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 2zyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPLSWSEAF GKGAGRIQAS TIRELLKLTQ RPGILSFAGG LPAPELFPKE DATA SEQUENCE EAAEAAARIL REKGEVALQY SPTEGYAPLR AFVAEWIGVR PEEVLITTGS DATA SEQUENCE QQALDLVGKV FLDEGSPVLL EAPSYMGAIQ AFRLQGPRFL TVPAGEEGPD DATA SEQUENCE LDALEEVLKR ERPRFLYLIP SFQNPTGGLT PLPARKRLLQ MVMERGLVVV DATA SEQUENCE EDDAYRELYF GEARLPSLFE LAREAGYPGV IYLGSFSKVL SPGLRVAFAV DATA SEQUENCE AHPEALQKLV QAKQGADLHT PMLNQMLVHE LLKEGFSERL ERVRRVYREK DATA SEQUENCE AQAMLHALDR EVPKEVRYTR PKGGMFVWME LPKGLSAEGL FRRALEENVA DATA SEQUENCE FVPGGPFFAN GGGENTLRLS YATLDREGIA EGVRRLGRAL KGLLALV 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 3.477 123.847 120.400 -0.051 0.000 2.416 2 K HA 0.346 4.669 4.320 0.005 0.000 0.283 2 K C -2.086 174.463 176.600 -0.084 0.000 1.037 2 K CA -0.846 55.403 56.287 -0.063 0.000 0.995 2 K CB 0.493 32.955 32.500 -0.064 0.000 0.938 2 K HN 0.299 nan 8.250 nan 0.000 0.475 3 P HA 0.045 nan 4.420 nan 0.000 0.274 3 P C -1.188 176.012 177.300 -0.167 0.000 1.231 3 P CA -0.644 62.389 63.100 -0.112 0.000 0.790 3 P CB 0.676 32.319 31.700 -0.094 0.000 0.951 4 L N 1.530 122.615 121.223 -0.230 0.000 2.265 4 L HA 0.399 4.742 4.340 0.005 0.000 0.288 4 L C -0.003 176.617 176.870 -0.416 0.000 1.058 4 L CA 0.019 54.631 54.840 -0.380 0.000 0.809 4 L CB 0.696 42.446 42.059 -0.516 0.000 1.179 4 L HN 0.420 nan 8.230 nan 0.000 0.429 5 S N 4.327 119.793 115.700 -0.390 0.000 2.456 5 S HA 0.289 4.762 4.470 0.005 0.000 0.316 5 S C 0.530 174.879 174.600 -0.419 0.000 1.089 5 S CA -0.572 57.438 58.200 -0.317 0.000 1.101 5 S CB 0.377 63.474 63.200 -0.172 0.000 0.995 5 S HN 0.722 nan 8.310 nan 0.000 0.468 6 W N 3.000 124.110 121.300 -0.316 0.000 2.358 6 W HA -0.116 4.547 4.660 0.006 0.000 0.303 6 W C 2.872 178.793 176.519 -0.996 0.000 1.208 6 W CA 1.307 58.241 57.345 -0.685 0.000 1.274 6 W CB -0.487 28.600 29.460 -0.622 0.000 1.138 6 W HN 0.884 nan 8.180 nan 0.000 0.515 7 S N -0.022 115.523 115.700 -0.258 0.000 2.374 7 S HA -0.299 4.174 4.470 0.005 0.000 0.227 7 S C 1.840 176.411 174.600 -0.048 0.000 1.037 7 S CA 1.648 59.813 58.200 -0.057 0.000 1.024 7 S CB -0.551 62.686 63.200 0.061 0.000 0.861 7 S HN 0.308 nan 8.310 nan 0.000 0.456 8 E N 1.749 121.884 120.200 -0.108 0.000 2.072 8 E HA -0.021 4.332 4.350 0.005 0.000 0.191 8 E C 2.221 178.773 176.600 -0.079 0.000 0.985 8 E CA 1.213 57.568 56.400 -0.075 0.000 0.801 8 E CB -0.556 29.085 29.700 -0.098 0.000 0.750 8 E HN 0.656 nan 8.360 nan 0.000 0.452 9 A N 0.677 123.385 122.820 -0.186 0.000 1.969 9 A HA -0.056 4.267 4.320 0.005 0.000 0.218 9 A C 0.757 178.398 177.584 0.095 0.000 1.169 9 A CA 0.220 52.189 52.037 -0.114 0.000 0.635 9 A CB -0.490 18.362 19.000 -0.246 0.000 0.810 9 A HN 0.111 nan 8.150 nan 0.000 0.445 10 F N 0.287 120.322 119.950 0.142 0.000 2.553 10 F HA 0.413 4.942 4.527 0.003 0.000 0.356 10 F C 1.439 177.283 175.800 0.073 0.000 1.142 10 F CA -0.378 57.696 58.000 0.122 0.000 1.322 10 F CB -0.193 38.875 39.000 0.114 0.000 1.126 10 F HN 0.144 nan 8.300 nan 0.000 0.599 11 G N 1.997 110.955 108.800 0.264 0.000 2.588 11 G HA2 0.178 4.141 3.960 0.005 0.000 0.281 11 G HA3 0.178 4.141 3.960 0.005 0.000 0.281 11 G C 0.734 175.703 174.900 0.114 0.000 1.236 11 G CA -0.634 44.552 45.100 0.143 0.000 0.969 11 G HN 0.604 nan 8.290 nan 0.000 0.504 12 K N 0.124 120.568 120.400 0.074 0.000 2.209 12 K HA -0.088 4.235 4.320 0.005 0.000 0.204 12 K C 2.578 179.199 176.600 0.036 0.000 1.048 12 K CA 1.022 57.342 56.287 0.055 0.000 0.940 12 K CB -0.327 32.197 32.500 0.041 0.000 0.729 12 K HN 0.504 nan 8.250 nan 0.000 0.451 13 G N 2.056 110.871 108.800 0.026 0.000 2.476 13 G HA2 -0.322 3.641 3.960 0.005 0.000 0.218 13 G HA3 -0.322 3.641 3.960 0.005 0.000 0.218 13 G C 1.717 176.600 174.900 -0.030 0.000 1.164 13 G CA 1.251 46.352 45.100 0.002 0.000 0.768 13 G HN 0.374 nan 8.290 nan 0.000 0.560 14 A N 0.739 123.527 122.820 -0.053 0.000 1.978 14 A HA 0.111 4.434 4.320 0.005 0.000 0.220 14 A C 2.656 180.174 177.584 -0.110 0.000 1.170 14 A CA 2.093 54.028 52.037 -0.170 0.000 0.636 14 A CB -0.947 17.857 19.000 -0.327 0.000 0.810 14 A HN 0.635 nan 8.150 nan 0.000 0.448 15 G N -1.097 107.691 108.800 -0.019 0.000 2.559 15 G HA2 -0.104 3.859 3.960 0.005 0.000 0.216 15 G HA3 -0.104 3.859 3.960 0.005 0.000 0.216 15 G C 1.544 176.440 174.900 -0.005 0.000 1.126 15 G CA 0.578 45.680 45.100 0.004 0.000 0.778 15 G HN 0.594 nan 8.290 nan 0.000 0.543 16 R N -0.706 119.787 120.500 -0.012 0.000 2.334 16 R HA 0.311 4.654 4.340 0.005 0.000 0.216 16 R C 0.033 176.319 176.300 -0.023 0.000 0.905 16 R CA -0.213 55.888 56.100 0.001 0.000 1.064 16 R CB 0.436 30.748 30.300 0.020 0.000 1.046 16 R HN 0.287 nan 8.270 nan 0.000 0.508 17 I N 2.164 122.699 120.570 -0.058 0.000 2.312 17 I HA 0.101 4.274 4.170 0.005 0.000 0.291 17 I C -0.298 175.766 176.117 -0.087 0.000 1.031 17 I CA -0.016 61.232 61.300 -0.086 0.000 1.293 17 I CB 1.084 39.005 38.000 -0.132 0.000 1.403 17 I HN -0.006 nan 8.210 nan 0.000 0.484 18 Q N 4.655 124.406 119.800 -0.082 0.000 2.423 18 Q HA 0.717 5.060 4.340 0.005 0.000 0.278 18 Q C -0.625 175.318 176.000 -0.095 0.000 1.097 18 Q CA -1.017 54.737 55.803 -0.082 0.000 0.809 18 Q CB 2.221 30.914 28.738 -0.074 0.000 1.391 18 Q HN 0.718 nan 8.270 nan 0.000 0.428 19 A N 1.172 123.938 122.820 -0.089 0.000 2.483 19 A HA 0.307 4.631 4.320 0.005 0.000 0.238 19 A C 0.072 177.587 177.584 -0.116 0.000 1.070 19 A CA -0.010 51.971 52.037 -0.092 0.000 0.770 19 A CB 0.436 19.390 19.000 -0.077 0.000 1.008 19 A HN 0.520 nan 8.150 nan 0.000 0.497 20 S N 0.666 116.294 115.700 -0.120 0.000 2.475 20 S HA 0.319 4.792 4.470 0.005 0.000 0.281 20 S C 1.494 176.017 174.600 -0.129 0.000 1.198 20 S CA 0.018 58.127 58.200 -0.151 0.000 1.063 20 S CB 0.435 63.547 63.200 -0.147 0.000 0.972 20 S HN 1.120 nan 8.310 nan 0.000 0.486 21 T N 3.888 118.344 114.554 -0.163 0.000 2.867 21 T HA -0.067 4.286 4.350 0.005 0.000 0.268 21 T C 1.809 176.457 174.700 -0.088 0.000 1.057 21 T CA 1.068 63.085 62.100 -0.140 0.000 1.136 21 T CB -0.536 68.222 68.868 -0.183 0.000 0.874 21 T HN 0.664 nan 8.240 nan 0.000 0.466 22 I N 0.988 121.508 120.570 -0.084 0.000 2.127 22 I HA -0.183 3.990 4.170 0.005 0.000 0.241 22 I C 3.189 179.323 176.117 0.028 0.000 1.075 22 I CA 1.330 62.636 61.300 0.009 0.000 1.334 22 I CB -0.296 37.732 38.000 0.047 0.000 1.040 22 I HN 0.148 nan 8.210 nan 0.000 0.405 23 R N 0.649 121.149 120.500 -0.000 0.000 2.091 23 R HA -0.156 4.187 4.340 0.005 0.000 0.238 23 R C 2.083 178.385 176.300 0.004 0.000 1.136 23 R CA 1.218 57.323 56.100 0.007 0.000 0.959 23 R CB -0.660 29.631 30.300 -0.016 0.000 0.856 23 R HN 0.430 nan 8.270 nan 0.000 0.437 24 E N 0.959 121.150 120.200 -0.016 0.000 2.110 24 E HA -0.108 4.245 4.350 0.005 0.000 0.193 24 E C 2.229 178.838 176.600 0.014 0.000 0.988 24 E CA 0.735 57.129 56.400 -0.011 0.000 0.804 24 E CB -0.257 29.422 29.700 -0.034 0.000 0.745 24 E HN 0.314 nan 8.360 nan 0.000 0.458 25 L N 0.454 121.692 121.223 0.024 0.000 2.201 25 L HA -0.153 4.191 4.340 0.005 0.000 0.212 25 L C 2.412 179.326 176.870 0.073 0.000 1.105 25 L CA 0.182 55.061 54.840 0.064 0.000 0.775 25 L CB -0.244 41.867 42.059 0.087 0.000 0.913 25 L HN 0.128 nan 8.230 nan 0.000 0.440 26 L N 0.107 121.368 121.223 0.064 0.000 2.127 26 L HA -0.244 4.100 4.340 0.005 0.000 0.211 26 L C 2.371 179.271 176.870 0.050 0.000 1.089 26 L CA 1.796 56.675 54.840 0.065 0.000 0.757 26 L CB -0.481 41.617 42.059 0.065 0.000 0.899 26 L HN 0.126 nan 8.230 nan 0.000 0.434 27 K N -1.097 119.327 120.400 0.039 0.000 2.097 27 K HA -0.189 4.134 4.320 0.005 0.000 0.206 27 K C 2.009 178.629 176.600 0.032 0.000 1.049 27 K CA 1.661 57.966 56.287 0.030 0.000 0.933 27 K CB -0.273 32.240 32.500 0.021 0.000 0.717 27 K HN 0.301 nan 8.250 nan 0.000 0.442 28 L N 0.630 121.878 121.223 0.043 0.000 2.127 28 L HA -0.106 4.237 4.340 0.005 0.000 0.203 28 L C 2.383 179.275 176.870 0.036 0.000 1.080 28 L CA 1.591 56.456 54.840 0.041 0.000 0.768 28 L CB -0.370 41.725 42.059 0.061 0.000 0.924 28 L HN 0.238 nan 8.230 nan 0.000 0.444 29 T N -2.815 111.768 114.554 0.049 0.000 3.023 29 T HA -0.177 4.176 4.350 0.005 0.000 0.266 29 T C 1.599 176.319 174.700 0.033 0.000 1.093 29 T CA 0.865 62.991 62.100 0.043 0.000 1.129 29 T CB -0.469 68.438 68.868 0.065 0.000 0.899 29 T HN 0.660 nan 8.240 nan 0.000 0.491 30 Q N 0.495 120.318 119.800 0.038 0.000 2.482 30 Q HA 0.133 4.476 4.340 0.005 0.000 0.209 30 Q C 0.722 176.736 176.000 0.024 0.000 0.961 30 Q CA -0.137 55.687 55.803 0.035 0.000 0.945 30 Q CB -0.121 28.642 28.738 0.041 0.000 1.012 30 Q HN 0.375 nan 8.270 nan 0.000 0.515 31 R N 2.214 122.725 120.500 0.018 0.000 2.390 31 R HA 0.302 4.645 4.340 0.005 0.000 0.291 31 R C -2.370 173.934 176.300 0.005 0.000 1.070 31 R CA -2.031 54.076 56.100 0.011 0.000 1.014 31 R CB 0.280 30.585 30.300 0.009 0.000 1.007 31 R HN 0.104 nan 8.270 nan 0.000 0.466 32 P HA -0.036 nan 4.420 nan 0.000 0.264 32 P C 0.655 177.952 177.300 -0.005 0.000 1.183 32 P CA 0.776 63.876 63.100 -0.000 0.000 0.763 32 P CB 0.556 32.257 31.700 0.001 0.000 0.807 33 G N 2.129 110.924 108.800 -0.009 0.000 2.213 33 G HA2 -0.183 3.780 3.960 0.005 0.000 0.236 33 G HA3 -0.183 3.780 3.960 0.005 0.000 0.236 33 G C 0.088 174.977 174.900 -0.018 0.000 0.991 33 G CA -0.517 44.575 45.100 -0.012 0.000 0.629 33 G HN 0.472 nan 8.290 nan 0.000 0.517 34 I N 2.086 122.644 120.570 -0.020 0.000 2.371 34 I HA 0.332 4.505 4.170 0.005 0.000 0.290 34 I C 0.908 176.995 176.117 -0.050 0.000 1.028 34 I CA -0.553 60.731 61.300 -0.027 0.000 1.345 34 I CB 0.983 38.973 38.000 -0.017 0.000 1.407 34 I HN 0.040 nan 8.210 nan 0.000 0.501 35 L N 5.695 126.879 121.223 -0.065 0.000 2.295 35 L HA 0.188 4.531 4.340 0.005 0.000 0.288 35 L C 0.697 177.428 176.870 -0.231 0.000 1.079 35 L CA 0.003 54.749 54.840 -0.156 0.000 0.830 35 L CB 0.551 42.534 42.059 -0.126 0.000 1.200 35 L HN 0.564 nan 8.230 nan 0.000 0.438 36 S N 2.903 118.450 115.700 -0.255 0.000 2.438 36 S HA 0.463 4.936 4.470 0.005 0.000 0.293 36 S C 0.127 174.552 174.600 -0.290 0.000 1.141 36 S CA -0.457 57.651 58.200 -0.152 0.000 1.080 36 S CB 0.217 63.401 63.200 -0.026 0.000 0.978 36 S HN 0.438 nan 8.310 nan 0.000 0.479 37 F N 3.335 123.395 119.950 0.184 0.000 2.772 37 F HA 0.408 4.937 4.527 0.004 0.000 0.302 37 F C 1.244 177.210 175.800 0.278 0.000 1.136 37 F CA -0.346 57.788 58.000 0.222 0.000 1.322 37 F CB 0.041 39.186 39.000 0.241 0.000 0.967 37 F HN 0.676 nan 8.300 nan 0.000 0.513 38 A N 0.546 123.581 122.820 0.358 0.000 3.129 38 A HA 0.548 4.871 4.320 0.005 0.000 0.200 38 A C 1.558 179.338 177.584 0.327 0.000 1.924 38 A CA 0.421 52.663 52.037 0.341 0.000 0.781 38 A CB -1.198 17.957 19.000 0.258 0.000 1.283 38 A HN 0.252 nan 8.150 nan 0.000 0.467 39 G N -0.933 108.022 108.800 0.259 0.000 2.554 39 G HA2 0.398 4.361 3.960 0.005 0.000 0.238 39 G HA3 0.398 4.361 3.960 0.005 0.000 0.238 39 G C 0.632 175.725 174.900 0.322 0.000 1.259 39 G CA 0.118 45.383 45.100 0.274 0.000 0.843 39 G HN 1.084 nan 8.290 nan 0.000 0.582 40 G N 0.370 109.418 108.800 0.414 0.000 3.090 40 G HA2 0.332 4.295 3.960 0.005 0.000 0.259 40 G HA3 0.332 4.295 3.960 0.005 0.000 0.259 40 G C 0.018 175.022 174.900 0.172 0.000 0.797 40 G CA -0.371 44.924 45.100 0.325 0.000 2.032 40 G HN 0.329 nan 8.290 nan 0.000 0.614 41 L N 2.021 123.333 121.223 0.147 0.000 2.265 41 L HA 0.355 4.698 4.340 0.005 0.000 0.288 41 L C -1.923 175.015 176.870 0.114 0.000 1.058 41 L CA -1.723 53.201 54.840 0.140 0.000 0.809 41 L CB 1.735 43.877 42.059 0.138 0.000 1.179 41 L HN 0.080 nan 8.230 nan 0.000 0.429 42 P HA 0.070 nan 4.420 nan 0.000 0.268 42 P C -0.769 176.520 177.300 -0.018 0.000 1.208 42 P CA -0.369 62.821 63.100 0.149 0.000 0.777 42 P CB 0.557 32.360 31.700 0.173 0.000 0.875 43 A N 5.052 127.878 122.820 0.010 0.000 2.537 43 A HA 0.127 4.450 4.320 0.005 0.000 0.260 43 A C -1.271 176.024 177.584 -0.482 0.000 1.082 43 A CA -0.457 51.472 52.037 -0.180 0.000 0.765 43 A CB -0.971 17.896 19.000 -0.220 0.000 1.019 43 A HN 0.439 nan 8.150 nan 0.000 0.507 44 P HA -0.195 nan 4.420 nan 0.000 0.219 44 P C 1.322 178.377 177.300 -0.408 0.000 1.146 44 P CA 1.449 64.179 63.100 -0.618 0.000 0.808 44 P CB 0.213 31.826 31.700 -0.146 0.000 0.779 45 E N -0.298 119.749 120.200 -0.255 0.000 2.482 45 E HA -0.092 4.261 4.350 0.005 0.000 0.196 45 E C 1.189 177.706 176.600 -0.138 0.000 1.047 45 E CA 0.756 57.072 56.400 -0.140 0.000 0.869 45 E CB -0.764 28.870 29.700 -0.110 0.000 0.836 45 E HN 0.201 nan 8.360 nan 0.000 0.520 46 L N 0.606 121.689 121.223 -0.234 0.000 2.591 46 L HA 0.206 4.549 4.340 0.005 0.000 0.228 46 L C 0.052 176.930 176.870 0.013 0.000 1.133 46 L CA 0.205 54.966 54.840 -0.132 0.000 0.880 46 L CB -0.485 41.484 42.059 -0.150 0.000 1.033 46 L HN -0.062 nan 8.230 nan 0.000 0.450 47 F N 1.924 121.888 119.950 0.023 0.000 2.472 47 F HA 0.289 4.819 4.527 0.004 0.000 0.364 47 F C -1.363 174.443 175.800 0.010 0.000 1.090 47 F CA -3.198 54.816 58.000 0.025 0.000 1.188 47 F CB -0.175 38.838 39.000 0.022 0.000 1.105 47 F HN 0.013 nan 8.300 nan 0.000 0.536 48 P HA 0.149 nan 4.420 nan 0.000 0.225 48 P C 0.245 177.581 177.300 0.060 0.000 1.813 48 P CA -0.157 63.002 63.100 0.098 0.000 1.013 48 P CB 0.228 31.968 31.700 0.067 0.000 1.961 49 K N 0.748 121.190 120.400 0.071 0.000 2.026 49 K HA -0.199 4.124 4.320 0.005 0.000 0.208 49 K C 1.851 178.455 176.600 0.005 0.000 1.048 49 K CA 1.403 57.708 56.287 0.030 0.000 0.929 49 K CB -0.018 32.509 32.500 0.044 0.000 0.713 49 K HN 0.194 nan 8.250 nan 0.000 0.439 50 E N 1.621 121.827 120.200 0.011 0.000 2.051 50 E HA -0.214 4.139 4.350 0.005 0.000 0.192 50 E C 1.839 178.433 176.600 -0.011 0.000 0.991 50 E CA 1.573 57.972 56.400 -0.001 0.000 0.799 50 E CB -0.033 29.668 29.700 0.002 0.000 0.748 50 E HN 0.296 nan 8.360 nan 0.000 0.449 51 E N -0.621 119.574 120.200 -0.009 0.000 2.072 51 E HA -0.166 4.187 4.350 0.005 0.000 0.191 51 E C 1.922 178.501 176.600 -0.035 0.000 0.985 51 E CA 1.013 57.401 56.400 -0.021 0.000 0.801 51 E CB -0.248 29.443 29.700 -0.016 0.000 0.750 51 E HN 0.330 nan 8.360 nan 0.000 0.452 52 A N 1.216 124.016 122.820 -0.035 0.000 1.908 52 A HA -0.150 4.173 4.320 0.005 0.000 0.218 52 A C 2.391 179.943 177.584 -0.054 0.000 1.181 52 A CA 1.887 53.892 52.037 -0.054 0.000 0.627 52 A CB -0.831 18.133 19.000 -0.060 0.000 0.818 52 A HN 0.415 nan 8.150 nan 0.000 0.445 53 A N -0.577 122.218 122.820 -0.041 0.000 1.877 53 A HA -0.198 4.125 4.320 0.005 0.000 0.216 53 A C 2.098 179.659 177.584 -0.038 0.000 1.186 53 A CA 1.863 53.877 52.037 -0.038 0.000 0.620 53 A CB -0.545 18.438 19.000 -0.028 0.000 0.822 53 A HN 0.519 nan 8.150 nan 0.000 0.443 54 E N 0.377 120.557 120.200 -0.034 0.000 2.058 54 E HA -0.190 4.163 4.350 0.005 0.000 0.194 54 E C 2.208 178.782 176.600 -0.042 0.000 0.997 54 E CA 1.504 57.884 56.400 -0.034 0.000 0.801 54 E CB -0.355 29.327 29.700 -0.029 0.000 0.746 54 E HN 0.466 nan 8.360 nan 0.000 0.450 55 A N 1.263 124.052 122.820 -0.052 0.000 1.873 55 A HA -0.019 4.304 4.320 0.005 0.000 0.215 55 A C 2.490 180.034 177.584 -0.066 0.000 1.186 55 A CA 2.182 54.182 52.037 -0.063 0.000 0.616 55 A CB -0.858 18.093 19.000 -0.081 0.000 0.823 55 A HN 0.363 nan 8.150 nan 0.000 0.442 56 A N 0.053 122.832 122.820 -0.068 0.000 1.892 56 A HA 0.046 4.369 4.320 0.005 0.000 0.218 56 A C 2.535 180.083 177.584 -0.059 0.000 1.188 56 A CA 2.561 54.556 52.037 -0.070 0.000 0.631 56 A CB -1.168 17.791 19.000 -0.067 0.000 0.822 56 A HN 1.143 nan 8.150 nan 0.000 0.447 57 A N -0.496 122.295 122.820 -0.049 0.000 1.902 57 A HA -0.181 4.142 4.320 0.005 0.000 0.217 57 A C 2.271 179.832 177.584 -0.038 0.000 1.181 57 A CA 1.903 53.916 52.037 -0.040 0.000 0.623 57 A CB -0.487 18.492 19.000 -0.034 0.000 0.818 57 A HN 0.604 nan 8.150 nan 0.000 0.443 58 R N -0.378 120.099 120.500 -0.039 0.000 2.075 58 R HA -0.018 4.325 4.340 0.005 0.000 0.232 58 R C 1.918 178.196 176.300 -0.037 0.000 1.126 58 R CA 1.470 57.550 56.100 -0.033 0.000 0.963 58 R CB -0.398 29.884 30.300 -0.031 0.000 0.858 58 R HN 0.503 nan 8.270 nan 0.000 0.435 59 I N 0.933 121.473 120.570 -0.050 0.000 2.163 59 I HA -0.329 3.844 4.170 0.005 0.000 0.243 59 I C 2.141 178.223 176.117 -0.058 0.000 1.085 59 I CA 1.375 62.637 61.300 -0.062 0.000 1.347 59 I CB -0.147 37.798 38.000 -0.093 0.000 1.044 59 I HN 0.238 nan 8.210 nan 0.000 0.408 60 L N -0.205 120.985 121.223 -0.055 0.000 2.109 60 L HA -0.146 4.197 4.340 0.005 0.000 0.207 60 L C 2.721 179.569 176.870 -0.037 0.000 1.086 60 L CA 1.236 56.046 54.840 -0.049 0.000 0.760 60 L CB -0.474 41.556 42.059 -0.049 0.000 0.910 60 L HN 0.125 nan 8.230 nan 0.000 0.437 61 R N -0.413 120.068 120.500 -0.032 0.000 2.066 61 R HA -0.103 4.240 4.340 0.005 0.000 0.232 61 R C 2.157 178.446 176.300 -0.020 0.000 1.131 61 R CA 1.024 57.109 56.100 -0.024 0.000 0.955 61 R CB -0.112 30.175 30.300 -0.021 0.000 0.851 61 R HN 0.268 nan 8.270 nan 0.000 0.432 62 E N 0.409 120.598 120.200 -0.019 0.000 2.190 62 E HA -0.030 4.324 4.350 0.005 0.000 0.191 62 E C 0.670 177.264 176.600 -0.010 0.000 0.978 62 E CA 0.986 57.379 56.400 -0.011 0.000 0.839 62 E CB 0.370 30.066 29.700 -0.007 0.000 0.787 62 E HN 0.245 nan 8.360 nan 0.000 0.473 63 K N -0.147 120.241 120.400 -0.020 0.000 2.676 63 K HA 0.249 4.572 4.320 0.005 0.000 0.205 63 K C 1.332 177.910 176.600 -0.036 0.000 1.084 63 K CA 0.137 56.412 56.287 -0.021 0.000 1.057 63 K CB 1.213 33.700 32.500 -0.021 0.000 0.791 63 K HN -0.008 nan 8.250 nan 0.000 0.484 64 G N 1.780 110.560 108.800 -0.034 0.000 2.469 64 G HA2 -0.297 3.666 3.960 0.005 0.000 0.219 64 G HA3 -0.297 3.666 3.960 0.005 0.000 0.219 64 G C 1.149 176.028 174.900 -0.035 0.000 1.150 64 G CA 1.009 46.086 45.100 -0.038 0.000 0.763 64 G HN 0.263 nan 8.290 nan 0.000 0.561 65 E N -0.307 119.878 120.200 -0.024 0.000 2.265 65 E HA -0.011 4.342 4.350 0.005 0.000 0.196 65 E C 2.537 179.126 176.600 -0.018 0.000 0.996 65 E CA 0.656 57.045 56.400 -0.018 0.000 0.832 65 E CB -0.020 29.674 29.700 -0.009 0.000 0.756 65 E HN 0.393 nan 8.360 nan 0.000 0.491 66 V N -0.159 119.742 119.914 -0.022 0.000 2.672 66 V HA 0.068 4.191 4.120 0.005 0.000 0.242 66 V C 2.052 178.116 176.094 -0.051 0.000 1.059 66 V CA 1.115 63.401 62.300 -0.023 0.000 1.081 66 V CB -0.378 31.443 31.823 -0.004 0.000 0.752 66 V HN 0.300 nan 8.190 nan 0.000 0.472 67 A N -0.008 122.767 122.820 -0.075 0.000 1.972 67 A HA -0.091 4.232 4.320 0.005 0.000 0.219 67 A C 2.049 179.597 177.584 -0.060 0.000 1.169 67 A CA 1.631 53.611 52.037 -0.095 0.000 0.635 67 A CB -0.426 18.509 19.000 -0.108 0.000 0.810 67 A HN 0.513 nan 8.150 nan 0.000 0.446 68 L N -1.285 119.905 121.223 -0.055 0.000 2.585 68 L HA 0.130 4.473 4.340 0.005 0.000 0.226 68 L C 1.001 177.825 176.870 -0.077 0.000 1.113 68 L CA -0.181 54.623 54.840 -0.061 0.000 0.876 68 L CB 0.007 42.029 42.059 -0.061 0.000 1.072 68 L HN 0.360 nan 8.230 nan 0.000 0.468 69 Q N -0.536 119.232 119.800 -0.053 0.000 2.205 69 Q HA 0.236 4.579 4.340 0.005 0.000 0.249 69 Q C -0.885 175.111 176.000 -0.006 0.000 0.948 69 Q CA -0.559 55.211 55.803 -0.055 0.000 0.895 69 Q CB 0.706 29.439 28.738 -0.010 0.000 1.249 69 Q HN -0.026 nan 8.270 nan 0.000 0.458 70 Y N 0.485 120.821 120.300 0.060 0.000 2.683 70 Y HA 0.241 4.794 4.550 0.005 0.000 0.340 70 Y C 0.569 176.350 175.900 -0.198 0.000 1.245 70 Y CA 0.796 58.933 58.100 0.061 0.000 1.485 70 Y CB 0.610 39.115 38.460 0.076 0.000 1.328 70 Y HN 0.519 nan 8.280 nan 0.000 0.603 71 S N 2.656 118.078 115.700 -0.463 0.000 2.595 71 S HA 0.638 5.111 4.470 0.005 0.000 0.281 71 S C -2.859 171.520 174.600 -0.369 0.000 1.117 71 S CA -1.792 56.161 58.200 -0.411 0.000 0.873 71 S CB 1.324 64.274 63.200 -0.417 0.000 1.108 71 S HN 0.295 nan 8.310 nan 0.000 0.477 72 P HA 0.175 nan 4.420 nan 0.000 0.267 72 P C 0.527 177.815 177.300 -0.020 0.000 1.200 72 P CA 0.003 63.065 63.100 -0.063 0.000 0.772 72 P CB 0.253 31.939 31.700 -0.025 0.000 0.855 73 T N 0.672 115.250 114.554 0.041 0.000 2.759 73 T HA -0.158 4.195 4.350 0.005 0.000 0.269 73 T C 1.301 176.062 174.700 0.101 0.000 1.042 73 T CA 1.536 63.699 62.100 0.105 0.000 1.140 73 T CB -0.424 68.494 68.868 0.083 0.000 0.864 73 T HN 0.512 nan 8.240 nan 0.000 0.455 74 E N 0.388 120.629 120.200 0.068 0.000 2.153 74 E HA 0.248 4.601 4.350 0.005 0.000 0.194 74 E C 1.111 177.767 176.600 0.094 0.000 0.988 74 E CA 0.792 57.236 56.400 0.072 0.000 0.811 74 E CB -0.103 29.625 29.700 0.047 0.000 0.746 74 E HN 0.588 nan 8.360 nan 0.000 0.466 75 G N -0.993 107.864 108.800 0.095 0.000 2.362 75 G HA2 -0.124 3.839 3.960 0.005 0.000 0.656 75 G HA3 -0.124 3.839 3.960 0.005 0.000 0.656 75 G C -1.568 173.412 174.900 0.132 0.000 1.376 75 G CA -0.735 44.443 45.100 0.131 0.000 0.971 75 G HN 0.073 nan 8.290 nan 0.000 0.636 76 Y N 1.924 122.230 120.300 0.009 0.000 2.729 76 Y HA 0.377 4.930 4.550 0.005 0.000 0.331 76 Y C 1.636 177.505 175.900 -0.052 0.000 1.208 76 Y CA 1.048 59.130 58.100 -0.030 0.000 1.521 76 Y CB 0.782 39.218 38.460 -0.039 0.000 1.233 76 Y HN 1.196 nan 8.280 nan 0.000 0.539 77 A N 7.611 130.222 122.820 -0.350 0.000 1.873 77 A HA -0.165 4.158 4.320 0.005 0.000 0.218 77 A C -0.318 176.970 177.584 -0.493 0.000 1.193 77 A CA 1.879 53.707 52.037 -0.349 0.000 0.629 77 A CB -1.877 16.974 19.000 -0.249 0.000 0.826 77 A HN 0.729 nan 8.150 nan 0.000 0.447 78 P HA -0.138 nan 4.420 nan 0.000 0.218 78 P C 1.571 178.448 177.300 -0.705 0.000 1.148 78 P CA 0.877 63.482 63.100 -0.824 0.000 0.822 78 P CB -0.059 30.968 31.700 -1.122 0.000 0.784 79 L N -0.351 120.549 121.223 -0.538 0.000 2.027 79 L HA -0.086 4.257 4.340 0.005 0.000 0.206 79 L C 2.345 179.248 176.870 0.054 0.000 1.074 79 L CA 1.775 56.556 54.840 -0.099 0.000 0.745 79 L CB -0.831 41.294 42.059 0.110 0.000 0.898 79 L HN -0.215 nan 8.230 nan 0.000 0.433 80 R N -0.543 119.951 120.500 -0.010 0.000 2.091 80 R HA -0.160 4.183 4.340 0.005 0.000 0.238 80 R C 2.243 178.548 176.300 0.008 0.000 1.136 80 R CA 1.382 57.492 56.100 0.016 0.000 0.959 80 R CB -0.753 29.543 30.300 -0.007 0.000 0.856 80 R HN 0.520 nan 8.270 nan 0.000 0.437 81 A N 0.774 123.575 122.820 -0.032 0.000 1.902 81 A HA -0.198 4.125 4.320 0.005 0.000 0.217 81 A C 1.984 179.615 177.584 0.078 0.000 1.181 81 A CA 1.221 53.254 52.037 -0.006 0.000 0.623 81 A CB -0.608 18.360 19.000 -0.052 0.000 0.818 81 A HN 0.405 nan 8.150 nan 0.000 0.443 82 F N 0.426 120.369 119.950 -0.012 0.000 2.113 82 F HA -0.112 4.418 4.527 0.005 0.000 0.297 82 F C 2.204 178.093 175.800 0.149 0.000 1.103 82 F CA 1.895 59.951 58.000 0.092 0.000 1.248 82 F CB -0.232 38.862 39.000 0.157 0.000 0.999 82 F HN 0.020 nan 8.300 nan 0.000 0.475 83 V N 0.881 120.986 119.914 0.318 0.000 2.287 83 V HA -0.332 3.791 4.120 0.005 0.000 0.248 83 V C 2.790 178.843 176.094 -0.068 0.000 1.053 83 V CA 1.840 64.196 62.300 0.093 0.000 1.027 83 V CB -1.548 30.162 31.823 -0.188 0.000 0.646 83 V HN 0.520 nan 8.190 nan 0.000 0.447 84 A N -0.111 122.682 122.820 -0.044 0.000 1.917 84 A HA -0.316 4.007 4.320 0.005 0.000 0.219 84 A C 2.201 179.766 177.584 -0.032 0.000 1.182 84 A CA 2.365 54.374 52.037 -0.047 0.000 0.633 84 A CB -0.539 18.448 19.000 -0.022 0.000 0.819 84 A HN 0.608 nan 8.150 nan 0.000 0.448 85 E N -1.354 118.830 120.200 -0.027 0.000 2.072 85 E HA -0.197 4.156 4.350 0.005 0.000 0.191 85 E C 1.692 178.308 176.600 0.027 0.000 0.985 85 E CA 1.478 57.864 56.400 -0.022 0.000 0.801 85 E CB -0.388 29.278 29.700 -0.056 0.000 0.750 85 E HN 0.704 nan 8.360 nan 0.000 0.452 86 W N 0.723 121.875 121.300 -0.247 0.000 2.355 86 W HA -0.109 4.554 4.660 0.005 0.000 0.309 86 W C 1.532 178.001 176.519 -0.082 0.000 1.206 86 W CA 1.199 58.442 57.345 -0.170 0.000 1.284 86 W CB -0.363 28.978 29.460 -0.199 0.000 1.145 86 W HN 0.126 nan 8.180 nan 0.000 0.502 87 I N 0.466 120.941 120.570 -0.159 0.000 2.716 87 I HA 0.173 4.346 4.170 0.005 0.000 0.259 87 I C 1.711 177.747 176.117 -0.136 0.000 1.172 87 I CA 1.609 62.718 61.300 -0.318 0.000 1.478 87 I CB -1.800 35.956 38.000 -0.407 0.000 1.104 87 I HN 0.229 nan 8.210 nan 0.000 0.439 88 G N 2.135 110.902 108.800 -0.056 0.000 2.356 88 G HA2 -0.068 3.895 3.960 0.005 0.000 0.233 88 G HA3 -0.068 3.895 3.960 0.005 0.000 0.233 88 G C 0.040 174.954 174.900 0.023 0.000 1.105 88 G CA 0.237 45.332 45.100 -0.008 0.000 0.861 88 G HN 0.429 nan 8.290 nan 0.000 0.493 89 V N -4.014 115.908 119.914 0.013 0.000 3.105 89 V HA 0.901 5.024 4.120 0.005 0.000 0.311 89 V C 0.256 176.354 176.094 0.007 0.000 1.287 89 V CA -1.938 60.383 62.300 0.036 0.000 1.066 89 V CB 1.646 33.511 31.823 0.070 0.000 1.105 89 V HN 0.340 nan 8.190 nan 0.000 0.462 90 R N 0.808 121.313 120.500 0.008 0.000 2.459 90 R HA 0.407 4.750 4.340 0.005 0.000 0.281 90 R C -1.957 174.339 176.300 -0.007 0.000 1.050 90 R CA -1.928 54.170 56.100 -0.004 0.000 1.055 90 R CB 0.975 31.270 30.300 -0.009 0.000 1.045 90 R HN 0.545 nan 8.270 nan 0.000 0.495 91 P HA -0.149 nan 4.420 nan 0.000 0.217 91 P C 0.220 177.517 177.300 -0.006 0.000 1.148 91 P CA 1.334 64.426 63.100 -0.013 0.000 0.828 91 P CB 0.307 31.993 31.700 -0.024 0.000 0.783 92 E N -0.380 119.815 120.200 -0.008 0.000 2.478 92 E HA -0.118 4.235 4.350 0.005 0.000 0.198 92 E C 1.235 177.837 176.600 0.003 0.000 1.046 92 E CA 0.683 57.081 56.400 -0.004 0.000 0.870 92 E CB -0.699 28.994 29.700 -0.012 0.000 0.818 92 E HN 0.502 nan 8.360 nan 0.000 0.527 93 E N 0.145 120.349 120.200 0.006 0.000 2.479 93 E HA 0.084 4.437 4.350 0.005 0.000 0.193 93 E C -0.329 176.294 176.600 0.037 0.000 1.049 93 E CA -0.023 56.389 56.400 0.020 0.000 0.870 93 E CB 0.729 30.447 29.700 0.031 0.000 0.944 93 E HN -0.009 nan 8.360 nan 0.000 0.492 94 V N 2.272 122.206 119.914 0.034 0.000 2.435 94 V HA 0.247 4.370 4.120 0.005 0.000 0.290 94 V C -0.611 175.534 176.094 0.086 0.000 1.030 94 V CA -0.924 61.410 62.300 0.056 0.000 0.881 94 V CB 1.615 33.450 31.823 0.021 0.000 0.983 94 V HN 0.095 nan 8.190 nan 0.000 0.445 95 L N 6.598 127.897 121.223 0.126 0.000 2.305 95 L HA 0.606 4.949 4.340 0.005 0.000 0.284 95 L C -0.484 176.499 176.870 0.188 0.000 1.013 95 L CA -0.070 54.849 54.840 0.132 0.000 0.819 95 L CB 1.204 43.329 42.059 0.110 0.000 1.227 95 L HN 0.402 nan 8.230 nan 0.000 0.417 96 I N 4.434 125.117 120.570 0.188 0.000 2.416 96 I HA 0.303 4.476 4.170 0.005 0.000 0.288 96 I C 0.752 176.981 176.117 0.185 0.000 1.051 96 I CA 0.081 61.523 61.300 0.236 0.000 1.375 96 I CB 0.717 38.859 38.000 0.236 0.000 1.407 96 I HN 0.803 nan 8.210 nan 0.000 0.516 97 T N 1.197 115.857 114.554 0.177 0.000 2.940 97 T HA 0.410 4.763 4.350 0.005 0.000 0.288 97 T C 0.241 175.004 174.700 0.104 0.000 1.045 97 T CA -0.650 61.520 62.100 0.117 0.000 1.018 97 T CB 1.485 70.398 68.868 0.074 0.000 1.151 97 T HN 0.474 nan 8.240 nan 0.000 0.529 98 T N 1.986 116.582 114.554 0.070 0.000 4.098 98 T HA 0.568 4.921 4.350 0.005 0.000 0.291 98 T C 0.746 175.471 174.700 0.041 0.000 1.440 98 T CA 0.319 62.452 62.100 0.054 0.000 1.164 98 T CB -1.142 67.746 68.868 0.033 0.000 1.313 98 T HN 1.385 nan 8.240 nan 0.000 0.951 99 G N 1.658 110.486 108.800 0.047 0.000 2.733 99 G HA2 -0.206 3.757 3.960 0.005 0.000 0.686 99 G HA3 -0.206 3.757 3.960 0.005 0.000 0.686 99 G C 0.829 175.716 174.900 -0.022 0.000 1.373 99 G CA -0.362 44.748 45.100 0.016 0.000 0.838 99 G HN 0.681 nan 8.290 nan 0.000 0.588 100 S N -0.203 115.448 115.700 -0.082 0.000 2.474 100 S HA -0.137 4.336 4.470 0.005 0.000 0.235 100 S C 2.015 176.596 174.600 -0.033 0.000 0.997 100 S CA 1.799 59.932 58.200 -0.112 0.000 0.949 100 S CB 0.008 63.078 63.200 -0.217 0.000 0.766 100 S HN 1.115 nan 8.310 nan 0.000 0.517 101 Q N 2.077 121.879 119.800 0.003 0.000 2.112 101 Q HA -0.208 4.135 4.340 0.005 0.000 0.206 101 Q C 2.256 178.267 176.000 0.019 0.000 0.987 101 Q CA 2.315 58.141 55.803 0.039 0.000 0.858 101 Q CB -0.722 28.048 28.738 0.054 0.000 0.905 101 Q HN 0.826 nan 8.270 nan 0.000 0.420 102 Q N -1.044 118.766 119.800 0.017 0.000 2.096 102 Q HA -0.189 4.154 4.340 0.005 0.000 0.204 102 Q C 1.858 177.879 176.000 0.035 0.000 0.982 102 Q CA 1.730 57.548 55.803 0.025 0.000 0.850 102 Q CB -0.375 28.380 28.738 0.029 0.000 0.901 102 Q HN 0.476 nan 8.270 nan 0.000 0.422 103 A N 0.793 123.628 122.820 0.025 0.000 1.902 103 A HA -0.164 4.159 4.320 0.005 0.000 0.217 103 A C 2.060 179.686 177.584 0.069 0.000 1.181 103 A CA 1.367 53.424 52.037 0.033 0.000 0.623 103 A CB -0.739 18.254 19.000 -0.011 0.000 0.818 103 A HN 0.475 nan 8.150 nan 0.000 0.443 104 L N -0.561 120.702 121.223 0.067 0.000 2.012 104 L HA -0.234 4.109 4.340 0.005 0.000 0.210 104 L C 2.451 179.436 176.870 0.192 0.000 1.073 104 L CA 1.885 56.798 54.840 0.122 0.000 0.748 104 L CB -0.726 41.293 42.059 -0.067 0.000 0.891 104 L HN 0.497 nan 8.230 nan 0.000 0.431 105 D N 0.339 120.795 120.400 0.094 0.000 2.104 105 D HA -0.200 4.443 4.640 0.005 0.000 0.194 105 D C 2.241 178.619 176.300 0.130 0.000 0.994 105 D CA 1.418 55.480 54.000 0.103 0.000 0.830 105 D CB -0.033 40.795 40.800 0.047 0.000 0.959 105 D HN 0.208 nan 8.370 nan 0.000 0.452 106 L N 0.110 121.396 121.223 0.104 0.000 2.056 106 L HA -0.118 4.225 4.340 0.005 0.000 0.207 106 L C 2.744 179.682 176.870 0.114 0.000 1.078 106 L CA 1.245 56.137 54.840 0.087 0.000 0.749 106 L CB -0.737 41.362 42.059 0.067 0.000 0.901 106 L HN 0.161 nan 8.230 nan 0.000 0.433 107 V N -2.397 117.611 119.914 0.157 0.000 2.427 107 V HA -0.048 4.075 4.120 0.005 0.000 0.248 107 V C 2.352 178.617 176.094 0.284 0.000 1.051 107 V CA 1.741 64.165 62.300 0.207 0.000 1.048 107 V CB -1.627 30.189 31.823 -0.012 0.000 0.666 107 V HN 0.366 nan 8.190 nan 0.000 0.456 108 G N 0.225 109.214 108.800 0.314 0.000 2.418 108 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 108 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 108 G C 1.639 176.654 174.900 0.191 0.000 1.158 108 G CA 1.044 46.337 45.100 0.321 0.000 0.771 108 G HN 0.560 nan 8.290 nan 0.000 0.545 109 K N -0.243 120.235 120.400 0.130 0.000 2.097 109 K HA -0.002 4.321 4.320 0.005 0.000 0.206 109 K C 2.518 179.104 176.600 -0.023 0.000 1.049 109 K CA 1.018 57.334 56.287 0.048 0.000 0.933 109 K CB -0.152 32.366 32.500 0.031 0.000 0.717 109 K HN 0.234 nan 8.250 nan 0.000 0.442 110 V N -0.044 119.821 119.914 -0.082 0.000 2.488 110 V HA -0.129 3.995 4.120 0.005 0.000 0.246 110 V C 1.405 177.196 176.094 -0.505 0.000 1.046 110 V CA 1.556 63.640 62.300 -0.359 0.000 1.053 110 V CB -0.258 31.244 31.823 -0.535 0.000 0.679 110 V HN 0.174 nan 8.190 nan 0.000 0.458 111 F N -1.241 118.757 119.950 0.081 0.000 2.712 111 F HA 0.407 4.937 4.527 0.005 0.000 0.297 111 F C 0.709 176.521 175.800 0.019 0.000 1.114 111 F CA -0.103 57.956 58.000 0.099 0.000 1.305 111 F CB 0.301 39.466 39.000 0.275 0.000 1.086 111 F HN -0.064 nan 8.300 nan 0.000 0.599 112 L N 0.875 122.181 121.223 0.137 0.000 2.325 112 L HA 0.472 4.815 4.340 0.005 0.000 0.278 112 L C -0.774 176.087 176.870 -0.017 0.000 1.023 112 L CA -0.703 54.138 54.840 0.001 0.000 0.811 112 L CB 1.390 43.415 42.059 -0.057 0.000 1.249 112 L HN -0.104 nan 8.230 nan 0.000 0.431 113 D N 0.707 121.080 120.400 -0.046 0.000 2.493 113 D HA 0.283 4.926 4.640 0.005 0.000 0.239 113 D C -0.787 175.481 176.300 -0.054 0.000 1.049 113 D CA -0.686 53.291 54.000 -0.038 0.000 1.008 113 D CB 1.613 42.395 40.800 -0.031 0.000 1.398 113 D HN 0.380 nan 8.370 nan 0.000 0.513 114 E N -0.291 119.887 120.200 -0.038 0.000 2.417 114 E HA 0.370 4.723 4.350 0.005 0.000 0.261 114 E C 1.082 177.653 176.600 -0.049 0.000 1.000 114 E CA 0.757 57.133 56.400 -0.040 0.000 0.919 114 E CB 0.179 29.866 29.700 -0.021 0.000 0.955 114 E HN 0.708 nan 8.360 nan 0.000 0.455 115 G N 2.665 111.427 108.800 -0.064 0.000 2.176 115 G HA2 -0.343 3.620 3.960 0.005 0.000 0.253 115 G HA3 -0.343 3.620 3.960 0.005 0.000 0.253 115 G C 0.355 175.202 174.900 -0.088 0.000 0.979 115 G CA 0.315 45.376 45.100 -0.065 0.000 0.641 115 G HN 0.797 nan 8.290 nan 0.000 0.530 116 S N 1.613 117.246 115.700 -0.112 0.000 2.548 116 S HA 0.609 5.083 4.470 0.005 0.000 0.277 116 S C -1.797 172.686 174.600 -0.194 0.000 1.315 116 S CA -0.767 57.355 58.200 -0.130 0.000 1.050 116 S CB 1.988 65.115 63.200 -0.122 0.000 0.918 116 S HN 0.349 nan 8.310 nan 0.000 0.497 117 P HA 0.281 nan 4.420 nan 0.000 0.276 117 P C -0.761 176.352 177.300 -0.311 0.000 1.230 117 P CA -0.361 62.620 63.100 -0.199 0.000 0.776 117 P CB 1.156 32.780 31.700 -0.126 0.000 0.888 118 V N 5.016 124.713 119.914 -0.362 0.000 2.760 118 V HA 0.443 4.566 4.120 0.005 0.000 0.309 118 V C -1.263 174.705 176.094 -0.210 0.000 1.077 118 V CA -1.068 60.932 62.300 -0.500 0.000 0.910 118 V CB 2.224 33.572 31.823 -0.792 0.000 1.008 118 V HN 0.390 nan 8.190 nan 0.000 0.424 119 L N 8.196 129.335 121.223 -0.139 0.000 2.322 119 L HA 0.765 5.109 4.340 0.005 0.000 0.281 119 L C -1.020 175.947 176.870 0.161 0.000 1.014 119 L CA -0.275 54.585 54.840 0.033 0.000 0.815 119 L CB 1.206 43.275 42.059 0.017 0.000 1.247 119 L HN 0.879 nan 8.230 nan 0.000 0.421 120 L N 1.444 122.794 121.223 0.212 0.000 2.502 120 L HA 0.652 4.995 4.340 0.005 0.000 0.253 120 L C -0.749 176.210 176.870 0.149 0.000 1.070 120 L CA -1.001 53.999 54.840 0.268 0.000 0.871 120 L CB 2.288 44.613 42.059 0.443 0.000 1.487 120 L HN 0.529 nan 8.230 nan 0.000 0.408 121 E N 0.523 120.782 120.200 0.098 0.000 2.374 121 E HA 0.582 4.935 4.350 0.005 0.000 0.260 121 E C -0.586 175.985 176.600 -0.049 0.000 1.101 121 E CA -0.437 55.965 56.400 0.005 0.000 0.907 121 E CB 1.479 31.145 29.700 -0.056 0.000 1.014 121 E HN 0.691 nan 8.360 nan 0.000 0.427 122 A N 3.341 126.114 122.820 -0.079 0.000 2.323 122 A HA 0.420 4.743 4.320 0.005 0.000 0.305 122 A C -2.406 174.992 177.584 -0.311 0.000 1.275 122 A CA -1.480 50.453 52.037 -0.173 0.000 0.804 122 A CB 0.526 19.594 19.000 0.113 0.000 1.152 122 A HN 0.317 nan 8.150 nan 0.000 0.487 123 P HA 0.528 nan 4.420 nan 0.000 0.278 123 P C -0.071 176.937 177.300 -0.488 0.000 1.266 123 P CA -0.186 62.316 63.100 -0.997 0.000 0.807 123 P CB 1.975 32.871 31.700 -1.340 0.000 1.094 124 S N -0.572 114.968 115.700 -0.267 0.000 2.840 124 S HA 0.374 4.847 4.470 0.005 0.000 0.307 124 S C -1.483 173.223 174.600 0.177 0.000 1.180 124 S CA -0.562 57.622 58.200 -0.026 0.000 0.846 124 S CB 0.150 63.426 63.200 0.126 0.000 1.233 124 S HN 0.365 nan 8.310 nan 0.000 0.548 125 Y N 3.519 123.919 120.300 0.167 0.000 2.537 125 Y HA 0.248 4.801 4.550 0.005 0.000 0.339 125 Y C 1.506 177.415 175.900 0.015 0.000 1.066 125 Y CA 0.239 58.446 58.100 0.179 0.000 1.357 125 Y CB 0.249 38.837 38.460 0.214 0.000 1.175 125 Y HN 0.720 nan 8.280 nan 0.000 0.525 126 M N 3.631 122.971 119.600 -0.434 0.000 2.279 126 M HA 0.067 4.550 4.480 0.005 0.000 0.264 126 M C 1.715 177.500 176.300 -0.859 0.000 1.062 126 M CA 1.996 56.903 55.300 -0.657 0.000 1.099 126 M CB -0.672 31.468 32.600 -0.766 0.000 1.394 126 M HN 0.675 nan 8.290 nan 0.000 0.426 127 G N 0.416 108.309 108.800 -1.512 0.000 2.422 127 G HA2 -0.007 3.956 3.960 0.005 0.000 0.218 127 G HA3 -0.007 3.956 3.960 0.005 0.000 0.218 127 G C 1.636 175.988 174.900 -0.914 0.000 1.146 127 G CA 0.939 45.340 45.100 -1.165 0.000 0.769 127 G HN 0.641 nan 8.290 nan 0.000 0.547 128 A N 0.839 123.018 122.820 -1.069 0.000 1.873 128 A HA 0.086 4.409 4.320 0.005 0.000 0.215 128 A C 2.383 179.282 177.584 -1.141 0.000 1.186 128 A CA 1.201 52.557 52.037 -1.136 0.000 0.616 128 A CB -0.354 17.918 19.000 -1.214 0.000 0.823 128 A HN 0.353 nan 8.150 nan 0.000 0.442 129 I N -0.563 119.611 120.570 -0.660 0.000 2.163 129 I HA -0.345 3.828 4.170 0.005 0.000 0.243 129 I C 2.828 178.801 176.117 -0.241 0.000 1.085 129 I CA 1.949 63.022 61.300 -0.378 0.000 1.347 129 I CB -0.398 37.325 38.000 -0.461 0.000 1.044 129 I HN 0.511 nan 8.210 nan 0.000 0.408 130 Q N 0.843 120.439 119.800 -0.341 0.000 2.061 130 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 130 Q C 2.345 178.258 176.000 -0.145 0.000 0.984 130 Q CA 2.094 57.764 55.803 -0.222 0.000 0.846 130 Q CB -0.115 28.464 28.738 -0.264 0.000 0.902 130 Q HN 0.575 nan 8.270 nan 0.000 0.421 131 A N 0.186 122.858 122.820 -0.246 0.000 1.877 131 A HA -0.164 4.159 4.320 0.005 0.000 0.216 131 A C 1.692 179.334 177.584 0.098 0.000 1.186 131 A CA 1.376 53.333 52.037 -0.132 0.000 0.620 131 A CB -0.800 18.052 19.000 -0.246 0.000 0.822 131 A HN 0.457 nan 8.150 nan 0.000 0.443 132 F N -0.345 119.650 119.950 0.076 0.000 2.259 132 F HA 0.026 4.556 4.527 0.006 0.000 0.298 132 F C 2.279 178.136 175.800 0.095 0.000 1.088 132 F CA 0.782 58.851 58.000 0.114 0.000 1.358 132 F CB -0.994 38.116 39.000 0.183 0.000 1.040 132 F HN 0.203 nan 8.300 nan 0.000 0.505 133 R N 0.653 121.375 120.500 0.369 0.000 2.117 133 R HA -0.181 4.162 4.340 0.005 0.000 0.243 133 R C 2.221 178.596 176.300 0.125 0.000 1.143 133 R CA 1.078 57.346 56.100 0.280 0.000 0.968 133 R CB -0.601 29.840 30.300 0.235 0.000 0.863 133 R HN 0.288 nan 8.270 nan 0.000 0.444 134 L N 0.622 121.900 121.223 0.092 0.000 2.089 134 L HA -0.267 4.076 4.340 0.005 0.000 0.213 134 L C 2.080 178.975 176.870 0.041 0.000 1.079 134 L CA 1.354 56.223 54.840 0.049 0.000 0.758 134 L CB -0.213 41.869 42.059 0.038 0.000 0.891 134 L HN 0.311 nan 8.230 nan 0.000 0.433 135 Q N -0.401 119.428 119.800 0.049 0.000 2.451 135 Q HA 0.079 4.422 4.340 0.005 0.000 0.206 135 Q C 1.397 177.387 176.000 -0.016 0.000 0.947 135 Q CA 0.843 56.656 55.803 0.016 0.000 0.937 135 Q CB 0.027 28.775 28.738 0.016 0.000 1.025 135 Q HN 0.542 nan 8.270 nan 0.000 0.511 136 G N 2.855 111.647 108.800 -0.013 0.000 2.272 136 G HA2 -0.201 3.762 3.960 0.005 0.000 0.280 136 G HA3 -0.201 3.762 3.960 0.005 0.000 0.280 136 G C -2.267 172.574 174.900 -0.098 0.000 1.067 136 G CA 0.088 45.170 45.100 -0.031 0.000 0.902 136 G HN 0.269 nan 8.290 nan 0.000 0.500 137 P HA 0.357 nan 4.420 nan 0.000 0.277 137 P C -0.112 176.979 177.300 -0.349 0.000 1.271 137 P CA -0.436 62.468 63.100 -0.327 0.000 0.795 137 P CB 0.913 32.294 31.700 -0.532 0.000 1.101 138 R N 0.435 120.758 120.500 -0.296 0.000 2.265 138 R HA 0.428 4.771 4.340 0.005 0.000 0.319 138 R C -0.404 175.755 176.300 -0.236 0.000 1.006 138 R CA -0.500 55.493 56.100 -0.177 0.000 0.880 138 R CB 0.310 30.561 30.300 -0.082 0.000 1.077 138 R HN 0.407 nan 8.270 nan 0.000 0.454 139 F N 3.747 123.694 119.950 -0.006 0.000 2.420 139 F HA 0.261 4.791 4.527 0.006 0.000 0.352 139 F C 0.395 176.200 175.800 0.007 0.000 1.108 139 F CA -0.435 57.568 58.000 0.004 0.000 1.162 139 F CB 0.723 39.746 39.000 0.038 0.000 1.118 139 F HN 0.159 nan 8.300 nan 0.000 0.510 140 L N 3.591 124.910 121.223 0.160 0.000 2.307 140 L HA 0.605 4.948 4.340 0.005 0.000 0.284 140 L C 0.004 176.952 176.870 0.130 0.000 1.023 140 L CA -0.674 54.228 54.840 0.105 0.000 0.810 140 L CB 1.860 43.940 42.059 0.036 0.000 1.231 140 L HN 0.639 nan 8.230 nan 0.000 0.423 141 T N 0.035 114.656 114.554 0.111 0.000 2.908 141 T HA 0.789 5.142 4.350 0.005 0.000 0.290 141 T C -0.444 174.301 174.700 0.075 0.000 1.034 141 T CA -0.776 61.386 62.100 0.103 0.000 1.010 141 T CB 2.111 71.045 68.868 0.111 0.000 1.068 141 T HN 0.420 nan 8.240 nan 0.000 0.481 142 V N -1.609 118.342 119.914 0.061 0.000 2.962 142 V HA 0.807 4.930 4.120 0.005 0.000 0.313 142 V C -3.177 172.940 176.094 0.038 0.000 1.099 142 V CA -3.249 59.079 62.300 0.047 0.000 0.971 142 V CB 1.405 33.247 31.823 0.032 0.000 1.028 142 V HN 0.732 nan 8.190 nan 0.000 0.430 143 P HA 0.326 nan 4.420 nan 0.000 0.266 143 P C -0.484 176.815 177.300 -0.001 0.000 1.195 143 P CA 0.471 63.597 63.100 0.043 0.000 0.768 143 P CB 0.535 32.272 31.700 0.061 0.000 0.838 144 A N 3.013 125.810 122.820 -0.039 0.000 2.276 144 A HA 0.681 5.004 4.320 0.005 0.000 0.316 144 A C 0.498 178.051 177.584 -0.052 0.000 1.229 144 A CA -0.085 51.904 52.037 -0.081 0.000 0.851 144 A CB 0.378 19.271 19.000 -0.177 0.000 1.165 144 A HN 0.585 nan 8.150 nan 0.000 0.513 145 G N 0.522 109.304 108.800 -0.031 0.000 3.108 145 G HA2 0.494 4.457 3.960 0.005 0.000 0.268 145 G HA3 0.494 4.457 3.960 0.005 0.000 0.268 145 G C 0.510 175.407 174.900 -0.004 0.000 1.361 145 G CA 0.153 45.253 45.100 0.001 0.000 1.047 145 G HN 0.826 nan 8.290 nan 0.000 0.540 146 E N -0.943 119.268 120.200 0.019 0.000 2.265 146 E HA -0.093 4.260 4.350 0.005 0.000 0.196 146 E C 0.940 177.546 176.600 0.010 0.000 0.996 146 E CA 1.393 57.808 56.400 0.025 0.000 0.832 146 E CB 0.006 29.731 29.700 0.042 0.000 0.756 146 E HN 0.561 nan 8.360 nan 0.000 0.491 147 E N 0.809 121.009 120.200 -0.001 0.000 2.437 147 E HA 0.256 4.609 4.350 0.005 0.000 0.195 147 E C 0.387 176.967 176.600 -0.032 0.000 1.029 147 E CA -0.027 56.364 56.400 -0.014 0.000 0.948 147 E CB 0.873 30.568 29.700 -0.009 0.000 1.082 147 E HN 0.436 nan 8.360 nan 0.000 0.456 148 G N 2.401 111.176 108.800 -0.042 0.000 2.508 148 G HA2 -0.209 3.754 3.960 0.005 0.000 0.220 148 G HA3 -0.209 3.754 3.960 0.005 0.000 0.220 148 G C -2.650 172.220 174.900 -0.049 0.000 1.287 148 G CA -0.952 44.112 45.100 -0.061 0.000 0.916 148 G HN 0.071 nan 8.290 nan 0.000 0.574 149 P HA 0.259 nan 4.420 nan 0.000 0.271 149 P C -0.699 176.591 177.300 -0.018 0.000 1.218 149 P CA -0.009 63.072 63.100 -0.031 0.000 0.780 149 P CB 0.615 32.299 31.700 -0.026 0.000 0.901 150 D N 2.526 122.922 120.400 -0.006 0.000 2.342 150 D HA 0.023 4.666 4.640 0.005 0.000 0.260 150 D C 1.116 177.415 176.300 -0.001 0.000 1.278 150 D CA 0.132 54.133 54.000 0.001 0.000 0.910 150 D CB 0.168 40.975 40.800 0.012 0.000 1.079 150 D HN 0.248 nan 8.370 nan 0.000 0.496 151 L N 2.856 124.075 121.223 -0.006 0.000 2.240 151 L HA -0.074 4.269 4.340 0.005 0.000 0.211 151 L C 1.627 178.493 176.870 -0.006 0.000 1.106 151 L CA 0.369 55.204 54.840 -0.009 0.000 0.793 151 L CB -0.031 42.019 42.059 -0.015 0.000 0.927 151 L HN 0.294 nan 8.230 nan 0.000 0.446 152 D N 0.742 121.141 120.400 -0.002 0.000 2.117 152 D HA -0.138 4.505 4.640 0.005 0.000 0.198 152 D C 2.263 178.565 176.300 0.004 0.000 0.982 152 D CA 1.508 55.508 54.000 -0.000 0.000 0.828 152 D CB 0.057 40.858 40.800 0.002 0.000 0.967 152 D HN 0.263 nan 8.370 nan 0.000 0.464 153 A N 0.806 123.631 122.820 0.009 0.000 1.902 153 A HA -0.139 4.184 4.320 0.005 0.000 0.217 153 A C 2.159 179.750 177.584 0.012 0.000 1.181 153 A CA 0.973 53.018 52.037 0.014 0.000 0.623 153 A CB -0.748 18.265 19.000 0.021 0.000 0.818 153 A HN 0.228 nan 8.150 nan 0.000 0.443 154 L N -0.025 121.203 121.223 0.008 0.000 2.012 154 L HA -0.175 4.168 4.340 0.005 0.000 0.210 154 L C 2.249 179.119 176.870 0.001 0.000 1.073 154 L CA 2.755 57.599 54.840 0.006 0.000 0.748 154 L CB -0.715 41.346 42.059 0.002 0.000 0.891 154 L HN 0.489 nan 8.230 nan 0.000 0.431 155 E N -0.468 119.730 120.200 -0.003 0.000 2.118 155 E HA -0.227 4.126 4.350 0.005 0.000 0.195 155 E C 2.078 178.676 176.600 -0.003 0.000 0.992 155 E CA 1.414 57.811 56.400 -0.006 0.000 0.804 155 E CB -0.083 29.612 29.700 -0.008 0.000 0.741 155 E HN 0.490 nan 8.360 nan 0.000 0.458 156 E N -0.332 119.869 120.200 0.001 0.000 2.072 156 E HA -0.110 4.243 4.350 0.005 0.000 0.191 156 E C 2.231 178.834 176.600 0.004 0.000 0.985 156 E CA 0.968 57.370 56.400 0.003 0.000 0.801 156 E CB -0.252 29.453 29.700 0.007 0.000 0.750 156 E HN 0.209 nan 8.360 nan 0.000 0.452 157 V N 1.621 121.539 119.914 0.007 0.000 2.343 157 V HA -0.216 3.907 4.120 0.005 0.000 0.247 157 V C 2.459 178.552 176.094 -0.001 0.000 1.051 157 V CA 1.273 63.577 62.300 0.007 0.000 1.036 157 V CB -0.455 31.375 31.823 0.012 0.000 0.654 157 V HN 0.220 nan 8.190 nan 0.000 0.451 158 L N -0.589 120.632 121.223 -0.003 0.000 2.376 158 L HA -0.109 4.234 4.340 0.005 0.000 0.219 158 L C 2.385 179.250 176.870 -0.008 0.000 1.133 158 L CA 1.197 56.032 54.840 -0.008 0.000 0.816 158 L CB -0.531 41.522 42.059 -0.010 0.000 0.933 158 L HN 0.331 nan 8.230 nan 0.000 0.449 159 K N -0.089 120.307 120.400 -0.006 0.000 2.288 159 K HA -0.069 4.254 4.320 0.005 0.000 0.201 159 K C 1.990 178.587 176.600 -0.005 0.000 1.048 159 K CA 0.812 57.095 56.287 -0.006 0.000 0.956 159 K CB 0.128 32.626 32.500 -0.004 0.000 0.746 159 K HN 0.249 nan 8.250 nan 0.000 0.461 160 R N -0.202 120.295 120.500 -0.004 0.000 2.250 160 R HA 0.142 4.486 4.340 0.005 0.000 0.194 160 R C 0.096 176.391 176.300 -0.008 0.000 0.927 160 R CA 0.387 56.484 56.100 -0.004 0.000 1.052 160 R CB 0.772 31.072 30.300 -0.001 0.000 1.055 160 R HN -0.010 nan 8.270 nan 0.000 0.537 161 E N 0.374 120.568 120.200 -0.011 0.000 2.367 161 E HA 0.238 4.591 4.350 0.005 0.000 0.273 161 E C -1.273 175.314 176.600 -0.022 0.000 0.903 161 E CA -0.746 55.643 56.400 -0.019 0.000 0.764 161 E CB 2.583 32.269 29.700 -0.022 0.000 1.252 161 E HN -0.067 nan 8.360 nan 0.000 0.446 162 R N 2.856 123.340 120.500 -0.028 0.000 2.332 162 R HA 0.290 4.633 4.340 0.005 0.000 0.306 162 R C -2.229 174.040 176.300 -0.051 0.000 1.117 162 R CA -1.582 54.501 56.100 -0.029 0.000 1.108 162 R CB 0.444 30.733 30.300 -0.018 0.000 1.126 162 R HN 0.186 nan 8.270 nan 0.000 0.548 163 P HA 0.025 nan 4.420 nan 0.000 0.269 163 P C -0.014 177.207 177.300 -0.132 0.000 1.209 163 P CA -0.257 62.770 63.100 -0.122 0.000 0.776 163 P CB 0.890 32.521 31.700 -0.114 0.000 0.876 164 R N 1.301 121.666 120.500 -0.226 0.000 2.115 164 R HA 0.041 4.384 4.340 0.005 0.000 0.230 164 R C 0.858 177.077 176.300 -0.134 0.000 1.111 164 R CA 1.241 57.244 56.100 -0.161 0.000 0.976 164 R CB -0.732 29.448 30.300 -0.199 0.000 0.870 164 R HN 0.678 nan 8.270 nan 0.000 0.445 165 F N -3.315 116.528 119.950 -0.178 0.000 2.773 165 F HA 0.487 5.016 4.527 0.005 0.000 0.314 165 F C -1.704 174.038 175.800 -0.096 0.000 1.160 165 F CA -1.862 56.018 58.000 -0.200 0.000 0.920 165 F CB 0.545 39.331 39.000 -0.355 0.000 1.323 165 F HN -0.344 nan 8.300 nan 0.000 0.457 166 L N 2.562 123.968 121.223 0.305 0.000 2.305 166 L HA 0.433 4.776 4.340 0.005 0.000 0.284 166 L C -1.123 175.983 176.870 0.395 0.000 1.013 166 L CA -0.646 54.341 54.840 0.245 0.000 0.819 166 L CB 1.272 43.404 42.059 0.122 0.000 1.227 166 L HN 0.676 nan 8.230 nan 0.000 0.417 167 Y N 4.827 125.334 120.300 0.344 0.000 2.341 167 Y HA 0.749 5.302 4.550 0.005 0.000 0.340 167 Y C -1.119 174.899 175.900 0.196 0.000 0.997 167 Y CA -0.564 57.734 58.100 0.330 0.000 1.149 167 Y CB 0.676 39.482 38.460 0.577 0.000 1.171 167 Y HN 0.471 nan 8.280 nan 0.000 0.494 168 L N 7.178 128.120 121.223 -0.468 0.000 2.393 168 L HA 0.551 4.894 4.340 0.005 0.000 0.260 168 L C -1.004 175.575 176.870 -0.484 0.000 1.002 168 L CA -0.987 53.625 54.840 -0.380 0.000 0.818 168 L CB 2.719 44.688 42.059 -0.149 0.000 1.369 168 L HN 0.536 nan 8.230 nan 0.000 0.412 169 I N 1.906 122.284 120.570 -0.321 0.000 2.862 169 I HA 0.223 4.396 4.170 0.005 0.000 0.285 169 I C -1.919 174.104 176.117 -0.158 0.000 1.339 169 I CA -1.177 59.991 61.300 -0.219 0.000 1.002 169 I CB 1.186 39.102 38.000 -0.140 0.000 1.618 169 I HN 0.354 nan 8.210 nan 0.000 0.593 170 P HA -0.045 nan 4.420 nan 0.000 0.220 170 P C 0.407 177.551 177.300 -0.260 0.000 1.148 170 P CA 1.087 64.088 63.100 -0.165 0.000 0.803 170 P CB 0.264 31.887 31.700 -0.128 0.000 0.782 171 S N 0.553 116.072 115.700 -0.302 0.000 2.543 171 S HA 0.373 4.846 4.470 0.005 0.000 0.299 171 S C -0.691 173.578 174.600 -0.551 0.000 1.125 171 S CA -0.478 57.335 58.200 -0.644 0.000 1.098 171 S CB -1.037 61.881 63.200 -0.471 0.000 1.063 171 S HN 0.040 nan 8.310 nan 0.000 0.493 172 F N 0.503 120.431 119.950 -0.037 0.000 2.781 172 F HA -0.167 4.363 4.527 0.005 0.000 0.350 172 F C 0.676 176.412 175.800 -0.106 0.000 1.048 172 F CA -0.152 57.787 58.000 -0.101 0.000 1.134 172 F CB -2.001 36.896 39.000 -0.172 0.000 1.440 172 F HN 0.555 nan 8.300 nan 0.000 0.799 173 Q N 1.572 121.369 119.800 -0.005 0.000 2.333 173 Q HA -0.050 4.293 4.340 0.005 0.000 0.299 173 Q C 0.421 176.391 176.000 -0.049 0.000 1.067 173 Q CA 0.263 56.041 55.803 -0.041 0.000 0.943 173 Q CB 0.574 29.242 28.738 -0.117 0.000 1.233 173 Q HN 0.465 nan 8.270 nan 0.000 0.401 174 N N 5.018 123.716 118.700 -0.003 0.000 2.419 174 N HA 0.201 4.944 4.740 0.005 0.000 0.264 174 N C -2.147 173.211 175.510 -0.255 0.000 1.031 174 N CA -1.975 51.013 53.050 -0.103 0.000 0.951 174 N CB 1.169 39.724 38.487 0.113 0.000 1.101 174 N HN 0.359 nan 8.380 nan 0.000 0.488 175 P HA 0.112 nan 4.420 nan 0.000 0.281 175 P C 0.626 177.541 177.300 -0.642 0.000 1.291 175 P CA 0.319 62.872 63.100 -0.911 0.000 0.906 175 P CB 0.276 30.994 31.700 -1.637 0.000 1.388 176 T N -4.530 109.622 114.554 -0.670 0.000 3.055 176 T HA 0.205 4.558 4.350 0.005 0.000 0.265 176 T C 1.704 176.368 174.700 -0.061 0.000 1.111 176 T CA 1.090 62.906 62.100 -0.473 0.000 1.118 176 T CB -1.164 67.403 68.868 -0.501 0.000 0.909 176 T HN 0.178 nan 8.240 nan 0.000 0.501 177 G N 1.021 109.812 108.800 -0.016 0.000 2.184 177 G HA2 -0.131 3.832 3.960 0.005 0.000 0.264 177 G HA3 -0.131 3.832 3.960 0.005 0.000 0.264 177 G C 0.515 175.476 174.900 0.101 0.000 0.975 177 G CA 0.025 45.183 45.100 0.097 0.000 0.642 177 G HN 1.094 nan 8.290 nan 0.000 0.536 178 G N -0.407 108.398 108.800 0.007 0.000 2.391 178 G HA2 0.483 4.446 3.960 0.005 0.000 0.234 178 G HA3 0.483 4.446 3.960 0.005 0.000 0.234 178 G C -0.135 174.749 174.900 -0.027 0.000 1.284 178 G CA 0.440 45.538 45.100 -0.003 0.000 0.873 178 G HN 1.188 nan 8.290 nan 0.000 0.549 179 L N 2.057 123.265 121.223 -0.024 0.000 2.298 179 L HA 0.469 4.812 4.340 0.005 0.000 0.284 179 L C 0.481 177.289 176.870 -0.104 0.000 1.013 179 L CA -0.362 54.398 54.840 -0.134 0.000 0.824 179 L CB 1.667 43.677 42.059 -0.082 0.000 1.221 179 L HN 0.421 nan 8.230 nan 0.000 0.418 180 T N 7.578 122.051 114.554 -0.136 0.000 2.752 180 T HA 0.308 4.662 4.350 0.005 0.000 0.295 180 T C -2.375 172.271 174.700 -0.089 0.000 0.923 180 T CA -0.673 61.370 62.100 -0.095 0.000 1.112 180 T CB 0.287 69.098 68.868 -0.095 0.000 0.884 180 T HN 0.472 nan 8.240 nan 0.000 0.525 181 P HA 0.173 nan 4.420 nan 0.000 0.274 181 P C 1.067 178.338 177.300 -0.048 0.000 1.246 181 P CA -0.746 62.326 63.100 -0.047 0.000 0.795 181 P CB 0.705 32.389 31.700 -0.026 0.000 1.006 182 L N 2.710 123.907 121.223 -0.044 0.000 2.013 182 L HA -0.108 4.235 4.340 0.005 0.000 0.212 182 L C -0.905 175.942 176.870 -0.038 0.000 1.073 182 L CA 2.786 57.600 54.840 -0.043 0.000 0.753 182 L CB -2.514 39.521 42.059 -0.039 0.000 0.890 182 L HN 0.337 nan 8.230 nan 0.000 0.432 183 P HA -0.154 nan 4.420 nan 0.000 0.215 183 P C 1.525 178.806 177.300 -0.032 0.000 1.153 183 P CA 2.017 65.100 63.100 -0.029 0.000 0.853 183 P CB -0.198 31.488 31.700 -0.023 0.000 0.788 184 A N -0.244 122.557 122.820 -0.033 0.000 1.930 184 A HA -0.187 4.136 4.320 0.005 0.000 0.217 184 A C 2.224 179.784 177.584 -0.040 0.000 1.175 184 A CA 1.326 53.343 52.037 -0.034 0.000 0.627 184 A CB -0.978 18.002 19.000 -0.034 0.000 0.815 184 A HN 0.062 nan 8.150 nan 0.000 0.443 185 R N -0.145 120.329 120.500 -0.044 0.000 2.096 185 R HA -0.108 4.235 4.340 0.005 0.000 0.235 185 R C 2.130 178.404 176.300 -0.044 0.000 1.127 185 R CA 1.678 57.751 56.100 -0.045 0.000 0.968 185 R CB -0.246 30.024 30.300 -0.048 0.000 0.861 185 R HN 0.498 nan 8.270 nan 0.000 0.440 186 K N 0.078 120.451 120.400 -0.044 0.000 2.057 186 K HA -0.120 4.203 4.320 0.005 0.000 0.206 186 K C 2.201 178.770 176.600 -0.052 0.000 1.050 186 K CA 0.916 57.174 56.287 -0.048 0.000 0.935 186 K CB -0.097 32.377 32.500 -0.043 0.000 0.715 186 K HN 0.085 nan 8.250 nan 0.000 0.439 187 R N 1.084 121.557 120.500 -0.045 0.000 2.073 187 R HA -0.151 4.192 4.340 0.005 0.000 0.234 187 R C 2.321 178.591 176.300 -0.050 0.000 1.134 187 R CA 1.136 57.210 56.100 -0.044 0.000 0.952 187 R CB -0.296 29.983 30.300 -0.035 0.000 0.850 187 R HN 0.078 nan 8.270 nan 0.000 0.433 188 L N 1.182 122.377 121.223 -0.046 0.000 1.989 188 L HA -0.187 4.156 4.340 0.005 0.000 0.211 188 L C 2.200 179.032 176.870 -0.063 0.000 1.071 188 L CA 1.615 56.428 54.840 -0.045 0.000 0.749 188 L CB -0.805 41.233 42.059 -0.036 0.000 0.890 188 L HN 0.301 nan 8.230 nan 0.000 0.431 189 L N -0.633 120.549 121.223 -0.069 0.000 2.012 189 L HA -0.246 4.097 4.340 0.005 0.000 0.210 189 L C 2.529 179.302 176.870 -0.162 0.000 1.073 189 L CA 1.796 56.573 54.840 -0.105 0.000 0.748 189 L CB -0.838 41.169 42.059 -0.087 0.000 0.891 189 L HN 0.408 nan 8.230 nan 0.000 0.431 190 Q N -0.901 118.825 119.800 -0.124 0.000 2.096 190 Q HA -0.246 4.097 4.340 0.005 0.000 0.204 190 Q C 2.255 178.179 176.000 -0.128 0.000 0.982 190 Q CA 2.336 58.063 55.803 -0.126 0.000 0.850 190 Q CB -0.378 28.308 28.738 -0.086 0.000 0.901 190 Q HN 0.607 nan 8.270 nan 0.000 0.422 191 M N -0.411 119.129 119.600 -0.099 0.000 2.117 191 M HA -0.152 4.332 4.480 0.005 0.000 0.262 191 M C 2.307 178.548 176.300 -0.098 0.000 1.065 191 M CA 1.103 56.355 55.300 -0.080 0.000 1.114 191 M CB -0.209 32.359 32.600 -0.053 0.000 1.361 191 M HN -0.025 nan 8.290 nan 0.000 0.408 192 V N 0.181 120.020 119.914 -0.125 0.000 2.379 192 V HA -0.225 3.898 4.120 0.005 0.000 0.245 192 V C 2.319 178.239 176.094 -0.290 0.000 1.044 192 V CA 1.568 63.787 62.300 -0.135 0.000 1.036 192 V CB -0.454 31.322 31.823 -0.079 0.000 0.664 192 V HN 0.484 nan 8.190 nan 0.000 0.453 193 M N -0.586 118.710 119.600 -0.506 0.000 2.117 193 M HA -0.227 4.256 4.480 0.005 0.000 0.262 193 M C 2.186 178.310 176.300 -0.294 0.000 1.065 193 M CA 1.892 56.770 55.300 -0.704 0.000 1.114 193 M CB -0.543 31.672 32.600 -0.643 0.000 1.361 193 M HN 0.321 nan 8.290 nan 0.000 0.408 194 E N -0.113 119.976 120.200 -0.185 0.000 2.209 194 E HA -0.164 4.189 4.350 0.005 0.000 0.196 194 E C 1.722 178.287 176.600 -0.059 0.000 0.993 194 E CA 0.959 57.300 56.400 -0.097 0.000 0.819 194 E CB 0.116 29.770 29.700 -0.077 0.000 0.745 194 E HN 0.399 nan 8.360 nan 0.000 0.477 195 R N -1.143 119.323 120.500 -0.057 0.000 2.397 195 R HA 0.127 4.470 4.340 0.005 0.000 0.241 195 R C 0.487 176.799 176.300 0.020 0.000 0.914 195 R CA 0.420 56.509 56.100 -0.017 0.000 1.071 195 R CB 1.088 31.377 30.300 -0.018 0.000 1.116 195 R HN 0.132 nan 8.270 nan 0.000 0.524 196 G N 2.263 111.089 108.800 0.044 0.000 2.350 196 G HA2 -0.272 3.691 3.960 0.005 0.000 0.298 196 G HA3 -0.272 3.691 3.960 0.005 0.000 0.298 196 G C -0.154 174.849 174.900 0.172 0.000 1.037 196 G CA 0.200 45.403 45.100 0.172 0.000 1.074 196 G HN 0.145 nan 8.290 nan 0.000 0.511 197 L N -0.893 120.430 121.223 0.165 0.000 2.375 197 L HA 0.653 4.996 4.340 0.005 0.000 0.268 197 L C 0.810 177.776 176.870 0.158 0.000 1.058 197 L CA -1.338 53.570 54.840 0.112 0.000 0.803 197 L CB 1.728 43.820 42.059 0.055 0.000 1.212 197 L HN 0.002 nan 8.230 nan 0.000 0.451 198 V N 2.115 122.068 119.914 0.066 0.000 2.481 198 V HA 0.382 4.505 4.120 0.005 0.000 0.286 198 V C -0.051 176.071 176.094 0.046 0.000 1.042 198 V CA -0.607 61.696 62.300 0.005 0.000 0.928 198 V CB 1.814 33.520 31.823 -0.194 0.000 0.986 198 V HN 0.381 nan 8.190 nan 0.000 0.462 199 V N 4.711 124.654 119.914 0.049 0.000 2.495 199 V HA 0.413 4.536 4.120 0.005 0.000 0.298 199 V C -0.242 175.848 176.094 -0.006 0.000 1.031 199 V CA -0.637 61.702 62.300 0.064 0.000 0.871 199 V CB 2.118 33.997 31.823 0.092 0.000 0.988 199 V HN 0.605 nan 8.190 nan 0.000 0.432 200 V N 4.430 124.324 119.914 -0.033 0.000 2.333 200 V HA 0.332 4.455 4.120 0.005 0.000 0.274 200 V C 0.196 176.287 176.094 -0.005 0.000 1.028 200 V CA -0.347 61.911 62.300 -0.070 0.000 0.851 200 V CB 1.270 32.958 31.823 -0.226 0.000 1.000 200 V HN 0.958 nan 8.190 nan 0.000 0.456 201 E N 4.144 124.335 120.200 -0.016 0.000 2.109 201 E HA 0.234 4.587 4.350 0.005 0.000 0.278 201 E C -1.011 175.480 176.600 -0.182 0.000 0.954 201 E CA -0.642 55.720 56.400 -0.064 0.000 0.779 201 E CB 1.018 30.766 29.700 0.081 0.000 1.093 201 E HN 0.644 nan 8.360 nan 0.000 0.401 202 D N 4.114 124.376 120.400 -0.230 0.000 2.359 202 D HA 0.118 4.761 4.640 0.005 0.000 0.230 202 D C -0.859 175.283 176.300 -0.263 0.000 1.118 202 D CA -0.370 53.493 54.000 -0.228 0.000 0.844 202 D CB 1.269 42.022 40.800 -0.078 0.000 1.059 202 D HN 0.371 nan 8.370 nan 0.000 0.493 203 D N 2.602 122.765 120.400 -0.396 0.000 2.755 203 D HA 0.288 4.931 4.640 0.005 0.000 0.257 203 D C 1.317 177.441 176.300 -0.293 0.000 1.291 203 D CA -0.240 53.582 54.000 -0.298 0.000 0.836 203 D CB 0.445 41.051 40.800 -0.324 0.000 1.059 203 D HN 0.432 nan 8.370 nan 0.000 0.486 204 A N -0.369 122.229 122.820 -0.371 0.000 1.948 204 A HA -0.216 4.107 4.320 0.005 0.000 0.220 204 A C 1.101 178.344 177.584 -0.568 0.000 1.177 204 A CA 1.290 52.987 52.037 -0.567 0.000 0.636 204 A CB -0.562 17.937 19.000 -0.836 0.000 0.815 204 A HN 0.412 nan 8.150 nan 0.000 0.449 205 Y N -0.910 119.390 120.300 0.000 0.000 2.524 205 Y HA 0.219 4.771 4.550 0.004 0.000 0.266 205 Y C 1.851 177.889 175.900 0.229 0.000 1.180 205 Y CA -0.005 58.151 58.100 0.093 0.000 1.244 205 Y CB -0.316 38.221 38.460 0.129 0.000 1.125 205 Y HN 0.379 nan 8.280 nan 0.000 0.524 206 R N 1.139 121.780 120.500 0.235 0.000 2.134 206 R HA -0.221 4.122 4.340 0.005 0.000 0.248 206 R C 1.112 177.685 176.300 0.454 0.000 1.143 206 R CA 2.217 58.481 56.100 0.272 0.000 0.957 206 R CB 0.024 30.444 30.300 0.200 0.000 0.867 206 R HN 0.201 nan 8.270 nan 0.000 0.441 207 E N 0.221 120.671 120.200 0.418 0.000 2.489 207 E HA -0.016 4.337 4.350 0.005 0.000 0.193 207 E C 0.582 177.305 176.600 0.204 0.000 1.057 207 E CA 0.211 56.861 56.400 0.415 0.000 0.866 207 E CB 0.325 30.230 29.700 0.342 0.000 0.916 207 E HN 0.271 nan 8.360 nan 0.000 0.500 208 L N 1.863 123.229 121.223 0.237 0.000 2.888 208 L HA 0.069 4.412 4.340 0.005 0.000 0.237 208 L C -0.041 176.674 176.870 -0.258 0.000 1.288 208 L CA -0.209 54.647 54.840 0.028 0.000 1.110 208 L CB -1.282 40.771 42.059 -0.010 0.000 1.441 208 L HN 0.030 nan 8.230 nan 0.000 0.474 209 Y N -4.013 116.278 120.300 -0.015 0.000 2.346 209 Y HA 0.334 4.888 4.550 0.005 0.000 0.330 209 Y C 0.735 176.643 175.900 0.014 0.000 1.178 209 Y CA -0.774 57.251 58.100 -0.124 0.000 1.331 209 Y CB 0.210 38.838 38.460 0.279 0.000 1.253 209 Y HN -0.022 nan 8.280 nan 0.000 0.529 210 F N 1.614 121.576 119.950 0.019 0.000 2.698 210 F HA 0.311 4.841 4.527 0.005 0.000 0.295 210 F C 1.518 177.375 175.800 0.095 0.000 1.124 210 F CA -0.379 57.617 58.000 -0.008 0.000 1.426 210 F CB -0.638 38.330 39.000 -0.052 0.000 1.120 210 F HN 0.781 nan 8.300 nan 0.000 0.583 211 G N -0.454 108.577 108.800 0.384 0.000 2.509 211 G HA2 0.105 4.068 3.960 0.005 0.000 0.269 211 G HA3 0.105 4.068 3.960 0.005 0.000 0.269 211 G C 0.879 175.974 174.900 0.325 0.000 1.416 211 G CA -0.170 45.107 45.100 0.295 0.000 1.052 211 G HN 0.194 nan 8.290 nan 0.000 0.542 212 E N -1.192 119.139 120.200 0.219 0.000 2.072 212 E HA 0.184 4.537 4.350 0.005 0.000 0.191 212 E C 1.016 177.745 176.600 0.215 0.000 0.985 212 E CA 1.018 57.533 56.400 0.191 0.000 0.801 212 E CB 0.034 29.801 29.700 0.111 0.000 0.750 212 E HN 0.526 nan 8.360 nan 0.000 0.452 213 A N 0.025 122.897 122.820 0.086 0.000 2.593 213 A HA 0.542 4.865 4.320 0.005 0.000 0.290 213 A C -1.031 176.215 177.584 -0.563 0.000 1.126 213 A CA -0.893 51.035 52.037 -0.181 0.000 0.695 213 A CB 1.044 19.990 19.000 -0.090 0.000 1.290 213 A HN 0.254 nan 8.150 nan 0.000 0.414 214 R N 0.583 120.541 120.500 -0.903 0.000 2.500 214 R HA 0.715 5.058 4.340 0.005 0.000 0.275 214 R C -0.998 175.139 176.300 -0.272 0.000 1.051 214 R CA -0.591 55.120 56.100 -0.648 0.000 1.088 214 R CB 0.415 30.359 30.300 -0.594 0.000 1.063 214 R HN 0.532 nan 8.270 nan 0.000 0.511 215 L N 2.214 123.328 121.223 -0.183 0.000 2.417 215 L HA 0.334 4.677 4.340 0.005 0.000 0.268 215 L C -1.722 175.087 176.870 -0.101 0.000 1.158 215 L CA -2.350 52.416 54.840 -0.123 0.000 0.819 215 L CB 0.712 42.701 42.059 -0.117 0.000 1.112 215 L HN 0.545 nan 8.230 nan 0.000 0.458 216 P HA 0.018 nan 4.420 nan 0.000 0.265 216 P C -0.460 176.811 177.300 -0.047 0.000 1.193 216 P CA -0.298 62.766 63.100 -0.060 0.000 0.765 216 P CB 0.559 32.227 31.700 -0.054 0.000 0.823 217 S N 2.431 118.115 115.700 -0.026 0.000 2.600 217 S HA 0.134 4.607 4.470 0.005 0.000 0.265 217 S C 1.545 176.164 174.600 0.031 0.000 1.325 217 S CA -0.628 57.587 58.200 0.026 0.000 1.002 217 S CB 0.121 63.367 63.200 0.077 0.000 0.921 217 S HN 0.343 nan 8.310 nan 0.000 0.554 218 L N 0.193 121.455 121.223 0.065 0.000 2.079 218 L HA -0.060 4.283 4.340 0.005 0.000 0.210 218 L C 2.305 179.225 176.870 0.084 0.000 1.081 218 L CA 1.571 56.447 54.840 0.059 0.000 0.752 218 L CB -0.628 41.472 42.059 0.068 0.000 0.896 218 L HN 0.782 nan 8.230 nan 0.000 0.433 219 F N 1.082 121.029 119.950 -0.006 0.000 2.134 219 F HA -0.225 4.305 4.527 0.005 0.000 0.299 219 F C 2.394 178.125 175.800 -0.115 0.000 1.097 219 F CA 1.745 59.709 58.000 -0.061 0.000 1.264 219 F CB -0.024 38.873 39.000 -0.170 0.000 1.001 219 F HN 0.050 nan 8.300 nan 0.000 0.479 220 E N 0.302 120.471 120.200 -0.051 0.000 2.072 220 E HA -0.176 4.177 4.350 0.005 0.000 0.191 220 E C 2.288 178.802 176.600 -0.143 0.000 0.985 220 E CA 1.397 57.723 56.400 -0.124 0.000 0.801 220 E CB -0.272 29.389 29.700 -0.064 0.000 0.750 220 E HN 0.441 nan 8.360 nan 0.000 0.452 221 L N 0.644 121.811 121.223 -0.094 0.000 2.046 221 L HA -0.204 4.139 4.340 0.005 0.000 0.208 221 L C 2.595 179.409 176.870 -0.093 0.000 1.077 221 L CA 1.099 55.891 54.840 -0.080 0.000 0.747 221 L CB -0.510 41.516 42.059 -0.054 0.000 0.896 221 L HN 0.155 nan 8.230 nan 0.000 0.432 222 A N -0.081 122.675 122.820 -0.107 0.000 1.902 222 A HA -0.245 4.078 4.320 0.005 0.000 0.217 222 A C 2.490 179.978 177.584 -0.162 0.000 1.181 222 A CA 1.745 53.738 52.037 -0.073 0.000 0.623 222 A CB -0.613 18.363 19.000 -0.041 0.000 0.818 222 A HN 0.333 nan 8.150 nan 0.000 0.443 223 R N -0.052 120.245 120.500 -0.338 0.000 2.081 223 R HA -0.176 4.167 4.340 0.005 0.000 0.235 223 R C 2.145 178.346 176.300 -0.164 0.000 1.131 223 R CA 1.869 57.773 56.100 -0.326 0.000 0.960 223 R CB -0.379 29.654 30.300 -0.445 0.000 0.856 223 R HN 0.746 nan 8.270 nan 0.000 0.436 224 E N -0.178 119.943 120.200 -0.132 0.000 2.085 224 E HA -0.174 4.179 4.350 0.005 0.000 0.194 224 E C 1.560 178.126 176.600 -0.058 0.000 0.994 224 E CA 1.362 57.713 56.400 -0.081 0.000 0.801 224 E CB -0.097 29.560 29.700 -0.071 0.000 0.743 224 E HN 0.463 nan 8.360 nan 0.000 0.453 225 A N -0.064 122.725 122.820 -0.051 0.000 2.119 225 A HA 0.178 4.501 4.320 0.005 0.000 0.216 225 A C 1.766 179.351 177.584 0.001 0.000 1.152 225 A CA 1.050 53.073 52.037 -0.024 0.000 0.708 225 A CB -0.397 18.590 19.000 -0.023 0.000 0.805 225 A HN 0.512 nan 8.150 nan 0.000 0.460 226 G N -2.385 106.408 108.800 -0.012 0.000 2.147 226 G HA2 -0.304 3.659 3.960 0.005 0.000 0.244 226 G HA3 -0.304 3.659 3.960 0.005 0.000 0.244 226 G C -0.072 174.860 174.900 0.053 0.000 1.005 226 G CA 0.344 45.444 45.100 -0.001 0.000 0.713 226 G HN 0.785 nan 8.290 nan 0.000 0.515 227 Y N 1.755 122.005 120.300 -0.083 0.000 2.350 227 Y HA 0.547 5.100 4.550 0.005 0.000 0.340 227 Y C -1.040 174.821 175.900 -0.066 0.000 1.006 227 Y CA -2.009 56.052 58.100 -0.065 0.000 1.166 227 Y CB 1.702 40.121 38.460 -0.068 0.000 1.168 227 Y HN 0.040 nan 8.280 nan 0.000 0.502 228 P HA 0.156 nan 4.420 nan 0.000 0.255 228 P C 0.725 177.760 177.300 -0.442 0.000 1.248 228 P CA 0.536 63.428 63.100 -0.347 0.000 0.807 228 P CB 0.389 32.003 31.700 -0.144 0.000 1.150 229 G N -0.026 108.219 108.800 -0.924 0.000 3.233 229 G HA2 0.203 4.166 3.960 0.005 0.000 0.227 229 G HA3 0.203 4.166 3.960 0.005 0.000 0.227 229 G C 0.082 174.946 174.900 -0.060 0.000 1.175 229 G CA 0.028 44.846 45.100 -0.471 0.000 0.781 229 G HN 0.139 nan 8.290 nan 0.000 0.542 230 V N 1.693 121.631 119.914 0.041 0.000 2.370 230 V HA 0.383 4.507 4.120 0.005 0.000 0.279 230 V C -0.120 176.144 176.094 0.283 0.000 1.029 230 V CA -0.744 61.671 62.300 0.191 0.000 0.870 230 V CB 1.631 33.619 31.823 0.274 0.000 0.984 230 V HN 0.131 nan 8.190 nan 0.000 0.451 231 I N 5.469 126.136 120.570 0.161 0.000 2.315 231 I HA 0.309 4.482 4.170 0.005 0.000 0.291 231 I C -0.786 175.408 176.117 0.127 0.000 1.006 231 I CA -0.449 60.932 61.300 0.136 0.000 1.265 231 I CB 0.808 38.818 38.000 0.018 0.000 1.387 231 I HN 0.595 nan 8.210 nan 0.000 0.475 232 Y N 7.781 128.030 120.300 -0.086 0.000 2.331 232 Y HA 0.600 5.153 4.550 0.006 0.000 0.338 232 Y C -1.070 174.720 175.900 -0.183 0.000 0.992 232 Y CA -0.740 57.234 58.100 -0.210 0.000 1.121 232 Y CB 0.922 38.987 38.460 -0.659 0.000 1.184 232 Y HN 0.335 nan 8.280 nan 0.000 0.469 233 L N 6.790 127.582 121.223 -0.718 0.000 2.313 233 L HA 0.797 5.140 4.340 0.005 0.000 0.283 233 L C 0.276 176.532 176.870 -1.023 0.000 1.013 233 L CA -0.808 53.646 54.840 -0.644 0.000 0.816 233 L CB 1.553 43.402 42.059 -0.349 0.000 1.236 233 L HN 0.842 nan 8.230 nan 0.000 0.419 234 G N 0.790 108.834 108.800 -1.260 0.000 2.658 234 G HA2 0.641 4.604 3.960 0.005 0.000 0.292 234 G HA3 0.641 4.604 3.960 0.005 0.000 0.292 234 G C -1.653 172.389 174.900 -1.430 0.000 1.320 234 G CA -0.417 43.828 45.100 -1.425 0.000 0.933 234 G HN 0.435 nan 8.290 nan 0.000 0.476 235 S N -1.228 113.968 115.700 -0.840 0.000 2.546 235 S HA 0.560 5.033 4.470 0.005 0.000 0.274 235 S C -0.535 173.890 174.600 -0.291 0.000 1.121 235 S CA -0.584 57.316 58.200 -0.499 0.000 0.887 235 S CB 1.059 64.070 63.200 -0.314 0.000 1.094 235 S HN 0.365 nan 8.310 nan 0.000 0.474 236 F N 1.930 121.968 119.950 0.147 0.000 2.797 236 F HA 0.216 4.745 4.527 0.005 0.000 0.302 236 F C 2.326 178.209 175.800 0.138 0.000 1.130 236 F CA 0.114 58.240 58.000 0.209 0.000 1.387 236 F CB -0.028 39.083 39.000 0.186 0.000 1.107 236 F HN 0.480 nan 8.300 nan 0.000 0.577 237 S N -0.008 115.795 115.700 0.173 0.000 2.368 237 S HA -0.123 4.350 4.470 0.005 0.000 0.224 237 S C 2.018 176.705 174.600 0.145 0.000 1.029 237 S CA 1.140 59.420 58.200 0.134 0.000 0.988 237 S CB -0.046 63.179 63.200 0.041 0.000 0.838 237 S HN 0.201 nan 8.310 nan 0.000 0.462 238 K N 1.286 121.733 120.400 0.078 0.000 2.400 238 K HA 0.161 4.484 4.320 0.005 0.000 0.194 238 K C 1.685 178.400 176.600 0.193 0.000 1.033 238 K CA 0.493 56.824 56.287 0.073 0.000 1.021 238 K CB -0.234 32.220 32.500 -0.077 0.000 0.808 238 K HN 0.516 nan 8.250 nan 0.000 0.505 239 V N -2.780 117.294 119.914 0.268 0.000 3.661 239 V HA 0.193 4.316 4.120 0.005 0.000 0.271 239 V C 1.360 177.667 176.094 0.356 0.000 1.315 239 V CA 0.062 62.568 62.300 0.343 0.000 1.072 239 V CB -0.023 32.063 31.823 0.438 0.000 0.830 239 V HN 0.080 nan 8.190 nan 0.000 0.443 240 L N -0.320 121.110 121.223 0.344 0.000 2.681 240 L HA 0.659 5.002 4.340 0.005 0.000 0.163 240 L C 0.292 177.360 176.870 0.329 0.000 1.188 240 L CA 1.238 56.260 54.840 0.303 0.000 0.944 240 L CB 0.904 43.102 42.059 0.232 0.000 1.835 240 L HN 0.270 nan 8.230 nan 0.000 0.510 241 S N -0.018 115.836 115.700 0.256 0.000 2.653 241 S HA 0.504 4.977 4.470 0.005 0.000 0.268 241 S C -2.508 172.173 174.600 0.134 0.000 1.153 241 S CA -0.717 57.574 58.200 0.152 0.000 1.036 241 S CB 1.266 64.437 63.200 -0.048 0.000 1.103 241 S HN 0.115 nan 8.310 nan 0.000 0.466 242 P HA 0.126 nan 4.420 nan 0.000 0.220 242 P C 1.544 178.880 177.300 0.059 0.000 1.152 242 P CA 1.046 64.219 63.100 0.123 0.000 0.812 242 P CB -0.146 31.648 31.700 0.157 0.000 0.792 243 G N -0.082 108.720 108.800 0.004 0.000 2.509 243 G HA2 -0.148 3.815 3.960 0.005 0.000 0.218 243 G HA3 -0.148 3.815 3.960 0.005 0.000 0.218 243 G C 1.467 176.345 174.900 -0.036 0.000 1.124 243 G CA 0.134 45.216 45.100 -0.031 0.000 0.776 243 G HN 0.229 nan 8.290 nan 0.000 0.547 244 L N -0.538 120.665 121.223 -0.032 0.000 2.291 244 L HA 0.063 4.406 4.340 0.005 0.000 0.214 244 L C 0.817 177.694 176.870 0.012 0.000 1.120 244 L CA -0.040 54.785 54.840 -0.024 0.000 0.799 244 L CB -0.084 41.956 42.059 -0.030 0.000 0.925 244 L HN 0.136 nan 8.230 nan 0.000 0.446 245 R N -0.187 120.335 120.500 0.037 0.000 3.146 245 R HA -0.126 4.217 4.340 0.005 0.000 0.250 245 R C -1.196 175.155 176.300 0.085 0.000 0.912 245 R CA 0.215 56.346 56.100 0.052 0.000 0.633 245 R CB -2.807 27.511 30.300 0.030 0.000 1.180 245 R HN 0.090 nan 8.270 nan 0.000 0.464 246 V N -0.325 119.676 119.914 0.145 0.000 2.525 246 V HA 0.902 5.025 4.120 0.005 0.000 0.299 246 V C 0.352 176.673 176.094 0.379 0.000 1.034 246 V CA -0.117 62.326 62.300 0.239 0.000 0.863 246 V CB 2.002 33.953 31.823 0.213 0.000 0.999 246 V HN 0.697 nan 8.190 nan 0.000 0.423 247 A N 4.510 127.510 122.820 0.301 0.000 2.534 247 A HA 1.085 5.408 4.320 0.005 0.000 0.300 247 A C -1.578 176.131 177.584 0.208 0.000 1.223 247 A CA -0.564 51.535 52.037 0.102 0.000 0.666 247 A CB 2.016 20.947 19.000 -0.115 0.000 1.316 247 A HN 1.413 nan 8.150 nan 0.000 0.468 248 F N -3.106 116.853 119.950 0.015 0.000 2.654 248 F HA 0.848 5.378 4.527 0.006 0.000 0.308 248 F C -0.374 175.401 175.800 -0.042 0.000 1.108 248 F CA -0.782 57.235 58.000 0.029 0.000 0.957 248 F CB 1.418 40.462 39.000 0.073 0.000 1.309 248 F HN 1.039 nan 8.300 nan 0.000 0.446 249 A N 1.733 124.679 122.820 0.209 0.000 2.331 249 A HA 0.827 5.150 4.320 0.005 0.000 0.320 249 A C -1.606 176.079 177.584 0.169 0.000 1.138 249 A CA -0.908 51.197 52.037 0.114 0.000 0.790 249 A CB 1.509 20.551 19.000 0.070 0.000 1.206 249 A HN 0.818 nan 8.150 nan 0.000 0.470 250 V N 1.381 121.367 119.914 0.121 0.000 2.448 250 V HA 0.838 4.961 4.120 0.005 0.000 0.295 250 V C 0.286 176.416 176.094 0.061 0.000 1.025 250 V CA 0.215 62.538 62.300 0.038 0.000 0.859 250 V CB 1.048 32.791 31.823 -0.134 0.000 0.988 250 V HN 1.510 nan 8.190 nan 0.000 0.431 251 A N 2.653 125.550 122.820 0.129 0.000 2.610 251 A HA 0.602 4.925 4.320 0.005 0.000 0.291 251 A C -0.763 176.930 177.584 0.183 0.000 1.086 251 A CA -0.661 51.494 52.037 0.197 0.000 0.677 251 A CB 1.179 20.281 19.000 0.170 0.000 1.278 251 A HN 0.900 nan 8.150 nan 0.000 0.414 252 H N 1.215 120.355 119.070 0.117 0.000 3.038 252 H HA 0.046 4.605 4.556 0.005 0.000 0.338 252 H C -1.601 173.763 175.328 0.060 0.000 1.041 252 H CA -0.075 56.012 56.048 0.066 0.000 1.394 252 H CB 1.035 30.813 29.762 0.026 0.000 1.357 252 H HN 0.243 nan 8.280 nan 0.000 0.600 253 P HA -0.172 nan 4.420 nan 0.000 0.217 253 P C 1.110 178.475 177.300 0.108 0.000 1.151 253 P CA 1.627 64.670 63.100 -0.094 0.000 0.849 253 P CB 0.227 31.816 31.700 -0.184 0.000 0.787 254 E N -0.632 119.780 120.200 0.354 0.000 2.051 254 E HA -0.146 4.207 4.350 0.005 0.000 0.192 254 E C 2.143 178.840 176.600 0.161 0.000 0.991 254 E CA 1.264 57.806 56.400 0.236 0.000 0.799 254 E CB -0.544 29.277 29.700 0.201 0.000 0.748 254 E HN 0.155 nan 8.360 nan 0.000 0.449 255 A N 1.064 124.016 122.820 0.219 0.000 1.898 255 A HA -0.161 4.162 4.320 0.005 0.000 0.216 255 A C 2.159 179.823 177.584 0.133 0.000 1.181 255 A CA 0.982 53.131 52.037 0.187 0.000 0.620 255 A CB -0.543 18.625 19.000 0.281 0.000 0.819 255 A HN 0.203 nan 8.150 nan 0.000 0.442 256 L N -0.271 121.031 121.223 0.131 0.000 2.046 256 L HA -0.203 4.140 4.340 0.005 0.000 0.208 256 L C 2.635 179.542 176.870 0.062 0.000 1.077 256 L CA 2.506 57.401 54.840 0.093 0.000 0.747 256 L CB -0.551 41.555 42.059 0.078 0.000 0.896 256 L HN 0.625 nan 8.230 nan 0.000 0.432 257 Q N -0.845 118.987 119.800 0.054 0.000 2.061 257 Q HA -0.255 4.088 4.340 0.005 0.000 0.204 257 Q C 2.024 178.034 176.000 0.017 0.000 0.984 257 Q CA 1.709 57.532 55.803 0.033 0.000 0.846 257 Q CB 0.017 28.773 28.738 0.030 0.000 0.902 257 Q HN 0.300 nan 8.270 nan 0.000 0.421 258 K N 0.405 120.806 120.400 0.003 0.000 2.097 258 K HA -0.122 4.201 4.320 0.005 0.000 0.206 258 K C 2.119 178.705 176.600 -0.024 0.000 1.049 258 K CA 1.023 57.289 56.287 -0.035 0.000 0.933 258 K CB -0.417 32.022 32.500 -0.102 0.000 0.717 258 K HN 0.345 nan 8.250 nan 0.000 0.442 259 L N 0.481 121.708 121.223 0.006 0.000 2.093 259 L HA -0.154 4.189 4.340 0.005 0.000 0.208 259 L C 2.406 179.297 176.870 0.035 0.000 1.085 259 L CA 0.659 55.517 54.840 0.029 0.000 0.755 259 L CB -0.554 41.543 42.059 0.063 0.000 0.904 259 L HN -0.126 nan 8.230 nan 0.000 0.435 260 V N -0.325 119.611 119.914 0.038 0.000 2.295 260 V HA -0.325 3.798 4.120 0.005 0.000 0.246 260 V C 2.439 178.550 176.094 0.028 0.000 1.049 260 V CA 1.857 64.180 62.300 0.040 0.000 1.024 260 V CB -0.571 31.275 31.823 0.037 0.000 0.648 260 V HN 0.503 nan 8.190 nan 0.000 0.447 261 Q N -0.367 119.442 119.800 0.015 0.000 2.119 261 Q HA -0.086 4.257 4.340 0.005 0.000 0.201 261 Q C 2.399 178.403 176.000 0.005 0.000 0.972 261 Q CA 1.516 57.323 55.803 0.007 0.000 0.847 261 Q CB -0.392 28.343 28.738 -0.003 0.000 0.903 261 Q HN 0.674 nan 8.270 nan 0.000 0.433 262 A N 1.577 124.399 122.820 0.002 0.000 1.902 262 A HA -0.235 4.088 4.320 0.005 0.000 0.217 262 A C 2.007 179.602 177.584 0.018 0.000 1.181 262 A CA 1.641 53.681 52.037 0.005 0.000 0.623 262 A CB -0.408 18.592 19.000 -0.000 0.000 0.818 262 A HN 0.221 nan 8.150 nan 0.000 0.443 263 K N -0.298 120.119 120.400 0.029 0.000 2.026 263 K HA -0.235 4.088 4.320 0.005 0.000 0.208 263 K C 2.213 178.836 176.600 0.038 0.000 1.048 263 K CA 1.725 58.036 56.287 0.040 0.000 0.929 263 K CB -0.264 32.270 32.500 0.055 0.000 0.713 263 K HN 0.644 nan 8.250 nan 0.000 0.439 264 Q N -0.645 119.176 119.800 0.035 0.000 2.118 264 Q HA -0.193 4.150 4.340 0.005 0.000 0.211 264 Q C 2.136 178.146 176.000 0.017 0.000 0.998 264 Q CA 1.762 57.583 55.803 0.029 0.000 0.872 264 Q CB -0.395 28.353 28.738 0.017 0.000 0.925 264 Q HN 0.557 nan 8.270 nan 0.000 0.414 265 G N -0.056 108.751 108.800 0.012 0.000 2.511 265 G HA2 -0.012 3.952 3.960 0.005 0.000 0.217 265 G HA3 -0.012 3.952 3.960 0.005 0.000 0.217 265 G C 1.383 176.289 174.900 0.011 0.000 1.133 265 G CA 0.627 45.732 45.100 0.008 0.000 0.792 265 G HN 0.399 nan 8.290 nan 0.000 0.539 266 A N 1.132 123.961 122.820 0.015 0.000 1.898 266 A HA 0.186 4.509 4.320 0.005 0.000 0.214 266 A C 1.680 179.270 177.584 0.010 0.000 1.183 266 A CA 2.053 54.099 52.037 0.014 0.000 0.622 266 A CB 0.082 19.094 19.000 0.020 0.000 0.824 266 A HN 0.446 nan 8.150 nan 0.000 0.444 267 D N -3.169 117.238 120.400 0.012 0.000 2.619 267 D HA 0.176 4.819 4.640 0.005 0.000 0.300 267 D C 0.660 176.955 176.300 -0.009 0.000 1.502 267 D CA 0.342 54.340 54.000 -0.003 0.000 0.865 267 D CB -1.019 39.773 40.800 -0.014 0.000 1.343 267 D HN 0.297 nan 8.370 nan 0.000 0.447 268 L N -0.432 120.807 121.223 0.026 0.000 3.461 268 L HA -0.318 4.025 4.340 0.005 0.000 0.094 268 L C 0.367 177.337 176.870 0.165 0.000 4.424 268 L CA 2.260 57.147 54.840 0.078 0.000 0.523 268 L CB -1.987 40.131 42.059 0.098 0.000 3.542 268 L HN 0.698 nan 8.230 nan 0.000 0.792 269 H N -1.725 117.390 119.070 0.074 0.000 3.064 269 H HA 0.400 4.959 4.556 0.006 0.000 0.352 269 H C -0.993 174.381 175.328 0.075 0.000 1.260 269 H CA -0.178 55.917 56.048 0.078 0.000 1.160 269 H CB 1.246 31.062 29.762 0.091 0.000 1.879 269 H HN 0.028 nan 8.280 nan 0.000 0.544 270 T N 4.220 118.859 114.554 0.141 0.000 2.916 270 T HA 0.139 4.492 4.350 0.005 0.000 0.303 270 T C -2.331 172.437 174.700 0.113 0.000 1.025 270 T CA -0.593 61.557 62.100 0.083 0.000 1.142 270 T CB 0.290 69.233 68.868 0.125 0.000 0.947 270 T HN 0.370 nan 8.240 nan 0.000 0.544 271 P HA 0.002 nan 4.420 nan 0.000 0.260 271 P C 0.646 177.987 177.300 0.069 0.000 1.172 271 P CA 0.001 63.113 63.100 0.020 0.000 0.760 271 P CB 0.385 32.071 31.700 -0.023 0.000 0.773 272 M N 4.892 124.551 119.600 0.098 0.000 2.099 272 M HA -0.099 4.384 4.480 0.005 0.000 0.262 272 M C 1.647 177.875 176.300 -0.118 0.000 1.067 272 M CA 1.599 56.903 55.300 0.007 0.000 1.124 272 M CB -1.375 31.230 32.600 0.008 0.000 1.353 272 M HN 0.268 nan 8.290 nan 0.000 0.410 273 L N 0.652 121.817 121.223 -0.097 0.000 2.043 273 L HA -0.271 4.072 4.340 0.005 0.000 0.212 273 L C 1.851 178.644 176.870 -0.129 0.000 1.075 273 L CA 2.060 56.825 54.840 -0.125 0.000 0.752 273 L CB -1.140 40.865 42.059 -0.090 0.000 0.891 273 L HN 0.478 nan 8.230 nan 0.000 0.432 274 N N -1.115 117.533 118.700 -0.087 0.000 2.142 274 N HA -0.203 4.540 4.740 0.005 0.000 0.186 274 N C 1.713 177.170 175.510 -0.090 0.000 1.023 274 N CA 1.569 54.573 53.050 -0.075 0.000 0.852 274 N CB -0.136 38.330 38.487 -0.035 0.000 0.998 274 N HN 0.618 nan 8.380 nan 0.000 0.424 275 Q N 0.675 120.431 119.800 -0.075 0.000 2.083 275 Q HA 0.008 4.351 4.340 0.005 0.000 0.198 275 Q C 2.153 178.090 176.000 -0.104 0.000 0.969 275 Q CA 1.061 56.839 55.803 -0.042 0.000 0.838 275 Q CB -0.067 28.703 28.738 0.053 0.000 0.900 275 Q HN 0.380 nan 8.270 nan 0.000 0.436 276 M N 0.179 119.591 119.600 -0.313 0.000 2.108 276 M HA -0.196 4.287 4.480 0.005 0.000 0.261 276 M C 2.170 178.371 176.300 -0.165 0.000 1.066 276 M CA 1.133 56.191 55.300 -0.402 0.000 1.107 276 M CB -0.305 31.942 32.600 -0.587 0.000 1.356 276 M HN 0.202 nan 8.290 nan 0.000 0.406 277 L N 0.035 121.156 121.223 -0.171 0.000 2.056 277 L HA -0.096 4.248 4.340 0.005 0.000 0.207 277 L C 2.202 178.953 176.870 -0.197 0.000 1.078 277 L CA 1.552 56.299 54.840 -0.155 0.000 0.749 277 L CB -0.593 41.385 42.059 -0.136 0.000 0.901 277 L HN 0.022 nan 8.230 nan 0.000 0.433 278 V N -0.142 119.629 119.914 -0.238 0.000 2.332 278 V HA -0.353 3.771 4.120 0.005 0.000 0.248 278 V C 2.642 178.447 176.094 -0.480 0.000 1.055 278 V CA 2.154 64.211 62.300 -0.404 0.000 1.038 278 V CB -1.009 30.472 31.823 -0.569 0.000 0.651 278 V HN 0.684 nan 8.190 nan 0.000 0.450 279 H N -0.188 118.632 119.070 -0.416 0.000 2.357 279 H HA -0.128 4.431 4.556 0.005 0.000 0.301 279 H C 2.350 177.469 175.328 -0.348 0.000 1.082 279 H CA 1.535 57.320 56.048 -0.437 0.000 1.342 279 H CB 0.299 29.987 29.762 -0.124 0.000 1.389 279 H HN 0.394 nan 8.280 nan 0.000 0.511 280 E N 0.843 120.856 120.200 -0.311 0.000 2.110 280 E HA -0.120 4.233 4.350 0.005 0.000 0.193 280 E C 2.616 179.038 176.600 -0.296 0.000 0.988 280 E CA 0.490 56.716 56.400 -0.289 0.000 0.804 280 E CB -0.097 29.515 29.700 -0.147 0.000 0.745 280 E HN 0.543 nan 8.360 nan 0.000 0.458 281 L N -0.193 120.853 121.223 -0.294 0.000 2.156 281 L HA -0.135 4.208 4.340 0.005 0.000 0.208 281 L C 1.950 178.657 176.870 -0.272 0.000 1.095 281 L CA 0.469 55.169 54.840 -0.234 0.000 0.770 281 L CB -0.077 41.869 42.059 -0.188 0.000 0.914 281 L HN 0.101 nan 8.230 nan 0.000 0.439 282 L N -0.462 120.474 121.223 -0.479 0.000 2.556 282 L HA -0.001 4.342 4.340 0.005 0.000 0.226 282 L C 2.302 178.917 176.870 -0.426 0.000 1.089 282 L CA 0.969 55.471 54.840 -0.563 0.000 0.864 282 L CB -0.403 40.981 42.059 -1.125 0.000 1.067 282 L HN 0.230 nan 8.230 nan 0.000 0.477 283 K N -0.253 119.845 120.400 -0.503 0.000 2.209 283 K HA -0.062 4.261 4.320 0.005 0.000 0.204 283 K C 0.088 176.673 176.600 -0.026 0.000 1.048 283 K CA 0.975 57.095 56.287 -0.279 0.000 0.940 283 K CB 0.109 32.286 32.500 -0.539 0.000 0.729 283 K HN 0.236 nan 8.250 nan 0.000 0.451 284 E N -0.681 119.489 120.200 -0.049 0.000 2.248 284 E HA 0.332 4.685 4.350 0.005 0.000 0.267 284 E C -0.495 176.134 176.600 0.049 0.000 0.877 284 E CA -0.348 56.066 56.400 0.023 0.000 0.759 284 E CB 1.957 31.657 29.700 -0.000 0.000 1.182 284 E HN 0.335 nan 8.360 nan 0.000 0.418 285 G N 2.174 111.028 108.800 0.090 0.000 2.141 285 G HA2 -0.313 3.650 3.960 0.005 0.000 0.242 285 G HA3 -0.313 3.650 3.960 0.005 0.000 0.242 285 G C 0.430 175.432 174.900 0.169 0.000 0.982 285 G CA 0.254 45.411 45.100 0.096 0.000 0.662 285 G HN 0.569 nan 8.290 nan 0.000 0.527 286 F N 2.309 122.271 119.950 0.020 0.000 2.102 286 F HA -0.029 4.501 4.527 0.005 0.000 0.298 286 F C 2.489 178.294 175.800 0.008 0.000 1.105 286 F CA 2.248 60.257 58.000 0.016 0.000 1.239 286 F CB -0.594 38.439 39.000 0.056 0.000 0.991 286 F HN 0.205 nan 8.300 nan 0.000 0.474 287 S N 0.105 115.781 115.700 -0.040 0.000 2.368 287 S HA -0.204 4.269 4.470 0.005 0.000 0.225 287 S C 1.745 176.306 174.600 -0.066 0.000 1.030 287 S CA 1.530 59.657 58.200 -0.121 0.000 0.999 287 S CB -0.357 62.825 63.200 -0.030 0.000 0.844 287 S HN 0.409 nan 8.310 nan 0.000 0.459 288 E N 1.193 121.390 120.200 -0.005 0.000 2.051 288 E HA -0.119 4.234 4.350 0.005 0.000 0.192 288 E C 2.138 178.740 176.600 0.003 0.000 0.991 288 E CA 0.911 57.313 56.400 0.004 0.000 0.799 288 E CB -0.188 29.525 29.700 0.022 0.000 0.748 288 E HN 0.384 nan 8.360 nan 0.000 0.449 289 R N 0.293 120.812 120.500 0.031 0.000 2.103 289 R HA -0.175 4.168 4.340 0.005 0.000 0.242 289 R C 1.781 178.087 176.300 0.010 0.000 1.142 289 R CA 1.178 57.310 56.100 0.054 0.000 0.960 289 R CB -0.205 30.190 30.300 0.158 0.000 0.858 289 R HN 0.135 nan 8.270 nan 0.000 0.439 290 L N 1.367 122.541 121.223 -0.081 0.000 2.141 290 L HA -0.088 4.255 4.340 0.005 0.000 0.209 290 L C 2.270 179.095 176.870 -0.075 0.000 1.094 290 L CA 1.613 56.384 54.840 -0.114 0.000 0.763 290 L CB -0.804 41.088 42.059 -0.279 0.000 0.908 290 L HN 0.201 nan 8.230 nan 0.000 0.437 291 E N -0.565 119.597 120.200 -0.064 0.000 2.077 291 E HA -0.240 4.113 4.350 0.005 0.000 0.193 291 E C 2.291 178.863 176.600 -0.046 0.000 0.989 291 E CA 0.931 57.300 56.400 -0.052 0.000 0.800 291 E CB -0.121 29.562 29.700 -0.028 0.000 0.746 291 E HN 0.429 nan 8.360 nan 0.000 0.452 292 R N 0.845 121.324 120.500 -0.035 0.000 2.066 292 R HA -0.100 4.244 4.340 0.005 0.000 0.232 292 R C 2.374 178.638 176.300 -0.061 0.000 1.131 292 R CA 1.254 57.326 56.100 -0.047 0.000 0.955 292 R CB -0.335 29.945 30.300 -0.034 0.000 0.851 292 R HN -0.048 nan 8.270 nan 0.000 0.432 293 V N 1.512 121.416 119.914 -0.016 0.000 2.250 293 V HA -0.338 3.785 4.120 0.005 0.000 0.250 293 V C 2.560 178.702 176.094 0.080 0.000 1.060 293 V CA 2.412 64.736 62.300 0.040 0.000 1.030 293 V CB -0.590 31.331 31.823 0.163 0.000 0.643 293 V HN 0.434 nan 8.190 nan 0.000 0.445 294 R N -0.875 119.656 120.500 0.052 0.000 2.083 294 R HA -0.179 4.165 4.340 0.005 0.000 0.237 294 R C 2.614 178.923 176.300 0.015 0.000 1.137 294 R CA 1.606 57.742 56.100 0.060 0.000 0.951 294 R CB -0.402 29.832 30.300 -0.111 0.000 0.851 294 R HN 0.356 nan 8.270 nan 0.000 0.434 295 R N 0.682 121.145 120.500 -0.062 0.000 2.073 295 R HA -0.099 4.244 4.340 0.005 0.000 0.234 295 R C 2.157 178.354 176.300 -0.173 0.000 1.134 295 R CA 1.352 57.384 56.100 -0.112 0.000 0.952 295 R CB -0.408 29.835 30.300 -0.095 0.000 0.850 295 R HN 0.108 nan 8.270 nan 0.000 0.433 296 V N 0.298 120.085 119.914 -0.211 0.000 2.287 296 V HA -0.276 3.847 4.120 0.005 0.000 0.248 296 V C 2.030 177.912 176.094 -0.354 0.000 1.053 296 V CA 1.854 63.958 62.300 -0.327 0.000 1.027 296 V CB -0.661 30.889 31.823 -0.455 0.000 0.646 296 V HN 0.339 nan 8.190 nan 0.000 0.447 297 Y N -0.290 119.980 120.300 -0.050 0.000 2.263 297 Y HA -0.133 4.420 4.550 0.004 0.000 0.292 297 Y C 2.726 178.369 175.900 -0.428 0.000 1.130 297 Y CA 1.533 59.636 58.100 0.004 0.000 1.179 297 Y CB -0.292 38.328 38.460 0.265 0.000 0.998 297 Y HN 0.048 nan 8.280 nan 0.000 0.532 298 R N 1.083 121.189 120.500 -0.655 0.000 2.094 298 R HA -0.240 4.103 4.340 0.005 0.000 0.239 298 R C 1.839 177.760 176.300 -0.633 0.000 1.137 298 R CA 2.310 57.711 56.100 -1.165 0.000 0.943 298 R CB -0.243 29.642 30.300 -0.691 0.000 0.850 298 R HN 0.439 nan 8.270 nan 0.000 0.433 299 E N 0.007 119.986 120.200 -0.367 0.000 2.118 299 E HA -0.203 4.150 4.350 0.005 0.000 0.195 299 E C 2.079 178.541 176.600 -0.230 0.000 0.992 299 E CA 1.363 57.608 56.400 -0.258 0.000 0.804 299 E CB 0.031 29.617 29.700 -0.191 0.000 0.741 299 E HN 0.370 nan 8.360 nan 0.000 0.458 300 K N 0.442 120.727 120.400 -0.192 0.000 2.057 300 K HA -0.055 4.268 4.320 0.005 0.000 0.206 300 K C 2.233 178.663 176.600 -0.283 0.000 1.050 300 K CA 0.939 57.174 56.287 -0.087 0.000 0.935 300 K CB -0.087 32.505 32.500 0.154 0.000 0.715 300 K HN 0.044 nan 8.250 nan 0.000 0.439 301 A N 1.523 123.980 122.820 -0.605 0.000 1.902 301 A HA -0.234 4.089 4.320 0.005 0.000 0.217 301 A C 2.058 179.351 177.584 -0.485 0.000 1.181 301 A CA 1.388 52.822 52.037 -1.004 0.000 0.623 301 A CB -0.468 18.014 19.000 -0.864 0.000 0.818 301 A HN 0.297 nan 8.150 nan 0.000 0.443 302 Q N -0.722 118.864 119.800 -0.357 0.000 2.084 302 Q HA -0.109 4.234 4.340 0.005 0.000 0.202 302 Q C 2.439 178.369 176.000 -0.117 0.000 0.978 302 Q CA 1.429 57.113 55.803 -0.197 0.000 0.844 302 Q CB -0.387 28.237 28.738 -0.190 0.000 0.898 302 Q HN 0.691 nan 8.270 nan 0.000 0.426 303 A N 0.576 123.317 122.820 -0.131 0.000 1.902 303 A HA -0.227 4.096 4.320 0.005 0.000 0.217 303 A C 2.031 179.614 177.584 -0.001 0.000 1.181 303 A CA 1.569 53.570 52.037 -0.060 0.000 0.623 303 A CB -0.481 18.485 19.000 -0.057 0.000 0.818 303 A HN 0.356 nan 8.150 nan 0.000 0.443 304 M N -0.136 119.429 119.600 -0.058 0.000 2.065 304 M HA -0.068 4.415 4.480 0.005 0.000 0.259 304 M C 1.895 178.155 176.300 -0.066 0.000 1.069 304 M CA 1.673 56.949 55.300 -0.041 0.000 1.110 304 M CB -0.566 31.987 32.600 -0.079 0.000 1.328 304 M HN 0.364 nan 8.290 nan 0.000 0.405 305 L N -1.408 119.777 121.223 -0.064 0.000 2.083 305 L HA -0.229 4.114 4.340 0.005 0.000 0.209 305 L C 2.560 179.453 176.870 0.039 0.000 1.083 305 L CA 1.694 56.535 54.840 0.001 0.000 0.752 305 L CB -0.980 41.100 42.059 0.036 0.000 0.899 305 L HN 0.482 nan 8.230 nan 0.000 0.433 306 H N -0.026 119.018 119.070 -0.043 0.000 2.319 306 H HA -0.166 4.392 4.556 0.005 0.000 0.299 306 H C 2.139 177.450 175.328 -0.029 0.000 1.092 306 H CA 1.817 57.849 56.048 -0.027 0.000 1.302 306 H CB 0.160 29.900 29.762 -0.036 0.000 1.373 306 H HN 0.295 nan 8.280 nan 0.000 0.497 307 A N 0.320 123.174 122.820 0.056 0.000 1.897 307 A HA -0.044 4.279 4.320 0.005 0.000 0.215 307 A C 2.474 179.994 177.584 -0.106 0.000 1.181 307 A CA 1.286 53.317 52.037 -0.011 0.000 0.620 307 A CB -0.742 18.277 19.000 0.031 0.000 0.821 307 A HN 0.457 nan 8.150 nan 0.000 0.443 308 L N -0.350 120.771 121.223 -0.170 0.000 2.046 308 L HA -0.196 4.147 4.340 0.005 0.000 0.208 308 L C 1.986 178.794 176.870 -0.104 0.000 1.077 308 L CA 1.432 56.086 54.840 -0.310 0.000 0.747 308 L CB -0.614 40.989 42.059 -0.759 0.000 0.896 308 L HN 0.261 nan 8.230 nan 0.000 0.432 309 D N -0.419 119.976 120.400 -0.009 0.000 2.178 309 D HA -0.185 4.458 4.640 0.005 0.000 0.201 309 D C 2.272 178.552 176.300 -0.035 0.000 0.980 309 D CA 1.026 55.056 54.000 0.051 0.000 0.842 309 D CB -0.044 40.761 40.800 0.009 0.000 0.948 309 D HN 0.234 nan 8.370 nan 0.000 0.472 310 R N 0.355 120.789 120.500 -0.109 0.000 2.100 310 R HA -0.008 4.335 4.340 0.005 0.000 0.220 310 R C 1.354 177.617 176.300 -0.061 0.000 1.091 310 R CA 0.837 56.872 56.100 -0.108 0.000 0.986 310 R CB 0.377 30.573 30.300 -0.173 0.000 0.888 310 R HN -0.002 nan 8.270 nan 0.000 0.444 311 E N -0.185 119.978 120.200 -0.062 0.000 2.431 311 E HA 0.095 4.448 4.350 0.005 0.000 0.200 311 E C -0.209 176.364 176.600 -0.045 0.000 0.995 311 E CA 0.124 56.494 56.400 -0.050 0.000 0.915 311 E CB 1.129 30.796 29.700 -0.055 0.000 0.930 311 E HN 0.043 nan 8.360 nan 0.000 0.496 312 V N 4.340 124.231 119.914 -0.038 0.000 2.394 312 V HA 0.220 4.343 4.120 0.005 0.000 0.282 312 V C -2.241 173.876 176.094 0.039 0.000 1.031 312 V CA -1.916 60.378 62.300 -0.011 0.000 0.881 312 V CB 1.394 33.198 31.823 -0.032 0.000 0.982 312 V HN -0.034 nan 8.190 nan 0.000 0.451 313 P HA 0.149 nan 4.420 nan 0.000 0.269 313 P C 0.464 177.783 177.300 0.032 0.000 1.215 313 P CA -0.333 62.778 63.100 0.018 0.000 0.780 313 P CB 0.590 32.292 31.700 0.004 0.000 0.898 314 K N 1.540 121.947 120.400 0.013 0.000 2.365 314 K HA -0.092 4.231 4.320 0.005 0.000 0.199 314 K C 1.099 177.688 176.600 -0.019 0.000 1.045 314 K CA 1.176 57.461 56.287 -0.004 0.000 0.962 314 K CB -0.221 32.270 32.500 -0.015 0.000 0.759 314 K HN 0.464 nan 8.250 nan 0.000 0.469 315 E N 0.332 120.525 120.200 -0.011 0.000 2.478 315 E HA -0.020 4.333 4.350 0.005 0.000 0.198 315 E C 0.152 176.741 176.600 -0.018 0.000 1.046 315 E CA 0.157 56.547 56.400 -0.017 0.000 0.870 315 E CB 0.077 29.769 29.700 -0.013 0.000 0.818 315 E HN -0.113 nan 8.360 nan 0.000 0.527 316 V N 1.531 121.444 119.914 -0.002 0.000 2.427 316 V HA 0.305 4.428 4.120 0.005 0.000 0.286 316 V C 0.227 176.320 176.094 -0.001 0.000 1.034 316 V CA -0.692 61.615 62.300 0.011 0.000 0.893 316 V CB 1.548 33.397 31.823 0.043 0.000 0.982 316 V HN 0.015 nan 8.190 nan 0.000 0.452 317 R N 3.821 124.302 120.500 -0.031 0.000 2.368 317 R HA 0.660 5.003 4.340 0.005 0.000 0.302 317 R C -1.320 174.975 176.300 -0.009 0.000 1.002 317 R CA -0.402 55.637 56.100 -0.101 0.000 0.929 317 R CB 1.364 31.623 30.300 -0.068 0.000 1.073 317 R HN 0.799 nan 8.270 nan 0.000 0.464 318 Y N -2.105 118.178 120.300 -0.028 0.000 2.544 318 Y HA 0.419 4.972 4.550 0.006 0.000 0.342 318 Y C -0.292 175.640 175.900 0.052 0.000 1.062 318 Y CA -1.482 56.614 58.100 -0.007 0.000 1.023 318 Y CB 0.739 39.178 38.460 -0.035 0.000 1.308 318 Y HN 0.598 nan 8.280 nan 0.000 0.457 319 T N 0.059 114.777 114.554 0.273 0.000 2.828 319 T HA 0.606 4.959 4.350 0.005 0.000 0.290 319 T C -0.349 174.501 174.700 0.249 0.000 1.019 319 T CA -0.966 61.264 62.100 0.217 0.000 1.031 319 T CB 0.795 69.815 68.868 0.253 0.000 1.001 319 T HN 0.780 nan 8.240 nan 0.000 0.531 320 R N 1.792 122.401 120.500 0.182 0.000 2.409 320 R HA 0.440 4.783 4.340 0.005 0.000 0.313 320 R C -2.554 173.851 176.300 0.175 0.000 0.953 320 R CA -1.830 54.377 56.100 0.179 0.000 0.849 320 R CB 1.455 31.831 30.300 0.127 0.000 1.171 320 R HN 0.602 nan 8.270 nan 0.000 0.458 321 P HA 0.200 nan 4.420 nan 0.000 0.278 321 P C -0.638 176.761 177.300 0.164 0.000 1.238 321 P CA -0.517 62.698 63.100 0.193 0.000 0.794 321 P CB 1.374 33.247 31.700 0.288 0.000 0.955 322 K N 0.488 120.908 120.400 0.035 0.000 2.358 322 K HA 0.441 4.764 4.320 0.005 0.000 0.200 322 K C 0.770 176.884 176.600 -0.810 0.000 1.030 322 K CA -0.158 56.122 56.287 -0.012 0.000 1.097 322 K CB 0.692 33.317 32.500 0.209 0.000 0.862 322 K HN 0.754 nan 8.250 nan 0.000 0.534 323 G N -0.622 107.156 108.800 -1.703 0.000 2.322 323 G HA2 0.400 4.363 3.960 0.005 0.000 0.295 323 G HA3 0.400 4.363 3.960 0.005 0.000 0.295 323 G C -0.252 173.601 174.900 -1.745 0.000 1.369 323 G CA -0.336 42.937 45.100 -3.046 0.000 0.821 323 G HN 0.220 nan 8.290 nan 0.000 0.536 324 G N -0.881 107.177 108.800 -1.236 0.000 2.569 324 G HA2 -0.083 3.880 3.960 0.005 0.000 0.259 324 G HA3 -0.083 3.880 3.960 0.005 0.000 0.259 324 G C 0.908 175.484 174.900 -0.540 0.000 1.263 324 G CA 1.055 45.788 45.100 -0.612 0.000 0.928 324 G HN 1.310 nan 8.290 nan 0.000 0.572 325 M N -0.508 118.469 119.600 -1.039 0.000 2.292 325 M HA 0.405 4.888 4.480 0.005 0.000 0.286 325 M C -0.495 174.758 176.300 -1.745 0.000 1.002 325 M CA 0.384 54.786 55.300 -1.496 0.000 1.029 325 M CB 0.697 32.312 32.600 -1.642 0.000 1.537 325 M HN 0.213 nan 8.290 nan 0.000 0.543 326 F N -0.294 119.368 119.950 -0.480 0.000 2.563 326 F HA 0.578 5.108 4.527 0.005 0.000 0.316 326 F C -0.231 175.667 175.800 0.164 0.000 1.076 326 F CA -1.533 56.361 58.000 -0.177 0.000 0.921 326 F CB 1.145 40.061 39.000 -0.141 0.000 1.209 326 F HN -0.438 nan 8.300 nan 0.000 0.462 327 V N 2.038 122.216 119.914 0.439 0.000 2.513 327 V HA 0.273 4.396 4.120 0.005 0.000 0.299 327 V C -0.973 175.324 176.094 0.339 0.000 1.035 327 V CA -0.963 61.554 62.300 0.362 0.000 0.889 327 V CB 2.050 34.029 31.823 0.261 0.000 0.988 327 V HN 0.824 nan 8.190 nan 0.000 0.440 328 W N 7.185 128.536 121.300 0.085 0.000 2.429 328 W HA 0.659 5.322 4.660 0.005 0.000 0.314 328 W C -0.899 175.654 176.519 0.057 0.000 1.062 328 W CA -0.841 56.513 57.345 0.014 0.000 1.211 328 W CB 1.712 31.159 29.460 -0.022 0.000 1.305 328 W HN 0.571 nan 8.180 nan 0.000 0.476 329 M N 5.416 124.777 119.600 -0.398 0.000 2.383 329 M HA 0.356 4.839 4.480 0.005 0.000 0.325 329 M C -1.326 174.666 176.300 -0.513 0.000 1.092 329 M CA -0.124 54.986 55.300 -0.316 0.000 0.961 329 M CB 1.915 34.359 32.600 -0.261 0.000 1.672 329 M HN 0.449 nan 8.290 nan 0.000 0.438 330 E N 4.896 124.930 120.200 -0.276 0.000 2.191 330 E HA 0.448 4.801 4.350 0.005 0.000 0.263 330 E C -1.441 175.082 176.600 -0.129 0.000 0.881 330 E CA -0.547 55.719 56.400 -0.222 0.000 0.757 330 E CB 2.121 31.752 29.700 -0.116 0.000 1.147 330 E HN 0.665 nan 8.360 nan 0.000 0.414 331 L N 5.033 126.181 121.223 -0.126 0.000 2.350 331 L HA 0.467 4.810 4.340 0.005 0.000 0.275 331 L C -1.874 174.964 176.870 -0.054 0.000 1.099 331 L CA -1.721 53.070 54.840 -0.081 0.000 0.808 331 L CB 0.378 42.391 42.059 -0.076 0.000 1.149 331 L HN 0.354 nan 8.230 nan 0.000 0.442 332 P HA 0.142 nan 4.420 nan 0.000 0.310 332 P C -1.035 176.252 177.300 -0.022 0.000 1.309 332 P CA -0.738 62.346 63.100 -0.027 0.000 0.769 332 P CB 0.426 32.112 31.700 -0.022 0.000 1.327 333 K N -1.211 119.179 120.400 -0.017 0.000 3.491 333 K HA -0.258 4.065 4.320 0.005 0.000 0.271 333 K C 0.839 177.431 176.600 -0.012 0.000 0.852 333 K CA 0.914 57.194 56.287 -0.013 0.000 0.651 333 K CB -2.838 29.657 32.500 -0.009 0.000 1.568 333 K HN 0.902 nan 8.250 nan 0.000 0.452 334 G N 0.077 108.867 108.800 -0.016 0.000 2.180 334 G HA2 -0.342 3.621 3.960 0.005 0.000 0.263 334 G HA3 -0.342 3.621 3.960 0.005 0.000 0.263 334 G C 0.282 175.175 174.900 -0.012 0.000 0.989 334 G CA 0.446 45.536 45.100 -0.016 0.000 0.692 334 G HN 0.490 nan 8.290 nan 0.000 0.526 335 L N 0.899 122.115 121.223 -0.012 0.000 2.525 335 L HA 0.256 4.599 4.340 0.005 0.000 0.278 335 L C 1.225 178.095 176.870 -0.000 0.000 1.218 335 L CA 0.456 55.294 54.840 -0.003 0.000 0.878 335 L CB 0.940 42.995 42.059 -0.006 0.000 1.127 335 L HN 0.285 nan 8.230 nan 0.000 0.492 336 S N 2.083 117.796 115.700 0.020 0.000 2.513 336 S HA 0.349 4.822 4.470 0.005 0.000 0.276 336 S C 0.948 175.594 174.600 0.076 0.000 1.254 336 S CA -0.160 58.061 58.200 0.036 0.000 1.053 336 S CB 1.612 64.838 63.200 0.042 0.000 0.958 336 S HN 0.693 nan 8.310 nan 0.000 0.491 337 A N 4.430 127.301 122.820 0.085 0.000 1.969 337 A HA -0.034 4.289 4.320 0.005 0.000 0.218 337 A C 1.869 179.634 177.584 0.301 0.000 1.169 337 A CA 1.532 53.684 52.037 0.190 0.000 0.635 337 A CB -0.615 18.483 19.000 0.162 0.000 0.810 337 A HN 0.926 nan 8.150 nan 0.000 0.445 338 E N -0.568 119.736 120.200 0.173 0.000 2.110 338 E HA -0.089 4.264 4.350 0.005 0.000 0.193 338 E C 2.148 178.868 176.600 0.201 0.000 0.988 338 E CA 0.792 57.282 56.400 0.150 0.000 0.804 338 E CB -0.356 29.377 29.700 0.054 0.000 0.745 338 E HN 0.605 nan 8.360 nan 0.000 0.458 339 G N 1.356 110.246 108.800 0.150 0.000 2.459 339 G HA2 -0.281 3.682 3.960 0.005 0.000 0.217 339 G HA3 -0.281 3.682 3.960 0.005 0.000 0.217 339 G C 1.536 176.534 174.900 0.162 0.000 1.183 339 G CA 0.770 45.946 45.100 0.127 0.000 0.776 339 G HN 0.186 nan 8.290 nan 0.000 0.552 340 L N -0.341 121.013 121.223 0.219 0.000 2.083 340 L HA 0.070 4.413 4.340 0.005 0.000 0.209 340 L C 2.448 179.541 176.870 0.371 0.000 1.083 340 L CA 1.647 56.655 54.840 0.280 0.000 0.752 340 L CB -0.595 41.636 42.059 0.287 0.000 0.899 340 L HN 0.235 nan 8.230 nan 0.000 0.433 341 F N 0.327 120.410 119.950 0.221 0.000 2.095 341 F HA -0.245 4.283 4.527 0.001 0.000 0.298 341 F C 2.486 178.219 175.800 -0.112 0.000 1.104 341 F CA 1.644 59.520 58.000 -0.207 0.000 1.232 341 F CB -0.304 38.501 39.000 -0.326 0.000 0.987 341 F HN 0.038 nan 8.300 nan 0.000 0.475 342 R N 0.439 120.964 120.500 0.042 0.000 2.094 342 R HA -0.166 4.177 4.340 0.005 0.000 0.239 342 R C 2.265 178.509 176.300 -0.093 0.000 1.137 342 R CA 1.554 57.634 56.100 -0.034 0.000 0.943 342 R CB -1.054 29.288 30.300 0.069 0.000 0.850 342 R HN 0.298 nan 8.270 nan 0.000 0.433 343 R N 0.685 121.175 120.500 -0.017 0.000 2.080 343 R HA -0.054 4.289 4.340 0.005 0.000 0.236 343 R C 2.318 178.598 176.300 -0.033 0.000 1.137 343 R CA 1.617 57.712 56.100 -0.007 0.000 0.943 343 R CB -1.007 29.314 30.300 0.036 0.000 0.846 343 R HN 0.310 nan 8.270 nan 0.000 0.431 344 A N 1.287 124.094 122.820 -0.021 0.000 1.902 344 A HA -0.113 4.210 4.320 0.005 0.000 0.217 344 A C 2.336 179.846 177.584 -0.124 0.000 1.181 344 A CA 1.073 53.107 52.037 -0.005 0.000 0.623 344 A CB -0.620 18.474 19.000 0.157 0.000 0.818 344 A HN 0.244 nan 8.150 nan 0.000 0.443 345 L N -0.505 120.524 121.223 -0.323 0.000 2.201 345 L HA -0.152 4.191 4.340 0.005 0.000 0.212 345 L C 2.362 179.127 176.870 -0.176 0.000 1.105 345 L CA 1.380 56.009 54.840 -0.352 0.000 0.775 345 L CB -0.398 41.298 42.059 -0.604 0.000 0.913 345 L HN 0.531 nan 8.230 nan 0.000 0.440 346 E N -0.368 119.754 120.200 -0.129 0.000 2.268 346 E HA -0.184 4.169 4.350 0.005 0.000 0.195 346 E C 0.979 177.553 176.600 -0.044 0.000 0.995 346 E CA 0.601 56.960 56.400 -0.068 0.000 0.836 346 E CB 0.161 29.833 29.700 -0.046 0.000 0.763 346 E HN 0.407 nan 8.360 nan 0.000 0.491 347 E N 0.654 120.831 120.200 -0.038 0.000 2.419 347 E HA 0.042 4.395 4.350 0.005 0.000 0.190 347 E C -0.351 176.246 176.600 -0.006 0.000 1.040 347 E CA -0.220 56.174 56.400 -0.010 0.000 0.900 347 E CB 0.152 29.858 29.700 0.010 0.000 1.054 347 E HN 0.131 nan 8.360 nan 0.000 0.462 348 N N -0.137 118.544 118.700 -0.032 0.000 2.747 348 N HA -0.146 4.597 4.740 0.005 0.000 0.249 348 N C -0.934 174.570 175.510 -0.010 0.000 1.107 348 N CA 0.555 53.587 53.050 -0.029 0.000 0.707 348 N CB -1.501 36.976 38.487 -0.016 0.000 1.054 348 N HN -0.025 nan 8.380 nan 0.000 0.555 349 V N -0.198 119.715 119.914 -0.002 0.000 2.487 349 V HA 0.830 4.953 4.120 0.005 0.000 0.298 349 V C 0.275 176.388 176.094 0.031 0.000 1.028 349 V CA -0.813 61.543 62.300 0.094 0.000 0.860 349 V CB 1.966 33.924 31.823 0.224 0.000 0.991 349 V HN 0.324 nan 8.190 nan 0.000 0.427 350 A N 5.407 128.290 122.820 0.106 0.000 2.330 350 A HA 1.018 5.341 4.320 0.005 0.000 0.327 350 A C -0.850 176.946 177.584 0.352 0.000 1.155 350 A CA -0.443 51.637 52.037 0.071 0.000 0.803 350 A CB 1.044 20.093 19.000 0.083 0.000 1.208 350 A HN 1.009 nan 8.150 nan 0.000 0.477 351 F N 0.180 120.363 119.950 0.387 0.000 2.790 351 F HA 0.801 5.334 4.527 0.010 0.000 0.337 351 F C -0.996 175.037 175.800 0.389 0.000 1.163 351 F CA -1.398 56.831 58.000 0.381 0.000 0.997 351 F CB 1.234 40.409 39.000 0.291 0.000 1.437 351 F HN 0.246 nan 8.300 nan 0.000 0.512 352 V N 1.649 121.945 119.914 0.637 0.000 2.328 352 V HA 0.406 4.529 4.120 0.005 0.000 0.278 352 V C -2.435 173.984 176.094 0.541 0.000 1.021 352 V CA -2.033 60.524 62.300 0.429 0.000 0.838 352 V CB 0.767 32.850 31.823 0.432 0.000 0.999 352 V HN 0.518 nan 8.190 nan 0.000 0.447 353 P HA 0.094 nan 4.420 nan 0.000 0.266 353 P C 1.033 178.555 177.300 0.370 0.000 1.195 353 P CA 0.342 63.627 63.100 0.308 0.000 0.768 353 P CB 0.788 32.515 31.700 0.045 0.000 0.838 354 G N 2.257 111.281 108.800 0.373 0.000 2.683 354 G HA2 -0.046 3.917 3.960 0.005 0.000 0.213 354 G HA3 -0.046 3.917 3.960 0.005 0.000 0.213 354 G C 1.650 177.022 174.900 0.787 0.000 1.142 354 G CA 0.598 46.116 45.100 0.697 0.000 0.793 354 G HN 0.608 nan 8.290 nan 0.000 0.534 355 G N 2.054 111.095 108.800 0.402 0.000 2.599 355 G HA2 -0.236 3.727 3.960 0.005 0.000 0.219 355 G HA3 -0.236 3.727 3.960 0.005 0.000 0.219 355 G C -0.057 175.031 174.900 0.313 0.000 1.193 355 G CA 1.317 46.584 45.100 0.278 0.000 0.778 355 G HN 0.425 nan 8.290 nan 0.000 0.589 356 P HA 0.069 nan 4.420 nan 0.000 0.234 356 P C 0.904 178.102 177.300 -0.171 0.000 1.167 356 P CA 0.366 63.417 63.100 -0.083 0.000 0.763 356 P CB -0.112 31.444 31.700 -0.240 0.000 0.835 357 F N -2.132 117.865 119.950 0.080 0.000 2.748 357 F HA 0.109 4.639 4.527 0.005 0.000 0.299 357 F C 0.779 176.418 175.800 -0.269 0.000 1.154 357 F CA 0.428 58.356 58.000 -0.118 0.000 1.446 357 F CB -0.668 38.231 39.000 -0.169 0.000 1.112 357 F HN -0.178 nan 8.300 nan 0.000 0.584 358 F N -0.425 119.582 119.950 0.096 0.000 2.334 358 F HA 0.435 4.964 4.527 0.004 0.000 0.367 358 F C 1.181 176.925 175.800 -0.093 0.000 1.115 358 F CA -0.800 57.218 58.000 0.030 0.000 1.116 358 F CB 0.853 39.900 39.000 0.078 0.000 1.230 358 F HN -0.101 nan 8.300 nan 0.000 0.484 359 A N 2.948 125.710 122.820 -0.097 0.000 1.978 359 A HA -0.221 4.103 4.320 0.005 0.000 0.220 359 A C 1.477 178.952 177.584 -0.181 0.000 1.170 359 A CA 1.711 53.520 52.037 -0.379 0.000 0.636 359 A CB -0.520 18.020 19.000 -0.766 0.000 0.810 359 A HN 0.840 nan 8.150 nan 0.000 0.448 360 N N -1.156 117.550 118.700 0.010 0.000 2.238 360 N HA 0.414 5.157 4.740 0.005 0.000 0.222 360 N C 0.438 175.991 175.510 0.073 0.000 1.133 360 N CA 0.294 53.384 53.050 0.066 0.000 0.854 360 N CB 0.653 39.202 38.487 0.104 0.000 1.041 360 N HN 0.653 nan 8.380 nan 0.000 0.510 361 G N -0.226 108.628 108.800 0.090 0.000 2.757 361 G HA2 0.258 4.221 3.960 0.005 0.000 0.638 361 G HA3 0.258 4.221 3.960 0.005 0.000 0.638 361 G C 0.067 174.959 174.900 -0.013 0.000 1.344 361 G CA -0.736 44.394 45.100 0.051 0.000 0.855 361 G HN 0.667 nan 8.290 nan 0.000 0.537 362 G N -1.811 106.911 108.800 -0.129 0.000 2.660 362 G HA2 0.520 4.483 3.960 0.005 0.000 0.247 362 G HA3 0.520 4.483 3.960 0.005 0.000 0.247 362 G C 1.595 176.103 174.900 -0.652 0.000 1.328 362 G CA 1.262 46.167 45.100 -0.325 0.000 0.884 362 G HN 3.190 nan 8.290 nan 0.000 0.531 363 G N -0.819 107.466 108.800 -0.860 0.000 2.160 363 G HA2 -0.066 3.897 3.960 0.005 0.000 0.251 363 G HA3 -0.066 3.897 3.960 0.005 0.000 0.251 363 G C 1.092 175.839 174.900 -0.255 0.000 1.008 363 G CA 1.386 45.953 45.100 -0.888 0.000 0.724 363 G HN 2.030 nan 8.290 nan 0.000 0.514 364 E N 1.163 121.253 120.200 -0.182 0.000 2.333 364 E HA -0.161 4.192 4.350 0.005 0.000 0.198 364 E C 1.632 178.204 176.600 -0.047 0.000 1.007 364 E CA 1.337 57.696 56.400 -0.069 0.000 0.845 364 E CB -0.517 29.150 29.700 -0.055 0.000 0.766 364 E HN 0.793 nan 8.360 nan 0.000 0.507 365 N N 1.378 120.029 118.700 -0.081 0.000 2.268 365 N HA -0.038 4.705 4.740 0.005 0.000 0.204 365 N C -0.012 175.414 175.510 -0.140 0.000 1.124 365 N CA 0.305 53.307 53.050 -0.080 0.000 0.838 365 N CB 0.105 38.548 38.487 -0.074 0.000 0.994 365 N HN 0.154 nan 8.380 nan 0.000 0.489 366 T N -0.748 113.707 114.554 -0.166 0.000 2.950 366 T HA 0.730 5.083 4.350 0.005 0.000 0.288 366 T C -0.170 174.280 174.700 -0.415 0.000 1.035 366 T CA -0.843 60.999 62.100 -0.430 0.000 1.028 366 T CB 1.910 70.494 68.868 -0.473 0.000 1.109 366 T HN 0.237 nan 8.240 nan 0.000 0.514 367 L N -1.520 119.260 121.223 -0.739 0.000 2.556 367 L HA 0.727 5.070 4.340 0.005 0.000 0.257 367 L C -0.805 175.875 176.870 -0.316 0.000 0.955 367 L CA -1.365 53.280 54.840 -0.325 0.000 0.850 367 L CB 2.201 44.096 42.059 -0.274 0.000 1.398 367 L HN 0.833 nan 8.230 nan 0.000 0.412 368 R N 1.948 122.526 120.500 0.130 0.000 2.407 368 R HA 0.827 5.170 4.340 0.005 0.000 0.303 368 R C -1.642 174.798 176.300 0.233 0.000 0.981 368 R CA -0.639 55.589 56.100 0.213 0.000 0.905 368 R CB 1.288 31.651 30.300 0.105 0.000 1.099 368 R HN 0.832 nan 8.270 nan 0.000 0.459 369 L N 2.363 123.716 121.223 0.217 0.000 2.341 369 L HA 0.372 4.715 4.340 0.005 0.000 0.278 369 L C -0.155 176.960 176.870 0.409 0.000 1.005 369 L CA -0.588 54.414 54.840 0.270 0.000 0.818 369 L CB 2.021 44.098 42.059 0.029 0.000 1.259 369 L HN 0.541 nan 8.230 nan 0.000 0.418 370 S N 1.470 117.458 115.700 0.480 0.000 2.437 370 S HA 0.368 4.841 4.470 0.005 0.000 0.305 370 S C 0.078 174.847 174.600 0.281 0.000 1.109 370 S CA -0.584 57.793 58.200 0.294 0.000 1.099 370 S CB 0.547 63.956 63.200 0.347 0.000 1.004 370 S HN 0.503 nan 8.310 nan 0.000 0.475 371 Y N 3.201 123.656 120.300 0.258 0.000 2.532 371 Y HA 0.598 5.151 4.550 0.005 0.000 0.283 371 Y C 1.415 177.421 175.900 0.175 0.000 1.181 371 Y CA -0.194 58.057 58.100 0.251 0.000 1.256 371 Y CB -0.815 37.763 38.460 0.196 0.000 1.112 371 Y HN 0.630 nan 8.280 nan 0.000 0.521 372 A N 0.423 123.249 122.820 0.010 0.000 1.929 372 A HA -0.059 4.264 4.320 0.005 0.000 0.216 372 A C 2.064 179.759 177.584 0.185 0.000 1.176 372 A CA 1.924 54.054 52.037 0.154 0.000 0.628 372 A CB -0.860 18.104 19.000 -0.060 0.000 0.816 372 A HN 0.452 nan 8.150 nan 0.000 0.444 373 T N -0.098 114.511 114.554 0.091 0.000 2.901 373 T HA 0.229 4.582 4.350 0.005 0.000 0.252 373 T C 0.741 175.437 174.700 -0.006 0.000 1.035 373 T CA 0.238 62.358 62.100 0.034 0.000 1.142 373 T CB -0.262 68.616 68.868 0.017 0.000 0.869 373 T HN 0.232 nan 8.240 nan 0.000 0.442 374 L N 2.971 124.179 121.223 -0.025 0.000 2.417 374 L HA 0.268 4.611 4.340 0.005 0.000 0.268 374 L C 0.468 177.330 176.870 -0.012 0.000 1.158 374 L CA -0.927 53.878 54.840 -0.058 0.000 0.819 374 L CB 0.405 42.374 42.059 -0.150 0.000 1.112 374 L HN 0.358 nan 8.230 nan 0.000 0.458 375 D N 1.165 121.547 120.400 -0.029 0.000 2.398 375 D HA 0.075 4.718 4.640 0.005 0.000 0.247 375 D C 0.947 177.243 176.300 -0.006 0.000 1.227 375 D CA -0.377 53.607 54.000 -0.027 0.000 0.980 375 D CB 0.565 41.343 40.800 -0.038 0.000 1.106 375 D HN 0.290 nan 8.370 nan 0.000 0.493 376 R N -0.218 120.272 120.500 -0.017 0.000 2.103 376 R HA -0.187 4.156 4.340 0.005 0.000 0.242 376 R C 1.937 178.242 176.300 0.010 0.000 1.142 376 R CA 1.817 57.911 56.100 -0.010 0.000 0.960 376 R CB -0.268 30.007 30.300 -0.042 0.000 0.858 376 R HN 0.642 nan 8.270 nan 0.000 0.439 377 E N -0.855 119.345 120.200 -0.001 0.000 2.051 377 E HA -0.143 4.210 4.350 0.005 0.000 0.192 377 E C 2.064 178.680 176.600 0.026 0.000 0.991 377 E CA 1.203 57.608 56.400 0.008 0.000 0.799 377 E CB -0.242 29.456 29.700 -0.003 0.000 0.748 377 E HN 0.477 nan 8.360 nan 0.000 0.449 378 G N 0.979 109.786 108.800 0.013 0.000 2.408 378 G HA2 -0.211 3.752 3.960 0.005 0.000 0.217 378 G HA3 -0.211 3.752 3.960 0.005 0.000 0.217 378 G C 1.593 176.529 174.900 0.060 0.000 1.150 378 G CA 0.428 45.530 45.100 0.003 0.000 0.776 378 G HN 0.102 nan 8.290 nan 0.000 0.542 379 I N 1.268 121.903 120.570 0.108 0.000 2.179 379 I HA -0.178 3.995 4.170 0.005 0.000 0.242 379 I C 3.286 179.560 176.117 0.262 0.000 1.088 379 I CA 1.034 62.502 61.300 0.280 0.000 1.357 379 I CB -0.178 37.960 38.000 0.230 0.000 1.051 379 I HN 0.246 nan 8.210 nan 0.000 0.409 380 A N 0.254 123.160 122.820 0.143 0.000 1.902 380 A HA -0.258 4.066 4.320 0.005 0.000 0.217 380 A C 2.204 179.855 177.584 0.111 0.000 1.181 380 A CA 2.047 54.150 52.037 0.111 0.000 0.623 380 A CB -0.510 18.537 19.000 0.078 0.000 0.818 380 A HN 0.409 nan 8.150 nan 0.000 0.443 381 E N 0.066 120.330 120.200 0.108 0.000 2.047 381 E HA -0.014 4.339 4.350 0.005 0.000 0.191 381 E C 2.020 178.705 176.600 0.142 0.000 0.987 381 E CA 1.574 58.030 56.400 0.094 0.000 0.799 381 E CB -0.896 28.842 29.700 0.062 0.000 0.752 381 E HN 0.364 nan 8.360 nan 0.000 0.449 382 G N 0.118 109.063 108.800 0.242 0.000 2.418 382 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 382 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 382 G C 1.722 176.824 174.900 0.336 0.000 1.158 382 G CA 1.106 46.459 45.100 0.423 0.000 0.771 382 G HN 0.264 nan 8.290 nan 0.000 0.545 383 V N 0.407 120.443 119.914 0.204 0.000 2.427 383 V HA -0.092 4.031 4.120 0.005 0.000 0.248 383 V C 2.753 178.834 176.094 -0.021 0.000 1.051 383 V CA 1.792 64.062 62.300 -0.051 0.000 1.048 383 V CB -0.429 31.327 31.823 -0.112 0.000 0.666 383 V HN 0.351 nan 8.190 nan 0.000 0.456 384 R N 0.181 120.700 120.500 0.030 0.000 2.083 384 R HA -0.192 4.151 4.340 0.005 0.000 0.237 384 R C 2.587 178.900 176.300 0.022 0.000 1.137 384 R CA 1.860 57.971 56.100 0.020 0.000 0.951 384 R CB -0.163 30.157 30.300 0.033 0.000 0.851 384 R HN 0.464 nan 8.270 nan 0.000 0.434 385 R N 0.034 120.564 120.500 0.050 0.000 2.081 385 R HA -0.145 4.198 4.340 0.005 0.000 0.235 385 R C 2.379 178.703 176.300 0.041 0.000 1.131 385 R CA 1.238 57.369 56.100 0.051 0.000 0.960 385 R CB -0.501 29.846 30.300 0.077 0.000 0.856 385 R HN 0.180 nan 8.270 nan 0.000 0.436 386 L N 0.653 121.897 121.223 0.035 0.000 2.046 386 L HA -0.061 4.282 4.340 0.005 0.000 0.208 386 L C 2.211 179.061 176.870 -0.034 0.000 1.077 386 L CA 2.095 56.934 54.840 -0.001 0.000 0.747 386 L CB -0.909 41.094 42.059 -0.093 0.000 0.896 386 L HN 0.210 nan 8.230 nan 0.000 0.432 387 G N -1.140 107.630 108.800 -0.049 0.000 2.421 387 G HA2 -0.257 3.706 3.960 0.005 0.000 0.216 387 G HA3 -0.257 3.706 3.960 0.005 0.000 0.216 387 G C 1.607 176.495 174.900 -0.021 0.000 1.171 387 G CA 0.544 45.616 45.100 -0.047 0.000 0.775 387 G HN 0.237 nan 8.290 nan 0.000 0.543 388 R N 1.119 121.615 120.500 -0.007 0.000 2.083 388 R HA 0.027 4.370 4.340 0.005 0.000 0.237 388 R C 2.933 179.237 176.300 0.006 0.000 1.137 388 R CA 1.328 57.429 56.100 0.002 0.000 0.951 388 R CB -1.506 28.799 30.300 0.009 0.000 0.851 388 R HN 0.336 nan 8.270 nan 0.000 0.434 389 A N 1.028 123.855 122.820 0.013 0.000 1.883 389 A HA -0.135 4.188 4.320 0.005 0.000 0.217 389 A C 2.440 180.033 177.584 0.016 0.000 1.186 389 A CA 1.430 53.480 52.037 0.022 0.000 0.624 389 A CB -0.715 18.312 19.000 0.045 0.000 0.822 389 A HN 0.226 nan 8.150 nan 0.000 0.444 390 L N -0.709 120.515 121.223 0.000 0.000 2.012 390 L HA -0.243 4.100 4.340 0.005 0.000 0.210 390 L C 2.659 179.527 176.870 -0.004 0.000 1.073 390 L CA 1.943 56.777 54.840 -0.009 0.000 0.748 390 L CB -0.440 41.599 42.059 -0.033 0.000 0.891 390 L HN 0.394 nan 8.230 nan 0.000 0.431 391 K N -0.286 120.111 120.400 -0.005 0.000 2.063 391 K HA -0.145 4.178 4.320 0.005 0.000 0.208 391 K C 2.103 178.704 176.600 0.001 0.000 1.048 391 K CA 1.354 57.639 56.287 -0.003 0.000 0.928 391 K CB -0.536 31.962 32.500 -0.003 0.000 0.713 391 K HN 0.427 nan 8.250 nan 0.000 0.442 392 G N 1.471 110.274 108.800 0.005 0.000 2.421 392 G HA2 -0.227 3.736 3.960 0.005 0.000 0.216 392 G HA3 -0.227 3.736 3.960 0.005 0.000 0.216 392 G C 1.411 176.316 174.900 0.009 0.000 1.171 392 G CA 0.486 45.590 45.100 0.007 0.000 0.775 392 G HN 0.026 nan 8.290 nan 0.000 0.543 393 L N 0.106 121.336 121.223 0.012 0.000 2.017 393 L HA 0.058 4.401 4.340 0.005 0.000 0.208 393 L C 2.740 179.615 176.870 0.007 0.000 1.073 393 L CA 0.848 55.696 54.840 0.014 0.000 0.745 393 L CB -0.829 41.243 42.059 0.021 0.000 0.894 393 L HN 0.070 nan 8.230 nan 0.000 0.432 394 L N -0.591 120.634 121.223 0.003 0.000 2.127 394 L HA -0.142 4.201 4.340 0.005 0.000 0.211 394 L C 2.600 179.470 176.870 0.000 0.000 1.089 394 L CA 1.901 56.740 54.840 -0.000 0.000 0.757 394 L CB -1.731 40.326 42.059 -0.004 0.000 0.899 394 L HN 0.289 nan 8.230 nan 0.000 0.434 395 A N -1.479 121.342 122.820 0.002 0.000 2.015 395 A HA -0.105 4.218 4.320 0.005 0.000 0.219 395 A C 2.173 179.758 177.584 0.003 0.000 1.163 395 A CA 1.257 53.295 52.037 0.002 0.000 0.646 395 A CB -0.304 18.698 19.000 0.002 0.000 0.806 395 A HN 0.421 nan 8.150 nan 0.000 0.448 396 L N 0.016 121.241 121.223 0.004 0.000 2.766 396 L HA 0.127 4.470 4.340 0.005 0.000 0.242 396 L C 1.106 177.979 176.870 0.005 0.000 1.136 396 L CA -0.161 54.682 54.840 0.005 0.000 0.933 396 L CB 0.183 42.246 42.059 0.007 0.000 1.241 396 L HN 0.366 nan 8.230 nan 0.000 0.522 397 V N 0.000 119.916 119.914 0.004 0.000 2.409 397 V HA 0.000 4.123 4.120 0.005 0.000 0.244 397 V CA 0.000 62.302 62.300 0.003 0.000 1.235 397 V CB 0.000 31.823 31.823 0.001 0.000 1.184 397 V HN 0.000 nan 8.190 nan 0.000 0.556