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 1u25_1_A DATA FIRST_RESID 25 DATA SEQUENCE TEPVGSYARA ERPQDFEGFV WRLDNDGKEA LPRNFRTSAD ALRAPEKKFH DATA SEQUENCE LDAAYVPSRE GXDALHISGS SAFTPAQLKN VAAKLREKTA GPIYDVDLRQ DATA SEQUENCE ESHGYLDGIP VSWYGERDWA NLGKSQHEAL ADERHRLHAA LHKTVYIAPL DATA SEQUENCE GKHKLPEGGE VRRVQKVQTE QEVAEAAGXR YFRIAATDHV WPTPENIDRF DATA SEQUENCE LAFYRTLPQD AWLHFHCEAG VGRTTAFXVX TDXLKNPSVS LKDILYRQHE DATA SEQUENCE IGGFYYGEFP IKTKDKDSWK TKYYREKIVX IEQFYRYVQE NRADGYQTPW DATA SEQUENCE SVWLKSHPAK A 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 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.723 174.700 0.039 0.000 1.109 25 T CA 0.000 62.105 62.100 0.009 0.000 1.349 25 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 26 E N 3.313 123.551 120.200 0.064 0.000 2.343 26 E HA 0.396 4.763 4.350 0.028 0.000 0.269 26 E C -2.103 174.619 176.600 0.204 0.000 1.047 26 E CA -1.866 54.617 56.400 0.137 0.000 0.874 26 E CB 0.869 30.688 29.700 0.197 0.000 1.033 26 E HN 0.348 nan 8.360 nan 0.000 0.409 27 P HA 0.126 nan 4.420 nan 0.000 0.284 27 P C 0.039 177.409 177.300 0.116 0.000 1.253 27 P CA -0.469 62.706 63.100 0.125 0.000 0.800 27 P CB 0.872 32.602 31.700 0.051 0.000 0.961 28 V N 2.771 122.718 119.914 0.054 0.000 2.780 28 V HA 0.051 4.188 4.120 0.028 0.000 0.301 28 V C 1.808 177.789 176.094 -0.189 0.000 1.168 28 V CA 2.511 64.673 62.300 -0.231 0.000 1.305 28 V CB -0.430 31.292 31.823 -0.169 0.000 0.858 28 V HN 1.137 nan 8.190 nan 0.000 0.502 29 G N 4.044 112.681 108.800 -0.271 0.000 2.195 29 G HA2 -0.205 3.772 3.960 0.028 0.000 0.224 29 G HA3 -0.205 3.772 3.960 0.028 0.000 0.224 29 G C 0.513 175.506 174.900 0.155 0.000 0.990 29 G CA 0.215 45.305 45.100 -0.016 0.000 0.639 29 G HN 0.872 nan 8.290 nan 0.000 0.514 30 S N -0.128 115.629 115.700 0.095 0.000 3.021 30 S HA 0.367 4.853 4.470 0.028 0.000 0.252 30 S C 1.080 175.857 174.600 0.296 0.000 0.996 30 S CA -0.312 57.994 58.200 0.177 0.000 1.084 30 S CB 0.053 63.333 63.200 0.134 0.000 1.021 30 S HN 0.328 nan 8.310 nan 0.000 0.566 31 Y N 1.889 122.304 120.300 0.190 0.000 2.274 31 Y HA -0.069 4.497 4.550 0.027 0.000 0.290 31 Y C 2.573 178.637 175.900 0.273 0.000 1.145 31 Y CA 0.321 58.533 58.100 0.186 0.000 1.203 31 Y CB -1.098 37.419 38.460 0.096 0.000 0.984 31 Y HN 0.461 nan 8.280 nan 0.000 0.533 32 A N 0.655 123.765 122.820 0.483 0.000 2.024 32 A HA -0.217 4.120 4.320 0.028 0.000 0.220 32 A C 2.283 179.879 177.584 0.019 0.000 1.164 32 A CA 1.325 53.465 52.037 0.171 0.000 0.643 32 A CB -0.560 18.378 19.000 -0.104 0.000 0.806 32 A HN 0.446 nan 8.150 nan 0.000 0.451 33 R N -0.352 120.190 120.500 0.071 0.000 2.241 33 R HA -0.024 4.333 4.340 0.028 0.000 0.224 33 R C 1.962 178.285 176.300 0.039 0.000 1.101 33 R CA 0.972 57.088 56.100 0.027 0.000 0.995 33 R CB -0.465 29.865 30.300 0.050 0.000 0.870 33 R HN 0.491 nan 8.270 nan 0.000 0.463 34 A N 1.305 124.174 122.820 0.081 0.000 2.169 34 A HA -0.012 4.324 4.320 0.028 0.000 0.212 34 A C 0.570 178.207 177.584 0.089 0.000 1.153 34 A CA 0.288 52.372 52.037 0.078 0.000 0.756 34 A CB 0.126 19.173 19.000 0.079 0.000 0.813 34 A HN 0.117 nan 8.150 nan 0.000 0.471 35 E N 0.640 120.886 120.200 0.077 0.000 2.349 35 E HA 0.234 4.600 4.350 0.028 0.000 0.262 35 E C -0.532 176.138 176.600 0.117 0.000 1.088 35 E CA -0.306 56.170 56.400 0.127 0.000 0.899 35 E CB 0.516 30.238 29.700 0.037 0.000 1.044 35 E HN 0.359 nan 8.360 nan 0.000 0.420 36 R N 2.492 123.132 120.500 0.233 0.000 2.204 36 R HA 0.203 4.560 4.340 0.028 0.000 0.341 36 R C -1.936 174.534 176.300 0.283 0.000 1.035 36 R CA -1.711 54.499 56.100 0.183 0.000 0.887 36 R CB 0.475 30.850 30.300 0.126 0.000 1.114 36 R HN 0.204 nan 8.270 nan 0.000 0.473 37 P HA -0.277 nan 4.420 nan 0.000 0.216 37 P C 1.326 178.757 177.300 0.219 0.000 1.153 37 P CA 1.170 64.394 63.100 0.206 0.000 0.858 37 P CB 0.171 31.910 31.700 0.066 0.000 0.789 38 Q N -0.355 119.514 119.800 0.115 0.000 2.376 38 Q HA -0.206 4.151 4.340 0.028 0.000 0.211 38 Q C 0.301 176.308 176.000 0.011 0.000 0.986 38 Q CA 1.657 57.496 55.803 0.061 0.000 0.886 38 Q CB -1.206 27.549 28.738 0.030 0.000 0.927 38 Q HN 0.281 nan 8.270 nan 0.000 0.457 39 D N -0.498 119.887 120.400 -0.026 0.000 2.336 39 D HA 0.155 4.812 4.640 0.028 0.000 0.228 39 D C -0.545 175.320 176.300 -0.726 0.000 1.120 39 D CA 0.070 53.851 54.000 -0.365 0.000 0.839 39 D CB -0.043 40.434 40.800 -0.537 0.000 0.932 39 D HN 0.263 nan 8.370 nan 0.000 0.509 40 F N 0.559 120.525 119.950 0.027 0.000 2.739 40 F HA 0.129 4.671 4.527 0.026 0.000 0.366 40 F C 0.420 176.223 175.800 0.004 0.000 1.279 40 F CA -0.743 57.263 58.000 0.010 0.000 1.151 40 F CB 0.323 39.379 39.000 0.094 0.000 1.132 40 F HN -0.338 nan 8.300 nan 0.000 0.511 41 E N 1.530 121.805 120.200 0.125 0.000 2.502 41 E HA 0.091 4.458 4.350 0.028 0.000 0.261 41 E C 0.859 177.508 176.600 0.082 0.000 0.974 41 E CA 0.204 56.678 56.400 0.124 0.000 0.936 41 E CB 0.836 30.604 29.700 0.114 0.000 0.926 41 E HN 0.416 nan 8.360 nan 0.000 0.459 42 G N 1.761 110.584 108.800 0.038 0.000 2.484 42 G HA2 0.141 4.117 3.960 0.028 0.000 0.235 42 G HA3 0.141 4.117 3.960 0.028 0.000 0.235 42 G C 0.170 174.787 174.900 -0.471 0.000 1.282 42 G CA -0.130 44.669 45.100 -0.503 0.000 0.857 42 G HN 0.617 nan 8.290 nan 0.000 0.571 43 F N -0.144 119.237 119.950 -0.948 0.000 2.897 43 F HA 0.532 5.070 4.527 0.019 0.000 0.364 43 F C -0.171 175.171 175.800 -0.764 0.000 0.940 43 F CA -0.461 57.179 58.000 -0.599 0.000 1.106 43 F CB 0.250 39.108 39.000 -0.237 0.000 1.034 43 F HN 0.560 nan 8.300 nan 0.000 0.583 44 V N 0.214 119.212 119.914 -1.527 0.000 3.078 44 V HA 0.420 4.556 4.120 0.028 0.000 0.311 44 V C -1.785 173.865 176.094 -0.740 0.000 1.138 44 V CA -1.166 60.611 62.300 -0.871 0.000 1.007 44 V CB 2.179 33.705 31.823 -0.496 0.000 1.045 44 V HN 0.299 nan 8.190 nan 0.000 0.432 45 W N 5.352 126.519 121.300 -0.222 0.000 2.422 45 W HA 0.461 5.138 4.660 0.027 0.000 0.349 45 W C 0.836 177.228 176.519 -0.212 0.000 1.062 45 W CA -0.357 56.956 57.345 -0.055 0.000 1.497 45 W CB 0.445 29.928 29.460 0.039 0.000 1.407 45 W HN 0.411 nan 8.180 nan 0.000 0.393 46 R N 3.500 124.019 120.500 0.031 0.000 2.491 46 R HA 0.111 4.468 4.340 0.028 0.000 0.283 46 R C -0.337 175.928 176.300 -0.060 0.000 1.072 46 R CA -0.661 55.370 56.100 -0.116 0.000 1.048 46 R CB 0.710 30.880 30.300 -0.217 0.000 0.983 46 R HN 0.468 nan 8.270 nan 0.000 0.450 47 L N 5.052 126.205 121.223 -0.115 0.000 2.385 47 L HA 0.094 4.451 4.340 0.028 0.000 0.281 47 L C 0.385 177.201 176.870 -0.090 0.000 1.106 47 L CA 0.511 55.293 54.840 -0.096 0.000 0.856 47 L CB 0.732 42.734 42.059 -0.094 0.000 1.186 47 L HN 0.603 nan 8.230 nan 0.000 0.453 48 D N 3.097 123.446 120.400 -0.086 0.000 2.317 48 D HA 0.017 4.673 4.640 0.028 0.000 0.211 48 D C 0.118 176.380 176.300 -0.063 0.000 0.966 48 D CA 0.842 54.791 54.000 -0.085 0.000 0.876 48 D CB 0.122 40.853 40.800 -0.115 0.000 0.927 48 D HN 0.597 nan 8.370 nan 0.000 0.519 49 N N 0.069 118.741 118.700 -0.046 0.000 2.846 49 N HA -0.061 4.696 4.740 0.028 0.000 0.248 49 N C -0.990 174.519 175.510 -0.000 0.000 1.097 49 N CA -0.205 52.839 53.050 -0.010 0.000 1.013 49 N CB 1.636 40.133 38.487 0.018 0.000 1.686 49 N HN -0.258 nan 8.380 nan 0.000 0.520 50 D N 1.139 121.542 120.400 0.006 0.000 2.355 50 D HA 0.152 4.809 4.640 0.028 0.000 0.218 50 D C 1.213 177.523 176.300 0.017 0.000 1.004 50 D CA 0.944 54.948 54.000 0.007 0.000 0.880 50 D CB -0.352 40.452 40.800 0.006 0.000 0.911 50 D HN 0.875 nan 8.370 nan 0.000 0.528 51 G N 0.633 109.450 108.800 0.029 0.000 2.233 51 G HA2 -0.381 3.596 3.960 0.028 0.000 0.270 51 G HA3 -0.381 3.596 3.960 0.028 0.000 0.270 51 G C 1.167 176.077 174.900 0.017 0.000 1.011 51 G CA 0.767 45.884 45.100 0.030 0.000 0.762 51 G HN 0.325 nan 8.290 nan 0.000 0.511 52 K N -0.169 120.241 120.400 0.017 0.000 2.076 52 K HA 0.080 4.417 4.320 0.028 0.000 0.204 52 K C 1.115 177.721 176.600 0.010 0.000 1.051 52 K CA 0.759 57.053 56.287 0.012 0.000 0.949 52 K CB 0.101 32.610 32.500 0.014 0.000 0.726 52 K HN 0.540 nan 8.250 nan 0.000 0.443 53 E N -0.207 120.002 120.200 0.015 0.000 2.319 53 E HA 0.229 4.596 4.350 0.028 0.000 0.268 53 E C 0.620 177.218 176.600 -0.003 0.000 1.050 53 E CA 0.049 56.455 56.400 0.011 0.000 0.878 53 E CB 1.384 31.097 29.700 0.022 0.000 1.066 53 E HN 0.135 nan 8.360 nan 0.000 0.406 54 A N 3.571 126.381 122.820 -0.017 0.000 1.969 54 A HA -0.018 4.319 4.320 0.028 0.000 0.218 54 A C 0.367 177.906 177.584 -0.075 0.000 1.169 54 A CA 0.928 52.939 52.037 -0.043 0.000 0.635 54 A CB 0.027 18.999 19.000 -0.046 0.000 0.810 54 A HN 0.336 nan 8.150 nan 0.000 0.445 55 L N -0.361 120.820 121.223 -0.068 0.000 2.330 55 L HA 0.460 4.817 4.340 0.028 0.000 0.271 55 L C -2.349 174.506 176.870 -0.025 0.000 1.013 55 L CA -2.409 52.356 54.840 -0.124 0.000 0.816 55 L CB 1.252 43.210 42.059 -0.168 0.000 1.287 55 L HN 0.017 nan 8.230 nan 0.000 0.435 56 P HA 0.180 nan 4.420 nan 0.000 0.274 56 P C -0.355 177.046 177.300 0.168 0.000 1.256 56 P CA -0.689 62.490 63.100 0.131 0.000 0.795 56 P CB 0.688 32.542 31.700 0.257 0.000 1.038 57 R N 1.310 121.912 120.500 0.171 0.000 2.641 57 R HA 0.106 4.463 4.340 0.028 0.000 0.269 57 R C 0.841 177.280 176.300 0.231 0.000 1.074 57 R CA -0.062 56.141 56.100 0.172 0.000 1.133 57 R CB -1.028 29.350 30.300 0.129 0.000 1.029 57 R HN 0.568 nan 8.270 nan 0.000 0.488 58 N N 0.564 119.391 118.700 0.212 0.000 2.721 58 N HA -0.267 4.490 4.740 0.028 0.000 0.249 58 N C -0.597 175.089 175.510 0.292 0.000 1.072 58 N CA 0.630 53.808 53.050 0.213 0.000 0.710 58 N CB -1.205 37.389 38.487 0.179 0.000 0.993 58 N HN 0.414 nan 8.380 nan 0.000 0.547 59 F N 2.166 122.215 119.950 0.165 0.000 2.495 59 F HA 0.270 4.813 4.527 0.028 0.000 0.365 59 F C 1.067 176.975 175.800 0.179 0.000 1.090 59 F CA -0.207 57.916 58.000 0.206 0.000 1.235 59 F CB 0.534 39.646 39.000 0.186 0.000 1.119 59 F HN 0.140 nan 8.300 nan 0.000 0.562 60 R N 2.810 123.060 120.500 -0.418 0.000 2.710 60 R HA 0.681 5.037 4.340 0.028 0.000 0.270 60 R C -1.694 174.418 176.300 -0.313 0.000 1.021 60 R CA -1.053 54.859 56.100 -0.313 0.000 0.889 60 R CB 1.536 31.795 30.300 -0.068 0.000 1.243 60 R HN 0.505 nan 8.270 nan 0.000 0.464 61 T N 0.323 114.798 114.554 -0.132 0.000 2.893 61 T HA 0.192 4.558 4.350 0.028 0.000 0.291 61 T C 0.926 175.677 174.700 0.085 0.000 1.028 61 T CA -0.572 61.567 62.100 0.065 0.000 0.995 61 T CB 1.796 70.752 68.868 0.146 0.000 1.051 61 T HN 0.693 nan 8.240 nan 0.000 0.470 62 S N 0.619 116.376 115.700 0.094 0.000 2.547 62 S HA 0.031 4.517 4.470 0.028 0.000 0.235 62 S C 1.681 176.327 174.600 0.077 0.000 0.980 62 S CA 0.310 58.535 58.200 0.041 0.000 0.941 62 S CB -0.240 62.941 63.200 -0.030 0.000 0.763 62 S HN 0.772 nan 8.310 nan 0.000 0.532 63 A N 0.905 123.817 122.820 0.154 0.000 2.337 63 A HA 0.300 4.636 4.320 0.028 0.000 0.227 63 A C -0.067 177.581 177.584 0.106 0.000 1.259 63 A CA -0.320 51.812 52.037 0.157 0.000 0.870 63 A CB -0.035 19.116 19.000 0.252 0.000 0.927 63 A HN 0.351 nan 8.150 nan 0.000 0.497 64 D N -0.013 120.432 120.400 0.074 0.000 2.326 64 D HA 0.552 5.209 4.640 0.028 0.000 0.251 64 D C 0.272 176.596 176.300 0.039 0.000 1.023 64 D CA -0.021 54.010 54.000 0.051 0.000 0.966 64 D CB 1.429 42.247 40.800 0.031 0.000 1.156 64 D HN 0.210 nan 8.370 nan 0.000 0.494 65 A N 1.002 123.842 122.820 0.033 0.000 2.462 65 A HA 0.342 4.678 4.320 0.028 0.000 0.243 65 A C 0.259 177.855 177.584 0.019 0.000 1.076 65 A CA -0.258 51.795 52.037 0.026 0.000 0.773 65 A CB -0.063 18.952 19.000 0.025 0.000 1.010 65 A HN 0.519 nan 8.150 nan 0.000 0.493 66 L N 1.885 123.120 121.223 0.019 0.000 2.436 66 L HA 0.504 4.860 4.340 0.028 0.000 0.265 66 L C 0.967 177.844 176.870 0.011 0.000 1.168 66 L CA -0.305 54.546 54.840 0.018 0.000 0.815 66 L CB 0.492 42.573 42.059 0.037 0.000 1.109 66 L HN 0.986 nan 8.230 nan 0.000 0.462 67 R N 1.582 122.080 120.500 -0.003 0.000 2.912 67 R HA 0.832 5.189 4.340 0.028 0.000 0.262 67 R C -0.799 175.505 176.300 0.006 0.000 1.057 67 R CA -0.930 55.167 56.100 -0.004 0.000 0.981 67 R CB 1.265 31.552 30.300 -0.021 0.000 1.201 67 R HN 0.541 nan 8.270 nan 0.000 0.484 68 A N 1.952 124.781 122.820 0.014 0.000 2.520 68 A HA 0.287 4.623 4.320 0.028 0.000 0.235 68 A C -1.897 175.713 177.584 0.042 0.000 1.065 68 A CA -1.037 51.021 52.037 0.035 0.000 0.764 68 A CB -0.497 18.519 19.000 0.026 0.000 1.002 68 A HN 0.653 nan 8.150 nan 0.000 0.502 69 P HA 0.171 nan 4.420 nan 0.000 0.275 69 P C -0.653 176.747 177.300 0.167 0.000 1.228 69 P CA -0.169 63.065 63.100 0.222 0.000 0.786 69 P CB 0.620 32.373 31.700 0.088 0.000 0.927 70 E N 1.528 121.921 120.200 0.322 0.000 2.338 70 E HA 0.025 4.392 4.350 0.028 0.000 0.272 70 E C 1.324 177.835 176.600 -0.149 0.000 1.029 70 E CA -0.472 55.967 56.400 0.066 0.000 0.872 70 E CB 0.700 30.470 29.700 0.117 0.000 1.015 70 E HN 0.395 nan 8.360 nan 0.000 0.417 71 K N 3.373 123.647 120.400 -0.209 0.000 2.077 71 K HA -0.298 4.039 4.320 0.028 0.000 0.213 71 K C 1.849 178.082 176.600 -0.611 0.000 1.051 71 K CA 2.211 58.288 56.287 -0.350 0.000 0.929 71 K CB -0.121 32.219 32.500 -0.266 0.000 0.715 71 K HN 0.502 nan 8.250 nan 0.000 0.451 72 K N -0.610 119.432 120.400 -0.596 0.000 2.293 72 K HA -0.175 4.162 4.320 0.028 0.000 0.204 72 K C 1.666 177.777 176.600 -0.815 0.000 1.045 72 K CA 1.831 57.697 56.287 -0.702 0.000 0.933 72 K CB -0.382 31.643 32.500 -0.792 0.000 0.736 72 K HN 0.160 nan 8.250 nan 0.000 0.463 73 F N 0.512 120.143 119.950 -0.532 0.000 2.754 73 F HA 0.121 4.664 4.527 0.027 0.000 0.297 73 F C 0.101 175.719 175.800 -0.304 0.000 1.122 73 F CA -0.169 57.490 58.000 -0.568 0.000 1.400 73 F CB -0.048 38.347 39.000 -1.008 0.000 1.117 73 F HN 0.105 nan 8.300 nan 0.000 0.587 74 H N 0.896 119.879 119.070 -0.144 0.000 2.677 74 H HA -0.136 4.437 4.556 0.028 0.000 0.321 74 H C 0.167 175.422 175.328 -0.122 0.000 1.171 74 H CA 0.302 56.294 56.048 -0.093 0.000 1.139 74 H CB -1.788 27.956 29.762 -0.031 0.000 1.515 74 H HN 0.264 nan 8.280 nan 0.000 0.423 75 L N -0.065 121.072 121.223 -0.142 0.000 2.569 75 L HA 0.271 4.627 4.340 0.028 0.000 0.247 75 L C 1.212 178.108 176.870 0.045 0.000 1.135 75 L CA -0.590 54.162 54.840 -0.147 0.000 0.812 75 L CB 0.481 42.248 42.059 -0.487 0.000 1.431 75 L HN 0.058 nan 8.230 nan 0.000 0.499 76 D N 0.072 120.582 120.400 0.185 0.000 2.441 76 D HA 0.245 4.902 4.640 0.028 0.000 0.221 76 D C 0.654 177.076 176.300 0.203 0.000 1.156 76 D CA -0.234 53.861 54.000 0.159 0.000 0.896 76 D CB 1.580 42.450 40.800 0.115 0.000 1.028 76 D HN 0.548 nan 8.370 nan 0.000 0.509 77 A N 3.394 126.289 122.820 0.126 0.000 2.186 77 A HA -0.025 4.311 4.320 0.028 0.000 0.219 77 A C 1.779 179.427 177.584 0.106 0.000 1.159 77 A CA 1.643 53.745 52.037 0.109 0.000 0.680 77 A CB -0.094 18.942 19.000 0.059 0.000 0.787 77 A HN 0.567 nan 8.150 nan 0.000 0.467 78 A N -2.354 120.530 122.820 0.107 0.000 2.303 78 A HA 0.349 4.686 4.320 0.028 0.000 0.217 78 A C 0.531 178.166 177.584 0.085 0.000 1.205 78 A CA -0.309 51.774 52.037 0.077 0.000 0.875 78 A CB -0.233 18.801 19.000 0.056 0.000 0.910 78 A HN 0.477 nan 8.150 nan 0.000 0.501 79 Y N 1.243 121.527 120.300 -0.026 0.000 2.480 79 Y HA 0.384 4.951 4.550 0.028 0.000 0.341 79 Y C -0.280 175.570 175.900 -0.084 0.000 1.031 79 Y CA -0.357 57.680 58.100 -0.104 0.000 1.295 79 Y CB 0.629 38.932 38.460 -0.262 0.000 1.162 79 Y HN -0.048 nan 8.280 nan 0.000 0.523 80 V N 9.930 129.533 119.914 -0.519 0.000 2.353 80 V HA 0.253 4.390 4.120 0.028 0.000 0.264 80 V C -1.839 173.874 176.094 -0.634 0.000 1.049 80 V CA -1.648 60.420 62.300 -0.386 0.000 0.896 80 V CB 0.169 31.846 31.823 -0.243 0.000 1.025 80 V HN 0.713 nan 8.190 nan 0.000 0.475 81 P HA 0.187 nan 4.420 nan 0.000 0.276 81 P C -0.065 177.161 177.300 -0.124 0.000 1.244 81 P CA -0.190 62.773 63.100 -0.228 0.000 0.801 81 P CB 1.080 32.858 31.700 0.129 0.000 1.006 82 S N 0.684 116.346 115.700 -0.062 0.000 2.576 82 S HA 0.125 4.611 4.470 0.028 0.000 0.276 82 S C 0.935 175.538 174.600 0.005 0.000 1.339 82 S CA -0.401 57.781 58.200 -0.031 0.000 1.039 82 S CB -0.071 63.126 63.200 -0.005 0.000 0.902 82 S HN 0.321 nan 8.310 nan 0.000 0.516 83 R N 1.490 121.989 120.500 -0.001 0.000 2.432 83 R HA 0.196 4.552 4.340 0.028 0.000 0.260 83 R C 0.175 176.480 176.300 0.009 0.000 0.935 83 R CA -0.203 55.903 56.100 0.010 0.000 1.080 83 R CB 0.169 30.473 30.300 0.007 0.000 1.155 83 R HN 0.716 nan 8.270 nan 0.000 0.531 84 E N 1.395 121.601 120.200 0.009 0.000 2.608 84 E HA 0.021 4.388 4.350 0.028 0.000 0.259 84 E C 0.372 176.976 176.600 0.006 0.000 0.951 84 E CA 1.019 57.424 56.400 0.008 0.000 0.945 84 E CB 0.335 30.044 29.700 0.014 0.000 0.916 84 E HN 0.395 nan 8.360 nan 0.000 0.477 88 A N 1.006 123.661 122.820 -0.275 0.000 2.308 88 A HA 0.333 4.670 4.320 0.028 0.000 0.217 88 A C 1.903 179.008 177.584 -0.797 0.000 1.216 88 A CA -0.068 51.609 52.037 -0.599 0.000 0.864 88 A CB -0.359 18.498 19.000 -0.238 0.000 0.902 88 A HN 0.302 nan 8.150 nan 0.000 0.499 89 L N -1.132 119.803 121.223 -0.479 0.000 1.994 89 L HA -0.142 4.215 4.340 0.028 0.000 0.208 89 L C 0.345 176.991 176.870 -0.373 0.000 1.071 89 L CA 1.305 55.962 54.840 -0.306 0.000 0.745 89 L CB -0.369 41.586 42.059 -0.174 0.000 0.892 89 L HN 0.687 nan 8.230 nan 0.000 0.431 90 H N -1.228 117.568 119.070 -0.457 0.000 2.819 90 H HA -0.124 4.448 4.556 0.028 0.000 0.323 90 H C -0.668 173.653 175.328 -1.679 0.000 1.243 90 H CA 0.496 55.849 56.048 -1.158 0.000 1.163 90 H CB -2.156 27.366 29.762 -0.400 0.000 1.493 90 H HN 0.147 nan 8.280 nan 0.000 0.434 91 I N 0.066 120.009 120.570 -1.044 0.000 2.892 91 I HA 0.582 4.769 4.170 0.028 0.000 0.306 91 I C 0.045 176.102 176.117 -0.100 0.000 1.078 91 I CA -0.116 60.886 61.300 -0.496 0.000 1.032 91 I CB 2.252 40.210 38.000 -0.070 0.000 1.229 91 I HN 0.388 nan 8.210 nan 0.000 0.435 92 S N 2.040 117.859 115.700 0.198 0.000 2.615 92 S HA 0.955 5.442 4.470 0.028 0.000 0.269 92 S C -0.811 173.860 174.600 0.117 0.000 1.161 92 S CA -0.520 57.837 58.200 0.263 0.000 0.817 92 S CB 1.603 65.123 63.200 0.532 0.000 1.131 92 S HN 0.965 nan 8.310 nan 0.000 0.467 93 G N -0.353 108.482 108.800 0.058 0.000 2.680 93 G HA2 0.870 4.846 3.960 0.028 0.000 0.290 93 G HA3 0.870 4.846 3.960 0.028 0.000 0.290 93 G C -0.747 174.333 174.900 0.300 0.000 1.355 93 G CA -0.311 44.834 45.100 0.075 0.000 0.903 93 G HN 1.991 nan 8.290 nan 0.000 0.474 94 S N -1.425 114.502 115.700 0.377 0.000 2.688 94 S HA 0.595 5.081 4.470 0.028 0.000 0.269 94 S C -0.118 174.751 174.600 0.448 0.000 1.060 94 S CA 0.375 58.899 58.200 0.539 0.000 0.844 94 S CB 0.641 64.375 63.200 0.891 0.000 1.095 94 S HN 2.071 nan 8.310 nan 0.000 0.466 95 S N 2.060 117.976 115.700 0.360 0.000 2.646 95 S HA 0.838 5.325 4.470 0.028 0.000 0.273 95 S C 0.920 175.630 174.600 0.183 0.000 1.168 95 S CA -0.282 58.060 58.200 0.237 0.000 1.013 95 S CB 0.127 63.423 63.200 0.160 0.000 1.098 95 S HN 2.002 nan 8.310 nan 0.000 0.544 96 A N 0.126 122.929 122.820 -0.028 0.000 2.366 96 A HA 0.627 4.963 4.320 0.028 0.000 0.250 96 A C -0.171 177.229 177.584 -0.306 0.000 1.099 96 A CA -0.373 51.407 52.037 -0.427 0.000 0.794 96 A CB -0.688 18.147 19.000 -0.274 0.000 1.056 96 A HN 1.183 nan 8.150 nan 0.000 0.499 97 F N -2.393 117.585 119.950 0.047 0.000 2.745 97 F HA 0.686 5.230 4.527 0.029 0.000 0.316 97 F C 0.101 175.972 175.800 0.118 0.000 1.155 97 F CA -0.621 57.406 58.000 0.045 0.000 0.937 97 F CB 0.642 39.636 39.000 -0.011 0.000 1.361 97 F HN 0.682 nan 8.300 nan 0.000 0.472 98 T N -2.772 112.008 114.554 0.377 0.000 2.912 98 T HA 0.485 4.851 4.350 0.028 0.000 0.280 98 T C -2.347 172.488 174.700 0.224 0.000 0.989 98 T CA -1.994 60.287 62.100 0.302 0.000 0.995 98 T CB 1.739 70.692 68.868 0.142 0.000 1.077 98 T HN 0.354 nan 8.240 nan 0.000 0.531 99 P HA -0.101 nan 4.420 nan 0.000 0.216 99 P C 1.666 178.906 177.300 -0.100 0.000 1.153 99 P CA 1.754 64.790 63.100 -0.106 0.000 0.858 99 P CB -0.327 31.272 31.700 -0.167 0.000 0.789 100 A N -0.388 122.397 122.820 -0.058 0.000 1.858 100 A HA -0.286 4.051 4.320 0.028 0.000 0.216 100 A C 2.261 179.783 177.584 -0.103 0.000 1.190 100 A CA 1.839 53.831 52.037 -0.077 0.000 0.617 100 A CB -1.502 17.468 19.000 -0.049 0.000 0.827 100 A HN 0.177 nan 8.150 nan 0.000 0.443 101 Q N -0.662 119.101 119.800 -0.061 0.000 2.133 101 Q HA -0.179 4.178 4.340 0.028 0.000 0.208 101 Q C 2.119 177.967 176.000 -0.253 0.000 0.991 101 Q CA 1.501 57.245 55.803 -0.099 0.000 0.867 101 Q CB -0.360 28.392 28.738 0.024 0.000 0.911 101 Q HN 0.672 nan 8.270 nan 0.000 0.417 102 L N 0.603 121.622 121.223 -0.340 0.000 2.042 102 L HA -0.251 4.106 4.340 0.028 0.000 0.210 102 L C 2.128 178.749 176.870 -0.415 0.000 1.076 102 L CA 1.577 56.041 54.840 -0.627 0.000 0.749 102 L CB -0.164 41.496 42.059 -0.665 0.000 0.893 102 L HN 0.223 nan 8.230 nan 0.000 0.432 103 K N -0.373 119.858 120.400 -0.282 0.000 2.057 103 K HA -0.158 4.178 4.320 0.028 0.000 0.207 103 K C 1.785 178.251 176.600 -0.223 0.000 1.049 103 K CA 1.467 57.620 56.287 -0.222 0.000 0.931 103 K CB -0.059 32.343 32.500 -0.163 0.000 0.714 103 K HN 0.350 nan 8.250 nan 0.000 0.440 104 N N 0.405 118.970 118.700 -0.224 0.000 2.223 104 N HA -0.132 4.625 4.740 0.028 0.000 0.185 104 N C 1.756 177.086 175.510 -0.301 0.000 1.016 104 N CA 0.908 53.825 53.050 -0.222 0.000 0.863 104 N CB -0.203 38.161 38.487 -0.204 0.000 0.983 104 N HN -0.026 nan 8.380 nan 0.000 0.429 105 V N 1.577 121.249 119.914 -0.403 0.000 2.283 105 V HA -0.137 4.000 4.120 0.028 0.000 0.243 105 V C 2.427 178.326 176.094 -0.324 0.000 1.039 105 V CA 1.696 63.693 62.300 -0.504 0.000 1.016 105 V CB -0.959 30.479 31.823 -0.643 0.000 0.650 105 V HN 0.265 nan 8.190 nan 0.000 0.449 106 A N -0.124 122.511 122.820 -0.307 0.000 2.032 106 A HA -0.160 4.177 4.320 0.028 0.000 0.221 106 A C 2.320 179.791 177.584 -0.188 0.000 1.165 106 A CA 2.186 54.086 52.037 -0.228 0.000 0.645 106 A CB -0.613 18.265 19.000 -0.203 0.000 0.807 106 A HN 0.595 nan 8.150 nan 0.000 0.453 107 A N -0.794 121.919 122.820 -0.177 0.000 1.930 107 A HA -0.020 4.317 4.320 0.028 0.000 0.215 107 A C 2.091 179.604 177.584 -0.117 0.000 1.176 107 A CA 1.597 53.552 52.037 -0.137 0.000 0.632 107 A CB -0.301 18.625 19.000 -0.122 0.000 0.819 107 A HN 0.493 nan 8.150 nan 0.000 0.445 108 K N -0.276 120.057 120.400 -0.111 0.000 2.103 108 K HA 0.044 4.381 4.320 0.028 0.000 0.204 108 K C 1.727 178.284 176.600 -0.072 0.000 1.052 108 K CA 0.958 57.222 56.287 -0.037 0.000 0.945 108 K CB -0.226 32.307 32.500 0.055 0.000 0.722 108 K HN 0.497 nan 8.250 nan 0.000 0.443 109 L N 0.185 121.315 121.223 -0.154 0.000 2.156 109 L HA -0.070 4.286 4.340 0.028 0.000 0.208 109 L C 2.300 178.937 176.870 -0.388 0.000 1.095 109 L CA 0.613 55.213 54.840 -0.399 0.000 0.770 109 L CB -0.308 41.445 42.059 -0.511 0.000 0.914 109 L HN 0.053 nan 8.230 nan 0.000 0.439 110 R N 0.624 120.981 120.500 -0.238 0.000 2.285 110 R HA -0.100 4.257 4.340 0.028 0.000 0.213 110 R C 1.588 177.807 176.300 -0.135 0.000 1.068 110 R CA 0.750 56.745 56.100 -0.174 0.000 1.004 110 R CB -0.121 30.103 30.300 -0.126 0.000 0.873 110 R HN 0.531 nan 8.270 nan 0.000 0.467 111 E N -0.321 119.801 120.200 -0.130 0.000 2.385 111 E HA -0.028 4.339 4.350 0.028 0.000 0.194 111 E C 1.201 177.757 176.600 -0.074 0.000 1.013 111 E CA 0.501 56.853 56.400 -0.079 0.000 0.866 111 E CB 0.373 30.043 29.700 -0.050 0.000 0.832 111 E HN 0.215 nan 8.360 nan 0.000 0.500 112 K N -0.398 119.918 120.400 -0.139 0.000 2.370 112 K HA 0.106 4.442 4.320 0.028 0.000 0.194 112 K C 0.803 177.363 176.600 -0.067 0.000 1.070 112 K CA 0.352 56.585 56.287 -0.089 0.000 0.998 112 K CB 1.235 33.658 32.500 -0.129 0.000 0.911 112 K HN -0.105 nan 8.250 nan 0.000 0.533 113 T N -2.105 112.354 114.554 -0.159 0.000 2.778 113 T HA 0.592 4.959 4.350 0.028 0.000 0.293 113 T C -0.961 173.689 174.700 -0.082 0.000 1.144 113 T CA -0.229 61.815 62.100 -0.092 0.000 1.010 113 T CB 2.017 70.862 68.868 -0.039 0.000 1.325 113 T HN -0.049 nan 8.240 nan 0.000 0.515 114 A N 0.185 122.977 122.820 -0.046 0.000 2.474 114 A HA 0.669 5.005 4.320 0.028 0.000 0.221 114 A C 1.097 178.674 177.584 -0.012 0.000 1.298 114 A CA 0.607 52.624 52.037 -0.033 0.000 1.008 114 A CB -0.273 18.715 19.000 -0.021 0.000 1.217 114 A HN 1.049 nan 8.150 nan 0.000 0.553 115 G N 1.026 109.832 108.800 0.011 0.000 2.611 115 G HA2 0.458 4.435 3.960 0.028 0.000 0.273 115 G HA3 0.458 4.435 3.960 0.028 0.000 0.273 115 G C -2.409 172.531 174.900 0.066 0.000 1.305 115 G CA -1.109 44.019 45.100 0.046 0.000 1.010 115 G HN 0.160 nan 8.290 nan 0.000 0.509 116 P HA 0.202 nan 4.420 nan 0.000 0.271 116 P C -0.561 176.830 177.300 0.151 0.000 1.220 116 P CA 0.251 63.384 63.100 0.056 0.000 0.768 116 P CB 0.941 32.665 31.700 0.041 0.000 0.848 117 I N 4.242 124.854 120.570 0.070 0.000 2.336 117 I HA 0.249 4.436 4.170 0.028 0.000 0.292 117 I C -0.015 176.190 176.117 0.146 0.000 0.991 117 I CA -0.909 60.507 61.300 0.194 0.000 1.227 117 I CB 0.602 38.642 38.000 0.066 0.000 1.366 117 I HN 0.265 nan 8.210 nan 0.000 0.466 118 Y N 3.505 123.952 120.300 0.245 0.000 2.328 118 Y HA 0.232 4.798 4.550 0.027 0.000 0.337 118 Y C 0.193 176.236 175.900 0.238 0.000 1.008 118 Y CA -0.831 57.405 58.100 0.227 0.000 1.129 118 Y CB 0.896 39.499 38.460 0.239 0.000 1.185 118 Y HN 0.462 nan 8.280 nan 0.000 0.476 119 D N 3.054 123.667 120.400 0.356 0.000 2.339 119 D HA 0.237 4.894 4.640 0.028 0.000 0.241 119 D C -1.100 175.369 176.300 0.281 0.000 1.183 119 D CA -0.152 54.085 54.000 0.396 0.000 0.859 119 D CB 0.850 41.894 40.800 0.407 0.000 1.067 119 D HN 0.237 nan 8.370 nan 0.000 0.484 120 V N 4.887 124.911 119.914 0.184 0.000 2.288 120 V HA 0.140 4.277 4.120 0.028 0.000 0.266 120 V C 0.220 176.252 176.094 -0.103 0.000 1.048 120 V CA -0.912 61.344 62.300 -0.074 0.000 0.842 120 V CB 0.813 32.419 31.823 -0.361 0.000 1.064 120 V HN 0.531 nan 8.190 nan 0.000 0.472 121 D N 4.325 124.615 120.400 -0.184 0.000 2.343 121 D HA 0.208 4.865 4.640 0.028 0.000 0.255 121 D C 0.569 176.645 176.300 -0.373 0.000 1.187 121 D CA 0.043 53.899 54.000 -0.240 0.000 0.875 121 D CB 1.369 42.240 40.800 0.118 0.000 1.136 121 D HN 0.455 nan 8.370 nan 0.000 0.469 122 L N 3.699 124.635 121.223 -0.477 0.000 2.818 122 L HA 0.271 4.628 4.340 0.028 0.000 0.243 122 L C 0.716 177.394 176.870 -0.320 0.000 1.185 122 L CA -0.235 54.349 54.840 -0.427 0.000 0.988 122 L CB 0.033 41.824 42.059 -0.446 0.000 1.292 122 L HN 0.042 nan 8.230 nan 0.000 0.519 123 R N 0.538 120.859 120.500 -0.298 0.000 2.254 123 R HA 0.141 4.498 4.340 0.028 0.000 0.318 123 R C 0.752 176.964 176.300 -0.147 0.000 1.031 123 R CA -0.181 55.755 56.100 -0.274 0.000 0.905 123 R CB 1.481 31.465 30.300 -0.528 0.000 1.050 123 R HN 0.104 nan 8.270 nan 0.000 0.456 124 Q N 2.469 122.196 119.800 -0.121 0.000 2.187 124 Q HA -0.074 4.283 4.340 0.028 0.000 0.199 124 Q C 0.117 176.110 176.000 -0.011 0.000 0.957 124 Q CA 0.690 56.453 55.803 -0.066 0.000 0.857 124 Q CB 0.419 29.105 28.738 -0.087 0.000 0.929 124 Q HN 0.582 nan 8.270 nan 0.000 0.453 125 E N 0.967 121.151 120.200 -0.026 0.000 2.415 125 E HA 0.023 4.390 4.350 0.028 0.000 0.262 125 E C -0.838 175.863 176.600 0.168 0.000 1.038 125 E CA 0.137 56.565 56.400 0.047 0.000 0.921 125 E CB 0.739 30.452 29.700 0.021 0.000 0.950 125 E HN -0.030 nan 8.360 nan 0.000 0.438 126 S N 3.084 118.919 115.700 0.225 0.000 2.455 126 S HA 0.145 4.631 4.470 0.028 0.000 0.278 126 S C -0.023 174.813 174.600 0.393 0.000 1.216 126 S CA -0.497 57.875 58.200 0.288 0.000 1.055 126 S CB -0.143 63.191 63.200 0.223 0.000 0.939 126 S HN 0.586 nan 8.310 nan 0.000 0.494 127 H N 0.603 119.753 119.070 0.133 0.000 2.946 127 H HA 0.894 5.466 4.556 0.026 0.000 0.365 127 H C 0.070 175.403 175.328 0.009 0.000 1.197 127 H CA -0.951 55.145 56.048 0.081 0.000 1.131 127 H CB 1.217 30.982 29.762 0.004 0.000 1.849 127 H HN 0.687 nan 8.280 nan 0.000 0.555 128 G N -0.246 108.401 108.800 -0.254 0.000 2.529 128 G HA2 0.384 4.361 3.960 0.028 0.000 0.238 128 G HA3 0.384 4.361 3.960 0.028 0.000 0.238 128 G C -2.232 172.282 174.900 -0.644 0.000 1.207 128 G CA -0.843 44.051 45.100 -0.343 0.000 0.928 128 G HN 0.486 nan 8.290 nan 0.000 0.495 129 Y N -0.701 119.508 120.300 -0.152 0.000 2.354 129 Y HA 0.644 5.211 4.550 0.029 0.000 0.330 129 Y C -0.751 175.028 175.900 -0.203 0.000 1.011 129 Y CA -0.727 57.283 58.100 -0.150 0.000 1.099 129 Y CB 2.340 40.740 38.460 -0.100 0.000 1.179 129 Y HN 0.322 nan 8.280 nan 0.000 0.442 130 L N 4.519 125.650 121.223 -0.154 0.000 2.276 130 L HA 0.405 4.762 4.340 0.028 0.000 0.286 130 L C -0.089 176.706 176.870 -0.125 0.000 1.024 130 L CA -0.415 54.291 54.840 -0.224 0.000 0.826 130 L CB 0.681 42.498 42.059 -0.402 0.000 1.211 130 L HN 0.680 nan 8.230 nan 0.000 0.422 131 D N 3.674 124.018 120.400 -0.094 0.000 2.811 131 D HA -0.218 4.438 4.640 0.028 0.000 0.231 131 D C 1.315 177.600 176.300 -0.025 0.000 1.157 131 D CA 1.475 55.440 54.000 -0.060 0.000 0.716 131 D CB -0.957 39.806 40.800 -0.062 0.000 1.077 131 D HN 1.047 nan 8.370 nan 0.000 0.428 132 G N -1.052 107.755 108.800 0.013 0.000 2.234 132 G HA2 -0.333 3.643 3.960 0.028 0.000 0.260 132 G HA3 -0.333 3.643 3.960 0.028 0.000 0.260 132 G C 0.430 175.408 174.900 0.129 0.000 0.987 132 G CA 0.247 45.383 45.100 0.059 0.000 0.625 132 G HN 0.543 nan 8.290 nan 0.000 0.532 133 I N 3.172 123.771 120.570 0.048 0.000 2.379 133 I HA 0.224 4.411 4.170 0.028 0.000 0.290 133 I C -1.785 174.308 176.117 -0.040 0.000 1.063 133 I CA -1.760 59.543 61.300 0.005 0.000 1.351 133 I CB 0.737 38.697 38.000 -0.066 0.000 1.410 133 I HN -0.019 nan 8.210 nan 0.000 0.505 134 P HA 0.152 nan 4.420 nan 0.000 0.276 134 P C -0.554 176.587 177.300 -0.265 0.000 1.253 134 P CA 0.087 62.993 63.100 -0.324 0.000 0.766 134 P CB 1.199 32.780 31.700 -0.198 0.000 0.845 135 V N 0.936 120.668 119.914 -0.304 0.000 3.102 135 V HA 0.897 5.033 4.120 0.028 0.000 0.312 135 V C -0.313 175.821 176.094 0.066 0.000 1.135 135 V CA -1.120 61.114 62.300 -0.110 0.000 1.022 135 V CB 1.889 33.611 31.823 -0.170 0.000 1.056 135 V HN 0.655 nan 8.190 nan 0.000 0.436 136 S N 0.948 116.788 115.700 0.233 0.000 2.570 136 S HA 0.550 5.036 4.470 0.028 0.000 0.286 136 S C -1.016 173.850 174.600 0.443 0.000 1.099 136 S CA -0.586 57.817 58.200 0.339 0.000 0.913 136 S CB 2.103 65.409 63.200 0.178 0.000 1.085 136 S HN 1.311 nan 8.310 nan 0.000 0.480 137 W N 3.828 125.214 121.300 0.143 0.000 2.416 137 W HA 0.351 5.041 4.660 0.050 0.000 0.318 137 W C -1.743 174.703 176.519 -0.120 0.000 1.150 137 W CA -0.620 56.610 57.345 -0.191 0.000 1.392 137 W CB 0.374 29.630 29.460 -0.340 0.000 1.311 137 W HN 0.821 nan 8.180 nan 0.000 0.436 138 Y N 5.592 125.400 120.300 -0.821 0.000 2.335 138 Y HA 0.514 5.079 4.550 0.025 0.000 0.339 138 Y C 0.264 175.597 175.900 -0.945 0.000 0.987 138 Y CA -0.001 57.654 58.100 -0.743 0.000 1.140 138 Y CB 0.889 38.978 38.460 -0.619 0.000 1.173 138 Y HN 0.398 nan 8.280 nan 0.000 0.486 139 G N 4.621 112.804 108.800 -1.028 0.000 2.473 139 G HA2 0.308 4.284 3.960 0.028 0.000 0.321 139 G HA3 0.308 4.284 3.960 0.028 0.000 0.321 139 G C -1.160 173.345 174.900 -0.658 0.000 1.200 139 G CA -0.919 43.853 45.100 -0.547 0.000 0.963 139 G HN 0.684 nan 8.290 nan 0.000 0.483 140 E N 0.076 120.218 120.200 -0.097 0.000 2.653 140 E HA -0.054 4.312 4.350 0.028 0.000 0.264 140 E C 0.542 176.972 176.600 -0.283 0.000 0.949 140 E CA 0.654 57.005 56.400 -0.082 0.000 0.953 140 E CB 0.489 30.194 29.700 0.007 0.000 0.925 140 E HN 0.605 nan 8.360 nan 0.000 0.475 141 R N 1.757 122.052 120.500 -0.342 0.000 4.010 141 R HA -0.268 4.089 4.340 0.028 0.000 0.409 141 R C -0.167 175.829 176.300 -0.507 0.000 1.120 141 R CA 0.976 56.700 56.100 -0.626 0.000 1.244 141 R CB -1.041 28.282 30.300 -1.629 0.000 1.799 141 R HN 0.851 nan 8.270 nan 0.000 0.559 142 D N -2.434 117.632 120.400 -0.556 0.000 2.873 142 D HA -0.169 4.488 4.640 0.028 0.000 0.228 142 D C -0.731 175.541 176.300 -0.045 0.000 1.122 142 D CA 1.390 55.164 54.000 -0.376 0.000 0.758 142 D CB -0.834 39.966 40.800 0.001 0.000 1.094 142 D HN 0.470 nan 8.370 nan 0.000 0.434 143 W N -0.013 121.095 121.300 -0.320 0.000 2.616 143 W HA 0.709 5.383 4.660 0.024 0.000 0.419 143 W C 1.606 178.036 176.519 -0.148 0.000 0.835 143 W CA -0.171 57.009 57.345 -0.275 0.000 2.483 143 W CB -0.846 28.305 29.460 -0.516 0.000 1.289 143 W HN 0.252 nan 8.180 nan 0.000 0.755 144 A N 0.639 123.487 122.820 0.046 0.000 2.125 144 A HA -0.160 4.177 4.320 0.028 0.000 0.219 144 A C 1.559 179.195 177.584 0.087 0.000 1.156 144 A CA 1.473 53.549 52.037 0.065 0.000 0.671 144 A CB -0.083 18.935 19.000 0.030 0.000 0.794 144 A HN 0.134 nan 8.150 nan 0.000 0.459 145 N N -0.671 118.054 118.700 0.041 0.000 2.235 145 N HA 0.162 4.918 4.740 0.028 0.000 0.231 145 N C -0.378 175.096 175.510 -0.061 0.000 1.177 145 N CA -0.362 52.692 53.050 0.006 0.000 0.874 145 N CB 0.261 38.753 38.487 0.009 0.000 1.097 145 N HN 0.356 nan 8.380 nan 0.000 0.518 146 L N 0.772 121.934 121.223 -0.101 0.000 2.601 146 L HA 0.197 4.553 4.340 0.028 0.000 0.277 146 L C 1.395 178.173 176.870 -0.154 0.000 1.219 146 L CA 1.261 55.956 54.840 -0.242 0.000 0.915 146 L CB -0.174 41.653 42.059 -0.386 0.000 1.160 146 L HN 0.494 nan 8.230 nan 0.000 0.494 147 G N 2.834 111.534 108.800 -0.166 0.000 2.253 147 G HA2 -0.279 3.698 3.960 0.028 0.000 0.251 147 G HA3 -0.279 3.698 3.960 0.028 0.000 0.251 147 G C 0.627 175.490 174.900 -0.062 0.000 0.998 147 G CA 0.402 45.442 45.100 -0.100 0.000 0.621 147 G HN 0.639 nan 8.290 nan 0.000 0.524 148 K N 1.316 121.680 120.400 -0.060 0.000 2.219 148 K HA 0.481 4.818 4.320 0.028 0.000 0.258 148 K C 1.084 177.662 176.600 -0.037 0.000 1.008 148 K CA 0.384 56.645 56.287 -0.043 0.000 0.928 148 K CB 0.785 33.258 32.500 -0.044 0.000 0.983 148 K HN 0.510 nan 8.250 nan 0.000 0.484 149 S N -0.064 115.624 115.700 -0.019 0.000 2.617 149 S HA -0.013 4.474 4.470 0.028 0.000 0.269 149 S C 1.174 175.774 174.600 -0.001 0.000 1.292 149 S CA -0.566 57.637 58.200 0.005 0.000 1.010 149 S CB 1.637 64.864 63.200 0.045 0.000 0.944 149 S HN 0.754 nan 8.310 nan 0.000 0.536 150 Q N 0.402 120.209 119.800 0.012 0.000 2.096 150 Q HA -0.274 4.083 4.340 0.028 0.000 0.204 150 Q C 1.946 177.960 176.000 0.023 0.000 0.982 150 Q CA 2.363 58.166 55.803 0.001 0.000 0.850 150 Q CB -0.561 28.174 28.738 -0.006 0.000 0.901 150 Q HN 1.003 nan 8.270 nan 0.000 0.422 151 H N 0.166 119.230 119.070 -0.010 0.000 2.290 151 H HA -0.121 4.453 4.556 0.031 0.000 0.298 151 H C 1.628 176.954 175.328 -0.003 0.000 1.087 151 H CA 2.365 58.411 56.048 -0.003 0.000 1.291 151 H CB -0.079 29.684 29.762 0.001 0.000 1.369 151 H HN 0.445 nan 8.280 nan 0.000 0.492 152 E N 0.030 120.064 120.200 -0.277 0.000 2.058 152 E HA -0.187 4.180 4.350 0.028 0.000 0.194 152 E C 2.464 178.951 176.600 -0.188 0.000 0.997 152 E CA 1.003 57.229 56.400 -0.290 0.000 0.801 152 E CB -0.279 29.347 29.700 -0.124 0.000 0.746 152 E HN 0.618 nan 8.360 nan 0.000 0.450 153 A N 1.349 124.106 122.820 -0.104 0.000 1.873 153 A HA -0.211 4.126 4.320 0.028 0.000 0.218 153 A C 2.193 179.751 177.584 -0.043 0.000 1.193 153 A CA 1.422 53.428 52.037 -0.052 0.000 0.629 153 A CB -0.859 18.123 19.000 -0.029 0.000 0.826 153 A HN 0.181 nan 8.150 nan 0.000 0.447 154 L N -1.044 120.147 121.223 -0.053 0.000 2.362 154 L HA -0.131 4.226 4.340 0.028 0.000 0.219 154 L C 2.867 179.706 176.870 -0.052 0.000 1.134 154 L CA 0.687 55.514 54.840 -0.022 0.000 0.807 154 L CB -0.572 41.493 42.059 0.010 0.000 0.927 154 L HN 0.484 nan 8.230 nan 0.000 0.447 155 A N -0.220 122.511 122.820 -0.149 0.000 1.930 155 A HA -0.203 4.134 4.320 0.028 0.000 0.215 155 A C 2.165 179.712 177.584 -0.061 0.000 1.176 155 A CA 1.384 53.336 52.037 -0.142 0.000 0.632 155 A CB -0.394 18.435 19.000 -0.286 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.445 156 D N -0.161 120.197 120.400 -0.070 0.000 2.097 156 D HA -0.225 4.432 4.640 0.028 0.000 0.195 156 D C 1.843 178.164 176.300 0.035 0.000 0.989 156 D CA 1.635 55.615 54.000 -0.033 0.000 0.827 156 D CB -0.146 40.632 40.800 -0.036 0.000 0.966 156 D HN 0.646 nan 8.370 nan 0.000 0.456 157 E N 0.338 120.563 120.200 0.042 0.000 2.031 157 E HA -0.216 4.150 4.350 0.028 0.000 0.193 157 E C 2.454 179.099 176.600 0.074 0.000 0.994 157 E CA 0.807 57.251 56.400 0.074 0.000 0.800 157 E CB 0.040 29.784 29.700 0.074 0.000 0.752 157 E HN 0.199 nan 8.360 nan 0.000 0.447 158 R N -0.233 120.303 120.500 0.059 0.000 2.094 158 R HA -0.209 4.148 4.340 0.028 0.000 0.239 158 R C 2.744 179.108 176.300 0.105 0.000 1.137 158 R CA 1.783 57.922 56.100 0.065 0.000 0.943 158 R CB -0.935 29.395 30.300 0.050 0.000 0.850 158 R HN 0.461 nan 8.270 nan 0.000 0.433 159 H N 1.592 120.668 119.070 0.010 0.000 2.319 159 H HA -0.165 4.392 4.556 0.002 0.000 0.297 159 H C 2.002 177.342 175.328 0.020 0.000 1.097 159 H CA 2.314 58.370 56.048 0.014 0.000 1.285 159 H CB 0.123 29.869 29.762 -0.027 0.000 1.368 159 H HN 0.253 nan 8.280 nan 0.000 0.495 160 R N -0.171 120.338 120.500 0.016 0.000 2.276 160 R HA -0.006 4.351 4.340 0.028 0.000 0.196 160 R C 1.909 178.255 176.300 0.076 0.000 0.961 160 R CA 0.272 56.333 56.100 -0.065 0.000 1.024 160 R CB -0.183 29.997 30.300 -0.201 0.000 0.940 160 R HN 0.180 nan 8.270 nan 0.000 0.480 161 L N 0.904 122.179 121.223 0.086 0.000 2.131 161 L HA 0.012 4.369 4.340 0.028 0.000 0.206 161 L C 2.155 178.993 176.870 -0.053 0.000 1.087 161 L CA 1.744 56.608 54.840 0.040 0.000 0.767 161 L CB -0.761 41.315 42.059 0.029 0.000 0.917 161 L HN 0.238 nan 8.230 nan 0.000 0.441 162 H N -0.846 118.169 119.070 -0.091 0.000 2.428 162 H HA 0.066 4.635 4.556 0.023 0.000 0.296 162 H C 2.030 177.273 175.328 -0.141 0.000 1.062 162 H CA 1.235 57.212 56.048 -0.118 0.000 1.350 162 H CB 0.270 29.965 29.762 -0.112 0.000 1.403 162 H HN 0.295 nan 8.280 nan 0.000 0.533 163 A N 0.202 122.899 122.820 -0.205 0.000 2.121 163 A HA 0.077 4.414 4.320 0.028 0.000 0.218 163 A C 2.355 179.858 177.584 -0.134 0.000 1.154 163 A CA 1.084 53.006 52.037 -0.192 0.000 0.679 163 A CB -0.814 18.047 19.000 -0.231 0.000 0.795 163 A HN 0.541 nan 8.150 nan 0.000 0.458 164 A N -0.956 121.795 122.820 -0.115 0.000 2.119 164 A HA 0.308 4.644 4.320 0.028 0.000 0.216 164 A C 0.941 178.420 177.584 -0.175 0.000 1.152 164 A CA 0.174 52.164 52.037 -0.077 0.000 0.708 164 A CB -0.421 18.512 19.000 -0.113 0.000 0.805 164 A HN 0.524 nan 8.150 nan 0.000 0.460 165 L N 0.200 121.241 121.223 -0.303 0.000 2.410 165 L HA 0.225 4.581 4.340 0.028 0.000 0.273 165 L C 0.465 177.133 176.870 -0.337 0.000 1.152 165 L CA 0.650 55.227 54.840 -0.437 0.000 0.855 165 L CB -0.459 41.210 42.059 -0.650 0.000 1.129 165 L HN 0.542 nan 8.230 nan 0.000 0.463 166 H N 2.022 121.037 119.070 -0.092 0.000 3.080 166 H HA -0.166 4.405 4.556 0.025 0.000 0.254 166 H C -0.367 174.940 175.328 -0.036 0.000 1.179 166 H CA 1.115 57.130 56.048 -0.057 0.000 1.144 166 H CB -1.393 28.337 29.762 -0.052 0.000 1.261 166 H HN 0.637 nan 8.280 nan 0.000 0.333 167 K N 0.208 120.632 120.400 0.039 0.000 2.350 167 K HA 0.481 4.818 4.320 0.028 0.000 0.241 167 K C 0.210 176.839 176.600 0.049 0.000 0.994 167 K CA -0.715 55.599 56.287 0.045 0.000 0.839 167 K CB 1.697 34.219 32.500 0.036 0.000 1.244 167 K HN -0.117 nan 8.250 nan 0.000 0.443 168 T N 1.805 116.401 114.554 0.070 0.000 2.761 168 T HA 0.251 4.618 4.350 0.028 0.000 0.296 168 T C -0.116 174.664 174.700 0.135 0.000 0.934 168 T CA -0.609 61.542 62.100 0.086 0.000 1.091 168 T CB 0.278 69.196 68.868 0.085 0.000 0.896 168 T HN 0.400 nan 8.240 nan 0.000 0.515 169 V N 1.917 121.918 119.914 0.144 0.000 2.864 169 V HA 0.718 4.855 4.120 0.028 0.000 0.314 169 V C -1.301 174.979 176.094 0.310 0.000 1.073 169 V CA -1.325 61.124 62.300 0.248 0.000 0.956 169 V CB 1.762 33.677 31.823 0.152 0.000 1.023 169 V HN 0.697 nan 8.190 nan 0.000 0.435 170 Y N 6.200 126.664 120.300 0.273 0.000 2.356 170 Y HA 0.759 5.321 4.550 0.021 0.000 0.334 170 Y C -0.655 175.394 175.900 0.247 0.000 0.958 170 Y CA -1.995 56.224 58.100 0.199 0.000 1.196 170 Y CB 1.263 39.827 38.460 0.174 0.000 1.137 170 Y HN 0.906 nan 8.280 nan 0.000 0.485 171 I N 5.484 125.937 120.570 -0.196 0.000 2.530 171 I HA 0.940 5.126 4.170 0.028 0.000 0.297 171 I C -1.478 174.355 176.117 -0.474 0.000 1.011 171 I CA -0.436 60.690 61.300 -0.290 0.000 1.107 171 I CB 1.203 39.135 38.000 -0.113 0.000 1.285 171 I HN 0.781 nan 8.210 nan 0.000 0.436 172 A N 8.068 130.618 122.820 -0.450 0.000 2.602 172 A HA 0.941 5.278 4.320 0.028 0.000 0.290 172 A C -3.084 174.378 177.584 -0.204 0.000 1.114 172 A CA -1.014 50.839 52.037 -0.307 0.000 0.683 172 A CB 1.819 20.617 19.000 -0.336 0.000 1.281 172 A HN 0.582 nan 8.150 nan 0.000 0.416 173 P HA 0.569 nan 4.420 nan 0.000 0.287 173 P C -1.027 176.182 177.300 -0.152 0.000 1.270 173 P CA -0.367 62.655 63.100 -0.129 0.000 0.844 173 P CB 1.104 32.761 31.700 -0.072 0.000 1.068 174 L N 1.555 122.651 121.223 -0.212 0.000 2.312 174 L HA 0.489 4.845 4.340 0.028 0.000 0.281 174 L C 1.483 178.242 176.870 -0.186 0.000 1.070 174 L CA -0.185 54.500 54.840 -0.259 0.000 0.805 174 L CB 1.042 42.869 42.059 -0.387 0.000 1.174 174 L HN 0.521 nan 8.230 nan 0.000 0.434 175 G N 2.159 110.822 108.800 -0.228 0.000 2.829 175 G HA2 0.313 4.290 3.960 0.028 0.000 0.173 175 G HA3 0.313 4.290 3.960 0.028 0.000 0.173 175 G C -0.580 174.267 174.900 -0.089 0.000 1.476 175 G CA -0.453 44.606 45.100 -0.069 0.000 1.072 175 G HN 0.513 nan 8.290 nan 0.000 0.577 176 K N 1.180 121.689 120.400 0.181 0.000 2.473 176 K HA 0.393 4.730 4.320 0.028 0.000 0.246 176 K C -0.704 176.254 176.600 0.596 0.000 1.011 176 K CA -0.566 55.863 56.287 0.237 0.000 0.984 176 K CB 0.516 33.108 32.500 0.152 0.000 1.250 176 K HN 0.748 nan 8.250 nan 0.000 0.454 177 H N 0.236 119.333 119.070 0.046 0.000 2.100 177 H HA 0.000 4.573 4.556 0.028 0.000 0.144 177 H C -0.367 175.006 175.328 0.075 0.000 1.025 177 H CA -0.503 55.579 56.048 0.056 0.000 0.568 177 H CB -0.654 29.134 29.762 0.044 0.000 0.881 177 H HN 0.322 nan 8.280 nan 0.000 0.374 178 K N 0.998 121.314 120.400 -0.140 0.000 3.035 178 K HA -0.133 4.204 4.320 0.028 0.000 0.262 178 K C -0.443 176.054 176.600 -0.170 0.000 1.024 178 K CA 0.693 56.893 56.287 -0.144 0.000 0.748 178 K CB -1.777 30.756 32.500 0.056 0.000 1.247 178 K HN 0.573 nan 8.250 nan 0.000 0.482 179 L N -0.473 120.496 121.223 -0.424 0.000 2.333 179 L HA 0.520 4.877 4.340 0.028 0.000 0.269 179 L C -1.866 174.884 176.870 -0.200 0.000 1.010 179 L CA -2.745 52.003 54.840 -0.153 0.000 0.818 179 L CB 1.601 43.684 42.059 0.041 0.000 1.306 179 L HN -0.206 nan 8.230 nan 0.000 0.430 180 P HA -0.039 nan 4.420 nan 0.000 0.271 180 P C -1.172 176.173 177.300 0.076 0.000 1.228 180 P CA 0.185 63.313 63.100 0.046 0.000 0.797 180 P CB 0.371 32.213 31.700 0.236 0.000 0.914 181 E N 0.174 120.430 120.200 0.094 0.000 2.499 181 E HA 0.432 4.799 4.350 0.028 0.000 0.327 181 E C 0.117 176.785 176.600 0.113 0.000 0.929 181 E CA 0.012 56.479 56.400 0.112 0.000 0.788 181 E CB -0.123 29.625 29.700 0.080 0.000 1.452 181 E HN 0.648 nan 8.360 nan 0.000 0.387 182 G N 2.523 111.413 108.800 0.149 0.000 2.547 182 G HA2 0.083 4.059 3.960 0.028 0.000 0.271 182 G HA3 0.083 4.059 3.960 0.028 0.000 0.271 182 G C 0.720 175.750 174.900 0.217 0.000 1.209 182 G CA 0.038 45.228 45.100 0.149 0.000 0.959 182 G HN 1.750 nan 8.290 nan 0.000 0.563 183 G N -1.110 107.774 108.800 0.140 0.000 2.416 183 G HA2 0.572 4.548 3.960 0.028 0.000 0.203 183 G HA3 0.572 4.548 3.960 0.028 0.000 0.203 183 G C -0.334 174.659 174.900 0.154 0.000 1.227 183 G CA 1.036 46.202 45.100 0.111 0.000 1.041 183 G HN 2.704 nan 8.290 nan 0.000 0.546 184 E N -2.458 117.848 120.200 0.177 0.000 2.416 184 E HA 0.609 4.976 4.350 0.028 0.000 0.280 184 E C -1.216 175.518 176.600 0.223 0.000 1.055 184 E CA -0.645 55.853 56.400 0.164 0.000 0.825 184 E CB 2.027 31.774 29.700 0.079 0.000 1.312 184 E HN 1.920 nan 8.360 nan 0.000 0.452 185 V N 0.597 120.618 119.914 0.179 0.000 2.604 185 V HA 0.886 5.022 4.120 0.028 0.000 0.305 185 V C -1.280 174.873 176.094 0.098 0.000 1.043 185 V CA -0.318 62.091 62.300 0.181 0.000 0.888 185 V CB 1.297 33.228 31.823 0.182 0.000 0.995 185 V HN 0.886 nan 8.190 nan 0.000 0.429 186 R N 3.713 124.259 120.500 0.077 0.000 2.795 186 R HA 0.647 5.003 4.340 0.028 0.000 0.268 186 R C -0.911 175.410 176.300 0.035 0.000 1.041 186 R CA -1.063 55.062 56.100 0.042 0.000 0.927 186 R CB 1.475 31.784 30.300 0.015 0.000 1.235 186 R HN 0.745 nan 8.270 nan 0.000 0.463 187 R N 1.237 121.752 120.500 0.025 0.000 2.215 187 R HA 0.317 4.674 4.340 0.028 0.000 0.336 187 R C -0.838 175.463 176.300 0.002 0.000 0.996 187 R CA -0.566 55.550 56.100 0.026 0.000 0.847 187 R CB 1.242 31.565 30.300 0.039 0.000 1.127 187 R HN 0.473 nan 8.270 nan 0.000 0.465 188 V N 5.516 125.411 119.914 -0.033 0.000 2.540 188 V HA -0.052 4.084 4.120 0.028 0.000 0.297 188 V C 0.691 176.730 176.094 -0.091 0.000 1.024 188 V CA 0.576 62.822 62.300 -0.091 0.000 1.105 188 V CB 1.414 33.143 31.823 -0.157 0.000 0.938 188 V HN 0.870 nan 8.190 nan 0.000 0.482 189 Q N 3.090 122.842 119.800 -0.079 0.000 2.322 189 Q HA 0.265 4.622 4.340 0.028 0.000 0.250 189 Q C 0.536 176.473 176.000 -0.104 0.000 0.853 189 Q CA 0.341 56.113 55.803 -0.052 0.000 0.951 189 Q CB 0.885 29.631 28.738 0.013 0.000 1.114 189 Q HN 0.694 nan 8.270 nan 0.000 0.523 190 K N 0.327 120.660 120.400 -0.113 0.000 2.427 190 K HA 0.557 4.893 4.320 0.028 0.000 0.252 190 K C -1.506 175.017 176.600 -0.129 0.000 0.931 190 K CA -0.432 55.792 56.287 -0.106 0.000 0.793 190 K CB 2.246 34.705 32.500 -0.068 0.000 1.211 190 K HN -0.240 nan 8.250 nan 0.000 0.426 191 V N 4.054 123.894 119.914 -0.124 0.000 2.577 191 V HA 0.384 4.520 4.120 0.028 0.000 0.303 191 V C -0.992 175.063 176.094 -0.064 0.000 1.042 191 V CA -0.639 61.589 62.300 -0.120 0.000 0.872 191 V CB 1.850 33.573 31.823 -0.168 0.000 0.998 191 V HN 0.825 nan 8.190 nan 0.000 0.423 192 Q N 1.383 121.170 119.800 -0.023 0.000 2.423 192 Q HA 0.550 4.907 4.340 0.028 0.000 0.278 192 Q C -0.832 175.208 176.000 0.068 0.000 1.097 192 Q CA -0.620 55.187 55.803 0.007 0.000 0.809 192 Q CB 2.832 31.555 28.738 -0.025 0.000 1.391 192 Q HN 0.673 nan 8.270 nan 0.000 0.428 193 T N 0.637 115.196 114.554 0.009 0.000 2.907 193 T HA 0.069 4.436 4.350 0.028 0.000 0.284 193 T C 0.911 175.604 174.700 -0.010 0.000 1.004 193 T CA -0.271 61.811 62.100 -0.031 0.000 1.063 193 T CB 1.045 69.854 68.868 -0.099 0.000 0.992 193 T HN 0.538 nan 8.240 nan 0.000 0.483 194 E N 1.762 121.948 120.200 -0.024 0.000 2.085 194 E HA -0.195 4.171 4.350 0.028 0.000 0.194 194 E C 1.918 178.360 176.600 -0.264 0.000 0.994 194 E CA 1.384 57.837 56.400 0.088 0.000 0.801 194 E CB 0.065 29.831 29.700 0.109 0.000 0.743 194 E HN 0.737 nan 8.360 nan 0.000 0.453 195 Q N 0.460 119.799 119.800 -0.769 0.000 2.135 195 Q HA -0.207 4.149 4.340 0.028 0.000 0.204 195 Q C 1.683 177.476 176.000 -0.345 0.000 0.981 195 Q CA 1.735 56.965 55.803 -0.955 0.000 0.856 195 Q CB 0.047 28.255 28.738 -0.885 0.000 0.902 195 Q HN 0.329 nan 8.270 nan 0.000 0.425 196 E N -0.499 119.554 120.200 -0.245 0.000 2.107 196 E HA -0.113 4.253 4.350 0.028 0.000 0.191 196 E C 2.079 178.572 176.600 -0.179 0.000 0.982 196 E CA 1.098 57.398 56.400 -0.166 0.000 0.809 196 E CB 0.143 29.764 29.700 -0.132 0.000 0.756 196 E HN 0.178 nan 8.360 nan 0.000 0.459 197 V N 1.495 121.271 119.914 -0.231 0.000 2.515 197 V HA -0.227 3.910 4.120 0.028 0.000 0.250 197 V C 2.288 178.277 176.094 -0.175 0.000 1.058 197 V CA 1.704 63.828 62.300 -0.293 0.000 1.064 197 V CB -0.491 30.958 31.823 -0.624 0.000 0.675 197 V HN 0.307 nan 8.190 nan 0.000 0.461 198 A N -0.201 122.566 122.820 -0.089 0.000 1.902 198 A HA -0.237 4.100 4.320 0.028 0.000 0.217 198 A C 2.118 179.673 177.584 -0.049 0.000 1.181 198 A CA 1.799 53.825 52.037 -0.018 0.000 0.623 198 A CB -0.452 18.645 19.000 0.163 0.000 0.818 198 A HN 0.603 nan 8.150 nan 0.000 0.443 199 E N -0.302 119.862 120.200 -0.059 0.000 2.265 199 E HA -0.044 4.322 4.350 0.028 0.000 0.196 199 E C 1.973 178.527 176.600 -0.076 0.000 0.996 199 E CA 0.756 57.123 56.400 -0.056 0.000 0.832 199 E CB -0.207 29.462 29.700 -0.052 0.000 0.756 199 E HN 0.633 nan 8.360 nan 0.000 0.491 200 A N 0.688 123.448 122.820 -0.100 0.000 2.123 200 A HA 0.196 4.533 4.320 0.028 0.000 0.214 200 A C 2.055 179.569 177.584 -0.116 0.000 1.152 200 A CA 0.938 52.910 52.037 -0.108 0.000 0.728 200 A CB 0.079 19.001 19.000 -0.131 0.000 0.814 200 A HN 0.226 nan 8.150 nan 0.000 0.464 201 A N -1.175 121.571 122.820 -0.124 0.000 2.348 201 A HA 0.514 4.851 4.320 0.028 0.000 0.224 201 A C 1.284 178.797 177.584 -0.117 0.000 1.227 201 A CA 0.903 52.855 52.037 -0.141 0.000 0.885 201 A CB -0.854 18.032 19.000 -0.190 0.000 0.933 201 A HN 1.968 nan 8.150 nan 0.000 0.506 205 Y N 1.113 121.492 120.300 0.132 0.000 2.406 205 Y HA 0.690 5.256 4.550 0.028 0.000 0.340 205 Y C -1.853 174.241 175.900 0.323 0.000 0.975 205 Y CA -1.053 57.178 58.100 0.219 0.000 1.056 205 Y CB 1.585 40.127 38.460 0.136 0.000 1.210 205 Y HN 0.537 nan 8.280 nan 0.000 0.448 206 F N 6.352 125.916 119.950 -0.643 0.000 2.588 206 F HA 0.600 5.145 4.527 0.030 0.000 0.318 206 F C -1.641 173.682 175.800 -0.795 0.000 1.155 206 F CA -0.714 56.930 58.000 -0.594 0.000 0.967 206 F CB 1.176 39.817 39.000 -0.598 0.000 1.236 206 F HN 0.524 nan 8.300 nan 0.000 0.455 207 R N 6.034 125.797 120.500 -1.228 0.000 2.387 207 R HA 0.728 5.085 4.340 0.028 0.000 0.314 207 R C -1.822 173.997 176.300 -0.801 0.000 0.958 207 R CA -0.403 55.218 56.100 -0.798 0.000 0.846 207 R CB 0.892 30.977 30.300 -0.359 0.000 1.147 207 R HN 0.708 nan 8.270 nan 0.000 0.447 208 I N 3.718 123.980 120.570 -0.513 0.000 2.448 208 I HA 0.366 4.553 4.170 0.028 0.000 0.281 208 I C -0.245 175.705 176.117 -0.278 0.000 1.027 208 I CA -0.876 60.200 61.300 -0.373 0.000 1.111 208 I CB 2.135 39.902 38.000 -0.389 0.000 1.236 208 I HN 0.782 nan 8.210 nan 0.000 0.452 209 A N 5.945 128.654 122.820 -0.185 0.000 2.899 209 A HA 0.629 4.965 4.320 0.028 0.000 0.287 209 A C 0.474 177.981 177.584 -0.127 0.000 1.715 209 A CA -0.117 51.842 52.037 -0.130 0.000 1.393 209 A CB -0.463 18.488 19.000 -0.082 0.000 1.070 209 A HN 0.713 nan 8.150 nan 0.000 0.587 210 A N 2.566 125.294 122.820 -0.153 0.000 2.317 210 A HA 0.675 5.011 4.320 0.028 0.000 0.327 210 A C 0.560 178.062 177.584 -0.136 0.000 1.178 210 A CA -0.400 51.557 52.037 -0.134 0.000 0.817 210 A CB 0.362 19.300 19.000 -0.102 0.000 1.189 210 A HN 0.582 nan 8.150 nan 0.000 0.489 211 T N 1.826 116.291 114.554 -0.148 0.000 2.901 211 T HA 0.056 4.423 4.350 0.028 0.000 0.301 211 T C 1.094 175.734 174.700 -0.100 0.000 1.012 211 T CA 0.057 62.067 62.100 -0.151 0.000 1.135 211 T CB 0.836 69.540 68.868 -0.273 0.000 0.936 211 T HN 0.752 nan 8.240 nan 0.000 0.539 212 D N 1.409 121.781 120.400 -0.047 0.000 2.137 212 D HA -0.171 4.486 4.640 0.028 0.000 0.189 212 D C 1.049 177.201 176.300 -0.246 0.000 0.998 212 D CA 1.618 55.511 54.000 -0.179 0.000 0.839 212 D CB 0.054 40.652 40.800 -0.336 0.000 0.962 212 D HN 0.699 nan 8.370 nan 0.000 0.446 213 H N -0.982 118.212 119.070 0.206 0.000 2.503 213 H HA 0.290 4.863 4.556 0.027 0.000 0.296 213 H C 0.289 175.622 175.328 0.008 0.000 1.097 213 H CA -0.299 55.796 56.048 0.078 0.000 1.055 213 H CB 0.253 30.076 29.762 0.102 0.000 1.580 213 H HN -0.000 nan 8.280 nan 0.000 0.546 214 V N -3.951 116.002 119.914 0.065 0.000 3.126 214 V HA 0.325 4.462 4.120 0.028 0.000 0.314 214 V C -0.053 176.095 176.094 0.091 0.000 1.138 214 V CA -1.388 60.952 62.300 0.067 0.000 1.034 214 V CB 2.778 34.543 31.823 -0.097 0.000 1.075 214 V HN 0.381 nan 8.190 nan 0.000 0.442 215 W N 2.556 123.872 121.300 0.026 0.000 2.322 215 W HA 0.345 5.022 4.660 0.029 0.000 0.328 215 W C -2.490 173.983 176.519 -0.077 0.000 1.395 215 W CA -1.192 56.125 57.345 -0.047 0.000 1.267 215 W CB 0.776 30.229 29.460 -0.012 0.000 1.259 215 W HN 0.500 nan 8.180 nan 0.000 0.560 216 P HA -0.061 nan 4.420 nan 0.000 0.267 216 P C 0.021 176.929 177.300 -0.653 0.000 1.201 216 P CA 0.627 63.221 63.100 -0.844 0.000 0.775 216 P CB 0.537 31.648 31.700 -0.981 0.000 0.854 217 T N -0.078 114.335 114.554 -0.236 0.000 2.828 217 T HA 0.197 4.564 4.350 0.028 0.000 0.290 217 T C -1.851 172.918 174.700 0.116 0.000 1.019 217 T CA -1.497 60.595 62.100 -0.013 0.000 1.031 217 T CB 0.103 68.974 68.868 0.005 0.000 1.001 217 T HN 0.159 nan 8.240 nan 0.000 0.531 218 P HA -0.056 nan 4.420 nan 0.000 0.218 218 P C 1.243 178.686 177.300 0.238 0.000 1.148 218 P CA 0.945 64.241 63.100 0.327 0.000 0.822 218 P CB 0.061 31.869 31.700 0.180 0.000 0.784 219 E N -0.708 119.574 120.200 0.138 0.000 2.047 219 E HA -0.157 4.210 4.350 0.028 0.000 0.191 219 E C 1.743 178.409 176.600 0.110 0.000 0.987 219 E CA 1.290 57.756 56.400 0.110 0.000 0.799 219 E CB -1.230 28.509 29.700 0.066 0.000 0.752 219 E HN 0.381 nan 8.360 nan 0.000 0.449 220 N N 0.091 118.834 118.700 0.071 0.000 2.043 220 N HA -0.136 4.620 4.740 0.028 0.000 0.193 220 N C 1.793 177.392 175.510 0.148 0.000 1.037 220 N CA 1.269 54.361 53.050 0.070 0.000 0.851 220 N CB -0.187 38.306 38.487 0.010 0.000 1.027 220 N HN 0.090 nan 8.380 nan 0.000 0.422 221 I N 0.748 121.366 120.570 0.080 0.000 2.394 221 I HA -0.181 4.005 4.170 0.028 0.000 0.251 221 I C 1.341 177.562 176.117 0.173 0.000 1.136 221 I CA 0.887 62.210 61.300 0.038 0.000 1.425 221 I CB -0.230 37.560 38.000 -0.349 0.000 1.079 221 I HN 0.083 nan 8.210 nan 0.000 0.425 222 D N 0.719 121.256 120.400 0.228 0.000 2.144 222 D HA -0.182 4.474 4.640 0.028 0.000 0.199 222 D C 2.223 178.649 176.300 0.210 0.000 0.984 222 D CA 1.015 55.149 54.000 0.223 0.000 0.834 222 D CB -0.201 40.726 40.800 0.210 0.000 0.955 222 D HN 0.201 nan 8.370 nan 0.000 0.465 223 R N -0.577 120.058 120.500 0.226 0.000 2.092 223 R HA -0.124 4.233 4.340 0.028 0.000 0.231 223 R C 2.134 178.653 176.300 0.364 0.000 1.119 223 R CA 0.764 57.026 56.100 0.270 0.000 0.970 223 R CB -0.387 30.049 30.300 0.226 0.000 0.864 223 R HN 0.148 nan 8.270 nan 0.000 0.440 224 F N 0.685 120.779 119.950 0.241 0.000 2.234 224 F HA -0.116 4.428 4.527 0.028 0.000 0.299 224 F C 1.707 177.666 175.800 0.265 0.000 1.087 224 F CA 0.905 59.073 58.000 0.280 0.000 1.340 224 F CB -0.111 39.063 39.000 0.289 0.000 1.031 224 F HN 0.013 nan 8.300 nan 0.000 0.500 225 L N 0.086 121.311 121.223 0.004 0.000 2.056 225 L HA -0.072 4.285 4.340 0.028 0.000 0.207 225 L C 2.648 179.514 176.870 -0.006 0.000 1.078 225 L CA 1.808 56.601 54.840 -0.078 0.000 0.749 225 L CB -1.904 40.181 42.059 0.043 0.000 0.901 225 L HN 0.286 nan 8.230 nan 0.000 0.433 226 A N -0.717 122.146 122.820 0.073 0.000 1.898 226 A HA -0.269 4.068 4.320 0.028 0.000 0.216 226 A C 2.188 179.781 177.584 0.015 0.000 1.181 226 A CA 1.496 53.578 52.037 0.074 0.000 0.620 226 A CB -0.829 18.248 19.000 0.128 0.000 0.819 226 A HN 0.429 nan 8.150 nan 0.000 0.442 227 F N -0.933 118.902 119.950 -0.192 0.000 2.186 227 F HA -0.148 4.396 4.527 0.029 0.000 0.299 227 F C 2.060 177.608 175.800 -0.419 0.000 1.090 227 F CA 1.715 59.470 58.000 -0.408 0.000 1.307 227 F CB -0.494 37.963 39.000 -0.905 0.000 1.019 227 F HN 0.327 nan 8.300 nan 0.000 0.489 228 Y N 1.644 121.572 120.300 -0.619 0.000 2.181 228 Y HA -0.135 4.432 4.550 0.027 0.000 0.288 228 Y C 2.399 178.009 175.900 -0.483 0.000 1.146 228 Y CA 1.805 59.474 58.100 -0.719 0.000 1.164 228 Y CB -0.455 37.579 38.460 -0.710 0.000 0.982 228 Y HN -0.035 nan 8.280 nan 0.000 0.515 229 R N -0.476 119.855 120.500 -0.282 0.000 2.285 229 R HA -0.066 4.291 4.340 0.028 0.000 0.213 229 R C 1.569 177.705 176.300 -0.272 0.000 1.068 229 R CA 1.436 57.406 56.100 -0.217 0.000 1.004 229 R CB -0.457 29.828 30.300 -0.026 0.000 0.873 229 R HN 0.533 nan 8.270 nan 0.000 0.467 230 T N -2.849 111.491 114.554 -0.357 0.000 3.054 230 T HA 0.251 4.618 4.350 0.028 0.000 0.255 230 T C 0.817 175.292 174.700 -0.374 0.000 1.035 230 T CA -0.289 61.641 62.100 -0.284 0.000 0.941 230 T CB 0.154 68.910 68.868 -0.187 0.000 1.026 230 T HN -0.067 nan 8.240 nan 0.000 0.533 231 L N 2.373 123.249 121.223 -0.578 0.000 2.485 231 L HA 0.309 4.666 4.340 0.028 0.000 0.275 231 L C -1.968 174.711 176.870 -0.319 0.000 1.207 231 L CA -1.796 52.706 54.840 -0.564 0.000 0.855 231 L CB -0.065 41.535 42.059 -0.766 0.000 1.114 231 L HN 0.065 nan 8.230 nan 0.000 0.485 232 P HA -0.021 nan 4.420 nan 0.000 0.268 232 P C 0.211 177.456 177.300 -0.092 0.000 1.205 232 P CA -0.190 62.861 63.100 -0.082 0.000 0.771 232 P CB 0.549 32.254 31.700 0.009 0.000 0.858 233 Q N 2.286 122.048 119.800 -0.064 0.000 2.234 233 Q HA -0.219 4.138 4.340 0.028 0.000 0.206 233 Q C 0.482 176.493 176.000 0.019 0.000 0.980 233 Q CA 1.764 57.542 55.803 -0.042 0.000 0.869 233 Q CB -0.040 28.686 28.738 -0.020 0.000 0.912 233 Q HN 0.511 nan 8.270 nan 0.000 0.436 234 D N -0.751 119.670 120.400 0.036 0.000 2.427 234 D HA 0.185 4.842 4.640 0.028 0.000 0.224 234 D C -0.184 176.177 176.300 0.101 0.000 1.157 234 D CA 0.037 54.079 54.000 0.071 0.000 0.828 234 D CB -0.053 40.775 40.800 0.046 0.000 0.974 234 D HN 0.261 nan 8.370 nan 0.000 0.498 235 A N 0.383 123.259 122.820 0.093 0.000 2.425 235 A HA 0.345 4.681 4.320 0.028 0.000 0.242 235 A C -0.517 177.210 177.584 0.237 0.000 1.077 235 A CA -0.541 51.606 52.037 0.183 0.000 0.781 235 A CB 0.336 19.360 19.000 0.041 0.000 1.020 235 A HN 0.460 nan 8.150 nan 0.000 0.494 236 W N 3.770 125.181 121.300 0.184 0.000 2.538 236 W HA 0.510 5.186 4.660 0.027 0.000 0.322 236 W C -2.318 174.329 176.519 0.213 0.000 1.028 236 W CA -1.108 56.347 57.345 0.183 0.000 1.228 236 W CB 1.403 30.947 29.460 0.140 0.000 1.356 236 W HN 0.372 nan 8.180 nan 0.000 0.452 237 L N 6.544 127.751 121.223 -0.027 0.000 2.257 237 L HA 0.187 4.544 4.340 0.028 0.000 0.290 237 L C 0.413 177.314 176.870 0.052 0.000 1.044 237 L CA -0.638 54.198 54.840 -0.007 0.000 0.810 237 L CB 0.650 42.572 42.059 -0.230 0.000 1.193 237 L HN 0.353 nan 8.230 nan 0.000 0.425 238 H N 5.040 124.228 119.070 0.197 0.000 2.724 238 H HA 0.283 4.855 4.556 0.027 0.000 0.278 238 H C -0.955 174.483 175.328 0.183 0.000 1.159 238 H CA -0.465 55.773 56.048 0.317 0.000 1.254 238 H CB 0.248 30.256 29.762 0.409 0.000 1.412 238 H HN 0.297 nan 8.280 nan 0.000 0.488 239 F N 3.771 123.633 119.950 -0.145 0.000 2.389 239 F HA 0.215 4.758 4.527 0.027 0.000 0.337 239 F C 0.785 176.579 175.800 -0.010 0.000 1.112 239 F CA -0.066 57.887 58.000 -0.079 0.000 1.192 239 F CB 0.710 39.651 39.000 -0.098 0.000 1.185 239 F HN 0.670 nan 8.300 nan 0.000 0.552 240 H N -0.272 118.939 119.070 0.236 0.000 3.079 240 H HA 0.663 5.235 4.556 0.027 0.000 0.356 240 H C -1.006 174.380 175.328 0.097 0.000 1.221 240 H CA -1.601 54.582 56.048 0.226 0.000 1.185 240 H CB 0.865 30.877 29.762 0.417 0.000 1.882 240 H HN 0.805 nan 8.280 nan 0.000 0.543 241 C N 1.417 120.737 119.300 0.034 0.000 3.680 241 C HA 0.539 5.016 4.460 0.028 0.000 0.341 241 C C 1.730 176.727 174.990 0.013 0.000 3.788 241 C CA 0.135 59.102 59.018 -0.085 0.000 1.552 241 C CB 1.157 28.847 27.740 -0.083 0.000 4.276 241 C HN 1.100 nan 8.230 nan 0.000 0.531 242 E N 2.341 122.514 120.200 -0.045 0.000 2.008 242 E HA -0.059 4.308 4.350 0.028 0.000 0.191 242 E C 1.822 178.432 176.600 0.017 0.000 0.986 242 E CA 2.181 58.563 56.400 -0.030 0.000 0.807 242 E CB -0.979 28.695 29.700 -0.043 0.000 0.766 242 E HN 0.906 nan 8.360 nan 0.000 0.450 243 A N -0.037 122.800 122.820 0.028 0.000 2.195 243 A HA 0.424 4.761 4.320 0.028 0.000 0.210 243 A C 1.722 179.366 177.584 0.099 0.000 1.165 243 A CA 0.973 53.047 52.037 0.061 0.000 0.806 243 A CB -0.202 18.834 19.000 0.060 0.000 0.847 243 A HN 0.647 nan 8.150 nan 0.000 0.482 244 G N -1.445 107.414 108.800 0.098 0.000 2.147 244 G HA2 -0.232 3.744 3.960 0.028 0.000 0.244 244 G HA3 -0.232 3.744 3.960 0.028 0.000 0.244 244 G C 0.682 175.652 174.900 0.116 0.000 1.005 244 G CA 0.560 45.742 45.100 0.136 0.000 0.713 244 G HN 0.620 nan 8.290 nan 0.000 0.515 245 V N -0.015 119.946 119.914 0.079 0.000 2.785 245 V HA 0.416 4.553 4.120 0.028 0.000 0.226 245 V C 2.861 178.967 176.094 0.019 0.000 1.127 245 V CA 2.192 64.538 62.300 0.076 0.000 1.193 245 V CB -1.040 30.828 31.823 0.075 0.000 0.926 245 V HN 0.495 nan 8.190 nan 0.000 0.507 246 G N -0.100 108.656 108.800 -0.073 0.000 2.464 246 G HA2 -0.171 3.806 3.960 0.028 0.000 0.214 246 G HA3 -0.171 3.806 3.960 0.028 0.000 0.214 246 G C 1.691 176.621 174.900 0.051 0.000 1.218 246 G CA 0.723 45.772 45.100 -0.085 0.000 0.794 246 G HN 0.350 nan 8.290 nan 0.000 0.542 247 R N -0.152 120.342 120.500 -0.010 0.000 2.073 247 R HA -0.056 4.301 4.340 0.028 0.000 0.234 247 R C 3.028 179.348 176.300 0.033 0.000 1.134 247 R CA 1.814 57.911 56.100 -0.004 0.000 0.952 247 R CB -0.757 29.519 30.300 -0.041 0.000 0.850 247 R HN 0.508 nan 8.270 nan 0.000 0.433 248 T N -0.932 113.629 114.554 0.012 0.000 2.746 248 T HA -0.125 4.242 4.350 0.028 0.000 0.267 248 T C 1.870 176.526 174.700 -0.074 0.000 1.039 248 T CA 1.961 64.051 62.100 -0.015 0.000 1.142 248 T CB -0.357 68.547 68.868 0.061 0.000 0.866 248 T HN 0.169 nan 8.240 nan 0.000 0.444 249 T N 1.820 116.398 114.554 0.039 0.000 2.788 249 T HA 0.150 4.516 4.350 0.028 0.000 0.268 249 T C 2.419 177.119 174.700 0.001 0.000 1.044 249 T CA 1.159 63.310 62.100 0.085 0.000 1.139 249 T CB -0.849 68.173 68.868 0.256 0.000 0.867 249 T HN 0.609 nan 8.240 nan 0.000 0.454 250 A N 0.928 123.713 122.820 -0.058 0.000 1.908 250 A HA 0.072 4.409 4.320 0.028 0.000 0.218 250 A C 0.942 178.068 177.584 -0.762 0.000 1.181 250 A CA 1.008 52.737 52.037 -0.514 0.000 0.627 250 A CB -0.730 17.864 19.000 -0.676 0.000 0.818 250 A HN 0.401 nan 8.150 nan 0.000 0.445 259 K N 0.178 120.625 120.400 0.078 0.000 2.365 259 K HA 0.178 4.515 4.320 0.028 0.000 0.197 259 K C -0.175 176.476 176.600 0.084 0.000 1.042 259 K CA 1.067 57.443 56.287 0.147 0.000 0.987 259 K CB 0.101 32.699 32.500 0.163 0.000 0.779 259 K HN 0.371 nan 8.250 nan 0.000 0.484 260 N N 0.632 119.372 118.700 0.067 0.000 2.679 260 N HA 0.107 4.863 4.740 0.028 0.000 0.302 260 N C -2.333 173.211 175.510 0.056 0.000 1.941 260 N CA -1.014 52.068 53.050 0.052 0.000 0.875 260 N CB 1.481 39.998 38.487 0.050 0.000 1.278 260 N HN 0.029 nan 8.380 nan 0.000 0.490 261 P HA -0.120 nan 4.420 nan 0.000 0.226 261 P C 0.820 178.109 177.300 -0.020 0.000 1.146 261 P CA 1.073 64.155 63.100 -0.030 0.000 0.773 261 P CB 0.480 32.137 31.700 -0.071 0.000 0.772 262 S N -0.461 115.248 115.700 0.015 0.000 2.436 262 S HA 0.013 4.499 4.470 0.028 0.000 0.228 262 S C 1.166 175.809 174.600 0.071 0.000 1.014 262 S CA 0.216 58.431 58.200 0.026 0.000 0.950 262 S CB -0.429 62.780 63.200 0.016 0.000 0.784 262 S HN 0.144 nan 8.310 nan 0.000 0.504 263 V N 1.816 121.791 119.914 0.102 0.000 2.743 263 V HA 0.653 4.789 4.120 0.028 0.000 0.301 263 V C 0.125 176.334 176.094 0.190 0.000 1.057 263 V CA -0.866 61.506 62.300 0.119 0.000 1.006 263 V CB 1.531 33.408 31.823 0.091 0.000 1.024 263 V HN 0.322 nan 8.190 nan 0.000 0.473 264 S N 5.381 121.162 115.700 0.135 0.000 2.576 264 S HA 0.185 4.671 4.470 0.028 0.000 0.276 264 S C 1.106 175.662 174.600 -0.072 0.000 1.339 264 S CA 0.018 58.268 58.200 0.083 0.000 1.039 264 S CB 0.879 64.109 63.200 0.050 0.000 0.902 264 S HN 1.088 nan 8.310 nan 0.000 0.516 265 L N 1.663 122.617 121.223 -0.448 0.000 2.034 265 L HA -0.250 4.107 4.340 0.028 0.000 0.217 265 L C 2.738 179.504 176.870 -0.173 0.000 1.077 265 L CA 2.400 56.894 54.840 -0.577 0.000 0.769 265 L CB -0.571 41.044 42.059 -0.740 0.000 0.890 265 L HN 1.017 nan 8.230 nan 0.000 0.435 266 K N -0.241 120.106 120.400 -0.089 0.000 2.001 266 K HA -0.254 4.083 4.320 0.028 0.000 0.214 266 K C 1.740 178.442 176.600 0.169 0.000 1.050 266 K CA 2.208 58.520 56.287 0.041 0.000 0.934 266 K CB -0.201 32.257 32.500 -0.071 0.000 0.718 266 K HN 0.413 nan 8.250 nan 0.000 0.443 267 D N 0.638 121.126 120.400 0.148 0.000 2.123 267 D HA -0.186 4.470 4.640 0.028 0.000 0.196 267 D C 2.045 178.457 176.300 0.187 0.000 0.992 267 D CA 1.414 55.536 54.000 0.204 0.000 0.833 267 D CB -0.117 40.767 40.800 0.141 0.000 0.954 267 D HN 0.347 nan 8.370 nan 0.000 0.455 268 I N 0.819 121.462 120.570 0.122 0.000 2.202 268 I HA -0.230 3.957 4.170 0.028 0.000 0.242 268 I C 2.581 178.771 176.117 0.123 0.000 1.091 268 I CA 0.659 62.023 61.300 0.106 0.000 1.368 268 I CB -0.247 37.803 38.000 0.083 0.000 1.058 268 I HN -0.012 nan 8.210 nan 0.000 0.410 269 L N -0.509 120.781 121.223 0.113 0.000 2.012 269 L HA -0.265 4.092 4.340 0.028 0.000 0.210 269 L C 2.653 179.670 176.870 0.245 0.000 1.073 269 L CA 1.823 56.722 54.840 0.098 0.000 0.748 269 L CB -0.841 41.197 42.059 -0.037 0.000 0.891 269 L HN 0.206 nan 8.230 nan 0.000 0.431 270 Y N -0.246 120.180 120.300 0.208 0.000 2.242 270 Y HA -0.239 4.328 4.550 0.028 0.000 0.291 270 Y C 2.890 178.895 175.900 0.174 0.000 1.137 270 Y CA 1.184 59.414 58.100 0.218 0.000 1.181 270 Y CB -0.118 38.477 38.460 0.225 0.000 0.989 270 Y HN 0.052 nan 8.280 nan 0.000 0.527 271 R N 0.004 120.679 120.500 0.291 0.000 2.075 271 R HA -0.193 4.163 4.340 0.028 0.000 0.230 271 R C 2.207 178.575 176.300 0.114 0.000 1.140 271 R CA 1.801 58.004 56.100 0.171 0.000 0.928 271 R CB -0.191 30.190 30.300 0.136 0.000 0.834 271 R HN 0.200 nan 8.270 nan 0.000 0.429 272 Q N -0.611 119.254 119.800 0.108 0.000 2.291 272 Q HA -0.198 4.159 4.340 0.028 0.000 0.206 272 Q C 1.840 177.883 176.000 0.071 0.000 0.976 272 Q CA 1.283 57.132 55.803 0.078 0.000 0.875 272 Q CB -0.232 28.553 28.738 0.079 0.000 0.927 272 Q HN 0.617 nan 8.270 nan 0.000 0.450 273 H N 0.644 119.711 119.070 -0.006 0.000 2.384 273 H HA 0.055 4.628 4.556 0.028 0.000 0.300 273 H C 0.747 176.054 175.328 -0.035 0.000 1.057 273 H CA 0.697 56.699 56.048 -0.078 0.000 1.370 273 H CB 0.565 30.192 29.762 -0.224 0.000 1.417 273 H HN 0.271 nan 8.280 nan 0.000 0.527 274 E N 1.014 121.120 120.200 -0.157 0.000 2.511 274 E HA -0.017 4.350 4.350 0.028 0.000 0.196 274 E C 1.536 178.069 176.600 -0.112 0.000 1.066 274 E CA 0.523 56.821 56.400 -0.170 0.000 0.871 274 E CB 0.111 29.824 29.700 0.022 0.000 0.863 274 E HN 0.678 nan 8.360 nan 0.000 0.520 275 I N -4.498 116.022 120.570 -0.084 0.000 3.974 275 I HA 0.452 4.639 4.170 0.028 0.000 0.334 275 I C 0.941 177.028 176.117 -0.050 0.000 1.437 275 I CA 0.003 61.279 61.300 -0.041 0.000 1.113 275 I CB 0.679 38.676 38.000 -0.005 0.000 1.063 275 I HN 0.011 nan 8.210 nan 0.000 0.400 276 G N 0.660 109.396 108.800 -0.108 0.000 2.159 276 G HA2 -0.094 3.883 3.960 0.028 0.000 0.170 276 G HA3 -0.094 3.883 3.960 0.028 0.000 0.170 276 G C 0.277 175.178 174.900 0.002 0.000 1.007 276 G CA -0.381 44.684 45.100 -0.058 0.000 0.672 276 G HN 0.807 nan 8.290 nan 0.000 0.507 277 G N -0.946 107.853 108.800 -0.003 0.000 2.938 277 G HA2 0.692 4.669 3.960 0.028 0.000 0.258 277 G HA3 0.692 4.669 3.960 0.028 0.000 0.258 277 G C -0.333 174.680 174.900 0.187 0.000 1.356 277 G CA -0.998 44.166 45.100 0.106 0.000 1.052 277 G HN 0.472 nan 8.290 nan 0.000 0.550 278 F N -0.752 119.198 119.950 -0.001 0.000 2.378 278 F HA 0.505 5.050 4.527 0.029 0.000 0.319 278 F C -0.275 175.309 175.800 -0.360 0.000 1.155 278 F CA -0.765 57.143 58.000 -0.154 0.000 1.157 278 F CB 1.098 39.904 39.000 -0.323 0.000 1.252 278 F HN 0.381 nan 8.300 nan 0.000 0.550 279 Y N 4.152 123.400 120.300 -1.754 0.000 2.353 279 Y HA 0.216 4.782 4.550 0.028 0.000 0.340 279 Y C -0.663 174.552 175.900 -1.141 0.000 0.972 279 Y CA -0.593 56.560 58.100 -1.577 0.000 1.157 279 Y CB 0.481 37.445 38.460 -2.494 0.000 1.157 279 Y HN 0.664 nan 8.280 nan 0.000 0.495 280 Y N 4.257 124.101 120.300 -0.761 0.000 2.493 280 Y HA 0.277 4.843 4.550 0.027 0.000 0.275 280 Y C 1.240 176.794 175.900 -0.577 0.000 1.183 280 Y CA -0.162 57.696 58.100 -0.404 0.000 1.258 280 Y CB 0.407 38.789 38.460 -0.128 0.000 1.108 280 Y HN 0.747 nan 8.280 nan 0.000 0.521 281 G N 0.179 108.264 108.800 -1.192 0.000 2.535 281 G HA2 0.293 4.269 3.960 0.028 0.000 0.303 281 G HA3 0.293 4.269 3.960 0.028 0.000 0.303 281 G C -0.743 174.065 174.900 -0.153 0.000 1.237 281 G CA -0.773 43.928 45.100 -0.665 0.000 0.986 281 G HN 0.289 nan 8.290 nan 0.000 0.494 282 E N -0.880 119.363 120.200 0.072 0.000 2.392 282 E HA 0.426 4.793 4.350 0.028 0.000 0.264 282 E C -0.680 176.148 176.600 0.381 0.000 1.024 282 E CA 0.037 56.538 56.400 0.170 0.000 0.903 282 E CB 0.714 30.465 29.700 0.085 0.000 0.963 282 E HN 0.462 nan 8.360 nan 0.000 0.432 283 F N -1.240 118.789 119.950 0.131 0.000 2.741 283 F HA 0.517 5.060 4.527 0.027 0.000 0.313 283 F C -2.963 172.878 175.800 0.068 0.000 1.153 283 F CA -2.734 55.353 58.000 0.145 0.000 0.931 283 F CB 0.889 40.049 39.000 0.265 0.000 1.335 283 F HN 0.144 nan 8.300 nan 0.000 0.460 284 P HA 0.341 nan 4.420 nan 0.000 0.284 284 P C -0.502 176.600 177.300 -0.331 0.000 1.343 284 P CA 0.151 63.146 63.100 -0.176 0.000 0.826 284 P CB 0.821 32.491 31.700 -0.050 0.000 0.956 285 I N 4.063 124.283 120.570 -0.583 0.000 2.578 285 I HA 0.040 4.226 4.170 0.028 0.000 0.286 285 I C 0.922 176.941 176.117 -0.163 0.000 1.126 285 I CA 0.460 61.465 61.300 -0.492 0.000 1.380 285 I CB -0.152 37.598 38.000 -0.417 0.000 1.408 285 I HN 0.118 nan 8.210 nan 0.000 0.532 286 K N 5.662 126.024 120.400 -0.064 0.000 2.274 286 K HA 0.528 4.865 4.320 0.028 0.000 0.262 286 K C -0.167 176.437 176.600 0.007 0.000 0.961 286 K CA -0.648 55.629 56.287 -0.017 0.000 0.833 286 K CB 2.183 34.686 32.500 0.005 0.000 1.102 286 K HN 0.651 nan 8.250 nan 0.000 0.436 287 T N -0.635 113.925 114.554 0.011 0.000 2.916 287 T HA 0.425 4.791 4.350 0.028 0.000 0.292 287 T C -0.197 174.512 174.700 0.015 0.000 1.064 287 T CA -1.116 60.997 62.100 0.022 0.000 1.011 287 T CB 1.513 70.383 68.868 0.004 0.000 1.152 287 T HN 0.301 nan 8.240 nan 0.000 0.510 288 K N 0.614 121.027 120.400 0.021 0.000 2.180 288 K HA 0.180 4.517 4.320 0.028 0.000 0.251 288 K C 0.869 177.486 176.600 0.029 0.000 1.014 288 K CA -0.337 55.967 56.287 0.028 0.000 0.913 288 K CB 0.469 32.994 32.500 0.042 0.000 1.008 288 K HN 0.811 nan 8.250 nan 0.000 0.490 289 D N 1.299 121.720 120.400 0.035 0.000 2.123 289 D HA -0.163 4.493 4.640 0.028 0.000 0.196 289 D C 1.149 177.488 176.300 0.065 0.000 0.992 289 D CA 1.712 55.736 54.000 0.041 0.000 0.833 289 D CB 0.292 41.114 40.800 0.038 0.000 0.954 289 D HN 0.383 nan 8.370 nan 0.000 0.455 290 K N -0.224 120.224 120.400 0.080 0.000 2.113 290 K HA -0.128 4.209 4.320 0.028 0.000 0.208 290 K C 0.718 177.427 176.600 0.182 0.000 1.047 290 K CA 1.449 57.812 56.287 0.127 0.000 0.928 290 K CB 0.004 32.579 32.500 0.126 0.000 0.716 290 K HN 0.292 nan 8.250 nan 0.000 0.446 291 D N -0.069 120.372 120.400 0.068 0.000 2.336 291 D HA 0.041 4.697 4.640 0.028 0.000 0.228 291 D C 0.909 177.015 176.300 -0.323 0.000 1.120 291 D CA 0.176 54.090 54.000 -0.144 0.000 0.839 291 D CB 0.377 41.062 40.800 -0.192 0.000 0.932 291 D HN 0.010 nan 8.370 nan 0.000 0.509 292 S N 0.792 116.451 115.700 -0.068 0.000 2.402 292 S HA -0.176 4.310 4.470 0.028 0.000 0.233 292 S C 1.822 176.383 174.600 -0.064 0.000 1.030 292 S CA 0.727 58.902 58.200 -0.041 0.000 1.003 292 S CB -0.584 62.644 63.200 0.047 0.000 0.813 292 S HN 0.650 nan 8.310 nan 0.000 0.477 293 W N 2.368 123.706 121.300 0.063 0.000 2.421 293 W HA 0.007 4.686 4.660 0.032 0.000 0.270 293 W C 1.122 177.733 176.519 0.152 0.000 1.233 293 W CA 0.758 58.161 57.345 0.097 0.000 1.226 293 W CB -0.678 28.843 29.460 0.102 0.000 1.121 293 W HN 0.293 nan 8.180 nan 0.000 0.579 294 K N 0.716 120.570 120.400 -0.910 0.000 2.103 294 K HA -0.076 4.260 4.320 0.028 0.000 0.204 294 K C 2.198 178.682 176.600 -0.195 0.000 1.052 294 K CA 2.042 57.867 56.287 -0.770 0.000 0.945 294 K CB -0.530 31.364 32.500 -1.010 0.000 0.722 294 K HN -0.052 nan 8.250 nan 0.000 0.443 295 T N 2.576 117.099 114.554 -0.052 0.000 2.594 295 T HA -0.267 4.100 4.350 0.028 0.000 0.266 295 T C 1.804 176.553 174.700 0.081 0.000 1.070 295 T CA 2.220 64.378 62.100 0.097 0.000 1.166 295 T CB -0.310 68.577 68.868 0.032 0.000 0.862 295 T HN 0.362 nan 8.240 nan 0.000 0.436 296 K N 0.900 121.286 120.400 -0.022 0.000 2.147 296 K HA -0.148 4.189 4.320 0.028 0.000 0.205 296 K C 1.817 178.429 176.600 0.020 0.000 1.049 296 K CA 1.651 57.921 56.287 -0.029 0.000 0.936 296 K CB -0.769 31.625 32.500 -0.177 0.000 0.722 296 K HN 0.500 nan 8.250 nan 0.000 0.446 297 Y N -0.147 120.266 120.300 0.188 0.000 2.439 297 Y HA -0.090 4.477 4.550 0.029 0.000 0.292 297 Y C 2.008 177.981 175.900 0.122 0.000 1.130 297 Y CA 0.709 58.908 58.100 0.166 0.000 1.254 297 Y CB -0.206 38.333 38.460 0.132 0.000 1.000 297 Y HN -0.052 nan 8.280 nan 0.000 0.554 298 Y N -0.017 120.439 120.300 0.260 0.000 2.184 298 Y HA -0.141 4.426 4.550 0.029 0.000 0.290 298 Y C 2.368 178.379 175.900 0.185 0.000 1.129 298 Y CA 0.947 59.196 58.100 0.249 0.000 1.144 298 Y CB -0.464 38.108 38.460 0.187 0.000 0.995 298 Y HN -0.058 nan 8.280 nan 0.000 0.513 299 R N 0.012 120.665 120.500 0.255 0.000 2.096 299 R HA -0.201 4.156 4.340 0.028 0.000 0.235 299 R C 2.188 178.544 176.300 0.093 0.000 1.127 299 R CA 1.629 57.811 56.100 0.136 0.000 0.968 299 R CB -0.324 30.032 30.300 0.093 0.000 0.861 299 R HN 0.464 nan 8.270 nan 0.000 0.440 300 E N 1.282 121.532 120.200 0.083 0.000 2.106 300 E HA -0.172 4.195 4.350 0.028 0.000 0.192 300 E C 1.554 178.115 176.600 -0.065 0.000 0.984 300 E CA 1.074 57.424 56.400 -0.085 0.000 0.806 300 E CB 0.198 29.773 29.700 -0.209 0.000 0.750 300 E HN 0.208 nan 8.360 nan 0.000 0.458 301 K N 0.258 120.738 120.400 0.134 0.000 2.057 301 K HA -0.108 4.229 4.320 0.028 0.000 0.206 301 K C 2.205 178.827 176.600 0.037 0.000 1.050 301 K CA 1.326 57.717 56.287 0.174 0.000 0.935 301 K CB -0.135 32.675 32.500 0.516 0.000 0.715 301 K HN 0.230 nan 8.250 nan 0.000 0.439 302 I N 1.091 121.738 120.570 0.129 0.000 2.264 302 I HA -0.206 3.981 4.170 0.028 0.000 0.248 302 I C 1.254 177.335 176.117 -0.060 0.000 1.111 302 I CA 0.721 62.063 61.300 0.070 0.000 1.382 302 I CB -0.203 37.855 38.000 0.097 0.000 1.060 302 I HN -0.123 nan 8.210 nan 0.000 0.418 306 E N 0.661 120.835 120.200 -0.043 0.000 2.158 306 E HA -0.112 4.255 4.350 0.028 0.000 0.191 306 E C 1.765 178.473 176.600 0.180 0.000 0.982 306 E CA 0.978 57.414 56.400 0.060 0.000 0.823 306 E CB 0.106 29.818 29.700 0.020 0.000 0.766 306 E HN 0.500 nan 8.360 nan 0.000 0.468 307 Q N -0.236 119.675 119.800 0.185 0.000 2.119 307 Q HA -0.149 4.208 4.340 0.028 0.000 0.201 307 Q C 1.848 178.163 176.000 0.526 0.000 0.972 307 Q CA 1.004 57.037 55.803 0.383 0.000 0.847 307 Q CB -0.339 28.644 28.738 0.408 0.000 0.903 307 Q HN 0.332 nan 8.270 nan 0.000 0.433 308 F N -0.202 119.896 119.950 0.247 0.000 2.186 308 F HA -0.218 4.326 4.527 0.029 0.000 0.299 308 F C 2.152 178.011 175.800 0.098 0.000 1.090 308 F CA 1.068 59.090 58.000 0.036 0.000 1.307 308 F CB -0.371 38.429 39.000 -0.332 0.000 1.019 308 F HN 0.129 nan 8.300 nan 0.000 0.489 309 Y N 0.633 120.936 120.300 0.005 0.000 2.181 309 Y HA -0.232 4.335 4.550 0.027 0.000 0.288 309 Y C 2.768 178.592 175.900 -0.127 0.000 1.146 309 Y CA 1.955 60.010 58.100 -0.075 0.000 1.164 309 Y CB -0.380 38.081 38.460 0.002 0.000 0.982 309 Y HN -0.017 nan 8.280 nan 0.000 0.515 310 R N -0.912 119.644 120.500 0.093 0.000 2.081 310 R HA -0.253 4.104 4.340 0.028 0.000 0.235 310 R C 2.254 178.380 176.300 -0.290 0.000 1.131 310 R CA 1.951 58.071 56.100 0.033 0.000 0.960 310 R CB -0.769 29.709 30.300 0.296 0.000 0.856 310 R HN 0.599 nan 8.270 nan 0.000 0.436 311 Y N 0.031 119.920 120.300 -0.685 0.000 2.242 311 Y HA -0.159 4.408 4.550 0.029 0.000 0.291 311 Y C 1.833 177.223 175.900 -0.849 0.000 1.137 311 Y CA 1.381 58.693 58.100 -1.313 0.000 1.181 311 Y CB -0.179 37.604 38.460 -1.129 0.000 0.989 311 Y HN -0.150 nan 8.280 nan 0.000 0.527 312 V N 0.854 120.308 119.914 -0.767 0.000 2.261 312 V HA -0.326 3.811 4.120 0.028 0.000 0.246 312 V C 2.401 178.189 176.094 -0.509 0.000 1.047 312 V CA 2.226 64.170 62.300 -0.593 0.000 1.015 312 V CB -0.660 30.862 31.823 -0.501 0.000 0.642 312 V HN 0.435 nan 8.190 nan 0.000 0.446 313 Q N -0.093 119.368 119.800 -0.565 0.000 2.124 313 Q HA -0.199 4.158 4.340 0.028 0.000 0.202 313 Q C 1.951 177.739 176.000 -0.355 0.000 0.977 313 Q CA 1.459 56.998 55.803 -0.440 0.000 0.850 313 Q CB -0.322 28.171 28.738 -0.408 0.000 0.901 313 Q HN 0.716 nan 8.270 nan 0.000 0.429 314 E N -0.294 119.660 120.200 -0.411 0.000 2.465 314 E HA 0.031 4.397 4.350 0.028 0.000 0.191 314 E C 0.233 176.601 176.600 -0.387 0.000 1.053 314 E CA -0.029 56.183 56.400 -0.314 0.000 0.869 314 E CB 0.206 29.803 29.700 -0.170 0.000 0.977 314 E HN 0.336 nan 8.360 nan 0.000 0.483 315 N N -0.597 117.791 118.700 -0.520 0.000 2.036 315 N HA 0.009 4.766 4.740 0.028 0.000 0.228 315 N C 1.173 176.376 175.510 -0.511 0.000 1.368 315 N CA -0.189 52.581 53.050 -0.467 0.000 0.846 315 N CB 0.447 38.532 38.487 -0.671 0.000 1.145 315 N HN -0.045 nan 8.380 nan 0.000 0.502 316 R N 1.429 121.616 120.500 -0.522 0.000 2.083 316 R HA 0.002 4.359 4.340 0.028 0.000 0.237 316 R C 1.716 177.675 176.300 -0.568 0.000 1.137 316 R CA 1.852 57.529 56.100 -0.704 0.000 0.951 316 R CB -0.269 29.798 30.300 -0.389 0.000 0.851 316 R HN 0.147 nan 8.270 nan 0.000 0.434 317 A N 1.253 123.860 122.820 -0.355 0.000 1.841 317 A HA -0.150 4.187 4.320 0.028 0.000 0.214 317 A C 1.169 178.610 177.584 -0.238 0.000 1.195 317 A CA 1.362 53.248 52.037 -0.252 0.000 0.611 317 A CB -0.919 17.977 19.000 -0.173 0.000 0.835 317 A HN 0.592 nan 8.150 nan 0.000 0.443 318 D N -1.217 119.055 120.400 -0.215 0.000 1.704 318 D HA 0.163 4.819 4.640 0.028 0.000 0.228 318 D C 1.152 177.346 176.300 -0.177 0.000 1.205 318 D CA 1.819 55.727 54.000 -0.154 0.000 0.951 318 D CB -0.058 40.660 40.800 -0.136 0.000 1.790 318 D HN 0.221 nan 8.370 nan 0.000 0.564 319 G N -1.814 106.922 108.800 -0.107 0.000 4.044 319 G HA2 0.097 4.074 3.960 0.028 0.000 0.297 319 G HA3 0.097 4.074 3.960 0.028 0.000 0.297 319 G C -0.593 174.312 174.900 0.009 0.000 1.101 319 G CA -0.305 44.744 45.100 -0.085 0.000 0.884 319 G HN 0.484 nan 8.290 nan 0.000 0.538 320 Y N 0.180 120.438 120.300 -0.069 0.000 3.769 320 Y HA -0.318 4.249 4.550 0.028 0.000 0.214 320 Y C 2.148 178.080 175.900 0.054 0.000 1.142 320 Y CA 0.451 58.528 58.100 -0.039 0.000 1.543 320 Y CB -1.738 36.729 38.460 0.013 0.000 1.467 320 Y HN 0.401 nan 8.280 nan 0.000 0.620 321 Q N -0.541 119.348 119.800 0.149 0.000 1.948 321 Q HA -0.096 4.261 4.340 0.028 0.000 0.205 321 Q C 0.926 177.032 176.000 0.177 0.000 0.992 321 Q CA 1.698 57.578 55.803 0.129 0.000 0.849 321 Q CB -0.736 28.050 28.738 0.080 0.000 0.918 321 Q HN 0.485 nan 8.270 nan 0.000 0.421 322 T N 5.105 119.771 114.554 0.186 0.000 2.792 322 T HA 0.080 4.447 4.350 0.028 0.000 0.286 322 T C -2.169 172.747 174.700 0.360 0.000 0.970 322 T CA -0.702 61.548 62.100 0.249 0.000 1.187 322 T CB 0.400 69.429 68.868 0.268 0.000 0.915 322 T HN 0.169 nan 8.240 nan 0.000 0.529 323 P HA -0.029 nan 4.420 nan 0.000 0.274 323 P C 1.003 178.520 177.300 0.361 0.000 1.237 323 P CA -0.796 62.499 63.100 0.326 0.000 0.793 323 P CB 0.873 32.712 31.700 0.231 0.000 0.977 324 W N 3.283 124.544 121.300 -0.064 0.000 2.305 324 W HA -0.257 4.420 4.660 0.027 0.000 0.308 324 W C 1.677 178.242 176.519 0.075 0.000 1.226 324 W CA 2.665 59.803 57.345 -0.345 0.000 1.253 324 W CB -0.936 28.284 29.460 -0.400 0.000 1.146 324 W HN 0.458 nan 8.180 nan 0.000 0.507 325 S N 0.477 116.226 115.700 0.082 0.000 2.382 325 S HA -0.192 4.295 4.470 0.028 0.000 0.228 325 S C 1.741 176.340 174.600 -0.003 0.000 1.027 325 S CA 1.646 59.820 58.200 -0.043 0.000 0.991 325 S CB -0.873 62.370 63.200 0.073 0.000 0.823 325 S HN 0.111 nan 8.310 nan 0.000 0.469 326 V N -0.193 119.786 119.914 0.109 0.000 2.453 326 V HA -0.033 4.104 4.120 0.028 0.000 0.247 326 V C 2.115 178.308 176.094 0.165 0.000 1.048 326 V CA 1.551 63.923 62.300 0.120 0.000 1.049 326 V CB -1.011 30.907 31.823 0.158 0.000 0.672 326 V HN 0.723 nan 8.190 nan 0.000 0.457 327 W N 0.056 121.393 121.300 0.061 0.000 2.409 327 W HA -0.070 4.606 4.660 0.027 0.000 0.299 327 W C 2.212 178.744 176.519 0.022 0.000 1.203 327 W CA 1.202 58.625 57.345 0.131 0.000 1.298 327 W CB -0.063 29.561 29.460 0.273 0.000 1.127 327 W HN 0.084 nan 8.180 nan 0.000 0.528 328 L N 1.176 122.378 121.223 -0.036 0.000 2.079 328 L HA -0.251 4.105 4.340 0.028 0.000 0.210 328 L C 2.424 179.131 176.870 -0.272 0.000 1.081 328 L CA 1.969 56.600 54.840 -0.349 0.000 0.752 328 L CB -0.718 40.932 42.059 -0.683 0.000 0.896 328 L HN 0.023 nan 8.230 nan 0.000 0.433 329 K N -0.275 120.020 120.400 -0.174 0.000 2.097 329 K HA -0.156 4.181 4.320 0.028 0.000 0.206 329 K C 1.725 178.213 176.600 -0.186 0.000 1.049 329 K CA 1.750 57.953 56.287 -0.141 0.000 0.933 329 K CB 0.061 32.516 32.500 -0.076 0.000 0.717 329 K HN 0.400 nan 8.250 nan 0.000 0.442 330 S N -1.318 114.242 115.700 -0.233 0.000 2.572 330 S HA 0.087 4.574 4.470 0.028 0.000 0.228 330 S C -0.257 173.874 174.600 -0.781 0.000 0.963 330 S CA -0.475 57.498 58.200 -0.379 0.000 0.939 330 S CB 0.029 63.045 63.200 -0.307 0.000 0.804 330 S HN 0.287 nan 8.310 nan 0.000 0.480 331 H N 1.848 120.568 119.070 -0.584 0.000 2.825 331 H HA 0.373 4.946 4.556 0.028 0.000 0.226 331 H C -2.873 172.139 175.328 -0.526 0.000 1.414 331 H CA -1.373 54.238 56.048 -0.728 0.000 1.198 331 H CB 0.443 29.261 29.762 -1.573 0.000 2.013 331 H HN 0.302 nan 8.280 nan 0.000 0.530 332 P HA 0.096 nan 4.420 nan 0.000 0.267 332 P C 0.152 177.386 177.300 -0.109 0.000 1.200 332 P CA 0.079 63.077 63.100 -0.171 0.000 0.772 332 P CB 1.206 32.824 31.700 -0.136 0.000 0.855 333 A N 3.278 126.056 122.820 -0.069 0.000 2.252 333 A HA 0.593 4.929 4.320 0.028 0.000 0.305 333 A C 0.242 177.805 177.584 -0.035 0.000 1.097 333 A CA -0.442 51.576 52.037 -0.030 0.000 0.849 333 A CB 0.453 19.438 19.000 -0.024 0.000 1.142 333 A HN 0.636 nan 8.150 nan 0.000 0.499 334 K N 0.104 120.492 120.400 -0.019 0.000 2.375 334 K HA 0.761 5.098 4.320 0.028 0.000 0.249 334 K C -0.113 176.484 176.600 -0.005 0.000 0.942 334 K CA -0.308 55.973 56.287 -0.010 0.000 0.806 334 K CB 1.949 34.445 32.500 -0.006 0.000 1.227 334 K HN 0.824 nan 8.250 nan 0.000 0.430 335 A N 0.000 122.829 122.820 0.015 0.000 2.254 335 A HA 0.000 4.337 4.320 0.028 0.000 0.244 335 A CA 0.000 52.056 52.037 0.032 0.000 0.836 335 A CB 0.000 19.056 19.000 0.094 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486