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 1te6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIEKIWAREI LDSRGNPTVE VDLYTAKGLF RAAVPSGAST GIYEALELRD DATA SEQUENCE GDKQRYLGKG VLKAVDHINS TIAPALISSG LSVVEQEKLD NLMLELDGTE DATA SEQUENCE NKSKFGANAI LGVSLAVCKA GAAERELPLY RHIAQLAGNS DLILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PVGAESFRDA MRLGAEVYHT LKGVIKDKYG DATA SEQUENCE KDATNVGDEG GFAPNILENS EALELVKEAI DKAGYTEKIV IGMDVAASEF DATA SEQUENCE YRDGKYDLDF KSPTDPSRYI TGDQLGALYQ DFVRDYPVVS IEDPFDQDDW DATA SEQUENCE AAWSKFTANV GIQIVGDDLT VTNPKRIERA VEEKACNCLL LKVNQIGSVT DATA SEQUENCE EAIQACKLAQ ENGWGVMVSH RSGETEDTFI ADLVVGLCTG QIKTGAPCRS DATA SEQUENCE ERLAKYNQLM RIEEELGDEA RFAGHNFRNP SVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 I N 1.956 122.555 120.570 0.049 0.000 2.416 2 I HA 0.277 4.449 4.170 0.003 0.000 0.288 2 I C 1.375 177.545 176.117 0.089 0.000 1.051 2 I CA -0.193 61.154 61.300 0.079 0.000 1.375 2 I CB 0.636 38.679 38.000 0.072 0.000 1.407 2 I HN 0.754 nan 8.210 nan 0.000 0.516 3 E N 4.590 124.865 120.200 0.125 0.000 2.140 3 E HA 0.061 4.413 4.350 0.003 0.000 0.191 3 E C 0.397 177.053 176.600 0.094 0.000 0.973 3 E CA 0.557 57.017 56.400 0.100 0.000 0.829 3 E CB 0.520 30.284 29.700 0.107 0.000 0.781 3 E HN 0.481 nan 8.360 nan 0.000 0.466 4 K N 0.355 120.858 120.400 0.172 0.000 2.587 4 K HA 0.394 4.715 4.320 0.003 0.000 0.276 4 K C -2.037 174.743 176.600 0.300 0.000 0.956 4 K CA -0.426 55.964 56.287 0.170 0.000 0.857 4 K CB 1.505 34.017 32.500 0.019 0.000 1.431 4 K HN -0.108 nan 8.250 nan 0.000 0.420 5 I N 2.987 123.710 120.570 0.255 0.000 2.500 5 I HA 0.395 4.567 4.170 0.003 0.000 0.286 5 I C -1.347 174.962 176.117 0.319 0.000 1.063 5 I CA -0.521 60.930 61.300 0.251 0.000 1.062 5 I CB 1.596 39.673 38.000 0.128 0.000 1.223 5 I HN 0.539 nan 8.210 nan 0.000 0.435 6 W N 7.452 128.825 121.300 0.122 0.000 2.715 6 W HA 0.784 5.446 4.660 0.003 0.000 0.331 6 W C -1.378 175.173 176.519 0.053 0.000 1.031 6 W CA -0.655 56.739 57.345 0.081 0.000 1.237 6 W CB 1.992 31.517 29.460 0.110 0.000 1.378 6 W HN 0.521 nan 8.180 nan 0.000 0.454 7 A N 6.250 128.682 122.820 -0.647 0.000 2.320 7 A HA 0.895 5.217 4.320 0.003 0.000 0.334 7 A C -0.731 176.452 177.584 -0.668 0.000 1.147 7 A CA -0.740 51.007 52.037 -0.484 0.000 0.820 7 A CB 1.516 20.313 19.000 -0.339 0.000 1.218 7 A HN 0.777 nan 8.150 nan 0.000 0.482 8 R N 0.518 120.830 120.500 -0.314 0.000 2.831 8 R HA 0.660 5.002 4.340 0.003 0.000 0.266 8 R C -1.060 175.166 176.300 -0.124 0.000 1.051 8 R CA -0.780 55.202 56.100 -0.196 0.000 0.943 8 R CB 1.241 31.530 30.300 -0.019 0.000 1.228 8 R HN 0.607 nan 8.270 nan 0.000 0.467 9 E N 2.032 122.182 120.200 -0.083 0.000 2.109 9 E HA 0.338 4.689 4.350 0.003 0.000 0.278 9 E C -0.499 176.064 176.600 -0.062 0.000 0.954 9 E CA -0.763 55.585 56.400 -0.087 0.000 0.779 9 E CB 0.876 30.525 29.700 -0.085 0.000 1.093 9 E HN 0.494 nan 8.360 nan 0.000 0.401 10 I N 0.847 121.373 120.570 -0.073 0.000 3.133 10 I HA 0.517 4.689 4.170 0.003 0.000 0.311 10 I C -0.880 175.185 176.117 -0.087 0.000 1.072 10 I CA -1.298 59.972 61.300 -0.050 0.000 1.015 10 I CB 1.352 39.336 38.000 -0.027 0.000 1.233 10 I HN 0.325 nan 8.210 nan 0.000 0.473 11 L N 1.877 123.066 121.223 -0.057 0.000 2.322 11 L HA 0.425 4.767 4.340 0.003 0.000 0.279 11 L C -0.595 176.248 176.870 -0.045 0.000 1.036 11 L CA -0.771 54.028 54.840 -0.069 0.000 0.807 11 L CB 1.499 43.546 42.059 -0.020 0.000 1.226 11 L HN 0.746 nan 8.230 nan 0.000 0.433 12 D N -0.100 120.268 120.400 -0.053 0.000 2.506 12 D HA 0.063 4.705 4.640 0.003 0.000 0.272 12 D C 1.024 177.311 176.300 -0.021 0.000 1.214 12 D CA -0.388 53.590 54.000 -0.037 0.000 1.067 12 D CB 0.710 41.482 40.800 -0.047 0.000 1.117 12 D HN 0.478 nan 8.370 nan 0.000 0.578 13 S N -1.026 114.663 115.700 -0.018 0.000 2.493 13 S HA -0.159 4.312 4.470 0.003 0.000 0.243 13 S C 1.367 175.960 174.600 -0.012 0.000 0.991 13 S CA 0.556 58.750 58.200 -0.010 0.000 0.957 13 S CB -0.432 62.762 63.200 -0.010 0.000 0.756 13 S HN 0.523 nan 8.310 nan 0.000 0.521 14 R N 0.189 120.678 120.500 -0.019 0.000 2.397 14 R HA 0.301 4.643 4.340 0.003 0.000 0.241 14 R C 1.266 177.569 176.300 0.005 0.000 0.914 14 R CA 0.395 56.487 56.100 -0.013 0.000 1.071 14 R CB 0.379 30.662 30.300 -0.029 0.000 1.116 14 R HN 0.541 nan 8.270 nan 0.000 0.524 15 G N 1.409 110.213 108.800 0.007 0.000 2.131 15 G HA2 -0.210 3.752 3.960 0.003 0.000 0.223 15 G HA3 -0.210 3.752 3.960 0.003 0.000 0.223 15 G C -0.426 174.490 174.900 0.027 0.000 0.990 15 G CA -0.412 44.708 45.100 0.034 0.000 0.671 15 G HN 0.223 nan 8.290 nan 0.000 0.521 16 N N 1.032 119.713 118.700 -0.032 0.000 2.443 16 N HA 0.529 5.271 4.740 0.003 0.000 0.295 16 N C -2.746 172.647 175.510 -0.195 0.000 1.076 16 N CA -1.450 51.545 53.050 -0.092 0.000 0.919 16 N CB 1.706 40.158 38.487 -0.057 0.000 1.176 16 N HN 0.012 nan 8.380 nan 0.000 0.487 17 P HA 0.120 nan 4.420 nan 0.000 0.269 17 P C -0.156 177.025 177.300 -0.197 0.000 1.215 17 P CA 0.248 63.125 63.100 -0.372 0.000 0.780 17 P CB 0.715 32.089 31.700 -0.544 0.000 0.898 18 T N 0.460 114.921 114.554 -0.154 0.000 2.739 18 T HA 0.356 4.708 4.350 0.003 0.000 0.303 18 T C -1.319 173.324 174.700 -0.095 0.000 1.389 18 T CA -0.557 61.481 62.100 -0.105 0.000 1.001 18 T CB 0.651 69.472 68.868 -0.079 0.000 1.436 18 T HN -0.047 nan 8.240 nan 0.000 0.500 19 V N 2.672 122.538 119.914 -0.080 0.000 2.546 19 V HA 0.562 4.684 4.120 0.003 0.000 0.284 19 V C 0.221 176.273 176.094 -0.072 0.000 1.050 19 V CA -0.208 62.042 62.300 -0.082 0.000 0.981 19 V CB 1.184 32.961 31.823 -0.076 0.000 0.990 19 V HN 0.842 nan 8.190 nan 0.000 0.474 20 E N 3.662 123.817 120.200 -0.075 0.000 2.272 20 E HA 0.698 5.050 4.350 0.003 0.000 0.269 20 E C -1.947 174.616 176.600 -0.061 0.000 0.877 20 E CA -0.545 55.824 56.400 -0.052 0.000 0.755 20 E CB 2.331 32.013 29.700 -0.029 0.000 1.192 20 E HN 0.429 nan 8.360 nan 0.000 0.422 21 V N 3.300 123.192 119.914 -0.037 0.000 2.656 21 V HA 0.346 4.468 4.120 0.003 0.000 0.307 21 V C -1.106 175.001 176.094 0.021 0.000 1.051 21 V CA -0.935 61.352 62.300 -0.022 0.000 0.893 21 V CB 2.069 33.873 31.823 -0.031 0.000 0.999 21 V HN 0.725 nan 8.190 nan 0.000 0.426 22 D N 3.946 124.390 120.400 0.073 0.000 2.303 22 D HA 0.479 5.120 4.640 0.003 0.000 0.236 22 D C -0.833 175.501 176.300 0.057 0.000 1.068 22 D CA -0.218 53.805 54.000 0.037 0.000 0.830 22 D CB 1.938 42.819 40.800 0.135 0.000 1.109 22 D HN 0.208 nan 8.370 nan 0.000 0.496 23 L N 3.931 125.138 121.223 -0.026 0.000 2.305 23 L HA 0.430 4.771 4.340 0.003 0.000 0.284 23 L C -1.518 175.371 176.870 0.030 0.000 1.013 23 L CA -0.619 54.276 54.840 0.091 0.000 0.819 23 L CB 0.505 42.641 42.059 0.128 0.000 1.227 23 L HN 0.351 nan 8.230 nan 0.000 0.417 24 Y N 2.931 123.333 120.300 0.170 0.000 2.360 24 Y HA 0.637 5.189 4.550 0.003 0.000 0.337 24 Y C 0.881 176.881 175.900 0.167 0.000 1.039 24 Y CA -0.289 57.903 58.100 0.153 0.000 1.109 24 Y CB 2.089 40.595 38.460 0.078 0.000 1.201 24 Y HN 0.681 nan 8.280 nan 0.000 0.458 25 T N -2.053 112.711 114.554 0.350 0.000 2.804 25 T HA 0.635 4.987 4.350 0.003 0.000 0.290 25 T C 0.851 175.678 174.700 0.211 0.000 1.099 25 T CA -0.405 61.845 62.100 0.249 0.000 1.011 25 T CB 1.232 70.233 68.868 0.222 0.000 1.291 25 T HN 0.552 nan 8.240 nan 0.000 0.523 26 A N 0.333 123.238 122.820 0.142 0.000 2.024 26 A HA -0.003 4.319 4.320 0.003 0.000 0.220 26 A C 2.101 179.757 177.584 0.120 0.000 1.164 26 A CA 1.099 53.199 52.037 0.105 0.000 0.643 26 A CB -0.787 18.254 19.000 0.069 0.000 0.806 26 A HN 0.660 nan 8.150 nan 0.000 0.451 27 K N -0.961 119.548 120.400 0.182 0.000 2.288 27 K HA 0.161 4.483 4.320 0.003 0.000 0.201 27 K C 1.161 177.852 176.600 0.152 0.000 1.048 27 K CA 0.951 57.369 56.287 0.218 0.000 0.956 27 K CB -0.331 32.380 32.500 0.351 0.000 0.746 27 K HN 0.681 nan 8.250 nan 0.000 0.461 28 G N 0.467 109.331 108.800 0.108 0.000 2.250 28 G HA2 -0.055 3.907 3.960 0.003 0.000 0.252 28 G HA3 -0.055 3.907 3.960 0.003 0.000 0.252 28 G C -1.900 172.724 174.900 -0.461 0.000 1.325 28 G CA -0.531 44.469 45.100 -0.166 0.000 1.091 28 G HN 0.102 nan 8.290 nan 0.000 0.476 29 L N 0.238 121.013 121.223 -0.747 0.000 2.307 29 L HA 0.901 5.243 4.340 0.003 0.000 0.282 29 L C -1.239 174.933 176.870 -1.163 0.000 1.051 29 L CA -0.885 53.418 54.840 -0.895 0.000 0.804 29 L CB 0.799 42.488 42.059 -0.616 0.000 1.197 29 L HN 0.460 nan 8.230 nan 0.000 0.431 30 F N 4.407 124.199 119.950 -0.264 0.000 2.579 30 F HA 0.593 5.121 4.527 0.002 0.000 0.325 30 F C -0.195 175.532 175.800 -0.121 0.000 1.162 30 F CA -0.656 57.264 58.000 -0.133 0.000 0.946 30 F CB 1.360 40.310 39.000 -0.083 0.000 1.211 30 F HN 0.518 nan 8.300 nan 0.000 0.447 31 R N 1.933 122.457 120.500 0.040 0.000 2.803 31 R HA 1.023 5.365 4.340 0.003 0.000 0.276 31 R C -1.636 174.694 176.300 0.050 0.000 0.978 31 R CA -1.061 55.053 56.100 0.024 0.000 0.939 31 R CB 2.311 32.605 30.300 -0.010 0.000 1.179 31 R HN 0.686 nan 8.270 nan 0.000 0.472 32 A N 1.094 123.929 122.820 0.025 0.000 2.587 32 A HA 0.841 5.163 4.320 0.003 0.000 0.293 32 A C -1.558 176.016 177.584 -0.015 0.000 1.087 32 A CA -0.486 51.560 52.037 0.014 0.000 0.692 32 A CB 1.930 20.921 19.000 -0.015 0.000 1.291 32 A HN 1.031 nan 8.150 nan 0.000 0.407 33 A N 0.169 122.978 122.820 -0.018 0.000 2.423 33 A HA 0.805 5.126 4.320 0.003 0.000 0.304 33 A C -0.961 176.597 177.584 -0.044 0.000 1.104 33 A CA -0.548 51.471 52.037 -0.030 0.000 0.757 33 A CB 1.387 20.378 19.000 -0.016 0.000 1.313 33 A HN 1.434 nan 8.150 nan 0.000 0.423 34 V N 2.785 122.669 119.914 -0.050 0.000 2.483 34 V HA 0.510 4.632 4.120 0.003 0.000 0.295 34 V C -2.015 174.055 176.094 -0.039 0.000 1.035 34 V CA -1.400 60.869 62.300 -0.052 0.000 0.896 34 V CB 1.580 33.368 31.823 -0.057 0.000 0.986 34 V HN 0.884 nan 8.190 nan 0.000 0.447 35 P HA 0.216 nan 4.420 nan 0.000 0.279 35 P C -0.271 177.009 177.300 -0.034 0.000 1.276 35 P CA -0.313 62.771 63.100 -0.028 0.000 0.801 35 P CB 0.862 32.554 31.700 -0.014 0.000 1.127 36 S N -0.879 114.797 115.700 -0.040 0.000 2.573 36 S HA 0.451 4.922 4.470 0.003 0.000 0.277 36 S C 0.688 175.272 174.600 -0.026 0.000 1.346 36 S CA 0.358 58.535 58.200 -0.038 0.000 1.034 36 S CB -0.053 63.119 63.200 -0.046 0.000 0.879 36 S HN 0.762 nan 8.310 nan 0.000 0.528 37 G N 0.747 109.536 108.800 -0.018 0.000 3.310 37 G HA2 0.755 4.717 3.960 0.003 0.000 0.174 37 G HA3 0.755 4.717 3.960 0.003 0.000 0.174 37 G C -0.994 173.907 174.900 0.002 0.000 1.097 37 G CA -0.379 44.718 45.100 -0.006 0.000 0.795 37 G HN 1.489 nan 8.290 nan 0.000 0.670 38 A N -0.697 122.127 122.820 0.006 0.000 2.455 38 A HA 0.632 4.953 4.320 0.003 0.000 0.300 38 A C 0.581 178.169 177.584 0.006 0.000 1.040 38 A CA 0.583 52.626 52.037 0.010 0.000 0.697 38 A CB 1.594 20.605 19.000 0.018 0.000 1.265 38 A HN 1.403 nan 8.150 nan 0.000 0.407 39 S N 0.636 116.340 115.700 0.006 0.000 2.425 39 S HA 0.101 4.573 4.470 0.003 0.000 0.225 39 S C 0.924 175.524 174.600 0.000 0.000 1.024 39 S CA 1.191 59.394 58.200 0.005 0.000 0.951 39 S CB -0.446 62.758 63.200 0.008 0.000 0.796 39 S HN 1.392 nan 8.310 nan 0.000 0.498 40 T N -1.390 113.164 114.554 -0.000 0.000 2.932 40 T HA 0.796 5.148 4.350 0.003 0.000 0.289 40 T C 0.017 174.708 174.700 -0.016 0.000 1.039 40 T CA -0.301 61.793 62.100 -0.010 0.000 1.024 40 T CB 1.668 70.532 68.868 -0.007 0.000 1.090 40 T HN 0.858 nan 8.240 nan 0.000 0.496 41 G N 0.133 108.908 108.800 -0.041 0.000 2.320 41 G HA2 0.382 4.344 3.960 0.003 0.000 0.297 41 G HA3 0.382 4.344 3.960 0.003 0.000 0.297 41 G C -0.322 174.495 174.900 -0.139 0.000 1.344 41 G CA -0.293 44.768 45.100 -0.065 0.000 0.851 41 G HN 1.028 nan 8.290 nan 0.000 0.567 42 I N -2.992 117.414 120.570 -0.275 0.000 4.624 42 I HA 0.327 4.499 4.170 0.003 0.000 0.327 42 I C 1.205 177.074 176.117 -0.414 0.000 1.295 42 I CA 0.357 61.408 61.300 -0.413 0.000 1.267 42 I CB -0.795 36.830 38.000 -0.625 0.000 1.249 42 I HN 0.572 nan 8.210 nan 0.000 0.440 43 Y N 3.373 123.673 120.300 0.000 0.000 2.439 43 Y HA 0.259 4.811 4.550 0.003 0.000 0.281 43 Y C 1.331 177.229 175.900 -0.003 0.000 1.145 43 Y CA -0.461 57.640 58.100 0.002 0.000 1.252 43 Y CB -0.509 37.956 38.460 0.009 0.000 1.271 43 Y HN 0.070 nan 8.280 nan 0.000 0.516 44 E N 2.471 122.782 120.200 0.185 0.000 2.422 44 E HA 0.332 4.684 4.350 0.003 0.000 0.260 44 E C -0.231 176.395 176.600 0.044 0.000 1.108 44 E CA -0.222 56.235 56.400 0.095 0.000 0.943 44 E CB 0.827 30.577 29.700 0.084 0.000 0.961 44 E HN 0.224 nan 8.360 nan 0.000 0.443 45 A N 2.963 125.800 122.820 0.029 0.000 2.445 45 A HA 0.318 4.639 4.320 0.003 0.000 0.242 45 A C -0.044 177.543 177.584 0.006 0.000 1.075 45 A CA -0.428 51.614 52.037 0.009 0.000 0.777 45 A CB 0.083 19.086 19.000 0.005 0.000 1.013 45 A HN 0.563 nan 8.150 nan 0.000 0.493 46 L N 1.672 122.893 121.223 -0.003 0.000 2.309 46 L HA 0.399 4.741 4.340 0.003 0.000 0.282 46 L C 0.388 177.260 176.870 0.002 0.000 1.036 46 L CA -0.647 54.192 54.840 -0.002 0.000 0.806 46 L CB 1.510 43.564 42.059 -0.009 0.000 1.220 46 L HN 0.919 nan 8.230 nan 0.000 0.429 47 E N 2.276 122.479 120.200 0.004 0.000 2.301 47 E HA 0.435 4.787 4.350 0.003 0.000 0.275 47 E C -0.936 175.672 176.600 0.014 0.000 1.030 47 E CA -0.878 55.526 56.400 0.006 0.000 0.852 47 E CB 1.843 31.541 29.700 -0.003 0.000 1.060 47 E HN 0.270 nan 8.360 nan 0.000 0.401 48 L N 3.015 124.254 121.223 0.028 0.000 2.265 48 L HA 0.322 4.664 4.340 0.003 0.000 0.288 48 L C -0.655 176.230 176.870 0.026 0.000 1.058 48 L CA -0.203 54.663 54.840 0.042 0.000 0.809 48 L CB 0.518 42.632 42.059 0.091 0.000 1.179 48 L HN 0.506 nan 8.230 nan 0.000 0.429 49 R N 2.998 123.510 120.500 0.020 0.000 2.732 49 R HA 0.297 4.639 4.340 0.003 0.000 0.278 49 R C 0.264 176.574 176.300 0.016 0.000 0.976 49 R CA -0.720 55.385 56.100 0.009 0.000 0.963 49 R CB 1.325 31.630 30.300 0.007 0.000 1.150 49 R HN 0.613 nan 8.270 nan 0.000 0.478 50 D N 0.611 121.017 120.400 0.011 0.000 2.117 50 D HA -0.033 4.609 4.640 0.003 0.000 0.198 50 D C 1.036 177.349 176.300 0.022 0.000 0.982 50 D CA 1.835 55.844 54.000 0.015 0.000 0.828 50 D CB 0.120 40.930 40.800 0.017 0.000 0.967 50 D HN 0.883 nan 8.370 nan 0.000 0.464 51 G N 1.030 109.845 108.800 0.026 0.000 2.141 51 G HA2 -0.240 3.722 3.960 0.003 0.000 0.242 51 G HA3 -0.240 3.722 3.960 0.003 0.000 0.242 51 G C -0.121 174.796 174.900 0.028 0.000 0.982 51 G CA 0.230 45.346 45.100 0.026 0.000 0.662 51 G HN 0.351 nan 8.290 nan 0.000 0.527 52 D N 0.741 121.162 120.400 0.035 0.000 2.453 52 D HA 0.340 4.982 4.640 0.003 0.000 0.223 52 D C 1.582 177.905 176.300 0.038 0.000 1.183 52 D CA -0.421 53.599 54.000 0.033 0.000 0.933 52 D CB 0.203 41.025 40.800 0.036 0.000 1.038 52 D HN 0.371 nan 8.370 nan 0.000 0.513 53 K N 1.703 122.121 120.400 0.029 0.000 2.520 53 K HA -0.131 4.191 4.320 0.003 0.000 0.197 53 K C 1.304 177.917 176.600 0.021 0.000 1.043 53 K CA 0.788 57.092 56.287 0.028 0.000 0.944 53 K CB 0.349 32.862 32.500 0.021 0.000 0.770 53 K HN 0.441 nan 8.250 nan 0.000 0.480 54 Q N -0.003 119.807 119.800 0.017 0.000 2.376 54 Q HA 0.033 4.374 4.340 0.003 0.000 0.206 54 Q C 0.424 176.419 176.000 -0.008 0.000 0.921 54 Q CA 0.441 56.245 55.803 0.002 0.000 0.911 54 Q CB 0.484 29.222 28.738 0.001 0.000 1.032 54 Q HN 0.171 nan 8.270 nan 0.000 0.510 55 R N -0.465 120.045 120.500 0.018 0.000 2.360 55 R HA 0.165 4.507 4.340 0.003 0.000 0.318 55 R C -0.948 175.425 176.300 0.121 0.000 0.950 55 R CA -0.416 55.697 56.100 0.021 0.000 0.837 55 R CB 0.379 30.718 30.300 0.066 0.000 1.165 55 R HN 0.021 nan 8.270 nan 0.000 0.458 56 Y N 4.872 125.173 120.300 0.002 0.000 3.491 56 Y HA -0.292 4.260 4.550 0.003 0.000 0.215 56 Y C 0.159 176.061 175.900 0.002 0.000 1.219 56 Y CA 0.573 58.674 58.100 0.001 0.000 1.485 56 Y CB -0.945 37.514 38.460 -0.001 0.000 1.450 56 Y HN 0.747 nan 8.280 nan 0.000 0.603 57 L N -1.080 120.205 121.223 0.103 0.000 3.839 57 L HA -0.293 4.048 4.340 0.003 0.000 0.416 57 L C 1.395 178.309 176.870 0.073 0.000 1.195 57 L CA 1.826 56.709 54.840 0.071 0.000 0.946 57 L CB -1.719 40.381 42.059 0.067 0.000 1.891 57 L HN 0.907 nan 8.230 nan 0.000 0.963 58 G N -1.535 107.315 108.800 0.083 0.000 2.143 58 G HA2 -0.368 3.594 3.960 0.003 0.000 0.248 58 G HA3 -0.368 3.594 3.960 0.003 0.000 0.248 58 G C 0.888 175.824 174.900 0.059 0.000 0.991 58 G CA 0.548 45.687 45.100 0.064 0.000 0.689 58 G HN 0.503 nan 8.290 nan 0.000 0.522 59 K N 0.409 120.855 120.400 0.078 0.000 2.397 59 K HA 0.337 4.659 4.320 0.003 0.000 0.202 59 K C 1.587 178.171 176.600 -0.026 0.000 1.022 59 K CA 0.112 56.414 56.287 0.026 0.000 1.141 59 K CB 0.748 33.260 32.500 0.019 0.000 0.857 59 K HN 0.391 nan 8.250 nan 0.000 0.514 60 G N 0.883 109.692 108.800 0.015 0.000 2.594 60 G HA2 0.170 4.132 3.960 0.003 0.000 0.243 60 G HA3 0.170 4.132 3.960 0.003 0.000 0.243 60 G C 0.526 175.394 174.900 -0.053 0.000 1.229 60 G CA -0.353 44.724 45.100 -0.038 0.000 0.843 60 G HN 0.114 nan 8.290 nan 0.000 0.578 61 V N -0.030 119.836 119.914 -0.081 0.000 2.909 61 V HA 0.319 4.441 4.120 0.003 0.000 0.362 61 V C 1.485 177.535 176.094 -0.074 0.000 1.356 61 V CA -0.215 62.045 62.300 -0.068 0.000 1.195 61 V CB -0.436 31.338 31.823 -0.082 0.000 1.256 61 V HN 0.607 nan 8.190 nan 0.000 0.567 62 L N -0.385 120.800 121.223 -0.063 0.000 2.083 62 L HA -0.063 4.279 4.340 0.003 0.000 0.209 62 L C 2.638 179.438 176.870 -0.117 0.000 1.083 62 L CA 1.853 56.645 54.840 -0.079 0.000 0.752 62 L CB -0.474 41.558 42.059 -0.046 0.000 0.899 62 L HN 0.355 nan 8.230 nan 0.000 0.433 63 K N 0.171 120.510 120.400 -0.103 0.000 2.025 63 K HA -0.117 4.205 4.320 0.003 0.000 0.207 63 K C 2.313 178.799 176.600 -0.190 0.000 1.049 63 K CA 1.319 57.503 56.287 -0.172 0.000 0.933 63 K CB -0.277 32.180 32.500 -0.073 0.000 0.714 63 K HN 0.266 nan 8.250 nan 0.000 0.438 64 A N 1.153 123.954 122.820 -0.032 0.000 1.877 64 A HA -0.141 4.181 4.320 0.003 0.000 0.216 64 A C 2.397 179.946 177.584 -0.059 0.000 1.186 64 A CA 1.557 53.621 52.037 0.045 0.000 0.620 64 A CB -0.785 18.227 19.000 0.020 0.000 0.822 64 A HN 0.072 nan 8.150 nan 0.000 0.443 65 V N 0.769 120.603 119.914 -0.133 0.000 2.332 65 V HA -0.278 3.844 4.120 0.003 0.000 0.248 65 V C 2.414 178.357 176.094 -0.251 0.000 1.055 65 V CA 2.510 64.684 62.300 -0.211 0.000 1.038 65 V CB -0.878 30.802 31.823 -0.238 0.000 0.651 65 V HN 0.733 nan 8.190 nan 0.000 0.450 66 D N -0.700 119.550 120.400 -0.250 0.000 2.123 66 D HA -0.225 4.417 4.640 0.003 0.000 0.196 66 D C 2.067 178.221 176.300 -0.243 0.000 0.992 66 D CA 1.469 55.313 54.000 -0.260 0.000 0.833 66 D CB -0.208 40.420 40.800 -0.288 0.000 0.954 66 D HN 0.539 nan 8.370 nan 0.000 0.455 67 H N -0.228 118.734 119.070 -0.179 0.000 2.421 67 H HA -0.032 4.526 4.556 0.003 0.000 0.298 67 H C 2.342 177.441 175.328 -0.382 0.000 1.087 67 H CA 0.978 56.843 56.048 -0.304 0.000 1.330 67 H CB -0.187 29.389 29.762 -0.310 0.000 1.388 67 H HN 0.325 nan 8.280 nan 0.000 0.526 68 I N 0.719 121.189 120.570 -0.167 0.000 2.233 68 I HA -0.225 3.947 4.170 0.003 0.000 0.243 68 I C 2.022 178.046 176.117 -0.155 0.000 1.093 68 I CA 0.871 62.062 61.300 -0.181 0.000 1.380 68 I CB -0.104 37.797 38.000 -0.164 0.000 1.067 68 I HN 0.152 nan 8.210 nan 0.000 0.413 69 N N 0.297 118.889 118.700 -0.181 0.000 2.216 69 N HA -0.073 4.669 4.740 0.003 0.000 0.183 69 N C 1.677 177.165 175.510 -0.037 0.000 1.017 69 N CA 1.210 54.192 53.050 -0.112 0.000 0.861 69 N CB -0.154 38.192 38.487 -0.236 0.000 0.986 69 N HN 0.168 nan 8.380 nan 0.000 0.428 70 S N -0.803 114.856 115.700 -0.068 0.000 2.556 70 S HA 0.187 4.659 4.470 0.003 0.000 0.216 70 S C 1.051 175.627 174.600 -0.040 0.000 0.970 70 S CA 0.171 58.352 58.200 -0.031 0.000 0.912 70 S CB 0.706 63.888 63.200 -0.030 0.000 0.790 70 S HN 0.329 nan 8.310 nan 0.000 0.504 71 T N 0.763 115.259 114.554 -0.096 0.000 3.536 71 T HA 0.309 4.661 4.350 0.003 0.000 0.242 71 T C 1.565 176.176 174.700 -0.148 0.000 0.980 71 T CA -0.233 61.791 62.100 -0.127 0.000 1.132 71 T CB -0.343 68.374 68.868 -0.252 0.000 1.185 71 T HN 0.085 nan 8.240 nan 0.000 0.374 72 I N 2.401 122.818 120.570 -0.254 0.000 2.127 72 I HA -0.171 4.000 4.170 0.003 0.000 0.241 72 I C 2.958 179.035 176.117 -0.067 0.000 1.075 72 I CA 1.536 62.733 61.300 -0.171 0.000 1.334 72 I CB -0.522 37.355 38.000 -0.205 0.000 1.040 72 I HN 0.309 nan 8.210 nan 0.000 0.405 73 A N 1.785 124.574 122.820 -0.052 0.000 1.859 73 A HA -0.187 4.135 4.320 0.003 0.000 0.218 73 A C 0.296 177.891 177.584 0.017 0.000 1.209 73 A CA 2.496 54.535 52.037 0.004 0.000 0.639 73 A CB -2.262 16.759 19.000 0.034 0.000 0.835 73 A HN 0.332 nan 8.150 nan 0.000 0.450 74 P HA -0.149 nan 4.420 nan 0.000 0.216 74 P C 1.565 178.876 177.300 0.018 0.000 1.150 74 P CA 2.040 65.152 63.100 0.020 0.000 0.837 74 P CB -0.195 31.516 31.700 0.018 0.000 0.786 75 A N 0.506 123.333 122.820 0.011 0.000 1.877 75 A HA -0.123 4.199 4.320 0.003 0.000 0.216 75 A C 2.487 180.084 177.584 0.021 0.000 1.186 75 A CA 1.452 53.501 52.037 0.019 0.000 0.620 75 A CB -1.566 17.448 19.000 0.024 0.000 0.822 75 A HN 0.128 nan 8.150 nan 0.000 0.443 76 L N -0.618 120.616 121.223 0.018 0.000 2.141 76 L HA -0.144 4.197 4.340 0.003 0.000 0.209 76 L C 2.443 179.329 176.870 0.026 0.000 1.094 76 L CA 0.970 55.823 54.840 0.022 0.000 0.763 76 L CB -0.620 41.452 42.059 0.020 0.000 0.908 76 L HN 0.377 nan 8.230 nan 0.000 0.437 77 I N -0.523 120.065 120.570 0.030 0.000 2.142 77 I HA -0.261 3.911 4.170 0.003 0.000 0.240 77 I C 2.656 178.788 176.117 0.026 0.000 1.078 77 I CA 1.223 62.543 61.300 0.033 0.000 1.343 77 I CB -0.354 37.668 38.000 0.037 0.000 1.046 77 I HN 0.140 nan 8.210 nan 0.000 0.405 78 S N 0.775 116.489 115.700 0.023 0.000 2.374 78 S HA -0.219 4.253 4.470 0.003 0.000 0.227 78 S C 2.170 176.781 174.600 0.018 0.000 1.037 78 S CA 1.782 59.993 58.200 0.019 0.000 1.024 78 S CB -0.545 62.667 63.200 0.019 0.000 0.861 78 S HN 0.658 nan 8.310 nan 0.000 0.456 79 S N 1.145 116.857 115.700 0.019 0.000 2.419 79 S HA 0.001 4.473 4.470 0.003 0.000 0.235 79 S C 1.821 176.430 174.600 0.015 0.000 1.019 79 S CA 1.262 59.472 58.200 0.017 0.000 0.982 79 S CB -1.089 62.122 63.200 0.017 0.000 0.789 79 S HN 0.974 nan 8.310 nan 0.000 0.490 80 G N 0.807 109.618 108.800 0.017 0.000 2.175 80 G HA2 -0.279 3.683 3.960 0.003 0.000 0.265 80 G HA3 -0.279 3.683 3.960 0.003 0.000 0.265 80 G C 0.040 174.948 174.900 0.014 0.000 0.979 80 G CA 0.563 45.672 45.100 0.016 0.000 0.663 80 G HN 0.608 nan 8.290 nan 0.000 0.533 81 L N 0.864 122.096 121.223 0.014 0.000 2.461 81 L HA 0.398 4.740 4.340 0.003 0.000 0.272 81 L C 1.356 178.231 176.870 0.009 0.000 1.197 81 L CA 0.264 55.111 54.840 0.011 0.000 0.836 81 L CB 1.057 43.123 42.059 0.012 0.000 1.105 81 L HN 0.253 nan 8.230 nan 0.000 0.477 82 S N 0.633 116.335 115.700 0.004 0.000 2.580 82 S HA 0.144 4.616 4.470 0.003 0.000 0.274 82 S C 1.067 175.661 174.600 -0.011 0.000 1.329 82 S CA -0.824 57.373 58.200 -0.005 0.000 1.036 82 S CB 1.409 64.604 63.200 -0.009 0.000 0.919 82 S HN 0.426 nan 8.310 nan 0.000 0.515 83 V N 3.670 123.565 119.914 -0.032 0.000 3.078 83 V HA -0.035 4.087 4.120 0.003 0.000 0.265 83 V C 1.896 177.970 176.094 -0.033 0.000 1.122 83 V CA 1.547 63.819 62.300 -0.047 0.000 1.141 83 V CB -1.549 30.208 31.823 -0.110 0.000 0.735 83 V HN 0.858 nan 8.190 nan 0.000 0.498 84 V N -1.993 117.904 119.914 -0.029 0.000 3.041 84 V HA 0.145 4.267 4.120 0.003 0.000 0.260 84 V C 1.285 177.424 176.094 0.075 0.000 1.105 84 V CA 0.935 63.251 62.300 0.027 0.000 1.125 84 V CB -0.749 31.074 31.823 0.000 0.000 0.730 84 V HN 0.512 nan 8.190 nan 0.000 0.479 85 E N 1.475 121.697 120.200 0.035 0.000 2.110 85 E HA 0.124 4.475 4.350 0.003 0.000 0.300 85 E C 1.125 177.742 176.600 0.029 0.000 1.278 85 E CA -0.011 56.407 56.400 0.029 0.000 1.365 85 E CB 1.088 30.798 29.700 0.015 0.000 1.283 85 E HN 0.683 nan 8.360 nan 0.000 0.490 86 Q N 1.641 121.467 119.800 0.044 0.000 2.045 86 Q HA -0.243 4.099 4.340 0.003 0.000 0.206 86 Q C 1.854 177.862 176.000 0.013 0.000 0.991 86 Q CA 2.101 57.925 55.803 0.034 0.000 0.851 86 Q CB 0.028 28.784 28.738 0.030 0.000 0.911 86 Q HN 0.530 nan 8.270 nan 0.000 0.418 87 E N -0.373 119.830 120.200 0.005 0.000 2.058 87 E HA -0.245 4.107 4.350 0.003 0.000 0.194 87 E C 1.836 178.437 176.600 0.003 0.000 0.997 87 E CA 1.420 57.820 56.400 -0.001 0.000 0.801 87 E CB -0.015 29.681 29.700 -0.006 0.000 0.746 87 E HN 0.297 nan 8.360 nan 0.000 0.450 88 K N 0.064 120.467 120.400 0.005 0.000 2.057 88 K HA -0.124 4.197 4.320 0.003 0.000 0.207 88 K C 2.314 178.920 176.600 0.010 0.000 1.049 88 K CA 1.159 57.450 56.287 0.007 0.000 0.931 88 K CB -0.113 32.391 32.500 0.007 0.000 0.714 88 K HN 0.204 nan 8.250 nan 0.000 0.440 89 L N 0.995 122.225 121.223 0.011 0.000 2.056 89 L HA -0.202 4.140 4.340 0.003 0.000 0.207 89 L C 1.983 178.860 176.870 0.013 0.000 1.078 89 L CA 1.048 55.896 54.840 0.013 0.000 0.749 89 L CB -0.352 41.715 42.059 0.013 0.000 0.901 89 L HN 0.183 nan 8.230 nan 0.000 0.433 90 D N 0.087 120.492 120.400 0.009 0.000 2.097 90 D HA -0.173 4.468 4.640 0.003 0.000 0.195 90 D C 1.871 178.177 176.300 0.010 0.000 0.989 90 D CA 1.295 55.299 54.000 0.006 0.000 0.827 90 D CB -0.341 40.459 40.800 -0.000 0.000 0.966 90 D HN 0.391 nan 8.370 nan 0.000 0.456 91 N N 0.172 118.876 118.700 0.006 0.000 2.149 91 N HA -0.162 4.580 4.740 0.003 0.000 0.188 91 N C 1.784 177.302 175.510 0.012 0.000 1.019 91 N CA 0.289 53.342 53.050 0.005 0.000 0.857 91 N CB -0.047 38.441 38.487 0.001 0.000 0.997 91 N HN 0.014 nan 8.380 nan 0.000 0.426 92 L N 1.103 122.337 121.223 0.018 0.000 2.046 92 L HA -0.080 4.261 4.340 0.003 0.000 0.208 92 L C 1.973 178.872 176.870 0.049 0.000 1.077 92 L CA 1.576 56.433 54.840 0.028 0.000 0.747 92 L CB -0.400 41.675 42.059 0.027 0.000 0.896 92 L HN 0.236 nan 8.230 nan 0.000 0.432 93 M N -1.572 118.060 119.600 0.054 0.000 2.175 93 M HA -0.190 4.292 4.480 0.003 0.000 0.264 93 M C 2.148 178.502 176.300 0.089 0.000 1.063 93 M CA 1.483 56.841 55.300 0.097 0.000 1.119 93 M CB -0.358 32.288 32.600 0.077 0.000 1.377 93 M HN 0.276 nan 8.290 nan 0.000 0.415 94 L N -0.363 120.881 121.223 0.035 0.000 2.083 94 L HA -0.182 4.160 4.340 0.003 0.000 0.209 94 L C 2.487 179.342 176.870 -0.024 0.000 1.083 94 L CA 0.921 55.761 54.840 -0.000 0.000 0.752 94 L CB -0.686 41.368 42.059 -0.008 0.000 0.899 94 L HN 0.261 nan 8.230 nan 0.000 0.433 95 E N 0.217 120.413 120.200 -0.007 0.000 2.112 95 E HA -0.089 4.263 4.350 0.003 0.000 0.190 95 E C 2.376 178.962 176.600 -0.024 0.000 0.979 95 E CA 0.828 57.216 56.400 -0.019 0.000 0.814 95 E CB -0.165 29.532 29.700 -0.004 0.000 0.762 95 E HN 0.460 nan 8.360 nan 0.000 0.460 96 L N 0.863 122.107 121.223 0.035 0.000 2.131 96 L HA -0.209 4.133 4.340 0.003 0.000 0.210 96 L C 2.244 179.032 176.870 -0.137 0.000 1.092 96 L CA 1.390 56.290 54.840 0.100 0.000 0.759 96 L CB -0.254 41.998 42.059 0.322 0.000 0.903 96 L HN 0.082 nan 8.230 nan 0.000 0.435 97 D N -0.878 119.354 120.400 -0.280 0.000 2.091 97 D HA -0.090 4.551 4.640 0.003 0.000 0.199 97 D C 1.798 177.822 176.300 -0.459 0.000 0.980 97 D CA 1.880 55.450 54.000 -0.716 0.000 0.831 97 D CB 0.092 40.663 40.800 -0.381 0.000 0.987 97 D HN 0.281 nan 8.370 nan 0.000 0.460 98 G N -0.843 107.812 108.800 -0.242 0.000 2.383 98 G HA2 -0.319 3.643 3.960 0.003 0.000 0.229 98 G HA3 -0.319 3.643 3.960 0.003 0.000 0.229 98 G C 0.756 175.572 174.900 -0.140 0.000 1.089 98 G CA 1.027 46.025 45.100 -0.169 0.000 0.640 98 G HN 0.768 nan 8.290 nan 0.000 0.510 99 T N -0.233 114.222 114.554 -0.166 0.000 2.726 99 T HA 0.514 4.866 4.350 0.003 0.000 0.294 99 T C 1.363 176.010 174.700 -0.088 0.000 1.013 99 T CA 1.086 63.114 62.100 -0.120 0.000 0.996 99 T CB 1.279 70.070 68.868 -0.129 0.000 1.016 99 T HN 0.737 nan 8.240 nan 0.000 0.529 100 E N 0.091 120.252 120.200 -0.066 0.000 2.276 100 E HA -0.002 4.350 4.350 0.003 0.000 0.193 100 E C 1.213 177.791 176.600 -0.038 0.000 0.983 100 E CA 0.859 57.232 56.400 -0.046 0.000 0.861 100 E CB -0.547 29.132 29.700 -0.035 0.000 0.817 100 E HN 0.902 nan 8.360 nan 0.000 0.485 101 N N 0.836 119.510 118.700 -0.044 0.000 2.328 101 N HA 0.162 4.904 4.740 0.003 0.000 0.247 101 N C -0.604 174.883 175.510 -0.038 0.000 1.165 101 N CA -0.516 52.514 53.050 -0.032 0.000 0.873 101 N CB 0.099 38.568 38.487 -0.030 0.000 1.125 101 N HN -0.110 nan 8.380 nan 0.000 0.513 102 K N 0.178 120.544 120.400 -0.057 0.000 3.035 102 K HA -0.199 4.123 4.320 0.003 0.000 0.262 102 K C 0.658 177.221 176.600 -0.061 0.000 1.024 102 K CA 0.794 57.044 56.287 -0.062 0.000 0.748 102 K CB -1.772 30.714 32.500 -0.023 0.000 1.247 102 K HN 0.612 nan 8.250 nan 0.000 0.482 103 S N -0.536 115.117 115.700 -0.078 0.000 2.522 103 S HA -0.085 4.387 4.470 0.003 0.000 0.227 103 S C 1.663 176.214 174.600 -0.082 0.000 0.986 103 S CA 0.727 58.890 58.200 -0.061 0.000 0.929 103 S CB 0.294 63.460 63.200 -0.056 0.000 0.769 103 S HN 0.468 nan 8.310 nan 0.000 0.529 104 K N 1.036 121.332 120.400 -0.173 0.000 1.995 104 K HA 0.112 4.434 4.320 0.003 0.000 0.207 104 K C 1.617 178.085 176.600 -0.220 0.000 1.041 104 K CA 1.117 57.252 56.287 -0.253 0.000 0.942 104 K CB -0.306 31.898 32.500 -0.493 0.000 0.731 104 K HN 0.469 nan 8.250 nan 0.000 0.439 105 F N 0.488 120.254 119.950 -0.307 0.000 2.293 105 F HA 0.130 4.659 4.527 0.003 0.000 0.297 105 F C 1.002 176.731 175.800 -0.119 0.000 1.089 105 F CA 0.094 57.843 58.000 -0.418 0.000 1.377 105 F CB 0.533 39.368 39.000 -0.274 0.000 1.051 105 F HN 0.386 nan 8.300 nan 0.000 0.511 106 G N 0.005 108.865 108.800 0.100 0.000 3.069 106 G HA2 0.060 4.022 3.960 0.003 0.000 0.686 106 G HA3 0.060 4.022 3.960 0.003 0.000 0.686 106 G C 0.266 175.197 174.900 0.052 0.000 1.161 106 G CA -0.641 44.501 45.100 0.070 0.000 0.804 106 G HN 0.290 nan 8.290 nan 0.000 0.608 107 A N 1.997 124.830 122.820 0.022 0.000 1.972 107 A HA -0.077 4.245 4.320 0.003 0.000 0.219 107 A C 2.338 179.922 177.584 0.000 0.000 1.169 107 A CA 2.316 54.359 52.037 0.009 0.000 0.635 107 A CB -0.427 18.573 19.000 0.000 0.000 0.810 107 A HN 1.593 nan 8.150 nan 0.000 0.446 108 N N 0.962 119.662 118.700 -0.000 0.000 2.244 108 N HA -0.020 4.722 4.740 0.003 0.000 0.183 108 N C 1.589 177.086 175.510 -0.021 0.000 1.016 108 N CA 1.722 54.761 53.050 -0.018 0.000 0.866 108 N CB -0.803 37.671 38.487 -0.021 0.000 0.980 108 N HN 0.375 nan 8.380 nan 0.000 0.430 109 A N 1.578 124.400 122.820 0.004 0.000 1.872 109 A HA 0.070 4.392 4.320 0.003 0.000 0.214 109 A C 2.295 179.871 177.584 -0.013 0.000 1.187 109 A CA 0.855 52.889 52.037 -0.005 0.000 0.614 109 A CB -0.386 18.637 19.000 0.037 0.000 0.826 109 A HN 0.163 nan 8.150 nan 0.000 0.442 110 I N -0.365 120.215 120.570 0.018 0.000 2.142 110 I HA -0.198 3.974 4.170 0.003 0.000 0.240 110 I C 2.484 178.585 176.117 -0.027 0.000 1.078 110 I CA 1.314 62.622 61.300 0.014 0.000 1.343 110 I CB -1.355 36.670 38.000 0.042 0.000 1.046 110 I HN 0.367 nan 8.210 nan 0.000 0.405 111 L N 1.578 122.777 121.223 -0.040 0.000 2.042 111 L HA -0.116 4.226 4.340 0.003 0.000 0.210 111 L C 2.425 179.229 176.870 -0.109 0.000 1.076 111 L CA 2.256 57.047 54.840 -0.082 0.000 0.749 111 L CB -1.244 40.766 42.059 -0.082 0.000 0.893 111 L HN 0.238 nan 8.230 nan 0.000 0.432 112 G N -1.104 107.645 108.800 -0.085 0.000 2.476 112 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 112 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 112 G C 1.503 176.355 174.900 -0.080 0.000 1.164 112 G CA 1.263 46.311 45.100 -0.087 0.000 0.768 112 G HN 0.357 nan 8.290 nan 0.000 0.560 113 V N 0.512 120.388 119.914 -0.062 0.000 2.379 113 V HA -0.139 3.982 4.120 0.003 0.000 0.245 113 V C 2.978 179.041 176.094 -0.051 0.000 1.044 113 V CA 2.067 64.341 62.300 -0.043 0.000 1.036 113 V CB -0.360 31.444 31.823 -0.033 0.000 0.664 113 V HN 0.472 nan 8.190 nan 0.000 0.453 114 S N -0.223 115.437 115.700 -0.068 0.000 2.370 114 S HA -0.180 4.292 4.470 0.003 0.000 0.226 114 S C 1.941 176.464 174.600 -0.129 0.000 1.033 114 S CA 1.787 59.940 58.200 -0.078 0.000 1.011 114 S CB -0.329 62.820 63.200 -0.085 0.000 0.852 114 S HN 0.506 nan 8.310 nan 0.000 0.457 115 L N 0.772 121.861 121.223 -0.223 0.000 2.056 115 L HA -0.046 4.295 4.340 0.003 0.000 0.207 115 L C 2.939 179.736 176.870 -0.122 0.000 1.078 115 L CA 1.215 55.831 54.840 -0.373 0.000 0.749 115 L CB -0.705 41.069 42.059 -0.474 0.000 0.901 115 L HN 0.403 nan 8.230 nan 0.000 0.433 116 A N -0.372 122.414 122.820 -0.058 0.000 1.898 116 A HA -0.136 4.186 4.320 0.003 0.000 0.216 116 A C 2.346 179.934 177.584 0.007 0.000 1.181 116 A CA 1.559 53.607 52.037 0.018 0.000 0.620 116 A CB -0.788 18.228 19.000 0.027 0.000 0.819 116 A HN 0.177 nan 8.150 nan 0.000 0.442 117 V N -1.101 118.805 119.914 -0.013 0.000 2.332 117 V HA -0.322 3.800 4.120 0.003 0.000 0.248 117 V C 2.670 178.753 176.094 -0.019 0.000 1.055 117 V CA 2.034 64.320 62.300 -0.023 0.000 1.038 117 V CB -0.978 30.841 31.823 -0.006 0.000 0.651 117 V HN 0.785 nan 8.190 nan 0.000 0.450 118 C N -0.066 119.268 119.300 0.056 0.000 2.429 118 C HA -0.153 4.309 4.460 0.003 0.000 0.277 118 C C 2.834 177.905 174.990 0.135 0.000 1.262 118 C CA 1.327 60.456 59.018 0.186 0.000 1.733 118 C CB -0.974 26.959 27.740 0.320 0.000 2.010 118 C HN 0.557 nan 8.230 nan 0.000 0.483 119 K N 0.561 121.018 120.400 0.095 0.000 2.057 119 K HA -0.069 4.253 4.320 0.003 0.000 0.206 119 K C 2.258 178.627 176.600 -0.386 0.000 1.050 119 K CA 1.551 57.847 56.287 0.014 0.000 0.935 119 K CB -0.337 32.259 32.500 0.160 0.000 0.715 119 K HN 0.534 nan 8.250 nan 0.000 0.439 120 A N 1.221 123.658 122.820 -0.638 0.000 1.930 120 A HA -0.070 4.252 4.320 0.003 0.000 0.217 120 A C 2.405 179.537 177.584 -0.753 0.000 1.175 120 A CA 1.809 53.048 52.037 -1.330 0.000 0.627 120 A CB -1.110 17.410 19.000 -0.800 0.000 0.815 120 A HN 0.423 nan 8.150 nan 0.000 0.443 121 G N -0.366 108.165 108.800 -0.450 0.000 2.418 121 G HA2 -0.015 3.947 3.960 0.003 0.000 0.217 121 G HA3 -0.015 3.947 3.960 0.003 0.000 0.217 121 G C 1.737 176.175 174.900 -0.770 0.000 1.158 121 G CA 1.427 46.255 45.100 -0.453 0.000 0.771 121 G HN 0.787 nan 8.290 nan 0.000 0.545 122 A N 1.148 123.474 122.820 -0.824 0.000 1.933 122 A HA 0.242 4.564 4.320 0.003 0.000 0.218 122 A C 2.810 180.172 177.584 -0.371 0.000 1.175 122 A CA 2.277 53.921 52.037 -0.654 0.000 0.628 122 A CB -0.746 18.095 19.000 -0.265 0.000 0.814 122 A HN 0.782 nan 8.150 nan 0.000 0.444 123 A N -0.321 122.293 122.820 -0.343 0.000 1.902 123 A HA -0.142 4.180 4.320 0.003 0.000 0.217 123 A C 1.962 179.453 177.584 -0.156 0.000 1.181 123 A CA 2.099 54.029 52.037 -0.178 0.000 0.623 123 A CB -0.503 18.427 19.000 -0.116 0.000 0.818 123 A HN 0.526 nan 8.150 nan 0.000 0.443 124 E N 0.076 120.140 120.200 -0.228 0.000 2.118 124 E HA -0.167 4.184 4.350 0.003 0.000 0.195 124 E C 1.954 178.478 176.600 -0.127 0.000 0.992 124 E CA 1.198 57.509 56.400 -0.149 0.000 0.804 124 E CB -0.131 29.471 29.700 -0.163 0.000 0.741 124 E HN 0.371 nan 8.360 nan 0.000 0.458 125 R N 0.532 120.923 120.500 -0.183 0.000 2.307 125 R HA 0.036 4.378 4.340 0.003 0.000 0.199 125 R C 0.004 176.248 176.300 -0.094 0.000 1.000 125 R CA 0.655 56.679 56.100 -0.128 0.000 1.023 125 R CB -0.378 29.834 30.300 -0.147 0.000 0.908 125 R HN 0.329 nan 8.270 nan 0.000 0.473 126 E N 0.447 120.589 120.200 -0.097 0.000 2.320 126 E HA -0.205 4.147 4.350 0.003 0.000 0.234 126 E C -0.968 175.587 176.600 -0.075 0.000 1.183 126 E CA 0.359 56.720 56.400 -0.064 0.000 0.713 126 E CB -1.295 28.382 29.700 -0.039 0.000 1.226 126 E HN 0.225 nan 8.360 nan 0.000 0.382 127 L N -0.235 120.923 121.223 -0.109 0.000 2.393 127 L HA 0.573 4.915 4.340 0.003 0.000 0.260 127 L C -2.102 174.661 176.870 -0.178 0.000 1.002 127 L CA -2.282 52.478 54.840 -0.133 0.000 0.818 127 L CB 1.839 43.827 42.059 -0.119 0.000 1.369 127 L HN -0.130 nan 8.230 nan 0.000 0.412 128 P HA 0.025 nan 4.420 nan 0.000 0.272 128 P C 0.553 177.642 177.300 -0.352 0.000 1.230 128 P CA -0.471 62.427 63.100 -0.336 0.000 0.788 128 P CB 1.227 32.582 31.700 -0.575 0.000 0.949 129 L N 2.846 123.947 121.223 -0.203 0.000 2.013 129 L HA -0.238 4.104 4.340 0.003 0.000 0.212 129 L C 2.692 179.480 176.870 -0.138 0.000 1.073 129 L CA 2.023 56.795 54.840 -0.113 0.000 0.753 129 L CB -1.999 40.018 42.059 -0.071 0.000 0.890 129 L HN 0.484 nan 8.230 nan 0.000 0.432 130 Y N -1.814 118.429 120.300 -0.094 0.000 2.256 130 Y HA -0.129 4.423 4.550 0.002 0.000 0.288 130 Y C 2.426 178.289 175.900 -0.063 0.000 1.155 130 Y CA 1.047 59.081 58.100 -0.111 0.000 1.203 130 Y CB -0.984 37.411 38.460 -0.109 0.000 0.980 130 Y HN 0.013 nan 8.280 nan 0.000 0.530 131 R N -0.039 120.197 120.500 -0.441 0.000 2.073 131 R HA -0.140 4.202 4.340 0.003 0.000 0.229 131 R C 2.162 178.421 176.300 -0.068 0.000 1.120 131 R CA 1.675 57.646 56.100 -0.216 0.000 0.967 131 R CB -1.076 29.018 30.300 -0.343 0.000 0.862 131 R HN 0.550 nan 8.270 nan 0.000 0.436 132 H N 1.177 120.143 119.070 -0.173 0.000 2.321 132 H HA -0.029 4.529 4.556 0.003 0.000 0.300 132 H C 1.894 177.183 175.328 -0.066 0.000 1.087 132 H CA 1.603 57.587 56.048 -0.107 0.000 1.319 132 H CB -0.127 29.570 29.762 -0.109 0.000 1.379 132 H HN -0.008 nan 8.280 nan 0.000 0.501 133 I N 0.652 121.132 120.570 -0.151 0.000 2.226 133 I HA -0.213 3.959 4.170 0.003 0.000 0.245 133 I C 2.646 178.690 176.117 -0.121 0.000 1.100 133 I CA 1.277 62.469 61.300 -0.180 0.000 1.374 133 I CB -1.632 36.294 38.000 -0.124 0.000 1.057 133 I HN 0.436 nan 8.210 nan 0.000 0.413 134 A N 0.462 123.246 122.820 -0.060 0.000 1.908 134 A HA -0.234 4.087 4.320 0.003 0.000 0.218 134 A C 2.226 179.783 177.584 -0.046 0.000 1.181 134 A CA 1.459 53.480 52.037 -0.028 0.000 0.627 134 A CB -0.599 18.413 19.000 0.020 0.000 0.818 134 A HN 0.543 nan 8.150 nan 0.000 0.445 135 Q N -0.535 119.228 119.800 -0.062 0.000 2.172 135 Q HA 0.010 4.352 4.340 0.003 0.000 0.200 135 Q C 1.991 177.940 176.000 -0.084 0.000 0.964 135 Q CA 1.054 56.825 55.803 -0.053 0.000 0.855 135 Q CB -0.274 28.451 28.738 -0.022 0.000 0.918 135 Q HN 0.668 nan 8.270 nan 0.000 0.444 136 L N 0.006 121.133 121.223 -0.159 0.000 2.141 136 L HA -0.093 4.248 4.340 0.003 0.000 0.209 136 L C 2.213 179.030 176.870 -0.087 0.000 1.094 136 L CA 0.852 55.599 54.840 -0.154 0.000 0.763 136 L CB -0.309 41.603 42.059 -0.245 0.000 0.908 136 L HN 0.173 nan 8.230 nan 0.000 0.437 137 A N -0.795 121.981 122.820 -0.073 0.000 2.195 137 A HA 0.326 4.647 4.320 0.003 0.000 0.210 137 A C 1.631 179.194 177.584 -0.034 0.000 1.165 137 A CA 0.694 52.704 52.037 -0.045 0.000 0.806 137 A CB -0.072 18.907 19.000 -0.036 0.000 0.847 137 A HN 0.460 nan 8.150 nan 0.000 0.482 138 G N -0.214 108.566 108.800 -0.034 0.000 2.149 138 G HA2 -0.195 3.767 3.960 0.003 0.000 0.235 138 G HA3 -0.195 3.767 3.960 0.003 0.000 0.235 138 G C -0.402 174.489 174.900 -0.016 0.000 1.018 138 G CA 0.092 45.178 45.100 -0.023 0.000 0.728 138 G HN 0.469 nan 8.290 nan 0.000 0.508 139 N N -0.407 118.285 118.700 -0.014 0.000 2.443 139 N HA 0.725 5.467 4.740 0.003 0.000 0.293 139 N C 1.037 176.549 175.510 0.004 0.000 1.159 139 N CA 0.026 53.073 53.050 -0.005 0.000 0.904 139 N CB 1.881 40.366 38.487 -0.003 0.000 1.214 139 N HN 0.476 nan 8.380 nan 0.000 0.513 140 S N -1.488 114.218 115.700 0.010 0.000 2.882 140 S HA 0.134 4.606 4.470 0.003 0.000 0.258 140 S C -0.174 174.441 174.600 0.025 0.000 1.081 140 S CA -0.241 57.970 58.200 0.018 0.000 0.886 140 S CB 0.341 63.548 63.200 0.013 0.000 0.855 140 S HN 0.351 nan 8.310 nan 0.000 0.467 141 D N 3.780 124.191 120.400 0.018 0.000 2.558 141 D HA 0.285 4.927 4.640 0.003 0.000 0.221 141 D C -0.186 176.124 176.300 0.016 0.000 1.143 141 D CA -0.092 53.919 54.000 0.018 0.000 1.010 141 D CB 0.322 41.130 40.800 0.012 0.000 1.068 141 D HN 0.251 nan 8.370 nan 0.000 0.511 142 L N 1.409 122.647 121.223 0.025 0.000 2.516 142 L HA 0.205 4.547 4.340 0.003 0.000 0.288 142 L C 0.727 177.591 176.870 -0.010 0.000 1.246 142 L CA 0.721 55.568 54.840 0.010 0.000 0.844 142 L CB 0.027 42.100 42.059 0.022 0.000 1.106 142 L HN 0.225 nan 8.230 nan 0.000 0.509 143 I N 2.421 122.974 120.570 -0.029 0.000 2.692 143 I HA 0.223 4.394 4.170 0.003 0.000 0.293 143 I C -0.704 175.393 176.117 -0.034 0.000 1.200 143 I CA -0.761 60.526 61.300 -0.021 0.000 1.036 143 I CB 2.557 40.545 38.000 -0.019 0.000 1.258 143 I HN 0.190 nan 8.210 nan 0.000 0.421 144 L N 7.026 128.261 121.223 0.020 0.000 2.331 144 L HA 0.398 4.740 4.340 0.003 0.000 0.278 144 L C -2.019 174.916 176.870 0.108 0.000 1.106 144 L CA -1.318 53.560 54.840 0.062 0.000 0.824 144 L CB 0.516 42.719 42.059 0.240 0.000 1.142 144 L HN 0.270 nan 8.230 nan 0.000 0.443 145 P HA 0.132 nan 4.420 nan 0.000 0.276 145 P C -0.538 176.913 177.300 0.252 0.000 1.244 145 P CA -0.455 62.692 63.100 0.077 0.000 0.801 145 P CB 1.436 33.159 31.700 0.038 0.000 1.006 146 V N 4.015 123.943 119.914 0.024 0.000 2.461 146 V HA 0.211 4.333 4.120 0.003 0.000 0.275 146 V C -1.641 174.460 176.094 0.012 0.000 1.047 146 V CA -1.543 60.769 62.300 0.021 0.000 0.955 146 V CB 0.711 32.387 31.823 -0.244 0.000 0.988 146 V HN 0.610 nan 8.190 nan 0.000 0.471 147 P HA 0.387 nan 4.420 nan 0.000 0.284 147 P C -1.063 175.865 177.300 -0.620 0.000 1.253 147 P CA -0.500 62.405 63.100 -0.324 0.000 0.800 147 P CB 1.597 32.920 31.700 -0.628 0.000 0.961 148 A N 3.955 126.471 122.820 -0.507 0.000 2.293 148 A HA 0.577 4.899 4.320 0.003 0.000 0.312 148 A C -0.808 176.573 177.584 -0.339 0.000 1.309 148 A CA -0.586 51.230 52.037 -0.369 0.000 0.839 148 A CB -0.328 18.562 19.000 -0.183 0.000 1.155 148 A HN 0.335 nan 8.150 nan 0.000 0.501 149 F N 1.955 121.878 119.950 -0.046 0.000 2.411 149 F HA 0.275 4.804 4.527 0.003 0.000 0.355 149 F C 0.826 176.637 175.800 0.019 0.000 1.117 149 F CA -0.705 57.272 58.000 -0.038 0.000 1.139 149 F CB 0.977 39.898 39.000 -0.133 0.000 1.120 149 F HN 0.619 nan 8.300 nan 0.000 0.493 150 N N 3.129 121.962 118.700 0.222 0.000 2.448 150 N HA 0.128 4.870 4.740 0.003 0.000 0.250 150 N C 0.587 176.218 175.510 0.202 0.000 1.136 150 N CA -0.224 52.943 53.050 0.195 0.000 0.953 150 N CB 0.810 39.413 38.487 0.194 0.000 1.251 150 N HN 0.481 nan 8.380 nan 0.000 0.502 151 V N 1.116 121.168 119.914 0.230 0.000 3.354 151 V HA 0.389 4.511 4.120 0.003 0.000 0.258 151 V C 0.516 176.764 176.094 0.258 0.000 1.159 151 V CA 0.532 62.992 62.300 0.266 0.000 1.125 151 V CB -0.150 31.862 31.823 0.315 0.000 0.774 151 V HN 0.349 nan 8.190 nan 0.000 0.464 152 I N 2.808 123.522 120.570 0.241 0.000 2.499 152 I HA 0.576 4.748 4.170 0.003 0.000 0.288 152 I C -1.279 175.006 176.117 0.279 0.000 1.048 152 I CA -0.432 60.989 61.300 0.202 0.000 1.062 152 I CB 1.876 39.900 38.000 0.041 0.000 1.238 152 I HN 0.317 nan 8.210 nan 0.000 0.426 153 N N 4.082 122.910 118.700 0.212 0.000 2.384 153 N HA 0.829 5.571 4.740 0.003 0.000 0.301 153 N C 0.058 175.691 175.510 0.204 0.000 1.133 153 N CA -0.449 52.739 53.050 0.230 0.000 0.853 153 N CB 3.009 41.620 38.487 0.206 0.000 1.241 153 N HN 0.810 nan 8.380 nan 0.000 0.502 154 G N -1.651 107.280 108.800 0.218 0.000 2.846 154 G HA2 0.626 4.587 3.960 0.003 0.000 0.299 154 G HA3 0.626 4.587 3.960 0.003 0.000 0.299 154 G C 0.115 175.128 174.900 0.188 0.000 1.242 154 G CA 0.110 45.324 45.100 0.190 0.000 0.800 154 G HN 0.752 nan 8.290 nan 0.000 0.538 155 G N -0.338 108.599 108.800 0.229 0.000 2.596 155 G HA2 -0.198 3.764 3.960 0.003 0.000 0.295 155 G HA3 -0.198 3.764 3.960 0.003 0.000 0.295 155 G C 1.393 176.482 174.900 0.314 0.000 1.240 155 G CA 1.083 46.405 45.100 0.369 0.000 0.985 155 G HN 1.603 nan 8.290 nan 0.000 0.555 156 S N 0.102 116.013 115.700 0.351 0.000 2.555 156 S HA 0.046 4.518 4.470 0.003 0.000 0.230 156 S C 1.406 176.209 174.600 0.338 0.000 0.978 156 S CA 1.270 59.661 58.200 0.319 0.000 0.934 156 S CB -0.223 63.169 63.200 0.320 0.000 0.766 156 S HN 0.578 nan 8.310 nan 0.000 0.533 157 H N 0.331 119.475 119.070 0.123 0.000 2.539 157 H HA 0.485 5.042 4.556 0.003 0.000 0.269 157 H C 0.571 175.942 175.328 0.072 0.000 0.980 157 H CA -0.083 56.017 56.048 0.086 0.000 1.152 157 H CB 0.338 30.151 29.762 0.084 0.000 1.407 157 H HN 0.325 nan 8.280 nan 0.000 0.564 158 A N -0.318 122.611 122.820 0.182 0.000 2.594 158 A HA 0.527 4.848 4.320 0.003 0.000 0.291 158 A C 0.801 178.418 177.584 0.055 0.000 1.105 158 A CA -0.226 51.874 52.037 0.104 0.000 0.694 158 A CB 0.999 20.058 19.000 0.099 0.000 1.291 158 A HN 0.207 nan 8.150 nan 0.000 0.410 159 G N 0.202 109.019 108.800 0.029 0.000 3.371 159 G HA2 0.217 4.179 3.960 0.003 0.000 0.248 159 G HA3 0.217 4.179 3.960 0.003 0.000 0.248 159 G C 0.255 175.144 174.900 -0.019 0.000 1.161 159 G CA 0.184 45.286 45.100 0.002 0.000 0.796 159 G HN 0.892 nan 8.290 nan 0.000 0.539 160 N N -1.238 117.450 118.700 -0.020 0.000 2.491 160 N HA 0.364 5.106 4.740 0.003 0.000 0.279 160 N C 0.328 175.800 175.510 -0.063 0.000 1.236 160 N CA -0.849 52.178 53.050 -0.038 0.000 0.982 160 N CB 0.958 39.421 38.487 -0.040 0.000 1.194 160 N HN -0.281 nan 8.380 nan 0.000 0.582 161 K N -0.389 119.975 120.400 -0.061 0.000 2.418 161 K HA 0.164 4.486 4.320 0.003 0.000 0.195 161 K C 0.027 176.593 176.600 -0.056 0.000 1.035 161 K CA -0.146 56.092 56.287 -0.081 0.000 1.003 161 K CB -0.447 32.022 32.500 -0.053 0.000 0.793 161 K HN 0.402 nan 8.250 nan 0.000 0.494 162 L N 1.099 122.311 121.223 -0.019 0.000 2.700 162 L HA -0.100 4.242 4.340 0.003 0.000 0.272 162 L C 1.073 178.005 176.870 0.104 0.000 1.176 162 L CA 0.093 54.956 54.840 0.037 0.000 0.961 162 L CB 0.186 42.270 42.059 0.042 0.000 1.249 162 L HN 0.244 nan 8.230 nan 0.000 0.487 163 A N 5.567 128.455 122.820 0.113 0.000 1.873 163 A HA -0.055 4.267 4.320 0.003 0.000 0.215 163 A C 1.264 178.989 177.584 0.234 0.000 1.186 163 A CA 0.779 52.936 52.037 0.201 0.000 0.616 163 A CB -0.337 18.579 19.000 -0.141 0.000 0.823 163 A HN 0.715 nan 8.150 nan 0.000 0.442 164 M N -0.004 119.705 119.600 0.182 0.000 2.249 164 M HA 0.027 4.509 4.480 0.003 0.000 0.340 164 M C 1.284 177.669 176.300 0.142 0.000 1.166 164 M CA 0.269 55.666 55.300 0.161 0.000 1.115 164 M CB 0.823 33.472 32.600 0.083 0.000 1.606 164 M HN 0.577 nan 8.290 nan 0.000 0.448 165 Q N 1.998 121.801 119.800 0.005 0.000 2.089 165 Q HA 0.015 4.356 4.340 0.003 0.000 0.195 165 Q C -0.544 175.423 176.000 -0.055 0.000 0.963 165 Q CA 1.125 56.898 55.803 -0.049 0.000 0.834 165 Q CB 0.513 29.143 28.738 -0.181 0.000 0.906 165 Q HN 0.719 nan 8.270 nan 0.000 0.452 166 E N -0.684 119.396 120.200 -0.199 0.000 2.293 166 E HA 0.383 4.734 4.350 0.003 0.000 0.270 166 E C -1.637 174.743 176.600 -0.367 0.000 0.879 166 E CA -0.560 55.774 56.400 -0.109 0.000 0.756 166 E CB 1.800 31.473 29.700 -0.044 0.000 1.208 166 E HN 0.037 nan 8.360 nan 0.000 0.428 167 F N 2.120 122.081 119.950 0.018 0.000 2.500 167 F HA 0.415 4.944 4.527 0.003 0.000 0.349 167 F C -0.209 175.608 175.800 0.029 0.000 1.127 167 F CA -0.536 57.461 58.000 -0.005 0.000 0.998 167 F CB 1.018 39.995 39.000 -0.038 0.000 1.237 167 F HN 0.196 nan 8.300 nan 0.000 0.439 168 M N 4.984 124.657 119.600 0.122 0.000 2.598 168 M HA 0.635 5.116 4.480 0.003 0.000 0.317 168 M C -0.679 175.677 176.300 0.094 0.000 1.201 168 M CA -1.052 54.312 55.300 0.107 0.000 0.971 168 M CB 2.140 34.762 32.600 0.036 0.000 1.657 168 M HN 0.310 nan 8.290 nan 0.000 0.470 169 I N 1.047 121.688 120.570 0.119 0.000 2.474 169 I HA 0.615 4.787 4.170 0.003 0.000 0.294 169 I C -1.598 174.548 176.117 0.048 0.000 1.005 169 I CA -1.059 60.300 61.300 0.099 0.000 1.113 169 I CB 1.134 39.217 38.000 0.139 0.000 1.289 169 I HN 0.486 nan 8.210 nan 0.000 0.436 170 L N 7.506 128.700 121.223 -0.049 0.000 2.342 170 L HA 0.505 4.847 4.340 0.003 0.000 0.276 170 L C -2.273 174.520 176.870 -0.128 0.000 0.997 170 L CA -1.287 53.451 54.840 -0.170 0.000 0.838 170 L CB 1.714 43.560 42.059 -0.355 0.000 1.224 170 L HN 0.367 nan 8.230 nan 0.000 0.416 171 P HA 0.031 nan 4.420 nan 0.000 0.232 171 P C 1.334 178.606 177.300 -0.046 0.000 1.738 171 P CA -0.011 63.048 63.100 -0.069 0.000 0.948 171 P CB 0.055 31.701 31.700 -0.089 0.000 1.943 172 V N -1.718 118.115 119.914 -0.136 0.000 2.568 172 V HA -0.122 4.000 4.120 0.003 0.000 0.253 172 V C 1.938 177.811 176.094 -0.367 0.000 1.072 172 V CA 2.254 64.409 62.300 -0.241 0.000 1.084 172 V CB -1.667 30.010 31.823 -0.244 0.000 0.676 172 V HN 0.312 nan 8.190 nan 0.000 0.469 173 G N -0.226 108.461 108.800 -0.188 0.000 2.985 173 G HA2 0.425 4.387 3.960 0.003 0.000 0.209 173 G HA3 0.425 4.387 3.960 0.003 0.000 0.209 173 G C 0.693 175.593 174.900 -0.001 0.000 1.165 173 G CA 0.369 45.420 45.100 -0.082 0.000 0.776 173 G HN 0.957 nan 8.290 nan 0.000 0.541 174 A N 0.267 123.082 122.820 -0.010 0.000 2.466 174 A HA 0.407 4.729 4.320 0.003 0.000 0.238 174 A C 1.325 178.849 177.584 -0.101 0.000 1.074 174 A CA -0.094 51.865 52.037 -0.130 0.000 0.774 174 A CB 0.523 19.318 19.000 -0.342 0.000 1.015 174 A HN 0.219 nan 8.150 nan 0.000 0.498 175 E N 0.015 120.116 120.200 -0.166 0.000 2.371 175 E HA 0.041 4.393 4.350 0.003 0.000 0.194 175 E C 0.523 177.017 176.600 -0.177 0.000 1.012 175 E CA 1.152 57.499 56.400 -0.089 0.000 0.860 175 E CB -0.113 29.550 29.700 -0.061 0.000 0.811 175 E HN 0.771 nan 8.360 nan 0.000 0.502 176 S N -1.641 113.749 115.700 -0.517 0.000 2.655 176 S HA 0.225 4.697 4.470 0.003 0.000 0.266 176 S C 0.212 174.179 174.600 -1.056 0.000 1.149 176 S CA -0.776 57.073 58.200 -0.585 0.000 0.818 176 S CB 0.036 63.107 63.200 -0.215 0.000 1.130 176 S HN -0.054 nan 8.310 nan 0.000 0.476 177 F N 1.589 121.129 119.950 -0.683 0.000 2.146 177 F HA 0.170 4.699 4.527 0.003 0.000 0.298 177 F C 2.414 178.041 175.800 -0.290 0.000 1.096 177 F CA 1.503 59.234 58.000 -0.449 0.000 1.275 177 F CB -0.261 38.697 39.000 -0.070 0.000 1.008 177 F HN 0.594 nan 8.300 nan 0.000 0.480 178 R N 0.549 120.949 120.500 -0.166 0.000 2.091 178 R HA -0.188 4.153 4.340 0.003 0.000 0.238 178 R C 1.940 178.077 176.300 -0.272 0.000 1.136 178 R CA 1.797 57.809 56.100 -0.146 0.000 0.959 178 R CB -0.964 29.303 30.300 -0.055 0.000 0.856 178 R HN 0.334 nan 8.270 nan 0.000 0.437 179 D N -0.614 119.588 120.400 -0.331 0.000 2.144 179 D HA -0.031 4.611 4.640 0.003 0.000 0.200 179 D C 1.625 177.681 176.300 -0.407 0.000 0.978 179 D CA 1.276 55.084 54.000 -0.320 0.000 0.833 179 D CB -0.038 40.584 40.800 -0.298 0.000 0.961 179 D HN 0.250 nan 8.370 nan 0.000 0.470 180 A N 0.132 122.610 122.820 -0.570 0.000 1.933 180 A HA -0.146 4.176 4.320 0.003 0.000 0.218 180 A C 2.108 179.451 177.584 -0.402 0.000 1.175 180 A CA 1.236 52.968 52.037 -0.508 0.000 0.628 180 A CB -0.458 18.163 19.000 -0.632 0.000 0.814 180 A HN 0.212 nan 8.150 nan 0.000 0.444 181 M N -0.909 118.401 119.600 -0.485 0.000 2.175 181 M HA -0.061 4.420 4.480 0.003 0.000 0.264 181 M C 2.181 178.278 176.300 -0.338 0.000 1.063 181 M CA 1.596 56.678 55.300 -0.364 0.000 1.119 181 M CB -1.176 31.254 32.600 -0.285 0.000 1.377 181 M HN 0.593 nan 8.290 nan 0.000 0.415 182 R N 0.204 120.535 120.500 -0.281 0.000 2.066 182 R HA -0.147 4.194 4.340 0.003 0.000 0.232 182 R C 2.101 178.239 176.300 -0.270 0.000 1.131 182 R CA 1.267 57.237 56.100 -0.216 0.000 0.955 182 R CB -0.143 30.061 30.300 -0.159 0.000 0.851 182 R HN 0.159 nan 8.270 nan 0.000 0.432 183 L N 0.230 121.221 121.223 -0.388 0.000 2.017 183 L HA -0.058 4.284 4.340 0.003 0.000 0.208 183 L C 2.497 179.140 176.870 -0.378 0.000 1.073 183 L CA 2.288 56.795 54.840 -0.555 0.000 0.745 183 L CB -1.177 40.478 42.059 -0.673 0.000 0.894 183 L HN 0.412 nan 8.230 nan 0.000 0.432 184 G N -1.354 107.205 108.800 -0.402 0.000 2.446 184 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 184 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 184 G C 1.685 176.208 174.900 -0.628 0.000 1.168 184 G CA 0.927 45.649 45.100 -0.630 0.000 0.771 184 G HN 0.522 nan 8.290 nan 0.000 0.551 185 A N 0.776 123.252 122.820 -0.574 0.000 1.902 185 A HA -0.017 4.305 4.320 0.003 0.000 0.217 185 A C 2.179 179.563 177.584 -0.335 0.000 1.181 185 A CA 1.918 53.671 52.037 -0.473 0.000 0.623 185 A CB -0.379 18.450 19.000 -0.285 0.000 0.818 185 A HN 0.467 nan 8.150 nan 0.000 0.443 186 E N -0.427 119.706 120.200 -0.111 0.000 2.072 186 E HA -0.106 4.245 4.350 0.003 0.000 0.191 186 E C 1.968 178.607 176.600 0.065 0.000 0.985 186 E CA 1.241 57.689 56.400 0.079 0.000 0.801 186 E CB -0.223 29.580 29.700 0.171 0.000 0.750 186 E HN 0.412 nan 8.360 nan 0.000 0.452 187 V N 0.754 120.677 119.914 0.015 0.000 2.427 187 V HA -0.250 3.872 4.120 0.003 0.000 0.248 187 V C 2.022 178.131 176.094 0.026 0.000 1.051 187 V CA 1.633 63.962 62.300 0.048 0.000 1.048 187 V CB -0.554 31.297 31.823 0.047 0.000 0.666 187 V HN 0.296 nan 8.190 nan 0.000 0.456 188 Y N 1.337 121.523 120.300 -0.190 0.000 2.128 188 Y HA -0.312 4.240 4.550 0.003 0.000 0.284 188 Y C 2.570 178.454 175.900 -0.026 0.000 1.154 188 Y CA 2.273 60.288 58.100 -0.142 0.000 1.149 188 Y CB -0.557 37.691 38.460 -0.354 0.000 0.976 188 Y HN 0.443 nan 8.280 nan 0.000 0.505 189 H N -1.844 117.273 119.070 0.077 0.000 2.389 189 H HA -0.112 4.445 4.556 0.003 0.000 0.299 189 H C 2.101 177.383 175.328 -0.077 0.000 1.081 189 H CA 1.539 57.578 56.048 -0.014 0.000 1.345 189 H CB -0.179 29.614 29.762 0.051 0.000 1.393 189 H HN 0.269 nan 8.280 nan 0.000 0.520 190 T N 1.150 115.741 114.554 0.061 0.000 2.777 190 T HA -0.120 4.232 4.350 0.003 0.000 0.266 190 T C 2.079 176.736 174.700 -0.070 0.000 1.040 190 T CA 0.729 62.833 62.100 0.006 0.000 1.141 190 T CB -0.219 68.664 68.868 0.025 0.000 0.868 190 T HN 0.246 nan 8.240 nan 0.000 0.444 191 L N 0.837 122.000 121.223 -0.099 0.000 2.046 191 L HA -0.138 4.204 4.340 0.003 0.000 0.208 191 L C 2.669 179.314 176.870 -0.376 0.000 1.077 191 L CA 1.643 56.381 54.840 -0.170 0.000 0.747 191 L CB -0.362 41.639 42.059 -0.098 0.000 0.896 191 L HN 0.248 nan 8.230 nan 0.000 0.432 192 K N -0.476 119.620 120.400 -0.507 0.000 2.063 192 K HA -0.186 4.135 4.320 0.003 0.000 0.208 192 K C 1.861 178.228 176.600 -0.388 0.000 1.048 192 K CA 1.573 57.423 56.287 -0.729 0.000 0.928 192 K CB -0.306 31.934 32.500 -0.434 0.000 0.713 192 K HN 0.461 nan 8.250 nan 0.000 0.442 193 G N 0.245 108.917 108.800 -0.214 0.000 2.402 193 G HA2 -0.177 3.785 3.960 0.003 0.000 0.216 193 G HA3 -0.177 3.785 3.960 0.003 0.000 0.216 193 G C 1.478 176.303 174.900 -0.125 0.000 1.162 193 G CA 0.709 45.728 45.100 -0.135 0.000 0.777 193 G HN 0.194 nan 8.290 nan 0.000 0.539 194 V N 1.567 121.405 119.914 -0.128 0.000 2.332 194 V HA -0.157 3.965 4.120 0.003 0.000 0.248 194 V C 2.788 178.840 176.094 -0.070 0.000 1.055 194 V CA 1.192 63.437 62.300 -0.091 0.000 1.038 194 V CB -0.302 31.476 31.823 -0.076 0.000 0.651 194 V HN 0.277 nan 8.190 nan 0.000 0.450 195 I N 0.037 120.540 120.570 -0.112 0.000 2.252 195 I HA -0.202 3.969 4.170 0.003 0.000 0.245 195 I C 2.422 178.549 176.117 0.017 0.000 1.102 195 I CA 1.658 62.962 61.300 0.006 0.000 1.385 195 I CB -1.175 36.682 38.000 -0.238 0.000 1.064 195 I HN 0.387 nan 8.210 nan 0.000 0.414 196 K N 1.040 121.382 120.400 -0.098 0.000 2.063 196 K HA -0.221 4.101 4.320 0.003 0.000 0.208 196 K C 1.553 178.123 176.600 -0.051 0.000 1.048 196 K CA 1.904 58.151 56.287 -0.067 0.000 0.928 196 K CB 0.042 32.489 32.500 -0.089 0.000 0.713 196 K HN 0.202 nan 8.250 nan 0.000 0.442 197 D N 0.138 120.496 120.400 -0.070 0.000 2.183 197 D HA -0.119 4.523 4.640 0.003 0.000 0.203 197 D C 1.697 177.925 176.300 -0.120 0.000 0.969 197 D CA 1.062 55.014 54.000 -0.081 0.000 0.842 197 D CB 0.121 40.874 40.800 -0.079 0.000 0.957 197 D HN 0.298 nan 8.370 nan 0.000 0.484 198 K N -0.937 119.363 120.400 -0.166 0.000 2.276 198 K HA -0.003 4.319 4.320 0.003 0.000 0.198 198 K C 0.998 177.278 176.600 -0.534 0.000 1.052 198 K CA 0.394 56.455 56.287 -0.376 0.000 0.984 198 K CB 0.299 32.488 32.500 -0.518 0.000 0.836 198 K HN 0.097 nan 8.250 nan 0.000 0.490 199 Y N -0.443 119.811 120.300 -0.076 0.000 2.444 199 Y HA 0.332 4.884 4.550 0.003 0.000 0.252 199 Y C 0.553 176.421 175.900 -0.054 0.000 1.091 199 Y CA 0.121 58.183 58.100 -0.064 0.000 1.276 199 Y CB 1.671 40.089 38.460 -0.070 0.000 1.170 199 Y HN 0.177 nan 8.280 nan 0.000 0.517 200 G N 1.230 110.064 108.800 0.057 0.000 2.629 200 G HA2 -0.195 3.767 3.960 0.003 0.000 0.686 200 G HA3 -0.195 3.767 3.960 0.003 0.000 0.686 200 G C 0.448 175.359 174.900 0.017 0.000 1.232 200 G CA -0.377 44.737 45.100 0.023 0.000 0.803 200 G HN 0.271 nan 8.290 nan 0.000 0.638 201 K N -0.346 120.055 120.400 0.002 0.000 2.211 201 K HA -0.096 4.226 4.320 0.003 0.000 0.204 201 K C 1.326 177.935 176.600 0.015 0.000 1.047 201 K CA 2.145 58.431 56.287 -0.001 0.000 0.935 201 K CB -0.086 32.414 32.500 -0.000 0.000 0.728 201 K HN 0.404 nan 8.250 nan 0.000 0.452 202 D N 1.357 121.770 120.400 0.022 0.000 2.384 202 D HA -0.074 4.568 4.640 0.003 0.000 0.222 202 D C 1.169 177.490 176.300 0.034 0.000 0.976 202 D CA 1.135 55.152 54.000 0.029 0.000 0.915 202 D CB 0.152 40.968 40.800 0.026 0.000 0.896 202 D HN 0.483 nan 8.370 nan 0.000 0.523 203 A N 0.069 122.907 122.820 0.029 0.000 2.465 203 A HA 0.154 4.476 4.320 0.003 0.000 0.255 203 A C 1.566 179.161 177.584 0.020 0.000 1.274 203 A CA -0.010 52.037 52.037 0.017 0.000 0.920 203 A CB -0.265 18.733 19.000 -0.004 0.000 1.033 203 A HN 0.208 nan 8.150 nan 0.000 0.516 204 T N -2.244 112.333 114.554 0.039 0.000 3.163 204 T HA 0.157 4.509 4.350 0.003 0.000 0.252 204 T C 0.332 175.214 174.700 0.302 0.000 1.056 204 T CA -0.512 61.629 62.100 0.069 0.000 0.947 204 T CB -0.322 68.532 68.868 -0.022 0.000 1.016 204 T HN 0.225 nan 8.240 nan 0.000 0.554 205 N N 1.875 120.712 118.700 0.228 0.000 2.413 205 N HA 0.494 5.236 4.740 0.003 0.000 0.266 205 N C -0.086 175.537 175.510 0.189 0.000 1.238 205 N CA -0.368 52.794 53.050 0.186 0.000 0.972 205 N CB 1.708 40.259 38.487 0.107 0.000 1.210 205 N HN 0.336 nan 8.380 nan 0.000 0.547 206 V N -3.091 116.870 119.914 0.079 0.000 2.919 206 V HA 0.891 5.012 4.120 0.003 0.000 0.316 206 V C 0.650 176.749 176.094 0.009 0.000 1.077 206 V CA -0.785 61.508 62.300 -0.011 0.000 0.977 206 V CB 1.153 32.930 31.823 -0.076 0.000 1.039 206 V HN 0.640 nan 8.190 nan 0.000 0.441 207 G N 0.554 109.354 108.800 -0.000 0.000 2.531 207 G HA2 0.349 4.311 3.960 0.003 0.000 0.281 207 G HA3 0.349 4.311 3.960 0.003 0.000 0.281 207 G C 0.143 175.037 174.900 -0.009 0.000 1.382 207 G CA 0.059 45.165 45.100 0.012 0.000 1.045 207 G HN 0.757 nan 8.290 nan 0.000 0.533 208 D N -0.171 120.207 120.400 -0.036 0.000 2.182 208 D HA -0.085 4.557 4.640 0.003 0.000 0.201 208 D C 1.736 178.017 176.300 -0.032 0.000 0.986 208 D CA 1.159 55.122 54.000 -0.062 0.000 0.847 208 D CB 0.199 40.911 40.800 -0.147 0.000 0.942 208 D HN 0.619 nan 8.370 nan 0.000 0.467 209 E N -0.801 119.404 120.200 0.008 0.000 2.465 209 E HA 0.313 4.665 4.350 0.003 0.000 0.195 209 E C 1.034 177.669 176.600 0.058 0.000 1.028 209 E CA 0.171 56.616 56.400 0.075 0.000 0.899 209 E CB 0.808 30.611 29.700 0.173 0.000 1.032 209 E HN 0.221 nan 8.360 nan 0.000 0.468 210 G N 1.282 110.081 108.800 -0.001 0.000 2.176 210 G HA2 -0.258 3.704 3.960 0.003 0.000 0.253 210 G HA3 -0.258 3.704 3.960 0.003 0.000 0.253 210 G C 0.543 175.363 174.900 -0.133 0.000 0.979 210 G CA -0.150 44.911 45.100 -0.065 0.000 0.641 210 G HN 0.486 nan 8.290 nan 0.000 0.530 211 G N -0.774 107.981 108.800 -0.076 0.000 2.547 211 G HA2 0.648 4.609 3.960 0.003 0.000 0.291 211 G HA3 0.648 4.609 3.960 0.003 0.000 0.291 211 G C -0.207 174.549 174.900 -0.241 0.000 1.211 211 G CA -0.928 44.104 45.100 -0.114 0.000 0.950 211 G HN 0.283 nan 8.290 nan 0.000 0.504 212 F N -0.425 119.594 119.950 0.115 0.000 2.377 212 F HA 0.529 5.058 4.527 0.003 0.000 0.328 212 F C 0.778 176.580 175.800 0.003 0.000 1.094 212 F CA -0.404 57.612 58.000 0.026 0.000 1.093 212 F CB 2.125 41.095 39.000 -0.051 0.000 1.214 212 F HN 0.465 nan 8.300 nan 0.000 0.518 213 A N 3.166 126.083 122.820 0.162 0.000 3.258 213 A HA 0.429 4.751 4.320 0.003 0.000 0.318 213 A C -2.605 174.964 177.584 -0.026 0.000 0.990 213 A CA -1.368 50.705 52.037 0.060 0.000 0.885 213 A CB -0.688 18.352 19.000 0.067 0.000 1.090 213 A HN 0.403 nan 8.150 nan 0.000 0.479 214 P HA 0.073 nan 4.420 nan 0.000 0.272 214 P C -0.688 176.452 177.300 -0.265 0.000 1.230 214 P CA -0.304 62.609 63.100 -0.312 0.000 0.788 214 P CB 0.668 31.938 31.700 -0.715 0.000 0.949 215 N N 2.542 121.114 118.700 -0.213 0.000 2.549 215 N HA 0.125 4.867 4.740 0.003 0.000 0.267 215 N C 0.095 175.546 175.510 -0.100 0.000 1.182 215 N CA 0.274 53.262 53.050 -0.104 0.000 1.019 215 N CB -0.352 38.119 38.487 -0.026 0.000 1.380 215 N HN 0.365 nan 8.380 nan 0.000 0.505 216 I N -1.295 119.205 120.570 -0.115 0.000 2.969 216 I HA 0.353 4.525 4.170 0.003 0.000 0.307 216 I C 0.176 176.262 176.117 -0.051 0.000 1.149 216 I CA -0.809 60.447 61.300 -0.074 0.000 1.008 216 I CB 1.714 39.634 38.000 -0.133 0.000 1.232 216 I HN 0.054 nan 8.210 nan 0.000 0.435 217 L N 1.845 123.053 121.223 -0.025 0.000 2.515 217 L HA 0.436 4.778 4.340 0.003 0.000 0.202 217 L C 0.829 177.696 176.870 -0.005 0.000 1.056 217 L CA 1.118 55.949 54.840 -0.014 0.000 0.847 217 L CB -0.239 41.818 42.059 -0.003 0.000 1.131 217 L HN 0.570 nan 8.230 nan 0.000 0.484 218 E N 1.479 121.677 120.200 -0.003 0.000 2.415 218 E HA -0.036 4.316 4.350 0.003 0.000 0.260 218 E C 0.281 176.861 176.600 -0.034 0.000 1.016 218 E CA 0.344 56.751 56.400 0.011 0.000 0.924 218 E CB 0.606 30.318 29.700 0.020 0.000 0.961 218 E HN 0.411 nan 8.360 nan 0.000 0.459 219 N N 0.973 119.693 118.700 0.032 0.000 2.309 219 N HA -0.155 4.586 4.740 0.003 0.000 0.182 219 N C 1.570 176.912 175.510 -0.280 0.000 1.018 219 N CA 1.162 54.211 53.050 -0.002 0.000 0.876 219 N CB 0.099 38.737 38.487 0.251 0.000 0.972 219 N HN 0.391 nan 8.380 nan 0.000 0.434 220 S N 0.103 115.694 115.700 -0.182 0.000 2.453 220 S HA -0.085 4.387 4.470 0.003 0.000 0.231 220 S C 1.773 176.207 174.600 -0.276 0.000 1.005 220 S CA 0.606 58.644 58.200 -0.270 0.000 0.949 220 S CB -0.082 63.199 63.200 0.136 0.000 0.774 220 S HN 0.342 nan 8.310 nan 0.000 0.510 221 E N 1.590 121.673 120.200 -0.195 0.000 2.107 221 E HA 0.011 4.363 4.350 0.003 0.000 0.191 221 E C 2.146 178.568 176.600 -0.297 0.000 0.982 221 E CA 0.801 57.105 56.400 -0.160 0.000 0.809 221 E CB -0.391 29.265 29.700 -0.074 0.000 0.756 221 E HN 0.650 nan 8.360 nan 0.000 0.459 222 A N 0.961 123.483 122.820 -0.496 0.000 1.877 222 A HA -0.152 4.170 4.320 0.003 0.000 0.216 222 A C 2.157 179.317 177.584 -0.706 0.000 1.186 222 A CA 1.064 52.648 52.037 -0.755 0.000 0.620 222 A CB -0.668 17.417 19.000 -1.525 0.000 0.822 222 A HN 0.290 nan 8.150 nan 0.000 0.443 223 L N -0.952 119.813 121.223 -0.762 0.000 2.083 223 L HA -0.197 4.145 4.340 0.003 0.000 0.209 223 L C 2.647 179.147 176.870 -0.616 0.000 1.083 223 L CA 1.722 56.119 54.840 -0.738 0.000 0.752 223 L CB -0.424 40.885 42.059 -1.249 0.000 0.899 223 L HN 0.476 nan 8.230 nan 0.000 0.433 224 E N 0.635 120.539 120.200 -0.494 0.000 2.077 224 E HA -0.198 4.153 4.350 0.003 0.000 0.193 224 E C 2.184 178.733 176.600 -0.086 0.000 0.989 224 E CA 1.254 57.571 56.400 -0.139 0.000 0.800 224 E CB -0.189 29.498 29.700 -0.023 0.000 0.746 224 E HN 0.363 nan 8.360 nan 0.000 0.452 225 L N -0.609 120.535 121.223 -0.131 0.000 2.046 225 L HA -0.153 4.189 4.340 0.003 0.000 0.208 225 L C 2.368 179.198 176.870 -0.067 0.000 1.077 225 L CA 0.866 55.659 54.840 -0.078 0.000 0.747 225 L CB -0.322 41.681 42.059 -0.092 0.000 0.896 225 L HN 0.107 nan 8.230 nan 0.000 0.432 226 V N -0.105 119.750 119.914 -0.098 0.000 2.358 226 V HA -0.290 3.831 4.120 0.003 0.000 0.246 226 V C 2.514 178.610 176.094 0.003 0.000 1.047 226 V CA 1.789 64.068 62.300 -0.035 0.000 1.035 226 V CB -0.525 31.281 31.823 -0.028 0.000 0.658 226 V HN 0.435 nan 8.190 nan 0.000 0.452 227 K N 0.249 120.649 120.400 0.000 0.000 2.026 227 K HA -0.263 4.059 4.320 0.003 0.000 0.208 227 K C 2.258 178.889 176.600 0.052 0.000 1.048 227 K CA 2.044 58.369 56.287 0.065 0.000 0.929 227 K CB -0.174 32.412 32.500 0.143 0.000 0.713 227 K HN 0.556 nan 8.250 nan 0.000 0.439 228 E N -0.178 120.039 120.200 0.030 0.000 2.085 228 E HA -0.210 4.142 4.350 0.003 0.000 0.194 228 E C 1.776 178.382 176.600 0.011 0.000 0.994 228 E CA 1.112 57.523 56.400 0.017 0.000 0.801 228 E CB -0.128 29.573 29.700 0.002 0.000 0.743 228 E HN 0.448 nan 8.360 nan 0.000 0.453 229 A N 1.181 124.006 122.820 0.008 0.000 1.902 229 A HA -0.158 4.164 4.320 0.003 0.000 0.217 229 A C 2.101 179.710 177.584 0.041 0.000 1.181 229 A CA 1.093 53.137 52.037 0.011 0.000 0.623 229 A CB -0.421 18.581 19.000 0.004 0.000 0.818 229 A HN 0.290 nan 8.150 nan 0.000 0.443 230 I N 0.674 121.280 120.570 0.060 0.000 2.179 230 I HA -0.199 3.973 4.170 0.003 0.000 0.242 230 I C 1.799 177.960 176.117 0.074 0.000 1.088 230 I CA 1.696 63.054 61.300 0.097 0.000 1.357 230 I CB -1.550 36.511 38.000 0.101 0.000 1.051 230 I HN 0.289 nan 8.210 nan 0.000 0.409 231 D N 0.669 121.096 120.400 0.044 0.000 2.097 231 D HA -0.203 4.439 4.640 0.003 0.000 0.195 231 D C 2.168 178.456 176.300 -0.019 0.000 0.989 231 D CA 1.125 55.134 54.000 0.015 0.000 0.827 231 D CB -0.282 40.529 40.800 0.019 0.000 0.966 231 D HN 0.270 nan 8.370 nan 0.000 0.456 232 K N 0.411 120.803 120.400 -0.013 0.000 2.209 232 K HA -0.043 4.279 4.320 0.003 0.000 0.204 232 K C 1.746 178.315 176.600 -0.052 0.000 1.048 232 K CA 1.117 57.386 56.287 -0.030 0.000 0.940 232 K CB 0.012 32.499 32.500 -0.021 0.000 0.729 232 K HN 0.063 nan 8.250 nan 0.000 0.451 233 A N -0.011 122.786 122.820 -0.037 0.000 2.169 233 A HA 0.165 4.487 4.320 0.003 0.000 0.212 233 A C 1.320 178.682 177.584 -0.370 0.000 1.153 233 A CA 0.899 52.894 52.037 -0.070 0.000 0.756 233 A CB -0.282 18.800 19.000 0.137 0.000 0.813 233 A HN 0.516 nan 8.150 nan 0.000 0.471 234 G N -2.375 106.243 108.800 -0.305 0.000 2.132 234 G HA2 -0.285 3.676 3.960 0.003 0.000 0.228 234 G HA3 -0.285 3.676 3.960 0.003 0.000 0.228 234 G C 0.100 174.693 174.900 -0.511 0.000 1.000 234 G CA 0.457 45.311 45.100 -0.409 0.000 0.693 234 G HN 0.618 nan 8.290 nan 0.000 0.515 235 Y N -0.126 120.181 120.300 0.012 0.000 2.716 235 Y HA 0.284 4.836 4.550 0.003 0.000 0.260 235 Y C 2.240 178.158 175.900 0.030 0.000 1.141 235 Y CA 0.292 58.403 58.100 0.017 0.000 1.168 235 Y CB 0.533 38.998 38.460 0.008 0.000 1.189 235 Y HN 0.185 nan 8.280 nan 0.000 0.549 236 T N -0.005 114.619 114.554 0.117 0.000 2.822 236 T HA -0.209 4.143 4.350 0.003 0.000 0.270 236 T C 1.288 176.055 174.700 0.111 0.000 1.064 236 T CA 1.752 63.912 62.100 0.100 0.000 1.131 236 T CB -0.077 68.827 68.868 0.060 0.000 0.858 236 T HN 0.513 nan 8.240 nan 0.000 0.483 237 E N -0.122 120.149 120.200 0.119 0.000 2.463 237 E HA 0.137 4.489 4.350 0.003 0.000 0.193 237 E C 1.466 178.163 176.600 0.162 0.000 1.041 237 E CA 0.240 56.714 56.400 0.123 0.000 0.879 237 E CB 0.335 30.094 29.700 0.098 0.000 0.997 237 E HN 0.328 nan 8.360 nan 0.000 0.478 238 K N 0.035 120.537 120.400 0.171 0.000 2.521 238 K HA 0.291 4.613 4.320 0.003 0.000 0.213 238 K C -0.130 176.518 176.600 0.081 0.000 1.223 238 K CA 0.073 56.447 56.287 0.146 0.000 1.013 238 K CB 1.430 34.010 32.500 0.132 0.000 1.017 238 K HN -0.021 nan 8.250 nan 0.000 0.591 239 I N 2.146 122.774 120.570 0.097 0.000 2.466 239 I HA 0.241 4.413 4.170 0.003 0.000 0.289 239 I C -0.247 175.911 176.117 0.067 0.000 1.026 239 I CA -1.257 60.076 61.300 0.055 0.000 1.078 239 I CB 2.001 40.038 38.000 0.062 0.000 1.249 239 I HN -0.264 nan 8.210 nan 0.000 0.429 240 V N 4.036 123.969 119.914 0.031 0.000 3.177 240 V HA 0.639 4.761 4.120 0.003 0.000 0.319 240 V C -0.501 175.611 176.094 0.030 0.000 1.125 240 V CA -0.810 61.519 62.300 0.048 0.000 1.029 240 V CB 2.327 34.181 31.823 0.052 0.000 1.119 240 V HN 0.406 nan 8.190 nan 0.000 0.452 241 I N 1.479 122.084 120.570 0.058 0.000 2.493 241 I HA 0.786 4.958 4.170 0.003 0.000 0.298 241 I C 0.611 176.751 176.117 0.037 0.000 0.998 241 I CA -0.171 61.163 61.300 0.057 0.000 1.137 241 I CB 1.077 39.130 38.000 0.089 0.000 1.310 241 I HN 1.024 nan 8.210 nan 0.000 0.445 242 G N 5.877 114.683 108.800 0.010 0.000 2.482 242 G HA2 0.767 4.729 3.960 0.003 0.000 0.317 242 G HA3 0.767 4.729 3.960 0.003 0.000 0.317 242 G C -0.977 173.885 174.900 -0.063 0.000 1.241 242 G CA -0.587 44.502 45.100 -0.018 0.000 0.967 242 G HN 0.430 nan 8.290 nan 0.000 0.482 243 M N 1.226 120.752 119.600 -0.123 0.000 2.530 243 M HA 0.356 4.838 4.480 0.003 0.000 0.307 243 M C -1.619 174.529 176.300 -0.254 0.000 1.161 243 M CA -0.827 54.311 55.300 -0.271 0.000 0.903 243 M CB 2.974 35.381 32.600 -0.322 0.000 1.711 243 M HN 0.441 nan 8.290 nan 0.000 0.451 244 D N 1.815 122.035 120.400 -0.299 0.000 2.440 244 D HA 0.339 4.981 4.640 0.003 0.000 0.252 244 D C 0.152 176.299 176.300 -0.255 0.000 1.180 244 D CA -0.346 53.521 54.000 -0.222 0.000 0.894 244 D CB 1.657 42.375 40.800 -0.136 0.000 1.111 244 D HN 0.335 nan 8.370 nan 0.000 0.544 245 V N 3.138 122.902 119.914 -0.250 0.000 2.453 245 V HA 0.015 4.136 4.120 0.003 0.000 0.247 245 V C 1.557 177.613 176.094 -0.064 0.000 1.048 245 V CA 1.050 63.266 62.300 -0.140 0.000 1.049 245 V CB -1.011 30.720 31.823 -0.154 0.000 0.672 245 V HN 0.901 nan 8.190 nan 0.000 0.457 246 A N 0.042 122.769 122.820 -0.155 0.000 2.739 246 A HA -0.208 4.114 4.320 0.003 0.000 0.296 246 A C 1.588 179.001 177.584 -0.285 0.000 1.488 246 A CA 0.955 52.900 52.037 -0.154 0.000 0.746 246 A CB -1.680 17.252 19.000 -0.113 0.000 1.047 246 A HN 1.151 nan 8.150 nan 0.000 0.477 247 A N -0.325 122.223 122.820 -0.453 0.000 2.084 247 A HA 0.025 4.346 4.320 0.003 0.000 0.221 247 A C 2.319 179.422 177.584 -0.802 0.000 1.161 247 A CA 2.273 53.700 52.037 -1.017 0.000 0.653 247 A CB -0.652 17.896 19.000 -0.753 0.000 0.802 247 A HN 1.455 nan 8.150 nan 0.000 0.457 248 S N -0.153 115.323 115.700 -0.374 0.000 2.419 248 S HA -0.125 4.346 4.470 0.003 0.000 0.233 248 S C 1.744 176.200 174.600 -0.239 0.000 1.016 248 S CA 1.219 59.288 58.200 -0.218 0.000 0.974 248 S CB -0.215 62.911 63.200 -0.123 0.000 0.786 248 S HN 0.624 nan 8.310 nan 0.000 0.492 249 E N 1.024 121.022 120.200 -0.336 0.000 2.150 249 E HA -0.078 4.273 4.350 0.003 0.000 0.193 249 E C 1.108 177.411 176.600 -0.493 0.000 0.985 249 E CA 0.800 57.023 56.400 -0.295 0.000 0.814 249 E CB -0.177 29.408 29.700 -0.192 0.000 0.752 249 E HN 0.849 nan 8.360 nan 0.000 0.466 250 F N -1.969 117.676 119.950 -0.508 0.000 2.735 250 F HA 0.277 4.805 4.527 0.003 0.000 0.304 250 F C 0.164 175.834 175.800 -0.216 0.000 1.119 250 F CA -1.373 56.280 58.000 -0.579 0.000 1.280 250 F CB -0.661 37.908 39.000 -0.718 0.000 0.994 250 F HN -0.258 nan 8.300 nan 0.000 0.520 251 Y N 3.799 123.889 120.300 -0.351 0.000 2.496 251 Y HA 0.515 5.066 4.550 0.003 0.000 0.334 251 Y C -0.287 175.399 175.900 -0.356 0.000 1.080 251 Y CA -0.735 57.102 58.100 -0.438 0.000 1.355 251 Y CB 0.433 38.686 38.460 -0.345 0.000 1.193 251 Y HN 0.089 nan 8.280 nan 0.000 0.523 252 R N 5.311 125.213 120.500 -0.997 0.000 2.483 252 R HA 0.171 4.513 4.340 0.003 0.000 0.303 252 R C -1.041 174.815 176.300 -0.739 0.000 0.987 252 R CA -0.714 54.929 56.100 -0.762 0.000 0.881 252 R CB 1.116 30.937 30.300 -0.798 0.000 1.177 252 R HN 0.851 nan 8.270 nan 0.000 0.451 253 D N 1.901 121.986 120.400 -0.526 0.000 2.692 253 D HA -0.198 4.444 4.640 0.003 0.000 0.233 253 D C 0.976 177.065 176.300 -0.352 0.000 1.172 253 D CA 1.962 55.783 54.000 -0.298 0.000 0.636 253 D CB -0.930 39.827 40.800 -0.072 0.000 1.028 253 D HN 1.046 nan 8.370 nan 0.000 0.419 254 G N -1.175 107.233 108.800 -0.652 0.000 2.179 254 G HA2 -0.370 3.591 3.960 0.003 0.000 0.260 254 G HA3 -0.370 3.591 3.960 0.003 0.000 0.260 254 G C 0.457 175.144 174.900 -0.355 0.000 0.977 254 G CA 0.955 45.873 45.100 -0.303 0.000 0.641 254 G HN 0.585 nan 8.290 nan 0.000 0.533 255 K N -1.639 118.372 120.400 -0.647 0.000 2.261 255 K HA 0.736 5.058 4.320 0.003 0.000 0.242 255 K C -1.218 174.872 176.600 -0.850 0.000 1.083 255 K CA -0.997 55.006 56.287 -0.473 0.000 0.880 255 K CB 1.353 33.756 32.500 -0.162 0.000 1.353 255 K HN 0.045 nan 8.250 nan 0.000 0.486 256 Y N 0.001 120.221 120.300 -0.132 0.000 2.462 256 Y HA 0.235 4.787 4.550 0.003 0.000 0.346 256 Y C -0.846 175.007 175.900 -0.079 0.000 0.976 256 Y CA -0.892 57.210 58.100 0.004 0.000 1.044 256 Y CB 1.874 40.483 38.460 0.247 0.000 1.230 256 Y HN 0.424 nan 8.280 nan 0.000 0.455 257 D N 3.076 123.533 120.400 0.096 0.000 2.453 257 D HA 0.277 4.918 4.640 0.003 0.000 0.238 257 D C -0.310 175.998 176.300 0.013 0.000 1.088 257 D CA -0.226 53.811 54.000 0.063 0.000 0.854 257 D CB 0.994 41.821 40.800 0.045 0.000 1.076 257 D HN 0.622 nan 8.370 nan 0.000 0.533 258 L N 2.723 123.904 121.223 -0.071 0.000 2.747 258 L HA 0.186 4.528 4.340 0.003 0.000 0.248 258 L C 0.506 177.376 176.870 0.001 0.000 1.191 258 L CA 0.346 55.070 54.840 -0.192 0.000 1.003 258 L CB -0.012 41.949 42.059 -0.163 0.000 1.235 258 L HN 0.276 nan 8.230 nan 0.000 0.426 259 D N -1.057 119.420 120.400 0.127 0.000 3.285 259 D HA -0.018 4.623 4.640 0.003 0.000 0.314 259 D C 1.030 177.409 176.300 0.133 0.000 1.601 259 D CA -0.346 53.706 54.000 0.086 0.000 0.772 259 D CB 0.041 40.877 40.800 0.061 0.000 1.312 259 D HN 0.139 nan 8.370 nan 0.000 0.550 260 F N 0.311 120.289 119.950 0.046 0.000 2.546 260 F HA 0.238 4.767 4.527 0.003 0.000 0.298 260 F C 1.356 177.207 175.800 0.085 0.000 1.120 260 F CA 0.529 58.587 58.000 0.097 0.000 1.456 260 F CB -0.349 38.732 39.000 0.135 0.000 1.088 260 F HN -0.109 nan 8.300 nan 0.000 0.572 261 K N 0.502 120.544 120.400 -0.597 0.000 2.476 261 K HA 0.197 4.518 4.320 0.003 0.000 0.196 261 K C -0.004 176.490 176.600 -0.176 0.000 1.025 261 K CA -0.045 55.959 56.287 -0.472 0.000 1.138 261 K CB 0.066 32.227 32.500 -0.566 0.000 0.860 261 K HN 0.208 nan 8.250 nan 0.000 0.515 262 S N 1.088 116.739 115.700 -0.081 0.000 2.689 262 S HA 0.395 4.867 4.470 0.003 0.000 0.306 262 S C -2.629 171.982 174.600 0.019 0.000 1.104 262 S CA -1.320 56.866 58.200 -0.024 0.000 0.973 262 S CB 1.493 64.688 63.200 -0.008 0.000 1.121 262 S HN 0.087 nan 8.310 nan 0.000 0.523 263 P HA 0.013 nan 4.420 nan 0.000 0.261 263 P C -0.445 176.884 177.300 0.048 0.000 1.183 263 P CA 0.156 63.274 63.100 0.030 0.000 0.761 263 P CB -0.462 31.248 31.700 0.016 0.000 0.785 264 T N 3.115 117.709 114.554 0.067 0.000 2.872 264 T HA -0.052 4.300 4.350 0.003 0.000 0.292 264 T C 0.351 175.062 174.700 0.019 0.000 1.036 264 T CA 0.987 63.138 62.100 0.085 0.000 1.136 264 T CB -0.256 68.663 68.868 0.085 0.000 1.052 264 T HN 0.570 nan 8.240 nan 0.000 0.512 265 D N 2.865 123.249 120.400 -0.027 0.000 2.491 265 D HA 0.176 4.817 4.640 0.003 0.000 0.232 265 D C -1.976 174.077 176.300 -0.411 0.000 1.334 265 D CA -1.395 52.520 54.000 -0.141 0.000 0.909 265 D CB 0.913 41.676 40.800 -0.062 0.000 1.513 265 D HN 0.154 nan 8.370 nan 0.000 0.514 266 P HA -0.144 nan 4.420 nan 0.000 0.229 266 P C 1.105 177.966 177.300 -0.731 0.000 1.150 266 P CA 0.684 62.880 63.100 -1.506 0.000 0.765 266 P CB 0.130 31.316 31.700 -0.857 0.000 0.783 267 S N 0.590 116.075 115.700 -0.357 0.000 2.481 267 S HA -0.103 4.369 4.470 0.003 0.000 0.231 267 S C 1.904 176.456 174.600 -0.079 0.000 0.996 267 S CA 0.120 58.223 58.200 -0.162 0.000 0.942 267 S CB -0.850 62.289 63.200 -0.101 0.000 0.768 267 S HN 0.339 nan 8.310 nan 0.000 0.520 268 R N -0.426 120.034 120.500 -0.066 0.000 2.312 268 R HA 0.237 4.578 4.340 0.003 0.000 0.205 268 R C -0.045 176.380 176.300 0.208 0.000 0.904 268 R CA -0.510 55.629 56.100 0.065 0.000 1.052 268 R CB -0.466 29.883 30.300 0.081 0.000 1.014 268 R HN 0.455 nan 8.270 nan 0.000 0.503 269 Y N 1.978 122.294 120.300 0.026 0.000 2.683 269 Y HA 0.041 4.593 4.550 0.003 0.000 0.340 269 Y C 0.742 176.669 175.900 0.044 0.000 1.245 269 Y CA -0.954 57.168 58.100 0.035 0.000 1.485 269 Y CB 0.479 38.942 38.460 0.005 0.000 1.328 269 Y HN 0.044 nan 8.280 nan 0.000 0.603 270 I N -1.012 119.690 120.570 0.219 0.000 2.740 270 I HA 0.501 4.672 4.170 0.003 0.000 0.303 270 I C 0.037 176.271 176.117 0.195 0.000 1.044 270 I CA -0.837 60.558 61.300 0.159 0.000 1.064 270 I CB 1.653 39.717 38.000 0.106 0.000 1.249 270 I HN 0.478 nan 8.210 nan 0.000 0.433 271 T N 0.960 115.609 114.554 0.158 0.000 2.788 271 T HA 0.464 4.816 4.350 0.003 0.000 0.280 271 T C 1.211 176.063 174.700 0.253 0.000 0.984 271 T CA -0.062 62.149 62.100 0.185 0.000 0.972 271 T CB 0.946 69.881 68.868 0.111 0.000 1.039 271 T HN 0.955 nan 8.240 nan 0.000 0.530 272 G N 0.173 109.142 108.800 0.281 0.000 2.418 272 G HA2 -0.176 3.786 3.960 0.003 0.000 0.217 272 G HA3 -0.176 3.786 3.960 0.003 0.000 0.217 272 G C 1.098 176.061 174.900 0.105 0.000 1.158 272 G CA 0.855 46.093 45.100 0.230 0.000 0.771 272 G HN 0.787 nan 8.290 nan 0.000 0.545 273 D N 0.266 120.702 120.400 0.060 0.000 2.104 273 D HA -0.083 4.559 4.640 0.003 0.000 0.194 273 D C 2.756 179.073 176.300 0.028 0.000 0.994 273 D CA 1.038 55.066 54.000 0.047 0.000 0.830 273 D CB -0.166 40.659 40.800 0.041 0.000 0.959 273 D HN 0.402 nan 8.370 nan 0.000 0.452 274 Q N -0.551 119.261 119.800 0.019 0.000 2.084 274 Q HA -0.118 4.224 4.340 0.003 0.000 0.202 274 Q C 2.099 178.021 176.000 -0.130 0.000 0.978 274 Q CA 0.598 56.384 55.803 -0.028 0.000 0.844 274 Q CB -0.115 28.625 28.738 0.003 0.000 0.898 274 Q HN 0.230 nan 8.270 nan 0.000 0.426 275 L N 0.434 121.567 121.223 -0.151 0.000 2.056 275 L HA -0.029 4.312 4.340 0.003 0.000 0.207 275 L C 2.074 178.500 176.870 -0.740 0.000 1.078 275 L CA 2.187 56.757 54.840 -0.449 0.000 0.749 275 L CB -0.966 40.843 42.059 -0.417 0.000 0.901 275 L HN 0.165 nan 8.230 nan 0.000 0.433 276 G N -1.220 107.416 108.800 -0.274 0.000 2.422 276 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 276 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 276 G C 1.582 176.489 174.900 0.012 0.000 1.140 276 G CA 0.681 45.733 45.100 -0.080 0.000 0.775 276 G HN 0.621 nan 8.290 nan 0.000 0.545 277 A N 0.330 123.111 122.820 -0.065 0.000 1.930 277 A HA 0.107 4.429 4.320 0.003 0.000 0.217 277 A C 2.300 179.786 177.584 -0.164 0.000 1.175 277 A CA 1.514 53.523 52.037 -0.047 0.000 0.627 277 A CB -0.329 18.644 19.000 -0.045 0.000 0.815 277 A HN 0.400 nan 8.150 nan 0.000 0.443 278 L N -1.334 119.666 121.223 -0.372 0.000 2.027 278 L HA -0.114 4.228 4.340 0.003 0.000 0.206 278 L C 2.301 178.693 176.870 -0.796 0.000 1.074 278 L CA 1.899 56.368 54.840 -0.619 0.000 0.745 278 L CB -0.866 40.745 42.059 -0.746 0.000 0.898 278 L HN 0.455 nan 8.230 nan 0.000 0.433 279 Y N -0.346 119.648 120.300 -0.510 0.000 2.165 279 Y HA -0.287 4.265 4.550 0.003 0.000 0.286 279 Y C 2.810 178.710 175.900 -0.001 0.000 1.155 279 Y CA 1.482 59.423 58.100 -0.266 0.000 1.164 279 Y CB -1.163 37.221 38.460 -0.127 0.000 0.978 279 Y HN 0.308 nan 8.280 nan 0.000 0.513 280 Q N 0.392 120.316 119.800 0.206 0.000 2.112 280 Q HA -0.175 4.167 4.340 0.003 0.000 0.206 280 Q C 1.715 177.780 176.000 0.109 0.000 0.987 280 Q CA 2.011 57.914 55.803 0.167 0.000 0.858 280 Q CB -0.302 28.507 28.738 0.119 0.000 0.905 280 Q HN 0.414 nan 8.270 nan 0.000 0.420 281 D N -0.987 119.428 120.400 0.025 0.000 2.144 281 D HA -0.123 4.518 4.640 0.003 0.000 0.200 281 D C 1.680 178.158 176.300 0.295 0.000 0.978 281 D CA 0.872 54.923 54.000 0.087 0.000 0.833 281 D CB -0.289 40.530 40.800 0.032 0.000 0.961 281 D HN 0.349 nan 8.370 nan 0.000 0.470 282 F N 0.767 120.856 119.950 0.231 0.000 2.134 282 F HA -0.167 4.362 4.527 0.003 0.000 0.299 282 F C 2.503 178.472 175.800 0.282 0.000 1.097 282 F CA 0.181 58.391 58.000 0.349 0.000 1.264 282 F CB -0.128 39.071 39.000 0.331 0.000 1.001 282 F HN -0.156 nan 8.300 nan 0.000 0.479 283 V N 0.161 120.310 119.914 0.392 0.000 2.427 283 V HA -0.253 3.869 4.120 0.003 0.000 0.248 283 V C 2.228 178.420 176.094 0.162 0.000 1.051 283 V CA 1.800 64.249 62.300 0.247 0.000 1.048 283 V CB -0.559 31.375 31.823 0.185 0.000 0.666 283 V HN 0.181 nan 8.190 nan 0.000 0.456 284 R N 0.740 121.319 120.500 0.131 0.000 2.093 284 R HA -0.072 4.270 4.340 0.003 0.000 0.224 284 R C 1.671 177.972 176.300 0.002 0.000 1.101 284 R CA 1.662 57.798 56.100 0.059 0.000 0.979 284 R CB -0.466 29.860 30.300 0.044 0.000 0.877 284 R HN 0.468 nan 8.270 nan 0.000 0.441 285 D N -1.340 119.032 120.400 -0.047 0.000 2.305 285 D HA 0.026 4.668 4.640 0.003 0.000 0.206 285 D C -0.277 175.687 176.300 -0.560 0.000 0.974 285 D CA 0.783 54.581 54.000 -0.336 0.000 0.871 285 D CB 0.274 40.752 40.800 -0.537 0.000 0.947 285 D HN 0.140 nan 8.370 nan 0.000 0.516 286 Y N -0.705 119.664 120.300 0.115 0.000 2.605 286 Y HA 0.329 4.881 4.550 0.003 0.000 0.343 286 Y C -1.937 174.018 175.900 0.092 0.000 1.036 286 Y CA -2.538 55.614 58.100 0.087 0.000 1.065 286 Y CB 1.254 39.756 38.460 0.069 0.000 1.288 286 Y HN -0.298 nan 8.280 nan 0.000 0.481 287 P HA 0.064 nan 4.420 nan 0.000 0.237 287 P C -0.656 176.742 177.300 0.163 0.000 1.723 287 P CA 0.315 63.516 63.100 0.169 0.000 0.882 287 P CB -0.395 31.391 31.700 0.142 0.000 1.810 288 V N 1.940 121.969 119.914 0.191 0.000 2.427 288 V HA 0.022 4.143 4.120 0.003 0.000 0.268 288 V C 1.766 177.944 176.094 0.140 0.000 1.046 288 V CA 0.168 62.566 62.300 0.163 0.000 0.970 288 V CB 1.306 33.254 31.823 0.208 0.000 1.001 288 V HN 0.192 nan 8.190 nan 0.000 0.476 289 V N 1.564 121.555 119.914 0.128 0.000 3.477 289 V HA 0.509 4.631 4.120 0.003 0.000 0.297 289 V C 0.406 176.588 176.094 0.147 0.000 1.433 289 V CA 0.321 62.713 62.300 0.152 0.000 1.052 289 V CB 0.619 32.582 31.823 0.234 0.000 0.895 289 V HN 0.685 nan 8.190 nan 0.000 0.438 290 S N 0.667 116.427 115.700 0.099 0.000 2.562 290 S HA 0.779 5.251 4.470 0.003 0.000 0.274 290 S C -1.662 172.929 174.600 -0.015 0.000 1.160 290 S CA -0.447 57.790 58.200 0.062 0.000 0.933 290 S CB 1.745 65.015 63.200 0.117 0.000 1.100 290 S HN 0.231 nan 8.310 nan 0.000 0.468 291 I N 3.545 124.075 120.570 -0.067 0.000 2.478 291 I HA 0.447 4.619 4.170 0.003 0.000 0.287 291 I C -0.029 175.964 176.117 -0.206 0.000 1.042 291 I CA -0.473 60.713 61.300 -0.190 0.000 1.067 291 I CB 1.702 39.509 38.000 -0.321 0.000 1.233 291 I HN 0.784 nan 8.210 nan 0.000 0.431 292 E N 5.259 125.334 120.200 -0.209 0.000 2.204 292 E HA 0.212 4.564 4.350 0.003 0.000 0.276 292 E C -0.744 175.720 176.600 -0.227 0.000 0.974 292 E CA -0.344 55.971 56.400 -0.141 0.000 0.815 292 E CB 0.881 30.534 29.700 -0.078 0.000 1.119 292 E HN 0.467 nan 8.360 nan 0.000 0.393 293 D N 4.160 124.494 120.400 -0.109 0.000 2.740 293 D HA -0.150 4.492 4.640 0.003 0.000 0.231 293 D C -1.792 174.139 176.300 -0.615 0.000 1.194 293 D CA 0.429 54.325 54.000 -0.173 0.000 0.673 293 D CB -0.408 40.371 40.800 -0.035 0.000 0.995 293 D HN 0.469 nan 8.370 nan 0.000 0.411 294 P HA -0.111 nan 4.420 nan 0.000 0.223 294 P C 0.310 176.623 177.300 -1.646 0.000 1.151 294 P CA 1.010 63.251 63.100 -1.431 0.000 0.787 294 P CB 0.268 30.894 31.700 -1.791 0.000 0.788 295 F N -0.937 118.425 119.950 -0.980 0.000 2.675 295 F HA 0.359 4.887 4.527 0.003 0.000 0.324 295 F C 0.479 176.180 175.800 -0.164 0.000 1.106 295 F CA -1.434 56.184 58.000 -0.638 0.000 0.970 295 F CB -0.012 38.572 39.000 -0.695 0.000 1.385 295 F HN -0.362 nan 8.300 nan 0.000 0.489 296 D N 0.771 121.311 120.400 0.234 0.000 2.449 296 D HA 0.019 4.661 4.640 0.003 0.000 0.236 296 D C 1.125 177.461 176.300 0.060 0.000 1.149 296 D CA 0.238 54.240 54.000 0.004 0.000 0.878 296 D CB 0.845 41.365 40.800 -0.466 0.000 1.198 296 D HN 0.626 nan 8.370 nan 0.000 0.446 297 Q N 1.606 121.353 119.800 -0.089 0.000 2.443 297 Q HA -0.190 4.151 4.340 0.003 0.000 0.213 297 Q C -0.062 175.668 176.000 -0.451 0.000 0.982 297 Q CA 1.255 56.911 55.803 -0.246 0.000 0.894 297 Q CB 0.132 28.761 28.738 -0.182 0.000 0.947 297 Q HN 0.503 nan 8.270 nan 0.000 0.480 298 D N 0.307 120.512 120.400 -0.325 0.000 2.469 298 D HA 0.021 4.662 4.640 0.003 0.000 0.213 298 D C -0.307 175.893 176.300 -0.166 0.000 1.135 298 D CA 0.044 53.899 54.000 -0.240 0.000 0.834 298 D CB 0.300 41.070 40.800 -0.050 0.000 1.009 298 D HN 0.162 nan 8.370 nan 0.000 0.507 299 D N -0.061 120.243 120.400 -0.160 0.000 2.994 299 D HA 0.010 4.652 4.640 0.003 0.000 0.240 299 D C 0.930 177.328 176.300 0.164 0.000 1.195 299 D CA -0.449 53.577 54.000 0.043 0.000 0.957 299 D CB -0.403 40.466 40.800 0.116 0.000 1.105 299 D HN 0.072 nan 8.370 nan 0.000 0.477 300 W N 1.470 122.839 121.300 0.115 0.000 2.305 300 W HA -0.263 4.399 4.660 0.003 0.000 0.308 300 W C 2.457 179.051 176.519 0.125 0.000 1.226 300 W CA 1.273 58.673 57.345 0.092 0.000 1.253 300 W CB -0.533 28.923 29.460 -0.007 0.000 1.146 300 W HN 0.323 nan 8.180 nan 0.000 0.507 301 A N 0.485 123.472 122.820 0.279 0.000 1.883 301 A HA -0.132 4.189 4.320 0.003 0.000 0.217 301 A C 2.111 179.723 177.584 0.047 0.000 1.186 301 A CA 2.729 54.856 52.037 0.149 0.000 0.624 301 A CB -1.362 17.697 19.000 0.097 0.000 0.822 301 A HN 0.232 nan 8.150 nan 0.000 0.444 302 A N -1.540 121.222 122.820 -0.098 0.000 1.902 302 A HA -0.104 4.218 4.320 0.003 0.000 0.217 302 A C 1.942 179.248 177.584 -0.464 0.000 1.181 302 A CA 1.408 53.106 52.037 -0.564 0.000 0.623 302 A CB -0.841 17.455 19.000 -1.172 0.000 0.818 302 A HN 0.718 nan 8.150 nan 0.000 0.443 303 W N 0.529 121.705 121.300 -0.206 0.000 2.353 303 W HA -0.137 4.525 4.660 0.003 0.000 0.319 303 W C 2.915 179.510 176.519 0.127 0.000 1.207 303 W CA 1.890 59.284 57.345 0.083 0.000 1.291 303 W CB -0.846 28.635 29.460 0.036 0.000 1.159 303 W HN 0.251 nan 8.180 nan 0.000 0.478 304 S N -0.061 115.862 115.700 0.371 0.000 2.370 304 S HA -0.270 4.202 4.470 0.003 0.000 0.226 304 S C 1.765 176.469 174.600 0.173 0.000 1.033 304 S CA 1.862 60.214 58.200 0.253 0.000 1.011 304 S CB -0.506 62.825 63.200 0.217 0.000 0.852 304 S HN 0.279 nan 8.310 nan 0.000 0.457 305 K N 0.079 120.560 120.400 0.135 0.000 2.057 305 K HA -0.093 4.228 4.320 0.003 0.000 0.206 305 K C 1.933 178.619 176.600 0.144 0.000 1.050 305 K CA 1.178 57.525 56.287 0.100 0.000 0.935 305 K CB -0.270 32.261 32.500 0.052 0.000 0.715 305 K HN 0.293 nan 8.250 nan 0.000 0.439 306 F N 1.791 121.762 119.950 0.034 0.000 2.102 306 F HA -0.169 4.359 4.527 0.003 0.000 0.298 306 F C 2.094 177.944 175.800 0.083 0.000 1.105 306 F CA 1.840 59.901 58.000 0.101 0.000 1.239 306 F CB -0.667 38.492 39.000 0.265 0.000 0.991 306 F HN 0.006 nan 8.300 nan 0.000 0.474 307 T N 0.350 114.969 114.554 0.109 0.000 2.759 307 T HA -0.166 4.186 4.350 0.003 0.000 0.269 307 T C 2.105 176.766 174.700 -0.065 0.000 1.042 307 T CA 1.365 63.459 62.100 -0.010 0.000 1.140 307 T CB -0.763 68.171 68.868 0.109 0.000 0.864 307 T HN 0.332 nan 8.240 nan 0.000 0.455 308 A N 1.651 124.467 122.820 -0.008 0.000 2.168 308 A HA 0.003 4.325 4.320 0.003 0.000 0.215 308 A C 1.820 179.371 177.584 -0.055 0.000 1.152 308 A CA 0.827 52.856 52.037 -0.014 0.000 0.716 308 A CB -0.159 18.855 19.000 0.023 0.000 0.794 308 A HN 0.362 nan 8.150 nan 0.000 0.465 309 N N -0.483 118.151 118.700 -0.110 0.000 2.203 309 N HA 0.178 4.920 4.740 0.003 0.000 0.207 309 N C -0.119 175.265 175.510 -0.210 0.000 1.130 309 N CA 0.823 53.798 53.050 -0.125 0.000 0.861 309 N CB 1.054 39.497 38.487 -0.073 0.000 1.005 309 N HN 0.442 nan 8.380 nan 0.000 0.507 310 V N -4.657 115.088 119.914 -0.282 0.000 3.160 310 V HA 0.890 5.012 4.120 0.003 0.000 0.310 310 V C 0.795 176.782 176.094 -0.178 0.000 1.181 310 V CA -0.804 61.324 62.300 -0.286 0.000 1.047 310 V CB 1.512 33.017 31.823 -0.530 0.000 1.068 310 V HN -0.127 nan 8.190 nan 0.000 0.441 311 G N 0.506 109.232 108.800 -0.124 0.000 3.192 311 G HA2 0.312 4.274 3.960 0.003 0.000 0.239 311 G HA3 0.312 4.274 3.960 0.003 0.000 0.239 311 G C 0.472 175.330 174.900 -0.070 0.000 1.084 311 G CA 0.446 45.497 45.100 -0.082 0.000 0.784 311 G HN 1.061 nan 8.290 nan 0.000 0.540 312 I N -2.169 118.357 120.570 -0.074 0.000 3.211 312 I HA 0.491 4.663 4.170 0.003 0.000 0.297 312 I C 0.247 176.334 176.117 -0.051 0.000 1.095 312 I CA -1.006 60.274 61.300 -0.033 0.000 1.239 312 I CB 0.769 38.772 38.000 0.005 0.000 1.455 312 I HN -0.052 nan 8.210 nan 0.000 0.630 313 Q N 2.017 121.803 119.800 -0.023 0.000 2.314 313 Q HA 0.433 4.775 4.340 0.003 0.000 0.258 313 Q C -1.464 174.513 176.000 -0.038 0.000 0.954 313 Q CA -0.330 55.445 55.803 -0.047 0.000 0.890 313 Q CB 0.977 29.706 28.738 -0.015 0.000 1.210 313 Q HN 0.615 nan 8.270 nan 0.000 0.410 314 I N 4.281 124.812 120.570 -0.065 0.000 2.411 314 I HA 0.250 4.421 4.170 0.003 0.000 0.284 314 I C -1.019 175.076 176.117 -0.037 0.000 1.012 314 I CA -0.526 60.761 61.300 -0.022 0.000 1.119 314 I CB 1.893 39.923 38.000 0.049 0.000 1.261 314 I HN 0.340 nan 8.210 nan 0.000 0.448 315 V N 4.927 124.845 119.914 0.005 0.000 2.394 315 V HA 0.681 4.803 4.120 0.003 0.000 0.282 315 V C 0.765 176.940 176.094 0.135 0.000 1.031 315 V CA -0.700 61.606 62.300 0.010 0.000 0.881 315 V CB 1.356 33.181 31.823 0.003 0.000 0.982 315 V HN 0.848 nan 8.190 nan 0.000 0.451 316 G N 1.918 110.736 108.800 0.029 0.000 2.353 316 G HA2 0.441 4.402 3.960 0.003 0.000 0.284 316 G HA3 0.441 4.402 3.960 0.003 0.000 0.284 316 G C -0.160 174.744 174.900 0.007 0.000 1.172 316 G CA -0.018 45.065 45.100 -0.030 0.000 0.854 316 G HN 0.742 nan 8.290 nan 0.000 0.485 317 D N 0.366 120.781 120.400 0.024 0.000 3.040 317 D HA -0.010 4.632 4.640 0.003 0.000 0.221 317 D C 1.432 177.718 176.300 -0.023 0.000 1.515 317 D CA 0.013 54.023 54.000 0.017 0.000 1.379 317 D CB 0.192 41.011 40.800 0.032 0.000 0.992 317 D HN 0.192 nan 8.370 nan 0.000 0.234 318 D N 0.507 120.896 120.400 -0.017 0.000 2.264 318 D HA -0.090 4.552 4.640 0.003 0.000 0.208 318 D C 2.077 178.285 176.300 -0.154 0.000 0.966 318 D CA 0.306 54.279 54.000 -0.045 0.000 0.864 318 D CB 0.083 40.869 40.800 -0.024 0.000 0.933 318 D HN 0.173 nan 8.370 nan 0.000 0.499 319 L N 0.829 121.898 121.223 -0.257 0.000 2.017 319 L HA -0.150 4.192 4.340 0.003 0.000 0.208 319 L C 2.248 178.844 176.870 -0.456 0.000 1.073 319 L CA 1.997 56.483 54.840 -0.591 0.000 0.745 319 L CB -0.600 40.739 42.059 -1.201 0.000 0.894 319 L HN 0.065 nan 8.230 nan 0.000 0.432 320 T N -3.727 110.666 114.554 -0.268 0.000 3.037 320 T HA 0.086 4.438 4.350 0.003 0.000 0.252 320 T C 1.041 175.705 174.700 -0.061 0.000 1.073 320 T CA 0.409 62.441 62.100 -0.113 0.000 1.091 320 T CB -0.717 68.156 68.868 0.009 0.000 0.935 320 T HN 0.578 nan 8.240 nan 0.000 0.488 321 V N 0.847 120.732 119.914 -0.049 0.000 5.176 321 V HA -0.256 3.866 4.120 0.003 0.000 0.252 321 V C 0.345 176.454 176.094 0.025 0.000 0.665 321 V CA 0.763 63.066 62.300 0.005 0.000 0.654 321 V CB -3.529 28.317 31.823 0.037 0.000 0.440 321 V HN 0.756 nan 8.190 nan 0.000 0.806 322 T N -0.805 113.767 114.554 0.029 0.000 3.708 322 T HA -0.265 4.087 4.350 0.003 0.000 0.375 322 T C 0.212 174.927 174.700 0.026 0.000 0.763 322 T CA 1.519 63.640 62.100 0.035 0.000 1.915 322 T CB -1.597 67.294 68.868 0.038 0.000 1.783 322 T HN 1.325 nan 8.240 nan 0.000 0.734 323 N N 0.432 119.143 118.700 0.018 0.000 2.448 323 N HA 0.288 5.030 4.740 0.003 0.000 0.279 323 N C -2.077 173.429 175.510 -0.006 0.000 1.025 323 N CA -2.266 50.793 53.050 0.015 0.000 0.898 323 N CB 2.362 40.871 38.487 0.036 0.000 1.303 323 N HN -0.126 nan 8.380 nan 0.000 0.495 324 P HA -0.173 nan 4.420 nan 0.000 0.217 324 P C 0.708 177.977 177.300 -0.052 0.000 1.158 324 P CA 1.777 64.850 63.100 -0.045 0.000 0.887 324 P CB 0.496 32.172 31.700 -0.040 0.000 0.792 325 K N -0.817 119.565 120.400 -0.029 0.000 2.057 325 K HA -0.062 4.260 4.320 0.003 0.000 0.207 325 K C 2.182 178.761 176.600 -0.036 0.000 1.049 325 K CA 1.305 57.573 56.287 -0.032 0.000 0.931 325 K CB -0.465 32.032 32.500 -0.004 0.000 0.714 325 K HN 0.070 nan 8.250 nan 0.000 0.440 326 R N 0.084 120.574 120.500 -0.017 0.000 2.092 326 R HA -0.023 4.319 4.340 0.003 0.000 0.231 326 R C 2.001 178.334 176.300 0.055 0.000 1.119 326 R CA 1.022 57.128 56.100 0.010 0.000 0.970 326 R CB -0.502 29.770 30.300 -0.047 0.000 0.864 326 R HN 0.136 nan 8.270 nan 0.000 0.440 327 I N 1.647 122.215 120.570 -0.003 0.000 2.226 327 I HA -0.218 3.954 4.170 0.003 0.000 0.245 327 I C 2.349 178.379 176.117 -0.145 0.000 1.100 327 I CA 1.221 62.485 61.300 -0.061 0.000 1.374 327 I CB -0.958 36.949 38.000 -0.155 0.000 1.057 327 I HN 0.070 nan 8.210 nan 0.000 0.413 328 E N 0.266 120.386 120.200 -0.134 0.000 2.085 328 E HA -0.251 4.100 4.350 0.003 0.000 0.194 328 E C 2.383 178.912 176.600 -0.118 0.000 0.994 328 E CA 1.102 57.415 56.400 -0.146 0.000 0.801 328 E CB -0.331 29.297 29.700 -0.119 0.000 0.743 328 E HN 0.470 nan 8.360 nan 0.000 0.453 329 R N 0.558 120.986 120.500 -0.119 0.000 2.066 329 R HA -0.078 4.263 4.340 0.003 0.000 0.232 329 R C 2.291 178.524 176.300 -0.112 0.000 1.131 329 R CA 1.332 57.296 56.100 -0.227 0.000 0.955 329 R CB -0.191 29.838 30.300 -0.452 0.000 0.851 329 R HN 0.121 nan 8.270 nan 0.000 0.432 330 A N 0.293 123.215 122.820 0.170 0.000 1.940 330 A HA -0.113 4.209 4.320 0.003 0.000 0.219 330 A C 2.246 180.084 177.584 0.424 0.000 1.176 330 A CA 1.618 53.941 52.037 0.475 0.000 0.631 330 A CB -0.528 18.824 19.000 0.586 0.000 0.814 330 A HN 0.241 nan 8.150 nan 0.000 0.446 331 V N 0.048 120.093 119.914 0.217 0.000 2.270 331 V HA -0.214 3.907 4.120 0.003 0.000 0.245 331 V C 2.666 178.823 176.094 0.105 0.000 1.043 331 V CA 2.140 64.517 62.300 0.129 0.000 1.014 331 V CB -0.619 31.063 31.823 -0.235 0.000 0.645 331 V HN 0.652 nan 8.190 nan 0.000 0.447 332 E N 0.349 120.557 120.200 0.013 0.000 2.153 332 E HA -0.221 4.131 4.350 0.003 0.000 0.194 332 E C 1.934 178.546 176.600 0.020 0.000 0.988 332 E CA 1.371 57.765 56.400 -0.010 0.000 0.811 332 E CB -0.014 29.646 29.700 -0.068 0.000 0.746 332 E HN 0.716 nan 8.360 nan 0.000 0.466 333 E N 0.135 120.362 120.200 0.044 0.000 2.479 333 E HA 0.029 4.381 4.350 0.003 0.000 0.193 333 E C -0.205 176.493 176.600 0.164 0.000 1.049 333 E CA -0.132 56.314 56.400 0.078 0.000 0.870 333 E CB 0.180 29.909 29.700 0.049 0.000 0.944 333 E HN 0.123 nan 8.360 nan 0.000 0.492 334 K N -0.234 120.288 120.400 0.203 0.000 3.148 334 K HA -0.261 4.061 4.320 0.003 0.000 0.267 334 K C 0.781 177.519 176.600 0.230 0.000 0.996 334 K CA 0.195 56.614 56.287 0.220 0.000 0.737 334 K CB -1.328 31.262 32.500 0.150 0.000 1.308 334 K HN 0.247 nan 8.250 nan 0.000 0.470 335 A N -0.418 122.578 122.820 0.293 0.000 1.968 335 A HA -0.003 4.319 4.320 0.003 0.000 0.217 335 A C 1.134 178.896 177.584 0.297 0.000 1.169 335 A CA 1.329 53.559 52.037 0.321 0.000 0.638 335 A CB -0.210 18.963 19.000 0.288 0.000 0.812 335 A HN 0.806 nan 8.150 nan 0.000 0.446 336 C N -3.339 116.000 119.300 0.066 0.000 3.314 336 C HA 0.650 5.111 4.460 0.003 0.000 0.344 336 C C -0.015 174.602 174.990 -0.621 0.000 1.461 336 C CA -0.292 58.640 59.018 -0.143 0.000 1.249 336 C CB 1.055 28.684 27.740 -0.184 0.000 1.632 336 C HN 0.571 nan 8.230 nan 0.000 0.452 337 N N -1.179 117.085 118.700 -0.726 0.000 2.240 337 N HA 0.346 5.088 4.740 0.003 0.000 0.240 337 N C -0.582 174.445 175.510 -0.804 0.000 1.277 337 N CA -0.070 52.434 53.050 -0.910 0.000 0.873 337 N CB 1.071 39.348 38.487 -0.350 0.000 1.222 337 N HN 0.873 nan 8.380 nan 0.000 0.507 338 C N 1.167 119.992 119.300 -0.792 0.000 2.891 338 C HA 0.580 5.041 4.460 0.003 0.000 0.342 338 C C -1.490 173.390 174.990 -0.184 0.000 1.126 338 C CA -0.861 57.976 59.018 -0.302 0.000 1.322 338 C CB 1.133 28.791 27.740 -0.136 0.000 1.763 338 C HN 0.414 nan 8.230 nan 0.000 0.491 339 L N 5.592 126.896 121.223 0.135 0.000 2.282 339 L HA 0.738 5.080 4.340 0.003 0.000 0.288 339 L C -0.638 176.304 176.870 0.120 0.000 1.033 339 L CA -0.198 54.775 54.840 0.220 0.000 0.807 339 L CB 1.310 43.602 42.059 0.388 0.000 1.209 339 L HN 0.741 nan 8.230 nan 0.000 0.423 340 L N 5.329 126.603 121.223 0.086 0.000 2.290 340 L HA 0.411 4.753 4.340 0.003 0.000 0.284 340 L C -0.855 176.060 176.870 0.076 0.000 1.078 340 L CA 0.035 54.917 54.840 0.069 0.000 0.815 340 L CB 1.098 43.191 42.059 0.056 0.000 1.162 340 L HN 0.704 nan 8.230 nan 0.000 0.435 341 L N 6.095 127.361 121.223 0.073 0.000 2.277 341 L HA 0.415 4.757 4.340 0.003 0.000 0.284 341 L C -0.640 176.270 176.870 0.068 0.000 1.028 341 L CA 0.054 54.936 54.840 0.069 0.000 0.835 341 L CB 0.316 42.415 42.059 0.067 0.000 1.215 341 L HN 0.536 nan 8.230 nan 0.000 0.425 342 K N 4.416 124.853 120.400 0.061 0.000 2.404 342 K HA 0.228 4.549 4.320 0.003 0.000 0.257 342 K C 1.196 177.823 176.600 0.046 0.000 1.026 342 K CA -0.298 56.023 56.287 0.058 0.000 0.951 342 K CB 1.544 34.075 32.500 0.052 0.000 1.203 342 K HN 0.580 nan 8.250 nan 0.000 0.446 343 V N 0.443 120.387 119.914 0.050 0.000 2.278 343 V HA -0.367 3.755 4.120 0.003 0.000 0.251 343 V C 1.880 177.975 176.094 0.002 0.000 1.062 343 V CA 2.153 64.470 62.300 0.029 0.000 1.038 343 V CB -0.643 31.196 31.823 0.026 0.000 0.646 343 V HN 0.858 nan 8.190 nan 0.000 0.447 344 N N 0.471 119.170 118.700 -0.001 0.000 2.520 344 N HA -0.222 4.520 4.740 0.003 0.000 0.185 344 N C 1.841 177.352 175.510 0.002 0.000 1.068 344 N CA 1.763 54.807 53.050 -0.011 0.000 0.911 344 N CB -0.296 38.182 38.487 -0.015 0.000 0.961 344 N HN 0.758 nan 8.380 nan 0.000 0.446 345 Q N -0.487 119.322 119.800 0.014 0.000 2.311 345 Q HA 0.095 4.437 4.340 0.003 0.000 0.203 345 Q C 1.517 177.530 176.000 0.022 0.000 0.954 345 Q CA 0.529 56.345 55.803 0.022 0.000 0.885 345 Q CB 0.149 28.906 28.738 0.032 0.000 0.963 345 Q HN 0.375 nan 8.270 nan 0.000 0.471 346 I N -1.985 118.594 120.570 0.015 0.000 3.172 346 I HA 0.206 4.378 4.170 0.003 0.000 0.278 346 I C 1.178 177.295 176.117 0.001 0.000 1.174 346 I CA 1.440 62.746 61.300 0.011 0.000 1.445 346 I CB 0.822 38.828 38.000 0.011 0.000 1.175 346 I HN 0.247 nan 8.210 nan 0.000 0.447 347 G N 0.310 109.106 108.800 -0.007 0.000 2.195 347 G HA2 -0.185 3.776 3.960 0.003 0.000 0.224 347 G HA3 -0.185 3.776 3.960 0.003 0.000 0.224 347 G C 0.363 175.246 174.900 -0.027 0.000 0.990 347 G CA 0.282 45.373 45.100 -0.016 0.000 0.639 347 G HN 0.930 nan 8.290 nan 0.000 0.514 348 S N -1.547 114.137 115.700 -0.027 0.000 2.550 348 S HA 0.689 5.161 4.470 0.003 0.000 0.270 348 S C 0.773 175.355 174.600 -0.031 0.000 1.145 348 S CA 0.115 58.294 58.200 -0.036 0.000 0.852 348 S CB 1.968 65.156 63.200 -0.019 0.000 1.119 348 S HN 0.815 nan 8.310 nan 0.000 0.465 349 V N 1.825 121.715 119.914 -0.041 0.000 2.295 349 V HA -0.164 3.958 4.120 0.003 0.000 0.246 349 V C 2.738 178.845 176.094 0.021 0.000 1.049 349 V CA 2.756 65.059 62.300 0.004 0.000 1.024 349 V CB -1.379 30.461 31.823 0.028 0.000 0.648 349 V HN 1.046 nan 8.190 nan 0.000 0.447 350 T N -0.346 114.211 114.554 0.005 0.000 2.665 350 T HA -0.258 4.094 4.350 0.003 0.000 0.268 350 T C 1.808 176.506 174.700 -0.003 0.000 1.035 350 T CA 1.978 64.077 62.100 -0.001 0.000 1.151 350 T CB -0.295 68.569 68.868 -0.006 0.000 0.862 350 T HN 0.594 nan 8.240 nan 0.000 0.438 351 E N 0.735 120.933 120.200 -0.004 0.000 2.106 351 E HA -0.014 4.338 4.350 0.003 0.000 0.192 351 E C 2.514 179.115 176.600 0.002 0.000 0.984 351 E CA 0.831 57.228 56.400 -0.005 0.000 0.806 351 E CB -0.189 29.508 29.700 -0.006 0.000 0.750 351 E HN 0.482 nan 8.360 nan 0.000 0.458 352 A N 1.222 124.050 122.820 0.013 0.000 1.898 352 A HA -0.163 4.159 4.320 0.003 0.000 0.216 352 A C 2.068 179.668 177.584 0.026 0.000 1.181 352 A CA 0.954 53.007 52.037 0.027 0.000 0.620 352 A CB -0.300 18.728 19.000 0.047 0.000 0.819 352 A HN 0.102 nan 8.150 nan 0.000 0.442 353 I N 0.304 120.888 120.570 0.022 0.000 2.226 353 I HA -0.247 3.925 4.170 0.003 0.000 0.245 353 I C 2.570 178.683 176.117 -0.006 0.000 1.100 353 I CA 1.412 62.718 61.300 0.010 0.000 1.374 353 I CB -1.701 36.299 38.000 0.001 0.000 1.057 353 I HN 0.479 nan 8.210 nan 0.000 0.413 354 Q N 0.501 120.294 119.800 -0.012 0.000 2.084 354 Q HA -0.148 4.193 4.340 0.003 0.000 0.202 354 Q C 2.390 178.371 176.000 -0.032 0.000 0.978 354 Q CA 1.864 57.653 55.803 -0.025 0.000 0.844 354 Q CB -0.296 28.426 28.738 -0.026 0.000 0.898 354 Q HN 0.539 nan 8.270 nan 0.000 0.426 355 A N 0.514 123.321 122.820 -0.021 0.000 1.933 355 A HA -0.207 4.115 4.320 0.003 0.000 0.218 355 A C 2.316 179.888 177.584 -0.021 0.000 1.175 355 A CA 1.342 53.364 52.037 -0.026 0.000 0.628 355 A CB -1.164 17.834 19.000 -0.003 0.000 0.814 355 A HN 0.580 nan 8.150 nan 0.000 0.444 356 C N 0.036 119.337 119.300 0.000 0.000 2.432 356 C HA -0.079 4.382 4.460 0.003 0.000 0.277 356 C C 2.667 177.652 174.990 -0.008 0.000 1.249 356 C CA 1.585 60.611 59.018 0.014 0.000 1.725 356 C CB -1.056 26.696 27.740 0.021 0.000 2.028 356 C HN 0.596 nan 8.230 nan 0.000 0.477 357 K N 0.164 120.551 120.400 -0.023 0.000 2.147 357 K HA -0.139 4.183 4.320 0.003 0.000 0.205 357 K C 1.826 178.387 176.600 -0.066 0.000 1.049 357 K CA 1.185 57.451 56.287 -0.036 0.000 0.936 357 K CB -0.525 31.954 32.500 -0.035 0.000 0.722 357 K HN 0.490 nan 8.250 nan 0.000 0.446 358 L N 1.313 122.483 121.223 -0.089 0.000 2.046 358 L HA -0.132 4.210 4.340 0.003 0.000 0.208 358 L C 2.235 178.969 176.870 -0.227 0.000 1.077 358 L CA 1.788 56.539 54.840 -0.148 0.000 0.747 358 L CB -0.680 41.285 42.059 -0.158 0.000 0.896 358 L HN 0.103 nan 8.230 nan 0.000 0.432 359 A N -1.074 121.626 122.820 -0.200 0.000 1.855 359 A HA -0.250 4.071 4.320 0.003 0.000 0.215 359 A C 2.208 179.743 177.584 -0.082 0.000 1.191 359 A CA 1.774 53.672 52.037 -0.231 0.000 0.613 359 A CB -0.685 18.349 19.000 0.057 0.000 0.829 359 A HN 0.622 nan 8.150 nan 0.000 0.442 360 Q N -0.498 119.298 119.800 -0.008 0.000 2.135 360 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 360 Q C 1.860 177.851 176.000 -0.015 0.000 0.981 360 Q CA 1.662 57.476 55.803 0.019 0.000 0.856 360 Q CB -0.195 28.551 28.738 0.012 0.000 0.902 360 Q HN 0.751 nan 8.270 nan 0.000 0.425 361 E N 0.178 120.343 120.200 -0.057 0.000 2.338 361 E HA -0.087 4.265 4.350 0.003 0.000 0.197 361 E C 0.801 177.357 176.600 -0.074 0.000 1.007 361 E CA 0.339 56.702 56.400 -0.061 0.000 0.849 361 E CB 0.111 29.766 29.700 -0.074 0.000 0.774 361 E HN 0.301 nan 8.360 nan 0.000 0.506 362 N N -0.240 118.388 118.700 -0.121 0.000 2.251 362 N HA 0.042 4.784 4.740 0.003 0.000 0.217 362 N C 0.567 176.092 175.510 0.024 0.000 1.124 362 N CA 0.607 53.579 53.050 -0.129 0.000 0.843 362 N CB 1.459 39.736 38.487 -0.350 0.000 1.024 362 N HN 0.207 nan 8.380 nan 0.000 0.501 363 G N 0.314 109.159 108.800 0.074 0.000 2.148 363 G HA2 -0.240 3.722 3.960 0.003 0.000 0.254 363 G HA3 -0.240 3.722 3.960 0.003 0.000 0.254 363 G C -0.348 174.719 174.900 0.278 0.000 0.981 363 G CA -0.149 45.037 45.100 0.143 0.000 0.670 363 G HN 0.228 nan 8.290 nan 0.000 0.528 364 W N 0.417 121.705 121.300 -0.019 0.000 2.303 364 W HA 0.655 5.317 4.660 0.003 0.000 0.334 364 W C 0.975 177.478 176.519 -0.027 0.000 1.197 364 W CA -0.067 57.269 57.345 -0.017 0.000 1.262 364 W CB 0.800 30.256 29.460 -0.007 0.000 1.153 364 W HN 0.416 nan 8.180 nan 0.000 0.596 365 G N 0.167 109.056 108.800 0.148 0.000 2.528 365 G HA2 0.580 4.541 3.960 0.003 0.000 0.289 365 G HA3 0.580 4.541 3.960 0.003 0.000 0.289 365 G C -1.654 173.317 174.900 0.118 0.000 1.192 365 G CA -0.584 44.552 45.100 0.060 0.000 0.921 365 G HN 0.287 nan 8.290 nan 0.000 0.512 366 V N 0.939 120.904 119.914 0.085 0.000 2.655 366 V HA 0.400 4.522 4.120 0.003 0.000 0.301 366 V C -0.412 175.725 176.094 0.071 0.000 1.082 366 V CA -0.490 61.868 62.300 0.097 0.000 0.899 366 V CB 1.739 33.618 31.823 0.093 0.000 1.014 366 V HN 0.849 nan 8.190 nan 0.000 0.429 367 M N 5.692 125.334 119.600 0.069 0.000 2.072 367 M HA 0.604 5.086 4.480 0.003 0.000 0.331 367 M C -1.054 175.275 176.300 0.048 0.000 1.004 367 M CA -0.454 54.881 55.300 0.057 0.000 0.952 367 M CB 1.457 34.091 32.600 0.057 0.000 1.511 367 M HN 0.468 nan 8.290 nan 0.000 0.422 368 V N 3.666 123.600 119.914 0.033 0.000 2.740 368 V HA 0.263 4.385 4.120 0.003 0.000 0.303 368 V C 0.225 176.335 176.094 0.027 0.000 1.054 368 V CA 0.131 62.451 62.300 0.032 0.000 1.106 368 V CB 1.325 33.157 31.823 0.015 0.000 0.957 368 V HN 0.919 nan 8.190 nan 0.000 0.486 369 S N 2.439 118.174 115.700 0.058 0.000 2.570 369 S HA 0.583 5.055 4.470 0.003 0.000 0.286 369 S C -0.532 174.169 174.600 0.168 0.000 1.099 369 S CA -0.821 57.439 58.200 0.099 0.000 0.913 369 S CB 1.207 64.490 63.200 0.137 0.000 1.085 369 S HN 0.973 nan 8.310 nan 0.000 0.480 370 H N 1.470 120.543 119.070 0.004 0.000 2.497 370 H HA 0.761 5.318 4.556 0.003 0.000 0.331 370 H C -0.211 175.127 175.328 0.017 0.000 1.457 370 H CA -1.240 54.808 56.048 0.000 0.000 1.459 370 H CB 0.522 30.273 29.762 -0.020 0.000 1.728 370 H HN 0.291 nan 8.280 nan 0.000 0.691 371 R N -0.459 119.976 120.500 -0.110 0.000 2.892 371 R HA 0.231 4.573 4.340 0.003 0.000 0.265 371 R C 0.967 177.061 176.300 -0.345 0.000 1.025 371 R CA -0.871 55.117 56.100 -0.187 0.000 0.982 371 R CB 1.602 31.861 30.300 -0.069 0.000 1.185 371 R HN 0.758 nan 8.270 nan 0.000 0.484 372 S N 0.245 115.799 115.700 -0.244 0.000 2.374 372 S HA -0.106 4.366 4.470 0.003 0.000 0.227 372 S C 1.063 175.559 174.600 -0.174 0.000 1.037 372 S CA 1.758 59.816 58.200 -0.237 0.000 1.024 372 S CB -0.100 62.978 63.200 -0.203 0.000 0.861 372 S HN 0.714 nan 8.310 nan 0.000 0.456 373 G N 2.224 110.951 108.800 -0.122 0.000 2.504 373 G HA2 0.472 4.434 3.960 0.003 0.000 0.326 373 G HA3 0.472 4.434 3.960 0.003 0.000 0.326 373 G C -0.361 174.500 174.900 -0.065 0.000 1.073 373 G CA -0.379 44.672 45.100 -0.082 0.000 1.030 373 G HN 0.040 nan 8.290 nan 0.000 0.448 374 E N 0.471 120.641 120.200 -0.050 0.000 2.285 374 E HA 0.661 5.013 4.350 0.003 0.000 0.254 374 E C 0.529 177.123 176.600 -0.011 0.000 1.011 374 E CA -0.324 56.065 56.400 -0.019 0.000 0.873 374 E CB 1.997 31.704 29.700 0.012 0.000 1.229 374 E HN 0.560 nan 8.360 nan 0.000 0.422 375 T N -2.882 111.672 114.554 0.001 0.000 2.742 375 T HA 0.228 4.580 4.350 0.003 0.000 0.282 375 T C 0.719 175.427 174.700 0.014 0.000 1.025 375 T CA -0.687 61.414 62.100 0.002 0.000 1.020 375 T CB 0.944 69.810 68.868 -0.003 0.000 1.317 375 T HN 0.396 nan 8.240 nan 0.000 0.538 376 E N 0.268 120.478 120.200 0.015 0.000 2.516 376 E HA -0.054 4.298 4.350 0.003 0.000 0.199 376 E C 0.145 176.763 176.600 0.029 0.000 1.069 376 E CA 0.015 56.428 56.400 0.022 0.000 0.876 376 E CB -0.294 29.419 29.700 0.022 0.000 0.843 376 E HN 0.728 nan 8.360 nan 0.000 0.530 377 D N 2.073 122.493 120.400 0.033 0.000 2.443 377 D HA -0.036 4.606 4.640 0.003 0.000 0.239 377 D C 0.390 176.728 176.300 0.064 0.000 1.136 377 D CA 0.849 54.882 54.000 0.055 0.000 0.879 377 D CB 1.093 41.926 40.800 0.054 0.000 1.195 377 D HN 0.138 nan 8.370 nan 0.000 0.443 378 T N 0.939 115.543 114.554 0.083 0.000 3.132 378 T HA 0.028 4.379 4.350 0.003 0.000 0.274 378 T C 1.582 176.334 174.700 0.085 0.000 1.011 378 T CA -0.565 61.568 62.100 0.056 0.000 0.899 378 T CB -0.457 68.426 68.868 0.025 0.000 1.089 378 T HN 0.384 nan 8.240 nan 0.000 0.543 379 F N 3.440 123.390 119.950 -0.000 0.000 2.087 379 F HA -0.150 4.379 4.527 0.003 0.000 0.299 379 F C 1.872 177.670 175.800 -0.004 0.000 1.100 379 F CA 2.151 60.155 58.000 0.007 0.000 1.226 379 F CB -0.300 38.706 39.000 0.010 0.000 0.983 379 F HN 0.364 nan 8.300 nan 0.000 0.479 380 I N -1.251 119.434 120.570 0.192 0.000 2.657 380 I HA -0.140 4.032 4.170 0.003 0.000 0.261 380 I C 2.232 178.304 176.117 -0.075 0.000 1.212 380 I CA 1.261 62.604 61.300 0.073 0.000 1.453 380 I CB -1.233 36.816 38.000 0.082 0.000 1.092 380 I HN 0.150 nan 8.210 nan 0.000 0.452 381 A N 1.981 124.737 122.820 -0.106 0.000 1.855 381 A HA -0.202 4.119 4.320 0.003 0.000 0.215 381 A C 1.820 179.297 177.584 -0.177 0.000 1.191 381 A CA 2.188 54.133 52.037 -0.153 0.000 0.613 381 A CB -0.917 18.000 19.000 -0.138 0.000 0.829 381 A HN 0.487 nan 8.150 nan 0.000 0.442 382 D N -0.609 119.674 120.400 -0.194 0.000 2.178 382 D HA -0.105 4.537 4.640 0.003 0.000 0.201 382 D C 1.769 177.939 176.300 -0.216 0.000 0.980 382 D CA 1.042 54.941 54.000 -0.169 0.000 0.842 382 D CB -0.159 40.523 40.800 -0.198 0.000 0.948 382 D HN 0.339 nan 8.370 nan 0.000 0.472 383 L N 0.298 121.324 121.223 -0.328 0.000 1.994 383 L HA -0.110 4.232 4.340 0.003 0.000 0.208 383 L C 2.151 178.963 176.870 -0.097 0.000 1.071 383 L CA 1.331 56.039 54.840 -0.220 0.000 0.745 383 L CB -0.613 41.380 42.059 -0.110 0.000 0.892 383 L HN 0.020 nan 8.230 nan 0.000 0.431 384 V N -1.247 118.614 119.914 -0.089 0.000 2.594 384 V HA -0.203 3.918 4.120 0.003 0.000 0.253 384 V C 2.288 178.338 176.094 -0.074 0.000 1.069 384 V CA 1.784 64.046 62.300 -0.064 0.000 1.082 384 V CB 0.032 31.815 31.823 -0.067 0.000 0.680 384 V HN 0.359 nan 8.190 nan 0.000 0.469 385 V N 0.478 120.329 119.914 -0.104 0.000 2.346 385 V HA -0.004 4.117 4.120 0.003 0.000 0.244 385 V C 2.710 178.782 176.094 -0.037 0.000 1.037 385 V CA 1.858 64.095 62.300 -0.106 0.000 1.029 385 V CB -1.214 30.487 31.823 -0.202 0.000 0.663 385 V HN 0.594 nan 8.190 nan 0.000 0.454 386 G N -0.278 108.517 108.800 -0.009 0.000 2.432 386 G HA2 -0.164 3.798 3.960 0.003 0.000 0.219 386 G HA3 -0.164 3.798 3.960 0.003 0.000 0.219 386 G C 1.477 176.370 174.900 -0.011 0.000 1.135 386 G CA 0.625 45.732 45.100 0.012 0.000 0.767 386 G HN 0.482 nan 8.290 nan 0.000 0.550 387 L N -0.340 120.871 121.223 -0.021 0.000 2.509 387 L HA 0.149 4.491 4.340 0.003 0.000 0.222 387 L C 1.066 177.930 176.870 -0.009 0.000 1.123 387 L CA -0.428 54.405 54.840 -0.012 0.000 0.856 387 L CB -0.097 41.959 42.059 -0.005 0.000 0.985 387 L HN 0.185 nan 8.230 nan 0.000 0.456 388 C N 0.911 120.202 119.300 -0.015 0.000 4.235 388 C HA -0.188 4.274 4.460 0.003 0.000 0.301 388 C C 2.277 177.262 174.990 -0.010 0.000 1.409 388 C CA 0.878 59.887 59.018 -0.016 0.000 2.024 388 C CB -2.860 24.874 27.740 -0.009 0.000 1.286 388 C HN 0.731 nan 8.230 nan 0.000 0.746 389 T N -2.486 112.065 114.554 -0.005 0.000 2.995 389 T HA 0.272 4.624 4.350 0.003 0.000 0.269 389 T C 1.857 176.564 174.700 0.012 0.000 1.091 389 T CA 2.098 64.204 62.100 0.010 0.000 1.128 389 T CB -0.077 68.804 68.868 0.022 0.000 0.891 389 T HN 2.304 nan 8.240 nan 0.000 0.492 390 G N 1.228 110.029 108.800 0.000 0.000 2.179 390 G HA2 -0.234 3.727 3.960 0.003 0.000 0.260 390 G HA3 -0.234 3.727 3.960 0.003 0.000 0.260 390 G C -0.088 174.840 174.900 0.048 0.000 0.977 390 G CA 0.409 45.510 45.100 0.002 0.000 0.641 390 G HN 1.111 nan 8.290 nan 0.000 0.533 391 Q N -1.186 118.649 119.800 0.057 0.000 2.386 391 Q HA 0.793 5.135 4.340 0.003 0.000 0.274 391 Q C -1.151 174.869 176.000 0.032 0.000 1.011 391 Q CA -1.082 54.762 55.803 0.069 0.000 0.867 391 Q CB 2.241 31.082 28.738 0.172 0.000 1.409 391 Q HN 0.814 nan 8.270 nan 0.000 0.395 392 I N 1.172 121.746 120.570 0.006 0.000 2.827 392 I HA 0.553 4.724 4.170 0.003 0.000 0.298 392 I C -2.084 173.992 176.117 -0.068 0.000 1.235 392 I CA -0.766 60.520 61.300 -0.022 0.000 1.021 392 I CB 2.515 40.499 38.000 -0.027 0.000 1.259 392 I HN 0.818 nan 8.210 nan 0.000 0.427 393 K N 3.512 123.845 120.400 -0.112 0.000 2.545 393 K HA 0.479 4.801 4.320 0.003 0.000 0.252 393 K C -1.019 175.303 176.600 -0.463 0.000 0.948 393 K CA -0.574 55.598 56.287 -0.192 0.000 0.827 393 K CB 1.905 34.337 32.500 -0.114 0.000 1.128 393 K HN 0.466 nan 8.250 nan 0.000 0.429 394 T N 1.941 116.172 114.554 -0.539 0.000 3.672 394 T HA 0.426 4.777 4.350 0.003 0.000 0.296 394 T C -0.003 174.400 174.700 -0.495 0.000 0.979 394 T CA 0.426 62.000 62.100 -0.878 0.000 1.013 394 T CB -0.328 68.191 68.868 -0.581 0.000 1.184 394 T HN 1.174 nan 8.240 nan 0.000 0.477 395 G N 1.032 109.668 108.800 -0.273 0.000 2.525 395 G HA2 0.375 4.337 3.960 0.003 0.000 0.685 395 G HA3 0.375 4.337 3.960 0.003 0.000 0.685 395 G C -0.148 174.973 174.900 0.368 0.000 1.290 395 G CA -0.406 44.825 45.100 0.218 0.000 0.915 395 G HN 0.853 nan 8.290 nan 0.000 0.548 396 A N 0.380 123.323 122.820 0.206 0.000 2.296 396 A HA 0.810 5.131 4.320 0.003 0.000 0.264 396 A C -1.307 176.224 177.584 -0.089 0.000 1.097 396 A CA -0.475 51.573 52.037 0.018 0.000 0.811 396 A CB 0.450 19.337 19.000 -0.188 0.000 1.072 396 A HN 0.836 nan 8.150 nan 0.000 0.495 397 P HA 0.234 nan 4.420 nan 0.000 0.220 397 P C -0.730 176.269 177.300 -0.503 0.000 1.778 397 P CA 0.189 62.988 63.100 -0.501 0.000 0.912 397 P CB -0.571 30.619 31.700 -0.849 0.000 1.861 398 C N 1.996 121.093 119.300 -0.338 0.000 2.811 398 C HA 0.597 5.059 4.460 0.003 0.000 0.352 398 C C -0.993 173.955 174.990 -0.070 0.000 1.098 398 C CA -0.228 58.651 59.018 -0.232 0.000 1.295 398 C CB 0.392 27.917 27.740 -0.357 0.000 1.758 398 C HN 0.561 nan 8.230 nan 0.000 0.488 399 R N 4.152 124.644 120.500 -0.012 0.000 1.144 399 R HA -0.088 4.254 4.340 0.003 0.000 0.425 399 R C 0.632 176.953 176.300 0.034 0.000 1.320 399 R CA 0.596 56.706 56.100 0.016 0.000 0.888 399 R CB -1.342 28.966 30.300 0.014 0.000 2.911 399 R HN 0.907 nan 8.270 nan 0.000 0.510 400 S N 1.701 117.423 115.700 0.036 0.000 2.500 400 S HA -0.149 4.323 4.470 0.003 0.000 0.239 400 S C 1.620 176.243 174.600 0.038 0.000 0.989 400 S CA 1.283 59.509 58.200 0.043 0.000 0.951 400 S CB -0.072 63.151 63.200 0.039 0.000 0.759 400 S HN 0.703 nan 8.310 nan 0.000 0.523 401 E N 1.290 121.510 120.200 0.033 0.000 2.418 401 E HA -0.094 4.258 4.350 0.003 0.000 0.197 401 E C 1.374 177.990 176.600 0.027 0.000 1.026 401 E CA 0.498 56.914 56.400 0.028 0.000 0.862 401 E CB 0.009 29.723 29.700 0.024 0.000 0.799 401 E HN 0.350 nan 8.360 nan 0.000 0.518 402 R N 0.227 120.753 120.500 0.042 0.000 2.072 402 R HA 0.183 4.524 4.340 0.003 0.000 0.214 402 R C 2.418 178.724 176.300 0.009 0.000 1.168 402 R CA 0.036 56.150 56.100 0.023 0.000 1.020 402 R CB -0.854 29.529 30.300 0.139 0.000 0.914 402 R HN 0.147 nan 8.270 nan 0.000 0.449 403 L N 1.682 122.989 121.223 0.140 0.000 2.187 403 L HA -0.052 4.290 4.340 0.003 0.000 0.213 403 L C 2.401 179.341 176.870 0.116 0.000 1.100 403 L CA 1.768 56.732 54.840 0.207 0.000 0.765 403 L CB -1.604 40.539 42.059 0.140 0.000 0.904 403 L HN 0.156 nan 8.230 nan 0.000 0.437 404 A N -0.255 122.593 122.820 0.047 0.000 1.908 404 A HA -0.248 4.074 4.320 0.003 0.000 0.218 404 A C 2.376 179.961 177.584 0.001 0.000 1.181 404 A CA 1.803 53.859 52.037 0.030 0.000 0.627 404 A CB -0.313 18.699 19.000 0.020 0.000 0.818 404 A HN 0.249 nan 8.150 nan 0.000 0.445 405 K N -0.986 119.364 120.400 -0.084 0.000 2.025 405 K HA -0.064 4.258 4.320 0.003 0.000 0.207 405 K C 1.727 178.268 176.600 -0.098 0.000 1.049 405 K CA 1.607 57.797 56.287 -0.162 0.000 0.933 405 K CB -0.669 31.627 32.500 -0.339 0.000 0.714 405 K HN 0.567 nan 8.250 nan 0.000 0.438 406 Y N 1.584 121.947 120.300 0.104 0.000 2.181 406 Y HA -0.173 4.379 4.550 0.003 0.000 0.288 406 Y C 1.890 177.913 175.900 0.204 0.000 1.146 406 Y CA 1.071 59.305 58.100 0.224 0.000 1.164 406 Y CB -0.658 37.961 38.460 0.265 0.000 0.982 406 Y HN 0.147 nan 8.280 nan 0.000 0.515 407 N N -0.041 118.817 118.700 0.264 0.000 2.142 407 N HA -0.179 4.563 4.740 0.003 0.000 0.186 407 N C 1.895 177.467 175.510 0.103 0.000 1.023 407 N CA 1.322 54.475 53.050 0.171 0.000 0.852 407 N CB -0.530 38.027 38.487 0.117 0.000 0.998 407 N HN 0.368 nan 8.380 nan 0.000 0.424 408 Q N 1.107 120.939 119.800 0.053 0.000 2.124 408 Q HA 0.031 4.373 4.340 0.003 0.000 0.202 408 Q C 1.976 177.937 176.000 -0.064 0.000 0.977 408 Q CA 1.120 56.923 55.803 0.000 0.000 0.850 408 Q CB -0.381 28.346 28.738 -0.018 0.000 0.901 408 Q HN 0.374 nan 8.270 nan 0.000 0.429 409 L N -0.663 120.485 121.223 -0.125 0.000 2.131 409 L HA -0.144 4.198 4.340 0.003 0.000 0.210 409 L C 2.463 179.176 176.870 -0.261 0.000 1.092 409 L CA 1.093 55.698 54.840 -0.391 0.000 0.759 409 L CB -0.350 41.164 42.059 -0.909 0.000 0.903 409 L HN 0.364 nan 8.230 nan 0.000 0.435 410 M N -0.971 118.657 119.600 0.048 0.000 2.132 410 M HA -0.178 4.304 4.480 0.003 0.000 0.263 410 M C 2.433 178.757 176.300 0.041 0.000 1.065 410 M CA 1.633 57.026 55.300 0.155 0.000 1.122 410 M CB -0.373 32.349 32.600 0.204 0.000 1.365 410 M HN 0.168 nan 8.290 nan 0.000 0.411 411 R N 0.195 120.706 120.500 0.019 0.000 2.096 411 R HA -0.111 4.231 4.340 0.003 0.000 0.235 411 R C 2.059 178.346 176.300 -0.021 0.000 1.127 411 R CA 1.046 57.153 56.100 0.013 0.000 0.968 411 R CB -0.399 29.917 30.300 0.026 0.000 0.861 411 R HN 0.293 nan 8.270 nan 0.000 0.440 412 I N 1.258 121.770 120.570 -0.097 0.000 2.179 412 I HA -0.231 3.941 4.170 0.003 0.000 0.242 412 I C 2.446 178.427 176.117 -0.227 0.000 1.088 412 I CA 1.365 62.525 61.300 -0.233 0.000 1.357 412 I CB -1.161 36.581 38.000 -0.430 0.000 1.051 412 I HN 0.260 nan 8.210 nan 0.000 0.409 413 E N 0.906 121.010 120.200 -0.160 0.000 2.058 413 E HA -0.290 4.062 4.350 0.003 0.000 0.194 413 E C 2.184 178.764 176.600 -0.033 0.000 0.997 413 E CA 1.685 58.037 56.400 -0.080 0.000 0.801 413 E CB -0.103 29.604 29.700 0.011 0.000 0.746 413 E HN 0.514 nan 8.360 nan 0.000 0.450 414 E N 0.148 120.342 120.200 -0.011 0.000 2.077 414 E HA -0.279 4.073 4.350 0.003 0.000 0.193 414 E C 1.994 178.603 176.600 0.015 0.000 0.989 414 E CA 1.487 57.893 56.400 0.010 0.000 0.800 414 E CB -0.057 29.656 29.700 0.020 0.000 0.746 414 E HN 0.153 nan 8.360 nan 0.000 0.452 415 E N 0.599 120.809 120.200 0.017 0.000 2.153 415 E HA -0.120 4.232 4.350 0.003 0.000 0.194 415 E C 2.024 178.663 176.600 0.065 0.000 0.988 415 E CA 0.860 57.297 56.400 0.061 0.000 0.811 415 E CB -0.204 29.574 29.700 0.130 0.000 0.746 415 E HN 0.357 nan 8.360 nan 0.000 0.466 416 L N -0.705 120.527 121.223 0.015 0.000 2.376 416 L HA 0.057 4.399 4.340 0.003 0.000 0.219 416 L C 1.685 178.573 176.870 0.029 0.000 1.133 416 L CA 0.335 55.188 54.840 0.022 0.000 0.816 416 L CB -0.890 41.143 42.059 -0.044 0.000 0.933 416 L HN 0.400 nan 8.230 nan 0.000 0.449 417 G N 0.776 109.590 108.800 0.024 0.000 2.622 417 G HA2 -0.412 3.550 3.960 0.003 0.000 0.307 417 G HA3 -0.412 3.550 3.960 0.003 0.000 0.307 417 G C 0.577 175.491 174.900 0.024 0.000 1.226 417 G CA 0.515 45.630 45.100 0.025 0.000 0.997 417 G HN 0.313 nan 8.290 nan 0.000 0.551 418 D N 1.246 121.662 120.400 0.026 0.000 2.219 418 D HA -0.014 4.628 4.640 0.003 0.000 0.205 418 D C 2.268 178.586 176.300 0.029 0.000 0.970 418 D CA 1.419 55.435 54.000 0.027 0.000 0.851 418 D CB -0.198 40.617 40.800 0.025 0.000 0.943 418 D HN 0.751 nan 8.370 nan 0.000 0.488 419 E N 0.957 121.175 120.200 0.030 0.000 2.347 419 E HA 0.063 4.415 4.350 0.003 0.000 0.196 419 E C 0.841 177.459 176.600 0.029 0.000 1.008 419 E CA -0.054 56.364 56.400 0.031 0.000 0.852 419 E CB 0.148 29.870 29.700 0.036 0.000 0.783 419 E HN 0.115 nan 8.360 nan 0.000 0.505 420 A N 2.168 125.003 122.820 0.025 0.000 2.546 420 A HA 0.064 4.386 4.320 0.003 0.000 0.243 420 A C 0.086 177.702 177.584 0.053 0.000 1.063 420 A CA 0.510 52.561 52.037 0.024 0.000 0.757 420 A CB 0.179 19.191 19.000 0.019 0.000 0.991 420 A HN 0.089 nan 8.150 nan 0.000 0.503 421 R N 1.074 121.615 120.500 0.068 0.000 2.621 421 R HA 0.411 4.753 4.340 0.003 0.000 0.284 421 R C -1.696 174.708 176.300 0.173 0.000 0.998 421 R CA -0.579 55.582 56.100 0.102 0.000 0.895 421 R CB 1.967 32.304 30.300 0.061 0.000 1.195 421 R HN 0.669 nan 8.270 nan 0.000 0.450 422 F N 1.576 121.546 119.950 0.033 0.000 2.420 422 F HA 0.380 4.909 4.527 0.003 0.000 0.342 422 F C 0.928 176.756 175.800 0.047 0.000 1.113 422 F CA -0.616 57.414 58.000 0.050 0.000 1.059 422 F CB 1.534 40.562 39.000 0.046 0.000 1.128 422 F HN 0.749 nan 8.300 nan 0.000 0.475 423 A N 4.899 127.372 122.820 -0.578 0.000 1.908 423 A HA 0.182 4.504 4.320 0.003 0.000 0.218 423 A C 1.988 179.277 177.584 -0.491 0.000 1.181 423 A CA 1.624 53.400 52.037 -0.434 0.000 0.627 423 A CB -1.588 17.229 19.000 -0.305 0.000 0.818 423 A HN 1.679 nan 8.150 nan 0.000 0.445 424 G N -0.955 107.193 108.800 -1.088 0.000 2.651 424 G HA2 -0.410 3.552 3.960 0.003 0.000 0.315 424 G HA3 -0.410 3.552 3.960 0.003 0.000 0.315 424 G C 0.762 175.539 174.900 -0.206 0.000 1.258 424 G CA 0.710 45.487 45.100 -0.539 0.000 1.002 424 G HN 0.644 nan 8.290 nan 0.000 0.551 425 H N 1.692 120.803 119.070 0.068 0.000 2.545 425 H HA 0.022 4.580 4.556 0.003 0.000 0.282 425 H C 1.708 177.120 175.328 0.139 0.000 1.020 425 H CA 1.230 57.372 56.048 0.156 0.000 1.243 425 H CB -0.004 29.819 29.762 0.101 0.000 1.377 425 H HN 0.300 nan 8.280 nan 0.000 0.581 426 N N 1.057 119.835 118.700 0.130 0.000 2.376 426 N HA -0.014 4.728 4.740 0.003 0.000 0.249 426 N C 1.071 176.546 175.510 -0.058 0.000 1.140 426 N CA -0.161 52.889 53.050 -0.001 0.000 0.870 426 N CB -0.096 38.385 38.487 -0.010 0.000 1.124 426 N HN 0.318 nan 8.380 nan 0.000 0.505 427 F N 0.617 120.499 119.950 -0.113 0.000 2.250 427 F HA -0.008 4.520 4.527 0.003 0.000 0.301 427 F C 1.961 177.720 175.800 -0.068 0.000 1.077 427 F CA 0.790 58.714 58.000 -0.126 0.000 1.348 427 F CB -0.335 38.583 39.000 -0.137 0.000 1.040 427 F HN -0.109 nan 8.300 nan 0.000 0.509 428 R N 0.925 120.893 120.500 -0.888 0.000 2.115 428 R HA -0.015 4.327 4.340 0.003 0.000 0.226 428 R C 0.040 176.184 176.300 -0.260 0.000 1.100 428 R CA 1.240 56.973 56.100 -0.612 0.000 0.980 428 R CB -0.480 29.392 30.300 -0.713 0.000 0.875 428 R HN 0.480 nan 8.270 nan 0.000 0.445 429 N N -0.413 118.164 118.700 -0.204 0.000 2.726 429 N HA 0.087 4.829 4.740 0.003 0.000 0.253 429 N C -2.504 172.964 175.510 -0.070 0.000 1.530 429 N CA -1.476 51.513 53.050 -0.102 0.000 0.772 429 N CB 1.187 39.622 38.487 -0.086 0.000 1.220 429 N HN -0.095 nan 8.380 nan 0.000 0.508 430 P HA -0.018 nan 4.420 nan 0.000 0.239 430 P C 0.583 177.869 177.300 -0.024 0.000 1.184 430 P CA 0.397 63.473 63.100 -0.040 0.000 0.760 430 P CB 0.209 31.885 31.700 -0.039 0.000 0.884 431 S N 0.344 116.031 115.700 -0.022 0.000 2.440 431 S HA -0.109 4.363 4.470 0.003 0.000 0.238 431 S C 2.036 176.630 174.600 -0.010 0.000 1.010 431 S CA 1.442 59.635 58.200 -0.013 0.000 0.972 431 S CB -1.312 61.882 63.200 -0.011 0.000 0.774 431 S HN 0.260 nan 8.310 nan 0.000 0.501 432 V N -0.396 119.510 119.914 -0.013 0.000 2.591 432 V HA 0.166 4.287 4.120 0.003 0.000 0.249 432 V C 1.087 177.181 176.094 -0.000 0.000 1.053 432 V CA 0.450 62.746 62.300 -0.007 0.000 1.068 432 V CB -0.953 30.865 31.823 -0.009 0.000 0.689 432 V HN 0.316 nan 8.190 nan 0.000 0.462 433 L N 0.000 121.222 121.223 -0.001 0.000 2.949 433 L HA 0.000 4.342 4.340 0.003 0.000 0.249 433 L CA 0.000 54.844 54.840 0.007 0.000 0.813 433 L CB 0.000 42.062 42.059 0.004 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502