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 1e4d_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGII 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.610 174.600 0.017 0.000 1.055 21 S CA 0.000 58.208 58.200 0.013 0.000 1.107 21 S CB 0.000 63.205 63.200 0.008 0.000 0.593 22 I N 2.109 122.690 120.570 0.018 0.000 2.529 22 I HA 0.476 4.655 4.170 0.015 0.000 0.284 22 I C 0.253 176.373 176.117 0.006 0.000 1.082 22 I CA 0.739 62.053 61.300 0.022 0.000 1.406 22 I CB 0.999 39.018 38.000 0.031 0.000 1.405 22 I HN 0.677 nan 8.210 nan 0.000 0.548 23 T N 5.485 120.035 114.554 -0.007 0.000 2.926 23 T HA 0.341 4.700 4.350 0.015 0.000 0.289 23 T C -1.004 173.653 174.700 -0.070 0.000 1.054 23 T CA -0.578 61.501 62.100 -0.035 0.000 1.015 23 T CB 1.401 70.244 68.868 -0.042 0.000 1.167 23 T HN 0.723 nan 8.240 nan 0.000 0.526 24 E N 1.934 122.080 120.200 -0.090 0.000 2.151 24 E HA 0.354 4.713 4.350 0.015 0.000 0.275 24 E C -1.081 175.392 176.600 -0.211 0.000 0.936 24 E CA -0.695 55.630 56.400 -0.124 0.000 0.777 24 E CB 0.676 30.333 29.700 -0.071 0.000 1.108 24 E HN 0.453 nan 8.360 nan 0.000 0.401 25 N N 3.025 121.500 118.700 -0.376 0.000 2.564 25 N HA 0.066 4.815 4.740 0.015 0.000 0.248 25 N C 0.128 175.425 175.510 -0.356 0.000 0.986 25 N CA -0.183 52.555 53.050 -0.519 0.000 0.921 25 N CB 1.265 39.090 38.487 -1.103 0.000 1.136 25 N HN 0.538 nan 8.380 nan 0.000 0.509 26 T N -1.006 113.454 114.554 -0.157 0.000 3.113 26 T HA -0.080 4.279 4.350 0.015 0.000 0.256 26 T C 1.725 176.450 174.700 0.041 0.000 1.131 26 T CA 0.850 62.931 62.100 -0.032 0.000 1.074 26 T CB -0.174 68.683 68.868 -0.018 0.000 0.944 26 T HN 0.356 nan 8.240 nan 0.000 0.516 27 S N 0.108 115.817 115.700 0.016 0.000 2.423 27 S HA -0.097 4.382 4.470 0.015 0.000 0.231 27 S C 1.533 176.319 174.600 0.310 0.000 1.014 27 S CA 0.146 58.420 58.200 0.123 0.000 0.965 27 S CB -0.903 62.357 63.200 0.100 0.000 0.785 27 S HN 0.636 nan 8.310 nan 0.000 0.495 28 W N 2.731 124.123 121.300 0.154 0.000 2.468 28 W HA 0.214 4.883 4.660 0.015 0.000 0.262 28 W C 1.634 178.362 176.519 0.349 0.000 1.241 28 W CA -0.350 57.132 57.345 0.228 0.000 1.232 28 W CB -1.380 28.264 29.460 0.307 0.000 1.124 28 W HN 0.376 nan 8.180 nan 0.000 0.597 29 N N 0.705 119.695 118.700 0.482 0.000 2.453 29 N HA -0.111 4.638 4.740 0.015 0.000 0.183 29 N C 1.425 177.176 175.510 0.402 0.000 1.041 29 N CA 0.881 54.184 53.050 0.420 0.000 0.900 29 N CB -0.127 38.452 38.487 0.153 0.000 0.961 29 N HN -0.001 nan 8.380 nan 0.000 0.443 30 K N 1.121 121.694 120.400 0.289 0.000 2.288 30 K HA 0.025 4.354 4.320 0.015 0.000 0.201 30 K C 1.500 178.185 176.600 0.143 0.000 1.048 30 K CA 0.514 56.911 56.287 0.184 0.000 0.956 30 K CB 0.003 32.582 32.500 0.132 0.000 0.746 30 K HN 0.184 nan 8.250 nan 0.000 0.461 31 E N -0.572 119.707 120.200 0.131 0.000 2.347 31 E HA -0.042 4.317 4.350 0.015 0.000 0.196 31 E C 1.167 177.673 176.600 -0.156 0.000 1.008 31 E CA 0.638 56.987 56.400 -0.086 0.000 0.852 31 E CB -0.071 29.474 29.700 -0.260 0.000 0.783 31 E HN 0.332 nan 8.360 nan 0.000 0.505 32 F N 0.663 120.644 119.950 0.050 0.000 2.698 32 F HA -0.027 4.508 4.527 0.015 0.000 0.295 32 F C 2.532 178.354 175.800 0.037 0.000 1.124 32 F CA 0.580 58.616 58.000 0.060 0.000 1.426 32 F CB -0.185 38.874 39.000 0.098 0.000 1.120 32 F HN -0.045 nan 8.300 nan 0.000 0.583 33 S N 0.598 116.416 115.700 0.196 0.000 2.355 33 S HA -0.158 4.321 4.470 0.015 0.000 0.222 33 S C 2.335 176.978 174.600 0.073 0.000 1.031 33 S CA 0.887 59.162 58.200 0.125 0.000 0.993 33 S CB -0.926 62.332 63.200 0.097 0.000 0.859 33 S HN 0.214 nan 8.310 nan 0.000 0.453 34 A N 1.890 124.734 122.820 0.040 0.000 1.902 34 A HA -0.040 4.289 4.320 0.015 0.000 0.217 34 A C 2.103 179.694 177.584 0.013 0.000 1.181 34 A CA 1.469 53.515 52.037 0.014 0.000 0.623 34 A CB -0.461 18.531 19.000 -0.012 0.000 0.818 34 A HN 0.549 nan 8.150 nan 0.000 0.443 35 E N -1.047 119.163 120.200 0.016 0.000 2.463 35 E HA 0.354 4.713 4.350 0.015 0.000 0.193 35 E C 0.502 177.130 176.600 0.048 0.000 1.041 35 E CA 0.504 56.914 56.400 0.016 0.000 0.879 35 E CB -0.086 29.610 29.700 -0.007 0.000 0.997 35 E HN 0.730 nan 8.360 nan 0.000 0.478 36 A N 0.727 123.590 122.820 0.072 0.000 2.519 36 A HA -0.180 4.149 4.320 0.015 0.000 0.297 36 A C 0.260 177.906 177.584 0.102 0.000 1.472 36 A CA 0.427 52.513 52.037 0.082 0.000 0.739 36 A CB -2.148 16.883 19.000 0.051 0.000 1.096 36 A HN 0.063 nan 8.150 nan 0.000 0.414 37 V N 2.286 122.306 119.914 0.176 0.000 2.407 37 V HA 0.286 4.415 4.120 0.015 0.000 0.278 37 V C 0.441 176.656 176.094 0.202 0.000 1.037 37 V CA -0.818 61.613 62.300 0.218 0.000 0.900 37 V CB 1.516 33.531 31.823 0.320 0.000 0.983 37 V HN 0.647 nan 8.190 nan 0.000 0.459 38 N N 4.109 122.860 118.700 0.086 0.000 2.420 38 N HA 0.646 5.395 4.740 0.015 0.000 0.249 38 N C 0.194 175.669 175.510 -0.059 0.000 1.033 38 N CA 0.229 53.270 53.050 -0.014 0.000 0.944 38 N CB 1.860 40.335 38.487 -0.020 0.000 1.113 38 N HN 0.970 nan 8.380 nan 0.000 0.502 39 G N -0.471 108.234 108.800 -0.160 0.000 2.488 39 G HA2 0.493 4.462 3.960 0.015 0.000 0.301 39 G HA3 0.493 4.462 3.960 0.015 0.000 0.301 39 G C -1.826 172.915 174.900 -0.264 0.000 1.339 39 G CA -0.364 44.606 45.100 -0.217 0.000 0.803 39 G HN 0.357 nan 8.290 nan 0.000 0.482 40 V N -0.454 119.309 119.914 -0.252 0.000 2.971 40 V HA 0.829 4.958 4.120 0.015 0.000 0.309 40 V C -1.959 174.297 176.094 0.270 0.000 1.130 40 V CA -0.932 61.379 62.300 0.018 0.000 0.964 40 V CB 1.920 33.744 31.823 0.002 0.000 1.029 40 V HN 1.011 nan 8.190 nan 0.000 0.427 41 F N 5.694 125.897 119.950 0.422 0.000 2.493 41 F HA 0.808 5.343 4.527 0.014 0.000 0.329 41 F C -0.715 175.368 175.800 0.471 0.000 1.126 41 F CA -0.797 57.522 58.000 0.531 0.000 0.937 41 F CB 1.998 41.333 39.000 0.557 0.000 1.146 41 F HN 0.339 nan 8.300 nan 0.000 0.442 42 V N 7.166 127.027 119.914 -0.089 0.000 2.448 42 V HA 0.563 4.692 4.120 0.015 0.000 0.295 42 V C -1.171 174.686 176.094 -0.395 0.000 1.025 42 V CA -0.748 61.502 62.300 -0.084 0.000 0.859 42 V CB 1.570 33.441 31.823 0.079 0.000 0.988 42 V HN 0.651 nan 8.190 nan 0.000 0.431 43 L N 6.222 127.349 121.223 -0.159 0.000 2.439 43 L HA 0.785 5.134 4.340 0.015 0.000 0.270 43 L C -0.884 176.098 176.870 0.185 0.000 0.972 43 L CA 0.165 54.969 54.840 -0.059 0.000 0.836 43 L CB 1.540 43.552 42.059 -0.077 0.000 1.255 43 L HN 0.783 nan 8.230 nan 0.000 0.404 44 c N 3.731 122.469 118.600 0.229 0.000 2.396 44 c HA 0.544 5.122 4.570 0.015 0.000 0.321 44 c C -0.202 174.033 174.090 0.241 0.000 1.233 44 c CA -1.174 55.295 56.329 0.234 0.000 1.440 44 c CB 1.249 43.886 42.510 0.212 0.000 2.110 44 c HN 0.841 nan 8.230 nan 0.000 0.473 45 K N 2.243 122.754 120.400 0.185 0.000 2.227 45 K HA 0.434 4.763 4.320 0.015 0.000 0.280 45 K C 1.046 177.606 176.600 -0.067 0.000 1.041 45 K CA 0.998 57.288 56.287 0.005 0.000 0.905 45 K CB 0.621 33.178 32.500 0.096 0.000 1.068 45 K HN 1.230 nan 8.250 nan 0.000 0.470 46 S N 1.268 116.836 115.700 -0.219 0.000 1.619 46 S HA -0.283 4.196 4.470 0.015 0.000 0.235 46 S C 0.078 174.727 174.600 0.082 0.000 0.805 46 S CA 1.473 59.598 58.200 -0.125 0.000 1.403 46 S CB -1.956 61.195 63.200 -0.081 0.000 1.782 46 S HN 1.104 nan 8.310 nan 0.000 0.524 47 S N 0.700 116.473 115.700 0.121 0.000 2.720 47 S HA 0.760 5.239 4.470 0.015 0.000 0.287 47 S C 0.463 175.110 174.600 0.078 0.000 1.168 47 S CA 0.320 58.585 58.200 0.108 0.000 0.832 47 S CB 1.212 64.427 63.200 0.024 0.000 1.166 47 S HN 1.756 nan 8.310 nan 0.000 0.493 48 S N -0.251 115.425 115.700 -0.039 0.000 2.671 48 S HA 0.204 4.683 4.470 0.015 0.000 0.220 48 S C 0.967 175.564 174.600 -0.005 0.000 0.951 48 S CA -0.268 57.914 58.200 -0.030 0.000 0.932 48 S CB -0.572 62.562 63.200 -0.110 0.000 0.777 48 S HN 0.667 nan 8.310 nan 0.000 0.508 49 K N 1.425 121.827 120.400 0.004 0.000 2.057 49 K HA 0.095 4.423 4.320 0.015 0.000 0.206 49 K C 0.204 176.820 176.600 0.026 0.000 1.050 49 K CA 0.896 57.189 56.287 0.010 0.000 0.935 49 K CB -0.073 32.431 32.500 0.007 0.000 0.715 49 K HN 0.243 nan 8.250 nan 0.000 0.439 50 S N 1.035 116.760 115.700 0.043 0.000 2.512 50 S HA 0.234 4.713 4.470 0.015 0.000 0.291 50 S C -0.588 174.063 174.600 0.085 0.000 1.151 50 S CA -0.751 57.483 58.200 0.057 0.000 1.120 50 S CB 0.481 63.717 63.200 0.059 0.000 1.029 50 S HN 0.171 nan 8.310 nan 0.000 0.485 51 c N 2.626 121.271 118.600 0.076 0.000 2.397 51 c HA 0.957 5.536 4.570 0.015 0.000 0.343 51 c C 0.739 174.884 174.090 0.093 0.000 1.188 51 c CA -0.603 55.786 56.329 0.101 0.000 1.992 51 c CB 0.687 43.248 42.510 0.086 0.000 2.358 51 c HN 0.841 nan 8.230 nan 0.000 0.518 52 A N 1.316 124.220 122.820 0.141 0.000 2.413 52 A HA 0.895 5.224 4.320 0.015 0.000 0.307 52 A C -0.542 177.140 177.584 0.162 0.000 1.087 52 A CA -0.298 51.777 52.037 0.063 0.000 0.750 52 A CB 1.733 20.716 19.000 -0.028 0.000 1.296 52 A HN 0.836 nan 8.150 nan 0.000 0.423 53 T N -0.274 114.305 114.554 0.042 0.000 2.900 53 T HA 0.353 4.712 4.350 0.015 0.000 0.303 53 T C 0.733 175.507 174.700 0.123 0.000 1.142 53 T CA -0.108 62.134 62.100 0.238 0.000 1.007 53 T CB 1.055 70.026 68.868 0.173 0.000 1.156 53 T HN 0.811 nan 8.240 nan 0.000 0.490 54 N N 2.077 121.022 118.700 0.408 0.000 2.409 54 N HA -0.012 4.737 4.740 0.015 0.000 0.179 54 N C -0.182 175.378 175.510 0.084 0.000 1.032 54 N CA 0.605 53.813 53.050 0.263 0.000 0.898 54 N CB 0.210 38.976 38.487 0.465 0.000 0.971 54 N HN 0.604 nan 8.380 nan 0.000 0.441 55 D N -0.135 120.313 120.400 0.078 0.000 2.478 55 D HA 0.230 4.879 4.640 0.015 0.000 0.240 55 D C 0.710 177.030 176.300 0.032 0.000 1.364 55 D CA -0.462 53.548 54.000 0.017 0.000 0.987 55 D CB 1.227 42.008 40.800 -0.033 0.000 1.328 55 D HN -0.088 nan 8.370 nan 0.000 0.584 56 L N 2.402 123.635 121.223 0.018 0.000 2.093 56 L HA -0.054 4.295 4.340 0.015 0.000 0.208 56 L C 2.490 179.374 176.870 0.024 0.000 1.085 56 L CA 1.403 56.257 54.840 0.022 0.000 0.755 56 L CB -0.155 41.909 42.059 0.008 0.000 0.904 56 L HN 0.479 nan 8.230 nan 0.000 0.435 57 A N 0.200 123.029 122.820 0.015 0.000 1.858 57 A HA -0.263 4.066 4.320 0.015 0.000 0.216 57 A C 2.404 180.007 177.584 0.031 0.000 1.190 57 A CA 1.953 53.999 52.037 0.015 0.000 0.617 57 A CB -0.554 18.449 19.000 0.006 0.000 0.827 57 A HN 0.352 nan 8.150 nan 0.000 0.443 58 R N -0.518 120.005 120.500 0.038 0.000 2.189 58 R HA 0.059 4.408 4.340 0.015 0.000 0.218 58 R C 2.148 178.510 176.300 0.104 0.000 1.074 58 R CA 1.118 57.263 56.100 0.075 0.000 0.991 58 R CB -0.365 29.962 30.300 0.045 0.000 0.883 58 R HN 0.434 nan 8.270 nan 0.000 0.457 59 A N 0.276 123.148 122.820 0.087 0.000 1.940 59 A HA -0.165 4.164 4.320 0.015 0.000 0.219 59 A C 1.858 179.512 177.584 0.116 0.000 1.176 59 A CA 1.955 54.057 52.037 0.108 0.000 0.631 59 A CB -0.335 18.722 19.000 0.095 0.000 0.814 59 A HN 0.509 nan 8.150 nan 0.000 0.446 60 S N -1.238 114.513 115.700 0.085 0.000 2.568 60 S HA 0.285 4.764 4.470 0.015 0.000 0.232 60 S C 0.250 174.879 174.600 0.048 0.000 0.975 60 S CA -0.588 57.655 58.200 0.071 0.000 0.949 60 S CB 0.017 63.243 63.200 0.044 0.000 0.829 60 S HN 0.456 nan 8.310 nan 0.000 0.479 61 K N 2.093 122.524 120.400 0.051 0.000 2.350 61 K HA 0.218 4.547 4.320 0.015 0.000 0.279 61 K C -0.259 176.274 176.600 -0.110 0.000 1.027 61 K CA 0.256 56.504 56.287 -0.065 0.000 0.969 61 K CB 0.552 32.998 32.500 -0.090 0.000 0.954 61 K HN 0.434 nan 8.250 nan 0.000 0.474 62 E N 2.422 122.477 120.200 -0.242 0.000 2.156 62 E HA 0.227 4.585 4.350 0.015 0.000 0.279 62 E C -1.101 175.332 176.600 -0.278 0.000 0.965 62 E CA -0.480 55.859 56.400 -0.101 0.000 0.789 62 E CB 0.933 30.617 29.700 -0.027 0.000 1.098 62 E HN 0.342 nan 8.360 nan 0.000 0.397 63 Y N 0.731 121.175 120.300 0.241 0.000 2.562 63 Y HA 0.304 4.863 4.550 0.015 0.000 0.343 63 Y C 0.279 176.401 175.900 0.369 0.000 1.025 63 Y CA -1.147 57.107 58.100 0.257 0.000 1.082 63 Y CB 1.064 39.636 38.460 0.188 0.000 1.264 63 Y HN 0.341 nan 8.280 nan 0.000 0.478 64 L N 4.621 126.124 121.223 0.466 0.000 2.615 64 L HA -0.062 4.287 4.340 0.015 0.000 0.284 64 L C -1.318 175.906 176.870 0.590 0.000 1.237 64 L CA -0.683 54.401 54.840 0.406 0.000 0.905 64 L CB 0.522 42.756 42.059 0.292 0.000 1.149 64 L HN 0.527 nan 8.230 nan 0.000 0.499 65 P HA -0.113 nan 4.420 nan 0.000 0.222 65 P C 0.840 178.256 177.300 0.193 0.000 1.153 65 P CA 1.218 64.402 63.100 0.140 0.000 0.798 65 P CB 0.231 32.068 31.700 0.229 0.000 0.796 66 A N 0.403 123.423 122.820 0.334 0.000 5.578 66 A HA -0.289 4.040 4.320 0.015 0.000 0.312 66 A C 1.880 179.696 177.584 0.386 0.000 1.861 66 A CA 2.084 54.326 52.037 0.341 0.000 0.719 66 A CB -2.373 16.821 19.000 0.324 0.000 1.323 66 A HN 0.215 nan 8.150 nan 0.000 0.387 67 S N 0.271 116.144 115.700 0.288 0.000 2.555 67 S HA 0.035 4.514 4.470 0.015 0.000 0.230 67 S C 1.885 176.507 174.600 0.037 0.000 0.978 67 S CA 1.737 60.041 58.200 0.174 0.000 0.934 67 S CB -0.698 62.599 63.200 0.161 0.000 0.766 67 S HN 1.537 nan 8.310 nan 0.000 0.533 68 T N -0.332 114.241 114.554 0.033 0.000 2.929 68 T HA -0.030 4.329 4.350 0.015 0.000 0.271 68 T C 0.679 175.318 174.700 -0.102 0.000 1.085 68 T CA 0.329 62.383 62.100 -0.076 0.000 1.125 68 T CB -0.576 68.144 68.868 -0.247 0.000 0.874 68 T HN 0.235 nan 8.240 nan 0.000 0.494 72 P HA -0.095 nan 4.420 nan 0.000 0.217 72 P C 1.008 178.021 177.300 -0.478 0.000 1.151 72 P CA 1.785 64.616 63.100 -0.447 0.000 0.828 72 P CB -0.213 30.913 31.700 -0.957 0.000 0.788 73 N N -0.177 118.037 118.700 -0.810 0.000 2.142 73 N HA -0.119 4.630 4.740 0.015 0.000 0.186 73 N C 1.849 177.298 175.510 -0.102 0.000 1.023 73 N CA 0.959 53.736 53.050 -0.455 0.000 0.852 73 N CB -0.190 37.999 38.487 -0.496 0.000 0.998 73 N HN -0.036 nan 8.380 nan 0.000 0.424 74 A N 1.119 123.924 122.820 -0.025 0.000 1.902 74 A HA -0.097 4.232 4.320 0.015 0.000 0.217 74 A C 2.073 179.657 177.584 -0.000 0.000 1.181 74 A CA 0.938 53.041 52.037 0.109 0.000 0.623 74 A CB -0.612 18.472 19.000 0.140 0.000 0.818 74 A HN 0.309 nan 8.150 nan 0.000 0.443 75 I N -0.341 120.204 120.570 -0.041 0.000 2.179 75 I HA -0.271 3.907 4.170 0.015 0.000 0.242 75 I C 2.264 178.331 176.117 -0.083 0.000 1.088 75 I CA 1.448 62.727 61.300 -0.035 0.000 1.357 75 I CB -0.373 37.613 38.000 -0.023 0.000 1.051 75 I HN 0.292 nan 8.210 nan 0.000 0.409 76 I N 0.707 121.200 120.570 -0.128 0.000 2.286 76 I HA -0.187 3.992 4.170 0.015 0.000 0.248 76 I C 2.696 178.673 176.117 -0.232 0.000 1.115 76 I CA 1.505 62.598 61.300 -0.345 0.000 1.392 76 I CB -0.905 36.923 38.000 -0.286 0.000 1.065 76 I HN 0.251 nan 8.210 nan 0.000 0.418 77 G N 1.195 109.930 108.800 -0.107 0.000 2.446 77 G HA2 -0.211 3.758 3.960 0.015 0.000 0.217 77 G HA3 -0.211 3.758 3.960 0.015 0.000 0.217 77 G C 1.714 176.585 174.900 -0.048 0.000 1.168 77 G CA 0.660 45.727 45.100 -0.054 0.000 0.771 77 G HN 0.261 nan 8.290 nan 0.000 0.551 78 L N -0.041 121.154 121.223 -0.046 0.000 2.046 78 L HA -0.039 4.310 4.340 0.015 0.000 0.208 78 L C 2.977 179.814 176.870 -0.054 0.000 1.077 78 L CA 1.051 55.869 54.840 -0.037 0.000 0.747 78 L CB -0.273 41.770 42.059 -0.027 0.000 0.896 78 L HN 0.125 nan 8.230 nan 0.000 0.432 79 E N -0.230 119.906 120.200 -0.106 0.000 2.106 79 E HA -0.166 4.192 4.350 0.015 0.000 0.192 79 E C 2.218 178.793 176.600 -0.043 0.000 0.984 79 E CA 1.867 58.211 56.400 -0.094 0.000 0.806 79 E CB -0.210 29.357 29.700 -0.223 0.000 0.750 79 E HN 0.571 nan 8.360 nan 0.000 0.458 80 T N -3.182 111.327 114.554 -0.076 0.000 3.055 80 T HA 0.154 4.512 4.350 0.015 0.000 0.265 80 T C 1.542 176.249 174.700 0.011 0.000 1.111 80 T CA 0.952 63.057 62.100 0.007 0.000 1.118 80 T CB 0.194 69.069 68.868 0.011 0.000 0.909 80 T HN 0.238 nan 8.240 nan 0.000 0.501 81 G N 0.337 109.134 108.800 -0.006 0.000 2.157 81 G HA2 -0.306 3.662 3.960 0.015 0.000 0.248 81 G HA3 -0.306 3.662 3.960 0.015 0.000 0.248 81 G C 0.891 175.791 174.900 0.000 0.000 0.979 81 G CA 0.197 45.295 45.100 -0.002 0.000 0.650 81 G HN 0.504 nan 8.290 nan 0.000 0.529 82 V N 0.624 120.541 119.914 0.004 0.000 2.287 82 V HA -0.026 4.103 4.120 0.015 0.000 0.248 82 V C 1.829 177.934 176.094 0.019 0.000 1.053 82 V CA 2.056 64.365 62.300 0.015 0.000 1.027 82 V CB -0.285 31.550 31.823 0.020 0.000 0.646 82 V HN 0.526 nan 8.190 nan 0.000 0.447 83 I N 0.796 121.379 120.570 0.022 0.000 2.352 83 I HA 0.171 4.350 4.170 0.015 0.000 0.290 83 I C 1.240 177.346 176.117 -0.018 0.000 1.036 83 I CA -0.333 60.982 61.300 0.025 0.000 1.336 83 I CB 1.175 39.222 38.000 0.079 0.000 1.407 83 I HN 0.069 nan 8.210 nan 0.000 0.497 84 K N 4.684 125.053 120.400 -0.051 0.000 2.025 84 K HA -0.040 4.289 4.320 0.015 0.000 0.207 84 K C 0.323 176.894 176.600 -0.049 0.000 1.049 84 K CA 1.192 57.451 56.287 -0.048 0.000 0.933 84 K CB -0.342 32.123 32.500 -0.058 0.000 0.714 84 K HN 0.859 nan 8.250 nan 0.000 0.438 85 N N -1.581 117.080 118.700 -0.065 0.000 3.449 85 N HA -0.064 4.684 4.740 0.015 0.000 0.312 85 N C 0.211 175.652 175.510 -0.114 0.000 1.557 85 N CA -0.492 52.506 53.050 -0.087 0.000 0.864 85 N CB 0.270 38.699 38.487 -0.097 0.000 1.799 85 N HN -0.156 nan 8.380 nan 0.000 0.554 86 E N -0.863 119.208 120.200 -0.216 0.000 2.427 86 E HA -0.133 4.226 4.350 0.015 0.000 0.196 86 E C -0.243 176.230 176.600 -0.211 0.000 1.028 86 E CA 1.150 57.413 56.400 -0.227 0.000 0.864 86 E CB -0.432 29.095 29.700 -0.288 0.000 0.813 86 E HN 0.635 nan 8.360 nan 0.000 0.514 87 H N 0.770 119.833 119.070 -0.012 0.000 2.505 87 H HA 0.218 4.780 4.556 0.010 0.000 0.289 87 H C 0.144 175.430 175.328 -0.070 0.000 1.052 87 H CA -0.320 55.715 56.048 -0.022 0.000 1.156 87 H CB -0.025 29.726 29.762 -0.018 0.000 1.507 87 H HN 0.299 nan 8.280 nan 0.000 0.548 88 Q N 1.412 121.182 119.800 -0.049 0.000 2.337 88 Q HA 0.193 4.542 4.340 0.015 0.000 0.270 88 Q C -0.647 175.168 176.000 -0.308 0.000 1.002 88 Q CA -0.108 55.562 55.803 -0.223 0.000 0.888 88 Q CB 0.789 29.300 28.738 -0.378 0.000 1.222 88 Q HN 0.019 nan 8.270 nan 0.000 0.400 89 V N 5.542 125.272 119.914 -0.307 0.000 2.394 89 V HA 0.255 4.384 4.120 0.015 0.000 0.282 89 V C -0.669 175.206 176.094 -0.366 0.000 1.031 89 V CA -0.463 61.712 62.300 -0.209 0.000 0.881 89 V CB 0.827 32.614 31.823 -0.061 0.000 0.982 89 V HN 0.639 nan 8.190 nan 0.000 0.451 90 F N 4.120 124.078 119.950 0.014 0.000 2.377 90 F HA 0.395 4.930 4.527 0.014 0.000 0.360 90 F C 0.878 176.717 175.800 0.066 0.000 1.147 90 F CA -0.463 57.544 58.000 0.012 0.000 1.170 90 F CB 0.308 39.290 39.000 -0.030 0.000 1.339 90 F HN 0.332 nan 8.300 nan 0.000 0.552 91 K N 2.249 122.746 120.400 0.162 0.000 2.326 91 K HA 0.036 4.365 4.320 0.015 0.000 0.275 91 K C -0.480 176.283 176.600 0.270 0.000 1.018 91 K CA -0.538 55.854 56.287 0.176 0.000 0.962 91 K CB 0.780 33.337 32.500 0.096 0.000 0.953 91 K HN 0.542 nan 8.250 nan 0.000 0.475 92 W N 4.228 125.578 121.300 0.084 0.000 2.272 92 W HA 0.039 4.708 4.660 0.015 0.000 0.318 92 W C 0.476 177.034 176.519 0.066 0.000 1.255 92 W CA -0.779 56.617 57.345 0.085 0.000 1.200 92 W CB 0.528 30.043 29.460 0.091 0.000 1.170 92 W HN 0.699 nan 8.180 nan 0.000 0.549 93 D N 2.253 122.515 120.400 -0.230 0.000 2.349 93 D HA 0.103 4.752 4.640 0.015 0.000 0.224 93 D C 1.619 177.500 176.300 -0.699 0.000 1.029 93 D CA 0.700 54.495 54.000 -0.342 0.000 0.879 93 D CB -0.229 40.485 40.800 -0.144 0.000 0.906 93 D HN 0.748 nan 8.370 nan 0.000 0.528 94 G N -0.261 107.545 108.800 -1.656 0.000 2.175 94 G HA2 -0.248 3.721 3.960 0.015 0.000 0.244 94 G HA3 -0.248 3.721 3.960 0.015 0.000 0.244 94 G C 0.179 174.493 174.900 -0.976 0.000 0.982 94 G CA 0.105 44.215 45.100 -1.651 0.000 0.641 94 G HN 0.349 nan 8.290 nan 0.000 0.527 95 K N 0.683 120.747 120.400 -0.561 0.000 2.087 95 K HA 0.547 4.876 4.320 0.015 0.000 0.255 95 K C -2.602 174.191 176.600 0.322 0.000 0.988 95 K CA -2.304 53.956 56.287 -0.046 0.000 0.915 95 K CB 0.668 33.166 32.500 -0.002 0.000 1.043 95 K HN 0.005 nan 8.250 nan 0.000 0.457 96 P HA 0.145 nan 4.420 nan 0.000 0.268 96 P C -0.410 177.076 177.300 0.310 0.000 1.204 96 P CA 0.247 63.524 63.100 0.295 0.000 0.768 96 P CB 0.546 32.347 31.700 0.168 0.000 0.842 97 R N 1.802 122.477 120.500 0.293 0.000 2.873 97 R HA 0.623 4.972 4.340 0.015 0.000 0.264 97 R C 1.135 177.510 176.300 0.124 0.000 1.026 97 R CA -0.831 55.432 56.100 0.271 0.000 1.002 97 R CB 1.352 31.860 30.300 0.347 0.000 1.174 97 R HN 0.343 nan 8.270 nan 0.000 0.488 98 A N 1.495 124.392 122.820 0.128 0.000 2.015 98 A HA 0.039 4.367 4.320 0.015 0.000 0.219 98 A C 0.475 177.845 177.584 -0.356 0.000 1.163 98 A CA 1.202 53.201 52.037 -0.063 0.000 0.646 98 A CB 0.103 19.132 19.000 0.048 0.000 0.806 98 A HN 0.347 nan 8.150 nan 0.000 0.448 99 M N -1.224 117.930 119.600 -0.743 0.000 2.383 99 M HA 0.307 4.796 4.480 0.015 0.000 0.325 99 M C 0.597 176.569 176.300 -0.548 0.000 1.092 99 M CA -0.476 54.311 55.300 -0.855 0.000 0.961 99 M CB 1.523 33.129 32.600 -1.658 0.000 1.672 99 M HN 0.261 nan 8.290 nan 0.000 0.438 100 K N 1.584 121.772 120.400 -0.353 0.000 2.152 100 K HA -0.138 4.191 4.320 0.015 0.000 0.206 100 K C 1.414 177.868 176.600 -0.244 0.000 1.048 100 K CA 1.691 57.832 56.287 -0.245 0.000 0.933 100 K CB 0.320 32.721 32.500 -0.164 0.000 0.721 100 K HN 0.623 nan 8.250 nan 0.000 0.447 101 Q N -0.952 118.692 119.800 -0.259 0.000 2.291 101 Q HA -0.160 4.189 4.340 0.015 0.000 0.206 101 Q C 1.090 177.109 176.000 0.030 0.000 0.976 101 Q CA 0.997 56.732 55.803 -0.114 0.000 0.875 101 Q CB 0.074 28.779 28.738 -0.055 0.000 0.927 101 Q HN 0.496 nan 8.270 nan 0.000 0.450 102 W N 0.830 122.033 121.300 -0.162 0.000 3.139 102 W HA 0.109 4.778 4.660 0.014 0.000 0.260 102 W C 0.187 176.430 176.519 -0.460 0.000 1.312 102 W CA -0.121 57.107 57.345 -0.195 0.000 1.606 102 W CB -0.004 29.393 29.460 -0.104 0.000 1.118 102 W HN 0.062 nan 8.180 nan 0.000 0.675 103 E N 2.115 122.017 120.200 -0.497 0.000 1.979 103 E HA 0.224 4.583 4.350 0.015 0.000 0.285 103 E C 0.320 176.201 176.600 -1.198 0.000 1.188 103 E CA 0.041 55.573 56.400 -1.448 0.000 1.214 103 E CB -0.315 28.665 29.700 -1.200 0.000 1.210 103 E HN 0.218 nan 8.360 nan 0.000 0.477 104 R N -0.422 119.681 120.500 -0.662 0.000 2.825 104 R HA 0.208 4.557 4.340 0.015 0.000 0.274 104 R C -1.714 174.653 176.300 0.111 0.000 1.026 104 R CA -1.041 55.010 56.100 -0.082 0.000 0.867 104 R CB 0.388 30.656 30.300 -0.054 0.000 1.268 104 R HN -0.157 nan 8.270 nan 0.000 0.491 105 D N 1.425 121.941 120.400 0.192 0.000 2.414 105 D HA 0.342 4.991 4.640 0.015 0.000 0.242 105 D C -0.278 176.112 176.300 0.149 0.000 1.129 105 D CA 0.366 54.479 54.000 0.189 0.000 0.885 105 D CB 0.767 41.661 40.800 0.156 0.000 1.198 105 D HN 0.333 nan 8.370 nan 0.000 0.437 106 L N 1.082 122.416 121.223 0.185 0.000 2.401 106 L HA 0.345 4.694 4.340 0.015 0.000 0.266 106 L C 0.877 177.896 176.870 0.247 0.000 0.991 106 L CA -0.928 54.021 54.840 0.181 0.000 0.818 106 L CB 2.163 44.315 42.059 0.154 0.000 1.321 106 L HN 0.384 nan 8.230 nan 0.000 0.413 107 T N -1.418 113.253 114.554 0.196 0.000 2.732 107 T HA 0.148 4.507 4.350 0.015 0.000 0.287 107 T C 0.959 175.847 174.700 0.313 0.000 0.993 107 T CA -0.448 61.785 62.100 0.221 0.000 0.966 107 T CB 0.786 69.747 68.868 0.155 0.000 1.047 107 T HN 0.468 nan 8.240 nan 0.000 0.527 108 L N 0.338 121.757 121.223 0.326 0.000 2.017 108 L HA 0.038 4.387 4.340 0.015 0.000 0.208 108 L C 2.946 179.928 176.870 0.187 0.000 1.073 108 L CA 1.917 56.935 54.840 0.297 0.000 0.745 108 L CB -1.003 41.208 42.059 0.253 0.000 0.894 108 L HN 0.846 nan 8.230 nan 0.000 0.432 109 R N -0.776 119.814 120.500 0.151 0.000 2.081 109 R HA -0.128 4.221 4.340 0.015 0.000 0.235 109 R C 2.180 178.546 176.300 0.109 0.000 1.131 109 R CA 1.452 57.620 56.100 0.113 0.000 0.960 109 R CB -0.843 29.512 30.300 0.092 0.000 0.856 109 R HN 0.533 nan 8.270 nan 0.000 0.436 110 G N 0.097 108.969 108.800 0.119 0.000 2.446 110 G HA2 -0.309 3.660 3.960 0.015 0.000 0.217 110 G HA3 -0.309 3.660 3.960 0.015 0.000 0.217 110 G C 1.541 176.506 174.900 0.108 0.000 1.168 110 G CA 0.892 46.057 45.100 0.109 0.000 0.771 110 G HN 0.501 nan 8.290 nan 0.000 0.551 111 A N 0.537 123.423 122.820 0.110 0.000 1.933 111 A HA 0.059 4.388 4.320 0.015 0.000 0.218 111 A C 2.418 180.093 177.584 0.151 0.000 1.175 111 A CA 1.341 53.430 52.037 0.086 0.000 0.628 111 A CB -0.320 18.650 19.000 -0.050 0.000 0.814 111 A HN 0.404 nan 8.150 nan 0.000 0.444 112 I N -0.719 119.948 120.570 0.162 0.000 2.202 112 I HA -0.245 3.934 4.170 0.015 0.000 0.242 112 I C 2.686 178.821 176.117 0.031 0.000 1.091 112 I CA 1.132 62.450 61.300 0.032 0.000 1.368 112 I CB -0.346 37.665 38.000 0.019 0.000 1.058 112 I HN 0.338 nan 8.210 nan 0.000 0.410 113 Q N 0.313 120.153 119.800 0.067 0.000 2.167 113 Q HA -0.111 4.238 4.340 0.015 0.000 0.202 113 Q C 2.233 178.297 176.000 0.105 0.000 0.970 113 Q CA 1.743 57.592 55.803 0.076 0.000 0.855 113 Q CB -0.170 28.610 28.738 0.070 0.000 0.911 113 Q HN 0.602 nan 8.270 nan 0.000 0.438 114 V N -3.389 116.603 119.914 0.131 0.000 3.649 114 V HA 0.198 4.327 4.120 0.015 0.000 0.275 114 V C 0.496 176.769 176.094 0.298 0.000 1.281 114 V CA 0.144 62.571 62.300 0.212 0.000 1.143 114 V CB 0.123 32.100 31.823 0.255 0.000 0.892 114 V HN 0.139 nan 8.190 nan 0.000 0.441 115 S N 0.714 116.499 115.700 0.142 0.000 3.797 115 S HA -0.155 4.324 4.470 0.015 0.000 0.374 115 S C 0.608 175.087 174.600 -0.202 0.000 0.970 115 S CA 0.474 58.713 58.200 0.065 0.000 1.177 115 S CB -1.609 61.712 63.200 0.202 0.000 0.891 115 S HN 1.779 nan 8.310 nan 0.000 0.491 116 A N 1.121 123.679 122.820 -0.437 0.000 2.805 116 A HA 0.527 4.856 4.320 0.015 0.000 0.301 116 A C 1.400 178.491 177.584 -0.822 0.000 1.557 116 A CA -0.094 51.237 52.037 -1.177 0.000 1.254 116 A CB -0.098 18.562 19.000 -0.567 0.000 1.114 116 A HN 0.601 nan 8.150 nan 0.000 0.553 117 V N 3.867 123.119 119.914 -1.104 0.000 2.250 117 V HA -0.229 3.900 4.120 0.015 0.000 0.250 117 V C -0.013 175.971 176.094 -0.183 0.000 1.060 117 V CA 2.796 64.846 62.300 -0.418 0.000 1.030 117 V CB -1.394 30.232 31.823 -0.328 0.000 0.643 117 V HN 0.689 nan 8.190 nan 0.000 0.445 118 P HA -0.102 nan 4.420 nan 0.000 0.216 118 P C 1.917 179.184 177.300 -0.055 0.000 1.150 118 P CA 1.431 64.498 63.100 -0.055 0.000 0.837 118 P CB -0.181 31.537 31.700 0.031 0.000 0.786 119 V N -0.667 119.151 119.914 -0.161 0.000 2.252 119 V HA -0.244 3.885 4.120 0.015 0.000 0.249 119 V C 2.431 178.288 176.094 -0.396 0.000 1.056 119 V CA 2.003 64.104 62.300 -0.333 0.000 1.022 119 V CB -1.612 29.845 31.823 -0.611 0.000 0.641 119 V HN -0.052 nan 8.190 nan 0.000 0.445 120 F N -0.166 119.662 119.950 -0.203 0.000 2.456 120 F HA -0.070 4.465 4.527 0.013 0.000 0.298 120 F C 2.546 178.387 175.800 0.068 0.000 1.104 120 F CA 1.045 58.967 58.000 -0.130 0.000 1.435 120 F CB -0.387 38.512 39.000 -0.168 0.000 1.078 120 F HN 0.142 nan 8.300 nan 0.000 0.546 121 Q N -0.259 119.717 119.800 0.294 0.000 2.050 121 Q HA -0.283 4.066 4.340 0.015 0.000 0.202 121 Q C 2.165 178.264 176.000 0.166 0.000 0.980 121 Q CA 1.770 57.746 55.803 0.289 0.000 0.840 121 Q CB -0.294 28.531 28.738 0.145 0.000 0.898 121 Q HN 0.292 nan 8.270 nan 0.000 0.424 122 Q N 0.958 120.802 119.800 0.075 0.000 2.119 122 Q HA -0.108 4.241 4.340 0.015 0.000 0.201 122 Q C 1.743 177.769 176.000 0.043 0.000 0.972 122 Q CA 1.294 57.130 55.803 0.056 0.000 0.847 122 Q CB -0.199 28.564 28.738 0.042 0.000 0.903 122 Q HN 0.399 nan 8.270 nan 0.000 0.433 123 I N 0.337 120.892 120.570 -0.025 0.000 2.118 123 I HA -0.367 3.812 4.170 0.015 0.000 0.241 123 I C 2.258 178.411 176.117 0.060 0.000 1.070 123 I CA 1.334 62.617 61.300 -0.028 0.000 1.327 123 I CB -0.668 37.222 38.000 -0.183 0.000 1.034 123 I HN 0.329 nan 8.210 nan 0.000 0.405 124 A N 0.758 123.653 122.820 0.125 0.000 1.892 124 A HA -0.262 4.067 4.320 0.015 0.000 0.218 124 A C 2.371 180.075 177.584 0.199 0.000 1.188 124 A CA 1.952 54.117 52.037 0.213 0.000 0.631 124 A CB -0.721 18.493 19.000 0.356 0.000 0.822 124 A HN 0.353 nan 8.150 nan 0.000 0.447 125 R N -0.448 120.153 120.500 0.168 0.000 2.091 125 R HA -0.164 4.185 4.340 0.015 0.000 0.238 125 R C 2.155 178.515 176.300 0.100 0.000 1.136 125 R CA 1.766 57.944 56.100 0.130 0.000 0.959 125 R CB -0.349 30.012 30.300 0.102 0.000 0.856 125 R HN 0.703 nan 8.270 nan 0.000 0.437 126 E N -0.014 120.236 120.200 0.084 0.000 2.152 126 E HA -0.112 4.247 4.350 0.015 0.000 0.192 126 E C 2.055 178.695 176.600 0.066 0.000 0.983 126 E CA 0.995 57.434 56.400 0.065 0.000 0.818 126 E CB 0.111 29.843 29.700 0.053 0.000 0.758 126 E HN 0.099 nan 8.360 nan 0.000 0.467 127 V N 0.555 120.516 119.914 0.078 0.000 2.261 127 V HA -0.133 3.996 4.120 0.015 0.000 0.246 127 V C 1.205 177.354 176.094 0.091 0.000 1.047 127 V CA 1.477 63.826 62.300 0.082 0.000 1.015 127 V CB -1.116 30.763 31.823 0.093 0.000 0.642 127 V HN 0.537 nan 8.190 nan 0.000 0.446 128 G N -0.760 108.105 108.800 0.108 0.000 2.712 128 G HA2 -0.216 3.753 3.960 0.015 0.000 0.686 128 G HA3 -0.216 3.753 3.960 0.015 0.000 0.686 128 G C 0.315 175.266 174.900 0.085 0.000 1.321 128 G CA 0.217 45.373 45.100 0.093 0.000 0.813 128 G HN 0.366 nan 8.290 nan 0.000 0.599 129 E N -0.551 119.685 120.200 0.060 0.000 2.058 129 E HA -0.122 4.237 4.350 0.015 0.000 0.194 129 E C 2.638 179.237 176.600 -0.003 0.000 0.997 129 E CA 2.062 58.473 56.400 0.017 0.000 0.801 129 E CB -0.133 29.567 29.700 0.001 0.000 0.746 129 E HN 0.517 nan 8.360 nan 0.000 0.450 130 V N 1.250 121.167 119.914 0.005 0.000 2.255 130 V HA -0.295 3.834 4.120 0.015 0.000 0.247 130 V C 2.527 178.617 176.094 -0.006 0.000 1.051 130 V CA 2.316 64.610 62.300 -0.010 0.000 1.018 130 V CB -0.571 31.249 31.823 -0.006 0.000 0.641 130 V HN 0.292 nan 8.190 nan 0.000 0.445 131 R N -1.018 119.503 120.500 0.035 0.000 2.096 131 R HA -0.161 4.188 4.340 0.015 0.000 0.235 131 R C 2.237 178.618 176.300 0.136 0.000 1.127 131 R CA 1.760 57.914 56.100 0.090 0.000 0.968 131 R CB -0.422 29.969 30.300 0.152 0.000 0.861 131 R HN 0.401 nan 8.270 nan 0.000 0.440 132 M N 0.892 120.550 119.600 0.096 0.000 2.117 132 M HA -0.179 4.310 4.480 0.015 0.000 0.262 132 M C 2.165 178.467 176.300 0.003 0.000 1.065 132 M CA 1.731 57.084 55.300 0.088 0.000 1.114 132 M CB -0.144 32.509 32.600 0.087 0.000 1.361 132 M HN -0.095 nan 8.290 nan 0.000 0.408 133 Q N 0.261 120.029 119.800 -0.053 0.000 2.084 133 Q HA -0.212 4.136 4.340 0.015 0.000 0.202 133 Q C 2.065 178.007 176.000 -0.097 0.000 0.978 133 Q CA 2.240 57.993 55.803 -0.084 0.000 0.844 133 Q CB -0.340 28.347 28.738 -0.085 0.000 0.898 133 Q HN 0.603 nan 8.270 nan 0.000 0.426 134 K N -1.217 119.109 120.400 -0.123 0.000 2.026 134 K HA -0.200 4.129 4.320 0.015 0.000 0.208 134 K C 1.763 178.160 176.600 -0.339 0.000 1.048 134 K CA 1.555 57.703 56.287 -0.232 0.000 0.929 134 K CB -0.271 32.048 32.500 -0.301 0.000 0.713 134 K HN 0.280 nan 8.250 nan 0.000 0.439 135 Y N 1.053 121.184 120.300 -0.282 0.000 2.314 135 Y HA -0.070 4.490 4.550 0.015 0.000 0.293 135 Y C 2.011 177.471 175.900 -0.734 0.000 1.129 135 Y CA 0.890 58.632 58.100 -0.596 0.000 1.201 135 Y CB 0.014 38.105 38.460 -0.614 0.000 0.999 135 Y HN 0.015 nan 8.280 nan 0.000 0.541 136 L N -0.154 120.948 121.223 -0.202 0.000 2.156 136 L HA -0.187 4.162 4.340 0.015 0.000 0.208 136 L C 2.436 179.312 176.870 0.010 0.000 1.095 136 L CA 1.266 56.080 54.840 -0.042 0.000 0.770 136 L CB -0.442 41.655 42.059 0.064 0.000 0.914 136 L HN 0.160 nan 8.230 nan 0.000 0.439 137 K N 1.094 121.460 120.400 -0.058 0.000 2.026 137 K HA -0.203 4.126 4.320 0.015 0.000 0.208 137 K C 2.089 178.678 176.600 -0.018 0.000 1.048 137 K CA 1.489 57.756 56.287 -0.032 0.000 0.929 137 K CB 0.077 32.537 32.500 -0.066 0.000 0.713 137 K HN 0.159 nan 8.250 nan 0.000 0.439 138 K N -0.467 119.871 120.400 -0.104 0.000 2.147 138 K HA -0.113 4.216 4.320 0.015 0.000 0.205 138 K C 1.637 178.370 176.600 0.221 0.000 1.049 138 K CA 1.165 57.436 56.287 -0.026 0.000 0.936 138 K CB -0.064 32.353 32.500 -0.139 0.000 0.722 138 K HN 0.145 nan 8.250 nan 0.000 0.446 139 F N 0.867 120.915 119.950 0.163 0.000 2.797 139 F HA 0.153 4.690 4.527 0.016 0.000 0.302 139 F C 0.606 176.541 175.800 0.226 0.000 1.130 139 F CA -0.531 57.617 58.000 0.248 0.000 1.387 139 F CB -0.522 38.679 39.000 0.335 0.000 1.107 139 F HN -0.230 nan 8.300 nan 0.000 0.577 140 S N 0.046 115.926 115.700 0.299 0.000 3.628 140 S HA -0.301 4.178 4.470 0.015 0.000 0.373 140 S C -0.193 174.526 174.600 0.199 0.000 0.968 140 S CA 0.117 58.433 58.200 0.195 0.000 1.215 140 S CB -2.370 60.916 63.200 0.143 0.000 0.912 140 S HN 0.483 nan 8.310 nan 0.000 0.495 141 Y N 2.128 122.489 120.300 0.101 0.000 2.650 141 Y HA 0.452 5.010 4.550 0.014 0.000 0.343 141 Y C 1.165 177.091 175.900 0.044 0.000 1.078 141 Y CA 1.028 59.148 58.100 0.033 0.000 1.356 141 Y CB -0.194 38.279 38.460 0.022 0.000 1.204 141 Y HN 0.674 nan 8.280 nan 0.000 0.508 142 G N 4.523 113.232 108.800 -0.152 0.000 2.566 142 G HA2 -0.463 3.506 3.960 0.015 0.000 0.280 142 G HA3 -0.463 3.506 3.960 0.015 0.000 0.280 142 G C 0.806 175.720 174.900 0.022 0.000 1.225 142 G CA 0.541 45.588 45.100 -0.088 0.000 0.966 142 G HN 0.850 nan 8.290 nan 0.000 0.560 143 N N 0.867 119.594 118.700 0.045 0.000 2.467 143 N HA 0.019 4.767 4.740 0.015 0.000 0.184 143 N C 1.219 176.758 175.510 0.049 0.000 1.106 143 N CA 1.517 54.591 53.050 0.040 0.000 0.892 143 N CB -0.107 38.399 38.487 0.032 0.000 0.969 143 N HN 1.061 nan 8.380 nan 0.000 0.454 144 Q N -1.139 118.714 119.800 0.088 0.000 2.489 144 Q HA -0.244 4.105 4.340 0.015 0.000 0.259 144 Q C -1.009 174.988 176.000 -0.005 0.000 0.934 144 Q CA 0.771 56.616 55.803 0.069 0.000 1.131 144 Q CB -2.435 26.331 28.738 0.047 0.000 1.472 144 Q HN 0.713 nan 8.270 nan 0.000 0.560 145 N N 0.945 119.646 118.700 0.001 0.000 2.462 145 N HA 0.385 5.133 4.740 0.015 0.000 0.242 145 N C 0.686 176.136 175.510 -0.099 0.000 1.010 145 N CA -0.173 52.854 53.050 -0.038 0.000 0.939 145 N CB 0.489 38.976 38.487 0.001 0.000 1.127 145 N HN 0.363 nan 8.380 nan 0.000 0.509 146 I N 0.253 120.671 120.570 -0.252 0.000 3.889 146 I HA 0.352 4.530 4.170 0.015 0.000 0.332 146 I C -0.094 175.876 176.117 -0.245 0.000 1.493 146 I CA -0.599 60.362 61.300 -0.564 0.000 1.158 146 I CB 0.316 37.589 38.000 -1.212 0.000 1.117 146 I HN 0.175 nan 8.210 nan 0.000 0.411 147 S N 1.500 117.147 115.700 -0.087 0.000 2.587 147 S HA 0.439 4.918 4.470 0.015 0.000 0.260 147 S C 1.403 176.024 174.600 0.036 0.000 1.353 147 S CA 0.669 58.855 58.200 -0.023 0.000 0.995 147 S CB 0.851 64.043 63.200 -0.014 0.000 0.912 147 S HN 0.835 nan 8.310 nan 0.000 0.568 148 G N -0.568 108.251 108.800 0.031 0.000 2.217 148 G HA2 0.147 4.116 3.960 0.015 0.000 0.246 148 G HA3 0.147 4.116 3.960 0.015 0.000 0.246 148 G C 0.419 175.347 174.900 0.045 0.000 0.990 148 G CA -0.157 44.965 45.100 0.036 0.000 0.627 148 G HN 1.785 nan 8.290 nan 0.000 0.522 149 G N -1.460 107.389 108.800 0.081 0.000 2.380 149 G HA2 0.408 4.377 3.960 0.015 0.000 0.250 149 G HA3 0.408 4.377 3.960 0.015 0.000 0.250 149 G C 0.238 175.256 174.900 0.196 0.000 1.578 149 G CA 0.060 45.214 45.100 0.090 0.000 0.974 149 G HN 1.164 nan 8.290 nan 0.000 0.680 150 I N 1.209 121.907 120.570 0.212 0.000 2.454 150 I HA 0.002 4.181 4.170 0.015 0.000 0.254 150 I C 1.946 178.305 176.117 0.404 0.000 1.156 150 I CA 2.194 63.712 61.300 0.363 0.000 1.433 150 I CB 0.116 38.261 38.000 0.241 0.000 1.082 150 I HN 0.597 nan 8.210 nan 0.000 0.432 151 D N -0.385 120.114 120.400 0.164 0.000 2.368 151 D HA -0.019 4.629 4.640 0.015 0.000 0.218 151 D C 1.095 177.150 176.300 -0.407 0.000 1.112 151 D CA 0.181 54.204 54.000 0.039 0.000 0.834 151 D CB -0.375 40.454 40.800 0.050 0.000 0.953 151 D HN 0.576 nan 8.370 nan 0.000 0.505 152 K N -0.230 119.905 120.400 -0.441 0.000 2.586 152 K HA 0.121 4.450 4.320 0.015 0.000 0.198 152 K C 0.705 176.946 176.600 -0.599 0.000 1.170 152 K CA -0.489 55.372 56.287 -0.711 0.000 1.069 152 K CB -0.829 31.444 32.500 -0.378 0.000 0.944 152 K HN 0.057 nan 8.250 nan 0.000 0.572 153 F N 0.988 120.780 119.950 -0.263 0.000 2.216 153 F HA 0.035 4.570 4.527 0.014 0.000 0.300 153 F C 1.765 177.503 175.800 -0.104 0.000 1.085 153 F CA 0.416 58.349 58.000 -0.111 0.000 1.326 153 F CB -0.833 38.158 39.000 -0.015 0.000 1.027 153 F HN 0.222 nan 8.300 nan 0.000 0.497 154 W N 0.719 121.617 121.300 -0.669 0.000 2.905 154 W HA 0.318 4.988 4.660 0.016 0.000 0.251 154 W C 0.878 177.278 176.519 -0.198 0.000 1.305 154 W CA 0.206 57.278 57.345 -0.456 0.000 1.465 154 W CB -0.693 28.257 29.460 -0.851 0.000 1.122 154 W HN 0.054 nan 8.180 nan 0.000 0.659 155 L N 0.302 121.128 121.223 -0.661 0.000 2.286 155 L HA 0.272 4.621 4.340 0.015 0.000 0.203 155 L C 1.839 178.575 176.870 -0.224 0.000 1.068 155 L CA 0.965 55.532 54.840 -0.455 0.000 0.811 155 L CB -0.153 41.514 42.059 -0.654 0.000 0.989 155 L HN -0.070 nan 8.230 nan 0.000 0.467 156 E N -0.954 119.117 120.200 -0.215 0.000 2.702 156 E HA 0.155 4.513 4.350 0.015 0.000 0.225 156 E C 0.860 177.428 176.600 -0.055 0.000 0.942 156 E CA 0.058 56.389 56.400 -0.115 0.000 1.210 156 E CB 1.055 30.677 29.700 -0.129 0.000 1.143 156 E HN 0.329 nan 8.360 nan 0.000 0.544 157 G N 0.519 109.299 108.800 -0.034 0.000 2.666 157 G HA2 0.013 3.982 3.960 0.015 0.000 0.207 157 G HA3 0.013 3.982 3.960 0.015 0.000 0.207 157 G C 0.644 175.578 174.900 0.057 0.000 1.481 157 G CA -0.053 45.067 45.100 0.032 0.000 1.071 157 G HN -0.073 nan 8.290 nan 0.000 0.572 158 Q N -0.915 118.932 119.800 0.079 0.000 2.247 158 Q HA 0.199 4.548 4.340 0.015 0.000 0.211 158 Q C 0.271 176.326 176.000 0.091 0.000 0.861 158 Q CA -0.546 55.297 55.803 0.066 0.000 0.949 158 Q CB 0.482 29.243 28.738 0.039 0.000 1.115 158 Q HN 0.254 nan 8.270 nan 0.000 0.507 159 L N 2.623 123.934 121.223 0.146 0.000 2.462 159 L HA 0.079 4.427 4.340 0.015 0.000 0.272 159 L C -0.459 176.520 176.870 0.181 0.000 1.166 159 L CA 0.778 55.727 54.840 0.181 0.000 0.880 159 L CB 0.245 42.477 42.059 0.290 0.000 1.142 159 L HN -0.096 nan 8.230 nan 0.000 0.473 160 R N 6.444 127.036 120.500 0.155 0.000 2.621 160 R HA 0.613 4.962 4.340 0.015 0.000 0.284 160 R C -1.283 175.086 176.300 0.116 0.000 0.998 160 R CA -0.712 55.478 56.100 0.149 0.000 0.895 160 R CB 2.056 32.402 30.300 0.077 0.000 1.195 160 R HN 0.775 nan 8.270 nan 0.000 0.450 161 I N 0.490 121.153 120.570 0.155 0.000 2.802 161 I HA 0.339 4.518 4.170 0.015 0.000 0.298 161 I C -0.240 176.035 176.117 0.262 0.000 1.176 161 I CA -0.426 60.898 61.300 0.040 0.000 1.025 161 I CB 2.453 40.285 38.000 -0.281 0.000 1.243 161 I HN 0.811 nan 8.210 nan 0.000 0.424 162 S N 4.777 120.595 115.700 0.197 0.000 2.713 162 S HA 0.619 5.098 4.470 0.015 0.000 0.283 162 S C 0.941 175.791 174.600 0.416 0.000 1.161 162 S CA 0.027 58.421 58.200 0.324 0.000 0.999 162 S CB 1.726 65.025 63.200 0.165 0.000 1.039 162 S HN 0.820 nan 8.310 nan 0.000 0.548 163 A N 0.862 123.943 122.820 0.435 0.000 1.898 163 A HA 0.047 4.376 4.320 0.015 0.000 0.216 163 A C 2.125 179.854 177.584 0.242 0.000 1.181 163 A CA 1.534 53.824 52.037 0.423 0.000 0.620 163 A CB -1.385 17.804 19.000 0.314 0.000 0.819 163 A HN 0.775 nan 8.150 nan 0.000 0.442 164 V N 1.133 121.148 119.914 0.168 0.000 2.255 164 V HA -0.285 3.844 4.120 0.015 0.000 0.247 164 V C 2.550 178.686 176.094 0.070 0.000 1.051 164 V CA 2.281 64.642 62.300 0.102 0.000 1.018 164 V CB -0.974 30.895 31.823 0.078 0.000 0.641 164 V HN 0.684 nan 8.190 nan 0.000 0.445 165 N N -0.288 118.446 118.700 0.057 0.000 2.120 165 N HA -0.185 4.564 4.740 0.015 0.000 0.188 165 N C 1.950 177.458 175.510 -0.002 0.000 1.024 165 N CA 1.440 54.490 53.050 0.001 0.000 0.852 165 N CB -0.207 38.244 38.487 -0.060 0.000 1.003 165 N HN 0.491 nan 8.380 nan 0.000 0.424 166 Q N 0.213 120.017 119.800 0.006 0.000 2.061 166 Q HA -0.106 4.243 4.340 0.015 0.000 0.204 166 Q C 2.173 178.226 176.000 0.089 0.000 0.984 166 Q CA 1.186 57.007 55.803 0.030 0.000 0.846 166 Q CB -0.540 28.213 28.738 0.026 0.000 0.902 166 Q HN 0.261 nan 8.270 nan 0.000 0.421 167 V N 1.413 121.367 119.914 0.067 0.000 2.343 167 V HA -0.257 3.872 4.120 0.015 0.000 0.247 167 V C 2.113 178.139 176.094 -0.113 0.000 1.051 167 V CA 1.960 64.267 62.300 0.011 0.000 1.036 167 V CB -0.506 31.346 31.823 0.049 0.000 0.654 167 V HN 0.389 nan 8.190 nan 0.000 0.451 168 E N -0.652 119.508 120.200 -0.066 0.000 2.077 168 E HA -0.244 4.114 4.350 0.015 0.000 0.193 168 E C 2.028 178.567 176.600 -0.103 0.000 0.989 168 E CA 1.646 57.982 56.400 -0.107 0.000 0.800 168 E CB -0.260 29.420 29.700 -0.033 0.000 0.746 168 E HN 0.638 nan 8.360 nan 0.000 0.452 169 F N 1.430 121.297 119.950 -0.139 0.000 2.102 169 F HA -0.148 4.389 4.527 0.017 0.000 0.298 169 F C 1.866 177.567 175.800 -0.166 0.000 1.105 169 F CA 1.259 59.189 58.000 -0.116 0.000 1.239 169 F CB -0.169 38.808 39.000 -0.038 0.000 0.991 169 F HN -0.095 nan 8.300 nan 0.000 0.474 170 L N 0.234 121.310 121.223 -0.244 0.000 2.083 170 L HA -0.214 4.135 4.340 0.015 0.000 0.209 170 L C 2.561 179.097 176.870 -0.558 0.000 1.083 170 L CA 1.888 56.557 54.840 -0.286 0.000 0.752 170 L CB -0.872 41.239 42.059 0.086 0.000 0.899 170 L HN 0.294 nan 8.230 nan 0.000 0.433 171 E N 0.106 119.856 120.200 -0.750 0.000 2.058 171 E HA -0.217 4.142 4.350 0.015 0.000 0.194 171 E C 2.210 178.457 176.600 -0.588 0.000 0.997 171 E CA 1.689 57.445 56.400 -1.074 0.000 0.801 171 E CB 0.098 29.134 29.700 -1.106 0.000 0.746 171 E HN 0.393 nan 8.360 nan 0.000 0.450 172 S N 0.953 116.371 115.700 -0.470 0.000 2.370 172 S HA -0.205 4.274 4.470 0.015 0.000 0.226 172 S C 1.891 176.238 174.600 -0.422 0.000 1.033 172 S CA 1.247 59.224 58.200 -0.370 0.000 1.011 172 S CB -0.412 62.609 63.200 -0.297 0.000 0.852 172 S HN 0.302 nan 8.310 nan 0.000 0.457 173 L N 0.777 121.655 121.223 -0.574 0.000 2.046 173 L HA -0.071 4.278 4.340 0.015 0.000 0.208 173 L C 2.056 178.662 176.870 -0.439 0.000 1.077 173 L CA 1.716 56.249 54.840 -0.511 0.000 0.747 173 L CB -0.939 40.783 42.059 -0.562 0.000 0.896 173 L HN 0.355 nan 8.230 nan 0.000 0.432 174 Y N -0.048 119.803 120.300 -0.748 0.000 2.165 174 Y HA -0.205 4.355 4.550 0.016 0.000 0.286 174 Y C 1.957 177.596 175.900 -0.436 0.000 1.155 174 Y CA 2.008 59.622 58.100 -0.809 0.000 1.164 174 Y CB -0.238 37.640 38.460 -0.970 0.000 0.978 174 Y HN 0.213 nan 8.280 nan 0.000 0.513 175 L N 0.779 121.785 121.223 -0.361 0.000 2.591 175 L HA -0.011 4.338 4.340 0.015 0.000 0.228 175 L C 0.204 176.917 176.870 -0.262 0.000 1.133 175 L CA 0.438 55.094 54.840 -0.306 0.000 0.880 175 L CB -0.475 41.482 42.059 -0.169 0.000 1.033 175 L HN 0.293 nan 8.230 nan 0.000 0.450 176 N N 0.586 119.122 118.700 -0.273 0.000 2.735 176 N HA -0.213 4.536 4.740 0.015 0.000 0.248 176 N C 0.572 175.989 175.510 -0.155 0.000 1.083 176 N CA 0.858 53.786 53.050 -0.203 0.000 0.703 176 N CB -1.003 37.383 38.487 -0.169 0.000 1.005 176 N HN 0.493 nan 8.380 nan 0.000 0.550 177 K N 0.023 120.322 120.400 -0.169 0.000 2.358 177 K HA 0.236 4.565 4.320 0.015 0.000 0.197 177 K C 0.896 177.449 176.600 -0.080 0.000 1.025 177 K CA -0.022 56.197 56.287 -0.114 0.000 1.104 177 K CB 0.539 32.969 32.500 -0.117 0.000 0.855 177 K HN 0.201 nan 8.250 nan 0.000 0.531 178 L N 1.517 122.665 121.223 -0.124 0.000 2.467 178 L HA 0.013 4.362 4.340 0.015 0.000 0.270 178 L C 0.416 177.350 176.870 0.107 0.000 1.205 178 L CA -0.016 54.797 54.840 -0.046 0.000 0.828 178 L CB 0.693 42.580 42.059 -0.287 0.000 1.101 178 L HN -0.021 nan 8.230 nan 0.000 0.479 179 S N 2.220 118.096 115.700 0.293 0.000 3.900 179 S HA 0.483 4.961 4.470 0.015 0.000 0.248 179 S C 0.063 174.876 174.600 0.357 0.000 1.310 179 S CA -0.350 58.010 58.200 0.267 0.000 0.915 179 S CB -0.465 62.865 63.200 0.218 0.000 1.588 179 S HN 0.639 nan 8.310 nan 0.000 0.472 180 A N 1.790 124.744 122.820 0.224 0.000 2.608 180 A HA 0.715 5.044 4.320 0.015 0.000 0.292 180 A C 0.013 177.643 177.584 0.076 0.000 1.066 180 A CA -0.991 51.157 52.037 0.185 0.000 0.676 180 A CB 0.437 19.545 19.000 0.180 0.000 1.277 180 A HN 0.617 nan 8.150 nan 0.000 0.413 181 S N 0.593 116.324 115.700 0.052 0.000 2.563 181 S HA 0.147 4.625 4.470 0.015 0.000 0.284 181 S C 0.999 175.593 174.600 -0.010 0.000 1.331 181 S CA 0.627 58.838 58.200 0.018 0.000 1.047 181 S CB 0.817 64.023 63.200 0.011 0.000 0.859 181 S HN 0.983 nan 8.310 nan 0.000 0.514 182 K N 1.884 122.270 120.400 -0.023 0.000 2.074 182 K HA -0.215 4.114 4.320 0.015 0.000 0.209 182 K C 1.989 178.564 176.600 -0.042 0.000 1.048 182 K CA 2.039 58.299 56.287 -0.045 0.000 0.926 182 K CB -0.297 32.174 32.500 -0.048 0.000 0.713 182 K HN 0.820 nan 8.250 nan 0.000 0.444 183 E N 0.106 120.288 120.200 -0.030 0.000 2.048 183 E HA -0.243 4.116 4.350 0.015 0.000 0.202 183 E C 1.877 178.459 176.600 -0.030 0.000 1.021 183 E CA 1.648 58.031 56.400 -0.028 0.000 0.825 183 E CB -0.170 29.516 29.700 -0.023 0.000 0.756 183 E HN 0.388 nan 8.360 nan 0.000 0.454 184 N N 0.543 119.227 118.700 -0.026 0.000 2.244 184 N HA -0.132 4.617 4.740 0.015 0.000 0.183 184 N C 1.775 177.265 175.510 -0.034 0.000 1.016 184 N CA 0.906 53.940 53.050 -0.027 0.000 0.866 184 N CB -0.142 38.332 38.487 -0.021 0.000 0.980 184 N HN 0.277 nan 8.380 nan 0.000 0.430 185 Q N 0.403 120.173 119.800 -0.050 0.000 2.084 185 Q HA -0.004 4.345 4.340 0.015 0.000 0.202 185 Q C 2.150 178.124 176.000 -0.044 0.000 0.978 185 Q CA 0.855 56.614 55.803 -0.074 0.000 0.844 185 Q CB -0.122 28.547 28.738 -0.115 0.000 0.898 185 Q HN 0.338 nan 8.270 nan 0.000 0.426 186 L N 0.254 121.455 121.223 -0.037 0.000 2.046 186 L HA -0.213 4.135 4.340 0.015 0.000 0.208 186 L C 2.312 179.192 176.870 0.017 0.000 1.077 186 L CA 0.971 55.804 54.840 -0.010 0.000 0.747 186 L CB -0.411 41.637 42.059 -0.019 0.000 0.896 186 L HN 0.259 nan 8.230 nan 0.000 0.432 187 I N -0.800 119.769 120.570 -0.001 0.000 2.118 187 I HA -0.315 3.864 4.170 0.015 0.000 0.241 187 I C 2.416 178.550 176.117 0.029 0.000 1.070 187 I CA 1.406 62.707 61.300 0.002 0.000 1.327 187 I CB -0.323 37.663 38.000 -0.023 0.000 1.034 187 I HN 0.015 nan 8.210 nan 0.000 0.405 188 V N 0.561 120.490 119.914 0.025 0.000 2.427 188 V HA -0.259 3.870 4.120 0.015 0.000 0.248 188 V C 2.381 178.521 176.094 0.076 0.000 1.051 188 V CA 1.654 63.977 62.300 0.039 0.000 1.048 188 V CB -0.706 31.123 31.823 0.010 0.000 0.666 188 V HN 0.373 nan 8.190 nan 0.000 0.456 189 K N -0.116 120.347 120.400 0.106 0.000 2.063 189 K HA -0.251 4.078 4.320 0.015 0.000 0.208 189 K C 2.245 179.006 176.600 0.269 0.000 1.048 189 K CA 1.853 58.267 56.287 0.212 0.000 0.928 189 K CB -0.157 32.460 32.500 0.195 0.000 0.713 189 K HN 0.518 nan 8.250 nan 0.000 0.442 190 E N 0.268 120.568 120.200 0.165 0.000 2.152 190 E HA -0.122 4.236 4.350 0.015 0.000 0.192 190 E C 1.804 178.441 176.600 0.062 0.000 0.983 190 E CA 0.649 57.120 56.400 0.119 0.000 0.818 190 E CB 0.050 29.801 29.700 0.085 0.000 0.758 190 E HN 0.312 nan 8.360 nan 0.000 0.467 191 A N 0.665 123.525 122.820 0.067 0.000 2.019 191 A HA -0.106 4.223 4.320 0.015 0.000 0.219 191 A C 1.958 179.555 177.584 0.022 0.000 1.164 191 A CA 0.793 52.860 52.037 0.051 0.000 0.644 191 A CB -0.334 18.705 19.000 0.066 0.000 0.805 191 A HN 0.264 nan 8.150 nan 0.000 0.449 192 L N -0.018 121.216 121.223 0.020 0.000 2.591 192 L HA 0.067 4.416 4.340 0.015 0.000 0.228 192 L C 0.096 176.862 176.870 -0.173 0.000 1.133 192 L CA -0.401 54.413 54.840 -0.043 0.000 0.880 192 L CB -0.007 42.023 42.059 -0.048 0.000 1.033 192 L HN 0.041 nan 8.230 nan 0.000 0.450 193 V N 0.959 120.725 119.914 -0.246 0.000 2.493 193 V HA -0.053 4.076 4.120 0.015 0.000 0.292 193 V C 1.410 177.392 176.094 -0.187 0.000 1.016 193 V CA 1.182 63.240 62.300 -0.404 0.000 1.097 193 V CB 0.832 32.458 31.823 -0.330 0.000 0.947 193 V HN 0.491 nan 8.190 nan 0.000 0.479 194 T N 0.676 115.136 114.554 -0.157 0.000 2.958 194 T HA 0.280 4.639 4.350 0.015 0.000 0.256 194 T C 0.291 174.991 174.700 0.000 0.000 0.983 194 T CA -0.118 61.965 62.100 -0.028 0.000 0.924 194 T CB 0.490 69.399 68.868 0.068 0.000 1.136 194 T HN 0.592 nan 8.240 nan 0.000 0.506 195 E N 0.249 120.435 120.200 -0.024 0.000 2.290 195 E HA 0.646 5.005 4.350 0.015 0.000 0.274 195 E C -1.973 174.636 176.600 0.015 0.000 0.889 195 E CA -0.943 55.479 56.400 0.036 0.000 0.760 195 E CB 2.123 31.895 29.700 0.121 0.000 1.206 195 E HN 0.380 nan 8.360 nan 0.000 0.419 196 A N 2.580 125.428 122.820 0.048 0.000 2.408 196 A HA 0.878 5.207 4.320 0.015 0.000 0.295 196 A C -1.339 176.295 177.584 0.083 0.000 1.040 196 A CA 0.031 52.095 52.037 0.044 0.000 0.707 196 A CB 1.573 20.578 19.000 0.008 0.000 1.235 196 A HN 0.638 nan 8.150 nan 0.000 0.418 197 A N 2.936 125.826 122.820 0.116 0.000 2.593 197 A HA 0.888 5.217 4.320 0.015 0.000 0.290 197 A C -2.442 175.205 177.584 0.105 0.000 1.126 197 A CA -1.324 50.778 52.037 0.108 0.000 0.695 197 A CB 0.341 19.420 19.000 0.130 0.000 1.290 197 A HN 0.408 nan 8.150 nan 0.000 0.414 198 P HA -0.106 nan 4.420 nan 0.000 0.216 198 P C 0.398 177.753 177.300 0.091 0.000 1.153 198 P CA 1.619 64.762 63.100 0.072 0.000 0.858 198 P CB 0.304 32.037 31.700 0.054 0.000 0.789 199 E N -3.382 116.889 120.200 0.118 0.000 2.789 199 E HA 0.188 4.547 4.350 0.015 0.000 0.208 199 E C -0.838 175.901 176.600 0.232 0.000 0.988 199 E CA -0.272 56.211 56.400 0.139 0.000 1.092 199 E CB 0.295 30.062 29.700 0.112 0.000 1.066 199 E HN 0.199 nan 8.360 nan 0.000 0.465 200 Y N 0.656 120.990 120.300 0.057 0.000 2.399 200 Y HA 0.445 5.003 4.550 0.014 0.000 0.327 200 Y C -2.027 173.910 175.900 0.062 0.000 1.111 200 Y CA -1.214 56.925 58.100 0.065 0.000 1.047 200 Y CB 1.310 39.798 38.460 0.046 0.000 1.259 200 Y HN 0.008 nan 8.280 nan 0.000 0.434 201 L N 6.509 127.574 121.223 -0.262 0.000 2.470 201 L HA 0.808 5.157 4.340 0.015 0.000 0.268 201 L C -1.899 174.807 176.870 -0.273 0.000 0.964 201 L CA -0.649 54.093 54.840 -0.163 0.000 0.839 201 L CB 2.098 44.158 42.059 0.002 0.000 1.276 201 L HN 0.418 nan 8.230 nan 0.000 0.403 202 V N 4.319 124.080 119.914 -0.256 0.000 2.448 202 V HA 0.513 4.642 4.120 0.015 0.000 0.295 202 V C -0.587 175.287 176.094 -0.367 0.000 1.025 202 V CA -0.596 61.569 62.300 -0.226 0.000 0.859 202 V CB 1.613 33.396 31.823 -0.067 0.000 0.988 202 V HN 0.657 nan 8.190 nan 0.000 0.431 203 H N 3.244 121.968 119.070 -0.576 0.000 2.476 203 H HA 0.691 5.254 4.556 0.011 0.000 0.328 203 H C -0.176 174.764 175.328 -0.648 0.000 1.073 203 H CA -0.201 55.395 56.048 -0.754 0.000 1.229 203 H CB 2.089 30.921 29.762 -1.549 0.000 1.432 203 H HN 0.780 nan 8.280 nan 0.000 0.477 204 S N 2.880 118.420 115.700 -0.267 0.000 2.596 204 S HA 0.598 5.077 4.470 0.015 0.000 0.270 204 S C -1.130 173.452 174.600 -0.030 0.000 1.155 204 S CA -1.100 56.971 58.200 -0.215 0.000 0.827 204 S CB 3.324 66.507 63.200 -0.028 0.000 1.130 204 S HN 0.506 nan 8.310 nan 0.000 0.467 205 K N 1.095 121.508 120.400 0.022 0.000 2.535 205 K HA 0.576 4.905 4.320 0.015 0.000 0.251 205 K C -0.505 176.299 176.600 0.340 0.000 0.942 205 K CA -0.093 56.280 56.287 0.144 0.000 0.798 205 K CB 1.835 34.352 32.500 0.027 0.000 1.267 205 K HN 0.997 nan 8.250 nan 0.000 0.434 206 T N -0.087 114.705 114.554 0.397 0.000 2.849 206 T HA 0.799 5.158 4.350 0.015 0.000 0.284 206 T C 0.421 175.336 174.700 0.358 0.000 1.004 206 T CA -0.470 61.898 62.100 0.447 0.000 1.021 206 T CB 1.460 70.520 68.868 0.321 0.000 1.013 206 T HN 0.612 nan 8.240 nan 0.000 0.527 207 G N -0.112 108.962 108.800 0.455 0.000 2.696 207 G HA2 0.593 4.562 3.960 0.015 0.000 0.295 207 G HA3 0.593 4.562 3.960 0.015 0.000 0.295 207 G C -2.090 173.150 174.900 0.567 0.000 1.398 207 G CA -0.819 44.562 45.100 0.467 0.000 0.920 207 G HN 0.757 nan 8.290 nan 0.000 0.492 208 F N 1.837 121.966 119.950 0.299 0.000 2.839 208 F HA 0.430 4.965 4.527 0.014 0.000 0.344 208 F C 0.894 176.810 175.800 0.194 0.000 1.242 208 F CA -0.885 57.251 58.000 0.226 0.000 1.091 208 F CB 1.645 40.745 39.000 0.167 0.000 1.374 208 F HN 0.540 nan 8.300 nan 0.000 0.553 209 S N 3.226 118.867 115.700 -0.097 0.000 2.436 209 S HA 0.605 5.084 4.470 0.015 0.000 0.228 209 S C 0.899 175.220 174.600 -0.466 0.000 1.014 209 S CA 0.561 58.658 58.200 -0.172 0.000 0.950 209 S CB -0.308 62.895 63.200 0.005 0.000 0.784 209 S HN 1.951 nan 8.310 nan 0.000 0.504 210 G N 0.070 108.284 108.800 -0.978 0.000 2.347 210 G HA2 0.100 4.069 3.960 0.015 0.000 0.341 210 G HA3 0.100 4.069 3.960 0.015 0.000 0.341 210 G C 0.140 174.832 174.900 -0.347 0.000 1.287 210 G CA -0.191 44.428 45.100 -0.802 0.000 0.984 210 G HN 1.003 nan 8.290 nan 0.000 0.526 211 V N -1.116 118.753 119.914 -0.075 0.000 3.506 211 V HA 0.543 4.672 4.120 0.015 0.000 0.263 211 V C 2.184 178.302 176.094 0.040 0.000 1.203 211 V CA 1.607 63.956 62.300 0.083 0.000 1.133 211 V CB -0.706 31.192 31.823 0.125 0.000 0.802 211 V HN 2.883 nan 8.190 nan 0.000 0.459 212 G N 1.831 110.630 108.800 -0.002 0.000 2.634 212 G HA2 -0.311 3.658 3.960 0.015 0.000 0.309 212 G HA3 -0.311 3.658 3.960 0.015 0.000 0.309 212 G C 0.311 175.222 174.900 0.018 0.000 1.265 212 G CA 1.764 46.868 45.100 0.007 0.000 0.998 212 G HN 1.490 nan 8.290 nan 0.000 0.551 213 T N -3.525 111.043 114.554 0.023 0.000 2.807 213 T HA 0.703 5.062 4.350 0.015 0.000 0.277 213 T C 1.021 175.739 174.700 0.029 0.000 1.006 213 T CA 0.623 62.737 62.100 0.024 0.000 1.006 213 T CB 2.103 70.982 68.868 0.018 0.000 1.274 213 T HN 0.773 nan 8.240 nan 0.000 0.569 214 E N 0.234 120.449 120.200 0.026 0.000 2.072 214 E HA -0.148 4.211 4.350 0.015 0.000 0.191 214 E C 2.120 178.735 176.600 0.025 0.000 0.985 214 E CA 1.533 57.949 56.400 0.026 0.000 0.801 214 E CB -0.171 29.542 29.700 0.022 0.000 0.750 214 E HN 0.704 nan 8.360 nan 0.000 0.452 215 S N 0.088 115.801 115.700 0.022 0.000 2.368 215 S HA -0.051 4.428 4.470 0.015 0.000 0.224 215 S C 1.015 175.631 174.600 0.026 0.000 1.029 215 S CA 0.620 58.833 58.200 0.021 0.000 0.988 215 S CB 0.031 63.241 63.200 0.017 0.000 0.838 215 S HN 0.118 nan 8.310 nan 0.000 0.462 216 N N 2.846 121.562 118.700 0.027 0.000 2.841 216 N HA 0.388 5.136 4.740 0.015 0.000 0.257 216 N C -3.071 172.462 175.510 0.039 0.000 1.396 216 N CA -1.197 51.873 53.050 0.033 0.000 0.823 216 N CB 1.637 40.141 38.487 0.027 0.000 1.162 216 N HN 0.380 nan 8.380 nan 0.000 0.503 217 P HA 0.110 nan 4.420 nan 0.000 0.272 217 P C 0.748 178.080 177.300 0.055 0.000 1.240 217 P CA 0.020 63.150 63.100 0.049 0.000 0.791 217 P CB 0.951 32.679 31.700 0.048 0.000 0.978 218 G N -0.366 108.468 108.800 0.057 0.000 2.588 218 G HA2 0.426 4.395 3.960 0.015 0.000 0.278 218 G HA3 0.426 4.395 3.960 0.015 0.000 0.278 218 G C -0.879 174.055 174.900 0.058 0.000 1.307 218 G CA -0.409 44.721 45.100 0.049 0.000 1.016 218 G HN 0.506 nan 8.290 nan 0.000 0.503 219 V N -0.836 119.117 119.914 0.065 0.000 2.735 219 V HA 0.799 4.928 4.120 0.015 0.000 0.310 219 V C -0.197 175.970 176.094 0.123 0.000 1.061 219 V CA -0.239 62.045 62.300 -0.027 0.000 0.913 219 V CB 1.596 33.345 31.823 -0.123 0.000 1.005 219 V HN 1.290 nan 8.190 nan 0.000 0.428 220 A N 5.234 128.081 122.820 0.045 0.000 2.374 220 A HA 0.923 5.252 4.320 0.015 0.000 0.317 220 A C -1.735 175.929 177.584 0.134 0.000 1.094 220 A CA -0.587 51.593 52.037 0.239 0.000 0.765 220 A CB 1.212 20.359 19.000 0.245 0.000 1.268 220 A HN 0.893 nan 8.150 nan 0.000 0.438 221 W N -0.204 121.279 121.300 0.305 0.000 2.864 221 W HA 0.656 5.325 4.660 0.015 0.000 0.343 221 W C -1.129 175.704 176.519 0.523 0.000 1.109 221 W CA 0.053 57.614 57.345 0.361 0.000 1.192 221 W CB 1.842 31.479 29.460 0.294 0.000 1.426 221 W HN 0.723 nan 8.180 nan 0.000 0.529 222 W N 4.122 125.829 121.300 0.679 0.000 2.968 222 W HA 0.604 5.273 4.660 0.014 0.000 0.337 222 W C -1.567 175.343 176.519 0.652 0.000 1.060 222 W CA -1.455 56.221 57.345 0.552 0.000 1.240 222 W CB 0.909 30.624 29.460 0.426 0.000 1.370 222 W HN 0.320 nan 8.180 nan 0.000 0.459 223 V N 4.142 124.134 119.914 0.129 0.000 3.001 223 V HA 1.096 5.225 4.120 0.015 0.000 0.314 223 V C -0.037 175.551 176.094 -0.844 0.000 1.099 223 V CA -0.184 61.987 62.300 -0.216 0.000 0.989 223 V CB 1.240 33.046 31.823 -0.028 0.000 1.040 223 V HN 1.324 nan 8.190 nan 0.000 0.434 224 G N 1.107 109.164 108.800 -1.239 0.000 2.368 224 G HA2 0.454 4.423 3.960 0.015 0.000 0.269 224 G HA3 0.454 4.423 3.960 0.015 0.000 0.269 224 G C -1.861 172.563 174.900 -0.795 0.000 1.291 224 G CA -0.045 44.433 45.100 -1.036 0.000 0.903 224 G HN 2.280 nan 8.290 nan 0.000 0.483 225 W N -0.964 120.058 121.300 -0.464 0.000 3.167 225 W HA 0.779 5.445 4.660 0.009 0.000 0.324 225 W C -1.431 175.066 176.519 -0.037 0.000 1.230 225 W CA -1.441 55.763 57.345 -0.236 0.000 1.184 225 W CB 1.324 30.584 29.460 -0.333 0.000 1.414 225 W HN 0.570 nan 8.180 nan 0.000 0.551 226 V N 2.250 122.285 119.914 0.201 0.000 2.540 226 V HA 0.372 4.501 4.120 0.015 0.000 0.302 226 V C -0.586 175.547 176.094 0.065 0.000 1.035 226 V CA -0.951 61.386 62.300 0.062 0.000 0.873 226 V CB 1.515 33.377 31.823 0.064 0.000 0.992 226 V HN 0.628 nan 8.190 nan 0.000 0.428 227 E N 3.720 123.910 120.200 -0.016 0.000 2.113 227 E HA 0.433 4.792 4.350 0.015 0.000 0.273 227 E C -0.663 175.939 176.600 0.004 0.000 0.924 227 E CA -0.538 55.878 56.400 0.027 0.000 0.764 227 E CB 1.965 31.739 29.700 0.123 0.000 1.104 227 E HN 0.489 nan 8.360 nan 0.000 0.406 228 K N 4.073 124.562 120.400 0.148 0.000 2.413 228 K HA 0.163 4.492 4.320 0.015 0.000 0.257 228 K C -0.221 176.495 176.600 0.195 0.000 0.946 228 K CA -0.150 56.302 56.287 0.275 0.000 0.823 228 K CB 0.877 33.634 32.500 0.429 0.000 1.109 228 K HN 0.602 nan 8.250 nan 0.000 0.427 229 E N 0.270 120.573 120.200 0.171 0.000 3.360 229 E HA -0.356 4.003 4.350 0.015 0.000 0.397 229 E C 0.235 176.886 176.600 0.085 0.000 1.549 229 E CA 2.473 58.942 56.400 0.114 0.000 1.539 229 E CB -0.999 28.763 29.700 0.103 0.000 1.621 229 E HN 0.818 nan 8.360 nan 0.000 0.465 230 T N -1.107 113.484 114.554 0.061 0.000 3.134 230 T HA 0.342 4.701 4.350 0.015 0.000 0.260 230 T C 0.060 174.759 174.700 -0.002 0.000 1.027 230 T CA 0.301 62.423 62.100 0.036 0.000 0.913 230 T CB 0.426 69.311 68.868 0.029 0.000 1.046 230 T HN 0.218 nan 8.240 nan 0.000 0.553 231 E N 0.795 120.984 120.200 -0.020 0.000 2.232 231 E HA 0.642 5.001 4.350 0.015 0.000 0.265 231 E C -1.295 175.147 176.600 -0.264 0.000 1.001 231 E CA -1.001 55.303 56.400 -0.159 0.000 0.870 231 E CB 1.933 31.519 29.700 -0.191 0.000 1.175 231 E HN 0.100 nan 8.360 nan 0.000 0.407 232 V N 3.737 123.336 119.914 -0.525 0.000 2.760 232 V HA 0.524 4.653 4.120 0.015 0.000 0.309 232 V C -1.810 173.716 176.094 -0.947 0.000 1.077 232 V CA -0.539 61.368 62.300 -0.655 0.000 0.910 232 V CB 1.160 32.501 31.823 -0.804 0.000 1.008 232 V HN 0.669 nan 8.190 nan 0.000 0.424 233 Y N 5.776 125.800 120.300 -0.460 0.000 2.331 233 Y HA 0.649 5.207 4.550 0.014 0.000 0.334 233 Y C -0.395 175.285 175.900 -0.367 0.000 0.960 233 Y CA -0.687 57.236 58.100 -0.294 0.000 1.130 233 Y CB 1.649 40.093 38.460 -0.027 0.000 1.164 233 Y HN 0.551 nan 8.280 nan 0.000 0.458 234 F N 4.680 124.710 119.950 0.133 0.000 2.404 234 F HA 0.566 5.101 4.527 0.014 0.000 0.339 234 F C -0.246 175.653 175.800 0.166 0.000 1.105 234 F CA -1.151 56.901 58.000 0.088 0.000 1.087 234 F CB 0.753 39.720 39.000 -0.055 0.000 1.143 234 F HN 0.324 nan 8.300 nan 0.000 0.491 235 F N 0.528 120.598 119.950 0.199 0.000 2.599 235 F HA 0.949 5.484 4.527 0.014 0.000 0.311 235 F C -1.277 174.599 175.800 0.128 0.000 1.076 235 F CA -1.755 56.279 58.000 0.057 0.000 0.937 235 F CB 1.479 40.544 39.000 0.109 0.000 1.282 235 F HN 0.608 nan 8.300 nan 0.000 0.460 236 A N 2.783 125.828 122.820 0.374 0.000 2.437 236 A HA 0.726 5.055 4.320 0.015 0.000 0.293 236 A C -2.417 175.596 177.584 0.715 0.000 1.038 236 A CA -0.471 51.868 52.037 0.505 0.000 0.708 236 A CB 1.008 20.237 19.000 0.382 0.000 1.251 236 A HN 0.965 nan 8.150 nan 0.000 0.409 237 F N 3.209 123.577 119.950 0.697 0.000 2.529 237 F HA 0.683 5.219 4.527 0.015 0.000 0.320 237 F C -0.349 175.636 175.800 0.308 0.000 1.118 237 F CA -0.509 57.845 58.000 0.590 0.000 0.915 237 F CB 1.909 41.277 39.000 0.613 0.000 1.161 237 F HN 0.789 nan 8.300 nan 0.000 0.445 238 N N 5.079 123.379 118.700 -0.667 0.000 2.455 238 N HA 0.774 5.522 4.740 0.015 0.000 0.278 238 N C -1.564 173.342 175.510 -1.005 0.000 1.291 238 N CA -0.919 51.580 53.050 -0.919 0.000 0.780 238 N CB 2.005 39.562 38.487 -1.549 0.000 1.520 238 N HN 0.676 nan 8.380 nan 0.000 0.486 239 M N -1.935 117.277 119.600 -0.647 0.000 2.520 239 M HA 0.550 5.039 4.480 0.015 0.000 0.280 239 M C -1.969 174.171 176.300 -0.266 0.000 1.232 239 M CA -0.917 54.160 55.300 -0.373 0.000 0.892 239 M CB 2.018 34.579 32.600 -0.064 0.000 1.728 239 M HN 0.172 nan 8.290 nan 0.000 0.475 240 D N 2.525 122.822 120.400 -0.172 0.000 2.389 240 D HA 0.563 5.212 4.640 0.015 0.000 0.247 240 D C -0.969 175.336 176.300 0.008 0.000 1.128 240 D CA 0.354 54.310 54.000 -0.074 0.000 0.884 240 D CB 1.695 42.476 40.800 -0.032 0.000 1.194 240 D HN 0.703 nan 8.370 nan 0.000 0.441 241 I N 1.078 121.682 120.570 0.056 0.000 2.644 241 I HA 0.157 4.336 4.170 0.015 0.000 0.291 241 I C -1.057 175.138 176.117 0.129 0.000 1.180 241 I CA -0.522 60.843 61.300 0.109 0.000 1.040 241 I CB 1.894 39.998 38.000 0.173 0.000 1.255 241 I HN 0.202 nan 8.210 nan 0.000 0.422 242 D N 4.734 125.196 120.400 0.103 0.000 2.539 242 D HA 0.195 4.844 4.640 0.015 0.000 0.232 242 D C -0.591 175.764 176.300 0.092 0.000 1.256 242 D CA -0.036 54.019 54.000 0.092 0.000 0.810 242 D CB 0.252 41.088 40.800 0.059 0.000 1.090 242 D HN 0.341 nan 8.370 nan 0.000 0.519 243 N N 0.711 119.469 118.700 0.097 0.000 2.369 243 N HA 0.058 4.806 4.740 0.015 0.000 0.287 243 N C -0.156 175.383 175.510 0.049 0.000 1.067 243 N CA -0.186 52.905 53.050 0.069 0.000 0.888 243 N CB 2.331 40.839 38.487 0.035 0.000 1.616 243 N HN -0.014 nan 8.380 nan 0.000 0.482 244 E N 1.040 121.270 120.200 0.050 0.000 2.268 244 E HA -0.122 4.237 4.350 0.015 0.000 0.195 244 E C 1.369 177.907 176.600 -0.103 0.000 0.995 244 E CA 1.220 57.597 56.400 -0.039 0.000 0.836 244 E CB 0.293 30.009 29.700 0.028 0.000 0.763 244 E HN 0.672 nan 8.360 nan 0.000 0.491 245 S N 0.500 116.166 115.700 -0.056 0.000 2.419 245 S HA -0.126 4.353 4.470 0.015 0.000 0.235 245 S C 1.645 176.196 174.600 -0.082 0.000 1.019 245 S CA 0.715 58.876 58.200 -0.065 0.000 0.982 245 S CB -0.102 63.074 63.200 -0.040 0.000 0.789 245 S HN 0.100 nan 8.310 nan 0.000 0.490 246 K N 1.108 121.464 120.400 -0.074 0.000 2.525 246 K HA 0.254 4.583 4.320 0.015 0.000 0.192 246 K C 1.783 178.313 176.600 -0.115 0.000 1.029 246 K CA -0.009 56.235 56.287 -0.072 0.000 1.029 246 K CB -0.559 31.924 32.500 -0.028 0.000 0.814 246 K HN 0.425 nan 8.250 nan 0.000 0.503 247 L N 1.902 123.010 121.223 -0.191 0.000 2.013 247 L HA -0.168 4.181 4.340 0.015 0.000 0.212 247 L C -0.706 176.045 176.870 -0.198 0.000 1.073 247 L CA 1.927 56.604 54.840 -0.271 0.000 0.753 247 L CB -1.173 40.651 42.059 -0.391 0.000 0.890 247 L HN 0.084 nan 8.230 nan 0.000 0.432 248 P HA -0.141 nan 4.420 nan 0.000 0.226 248 P C 1.775 178.936 177.300 -0.233 0.000 1.153 248 P CA 1.063 64.038 63.100 -0.209 0.000 0.777 248 P CB -0.029 31.557 31.700 -0.190 0.000 0.794 249 L N 0.457 121.570 121.223 -0.184 0.000 2.265 249 L HA -0.120 4.229 4.340 0.015 0.000 0.215 249 L C 2.936 179.664 176.870 -0.237 0.000 1.117 249 L CA 1.207 55.926 54.840 -0.202 0.000 0.782 249 L CB -0.999 40.996 42.059 -0.106 0.000 0.914 249 L HN 0.033 nan 8.230 nan 0.000 0.441 250 R N 0.683 121.115 120.500 -0.113 0.000 2.152 250 R HA -0.168 4.181 4.340 0.015 0.000 0.232 250 R C 1.766 177.886 176.300 -0.300 0.000 1.117 250 R CA 1.326 57.436 56.100 0.016 0.000 0.981 250 R CB -0.289 30.124 30.300 0.188 0.000 0.870 250 R HN 0.363 nan 8.270 nan 0.000 0.451 251 K N 0.713 120.796 120.400 -0.529 0.000 2.244 251 K HA 0.049 4.378 4.320 0.015 0.000 0.200 251 K C 2.320 178.475 176.600 -0.740 0.000 1.052 251 K CA 0.968 56.705 56.287 -0.917 0.000 0.980 251 K CB 0.315 32.150 32.500 -1.108 0.000 0.838 251 K HN 0.272 nan 8.250 nan 0.000 0.481 252 S N 1.371 116.734 115.700 -0.563 0.000 2.387 252 S HA -0.062 4.417 4.470 0.015 0.000 0.226 252 S C 2.077 176.351 174.600 -0.543 0.000 1.026 252 S CA 0.643 58.559 58.200 -0.474 0.000 0.972 252 S CB -0.485 62.505 63.200 -0.350 0.000 0.814 252 S HN 0.137 nan 8.310 nan 0.000 0.477 253 I N 2.808 122.968 120.570 -0.683 0.000 2.142 253 I HA -0.070 4.109 4.170 0.015 0.000 0.240 253 I C -0.499 175.037 176.117 -0.969 0.000 1.078 253 I CA 1.138 61.940 61.300 -0.830 0.000 1.343 253 I CB -1.325 36.092 38.000 -0.973 0.000 1.046 253 I HN 0.290 nan 8.210 nan 0.000 0.405 254 P HA -0.086 nan 4.420 nan 0.000 0.219 254 P C 1.612 178.400 177.300 -0.853 0.000 1.150 254 P CA 1.506 63.813 63.100 -1.321 0.000 0.814 254 P CB -0.208 30.876 31.700 -1.027 0.000 0.787 255 T N 0.637 114.865 114.554 -0.544 0.000 2.708 255 T HA -0.121 4.238 4.350 0.015 0.000 0.266 255 T C 1.821 176.300 174.700 -0.368 0.000 1.037 255 T CA 1.554 63.439 62.100 -0.358 0.000 1.146 255 T CB -0.435 68.247 68.868 -0.310 0.000 0.865 255 T HN 0.241 nan 8.240 nan 0.000 0.435 256 K N 0.485 120.639 120.400 -0.411 0.000 2.057 256 K HA 0.048 4.377 4.320 0.015 0.000 0.207 256 K C 2.206 178.590 176.600 -0.359 0.000 1.049 256 K CA 1.035 57.120 56.287 -0.336 0.000 0.931 256 K CB -0.296 32.016 32.500 -0.313 0.000 0.714 256 K HN 0.323 nan 8.250 nan 0.000 0.440 257 I N 0.882 121.137 120.570 -0.525 0.000 2.127 257 I HA -0.335 3.844 4.170 0.015 0.000 0.241 257 I C 2.481 178.326 176.117 -0.453 0.000 1.075 257 I CA 1.463 62.400 61.300 -0.605 0.000 1.334 257 I CB -0.242 37.168 38.000 -0.983 0.000 1.040 257 I HN 0.195 nan 8.210 nan 0.000 0.405 258 M N -0.082 119.264 119.600 -0.422 0.000 2.117 258 M HA -0.230 4.259 4.480 0.015 0.000 0.262 258 M C 2.203 178.382 176.300 -0.202 0.000 1.065 258 M CA 1.827 56.971 55.300 -0.261 0.000 1.114 258 M CB -0.471 31.987 32.600 -0.237 0.000 1.361 258 M HN 0.191 nan 8.290 nan 0.000 0.408 259 E N 0.016 120.099 120.200 -0.195 0.000 2.153 259 E HA -0.174 4.185 4.350 0.015 0.000 0.194 259 E C 2.024 178.556 176.600 -0.113 0.000 0.988 259 E CA 1.656 57.969 56.400 -0.145 0.000 0.811 259 E CB -0.113 29.498 29.700 -0.150 0.000 0.746 259 E HN 0.529 nan 8.360 nan 0.000 0.466 260 S N 0.657 116.287 115.700 -0.116 0.000 2.481 260 S HA -0.078 4.401 4.470 0.015 0.000 0.231 260 S C 1.444 176.042 174.600 -0.004 0.000 0.996 260 S CA 0.647 58.815 58.200 -0.053 0.000 0.942 260 S CB 0.103 63.280 63.200 -0.038 0.000 0.768 260 S HN 0.107 nan 8.310 nan 0.000 0.520 261 E N 0.633 120.820 120.200 -0.022 0.000 2.463 261 E HA 0.263 4.622 4.350 0.015 0.000 0.193 261 E C 1.335 177.920 176.600 -0.025 0.000 1.041 261 E CA 0.494 56.907 56.400 0.021 0.000 0.879 261 E CB 0.151 29.880 29.700 0.049 0.000 0.997 261 E HN 0.693 nan 8.360 nan 0.000 0.478 262 G N 1.648 110.419 108.800 -0.049 0.000 2.195 262 G HA2 -0.282 3.686 3.960 0.015 0.000 0.246 262 G HA3 -0.282 3.686 3.960 0.015 0.000 0.246 262 G C 0.410 175.266 174.900 -0.072 0.000 0.984 262 G CA -0.060 45.014 45.100 -0.043 0.000 0.633 262 G HN 0.292 nan 8.290 nan 0.000 0.525 263 I N 1.504 121.989 120.570 -0.141 0.000 2.389 263 I HA 0.626 4.805 4.170 0.015 0.000 0.295 263 I C 0.620 176.724 176.117 -0.022 0.000 1.117 263 I CA 0.240 61.459 61.300 -0.134 0.000 1.317 263 I CB 0.112 37.908 38.000 -0.340 0.000 1.431 263 I HN 0.354 nan 8.210 nan 0.000 0.521 264 I N 0.000 120.555 120.570 -0.025 0.000 2.984 264 I HA 0.000 4.179 4.170 0.015 0.000 0.288 264 I CA 0.000 61.130 61.300 -0.283 0.000 1.566 264 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494