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 2iir_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRVLVINSGS SSIKYQLIEM EGEKVLCKGI AERIGIEGSR LVHRVGDEKH DATA SEQUENCE VIERELPDHE EALKLILNTL VDEKLGVIKD LKEIDAVGHR VVHGGERFKE DATA SEQUENCE SVLVDEEVLK AIEEVSPLAP LHNPANLMGI KAAMKLLPGV PNVAVFDTAF DATA SEQUENCE HQTIPQKAYL YAIPYEYYEK YKIRRYGFHG TSHRYVSKRA AEILGKKLEE DATA SEQUENCE LKIITCHIGN GASVAAVKYG KCVDTSMGFT PLEGLVMGTR SGDLDPAIPF DATA SEQUENCE FIMEKEGISP QEMYDILNKK SGVYGLSKGF SSDMRDIEEA ALKGDEWCKL DATA SEQUENCE VLEIYDYRIA KYIGAYAAAM NGVDAIVFTA GVGENSPITR EDVCSYLEFL DATA SEQUENCE GVKLDKQKNE ETIRGKEGII STPDSRVKVL VVPTNEELMI ARDTKEIVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 2.633 123.127 120.500 -0.009 0.000 2.320 2 R HA 0.651 4.991 4.340 0.001 0.000 0.319 2 R C -1.243 175.046 176.300 -0.018 0.000 0.969 2 R CA -0.583 55.511 56.100 -0.010 0.000 0.857 2 R CB 1.917 32.212 30.300 -0.008 0.000 1.160 2 R HN 0.413 nan 8.270 nan 0.000 0.491 3 V N 4.678 124.578 119.914 -0.022 0.000 2.427 3 V HA 0.278 4.399 4.120 0.001 0.000 0.286 3 V C -0.321 175.750 176.094 -0.038 0.000 1.034 3 V CA -0.875 61.403 62.300 -0.036 0.000 0.893 3 V CB 1.562 33.359 31.823 -0.043 0.000 0.982 3 V HN 0.498 nan 8.190 nan 0.000 0.452 4 L N 6.776 127.966 121.223 -0.055 0.000 2.257 4 L HA 0.568 4.908 4.340 0.001 0.000 0.290 4 L C -0.348 176.463 176.870 -0.099 0.000 1.044 4 L CA 0.290 55.097 54.840 -0.055 0.000 0.810 4 L CB 1.349 43.366 42.059 -0.070 0.000 1.193 4 L HN 0.449 nan 8.230 nan 0.000 0.425 5 V N 7.180 127.056 119.914 -0.063 0.000 2.370 5 V HA 0.446 4.567 4.120 0.001 0.000 0.279 5 V C 0.277 176.330 176.094 -0.069 0.000 1.029 5 V CA -0.311 61.931 62.300 -0.097 0.000 0.870 5 V CB 1.202 32.981 31.823 -0.073 0.000 0.984 5 V HN 0.651 nan 8.190 nan 0.000 0.451 6 I N 4.536 125.019 120.570 -0.144 0.000 2.530 6 I HA 0.461 4.632 4.170 0.001 0.000 0.297 6 I C -0.079 176.033 176.117 -0.008 0.000 1.011 6 I CA -0.368 60.895 61.300 -0.061 0.000 1.107 6 I CB 1.926 39.856 38.000 -0.117 0.000 1.285 6 I HN 0.675 nan 8.210 nan 0.000 0.436 7 N N 4.137 122.866 118.700 0.048 0.000 2.609 7 N HA 0.249 4.990 4.740 0.001 0.000 0.268 7 N C -1.382 174.184 175.510 0.092 0.000 1.106 7 N CA -0.361 52.723 53.050 0.056 0.000 0.823 7 N CB 1.035 39.541 38.487 0.031 0.000 1.263 7 N HN 0.582 nan 8.380 nan 0.000 0.533 8 S N 1.430 117.193 115.700 0.105 0.000 2.420 8 S HA 0.570 5.040 4.470 0.001 0.000 0.313 8 S C 0.619 175.285 174.600 0.109 0.000 1.079 8 S CA -0.770 57.508 58.200 0.130 0.000 1.104 8 S CB 1.574 64.840 63.200 0.109 0.000 0.969 8 S HN 0.505 nan 8.310 nan 0.000 0.471 9 G N 1.358 110.247 108.800 0.149 0.000 2.531 9 G HA2 0.446 4.407 3.960 0.001 0.000 0.313 9 G HA3 0.446 4.407 3.960 0.001 0.000 0.313 9 G C 0.914 175.927 174.900 0.188 0.000 1.238 9 G CA -0.409 44.774 45.100 0.138 0.000 0.994 9 G HN 0.816 nan 8.290 nan 0.000 0.493 10 S N -1.254 114.510 115.700 0.106 0.000 2.419 10 S HA -0.123 4.348 4.470 0.001 0.000 0.235 10 S C 1.966 176.656 174.600 0.149 0.000 1.019 10 S CA 1.868 60.140 58.200 0.120 0.000 0.982 10 S CB -0.074 63.132 63.200 0.011 0.000 0.789 10 S HN 0.416 nan 8.310 nan 0.000 0.490 11 S N 0.363 116.116 115.700 0.088 0.000 2.526 11 S HA 0.398 4.869 4.470 0.001 0.000 0.220 11 S C 0.241 174.830 174.600 -0.018 0.000 1.017 11 S CA 0.093 58.302 58.200 0.016 0.000 0.930 11 S CB 0.163 63.368 63.200 0.009 0.000 0.856 11 S HN 0.812 nan 8.310 nan 0.000 0.497 12 S N 0.170 115.896 115.700 0.044 0.000 2.547 12 S HA 0.651 5.122 4.470 0.001 0.000 0.270 12 S C -1.265 173.404 174.600 0.116 0.000 1.150 12 S CA -0.896 57.324 58.200 0.034 0.000 0.850 12 S CB 1.056 64.278 63.200 0.038 0.000 1.118 12 S HN 0.186 nan 8.310 nan 0.000 0.461 13 I N 1.922 122.558 120.570 0.111 0.000 2.404 13 I HA 0.504 4.674 4.170 0.001 0.000 0.293 13 I C -0.305 175.900 176.117 0.147 0.000 0.992 13 I CA -0.695 60.702 61.300 0.161 0.000 1.149 13 I CB 1.964 40.073 38.000 0.182 0.000 1.315 13 I HN 0.798 nan 8.210 nan 0.000 0.446 14 K N 6.288 126.758 120.400 0.118 0.000 2.345 14 K HA 0.611 4.932 4.320 0.001 0.000 0.255 14 K C -1.524 175.119 176.600 0.072 0.000 0.934 14 K CA -0.802 55.517 56.287 0.052 0.000 0.801 14 K CB 1.847 34.332 32.500 -0.024 0.000 1.137 14 K HN 0.562 nan 8.250 nan 0.000 0.424 15 Y N -0.846 119.453 120.300 -0.003 0.000 2.524 15 Y HA 0.513 5.063 4.550 -0.000 0.000 0.344 15 Y C -1.024 174.868 175.900 -0.013 0.000 1.012 15 Y CA -1.122 56.965 58.100 -0.021 0.000 1.068 15 Y CB 1.968 40.410 38.460 -0.030 0.000 1.249 15 Y HN 0.576 nan 8.280 nan 0.000 0.468 16 Q N 2.315 122.184 119.800 0.116 0.000 2.372 16 Q HA 0.492 4.832 4.340 0.001 0.000 0.273 16 Q C -2.020 174.048 176.000 0.115 0.000 1.078 16 Q CA -1.192 54.657 55.803 0.076 0.000 0.806 16 Q CB 3.339 32.069 28.738 -0.012 0.000 1.332 16 Q HN 0.790 nan 8.270 nan 0.000 0.435 17 L N 3.639 124.935 121.223 0.121 0.000 2.301 17 L HA 0.498 4.839 4.340 0.001 0.000 0.278 17 L C -1.403 175.489 176.870 0.037 0.000 1.022 17 L CA -0.025 54.859 54.840 0.073 0.000 0.854 17 L CB 0.676 42.788 42.059 0.088 0.000 1.226 17 L HN 0.536 nan 8.230 nan 0.000 0.429 18 I N 3.568 124.144 120.570 0.009 0.000 2.412 18 I HA 0.352 4.523 4.170 0.001 0.000 0.296 18 I C 0.232 176.347 176.117 -0.004 0.000 0.987 18 I CA -0.583 60.715 61.300 -0.002 0.000 1.180 18 I CB 1.628 39.616 38.000 -0.020 0.000 1.340 18 I HN 0.444 nan 8.210 nan 0.000 0.455 19 E N 6.637 126.837 120.200 -0.001 0.000 1.993 19 E HA 0.155 4.506 4.350 0.001 0.000 0.271 19 E C 0.707 177.305 176.600 -0.003 0.000 1.008 19 E CA -0.421 55.978 56.400 -0.001 0.000 0.814 19 E CB 0.839 30.541 29.700 0.003 0.000 1.098 19 E HN 0.572 nan 8.360 nan 0.000 0.407 20 M N 2.142 121.738 119.600 -0.006 0.000 2.103 20 M HA -0.252 4.229 4.480 0.001 0.000 0.255 20 M C 1.424 177.724 176.300 -0.001 0.000 1.074 20 M CA 1.833 57.129 55.300 -0.006 0.000 1.090 20 M CB -0.774 31.823 32.600 -0.007 0.000 1.325 20 M HN 0.480 nan 8.290 nan 0.000 0.403 21 E N -0.647 119.554 120.200 0.001 0.000 2.058 21 E HA -0.139 4.211 4.350 0.001 0.000 0.194 21 E C 2.027 178.630 176.600 0.004 0.000 0.997 21 E CA 1.421 57.822 56.400 0.003 0.000 0.801 21 E CB -0.367 29.334 29.700 0.003 0.000 0.746 21 E HN 0.647 nan 8.360 nan 0.000 0.450 22 G N -0.041 108.761 108.800 0.003 0.000 2.939 22 G HA2 -0.081 3.879 3.960 0.001 0.000 0.210 22 G HA3 -0.081 3.879 3.960 0.001 0.000 0.210 22 G C 0.060 174.963 174.900 0.004 0.000 1.160 22 G CA -0.202 44.901 45.100 0.005 0.000 0.770 22 G HN 0.172 nan 8.290 nan 0.000 0.543 23 E N -0.483 119.718 120.200 0.002 0.000 2.360 23 E HA -0.184 4.166 4.350 0.001 0.000 0.238 23 E C -0.231 176.367 176.600 -0.003 0.000 1.186 23 E CA 0.563 56.962 56.400 -0.002 0.000 0.719 23 E CB -0.847 28.855 29.700 0.003 0.000 1.236 23 E HN 0.481 nan 8.360 nan 0.000 0.386 24 K N 0.037 120.436 120.400 -0.001 0.000 2.138 24 K HA 0.429 4.750 4.320 0.001 0.000 0.263 24 K C -0.162 176.438 176.600 0.000 0.000 0.965 24 K CA -0.704 55.583 56.287 -0.000 0.000 0.868 24 K CB 2.027 34.529 32.500 0.003 0.000 1.083 24 K HN -0.134 nan 8.250 nan 0.000 0.443 25 V N 5.358 125.271 119.914 -0.001 0.000 2.405 25 V HA -0.033 4.088 4.120 0.001 0.000 0.264 25 V C 0.985 177.089 176.094 0.017 0.000 1.048 25 V CA 0.013 62.316 62.300 0.004 0.000 0.966 25 V CB 0.640 32.459 31.823 -0.007 0.000 1.015 25 V HN 0.682 nan 8.190 nan 0.000 0.477 26 L N 5.461 126.704 121.223 0.032 0.000 2.109 26 L HA 0.081 4.422 4.340 0.001 0.000 0.207 26 L C 0.944 177.853 176.870 0.066 0.000 1.086 26 L CA 1.235 56.101 54.840 0.043 0.000 0.760 26 L CB -0.479 41.607 42.059 0.046 0.000 0.910 26 L HN 0.958 nan 8.230 nan 0.000 0.437 27 C N -2.373 116.987 119.300 0.099 0.000 3.303 27 C HA 0.636 5.096 4.460 0.001 0.000 0.340 27 C C -0.752 174.331 174.990 0.154 0.000 1.274 27 C CA -1.384 57.721 59.018 0.146 0.000 1.234 27 C CB 1.374 29.296 27.740 0.304 0.000 1.532 27 C HN 0.467 nan 8.230 nan 0.000 0.483 28 K N 2.141 122.591 120.400 0.083 0.000 2.495 28 K HA 0.988 5.309 4.320 0.001 0.000 0.268 28 K C -0.265 176.121 176.600 -0.357 0.000 1.008 28 K CA 0.005 56.205 56.287 -0.146 0.000 0.882 28 K CB 1.812 34.220 32.500 -0.153 0.000 1.443 28 K HN 2.328 nan 8.250 nan 0.000 0.447 29 G N 0.170 108.392 108.800 -0.964 0.000 2.341 29 G HA2 0.456 4.417 3.960 0.001 0.000 0.299 29 G HA3 0.456 4.417 3.960 0.001 0.000 0.299 29 G C -2.060 172.449 174.900 -0.651 0.000 1.274 29 G CA -0.703 43.975 45.100 -0.704 0.000 0.853 29 G HN 0.738 nan 8.290 nan 0.000 0.493 30 I N -0.249 120.206 120.570 -0.191 0.000 2.692 30 I HA 0.671 4.842 4.170 0.001 0.000 0.293 30 I C -0.533 175.648 176.117 0.108 0.000 1.200 30 I CA -1.093 60.197 61.300 -0.017 0.000 1.036 30 I CB 1.958 39.939 38.000 -0.032 0.000 1.258 30 I HN 1.005 nan 8.210 nan 0.000 0.421 31 A N 6.662 129.564 122.820 0.137 0.000 2.260 31 A HA 0.566 4.886 4.320 0.001 0.000 0.312 31 A C -0.446 177.158 177.584 0.033 0.000 1.321 31 A CA -0.312 51.776 52.037 0.085 0.000 0.928 31 A CB 0.353 19.397 19.000 0.073 0.000 1.158 31 A HN 0.796 nan 8.150 nan 0.000 0.542 32 E N 0.918 121.129 120.200 0.018 0.000 2.227 32 E HA 0.522 4.872 4.350 0.001 0.000 0.268 32 E C -0.294 176.296 176.600 -0.017 0.000 0.990 32 E CA -0.887 55.514 56.400 0.002 0.000 0.856 32 E CB 0.887 30.591 29.700 0.007 0.000 1.159 32 E HN 0.627 nan 8.360 nan 0.000 0.401 33 R N 0.823 121.309 120.500 -0.023 0.000 3.422 33 R HA -0.202 4.138 4.340 0.001 0.000 0.267 33 R C -0.433 175.837 176.300 -0.050 0.000 1.074 33 R CA 0.138 56.221 56.100 -0.029 0.000 0.718 33 R CB -2.062 28.227 30.300 -0.018 0.000 1.157 33 R HN 0.517 nan 8.270 nan 0.000 0.440 34 I N 0.453 120.970 120.570 -0.087 0.000 2.668 34 I HA -0.002 4.168 4.170 0.001 0.000 0.285 34 I C 1.770 177.826 176.117 -0.102 0.000 1.168 34 I CA 1.619 62.837 61.300 -0.137 0.000 1.424 34 I CB 0.643 38.462 38.000 -0.303 0.000 1.377 34 I HN 0.585 nan 8.210 nan 0.000 0.560 35 G N 5.837 114.593 108.800 -0.074 0.000 2.336 35 G HA2 -0.255 3.705 3.960 0.001 0.000 0.233 35 G HA3 -0.255 3.705 3.960 0.001 0.000 0.233 35 G C 0.319 175.202 174.900 -0.028 0.000 1.053 35 G CA -0.179 44.895 45.100 -0.043 0.000 0.625 35 G HN 0.515 nan 8.290 nan 0.000 0.511 36 I N 1.267 121.820 120.570 -0.029 0.000 2.970 36 I HA 0.479 4.650 4.170 0.001 0.000 0.310 36 I C 0.870 176.976 176.117 -0.018 0.000 1.010 36 I CA -0.787 60.501 61.300 -0.020 0.000 1.228 36 I CB 1.005 38.994 38.000 -0.018 0.000 1.433 36 I HN 0.245 nan 8.210 nan 0.000 0.573 37 E N 1.400 121.592 120.200 -0.013 0.000 2.383 37 E HA 0.254 4.605 4.350 0.001 0.000 0.264 37 E C 0.592 177.186 176.600 -0.009 0.000 1.050 37 E CA 0.555 56.949 56.400 -0.010 0.000 0.896 37 E CB 0.643 30.338 29.700 -0.008 0.000 0.982 37 E HN 0.808 nan 8.360 nan 0.000 0.424 38 G N 3.067 111.862 108.800 -0.008 0.000 2.323 38 G HA2 -0.299 3.662 3.960 0.001 0.000 0.292 38 G HA3 -0.299 3.662 3.960 0.001 0.000 0.292 38 G C 0.009 174.905 174.900 -0.006 0.000 1.040 38 G CA 0.461 45.558 45.100 -0.005 0.000 0.942 38 G HN 0.639 nan 8.290 nan 0.000 0.506 39 S N -0.756 114.937 115.700 -0.011 0.000 2.573 39 S HA 0.704 5.175 4.470 0.001 0.000 0.277 39 S C 0.455 175.053 174.600 -0.004 0.000 1.346 39 S CA 0.479 58.671 58.200 -0.014 0.000 1.034 39 S CB 1.577 64.761 63.200 -0.027 0.000 0.879 39 S HN 1.468 nan 8.310 nan 0.000 0.528 40 R N 0.113 120.614 120.500 0.003 0.000 2.716 40 R HA 0.700 5.041 4.340 0.001 0.000 0.271 40 R C -2.047 174.273 176.300 0.033 0.000 1.028 40 R CA -1.166 54.944 56.100 0.017 0.000 0.883 40 R CB 0.802 31.114 30.300 0.021 0.000 1.250 40 R HN 0.552 nan 8.270 nan 0.000 0.465 41 L N 1.249 122.504 121.223 0.053 0.000 2.325 41 L HA 0.561 4.901 4.340 0.001 0.000 0.281 41 L C -1.383 175.557 176.870 0.117 0.000 1.004 41 L CA -0.658 54.237 54.840 0.091 0.000 0.823 41 L CB 2.171 44.283 42.059 0.088 0.000 1.236 41 L HN 0.529 nan 8.230 nan 0.000 0.415 42 V N 5.522 125.507 119.914 0.118 0.000 2.350 42 V HA 0.337 4.457 4.120 0.001 0.000 0.276 42 V C -0.438 175.768 176.094 0.187 0.000 1.028 42 V CA -0.374 61.996 62.300 0.117 0.000 0.860 42 V CB 0.827 32.679 31.823 0.049 0.000 0.990 42 V HN 0.802 nan 8.190 nan 0.000 0.453 43 H N 6.173 125.309 119.070 0.110 0.000 2.589 43 H HA 0.584 5.139 4.556 -0.001 0.000 0.335 43 H C -0.487 174.918 175.328 0.130 0.000 1.019 43 H CA -1.024 55.119 56.048 0.159 0.000 1.213 43 H CB 1.079 30.978 29.762 0.228 0.000 1.472 43 H HN 0.562 nan 8.280 nan 0.000 0.508 44 R N 4.024 124.513 120.500 -0.019 0.000 2.295 44 R HA 0.349 4.690 4.340 0.001 0.000 0.324 44 R C -1.063 175.128 176.300 -0.180 0.000 0.968 44 R CA -0.767 55.259 56.100 -0.122 0.000 0.837 44 R CB 2.132 32.390 30.300 -0.070 0.000 1.133 44 R HN 0.251 nan 8.270 nan 0.000 0.450 45 V N 3.840 123.647 119.914 -0.178 0.000 2.276 45 V HA 0.416 4.536 4.120 0.001 0.000 0.268 45 V C 0.936 177.001 176.094 -0.048 0.000 1.032 45 V CA 0.097 62.336 62.300 -0.101 0.000 0.810 45 V CB 0.389 32.152 31.823 -0.100 0.000 1.060 45 V HN 1.118 nan 8.190 nan 0.000 0.446 46 G N 4.527 113.304 108.800 -0.038 0.000 2.565 46 G HA2 -0.320 3.640 3.960 0.001 0.000 0.295 46 G HA3 -0.320 3.640 3.960 0.001 0.000 0.295 46 G C 0.536 175.409 174.900 -0.045 0.000 1.165 46 G CA 0.746 45.828 45.100 -0.031 0.000 0.977 46 G HN 0.534 nan 8.290 nan 0.000 0.546 47 D N 2.099 122.473 120.400 -0.043 0.000 2.224 47 D HA 0.152 4.793 4.640 0.001 0.000 0.205 47 D C 1.314 177.562 176.300 -0.088 0.000 0.965 47 D CA 1.244 55.212 54.000 -0.054 0.000 0.852 47 D CB -0.061 40.714 40.800 -0.042 0.000 0.947 47 D HN 0.675 nan 8.370 nan 0.000 0.494 48 E N 0.693 120.828 120.200 -0.107 0.000 2.331 48 E HA 0.227 4.577 4.350 0.001 0.000 0.272 48 E C 0.065 176.494 176.600 -0.285 0.000 1.036 48 E CA -0.209 56.059 56.400 -0.220 0.000 0.864 48 E CB 1.357 30.945 29.700 -0.186 0.000 1.035 48 E HN -0.117 nan 8.360 nan 0.000 0.408 49 K N 3.297 123.473 120.400 -0.373 0.000 2.483 49 K HA 0.191 4.511 4.320 0.001 0.000 0.256 49 K C -1.241 175.149 176.600 -0.349 0.000 0.961 49 K CA -0.548 55.580 56.287 -0.265 0.000 0.873 49 K CB 0.622 33.037 32.500 -0.141 0.000 1.107 49 K HN 0.541 nan 8.250 nan 0.000 0.432 50 H N 2.473 121.536 119.070 -0.011 0.000 2.459 50 H HA 0.274 4.831 4.556 0.001 0.000 0.332 50 H C -0.702 174.663 175.328 0.062 0.000 1.094 50 H CA -0.775 55.290 56.048 0.029 0.000 1.224 50 H CB 1.935 31.726 29.762 0.048 0.000 1.449 50 H HN 0.192 nan 8.280 nan 0.000 0.484 51 V N 5.877 125.877 119.914 0.144 0.000 2.347 51 V HA 0.229 4.350 4.120 0.001 0.000 0.280 51 V C 0.337 176.489 176.094 0.097 0.000 1.021 51 V CA -0.468 61.892 62.300 0.100 0.000 0.847 51 V CB 1.025 32.880 31.823 0.053 0.000 0.990 51 V HN 0.558 nan 8.190 nan 0.000 0.444 52 I N 4.969 125.592 120.570 0.089 0.000 2.355 52 I HA 0.412 4.582 4.170 0.001 0.000 0.288 52 I C 0.116 176.256 176.117 0.039 0.000 0.999 52 I CA -0.618 60.718 61.300 0.060 0.000 1.163 52 I CB 1.465 39.497 38.000 0.053 0.000 1.316 52 I HN 0.500 nan 8.210 nan 0.000 0.454 53 E N 7.388 127.605 120.200 0.028 0.000 2.289 53 E HA 0.485 4.836 4.350 0.001 0.000 0.278 53 E C -0.454 176.151 176.600 0.009 0.000 1.032 53 E CA -0.271 56.139 56.400 0.017 0.000 0.854 53 E CB 2.216 31.924 29.700 0.014 0.000 1.046 53 E HN 0.507 nan 8.360 nan 0.000 0.409 54 R N 1.934 122.437 120.500 0.004 0.000 2.728 54 R HA 0.068 4.409 4.340 0.001 0.000 0.259 54 R C -1.202 175.094 176.300 -0.008 0.000 1.057 54 R CA -0.500 55.598 56.100 -0.003 0.000 0.908 54 R CB 1.284 31.581 30.300 -0.005 0.000 1.259 54 R HN 0.454 nan 8.270 nan 0.000 0.472 55 E N 3.111 123.305 120.200 -0.010 0.000 2.415 55 E HA 0.101 4.452 4.350 0.001 0.000 0.260 55 E C -0.679 175.909 176.600 -0.020 0.000 1.016 55 E CA 0.393 56.784 56.400 -0.014 0.000 0.924 55 E CB 0.604 30.296 29.700 -0.012 0.000 0.961 55 E HN 0.249 nan 8.360 nan 0.000 0.459 56 L N 6.769 127.975 121.223 -0.028 0.000 2.417 56 L HA 0.251 4.592 4.340 0.001 0.000 0.259 56 L C -1.680 175.161 176.870 -0.049 0.000 1.023 56 L CA -1.586 53.230 54.840 -0.040 0.000 0.901 56 L CB 1.385 43.413 42.059 -0.051 0.000 1.227 56 L HN 0.423 nan 8.230 nan 0.000 0.454 57 P HA -0.071 nan 4.420 nan 0.000 0.222 57 P C -0.287 176.992 177.300 -0.036 0.000 1.153 57 P CA 1.095 64.177 63.100 -0.029 0.000 0.798 57 P CB 0.223 31.914 31.700 -0.015 0.000 0.796 58 D N -2.879 117.497 120.400 -0.040 0.000 2.752 58 D HA 0.063 4.704 4.640 0.001 0.000 0.313 58 D C 0.665 176.928 176.300 -0.061 0.000 1.225 58 D CA -0.757 53.227 54.000 -0.026 0.000 0.976 58 D CB -0.115 40.717 40.800 0.052 0.000 1.443 58 D HN -0.171 nan 8.370 nan 0.000 0.515 59 H N -0.622 118.449 119.070 0.001 0.000 2.423 59 H HA 0.018 4.574 4.556 0.000 0.000 0.297 59 H C 1.641 176.969 175.328 0.000 0.000 1.075 59 H CA 1.932 57.983 56.048 0.005 0.000 1.342 59 H CB 0.274 30.041 29.762 0.009 0.000 1.395 59 H HN 0.596 nan 8.280 nan 0.000 0.530 60 E N 0.696 120.963 120.200 0.112 0.000 2.017 60 E HA -0.204 4.146 4.350 0.001 0.000 0.193 60 E C 1.669 178.281 176.600 0.019 0.000 0.997 60 E CA 1.090 57.521 56.400 0.053 0.000 0.804 60 E CB 0.193 29.914 29.700 0.034 0.000 0.757 60 E HN 0.334 nan 8.360 nan 0.000 0.448 61 E N 0.151 120.355 120.200 0.007 0.000 2.209 61 E HA -0.166 4.185 4.350 0.001 0.000 0.196 61 E C 1.709 178.295 176.600 -0.022 0.000 0.993 61 E CA 0.976 57.369 56.400 -0.011 0.000 0.819 61 E CB -0.271 29.421 29.700 -0.014 0.000 0.745 61 E HN 0.395 nan 8.360 nan 0.000 0.477 62 A N 0.675 123.481 122.820 -0.024 0.000 1.872 62 A HA -0.107 4.214 4.320 0.001 0.000 0.214 62 A C 2.202 179.769 177.584 -0.029 0.000 1.187 62 A CA 1.024 53.042 52.037 -0.032 0.000 0.614 62 A CB -0.541 18.426 19.000 -0.055 0.000 0.826 62 A HN 0.264 nan 8.150 nan 0.000 0.442 63 L N -0.000 121.218 121.223 -0.008 0.000 2.093 63 L HA -0.092 4.248 4.340 0.001 0.000 0.208 63 L C 2.213 179.041 176.870 -0.071 0.000 1.085 63 L CA 2.417 57.237 54.840 -0.032 0.000 0.755 63 L CB -0.610 41.455 42.059 0.010 0.000 0.904 63 L HN 0.457 nan 8.230 nan 0.000 0.435 64 K N -0.815 119.556 120.400 -0.048 0.000 2.001 64 K HA -0.267 4.054 4.320 0.001 0.000 0.214 64 K C 2.130 178.682 176.600 -0.080 0.000 1.050 64 K CA 2.192 58.445 56.287 -0.056 0.000 0.934 64 K CB -0.503 31.976 32.500 -0.036 0.000 0.718 64 K HN 0.295 nan 8.250 nan 0.000 0.443 65 L N 1.389 122.568 121.223 -0.073 0.000 2.081 65 L HA -0.170 4.170 4.340 0.001 0.000 0.212 65 L C 1.902 178.686 176.870 -0.143 0.000 1.080 65 L CA 1.597 56.387 54.840 -0.083 0.000 0.754 65 L CB -0.274 41.752 42.059 -0.055 0.000 0.893 65 L HN 0.302 nan 8.230 nan 0.000 0.433 66 I N -1.261 119.192 120.570 -0.194 0.000 2.142 66 I HA -0.338 3.833 4.170 0.001 0.000 0.240 66 I C 2.376 178.272 176.117 -0.368 0.000 1.078 66 I CA 1.488 62.559 61.300 -0.382 0.000 1.343 66 I CB -0.418 37.276 38.000 -0.512 0.000 1.046 66 I HN 0.229 nan 8.210 nan 0.000 0.405 67 L N 0.440 121.512 121.223 -0.251 0.000 2.012 67 L HA -0.241 4.100 4.340 0.001 0.000 0.210 67 L C 2.416 179.194 176.870 -0.153 0.000 1.073 67 L CA 1.316 56.042 54.840 -0.191 0.000 0.748 67 L CB -0.882 41.102 42.059 -0.126 0.000 0.891 67 L HN 0.344 nan 8.230 nan 0.000 0.431 68 N N -0.149 118.475 118.700 -0.127 0.000 2.094 68 N HA -0.188 4.553 4.740 0.001 0.000 0.191 68 N C 1.861 177.309 175.510 -0.103 0.000 1.023 68 N CA 2.282 55.275 53.050 -0.095 0.000 0.857 68 N CB -0.468 37.974 38.487 -0.076 0.000 1.013 68 N HN 0.494 nan 8.380 nan 0.000 0.426 69 T N -1.182 113.283 114.554 -0.149 0.000 3.067 69 T HA 0.154 4.504 4.350 0.001 0.000 0.261 69 T C 2.067 176.673 174.700 -0.156 0.000 1.110 69 T CA 0.097 62.109 62.100 -0.147 0.000 1.113 69 T CB -0.266 68.503 68.868 -0.164 0.000 0.917 69 T HN 0.078 nan 8.240 nan 0.000 0.499 70 L N 0.452 121.555 121.223 -0.200 0.000 2.265 70 L HA 0.018 4.359 4.340 0.001 0.000 0.215 70 L C 2.409 179.253 176.870 -0.043 0.000 1.117 70 L CA 0.733 55.503 54.840 -0.117 0.000 0.782 70 L CB -0.242 41.727 42.059 -0.148 0.000 0.914 70 L HN 0.244 nan 8.230 nan 0.000 0.441 71 V N -1.856 118.026 119.914 -0.054 0.000 3.212 71 V HA -0.019 4.102 4.120 0.001 0.000 0.244 71 V C 0.475 176.553 176.094 -0.026 0.000 1.151 71 V CA -0.054 62.225 62.300 -0.035 0.000 1.119 71 V CB 0.170 31.968 31.823 -0.041 0.000 0.838 71 V HN 0.337 nan 8.190 nan 0.000 0.470 72 D N 2.029 122.409 120.400 -0.033 0.000 2.581 72 D HA -0.144 4.497 4.640 0.001 0.000 0.238 72 D C 1.214 177.502 176.300 -0.020 0.000 1.145 72 D CA 0.423 54.407 54.000 -0.028 0.000 0.866 72 D CB 0.515 41.294 40.800 -0.035 0.000 1.151 72 D HN 0.657 nan 8.370 nan 0.000 0.500 73 E N 2.738 122.926 120.200 -0.019 0.000 2.365 73 E HA -0.002 4.349 4.350 0.001 0.000 0.188 73 E C 0.775 177.363 176.600 -0.020 0.000 1.102 73 E CA 0.013 56.404 56.400 -0.014 0.000 0.927 73 E CB 0.271 29.965 29.700 -0.011 0.000 1.073 73 E HN 0.423 nan 8.360 nan 0.000 0.467 74 K N 0.329 120.709 120.400 -0.034 0.000 2.286 74 K HA 0.190 4.511 4.320 0.001 0.000 0.203 74 K C 1.356 177.900 176.600 -0.093 0.000 1.078 74 K CA 0.262 56.518 56.287 -0.052 0.000 0.957 74 K CB 0.431 32.896 32.500 -0.058 0.000 1.018 74 K HN 0.141 nan 8.250 nan 0.000 0.484 75 L N 0.241 121.396 121.223 -0.114 0.000 2.728 75 L HA 0.300 4.640 4.340 0.001 0.000 0.238 75 L C 0.951 177.858 176.870 0.061 0.000 1.143 75 L CA -0.622 54.123 54.840 -0.157 0.000 0.937 75 L CB 0.839 42.759 42.059 -0.233 0.000 1.225 75 L HN 0.011 nan 8.230 nan 0.000 0.507 76 G N -0.432 108.394 108.800 0.043 0.000 2.543 76 G HA2 0.438 4.398 3.960 0.001 0.000 0.290 76 G HA3 0.438 4.398 3.960 0.001 0.000 0.290 76 G C 0.285 175.228 174.900 0.072 0.000 1.310 76 G CA -0.178 44.966 45.100 0.074 0.000 1.025 76 G HN -0.159 nan 8.290 nan 0.000 0.502 77 V N -0.540 119.411 119.914 0.061 0.000 3.363 77 V HA 0.242 4.363 4.120 0.001 0.000 0.270 77 V C -0.111 176.000 176.094 0.029 0.000 1.667 77 V CA 0.237 62.570 62.300 0.054 0.000 1.034 77 V CB -0.154 31.723 31.823 0.090 0.000 0.857 77 V HN 0.641 nan 8.190 nan 0.000 0.410 78 I N -3.442 117.137 120.570 0.016 0.000 2.686 78 I HA 0.520 4.691 4.170 0.001 0.000 0.295 78 I C 0.816 176.930 176.117 -0.004 0.000 1.114 78 I CA -0.730 60.573 61.300 0.004 0.000 1.038 78 I CB 2.069 40.067 38.000 -0.003 0.000 1.238 78 I HN -0.217 nan 8.210 nan 0.000 0.420 79 K N 1.828 122.226 120.400 -0.004 0.000 2.002 79 K HA -0.046 4.274 4.320 0.001 0.000 0.209 79 K C -0.216 176.377 176.600 -0.012 0.000 1.048 79 K CA 1.558 57.841 56.287 -0.007 0.000 0.930 79 K CB -0.185 32.311 32.500 -0.005 0.000 0.714 79 K HN 0.673 nan 8.250 nan 0.000 0.438 80 D N -0.935 119.457 120.400 -0.013 0.000 2.442 80 D HA 0.227 4.867 4.640 0.001 0.000 0.254 80 D C 0.814 177.101 176.300 -0.022 0.000 1.069 80 D CA -0.451 53.539 54.000 -0.016 0.000 1.017 80 D CB 1.235 42.027 40.800 -0.013 0.000 1.172 80 D HN -0.163 nan 8.370 nan 0.000 0.561 81 L N 0.345 121.553 121.223 -0.025 0.000 2.509 81 L HA 0.107 4.448 4.340 0.001 0.000 0.222 81 L C 1.968 178.824 176.870 -0.024 0.000 1.123 81 L CA 0.437 55.259 54.840 -0.030 0.000 0.856 81 L CB -0.018 42.021 42.059 -0.034 0.000 0.985 81 L HN 0.298 nan 8.230 nan 0.000 0.456 82 K N 0.213 120.602 120.400 -0.018 0.000 2.360 82 K HA -0.146 4.174 4.320 0.001 0.000 0.201 82 K C 1.717 178.309 176.600 -0.013 0.000 1.046 82 K CA 0.743 57.021 56.287 -0.014 0.000 0.945 82 K CB 0.251 32.745 32.500 -0.011 0.000 0.750 82 K HN 0.274 nan 8.250 nan 0.000 0.464 83 E N 0.466 120.657 120.200 -0.014 0.000 2.150 83 E HA -0.117 4.233 4.350 0.001 0.000 0.193 83 E C 0.452 177.044 176.600 -0.014 0.000 0.985 83 E CA 0.630 57.023 56.400 -0.012 0.000 0.814 83 E CB -0.043 29.651 29.700 -0.011 0.000 0.752 83 E HN 0.349 nan 8.360 nan 0.000 0.466 84 I N 3.207 123.766 120.570 -0.020 0.000 2.576 84 I HA -0.082 4.088 4.170 0.001 0.000 0.288 84 I C 1.167 177.272 176.117 -0.019 0.000 1.126 84 I CA 0.118 61.404 61.300 -0.023 0.000 1.362 84 I CB 0.314 38.294 38.000 -0.033 0.000 1.419 84 I HN -0.149 nan 8.210 nan 0.000 0.533 85 D N 5.516 125.906 120.400 -0.017 0.000 2.249 85 D HA 0.148 4.788 4.640 0.001 0.000 0.205 85 D C 0.614 176.905 176.300 -0.014 0.000 0.962 85 D CA 0.681 54.674 54.000 -0.013 0.000 0.860 85 D CB 0.621 41.415 40.800 -0.010 0.000 0.955 85 D HN 0.643 nan 8.370 nan 0.000 0.505 86 A N -0.342 122.465 122.820 -0.022 0.000 2.601 86 A HA 0.530 4.851 4.320 0.001 0.000 0.291 86 A C -1.588 175.969 177.584 -0.046 0.000 1.075 86 A CA -0.557 51.465 52.037 -0.025 0.000 0.671 86 A CB 1.514 20.501 19.000 -0.021 0.000 1.277 86 A HN -0.125 nan 8.150 nan 0.000 0.417 87 V N 0.492 120.373 119.914 -0.055 0.000 2.531 87 V HA 0.714 4.835 4.120 0.001 0.000 0.301 87 V C 0.496 176.474 176.094 -0.193 0.000 1.034 87 V CA 0.022 62.242 62.300 -0.133 0.000 0.865 87 V CB 1.788 33.537 31.823 -0.122 0.000 0.995 87 V HN 1.482 nan 8.190 nan 0.000 0.424 88 G N 2.833 111.472 108.800 -0.268 0.000 2.422 88 G HA2 0.619 4.580 3.960 0.001 0.000 0.317 88 G HA3 0.619 4.580 3.960 0.001 0.000 0.317 88 G C -0.769 173.914 174.900 -0.361 0.000 1.210 88 G CA -0.368 44.595 45.100 -0.229 0.000 0.930 88 G HN 0.684 nan 8.290 nan 0.000 0.468 89 H N 1.530 120.526 119.070 -0.123 0.000 2.457 89 H HA 0.324 4.881 4.556 0.002 0.000 0.335 89 H C -0.228 174.994 175.328 -0.177 0.000 1.115 89 H CA -0.546 55.423 56.048 -0.132 0.000 1.219 89 H CB 2.416 32.090 29.762 -0.147 0.000 1.471 89 H HN 0.446 nan 8.280 nan 0.000 0.491 90 R N 2.809 123.298 120.500 -0.019 0.000 2.216 90 R HA 0.292 4.632 4.340 0.001 0.000 0.332 90 R C -1.255 175.010 176.300 -0.059 0.000 1.056 90 R CA -0.438 55.626 56.100 -0.060 0.000 0.901 90 R CB 0.172 30.458 30.300 -0.023 0.000 1.039 90 R HN 0.279 nan 8.270 nan 0.000 0.456 91 V N 6.397 126.222 119.914 -0.149 0.000 2.357 91 V HA 0.091 4.211 4.120 0.001 0.000 0.284 91 V C 1.295 177.430 176.094 0.069 0.000 1.018 91 V CA -0.519 61.731 62.300 -0.082 0.000 0.841 91 V CB 1.533 33.213 31.823 -0.238 0.000 0.991 91 V HN 0.726 nan 8.190 nan 0.000 0.437 92 V N 3.357 123.342 119.914 0.118 0.000 2.233 92 V HA -0.160 3.961 4.120 0.001 0.000 0.247 92 V C 0.984 177.242 176.094 0.274 0.000 1.050 92 V CA 1.723 64.114 62.300 0.151 0.000 1.010 92 V CB -0.378 31.469 31.823 0.040 0.000 0.637 92 V HN 0.842 nan 8.190 nan 0.000 0.444 93 H N -0.884 118.322 119.070 0.227 0.000 2.511 93 H HA 0.462 5.019 4.556 0.001 0.000 0.328 93 H C 0.689 176.111 175.328 0.156 0.000 1.044 93 H CA 0.315 56.469 56.048 0.177 0.000 1.212 93 H CB 1.632 31.451 29.762 0.095 0.000 1.428 93 H HN 0.178 nan 8.280 nan 0.000 0.483 94 G N 2.329 111.278 108.800 0.249 0.000 2.939 94 G HA2 0.302 4.263 3.960 0.001 0.000 0.216 94 G HA3 0.302 4.263 3.960 0.001 0.000 0.216 94 G C 0.790 175.704 174.900 0.023 0.000 1.125 94 G CA 0.408 45.472 45.100 -0.061 0.000 0.766 94 G HN 1.014 nan 8.290 nan 0.000 0.541 95 G N 0.702 109.569 108.800 0.112 0.000 2.601 95 G HA2 -0.297 3.663 3.960 0.001 0.000 0.252 95 G HA3 -0.297 3.663 3.960 0.001 0.000 0.252 95 G C 0.617 175.513 174.900 -0.006 0.000 1.294 95 G CA 0.362 45.400 45.100 -0.103 0.000 0.912 95 G HN 0.286 nan 8.290 nan 0.000 0.574 96 E N 0.142 120.370 120.200 0.046 0.000 2.299 96 E HA 0.016 4.367 4.350 0.001 0.000 0.193 96 E C 2.770 179.312 176.600 -0.096 0.000 0.998 96 E CA 0.638 57.059 56.400 0.034 0.000 0.851 96 E CB 0.063 29.805 29.700 0.070 0.000 0.795 96 E HN 0.471 nan 8.360 nan 0.000 0.492 97 R N 0.243 120.611 120.500 -0.221 0.000 2.070 97 R HA -0.068 4.272 4.340 0.001 0.000 0.232 97 R C 0.292 176.321 176.300 -0.451 0.000 1.138 97 R CA 0.918 56.759 56.100 -0.433 0.000 0.936 97 R CB -0.210 29.609 30.300 -0.802 0.000 0.839 97 R HN -0.014 nan 8.270 nan 0.000 0.429 98 F N 2.051 121.826 119.950 -0.292 0.000 2.404 98 F HA 0.161 4.689 4.527 0.002 0.000 0.359 98 F C 1.158 176.833 175.800 -0.209 0.000 1.134 98 F CA -0.147 57.627 58.000 -0.375 0.000 1.160 98 F CB 0.982 39.334 39.000 -1.080 0.000 1.186 98 F HN -0.159 nan 8.300 nan 0.000 0.526 99 K N 2.517 122.964 120.400 0.078 0.000 2.314 99 K HA 0.035 4.355 4.320 0.001 0.000 0.198 99 K C 0.325 177.010 176.600 0.141 0.000 1.045 99 K CA 0.579 56.914 56.287 0.080 0.000 0.988 99 K CB 0.327 32.858 32.500 0.052 0.000 0.783 99 K HN 0.742 nan 8.250 nan 0.000 0.484 100 E N -0.205 120.117 120.200 0.203 0.000 2.445 100 E HA 0.280 4.630 4.350 0.001 0.000 0.279 100 E C -1.177 175.599 176.600 0.294 0.000 1.018 100 E CA -0.809 55.721 56.400 0.217 0.000 0.816 100 E CB 0.897 30.689 29.700 0.153 0.000 1.356 100 E HN -0.221 nan 8.360 nan 0.000 0.462 101 S N 0.144 115.973 115.700 0.214 0.000 2.558 101 S HA 0.258 4.729 4.470 0.001 0.000 0.287 101 S C -0.063 174.629 174.600 0.153 0.000 1.321 101 S CA -0.346 57.943 58.200 0.147 0.000 1.048 101 S CB 0.494 63.714 63.200 0.032 0.000 0.844 101 S HN 0.377 nan 8.310 nan 0.000 0.512 102 V N 2.644 122.625 119.914 0.112 0.000 2.925 102 V HA 0.371 4.491 4.120 0.001 0.000 0.311 102 V C -0.414 175.709 176.094 0.049 0.000 1.104 102 V CA -1.056 61.321 62.300 0.127 0.000 0.954 102 V CB 1.863 33.830 31.823 0.240 0.000 1.022 102 V HN 0.754 nan 8.190 nan 0.000 0.427 103 L N 4.400 125.658 121.223 0.059 0.000 2.410 103 L HA 0.378 4.719 4.340 0.001 0.000 0.273 103 L C -0.110 176.786 176.870 0.044 0.000 1.144 103 L CA 0.608 55.472 54.840 0.039 0.000 0.863 103 L CB 0.944 43.028 42.059 0.041 0.000 1.140 103 L HN 0.472 nan 8.230 nan 0.000 0.463 104 V N 6.128 126.054 119.914 0.020 0.000 2.455 104 V HA 0.296 4.417 4.120 0.001 0.000 0.273 104 V C 0.075 176.184 176.094 0.025 0.000 1.045 104 V CA -0.379 61.929 62.300 0.014 0.000 0.976 104 V CB 0.458 32.263 31.823 -0.030 0.000 0.993 104 V HN 0.974 nan 8.190 nan 0.000 0.475 105 D N 3.540 123.966 120.400 0.042 0.000 2.689 105 D HA 0.301 4.942 4.640 0.001 0.000 0.255 105 D C 0.762 177.084 176.300 0.037 0.000 1.113 105 D CA -0.741 53.280 54.000 0.036 0.000 1.115 105 D CB 0.795 41.619 40.800 0.040 0.000 1.334 105 D HN 0.145 nan 8.370 nan 0.000 0.621 106 E N -0.029 120.189 120.200 0.031 0.000 2.085 106 E HA -0.160 4.190 4.350 0.001 0.000 0.194 106 E C 1.629 178.256 176.600 0.045 0.000 0.994 106 E CA 1.122 57.539 56.400 0.029 0.000 0.801 106 E CB -0.089 29.623 29.700 0.020 0.000 0.743 106 E HN 0.472 nan 8.360 nan 0.000 0.453 107 E N 0.500 120.731 120.200 0.052 0.000 2.049 107 E HA -0.154 4.197 4.350 0.001 0.000 0.198 107 E C 2.341 179.008 176.600 0.112 0.000 1.007 107 E CA 0.992 57.431 56.400 0.065 0.000 0.809 107 E CB -0.444 29.292 29.700 0.061 0.000 0.749 107 E HN 0.107 nan 8.360 nan 0.000 0.450 108 V N 1.340 121.344 119.914 0.150 0.000 2.343 108 V HA -0.237 3.883 4.120 0.001 0.000 0.247 108 V C 2.529 178.749 176.094 0.210 0.000 1.051 108 V CA 1.322 63.778 62.300 0.260 0.000 1.036 108 V CB -0.458 31.494 31.823 0.216 0.000 0.654 108 V HN 0.137 nan 8.190 nan 0.000 0.451 109 L N 0.141 121.425 121.223 0.103 0.000 2.046 109 L HA -0.187 4.153 4.340 0.001 0.000 0.208 109 L C 2.454 179.366 176.870 0.071 0.000 1.077 109 L CA 2.154 57.029 54.840 0.058 0.000 0.747 109 L CB -0.687 41.382 42.059 0.017 0.000 0.896 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 K N -1.080 119.362 120.400 0.070 0.000 2.057 110 K HA -0.132 4.188 4.320 0.001 0.000 0.207 110 K C 1.937 178.584 176.600 0.079 0.000 1.049 110 K CA 1.223 57.544 56.287 0.056 0.000 0.931 110 K CB -0.165 32.359 32.500 0.039 0.000 0.714 110 K HN 0.371 nan 8.250 nan 0.000 0.440 111 A N 0.735 123.632 122.820 0.128 0.000 2.067 111 A HA -0.044 4.277 4.320 0.001 0.000 0.219 111 A C 1.939 179.670 177.584 0.246 0.000 1.158 111 A CA 0.941 53.063 52.037 0.142 0.000 0.661 111 A CB -0.377 18.706 19.000 0.140 0.000 0.801 111 A HN 0.319 nan 8.150 nan 0.000 0.452 112 I N -0.757 119.981 120.570 0.280 0.000 2.333 112 I HA -0.179 3.992 4.170 0.001 0.000 0.246 112 I C 2.377 178.573 176.117 0.132 0.000 1.106 112 I CA 1.088 62.543 61.300 0.258 0.000 1.411 112 I CB -0.366 37.742 38.000 0.180 0.000 1.082 112 I HN 0.397 nan 8.210 nan 0.000 0.420 113 E N 0.855 121.104 120.200 0.082 0.000 2.118 113 E HA -0.265 4.085 4.350 0.001 0.000 0.195 113 E C 1.954 178.570 176.600 0.027 0.000 0.992 113 E CA 1.242 57.665 56.400 0.040 0.000 0.804 113 E CB -0.097 29.618 29.700 0.024 0.000 0.741 113 E HN 0.499 nan 8.360 nan 0.000 0.458 114 E N 0.154 120.373 120.200 0.031 0.000 2.204 114 E HA -0.145 4.205 4.350 0.001 0.000 0.195 114 E C 1.915 178.506 176.600 -0.015 0.000 0.990 114 E CA 0.790 57.192 56.400 0.004 0.000 0.821 114 E CB 0.212 29.909 29.700 -0.004 0.000 0.750 114 E HN 0.080 nan 8.360 nan 0.000 0.477 115 V N 0.144 120.057 119.914 -0.002 0.000 3.052 115 V HA -0.104 4.016 4.120 0.001 0.000 0.254 115 V C 2.010 178.046 176.094 -0.097 0.000 1.100 115 V CA 0.824 63.088 62.300 -0.059 0.000 1.112 115 V CB 0.203 32.023 31.823 -0.005 0.000 0.738 115 V HN 0.170 nan 8.190 nan 0.000 0.469 116 S N 0.946 116.629 115.700 -0.027 0.000 2.392 116 S HA -0.158 4.313 4.470 0.001 0.000 0.232 116 S C -0.266 174.302 174.600 -0.053 0.000 1.041 116 S CA 2.094 60.280 58.200 -0.022 0.000 1.026 116 S CB -1.154 62.048 63.200 0.003 0.000 0.845 116 S HN 0.526 nan 8.310 nan 0.000 0.465 117 P HA 0.022 nan 4.420 nan 0.000 0.228 117 P C 0.770 178.022 177.300 -0.080 0.000 1.151 117 P CA 0.742 63.818 63.100 -0.041 0.000 0.770 117 P CB -0.117 31.579 31.700 -0.007 0.000 0.786 118 L N -1.979 119.118 121.223 -0.210 0.000 2.591 118 L HA 0.223 4.563 4.340 0.001 0.000 0.228 118 L C 0.964 177.633 176.870 -0.335 0.000 1.133 118 L CA 0.153 54.755 54.840 -0.397 0.000 0.880 118 L CB -0.154 41.400 42.059 -0.842 0.000 1.033 118 L HN -0.084 nan 8.230 nan 0.000 0.450 119 A N -0.923 121.820 122.820 -0.127 0.000 3.455 119 A HA 0.411 4.731 4.320 0.001 0.000 0.225 119 A C -2.076 175.548 177.584 0.067 0.000 1.052 119 A CA -0.484 51.591 52.037 0.063 0.000 1.005 119 A CB -0.015 19.123 19.000 0.230 0.000 1.318 119 A HN -0.066 nan 8.150 nan 0.000 0.639 120 P HA -0.127 nan 4.420 nan 0.000 0.221 120 P C 1.154 178.430 177.300 -0.039 0.000 1.145 120 P CA 0.937 64.028 63.100 -0.014 0.000 0.795 120 P CB 0.183 31.868 31.700 -0.025 0.000 0.775 121 L N -2.583 118.596 121.223 -0.073 0.000 2.558 121 L HA 0.011 4.351 4.340 0.001 0.000 0.225 121 L C 1.994 178.590 176.870 -0.458 0.000 1.128 121 L CA 0.683 55.370 54.840 -0.255 0.000 0.868 121 L CB -0.388 41.487 42.059 -0.306 0.000 1.006 121 L HN 0.205 nan 8.230 nan 0.000 0.454 122 H N -2.181 116.886 119.070 -0.004 0.000 2.258 122 H HA 0.148 4.705 4.556 0.001 0.000 0.250 122 H C 1.417 176.748 175.328 0.004 0.000 0.908 122 H CA 0.101 56.151 56.048 0.002 0.000 1.096 122 H CB 0.100 29.864 29.762 0.003 0.000 1.422 122 H HN 0.106 nan 8.280 nan 0.000 0.469 123 N N 1.884 120.675 118.700 0.153 0.000 2.037 123 N HA -0.119 4.621 4.740 0.001 0.000 0.196 123 N C -1.120 174.402 175.510 0.019 0.000 1.034 123 N CA 1.565 54.669 53.050 0.090 0.000 0.861 123 N CB -1.339 37.203 38.487 0.091 0.000 1.039 123 N HN 0.246 nan 8.380 nan 0.000 0.427 124 P HA -0.160 nan 4.420 nan 0.000 0.216 124 P C 0.877 178.119 177.300 -0.096 0.000 1.157 124 P CA 2.063 65.138 63.100 -0.042 0.000 0.880 124 P CB -0.140 31.537 31.700 -0.038 0.000 0.791 125 A N -1.168 121.587 122.820 -0.108 0.000 2.067 125 A HA -0.174 4.146 4.320 0.001 0.000 0.219 125 A C 1.992 179.449 177.584 -0.211 0.000 1.158 125 A CA 1.451 53.348 52.037 -0.233 0.000 0.661 125 A CB -1.117 17.800 19.000 -0.137 0.000 0.801 125 A HN 0.142 nan 8.150 nan 0.000 0.452 126 N N 0.488 119.134 118.700 -0.090 0.000 2.080 126 N HA -0.080 4.660 4.740 0.001 0.000 0.189 126 N C 1.655 177.082 175.510 -0.138 0.000 1.036 126 N CA 1.304 54.310 53.050 -0.073 0.000 0.846 126 N CB -0.589 37.883 38.487 -0.024 0.000 1.015 126 N HN 0.474 nan 8.380 nan 0.000 0.423 127 L N 0.872 122.020 121.223 -0.124 0.000 2.042 127 L HA -0.137 4.204 4.340 0.001 0.000 0.210 127 L C 2.432 179.207 176.870 -0.158 0.000 1.076 127 L CA 1.084 55.842 54.840 -0.137 0.000 0.749 127 L CB -0.382 41.627 42.059 -0.082 0.000 0.893 127 L HN 0.165 nan 8.230 nan 0.000 0.432 128 M N -0.775 118.718 119.600 -0.179 0.000 2.106 128 M HA -0.203 4.277 4.480 0.001 0.000 0.259 128 M C 2.269 178.479 176.300 -0.151 0.000 1.068 128 M CA 2.036 57.218 55.300 -0.196 0.000 1.100 128 M CB -0.977 31.393 32.600 -0.382 0.000 1.351 128 M HN 0.415 nan 8.290 nan 0.000 0.404 129 G N 0.313 109.016 108.800 -0.161 0.000 2.402 129 G HA2 -0.124 3.836 3.960 0.001 0.000 0.216 129 G HA3 -0.124 3.836 3.960 0.001 0.000 0.216 129 G C 1.460 176.302 174.900 -0.096 0.000 1.162 129 G CA 0.496 45.577 45.100 -0.032 0.000 0.777 129 G HN 0.385 nan 8.290 nan 0.000 0.539 130 I N 0.485 120.825 120.570 -0.384 0.000 2.113 130 I HA -0.183 3.988 4.170 0.001 0.000 0.238 130 I C 2.824 178.808 176.117 -0.221 0.000 1.070 130 I CA 1.390 62.331 61.300 -0.599 0.000 1.332 130 I CB -0.235 37.421 38.000 -0.574 0.000 1.044 130 I HN 0.106 nan 8.210 nan 0.000 0.402 131 K N 0.909 121.221 120.400 -0.147 0.000 2.103 131 K HA -0.166 4.155 4.320 0.001 0.000 0.207 131 K C 2.240 178.817 176.600 -0.037 0.000 1.048 131 K CA 1.565 57.806 56.287 -0.076 0.000 0.930 131 K CB -0.298 32.166 32.500 -0.061 0.000 0.716 131 K HN 0.343 nan 8.250 nan 0.000 0.444 132 A N 1.485 124.291 122.820 -0.023 0.000 1.930 132 A HA -0.088 4.232 4.320 0.001 0.000 0.217 132 A C 2.357 179.953 177.584 0.020 0.000 1.175 132 A CA 1.765 53.808 52.037 0.010 0.000 0.627 132 A CB -0.538 18.484 19.000 0.037 0.000 0.815 132 A HN 0.335 nan 8.150 nan 0.000 0.443 133 A N -0.422 122.423 122.820 0.043 0.000 1.897 133 A HA -0.039 4.282 4.320 0.001 0.000 0.215 133 A C 2.224 179.833 177.584 0.041 0.000 1.181 133 A CA 1.593 53.674 52.037 0.073 0.000 0.620 133 A CB -0.521 18.603 19.000 0.207 0.000 0.821 133 A HN 0.523 nan 8.150 nan 0.000 0.443 134 M N -0.724 118.888 119.600 0.019 0.000 2.229 134 M HA -0.126 4.354 4.480 0.001 0.000 0.264 134 M C 2.216 178.518 176.300 0.002 0.000 1.063 134 M CA 1.905 57.209 55.300 0.007 0.000 1.114 134 M CB -0.349 32.245 32.600 -0.010 0.000 1.387 134 M HN 0.467 nan 8.290 nan 0.000 0.420 135 K N 1.382 121.782 120.400 -0.001 0.000 2.001 135 K HA -0.089 4.231 4.320 0.001 0.000 0.208 135 K C 1.678 178.276 176.600 -0.003 0.000 1.048 135 K CA 1.216 57.501 56.287 -0.003 0.000 0.932 135 K CB -0.026 32.472 32.500 -0.003 0.000 0.715 135 K HN 0.281 nan 8.250 nan 0.000 0.437 136 L N 0.717 121.938 121.223 -0.003 0.000 2.418 136 L HA 0.070 4.411 4.340 0.001 0.000 0.218 136 L C 0.639 177.503 176.870 -0.011 0.000 1.125 136 L CA 0.260 55.094 54.840 -0.009 0.000 0.835 136 L CB 0.189 42.240 42.059 -0.014 0.000 0.953 136 L HN 0.128 nan 8.230 nan 0.000 0.454 137 L N 1.552 122.772 121.223 -0.005 0.000 2.637 137 L HA 0.338 4.678 4.340 0.001 0.000 0.241 137 L C -2.327 174.543 176.870 -0.001 0.000 1.398 137 L CA -1.688 53.149 54.840 -0.006 0.000 0.895 137 L CB 0.510 42.565 42.059 -0.007 0.000 1.183 137 L HN -0.146 nan 8.230 nan 0.000 0.497 138 P HA 0.076 nan 4.420 nan 0.000 0.265 138 P C 1.043 178.342 177.300 -0.000 0.000 1.193 138 P CA 1.034 64.133 63.100 -0.001 0.000 0.765 138 P CB 1.248 32.947 31.700 -0.003 0.000 0.823 139 G N 1.590 110.392 108.800 0.002 0.000 2.299 139 G HA2 -0.236 3.725 3.960 0.001 0.000 0.237 139 G HA3 -0.236 3.725 3.960 0.001 0.000 0.237 139 G C 0.010 174.912 174.900 0.004 0.000 1.027 139 G CA -0.002 45.100 45.100 0.003 0.000 0.619 139 G HN 0.548 nan 8.290 nan 0.000 0.513 140 V N 4.445 124.361 119.914 0.003 0.000 2.521 140 V HA 0.384 4.505 4.120 0.001 0.000 0.286 140 V C -1.027 175.073 176.094 0.011 0.000 1.034 140 V CA -0.808 61.494 62.300 0.003 0.000 1.045 140 V CB 0.913 32.736 31.823 -0.001 0.000 0.974 140 V HN 0.355 nan 8.190 nan 0.000 0.480 141 P HA 0.174 nan 4.420 nan 0.000 0.268 141 P C -0.871 176.444 177.300 0.025 0.000 1.205 141 P CA -0.247 62.862 63.100 0.015 0.000 0.771 141 P CB 0.633 32.340 31.700 0.011 0.000 0.858 142 N N 0.971 119.695 118.700 0.041 0.000 2.362 142 N HA 0.443 5.184 4.740 0.001 0.000 0.298 142 N C -1.002 174.542 175.510 0.057 0.000 1.048 142 N CA -0.723 52.379 53.050 0.086 0.000 0.858 142 N CB 1.666 40.239 38.487 0.144 0.000 1.218 142 N HN 0.071 nan 8.380 nan 0.000 0.488 143 V N 1.026 120.972 119.914 0.053 0.000 2.495 143 V HA 0.759 4.879 4.120 0.001 0.000 0.298 143 V C -0.320 175.745 176.094 -0.049 0.000 1.031 143 V CA -0.875 61.419 62.300 -0.010 0.000 0.871 143 V CB 1.476 33.282 31.823 -0.029 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.432 144 A N 4.972 127.683 122.820 -0.182 0.000 2.274 144 A HA 0.786 5.106 4.320 0.001 0.000 0.309 144 A C -0.657 176.566 177.584 -0.603 0.000 1.226 144 A CA -0.417 51.352 52.037 -0.447 0.000 0.853 144 A CB 0.952 19.530 19.000 -0.704 0.000 1.146 144 A HN 0.692 nan 8.150 nan 0.000 0.518 145 V N 3.069 122.660 119.914 -0.539 0.000 2.409 145 V HA 0.386 4.506 4.120 0.001 0.000 0.291 145 V C -0.964 174.881 176.094 -0.416 0.000 1.020 145 V CA -0.273 61.800 62.300 -0.378 0.000 0.848 145 V CB 0.793 32.516 31.823 -0.168 0.000 0.990 145 V HN 0.702 nan 8.190 nan 0.000 0.430 146 F N 2.378 122.305 119.950 -0.040 0.000 2.405 146 F HA 0.361 4.889 4.527 0.002 0.000 0.355 146 F C 1.464 177.261 175.800 -0.005 0.000 1.121 146 F CA -0.497 57.488 58.000 -0.025 0.000 1.112 146 F CB 0.919 39.910 39.000 -0.016 0.000 1.126 146 F HN 0.472 nan 8.300 nan 0.000 0.481 147 D N 0.943 121.442 120.400 0.166 0.000 2.239 147 D HA -0.180 4.460 4.640 0.001 0.000 0.202 147 D C 2.186 178.529 176.300 0.072 0.000 0.993 147 D CA 2.059 56.138 54.000 0.132 0.000 0.874 147 D CB 0.014 40.929 40.800 0.191 0.000 0.922 147 D HN 0.631 nan 8.370 nan 0.000 0.464 148 T N -3.127 111.440 114.554 0.021 0.000 3.044 148 T HA 0.383 4.734 4.350 0.001 0.000 0.250 148 T C 1.897 176.590 174.700 -0.011 0.000 1.081 148 T CA 0.535 62.568 62.100 -0.112 0.000 1.040 148 T CB 0.403 69.077 68.868 -0.324 0.000 0.962 148 T HN 0.024 nan 8.240 nan 0.000 0.506 149 A N 1.506 124.369 122.820 0.072 0.000 1.898 149 A HA 0.105 4.426 4.320 0.001 0.000 0.216 149 A C 1.873 179.507 177.584 0.084 0.000 1.181 149 A CA 1.154 53.253 52.037 0.104 0.000 0.620 149 A CB -1.180 17.950 19.000 0.217 0.000 0.819 149 A HN 0.480 nan 8.150 nan 0.000 0.442 150 F N 0.871 120.732 119.950 -0.148 0.000 2.192 150 F HA -0.211 4.317 4.527 0.002 0.000 0.301 150 F C 2.063 177.756 175.800 -0.178 0.000 1.079 150 F CA 1.840 59.725 58.000 -0.192 0.000 1.303 150 F CB -0.323 38.508 39.000 -0.282 0.000 1.024 150 F HN 0.417 nan 8.300 nan 0.000 0.494 151 H N -0.856 118.137 119.070 -0.128 0.000 2.548 151 H HA 0.105 4.662 4.556 0.002 0.000 0.265 151 H C 1.839 177.052 175.328 -0.192 0.000 0.969 151 H CA 0.450 56.346 56.048 -0.254 0.000 1.155 151 H CB -0.175 29.476 29.762 -0.185 0.000 1.394 151 H HN 0.325 nan 8.280 nan 0.000 0.570 152 Q N 0.603 120.381 119.800 -0.036 0.000 2.500 152 Q HA -0.049 4.291 4.340 0.001 0.000 0.213 152 Q C 1.562 177.529 176.000 -0.055 0.000 0.974 152 Q CA 0.959 56.738 55.803 -0.041 0.000 0.918 152 Q CB -0.217 28.514 28.738 -0.013 0.000 0.980 152 Q HN 0.602 nan 8.270 nan 0.000 0.505 153 T N -3.008 111.492 114.554 -0.089 0.000 3.100 153 T HA 0.184 4.534 4.350 0.001 0.000 0.253 153 T C 1.045 175.710 174.700 -0.058 0.000 1.118 153 T CA -0.263 61.793 62.100 -0.074 0.000 1.058 153 T CB 0.041 68.844 68.868 -0.109 0.000 0.953 153 T HN 0.041 nan 8.240 nan 0.000 0.515 154 I N 4.519 125.054 120.570 -0.059 0.000 2.741 154 I HA 0.109 4.279 4.170 0.001 0.000 0.288 154 I C -1.641 174.545 176.117 0.116 0.000 1.192 154 I CA -1.732 59.558 61.300 -0.017 0.000 1.426 154 I CB 0.399 38.386 38.000 -0.021 0.000 1.367 154 I HN 0.123 nan 8.210 nan 0.000 0.563 155 P HA 0.028 nan 4.420 nan 0.000 0.273 155 P C -0.049 177.144 177.300 -0.179 0.000 1.250 155 P CA -0.286 62.809 63.100 -0.009 0.000 0.793 155 P CB 0.659 32.314 31.700 -0.075 0.000 1.011 156 Q N 0.489 120.068 119.800 -0.368 0.000 2.050 156 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 156 Q C 2.043 177.633 176.000 -0.682 0.000 0.980 156 Q CA 1.873 57.149 55.803 -0.880 0.000 0.840 156 Q CB -0.348 28.080 28.738 -0.516 0.000 0.898 156 Q HN 0.577 nan 8.270 nan 0.000 0.424 157 K N -0.200 119.977 120.400 -0.371 0.000 2.362 157 K HA -0.125 4.196 4.320 0.001 0.000 0.202 157 K C 1.503 177.950 176.600 -0.255 0.000 1.045 157 K CA 1.516 57.643 56.287 -0.266 0.000 0.936 157 K CB -0.057 32.341 32.500 -0.171 0.000 0.747 157 K HN 0.099 nan 8.250 nan 0.000 0.467 158 A N 0.426 123.075 122.820 -0.284 0.000 2.259 158 A HA 0.119 4.439 4.320 0.001 0.000 0.213 158 A C 1.405 178.863 177.584 -0.210 0.000 1.209 158 A CA -0.244 51.675 52.037 -0.197 0.000 0.910 158 A CB -0.132 18.788 19.000 -0.134 0.000 0.946 158 A HN 0.560 nan 8.150 nan 0.000 0.497 159 Y N -1.467 118.677 120.300 -0.259 0.000 2.442 159 Y HA 0.608 5.158 4.550 0.001 0.000 0.250 159 Y C 0.077 175.717 175.900 -0.433 0.000 1.113 159 Y CA -1.018 56.875 58.100 -0.344 0.000 1.273 159 Y CB -0.367 37.928 38.460 -0.276 0.000 1.138 159 Y HN -0.016 nan 8.280 nan 0.000 0.522 160 L N 2.075 123.035 121.223 -0.439 0.000 2.276 160 L HA 0.283 4.624 4.340 0.001 0.000 0.286 160 L C -0.781 175.936 176.870 -0.255 0.000 1.061 160 L CA -0.813 53.856 54.840 -0.284 0.000 0.807 160 L CB 0.519 42.410 42.059 -0.281 0.000 1.177 160 L HN 0.073 nan 8.230 nan 0.000 0.429 161 Y N 1.191 121.518 120.300 0.045 0.000 2.300 161 Y HA 0.242 4.792 4.550 0.001 0.000 0.328 161 Y C 0.882 176.814 175.900 0.054 0.000 1.270 161 Y CA -0.451 57.678 58.100 0.049 0.000 1.352 161 Y CB 1.001 39.497 38.460 0.061 0.000 1.286 161 Y HN 0.598 nan 8.280 nan 0.000 0.536 162 A N 3.832 126.786 122.820 0.223 0.000 3.033 162 A HA 0.359 4.680 4.320 0.001 0.000 0.250 162 A C -0.025 177.647 177.584 0.147 0.000 1.633 162 A CA -0.072 52.046 52.037 0.135 0.000 1.290 162 A CB -1.946 17.109 19.000 0.092 0.000 1.048 162 A HN 0.609 nan 8.150 nan 0.000 0.648 163 I N -4.206 116.482 120.570 0.196 0.000 3.067 163 I HA 0.668 4.839 4.170 0.001 0.000 0.312 163 I C -2.770 173.497 176.117 0.250 0.000 1.073 163 I CA -3.235 58.194 61.300 0.216 0.000 1.016 163 I CB 1.080 39.217 38.000 0.228 0.000 1.227 163 I HN -0.116 nan 8.210 nan 0.000 0.456 164 P HA -0.091 nan 4.420 nan 0.000 0.261 164 P C -0.285 177.131 177.300 0.192 0.000 1.173 164 P CA 0.391 63.581 63.100 0.151 0.000 0.760 164 P CB 0.116 31.804 31.700 -0.019 0.000 0.783 165 Y N 3.405 123.737 120.300 0.053 0.000 2.352 165 Y HA -0.205 4.345 4.550 0.001 0.000 0.292 165 Y C 1.819 177.785 175.900 0.109 0.000 1.136 165 Y CA 1.584 59.743 58.100 0.098 0.000 1.227 165 Y CB -0.252 38.243 38.460 0.058 0.000 0.991 165 Y HN 0.370 nan 8.280 nan 0.000 0.545 166 E N -0.648 119.533 120.200 -0.033 0.000 2.169 166 E HA -0.289 4.062 4.350 0.001 0.000 0.202 166 E C 1.714 178.218 176.600 -0.159 0.000 1.016 166 E CA 2.115 58.412 56.400 -0.172 0.000 0.817 166 E CB -0.653 28.885 29.700 -0.270 0.000 0.736 166 E HN 0.587 nan 8.360 nan 0.000 0.462 167 Y N -1.527 118.806 120.300 0.056 0.000 2.352 167 Y HA -0.144 4.407 4.550 0.001 0.000 0.292 167 Y C 2.056 178.009 175.900 0.088 0.000 1.136 167 Y CA 0.916 59.092 58.100 0.126 0.000 1.227 167 Y CB -0.533 37.991 38.460 0.107 0.000 0.991 167 Y HN 0.213 nan 8.280 nan 0.000 0.545 168 Y N 0.613 120.898 120.300 -0.025 0.000 2.231 168 Y HA -0.074 4.476 4.550 0.001 0.000 0.294 168 Y C 2.081 177.859 175.900 -0.203 0.000 1.120 168 Y CA 1.423 59.451 58.100 -0.120 0.000 1.141 168 Y CB -0.314 37.989 38.460 -0.262 0.000 1.022 168 Y HN 0.072 nan 8.280 nan 0.000 0.523 169 E N 0.415 120.376 120.200 -0.399 0.000 2.070 169 E HA -0.276 4.074 4.350 0.001 0.000 0.197 169 E C 2.118 178.523 176.600 -0.325 0.000 1.004 169 E CA 1.853 58.033 56.400 -0.367 0.000 0.805 169 E CB -0.126 29.436 29.700 -0.230 0.000 0.744 169 E HN 0.393 nan 8.360 nan 0.000 0.451 170 K N -0.476 119.754 120.400 -0.284 0.000 2.067 170 K HA -0.075 4.245 4.320 0.001 0.000 0.203 170 K C 1.145 177.414 176.600 -0.552 0.000 1.048 170 K CA 1.020 57.045 56.287 -0.436 0.000 0.954 170 K CB 0.180 32.369 32.500 -0.519 0.000 0.737 170 K HN 0.115 nan 8.250 nan 0.000 0.444 171 Y N 0.424 120.702 120.300 -0.035 0.000 2.481 171 Y HA 0.274 4.824 4.550 0.001 0.000 0.247 171 Y C -0.292 175.626 175.900 0.031 0.000 1.151 171 Y CA -0.497 57.612 58.100 0.015 0.000 1.238 171 Y CB 0.958 39.452 38.460 0.057 0.000 1.179 171 Y HN -0.130 nan 8.280 nan 0.000 0.524 172 K N 0.743 121.132 120.400 -0.019 0.000 3.150 172 K HA -0.198 4.122 4.320 0.001 0.000 0.267 172 K C -0.668 176.142 176.600 0.350 0.000 1.028 172 K CA 0.562 56.829 56.287 -0.034 0.000 0.753 172 K CB -2.056 30.492 32.500 0.079 0.000 1.288 172 K HN 0.460 nan 8.250 nan 0.000 0.473 173 I N 2.275 123.008 120.570 0.271 0.000 2.308 173 I HA 0.114 4.284 4.170 0.001 0.000 0.293 173 I C 1.142 177.470 176.117 0.352 0.000 1.078 173 I CA 0.040 61.416 61.300 0.126 0.000 1.292 173 I CB 0.289 38.161 38.000 -0.212 0.000 1.423 173 I HN 0.222 nan 8.210 nan 0.000 0.493 174 R N 5.514 126.225 120.500 0.351 0.000 2.781 174 R HA 0.531 4.872 4.340 0.001 0.000 0.268 174 R C -0.908 175.430 176.300 0.063 0.000 1.047 174 R CA -1.152 55.048 56.100 0.166 0.000 0.925 174 R CB 1.203 31.530 30.300 0.045 0.000 1.246 174 R HN 0.393 nan 8.270 nan 0.000 0.456 175 R N 0.916 121.342 120.500 -0.122 0.000 2.316 175 R HA 0.136 4.476 4.340 0.001 0.000 0.314 175 R C -0.540 175.585 176.300 -0.291 0.000 1.069 175 R CA 0.110 56.173 56.100 -0.062 0.000 0.959 175 R CB 0.362 30.582 30.300 -0.134 0.000 0.987 175 R HN 0.672 nan 8.270 nan 0.000 0.446 176 Y N 3.300 123.600 120.300 0.000 0.000 2.464 176 Y HA 0.290 4.841 4.550 0.001 0.000 0.288 176 Y C 1.256 176.896 175.900 -0.434 0.000 1.133 176 Y CA 0.931 58.891 58.100 -0.234 0.000 1.223 176 Y CB 0.286 38.544 38.460 -0.338 0.000 1.187 176 Y HN 0.965 nan 8.280 nan 0.000 0.539 177 G N 0.127 108.676 108.800 -0.417 0.000 2.733 177 G HA2 -0.118 3.843 3.960 0.001 0.000 0.686 177 G HA3 -0.118 3.843 3.960 0.001 0.000 0.686 177 G C -1.024 173.412 174.900 -0.774 0.000 1.373 177 G CA -0.725 44.039 45.100 -0.559 0.000 0.838 177 G HN 0.079 nan 8.290 nan 0.000 0.588 178 F N -1.571 118.401 119.950 0.036 0.000 2.824 178 F HA 0.690 5.218 4.527 0.000 0.000 0.330 178 F C 1.113 177.010 175.800 0.162 0.000 1.175 178 F CA 0.173 58.189 58.000 0.026 0.000 0.974 178 F CB 1.137 39.987 39.000 -0.249 0.000 1.430 178 F HN 0.877 nan 8.300 nan 0.000 0.507 179 H N -1.414 117.841 119.070 0.308 0.000 2.899 179 H HA -0.176 4.380 4.556 0.001 0.000 0.282 179 H C 1.417 176.845 175.328 0.166 0.000 1.198 179 H CA 0.015 56.082 56.048 0.033 0.000 1.140 179 H CB -1.343 28.263 29.762 -0.260 0.000 1.317 179 H HN 0.843 nan 8.280 nan 0.000 0.375 180 G N 0.420 109.374 108.800 0.256 0.000 2.491 180 G HA2 -0.360 3.601 3.960 0.001 0.000 0.218 180 G HA3 -0.360 3.601 3.960 0.001 0.000 0.218 180 G C 1.823 176.744 174.900 0.035 0.000 1.180 180 G CA 1.639 46.752 45.100 0.022 0.000 0.774 180 G HN 0.591 nan 8.290 nan 0.000 0.562 181 T N -2.061 112.499 114.554 0.010 0.000 3.072 181 T HA 0.058 4.409 4.350 0.001 0.000 0.266 181 T C 2.291 176.962 174.700 -0.049 0.000 1.127 181 T CA 1.736 63.806 62.100 -0.049 0.000 1.107 181 T CB -0.034 68.814 68.868 -0.034 0.000 0.910 181 T HN 0.201 nan 8.240 nan 0.000 0.513 182 S N -0.042 115.633 115.700 -0.041 0.000 2.387 182 S HA -0.043 4.428 4.470 0.001 0.000 0.221 182 S C 1.983 176.562 174.600 -0.036 0.000 1.041 182 S CA 0.230 58.408 58.200 -0.037 0.000 0.959 182 S CB -0.517 62.584 63.200 -0.165 0.000 0.843 182 S HN 0.688 nan 8.310 nan 0.000 0.488 183 H N 1.162 120.258 119.070 0.045 0.000 2.352 183 H HA -0.034 4.523 4.556 0.001 0.000 0.299 183 H C 2.408 177.608 175.328 -0.213 0.000 1.097 183 H CA 1.717 57.809 56.048 0.074 0.000 1.311 183 H CB -0.293 29.662 29.762 0.322 0.000 1.377 183 H HN 0.383 nan 8.280 nan 0.000 0.504 184 R N 0.080 120.256 120.500 -0.540 0.000 2.073 184 R HA -0.193 4.147 4.340 0.001 0.000 0.234 184 R C 2.312 178.400 176.300 -0.355 0.000 1.134 184 R CA 1.441 56.933 56.100 -1.014 0.000 0.952 184 R CB -0.467 29.178 30.300 -1.091 0.000 0.850 184 R HN 0.243 nan 8.270 nan 0.000 0.433 185 Y N 0.974 121.120 120.300 -0.257 0.000 2.145 185 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 185 Y C 2.003 177.849 175.900 -0.090 0.000 1.145 185 Y CA 1.857 59.872 58.100 -0.142 0.000 1.148 185 Y CB -0.418 37.984 38.460 -0.097 0.000 0.981 185 Y HN 0.036 nan 8.280 nan 0.000 0.507 186 V N -1.225 118.551 119.914 -0.229 0.000 2.488 186 V HA -0.115 4.005 4.120 0.001 0.000 0.246 186 V C 2.288 178.270 176.094 -0.186 0.000 1.046 186 V CA 1.850 63.987 62.300 -0.271 0.000 1.053 186 V CB -1.387 30.397 31.823 -0.067 0.000 0.679 186 V HN 0.513 nan 8.190 nan 0.000 0.458 187 S N 1.126 116.766 115.700 -0.100 0.000 2.368 187 S HA -0.299 4.172 4.470 0.001 0.000 0.225 187 S C 2.093 176.647 174.600 -0.076 0.000 1.030 187 S CA 1.930 60.105 58.200 -0.040 0.000 0.999 187 S CB -0.665 62.563 63.200 0.047 0.000 0.844 187 S HN 0.750 nan 8.310 nan 0.000 0.459 188 K N 1.279 121.600 120.400 -0.131 0.000 2.025 188 K HA -0.056 4.264 4.320 0.001 0.000 0.207 188 K C 2.524 179.034 176.600 -0.150 0.000 1.049 188 K CA 1.225 57.443 56.287 -0.115 0.000 0.933 188 K CB -0.194 32.240 32.500 -0.110 0.000 0.714 188 K HN 0.281 nan 8.250 nan 0.000 0.438 189 R N 0.608 120.939 120.500 -0.280 0.000 2.096 189 R HA -0.030 4.310 4.340 0.001 0.000 0.235 189 R C 1.938 178.142 176.300 -0.160 0.000 1.127 189 R CA 1.659 57.588 56.100 -0.285 0.000 0.968 189 R CB -0.642 29.337 30.300 -0.534 0.000 0.861 189 R HN 0.337 nan 8.270 nan 0.000 0.440 190 A N 0.329 123.067 122.820 -0.136 0.000 1.877 190 A HA -0.058 4.263 4.320 0.001 0.000 0.216 190 A C 2.400 179.958 177.584 -0.044 0.000 1.186 190 A CA 1.767 53.761 52.037 -0.072 0.000 0.620 190 A CB -1.178 17.790 19.000 -0.054 0.000 0.822 190 A HN 0.484 nan 8.150 nan 0.000 0.443 191 A N -0.273 122.524 122.820 -0.039 0.000 1.908 191 A HA -0.226 4.095 4.320 0.001 0.000 0.218 191 A C 1.912 179.485 177.584 -0.018 0.000 1.181 191 A CA 1.897 53.925 52.037 -0.016 0.000 0.627 191 A CB -0.605 18.393 19.000 -0.004 0.000 0.818 191 A HN 0.651 nan 8.150 nan 0.000 0.445 192 E N -0.419 119.762 120.200 -0.032 0.000 2.077 192 E HA -0.163 4.187 4.350 0.001 0.000 0.193 192 E C 1.845 178.434 176.600 -0.019 0.000 0.989 192 E CA 1.350 57.735 56.400 -0.024 0.000 0.800 192 E CB -0.290 29.390 29.700 -0.034 0.000 0.746 192 E HN 0.716 nan 8.360 nan 0.000 0.452 193 I N 0.708 121.263 120.570 -0.025 0.000 2.361 193 I HA -0.253 3.917 4.170 0.001 0.000 0.251 193 I C 1.920 178.033 176.117 -0.007 0.000 1.133 193 I CA 0.947 62.237 61.300 -0.016 0.000 1.413 193 I CB -0.075 37.913 38.000 -0.019 0.000 1.073 193 I HN 0.116 nan 8.210 nan 0.000 0.424 194 L N 0.419 121.639 121.223 -0.006 0.000 2.554 194 L HA 0.167 4.507 4.340 0.001 0.000 0.226 194 L C 1.441 178.312 176.870 0.002 0.000 1.137 194 L CA 0.392 55.232 54.840 0.000 0.000 0.863 194 L CB -0.508 41.552 42.059 0.002 0.000 0.985 194 L HN 0.445 nan 8.230 nan 0.000 0.451 195 G N 1.093 109.893 108.800 0.000 0.000 2.273 195 G HA2 -0.291 3.670 3.960 0.001 0.000 0.280 195 G HA3 -0.291 3.670 3.960 0.001 0.000 0.280 195 G C 0.051 174.953 174.900 0.005 0.000 1.047 195 G CA 0.288 45.389 45.100 0.002 0.000 0.869 195 G HN 0.405 nan 8.290 nan 0.000 0.502 196 K N -0.611 119.793 120.400 0.006 0.000 2.469 196 K HA 0.417 4.738 4.320 0.001 0.000 0.254 196 K C 0.209 176.817 176.600 0.014 0.000 0.939 196 K CA -1.021 55.273 56.287 0.011 0.000 0.812 196 K CB 1.872 34.382 32.500 0.016 0.000 1.301 196 K HN 0.115 nan 8.250 nan 0.000 0.433 197 K N 1.700 122.110 120.400 0.016 0.000 2.436 197 K HA -0.015 4.305 4.320 0.001 0.000 0.275 197 K C 1.055 177.678 176.600 0.038 0.000 0.999 197 K CA -0.152 56.148 56.287 0.021 0.000 0.980 197 K CB 0.473 32.981 32.500 0.014 0.000 0.919 197 K HN 0.340 nan 8.250 nan 0.000 0.484 198 L N 3.548 124.796 121.223 0.043 0.000 2.191 198 L HA -0.142 4.199 4.340 0.001 0.000 0.212 198 L C 1.011 177.946 176.870 0.108 0.000 1.103 198 L CA 1.894 56.773 54.840 0.065 0.000 0.769 198 L CB -0.297 41.798 42.059 0.059 0.000 0.908 198 L HN 0.600 nan 8.230 nan 0.000 0.438 199 E N 0.116 120.369 120.200 0.088 0.000 2.511 199 E HA -0.100 4.250 4.350 0.001 0.000 0.196 199 E C 0.784 177.430 176.600 0.077 0.000 1.066 199 E CA 0.755 57.214 56.400 0.098 0.000 0.871 199 E CB -0.179 29.537 29.700 0.027 0.000 0.863 199 E HN 0.742 nan 8.360 nan 0.000 0.520 200 E N 0.320 120.587 120.200 0.111 0.000 2.887 200 E HA 0.217 4.568 4.350 0.001 0.000 0.206 200 E C -0.417 176.315 176.600 0.219 0.000 0.983 200 E CA -0.151 56.315 56.400 0.110 0.000 1.141 200 E CB 0.251 29.954 29.700 0.005 0.000 1.061 200 E HN 0.069 nan 8.360 nan 0.000 0.468 201 L N 1.190 122.570 121.223 0.263 0.000 2.381 201 L HA 0.500 4.841 4.340 0.001 0.000 0.268 201 L C -0.503 176.406 176.870 0.064 0.000 0.997 201 L CA -1.051 53.876 54.840 0.146 0.000 0.818 201 L CB 2.489 44.595 42.059 0.078 0.000 1.310 201 L HN 0.012 nan 8.230 nan 0.000 0.416 202 K N 4.408 124.792 120.400 -0.026 0.000 2.292 202 K HA 0.569 4.890 4.320 0.001 0.000 0.270 202 K C -1.000 175.565 176.600 -0.058 0.000 1.062 202 K CA -0.201 56.010 56.287 -0.126 0.000 0.916 202 K CB 1.115 33.513 32.500 -0.170 0.000 1.166 202 K HN 0.394 nan 8.250 nan 0.000 0.458 203 I N 4.163 124.709 120.570 -0.040 0.000 2.404 203 I HA 0.364 4.535 4.170 0.001 0.000 0.293 203 I C -0.145 175.970 176.117 -0.003 0.000 0.992 203 I CA -0.860 60.433 61.300 -0.012 0.000 1.149 203 I CB 1.604 39.612 38.000 0.013 0.000 1.315 203 I HN 0.367 nan 8.210 nan 0.000 0.446 204 I N 5.268 125.837 120.570 -0.001 0.000 2.312 204 I HA 0.250 4.421 4.170 0.001 0.000 0.290 204 I C 0.109 176.239 176.117 0.021 0.000 1.008 204 I CA -0.316 61.003 61.300 0.031 0.000 1.226 204 I CB 1.508 39.538 38.000 0.049 0.000 1.371 204 I HN 0.586 nan 8.210 nan 0.000 0.468 205 T N 2.253 116.870 114.554 0.105 0.000 2.794 205 T HA 0.436 4.787 4.350 0.001 0.000 0.280 205 T C -0.473 174.368 174.700 0.236 0.000 0.987 205 T CA -0.675 61.522 62.100 0.162 0.000 0.993 205 T CB 0.962 70.025 68.868 0.326 0.000 0.939 205 T HN 0.537 nan 8.240 nan 0.000 0.449 206 C N 5.005 124.364 119.300 0.099 0.000 2.250 206 C HA 0.363 4.823 4.460 0.001 0.000 0.319 206 C C 0.429 175.518 174.990 0.165 0.000 1.124 206 C CA -0.931 58.169 59.018 0.137 0.000 1.527 206 C CB -1.587 26.153 27.740 0.001 0.000 2.001 206 C HN 0.983 nan 8.230 nan 0.000 0.435 207 H N 3.903 123.020 119.070 0.079 0.000 2.969 207 H HA 0.391 4.948 4.556 0.001 0.000 0.269 207 H C -0.779 174.538 175.328 -0.019 0.000 1.223 207 H CA 0.202 56.195 56.048 -0.093 0.000 1.400 207 H CB 0.235 29.762 29.762 -0.391 0.000 1.500 207 H HN 0.679 nan 8.280 nan 0.000 0.486 208 I N 5.893 126.367 120.570 -0.160 0.000 2.460 208 I HA 0.294 4.465 4.170 0.001 0.000 0.277 208 I C 0.616 176.683 176.117 -0.083 0.000 1.057 208 I CA -0.231 61.059 61.300 -0.017 0.000 1.179 208 I CB 1.375 39.450 38.000 0.127 0.000 1.329 208 I HN 0.600 nan 8.210 nan 0.000 0.478 209 G N 3.323 112.074 108.800 -0.082 0.000 3.183 209 G HA2 0.098 4.059 3.960 0.001 0.000 0.247 209 G HA3 0.098 4.059 3.960 0.001 0.000 0.247 209 G C 0.400 175.353 174.900 0.089 0.000 1.211 209 G CA -0.356 44.719 45.100 -0.042 0.000 0.835 209 G HN 0.432 nan 8.290 nan 0.000 0.604 210 N N -0.265 118.484 118.700 0.082 0.000 2.223 210 N HA -0.038 4.702 4.740 0.001 0.000 0.185 210 N C 1.021 176.623 175.510 0.153 0.000 1.016 210 N CA 1.081 54.198 53.050 0.112 0.000 0.863 210 N CB -0.106 38.430 38.487 0.083 0.000 0.983 210 N HN 0.461 nan 8.380 nan 0.000 0.429 211 G N -0.679 108.244 108.800 0.204 0.000 2.410 211 G HA2 0.665 4.626 3.960 0.001 0.000 0.330 211 G HA3 0.665 4.626 3.960 0.001 0.000 0.330 211 G C -1.474 173.643 174.900 0.361 0.000 1.142 211 G CA -0.307 44.970 45.100 0.294 0.000 0.902 211 G HN 0.302 nan 8.290 nan 0.000 0.491 212 A N 0.567 123.607 122.820 0.367 0.000 2.455 212 A HA 0.868 5.188 4.320 0.001 0.000 0.300 212 A C -0.203 177.574 177.584 0.321 0.000 1.040 212 A CA -0.117 52.107 52.037 0.312 0.000 0.697 212 A CB 1.650 20.723 19.000 0.122 0.000 1.265 212 A HN 1.958 nan 8.150 nan 0.000 0.407 213 S N 0.411 116.366 115.700 0.425 0.000 2.579 213 S HA 0.811 5.282 4.470 0.001 0.000 0.272 213 S C -1.109 173.713 174.600 0.369 0.000 1.141 213 S CA -0.669 57.730 58.200 0.332 0.000 0.843 213 S CB 1.421 64.883 63.200 0.436 0.000 1.122 213 S HN 1.169 nan 8.310 nan 0.000 0.468 214 V N 1.077 121.088 119.914 0.161 0.000 2.581 214 V HA 0.892 5.013 4.120 0.001 0.000 0.303 214 V C 0.248 176.384 176.094 0.071 0.000 1.041 214 V CA -0.347 62.084 62.300 0.218 0.000 0.907 214 V CB 1.457 33.365 31.823 0.142 0.000 0.994 214 V HN 1.311 nan 8.190 nan 0.000 0.442 215 A N 3.002 125.757 122.820 -0.108 0.000 2.365 215 A HA 0.907 5.228 4.320 0.001 0.000 0.318 215 A C -0.175 177.315 177.584 -0.158 0.000 1.091 215 A CA -0.466 51.387 52.037 -0.306 0.000 0.763 215 A CB 1.563 20.239 19.000 -0.541 0.000 1.248 215 A HN 1.313 nan 8.150 nan 0.000 0.442 216 A N 1.780 124.364 122.820 -0.393 0.000 2.280 216 A HA 0.570 4.891 4.320 0.001 0.000 0.320 216 A C -0.569 176.887 177.584 -0.214 0.000 1.366 216 A CA -0.332 51.515 52.037 -0.317 0.000 0.938 216 A CB 0.028 18.693 19.000 -0.558 0.000 1.157 216 A HN 1.098 nan 8.150 nan 0.000 0.536 217 V N 4.244 124.102 119.914 -0.093 0.000 2.239 217 V HA 0.214 4.335 4.120 0.001 0.000 0.267 217 V C 0.382 176.431 176.094 -0.075 0.000 1.056 217 V CA -0.433 61.848 62.300 -0.031 0.000 0.830 217 V CB 0.519 32.429 31.823 0.146 0.000 1.090 217 V HN 0.838 nan 8.190 nan 0.000 0.459 218 K N 4.159 124.467 120.400 -0.154 0.000 2.263 218 K HA 0.283 4.603 4.320 0.001 0.000 0.282 218 K C -0.481 176.010 176.600 -0.181 0.000 1.089 218 K CA -0.453 55.654 56.287 -0.300 0.000 0.907 218 K CB 0.110 32.398 32.500 -0.354 0.000 1.148 218 K HN 0.544 nan 8.250 nan 0.000 0.470 219 Y N 2.046 122.350 120.300 0.007 0.000 3.589 219 Y HA -0.273 4.277 4.550 0.001 0.000 0.218 219 Y C 1.023 176.941 175.900 0.030 0.000 1.234 219 Y CA 1.244 59.352 58.100 0.014 0.000 1.576 219 Y CB -2.244 36.218 38.460 0.004 0.000 1.487 219 Y HN 1.038 nan 8.280 nan 0.000 0.616 220 G N -1.430 107.469 108.800 0.165 0.000 2.217 220 G HA2 -0.299 3.662 3.960 0.001 0.000 0.246 220 G HA3 -0.299 3.662 3.960 0.001 0.000 0.246 220 G C 0.315 175.323 174.900 0.180 0.000 0.990 220 G CA 0.200 45.401 45.100 0.169 0.000 0.627 220 G HN 0.439 nan 8.290 nan 0.000 0.522 221 K N -0.091 120.357 120.400 0.081 0.000 2.207 221 K HA 0.568 4.889 4.320 0.001 0.000 0.255 221 K C -0.087 176.399 176.600 -0.191 0.000 0.941 221 K CA -0.563 55.699 56.287 -0.041 0.000 0.825 221 K CB 2.312 34.798 32.500 -0.023 0.000 1.119 221 K HN 0.207 nan 8.250 nan 0.000 0.430 222 C N 2.944 121.959 119.300 -0.475 0.000 2.585 222 C HA 0.164 4.625 4.460 0.001 0.000 0.406 222 C C 1.481 176.292 174.990 -0.299 0.000 1.312 222 C CA -0.238 58.488 59.018 -0.487 0.000 1.924 222 C CB -0.483 26.782 27.740 -0.791 0.000 2.578 222 C HN 0.717 nan 8.230 nan 0.000 0.580 223 V N 4.272 124.024 119.914 -0.269 0.000 3.635 223 V HA 0.302 4.423 4.120 0.001 0.000 0.266 223 V C 0.292 176.227 176.094 -0.266 0.000 1.316 223 V CA 0.933 63.097 62.300 -0.225 0.000 1.060 223 V CB -0.089 31.616 31.823 -0.197 0.000 0.820 223 V HN 0.905 nan 8.190 nan 0.000 0.447 224 D N -1.556 118.607 120.400 -0.394 0.000 2.663 224 D HA 0.420 5.060 4.640 0.001 0.000 0.233 224 D C -1.192 174.767 176.300 -0.569 0.000 1.240 224 D CA 0.116 53.836 54.000 -0.466 0.000 0.774 224 D CB 2.673 43.114 40.800 -0.598 0.000 1.443 224 D HN 0.026 nan 8.370 nan 0.000 0.441 225 T N -0.650 113.685 114.554 -0.365 0.000 2.894 225 T HA 0.358 4.709 4.350 0.001 0.000 0.309 225 T C 1.163 175.874 174.700 0.018 0.000 1.208 225 T CA 0.256 62.188 62.100 -0.280 0.000 1.016 225 T CB 1.365 69.845 68.868 -0.646 0.000 1.192 225 T HN 0.290 nan 8.240 nan 0.000 0.491 226 S N 4.082 119.822 115.700 0.067 0.000 2.356 226 S HA 0.039 4.510 4.470 0.001 0.000 0.223 226 S C 1.161 175.780 174.600 0.032 0.000 1.032 226 S CA 0.682 58.857 58.200 -0.043 0.000 1.005 226 S CB -0.582 62.377 63.200 -0.402 0.000 0.867 226 S HN 0.717 nan 8.310 nan 0.000 0.449 227 M N 1.248 120.872 119.600 0.040 0.000 2.198 227 M HA 0.429 4.910 4.480 0.001 0.000 0.315 227 M C 1.156 177.562 176.300 0.176 0.000 1.134 227 M CA 0.289 55.672 55.300 0.138 0.000 1.171 227 M CB 0.657 33.386 32.600 0.214 0.000 1.413 227 M HN 0.489 nan 8.290 nan 0.000 0.467 228 G N -0.115 108.869 108.800 0.307 0.000 3.286 228 G HA2 0.233 4.194 3.960 0.001 0.000 0.166 228 G HA3 0.233 4.194 3.960 0.001 0.000 0.166 228 G C 0.054 175.255 174.900 0.502 0.000 1.155 228 G CA -0.351 44.993 45.100 0.406 0.000 0.871 228 G HN 0.689 nan 8.290 nan 0.000 0.637 229 F N 1.908 122.123 119.950 0.441 0.000 2.192 229 F HA 0.057 4.585 4.527 0.001 0.000 0.301 229 F C 1.520 177.681 175.800 0.601 0.000 1.079 229 F CA 1.866 60.177 58.000 0.518 0.000 1.303 229 F CB -0.082 39.144 39.000 0.376 0.000 1.024 229 F HN 0.482 nan 8.300 nan 0.000 0.494 230 T N -4.386 110.471 114.554 0.504 0.000 2.804 230 T HA 0.421 4.772 4.350 0.001 0.000 0.290 230 T C -2.458 172.392 174.700 0.250 0.000 1.099 230 T CA -1.626 60.655 62.100 0.302 0.000 1.011 230 T CB 1.551 70.552 68.868 0.221 0.000 1.291 230 T HN -0.297 nan 8.240 nan 0.000 0.523 231 P HA 0.298 nan 4.420 nan 0.000 0.253 231 P C 0.937 178.250 177.300 0.022 0.000 1.281 231 P CA -0.033 63.014 63.100 -0.089 0.000 0.792 231 P CB -0.195 31.314 31.700 -0.317 0.000 1.193 232 L N -0.758 120.510 121.223 0.076 0.000 2.209 232 L HA 0.035 4.376 4.340 0.001 0.000 0.207 232 L C 1.365 178.287 176.870 0.087 0.000 1.094 232 L CA 0.913 55.792 54.840 0.064 0.000 0.790 232 L CB -0.440 41.656 42.059 0.062 0.000 0.932 232 L HN 0.021 nan 8.230 nan 0.000 0.447 233 E N -0.944 119.334 120.200 0.130 0.000 2.383 233 E HA 0.360 4.710 4.350 0.001 0.000 0.264 233 E C 0.724 177.383 176.600 0.099 0.000 1.050 233 E CA 0.623 57.106 56.400 0.140 0.000 0.896 233 E CB 0.406 30.227 29.700 0.202 0.000 0.982 233 E HN 0.211 nan 8.360 nan 0.000 0.424 234 G N 2.569 111.434 108.800 0.108 0.000 2.578 234 G HA2 -0.264 3.697 3.960 0.001 0.000 0.232 234 G HA3 -0.264 3.697 3.960 0.001 0.000 0.232 234 G C -0.280 174.610 174.900 -0.016 0.000 1.176 234 G CA -0.266 44.837 45.100 0.005 0.000 0.968 234 G HN 0.577 nan 8.290 nan 0.000 0.583 235 L N 0.789 121.912 121.223 -0.167 0.000 2.492 235 L HA 0.335 4.675 4.340 0.001 0.000 0.280 235 L C 1.356 178.192 176.870 -0.056 0.000 1.240 235 L CA -0.555 54.208 54.840 -0.129 0.000 0.831 235 L CB 0.216 42.157 42.059 -0.197 0.000 1.100 235 L HN 0.450 nan 8.230 nan 0.000 0.505 236 V N 2.860 122.717 119.914 -0.094 0.000 2.585 236 V HA 0.043 4.163 4.120 0.001 0.000 0.296 236 V C 0.548 176.671 176.094 0.049 0.000 1.035 236 V CA 0.540 62.843 62.300 0.006 0.000 1.084 236 V CB 0.715 32.582 31.823 0.073 0.000 0.953 236 V HN 0.622 nan 8.190 nan 0.000 0.483 237 M N 2.903 122.590 119.600 0.144 0.000 2.861 237 M HA 0.483 4.964 4.480 0.001 0.000 0.294 237 M C 1.611 178.042 176.300 0.218 0.000 1.185 237 M CA -0.090 55.327 55.300 0.195 0.000 0.809 237 M CB 1.183 33.865 32.600 0.135 0.000 1.722 237 M HN 0.608 nan 8.290 nan 0.000 0.496 238 G N -0.247 108.663 108.800 0.183 0.000 2.459 238 G HA2 -0.182 3.778 3.960 0.001 0.000 0.217 238 G HA3 -0.182 3.778 3.960 0.001 0.000 0.217 238 G C 1.162 176.147 174.900 0.141 0.000 1.183 238 G CA 1.911 47.101 45.100 0.150 0.000 0.776 238 G HN 0.774 nan 8.290 nan 0.000 0.552 239 T N -3.341 111.269 114.554 0.094 0.000 3.087 239 T HA 0.390 4.740 4.350 0.001 0.000 0.283 239 T C 0.792 175.509 174.700 0.029 0.000 0.956 239 T CA -0.499 61.632 62.100 0.052 0.000 0.894 239 T CB 0.507 69.353 68.868 -0.037 0.000 1.160 239 T HN 0.146 nan 8.240 nan 0.000 0.532 240 R N 1.691 122.217 120.500 0.044 0.000 2.428 240 R HA 0.507 4.847 4.340 0.001 0.000 0.294 240 R C 1.319 177.649 176.300 0.050 0.000 1.000 240 R CA 0.214 56.326 56.100 0.019 0.000 0.960 240 R CB 1.374 31.683 30.300 0.014 0.000 1.076 240 R HN 0.334 nan 8.270 nan 0.000 0.475 241 S N 1.225 116.944 115.700 0.031 0.000 2.481 241 S HA 0.005 4.476 4.470 0.001 0.000 0.231 241 S C 1.171 175.810 174.600 0.064 0.000 0.996 241 S CA 0.311 58.543 58.200 0.053 0.000 0.942 241 S CB -0.290 62.931 63.200 0.035 0.000 0.768 241 S HN 1.000 nan 8.310 nan 0.000 0.520 242 G N 1.626 110.460 108.800 0.058 0.000 2.641 242 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 242 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 242 G C -0.968 173.980 174.900 0.080 0.000 1.315 242 G CA -0.146 44.994 45.100 0.067 0.000 0.907 242 G HN 0.469 nan 8.290 nan 0.000 0.572 243 D N 0.723 121.186 120.400 0.104 0.000 2.583 243 D HA 0.370 5.011 4.640 0.001 0.000 0.232 243 D C 0.625 176.975 176.300 0.084 0.000 1.128 243 D CA 1.530 55.596 54.000 0.109 0.000 0.859 243 D CB 0.653 41.532 40.800 0.132 0.000 1.169 243 D HN 0.956 nan 8.370 nan 0.000 0.481 244 L N -0.343 120.926 121.223 0.076 0.000 2.479 244 L HA 0.420 4.760 4.340 0.001 0.000 0.255 244 L C -0.374 176.537 176.870 0.068 0.000 1.026 244 L CA -1.228 53.653 54.840 0.068 0.000 0.842 244 L CB 0.787 42.886 42.059 0.065 0.000 1.444 244 L HN -0.026 nan 8.230 nan 0.000 0.409 245 D N 2.170 122.608 120.400 0.062 0.000 2.661 245 D HA 0.014 4.655 4.640 0.001 0.000 0.244 245 D C -1.524 174.835 176.300 0.097 0.000 1.196 245 D CA -0.586 53.453 54.000 0.065 0.000 0.881 245 D CB 1.066 41.895 40.800 0.048 0.000 1.141 245 D HN 0.474 nan 8.370 nan 0.000 0.530 246 P HA -0.224 nan 4.420 nan 0.000 0.219 246 P C 0.868 178.338 177.300 0.283 0.000 1.151 246 P CA 2.067 65.266 63.100 0.165 0.000 0.850 246 P CB 0.155 31.927 31.700 0.121 0.000 0.784 247 A N -1.560 121.388 122.820 0.213 0.000 2.016 247 A HA -0.095 4.226 4.320 0.001 0.000 0.217 247 A C 2.150 179.933 177.584 0.333 0.000 1.162 247 A CA 0.785 52.988 52.037 0.276 0.000 0.662 247 A CB -1.340 17.734 19.000 0.124 0.000 0.812 247 A HN 0.109 nan 8.150 nan 0.000 0.450 248 I N 0.247 120.939 120.570 0.204 0.000 2.113 248 I HA -0.235 3.936 4.170 0.001 0.000 0.242 248 I C -0.523 175.716 176.117 0.204 0.000 1.064 248 I CA 1.843 63.246 61.300 0.172 0.000 1.320 248 I CB -1.111 36.949 38.000 0.099 0.000 1.028 248 I HN 0.206 nan 8.210 nan 0.000 0.406 249 P HA -0.188 nan 4.420 nan 0.000 0.216 249 P C 1.582 178.829 177.300 -0.088 0.000 1.153 249 P CA 1.699 64.766 63.100 -0.056 0.000 0.858 249 P CB -0.128 31.428 31.700 -0.240 0.000 0.789 250 F N -2.353 117.659 119.950 0.104 0.000 2.171 250 F HA -0.101 4.426 4.527 0.001 0.000 0.300 250 F C 2.261 178.128 175.800 0.112 0.000 1.090 250 F CA 1.059 59.113 58.000 0.090 0.000 1.293 250 F CB -1.288 37.761 39.000 0.081 0.000 1.013 250 F HN -0.142 nan 8.300 nan 0.000 0.486 251 F N 0.892 120.962 119.950 0.200 0.000 2.113 251 F HA -0.161 4.367 4.527 0.001 0.000 0.297 251 F C 2.163 178.008 175.800 0.075 0.000 1.103 251 F CA 1.519 59.590 58.000 0.118 0.000 1.248 251 F CB -0.455 38.604 39.000 0.098 0.000 0.999 251 F HN -0.140 nan 8.300 nan 0.000 0.475 252 I N -0.154 120.546 120.570 0.216 0.000 2.252 252 I HA -0.341 3.830 4.170 0.001 0.000 0.245 252 I C 2.389 178.494 176.117 -0.021 0.000 1.102 252 I CA 1.458 62.814 61.300 0.093 0.000 1.385 252 I CB -0.525 37.553 38.000 0.131 0.000 1.064 252 I HN 0.221 nan 8.210 nan 0.000 0.414 253 M N -0.012 119.580 119.600 -0.014 0.000 2.086 253 M HA -0.235 4.245 4.480 0.001 0.000 0.261 253 M C 2.339 178.609 176.300 -0.049 0.000 1.067 253 M CA 1.819 57.100 55.300 -0.031 0.000 1.116 253 M CB -0.474 32.104 32.600 -0.036 0.000 1.348 253 M HN 0.200 nan 8.290 nan 0.000 0.407 254 E N 0.277 120.438 120.200 -0.065 0.000 2.072 254 E HA -0.159 4.192 4.350 0.001 0.000 0.190 254 E C 1.803 178.306 176.600 -0.163 0.000 0.982 254 E CA 0.873 57.218 56.400 -0.091 0.000 0.803 254 E CB 0.238 29.895 29.700 -0.072 0.000 0.755 254 E HN 0.259 nan 8.360 nan 0.000 0.453 255 K N 0.392 120.617 120.400 -0.291 0.000 2.365 255 K HA -0.053 4.267 4.320 0.001 0.000 0.199 255 K C 1.307 177.821 176.600 -0.143 0.000 1.045 255 K CA 0.757 56.868 56.287 -0.293 0.000 0.962 255 K CB 0.179 32.382 32.500 -0.496 0.000 0.759 255 K HN 0.238 nan 8.250 nan 0.000 0.469 256 E N -0.661 119.479 120.200 -0.100 0.000 2.562 256 E HA 0.096 4.446 4.350 0.001 0.000 0.214 256 E C -0.120 176.460 176.600 -0.033 0.000 0.979 256 E CA -0.006 56.365 56.400 -0.049 0.000 1.002 256 E CB 0.825 30.510 29.700 -0.025 0.000 1.048 256 E HN 0.281 nan 8.360 nan 0.000 0.488 257 G N 2.620 111.398 108.800 -0.037 0.000 2.422 257 G HA2 -0.250 3.711 3.960 0.001 0.000 0.290 257 G HA3 -0.250 3.711 3.960 0.001 0.000 0.290 257 G C -0.214 174.677 174.900 -0.015 0.000 1.059 257 G CA 0.196 45.282 45.100 -0.023 0.000 1.242 257 G HN 0.190 nan 8.290 nan 0.000 0.520 258 I N 1.011 121.572 120.570 -0.015 0.000 2.534 258 I HA 0.342 4.513 4.170 0.001 0.000 0.288 258 I C 0.852 176.962 176.117 -0.012 0.000 1.077 258 I CA -0.720 60.574 61.300 -0.010 0.000 1.051 258 I CB 2.070 40.065 38.000 -0.010 0.000 1.234 258 I HN 0.486 nan 8.210 nan 0.000 0.425 259 S N 6.713 122.409 115.700 -0.007 0.000 2.600 259 S HA 0.303 4.774 4.470 0.001 0.000 0.265 259 S C -1.556 173.036 174.600 -0.013 0.000 1.325 259 S CA -0.842 57.353 58.200 -0.009 0.000 1.002 259 S CB 0.768 63.965 63.200 -0.005 0.000 0.921 259 S HN 0.519 nan 8.310 nan 0.000 0.554 260 P HA -0.158 nan 4.420 nan 0.000 0.218 260 P C 1.440 178.744 177.300 0.007 0.000 1.149 260 P CA 1.231 64.309 63.100 -0.037 0.000 0.817 260 P CB 0.082 31.747 31.700 -0.058 0.000 0.785 261 Q N 1.215 121.018 119.800 0.006 0.000 2.002 261 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 261 Q C 2.272 178.318 176.000 0.077 0.000 0.988 261 Q CA 1.986 57.814 55.803 0.041 0.000 0.843 261 Q CB -0.901 27.845 28.738 0.013 0.000 0.908 261 Q HN 0.286 nan 8.270 nan 0.000 0.420 262 E N -0.574 119.649 120.200 0.038 0.000 2.114 262 E HA -0.263 4.087 4.350 0.001 0.000 0.199 262 E C 1.864 178.483 176.600 0.031 0.000 1.008 262 E CA 1.518 57.935 56.400 0.029 0.000 0.810 262 E CB -0.272 29.435 29.700 0.013 0.000 0.739 262 E HN 0.373 nan 8.360 nan 0.000 0.456 263 M N 0.052 119.669 119.600 0.028 0.000 2.156 263 M HA -0.134 4.346 4.480 0.001 0.000 0.264 263 M C 2.045 178.365 176.300 0.034 0.000 1.067 263 M CA 1.430 56.738 55.300 0.013 0.000 1.131 263 M CB -0.499 32.085 32.600 -0.027 0.000 1.368 263 M HN 0.123 nan 8.290 nan 0.000 0.416 264 Y N 0.967 121.235 120.300 -0.053 0.000 2.165 264 Y HA -0.262 4.288 4.550 0.001 0.000 0.286 264 Y C 1.712 177.598 175.900 -0.023 0.000 1.155 264 Y CA 2.378 60.454 58.100 -0.040 0.000 1.164 264 Y CB -0.569 37.868 38.460 -0.038 0.000 0.978 264 Y HN 0.324 nan 8.280 nan 0.000 0.513 265 D N 0.378 120.797 120.400 0.032 0.000 2.104 265 D HA -0.231 4.410 4.640 0.001 0.000 0.194 265 D C 2.307 178.543 176.300 -0.107 0.000 0.994 265 D CA 2.054 56.022 54.000 -0.054 0.000 0.830 265 D CB -0.472 40.340 40.800 0.021 0.000 0.959 265 D HN 0.472 nan 8.370 nan 0.000 0.452 266 I N 0.452 120.987 120.570 -0.059 0.000 2.208 266 I HA -0.241 3.929 4.170 0.001 0.000 0.245 266 I C 2.297 178.376 176.117 -0.063 0.000 1.097 266 I CA 0.730 62.005 61.300 -0.041 0.000 1.363 266 I CB -0.134 37.864 38.000 -0.004 0.000 1.051 266 I HN 0.008 nan 8.210 nan 0.000 0.413 267 L N 0.043 121.203 121.223 -0.104 0.000 2.362 267 L HA -0.183 4.157 4.340 0.001 0.000 0.219 267 L C 2.084 178.855 176.870 -0.164 0.000 1.134 267 L CA 1.211 55.982 54.840 -0.114 0.000 0.807 267 L CB -0.533 41.447 42.059 -0.132 0.000 0.927 267 L HN 0.430 nan 8.230 nan 0.000 0.447 268 N N -0.684 117.868 118.700 -0.246 0.000 2.463 268 N HA -0.009 4.732 4.740 0.001 0.000 0.183 268 N C 1.444 176.862 175.510 -0.153 0.000 1.064 268 N CA 0.203 53.096 53.050 -0.261 0.000 0.879 268 N CB 0.597 38.791 38.487 -0.488 0.000 1.148 268 N HN 0.257 nan 8.380 nan 0.000 0.451 269 K N -0.036 120.277 120.400 -0.145 0.000 2.387 269 K HA 0.195 4.515 4.320 0.001 0.000 0.197 269 K C 0.979 177.450 176.600 -0.216 0.000 1.127 269 K CA 0.255 56.451 56.287 -0.152 0.000 0.950 269 K CB 0.704 33.120 32.500 -0.139 0.000 1.017 269 K HN -0.119 nan 8.250 nan 0.000 0.519 270 K N 0.555 120.866 120.400 -0.149 0.000 2.374 270 K HA 0.238 4.559 4.320 0.001 0.000 0.202 270 K C 0.228 176.896 176.600 0.113 0.000 1.040 270 K CA -0.088 56.126 56.287 -0.121 0.000 1.085 270 K CB 1.086 33.575 32.500 -0.018 0.000 0.873 270 K HN -0.057 nan 8.250 nan 0.000 0.539 271 S N -0.638 115.103 115.700 0.069 0.000 2.448 271 S HA 0.551 5.021 4.470 0.001 0.000 0.271 271 S C 0.840 175.535 174.600 0.158 0.000 1.145 271 S CA -0.208 58.063 58.200 0.119 0.000 1.022 271 S CB 0.434 63.670 63.200 0.060 0.000 1.202 271 S HN 0.448 nan 8.310 nan 0.000 0.479 272 G N 0.445 109.327 108.800 0.137 0.000 2.614 272 G HA2 -0.296 3.664 3.960 0.001 0.000 0.303 272 G HA3 -0.296 3.664 3.960 0.001 0.000 0.303 272 G C 0.913 175.930 174.900 0.195 0.000 1.270 272 G CA 0.303 45.499 45.100 0.161 0.000 0.988 272 G HN 0.705 nan 8.290 nan 0.000 0.551 273 V N 0.119 120.158 119.914 0.209 0.000 2.287 273 V HA -0.220 3.900 4.120 0.001 0.000 0.248 273 V C 2.265 178.477 176.094 0.196 0.000 1.053 273 V CA 3.113 65.522 62.300 0.181 0.000 1.027 273 V CB -1.042 30.860 31.823 0.133 0.000 0.646 273 V HN 0.597 nan 8.190 nan 0.000 0.447 274 Y N 1.448 121.805 120.300 0.095 0.000 2.081 274 Y HA -0.244 4.307 4.550 0.001 0.000 0.280 274 Y C 2.343 178.312 175.900 0.116 0.000 1.163 274 Y CA 2.115 60.272 58.100 0.095 0.000 1.135 274 Y CB -0.810 37.687 38.460 0.062 0.000 0.970 274 Y HN 0.224 nan 8.280 nan 0.000 0.498 275 G N 0.264 109.272 108.800 0.347 0.000 2.446 275 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 275 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 275 G C 1.655 176.662 174.900 0.179 0.000 1.168 275 G CA 1.308 46.559 45.100 0.252 0.000 0.771 275 G HN 0.460 nan 8.290 nan 0.000 0.551 276 L N 1.405 122.739 121.223 0.184 0.000 2.079 276 L HA -0.081 4.260 4.340 0.001 0.000 0.210 276 L C 2.708 179.768 176.870 0.317 0.000 1.081 276 L CA 1.485 56.451 54.840 0.210 0.000 0.752 276 L CB -0.248 41.891 42.059 0.132 0.000 0.896 276 L HN 0.407 nan 8.230 nan 0.000 0.433 277 S N -1.329 114.502 115.700 0.219 0.000 2.679 277 S HA 0.103 4.573 4.470 0.001 0.000 0.233 277 S C 0.692 175.365 174.600 0.123 0.000 0.951 277 S CA -0.436 57.922 58.200 0.264 0.000 0.973 277 S CB -0.186 63.151 63.200 0.228 0.000 0.778 277 S HN 0.363 nan 8.310 nan 0.000 0.477 278 K N 0.199 120.635 120.400 0.060 0.000 3.193 278 K HA -0.192 4.129 4.320 0.001 0.000 0.294 278 K C 0.801 177.312 176.600 -0.148 0.000 1.185 278 K CA 0.488 56.754 56.287 -0.034 0.000 0.866 278 K CB -2.234 30.224 32.500 -0.071 0.000 1.227 278 K HN 1.100 nan 8.250 nan 0.000 0.467 279 G N -0.421 108.127 108.800 -0.419 0.000 2.131 279 G HA2 -0.321 3.640 3.960 0.001 0.000 0.201 279 G HA3 -0.321 3.640 3.960 0.001 0.000 0.201 279 G C 0.308 174.941 174.900 -0.445 0.000 1.000 279 G CA 0.176 44.752 45.100 -0.873 0.000 0.680 279 G HN 0.267 nan 8.290 nan 0.000 0.514 280 F N 1.241 120.978 119.950 -0.354 0.000 2.074 280 F HA 0.538 5.066 4.527 0.001 0.000 0.293 280 F C 1.277 177.013 175.800 -0.108 0.000 1.116 280 F CA 1.931 59.839 58.000 -0.153 0.000 1.212 280 F CB 0.230 39.193 39.000 -0.062 0.000 0.998 280 F HN 0.537 nan 8.300 nan 0.000 0.471 281 S N -1.923 113.693 115.700 -0.140 0.000 2.587 281 S HA 0.396 4.867 4.470 0.001 0.000 0.269 281 S C 0.079 174.730 174.600 0.085 0.000 1.154 281 S CA -0.113 58.019 58.200 -0.114 0.000 0.824 281 S CB 0.918 63.965 63.200 -0.255 0.000 1.118 281 S HN 0.326 nan 8.310 nan 0.000 0.462 282 S N 0.699 116.485 115.700 0.143 0.000 2.540 282 S HA 0.264 4.735 4.470 0.001 0.000 0.222 282 S C -0.088 174.557 174.600 0.075 0.000 1.008 282 S CA -0.033 58.267 58.200 0.167 0.000 0.939 282 S CB -0.037 63.278 63.200 0.192 0.000 0.865 282 S HN 0.630 nan 8.310 nan 0.000 0.499 283 D N 1.895 122.312 120.400 0.028 0.000 2.325 283 D HA 0.244 4.885 4.640 0.001 0.000 0.251 283 D C 1.086 177.366 176.300 -0.033 0.000 1.196 283 D CA -0.300 53.697 54.000 -0.005 0.000 0.866 283 D CB 0.793 41.581 40.800 -0.020 0.000 1.101 283 D HN -0.040 nan 8.370 nan 0.000 0.476 284 M N 3.838 123.390 119.600 -0.079 0.000 2.202 284 M HA -0.172 4.308 4.480 0.001 0.000 0.262 284 M C 1.802 178.030 176.300 -0.121 0.000 1.063 284 M CA 1.334 56.525 55.300 -0.181 0.000 1.097 284 M CB -0.442 31.946 32.600 -0.353 0.000 1.382 284 M HN 0.557 nan 8.290 nan 0.000 0.413 285 R N -1.445 119.013 120.500 -0.071 0.000 2.236 285 R HA -0.057 4.284 4.340 0.001 0.000 0.208 285 R C 1.125 177.420 176.300 -0.009 0.000 1.036 285 R CA 1.002 57.076 56.100 -0.043 0.000 1.001 285 R CB -0.650 29.629 30.300 -0.035 0.000 0.896 285 R HN 0.194 nan 8.270 nan 0.000 0.464 286 D N 1.506 121.905 120.400 -0.001 0.000 2.178 286 D HA -0.046 4.595 4.640 0.001 0.000 0.201 286 D C 1.891 178.289 176.300 0.162 0.000 0.980 286 D CA 0.958 54.982 54.000 0.041 0.000 0.842 286 D CB 0.002 40.776 40.800 -0.043 0.000 0.948 286 D HN 0.270 nan 8.370 nan 0.000 0.472 287 I N 0.421 121.059 120.570 0.114 0.000 2.333 287 I HA -0.162 4.009 4.170 0.001 0.000 0.246 287 I C 2.371 178.504 176.117 0.026 0.000 1.106 287 I CA 0.689 62.050 61.300 0.102 0.000 1.411 287 I CB -0.042 37.975 38.000 0.028 0.000 1.082 287 I HN -0.054 nan 8.210 nan 0.000 0.420 288 E N 1.212 121.404 120.200 -0.014 0.000 2.070 288 E HA -0.343 4.008 4.350 0.001 0.000 0.197 288 E C 2.066 178.665 176.600 -0.001 0.000 1.004 288 E CA 1.981 58.366 56.400 -0.025 0.000 0.805 288 E CB -0.066 29.609 29.700 -0.041 0.000 0.744 288 E HN 0.462 nan 8.360 nan 0.000 0.451 289 E N -0.139 120.072 120.200 0.019 0.000 2.058 289 E HA -0.252 4.099 4.350 0.001 0.000 0.194 289 E C 1.919 178.542 176.600 0.038 0.000 0.997 289 E CA 1.431 57.849 56.400 0.029 0.000 0.801 289 E CB -0.276 29.450 29.700 0.043 0.000 0.746 289 E HN 0.345 nan 8.360 nan 0.000 0.450 290 A N 0.891 123.750 122.820 0.065 0.000 1.930 290 A HA -0.003 4.318 4.320 0.001 0.000 0.217 290 A C 2.385 179.961 177.584 -0.013 0.000 1.175 290 A CA 1.625 53.682 52.037 0.033 0.000 0.627 290 A CB -0.717 18.294 19.000 0.018 0.000 0.815 290 A HN 0.445 nan 8.150 nan 0.000 0.443 291 A N -0.282 122.529 122.820 -0.016 0.000 1.898 291 A HA 0.002 4.323 4.320 0.001 0.000 0.216 291 A C 2.072 179.644 177.584 -0.019 0.000 1.181 291 A CA 1.382 53.403 52.037 -0.028 0.000 0.620 291 A CB -0.545 18.433 19.000 -0.037 0.000 0.819 291 A HN 0.452 nan 8.150 nan 0.000 0.442 292 L N -0.928 120.288 121.223 -0.011 0.000 2.275 292 L HA -0.095 4.246 4.340 0.001 0.000 0.215 292 L C 2.002 178.868 176.870 -0.006 0.000 1.119 292 L CA 1.061 55.896 54.840 -0.009 0.000 0.790 292 L CB -0.165 41.890 42.059 -0.006 0.000 0.919 292 L HN 0.305 nan 8.230 nan 0.000 0.443 293 K N -0.360 120.038 120.400 -0.003 0.000 2.444 293 K HA 0.138 4.459 4.320 0.001 0.000 0.193 293 K C 1.199 177.795 176.600 -0.007 0.000 1.024 293 K CA 0.573 56.859 56.287 -0.002 0.000 1.077 293 K CB 0.369 32.873 32.500 0.006 0.000 0.833 293 K HN 0.363 nan 8.250 nan 0.000 0.517 294 G N 1.821 110.614 108.800 -0.011 0.000 2.179 294 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 294 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 294 G C -0.251 174.641 174.900 -0.013 0.000 0.990 294 G CA -0.085 45.008 45.100 -0.011 0.000 0.646 294 G HN 0.456 nan 8.290 nan 0.000 0.517 295 D N 0.964 121.351 120.400 -0.022 0.000 2.389 295 D HA 0.130 4.771 4.640 0.001 0.000 0.263 295 D C 1.459 177.759 176.300 -0.001 0.000 1.255 295 D CA -0.015 53.970 54.000 -0.025 0.000 0.914 295 D CB 0.522 41.278 40.800 -0.072 0.000 1.116 295 D HN 0.257 nan 8.370 nan 0.000 0.502 296 E N 3.762 123.981 120.200 0.031 0.000 2.118 296 E HA -0.196 4.155 4.350 0.001 0.000 0.195 296 E C 1.581 178.229 176.600 0.080 0.000 0.992 296 E CA 0.743 57.174 56.400 0.052 0.000 0.804 296 E CB -0.197 29.549 29.700 0.077 0.000 0.741 296 E HN 0.748 nan 8.360 nan 0.000 0.458 297 W N 0.428 121.677 121.300 -0.084 0.000 2.381 297 W HA -0.197 4.463 4.660 0.001 0.000 0.301 297 W C 2.028 178.499 176.519 -0.079 0.000 1.205 297 W CA 0.968 58.263 57.345 -0.084 0.000 1.285 297 W CB -0.171 29.224 29.460 -0.109 0.000 1.133 297 W HN 0.092 nan 8.180 nan 0.000 0.521 298 C N 0.591 119.838 119.300 -0.088 0.000 2.446 298 C HA -0.135 4.326 4.460 0.001 0.000 0.277 298 C C 2.584 177.474 174.990 -0.165 0.000 1.275 298 C CA 1.063 59.992 59.018 -0.149 0.000 1.727 298 C CB -1.108 26.579 27.740 -0.087 0.000 2.010 298 C HN 0.282 nan 8.230 nan 0.000 0.486 299 K N 0.265 120.591 120.400 -0.122 0.000 2.127 299 K HA -0.241 4.080 4.320 0.001 0.000 0.208 299 K C 1.796 178.305 176.600 -0.152 0.000 1.047 299 K CA 1.417 57.642 56.287 -0.104 0.000 0.927 299 K CB -0.365 32.093 32.500 -0.070 0.000 0.716 299 K HN 0.365 nan 8.250 nan 0.000 0.450 300 L N 0.412 121.470 121.223 -0.274 0.000 2.044 300 L HA -0.139 4.201 4.340 0.001 0.000 0.205 300 L C 1.982 178.654 176.870 -0.329 0.000 1.075 300 L CA 1.293 55.917 54.840 -0.361 0.000 0.747 300 L CB -0.203 41.471 42.059 -0.641 0.000 0.903 300 L HN -0.096 nan 8.230 nan 0.000 0.435 301 V N -0.480 119.200 119.914 -0.390 0.000 2.287 301 V HA -0.297 3.823 4.120 0.001 0.000 0.248 301 V C 2.479 178.531 176.094 -0.069 0.000 1.053 301 V CA 1.720 63.887 62.300 -0.221 0.000 1.027 301 V CB -0.916 30.799 31.823 -0.179 0.000 0.646 301 V HN 0.458 nan 8.190 nan 0.000 0.447 302 L N 0.494 121.668 121.223 -0.082 0.000 1.971 302 L HA -0.224 4.116 4.340 0.001 0.000 0.215 302 L C 2.467 179.384 176.870 0.078 0.000 1.072 302 L CA 2.077 56.907 54.840 -0.016 0.000 0.758 302 L CB -1.069 40.965 42.059 -0.042 0.000 0.889 302 L HN 0.397 nan 8.230 nan 0.000 0.433 303 E N -0.646 119.572 120.200 0.030 0.000 2.097 303 E HA -0.266 4.084 4.350 0.001 0.000 0.196 303 E C 2.276 178.953 176.600 0.128 0.000 1.000 303 E CA 1.784 58.232 56.400 0.079 0.000 0.804 303 E CB -0.244 29.460 29.700 0.007 0.000 0.740 303 E HN 0.572 nan 8.360 nan 0.000 0.454 304 I N 0.073 120.688 120.570 0.075 0.000 2.142 304 I HA -0.307 3.863 4.170 0.001 0.000 0.240 304 I C 2.331 178.567 176.117 0.198 0.000 1.078 304 I CA 1.199 62.567 61.300 0.113 0.000 1.343 304 I CB -0.312 37.716 38.000 0.045 0.000 1.046 304 I HN 0.135 nan 8.210 nan 0.000 0.405 305 Y N 2.042 122.376 120.300 0.057 0.000 2.030 305 Y HA -0.390 4.160 4.550 0.001 0.000 0.274 305 Y C 2.373 178.322 175.900 0.082 0.000 1.153 305 Y CA 2.207 60.347 58.100 0.065 0.000 1.115 305 Y CB -0.386 38.102 38.460 0.046 0.000 0.969 305 Y HN 0.235 nan 8.280 nan 0.000 0.488 306 D N -0.916 119.662 120.400 0.297 0.000 2.106 306 D HA -0.275 4.366 4.640 0.001 0.000 0.191 306 D C 1.994 178.346 176.300 0.087 0.000 0.997 306 D CA 1.890 56.013 54.000 0.205 0.000 0.834 306 D CB -1.197 39.758 40.800 0.258 0.000 0.956 306 D HN 0.468 nan 8.370 nan 0.000 0.448 307 Y N 1.791 122.061 120.300 -0.050 0.000 2.062 307 Y HA -0.297 4.253 4.550 0.001 0.000 0.276 307 Y C 2.472 178.223 175.900 -0.249 0.000 1.189 307 Y CA 2.025 59.962 58.100 -0.271 0.000 1.130 307 Y CB -0.276 38.108 38.460 -0.126 0.000 0.959 307 Y HN -0.145 nan 8.280 nan 0.000 0.499 308 R N -0.102 120.298 120.500 -0.166 0.000 2.115 308 R HA -0.120 4.221 4.340 0.001 0.000 0.230 308 R C 2.319 178.561 176.300 -0.096 0.000 1.111 308 R CA 1.549 57.531 56.100 -0.197 0.000 0.976 308 R CB -0.385 29.897 30.300 -0.031 0.000 0.870 308 R HN 0.486 nan 8.270 nan 0.000 0.445 309 I N 0.449 120.966 120.570 -0.089 0.000 2.163 309 I HA -0.286 3.885 4.170 0.001 0.000 0.243 309 I C 2.540 178.638 176.117 -0.032 0.000 1.085 309 I CA 1.478 62.765 61.300 -0.022 0.000 1.347 309 I CB -0.389 37.619 38.000 0.014 0.000 1.044 309 I HN 0.213 nan 8.210 nan 0.000 0.408 310 A N 0.578 123.317 122.820 -0.134 0.000 1.940 310 A HA -0.241 4.080 4.320 0.001 0.000 0.219 310 A C 2.304 179.756 177.584 -0.220 0.000 1.176 310 A CA 1.766 53.706 52.037 -0.161 0.000 0.631 310 A CB -0.476 18.299 19.000 -0.375 0.000 0.814 310 A HN 0.348 nan 8.150 nan 0.000 0.446 311 K N -1.890 118.277 120.400 -0.389 0.000 2.097 311 K HA -0.100 4.220 4.320 0.001 0.000 0.205 311 K C 1.811 178.187 176.600 -0.372 0.000 1.050 311 K CA 1.441 57.477 56.287 -0.419 0.000 0.938 311 K CB -0.297 31.844 32.500 -0.599 0.000 0.718 311 K HN 0.586 nan 8.250 nan 0.000 0.442 312 Y N 1.162 121.265 120.300 -0.327 0.000 2.163 312 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 312 Y C 2.011 177.682 175.900 -0.382 0.000 1.136 312 Y CA 1.224 59.056 58.100 -0.447 0.000 1.147 312 Y CB -0.200 38.009 38.460 -0.418 0.000 0.987 312 Y HN -0.041 nan 8.280 nan 0.000 0.509 313 I N -0.748 119.805 120.570 -0.029 0.000 2.151 313 I HA -0.333 3.838 4.170 0.001 0.000 0.243 313 I C 2.671 178.799 176.117 0.018 0.000 1.080 313 I CA 1.627 62.938 61.300 0.018 0.000 1.339 313 I CB -1.045 36.973 38.000 0.031 0.000 1.039 313 I HN 0.277 nan 8.210 nan 0.000 0.409 314 G N 0.433 109.234 108.800 0.002 0.000 2.446 314 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 314 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 314 G C 1.875 176.776 174.900 0.002 0.000 1.168 314 G CA 0.913 46.047 45.100 0.056 0.000 0.771 314 G HN 0.510 nan 8.290 nan 0.000 0.551 315 A N -0.091 122.655 122.820 -0.124 0.000 1.908 315 A HA -0.025 4.296 4.320 0.001 0.000 0.218 315 A C 2.303 179.928 177.584 0.068 0.000 1.181 315 A CA 1.696 53.654 52.037 -0.131 0.000 0.627 315 A CB -0.582 18.193 19.000 -0.375 0.000 0.818 315 A HN 0.381 nan 8.150 nan 0.000 0.445 316 Y N -0.523 119.776 120.300 -0.002 0.000 2.337 316 Y HA 0.133 4.684 4.550 0.001 0.000 0.293 316 Y C 2.921 178.806 175.900 -0.025 0.000 1.123 316 Y CA -0.120 57.978 58.100 -0.003 0.000 1.201 316 Y CB -1.198 37.275 38.460 0.022 0.000 1.011 316 Y HN 0.340 nan 8.280 nan 0.000 0.545 317 A N 0.385 123.289 122.820 0.139 0.000 1.917 317 A HA -0.216 4.105 4.320 0.001 0.000 0.219 317 A C 2.543 180.152 177.584 0.041 0.000 1.182 317 A CA 2.327 54.397 52.037 0.055 0.000 0.633 317 A CB -1.135 17.885 19.000 0.033 0.000 0.819 317 A HN 0.367 nan 8.150 nan 0.000 0.448 318 A N -0.393 122.462 122.820 0.057 0.000 1.898 318 A HA 0.194 4.515 4.320 0.001 0.000 0.216 318 A C 2.508 180.108 177.584 0.027 0.000 1.181 318 A CA 2.012 54.072 52.037 0.040 0.000 0.620 318 A CB -1.009 18.013 19.000 0.037 0.000 0.819 318 A HN 1.132 nan 8.150 nan 0.000 0.442 319 A N -0.742 122.109 122.820 0.052 0.000 1.940 319 A HA -0.102 4.219 4.320 0.001 0.000 0.219 319 A C 2.111 179.673 177.584 -0.038 0.000 1.176 319 A CA 1.898 53.945 52.037 0.017 0.000 0.631 319 A CB -0.446 18.580 19.000 0.044 0.000 0.814 319 A HN 0.519 nan 8.150 nan 0.000 0.446 320 M N -1.693 117.878 119.600 -0.048 0.000 2.502 320 M HA 0.125 4.606 4.480 0.001 0.000 0.243 320 M C 0.639 176.889 176.300 -0.083 0.000 1.130 320 M CA 0.277 55.514 55.300 -0.105 0.000 1.055 320 M CB 0.225 32.736 32.600 -0.148 0.000 1.457 320 M HN 0.459 nan 8.290 nan 0.000 0.488 321 N N 1.582 120.259 118.700 -0.038 0.000 2.740 321 N HA -0.118 4.623 4.740 0.001 0.000 0.248 321 N C -0.564 174.932 175.510 -0.023 0.000 1.062 321 N CA 1.139 54.177 53.050 -0.019 0.000 0.704 321 N CB -0.943 37.537 38.487 -0.011 0.000 0.968 321 N HN 0.665 nan 8.380 nan 0.000 0.547 322 G N -2.427 106.354 108.800 -0.032 0.000 2.352 322 G HA2 0.423 4.383 3.960 0.001 0.000 0.305 322 G HA3 0.423 4.383 3.960 0.001 0.000 0.305 322 G C -1.542 173.330 174.900 -0.047 0.000 1.537 322 G CA -0.313 44.766 45.100 -0.035 0.000 0.959 322 G HN 0.797 nan 8.290 nan 0.000 0.668 323 V N 0.596 120.483 119.914 -0.045 0.000 2.656 323 V HA 0.582 4.703 4.120 0.001 0.000 0.307 323 V C -0.242 175.830 176.094 -0.036 0.000 1.051 323 V CA -0.707 61.567 62.300 -0.044 0.000 0.893 323 V CB 2.001 33.796 31.823 -0.047 0.000 0.999 323 V HN 0.775 nan 8.190 nan 0.000 0.426 324 D N 2.048 122.431 120.400 -0.027 0.000 2.379 324 D HA 0.436 5.076 4.640 0.001 0.000 0.218 324 D C 0.539 176.831 176.300 -0.013 0.000 1.006 324 D CA 1.113 55.107 54.000 -0.011 0.000 0.893 324 D CB 1.565 42.370 40.800 0.008 0.000 1.019 324 D HN 0.730 nan 8.370 nan 0.000 0.503 325 A N 0.324 123.132 122.820 -0.020 0.000 2.589 325 A HA 0.641 4.962 4.320 0.001 0.000 0.296 325 A C -1.536 176.022 177.584 -0.044 0.000 1.062 325 A CA -0.564 51.459 52.037 -0.024 0.000 0.686 325 A CB 1.240 20.232 19.000 -0.014 0.000 1.282 325 A HN 0.001 nan 8.150 nan 0.000 0.404 326 I N 1.354 121.883 120.570 -0.068 0.000 2.465 326 I HA 0.527 4.698 4.170 0.001 0.000 0.291 326 I C -0.836 175.163 176.117 -0.197 0.000 1.014 326 I CA -1.018 60.191 61.300 -0.151 0.000 1.093 326 I CB 2.106 39.988 38.000 -0.197 0.000 1.267 326 I HN 0.338 nan 8.210 nan 0.000 0.431 327 V N 6.121 125.898 119.914 -0.228 0.000 2.448 327 V HA 0.432 4.552 4.120 0.001 0.000 0.295 327 V C -0.578 175.354 176.094 -0.269 0.000 1.025 327 V CA -0.598 61.603 62.300 -0.165 0.000 0.859 327 V CB 1.465 33.258 31.823 -0.050 0.000 0.988 327 V HN 0.352 nan 8.190 nan 0.000 0.431 328 F N 2.535 122.510 119.950 0.042 0.000 2.421 328 F HA 0.762 5.290 4.527 0.001 0.000 0.337 328 F C 0.607 176.413 175.800 0.010 0.000 1.105 328 F CA -0.019 58.001 58.000 0.033 0.000 1.049 328 F CB 2.067 41.086 39.000 0.031 0.000 1.139 328 F HN 0.538 nan 8.300 nan 0.000 0.479 329 T N 1.279 115.933 114.554 0.168 0.000 2.711 329 T HA 0.715 5.065 4.350 0.001 0.000 0.302 329 T C -1.044 173.592 174.700 -0.107 0.000 1.373 329 T CA 0.211 62.338 62.100 0.046 0.000 1.000 329 T CB 1.036 69.934 68.868 0.049 0.000 1.483 329 T HN 1.557 nan 8.240 nan 0.000 0.499 330 A N -0.523 122.192 122.820 -0.174 0.000 3.682 330 A HA 0.202 4.523 4.320 0.001 0.000 0.628 330 A C 1.411 178.896 177.584 -0.165 0.000 0.718 330 A CA 0.842 52.681 52.037 -0.330 0.000 0.282 330 A CB -1.916 16.501 19.000 -0.971 0.000 3.621 330 A HN 2.233 nan 8.150 nan 0.000 0.523 331 G N -1.201 107.514 108.800 -0.141 0.000 2.703 331 G HA2 -0.161 3.799 3.960 0.001 0.000 0.222 331 G HA3 -0.161 3.799 3.960 0.001 0.000 0.222 331 G C 1.519 176.394 174.900 -0.042 0.000 1.183 331 G CA 2.890 47.950 45.100 -0.066 0.000 0.775 331 G HN 1.809 nan 8.290 nan 0.000 0.615 332 V N 0.982 120.879 119.914 -0.028 0.000 2.426 332 V HA 0.117 4.237 4.120 0.001 0.000 0.242 332 V C 3.137 179.231 176.094 0.001 0.000 1.036 332 V CA 1.602 63.904 62.300 0.004 0.000 1.044 332 V CB -0.930 30.938 31.823 0.076 0.000 0.688 332 V HN 0.484 nan 8.190 nan 0.000 0.462 333 G N 0.001 108.817 108.800 0.026 0.000 2.475 333 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 333 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 333 G C 1.404 176.327 174.900 0.038 0.000 1.125 333 G CA 1.063 46.209 45.100 0.077 0.000 0.755 333 G HN 0.606 nan 8.290 nan 0.000 0.565 334 E N -0.122 120.085 120.200 0.011 0.000 2.318 334 E HA 0.045 4.395 4.350 0.001 0.000 0.193 334 E C 1.260 177.853 176.600 -0.011 0.000 0.998 334 E CA 0.332 56.738 56.400 0.010 0.000 0.859 334 E CB 0.198 29.901 29.700 0.004 0.000 0.812 334 E HN 0.337 nan 8.360 nan 0.000 0.492 335 N N -0.259 118.425 118.700 -0.026 0.000 2.143 335 N HA 0.015 4.756 4.740 0.001 0.000 0.222 335 N C -0.406 175.079 175.510 -0.042 0.000 1.264 335 N CA 0.154 53.186 53.050 -0.030 0.000 0.897 335 N CB 1.592 40.064 38.487 -0.025 0.000 1.092 335 N HN -0.150 nan 8.380 nan 0.000 0.516 336 S N 2.000 117.664 115.700 -0.060 0.000 2.516 336 S HA 0.395 4.865 4.470 0.001 0.000 0.268 336 S C -2.034 172.505 174.600 -0.102 0.000 1.251 336 S CA -1.539 56.619 58.200 -0.069 0.000 1.153 336 S CB 1.146 64.309 63.200 -0.061 0.000 1.009 336 S HN -0.133 nan 8.310 nan 0.000 0.479 337 P HA 0.024 nan 4.420 nan 0.000 0.221 337 P C 1.205 178.455 177.300 -0.083 0.000 1.150 337 P CA 0.678 63.726 63.100 -0.087 0.000 0.800 337 P CB 0.104 31.773 31.700 -0.050 0.000 0.787 338 I N -1.200 119.334 120.570 -0.061 0.000 2.202 338 I HA -0.217 3.953 4.170 0.001 0.000 0.242 338 I C 2.089 178.183 176.117 -0.039 0.000 1.091 338 I CA 1.587 62.862 61.300 -0.040 0.000 1.368 338 I CB -1.107 36.877 38.000 -0.028 0.000 1.058 338 I HN -0.028 nan 8.210 nan 0.000 0.410 339 T N 0.450 114.972 114.554 -0.054 0.000 2.746 339 T HA -0.129 4.221 4.350 0.001 0.000 0.267 339 T C 2.035 176.662 174.700 -0.122 0.000 1.039 339 T CA 1.186 63.269 62.100 -0.028 0.000 1.142 339 T CB -0.178 68.696 68.868 0.009 0.000 0.866 339 T HN 0.271 nan 8.240 nan 0.000 0.444 340 R N 0.778 121.093 120.500 -0.309 0.000 2.096 340 R HA -0.054 4.286 4.340 0.001 0.000 0.235 340 R C 2.565 178.754 176.300 -0.184 0.000 1.127 340 R CA 1.065 56.825 56.100 -0.566 0.000 0.968 340 R CB -0.185 29.719 30.300 -0.660 0.000 0.861 340 R HN 0.372 nan 8.270 nan 0.000 0.440 341 E N 1.129 121.278 120.200 -0.085 0.000 2.046 341 E HA -0.195 4.156 4.350 0.001 0.000 0.190 341 E C 1.380 178.011 176.600 0.050 0.000 0.982 341 E CA 1.387 57.785 56.400 -0.003 0.000 0.800 341 E CB -0.037 29.657 29.700 -0.011 0.000 0.756 341 E HN 0.146 nan 8.360 nan 0.000 0.449 342 D N -0.206 120.232 120.400 0.063 0.000 2.097 342 D HA -0.134 4.506 4.640 0.001 0.000 0.195 342 D C 2.070 178.538 176.300 0.279 0.000 0.989 342 D CA 1.406 55.486 54.000 0.134 0.000 0.827 342 D CB 0.014 40.904 40.800 0.150 0.000 0.966 342 D HN 0.020 nan 8.370 nan 0.000 0.456 343 V N -0.217 119.856 119.914 0.265 0.000 2.332 343 V HA -0.286 3.835 4.120 0.001 0.000 0.248 343 V C 2.586 178.917 176.094 0.396 0.000 1.055 343 V CA 1.585 64.096 62.300 0.352 0.000 1.038 343 V CB -0.398 31.611 31.823 0.311 0.000 0.651 343 V HN 0.447 nan 8.190 nan 0.000 0.450 344 C N 0.495 119.966 119.300 0.287 0.000 2.481 344 C HA -0.037 4.424 4.460 0.001 0.000 0.275 344 C C 3.104 178.214 174.990 0.200 0.000 1.419 344 C CA 0.786 59.952 59.018 0.246 0.000 1.773 344 C CB -1.190 26.668 27.740 0.197 0.000 1.862 344 C HN 0.777 nan 8.230 nan 0.000 0.530 345 S N -0.033 115.758 115.700 0.152 0.000 2.419 345 S HA -0.172 4.299 4.470 0.001 0.000 0.233 345 S C 1.339 175.953 174.600 0.023 0.000 1.016 345 S CA 1.215 59.430 58.200 0.026 0.000 0.974 345 S CB -0.813 62.328 63.200 -0.098 0.000 0.786 345 S HN 0.692 nan 8.310 nan 0.000 0.492 346 Y N 1.235 121.627 120.300 0.152 0.000 2.583 346 Y HA 0.367 4.918 4.550 0.001 0.000 0.293 346 Y C 1.545 177.633 175.900 0.312 0.000 1.157 346 Y CA 0.301 58.513 58.100 0.186 0.000 1.315 346 Y CB -0.128 38.434 38.460 0.170 0.000 1.021 346 Y HN 0.264 nan 8.280 nan 0.000 0.536 347 L N -0.047 121.411 121.223 0.392 0.000 2.959 347 L HA 0.118 4.459 4.340 0.001 0.000 0.259 347 L C 1.710 178.648 176.870 0.112 0.000 1.185 347 L CA 0.079 55.092 54.840 0.288 0.000 0.998 347 L CB 0.021 42.177 42.059 0.162 0.000 1.337 347 L HN 0.276 nan 8.230 nan 0.000 0.555 348 E N 1.090 121.405 120.200 0.192 0.000 2.274 348 E HA -0.219 4.131 4.350 0.001 0.000 0.194 348 E C 1.935 178.591 176.600 0.094 0.000 0.996 348 E CA 0.886 57.347 56.400 0.101 0.000 0.840 348 E CB -0.365 29.392 29.700 0.095 0.000 0.772 348 E HN 0.610 nan 8.360 nan 0.000 0.491 349 F N 0.759 120.734 119.950 0.042 0.000 2.408 349 F HA 0.045 4.572 4.527 0.001 0.000 0.300 349 F C 1.647 177.466 175.800 0.032 0.000 1.090 349 F CA 0.587 58.608 58.000 0.034 0.000 1.427 349 F CB -0.121 38.901 39.000 0.037 0.000 1.070 349 F HN -0.096 nan 8.300 nan 0.000 0.549 350 L N 0.616 121.384 121.223 -0.758 0.000 2.567 350 L HA 0.363 4.704 4.340 0.001 0.000 0.225 350 L C 1.605 178.328 176.870 -0.245 0.000 1.119 350 L CA 0.588 55.067 54.840 -0.602 0.000 0.871 350 L CB -0.282 41.372 42.059 -0.675 0.000 1.036 350 L HN 0.523 nan 8.230 nan 0.000 0.459 351 G N 0.477 109.189 108.800 -0.146 0.000 2.130 351 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 351 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 351 G C -0.019 174.857 174.900 -0.041 0.000 0.999 351 G CA -0.207 44.855 45.100 -0.063 0.000 0.686 351 G HN 0.053 nan 8.290 nan 0.000 0.515 352 V N 0.887 120.777 119.914 -0.040 0.000 2.385 352 V HA 0.542 4.662 4.120 0.001 0.000 0.269 352 V C 0.466 176.577 176.094 0.028 0.000 1.043 352 V CA 0.064 62.364 62.300 0.001 0.000 0.906 352 V CB 1.315 33.146 31.823 0.014 0.000 0.995 352 V HN 0.322 nan 8.190 nan 0.000 0.467 353 K N 4.742 125.161 120.400 0.031 0.000 2.443 353 K HA 0.601 4.922 4.320 0.001 0.000 0.252 353 K C -1.433 175.192 176.600 0.042 0.000 0.933 353 K CA -0.887 55.421 56.287 0.036 0.000 0.792 353 K CB 2.372 34.887 32.500 0.025 0.000 1.185 353 K HN 0.315 nan 8.250 nan 0.000 0.425 354 L N 1.662 122.912 121.223 0.045 0.000 2.379 354 L HA 0.244 4.585 4.340 0.001 0.000 0.269 354 L C -0.163 176.726 176.870 0.031 0.000 1.084 354 L CA -0.079 54.788 54.840 0.046 0.000 0.802 354 L CB 0.972 43.060 42.059 0.049 0.000 1.175 354 L HN 0.532 nan 8.230 nan 0.000 0.448 355 D N 1.429 121.846 120.400 0.029 0.000 2.428 355 D HA 0.160 4.801 4.640 0.001 0.000 0.221 355 D C 0.897 177.207 176.300 0.016 0.000 1.123 355 D CA -0.111 53.901 54.000 0.020 0.000 0.869 355 D CB 0.712 41.523 40.800 0.019 0.000 1.032 355 D HN 0.389 nan 8.370 nan 0.000 0.506 356 K N 1.975 122.381 120.400 0.011 0.000 2.077 356 K HA -0.286 4.035 4.320 0.001 0.000 0.213 356 K C 1.776 178.379 176.600 0.004 0.000 1.051 356 K CA 1.778 58.068 56.287 0.006 0.000 0.929 356 K CB 0.151 32.653 32.500 0.004 0.000 0.715 356 K HN 0.569 nan 8.250 nan 0.000 0.451 357 Q N 0.588 120.392 119.800 0.005 0.000 2.002 357 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 357 Q C 2.078 178.081 176.000 0.005 0.000 0.988 357 Q CA 1.524 57.329 55.803 0.004 0.000 0.843 357 Q CB -0.187 28.554 28.738 0.005 0.000 0.908 357 Q HN 0.238 nan 8.270 nan 0.000 0.420 358 K N 0.667 121.073 120.400 0.009 0.000 2.147 358 K HA -0.140 4.181 4.320 0.001 0.000 0.205 358 K C 1.850 178.457 176.600 0.011 0.000 1.049 358 K CA 1.116 57.411 56.287 0.012 0.000 0.936 358 K CB -0.184 32.327 32.500 0.018 0.000 0.722 358 K HN 0.276 nan 8.250 nan 0.000 0.446 359 N N 0.896 119.601 118.700 0.008 0.000 2.142 359 N HA -0.171 4.569 4.740 0.001 0.000 0.186 359 N C 1.386 176.890 175.510 -0.011 0.000 1.023 359 N CA 0.959 54.008 53.050 -0.001 0.000 0.852 359 N CB 0.203 38.686 38.487 -0.005 0.000 0.998 359 N HN 0.223 nan 8.380 nan 0.000 0.424 360 E N 0.250 120.445 120.200 -0.009 0.000 2.208 360 E HA -0.125 4.225 4.350 0.001 0.000 0.193 360 E C 1.601 178.196 176.600 -0.008 0.000 0.988 360 E CA 0.628 57.021 56.400 -0.011 0.000 0.828 360 E CB 0.101 29.796 29.700 -0.009 0.000 0.763 360 E HN 0.444 nan 8.360 nan 0.000 0.478 361 E N 0.434 120.632 120.200 -0.003 0.000 2.072 361 E HA -0.071 4.279 4.350 0.001 0.000 0.190 361 E C 0.492 177.093 176.600 0.001 0.000 0.982 361 E CA 1.129 57.529 56.400 -0.000 0.000 0.803 361 E CB 0.179 29.881 29.700 0.003 0.000 0.755 361 E HN 0.152 nan 8.360 nan 0.000 0.453 362 T N 0.713 115.269 114.554 0.004 0.000 3.182 362 T HA 0.400 4.751 4.350 0.001 0.000 0.274 362 T C -0.024 174.677 174.700 0.002 0.000 0.997 362 T CA -0.049 62.056 62.100 0.008 0.000 1.082 362 T CB -0.186 68.693 68.868 0.018 0.000 1.005 362 T HN 0.048 nan 8.240 nan 0.000 0.688 363 I N 0.990 121.560 120.570 -0.001 0.000 3.042 363 I HA 0.494 4.665 4.170 0.001 0.000 0.310 363 I C -0.116 175.999 176.117 -0.004 0.000 1.117 363 I CA -1.605 59.690 61.300 -0.007 0.000 1.003 363 I CB 1.667 39.660 38.000 -0.011 0.000 1.228 363 I HN 0.488 nan 8.210 nan 0.000 0.443 364 R N 3.956 124.452 120.500 -0.007 0.000 3.502 364 R HA -0.221 4.120 4.340 0.001 0.000 0.266 364 R C 0.676 176.975 176.300 -0.003 0.000 1.077 364 R CA 0.742 56.838 56.100 -0.007 0.000 0.718 364 R CB -2.207 28.088 30.300 -0.008 0.000 1.120 364 R HN 1.225 nan 8.270 nan 0.000 0.457 365 G N -0.904 107.898 108.800 0.003 0.000 2.231 365 G HA2 -0.283 3.678 3.960 0.001 0.000 0.206 365 G HA3 -0.283 3.678 3.960 0.001 0.000 0.206 365 G C 0.203 175.112 174.900 0.016 0.000 0.996 365 G CA 0.147 45.253 45.100 0.009 0.000 0.645 365 G HN 0.283 nan 8.290 nan 0.000 0.498 366 K N 1.092 121.500 120.400 0.013 0.000 2.276 366 K HA 0.471 4.792 4.320 0.001 0.000 0.259 366 K C 0.391 177.005 176.600 0.024 0.000 1.001 366 K CA 0.555 56.852 56.287 0.016 0.000 0.927 366 K CB 0.534 33.041 32.500 0.012 0.000 0.969 366 K HN 0.603 nan 8.250 nan 0.000 0.490 367 E N -0.183 120.031 120.200 0.025 0.000 2.340 367 E HA 0.655 5.005 4.350 0.001 0.000 0.273 367 E C -0.615 175.999 176.600 0.024 0.000 0.891 367 E CA -1.041 55.375 56.400 0.028 0.000 0.757 367 E CB 2.076 31.793 29.700 0.029 0.000 1.231 367 E HN 0.662 nan 8.360 nan 0.000 0.439 368 G N 1.677 110.493 108.800 0.027 0.000 2.321 368 G HA2 0.271 4.232 3.960 0.001 0.000 0.296 368 G HA3 0.271 4.232 3.960 0.001 0.000 0.296 368 G C -1.363 173.557 174.900 0.033 0.000 1.287 368 G CA -0.982 44.133 45.100 0.024 0.000 0.846 368 G HN 0.527 nan 8.290 nan 0.000 0.508 369 I N 0.835 121.422 120.570 0.029 0.000 2.472 369 I HA 0.352 4.522 4.170 0.001 0.000 0.290 369 I C 0.904 177.047 176.117 0.043 0.000 1.016 369 I CA -0.457 60.864 61.300 0.036 0.000 1.348 369 I CB 1.430 39.445 38.000 0.026 0.000 1.417 369 I HN 0.493 nan 8.210 nan 0.000 0.521 370 I N 1.448 122.053 120.570 0.059 0.000 4.288 370 I HA 0.101 4.272 4.170 0.001 0.000 0.331 370 I C 0.817 176.967 176.117 0.054 0.000 1.322 370 I CA -0.130 61.204 61.300 0.057 0.000 1.149 370 I CB -0.083 37.962 38.000 0.074 0.000 1.112 370 I HN 0.515 nan 8.210 nan 0.000 0.403 371 S N 2.120 117.853 115.700 0.055 0.000 2.572 371 S HA 0.204 4.675 4.470 0.001 0.000 0.279 371 S C 0.671 175.290 174.600 0.031 0.000 1.341 371 S CA -0.337 57.890 58.200 0.044 0.000 1.043 371 S CB 0.216 63.440 63.200 0.038 0.000 0.887 371 S HN 0.408 nan 8.310 nan 0.000 0.516 372 T N -0.294 114.276 114.554 0.026 0.000 2.926 372 T HA 0.256 4.607 4.350 0.001 0.000 0.307 372 T C -1.648 173.061 174.700 0.016 0.000 1.059 372 T CA -1.370 60.742 62.100 0.020 0.000 1.122 372 T CB -0.070 68.808 68.868 0.018 0.000 0.972 372 T HN 0.392 nan 8.240 nan 0.000 0.545 373 P HA -0.245 nan 4.420 nan 0.000 0.219 373 P C 1.282 178.588 177.300 0.010 0.000 1.158 373 P CA 1.831 64.938 63.100 0.011 0.000 0.895 373 P CB -0.065 31.641 31.700 0.010 0.000 0.792 374 D N -1.729 118.677 120.400 0.010 0.000 2.347 374 D HA -0.033 4.607 4.640 0.001 0.000 0.213 374 D C 0.604 176.908 176.300 0.007 0.000 0.985 374 D CA 0.183 54.188 54.000 0.008 0.000 0.879 374 D CB -0.392 40.413 40.800 0.008 0.000 0.919 374 D HN 0.084 nan 8.370 nan 0.000 0.526 375 S N 0.512 116.217 115.700 0.009 0.000 2.544 375 S HA 0.004 4.474 4.470 0.001 0.000 0.290 375 S C 1.134 175.734 174.600 -0.000 0.000 1.276 375 S CA -0.408 57.796 58.200 0.006 0.000 1.075 375 S CB 0.772 63.980 63.200 0.014 0.000 0.849 375 S HN 0.138 nan 8.310 nan 0.000 0.494 376 R N 2.831 123.325 120.500 -0.009 0.000 2.148 376 R HA 0.104 4.445 4.340 0.001 0.000 0.223 376 R C -0.081 176.207 176.300 -0.020 0.000 1.088 376 R CA 0.637 56.728 56.100 -0.015 0.000 0.985 376 R CB 0.157 30.443 30.300 -0.024 0.000 0.880 376 R HN 0.465 nan 8.270 nan 0.000 0.451 377 V N 2.220 122.120 119.914 -0.024 0.000 2.448 377 V HA 0.193 4.314 4.120 0.001 0.000 0.295 377 V C -0.332 175.758 176.094 -0.006 0.000 1.025 377 V CA -1.012 61.274 62.300 -0.024 0.000 0.859 377 V CB 1.847 33.644 31.823 -0.045 0.000 0.988 377 V HN 0.071 nan 8.190 nan 0.000 0.431 378 K N 3.495 123.894 120.400 -0.002 0.000 2.249 378 K HA 0.586 4.907 4.320 0.001 0.000 0.280 378 K C -0.895 175.714 176.600 0.015 0.000 1.033 378 K CA -0.420 55.872 56.287 0.010 0.000 0.946 378 K CB 1.955 34.460 32.500 0.008 0.000 1.005 378 K HN 0.401 nan 8.250 nan 0.000 0.469 379 V N 4.619 124.557 119.914 0.040 0.000 2.448 379 V HA 0.373 4.494 4.120 0.001 0.000 0.295 379 V C -0.554 175.593 176.094 0.088 0.000 1.025 379 V CA -0.959 61.384 62.300 0.071 0.000 0.859 379 V CB 1.206 33.115 31.823 0.143 0.000 0.988 379 V HN 0.539 nan 8.190 nan 0.000 0.431 380 L N 4.940 126.212 121.223 0.081 0.000 2.354 380 L HA 0.689 5.030 4.340 0.001 0.000 0.269 380 L C -0.400 176.551 176.870 0.136 0.000 1.005 380 L CA -0.672 54.217 54.840 0.081 0.000 0.819 380 L CB 2.173 44.250 42.059 0.030 0.000 1.311 380 L HN 0.348 nan 8.230 nan 0.000 0.423 381 V N 2.883 122.869 119.914 0.120 0.000 2.347 381 V HA 0.442 4.562 4.120 0.001 0.000 0.280 381 V C -0.381 175.756 176.094 0.072 0.000 1.021 381 V CA -0.558 61.819 62.300 0.128 0.000 0.847 381 V CB 1.555 33.438 31.823 0.099 0.000 0.990 381 V HN 0.461 nan 8.190 nan 0.000 0.444 382 V N 7.991 127.943 119.914 0.063 0.000 2.305 382 V HA 0.320 4.441 4.120 0.001 0.000 0.275 382 V C -2.259 173.870 176.094 0.059 0.000 1.020 382 V CA -1.871 60.446 62.300 0.028 0.000 0.811 382 V CB 1.689 33.491 31.823 -0.036 0.000 1.031 382 V HN 0.691 nan 8.190 nan 0.000 0.439 383 P HA 0.015 nan 4.420 nan 0.000 0.262 383 P C 0.260 177.658 177.300 0.164 0.000 1.182 383 P CA 0.616 63.767 63.100 0.086 0.000 0.761 383 P CB 0.563 32.304 31.700 0.067 0.000 0.795 384 T N 2.770 117.414 114.554 0.150 0.000 2.899 384 T HA 0.185 4.536 4.350 0.001 0.000 0.295 384 T C 0.225 174.985 174.700 0.100 0.000 1.033 384 T CA -0.145 62.096 62.100 0.235 0.000 1.084 384 T CB -0.306 68.669 68.868 0.178 0.000 0.979 384 T HN 0.340 nan 8.240 nan 0.000 0.532 385 N N 2.455 121.089 118.700 -0.110 0.000 2.716 385 N HA 0.174 4.914 4.740 0.001 0.000 0.245 385 N C 0.543 175.751 175.510 -0.503 0.000 1.495 385 N CA -0.319 52.528 53.050 -0.339 0.000 0.759 385 N CB 0.709 38.961 38.487 -0.393 0.000 1.261 385 N HN 0.723 nan 8.380 nan 0.000 0.515 386 E N 0.105 120.159 120.200 -0.244 0.000 2.153 386 E HA -0.169 4.182 4.350 0.001 0.000 0.194 386 E C 0.545 177.031 176.600 -0.191 0.000 0.988 386 E CA 1.224 57.509 56.400 -0.192 0.000 0.811 386 E CB 0.420 30.072 29.700 -0.081 0.000 0.746 386 E HN 0.489 nan 8.360 nan 0.000 0.466 387 E N 0.769 120.867 120.200 -0.171 0.000 2.047 387 E HA -0.174 4.176 4.350 0.001 0.000 0.191 387 E C 1.911 178.415 176.600 -0.160 0.000 0.987 387 E CA 0.549 56.867 56.400 -0.137 0.000 0.799 387 E CB -0.209 29.428 29.700 -0.105 0.000 0.752 387 E HN 0.094 nan 8.360 nan 0.000 0.449 388 L N 0.188 121.282 121.223 -0.215 0.000 2.079 388 L HA -0.151 4.189 4.340 0.001 0.000 0.210 388 L C 2.157 178.908 176.870 -0.199 0.000 1.081 388 L CA 1.658 56.377 54.840 -0.202 0.000 0.752 388 L CB -0.427 41.487 42.059 -0.242 0.000 0.896 388 L HN 0.202 nan 8.230 nan 0.000 0.433 389 M N -0.433 118.994 119.600 -0.289 0.000 2.108 389 M HA -0.207 4.273 4.480 0.001 0.000 0.261 389 M C 2.084 178.322 176.300 -0.104 0.000 1.066 389 M CA 1.880 57.074 55.300 -0.176 0.000 1.107 389 M CB -0.596 31.895 32.600 -0.181 0.000 1.356 389 M HN 0.323 nan 8.290 nan 0.000 0.406 390 I N -0.270 120.232 120.570 -0.114 0.000 2.179 390 I HA -0.262 3.909 4.170 0.001 0.000 0.242 390 I C 2.388 178.457 176.117 -0.081 0.000 1.088 390 I CA 1.178 62.422 61.300 -0.094 0.000 1.357 390 I CB -0.803 37.134 38.000 -0.104 0.000 1.051 390 I HN 0.392 nan 8.210 nan 0.000 0.409 391 A N 0.786 123.556 122.820 -0.083 0.000 1.917 391 A HA -0.246 4.075 4.320 0.001 0.000 0.219 391 A C 2.388 179.944 177.584 -0.046 0.000 1.182 391 A CA 1.716 53.714 52.037 -0.065 0.000 0.633 391 A CB -0.635 18.328 19.000 -0.062 0.000 0.819 391 A HN 0.340 nan 8.150 nan 0.000 0.448 392 R N -0.778 119.696 120.500 -0.043 0.000 2.092 392 R HA -0.106 4.235 4.340 0.001 0.000 0.231 392 R C 1.523 177.816 176.300 -0.012 0.000 1.119 392 R CA 1.454 57.543 56.100 -0.020 0.000 0.970 392 R CB -0.331 29.965 30.300 -0.007 0.000 0.864 392 R HN 0.478 nan 8.270 nan 0.000 0.440 393 D N -0.603 119.786 120.400 -0.020 0.000 2.149 393 D HA -0.078 4.563 4.640 0.001 0.000 0.201 393 D C 1.734 178.026 176.300 -0.012 0.000 0.972 393 D CA 1.317 55.311 54.000 -0.010 0.000 0.835 393 D CB -0.186 40.605 40.800 -0.014 0.000 0.966 393 D HN 0.106 nan 8.370 nan 0.000 0.476 394 T N 0.525 115.063 114.554 -0.028 0.000 2.708 394 T HA -0.193 4.158 4.350 0.001 0.000 0.266 394 T C 1.818 176.510 174.700 -0.015 0.000 1.037 394 T CA 1.554 63.638 62.100 -0.027 0.000 1.146 394 T CB -0.182 68.659 68.868 -0.045 0.000 0.865 394 T HN 0.159 nan 8.240 nan 0.000 0.435 395 K N 1.254 121.645 120.400 -0.015 0.000 2.020 395 K HA -0.193 4.127 4.320 0.001 0.000 0.212 395 K C 2.257 178.858 176.600 0.000 0.000 1.050 395 K CA 1.731 58.014 56.287 -0.008 0.000 0.929 395 K CB -0.108 32.388 32.500 -0.007 0.000 0.714 395 K HN 0.398 nan 8.250 nan 0.000 0.443 396 E N 0.361 120.564 120.200 0.004 0.000 2.038 396 E HA -0.206 4.145 4.350 0.001 0.000 0.195 396 E C 2.177 178.786 176.600 0.014 0.000 1.000 396 E CA 1.786 58.193 56.400 0.011 0.000 0.803 396 E CB -0.213 29.497 29.700 0.016 0.000 0.750 396 E HN 0.392 nan 8.360 nan 0.000 0.448 397 I N 0.759 121.338 120.570 0.015 0.000 2.163 397 I HA -0.266 3.904 4.170 0.001 0.000 0.243 397 I C 2.490 178.617 176.117 0.016 0.000 1.085 397 I CA 0.843 62.155 61.300 0.020 0.000 1.347 397 I CB -0.318 37.695 38.000 0.022 0.000 1.044 397 I HN -0.015 nan 8.210 nan 0.000 0.408 398 V N 0.515 120.435 119.914 0.009 0.000 2.332 398 V HA -0.240 3.881 4.120 0.001 0.000 0.248 398 V C 0.846 176.945 176.094 0.008 0.000 1.055 398 V CA 1.392 63.697 62.300 0.007 0.000 1.038 398 V CB -0.718 31.105 31.823 0.001 0.000 0.651 398 V HN 0.417 nan 8.190 nan 0.000 0.450 399 E N 1.041 121.246 120.200 0.008 0.000 2.037 399 E HA 0.291 4.642 4.350 0.001 0.000 0.253 399 E C 0.012 176.619 176.600 0.012 0.000 1.265 399 E CA 0.338 56.743 56.400 0.008 0.000 0.972 399 E CB 0.036 29.741 29.700 0.008 0.000 1.054 399 E HN 0.389 nan 8.360 nan 0.000 0.432 400 K N 0.000 120.407 120.400 0.012 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.295 56.287 0.014 0.000 0.838 400 K CB 0.000 32.510 32.500 0.017 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543