R HA -0.239 4.100 4.340 -0.001 0.000 0.281 298 R C 0.472 176.586 176.300 -0.311 0.000 1.140 298 R CA 0.818 56.734 56.100 -0.307 0.000 0.761 298 R CB -2.387 27.783 30.300 -0.218 0.000 1.181 298 R HN 0.637 nan 8.270 nan 0.000 0.472 299 Y N 0.415 120.622 120.300 -0.155 0.000 2.571 299 Y HA 0.036 4.585 4.550 -0.002 0.000 0.294 299 Y C 1.609 177.432 175.900 -0.128 0.000 1.141 299 Y CA 0.591 58.604 58.100 -0.145 0.000 1.308 299 Y CB 0.242 38.589 38.460 -0.190 0.000 1.002 299 Y HN 0.278 nan 8.280 nan 0.000 0.551 300 I N -3.618 116.936 120.570 -0.026 0.000 2.619 300 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 300 I C -0.333 175.746 176.117 -0.062 0.000 1.100 300 I CA -0.773 60.501 61.300 -0.044 0.000 1.043 300 I CB 2.111 40.073 38.000 -0.064 0.000 1.239 300 I HN -0.068 nan 8.210 nan 0.000 0.420 301 N N 2.883 121.563 118.700 -0.034 0.000 2.305 301 N HA 0.127 4.867 4.740 -0.001 0.000 0.179 301 N C -0.046 175.463 175.510 -0.001 0.000 1.019 301 N CA 0.518 53.553 53.050 -0.024 0.000 0.869 301 N CB 0.162 38.640 38.487 -0.015 0.000 1.000 301 N HN 0.572 nan 8.380 nan 0.000 0.431 302 C N 1.173 120.483 119.300 0.018 0.000 2.397 302 C HA 0.673 5.132 4.460 -0.001 0.000 0.343 302 C C -0.326 174.640 174.990 -0.040 0.000 1.188 302 C CA -0.966 58.058 59.018 0.009 0.000 1.992 302 C CB 1.098 28.863 27.740 0.043 0.000 2.358 302 C HN 0.263 nan 8.230 nan 0.000 0.518 303 L N 2.485 123.677 121.223 -0.053 0.000 2.409 303 L HA 0.776 5.116 4.340 -0.001 0.000 0.272 303 L C -1.000 175.834 176.870 -0.060 0.000 0.980 303 L CA -0.050 54.743 54.840 -0.079 0.000 0.826 303 L CB 1.623 43.609 42.059 -0.121 0.000 1.268 303 L HN 0.550 nan 8.230 nan 0.000 0.407 304 V N 4.377 124.259 119.914 -0.054 0.000 2.409 304 V HA 0.858 4.978 4.120 -0.001 0.000 0.291 304 V C -0.057 176.016 176.094 -0.036 0.000 1.020 304 V CA -0.069 62.210 62.300 -0.035 0.000 0.848 304 V CB 1.530 33.342 31.823 -0.018 0.000 0.990 304 V HN 0.929 nan 8.190 nan 0.000 0.430 305 T N 3.240 117.775 114.554 -0.032 0.000 2.749 305 T HA 0.400 4.749 4.350 -0.001 0.000 0.310 305 T C -1.107 173.581 174.700 -0.019 0.000 1.496 305 T CA -0.653 61.431 62.100 -0.027 0.000 1.006 305 T CB 1.693 70.538 68.868 -0.039 0.000 1.457 305 T HN 0.807 nan 8.240 nan 0.000 0.497 306 N N 1.175 119.871 118.700 -0.007 0.000 2.448 306 N HA 0.431 5.170 4.740 -0.001 0.000 0.274 306 N C 1.204 176.715 175.510 0.002 0.000 1.239 306 N CA -0.755 52.294 53.050 -0.001 0.000 0.982 306 N CB 0.412 38.906 38.487 0.011 0.000 1.199 306 N HN 0.712 nan 8.380 nan 0.000 0.576 307 R N -0.404 120.101 120.500 0.008 0.000 2.070 307 R HA -0.205 4.134 4.340 -0.001 0.000 0.232 307 R C 1.766 178.082 176.300 0.027 0.000 1.138 307 R CA 1.889 58.000 56.100 0.019 0.000 0.936 307 R CB -0.419 29.896 30.300 0.025 0.000 0.839 307 R HN 0.875 nan 8.270 nan 0.000 0.429 308 E N -0.654 119.560 120.200 0.023 0.000 2.065 308 E HA -0.223 4.126 4.350 -0.001 0.000 0.201 308 E C 1.503 178.119 176.600 0.026 0.000 1.016 308 E CA 2.314 58.727 56.400 0.022 0.000 0.818 308 E CB -0.131 29.577 29.700 0.014 0.000 0.749 308 E HN 0.329 nan 8.360 nan 0.000 0.453 309 T N 0.538 115.109 114.554 0.028 0.000 2.867 309 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 309 T C 1.822 176.557 174.700 0.058 0.000 1.057 309 T CA 1.022 63.150 62.100 0.047 0.000 1.136 309 T CB -0.301 68.589 68.868 0.037 0.000 0.874 309 T HN 0.402 nan 8.240 nan 0.000 0.466 310 A N 2.041 124.883 122.820 0.038 0.000 1.865 310 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 310 A C 2.125 179.751 177.584 0.071 0.000 1.191 310 A CA 1.694 53.756 52.037 0.040 0.000 0.623 310 A CB -0.628 18.385 19.000 0.023 0.000 0.826 310 A HN 0.560 nan 8.150 nan 0.000 0.444 311 E N -0.991 119.251 120.200 0.071 0.000 2.409 311 E HA -0.080 4.270 4.350 -0.001 0.000 0.198 311 E C 1.521 178.168 176.600 0.077 0.000 1.024 311 E CA 0.313 56.763 56.400 0.083 0.000 0.861 311 E CB -0.056 29.689 29.700 0.075 0.000 0.788 311 E HN 0.413 nan 8.360 nan 0.000 0.521 312 L N -0.094 121.176 121.223 0.079 0.000 2.249 312 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 312 L C 1.718 178.702 176.870 0.190 0.000 1.090 312 L CA 1.288 56.157 54.840 0.048 0.000 0.802 312 L CB -0.014 42.055 42.059 0.017 0.000 0.947 312 L HN 0.139 nan 8.230 nan 0.000 0.453 313 L N -1.561 119.825 121.223 0.272 0.000 2.492 313 L HA -0.047 4.292 4.340 -0.001 0.000 0.223 313 L C 1.771 178.831 176.870 0.317 0.000 1.132 313 L CA 0.370 55.425 54.840 0.358 0.000 0.850 313 L CB -0.164 42.010 42.059 0.191 0.000 0.966 313 L HN 0.180 nan 8.230 nan 0.000 0.454 314 L N -0.992 120.346 121.223 0.192 0.000 2.585 314 L HA 0.092 4.431 4.340 -0.001 0.000 0.226 314 L C 1.148 178.072 176.870 0.089 0.000 1.113 314 L CA 0.055 54.963 54.840 0.114 0.000 0.876 314 L CB -0.010 42.087 42.059 0.064 0.000 1.072 314 L HN 0.145 nan 8.230 nan 0.000 0.468 315 K N 0.000 120.463 120.400 0.105 0.000 2.780 315 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 315 K CA 0.000 56.333 56.287 0.076 0.000 0.838 315 K CB 0.000 32.531 32.500 0.052 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543