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 1m5y_1_A DATA FIRST_RESID 25 DATA SEQUENCE VDKVAAVVNN GVVLESDVDG LMQSVKLNAA QARQQLPDDA TLRHQIMERL DATA SEQUENCE IMDQIILQMG QKMGVKISDE QLDQAIANIA KQNNMTLDQM RSRLAYDGLN DATA SEQUENCE YNTYRNQIRK EMIISEVRNN EVRRRITILP QEVESLAQQV XXXXXXXTEL DATA SEQUENCE NLSHILIPLP ENPTSDQVNE AESQARAIVD QARNGADFGK LAIAHSADQQ DATA SEQUENCE ALNGGQMGWG RIQELPGIFA QALSTAKKGD IVGPIRSGVG FHILKVNDLR DATA SEQUENCE GESKNISVTE VHARHILLKP SPIMTDEQAR VKLEQIAADI KSGKTTFAAA DATA SEQUENCE AKEFSQDPGS ANQGGDLGWA TPDIFDPAFR DALTRLNKGQ MSAPVHSSFG DATA SEQUENCE WHLIELLDTR NVXXXXXXXX DRAYRMLMNR KFSEEAASWM QEQRASAYVK DATA SEQUENCE ILS 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.092 176.094 -0.003 0.000 1.182 25 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 25 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 26 D N 3.130 123.528 120.400 -0.003 0.000 2.422 26 D HA 0.267 4.907 4.640 0.000 0.000 0.227 26 D C 0.640 176.936 176.300 -0.006 0.000 1.190 26 D CA 0.127 54.124 54.000 -0.004 0.000 0.905 26 D CB 0.662 41.459 40.800 -0.004 0.000 1.034 26 D HN 0.524 nan 8.370 nan 0.000 0.507 27 K N 0.943 121.338 120.400 -0.007 0.000 2.339 27 K HA 0.098 4.419 4.320 0.000 0.000 0.260 27 K C -0.183 176.410 176.600 -0.012 0.000 0.989 27 K CA -0.255 56.027 56.287 -0.009 0.000 0.888 27 K CB 0.782 33.277 32.500 -0.009 0.000 0.983 27 K HN 0.147 nan 8.250 nan 0.000 0.515 28 V N 2.098 122.003 119.914 -0.014 0.000 2.350 28 V HA 0.099 4.219 4.120 0.000 0.000 0.276 28 V C 0.805 176.884 176.094 -0.025 0.000 1.028 28 V CA 0.117 62.405 62.300 -0.020 0.000 0.860 28 V CB 0.906 32.717 31.823 -0.020 0.000 0.990 28 V HN 0.954 nan 8.190 nan 0.000 0.453 29 A N 4.665 127.468 122.820 -0.028 0.000 1.970 29 A HA 0.658 4.978 4.320 0.000 0.000 0.216 29 A C 1.008 178.568 177.584 -0.041 0.000 1.170 29 A CA 1.109 53.128 52.037 -0.030 0.000 0.645 29 A CB 0.100 19.083 19.000 -0.029 0.000 0.816 29 A HN 1.280 nan 8.150 nan 0.000 0.447 30 A N -1.655 121.134 122.820 -0.053 0.000 2.594 30 A HA 0.541 4.861 4.320 0.000 0.000 0.296 30 A C -1.082 176.445 177.584 -0.096 0.000 1.061 30 A CA -0.418 51.573 52.037 -0.077 0.000 0.689 30 A CB 0.665 19.617 19.000 -0.080 0.000 1.280 30 A HN 0.503 nan 8.150 nan 0.000 0.406 31 V N 0.856 120.684 119.914 -0.144 0.000 2.439 31 V HA 0.615 4.735 4.120 0.000 0.000 0.282 31 V C -0.288 175.660 176.094 -0.244 0.000 1.039 31 V CA -0.533 61.661 62.300 -0.177 0.000 0.913 31 V CB 1.319 33.009 31.823 -0.222 0.000 0.983 31 V HN 0.713 nan 8.190 nan 0.000 0.460 32 V N 5.525 125.345 119.914 -0.157 0.000 2.398 32 V HA 0.431 4.551 4.120 0.000 0.000 0.282 32 V C 0.371 176.446 176.094 -0.032 0.000 1.014 32 V CA -0.438 61.787 62.300 -0.125 0.000 0.838 32 V CB 0.787 32.559 31.823 -0.085 0.000 1.018 32 V HN 1.024 nan 8.190 nan 0.000 0.432 33 N N 3.602 122.328 118.700 0.044 0.000 1.347 33 N HA -0.262 4.478 4.740 0.000 0.000 0.141 33 N C 0.481 176.092 175.510 0.168 0.000 0.677 33 N CA 2.041 55.202 53.050 0.184 0.000 1.016 33 N CB -0.566 37.974 38.487 0.088 0.000 1.268 33 N HN 0.720 nan 8.380 nan 0.000 0.487 34 N N 2.649 121.402 118.700 0.089 0.000 3.131 34 N HA 0.494 5.234 4.740 0.000 0.000 0.312 34 N C 0.356 175.889 175.510 0.039 0.000 1.433 34 N CA 0.654 53.743 53.050 0.065 0.000 1.141 34 N CB 0.394 38.907 38.487 0.045 0.000 1.431 34 N HN 0.654 nan 8.380 nan 0.000 0.523 35 G N -1.318 107.501 108.800 0.032 0.000 2.342 35 G HA2 0.443 4.404 3.960 0.000 0.000 0.297 35 G HA3 0.443 4.404 3.960 0.000 0.000 0.297 35 G C -1.392 173.501 174.900 -0.011 0.000 1.313 35 G CA -0.439 44.666 45.100 0.008 0.000 0.830 35 G HN 0.084 nan 8.290 nan 0.000 0.506 36 V N -3.198 116.704 119.914 -0.019 0.000 3.167 36 V HA 0.914 5.035 4.120 0.000 0.000 0.310 36 V C -0.754 175.319 176.094 -0.035 0.000 1.207 36 V CA -1.161 61.119 62.300 -0.034 0.000 1.059 36 V CB 1.613 33.420 31.823 -0.026 0.000 1.079 36 V HN 0.996 nan 8.190 nan 0.000 0.446 37 V N 2.268 122.157 119.914 -0.042 0.000 2.349 37 V HA 0.415 4.535 4.120 0.000 0.000 0.284 37 V C -0.070 176.005 176.094 -0.032 0.000 1.014 37 V CA -0.302 61.975 62.300 -0.039 0.000 0.826 37 V CB 1.108 32.902 31.823 -0.049 0.000 1.009 37 V HN 0.733 nan 8.190 nan 0.000 0.431 38 L N 3.328 124.536 121.223 -0.024 0.000 2.439 38 L HA 0.275 4.615 4.340 0.000 0.000 0.269 38 L C 1.724 178.583 176.870 -0.018 0.000 1.179 38 L CA -0.214 54.614 54.840 -0.019 0.000 0.828 38 L CB 0.660 42.710 42.059 -0.014 0.000 1.106 38 L HN 0.591 nan 8.230 nan 0.000 0.467 39 E N 1.125 121.315 120.200 -0.016 0.000 2.118 39 E HA -0.185 4.165 4.350 0.000 0.000 0.195 39 E C 2.126 178.719 176.600 -0.012 0.000 0.992 39 E CA 1.589 57.980 56.400 -0.014 0.000 0.804 39 E CB -0.009 29.684 29.700 -0.012 0.000 0.741 39 E HN 0.831 nan 8.360 nan 0.000 0.458 40 S N 1.409 117.103 115.700 -0.009 0.000 2.353 40 S HA -0.202 4.268 4.470 0.000 0.000 0.222 40 S C 1.582 176.178 174.600 -0.007 0.000 1.035 40 S CA 1.580 59.776 58.200 -0.006 0.000 1.025 40 S CB -0.393 62.804 63.200 -0.005 0.000 0.902 40 S HN 0.069 nan 8.310 nan 0.000 0.440 41 D N 1.338 121.731 120.400 -0.011 0.000 2.182 41 D HA -0.042 4.598 4.640 0.000 0.000 0.201 41 D C 2.070 178.361 176.300 -0.015 0.000 0.986 41 D CA 1.089 55.081 54.000 -0.013 0.000 0.847 41 D CB -0.522 40.267 40.800 -0.017 0.000 0.942 41 D HN 0.416 nan 8.370 nan 0.000 0.467 42 V N 0.846 120.750 119.914 -0.017 0.000 2.548 42 V HA -0.174 3.946 4.120 0.000 0.000 0.249 42 V C 1.701 177.787 176.094 -0.014 0.000 1.055 42 V CA 1.463 63.752 62.300 -0.020 0.000 1.065 42 V CB -0.403 31.407 31.823 -0.021 0.000 0.681 42 V HN -0.001 nan 8.190 nan 0.000 0.462 43 D N 0.917 121.311 120.400 -0.010 0.000 2.117 43 D HA -0.066 4.574 4.640 0.000 0.000 0.198 43 D C 2.267 178.566 176.300 -0.002 0.000 0.982 43 D CA 1.471 55.468 54.000 -0.005 0.000 0.828 43 D CB -0.517 40.281 40.800 -0.003 0.000 0.967 43 D HN 0.398 nan 8.370 nan 0.000 0.464 44 G N 0.563 109.363 108.800 -0.001 0.000 2.446 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 44 G C 1.513 176.415 174.900 0.003 0.000 1.168 44 G CA 0.615 45.718 45.100 0.004 0.000 0.771 44 G HN 0.220 nan 8.290 nan 0.000 0.551 45 L N -0.180 121.040 121.223 -0.004 0.000 2.093 45 L HA 0.170 4.510 4.340 0.000 0.000 0.208 45 L C 2.725 179.591 176.870 -0.006 0.000 1.085 45 L CA 1.987 56.823 54.840 -0.007 0.000 0.755 45 L CB -0.372 41.677 42.059 -0.016 0.000 0.904 45 L HN 0.286 nan 8.230 nan 0.000 0.435 46 M N -1.113 118.482 119.600 -0.008 0.000 2.065 46 M HA -0.228 4.252 4.480 0.000 0.000 0.259 46 M C 2.174 178.473 176.300 -0.001 0.000 1.069 46 M CA 1.776 57.071 55.300 -0.008 0.000 1.110 46 M CB -0.449 32.146 32.600 -0.008 0.000 1.328 46 M HN 0.227 nan 8.290 nan 0.000 0.405 47 Q N -0.770 119.031 119.800 0.003 0.000 2.124 47 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 47 Q C 2.406 178.414 176.000 0.012 0.000 0.977 47 Q CA 1.820 57.628 55.803 0.008 0.000 0.850 47 Q CB -0.801 27.943 28.738 0.010 0.000 0.901 47 Q HN 0.653 nan 8.270 nan 0.000 0.429 48 S N -0.251 115.457 115.700 0.014 0.000 2.356 48 S HA -0.105 4.365 4.470 0.000 0.000 0.223 48 S C 2.017 176.626 174.600 0.015 0.000 1.032 48 S CA 1.200 59.412 58.200 0.019 0.000 1.005 48 S CB -0.038 63.174 63.200 0.020 0.000 0.867 48 S HN 0.192 nan 8.310 nan 0.000 0.449 49 V N 2.433 122.351 119.914 0.008 0.000 2.358 49 V HA -0.119 4.001 4.120 0.000 0.000 0.246 49 V C 2.658 178.756 176.094 0.006 0.000 1.047 49 V CA 1.519 63.822 62.300 0.005 0.000 1.035 49 V CB -0.566 31.255 31.823 -0.004 0.000 0.658 49 V HN 0.359 nan 8.190 nan 0.000 0.452 50 K N -0.171 120.232 120.400 0.005 0.000 1.991 50 K HA -0.174 4.146 4.320 0.000 0.000 0.212 50 K C 2.072 178.678 176.600 0.011 0.000 1.049 50 K CA 1.467 57.758 56.287 0.006 0.000 0.932 50 K CB -0.866 31.637 32.500 0.005 0.000 0.717 50 K HN 0.246 nan 8.250 nan 0.000 0.441 51 L N 2.287 123.519 121.223 0.014 0.000 1.943 51 L HA -0.215 4.125 4.340 0.000 0.000 0.215 51 L C 2.069 178.950 176.870 0.020 0.000 1.074 51 L CA 1.682 56.533 54.840 0.018 0.000 0.759 51 L CB -1.133 40.940 42.059 0.023 0.000 0.888 51 L HN 0.267 nan 8.230 nan 0.000 0.433 52 N N -0.425 118.288 118.700 0.022 0.000 2.111 52 N HA -0.296 4.444 4.740 0.000 0.000 0.197 52 N C 1.705 177.228 175.510 0.020 0.000 1.011 52 N CA 1.835 54.899 53.050 0.023 0.000 0.880 52 N CB -0.303 38.199 38.487 0.025 0.000 1.031 52 N HN 0.468 nan 8.380 nan 0.000 0.444 53 A N 1.120 123.950 122.820 0.016 0.000 1.865 53 A HA -0.034 4.287 4.320 0.000 0.000 0.217 53 A C 2.472 180.066 177.584 0.015 0.000 1.191 53 A CA 2.161 54.206 52.037 0.014 0.000 0.623 53 A CB -0.891 18.114 19.000 0.009 0.000 0.826 53 A HN 0.372 nan 8.150 nan 0.000 0.444 54 A N -1.453 121.376 122.820 0.015 0.000 1.858 54 A HA -0.211 4.109 4.320 0.000 0.000 0.216 54 A C 2.070 179.664 177.584 0.018 0.000 1.190 54 A CA 1.720 53.766 52.037 0.015 0.000 0.617 54 A CB -0.627 18.381 19.000 0.014 0.000 0.827 54 A HN 0.458 nan 8.150 nan 0.000 0.443 55 Q N -0.401 119.410 119.800 0.020 0.000 2.585 55 Q HA -0.052 4.288 4.340 0.000 0.000 0.219 55 Q C 1.078 177.092 176.000 0.023 0.000 0.984 55 Q CA 1.090 56.906 55.803 0.022 0.000 0.915 55 Q CB -0.284 28.469 28.738 0.024 0.000 0.967 55 Q HN 0.630 nan 8.270 nan 0.000 0.530 56 A N -0.492 122.342 122.820 0.022 0.000 2.653 56 A HA 0.218 4.538 4.320 0.000 0.000 0.248 56 A C -0.073 177.524 177.584 0.022 0.000 1.211 56 A CA -0.349 51.702 52.037 0.024 0.000 0.991 56 A CB 0.622 19.638 19.000 0.026 0.000 1.252 56 A HN 0.255 nan 8.150 nan 0.000 0.593 57 R N -0.436 120.076 120.500 0.020 0.000 3.201 57 R HA -0.159 4.181 4.340 0.000 0.000 0.254 57 R C -0.366 175.945 176.300 0.019 0.000 0.978 57 R CA 1.144 57.255 56.100 0.018 0.000 0.661 57 R CB -2.265 28.047 30.300 0.019 0.000 1.170 57 R HN 0.735 nan 8.270 nan 0.000 0.430 58 Q N 1.006 120.817 119.800 0.018 0.000 2.325 58 Q HA 0.281 4.621 4.340 0.000 0.000 0.270 58 Q C -0.552 175.455 176.000 0.013 0.000 1.020 58 Q CA -0.502 55.312 55.803 0.018 0.000 0.785 58 Q CB 1.306 30.056 28.738 0.019 0.000 1.259 58 Q HN 0.246 nan 8.270 nan 0.000 0.452 59 Q N 2.791 122.599 119.800 0.013 0.000 2.361 59 Q HA 0.286 4.626 4.340 0.000 0.000 0.276 59 Q C -0.580 175.421 176.000 0.001 0.000 1.022 59 Q CA 0.301 56.108 55.803 0.008 0.000 0.898 59 Q CB 0.827 29.571 28.738 0.010 0.000 1.246 59 Q HN 0.597 nan 8.270 nan 0.000 0.410 60 L N 3.846 125.066 121.223 -0.004 0.000 2.362 60 L HA 0.534 4.874 4.340 0.000 0.000 0.271 60 L C -1.943 174.916 176.870 -0.019 0.000 1.002 60 L CA -2.196 52.636 54.840 -0.013 0.000 0.818 60 L CB 1.701 43.754 42.059 -0.011 0.000 1.298 60 L HN 0.545 nan 8.230 nan 0.000 0.420 61 P HA 0.056 nan 4.420 nan 0.000 0.274 61 P C -1.188 176.094 177.300 -0.031 0.000 1.260 61 P CA -0.508 62.569 63.100 -0.038 0.000 0.793 61 P CB 0.333 31.991 31.700 -0.071 0.000 1.048 62 D N 0.060 120.442 120.400 -0.029 0.000 2.449 62 D HA -0.084 4.556 4.640 0.000 0.000 0.236 62 D C 0.236 176.522 176.300 -0.023 0.000 1.149 62 D CA -0.032 53.954 54.000 -0.022 0.000 0.878 62 D CB 0.360 41.147 40.800 -0.021 0.000 1.198 62 D HN 0.154 nan 8.370 nan 0.000 0.446 63 D N 1.456 121.847 120.400 -0.016 0.000 2.280 63 D HA -0.170 4.470 4.640 0.000 0.000 0.206 63 D C 1.865 178.158 176.300 -0.012 0.000 0.988 63 D CA 1.831 55.823 54.000 -0.014 0.000 0.886 63 D CB -0.194 40.600 40.800 -0.010 0.000 0.914 63 D HN 0.598 nan 8.370 nan 0.000 0.473 64 A N -0.164 122.647 122.820 -0.015 0.000 1.841 64 A HA -0.157 4.163 4.320 0.000 0.000 0.214 64 A C 2.379 179.958 177.584 -0.007 0.000 1.195 64 A CA 2.016 54.044 52.037 -0.014 0.000 0.611 64 A CB -0.973 18.012 19.000 -0.024 0.000 0.835 64 A HN 0.211 nan 8.150 nan 0.000 0.443 65 T N 0.246 114.784 114.554 -0.026 0.000 2.759 65 T HA -0.135 4.215 4.350 0.000 0.000 0.269 65 T C 1.820 176.520 174.700 0.000 0.000 1.042 65 T CA 1.488 63.569 62.100 -0.031 0.000 1.140 65 T CB -0.369 68.445 68.868 -0.091 0.000 0.864 65 T HN 0.243 nan 8.240 nan 0.000 0.455 66 L N 1.705 122.917 121.223 -0.019 0.000 1.994 66 L HA -0.007 4.334 4.340 0.000 0.000 0.208 66 L C 2.528 179.392 176.870 -0.009 0.000 1.071 66 L CA 1.790 56.617 54.840 -0.022 0.000 0.745 66 L CB -0.812 41.233 42.059 -0.024 0.000 0.892 66 L HN 0.100 nan 8.230 nan 0.000 0.431 67 R N -1.669 118.833 120.500 0.003 0.000 2.119 67 R HA -0.305 4.035 4.340 0.000 0.000 0.246 67 R C 2.406 178.714 176.300 0.014 0.000 1.146 67 R CA 2.020 58.123 56.100 0.004 0.000 0.962 67 R CB -0.531 29.775 30.300 0.010 0.000 0.863 67 R HN 0.622 nan 8.270 nan 0.000 0.442 68 H N 0.380 119.418 119.070 -0.053 0.000 2.267 68 H HA -0.134 4.423 4.556 0.000 0.000 0.297 68 H C 2.088 177.382 175.328 -0.057 0.000 1.080 68 H CA 2.314 58.329 56.048 -0.056 0.000 1.278 68 H CB -0.127 29.597 29.762 -0.064 0.000 1.365 68 H HN 0.216 nan 8.280 nan 0.000 0.489 69 Q N 0.172 119.873 119.800 -0.166 0.000 2.014 69 Q HA -0.146 4.194 4.340 0.000 0.000 0.207 69 Q C 2.572 178.467 176.000 -0.174 0.000 0.993 69 Q CA 1.416 57.096 55.803 -0.206 0.000 0.850 69 Q CB -0.529 28.148 28.738 -0.102 0.000 0.916 69 Q HN 0.499 nan 8.270 nan 0.000 0.417 70 I N 0.739 121.246 120.570 -0.105 0.000 2.145 70 I HA -0.314 3.856 4.170 0.000 0.000 0.244 70 I C 2.319 178.376 176.117 -0.100 0.000 1.075 70 I CA 1.428 62.680 61.300 -0.081 0.000 1.332 70 I CB -1.086 36.884 38.000 -0.051 0.000 1.033 70 I HN 0.258 nan 8.210 nan 0.000 0.410 71 M N 0.078 119.608 119.600 -0.118 0.000 2.082 71 M HA -0.211 4.269 4.480 0.000 0.000 0.258 71 M C 2.223 178.431 176.300 -0.154 0.000 1.071 71 M CA 1.716 56.944 55.300 -0.119 0.000 1.103 71 M CB -1.285 31.252 32.600 -0.106 0.000 1.307 71 M HN 0.211 nan 8.290 nan 0.000 0.409 72 E N -0.183 119.866 120.200 -0.251 0.000 2.086 72 E HA -0.248 4.102 4.350 0.000 0.000 0.200 72 E C 2.027 178.539 176.600 -0.146 0.000 1.012 72 E CA 1.489 57.752 56.400 -0.228 0.000 0.812 72 E CB -0.582 28.926 29.700 -0.320 0.000 0.743 72 E HN 0.296 nan 8.360 nan 0.000 0.453 73 R N 1.049 121.472 120.500 -0.129 0.000 2.073 73 R HA -0.060 4.280 4.340 0.000 0.000 0.234 73 R C 2.486 178.745 176.300 -0.069 0.000 1.134 73 R CA 1.231 57.281 56.100 -0.083 0.000 0.952 73 R CB -0.882 29.378 30.300 -0.066 0.000 0.850 73 R HN 0.209 nan 8.270 nan 0.000 0.433 74 L N -0.244 120.936 121.223 -0.071 0.000 2.056 74 L HA -0.120 4.220 4.340 0.000 0.000 0.207 74 L C 2.437 179.269 176.870 -0.063 0.000 1.078 74 L CA 1.334 56.139 54.840 -0.058 0.000 0.749 74 L CB -0.415 41.611 42.059 -0.054 0.000 0.901 74 L HN 0.194 nan 8.230 nan 0.000 0.433 75 I N -0.796 119.727 120.570 -0.079 0.000 2.163 75 I HA -0.357 3.813 4.170 0.000 0.000 0.243 75 I C 2.614 178.681 176.117 -0.083 0.000 1.085 75 I CA 1.396 62.646 61.300 -0.084 0.000 1.347 75 I CB -0.163 37.779 38.000 -0.097 0.000 1.044 75 I HN 0.305 nan 8.210 nan 0.000 0.408 76 M N 0.927 120.474 119.600 -0.088 0.000 2.099 76 M HA -0.214 4.266 4.480 0.000 0.000 0.262 76 M C 1.649 177.908 176.300 -0.068 0.000 1.067 76 M CA 1.931 57.174 55.300 -0.095 0.000 1.124 76 M CB -0.484 32.060 32.600 -0.094 0.000 1.353 76 M HN 0.040 nan 8.290 nan 0.000 0.410 77 D N -0.435 119.938 120.400 -0.045 0.000 2.182 77 D HA -0.197 4.443 4.640 0.000 0.000 0.201 77 D C 1.953 178.240 176.300 -0.021 0.000 0.986 77 D CA 1.130 55.117 54.000 -0.021 0.000 0.847 77 D CB -0.243 40.545 40.800 -0.019 0.000 0.942 77 D HN 0.434 nan 8.370 nan 0.000 0.467 78 Q N 0.330 120.108 119.800 -0.036 0.000 1.990 78 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 78 Q C 2.195 178.179 176.000 -0.027 0.000 0.980 78 Q CA 1.016 56.801 55.803 -0.031 0.000 0.832 78 Q CB -0.429 28.285 28.738 -0.041 0.000 0.897 78 Q HN 0.307 nan 8.270 nan 0.000 0.427 79 I N 0.472 121.014 120.570 -0.048 0.000 2.068 79 I HA -0.297 3.873 4.170 0.000 0.000 0.238 79 I C 2.250 178.350 176.117 -0.029 0.000 1.046 79 I CA 1.313 62.581 61.300 -0.054 0.000 1.306 79 I CB -0.571 37.364 38.000 -0.109 0.000 1.023 79 I HN 0.343 nan 8.210 nan 0.000 0.399 80 I N 0.893 121.443 120.570 -0.034 0.000 2.700 80 I HA -0.243 3.927 4.170 0.000 0.000 0.261 80 I C 2.172 178.333 176.117 0.073 0.000 1.219 80 I CA 1.624 62.954 61.300 0.049 0.000 1.463 80 I CB -0.363 37.691 38.000 0.090 0.000 1.092 80 I HN 0.268 nan 8.210 nan 0.000 0.452 81 L N 0.425 121.669 121.223 0.035 0.000 2.127 81 L HA -0.166 4.174 4.340 0.000 0.000 0.203 81 L C 2.725 179.612 176.870 0.030 0.000 1.080 81 L CA 0.790 55.649 54.840 0.032 0.000 0.768 81 L CB -0.203 41.863 42.059 0.013 0.000 0.924 81 L HN 0.246 nan 8.230 nan 0.000 0.444 82 Q N -0.744 119.069 119.800 0.022 0.000 2.124 82 Q HA -0.294 4.046 4.340 0.000 0.000 0.202 82 Q C 2.161 178.182 176.000 0.035 0.000 0.977 82 Q CA 1.811 57.628 55.803 0.023 0.000 0.850 82 Q CB -0.406 28.343 28.738 0.019 0.000 0.901 82 Q HN 0.540 nan 8.270 nan 0.000 0.429 83 M N 1.054 120.683 119.600 0.048 0.000 2.108 83 M HA -0.146 4.334 4.480 0.000 0.000 0.261 83 M C 2.033 178.373 176.300 0.068 0.000 1.066 83 M CA 2.011 57.354 55.300 0.071 0.000 1.107 83 M CB -0.351 32.319 32.600 0.115 0.000 1.356 83 M HN 0.341 nan 8.290 nan 0.000 0.406 84 G N -0.554 108.285 108.800 0.065 0.000 2.422 84 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 84 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 84 G C 1.265 176.186 174.900 0.035 0.000 1.146 84 G CA 0.920 46.050 45.100 0.051 0.000 0.769 84 G HN 0.619 nan 8.290 nan 0.000 0.547 85 Q N 0.349 120.167 119.800 0.030 0.000 1.975 85 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 85 Q C 2.468 178.482 176.000 0.023 0.000 0.990 85 Q CA 2.035 57.851 55.803 0.022 0.000 0.845 85 Q CB -0.314 28.436 28.738 0.019 0.000 0.913 85 Q HN 0.486 nan 8.270 nan 0.000 0.420 86 K N 0.353 120.768 120.400 0.026 0.000 2.015 86 K HA -0.210 4.110 4.320 0.000 0.000 0.220 86 K C 1.885 178.499 176.600 0.024 0.000 1.055 86 K CA 2.298 58.601 56.287 0.025 0.000 0.951 86 K CB -0.413 32.105 32.500 0.030 0.000 0.725 86 K HN 0.491 nan 8.250 nan 0.000 0.449 87 M N 0.119 119.737 119.600 0.030 0.000 2.781 87 M HA 0.209 4.689 4.480 0.000 0.000 0.208 87 M C 0.298 176.610 176.300 0.020 0.000 1.231 87 M CA 0.676 55.991 55.300 0.025 0.000 1.029 87 M CB -0.661 31.957 32.600 0.030 0.000 1.753 87 M HN 0.247 nan 8.290 nan 0.000 0.448 88 G N 1.787 110.598 108.800 0.018 0.000 2.196 88 G HA2 -0.145 3.815 3.960 0.000 0.000 0.261 88 G HA3 -0.145 3.815 3.960 0.000 0.000 0.261 88 G C -0.337 174.571 174.900 0.013 0.000 0.832 88 G CA 0.021 45.130 45.100 0.014 0.000 1.246 88 G HN 0.526 nan 8.290 nan 0.000 0.383 89 V N 2.973 122.896 119.914 0.015 0.000 2.350 89 V HA 0.461 4.581 4.120 0.000 0.000 0.276 89 V C 0.538 176.637 176.094 0.009 0.000 1.028 89 V CA -0.309 61.999 62.300 0.013 0.000 0.860 89 V CB 1.474 33.307 31.823 0.018 0.000 0.990 89 V HN 0.542 nan 8.190 nan 0.000 0.453 90 K N 4.976 125.380 120.400 0.006 0.000 2.318 90 K HA 0.649 4.970 4.320 0.000 0.000 0.249 90 K C -1.342 175.258 176.600 0.001 0.000 0.942 90 K CA -0.899 55.390 56.287 0.003 0.000 0.808 90 K CB 2.662 35.164 32.500 0.003 0.000 1.189 90 K HN 0.377 nan 8.250 nan 0.000 0.428 91 I N 2.001 122.569 120.570 -0.002 0.000 2.382 91 I HA 0.097 4.267 4.170 0.000 0.000 0.285 91 I C 0.476 176.591 176.117 -0.004 0.000 1.007 91 I CA -0.355 60.942 61.300 -0.004 0.000 1.142 91 I CB 1.257 39.250 38.000 -0.011 0.000 1.289 91 I HN 0.561 nan 8.210 nan 0.000 0.453 92 S N 4.137 119.838 115.700 0.000 0.000 2.560 92 S HA 0.026 4.496 4.470 0.000 0.000 0.284 92 S C 1.132 175.734 174.600 0.004 0.000 1.327 92 S CA -0.178 58.024 58.200 0.003 0.000 1.055 92 S CB 0.554 63.757 63.200 0.006 0.000 0.868 92 S HN 0.494 nan 8.310 nan 0.000 0.506 93 D N 3.269 123.674 120.400 0.008 0.000 2.190 93 D HA -0.111 4.529 4.640 0.000 0.000 0.200 93 D C 1.740 178.053 176.300 0.021 0.000 0.992 93 D CA 1.484 55.492 54.000 0.013 0.000 0.854 93 D CB -0.069 40.744 40.800 0.021 0.000 0.936 93 D HN 0.744 nan 8.370 nan 0.000 0.462 94 E N 0.337 120.549 120.200 0.019 0.000 2.051 94 E HA -0.213 4.137 4.350 0.000 0.000 0.192 94 E C 2.237 178.849 176.600 0.020 0.000 0.991 94 E CA 1.056 57.469 56.400 0.021 0.000 0.799 94 E CB -0.143 29.568 29.700 0.017 0.000 0.748 94 E HN 0.533 nan 8.360 nan 0.000 0.449 95 Q N 0.697 120.505 119.800 0.013 0.000 2.172 95 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 95 Q C 2.310 178.316 176.000 0.011 0.000 0.964 95 Q CA 0.815 56.624 55.803 0.011 0.000 0.855 95 Q CB -0.336 28.406 28.738 0.006 0.000 0.918 95 Q HN 0.267 nan 8.270 nan 0.000 0.444 96 L N 1.468 122.695 121.223 0.007 0.000 2.017 96 L HA -0.219 4.121 4.340 0.000 0.000 0.208 96 L C 1.859 178.741 176.870 0.020 0.000 1.073 96 L CA 1.692 56.531 54.840 -0.002 0.000 0.745 96 L CB -0.324 41.725 42.059 -0.017 0.000 0.894 96 L HN 0.289 nan 8.230 nan 0.000 0.432 97 D N -0.749 119.674 120.400 0.040 0.000 2.104 97 D HA -0.274 4.366 4.640 0.000 0.000 0.194 97 D C 2.036 178.373 176.300 0.062 0.000 0.994 97 D CA 1.350 55.392 54.000 0.071 0.000 0.830 97 D CB -0.103 40.741 40.800 0.073 0.000 0.959 97 D HN 0.306 nan 8.370 nan 0.000 0.452 98 Q N 1.093 120.918 119.800 0.042 0.000 2.096 98 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 98 Q C 1.934 177.956 176.000 0.037 0.000 0.982 98 Q CA 2.053 57.878 55.803 0.036 0.000 0.850 98 Q CB -0.558 28.195 28.738 0.024 0.000 0.901 98 Q HN 0.235 nan 8.270 nan 0.000 0.422 99 A N 0.155 122.994 122.820 0.031 0.000 1.858 99 A HA -0.143 4.177 4.320 0.000 0.000 0.216 99 A C 2.164 179.778 177.584 0.050 0.000 1.190 99 A CA 1.582 53.635 52.037 0.028 0.000 0.617 99 A CB -0.827 18.178 19.000 0.008 0.000 0.827 99 A HN 0.471 nan 8.150 nan 0.000 0.443 100 I N -0.071 120.541 120.570 0.069 0.000 2.208 100 I HA -0.313 3.857 4.170 0.000 0.000 0.245 100 I C 2.948 179.138 176.117 0.123 0.000 1.097 100 I CA 1.137 62.514 61.300 0.127 0.000 1.363 100 I CB -0.519 37.591 38.000 0.184 0.000 1.051 100 I HN 0.369 nan 8.210 nan 0.000 0.413 101 A N 0.866 123.743 122.820 0.096 0.000 1.940 101 A HA -0.227 4.093 4.320 0.000 0.000 0.219 101 A C 2.144 179.764 177.584 0.059 0.000 1.176 101 A CA 1.860 53.941 52.037 0.074 0.000 0.631 101 A CB -0.678 18.357 19.000 0.058 0.000 0.814 101 A HN 0.436 nan 8.150 nan 0.000 0.446 102 N N -0.066 118.666 118.700 0.053 0.000 2.270 102 N HA -0.047 4.693 4.740 0.000 0.000 0.181 102 N C 1.679 177.220 175.510 0.051 0.000 1.016 102 N CA 1.344 54.420 53.050 0.043 0.000 0.870 102 N CB -0.244 38.263 38.487 0.034 0.000 0.979 102 N HN 0.592 nan 8.380 nan 0.000 0.431 103 I N 0.873 121.484 120.570 0.068 0.000 2.315 103 I HA -0.185 3.985 4.170 0.000 0.000 0.248 103 I C 2.419 178.580 176.117 0.074 0.000 1.117 103 I CA 0.672 62.019 61.300 0.079 0.000 1.404 103 I CB -0.378 37.693 38.000 0.118 0.000 1.071 103 I HN 0.011 nan 8.210 nan 0.000 0.419 104 A N 1.322 124.188 122.820 0.076 0.000 1.865 104 A HA -0.274 4.046 4.320 0.000 0.000 0.217 104 A C 2.458 180.066 177.584 0.040 0.000 1.191 104 A CA 2.105 54.177 52.037 0.058 0.000 0.623 104 A CB -0.615 18.420 19.000 0.058 0.000 0.826 104 A HN 0.358 nan 8.150 nan 0.000 0.444 105 K N -0.936 119.486 120.400 0.037 0.000 2.026 105 K HA -0.194 4.126 4.320 0.000 0.000 0.208 105 K C 2.043 178.659 176.600 0.027 0.000 1.048 105 K CA 1.519 57.822 56.287 0.028 0.000 0.929 105 K CB -0.213 32.303 32.500 0.025 0.000 0.713 105 K HN 0.417 nan 8.250 nan 0.000 0.439 106 Q N 0.312 120.132 119.800 0.033 0.000 2.368 106 Q HA -0.095 4.245 4.340 0.000 0.000 0.210 106 Q C 0.690 176.710 176.000 0.033 0.000 0.982 106 Q CA 0.942 56.765 55.803 0.033 0.000 0.884 106 Q CB -0.050 28.711 28.738 0.039 0.000 0.933 106 Q HN 0.392 nan 8.270 nan 0.000 0.460 107 N N 0.698 119.418 118.700 0.034 0.000 2.235 107 N HA 0.028 4.768 4.740 0.000 0.000 0.231 107 N C -0.748 174.774 175.510 0.020 0.000 1.177 107 N CA -0.073 52.995 53.050 0.030 0.000 0.874 107 N CB 0.545 39.054 38.487 0.037 0.000 1.097 107 N HN 0.133 nan 8.380 nan 0.000 0.518 108 N N 0.978 119.688 118.700 0.017 0.000 2.726 108 N HA -0.169 4.571 4.740 0.000 0.000 0.253 108 N C -0.709 174.804 175.510 0.005 0.000 1.059 108 N CA 0.982 54.038 53.050 0.010 0.000 0.701 108 N CB -1.035 37.456 38.487 0.006 0.000 0.899 108 N HN 0.432 nan 8.380 nan 0.000 0.548 109 M N -1.204 118.402 119.600 0.009 0.000 2.880 109 M HA 0.328 4.808 4.480 0.000 0.000 0.269 109 M C 0.199 176.504 176.300 0.008 0.000 1.248 109 M CA -0.790 54.513 55.300 0.004 0.000 0.821 109 M CB 2.130 34.733 32.600 0.004 0.000 1.650 109 M HN 0.148 nan 8.290 nan 0.000 0.479 110 T N -1.327 113.228 114.554 0.003 0.000 2.952 110 T HA 0.475 4.825 4.350 0.000 0.000 0.286 110 T C 0.597 175.302 174.700 0.010 0.000 1.024 110 T CA -0.895 61.209 62.100 0.006 0.000 1.029 110 T CB 1.327 70.194 68.868 -0.002 0.000 1.094 110 T HN 0.669 nan 8.240 nan 0.000 0.515 111 L N 1.290 122.524 121.223 0.018 0.000 2.021 111 L HA -0.110 4.230 4.340 0.000 0.000 0.215 111 L C 1.733 178.598 176.870 -0.009 0.000 1.074 111 L CA 2.397 57.253 54.840 0.027 0.000 0.760 111 L CB -1.220 40.860 42.059 0.034 0.000 0.889 111 L HN 0.837 nan 8.230 nan 0.000 0.433 112 D N -1.024 119.360 120.400 -0.027 0.000 2.097 112 D HA -0.257 4.383 4.640 0.000 0.000 0.195 112 D C 2.119 178.389 176.300 -0.050 0.000 0.989 112 D CA 1.547 55.514 54.000 -0.054 0.000 0.827 112 D CB -0.339 40.436 40.800 -0.042 0.000 0.966 112 D HN 0.579 nan 8.370 nan 0.000 0.456 113 Q N -0.516 119.265 119.800 -0.032 0.000 2.297 113 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 113 Q C 1.856 177.837 176.000 -0.032 0.000 0.981 113 Q CA 1.006 56.790 55.803 -0.031 0.000 0.876 113 Q CB -0.027 28.697 28.738 -0.023 0.000 0.921 113 Q HN 0.354 nan 8.270 nan 0.000 0.446 114 M N -1.014 118.572 119.600 -0.023 0.000 2.552 114 M HA -0.011 4.469 4.480 0.000 0.000 0.264 114 M C 2.038 178.313 176.300 -0.042 0.000 1.159 114 M CA 0.598 55.886 55.300 -0.020 0.000 1.176 114 M CB 0.087 32.696 32.600 0.014 0.000 1.327 114 M HN 0.061 nan 8.290 nan 0.000 0.481 115 R N -0.383 120.079 120.500 -0.063 0.000 2.127 115 R HA -0.157 4.183 4.340 0.000 0.000 0.238 115 R C 2.267 178.494 176.300 -0.121 0.000 1.134 115 R CA 1.903 57.911 56.100 -0.154 0.000 0.975 115 R CB -0.224 29.889 30.300 -0.311 0.000 0.865 115 R HN 0.397 nan 8.270 nan 0.000 0.447 116 S N -0.008 115.645 115.700 -0.079 0.000 2.362 116 S HA -0.133 4.337 4.470 0.000 0.000 0.221 116 S C 1.919 176.520 174.600 0.003 0.000 1.032 116 S CA 1.069 59.246 58.200 -0.038 0.000 0.973 116 S CB -0.093 63.086 63.200 -0.035 0.000 0.849 116 S HN 0.308 nan 8.310 nan 0.000 0.465 117 R N 0.920 121.409 120.500 -0.018 0.000 2.103 117 R HA 0.015 4.356 4.340 0.000 0.000 0.242 117 R C 2.187 178.508 176.300 0.035 0.000 1.142 117 R CA 1.700 57.800 56.100 -0.001 0.000 0.960 117 R CB -0.754 29.526 30.300 -0.032 0.000 0.858 117 R HN 0.477 nan 8.270 nan 0.000 0.439 118 L N -0.250 120.957 121.223 -0.027 0.000 2.017 118 L HA -0.128 4.212 4.340 0.000 0.000 0.208 118 L C 2.592 179.466 176.870 0.006 0.000 1.073 118 L CA 1.416 56.221 54.840 -0.058 0.000 0.745 118 L CB -0.700 41.280 42.059 -0.130 0.000 0.894 118 L HN 0.410 nan 8.230 nan 0.000 0.432 119 A N -0.691 122.139 122.820 0.016 0.000 1.883 119 A HA -0.321 3.999 4.320 0.000 0.000 0.217 119 A C 2.189 179.806 177.584 0.054 0.000 1.186 119 A CA 1.915 53.968 52.037 0.027 0.000 0.624 119 A CB -1.045 17.962 19.000 0.011 0.000 0.822 119 A HN 0.507 nan 8.150 nan 0.000 0.444 120 Y N 0.870 121.151 120.300 -0.033 0.000 2.181 120 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 120 Y C 1.494 177.382 175.900 -0.019 0.000 1.146 120 Y CA 2.004 60.090 58.100 -0.024 0.000 1.164 120 Y CB -0.075 38.370 38.460 -0.025 0.000 0.982 120 Y HN 0.326 nan 8.280 nan 0.000 0.515 121 D N -0.425 120.062 120.400 0.145 0.000 2.378 121 D HA 0.035 4.675 4.640 0.000 0.000 0.222 121 D C 1.758 178.043 176.300 -0.025 0.000 0.980 121 D CA 1.374 55.410 54.000 0.060 0.000 0.907 121 D CB -0.329 40.518 40.800 0.077 0.000 0.899 121 D HN 0.588 nan 8.370 nan 0.000 0.527 122 G N -0.034 108.742 108.800 -0.040 0.000 2.157 122 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 122 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 122 G C 0.234 175.133 174.900 -0.002 0.000 0.982 122 G CA -0.095 44.982 45.100 -0.038 0.000 0.650 122 G HN 0.312 nan 8.290 nan 0.000 0.527 123 L N 0.626 121.858 121.223 0.014 0.000 2.375 123 L HA 0.408 4.748 4.340 0.000 0.000 0.271 123 L C 0.616 177.527 176.870 0.068 0.000 1.107 123 L CA -1.010 53.854 54.840 0.040 0.000 0.806 123 L CB 0.909 42.989 42.059 0.035 0.000 1.146 123 L HN 0.168 nan 8.230 nan 0.000 0.447 124 N N 1.090 119.842 118.700 0.087 0.000 2.411 124 N HA -0.065 4.675 4.740 0.000 0.000 0.259 124 N C 0.580 176.192 175.510 0.171 0.000 1.103 124 N CA 0.080 53.195 53.050 0.108 0.000 0.954 124 N CB 0.615 39.149 38.487 0.078 0.000 1.085 124 N HN 0.516 nan 8.380 nan 0.000 0.485 125 Y N 5.341 125.673 120.300 0.054 0.000 2.151 125 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 125 Y C 1.637 177.612 175.900 0.126 0.000 1.166 125 Y CA 1.864 60.015 58.100 0.086 0.000 1.163 125 Y CB -0.057 38.436 38.460 0.054 0.000 0.974 125 Y HN 0.614 nan 8.280 nan 0.000 0.511 126 N N -0.900 117.844 118.700 0.074 0.000 2.058 126 N HA -0.165 4.575 4.740 0.000 0.000 0.191 126 N C 1.837 177.324 175.510 -0.038 0.000 1.037 126 N CA 2.033 55.067 53.050 -0.027 0.000 0.848 126 N CB -0.893 37.612 38.487 0.031 0.000 1.021 126 N HN 0.327 nan 8.380 nan 0.000 0.422 127 T N 0.792 115.360 114.554 0.022 0.000 2.685 127 T HA -0.208 4.142 4.350 0.000 0.000 0.268 127 T C 1.720 176.432 174.700 0.021 0.000 1.034 127 T CA 1.260 63.375 62.100 0.025 0.000 1.149 127 T CB -0.423 68.479 68.868 0.057 0.000 0.860 127 T HN 0.299 nan 8.240 nan 0.000 0.449 128 Y N 1.995 122.238 120.300 -0.094 0.000 2.133 128 Y HA -0.094 4.456 4.550 0.000 0.000 0.287 128 Y C 2.498 178.296 175.900 -0.169 0.000 1.134 128 Y CA 1.238 59.272 58.100 -0.110 0.000 1.133 128 Y CB -0.217 38.185 38.460 -0.096 0.000 0.987 128 Y HN 0.049 nan 8.280 nan 0.000 0.502 129 R N 0.103 120.451 120.500 -0.253 0.000 2.096 129 R HA -0.259 4.081 4.340 0.000 0.000 0.240 129 R C 2.218 178.381 176.300 -0.228 0.000 1.139 129 R CA 1.541 57.458 56.100 -0.304 0.000 0.952 129 R CB -0.911 29.199 30.300 -0.316 0.000 0.854 129 R HN 0.434 nan 8.270 nan 0.000 0.436 130 N N 0.662 119.266 118.700 -0.160 0.000 2.137 130 N HA -0.207 4.533 4.740 0.000 0.000 0.190 130 N C 1.632 177.063 175.510 -0.132 0.000 1.017 130 N CA 1.501 54.484 53.050 -0.112 0.000 0.859 130 N CB 0.125 38.570 38.487 -0.070 0.000 1.002 130 N HN 0.277 nan 8.380 nan 0.000 0.428 131 Q N 0.474 120.163 119.800 -0.184 0.000 2.046 131 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 131 Q C 2.181 178.048 176.000 -0.223 0.000 0.975 131 Q CA 0.532 56.220 55.803 -0.191 0.000 0.836 131 Q CB -0.373 28.228 28.738 -0.228 0.000 0.896 131 Q HN 0.429 nan 8.270 nan 0.000 0.428 132 I N 0.727 121.097 120.570 -0.332 0.000 2.286 132 I HA -0.238 3.932 4.170 0.000 0.000 0.248 132 I C 2.430 178.460 176.117 -0.146 0.000 1.115 132 I CA 1.107 62.249 61.300 -0.263 0.000 1.392 132 I CB -0.813 37.002 38.000 -0.308 0.000 1.065 132 I HN 0.249 nan 8.210 nan 0.000 0.418 133 R N 1.310 121.731 120.500 -0.132 0.000 2.070 133 R HA -0.200 4.140 4.340 0.000 0.000 0.232 133 R C 2.316 178.581 176.300 -0.059 0.000 1.138 133 R CA 1.724 57.777 56.100 -0.079 0.000 0.936 133 R CB -0.073 30.184 30.300 -0.070 0.000 0.839 133 R HN 0.247 nan 8.270 nan 0.000 0.429 134 K N 0.138 120.500 120.400 -0.062 0.000 2.089 134 K HA -0.193 4.127 4.320 0.000 0.000 0.210 134 K C 2.057 178.639 176.600 -0.031 0.000 1.048 134 K CA 1.773 58.035 56.287 -0.040 0.000 0.926 134 K CB -0.105 32.369 32.500 -0.044 0.000 0.714 134 K HN 0.223 nan 8.250 nan 0.000 0.448 135 E N 0.486 120.657 120.200 -0.049 0.000 2.077 135 E HA -0.151 4.199 4.350 0.000 0.000 0.193 135 E C 2.007 178.600 176.600 -0.013 0.000 0.989 135 E CA 1.279 57.660 56.400 -0.031 0.000 0.800 135 E CB -0.094 29.575 29.700 -0.051 0.000 0.746 135 E HN 0.412 nan 8.360 nan 0.000 0.452 136 M N 0.201 119.787 119.600 -0.023 0.000 2.156 136 M HA -0.067 4.414 4.480 0.000 0.000 0.264 136 M C 2.542 178.845 176.300 0.006 0.000 1.067 136 M CA 1.013 56.307 55.300 -0.009 0.000 1.131 136 M CB -0.424 32.164 32.600 -0.019 0.000 1.368 136 M HN 0.127 nan 8.290 nan 0.000 0.416 137 I N -1.290 119.283 120.570 0.004 0.000 2.315 137 I HA -0.213 3.957 4.170 0.000 0.000 0.248 137 I C 2.074 178.213 176.117 0.037 0.000 1.117 137 I CA 1.449 62.759 61.300 0.017 0.000 1.404 137 I CB -0.446 37.562 38.000 0.013 0.000 1.071 137 I HN 0.159 nan 8.210 nan 0.000 0.419 138 I N 0.964 121.557 120.570 0.039 0.000 2.179 138 I HA -0.273 3.897 4.170 0.000 0.000 0.242 138 I C 2.871 179.040 176.117 0.086 0.000 1.088 138 I CA 1.713 63.053 61.300 0.067 0.000 1.357 138 I CB -0.413 37.620 38.000 0.054 0.000 1.051 138 I HN 0.364 nan 8.210 nan 0.000 0.409 139 S N 0.080 115.818 115.700 0.063 0.000 2.368 139 S HA -0.234 4.236 4.470 0.000 0.000 0.225 139 S C 1.953 176.591 174.600 0.064 0.000 1.030 139 S CA 1.594 59.836 58.200 0.070 0.000 0.999 139 S CB -0.155 63.073 63.200 0.046 0.000 0.844 139 S HN 0.382 nan 8.310 nan 0.000 0.459 140 E N -0.062 120.164 120.200 0.043 0.000 2.017 140 E HA -0.122 4.228 4.350 0.000 0.000 0.193 140 E C 2.084 178.698 176.600 0.024 0.000 0.997 140 E CA 1.572 57.989 56.400 0.029 0.000 0.804 140 E CB -0.193 29.518 29.700 0.019 0.000 0.757 140 E HN 0.335 nan 8.360 nan 0.000 0.448 141 V N 1.219 121.159 119.914 0.043 0.000 2.250 141 V HA -0.358 3.762 4.120 0.000 0.000 0.250 141 V C 2.558 178.645 176.094 -0.012 0.000 1.060 141 V CA 2.448 64.777 62.300 0.049 0.000 1.030 141 V CB -0.655 31.241 31.823 0.123 0.000 0.643 141 V HN 0.316 nan 8.190 nan 0.000 0.445 142 R N 0.134 120.677 120.500 0.071 0.000 2.096 142 R HA -0.216 4.125 4.340 0.000 0.000 0.240 142 R C 2.249 178.424 176.300 -0.208 0.000 1.139 142 R CA 2.252 58.337 56.100 -0.025 0.000 0.952 142 R CB -0.353 30.093 30.300 0.244 0.000 0.854 142 R HN 0.599 nan 8.270 nan 0.000 0.436 143 N N 0.569 119.273 118.700 0.006 0.000 2.084 143 N HA -0.190 4.550 4.740 0.000 0.000 0.190 143 N C 1.502 177.001 175.510 -0.019 0.000 1.030 143 N CA 1.645 54.767 53.050 0.120 0.000 0.849 143 N CB -0.727 37.841 38.487 0.135 0.000 1.012 143 N HN 0.309 nan 8.380 nan 0.000 0.423 144 N N 1.103 119.758 118.700 -0.075 0.000 2.043 144 N HA -0.151 4.589 4.740 0.000 0.000 0.193 144 N C 1.411 176.792 175.510 -0.215 0.000 1.037 144 N CA 1.213 54.203 53.050 -0.099 0.000 0.851 144 N CB 0.026 38.472 38.487 -0.068 0.000 1.027 144 N HN 0.100 nan 8.380 nan 0.000 0.422 145 E N -0.025 119.944 120.200 -0.384 0.000 2.085 145 E HA -0.123 4.227 4.350 0.000 0.000 0.194 145 E C 2.142 178.294 176.600 -0.747 0.000 0.994 145 E CA 0.726 56.759 56.400 -0.612 0.000 0.801 145 E CB -0.626 28.457 29.700 -1.029 0.000 0.743 145 E HN 0.250 nan 8.360 nan 0.000 0.453 146 V N 1.383 120.803 119.914 -0.824 0.000 2.237 146 V HA -0.273 3.847 4.120 0.000 0.000 0.245 146 V C 2.438 178.288 176.094 -0.406 0.000 1.046 146 V CA 2.017 63.891 62.300 -0.710 0.000 1.007 146 V CB -0.511 30.758 31.823 -0.925 0.000 0.638 146 V HN 0.206 nan 8.190 nan 0.000 0.445 147 R N -0.295 120.091 120.500 -0.190 0.000 2.113 147 R HA -0.213 4.128 4.340 0.000 0.000 0.244 147 R C 2.523 178.774 176.300 -0.081 0.000 1.142 147 R CA 1.708 57.792 56.100 -0.027 0.000 0.953 147 R CB -0.519 29.819 30.300 0.064 0.000 0.860 147 R HN 0.389 nan 8.270 nan 0.000 0.438 148 R N 0.730 121.158 120.500 -0.120 0.000 2.113 148 R HA -0.152 4.188 4.340 0.000 0.000 0.244 148 R C 1.971 178.215 176.300 -0.094 0.000 1.142 148 R CA 1.554 57.595 56.100 -0.099 0.000 0.953 148 R CB -0.483 29.748 30.300 -0.114 0.000 0.860 148 R HN 0.365 nan 8.270 nan 0.000 0.438 149 R N 0.428 120.844 120.500 -0.139 0.000 2.328 149 R HA 0.182 4.522 4.340 0.000 0.000 0.200 149 R C 0.575 176.828 176.300 -0.078 0.000 0.983 149 R CA 0.056 56.097 56.100 -0.098 0.000 1.062 149 R CB -0.064 30.173 30.300 -0.104 0.000 0.956 149 R HN 0.199 nan 8.270 nan 0.000 0.479 150 I N 1.193 121.719 120.570 -0.075 0.000 2.496 150 I HA -0.005 4.165 4.170 0.000 0.000 0.285 150 I C 0.513 176.617 176.117 -0.022 0.000 1.080 150 I CA 0.543 61.817 61.300 -0.043 0.000 1.404 150 I CB 1.279 39.271 38.000 -0.013 0.000 1.403 150 I HN -0.143 nan 8.210 nan 0.000 0.539 151 T N 7.277 121.822 114.554 -0.016 0.000 2.885 151 T HA 0.612 4.962 4.350 0.000 0.000 0.285 151 T C -0.354 174.344 174.700 -0.003 0.000 1.019 151 T CA -0.508 61.587 62.100 -0.009 0.000 1.010 151 T CB 0.961 69.824 68.868 -0.010 0.000 1.022 151 T HN 0.280 nan 8.240 nan 0.000 0.466 152 I N 4.984 125.553 120.570 -0.001 0.000 2.390 152 I HA 0.331 4.502 4.170 0.000 0.000 0.283 152 I C 0.068 176.186 176.117 0.000 0.000 1.016 152 I CA -0.697 60.605 61.300 0.003 0.000 1.151 152 I CB 1.195 39.197 38.000 0.003 0.000 1.293 152 I HN 0.403 nan 8.210 nan 0.000 0.458 153 L N 7.372 128.596 121.223 0.001 0.000 2.483 153 L HA 0.143 4.484 4.340 0.000 0.000 0.276 153 L C -1.975 174.896 176.870 0.001 0.000 1.213 153 L CA -1.431 53.409 54.840 -0.000 0.000 0.843 153 L CB -0.105 41.953 42.059 -0.001 0.000 1.107 153 L HN 0.241 nan 8.230 nan 0.000 0.487 154 P HA -0.050 nan 4.420 nan 0.000 0.261 154 P C -0.218 177.083 177.300 0.001 0.000 1.183 154 P CA 0.370 63.469 63.100 -0.001 0.000 0.761 154 P CB 0.459 32.158 31.700 -0.002 0.000 0.785 155 Q N 0.967 120.768 119.800 0.002 0.000 2.324 155 Q HA -0.294 4.046 4.340 0.000 0.000 0.200 155 Q C 1.368 177.376 176.000 0.013 0.000 0.645 155 Q CA 1.855 57.661 55.803 0.006 0.000 1.377 155 Q CB -1.808 26.933 28.738 0.005 0.000 1.486 155 Q HN 0.728 nan 8.270 nan 0.000 0.796 156 E N 0.461 120.669 120.200 0.014 0.000 2.049 156 E HA -0.173 4.177 4.350 0.000 0.000 0.198 156 E C 1.722 178.348 176.600 0.044 0.000 1.007 156 E CA 2.145 58.559 56.400 0.022 0.000 0.809 156 E CB 0.012 29.723 29.700 0.018 0.000 0.749 156 E HN 0.296 nan 8.360 nan 0.000 0.450 157 V N 0.779 120.721 119.914 0.047 0.000 2.307 157 V HA -0.221 3.899 4.120 0.000 0.000 0.245 157 V C 2.101 178.257 176.094 0.102 0.000 1.045 157 V CA 2.237 64.589 62.300 0.088 0.000 1.024 157 V CB -0.589 31.250 31.823 0.026 0.000 0.651 157 V HN 0.267 nan 8.190 nan 0.000 0.449 158 E N 0.153 120.381 120.200 0.047 0.000 2.058 158 E HA -0.205 4.145 4.350 0.000 0.000 0.194 158 E C 2.411 179.046 176.600 0.058 0.000 0.997 158 E CA 1.605 58.032 56.400 0.045 0.000 0.801 158 E CB -0.607 29.103 29.700 0.017 0.000 0.746 158 E HN 0.420 nan 8.360 nan 0.000 0.450 159 S N -0.187 115.539 115.700 0.043 0.000 2.402 159 S HA -0.158 4.312 4.470 0.000 0.000 0.233 159 S C 1.725 176.349 174.600 0.040 0.000 1.030 159 S CA 1.027 59.246 58.200 0.033 0.000 1.003 159 S CB -0.211 63.002 63.200 0.022 0.000 0.813 159 S HN 0.220 nan 8.310 nan 0.000 0.477 160 L N 1.808 123.070 121.223 0.064 0.000 2.023 160 L HA 0.237 4.577 4.340 0.000 0.000 0.205 160 L C 2.389 179.291 176.870 0.053 0.000 1.073 160 L CA 2.155 57.024 54.840 0.048 0.000 0.745 160 L CB -1.380 40.719 42.059 0.067 0.000 0.900 160 L HN 0.228 nan 8.230 nan 0.000 0.435 161 A N -0.957 121.955 122.820 0.153 0.000 2.093 161 A HA -0.307 4.013 4.320 0.000 0.000 0.222 161 A C 2.218 179.847 177.584 0.075 0.000 1.162 161 A CA 1.987 54.129 52.037 0.174 0.000 0.655 161 A CB -0.669 18.483 19.000 0.255 0.000 0.805 161 A HN 0.674 nan 8.150 nan 0.000 0.461 162 Q N -0.082 119.748 119.800 0.050 0.000 2.062 162 Q HA -0.018 4.322 4.340 0.000 0.000 0.196 162 Q C 1.022 177.029 176.000 0.010 0.000 0.967 162 Q CA 0.783 56.602 55.803 0.027 0.000 0.832 162 Q CB -0.227 28.524 28.738 0.022 0.000 0.899 162 Q HN 0.755 nan 8.270 nan 0.000 0.442 163 Q N 0.147 119.949 119.800 0.002 0.000 2.427 163 Q HA 0.051 4.391 4.340 0.000 0.000 0.310 163 Q C -0.004 175.985 176.000 -0.017 0.000 1.167 163 Q CA 0.494 56.291 55.803 -0.011 0.000 0.991 163 Q CB 0.414 29.140 28.738 -0.020 0.000 1.287 163 Q HN 0.306 nan 8.270 nan 0.000 0.443 173 E N 2.348 122.611 120.200 0.105 0.000 2.459 173 E HA 0.321 4.671 4.350 0.000 0.000 0.264 173 E C -0.100 176.699 176.600 0.332 0.000 1.055 173 E CA -0.024 56.495 56.400 0.198 0.000 0.957 173 E CB 0.919 30.723 29.700 0.173 0.000 0.952 173 E HN 0.659 nan 8.360 nan 0.000 0.448 174 L N 2.037 123.454 121.223 0.323 0.000 2.431 174 L HA 0.332 4.672 4.340 0.000 0.000 0.266 174 L C -0.189 176.597 176.870 -0.140 0.000 0.978 174 L CA -0.570 54.351 54.840 0.134 0.000 0.822 174 L CB 2.115 44.186 42.059 0.021 0.000 1.310 174 L HN 0.457 nan 8.230 nan 0.000 0.409 175 N N 3.952 122.254 118.700 -0.664 0.000 2.417 175 N HA 0.778 5.518 4.740 0.000 0.000 0.274 175 N C -1.469 173.739 175.510 -0.504 0.000 0.987 175 N CA -0.610 51.889 53.050 -0.919 0.000 0.912 175 N CB 1.182 38.545 38.487 -1.873 0.000 1.177 175 N HN 0.521 nan 8.380 nan 0.000 0.490 176 L N -0.084 120.942 121.223 -0.328 0.000 2.466 176 L HA 0.685 5.025 4.340 0.000 0.000 0.258 176 L C -1.002 175.793 176.870 -0.125 0.000 0.973 176 L CA -0.945 53.756 54.840 -0.232 0.000 0.826 176 L CB 1.865 43.803 42.059 -0.201 0.000 1.372 176 L HN 0.302 nan 8.230 nan 0.000 0.409 177 S N -0.356 115.291 115.700 -0.088 0.000 2.617 177 S HA 0.607 5.077 4.470 0.000 0.000 0.283 177 S C -1.073 173.699 174.600 0.285 0.000 1.189 177 S CA -0.312 57.958 58.200 0.117 0.000 1.036 177 S CB 0.885 64.228 63.200 0.238 0.000 1.014 177 S HN 0.789 nan 8.310 nan 0.000 0.522 178 H N 0.957 120.166 119.070 0.232 0.000 2.637 178 H HA 0.684 5.240 4.556 0.000 0.000 0.363 178 H C -1.334 174.113 175.328 0.199 0.000 1.131 178 H CA -0.770 55.411 56.048 0.221 0.000 1.183 178 H CB 0.610 30.451 29.762 0.132 0.000 1.637 178 H HN 0.495 nan 8.280 nan 0.000 0.531 179 I N 5.239 125.667 120.570 -0.236 0.000 2.534 179 I HA 0.230 4.400 4.170 0.000 0.000 0.288 179 I C -1.341 174.528 176.117 -0.414 0.000 1.077 179 I CA -1.007 60.072 61.300 -0.368 0.000 1.051 179 I CB 2.144 39.978 38.000 -0.276 0.000 1.234 179 I HN 0.420 nan 8.210 nan 0.000 0.425 180 L N 7.766 128.767 121.223 -0.370 0.000 2.333 180 L HA 0.595 4.935 4.340 0.000 0.000 0.280 180 L C -1.159 175.657 176.870 -0.091 0.000 1.004 180 L CA -0.281 54.440 54.840 -0.198 0.000 0.820 180 L CB 1.335 43.321 42.059 -0.122 0.000 1.247 180 L HN 0.330 nan 8.230 nan 0.000 0.416 181 I N 7.452 127.998 120.570 -0.040 0.000 2.330 181 I HA 0.343 4.513 4.170 0.000 0.000 0.286 181 I C -2.066 174.073 176.117 0.036 0.000 1.025 181 I CA -2.203 59.111 61.300 0.023 0.000 1.197 181 I CB 0.807 38.842 38.000 0.059 0.000 1.358 181 I HN 0.496 nan 8.210 nan 0.000 0.467 182 P HA 0.183 nan 4.420 nan 0.000 0.268 182 P C -0.829 176.491 177.300 0.034 0.000 1.208 182 P CA -0.036 63.071 63.100 0.012 0.000 0.777 182 P CB 1.722 33.429 31.700 0.012 0.000 0.875 183 L N 2.513 123.744 121.223 0.012 0.000 2.565 183 L HA 0.333 4.673 4.340 0.000 0.000 0.261 183 L C -2.465 174.406 176.870 0.001 0.000 0.932 183 L CA -2.239 52.611 54.840 0.016 0.000 0.878 183 L CB 3.003 45.065 42.059 0.005 0.000 1.333 183 L HN 0.248 nan 8.230 nan 0.000 0.409 184 P HA 0.025 nan 4.420 nan 0.000 0.270 184 P C 0.331 177.631 177.300 -0.002 0.000 1.223 184 P CA -0.135 62.966 63.100 0.001 0.000 0.785 184 P CB 0.557 32.259 31.700 0.004 0.000 0.923 185 E N 2.156 122.356 120.200 -0.000 0.000 2.086 185 E HA -0.231 4.119 4.350 0.000 0.000 0.200 185 E C -0.190 176.408 176.600 -0.003 0.000 1.012 185 E CA 1.731 58.131 56.400 -0.000 0.000 0.812 185 E CB -0.893 28.809 29.700 0.005 0.000 0.743 185 E HN 0.420 nan 8.360 nan 0.000 0.453 186 N N 2.510 121.211 118.700 0.001 0.000 2.851 186 N HA 0.300 5.040 4.740 0.000 0.000 0.248 186 N C -2.380 173.133 175.510 0.005 0.000 1.221 186 N CA -0.963 52.088 53.050 0.002 0.000 0.847 186 N CB 1.889 40.378 38.487 0.003 0.000 1.150 186 N HN 0.255 nan 8.380 nan 0.000 0.507 187 P HA 0.248 nan 4.420 nan 0.000 0.281 187 P C -0.005 177.307 177.300 0.019 0.000 1.281 187 P CA -0.156 62.953 63.100 0.016 0.000 0.811 187 P CB 0.992 32.705 31.700 0.022 0.000 1.154 188 T N -3.588 110.979 114.554 0.023 0.000 2.944 188 T HA 0.246 4.596 4.350 0.000 0.000 0.284 188 T C 1.361 176.080 174.700 0.031 0.000 1.010 188 T CA -0.457 61.657 62.100 0.023 0.000 1.025 188 T CB 0.326 69.205 68.868 0.018 0.000 1.079 188 T HN 0.242 nan 8.240 nan 0.000 0.516 189 S N 0.966 116.683 115.700 0.028 0.000 2.372 189 S HA -0.181 4.289 4.470 0.000 0.000 0.227 189 S C 1.678 176.299 174.600 0.034 0.000 1.044 189 S CA 1.695 59.915 58.200 0.034 0.000 1.050 189 S CB -0.635 62.580 63.200 0.025 0.000 0.901 189 S HN 0.797 nan 8.310 nan 0.000 0.447 190 D N 1.067 121.482 120.400 0.025 0.000 2.092 190 D HA -0.146 4.494 4.640 0.000 0.000 0.193 190 D C 2.209 178.525 176.300 0.027 0.000 0.994 190 D CA 1.218 55.230 54.000 0.020 0.000 0.828 190 D CB -0.355 40.453 40.800 0.013 0.000 0.963 190 D HN 0.496 nan 8.370 nan 0.000 0.450 191 Q N 0.322 120.142 119.800 0.034 0.000 2.061 191 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 191 Q C 2.505 178.553 176.000 0.079 0.000 0.984 191 Q CA 0.996 56.826 55.803 0.045 0.000 0.846 191 Q CB -0.004 28.758 28.738 0.040 0.000 0.902 191 Q HN 0.141 nan 8.270 nan 0.000 0.421 192 V N 1.250 121.223 119.914 0.098 0.000 2.490 192 V HA -0.276 3.844 4.120 0.000 0.000 0.250 192 V C 1.565 177.756 176.094 0.162 0.000 1.061 192 V CA 1.941 64.348 62.300 0.179 0.000 1.064 192 V CB -0.687 31.226 31.823 0.150 0.000 0.670 192 V HN 0.402 nan 8.190 nan 0.000 0.461 193 N N -0.440 118.302 118.700 0.071 0.000 2.135 193 N HA -0.153 4.587 4.740 0.000 0.000 0.186 193 N C 2.013 177.504 175.510 -0.032 0.000 1.027 193 N CA 0.793 53.851 53.050 0.013 0.000 0.849 193 N CB -0.079 38.412 38.487 0.006 0.000 1.002 193 N HN 0.338 nan 8.380 nan 0.000 0.425 194 E N 1.584 121.778 120.200 -0.010 0.000 2.058 194 E HA -0.163 4.187 4.350 0.000 0.000 0.194 194 E C 1.889 178.457 176.600 -0.053 0.000 0.997 194 E CA 1.086 57.469 56.400 -0.028 0.000 0.801 194 E CB -0.242 29.455 29.700 -0.005 0.000 0.746 194 E HN 0.326 nan 8.360 nan 0.000 0.450 195 A N 1.002 123.820 122.820 -0.004 0.000 1.858 195 A HA -0.230 4.090 4.320 0.000 0.000 0.216 195 A C 2.212 179.597 177.584 -0.332 0.000 1.190 195 A CA 2.011 54.051 52.037 0.005 0.000 0.617 195 A CB -0.724 18.445 19.000 0.281 0.000 0.827 195 A HN 0.391 nan 8.150 nan 0.000 0.443 196 E N -0.377 119.484 120.200 -0.566 0.000 2.085 196 E HA -0.196 4.154 4.350 0.000 0.000 0.194 196 E C 2.187 178.468 176.600 -0.532 0.000 0.994 196 E CA 1.515 57.272 56.400 -1.071 0.000 0.801 196 E CB -0.204 29.140 29.700 -0.594 0.000 0.743 196 E HN 0.566 nan 8.360 nan 0.000 0.453 197 S N -0.104 115.423 115.700 -0.289 0.000 2.348 197 S HA -0.275 4.195 4.470 0.000 0.000 0.221 197 S C 2.130 176.616 174.600 -0.190 0.000 1.033 197 S CA 1.740 59.826 58.200 -0.190 0.000 1.010 197 S CB -0.366 62.762 63.200 -0.120 0.000 0.891 197 S HN 0.462 nan 8.310 nan 0.000 0.442 198 Q N 0.204 119.896 119.800 -0.180 0.000 2.096 198 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 198 Q C 2.186 178.061 176.000 -0.208 0.000 0.982 198 Q CA 1.656 57.356 55.803 -0.172 0.000 0.850 198 Q CB -0.523 28.137 28.738 -0.130 0.000 0.901 198 Q HN 0.688 nan 8.270 nan 0.000 0.422 199 A N 1.008 123.683 122.820 -0.241 0.000 1.858 199 A HA -0.205 4.115 4.320 0.000 0.000 0.216 199 A C 2.066 179.546 177.584 -0.173 0.000 1.190 199 A CA 1.529 53.441 52.037 -0.209 0.000 0.617 199 A CB -0.574 18.266 19.000 -0.267 0.000 0.827 199 A HN 0.387 nan 8.150 nan 0.000 0.443 200 R N -0.560 119.820 120.500 -0.200 0.000 2.096 200 R HA -0.188 4.152 4.340 0.000 0.000 0.240 200 R C 2.472 178.710 176.300 -0.104 0.000 1.139 200 R CA 1.430 57.451 56.100 -0.131 0.000 0.952 200 R CB -0.604 29.617 30.300 -0.132 0.000 0.854 200 R HN 0.529 nan 8.270 nan 0.000 0.436 201 A N 1.061 123.806 122.820 -0.125 0.000 1.948 201 A HA -0.176 4.144 4.320 0.000 0.000 0.220 201 A C 2.144 179.657 177.584 -0.118 0.000 1.177 201 A CA 1.421 53.390 52.037 -0.113 0.000 0.636 201 A CB -0.514 18.409 19.000 -0.128 0.000 0.815 201 A HN 0.237 nan 8.150 nan 0.000 0.449 202 I N -0.817 119.660 120.570 -0.154 0.000 2.286 202 I HA -0.157 4.013 4.170 0.000 0.000 0.245 202 I C 2.232 178.317 176.117 -0.053 0.000 1.104 202 I CA 0.812 62.019 61.300 -0.155 0.000 1.397 202 I CB -0.247 37.614 38.000 -0.233 0.000 1.072 202 I HN 0.133 nan 8.210 nan 0.000 0.417 203 V N 0.573 120.473 119.914 -0.023 0.000 2.490 203 V HA -0.289 3.831 4.120 0.000 0.000 0.250 203 V C 2.171 178.279 176.094 0.023 0.000 1.061 203 V CA 1.763 64.085 62.300 0.038 0.000 1.064 203 V CB -0.618 31.224 31.823 0.031 0.000 0.670 203 V HN 0.470 nan 8.190 nan 0.000 0.461 204 D N -0.090 120.304 120.400 -0.010 0.000 2.081 204 D HA -0.199 4.441 4.640 0.000 0.000 0.194 204 D C 2.244 178.545 176.300 0.002 0.000 0.986 204 D CA 1.685 55.679 54.000 -0.009 0.000 0.837 204 D CB -0.024 40.760 40.800 -0.027 0.000 0.985 204 D HN 0.525 nan 8.370 nan 0.000 0.448 205 Q N 0.388 120.183 119.800 -0.009 0.000 2.217 205 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 205 Q C 2.155 178.178 176.000 0.038 0.000 0.988 205 Q CA 1.504 57.308 55.803 0.003 0.000 0.878 205 Q CB -0.170 28.558 28.738 -0.016 0.000 0.909 205 Q HN 0.262 nan 8.270 nan 0.000 0.424 206 A N 1.396 124.256 122.820 0.067 0.000 1.902 206 A HA -0.190 4.130 4.320 0.000 0.000 0.217 206 A C 1.993 179.630 177.584 0.088 0.000 1.181 206 A CA 1.408 53.534 52.037 0.149 0.000 0.623 206 A CB -0.324 18.828 19.000 0.255 0.000 0.818 206 A HN 0.226 nan 8.150 nan 0.000 0.443 207 R N -0.393 120.137 120.500 0.051 0.000 2.193 207 R HA 0.046 4.386 4.340 0.000 0.000 0.213 207 R C 0.546 176.856 176.300 0.018 0.000 1.055 207 R CA 0.717 56.832 56.100 0.025 0.000 0.995 207 R CB -0.112 30.197 30.300 0.015 0.000 0.893 207 R HN 0.411 nan 8.270 nan 0.000 0.459 208 N N 0.286 118.997 118.700 0.019 0.000 2.362 208 N HA 0.023 4.763 4.740 0.000 0.000 0.204 208 N C 0.651 176.172 175.510 0.018 0.000 1.166 208 N CA 0.839 53.897 53.050 0.013 0.000 0.831 208 N CB 1.133 39.625 38.487 0.008 0.000 1.008 208 N HN 0.400 nan 8.380 nan 0.000 0.472 209 G N -0.023 108.793 108.800 0.026 0.000 2.159 209 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 209 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 209 G C 0.412 175.337 174.900 0.042 0.000 0.977 209 G CA 0.215 45.333 45.100 0.030 0.000 0.652 209 G HN 0.615 nan 8.290 nan 0.000 0.531 210 A N -0.023 122.826 122.820 0.049 0.000 2.492 210 A HA 0.417 4.737 4.320 0.000 0.000 0.236 210 A C 0.648 178.279 177.584 0.078 0.000 1.078 210 A CA 0.616 52.683 52.037 0.051 0.000 0.773 210 A CB 0.216 19.240 19.000 0.040 0.000 1.023 210 A HN 0.479 nan 8.150 nan 0.000 0.504 211 D N 0.804 121.243 120.400 0.065 0.000 2.346 211 D HA 0.026 4.666 4.640 0.000 0.000 0.260 211 D C 0.536 176.905 176.300 0.115 0.000 1.252 211 D CA 0.086 54.136 54.000 0.083 0.000 0.895 211 D CB 0.129 40.959 40.800 0.050 0.000 1.097 211 D HN 0.463 nan 8.370 nan 0.000 0.489 212 F N 3.576 123.526 119.950 0.001 0.000 2.171 212 F HA -0.015 4.512 4.527 0.000 0.000 0.300 212 F C 2.245 178.049 175.800 0.006 0.000 1.090 212 F CA 1.760 59.761 58.000 0.002 0.000 1.293 212 F CB -0.002 38.992 39.000 -0.010 0.000 1.013 212 F HN 0.511 nan 8.300 nan 0.000 0.486 213 G N -0.412 108.487 108.800 0.166 0.000 2.422 213 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 213 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 213 G C 1.715 176.610 174.900 -0.008 0.000 1.140 213 G CA 0.785 45.929 45.100 0.073 0.000 0.775 213 G HN 0.346 nan 8.290 nan 0.000 0.545 214 K N -0.067 120.329 120.400 -0.006 0.000 2.031 214 K HA 0.114 4.434 4.320 0.000 0.000 0.205 214 K C 2.487 179.054 176.600 -0.056 0.000 1.049 214 K CA 0.544 56.817 56.287 -0.023 0.000 0.939 214 K CB -0.240 32.259 32.500 -0.003 0.000 0.717 214 K HN 0.308 nan 8.250 nan 0.000 0.438 215 L N 0.638 121.816 121.223 -0.076 0.000 2.042 215 L HA -0.190 4.150 4.340 0.000 0.000 0.210 215 L C 2.640 179.448 176.870 -0.104 0.000 1.076 215 L CA 1.303 56.109 54.840 -0.056 0.000 0.749 215 L CB -0.608 41.331 42.059 -0.200 0.000 0.893 215 L HN 0.283 nan 8.230 nan 0.000 0.432 216 A N 0.576 123.252 122.820 -0.241 0.000 1.865 216 A HA -0.199 4.121 4.320 0.000 0.000 0.217 216 A C 2.193 179.707 177.584 -0.117 0.000 1.191 216 A CA 1.753 53.666 52.037 -0.205 0.000 0.623 216 A CB -0.764 18.136 19.000 -0.167 0.000 0.826 216 A HN 0.376 nan 8.150 nan 0.000 0.444 217 I N -0.396 120.117 120.570 -0.094 0.000 2.454 217 I HA -0.246 3.924 4.170 0.000 0.000 0.254 217 I C 2.729 178.768 176.117 -0.129 0.000 1.156 217 I CA 0.981 62.230 61.300 -0.084 0.000 1.433 217 I CB -0.243 37.721 38.000 -0.060 0.000 1.082 217 I HN 0.377 nan 8.210 nan 0.000 0.432 218 A N -0.109 122.594 122.820 -0.195 0.000 1.975 218 A HA -0.086 4.234 4.320 0.000 0.000 0.215 218 A C 1.719 178.924 177.584 -0.631 0.000 1.170 218 A CA 1.226 53.020 52.037 -0.404 0.000 0.656 218 A CB -0.451 18.248 19.000 -0.502 0.000 0.821 218 A HN 0.496 nan 8.150 nan 0.000 0.449 219 H N -2.113 116.909 119.070 -0.080 0.000 3.400 219 H HA 0.270 4.826 4.556 0.000 0.000 0.251 219 H C 0.893 176.171 175.328 -0.084 0.000 1.040 219 H CA 0.264 56.269 56.048 -0.071 0.000 1.175 219 H CB 0.073 29.779 29.762 -0.094 0.000 1.487 219 H HN 0.307 nan 8.280 nan 0.000 0.505 220 S N 0.581 116.266 115.700 -0.024 0.000 2.558 220 S HA 0.283 4.753 4.470 0.000 0.000 0.288 220 S C 1.248 175.816 174.600 -0.053 0.000 1.318 220 S CA 0.323 58.476 58.200 -0.079 0.000 1.056 220 S CB 0.570 63.691 63.200 -0.131 0.000 0.853 220 S HN 0.501 nan 8.310 nan 0.000 0.505 221 A N 3.175 125.965 122.820 -0.051 0.000 2.431 221 A HA 0.245 4.565 4.320 0.000 0.000 0.239 221 A C 0.460 178.038 177.584 -0.009 0.000 1.230 221 A CA -0.117 51.904 52.037 -0.027 0.000 0.928 221 A CB -0.181 18.811 19.000 -0.012 0.000 1.006 221 A HN 0.888 nan 8.150 nan 0.000 0.520 222 D N -0.951 119.444 120.400 -0.009 0.000 2.393 222 D HA 0.001 4.641 4.640 0.000 0.000 0.246 222 D C 0.740 177.072 176.300 0.053 0.000 1.275 222 D CA -0.307 53.728 54.000 0.058 0.000 0.979 222 D CB 0.437 41.303 40.800 0.110 0.000 1.101 222 D HN -0.009 nan 8.370 nan 0.000 0.505 223 Q N -1.059 118.795 119.800 0.089 0.000 2.167 223 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 223 Q C 1.663 177.699 176.000 0.061 0.000 0.970 223 Q CA 1.172 57.020 55.803 0.074 0.000 0.855 223 Q CB -0.061 28.738 28.738 0.101 0.000 0.911 223 Q HN 0.527 nan 8.270 nan 0.000 0.438 224 Q N -0.496 119.352 119.800 0.079 0.000 2.482 224 Q HA 0.099 4.439 4.340 0.000 0.000 0.209 224 Q C 1.736 177.758 176.000 0.037 0.000 0.961 224 Q CA 0.593 56.437 55.803 0.068 0.000 0.945 224 Q CB -0.181 28.617 28.738 0.101 0.000 1.012 224 Q HN 0.280 nan 8.270 nan 0.000 0.515 225 A N 1.480 124.307 122.820 0.012 0.000 1.870 225 A HA -0.215 4.105 4.320 0.000 0.000 0.219 225 A C 2.004 179.576 177.584 -0.019 0.000 1.224 225 A CA 1.518 53.542 52.037 -0.021 0.000 0.650 225 A CB -0.991 17.985 19.000 -0.041 0.000 0.836 225 A HN 0.410 nan 8.150 nan 0.000 0.454 226 L N -0.150 121.062 121.223 -0.017 0.000 2.551 226 L HA -0.115 4.225 4.340 0.000 0.000 0.230 226 L C 1.292 178.161 176.870 -0.001 0.000 1.163 226 L CA 0.690 55.520 54.840 -0.016 0.000 0.826 226 L CB -0.483 41.566 42.059 -0.017 0.000 0.943 226 L HN 0.464 nan 8.230 nan 0.000 0.452 227 N N -0.035 118.672 118.700 0.011 0.000 2.610 227 N HA 0.098 4.838 4.740 0.000 0.000 0.309 227 N C 1.022 176.551 175.510 0.031 0.000 1.536 227 N CA 0.666 53.730 53.050 0.023 0.000 0.954 227 N CB 0.668 39.175 38.487 0.033 0.000 1.310 227 N HN 0.239 nan 8.380 nan 0.000 0.502 228 G N 0.348 109.161 108.800 0.021 0.000 2.205 228 G HA2 -0.335 3.625 3.960 0.000 0.000 0.269 228 G HA3 -0.335 3.625 3.960 0.000 0.000 0.269 228 G C 0.867 175.804 174.900 0.062 0.000 0.977 228 G CA 0.480 45.602 45.100 0.037 0.000 0.652 228 G HN 1.106 nan 8.290 nan 0.000 0.539 229 G N -1.165 107.667 108.800 0.053 0.000 2.176 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 229 G C 0.151 175.131 174.900 0.133 0.000 1.024 229 G CA 0.964 46.114 45.100 0.084 0.000 0.755 229 G HN 1.165 nan 8.290 nan 0.000 0.507 230 Q N -0.949 118.906 119.800 0.091 0.000 2.304 230 Q HA 0.592 4.932 4.340 0.000 0.000 0.260 230 Q C 1.520 177.557 176.000 0.061 0.000 0.965 230 Q CA 0.083 55.924 55.803 0.063 0.000 0.898 230 Q CB 0.727 29.486 28.738 0.035 0.000 1.196 230 Q HN 0.557 nan 8.270 nan 0.000 0.402 231 M N 0.928 120.550 119.600 0.036 0.000 2.571 231 M HA 0.217 4.697 4.480 0.000 0.000 0.259 231 M C 0.862 177.164 176.300 0.002 0.000 1.205 231 M CA 0.563 55.886 55.300 0.038 0.000 1.138 231 M CB 0.618 33.240 32.600 0.036 0.000 1.329 231 M HN 0.917 nan 8.290 nan 0.000 0.503 232 G N 0.455 109.212 108.800 -0.072 0.000 2.587 232 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 232 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 232 G C -1.506 173.276 174.900 -0.196 0.000 1.327 232 G CA -0.876 44.155 45.100 -0.115 0.000 0.898 232 G HN 0.369 nan 8.290 nan 0.000 0.551 233 W N 0.575 121.883 121.300 0.014 0.000 2.251 233 W HA 0.575 5.235 4.660 -0.000 0.000 0.329 233 W C 0.827 177.350 176.519 0.007 0.000 1.234 233 W CA 1.087 58.435 57.345 0.006 0.000 1.228 233 W CB 1.627 31.090 29.460 0.004 0.000 1.135 233 W HN 1.314 nan 8.180 nan 0.000 0.576 234 G N 1.439 110.396 108.800 0.262 0.000 2.579 234 G HA2 0.420 4.380 3.960 0.000 0.000 0.292 234 G HA3 0.420 4.380 3.960 0.000 0.000 0.292 234 G C -1.554 173.422 174.900 0.127 0.000 1.484 234 G CA -1.396 43.795 45.100 0.151 0.000 0.813 234 G HN 0.379 nan 8.290 nan 0.000 0.515 235 R N 0.476 121.028 120.500 0.086 0.000 2.543 235 R HA 0.267 4.607 4.340 0.000 0.000 0.277 235 R C 1.261 177.592 176.300 0.051 0.000 1.074 235 R CA -0.458 55.680 56.100 0.063 0.000 1.076 235 R CB 1.263 31.586 30.300 0.038 0.000 0.993 235 R HN 0.486 nan 8.270 nan 0.000 0.459 236 I N 1.885 122.483 120.570 0.046 0.000 2.454 236 I HA -0.314 3.856 4.170 0.000 0.000 0.254 236 I C 2.024 178.159 176.117 0.030 0.000 1.156 236 I CA 1.424 62.747 61.300 0.039 0.000 1.433 236 I CB -0.229 37.791 38.000 0.033 0.000 1.082 236 I HN 0.633 nan 8.210 nan 0.000 0.432 237 Q N 0.726 120.537 119.800 0.019 0.000 2.119 237 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 237 Q C 1.506 177.505 176.000 -0.001 0.000 0.972 237 Q CA 1.085 56.889 55.803 0.002 0.000 0.847 237 Q CB -0.067 28.666 28.738 -0.008 0.000 0.903 237 Q HN 0.546 nan 8.270 nan 0.000 0.433 238 E N 0.230 120.436 120.200 0.010 0.000 2.526 238 E HA 0.020 4.370 4.350 0.000 0.000 0.198 238 E C -0.132 176.476 176.600 0.014 0.000 1.091 238 E CA 0.059 56.464 56.400 0.008 0.000 0.880 238 E CB 0.150 29.860 29.700 0.017 0.000 0.873 238 E HN 0.263 nan 8.360 nan 0.000 0.527 239 L N 0.814 122.050 121.223 0.022 0.000 2.334 239 L HA 0.386 4.726 4.340 0.000 0.000 0.270 239 L C -2.214 174.638 176.870 -0.030 0.000 1.018 239 L CA -2.591 52.271 54.840 0.037 0.000 0.811 239 L CB 1.009 43.141 42.059 0.121 0.000 1.271 239 L HN -0.263 nan 8.230 nan 0.000 0.443 240 P HA -0.033 nan 4.420 nan 0.000 0.266 240 P C 0.574 177.732 177.300 -0.235 0.000 1.193 240 P CA 0.208 63.138 63.100 -0.285 0.000 0.770 240 P CB 0.629 31.951 31.700 -0.630 0.000 0.836 241 G N 2.561 111.253 108.800 -0.179 0.000 2.448 241 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 241 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 241 G C 1.136 175.976 174.900 -0.099 0.000 1.127 241 G CA 0.444 45.481 45.100 -0.105 0.000 0.766 241 G HN 0.697 nan 8.290 nan 0.000 0.552 242 I N -3.685 116.758 120.570 -0.212 0.000 3.334 242 I HA 0.208 4.378 4.170 0.000 0.000 0.282 242 I C 1.855 178.028 176.117 0.093 0.000 1.313 242 I CA 0.712 61.936 61.300 -0.128 0.000 1.396 242 I CB -0.288 37.583 38.000 -0.214 0.000 1.054 242 I HN 0.154 nan 8.210 nan 0.000 0.495 243 F N 1.100 121.015 119.950 -0.058 0.000 2.490 243 F HA 0.302 4.829 4.527 0.000 0.000 0.280 243 F C 2.848 178.627 175.800 -0.034 0.000 1.030 243 F CA 0.228 58.197 58.000 -0.051 0.000 1.367 243 F CB -0.237 38.711 39.000 -0.086 0.000 1.131 243 F HN 0.054 nan 8.300 nan 0.000 0.632 244 A N 0.715 123.638 122.820 0.171 0.000 1.929 244 A HA -0.397 3.923 4.320 0.000 0.000 0.221 244 A C 1.957 179.578 177.584 0.062 0.000 1.211 244 A CA 2.600 54.686 52.037 0.082 0.000 0.657 244 A CB -1.120 17.901 19.000 0.035 0.000 0.827 244 A HN 0.455 nan 8.150 nan 0.000 0.462 245 Q N -0.038 119.799 119.800 0.062 0.000 1.985 245 Q HA -0.126 4.214 4.340 0.000 0.000 0.207 245 Q C 2.065 178.093 176.000 0.047 0.000 0.996 245 Q CA 3.121 58.952 55.803 0.047 0.000 0.851 245 Q CB -0.962 27.804 28.738 0.048 0.000 0.921 245 Q HN 0.608 nan 8.270 nan 0.000 0.418 246 A N 0.006 122.863 122.820 0.062 0.000 1.969 246 A HA 0.003 4.323 4.320 0.000 0.000 0.218 246 A C 2.039 179.634 177.584 0.019 0.000 1.169 246 A CA 1.140 53.201 52.037 0.040 0.000 0.635 246 A CB -0.573 18.455 19.000 0.047 0.000 0.810 246 A HN 0.463 nan 8.150 nan 0.000 0.445 247 L N 0.895 122.132 121.223 0.023 0.000 2.650 247 L HA -0.046 4.294 4.340 0.000 0.000 0.235 247 L C 2.251 179.126 176.870 0.008 0.000 1.149 247 L CA 0.765 55.606 54.840 0.002 0.000 0.887 247 L CB -0.243 41.818 42.059 0.004 0.000 1.021 247 L HN 0.597 nan 8.230 nan 0.000 0.441 248 S N -3.095 112.614 115.700 0.014 0.000 2.470 248 S HA -0.037 4.433 4.470 0.000 0.000 0.222 248 S C 1.674 176.279 174.600 0.008 0.000 1.024 248 S CA 0.491 58.699 58.200 0.013 0.000 0.931 248 S CB 0.046 63.254 63.200 0.014 0.000 0.791 248 S HN 0.252 nan 8.310 nan 0.000 0.513 249 T N 2.226 116.784 114.554 0.006 0.000 3.044 249 T HA 0.491 4.841 4.350 0.000 0.000 0.250 249 T C 0.800 175.498 174.700 -0.003 0.000 1.081 249 T CA 0.373 62.475 62.100 0.003 0.000 1.040 249 T CB -0.148 68.723 68.868 0.005 0.000 0.962 249 T HN 0.607 nan 8.240 nan 0.000 0.506 250 A N 2.578 125.393 122.820 -0.009 0.000 2.573 250 A HA 0.154 4.474 4.320 0.000 0.000 0.250 250 A C 0.377 177.949 177.584 -0.020 0.000 1.049 250 A CA 0.513 52.537 52.037 -0.022 0.000 0.767 250 A CB -0.081 18.897 19.000 -0.036 0.000 0.965 250 A HN 0.356 nan 8.150 nan 0.000 0.514 251 K N 1.938 122.324 120.400 -0.024 0.000 2.098 251 K HA 0.248 4.568 4.320 0.000 0.000 0.258 251 K C 0.241 176.822 176.600 -0.033 0.000 0.973 251 K CA -0.758 55.517 56.287 -0.019 0.000 0.898 251 K CB 1.423 33.914 32.500 -0.015 0.000 1.057 251 K HN 0.752 nan 8.250 nan 0.000 0.447 252 K N 0.606 120.991 120.400 -0.024 0.000 2.484 252 K HA -0.061 4.259 4.320 0.000 0.000 0.280 252 K C 0.592 177.162 176.600 -0.051 0.000 1.013 252 K CA 1.295 57.559 56.287 -0.038 0.000 1.029 252 K CB 0.098 32.590 32.500 -0.014 0.000 0.902 252 K HN 0.829 nan 8.250 nan 0.000 0.481 253 G N 3.126 111.877 108.800 -0.082 0.000 2.213 253 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 253 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 253 G C -0.283 174.554 174.900 -0.106 0.000 0.991 253 G CA 0.152 45.199 45.100 -0.089 0.000 0.629 253 G HN 0.723 nan 8.290 nan 0.000 0.517 254 D N 0.516 120.856 120.400 -0.100 0.000 2.368 254 D HA 0.483 5.123 4.640 0.000 0.000 0.240 254 D C 0.627 176.841 176.300 -0.142 0.000 1.169 254 D CA 0.247 54.190 54.000 -0.096 0.000 0.906 254 D CB 0.619 41.376 40.800 -0.071 0.000 1.187 254 D HN 0.088 nan 8.370 nan 0.000 0.435 255 I N 1.779 122.289 120.570 -0.101 0.000 2.382 255 I HA 0.152 4.322 4.170 0.000 0.000 0.286 255 I C -0.383 175.704 176.117 -0.049 0.000 1.002 255 I CA -0.747 60.494 61.300 -0.099 0.000 1.135 255 I CB 1.239 39.224 38.000 -0.025 0.000 1.288 255 I HN 0.039 nan 8.210 nan 0.000 0.448 256 V N 6.250 126.128 119.914 -0.060 0.000 2.389 256 V HA 0.334 4.454 4.120 0.000 0.000 0.264 256 V C 1.300 177.409 176.094 0.025 0.000 1.049 256 V CA -0.535 61.748 62.300 -0.029 0.000 0.932 256 V CB 0.709 32.488 31.823 -0.072 0.000 1.011 256 V HN 0.960 nan 8.190 nan 0.000 0.475 257 G N 7.823 116.648 108.800 0.042 0.000 2.752 257 G HA2 -0.034 3.926 3.960 0.000 0.000 0.226 257 G HA3 -0.034 3.926 3.960 0.000 0.000 0.226 257 G C -1.978 172.994 174.900 0.120 0.000 1.185 257 G CA -0.568 44.575 45.100 0.071 0.000 0.854 257 G HN 0.641 nan 8.290 nan 0.000 0.540 258 P HA 0.061 nan 4.420 nan 0.000 0.258 258 P C 0.001 177.516 177.300 0.357 0.000 1.214 258 P CA 0.070 63.316 63.100 0.243 0.000 0.872 258 P CB 0.262 32.052 31.700 0.149 0.000 0.890 259 I N 3.673 124.465 120.570 0.371 0.000 2.428 259 I HA 0.256 4.426 4.170 0.000 0.000 0.289 259 I C 1.148 177.475 176.117 0.351 0.000 1.019 259 I CA -0.669 60.852 61.300 0.368 0.000 1.351 259 I CB 0.558 38.835 38.000 0.462 0.000 1.412 259 I HN 0.262 nan 8.210 nan 0.000 0.513 260 R N 4.948 125.534 120.500 0.143 0.000 2.254 260 R HA 0.439 4.779 4.340 0.000 0.000 0.318 260 R C -0.250 176.023 176.300 -0.045 0.000 1.031 260 R CA -0.145 55.846 56.100 -0.182 0.000 0.905 260 R CB 0.832 30.950 30.300 -0.303 0.000 1.050 260 R HN 0.858 nan 8.270 nan 0.000 0.456 261 S N 1.787 117.479 115.700 -0.015 0.000 2.806 261 S HA 0.514 4.984 4.470 0.000 0.000 0.315 261 S C 0.972 175.555 174.600 -0.028 0.000 1.127 261 S CA -0.422 57.803 58.200 0.041 0.000 0.918 261 S CB 1.295 64.641 63.200 0.244 0.000 1.240 261 S HN 0.597 nan 8.310 nan 0.000 0.552 262 G N -0.175 108.622 108.800 -0.006 0.000 2.509 262 G HA2 0.010 3.971 3.960 0.000 0.000 0.218 262 G HA3 0.010 3.971 3.960 0.000 0.000 0.218 262 G C 0.894 175.791 174.900 -0.005 0.000 1.124 262 G CA 0.905 45.994 45.100 -0.018 0.000 0.776 262 G HN 0.708 nan 8.290 nan 0.000 0.547 263 V N -0.424 119.514 119.914 0.041 0.000 3.506 263 V HA 0.498 4.618 4.120 0.000 0.000 0.263 263 V C 1.411 177.481 176.094 -0.040 0.000 1.203 263 V CA 0.698 63.020 62.300 0.036 0.000 1.133 263 V CB -0.711 31.184 31.823 0.120 0.000 0.802 263 V HN 0.731 nan 8.190 nan 0.000 0.459 264 G N -0.181 108.544 108.800 -0.126 0.000 2.260 264 G HA2 0.066 4.027 3.960 0.000 0.000 0.250 264 G HA3 0.066 4.027 3.960 0.000 0.000 0.250 264 G C -1.318 173.323 174.900 -0.432 0.000 1.340 264 G CA -0.851 44.112 45.100 -0.227 0.000 1.056 264 G HN -0.005 nan 8.290 nan 0.000 0.471 265 F N 2.173 122.026 119.950 -0.162 0.000 2.420 265 F HA 0.612 5.139 4.527 0.000 0.000 0.342 265 F C 0.781 176.456 175.800 -0.209 0.000 1.113 265 F CA -0.456 57.482 58.000 -0.102 0.000 1.059 265 F CB 1.595 40.580 39.000 -0.025 0.000 1.128 265 F HN 0.289 nan 8.300 nan 0.000 0.475 266 H N 4.342 123.630 119.070 0.363 0.000 2.499 266 H HA 0.656 5.212 4.556 0.000 0.000 0.340 266 H C -0.597 174.892 175.328 0.267 0.000 1.148 266 H CA -0.615 55.668 56.048 0.391 0.000 1.215 266 H CB 2.329 32.419 29.762 0.547 0.000 1.529 266 H HN 0.460 nan 8.280 nan 0.000 0.510 267 I N 3.252 124.036 120.570 0.357 0.000 2.569 267 I HA 0.278 4.448 4.170 0.000 0.000 0.290 267 I C -0.825 175.490 176.117 0.331 0.000 1.088 267 I CA -0.524 60.937 61.300 0.268 0.000 1.047 267 I CB 2.348 40.500 38.000 0.252 0.000 1.237 267 I HN 0.175 nan 8.210 nan 0.000 0.421 268 L N 5.153 126.444 121.223 0.113 0.000 2.381 268 L HA 0.593 4.933 4.340 0.000 0.000 0.268 268 L C -0.524 176.179 176.870 -0.278 0.000 0.997 268 L CA -0.730 54.090 54.840 -0.033 0.000 0.818 268 L CB 2.311 44.232 42.059 -0.231 0.000 1.310 268 L HN 0.508 nan 8.230 nan 0.000 0.416 269 K N 1.789 121.820 120.400 -0.615 0.000 2.274 269 K HA 0.490 4.810 4.320 0.000 0.000 0.262 269 K C -1.068 175.268 176.600 -0.441 0.000 0.961 269 K CA -0.646 55.166 56.287 -0.790 0.000 0.833 269 K CB 1.847 33.444 32.500 -1.505 0.000 1.102 269 K HN 0.405 nan 8.250 nan 0.000 0.436 270 V N 5.594 125.323 119.914 -0.307 0.000 2.364 270 V HA -0.004 4.116 4.120 0.000 0.000 0.252 270 V C 1.051 177.008 176.094 -0.228 0.000 1.075 270 V CA -0.044 62.119 62.300 -0.228 0.000 1.033 270 V CB -0.217 31.514 31.823 -0.154 0.000 1.116 270 V HN 0.886 nan 8.190 nan 0.000 0.488 271 N N 2.717 121.258 118.700 -0.264 0.000 2.022 271 N HA -0.094 4.646 4.740 0.000 0.000 0.195 271 N C 0.585 175.980 175.510 -0.191 0.000 1.063 271 N CA 1.175 54.083 53.050 -0.237 0.000 0.851 271 N CB 0.126 38.444 38.487 -0.282 0.000 1.050 271 N HN 0.660 nan 8.380 nan 0.000 0.425 272 D N -0.604 119.632 120.400 -0.274 0.000 2.477 272 D HA 0.410 5.050 4.640 0.000 0.000 0.234 272 D C -1.764 174.489 176.300 -0.079 0.000 1.048 272 D CA -0.554 53.371 54.000 -0.125 0.000 0.959 272 D CB 2.147 42.934 40.800 -0.022 0.000 1.408 272 D HN -0.096 nan 8.370 nan 0.000 0.496 273 L N 2.632 123.956 121.223 0.169 0.000 2.482 273 L HA 0.478 4.818 4.340 0.000 0.000 0.269 273 L C -0.860 176.185 176.870 0.292 0.000 0.967 273 L CA -0.450 54.529 54.840 0.231 0.000 0.851 273 L CB 1.266 43.379 42.059 0.090 0.000 1.242 273 L HN 0.573 nan 8.230 nan 0.000 0.404 274 R N 2.990 123.706 120.500 0.360 0.000 2.960 274 R HA 0.945 5.285 4.340 0.000 0.000 0.249 274 R C -0.180 176.145 176.300 0.042 0.000 1.192 274 R CA -0.569 55.595 56.100 0.107 0.000 1.035 274 R CB 0.940 31.155 30.300 -0.142 0.000 1.234 274 R HN 0.714 nan 8.270 nan 0.000 0.493 275 G N -0.135 108.652 108.800 -0.021 0.000 2.572 275 G HA2 0.098 4.058 3.960 0.000 0.000 0.261 275 G HA3 0.098 4.058 3.960 0.000 0.000 0.261 275 G C -0.952 173.926 174.900 -0.035 0.000 1.197 275 G CA -0.579 44.509 45.100 -0.020 0.000 0.870 275 G HN 0.653 nan 8.290 nan 0.000 0.548 276 E N 0.690 120.879 120.200 -0.019 0.000 2.105 276 E HA 0.246 4.596 4.350 0.000 0.000 0.285 276 E C 0.058 176.639 176.600 -0.033 0.000 1.055 276 E CA -0.338 56.050 56.400 -0.020 0.000 0.843 276 E CB 0.247 29.944 29.700 -0.006 0.000 1.067 276 E HN 0.287 nan 8.360 nan 0.000 0.398 277 S N 3.938 119.610 115.700 -0.047 0.000 2.673 277 S HA -0.085 4.385 4.470 0.000 0.000 0.308 277 S C 0.213 174.793 174.600 -0.033 0.000 1.246 277 S CA 0.117 58.288 58.200 -0.048 0.000 1.077 277 S CB 0.299 63.465 63.200 -0.058 0.000 0.814 277 S HN 0.479 nan 8.310 nan 0.000 0.503 278 K N 3.557 123.939 120.400 -0.030 0.000 2.542 278 K HA -0.032 4.288 4.320 0.000 0.000 0.276 278 K C 0.977 177.565 176.600 -0.021 0.000 0.963 278 K CA 0.565 56.839 56.287 -0.023 0.000 0.975 278 K CB 0.259 32.746 32.500 -0.021 0.000 0.901 278 K HN 0.529 nan 8.250 nan 0.000 0.506 279 N N 1.420 120.109 118.700 -0.018 0.000 2.174 279 N HA 0.081 4.821 4.740 0.000 0.000 0.255 279 N C -0.247 175.254 175.510 -0.016 0.000 1.279 279 N CA 0.386 53.426 53.050 -0.018 0.000 0.935 279 N CB 0.022 38.499 38.487 -0.017 0.000 1.013 279 N HN 0.348 nan 8.380 nan 0.000 0.427 280 I N 0.823 121.384 120.570 -0.015 0.000 2.531 280 I HA 0.033 4.203 4.170 0.000 0.000 0.283 280 I C -0.239 175.873 176.117 -0.009 0.000 1.083 280 I CA -0.305 60.988 61.300 -0.012 0.000 1.071 280 I CB 1.119 39.112 38.000 -0.012 0.000 1.210 280 I HN 0.309 nan 8.210 nan 0.000 0.450 281 S N 5.025 120.722 115.700 -0.005 0.000 3.812 281 S HA 0.329 4.799 4.470 0.000 0.000 0.195 281 S C 0.033 174.637 174.600 0.008 0.000 1.460 281 S CA -0.536 57.664 58.200 -0.001 0.000 1.052 281 S CB -0.240 62.961 63.200 0.001 0.000 1.385 281 S HN 0.278 nan 8.310 nan 0.000 0.490 282 V N 2.764 122.682 119.914 0.007 0.000 2.446 282 V HA 0.200 4.320 4.120 0.000 0.000 0.276 282 V C 0.928 177.041 176.094 0.032 0.000 1.030 282 V CA 0.114 62.425 62.300 0.019 0.000 1.033 282 V CB 0.767 32.599 31.823 0.014 0.000 0.993 282 V HN 0.776 nan 8.190 nan 0.000 0.477 283 T N 6.012 120.597 114.554 0.052 0.000 2.744 283 T HA 0.400 4.750 4.350 0.000 0.000 0.291 283 T C -0.205 174.571 174.700 0.127 0.000 0.957 283 T CA -0.532 61.614 62.100 0.078 0.000 1.002 283 T CB 0.328 69.240 68.868 0.073 0.000 0.919 283 T HN 0.820 nan 8.240 nan 0.000 0.468 284 E N 2.121 122.432 120.200 0.184 0.000 2.222 284 E HA 0.653 5.003 4.350 0.000 0.000 0.267 284 E C -0.647 176.208 176.600 0.426 0.000 0.963 284 E CA -1.143 55.440 56.400 0.305 0.000 0.837 284 E CB 2.012 31.930 29.700 0.363 0.000 1.183 284 E HN 0.553 nan 8.360 nan 0.000 0.403 285 V N -0.966 119.170 119.914 0.370 0.000 2.789 285 V HA 0.451 4.571 4.120 0.000 0.000 0.311 285 V C -1.113 174.915 176.094 -0.110 0.000 1.073 285 V CA -0.962 61.437 62.300 0.165 0.000 0.921 285 V CB 1.612 33.474 31.823 0.065 0.000 1.009 285 V HN 0.721 nan 8.190 nan 0.000 0.426 286 H N 2.935 121.607 119.070 -0.663 0.000 2.597 286 H HA 0.858 5.414 4.556 0.000 0.000 0.303 286 H C -0.060 174.995 175.328 -0.455 0.000 1.057 286 H CA 0.783 56.279 56.048 -0.921 0.000 1.261 286 H CB 1.009 29.823 29.762 -1.580 0.000 1.397 286 H HN 1.308 nan 8.280 nan 0.000 0.461 287 A N 4.928 127.392 122.820 -0.594 0.000 2.485 287 A HA 0.830 5.150 4.320 0.000 0.000 0.292 287 A C -0.803 176.586 177.584 -0.324 0.000 1.147 287 A CA -0.956 50.842 52.037 -0.399 0.000 0.750 287 A CB 1.631 20.453 19.000 -0.297 0.000 1.331 287 A HN 0.740 nan 8.150 nan 0.000 0.419 288 R N 0.284 120.672 120.500 -0.186 0.000 2.837 288 R HA 0.696 5.036 4.340 0.000 0.000 0.271 288 R C -1.350 175.123 176.300 0.289 0.000 0.993 288 R CA -0.774 55.346 56.100 0.033 0.000 0.931 288 R CB 2.167 32.416 30.300 -0.086 0.000 1.206 288 R HN 1.024 nan 8.270 nan 0.000 0.474 289 H N 0.230 119.484 119.070 0.307 0.000 3.042 289 H HA 0.407 4.963 4.556 0.000 0.000 0.346 289 H C -1.502 173.980 175.328 0.256 0.000 1.294 289 H CA -0.891 55.360 56.048 0.339 0.000 1.141 289 H CB 1.133 31.019 29.762 0.208 0.000 1.872 289 H HN 0.487 nan 8.280 nan 0.000 0.541 290 I N 2.905 123.432 120.570 -0.072 0.000 2.382 290 I HA 0.154 4.324 4.170 0.000 0.000 0.286 290 I C -0.652 175.426 176.117 -0.064 0.000 1.002 290 I CA -0.945 60.219 61.300 -0.227 0.000 1.135 290 I CB 1.673 39.519 38.000 -0.257 0.000 1.288 290 I HN 0.303 nan 8.210 nan 0.000 0.448 291 L N 8.142 129.284 121.223 -0.136 0.000 2.292 291 L HA 0.457 4.797 4.340 0.000 0.000 0.284 291 L C -0.800 176.138 176.870 0.113 0.000 1.065 291 L CA 0.141 55.049 54.840 0.113 0.000 0.806 291 L CB 0.877 43.037 42.059 0.169 0.000 1.175 291 L HN 0.516 nan 8.230 nan 0.000 0.431 292 L N 6.643 127.954 121.223 0.147 0.000 2.529 292 L HA 0.282 4.622 4.340 0.000 0.000 0.246 292 L C -0.255 176.714 176.870 0.165 0.000 1.394 292 L CA -0.636 54.276 54.840 0.119 0.000 0.906 292 L CB 0.372 42.471 42.059 0.066 0.000 1.170 292 L HN 0.641 nan 8.230 nan 0.000 0.501 293 K N 1.755 122.249 120.400 0.157 0.000 2.436 293 K HA 0.262 4.582 4.320 0.000 0.000 0.282 293 K C -2.523 174.168 176.600 0.151 0.000 1.044 293 K CA -1.144 55.248 56.287 0.176 0.000 1.028 293 K CB 0.539 33.133 32.500 0.157 0.000 0.919 293 K HN 0.100 nan 8.250 nan 0.000 0.474 294 P HA -0.027 nan 4.420 nan 0.000 0.274 294 P C -0.466 176.885 177.300 0.085 0.000 1.264 294 P CA -0.234 62.937 63.100 0.118 0.000 0.795 294 P CB 0.787 32.584 31.700 0.161 0.000 1.064 295 S N -2.751 112.980 115.700 0.051 0.000 2.694 295 S HA 0.371 4.841 4.470 0.000 0.000 0.273 295 S C -2.459 172.156 174.600 0.024 0.000 1.180 295 S CA -0.928 57.297 58.200 0.040 0.000 0.864 295 S CB 0.493 63.715 63.200 0.036 0.000 1.198 295 S HN 0.110 nan 8.310 nan 0.000 0.499 296 P HA 0.057 nan 4.420 nan 0.000 0.218 296 P C 1.079 178.381 177.300 0.003 0.000 1.146 296 P CA 1.107 64.214 63.100 0.012 0.000 0.813 296 P CB -0.097 31.610 31.700 0.011 0.000 0.778 297 I N -1.777 118.794 120.570 0.002 0.000 2.364 297 I HA -0.014 4.156 4.170 0.000 0.000 0.241 297 I C 1.439 177.544 176.117 -0.020 0.000 1.082 297 I CA 0.503 61.798 61.300 -0.008 0.000 1.401 297 I CB -0.456 37.541 38.000 -0.006 0.000 1.126 297 I HN -0.091 nan 8.210 nan 0.000 0.429 298 M N 1.658 121.244 119.600 -0.022 0.000 2.157 298 M HA 0.389 4.869 4.480 0.000 0.000 0.354 298 M C 0.199 176.473 176.300 -0.044 0.000 1.170 298 M CA -0.574 54.698 55.300 -0.047 0.000 1.060 298 M CB 0.965 33.529 32.600 -0.060 0.000 1.615 298 M HN 0.069 nan 8.290 nan 0.000 0.460 299 T N -1.127 113.388 114.554 -0.066 0.000 2.771 299 T HA 0.236 4.586 4.350 0.000 0.000 0.290 299 T C 0.486 175.117 174.700 -0.116 0.000 1.005 299 T CA -0.220 61.845 62.100 -0.059 0.000 0.944 299 T CB 0.676 69.507 68.868 -0.060 0.000 1.147 299 T HN 0.686 nan 8.240 nan 0.000 0.534 300 D N -0.086 120.259 120.400 -0.092 0.000 2.144 300 D HA -0.035 4.605 4.640 0.000 0.000 0.200 300 D C 2.089 178.092 176.300 -0.496 0.000 0.978 300 D CA 0.829 54.708 54.000 -0.201 0.000 0.833 300 D CB -0.159 40.684 40.800 0.070 0.000 0.961 300 D HN 0.543 nan 8.370 nan 0.000 0.470 301 E N 0.453 120.475 120.200 -0.296 0.000 2.268 301 E HA -0.101 4.249 4.350 0.000 0.000 0.195 301 E C 1.939 178.346 176.600 -0.321 0.000 0.995 301 E CA 0.572 56.789 56.400 -0.305 0.000 0.836 301 E CB 0.020 29.619 29.700 -0.169 0.000 0.763 301 E HN 0.493 nan 8.360 nan 0.000 0.491 302 Q N -0.542 119.090 119.800 -0.280 0.000 2.123 302 Q HA 0.097 4.437 4.340 0.000 0.000 0.196 302 Q C 2.001 177.816 176.000 -0.307 0.000 0.958 302 Q CA 0.955 56.614 55.803 -0.240 0.000 0.841 302 Q CB 0.070 28.710 28.738 -0.163 0.000 0.915 302 Q HN 0.172 nan 8.270 nan 0.000 0.455 303 A N 0.882 123.468 122.820 -0.390 0.000 2.119 303 A HA -0.115 4.205 4.320 0.000 0.000 0.217 303 A C 1.902 179.112 177.584 -0.623 0.000 1.153 303 A CA 0.808 52.594 52.037 -0.418 0.000 0.692 303 A CB -0.195 18.602 19.000 -0.337 0.000 0.799 303 A HN 0.141 nan 8.150 nan 0.000 0.458 304 R N -0.586 119.393 120.500 -0.870 0.000 2.048 304 R HA 0.007 4.347 4.340 0.000 0.000 0.221 304 R C 1.879 177.925 176.300 -0.423 0.000 1.174 304 R CA 1.368 56.947 56.100 -0.868 0.000 0.971 304 R CB -0.326 29.279 30.300 -1.158 0.000 0.863 304 R HN 0.227 nan 8.270 nan 0.000 0.439 305 V N 2.397 122.098 119.914 -0.355 0.000 2.380 305 V HA -0.276 3.844 4.120 0.000 0.000 0.251 305 V C 2.334 178.303 176.094 -0.208 0.000 1.063 305 V CA 2.065 64.228 62.300 -0.228 0.000 1.055 305 V CB -0.580 31.128 31.823 -0.192 0.000 0.657 305 V HN 0.320 nan 8.190 nan 0.000 0.455 306 K N 0.475 120.729 120.400 -0.244 0.000 2.063 306 K HA -0.158 4.162 4.320 0.000 0.000 0.208 306 K C 1.886 178.343 176.600 -0.239 0.000 1.048 306 K CA 1.706 57.841 56.287 -0.252 0.000 0.928 306 K CB -0.534 31.796 32.500 -0.283 0.000 0.713 306 K HN 0.431 nan 8.250 nan 0.000 0.442 307 L N 0.524 121.626 121.223 -0.201 0.000 1.961 307 L HA -0.212 4.128 4.340 0.000 0.000 0.210 307 L C 2.307 179.124 176.870 -0.089 0.000 1.072 307 L CA 1.914 56.681 54.840 -0.123 0.000 0.749 307 L CB -0.674 41.358 42.059 -0.045 0.000 0.889 307 L HN 0.322 nan 8.230 nan 0.000 0.432 308 E N -0.475 119.674 120.200 -0.084 0.000 2.197 308 E HA -0.329 4.021 4.350 0.000 0.000 0.205 308 E C 2.251 178.819 176.600 -0.053 0.000 1.029 308 E CA 1.501 57.868 56.400 -0.054 0.000 0.828 308 E CB -0.142 29.517 29.700 -0.068 0.000 0.737 308 E HN 0.450 nan 8.360 nan 0.000 0.464 309 Q N 0.012 119.761 119.800 -0.084 0.000 2.033 309 Q HA -0.063 4.277 4.340 0.000 0.000 0.196 309 Q C 2.172 178.136 176.000 -0.060 0.000 0.970 309 Q CA 0.648 56.407 55.803 -0.074 0.000 0.828 309 Q CB 0.020 28.697 28.738 -0.101 0.000 0.895 309 Q HN 0.302 nan 8.270 nan 0.000 0.440 310 I N 0.813 121.322 120.570 -0.103 0.000 2.953 310 I HA -0.194 3.976 4.170 0.000 0.000 0.271 310 I C 1.887 178.002 176.117 -0.004 0.000 1.286 310 I CA 0.941 62.205 61.300 -0.060 0.000 1.449 310 I CB -1.484 36.425 38.000 -0.153 0.000 1.086 310 I HN 0.025 nan 8.210 nan 0.000 0.483 311 A N 0.594 123.412 122.820 -0.003 0.000 1.909 311 A HA 0.278 4.598 4.320 0.000 0.000 0.209 311 A C 2.493 180.103 177.584 0.044 0.000 1.247 311 A CA 0.821 52.881 52.037 0.038 0.000 0.660 311 A CB -0.709 18.317 19.000 0.043 0.000 0.910 311 A HN 0.303 nan 8.150 nan 0.000 0.465 312 A N 0.309 123.142 122.820 0.021 0.000 2.076 312 A HA -0.175 4.146 4.320 0.000 0.000 0.220 312 A C 1.521 179.121 177.584 0.025 0.000 1.160 312 A CA 2.099 54.148 52.037 0.020 0.000 0.653 312 A CB -0.636 18.367 19.000 0.004 0.000 0.801 312 A HN 0.474 nan 8.150 nan 0.000 0.455 313 D N -0.351 120.066 120.400 0.028 0.000 2.183 313 D HA -0.014 4.626 4.640 0.000 0.000 0.203 313 D C 1.720 178.050 176.300 0.049 0.000 0.969 313 D CA 0.765 54.786 54.000 0.035 0.000 0.842 313 D CB -0.159 40.666 40.800 0.041 0.000 0.957 313 D HN 0.525 nan 8.370 nan 0.000 0.484 314 I N 0.602 121.211 120.570 0.066 0.000 2.252 314 I HA -0.209 3.961 4.170 0.000 0.000 0.245 314 I C 1.977 178.142 176.117 0.080 0.000 1.102 314 I CA 1.039 62.396 61.300 0.095 0.000 1.385 314 I CB -0.104 37.992 38.000 0.159 0.000 1.064 314 I HN -0.045 nan 8.210 nan 0.000 0.414 315 K N 0.615 121.054 120.400 0.066 0.000 2.103 315 K HA -0.071 4.249 4.320 0.000 0.000 0.204 315 K C 1.598 178.219 176.600 0.034 0.000 1.052 315 K CA 1.580 57.896 56.287 0.048 0.000 0.945 315 K CB -0.179 32.344 32.500 0.039 0.000 0.722 315 K HN 0.308 nan 8.250 nan 0.000 0.443 316 S N -0.033 115.686 115.700 0.032 0.000 2.677 316 S HA 0.210 4.680 4.470 0.000 0.000 0.246 316 S C 1.229 175.843 174.600 0.024 0.000 1.005 316 S CA 0.004 58.218 58.200 0.023 0.000 1.062 316 S CB 0.039 63.250 63.200 0.018 0.000 0.778 316 S HN 0.450 nan 8.310 nan 0.000 0.461 317 G N 2.035 110.853 108.800 0.030 0.000 2.262 317 G HA2 -0.490 3.470 3.960 0.000 0.000 0.269 317 G HA3 -0.490 3.470 3.960 0.000 0.000 0.269 317 G C 1.004 175.921 174.900 0.027 0.000 0.984 317 G CA 1.039 46.156 45.100 0.028 0.000 0.649 317 G HN 0.644 nan 8.290 nan 0.000 0.548 318 K N 0.100 120.517 120.400 0.027 0.000 2.160 318 K HA 0.028 4.348 4.320 0.000 0.000 0.206 318 K C 1.145 177.763 176.600 0.030 0.000 1.047 318 K CA 2.018 58.320 56.287 0.026 0.000 0.930 318 K CB -0.128 32.388 32.500 0.026 0.000 0.720 318 K HN 0.722 nan 8.250 nan 0.000 0.450 319 T N -2.230 112.346 114.554 0.037 0.000 2.827 319 T HA 0.219 4.569 4.350 0.000 0.000 0.328 319 T C -1.256 173.475 174.700 0.051 0.000 1.598 319 T CA -0.335 61.786 62.100 0.036 0.000 1.043 319 T CB 0.841 69.731 68.868 0.037 0.000 1.447 319 T HN 0.190 nan 8.240 nan 0.000 0.491 320 T N 1.137 115.720 114.554 0.049 0.000 2.899 320 T HA 0.446 4.796 4.350 0.000 0.000 0.284 320 T C 1.068 175.839 174.700 0.118 0.000 1.004 320 T CA -0.388 61.763 62.100 0.086 0.000 1.043 320 T CB 0.701 69.612 68.868 0.072 0.000 1.013 320 T HN 0.523 nan 8.240 nan 0.000 0.518 321 F N 2.414 122.371 119.950 0.013 0.000 2.113 321 F HA 0.154 4.681 4.527 0.000 0.000 0.297 321 F C 2.507 178.310 175.800 0.006 0.000 1.103 321 F CA 1.705 59.716 58.000 0.018 0.000 1.248 321 F CB -0.954 38.054 39.000 0.014 0.000 0.999 321 F HN 0.740 nan 8.300 nan 0.000 0.475 322 A N 0.236 123.255 122.820 0.331 0.000 2.070 322 A HA -0.022 4.298 4.320 0.000 0.000 0.220 322 A C 2.333 179.931 177.584 0.023 0.000 1.159 322 A CA 1.567 53.718 52.037 0.190 0.000 0.656 322 A CB -1.429 17.660 19.000 0.148 0.000 0.800 322 A HN 0.516 nan 8.150 nan 0.000 0.453 323 A N -0.072 122.745 122.820 -0.004 0.000 1.854 323 A HA 0.242 4.562 4.320 0.000 0.000 0.214 323 A C 2.471 179.947 177.584 -0.181 0.000 1.192 323 A CA 1.739 53.731 52.037 -0.075 0.000 0.611 323 A CB -1.032 17.940 19.000 -0.047 0.000 0.832 323 A HN 1.057 nan 8.150 nan 0.000 0.442 324 A N -0.325 122.386 122.820 -0.181 0.000 2.067 324 A HA 0.247 4.567 4.320 0.000 0.000 0.219 324 A C 2.330 179.749 177.584 -0.275 0.000 1.158 324 A CA 1.802 53.697 52.037 -0.237 0.000 0.661 324 A CB -0.773 18.190 19.000 -0.061 0.000 0.801 324 A HN 0.886 nan 8.150 nan 0.000 0.452 325 A N 0.210 122.874 122.820 -0.261 0.000 1.825 325 A HA -0.120 4.200 4.320 0.000 0.000 0.214 325 A C 1.999 179.490 177.584 -0.157 0.000 1.206 325 A CA 1.671 53.587 52.037 -0.202 0.000 0.609 325 A CB -0.555 18.393 19.000 -0.087 0.000 0.851 325 A HN 0.426 nan 8.150 nan 0.000 0.445 326 K N -0.389 119.934 120.400 -0.128 0.000 2.585 326 K HA -0.165 4.155 4.320 0.000 0.000 0.194 326 K C 1.501 177.986 176.600 -0.192 0.000 1.037 326 K CA 1.453 57.670 56.287 -0.115 0.000 0.964 326 K CB 0.017 32.470 32.500 -0.080 0.000 0.787 326 K HN 0.549 nan 8.250 nan 0.000 0.488 327 E N -1.086 118.915 120.200 -0.332 0.000 2.256 327 E HA 0.028 4.378 4.350 0.000 0.000 0.198 327 E C 0.621 176.839 176.600 -0.637 0.000 0.908 327 E CA 0.758 56.795 56.400 -0.604 0.000 0.915 327 E CB 0.132 29.233 29.700 -1.000 0.000 0.890 327 E HN 0.241 nan 8.360 nan 0.000 0.484 328 F N -0.220 119.681 119.950 -0.082 0.000 2.778 328 F HA 0.409 4.936 4.527 0.000 0.000 0.314 328 F C 0.883 176.640 175.800 -0.071 0.000 1.073 328 F CA -0.290 57.667 58.000 -0.072 0.000 1.218 328 F CB -0.173 38.777 39.000 -0.083 0.000 1.037 328 F HN -0.183 nan 8.300 nan 0.000 0.594 329 S N 1.633 117.355 115.700 0.037 0.000 2.575 329 S HA -0.047 4.424 4.470 0.000 0.000 0.295 329 S C 0.760 175.366 174.600 0.010 0.000 1.267 329 S CA 0.045 58.227 58.200 -0.030 0.000 1.074 329 S CB 0.209 63.335 63.200 -0.124 0.000 0.829 329 S HN 0.394 nan 8.310 nan 0.000 0.497 330 Q N 2.776 122.600 119.800 0.039 0.000 2.242 330 Q HA 0.159 4.499 4.340 0.000 0.000 0.246 330 Q C -0.758 175.289 176.000 0.078 0.000 0.883 330 Q CA -0.100 55.742 55.803 0.066 0.000 0.984 330 Q CB 0.220 29.012 28.738 0.089 0.000 1.096 330 Q HN 0.582 nan 8.270 nan 0.000 0.452 331 D N 1.552 121.987 120.400 0.059 0.000 2.412 331 D HA 0.167 4.807 4.640 0.000 0.000 0.276 331 D C -2.482 173.859 176.300 0.068 0.000 1.196 331 D CA -2.354 51.701 54.000 0.093 0.000 0.905 331 D CB 1.086 41.998 40.800 0.187 0.000 1.081 331 D HN -0.057 nan 8.370 nan 0.000 0.502 332 P HA 0.187 nan 4.420 nan 0.000 0.269 332 P C 1.031 178.358 177.300 0.044 0.000 1.211 332 P CA 0.773 63.897 63.100 0.039 0.000 0.781 332 P CB 0.862 32.581 31.700 0.033 0.000 0.877 333 G N -0.185 108.638 108.800 0.039 0.000 2.225 333 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 333 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 333 G C 0.833 175.767 174.900 0.057 0.000 0.988 333 G CA 0.711 45.835 45.100 0.039 0.000 0.625 333 G HN 0.781 nan 8.290 nan 0.000 0.527 334 S N -0.910 114.835 115.700 0.075 0.000 3.472 334 S HA 0.569 5.039 4.470 0.000 0.000 0.247 334 S C 2.542 177.181 174.600 0.066 0.000 1.084 334 S CA 1.657 59.923 58.200 0.111 0.000 0.795 334 S CB -0.637 62.703 63.200 0.233 0.000 0.892 334 S HN 1.607 nan 8.310 nan 0.000 0.513 335 A N 1.855 124.693 122.820 0.030 0.000 1.978 335 A HA -0.069 4.251 4.320 0.000 0.000 0.220 335 A C 1.777 179.360 177.584 -0.001 0.000 1.170 335 A CA 1.905 53.937 52.037 -0.008 0.000 0.636 335 A CB -1.202 17.785 19.000 -0.021 0.000 0.810 335 A HN 0.774 nan 8.150 nan 0.000 0.448 336 N N -1.320 117.388 118.700 0.013 0.000 2.515 336 N HA -0.029 4.711 4.740 0.000 0.000 0.185 336 N C 1.324 176.848 175.510 0.023 0.000 1.109 336 N CA 0.256 53.312 53.050 0.011 0.000 0.903 336 N CB 0.037 38.532 38.487 0.014 0.000 0.969 336 N HN 0.566 nan 8.380 nan 0.000 0.450 337 Q N -0.574 119.248 119.800 0.038 0.000 2.198 337 Q HA 0.137 4.477 4.340 0.000 0.000 0.209 337 Q C 0.474 176.512 176.000 0.064 0.000 0.848 337 Q CA -0.178 55.656 55.803 0.051 0.000 0.974 337 Q CB 0.901 29.676 28.738 0.060 0.000 1.115 337 Q HN 0.402 nan 8.270 nan 0.000 0.494 338 G N -0.395 108.439 108.800 0.056 0.000 2.179 338 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 338 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 338 G C 0.650 175.639 174.900 0.147 0.000 0.977 338 G CA 0.065 45.215 45.100 0.083 0.000 0.641 338 G HN 0.743 nan 8.290 nan 0.000 0.533 339 G N -0.907 107.968 108.800 0.126 0.000 2.163 339 G HA2 -0.088 3.872 3.960 0.000 0.000 0.213 339 G HA3 -0.088 3.872 3.960 0.000 0.000 0.213 339 G C -0.036 174.986 174.900 0.204 0.000 0.991 339 G CA 0.794 46.011 45.100 0.194 0.000 0.653 339 G HN 1.320 nan 8.290 nan 0.000 0.518 340 D N 0.399 120.864 120.400 0.109 0.000 2.382 340 D HA 0.372 5.013 4.640 0.000 0.000 0.259 340 D C 1.591 177.895 176.300 0.007 0.000 1.224 340 D CA -0.124 53.881 54.000 0.008 0.000 0.894 340 D CB 0.421 41.241 40.800 0.034 0.000 1.127 340 D HN 0.173 nan 8.370 nan 0.000 0.487 341 L N 3.163 124.343 121.223 -0.072 0.000 2.592 341 L HA 0.273 4.613 4.340 0.000 0.000 0.227 341 L C 1.490 178.335 176.870 -0.043 0.000 1.127 341 L CA 0.235 55.064 54.840 -0.017 0.000 0.884 341 L CB -0.679 41.399 42.059 0.032 0.000 1.065 341 L HN 0.731 nan 8.230 nan 0.000 0.457 342 G N -0.557 108.169 108.800 -0.123 0.000 2.698 342 G HA2 -0.305 3.655 3.960 0.000 0.000 0.233 342 G HA3 -0.305 3.655 3.960 0.000 0.000 0.233 342 G C -0.917 173.995 174.900 0.020 0.000 1.352 342 G CA -0.546 44.574 45.100 0.034 0.000 0.879 342 G HN 0.152 nan 8.290 nan 0.000 0.567 343 W N 0.558 121.983 121.300 0.208 0.000 2.315 343 W HA 0.657 5.317 4.660 0.000 0.000 0.316 343 W C 0.569 177.152 176.519 0.107 0.000 1.211 343 W CA 0.742 58.203 57.345 0.193 0.000 1.201 343 W CB 1.623 31.175 29.460 0.154 0.000 1.184 343 W HN 1.173 nan 8.180 nan 0.000 0.544 344 A N 1.192 124.222 122.820 0.350 0.000 2.602 344 A HA 0.756 5.076 4.320 0.000 0.000 0.290 344 A C -0.724 177.005 177.584 0.241 0.000 1.114 344 A CA -0.952 51.208 52.037 0.205 0.000 0.683 344 A CB 0.794 19.832 19.000 0.063 0.000 1.281 344 A HN 0.392 nan 8.150 nan 0.000 0.416 345 T N 1.235 115.866 114.554 0.128 0.000 2.771 345 T HA 0.470 4.820 4.350 0.000 0.000 0.291 345 T C -1.617 173.194 174.700 0.185 0.000 0.954 345 T CA -1.306 60.878 62.100 0.139 0.000 1.045 345 T CB 1.143 70.051 68.868 0.067 0.000 0.917 345 T HN 0.458 nan 8.240 nan 0.000 0.484 346 P HA -0.267 nan 4.420 nan 0.000 0.218 346 P C 0.906 178.393 177.300 0.312 0.000 1.152 346 P CA 1.758 65.087 63.100 0.381 0.000 0.857 346 P CB 0.023 31.852 31.700 0.215 0.000 0.787 347 D N -0.324 120.162 120.400 0.142 0.000 2.221 347 D HA -0.165 4.476 4.640 0.000 0.000 0.204 347 D C 1.831 178.134 176.300 0.004 0.000 0.982 347 D CA 0.683 54.729 54.000 0.077 0.000 0.857 347 D CB -1.033 39.791 40.800 0.040 0.000 0.934 347 D HN 0.113 nan 8.370 nan 0.000 0.475 348 I N -0.123 120.378 120.570 -0.115 0.000 2.700 348 I HA -0.071 4.099 4.170 0.000 0.000 0.261 348 I C 0.549 176.393 176.117 -0.454 0.000 1.219 348 I CA 0.439 61.547 61.300 -0.321 0.000 1.463 348 I CB -1.196 36.505 38.000 -0.498 0.000 1.092 348 I HN -0.028 nan 8.210 nan 0.000 0.452 349 F N 0.546 120.410 119.950 -0.143 0.000 2.368 349 F HA 0.204 4.731 4.527 0.000 0.000 0.315 349 F C 1.090 176.833 175.800 -0.095 0.000 1.145 349 F CA -0.888 56.956 58.000 -0.260 0.000 1.095 349 F CB 0.181 38.956 39.000 -0.375 0.000 1.286 349 F HN -0.157 nan 8.300 nan 0.000 0.530 350 D N 1.947 122.433 120.400 0.143 0.000 2.400 350 D HA 0.037 4.677 4.640 0.000 0.000 0.238 350 D C -1.421 175.010 176.300 0.218 0.000 1.157 350 D CA -1.130 52.995 54.000 0.208 0.000 0.889 350 D CB 0.847 41.827 40.800 0.301 0.000 1.199 350 D HN 0.101 nan 8.370 nan 0.000 0.436 351 P HA -0.201 nan 4.420 nan 0.000 0.216 351 P C 0.859 178.231 177.300 0.120 0.000 1.153 351 P CA 1.429 64.599 63.100 0.117 0.000 0.848 351 P CB -0.024 31.715 31.700 0.066 0.000 0.787 352 A N -0.429 122.461 122.820 0.116 0.000 1.877 352 A HA -0.186 4.134 4.320 0.000 0.000 0.216 352 A C 2.198 179.860 177.584 0.130 0.000 1.186 352 A CA 1.417 53.508 52.037 0.090 0.000 0.620 352 A CB -1.833 17.199 19.000 0.052 0.000 0.822 352 A HN 0.135 nan 8.150 nan 0.000 0.443 353 F N 0.443 120.411 119.950 0.030 0.000 2.051 353 F HA -0.157 4.371 4.527 0.000 0.000 0.296 353 F C 2.409 178.145 175.800 -0.107 0.000 1.122 353 F CA 2.136 60.101 58.000 -0.059 0.000 1.201 353 F CB -0.429 38.528 39.000 -0.071 0.000 0.978 353 F HN 0.199 nan 8.300 nan 0.000 0.472 354 R N 0.405 121.116 120.500 0.352 0.000 2.133 354 R HA -0.223 4.117 4.340 0.000 0.000 0.247 354 R C 2.005 178.334 176.300 0.049 0.000 1.151 354 R CA 2.190 58.410 56.100 0.201 0.000 0.971 354 R CB -0.720 29.706 30.300 0.210 0.000 0.866 354 R HN 0.376 nan 8.270 nan 0.000 0.447 355 D N -0.137 120.285 120.400 0.038 0.000 2.078 355 D HA -0.145 4.495 4.640 0.000 0.000 0.193 355 D C 1.783 178.052 176.300 -0.052 0.000 0.990 355 D CA 1.654 55.653 54.000 -0.001 0.000 0.827 355 D CB -0.314 40.492 40.800 0.010 0.000 0.975 355 D HN 0.386 nan 8.370 nan 0.000 0.451 356 A N 1.080 123.844 122.820 -0.093 0.000 1.948 356 A HA -0.201 4.119 4.320 0.000 0.000 0.220 356 A C 2.189 179.668 177.584 -0.175 0.000 1.177 356 A CA 1.113 53.070 52.037 -0.133 0.000 0.636 356 A CB -0.786 18.104 19.000 -0.183 0.000 0.815 356 A HN 0.212 nan 8.150 nan 0.000 0.449 357 L N -0.254 120.824 121.223 -0.242 0.000 2.081 357 L HA -0.147 4.193 4.340 0.000 0.000 0.212 357 L C 2.585 179.381 176.870 -0.122 0.000 1.080 357 L CA 2.578 57.274 54.840 -0.240 0.000 0.754 357 L CB -1.109 40.799 42.059 -0.252 0.000 0.893 357 L HN 0.417 nan 8.230 nan 0.000 0.433 358 T N -0.056 114.454 114.554 -0.074 0.000 2.821 358 T HA -0.134 4.216 4.350 0.000 0.000 0.267 358 T C 1.332 176.009 174.700 -0.040 0.000 1.046 358 T CA 1.170 63.247 62.100 -0.038 0.000 1.139 358 T CB -0.201 68.658 68.868 -0.014 0.000 0.871 358 T HN 0.465 nan 8.240 nan 0.000 0.454 359 R N 1.361 121.832 120.500 -0.048 0.000 2.788 359 R HA 0.355 4.695 4.340 0.000 0.000 0.264 359 R C -0.266 176.004 176.300 -0.050 0.000 1.267 359 R CA 0.015 56.092 56.100 -0.039 0.000 1.213 359 R CB -0.481 29.800 30.300 -0.031 0.000 1.256 359 R HN 0.317 nan 8.270 nan 0.000 0.556 360 L N 0.827 122.012 121.223 -0.062 0.000 2.354 360 L HA 0.409 4.749 4.340 0.000 0.000 0.264 360 L C -0.521 176.316 176.870 -0.055 0.000 1.008 360 L CA -1.121 53.678 54.840 -0.068 0.000 0.819 360 L CB 2.482 44.478 42.059 -0.106 0.000 1.339 360 L HN 0.258 nan 8.230 nan 0.000 0.420 361 N N 0.845 119.515 118.700 -0.049 0.000 2.487 361 N HA 0.270 5.010 4.740 0.000 0.000 0.292 361 N C -0.979 174.503 175.510 -0.048 0.000 1.108 361 N CA -0.972 52.055 53.050 -0.038 0.000 0.956 361 N CB 1.276 39.745 38.487 -0.029 0.000 1.176 361 N HN 0.346 nan 8.380 nan 0.000 0.484 362 K N 0.697 121.075 120.400 -0.036 0.000 2.550 362 K HA 0.025 4.345 4.320 0.000 0.000 0.280 362 K C 1.207 177.776 176.600 -0.052 0.000 0.987 362 K CA 1.069 57.332 56.287 -0.041 0.000 1.048 362 K CB -0.163 32.326 32.500 -0.018 0.000 0.879 362 K HN 0.828 nan 8.250 nan 0.000 0.491 363 G N 1.315 110.069 108.800 -0.076 0.000 2.245 363 G HA2 -0.386 3.575 3.960 0.000 0.000 0.264 363 G HA3 -0.386 3.575 3.960 0.000 0.000 0.264 363 G C 0.285 175.127 174.900 -0.096 0.000 0.985 363 G CA 0.574 45.622 45.100 -0.088 0.000 0.625 363 G HN 0.632 nan 8.290 nan 0.000 0.536 364 Q N -0.058 119.692 119.800 -0.084 0.000 2.417 364 Q HA 0.646 4.986 4.340 0.000 0.000 0.241 364 Q C 0.391 176.335 176.000 -0.094 0.000 1.008 364 Q CA -0.301 55.459 55.803 -0.072 0.000 0.901 364 Q CB 0.459 29.163 28.738 -0.057 0.000 1.259 364 Q HN 0.518 nan 8.270 nan 0.000 0.489 365 M N 1.546 121.110 119.600 -0.060 0.000 2.598 365 M HA 0.382 4.862 4.480 0.000 0.000 0.317 365 M C -0.849 175.437 176.300 -0.022 0.000 1.179 365 M CA -0.509 54.766 55.300 -0.042 0.000 0.936 365 M CB 1.875 34.487 32.600 0.020 0.000 1.713 365 M HN 0.802 nan 8.290 nan 0.000 0.460 366 S N 2.341 118.031 115.700 -0.017 0.000 2.713 366 S HA 0.875 5.345 4.470 0.000 0.000 0.283 366 S C -0.131 174.494 174.600 0.040 0.000 1.161 366 S CA -0.809 57.383 58.200 -0.014 0.000 0.999 366 S CB 1.448 64.607 63.200 -0.067 0.000 1.039 366 S HN 0.868 nan 8.310 nan 0.000 0.548 367 A N 0.927 123.775 122.820 0.048 0.000 2.249 367 A HA 0.684 5.004 4.320 0.000 0.000 0.281 367 A C -2.636 175.028 177.584 0.132 0.000 1.127 367 A CA -1.929 50.155 52.037 0.079 0.000 0.833 367 A CB -1.147 17.897 19.000 0.072 0.000 1.140 367 A HN 0.679 nan 8.150 nan 0.000 0.502 368 P HA 0.243 nan 4.420 nan 0.000 0.263 368 P C -1.090 176.435 177.300 0.375 0.000 1.195 368 P CA 0.310 63.594 63.100 0.306 0.000 0.762 368 P CB 0.557 32.433 31.700 0.294 0.000 0.799 369 V N 4.506 124.635 119.914 0.359 0.000 2.378 369 V HA 0.183 4.303 4.120 0.000 0.000 0.288 369 V C -0.023 176.132 176.094 0.102 0.000 1.016 369 V CA -0.576 61.857 62.300 0.223 0.000 0.840 369 V CB 0.878 32.793 31.823 0.153 0.000 0.994 369 V HN 0.537 nan 8.190 nan 0.000 0.431 370 H N 3.926 122.711 119.070 -0.475 0.000 2.742 370 H HA 0.620 5.176 4.556 0.000 0.000 0.302 370 H C 0.329 175.406 175.328 -0.418 0.000 1.069 370 H CA 0.230 55.667 56.048 -1.018 0.000 1.446 370 H CB 1.124 29.894 29.762 -1.654 0.000 1.462 370 H HN 0.818 nan 8.280 nan 0.000 0.499 371 S N 1.626 117.111 115.700 -0.358 0.000 2.971 371 S HA 0.244 4.714 4.470 0.000 0.000 0.320 371 S C 1.023 175.466 174.600 -0.261 0.000 1.111 371 S CA -0.151 57.956 58.200 -0.155 0.000 0.870 371 S CB 0.593 63.956 63.200 0.272 0.000 1.331 371 S HN 0.519 nan 8.310 nan 0.000 0.635 372 S N -0.543 115.112 115.700 -0.074 0.000 2.562 372 S HA 0.201 4.671 4.470 0.000 0.000 0.221 372 S C 0.396 174.763 174.600 -0.389 0.000 0.975 372 S CA 0.079 58.123 58.200 -0.259 0.000 0.918 372 S CB -0.827 62.178 63.200 -0.325 0.000 0.772 372 S HN 0.582 nan 8.310 nan 0.000 0.531 373 F N 1.300 121.228 119.950 -0.038 0.000 2.728 373 F HA 0.573 5.101 4.527 0.000 0.000 0.314 373 F C 1.489 177.291 175.800 0.004 0.000 1.094 373 F CA 0.106 58.112 58.000 0.010 0.000 1.217 373 F CB 0.875 39.917 39.000 0.069 0.000 1.056 373 F HN 0.498 nan 8.300 nan 0.000 0.577 374 G N -0.880 107.971 108.800 0.084 0.000 2.291 374 G HA2 0.031 3.991 3.960 0.000 0.000 0.249 374 G HA3 0.031 3.991 3.960 0.000 0.000 0.249 374 G C -2.005 172.812 174.900 -0.139 0.000 1.340 374 G CA -1.280 43.868 45.100 0.081 0.000 1.017 374 G HN -0.062 nan 8.290 nan 0.000 0.470 375 W N 1.460 122.700 121.300 -0.100 0.000 2.606 375 W HA 0.808 5.468 4.660 0.000 0.000 0.332 375 W C 0.105 176.536 176.519 -0.147 0.000 1.052 375 W CA 0.113 57.379 57.345 -0.133 0.000 1.223 375 W CB 1.785 31.206 29.460 -0.066 0.000 1.383 375 W HN 0.949 nan 8.180 nan 0.000 0.524 376 H N -0.311 118.990 119.070 0.385 0.000 3.042 376 H HA 0.587 5.143 4.556 0.000 0.000 0.346 376 H C -1.659 173.805 175.328 0.227 0.000 1.294 376 H CA -1.597 54.626 56.048 0.292 0.000 1.141 376 H CB 0.334 30.334 29.762 0.396 0.000 1.872 376 H HN 0.331 nan 8.280 nan 0.000 0.541 377 L N 1.915 123.340 121.223 0.337 0.000 2.295 377 L HA 0.526 4.867 4.340 0.000 0.000 0.285 377 L C -0.421 176.593 176.870 0.240 0.000 1.035 377 L CA -0.634 54.352 54.840 0.244 0.000 0.806 377 L CB 0.875 43.069 42.059 0.225 0.000 1.214 377 L HN 0.491 nan 8.230 nan 0.000 0.426 378 I N 2.962 123.560 120.570 0.047 0.000 2.406 378 I HA 0.336 4.506 4.170 0.000 0.000 0.290 378 I C -0.310 175.717 176.117 -0.150 0.000 0.999 378 I CA -0.435 60.781 61.300 -0.140 0.000 1.124 378 I CB 1.994 39.643 38.000 -0.586 0.000 1.289 378 I HN 0.584 nan 8.210 nan 0.000 0.441 379 E N 5.305 125.383 120.200 -0.205 0.000 2.158 379 E HA 0.364 4.714 4.350 0.000 0.000 0.271 379 E C -1.315 175.112 176.600 -0.287 0.000 0.911 379 E CA -1.001 55.220 56.400 -0.300 0.000 0.767 379 E CB 1.936 31.290 29.700 -0.576 0.000 1.120 379 E HN 0.402 nan 8.360 nan 0.000 0.405 380 L N 6.460 127.542 121.223 -0.235 0.000 2.268 380 L HA 0.224 4.564 4.340 0.000 0.000 0.289 380 L C -0.190 176.578 176.870 -0.170 0.000 1.064 380 L CA 0.394 55.110 54.840 -0.207 0.000 0.824 380 L CB 0.258 42.219 42.059 -0.164 0.000 1.202 380 L HN 0.801 nan 8.230 nan 0.000 0.433 381 L N 2.521 123.639 121.223 -0.176 0.000 2.084 381 L HA 0.224 4.564 4.340 0.000 0.000 0.202 381 L C 0.441 177.271 176.870 -0.066 0.000 1.074 381 L CA 0.701 55.477 54.840 -0.106 0.000 0.757 381 L CB -0.116 41.934 42.059 -0.015 0.000 0.918 381 L HN 0.633 nan 8.230 nan 0.000 0.444 382 D N -2.298 118.047 120.400 -0.092 0.000 2.643 382 D HA 0.394 5.034 4.640 0.000 0.000 0.283 382 D C -1.255 175.082 176.300 0.062 0.000 1.242 382 D CA -0.175 53.823 54.000 -0.002 0.000 0.863 382 D CB 2.490 43.336 40.800 0.077 0.000 1.382 382 D HN -0.231 nan 8.370 nan 0.000 0.444 383 T N 0.480 115.177 114.554 0.239 0.000 2.903 383 T HA 0.785 5.136 4.350 0.000 0.000 0.299 383 T C -0.848 174.066 174.700 0.357 0.000 1.093 383 T CA -0.815 61.468 62.100 0.306 0.000 1.002 383 T CB 1.935 70.893 68.868 0.151 0.000 1.127 383 T HN 0.539 nan 8.240 nan 0.000 0.488 384 R N 0.992 121.679 120.500 0.311 0.000 2.692 384 R HA 0.618 4.958 4.340 0.000 0.000 0.269 384 R C -1.976 174.351 176.300 0.045 0.000 1.030 384 R CA -0.931 55.223 56.100 0.091 0.000 0.882 384 R CB 1.112 31.321 30.300 -0.152 0.000 1.250 384 R HN 0.449 nan 8.270 nan 0.000 0.465 385 N N 0.131 118.826 118.700 -0.008 0.000 2.361 385 N HA 0.591 5.331 4.740 0.000 0.000 0.302 385 N C -0.831 174.651 175.510 -0.047 0.000 1.074 385 N CA -0.429 52.616 53.050 -0.009 0.000 0.850 385 N CB 2.264 40.750 38.487 -0.000 0.000 1.228 385 N HN 0.572 nan 8.380 nan 0.000 0.491 396 R N 2.283 122.790 120.500 0.012 0.000 2.140 396 R HA -0.063 4.277 4.340 0.000 0.000 0.250 396 R C 1.956 178.205 176.300 -0.084 0.000 1.150 396 R CA 2.424 58.508 56.100 -0.025 0.000 0.966 396 R CB -0.851 29.430 30.300 -0.032 0.000 0.869 396 R HN 0.216 nan 8.270 nan 0.000 0.445 397 A N -1.100 121.605 122.820 -0.191 0.000 1.978 397 A HA -0.167 4.154 4.320 0.000 0.000 0.220 397 A C 2.018 179.359 177.584 -0.406 0.000 1.170 397 A CA 1.590 53.422 52.037 -0.341 0.000 0.636 397 A CB -0.702 17.987 19.000 -0.517 0.000 0.810 397 A HN 0.545 nan 8.150 nan 0.000 0.448 398 Y N -1.462 118.832 120.300 -0.010 0.000 2.365 398 Y HA 0.014 4.565 4.550 0.000 0.000 0.293 398 Y C 2.589 178.483 175.900 -0.009 0.000 1.119 398 Y CA 0.952 59.046 58.100 -0.010 0.000 1.203 398 Y CB -0.084 38.370 38.460 -0.010 0.000 1.026 398 Y HN 0.142 nan 8.280 nan 0.000 0.549 399 R N 0.578 121.131 120.500 0.087 0.000 2.075 399 R HA -0.156 4.184 4.340 0.000 0.000 0.232 399 R C 1.987 178.297 176.300 0.016 0.000 1.126 399 R CA 1.440 57.568 56.100 0.046 0.000 0.963 399 R CB -0.379 29.935 30.300 0.024 0.000 0.858 399 R HN 0.401 nan 8.270 nan 0.000 0.435 400 M N 0.332 119.923 119.600 -0.014 0.000 2.149 400 M HA -0.218 4.262 4.480 0.000 0.000 0.261 400 M C 2.297 178.589 176.300 -0.013 0.000 1.064 400 M CA 1.270 56.556 55.300 -0.024 0.000 1.102 400 M CB -0.316 32.253 32.600 -0.052 0.000 1.369 400 M HN 0.140 nan 8.290 nan 0.000 0.408 401 L N 0.477 121.696 121.223 -0.006 0.000 1.988 401 L HA -0.168 4.172 4.340 0.000 0.000 0.207 401 L C 2.326 179.219 176.870 0.038 0.000 1.071 401 L CA 1.726 56.575 54.840 0.014 0.000 0.744 401 L CB -0.445 41.643 42.059 0.048 0.000 0.893 401 L HN 0.197 nan 8.230 nan 0.000 0.433 402 M N 0.010 119.646 119.600 0.060 0.000 2.202 402 M HA -0.192 4.289 4.480 0.000 0.000 0.262 402 M C 2.055 178.404 176.300 0.082 0.000 1.063 402 M CA 1.301 56.643 55.300 0.070 0.000 1.097 402 M CB -1.704 30.936 32.600 0.067 0.000 1.382 402 M HN 0.416 nan 8.290 nan 0.000 0.413 403 N N 0.124 118.855 118.700 0.051 0.000 2.106 403 N HA -0.098 4.642 4.740 0.000 0.000 0.188 403 N C 1.830 177.392 175.510 0.087 0.000 1.029 403 N CA 1.047 54.130 53.050 0.054 0.000 0.848 403 N CB -0.322 38.171 38.487 0.011 0.000 1.007 403 N HN 0.395 nan 8.380 nan 0.000 0.423 404 R N 1.192 121.716 120.500 0.041 0.000 2.091 404 R HA -0.045 4.295 4.340 0.000 0.000 0.238 404 R C 2.123 178.443 176.300 0.033 0.000 1.136 404 R CA 1.242 57.350 56.100 0.013 0.000 0.959 404 R CB -0.007 30.274 30.300 -0.032 0.000 0.856 404 R HN 0.272 nan 8.270 nan 0.000 0.437 405 K N -0.233 120.198 120.400 0.052 0.000 1.985 405 K HA -0.185 4.135 4.320 0.000 0.000 0.210 405 K C 1.919 178.563 176.600 0.072 0.000 1.047 405 K CA 1.646 57.961 56.287 0.047 0.000 0.932 405 K CB -0.386 32.143 32.500 0.048 0.000 0.716 405 K HN 0.083 nan 8.250 nan 0.000 0.439 406 F N 1.903 121.846 119.950 -0.013 0.000 2.147 406 F HA -0.336 4.191 4.527 -0.000 0.000 0.301 406 F C 2.673 178.478 175.800 0.008 0.000 1.084 406 F CA 1.831 59.824 58.000 -0.011 0.000 1.268 406 F CB -0.389 38.604 39.000 -0.012 0.000 1.009 406 F HN 0.018 nan 8.300 nan 0.000 0.486 407 S N -0.212 115.630 115.700 0.235 0.000 2.365 407 S HA -0.336 4.134 4.470 0.000 0.000 0.221 407 S C 2.117 176.748 174.600 0.052 0.000 1.037 407 S CA 1.880 60.173 58.200 0.156 0.000 1.060 407 S CB -0.694 62.566 63.200 0.100 0.000 0.974 407 S HN 0.645 nan 8.310 nan 0.000 0.427 408 E N 0.249 120.458 120.200 0.015 0.000 2.058 408 E HA -0.171 4.179 4.350 0.000 0.000 0.194 408 E C 2.218 178.812 176.600 -0.009 0.000 0.997 408 E CA 1.501 57.905 56.400 0.006 0.000 0.801 408 E CB -0.176 29.513 29.700 -0.017 0.000 0.746 408 E HN 0.439 nan 8.360 nan 0.000 0.450 409 E N 0.257 120.419 120.200 -0.064 0.000 2.049 409 E HA -0.266 4.084 4.350 0.000 0.000 0.198 409 E C 2.059 178.610 176.600 -0.082 0.000 1.007 409 E CA 1.252 57.593 56.400 -0.099 0.000 0.809 409 E CB -0.617 28.963 29.700 -0.201 0.000 0.749 409 E HN 0.399 nan 8.360 nan 0.000 0.450 410 A N 1.468 124.158 122.820 -0.217 0.000 1.917 410 A HA -0.223 4.097 4.320 0.000 0.000 0.219 410 A C 2.428 180.079 177.584 0.112 0.000 1.182 410 A CA 2.750 54.724 52.037 -0.105 0.000 0.633 410 A CB -0.736 18.160 19.000 -0.172 0.000 0.819 410 A HN 0.310 nan 8.150 nan 0.000 0.448 411 A N 0.186 123.056 122.820 0.083 0.000 1.845 411 A HA -0.095 4.225 4.320 0.000 0.000 0.215 411 A C 2.560 180.197 177.584 0.089 0.000 1.195 411 A CA 2.637 54.737 52.037 0.105 0.000 0.616 411 A CB -1.207 17.866 19.000 0.122 0.000 0.832 411 A HN 1.084 nan 8.150 nan 0.000 0.443 412 S N -1.730 114.018 115.700 0.081 0.000 2.383 412 S HA -0.254 4.216 4.470 0.000 0.000 0.229 412 S C 1.728 176.385 174.600 0.094 0.000 1.030 412 S CA 1.533 59.772 58.200 0.066 0.000 1.002 412 S CB -0.876 62.357 63.200 0.055 0.000 0.829 412 S HN 0.745 nan 8.310 nan 0.000 0.467 413 W N 2.442 123.710 121.300 -0.054 0.000 2.317 413 W HA -0.121 4.539 4.660 0.000 0.000 0.318 413 W C 2.306 178.804 176.519 -0.035 0.000 1.227 413 W CA 1.798 59.110 57.345 -0.054 0.000 1.269 413 W CB -0.502 28.907 29.460 -0.086 0.000 1.155 413 W HN 0.228 nan 8.180 nan 0.000 0.484 414 M N -0.238 119.284 119.600 -0.130 0.000 2.099 414 M HA -0.241 4.239 4.480 0.000 0.000 0.262 414 M C 2.319 178.482 176.300 -0.228 0.000 1.067 414 M CA 1.844 56.941 55.300 -0.338 0.000 1.124 414 M CB -1.292 31.230 32.600 -0.130 0.000 1.353 414 M HN 0.088 nan 8.290 nan 0.000 0.410 415 Q N 1.350 121.091 119.800 -0.097 0.000 2.082 415 Q HA -0.250 4.090 4.340 0.000 0.000 0.211 415 Q C 1.554 177.494 176.000 -0.101 0.000 1.002 415 Q CA 2.190 57.952 55.803 -0.069 0.000 0.868 415 Q CB -0.310 28.416 28.738 -0.021 0.000 0.931 415 Q HN 0.613 nan 8.270 nan 0.000 0.414 416 E N -0.541 119.591 120.200 -0.113 0.000 2.028 416 E HA -0.189 4.161 4.350 0.000 0.000 0.191 416 E C 2.172 178.663 176.600 -0.183 0.000 0.988 416 E CA 0.895 57.228 56.400 -0.112 0.000 0.799 416 E CB -0.064 29.600 29.700 -0.060 0.000 0.755 416 E HN 0.313 nan 8.360 nan 0.000 0.447 417 Q N 0.634 120.222 119.800 -0.354 0.000 2.029 417 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 417 Q C 2.236 178.094 176.000 -0.237 0.000 0.999 417 Q CA 1.662 57.237 55.803 -0.380 0.000 0.857 417 Q CB -0.513 27.799 28.738 -0.710 0.000 0.926 417 Q HN 0.057 nan 8.270 nan 0.000 0.415 418 R N 0.744 121.107 120.500 -0.229 0.000 2.083 418 R HA -0.108 4.233 4.340 0.000 0.000 0.237 418 R C 2.074 178.316 176.300 -0.096 0.000 1.137 418 R CA 2.039 58.050 56.100 -0.147 0.000 0.951 418 R CB -1.005 29.217 30.300 -0.130 0.000 0.851 418 R HN 0.236 nan 8.270 nan 0.000 0.434 419 A N -0.206 122.563 122.820 -0.085 0.000 1.917 419 A HA -0.193 4.127 4.320 0.000 0.000 0.219 419 A C 2.191 179.755 177.584 -0.033 0.000 1.182 419 A CA 2.303 54.311 52.037 -0.049 0.000 0.633 419 A CB -0.907 18.068 19.000 -0.041 0.000 0.819 419 A HN 0.636 nan 8.150 nan 0.000 0.448 420 S N -0.841 114.833 115.700 -0.042 0.000 2.558 420 S HA 0.541 5.011 4.470 0.000 0.000 0.217 420 S C 0.928 175.527 174.600 -0.002 0.000 0.975 420 S CA 0.354 58.542 58.200 -0.019 0.000 0.912 420 S CB -0.567 62.618 63.200 -0.024 0.000 0.776 420 S HN 0.867 nan 8.310 nan 0.000 0.526 421 A N 1.451 124.261 122.820 -0.017 0.000 2.366 421 A HA 0.456 4.776 4.320 0.000 0.000 0.249 421 A C -0.353 177.279 177.584 0.080 0.000 1.084 421 A CA -0.434 51.611 52.037 0.013 0.000 0.794 421 A CB -0.213 18.766 19.000 -0.034 0.000 1.034 421 A HN 0.522 nan 8.150 nan 0.000 0.491 422 Y N 2.208 122.487 120.300 -0.034 0.000 2.585 422 Y HA 0.450 5.000 4.550 0.000 0.000 0.354 422 Y C -0.288 175.597 175.900 -0.026 0.000 1.024 422 Y CA -0.491 57.594 58.100 -0.025 0.000 1.321 422 Y CB 0.173 38.621 38.460 -0.020 0.000 1.151 422 Y HN 0.402 nan 8.280 nan 0.000 0.525 423 V N 7.657 127.421 119.914 -0.249 0.000 2.604 423 V HA 0.592 4.712 4.120 0.000 0.000 0.305 423 V C -1.308 174.587 176.094 -0.332 0.000 1.043 423 V CA -0.820 61.296 62.300 -0.307 0.000 0.888 423 V CB 1.839 33.574 31.823 -0.146 0.000 0.995 423 V HN 0.571 nan 8.190 nan 0.000 0.429 424 K N 6.204 126.401 120.400 -0.337 0.000 2.640 424 K HA 0.471 4.791 4.320 0.000 0.000 0.245 424 K C -1.368 175.148 176.600 -0.140 0.000 0.962 424 K CA -0.395 55.754 56.287 -0.229 0.000 0.896 424 K CB 1.765 34.098 32.500 -0.279 0.000 1.147 424 K HN 0.522 nan 8.250 nan 0.000 0.445 425 I N 3.940 124.458 120.570 -0.087 0.000 2.322 425 I HA 0.166 4.337 4.170 0.000 0.000 0.292 425 I C 0.367 176.459 176.117 -0.042 0.000 1.060 425 I CA -0.227 61.039 61.300 -0.057 0.000 1.309 425 I CB 0.453 38.435 38.000 -0.030 0.000 1.415 425 I HN 0.284 nan 8.210 nan 0.000 0.492 426 L N 6.526 127.725 121.223 -0.040 0.000 2.410 426 L HA 0.234 4.574 4.340 0.000 0.000 0.273 426 L C 0.807 177.665 176.870 -0.019 0.000 1.144 426 L CA -0.255 54.568 54.840 -0.028 0.000 0.863 426 L CB 0.191 42.234 42.059 -0.027 0.000 1.140 426 L HN 0.678 nan 8.230 nan 0.000 0.463 427 S N 0.000 115.691 115.700 -0.016 0.000 2.498 427 S HA 0.000 4.470 4.470 0.000 0.000 0.327 427 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 427 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517