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 2bel_1_B DATA FIRST_RESID 27 DATA SEQUENCE FRPEMLQGKK VIVTGASKGI GREMAYHLAK MGAHVVVTAR SKETLQKVVS DATA SEQUENCE HCLELGAASA HYIAGTMEDM TFAEQFVAQA GKLMGGLDML ILNHITNTSL DATA SEQUENCE NLFHDDIHHV RKSMEVNFLS YVVLTVAALP MLKQSNGSIV VVSSLAGKVA DATA SEQUENCE YPMVAAYSAS KFALDGFFSS IRKEYSVSRV NVSITLCVLG LIDTETAMKA DATA SEQUENCE VSGIVHMQAA PKEECALEII KGGALRQEEV YYDSSLWTTL LIRNPCRKIL DATA SEQUENCE E 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.792 175.800 -0.014 0.000 0.967 27 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 27 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 28 R N 5.501 125.440 120.500 -0.935 0.000 2.686 28 R HA 0.388 4.737 4.340 0.016 0.000 0.283 28 R C -2.461 173.155 176.300 -1.141 0.000 0.978 28 R CA -2.020 53.653 56.100 -0.711 0.000 0.897 28 R CB 1.789 31.880 30.300 -0.348 0.000 1.192 28 R HN 0.296 nan 8.270 nan 0.000 0.457 29 P HA -0.171 nan 4.420 nan 0.000 0.217 29 P C 0.469 177.637 177.300 -0.220 0.000 1.148 29 P CA 1.307 64.251 63.100 -0.259 0.000 0.834 29 P CB 0.445 32.126 31.700 -0.032 0.000 0.783 30 E N -1.333 118.733 120.200 -0.223 0.000 2.265 30 E HA -0.124 4.235 4.350 0.016 0.000 0.196 30 E C 1.849 178.368 176.600 -0.135 0.000 0.996 30 E CA 0.977 57.293 56.400 -0.139 0.000 0.832 30 E CB -0.931 28.698 29.700 -0.118 0.000 0.756 30 E HN 0.330 nan 8.360 nan 0.000 0.491 31 M N -0.443 119.022 119.600 -0.225 0.000 2.267 31 M HA -0.122 4.368 4.480 0.016 0.000 0.263 31 M C 0.954 177.230 176.300 -0.040 0.000 1.063 31 M CA 0.846 56.058 55.300 -0.146 0.000 1.090 31 M CB 0.065 32.534 32.600 -0.217 0.000 1.392 31 M HN 0.098 nan 8.290 nan 0.000 0.422 32 L N -0.373 120.841 121.223 -0.015 0.000 2.585 32 L HA 0.176 4.526 4.340 0.016 0.000 0.226 32 L C 0.958 177.850 176.870 0.037 0.000 1.113 32 L CA 0.569 55.440 54.840 0.051 0.000 0.876 32 L CB -0.701 41.424 42.059 0.110 0.000 1.072 32 L HN 0.337 nan 8.230 nan 0.000 0.468 33 Q N -0.132 119.673 119.800 0.008 0.000 2.297 33 Q HA 0.295 4.645 4.340 0.016 0.000 0.267 33 Q C 1.224 177.243 176.000 0.032 0.000 1.006 33 Q CA 0.873 56.679 55.803 0.006 0.000 0.896 33 Q CB 0.585 29.314 28.738 -0.013 0.000 1.186 33 Q HN 0.470 nan 8.270 nan 0.000 0.392 34 G N 3.336 112.165 108.800 0.048 0.000 2.220 34 G HA2 -0.262 3.707 3.960 0.016 0.000 0.269 34 G HA3 -0.262 3.707 3.960 0.016 0.000 0.269 34 G C -0.037 174.992 174.900 0.214 0.000 0.977 34 G CA 0.291 45.480 45.100 0.148 0.000 0.634 34 G HN 0.525 nan 8.290 nan 0.000 0.539 35 K N 0.742 121.223 120.400 0.134 0.000 2.355 35 K HA 0.338 4.667 4.320 0.016 0.000 0.270 35 K C 0.451 177.147 176.600 0.160 0.000 1.003 35 K CA 0.195 56.550 56.287 0.114 0.000 0.957 35 K CB 0.640 33.188 32.500 0.079 0.000 0.939 35 K HN 0.385 nan 8.250 nan 0.000 0.482 36 K N 1.479 121.940 120.400 0.101 0.000 2.316 36 K HA 0.343 4.672 4.320 0.016 0.000 0.267 36 K C -0.788 175.855 176.600 0.072 0.000 1.025 36 K CA -0.520 55.822 56.287 0.093 0.000 0.896 36 K CB 1.284 33.782 32.500 -0.003 0.000 1.124 36 K HN 0.145 nan 8.250 nan 0.000 0.451 37 V N 4.775 124.747 119.914 0.097 0.000 2.588 37 V HA 0.408 4.538 4.120 0.016 0.000 0.304 37 V C -0.174 175.974 176.094 0.090 0.000 1.042 37 V CA -0.918 61.430 62.300 0.080 0.000 0.877 37 V CB 1.711 33.585 31.823 0.085 0.000 0.996 37 V HN 0.663 nan 8.190 nan 0.000 0.425 38 I N 4.333 124.950 120.570 0.078 0.000 2.365 38 I HA 0.456 4.636 4.170 0.016 0.000 0.291 38 I C -0.629 175.562 176.117 0.123 0.000 1.004 38 I CA -0.475 60.900 61.300 0.125 0.000 1.311 38 I CB 1.723 39.797 38.000 0.125 0.000 1.401 38 I HN 0.321 nan 8.210 nan 0.000 0.491 39 V N 4.632 124.636 119.914 0.149 0.000 2.443 39 V HA 0.339 4.469 4.120 0.016 0.000 0.293 39 V C 0.202 176.354 176.094 0.097 0.000 1.021 39 V CA -0.694 61.664 62.300 0.097 0.000 0.848 39 V CB 1.621 33.485 31.823 0.069 0.000 0.998 39 V HN 0.847 nan 8.190 nan 0.000 0.424 40 T N 0.431 115.028 114.554 0.071 0.000 2.934 40 T HA 0.609 4.968 4.350 0.016 0.000 0.283 40 T C 0.962 175.711 174.700 0.082 0.000 1.005 40 T CA 0.203 62.337 62.100 0.057 0.000 1.041 40 T CB 1.500 70.455 68.868 0.145 0.000 1.042 40 T HN 2.030 nan 8.240 nan 0.000 0.505 41 G N 0.364 109.208 108.800 0.073 0.000 2.366 41 G HA2 0.012 3.981 3.960 0.016 0.000 0.299 41 G HA3 0.012 3.981 3.960 0.016 0.000 0.299 41 G C 0.581 175.498 174.900 0.027 0.000 1.020 41 G CA 0.056 45.203 45.100 0.079 0.000 1.026 41 G HN 1.543 nan 8.290 nan 0.000 0.512 42 A N -0.284 122.539 122.820 0.004 0.000 2.430 42 A HA 0.584 4.914 4.320 0.016 0.000 0.243 42 A C 2.171 179.722 177.584 -0.055 0.000 1.254 42 A CA 1.324 53.346 52.037 -0.026 0.000 0.914 42 A CB -0.090 18.912 19.000 0.004 0.000 0.998 42 A HN 1.537 nan 8.150 nan 0.000 0.515 43 S N 0.483 116.159 115.700 -0.041 0.000 2.461 43 S HA 0.055 4.534 4.470 0.016 0.000 0.228 43 S C 0.788 175.349 174.600 -0.065 0.000 1.005 43 S CA 0.746 58.916 58.200 -0.052 0.000 0.942 43 S CB -0.302 62.871 63.200 -0.045 0.000 0.776 43 S HN 0.744 nan 8.310 nan 0.000 0.514 44 K N -1.581 118.779 120.400 -0.067 0.000 2.580 44 K HA 0.584 4.913 4.320 0.016 0.000 0.288 44 K C 0.545 177.105 176.600 -0.066 0.000 1.041 44 K CA -0.693 55.552 56.287 -0.070 0.000 0.855 44 K CB 0.144 32.620 32.500 -0.039 0.000 1.543 44 K HN 0.396 nan 8.250 nan 0.000 0.388 45 G N 0.830 109.598 108.800 -0.054 0.000 2.566 45 G HA2 -0.331 3.639 3.960 0.016 0.000 0.280 45 G HA3 -0.331 3.639 3.960 0.016 0.000 0.280 45 G C 0.748 175.617 174.900 -0.050 0.000 1.225 45 G CA 0.467 45.546 45.100 -0.034 0.000 0.966 45 G HN 0.656 nan 8.290 nan 0.000 0.560 46 I N 1.760 122.315 120.570 -0.026 0.000 2.315 46 I HA -0.009 4.170 4.170 0.016 0.000 0.248 46 I C 3.063 179.152 176.117 -0.046 0.000 1.117 46 I CA 1.823 63.106 61.300 -0.028 0.000 1.404 46 I CB -0.666 37.329 38.000 -0.008 0.000 1.071 46 I HN 0.651 nan 8.210 nan 0.000 0.419 47 G N 0.778 109.554 108.800 -0.040 0.000 2.440 47 G HA2 -0.292 3.678 3.960 0.016 0.000 0.218 47 G HA3 -0.292 3.678 3.960 0.016 0.000 0.218 47 G C 1.776 176.610 174.900 -0.110 0.000 1.154 47 G CA 0.844 45.918 45.100 -0.044 0.000 0.767 47 G HN 0.326 nan 8.290 nan 0.000 0.552 48 R N 0.235 120.623 120.500 -0.186 0.000 2.075 48 R HA -0.047 4.302 4.340 0.016 0.000 0.232 48 R C 2.265 178.220 176.300 -0.575 0.000 1.126 48 R CA 1.435 57.290 56.100 -0.408 0.000 0.963 48 R CB -0.161 29.886 30.300 -0.422 0.000 0.858 48 R HN 0.196 nan 8.270 nan 0.000 0.435 49 E N 0.502 120.511 120.200 -0.320 0.000 2.150 49 E HA -0.176 4.184 4.350 0.016 0.000 0.193 49 E C 1.994 178.550 176.600 -0.073 0.000 0.985 49 E CA 1.242 57.514 56.400 -0.214 0.000 0.814 49 E CB -0.146 29.512 29.700 -0.071 0.000 0.752 49 E HN 0.498 nan 8.360 nan 0.000 0.466 50 M N 0.189 119.778 119.600 -0.019 0.000 2.132 50 M HA -0.090 4.399 4.480 0.016 0.000 0.263 50 M C 2.422 178.762 176.300 0.068 0.000 1.065 50 M CA 1.354 56.695 55.300 0.069 0.000 1.122 50 M CB -0.343 32.274 32.600 0.028 0.000 1.365 50 M HN 0.057 nan 8.290 nan 0.000 0.411 51 A N 0.151 122.966 122.820 -0.008 0.000 1.873 51 A HA -0.225 4.105 4.320 0.016 0.000 0.218 51 A C 1.947 179.634 177.584 0.171 0.000 1.193 51 A CA 1.655 53.720 52.037 0.046 0.000 0.629 51 A CB -1.411 17.581 19.000 -0.013 0.000 0.826 51 A HN 0.578 nan 8.150 nan 0.000 0.447 52 Y N -1.640 118.666 120.300 0.010 0.000 2.181 52 Y HA -0.258 4.302 4.550 0.017 0.000 0.288 52 Y C 2.850 178.719 175.900 -0.051 0.000 1.146 52 Y CA 0.873 58.953 58.100 -0.033 0.000 1.164 52 Y CB -0.347 38.082 38.460 -0.051 0.000 0.982 52 Y HN 0.421 nan 8.280 nan 0.000 0.515 53 H N 0.104 119.285 119.070 0.185 0.000 2.353 53 H HA -0.143 4.422 4.556 0.016 0.000 0.300 53 H C 2.314 177.696 175.328 0.091 0.000 1.090 53 H CA 1.420 57.533 56.048 0.108 0.000 1.327 53 H CB -0.346 29.453 29.762 0.063 0.000 1.383 53 H HN 0.366 nan 8.280 nan 0.000 0.508 54 L N -0.043 121.306 121.223 0.210 0.000 2.141 54 L HA -0.093 4.256 4.340 0.016 0.000 0.209 54 L C 2.858 179.786 176.870 0.097 0.000 1.094 54 L CA 0.785 55.710 54.840 0.142 0.000 0.763 54 L CB -0.383 41.747 42.059 0.118 0.000 0.908 54 L HN 0.188 nan 8.230 nan 0.000 0.437 55 A N 0.546 123.422 122.820 0.094 0.000 1.858 55 A HA -0.239 4.091 4.320 0.016 0.000 0.216 55 A C 2.279 179.866 177.584 0.005 0.000 1.190 55 A CA 1.820 53.877 52.037 0.033 0.000 0.617 55 A CB -0.407 18.610 19.000 0.028 0.000 0.827 55 A HN 0.301 nan 8.150 nan 0.000 0.443 56 K N -0.736 119.680 120.400 0.026 0.000 2.160 56 K HA -0.108 4.221 4.320 0.016 0.000 0.206 56 K C 1.790 178.410 176.600 0.034 0.000 1.047 56 K CA 1.832 58.131 56.287 0.020 0.000 0.930 56 K CB -0.296 32.241 32.500 0.062 0.000 0.720 56 K HN 0.535 nan 8.250 nan 0.000 0.450 57 M N -0.891 118.745 119.600 0.061 0.000 2.558 57 M HA 0.077 4.566 4.480 0.016 0.000 0.255 57 M C 0.806 177.113 176.300 0.012 0.000 1.113 57 M CA 0.763 56.093 55.300 0.050 0.000 1.097 57 M CB 0.614 33.269 32.600 0.092 0.000 1.426 57 M HN 0.428 nan 8.290 nan 0.000 0.488 58 G N 0.946 109.739 108.800 -0.011 0.000 2.130 58 G HA2 -0.151 3.818 3.960 0.016 0.000 0.216 58 G HA3 -0.151 3.818 3.960 0.016 0.000 0.216 58 G C 0.104 174.957 174.900 -0.078 0.000 0.999 58 G CA -0.053 45.015 45.100 -0.055 0.000 0.686 58 G HN 0.673 nan 8.290 nan 0.000 0.515 59 A N 0.337 123.137 122.820 -0.033 0.000 2.366 59 A HA 0.612 4.942 4.320 0.016 0.000 0.249 59 A C 0.550 178.069 177.584 -0.109 0.000 1.084 59 A CA -0.277 51.754 52.037 -0.010 0.000 0.794 59 A CB 0.209 19.245 19.000 0.060 0.000 1.034 59 A HN 0.496 nan 8.150 nan 0.000 0.491 60 H N 0.090 119.185 119.070 0.040 0.000 2.646 60 H HA 0.396 4.962 4.556 0.016 0.000 0.325 60 H C -0.067 175.300 175.328 0.065 0.000 1.075 60 H CA 0.321 56.399 56.048 0.050 0.000 1.421 60 H CB 0.946 30.739 29.762 0.051 0.000 1.461 60 H HN 0.567 nan 8.280 nan 0.000 0.525 61 V N 0.895 120.912 119.914 0.172 0.000 2.789 61 V HA 0.585 4.714 4.120 0.016 0.000 0.311 61 V C -0.420 175.789 176.094 0.192 0.000 1.073 61 V CA -0.859 61.535 62.300 0.156 0.000 0.921 61 V CB 1.932 33.831 31.823 0.126 0.000 1.009 61 V HN 0.401 nan 8.190 nan 0.000 0.426 62 V N 4.689 124.718 119.914 0.192 0.000 2.483 62 V HA 0.680 4.809 4.120 0.016 0.000 0.297 62 V C -0.010 176.254 176.094 0.284 0.000 1.027 62 V CA -0.274 62.172 62.300 0.242 0.000 0.855 62 V CB 1.799 33.730 31.823 0.181 0.000 0.995 62 V HN 1.134 nan 8.190 nan 0.000 0.424 63 V N 1.889 121.980 119.914 0.295 0.000 2.769 63 V HA 0.974 5.104 4.120 0.016 0.000 0.312 63 V C -0.266 175.978 176.094 0.250 0.000 1.058 63 V CA -0.292 62.154 62.300 0.242 0.000 0.952 63 V CB 1.857 33.787 31.823 0.179 0.000 1.019 63 V HN 0.867 nan 8.190 nan 0.000 0.445 64 T N 1.266 115.876 114.554 0.095 0.000 2.883 64 T HA 0.913 5.272 4.350 0.016 0.000 0.301 64 T C -0.647 174.018 174.700 -0.057 0.000 1.158 64 T CA 0.370 62.449 62.100 -0.036 0.000 1.007 64 T CB 1.655 70.212 68.868 -0.519 0.000 1.186 64 T HN 2.428 nan 8.240 nan 0.000 0.499 65 A N 2.056 124.836 122.820 -0.067 0.000 2.402 65 A HA 0.529 4.858 4.320 0.016 0.000 0.295 65 A C 0.309 177.827 177.584 -0.109 0.000 1.001 65 A CA -0.466 51.523 52.037 -0.079 0.000 0.592 65 A CB 0.182 19.156 19.000 -0.043 0.000 1.404 65 A HN 0.786 nan 8.150 nan 0.000 0.493 66 R N 0.096 120.530 120.500 -0.110 0.000 2.115 66 R HA 0.089 4.439 4.340 0.016 0.000 0.226 66 R C 0.851 177.093 176.300 -0.096 0.000 1.100 66 R CA 1.379 57.400 56.100 -0.132 0.000 0.980 66 R CB 0.023 30.258 30.300 -0.108 0.000 0.875 66 R HN 0.549 nan 8.270 nan 0.000 0.445 67 S N 0.600 116.253 115.700 -0.078 0.000 2.438 67 S HA 0.069 4.548 4.470 0.016 0.000 0.293 67 S C 1.082 175.610 174.600 -0.120 0.000 1.141 67 S CA -0.632 57.520 58.200 -0.079 0.000 1.080 67 S CB 1.415 64.574 63.200 -0.069 0.000 0.978 67 S HN 0.197 nan 8.310 nan 0.000 0.479 68 K N 3.543 123.872 120.400 -0.118 0.000 2.097 68 K HA 0.015 4.344 4.320 0.016 0.000 0.205 68 K C 2.041 178.445 176.600 -0.327 0.000 1.050 68 K CA 1.544 57.683 56.287 -0.247 0.000 0.938 68 K CB -1.808 30.670 32.500 -0.038 0.000 0.718 68 K HN 0.811 nan 8.250 nan 0.000 0.442 69 E N 0.876 120.976 120.200 -0.166 0.000 2.077 69 E HA -0.150 4.209 4.350 0.016 0.000 0.193 69 E C 2.161 178.679 176.600 -0.138 0.000 0.989 69 E CA 1.959 58.281 56.400 -0.130 0.000 0.800 69 E CB -1.622 28.037 29.700 -0.069 0.000 0.746 69 E HN 0.703 nan 8.360 nan 0.000 0.452 70 T N -0.416 114.063 114.554 -0.124 0.000 2.821 70 T HA -0.012 4.347 4.350 0.016 0.000 0.267 70 T C 2.099 176.726 174.700 -0.121 0.000 1.046 70 T CA 1.158 63.202 62.100 -0.094 0.000 1.139 70 T CB -0.365 68.462 68.868 -0.068 0.000 0.871 70 T HN 0.361 nan 8.240 nan 0.000 0.454 71 L N 0.442 121.537 121.223 -0.213 0.000 2.141 71 L HA -0.071 4.279 4.340 0.016 0.000 0.209 71 L C 2.939 179.640 176.870 -0.282 0.000 1.094 71 L CA 1.351 56.044 54.840 -0.245 0.000 0.763 71 L CB -0.433 41.413 42.059 -0.354 0.000 0.908 71 L HN 0.353 nan 8.230 nan 0.000 0.437 72 Q N -0.233 119.320 119.800 -0.412 0.000 2.167 72 Q HA -0.190 4.160 4.340 0.016 0.000 0.202 72 Q C 2.158 178.139 176.000 -0.030 0.000 0.970 72 Q CA 1.184 56.863 55.803 -0.207 0.000 0.855 72 Q CB 0.057 28.692 28.738 -0.172 0.000 0.911 72 Q HN 0.464 nan 8.270 nan 0.000 0.438 73 K N -0.054 120.328 120.400 -0.031 0.000 2.057 73 K HA -0.086 4.243 4.320 0.016 0.000 0.206 73 K C 2.098 178.768 176.600 0.117 0.000 1.050 73 K CA 1.108 57.414 56.287 0.032 0.000 0.935 73 K CB -0.037 32.471 32.500 0.012 0.000 0.715 73 K HN 0.025 nan 8.250 nan 0.000 0.439 74 V N 1.291 121.285 119.914 0.132 0.000 2.295 74 V HA -0.232 3.898 4.120 0.016 0.000 0.246 74 V C 2.345 178.602 176.094 0.271 0.000 1.049 74 V CA 1.505 63.968 62.300 0.272 0.000 1.024 74 V CB -0.348 31.554 31.823 0.131 0.000 0.648 74 V HN 0.071 nan 8.190 nan 0.000 0.447 75 V N -0.157 119.860 119.914 0.172 0.000 2.287 75 V HA -0.290 3.839 4.120 0.016 0.000 0.248 75 V C 2.610 178.767 176.094 0.105 0.000 1.053 75 V CA 2.477 64.870 62.300 0.154 0.000 1.027 75 V CB -0.764 31.180 31.823 0.202 0.000 0.646 75 V HN 0.564 nan 8.190 nan 0.000 0.447 76 S N -1.189 114.569 115.700 0.097 0.000 2.374 76 S HA -0.303 4.177 4.470 0.016 0.000 0.227 76 S C 1.967 176.597 174.600 0.050 0.000 1.037 76 S CA 2.209 60.447 58.200 0.063 0.000 1.024 76 S CB -0.438 62.798 63.200 0.061 0.000 0.861 76 S HN 0.825 nan 8.310 nan 0.000 0.456 77 H N 0.018 119.066 119.070 -0.037 0.000 2.403 77 H HA 0.055 4.620 4.556 0.016 0.000 0.298 77 H C 2.196 177.419 175.328 -0.175 0.000 1.059 77 H CA 1.279 57.226 56.048 -0.169 0.000 1.363 77 H CB -0.655 28.899 29.762 -0.346 0.000 1.410 77 H HN 0.348 nan 8.280 nan 0.000 0.528 78 C N 0.302 119.570 119.300 -0.053 0.000 2.398 78 C HA -0.171 4.299 4.460 0.016 0.000 0.276 78 C C 2.890 177.815 174.990 -0.108 0.000 1.222 78 C CA 1.246 60.241 59.018 -0.040 0.000 1.746 78 C CB -1.221 26.580 27.740 0.102 0.000 2.039 78 C HN 0.565 nan 8.230 nan 0.000 0.470 79 L N 0.386 121.562 121.223 -0.080 0.000 2.042 79 L HA -0.160 4.189 4.340 0.016 0.000 0.210 79 L C 2.748 179.546 176.870 -0.119 0.000 1.076 79 L CA 1.385 56.172 54.840 -0.088 0.000 0.749 79 L CB -0.716 41.308 42.059 -0.059 0.000 0.893 79 L HN 0.356 nan 8.230 nan 0.000 0.432 80 E N 0.127 120.229 120.200 -0.162 0.000 2.152 80 E HA -0.106 4.254 4.350 0.016 0.000 0.192 80 E C 2.302 178.761 176.600 -0.235 0.000 0.983 80 E CA 0.902 57.195 56.400 -0.178 0.000 0.818 80 E CB -0.110 29.493 29.700 -0.161 0.000 0.758 80 E HN 0.506 nan 8.360 nan 0.000 0.467 81 L N -0.553 120.462 121.223 -0.346 0.000 2.376 81 L HA 0.007 4.356 4.340 0.016 0.000 0.219 81 L C 1.314 178.092 176.870 -0.153 0.000 1.133 81 L CA 0.805 55.472 54.840 -0.287 0.000 0.816 81 L CB -0.138 41.711 42.059 -0.349 0.000 0.933 81 L HN 0.250 nan 8.230 nan 0.000 0.449 82 G N -0.418 108.303 108.800 -0.131 0.000 2.151 82 G HA2 -0.121 3.848 3.960 0.016 0.000 0.156 82 G HA3 -0.121 3.848 3.960 0.016 0.000 0.156 82 G C 0.285 175.132 174.900 -0.089 0.000 1.017 82 G CA -0.310 44.734 45.100 -0.093 0.000 0.686 82 G HN 0.425 nan 8.290 nan 0.000 0.503 83 A N 0.156 122.921 122.820 -0.092 0.000 2.565 83 A HA 0.661 4.991 4.320 0.016 0.000 0.237 83 A C 1.895 179.382 177.584 -0.162 0.000 1.053 83 A CA 1.147 53.120 52.037 -0.106 0.000 0.755 83 A CB 0.264 19.218 19.000 -0.076 0.000 0.980 83 A HN 1.905 nan 8.150 nan 0.000 0.506 84 A N 2.178 124.830 122.820 -0.280 0.000 1.978 84 A HA 0.247 4.577 4.320 0.016 0.000 0.220 84 A C 1.243 178.635 177.584 -0.318 0.000 1.170 84 A CA 1.958 53.751 52.037 -0.407 0.000 0.636 84 A CB -0.618 17.859 19.000 -0.872 0.000 0.810 84 A HN 2.258 nan 8.150 nan 0.000 0.448 85 S N -4.009 111.532 115.700 -0.265 0.000 2.578 85 S HA 0.679 5.158 4.470 0.016 0.000 0.272 85 S C -0.908 173.650 174.600 -0.070 0.000 1.145 85 S CA -0.148 58.012 58.200 -0.067 0.000 0.835 85 S CB 1.046 64.371 63.200 0.208 0.000 1.104 85 S HN 1.737 nan 8.310 nan 0.000 0.458 86 A N 1.272 123.963 122.820 -0.215 0.000 2.465 86 A HA 0.839 5.168 4.320 0.016 0.000 0.292 86 A C -1.365 175.976 177.584 -0.405 0.000 1.041 86 A CA -0.590 51.353 52.037 -0.157 0.000 0.718 86 A CB 0.764 19.737 19.000 -0.044 0.000 1.266 86 A HN 0.985 nan 8.150 nan 0.000 0.403 87 H N -0.287 118.856 119.070 0.123 0.000 2.946 87 H HA 0.685 5.251 4.556 0.016 0.000 0.365 87 H C -1.008 174.431 175.328 0.184 0.000 1.197 87 H CA -0.481 55.630 56.048 0.104 0.000 1.131 87 H CB 1.618 31.388 29.762 0.014 0.000 1.849 87 H HN 0.823 nan 8.280 nan 0.000 0.555 88 Y N -0.634 119.818 120.300 0.253 0.000 2.562 88 Y HA 0.789 5.348 4.550 0.015 0.000 0.343 88 Y C -1.412 174.629 175.900 0.236 0.000 1.025 88 Y CA -1.359 56.869 58.100 0.214 0.000 1.082 88 Y CB 1.256 39.800 38.460 0.141 0.000 1.264 88 Y HN 0.455 nan 8.280 nan 0.000 0.478 89 I N 2.931 123.696 120.570 0.324 0.000 2.478 89 I HA 0.645 4.824 4.170 0.016 0.000 0.287 89 I C -0.598 175.759 176.117 0.400 0.000 1.042 89 I CA -1.319 60.170 61.300 0.315 0.000 1.067 89 I CB 1.920 40.197 38.000 0.462 0.000 1.233 89 I HN 0.932 nan 8.210 nan 0.000 0.431 90 A N 4.509 127.546 122.820 0.362 0.000 2.310 90 A HA 0.945 5.275 4.320 0.016 0.000 0.299 90 A C 0.222 177.677 177.584 -0.214 0.000 1.147 90 A CA -0.090 52.023 52.037 0.127 0.000 0.818 90 A CB 0.952 20.034 19.000 0.135 0.000 1.096 90 A HN 1.004 nan 8.150 nan 0.000 0.495 91 G N -0.629 107.811 108.800 -0.600 0.000 2.325 91 G HA2 0.481 4.450 3.960 0.016 0.000 0.297 91 G HA3 0.481 4.450 3.960 0.016 0.000 0.297 91 G C -0.788 173.542 174.900 -0.951 0.000 1.448 91 G CA 0.130 44.417 45.100 -1.354 0.000 0.838 91 G HN 1.034 nan 8.290 nan 0.000 0.579 92 T N 0.443 114.563 114.554 -0.723 0.000 2.867 92 T HA 0.480 4.839 4.350 0.016 0.000 0.282 92 T C 1.264 175.899 174.700 -0.108 0.000 1.000 92 T CA -0.626 61.293 62.100 -0.302 0.000 1.042 92 T CB 0.762 69.536 68.868 -0.157 0.000 0.973 92 T HN 0.338 nan 8.240 nan 0.000 0.465 93 M N 3.310 122.884 119.600 -0.043 0.000 2.563 93 M HA 0.167 4.657 4.480 0.016 0.000 0.231 93 M C 1.483 177.835 176.300 0.088 0.000 1.136 93 M CA 0.468 55.789 55.300 0.034 0.000 1.026 93 M CB -0.628 31.854 32.600 -0.196 0.000 1.597 93 M HN 0.749 nan 8.290 nan 0.000 0.495 94 E N 0.315 120.552 120.200 0.061 0.000 2.208 94 E HA -0.116 4.244 4.350 0.016 0.000 0.193 94 E C 0.473 177.113 176.600 0.066 0.000 0.988 94 E CA 0.521 56.957 56.400 0.061 0.000 0.828 94 E CB 0.125 29.851 29.700 0.043 0.000 0.763 94 E HN 0.311 nan 8.360 nan 0.000 0.478 95 D N 0.416 120.866 120.400 0.083 0.000 2.380 95 D HA 0.019 4.669 4.640 0.016 0.000 0.230 95 D C 0.892 177.276 176.300 0.141 0.000 1.154 95 D CA -0.115 53.948 54.000 0.105 0.000 0.859 95 D CB 0.808 41.677 40.800 0.116 0.000 1.045 95 D HN -0.119 nan 8.370 nan 0.000 0.495 96 M N 2.261 121.916 119.600 0.092 0.000 2.296 96 M HA -0.095 4.395 4.480 0.016 0.000 0.265 96 M C 1.687 178.027 176.300 0.068 0.000 1.064 96 M CA 0.874 56.216 55.300 0.071 0.000 1.109 96 M CB -1.052 31.570 32.600 0.037 0.000 1.396 96 M HN 0.304 nan 8.290 nan 0.000 0.430 97 T N 0.717 115.321 114.554 0.083 0.000 2.737 97 T HA -0.136 4.224 4.350 0.016 0.000 0.265 97 T C 1.559 176.318 174.700 0.100 0.000 1.038 97 T CA 1.200 63.346 62.100 0.076 0.000 1.144 97 T CB -0.530 68.383 68.868 0.076 0.000 0.866 97 T HN 0.324 nan 8.240 nan 0.000 0.434 98 F N 2.607 122.576 119.950 0.031 0.000 2.120 98 F HA -0.103 4.431 4.527 0.011 0.000 0.300 98 F C 2.436 178.285 175.800 0.082 0.000 1.095 98 F CA 1.038 59.064 58.000 0.044 0.000 1.249 98 F CB -0.815 38.193 39.000 0.012 0.000 0.995 98 F HN 0.148 nan 8.300 nan 0.000 0.480 99 A N 0.004 122.783 122.820 -0.069 0.000 1.883 99 A HA -0.293 4.036 4.320 0.016 0.000 0.217 99 A C 2.270 179.794 177.584 -0.099 0.000 1.186 99 A CA 2.039 54.007 52.037 -0.114 0.000 0.624 99 A CB -1.154 17.868 19.000 0.035 0.000 0.822 99 A HN 0.638 nan 8.150 nan 0.000 0.444 100 E N -0.540 119.622 120.200 -0.064 0.000 2.046 100 E HA -0.222 4.137 4.350 0.016 0.000 0.190 100 E C 2.136 178.678 176.600 -0.096 0.000 0.982 100 E CA 1.236 57.603 56.400 -0.055 0.000 0.800 100 E CB -0.201 29.483 29.700 -0.026 0.000 0.756 100 E HN 0.754 nan 8.360 nan 0.000 0.449 101 Q N -0.429 119.306 119.800 -0.109 0.000 2.172 101 Q HA -0.124 4.226 4.340 0.016 0.000 0.200 101 Q C 1.987 177.878 176.000 -0.181 0.000 0.964 101 Q CA 1.066 56.801 55.803 -0.113 0.000 0.855 101 Q CB -0.213 28.495 28.738 -0.050 0.000 0.918 101 Q HN 0.338 nan 8.270 nan 0.000 0.444 102 F N 1.034 120.689 119.950 -0.492 0.000 2.091 102 F HA -0.252 4.283 4.527 0.013 0.000 0.299 102 F C 1.861 177.500 175.800 -0.268 0.000 1.103 102 F CA 1.290 58.977 58.000 -0.522 0.000 1.228 102 F CB -0.374 38.072 39.000 -0.924 0.000 0.984 102 F HN -0.200 nan 8.300 nan 0.000 0.477 103 V N 0.592 120.189 119.914 -0.528 0.000 2.427 103 V HA -0.235 3.895 4.120 0.016 0.000 0.248 103 V C 2.760 178.605 176.094 -0.415 0.000 1.051 103 V CA 1.564 63.529 62.300 -0.557 0.000 1.048 103 V CB -1.531 30.157 31.823 -0.224 0.000 0.666 103 V HN 0.531 nan 8.190 nan 0.000 0.456 104 A N -0.483 122.165 122.820 -0.287 0.000 1.873 104 A HA -0.270 4.059 4.320 0.016 0.000 0.215 104 A C 2.180 179.633 177.584 -0.220 0.000 1.186 104 A CA 1.848 53.764 52.037 -0.202 0.000 0.616 104 A CB -0.453 18.463 19.000 -0.139 0.000 0.823 104 A HN 0.602 nan 8.150 nan 0.000 0.442 105 Q N -0.579 119.074 119.800 -0.245 0.000 2.124 105 Q HA -0.064 4.286 4.340 0.016 0.000 0.202 105 Q C 2.381 178.223 176.000 -0.263 0.000 0.977 105 Q CA 1.329 57.006 55.803 -0.210 0.000 0.850 105 Q CB -0.388 28.257 28.738 -0.154 0.000 0.901 105 Q HN 0.678 nan 8.270 nan 0.000 0.429 106 A N 1.022 123.594 122.820 -0.413 0.000 1.898 106 A HA -0.091 4.238 4.320 0.016 0.000 0.216 106 A C 2.284 179.713 177.584 -0.258 0.000 1.181 106 A CA 1.543 53.345 52.037 -0.391 0.000 0.620 106 A CB -1.219 17.363 19.000 -0.696 0.000 0.819 106 A HN 0.467 nan 8.150 nan 0.000 0.442 107 G N 0.812 109.459 108.800 -0.255 0.000 2.459 107 G HA2 -0.335 3.634 3.960 0.016 0.000 0.217 107 G HA3 -0.335 3.634 3.960 0.016 0.000 0.217 107 G C 1.657 176.467 174.900 -0.149 0.000 1.183 107 G CA 1.447 46.442 45.100 -0.175 0.000 0.776 107 G HN 0.756 nan 8.290 nan 0.000 0.552 108 K N 0.255 120.564 120.400 -0.152 0.000 2.097 108 K HA 0.110 4.439 4.320 0.016 0.000 0.206 108 K C 2.415 178.931 176.600 -0.140 0.000 1.049 108 K CA 1.026 57.235 56.287 -0.129 0.000 0.933 108 K CB -0.461 31.968 32.500 -0.117 0.000 0.717 108 K HN 0.348 nan 8.250 nan 0.000 0.442 109 L N 0.536 121.652 121.223 -0.177 0.000 2.046 109 L HA -0.081 4.268 4.340 0.016 0.000 0.208 109 L C 2.634 179.417 176.870 -0.145 0.000 1.077 109 L CA 1.423 56.129 54.840 -0.223 0.000 0.747 109 L CB -0.201 41.651 42.059 -0.344 0.000 0.896 109 L HN 0.310 nan 8.230 nan 0.000 0.432 110 M N -1.555 117.974 119.600 -0.119 0.000 2.509 110 M HA 0.150 4.639 4.480 0.016 0.000 0.250 110 M C 1.300 177.497 176.300 -0.173 0.000 1.132 110 M CA 0.761 55.986 55.300 -0.123 0.000 1.080 110 M CB 0.399 32.946 32.600 -0.088 0.000 1.408 110 M HN 0.398 nan 8.290 nan 0.000 0.484 111 G N 1.272 109.992 108.800 -0.134 0.000 2.143 111 G HA2 -0.104 3.866 3.960 0.016 0.000 0.248 111 G HA3 -0.104 3.866 3.960 0.016 0.000 0.248 111 G C 0.274 175.109 174.900 -0.109 0.000 0.991 111 G CA 0.031 45.061 45.100 -0.117 0.000 0.689 111 G HN 0.824 nan 8.290 nan 0.000 0.522 112 G N -1.898 106.837 108.800 -0.110 0.000 2.359 112 G HA2 0.560 4.529 3.960 0.016 0.000 0.293 112 G HA3 0.560 4.529 3.960 0.016 0.000 0.293 112 G C -1.861 172.990 174.900 -0.081 0.000 1.300 112 G CA -0.007 45.038 45.100 -0.090 0.000 0.888 112 G HN 1.594 nan 8.290 nan 0.000 0.541 113 L N 0.093 121.280 121.223 -0.059 0.000 2.562 113 L HA 0.656 5.006 4.340 0.016 0.000 0.266 113 L C -0.272 176.587 176.870 -0.019 0.000 0.949 113 L CA -0.486 54.330 54.840 -0.040 0.000 0.879 113 L CB 1.982 44.010 42.059 -0.051 0.000 1.278 113 L HN 0.639 nan 8.230 nan 0.000 0.404 114 D N 3.716 124.116 120.400 0.000 0.000 2.394 114 D HA 0.195 4.845 4.640 0.016 0.000 0.226 114 D C 0.013 176.326 176.300 0.021 0.000 0.990 114 D CA 0.701 54.708 54.000 0.012 0.000 0.902 114 D CB 0.832 41.647 40.800 0.025 0.000 1.038 114 D HN 0.453 nan 8.370 nan 0.000 0.499 115 M N 1.108 120.724 119.600 0.026 0.000 2.371 115 M HA 0.322 4.812 4.480 0.016 0.000 0.287 115 M C -2.243 174.073 176.300 0.027 0.000 1.149 115 M CA -0.785 54.532 55.300 0.029 0.000 0.929 115 M CB 2.763 35.386 32.600 0.038 0.000 1.683 115 M HN -0.181 nan 8.290 nan 0.000 0.470 116 L N 6.385 127.620 121.223 0.020 0.000 2.319 116 L HA 0.644 4.994 4.340 0.016 0.000 0.281 116 L C -1.705 175.157 176.870 -0.013 0.000 1.005 116 L CA -0.117 54.733 54.840 0.016 0.000 0.828 116 L CB 1.315 43.387 42.059 0.021 0.000 1.227 116 L HN 0.692 nan 8.230 nan 0.000 0.415 117 I N 6.728 127.293 120.570 -0.008 0.000 2.359 117 I HA 0.292 4.472 4.170 0.016 0.000 0.284 117 I C -0.746 175.318 176.117 -0.089 0.000 1.018 117 I CA -0.433 60.841 61.300 -0.043 0.000 1.173 117 I CB 1.082 39.075 38.000 -0.011 0.000 1.326 117 I HN 0.452 nan 8.210 nan 0.000 0.462 118 L N 6.383 127.476 121.223 -0.216 0.000 2.264 118 L HA 0.351 4.701 4.340 0.016 0.000 0.287 118 L C 0.506 177.145 176.870 -0.386 0.000 1.039 118 L CA -0.015 54.529 54.840 -0.495 0.000 0.829 118 L CB 0.691 42.203 42.059 -0.911 0.000 1.211 118 L HN 0.612 nan 8.230 nan 0.000 0.427 119 N N 0.648 119.235 118.700 -0.189 0.000 2.166 119 N HA -0.035 4.714 4.740 0.016 0.000 0.222 119 N C 0.544 176.105 175.510 0.085 0.000 1.282 119 N CA -0.338 52.712 53.050 -0.000 0.000 0.890 119 N CB 0.527 39.022 38.487 0.013 0.000 1.114 119 N HN 0.625 nan 8.380 nan 0.000 0.494 120 H N 0.043 119.182 119.070 0.115 0.000 2.745 120 H HA 0.385 4.949 4.556 0.014 0.000 0.373 120 H C -0.625 174.851 175.328 0.247 0.000 1.226 120 H CA -0.026 56.111 56.048 0.149 0.000 1.435 120 H CB 1.034 30.859 29.762 0.104 0.000 1.461 120 H HN 0.138 nan 8.280 nan 0.000 0.616 121 I N 0.262 120.987 120.570 0.259 0.000 2.787 121 I HA 0.105 4.284 4.170 0.016 0.000 0.294 121 I C -0.493 175.747 176.117 0.204 0.000 1.365 121 I CA -0.159 61.253 61.300 0.187 0.000 1.029 121 I CB 2.449 40.556 38.000 0.178 0.000 1.313 121 I HN 0.863 nan 8.210 nan 0.000 0.431 122 T N 4.184 118.851 114.554 0.188 0.000 2.907 122 T HA 0.311 4.670 4.350 0.016 0.000 0.298 122 T C -0.162 174.648 174.700 0.182 0.000 1.017 122 T CA -0.289 61.915 62.100 0.174 0.000 1.118 122 T CB -0.075 68.890 68.868 0.162 0.000 0.948 122 T HN 0.712 nan 8.240 nan 0.000 0.531 123 N N 2.576 121.364 118.700 0.147 0.000 2.357 123 N HA 0.161 4.911 4.740 0.016 0.000 0.257 123 N C -0.719 174.884 175.510 0.156 0.000 1.250 123 N CA 0.044 53.164 53.050 0.118 0.000 0.862 123 N CB 0.299 38.827 38.487 0.069 0.000 1.066 123 N HN 0.387 nan 8.380 nan 0.000 0.468 124 T N 0.276 114.894 114.554 0.105 0.000 2.952 124 T HA 0.637 4.997 4.350 0.016 0.000 0.305 124 T C -0.848 173.843 174.700 -0.015 0.000 1.064 124 T CA -0.898 61.260 62.100 0.095 0.000 1.008 124 T CB 1.204 70.160 68.868 0.147 0.000 1.078 124 T HN 0.727 nan 8.240 nan 0.000 0.459 125 S N 1.837 117.510 115.700 -0.046 0.000 2.599 125 S HA 0.752 5.232 4.470 0.016 0.000 0.287 125 S C -0.692 173.878 174.600 -0.050 0.000 1.105 125 S CA -1.096 57.070 58.200 -0.058 0.000 0.899 125 S CB 0.786 63.954 63.200 -0.052 0.000 1.100 125 S HN 0.599 nan 8.310 nan 0.000 0.482 126 L N 2.762 123.954 121.223 -0.051 0.000 2.456 126 L HA 0.390 4.739 4.340 0.016 0.000 0.277 126 L C 0.092 176.956 176.870 -0.010 0.000 1.124 126 L CA 0.104 54.924 54.840 -0.033 0.000 0.880 126 L CB -0.472 41.562 42.059 -0.040 0.000 1.192 126 L HN 0.635 nan 8.230 nan 0.000 0.463 127 N N 3.871 122.577 118.700 0.010 0.000 2.405 127 N HA 0.404 5.154 4.740 0.016 0.000 0.274 127 N C -0.983 174.537 175.510 0.018 0.000 1.170 127 N CA -0.839 52.219 53.050 0.014 0.000 0.848 127 N CB 2.353 40.845 38.487 0.008 0.000 1.629 127 N HN 0.323 nan 8.380 nan 0.000 0.481 128 L N 1.436 122.646 121.223 -0.022 0.000 2.499 128 L HA 0.138 4.488 4.340 0.016 0.000 0.273 128 L C 0.303 177.055 176.870 -0.198 0.000 1.195 128 L CA -0.002 54.768 54.840 -0.116 0.000 0.882 128 L CB -0.060 41.876 42.059 -0.205 0.000 1.133 128 L HN 0.475 nan 8.230 nan 0.000 0.483 129 F N 3.759 123.562 119.950 -0.245 0.000 2.495 129 F HA 0.107 4.642 4.527 0.014 0.000 0.365 129 F C 1.019 176.608 175.800 -0.351 0.000 1.090 129 F CA 0.388 58.279 58.000 -0.181 0.000 1.235 129 F CB 0.239 39.194 39.000 -0.076 0.000 1.119 129 F HN 0.447 nan 8.300 nan 0.000 0.562 130 H N 3.064 121.634 119.070 -0.834 0.000 2.074 130 H HA 0.131 4.696 4.556 0.015 0.000 0.198 130 H C 0.277 175.095 175.328 -0.850 0.000 0.938 130 H CA 0.909 56.597 56.048 -0.600 0.000 1.125 130 H CB 0.478 30.067 29.762 -0.288 0.000 1.195 130 H HN 0.664 nan 8.280 nan 0.000 0.430 131 D N -0.154 119.870 120.400 -0.626 0.000 2.783 131 D HA -0.026 4.624 4.640 0.016 0.000 0.306 131 D C -0.577 175.619 176.300 -0.172 0.000 1.633 131 D CA -0.174 53.598 54.000 -0.380 0.000 0.796 131 D CB -0.561 40.163 40.800 -0.127 0.000 1.230 131 D HN -0.058 nan 8.370 nan 0.000 0.441 132 D N 1.203 121.491 120.400 -0.187 0.000 2.558 132 D HA 0.218 4.867 4.640 0.016 0.000 0.221 132 D C 1.349 177.827 176.300 0.297 0.000 1.143 132 D CA -0.303 53.762 54.000 0.107 0.000 1.010 132 D CB 0.002 40.888 40.800 0.143 0.000 1.068 132 D HN 0.279 nan 8.370 nan 0.000 0.511 133 I N 1.252 121.968 120.570 0.244 0.000 2.493 133 I HA -0.218 3.961 4.170 0.016 0.000 0.254 133 I C 2.321 178.555 176.117 0.194 0.000 1.160 133 I CA 0.572 62.009 61.300 0.228 0.000 1.445 133 I CB -0.198 37.901 38.000 0.165 0.000 1.086 133 I HN 0.491 nan 8.210 nan 0.000 0.433 134 H N 0.622 119.771 119.070 0.131 0.000 2.321 134 H HA -0.259 4.307 4.556 0.017 0.000 0.300 134 H C 2.205 177.623 175.328 0.151 0.000 1.087 134 H CA 2.057 58.176 56.048 0.117 0.000 1.319 134 H CB -0.155 29.670 29.762 0.105 0.000 1.379 134 H HN 0.464 nan 8.280 nan 0.000 0.501 135 H N 0.119 119.301 119.070 0.186 0.000 2.389 135 H HA -0.066 4.500 4.556 0.017 0.000 0.299 135 H C 2.341 177.718 175.328 0.082 0.000 1.081 135 H CA 1.253 57.383 56.048 0.138 0.000 1.345 135 H CB 0.391 30.264 29.762 0.185 0.000 1.393 135 H HN 0.191 nan 8.280 nan 0.000 0.520 136 V N 1.195 121.120 119.914 0.018 0.000 2.295 136 V HA -0.236 3.894 4.120 0.016 0.000 0.246 136 V C 2.761 178.786 176.094 -0.115 0.000 1.049 136 V CA 2.086 64.340 62.300 -0.077 0.000 1.024 136 V CB -0.621 31.205 31.823 0.006 0.000 0.648 136 V HN 0.358 nan 8.190 nan 0.000 0.447 137 R N 0.401 120.856 120.500 -0.075 0.000 2.073 137 R HA -0.200 4.149 4.340 0.016 0.000 0.234 137 R C 2.472 178.698 176.300 -0.124 0.000 1.134 137 R CA 2.039 58.087 56.100 -0.086 0.000 0.952 137 R CB -0.300 29.957 30.300 -0.071 0.000 0.850 137 R HN 0.449 nan 8.270 nan 0.000 0.433 138 K N -0.127 120.153 120.400 -0.201 0.000 2.097 138 K HA -0.088 4.241 4.320 0.016 0.000 0.206 138 K C 1.918 178.458 176.600 -0.100 0.000 1.049 138 K CA 1.766 57.955 56.287 -0.163 0.000 0.933 138 K CB 0.031 32.415 32.500 -0.194 0.000 0.717 138 K HN 0.141 nan 8.250 nan 0.000 0.442 139 S N 0.945 116.532 115.700 -0.189 0.000 2.368 139 S HA -0.164 4.316 4.470 0.016 0.000 0.225 139 S C 1.753 176.302 174.600 -0.085 0.000 1.030 139 S CA 1.426 59.527 58.200 -0.165 0.000 0.999 139 S CB -0.190 62.828 63.200 -0.303 0.000 0.844 139 S HN 0.264 nan 8.310 nan 0.000 0.459 140 M N 1.447 121.001 119.600 -0.076 0.000 2.229 140 M HA -0.022 4.467 4.480 0.016 0.000 0.264 140 M C 1.841 178.184 176.300 0.071 0.000 1.063 140 M CA 1.230 56.534 55.300 0.007 0.000 1.114 140 M CB -0.294 32.304 32.600 -0.004 0.000 1.387 140 M HN 0.076 nan 8.290 nan 0.000 0.420 141 E N -0.916 119.297 120.200 0.021 0.000 2.046 141 E HA -0.100 4.260 4.350 0.016 0.000 0.190 141 E C 2.130 178.764 176.600 0.057 0.000 0.982 141 E CA 1.468 57.885 56.400 0.027 0.000 0.800 141 E CB -0.454 29.252 29.700 0.009 0.000 0.756 141 E HN 0.349 nan 8.360 nan 0.000 0.449 142 V N 2.385 122.341 119.914 0.071 0.000 2.346 142 V HA -0.158 3.971 4.120 0.016 0.000 0.244 142 V C 1.653 177.829 176.094 0.136 0.000 1.037 142 V CA 1.499 63.894 62.300 0.157 0.000 1.029 142 V CB -0.406 31.510 31.823 0.155 0.000 0.663 142 V HN 0.165 nan 8.190 nan 0.000 0.454 143 N N -1.005 117.680 118.700 -0.025 0.000 2.415 143 N HA 0.018 4.767 4.740 0.016 0.000 0.176 143 N C 1.290 176.492 175.510 -0.513 0.000 1.042 143 N CA 0.931 53.819 53.050 -0.270 0.000 0.902 143 N CB 0.139 38.497 38.487 -0.215 0.000 0.986 143 N HN 0.574 nan 8.380 nan 0.000 0.447 144 F N 0.236 119.965 119.950 -0.368 0.000 2.362 144 F HA 0.349 4.883 4.527 0.012 0.000 0.264 144 F C 1.790 177.507 175.800 -0.138 0.000 0.905 144 F CA -0.167 57.647 58.000 -0.309 0.000 1.142 144 F CB -0.543 38.327 39.000 -0.217 0.000 1.250 144 F HN -0.225 nan 8.300 nan 0.000 0.771 145 L N 1.018 121.954 121.223 -0.477 0.000 2.013 145 L HA -0.258 4.092 4.340 0.016 0.000 0.212 145 L C 2.780 179.505 176.870 -0.243 0.000 1.073 145 L CA 2.111 56.636 54.840 -0.525 0.000 0.753 145 L CB -0.706 41.232 42.059 -0.202 0.000 0.890 145 L HN 0.504 nan 8.230 nan 0.000 0.432 146 S N -1.312 114.391 115.700 0.005 0.000 2.400 146 S HA -0.262 4.218 4.470 0.016 0.000 0.232 146 S C 1.936 176.686 174.600 0.250 0.000 1.025 146 S CA 1.203 59.504 58.200 0.168 0.000 0.993 146 S CB -0.813 62.597 63.200 0.349 0.000 0.808 146 S HN 0.357 nan 8.310 nan 0.000 0.478 147 Y N 1.822 122.115 120.300 -0.011 0.000 2.293 147 Y HA 0.046 4.604 4.550 0.014 0.000 0.291 147 Y C 2.735 178.672 175.900 0.062 0.000 1.137 147 Y CA 0.023 58.164 58.100 0.068 0.000 1.202 147 Y CB -0.916 37.614 38.460 0.116 0.000 0.990 147 Y HN 0.166 nan 8.280 nan 0.000 0.537 148 V N -1.444 118.423 119.914 -0.080 0.000 2.379 148 V HA -0.212 3.917 4.120 0.016 0.000 0.245 148 V C 2.287 178.330 176.094 -0.084 0.000 1.044 148 V CA 1.337 63.471 62.300 -0.276 0.000 1.036 148 V CB -0.904 30.427 31.823 -0.821 0.000 0.664 148 V HN 0.172 nan 8.190 nan 0.000 0.453 149 V N -0.046 119.827 119.914 -0.069 0.000 2.295 149 V HA -0.264 3.866 4.120 0.016 0.000 0.246 149 V C 2.351 178.465 176.094 0.034 0.000 1.049 149 V CA 1.967 64.259 62.300 -0.014 0.000 1.024 149 V CB -0.575 31.244 31.823 -0.006 0.000 0.648 149 V HN 0.431 nan 8.190 nan 0.000 0.447 150 L N -0.383 120.884 121.223 0.073 0.000 2.042 150 L HA -0.201 4.148 4.340 0.016 0.000 0.210 150 L C 2.639 179.565 176.870 0.093 0.000 1.076 150 L CA 2.066 56.958 54.840 0.088 0.000 0.749 150 L CB -0.920 41.203 42.059 0.107 0.000 0.893 150 L HN 0.348 nan 8.230 nan 0.000 0.432 151 T N -0.837 113.804 114.554 0.144 0.000 2.737 151 T HA -0.146 4.214 4.350 0.016 0.000 0.265 151 T C 2.001 176.785 174.700 0.140 0.000 1.038 151 T CA 1.304 63.522 62.100 0.196 0.000 1.144 151 T CB -0.172 68.909 68.868 0.354 0.000 0.866 151 T HN 0.040 nan 8.240 nan 0.000 0.434 152 V N 1.781 121.758 119.914 0.105 0.000 2.287 152 V HA -0.208 3.922 4.120 0.016 0.000 0.248 152 V C 2.867 178.987 176.094 0.043 0.000 1.053 152 V CA 1.853 64.199 62.300 0.076 0.000 1.027 152 V CB -1.151 30.702 31.823 0.049 0.000 0.646 152 V HN 0.538 nan 8.190 nan 0.000 0.447 153 A N -0.512 122.323 122.820 0.026 0.000 1.969 153 A HA -0.008 4.322 4.320 0.016 0.000 0.218 153 A C 2.271 179.845 177.584 -0.016 0.000 1.169 153 A CA 1.957 53.990 52.037 -0.006 0.000 0.635 153 A CB -0.493 18.492 19.000 -0.024 0.000 0.810 153 A HN 0.589 nan 8.150 nan 0.000 0.445 154 A N -1.277 121.547 122.820 0.006 0.000 2.095 154 A HA 0.288 4.618 4.320 0.016 0.000 0.212 154 A C 1.909 179.496 177.584 0.005 0.000 1.162 154 A CA 0.921 52.955 52.037 -0.005 0.000 0.753 154 A CB -0.366 18.642 19.000 0.014 0.000 0.840 154 A HN 0.442 nan 8.150 nan 0.000 0.468 155 L N 0.568 121.808 121.223 0.029 0.000 2.079 155 L HA -0.039 4.310 4.340 0.016 0.000 0.210 155 L C -0.848 176.010 176.870 -0.021 0.000 1.081 155 L CA 2.126 56.978 54.840 0.021 0.000 0.752 155 L CB -0.980 41.106 42.059 0.045 0.000 0.896 155 L HN 0.152 nan 8.230 nan 0.000 0.433 156 P HA -0.192 nan 4.420 nan 0.000 0.215 156 P C 1.997 179.272 177.300 -0.041 0.000 1.157 156 P CA 1.803 64.881 63.100 -0.037 0.000 0.874 156 P CB -0.058 31.622 31.700 -0.033 0.000 0.790 157 M N -1.719 117.856 119.600 -0.041 0.000 2.132 157 M HA -0.118 4.372 4.480 0.016 0.000 0.263 157 M C 2.065 178.343 176.300 -0.036 0.000 1.065 157 M CA 1.639 56.913 55.300 -0.044 0.000 1.122 157 M CB -0.820 31.748 32.600 -0.054 0.000 1.365 157 M HN -0.083 nan 8.290 nan 0.000 0.411 158 L N -0.313 120.894 121.223 -0.027 0.000 2.141 158 L HA -0.203 4.147 4.340 0.016 0.000 0.209 158 L C 2.310 179.159 176.870 -0.035 0.000 1.094 158 L CA 1.209 56.038 54.840 -0.018 0.000 0.763 158 L CB -0.539 41.524 42.059 0.006 0.000 0.908 158 L HN 0.282 nan 8.230 nan 0.000 0.437 159 K N -0.271 120.097 120.400 -0.054 0.000 2.057 159 K HA -0.169 4.160 4.320 0.016 0.000 0.206 159 K C 2.171 178.739 176.600 -0.053 0.000 1.050 159 K CA 1.164 57.407 56.287 -0.072 0.000 0.935 159 K CB -0.043 32.404 32.500 -0.088 0.000 0.715 159 K HN 0.353 nan 8.250 nan 0.000 0.439 160 Q N 0.054 119.827 119.800 -0.045 0.000 2.119 160 Q HA -0.106 4.244 4.340 0.016 0.000 0.201 160 Q C 1.879 177.860 176.000 -0.032 0.000 0.972 160 Q CA 1.735 57.516 55.803 -0.038 0.000 0.847 160 Q CB 0.046 28.762 28.738 -0.038 0.000 0.903 160 Q HN 0.301 nan 8.270 nan 0.000 0.433 161 S N 0.008 115.691 115.700 -0.029 0.000 2.575 161 S HA 0.038 4.518 4.470 0.016 0.000 0.215 161 S C 0.226 174.817 174.600 -0.015 0.000 0.966 161 S CA -0.371 57.817 58.200 -0.021 0.000 0.911 161 S CB -0.002 63.187 63.200 -0.018 0.000 0.780 161 S HN 0.256 nan 8.310 nan 0.000 0.514 162 N N 2.181 120.868 118.700 -0.021 0.000 2.689 162 N HA -0.127 4.623 4.740 0.016 0.000 0.263 162 N C 0.528 176.037 175.510 -0.002 0.000 0.987 162 N CA 0.938 53.979 53.050 -0.016 0.000 0.782 162 N CB -1.460 37.020 38.487 -0.012 0.000 0.903 162 N HN 0.702 nan 8.380 nan 0.000 0.547 163 G N -0.677 108.123 108.800 0.000 0.000 2.546 163 G HA2 0.566 4.536 3.960 0.016 0.000 0.239 163 G HA3 0.566 4.536 3.960 0.016 0.000 0.239 163 G C -0.337 174.581 174.900 0.030 0.000 1.476 163 G CA -0.134 44.975 45.100 0.014 0.000 1.064 163 G HN 0.251 nan 8.290 nan 0.000 0.561 164 S N -1.164 114.558 115.700 0.036 0.000 2.536 164 S HA 0.497 4.977 4.470 0.016 0.000 0.271 164 S C -0.942 173.684 174.600 0.043 0.000 1.134 164 S CA -0.328 57.898 58.200 0.044 0.000 0.897 164 S CB 1.649 64.870 63.200 0.034 0.000 1.094 164 S HN 0.458 nan 8.310 nan 0.000 0.473 165 I N 2.315 122.916 120.570 0.051 0.000 2.378 165 I HA 0.492 4.672 4.170 0.016 0.000 0.291 165 I C -0.898 175.193 176.117 -0.043 0.000 0.992 165 I CA -0.891 60.420 61.300 0.018 0.000 1.154 165 I CB 1.706 39.748 38.000 0.070 0.000 1.315 165 I HN 0.252 nan 8.210 nan 0.000 0.448 166 V N 7.126 126.993 119.914 -0.078 0.000 2.417 166 V HA 0.411 4.540 4.120 0.016 0.000 0.291 166 V C -0.128 175.871 176.094 -0.159 0.000 1.024 166 V CA -0.685 61.556 62.300 -0.100 0.000 0.861 166 V CB 1.944 33.728 31.823 -0.064 0.000 0.985 166 V HN 0.399 nan 8.190 nan 0.000 0.436 167 V N 5.589 125.396 119.914 -0.178 0.000 2.409 167 V HA 0.394 4.523 4.120 0.016 0.000 0.291 167 V C -0.133 175.935 176.094 -0.043 0.000 1.020 167 V CA -0.641 61.558 62.300 -0.169 0.000 0.848 167 V CB 1.960 33.566 31.823 -0.362 0.000 0.990 167 V HN 0.616 nan 8.190 nan 0.000 0.430 168 V N 4.509 124.445 119.914 0.037 0.000 2.368 168 V HA 0.449 4.578 4.120 0.016 0.000 0.266 168 V C 0.496 176.628 176.094 0.063 0.000 1.045 168 V CA 0.437 62.765 62.300 0.047 0.000 0.899 168 V CB 1.101 32.952 31.823 0.048 0.000 1.006 168 V HN 0.951 nan 8.190 nan 0.000 0.470 169 S N 3.460 119.183 115.700 0.038 0.000 3.012 169 S HA 0.820 5.300 4.470 0.016 0.000 0.254 169 S C -0.173 174.464 174.600 0.061 0.000 1.030 169 S CA -0.043 58.166 58.200 0.016 0.000 1.053 169 S CB 1.841 65.032 63.200 -0.014 0.000 1.286 169 S HN 0.816 nan 8.310 nan 0.000 0.633 170 S N -0.394 115.343 115.700 0.061 0.000 2.543 170 S HA 0.385 4.865 4.470 0.016 0.000 0.274 170 S C 0.041 174.705 174.600 0.105 0.000 1.149 170 S CA -0.561 57.710 58.200 0.118 0.000 0.866 170 S CB 1.051 64.375 63.200 0.207 0.000 1.111 170 S HN 0.613 nan 8.310 nan 0.000 0.457 171 L N 4.181 125.473 121.223 0.114 0.000 2.129 171 L HA 0.126 4.476 4.340 0.016 0.000 0.212 171 L C 2.324 179.339 176.870 0.241 0.000 1.087 171 L CA 2.831 57.752 54.840 0.135 0.000 0.757 171 L CB -0.927 41.208 42.059 0.127 0.000 0.896 171 L HN 0.909 nan 8.230 nan 0.000 0.434 172 A N -1.276 121.707 122.820 0.272 0.000 2.235 172 A HA 0.199 4.528 4.320 0.016 0.000 0.208 172 A C 2.000 179.810 177.584 0.377 0.000 1.172 172 A CA 0.762 53.059 52.037 0.434 0.000 0.786 172 A CB -1.024 18.221 19.000 0.408 0.000 0.804 172 A HN 0.488 nan 8.150 nan 0.000 0.479 173 G N -1.467 107.413 108.800 0.133 0.000 3.141 173 G HA2 0.172 4.142 3.960 0.016 0.000 0.218 173 G HA3 0.172 4.142 3.960 0.016 0.000 0.218 173 G C 1.202 175.672 174.900 -0.717 0.000 1.170 173 G CA 0.120 45.129 45.100 -0.152 0.000 0.769 173 G HN 0.299 nan 8.290 nan 0.000 0.546 174 K N -0.717 119.471 120.400 -0.353 0.000 2.511 174 K HA 0.278 4.608 4.320 0.016 0.000 0.206 174 K C -0.199 176.390 176.600 -0.019 0.000 1.333 174 K CA 0.200 56.270 56.287 -0.361 0.000 0.957 174 K CB 1.623 34.038 32.500 -0.143 0.000 1.172 174 K HN 0.112 nan 8.250 nan 0.000 0.547 175 V N 1.367 121.385 119.914 0.173 0.000 2.735 175 V HA 0.509 4.638 4.120 0.016 0.000 0.310 175 V C -0.851 175.330 176.094 0.145 0.000 1.061 175 V CA -1.408 60.965 62.300 0.123 0.000 0.913 175 V CB 1.819 33.646 31.823 0.008 0.000 1.005 175 V HN 0.202 nan 8.190 nan 0.000 0.428 176 A N 4.193 126.994 122.820 -0.032 0.000 2.404 176 A HA 0.643 4.972 4.320 0.016 0.000 0.273 176 A C -1.128 176.281 177.584 -0.291 0.000 1.144 176 A CA 0.297 52.286 52.037 -0.080 0.000 0.806 176 A CB -0.331 18.610 19.000 -0.099 0.000 1.080 176 A HN 0.701 nan 8.150 nan 0.000 0.509 177 Y N 2.809 123.144 120.300 0.058 0.000 2.462 177 Y HA 0.520 5.079 4.550 0.015 0.000 0.346 177 Y C -1.879 174.036 175.900 0.024 0.000 0.976 177 Y CA -2.054 56.070 58.100 0.041 0.000 1.044 177 Y CB 1.876 40.368 38.460 0.053 0.000 1.230 177 Y HN 0.570 nan 8.280 nan 0.000 0.455 178 P HA 0.158 nan 4.420 nan 0.000 0.274 178 P C 0.019 177.378 177.300 0.098 0.000 1.246 178 P CA -0.131 63.026 63.100 0.095 0.000 0.795 178 P CB 0.986 32.725 31.700 0.066 0.000 1.006 179 M N -2.134 117.507 119.600 0.069 0.000 2.990 179 M HA -0.147 4.342 4.480 0.016 0.000 0.206 179 M C 0.351 176.694 176.300 0.072 0.000 0.594 179 M CA 1.107 56.441 55.300 0.057 0.000 0.787 179 M CB -2.986 29.634 32.600 0.034 0.000 2.812 179 M HN 0.359 nan 8.290 nan 0.000 0.300 180 V N -2.786 117.189 119.914 0.101 0.000 2.841 180 V HA 0.778 4.907 4.120 0.016 0.000 0.363 180 V C 1.561 177.755 176.094 0.165 0.000 1.330 180 V CA 0.340 62.723 62.300 0.139 0.000 1.207 180 V CB -0.063 31.842 31.823 0.138 0.000 1.318 180 V HN 0.329 nan 8.190 nan 0.000 0.603 181 A N 1.583 124.460 122.820 0.095 0.000 1.865 181 A HA 0.070 4.400 4.320 0.016 0.000 0.217 181 A C 2.384 179.943 177.584 -0.041 0.000 1.191 181 A CA 2.523 54.547 52.037 -0.020 0.000 0.623 181 A CB -0.696 18.232 19.000 -0.120 0.000 0.826 181 A HN 1.196 nan 8.150 nan 0.000 0.444 182 A N -1.844 120.986 122.820 0.017 0.000 1.898 182 A HA -0.043 4.286 4.320 0.016 0.000 0.216 182 A C 2.152 179.734 177.584 -0.005 0.000 1.181 182 A CA 1.601 53.611 52.037 -0.045 0.000 0.620 182 A CB -0.837 18.126 19.000 -0.061 0.000 0.819 182 A HN 0.732 nan 8.150 nan 0.000 0.442 183 Y N 1.394 121.684 120.300 -0.017 0.000 2.097 183 Y HA -0.238 4.322 4.550 0.016 0.000 0.282 183 Y C 2.733 178.648 175.900 0.025 0.000 1.152 183 Y CA 2.092 60.197 58.100 0.008 0.000 1.136 183 Y CB -0.415 38.080 38.460 0.058 0.000 0.975 183 Y HN 0.300 nan 8.280 nan 0.000 0.498 184 S N 0.457 116.249 115.700 0.153 0.000 2.368 184 S HA -0.222 4.258 4.470 0.016 0.000 0.225 184 S C 2.265 176.889 174.600 0.040 0.000 1.030 184 S CA 1.065 59.347 58.200 0.137 0.000 0.999 184 S CB -0.905 62.401 63.200 0.176 0.000 0.844 184 S HN 0.659 nan 8.310 nan 0.000 0.459 185 A N 1.903 124.660 122.820 -0.105 0.000 1.908 185 A HA -0.154 4.176 4.320 0.016 0.000 0.218 185 A C 2.406 179.906 177.584 -0.141 0.000 1.181 185 A CA 2.209 54.147 52.037 -0.166 0.000 0.627 185 A CB -1.082 17.796 19.000 -0.202 0.000 0.818 185 A HN 0.640 nan 8.150 nan 0.000 0.445 186 S N -0.630 114.969 115.700 -0.170 0.000 2.383 186 S HA -0.131 4.349 4.470 0.016 0.000 0.227 186 S C 1.868 176.345 174.600 -0.205 0.000 1.026 186 S CA 1.346 59.422 58.200 -0.206 0.000 0.981 186 S CB -0.212 62.875 63.200 -0.188 0.000 0.818 186 S HN 0.450 nan 8.310 nan 0.000 0.472 187 K N 0.503 120.771 120.400 -0.219 0.000 2.116 187 K HA 0.170 4.500 4.320 0.016 0.000 0.203 187 K C 1.704 178.268 176.600 -0.060 0.000 1.052 187 K CA 0.674 56.846 56.287 -0.191 0.000 0.952 187 K CB -0.777 31.544 32.500 -0.300 0.000 0.729 187 K HN 0.449 nan 8.250 nan 0.000 0.446 188 F N 1.811 121.666 119.950 -0.158 0.000 2.126 188 F HA -0.230 4.305 4.527 0.014 0.000 0.299 188 F C 2.482 178.197 175.800 -0.141 0.000 1.096 188 F CA 1.469 59.401 58.000 -0.114 0.000 1.255 188 F CB -0.698 38.234 39.000 -0.114 0.000 0.997 188 F HN 0.033 nan 8.300 nan 0.000 0.479 189 A N 0.203 122.975 122.820 -0.081 0.000 1.883 189 A HA -0.195 4.135 4.320 0.016 0.000 0.217 189 A C 2.284 179.761 177.584 -0.178 0.000 1.186 189 A CA 1.718 53.523 52.037 -0.387 0.000 0.624 189 A CB -1.185 17.230 19.000 -0.975 0.000 0.822 189 A HN 0.398 nan 8.150 nan 0.000 0.444 190 L N -0.593 120.662 121.223 0.055 0.000 2.013 190 L HA -0.260 4.090 4.340 0.016 0.000 0.212 190 L C 2.519 179.614 176.870 0.374 0.000 1.073 190 L CA 1.853 56.931 54.840 0.397 0.000 0.753 190 L CB -0.668 41.526 42.059 0.225 0.000 0.890 190 L HN 0.428 nan 8.230 nan 0.000 0.432 191 D N 0.036 120.521 120.400 0.141 0.000 2.092 191 D HA -0.154 4.495 4.640 0.016 0.000 0.193 191 D C 2.082 178.453 176.300 0.117 0.000 0.994 191 D CA 1.616 55.669 54.000 0.089 0.000 0.828 191 D CB -0.260 40.499 40.800 -0.067 0.000 0.963 191 D HN 0.243 nan 8.370 nan 0.000 0.450 192 G N -0.561 108.292 108.800 0.089 0.000 2.446 192 G HA2 -0.295 3.674 3.960 0.016 0.000 0.217 192 G HA3 -0.295 3.674 3.960 0.016 0.000 0.217 192 G C 1.673 176.631 174.900 0.096 0.000 1.168 192 G CA 0.826 45.970 45.100 0.073 0.000 0.771 192 G HN 0.362 nan 8.290 nan 0.000 0.551 193 F N 0.344 120.313 119.950 0.033 0.000 2.098 193 F HA 0.174 4.713 4.527 0.019 0.000 0.294 193 F C 2.329 178.036 175.800 -0.155 0.000 1.107 193 F CA 1.175 59.150 58.000 -0.042 0.000 1.234 193 F CB -0.140 38.882 39.000 0.035 0.000 1.002 193 F HN 0.111 nan 8.300 nan 0.000 0.472 194 F N -0.151 119.926 119.950 0.212 0.000 2.259 194 F HA -0.117 4.420 4.527 0.017 0.000 0.298 194 F C 2.578 178.334 175.800 -0.073 0.000 1.088 194 F CA 1.273 59.312 58.000 0.066 0.000 1.358 194 F CB -0.776 38.326 39.000 0.170 0.000 1.040 194 F HN -0.138 nan 8.300 nan 0.000 0.505 195 S N -0.848 114.919 115.700 0.112 0.000 2.402 195 S HA -0.196 4.284 4.470 0.016 0.000 0.229 195 S C 2.248 176.802 174.600 -0.077 0.000 1.021 195 S CA 1.265 59.477 58.200 0.020 0.000 0.974 195 S CB -0.438 62.780 63.200 0.029 0.000 0.800 195 S HN 0.391 nan 8.310 nan 0.000 0.484 196 S N 2.160 117.770 115.700 -0.150 0.000 2.345 196 S HA -0.066 4.413 4.470 0.016 0.000 0.220 196 S C 1.988 176.399 174.600 -0.315 0.000 1.031 196 S CA 1.316 59.385 58.200 -0.218 0.000 0.996 196 S CB -0.531 62.517 63.200 -0.254 0.000 0.882 196 S HN 0.636 nan 8.310 nan 0.000 0.445 197 I N -0.421 119.851 120.570 -0.496 0.000 2.394 197 I HA -0.009 4.170 4.170 0.016 0.000 0.251 197 I C 2.531 178.257 176.117 -0.652 0.000 1.136 197 I CA 1.239 62.148 61.300 -0.651 0.000 1.425 197 I CB -0.551 36.921 38.000 -0.880 0.000 1.079 197 I HN 0.215 nan 8.210 nan 0.000 0.425 198 R N 1.902 122.186 120.500 -0.360 0.000 2.113 198 R HA -0.205 4.144 4.340 0.016 0.000 0.244 198 R C 2.285 178.525 176.300 -0.100 0.000 1.142 198 R CA 2.078 58.072 56.100 -0.177 0.000 0.953 198 R CB -0.169 30.103 30.300 -0.045 0.000 0.860 198 R HN 0.454 nan 8.270 nan 0.000 0.438 199 K N 0.052 120.389 120.400 -0.105 0.000 2.097 199 K HA -0.152 4.177 4.320 0.016 0.000 0.206 199 K C 2.050 178.629 176.600 -0.035 0.000 1.049 199 K CA 1.713 57.968 56.287 -0.054 0.000 0.933 199 K CB -0.052 32.413 32.500 -0.059 0.000 0.717 199 K HN 0.395 nan 8.250 nan 0.000 0.442 200 E N 0.012 120.163 120.200 -0.082 0.000 2.031 200 E HA -0.189 4.171 4.350 0.016 0.000 0.193 200 E C 1.995 178.685 176.600 0.150 0.000 0.994 200 E CA 1.201 57.598 56.400 -0.005 0.000 0.800 200 E CB -0.159 29.507 29.700 -0.057 0.000 0.752 200 E HN 0.282 nan 8.360 nan 0.000 0.447 201 Y N 0.972 121.260 120.300 -0.020 0.000 2.207 201 Y HA -0.192 4.367 4.550 0.015 0.000 0.287 201 Y C 2.760 178.658 175.900 -0.003 0.000 1.156 201 Y CA 0.792 58.889 58.100 -0.006 0.000 1.182 201 Y CB -1.159 37.305 38.460 0.007 0.000 0.979 201 Y HN 0.014 nan 8.280 nan 0.000 0.521 202 S N -0.379 115.418 115.700 0.163 0.000 2.365 202 S HA -0.154 4.326 4.470 0.016 0.000 0.225 202 S C 2.238 176.873 174.600 0.058 0.000 1.039 202 S CA 1.630 59.881 58.200 0.084 0.000 1.033 202 S CB -0.562 62.669 63.200 0.052 0.000 0.887 202 S HN 0.184 nan 8.310 nan 0.000 0.447 203 V N 0.941 120.887 119.914 0.054 0.000 2.379 203 V HA -0.036 4.094 4.120 0.016 0.000 0.245 203 V C 2.418 178.534 176.094 0.036 0.000 1.044 203 V CA 1.917 64.238 62.300 0.036 0.000 1.036 203 V CB -0.788 31.050 31.823 0.025 0.000 0.664 203 V HN 0.444 nan 8.190 nan 0.000 0.453 204 S N -0.813 114.918 115.700 0.053 0.000 2.555 204 S HA 0.005 4.484 4.470 0.016 0.000 0.230 204 S C 0.913 175.522 174.600 0.014 0.000 0.978 204 S CA 0.175 58.397 58.200 0.036 0.000 0.934 204 S CB -0.234 62.998 63.200 0.054 0.000 0.766 204 S HN 0.543 nan 8.310 nan 0.000 0.533 205 R N -0.088 120.425 120.500 0.022 0.000 3.531 205 R HA -0.122 4.228 4.340 0.016 0.000 0.280 205 R C -1.045 175.239 176.300 -0.027 0.000 1.130 205 R CA 0.084 56.187 56.100 0.005 0.000 0.757 205 R CB -2.430 27.868 30.300 -0.002 0.000 1.218 205 R HN 0.179 nan 8.270 nan 0.000 0.454 206 V N 2.034 121.918 119.914 -0.051 0.000 2.427 206 V HA 0.066 4.195 4.120 0.016 0.000 0.268 206 V C 0.979 177.009 176.094 -0.106 0.000 1.046 206 V CA -0.156 62.042 62.300 -0.170 0.000 0.970 206 V CB 1.269 32.805 31.823 -0.478 0.000 1.001 206 V HN 0.217 nan 8.190 nan 0.000 0.476 207 N N 4.728 123.378 118.700 -0.083 0.000 3.298 207 N HA 0.221 4.971 4.740 0.016 0.000 0.292 207 N C -0.827 174.670 175.510 -0.022 0.000 1.271 207 N CA 0.102 53.134 53.050 -0.029 0.000 1.184 207 N CB 1.244 39.718 38.487 -0.021 0.000 1.452 207 N HN 0.398 nan 8.380 nan 0.000 0.534 208 V N 0.919 120.835 119.914 0.003 0.000 2.482 208 V HA 0.221 4.351 4.120 0.016 0.000 0.295 208 V C 0.269 176.455 176.094 0.153 0.000 1.026 208 V CA -0.948 61.385 62.300 0.055 0.000 0.856 208 V CB 1.749 33.582 31.823 0.017 0.000 1.001 208 V HN 0.397 nan 8.190 nan 0.000 0.424 209 S N 5.762 121.527 115.700 0.107 0.000 2.601 209 S HA 0.772 5.252 4.470 0.016 0.000 0.271 209 S C -0.546 174.121 174.600 0.112 0.000 1.305 209 S CA -0.495 57.764 58.200 0.099 0.000 1.022 209 S CB 1.184 64.418 63.200 0.056 0.000 0.940 209 S HN 0.540 nan 8.310 nan 0.000 0.525 210 I N 1.840 122.466 120.570 0.093 0.000 2.468 210 I HA 0.278 4.457 4.170 0.016 0.000 0.285 210 I C -0.715 175.414 176.117 0.020 0.000 1.039 210 I CA -0.366 60.979 61.300 0.075 0.000 1.074 210 I CB 2.285 40.364 38.000 0.131 0.000 1.228 210 I HN 0.645 nan 8.210 nan 0.000 0.436 211 T N 6.918 121.458 114.554 -0.024 0.000 2.786 211 T HA 0.477 4.836 4.350 0.016 0.000 0.283 211 T C -0.602 174.057 174.700 -0.068 0.000 0.992 211 T CA -0.369 61.704 62.100 -0.045 0.000 0.954 211 T CB 1.518 70.357 68.868 -0.049 0.000 0.934 211 T HN 0.248 nan 8.240 nan 0.000 0.440 212 L N 4.099 125.291 121.223 -0.052 0.000 2.272 212 L HA 0.565 4.914 4.340 0.016 0.000 0.289 212 L C -0.729 176.122 176.870 -0.032 0.000 1.032 212 L CA -0.377 54.439 54.840 -0.040 0.000 0.810 212 L CB 0.347 42.404 42.059 -0.003 0.000 1.205 212 L HN 0.731 nan 8.230 nan 0.000 0.422 213 C N 4.881 124.173 119.300 -0.013 0.000 2.285 213 C HA 0.535 5.004 4.460 0.016 0.000 0.335 213 C C 0.144 175.182 174.990 0.080 0.000 1.267 213 C CA -1.062 57.969 59.018 0.021 0.000 1.762 213 C CB 0.302 28.049 27.740 0.012 0.000 2.365 213 C HN 0.544 nan 8.230 nan 0.000 0.527 214 V N 6.021 126.033 119.914 0.163 0.000 2.318 214 V HA 0.360 4.489 4.120 0.016 0.000 0.271 214 V C 0.023 176.243 176.094 0.209 0.000 1.030 214 V CA -0.056 62.363 62.300 0.198 0.000 0.844 214 V CB 0.396 32.388 31.823 0.282 0.000 1.015 214 V HN 0.699 nan 8.190 nan 0.000 0.460 215 L N 4.101 125.419 121.223 0.158 0.000 2.325 215 L HA 0.760 5.110 4.340 0.016 0.000 0.278 215 L C 1.074 178.012 176.870 0.114 0.000 1.023 215 L CA -0.327 54.614 54.840 0.169 0.000 0.811 215 L CB 1.621 43.777 42.059 0.161 0.000 1.249 215 L HN 0.680 nan 8.230 nan 0.000 0.431 216 G N 1.456 110.310 108.800 0.089 0.000 2.531 216 G HA2 0.349 4.319 3.960 0.016 0.000 0.253 216 G HA3 0.349 4.319 3.960 0.016 0.000 0.253 216 G C -0.685 174.223 174.900 0.014 0.000 1.439 216 G CA -0.668 44.446 45.100 0.024 0.000 1.056 216 G HN 0.405 nan 8.290 nan 0.000 0.555 217 L N 0.685 121.889 121.223 -0.032 0.000 2.418 217 L HA 0.344 4.694 4.340 0.016 0.000 0.274 217 L C -0.505 176.364 176.870 -0.003 0.000 1.135 217 L CA -0.273 54.531 54.840 -0.061 0.000 0.870 217 L CB 0.117 42.091 42.059 -0.142 0.000 1.154 217 L HN 0.126 nan 8.230 nan 0.000 0.462 218 I N 4.663 125.242 120.570 0.016 0.000 2.404 218 I HA 0.228 4.407 4.170 0.016 0.000 0.293 218 I C 0.221 176.351 176.117 0.021 0.000 0.992 218 I CA -0.727 60.612 61.300 0.064 0.000 1.149 218 I CB 1.394 39.450 38.000 0.094 0.000 1.315 218 I HN 0.626 nan 8.210 nan 0.000 0.446 219 D N 2.738 123.160 120.400 0.036 0.000 2.644 219 D HA -0.054 4.596 4.640 0.016 0.000 0.252 219 D C 0.613 176.920 176.300 0.012 0.000 1.254 219 D CA -0.248 53.764 54.000 0.019 0.000 0.884 219 D CB -0.718 40.105 40.800 0.037 0.000 1.034 219 D HN 0.584 nan 8.370 nan 0.000 0.473 220 T N -5.127 109.429 114.554 0.004 0.000 2.898 220 T HA 0.404 4.763 4.350 0.016 0.000 0.301 220 T C 1.477 176.172 174.700 -0.009 0.000 1.049 220 T CA 0.018 62.117 62.100 -0.002 0.000 1.095 220 T CB 1.137 70.004 68.868 -0.002 0.000 0.976 220 T HN 0.243 nan 8.240 nan 0.000 0.539 221 E N 1.538 121.734 120.200 -0.008 0.000 2.097 221 E HA -0.160 4.200 4.350 0.016 0.000 0.196 221 E C 2.199 178.790 176.600 -0.015 0.000 1.000 221 E CA 2.247 58.641 56.400 -0.009 0.000 0.804 221 E CB -1.857 27.838 29.700 -0.008 0.000 0.740 221 E HN 0.868 nan 8.360 nan 0.000 0.454 222 T N 0.098 114.643 114.554 -0.015 0.000 2.684 222 T HA 0.014 4.373 4.350 0.016 0.000 0.267 222 T C 2.365 177.043 174.700 -0.037 0.000 1.036 222 T CA 2.021 64.110 62.100 -0.019 0.000 1.148 222 T CB -0.486 68.377 68.868 -0.008 0.000 0.863 222 T HN 0.640 nan 8.240 nan 0.000 0.436 223 A N 1.485 124.279 122.820 -0.044 0.000 1.898 223 A HA -0.010 4.319 4.320 0.016 0.000 0.216 223 A C 2.276 179.808 177.584 -0.086 0.000 1.181 223 A CA 1.237 53.230 52.037 -0.075 0.000 0.620 223 A CB -0.489 18.467 19.000 -0.074 0.000 0.819 223 A HN 0.298 nan 8.150 nan 0.000 0.442 224 M N -0.203 119.360 119.600 -0.061 0.000 2.229 224 M HA -0.077 4.413 4.480 0.016 0.000 0.264 224 M C 2.159 178.440 176.300 -0.031 0.000 1.063 224 M CA 1.746 57.016 55.300 -0.051 0.000 1.114 224 M CB -1.350 31.240 32.600 -0.018 0.000 1.387 224 M HN 0.430 nan 8.290 nan 0.000 0.420 225 K N 0.254 120.637 120.400 -0.028 0.000 2.097 225 K HA 0.037 4.366 4.320 0.016 0.000 0.205 225 K C 2.131 178.713 176.600 -0.030 0.000 1.050 225 K CA 1.162 57.437 56.287 -0.021 0.000 0.938 225 K CB -0.675 31.813 32.500 -0.019 0.000 0.718 225 K HN 0.495 nan 8.250 nan 0.000 0.442 226 A N 0.423 123.213 122.820 -0.050 0.000 1.897 226 A HA -0.025 4.304 4.320 0.016 0.000 0.215 226 A C 2.138 179.685 177.584 -0.062 0.000 1.181 226 A CA 1.623 53.622 52.037 -0.063 0.000 0.620 226 A CB -0.497 18.447 19.000 -0.093 0.000 0.821 226 A HN 0.672 nan 8.150 nan 0.000 0.443 227 V N -2.088 117.779 119.914 -0.079 0.000 3.620 227 V HA 0.227 4.357 4.120 0.016 0.000 0.286 227 V C 0.808 176.921 176.094 0.033 0.000 1.288 227 V CA 0.338 62.602 62.300 -0.061 0.000 1.178 227 V CB -1.170 30.522 31.823 -0.218 0.000 0.986 227 V HN 0.309 nan 8.190 nan 0.000 0.431 228 S N 1.535 117.248 115.700 0.021 0.000 2.515 228 S HA 0.450 4.929 4.470 0.016 0.000 0.285 228 S C 1.535 176.161 174.600 0.043 0.000 1.265 228 S CA 0.940 59.166 58.200 0.043 0.000 1.079 228 S CB -0.165 63.047 63.200 0.020 0.000 0.877 228 S HN 1.941 nan 8.310 nan 0.000 0.493 229 G N 4.173 113.005 108.800 0.052 0.000 2.179 229 G HA2 -0.199 3.770 3.960 0.016 0.000 0.260 229 G HA3 -0.199 3.770 3.960 0.016 0.000 0.260 229 G C 0.099 175.021 174.900 0.036 0.000 0.977 229 G CA 0.181 45.300 45.100 0.031 0.000 0.641 229 G HN 0.637 nan 8.290 nan 0.000 0.533 230 I N 0.910 121.525 120.570 0.074 0.000 2.499 230 I HA 0.662 4.842 4.170 0.016 0.000 0.296 230 I C 1.241 177.406 176.117 0.080 0.000 0.992 230 I CA -1.134 60.217 61.300 0.085 0.000 1.297 230 I CB 0.570 38.633 38.000 0.106 0.000 1.410 230 I HN 0.298 nan 8.210 nan 0.000 0.507 231 V N 6.364 126.294 119.914 0.027 0.000 2.555 231 V HA 0.448 4.577 4.120 0.016 0.000 0.286 231 V C -0.176 175.926 176.094 0.013 0.000 1.044 231 V CA 0.246 62.520 62.300 -0.044 0.000 1.026 231 V CB -0.062 31.744 31.823 -0.028 0.000 0.981 231 V HN 1.060 nan 8.190 nan 0.000 0.480 232 H N 0.456 119.519 119.070 -0.012 0.000 3.024 232 H HA 0.765 5.331 4.556 0.016 0.000 0.324 232 H C -0.423 174.896 175.328 -0.016 0.000 1.347 232 H CA -0.369 55.670 56.048 -0.016 0.000 1.182 232 H CB 0.480 30.227 29.762 -0.025 0.000 1.889 232 H HN 1.404 nan 8.280 nan 0.000 0.528 233 M N 0.905 120.588 119.600 0.137 0.000 2.250 233 M HA 0.220 4.709 4.480 0.016 0.000 0.325 233 M C 0.717 177.132 176.300 0.190 0.000 1.084 233 M CA 0.068 55.422 55.300 0.090 0.000 1.161 233 M CB -0.492 32.137 32.600 0.048 0.000 1.481 233 M HN 0.902 nan 8.290 nan 0.000 0.449 234 Q N 2.016 121.874 119.800 0.096 0.000 2.283 234 Q HA 0.409 4.759 4.340 0.016 0.000 0.301 234 Q C 0.544 176.611 176.000 0.111 0.000 1.063 234 Q CA 0.270 56.141 55.803 0.112 0.000 0.952 234 Q CB 0.362 29.131 28.738 0.053 0.000 1.166 234 Q HN 1.234 nan 8.270 nan 0.000 0.381 235 A N 3.328 126.221 122.820 0.122 0.000 2.531 235 A HA 0.368 4.697 4.320 0.016 0.000 0.236 235 A C -0.008 177.609 177.584 0.056 0.000 1.062 235 A CA 0.449 52.513 52.037 0.046 0.000 0.760 235 A CB 0.150 19.161 19.000 0.019 0.000 0.995 235 A HN 0.866 nan 8.150 nan 0.000 0.501 236 A N 4.090 126.945 122.820 0.059 0.000 2.351 236 A HA 0.631 4.961 4.320 0.016 0.000 0.257 236 A C -2.206 175.485 177.584 0.178 0.000 1.087 236 A CA -1.508 50.595 52.037 0.111 0.000 0.798 236 A CB -0.186 18.868 19.000 0.090 0.000 1.033 236 A HN 0.689 nan 8.150 nan 0.000 0.488 237 P HA 0.112 nan 4.420 nan 0.000 0.276 237 P C 0.137 177.520 177.300 0.139 0.000 1.230 237 P CA -0.245 62.944 63.100 0.148 0.000 0.776 237 P CB 0.876 32.656 31.700 0.133 0.000 0.888 238 K N 1.560 122.010 120.400 0.084 0.000 2.211 238 K HA -0.138 4.191 4.320 0.016 0.000 0.203 238 K C 1.687 178.304 176.600 0.029 0.000 1.050 238 K CA 0.996 57.310 56.287 0.045 0.000 0.945 238 K CB -0.367 32.150 32.500 0.028 0.000 0.732 238 K HN 0.241 nan 8.250 nan 0.000 0.451 239 E N 1.306 121.546 120.200 0.067 0.000 2.076 239 E HA -0.120 4.239 4.350 0.016 0.000 0.190 239 E C 1.516 178.220 176.600 0.173 0.000 0.979 239 E CA 1.354 57.836 56.400 0.136 0.000 0.807 239 E CB -0.142 29.634 29.700 0.127 0.000 0.761 239 E HN 0.582 nan 8.360 nan 0.000 0.454 240 E N 0.039 120.274 120.200 0.058 0.000 2.106 240 E HA -0.059 4.300 4.350 0.016 0.000 0.192 240 E C 2.210 178.573 176.600 -0.394 0.000 0.984 240 E CA 1.108 57.477 56.400 -0.053 0.000 0.806 240 E CB -0.940 28.817 29.700 0.095 0.000 0.750 240 E HN 0.520 nan 8.360 nan 0.000 0.458 241 C N 0.558 119.514 119.300 -0.573 0.000 2.388 241 C HA -0.216 4.253 4.460 0.016 0.000 0.277 241 C C 2.784 177.499 174.990 -0.458 0.000 1.210 241 C CA 1.605 60.064 59.018 -0.933 0.000 1.743 241 C CB -1.166 26.324 27.740 -0.418 0.000 2.047 241 C HN 0.513 nan 8.230 nan 0.000 0.458 242 A N -0.101 122.601 122.820 -0.197 0.000 1.903 242 A HA -0.209 4.121 4.320 0.016 0.000 0.219 242 A C 2.108 179.601 177.584 -0.152 0.000 1.191 242 A CA 2.248 54.243 52.037 -0.070 0.000 0.638 242 A CB -0.935 18.139 19.000 0.123 0.000 0.823 242 A HN 0.699 nan 8.150 nan 0.000 0.451 243 L N -0.416 120.625 121.223 -0.304 0.000 2.056 243 L HA -0.101 4.249 4.340 0.016 0.000 0.207 243 L C 2.200 178.818 176.870 -0.420 0.000 1.078 243 L CA 2.240 56.760 54.840 -0.533 0.000 0.749 243 L CB -0.650 40.991 42.059 -0.697 0.000 0.901 243 L HN 0.359 nan 8.230 nan 0.000 0.433 244 E N -0.118 119.858 120.200 -0.373 0.000 2.153 244 E HA -0.190 4.170 4.350 0.016 0.000 0.194 244 E C 2.330 178.781 176.600 -0.250 0.000 0.988 244 E CA 1.510 57.731 56.400 -0.298 0.000 0.811 244 E CB -0.285 29.275 29.700 -0.233 0.000 0.746 244 E HN 0.592 nan 8.360 nan 0.000 0.466 245 I N 0.730 121.161 120.570 -0.232 0.000 2.179 245 I HA -0.276 3.904 4.170 0.016 0.000 0.242 245 I C 2.404 178.427 176.117 -0.156 0.000 1.088 245 I CA 1.030 62.236 61.300 -0.155 0.000 1.357 245 I CB -0.254 37.678 38.000 -0.113 0.000 1.051 245 I HN 0.038 nan 8.210 nan 0.000 0.409 246 I N 0.493 120.948 120.570 -0.191 0.000 2.252 246 I HA -0.266 3.913 4.170 0.016 0.000 0.245 246 I C 2.516 178.495 176.117 -0.229 0.000 1.102 246 I CA 1.354 62.560 61.300 -0.156 0.000 1.385 246 I CB -0.369 37.552 38.000 -0.131 0.000 1.064 246 I HN 0.141 nan 8.210 nan 0.000 0.414 247 K N 0.843 120.942 120.400 -0.502 0.000 2.009 247 K HA -0.163 4.166 4.320 0.016 0.000 0.210 247 K C 2.205 178.661 176.600 -0.241 0.000 1.049 247 K CA 1.697 57.577 56.287 -0.678 0.000 0.929 247 K CB -0.703 31.303 32.500 -0.824 0.000 0.714 247 K HN 0.454 nan 8.250 nan 0.000 0.440 248 G N 0.969 109.655 108.800 -0.190 0.000 2.446 248 G HA2 -0.266 3.704 3.960 0.016 0.000 0.217 248 G HA3 -0.266 3.704 3.960 0.016 0.000 0.217 248 G C 1.613 176.477 174.900 -0.060 0.000 1.168 248 G CA 1.197 46.232 45.100 -0.108 0.000 0.771 248 G HN 0.440 nan 8.290 nan 0.000 0.551 249 G N 1.039 109.805 108.800 -0.056 0.000 2.421 249 G HA2 0.048 4.017 3.960 0.016 0.000 0.216 249 G HA3 0.048 4.017 3.960 0.016 0.000 0.216 249 G C 2.090 177.004 174.900 0.023 0.000 1.171 249 G CA 1.576 46.665 45.100 -0.018 0.000 0.775 249 G HN 0.685 nan 8.290 nan 0.000 0.543 250 A N 0.491 123.345 122.820 0.057 0.000 1.940 250 A HA 0.097 4.426 4.320 0.016 0.000 0.219 250 A C 2.273 179.930 177.584 0.121 0.000 1.176 250 A CA 1.151 53.270 52.037 0.137 0.000 0.631 250 A CB -0.347 18.843 19.000 0.318 0.000 0.814 250 A HN 0.362 nan 8.150 nan 0.000 0.446 251 L N -1.748 119.538 121.223 0.105 0.000 2.599 251 L HA 0.080 4.430 4.340 0.016 0.000 0.230 251 L C 0.570 177.460 176.870 0.034 0.000 1.141 251 L CA 0.145 55.030 54.840 0.076 0.000 0.877 251 L CB -0.178 41.922 42.059 0.069 0.000 1.009 251 L HN 0.421 nan 8.230 nan 0.000 0.447 252 R N -0.482 120.033 120.500 0.025 0.000 3.776 252 R HA -0.176 4.174 4.340 0.016 0.000 0.312 252 R C -0.109 176.192 176.300 0.001 0.000 1.181 252 R CA 0.323 56.433 56.100 0.017 0.000 0.836 252 R CB -2.122 28.193 30.300 0.025 0.000 1.324 252 R HN 0.499 nan 8.270 nan 0.000 0.501 253 Q N 0.706 120.495 119.800 -0.019 0.000 2.352 253 Q HA 0.040 4.390 4.340 0.016 0.000 0.260 253 Q C 0.961 176.932 176.000 -0.047 0.000 0.976 253 Q CA 0.020 55.797 55.803 -0.042 0.000 0.881 253 Q CB 0.702 29.396 28.738 -0.073 0.000 1.235 253 Q HN 0.255 nan 8.270 nan 0.000 0.419 254 E N 1.499 121.670 120.200 -0.048 0.000 2.072 254 E HA -0.122 4.237 4.350 0.016 0.000 0.191 254 E C -0.265 176.293 176.600 -0.070 0.000 0.985 254 E CA 1.004 57.380 56.400 -0.039 0.000 0.801 254 E CB 0.335 30.021 29.700 -0.022 0.000 0.750 254 E HN 0.518 nan 8.360 nan 0.000 0.452 255 E N 0.055 120.170 120.200 -0.141 0.000 2.340 255 E HA 0.418 4.778 4.350 0.016 0.000 0.273 255 E C -1.411 174.962 176.600 -0.379 0.000 0.891 255 E CA -0.526 55.735 56.400 -0.231 0.000 0.757 255 E CB 3.113 32.668 29.700 -0.242 0.000 1.231 255 E HN -0.179 nan 8.360 nan 0.000 0.439 256 V N 2.411 122.130 119.914 -0.325 0.000 2.604 256 V HA 0.403 4.532 4.120 0.016 0.000 0.305 256 V C -1.257 174.722 176.094 -0.192 0.000 1.043 256 V CA -0.705 61.428 62.300 -0.278 0.000 0.888 256 V CB 1.158 32.916 31.823 -0.108 0.000 0.995 256 V HN 0.592 nan 8.190 nan 0.000 0.429 257 Y N 3.870 124.227 120.300 0.096 0.000 2.350 257 Y HA 0.649 5.208 4.550 0.015 0.000 0.338 257 Y C -0.888 175.121 175.900 0.181 0.000 0.961 257 Y CA -0.838 57.337 58.100 0.125 0.000 1.100 257 Y CB 1.992 40.531 38.460 0.133 0.000 1.179 257 Y HN 0.651 nan 8.280 nan 0.000 0.454 258 Y N 4.267 124.690 120.300 0.204 0.000 2.362 258 Y HA 0.218 4.777 4.550 0.016 0.000 0.326 258 Y C -0.853 175.105 175.900 0.097 0.000 1.083 258 Y CA -1.411 56.761 58.100 0.120 0.000 1.073 258 Y CB 0.931 39.431 38.460 0.066 0.000 1.211 258 Y HN 0.762 nan 8.280 nan 0.000 0.433 259 D N 1.379 121.494 120.400 -0.476 0.000 2.433 259 D HA 0.107 4.756 4.640 0.016 0.000 0.255 259 D C 1.032 177.206 176.300 -0.210 0.000 1.226 259 D CA 0.264 53.757 54.000 -0.846 0.000 1.015 259 D CB 0.860 41.206 40.800 -0.757 0.000 1.091 259 D HN 0.469 nan 8.370 nan 0.000 0.527 260 S N -0.930 114.706 115.700 -0.108 0.000 2.383 260 S HA -0.210 4.269 4.470 0.016 0.000 0.229 260 S C 2.260 176.994 174.600 0.223 0.000 1.030 260 S CA 1.479 59.752 58.200 0.123 0.000 1.002 260 S CB -1.444 61.825 63.200 0.114 0.000 0.829 260 S HN 0.784 nan 8.310 nan 0.000 0.467 261 S N 1.239 116.973 115.700 0.055 0.000 2.493 261 S HA 0.127 4.607 4.470 0.016 0.000 0.243 261 S C 1.744 176.250 174.600 -0.157 0.000 0.991 261 S CA 1.059 59.237 58.200 -0.037 0.000 0.957 261 S CB -0.598 62.554 63.200 -0.080 0.000 0.756 261 S HN 0.323 nan 8.310 nan 0.000 0.521 262 L N 1.444 122.638 121.223 -0.049 0.000 2.093 262 L HA -0.037 4.312 4.340 0.016 0.000 0.208 262 L C 2.451 179.201 176.870 -0.199 0.000 1.085 262 L CA 1.573 56.351 54.840 -0.103 0.000 0.755 262 L CB -0.542 41.503 42.059 -0.024 0.000 0.904 262 L HN 0.823 nan 8.230 nan 0.000 0.435 263 W N -0.676 120.510 121.300 -0.191 0.000 2.364 263 W HA -0.242 4.427 4.660 0.015 0.000 0.281 263 W C 1.940 178.377 176.519 -0.138 0.000 1.219 263 W CA 1.564 58.765 57.345 -0.240 0.000 1.220 263 W CB -1.822 27.594 29.460 -0.074 0.000 1.127 263 W HN 0.437 nan 8.180 nan 0.000 0.556 264 T N -0.885 112.894 114.554 -1.292 0.000 2.867 264 T HA -0.150 4.209 4.350 0.016 0.000 0.268 264 T C 1.657 176.049 174.700 -0.512 0.000 1.057 264 T CA 2.193 63.569 62.100 -1.207 0.000 1.136 264 T CB -0.901 67.281 68.868 -1.145 0.000 0.874 264 T HN 0.093 nan 8.240 nan 0.000 0.466 265 T N 1.947 116.275 114.554 -0.376 0.000 2.812 265 T HA 0.226 4.586 4.350 0.016 0.000 0.264 265 T C 1.895 176.497 174.700 -0.162 0.000 1.042 265 T CA 0.896 62.868 62.100 -0.213 0.000 1.140 265 T CB -0.355 68.424 68.868 -0.149 0.000 0.870 265 T HN 0.242 nan 8.240 nan 0.000 0.445 266 L N 0.076 121.190 121.223 -0.181 0.000 2.109 266 L HA 0.137 4.487 4.340 0.016 0.000 0.207 266 L C 1.874 178.696 176.870 -0.079 0.000 1.086 266 L CA 1.126 55.878 54.840 -0.147 0.000 0.760 266 L CB -0.130 41.764 42.059 -0.275 0.000 0.910 266 L HN 0.269 nan 8.230 nan 0.000 0.437 267 L N -1.868 119.333 121.223 -0.036 0.000 2.701 267 L HA 0.176 4.526 4.340 0.016 0.000 0.238 267 L C 1.717 178.610 176.870 0.040 0.000 1.106 267 L CA -0.040 54.832 54.840 0.054 0.000 0.898 267 L CB 0.188 42.362 42.059 0.192 0.000 1.188 267 L HN 0.110 nan 8.230 nan 0.000 0.508 268 I N -0.746 119.800 120.570 -0.039 0.000 3.809 268 I HA 0.148 4.328 4.170 0.016 0.000 0.245 268 I C 2.526 178.602 176.117 -0.069 0.000 1.119 268 I CA 0.288 61.558 61.300 -0.050 0.000 1.597 268 I CB -0.406 37.532 38.000 -0.103 0.000 1.605 268 I HN -0.045 nan 8.210 nan 0.000 0.441 269 R N 0.997 121.431 120.500 -0.109 0.000 2.094 269 R HA -0.238 4.111 4.340 0.016 0.000 0.239 269 R C 2.295 178.554 176.300 -0.068 0.000 1.137 269 R CA 2.241 58.287 56.100 -0.091 0.000 0.943 269 R CB -0.583 29.652 30.300 -0.109 0.000 0.850 269 R HN 0.779 nan 8.270 nan 0.000 0.433 270 N N 0.068 118.727 118.700 -0.069 0.000 2.084 270 N HA -0.078 4.671 4.740 0.016 0.000 0.190 270 N C -1.069 174.419 175.510 -0.037 0.000 1.030 270 N CA 1.236 54.253 53.050 -0.056 0.000 0.849 270 N CB -0.903 37.551 38.487 -0.055 0.000 1.012 270 N HN -0.034 nan 8.380 nan 0.000 0.423 271 P HA -0.093 nan 4.420 nan 0.000 0.217 271 P C 1.138 178.428 177.300 -0.016 0.000 1.148 271 P CA 0.977 64.069 63.100 -0.014 0.000 0.828 271 P CB -0.065 31.634 31.700 -0.003 0.000 0.783 272 C N -1.629 117.658 119.300 -0.022 0.000 2.489 272 C HA -0.053 4.417 4.460 0.016 0.000 0.279 272 C C 2.850 177.826 174.990 -0.024 0.000 1.266 272 C CA 0.580 59.585 59.018 -0.022 0.000 1.707 272 C CB -1.480 26.244 27.740 -0.027 0.000 2.059 272 C HN 0.189 nan 8.230 nan 0.000 0.481 273 R N 1.141 121.622 120.500 -0.032 0.000 2.096 273 R HA -0.162 4.187 4.340 0.016 0.000 0.240 273 R C 2.456 178.739 176.300 -0.029 0.000 1.139 273 R CA 2.239 58.319 56.100 -0.034 0.000 0.952 273 R CB -0.934 29.339 30.300 -0.046 0.000 0.854 273 R HN 0.739 nan 8.270 nan 0.000 0.436 274 K N -0.012 120.373 120.400 -0.026 0.000 1.991 274 K HA 0.032 4.361 4.320 0.016 0.000 0.212 274 K C 2.194 178.786 176.600 -0.014 0.000 1.049 274 K CA 1.677 57.952 56.287 -0.019 0.000 0.932 274 K CB -0.929 31.563 32.500 -0.013 0.000 0.717 274 K HN 0.602 nan 8.250 nan 0.000 0.441 275 I N 0.186 120.749 120.570 -0.012 0.000 2.756 275 I HA -0.116 4.064 4.170 0.016 0.000 0.262 275 I C 1.825 177.936 176.117 -0.010 0.000 1.225 275 I CA 0.924 62.219 61.300 -0.009 0.000 1.472 275 I CB 0.049 38.046 38.000 -0.005 0.000 1.094 275 I HN 0.142 nan 8.210 nan 0.000 0.454 276 L N 0.001 121.216 121.223 -0.013 0.000 2.068 276 L HA -0.092 4.258 4.340 0.016 0.000 0.204 276 L C 1.716 178.578 176.870 -0.013 0.000 1.076 276 L CA 0.595 55.427 54.840 -0.013 0.000 0.753 276 L CB -0.511 41.539 42.059 -0.016 0.000 0.910 276 L HN 0.110 nan 8.230 nan 0.000 0.439 277 E N 0.000 120.191 120.200 -0.016 0.000 2.725 277 E HA 0.000 4.359 4.350 0.016 0.000 0.291 277 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 277 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440