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 3d5r_1_B DATA FIRST_RESID 2 DATA SEQUENCE GSRSTDAERL KHLIVTPSGA GEQNMIGMTP TVIAVHYLDE TEQWEKFGLE DATA SEQUENCE KRQGALELIK KGYTQQLAFR QPSSAFAAFV KRAPSTWLTA YVVKVFSLAV DATA SEQUENCE NLIAIDSQVL cGAVKWLILE KQKPDGVFQE DAPVIHQEMI GGLRNNNEKD DATA SEQUENCE MALTAFVLIS LQEAKDIcEE QVNSLPGSIT KAGDFLEANY MNLQRSYTVA DATA SEQUENCE IAGYALAQMG RLKGPLLNKF LTTAKDKNRW EDPGKQLYNV EATSYALLAL DATA SEQUENCE LQLKDFDFVP PVVRWLNEQR YYGGGYGSTQ ATFMVFQALA QYQKDAP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 175.004 174.900 0.173 0.000 0.946 2 G CA 0.000 45.134 45.100 0.057 0.000 0.502 3 S N -0.267 115.639 115.700 0.343 0.000 2.690 3 S HA 0.673 5.145 4.470 0.003 0.000 0.291 3 S C 0.517 175.235 174.600 0.197 0.000 1.138 3 S CA -0.790 57.560 58.200 0.249 0.000 1.013 3 S CB 1.354 64.701 63.200 0.244 0.000 1.053 3 S HN 0.656 nan 8.310 nan 0.000 0.539 4 R N 1.149 121.728 120.500 0.132 0.000 2.640 4 R HA 0.162 4.505 4.340 0.003 0.000 0.270 4 R C 0.636 177.020 176.300 0.139 0.000 1.024 4 R CA 0.237 56.398 56.100 0.101 0.000 1.085 4 R CB 0.295 30.638 30.300 0.072 0.000 0.963 4 R HN 0.579 nan 8.270 nan 0.000 0.426 5 S N 0.583 116.349 115.700 0.109 0.000 2.600 5 S HA 0.114 4.586 4.470 0.003 0.000 0.265 5 S C -0.276 174.432 174.600 0.180 0.000 1.325 5 S CA -0.513 57.778 58.200 0.151 0.000 1.002 5 S CB 0.659 63.876 63.200 0.029 0.000 0.921 5 S HN 0.545 nan 8.310 nan 0.000 0.554 6 T N 3.127 117.874 114.554 0.321 0.000 2.794 6 T HA 0.135 4.487 4.350 0.003 0.000 0.296 6 T C -0.329 174.431 174.700 0.100 0.000 0.949 6 T CA -0.215 62.027 62.100 0.236 0.000 1.101 6 T CB 0.469 69.509 68.868 0.288 0.000 0.905 6 T HN 0.662 nan 8.240 nan 0.000 0.516 7 D N 2.569 122.950 120.400 -0.031 0.000 2.520 7 D HA 0.061 4.703 4.640 0.003 0.000 0.243 7 D C 1.232 177.382 176.300 -0.250 0.000 1.160 7 D CA -0.022 53.898 54.000 -0.132 0.000 0.877 7 D CB 0.529 41.244 40.800 -0.142 0.000 1.150 7 D HN 0.563 nan 8.370 nan 0.000 0.494 8 A N 4.286 126.911 122.820 -0.325 0.000 2.032 8 A HA -0.225 4.097 4.320 0.003 0.000 0.221 8 A C 1.933 179.116 177.584 -0.670 0.000 1.165 8 A CA 1.511 53.177 52.037 -0.618 0.000 0.645 8 A CB -0.402 18.065 19.000 -0.888 0.000 0.807 8 A HN 0.633 nan 8.150 nan 0.000 0.453 9 E N -0.203 119.759 120.200 -0.397 0.000 2.204 9 E HA -0.093 4.259 4.350 0.003 0.000 0.195 9 E C 1.925 178.389 176.600 -0.228 0.000 0.990 9 E CA 0.662 56.924 56.400 -0.230 0.000 0.821 9 E CB -0.075 29.564 29.700 -0.102 0.000 0.750 9 E HN 0.391 nan 8.360 nan 0.000 0.477 10 R N -0.360 119.931 120.500 -0.348 0.000 2.307 10 R HA 0.072 4.414 4.340 0.003 0.000 0.199 10 R C 1.170 177.311 176.300 -0.265 0.000 1.000 10 R CA 0.431 56.262 56.100 -0.449 0.000 1.023 10 R CB 0.014 29.676 30.300 -1.063 0.000 0.908 10 R HN 0.289 nan 8.270 nan 0.000 0.473 11 L N 0.769 121.792 121.223 -0.333 0.000 2.766 11 L HA 0.150 4.492 4.340 0.003 0.000 0.242 11 L C 1.905 178.557 176.870 -0.363 0.000 1.136 11 L CA -0.101 54.483 54.840 -0.427 0.000 0.933 11 L CB -0.020 41.703 42.059 -0.561 0.000 1.241 11 L HN 0.056 nan 8.230 nan 0.000 0.522 12 K N 0.903 121.213 120.400 -0.149 0.000 2.211 12 K HA -0.215 4.107 4.320 0.003 0.000 0.204 12 K C 1.709 178.331 176.600 0.036 0.000 1.047 12 K CA 1.681 57.993 56.287 0.043 0.000 0.935 12 K CB -0.495 32.114 32.500 0.183 0.000 0.728 12 K HN 0.532 nan 8.250 nan 0.000 0.452 13 H N 0.802 119.873 119.070 0.000 0.000 2.555 13 H HA 0.088 4.646 4.556 0.003 0.000 0.269 13 H C 1.551 176.893 175.328 0.023 0.000 0.988 13 H CA 0.266 56.326 56.048 0.020 0.000 1.178 13 H CB -0.234 29.536 29.762 0.014 0.000 1.373 13 H HN 0.214 nan 8.280 nan 0.000 0.588 14 L N 0.940 121.878 121.223 -0.476 0.000 2.558 14 L HA 0.195 4.537 4.340 0.003 0.000 0.225 14 L C 0.663 177.488 176.870 -0.075 0.000 1.128 14 L CA 0.086 54.744 54.840 -0.304 0.000 0.868 14 L CB 0.104 41.917 42.059 -0.411 0.000 1.006 14 L HN 0.109 nan 8.230 nan 0.000 0.454 15 I N 1.012 121.575 120.570 -0.012 0.000 2.294 15 I HA 0.132 4.304 4.170 0.003 0.000 0.295 15 I C -0.445 175.714 176.117 0.070 0.000 1.098 15 I CA -0.042 61.298 61.300 0.065 0.000 1.277 15 I CB 0.586 38.656 38.000 0.117 0.000 1.434 15 I HN -0.188 nan 8.210 nan 0.000 0.498 16 V N 4.407 124.365 119.914 0.073 0.000 2.864 16 V HA 0.368 4.490 4.120 0.003 0.000 0.314 16 V C 0.231 176.372 176.094 0.079 0.000 1.073 16 V CA -0.673 61.674 62.300 0.078 0.000 0.956 16 V CB 2.351 34.225 31.823 0.084 0.000 1.023 16 V HN 0.559 nan 8.190 nan 0.000 0.435 17 T N 5.630 120.229 114.554 0.074 0.000 2.749 17 T HA 0.334 4.686 4.350 0.003 0.000 0.295 17 T C -2.396 172.350 174.700 0.076 0.000 0.936 17 T CA -0.621 61.522 62.100 0.071 0.000 1.060 17 T CB 0.948 69.855 68.868 0.064 0.000 0.904 17 T HN 0.529 nan 8.240 nan 0.000 0.500 18 P HA 0.347 nan 4.420 nan 0.000 0.280 18 P C -0.806 176.542 177.300 0.081 0.000 1.244 18 P CA -0.412 62.738 63.100 0.083 0.000 0.784 18 P CB 1.006 32.765 31.700 0.098 0.000 0.913 19 S N 0.985 116.728 115.700 0.071 0.000 2.656 19 S HA 0.846 5.318 4.470 0.003 0.000 0.273 19 S C -0.023 174.613 174.600 0.059 0.000 1.168 19 S CA -0.026 58.221 58.200 0.077 0.000 0.817 19 S CB 1.354 64.598 63.200 0.074 0.000 1.146 19 S HN 0.896 nan 8.310 nan 0.000 0.475 20 G N 0.378 109.227 108.800 0.081 0.000 2.627 20 G HA2 0.439 4.401 3.960 0.003 0.000 0.214 20 G HA3 0.439 4.401 3.960 0.003 0.000 0.214 20 G C 0.135 175.061 174.900 0.043 0.000 1.331 20 G CA -0.077 45.058 45.100 0.058 0.000 0.891 20 G HN 1.870 nan 8.290 nan 0.000 0.539 21 A N -1.290 121.457 122.820 -0.122 0.000 2.710 21 A HA 0.811 5.133 4.320 0.003 0.000 0.253 21 A C 2.295 179.237 177.584 -1.071 0.000 1.658 21 A CA 1.068 52.783 52.037 -0.536 0.000 0.851 21 A CB -0.461 18.149 19.000 -0.649 0.000 1.658 21 A HN 2.484 nan 8.150 nan 0.000 0.585 22 G N -1.203 106.437 108.800 -1.934 0.000 2.475 22 G HA2 -0.192 3.770 3.960 0.003 0.000 0.220 22 G HA3 -0.192 3.770 3.960 0.003 0.000 0.220 22 G C 1.155 175.759 174.900 -0.493 0.000 1.125 22 G CA 1.523 45.894 45.100 -1.214 0.000 0.755 22 G HN 0.775 nan 8.290 nan 0.000 0.565 23 E N -0.963 118.983 120.200 -0.423 0.000 2.099 23 E HA 0.015 4.367 4.350 0.003 0.000 0.191 23 E C 2.434 178.882 176.600 -0.253 0.000 0.962 23 E CA 0.446 56.712 56.400 -0.224 0.000 0.826 23 E CB -0.086 29.541 29.700 -0.123 0.000 0.788 23 E HN 0.334 nan 8.360 nan 0.000 0.461 24 Q N 1.454 121.052 119.800 -0.337 0.000 2.135 24 Q HA -0.207 4.136 4.340 0.003 0.000 0.204 24 Q C 1.769 177.691 176.000 -0.129 0.000 0.981 24 Q CA 1.774 57.405 55.803 -0.287 0.000 0.856 24 Q CB -0.165 28.447 28.738 -0.209 0.000 0.902 24 Q HN 0.080 nan 8.270 nan 0.000 0.425 25 N N -1.366 117.270 118.700 -0.107 0.000 2.166 25 N HA -0.139 4.603 4.740 0.003 0.000 0.186 25 N C 1.260 176.787 175.510 0.028 0.000 1.019 25 N CA 1.599 54.646 53.050 -0.004 0.000 0.856 25 N CB 0.011 38.522 38.487 0.040 0.000 0.993 25 N HN 0.237 nan 8.380 nan 0.000 0.426 26 M N 0.001 119.605 119.600 0.005 0.000 2.319 26 M HA -0.002 4.480 4.480 0.003 0.000 0.265 26 M C 1.510 177.895 176.300 0.141 0.000 1.068 26 M CA 0.567 55.917 55.300 0.083 0.000 1.118 26 M CB -0.655 32.008 32.600 0.105 0.000 1.395 26 M HN 0.208 nan 8.290 nan 0.000 0.435 27 I N -0.213 120.388 120.570 0.053 0.000 2.286 27 I HA -0.141 4.031 4.170 0.003 0.000 0.248 27 I C 2.458 178.628 176.117 0.088 0.000 1.115 27 I CA 1.495 62.824 61.300 0.049 0.000 1.392 27 I CB -1.972 35.987 38.000 -0.070 0.000 1.065 27 I HN 0.244 nan 8.210 nan 0.000 0.418 28 G N -0.249 108.593 108.800 0.070 0.000 2.430 28 G HA2 -0.175 3.787 3.960 0.003 0.000 0.216 28 G HA3 -0.175 3.787 3.960 0.003 0.000 0.216 28 G C 1.780 176.750 174.900 0.117 0.000 1.146 28 G CA 0.125 45.279 45.100 0.089 0.000 0.793 28 G HN 0.204 nan 8.290 nan 0.000 0.537 29 M N 0.658 120.336 119.600 0.130 0.000 2.175 29 M HA -0.066 4.416 4.480 0.003 0.000 0.264 29 M C 2.687 179.099 176.300 0.186 0.000 1.063 29 M CA 1.421 56.813 55.300 0.153 0.000 1.119 29 M CB -0.268 32.431 32.600 0.166 0.000 1.377 29 M HN 0.216 nan 8.290 nan 0.000 0.415 30 T N 1.454 116.143 114.554 0.226 0.000 2.570 30 T HA -0.144 4.209 4.350 0.003 0.000 0.266 30 T C -0.822 174.053 174.700 0.291 0.000 1.071 30 T CA 2.038 64.333 62.100 0.326 0.000 1.172 30 T CB -1.736 67.373 68.868 0.402 0.000 0.864 30 T HN 0.384 nan 8.240 nan 0.000 0.421 31 P HA -0.106 nan 4.420 nan 0.000 0.215 31 P C 1.468 178.816 177.300 0.079 0.000 1.153 31 P CA 1.554 64.733 63.100 0.132 0.000 0.853 31 P CB -0.386 31.369 31.700 0.093 0.000 0.788 32 T N 0.337 114.952 114.554 0.101 0.000 2.708 32 T HA -0.080 4.272 4.350 0.003 0.000 0.266 32 T C 2.075 176.849 174.700 0.123 0.000 1.037 32 T CA 1.338 63.497 62.100 0.099 0.000 1.146 32 T CB -1.086 67.846 68.868 0.107 0.000 0.865 32 T HN -0.118 nan 8.240 nan 0.000 0.435 33 V N 1.062 121.066 119.914 0.150 0.000 2.287 33 V HA -0.133 3.989 4.120 0.003 0.000 0.248 33 V C 2.377 178.559 176.094 0.146 0.000 1.053 33 V CA 1.407 63.803 62.300 0.161 0.000 1.027 33 V CB -0.504 31.440 31.823 0.202 0.000 0.646 33 V HN 0.346 nan 8.190 nan 0.000 0.447 34 I N 0.107 120.742 120.570 0.109 0.000 2.439 34 I HA -0.096 4.076 4.170 0.003 0.000 0.251 34 I C 2.348 178.492 176.117 0.045 0.000 1.139 34 I CA 1.433 62.750 61.300 0.028 0.000 1.438 34 I CB -0.576 37.392 38.000 -0.054 0.000 1.085 34 I HN 0.188 nan 8.210 nan 0.000 0.427 35 A N -0.454 122.348 122.820 -0.031 0.000 1.877 35 A HA -0.158 4.164 4.320 0.003 0.000 0.216 35 A C 2.381 179.988 177.584 0.040 0.000 1.186 35 A CA 2.131 54.090 52.037 -0.130 0.000 0.620 35 A CB -1.185 17.726 19.000 -0.148 0.000 0.822 35 A HN 0.252 nan 8.150 nan 0.000 0.443 36 V N -0.346 119.684 119.914 0.193 0.000 2.343 36 V HA -0.290 3.832 4.120 0.003 0.000 0.247 36 V C 2.469 178.733 176.094 0.282 0.000 1.051 36 V CA 2.539 65.066 62.300 0.378 0.000 1.036 36 V CB -1.091 30.934 31.823 0.338 0.000 0.654 36 V HN 0.853 nan 8.190 nan 0.000 0.451 37 H N -0.827 118.320 119.070 0.129 0.000 2.319 37 H HA -0.278 4.280 4.556 0.003 0.000 0.297 37 H C 2.124 177.508 175.328 0.094 0.000 1.097 37 H CA 2.591 58.695 56.048 0.094 0.000 1.285 37 H CB -0.325 29.463 29.762 0.043 0.000 1.368 37 H HN 0.492 nan 8.280 nan 0.000 0.495 38 Y N 0.253 120.532 120.300 -0.035 0.000 2.220 38 Y HA -0.081 4.471 4.550 0.003 0.000 0.291 38 Y C 2.200 177.984 175.900 -0.193 0.000 1.129 38 Y CA 1.425 59.461 58.100 -0.107 0.000 1.161 38 Y CB -0.221 38.179 38.460 -0.100 0.000 0.997 38 Y HN 0.217 nan 8.280 nan 0.000 0.522 39 L N -0.385 120.702 121.223 -0.227 0.000 2.141 39 L HA -0.183 4.159 4.340 0.003 0.000 0.209 39 L C 1.864 178.524 176.870 -0.350 0.000 1.094 39 L CA 1.248 55.762 54.840 -0.544 0.000 0.763 39 L CB -0.487 40.923 42.059 -1.081 0.000 0.908 39 L HN 0.160 nan 8.230 nan 0.000 0.437 40 D N -0.245 120.167 120.400 0.021 0.000 2.084 40 D HA -0.180 4.462 4.640 0.003 0.000 0.196 40 D C 2.201 178.455 176.300 -0.076 0.000 0.985 40 D CA 0.893 54.978 54.000 0.143 0.000 0.826 40 D CB -0.026 40.847 40.800 0.122 0.000 0.978 40 D HN 0.093 nan 8.370 nan 0.000 0.456 41 E N 0.062 120.127 120.200 -0.224 0.000 2.077 41 E HA -0.120 4.232 4.350 0.003 0.000 0.193 41 E C 1.843 178.281 176.600 -0.270 0.000 0.989 41 E CA 1.458 57.706 56.400 -0.254 0.000 0.800 41 E CB -0.262 29.246 29.700 -0.321 0.000 0.746 41 E HN 0.415 nan 8.360 nan 0.000 0.452 42 T N -1.841 112.467 114.554 -0.410 0.000 3.129 42 T HA 0.080 4.432 4.350 0.003 0.000 0.251 42 T C 0.190 174.743 174.700 -0.245 0.000 1.117 42 T CA 0.286 62.160 62.100 -0.377 0.000 1.034 42 T CB -0.252 68.260 68.868 -0.593 0.000 0.968 42 T HN 0.146 nan 8.240 nan 0.000 0.526 43 E N 1.021 121.112 120.200 -0.181 0.000 2.222 43 E HA -0.212 4.140 4.350 0.003 0.000 0.189 43 E C 0.196 176.738 176.600 -0.097 0.000 1.415 43 E CA 0.252 56.608 56.400 -0.073 0.000 0.689 43 E CB -1.210 28.466 29.700 -0.040 0.000 1.107 43 E HN 0.716 nan 8.360 nan 0.000 0.350 44 Q N -1.256 118.413 119.800 -0.218 0.000 2.179 44 Q HA 0.054 4.396 4.340 0.003 0.000 0.213 44 Q C 0.880 176.816 176.000 -0.107 0.000 0.833 44 Q CA -0.226 55.453 55.803 -0.207 0.000 0.990 44 Q CB 0.291 28.820 28.738 -0.348 0.000 1.132 44 Q HN 0.529 nan 8.270 nan 0.000 0.493 45 W N 1.562 122.913 121.300 0.086 0.000 2.418 45 W HA -0.084 4.578 4.660 0.003 0.000 0.292 45 W C 1.809 178.385 176.519 0.095 0.000 1.213 45 W CA 0.660 58.093 57.345 0.146 0.000 1.283 45 W CB 0.331 29.832 29.460 0.068 0.000 1.119 45 W HN 0.237 nan 8.180 nan 0.000 0.542 46 E N 0.736 121.096 120.200 0.266 0.000 2.012 46 E HA -0.194 4.158 4.350 0.003 0.000 0.197 46 E C 1.077 177.755 176.600 0.129 0.000 1.007 46 E CA 1.132 57.623 56.400 0.152 0.000 0.816 46 E CB -0.447 29.310 29.700 0.095 0.000 0.762 46 E HN 0.157 nan 8.360 nan 0.000 0.451 47 K N -0.011 120.456 120.400 0.111 0.000 3.225 47 K HA 0.011 4.334 4.320 0.003 0.000 0.282 47 K C -0.125 176.591 176.600 0.192 0.000 1.060 47 K CA 0.071 56.418 56.287 0.100 0.000 1.186 47 K CB 0.112 32.642 32.500 0.051 0.000 1.214 47 K HN 0.155 nan 8.250 nan 0.000 0.428 48 F N -1.110 118.850 119.950 0.017 0.000 2.531 48 F HA 0.150 4.679 4.527 0.003 0.000 0.410 48 F C -0.207 175.647 175.800 0.089 0.000 0.829 48 F CA 0.450 58.456 58.000 0.009 0.000 0.913 48 F CB 1.082 40.027 39.000 -0.092 0.000 1.106 48 F HN 0.023 nan 8.300 nan 0.000 0.594 49 G N 2.507 111.259 108.800 -0.081 0.000 2.329 49 G HA2 0.006 3.968 3.960 0.003 0.000 0.234 49 G HA3 0.006 3.968 3.960 0.003 0.000 0.234 49 G C 0.371 175.308 174.900 0.063 0.000 2.693 49 G CA -0.078 44.923 45.100 -0.165 0.000 1.036 49 G HN 0.416 nan 8.290 nan 0.000 0.602 50 L N -0.023 121.257 121.223 0.095 0.000 2.263 50 L HA -0.153 4.189 4.340 0.003 0.000 0.216 50 L C 2.631 179.414 176.870 -0.146 0.000 1.111 50 L CA 2.397 57.248 54.840 0.019 0.000 0.773 50 L CB 0.164 42.228 42.059 0.008 0.000 0.906 50 L HN 0.680 nan 8.230 nan 0.000 0.439 51 E N -0.800 119.334 120.200 -0.111 0.000 2.230 51 E HA -0.149 4.203 4.350 0.003 0.000 0.192 51 E C 1.780 178.290 176.600 -0.150 0.000 0.987 51 E CA 0.592 56.913 56.400 -0.132 0.000 0.841 51 E CB -0.256 29.390 29.700 -0.092 0.000 0.783 51 E HN 0.314 nan 8.360 nan 0.000 0.481 52 K N 0.710 121.033 120.400 -0.128 0.000 2.283 52 K HA -0.040 4.282 4.320 0.003 0.000 0.202 52 K C 2.157 178.675 176.600 -0.137 0.000 1.048 52 K CA 0.919 57.166 56.287 -0.067 0.000 0.948 52 K CB -0.076 32.420 32.500 -0.006 0.000 0.742 52 K HN 0.058 nan 8.250 nan 0.000 0.458 53 R N 1.232 121.422 120.500 -0.517 0.000 2.073 53 R HA -0.197 4.145 4.340 0.003 0.000 0.234 53 R C 2.326 178.383 176.300 -0.406 0.000 1.134 53 R CA 1.579 57.144 56.100 -0.891 0.000 0.952 53 R CB -0.036 29.310 30.300 -1.591 0.000 0.850 53 R HN 0.011 nan 8.270 nan 0.000 0.433 54 Q N -0.033 119.583 119.800 -0.307 0.000 2.124 54 Q HA -0.071 4.271 4.340 0.003 0.000 0.202 54 Q C 1.782 177.712 176.000 -0.117 0.000 0.977 54 Q CA 2.085 57.776 55.803 -0.186 0.000 0.850 54 Q CB -0.671 27.978 28.738 -0.148 0.000 0.901 54 Q HN 0.501 nan 8.270 nan 0.000 0.429 55 G N -0.284 108.458 108.800 -0.098 0.000 2.418 55 G HA2 -0.189 3.773 3.960 0.003 0.000 0.217 55 G HA3 -0.189 3.773 3.960 0.003 0.000 0.217 55 G C 1.467 176.359 174.900 -0.013 0.000 1.158 55 G CA 0.959 46.034 45.100 -0.041 0.000 0.771 55 G HN 0.517 nan 8.290 nan 0.000 0.545 56 A N 0.336 123.154 122.820 -0.004 0.000 1.902 56 A HA 0.077 4.399 4.320 0.003 0.000 0.217 56 A C 2.343 179.939 177.584 0.020 0.000 1.181 56 A CA 1.378 53.444 52.037 0.049 0.000 0.623 56 A CB -0.417 18.660 19.000 0.128 0.000 0.818 56 A HN 0.290 nan 8.150 nan 0.000 0.443 57 L N -0.300 120.903 121.223 -0.033 0.000 2.079 57 L HA -0.155 4.188 4.340 0.003 0.000 0.210 57 L C 2.357 179.214 176.870 -0.022 0.000 1.081 57 L CA 2.247 57.064 54.840 -0.039 0.000 0.752 57 L CB -0.949 41.059 42.059 -0.085 0.000 0.896 57 L HN 0.462 nan 8.230 nan 0.000 0.433 58 E N -0.643 119.544 120.200 -0.021 0.000 2.077 58 E HA -0.176 4.176 4.350 0.003 0.000 0.193 58 E C 2.266 178.878 176.600 0.020 0.000 0.989 58 E CA 1.083 57.480 56.400 -0.005 0.000 0.800 58 E CB -0.207 29.488 29.700 -0.008 0.000 0.746 58 E HN 0.414 nan 8.360 nan 0.000 0.452 59 L N -0.112 121.129 121.223 0.031 0.000 2.141 59 L HA -0.090 4.252 4.340 0.003 0.000 0.209 59 L C 2.230 179.139 176.870 0.065 0.000 1.094 59 L CA 0.688 55.559 54.840 0.052 0.000 0.763 59 L CB -0.271 41.825 42.059 0.061 0.000 0.908 59 L HN 0.202 nan 8.230 nan 0.000 0.437 60 I N -0.303 120.301 120.570 0.056 0.000 2.286 60 I HA -0.247 3.925 4.170 0.003 0.000 0.245 60 I C 2.401 178.555 176.117 0.062 0.000 1.104 60 I CA 1.198 62.537 61.300 0.064 0.000 1.397 60 I CB -0.191 37.835 38.000 0.043 0.000 1.072 60 I HN 0.175 nan 8.210 nan 0.000 0.417 61 K N 0.930 121.351 120.400 0.035 0.000 2.097 61 K HA -0.220 4.102 4.320 0.003 0.000 0.206 61 K C 2.158 178.823 176.600 0.108 0.000 1.049 61 K CA 1.290 57.607 56.287 0.050 0.000 0.933 61 K CB -0.122 32.388 32.500 0.016 0.000 0.717 61 K HN 0.165 nan 8.250 nan 0.000 0.442 62 K N 0.399 120.848 120.400 0.081 0.000 2.057 62 K HA -0.133 4.189 4.320 0.003 0.000 0.207 62 K C 2.163 178.827 176.600 0.105 0.000 1.049 62 K CA 1.631 57.967 56.287 0.083 0.000 0.931 62 K CB -0.244 32.297 32.500 0.067 0.000 0.714 62 K HN 0.248 nan 8.250 nan 0.000 0.440 63 G N 0.000 108.874 108.800 0.122 0.000 2.402 63 G HA2 -0.300 3.662 3.960 0.003 0.000 0.216 63 G HA3 -0.300 3.662 3.960 0.003 0.000 0.216 63 G C 1.380 176.389 174.900 0.180 0.000 1.162 63 G CA 0.889 46.078 45.100 0.148 0.000 0.777 63 G HN 0.437 nan 8.290 nan 0.000 0.539 64 Y N 2.028 122.346 120.300 0.029 0.000 2.097 64 Y HA -0.180 4.372 4.550 0.004 0.000 0.282 64 Y C 3.071 178.993 175.900 0.038 0.000 1.152 64 Y CA 2.379 60.449 58.100 -0.051 0.000 1.136 64 Y CB -0.618 37.690 38.460 -0.252 0.000 0.975 64 Y HN 0.190 nan 8.280 nan 0.000 0.498 65 T N 0.603 115.150 114.554 -0.013 0.000 2.684 65 T HA -0.246 4.106 4.350 0.003 0.000 0.267 65 T C 1.753 176.419 174.700 -0.058 0.000 1.036 65 T CA 1.922 63.972 62.100 -0.083 0.000 1.148 65 T CB -0.319 68.568 68.868 0.033 0.000 0.863 65 T HN 0.472 nan 8.240 nan 0.000 0.436 66 Q N 0.302 120.122 119.800 0.032 0.000 2.124 66 Q HA -0.165 4.178 4.340 0.003 0.000 0.202 66 Q C 2.482 178.583 176.000 0.169 0.000 0.977 66 Q CA 1.236 57.091 55.803 0.087 0.000 0.850 66 Q CB -0.175 28.646 28.738 0.138 0.000 0.901 66 Q HN 0.349 nan 8.270 nan 0.000 0.429 67 Q N 0.805 120.713 119.800 0.179 0.000 2.167 67 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 67 Q C 1.717 177.912 176.000 0.325 0.000 0.970 67 Q CA 1.130 57.111 55.803 0.297 0.000 0.855 67 Q CB -0.095 28.782 28.738 0.231 0.000 0.911 67 Q HN 0.395 nan 8.270 nan 0.000 0.438 68 L N -0.427 120.846 121.223 0.084 0.000 2.265 68 L HA -0.094 4.248 4.340 0.003 0.000 0.215 68 L C 2.040 178.893 176.870 -0.028 0.000 1.117 68 L CA 0.817 55.684 54.840 0.045 0.000 0.782 68 L CB -0.675 41.296 42.059 -0.147 0.000 0.914 68 L HN 0.236 nan 8.230 nan 0.000 0.441 69 A N -0.749 121.982 122.820 -0.148 0.000 2.216 69 A HA -0.083 4.239 4.320 0.003 0.000 0.214 69 A C 1.433 178.665 177.584 -0.587 0.000 1.160 69 A CA 1.002 52.797 52.037 -0.403 0.000 0.725 69 A CB -0.435 18.219 19.000 -0.577 0.000 0.784 69 A HN 0.397 nan 8.150 nan 0.000 0.472 70 F N -0.877 119.111 119.950 0.063 0.000 2.661 70 F HA 0.302 4.831 4.527 0.003 0.000 0.306 70 F C 0.903 176.634 175.800 -0.115 0.000 1.094 70 F CA -0.495 57.534 58.000 0.048 0.000 1.254 70 F CB 0.240 39.315 39.000 0.125 0.000 1.040 70 F HN 0.018 nan 8.300 nan 0.000 0.562 71 R N 2.191 122.594 120.500 -0.160 0.000 2.316 71 R HA 0.180 4.522 4.340 0.003 0.000 0.314 71 R C -0.015 176.018 176.300 -0.446 0.000 1.069 71 R CA -0.009 55.652 56.100 -0.731 0.000 0.959 71 R CB 0.454 30.485 30.300 -0.448 0.000 0.987 71 R HN 0.303 nan 8.270 nan 0.000 0.446 72 Q N 4.598 124.094 119.800 -0.506 0.000 2.317 72 Q HA 0.147 4.489 4.340 0.003 0.000 0.229 72 Q C -1.692 174.149 176.000 -0.266 0.000 0.984 72 Q CA -1.905 53.716 55.803 -0.303 0.000 0.911 72 Q CB 0.880 29.447 28.738 -0.286 0.000 1.217 72 Q HN 0.479 nan 8.270 nan 0.000 0.501 73 P HA -0.222 nan 4.420 nan 0.000 0.218 73 P C 1.008 178.239 177.300 -0.114 0.000 1.146 73 P CA 1.615 64.647 63.100 -0.113 0.000 0.820 73 P CB 0.148 31.809 31.700 -0.066 0.000 0.778 74 S N -3.307 112.296 115.700 -0.163 0.000 2.561 74 S HA 0.069 4.541 4.470 0.003 0.000 0.225 74 S C 1.141 175.611 174.600 -0.217 0.000 0.977 74 S CA 0.676 58.793 58.200 -0.138 0.000 0.926 74 S CB -0.656 62.442 63.200 -0.170 0.000 0.769 74 S HN 0.024 nan 8.310 nan 0.000 0.533 75 S N -0.652 114.857 115.700 -0.318 0.000 2.541 75 S HA -0.099 4.373 4.470 0.003 0.000 0.262 75 S C 0.430 174.701 174.600 -0.547 0.000 1.321 75 S CA 0.455 58.465 58.200 -0.317 0.000 1.243 75 S CB -2.043 61.111 63.200 -0.076 0.000 1.531 75 S HN 1.242 nan 8.310 nan 0.000 0.656 76 A N 0.131 122.440 122.820 -0.852 0.000 2.257 76 A HA 0.800 5.122 4.320 0.003 0.000 0.289 76 A C -0.300 176.771 177.584 -0.854 0.000 1.095 76 A CA 0.028 51.450 52.037 -1.025 0.000 0.836 76 A CB 0.332 18.156 19.000 -1.961 0.000 1.111 76 A HN 0.302 nan 8.150 nan 0.000 0.497 77 F N -1.128 118.610 119.950 -0.353 0.000 2.577 77 F HA 0.727 5.256 4.527 0.003 0.000 0.318 77 F C 0.510 176.239 175.800 -0.118 0.000 1.065 77 F CA 0.185 58.084 58.000 -0.168 0.000 0.929 77 F CB 2.404 41.328 39.000 -0.127 0.000 1.237 77 F HN 0.824 nan 8.300 nan 0.000 0.468 78 A N 0.441 123.327 122.820 0.110 0.000 2.602 78 A HA 0.734 5.056 4.320 0.003 0.000 0.290 78 A C 0.220 177.747 177.584 -0.095 0.000 1.114 78 A CA -0.159 51.900 52.037 0.038 0.000 0.683 78 A CB 0.669 19.699 19.000 0.050 0.000 1.281 78 A HN 0.989 nan 8.150 nan 0.000 0.416 79 A N -0.385 122.292 122.820 -0.239 0.000 1.978 79 A HA 0.344 4.666 4.320 0.003 0.000 0.220 79 A C 0.266 177.215 177.584 -1.059 0.000 1.170 79 A CA 1.593 53.202 52.037 -0.712 0.000 0.636 79 A CB -0.496 18.066 19.000 -0.730 0.000 0.810 79 A HN 0.829 nan 8.150 nan 0.000 0.448 80 F N -2.623 117.369 119.950 0.071 0.000 2.576 80 F HA 0.401 4.930 4.527 0.003 0.000 0.313 80 F C 1.112 177.044 175.800 0.220 0.000 1.078 80 F CA -0.637 57.500 58.000 0.229 0.000 0.921 80 F CB 1.675 40.762 39.000 0.145 0.000 1.232 80 F HN -0.086 nan 8.300 nan 0.000 0.459 81 V N -0.701 119.456 119.914 0.406 0.000 2.688 81 V HA -0.159 3.963 4.120 0.003 0.000 0.256 81 V C 1.356 177.523 176.094 0.123 0.000 1.084 81 V CA 1.554 63.967 62.300 0.189 0.000 1.103 81 V CB -0.636 31.238 31.823 0.085 0.000 0.688 81 V HN 0.685 nan 8.190 nan 0.000 0.480 82 K N 0.455 120.950 120.400 0.158 0.000 2.358 82 K HA 0.271 4.593 4.320 0.003 0.000 0.197 82 K C 0.948 177.616 176.600 0.113 0.000 1.025 82 K CA -0.063 56.285 56.287 0.101 0.000 1.104 82 K CB 0.115 32.660 32.500 0.074 0.000 0.855 82 K HN 0.591 nan 8.250 nan 0.000 0.531 83 R N 1.053 121.655 120.500 0.169 0.000 2.441 83 R HA 0.317 4.659 4.340 0.003 0.000 0.284 83 R C -0.484 175.882 176.300 0.109 0.000 1.070 83 R CA -0.117 56.079 56.100 0.161 0.000 1.047 83 R CB 0.726 31.171 30.300 0.241 0.000 1.016 83 R HN -0.005 nan 8.270 nan 0.000 0.477 84 A N 6.333 129.214 122.820 0.101 0.000 2.546 84 A HA 0.165 4.488 4.320 0.003 0.000 0.243 84 A C -1.968 175.679 177.584 0.104 0.000 1.063 84 A CA -0.980 51.118 52.037 0.101 0.000 0.757 84 A CB -0.297 18.768 19.000 0.108 0.000 0.991 84 A HN 0.614 nan 8.150 nan 0.000 0.503 85 P HA 0.039 nan 4.420 nan 0.000 0.265 85 P C -0.160 177.256 177.300 0.193 0.000 1.193 85 P CA 0.179 63.303 63.100 0.039 0.000 0.765 85 P CB 0.834 32.422 31.700 -0.186 0.000 0.823 86 S N 1.832 117.635 115.700 0.172 0.000 2.475 86 S HA 0.222 4.694 4.470 0.003 0.000 0.281 86 S C 1.368 176.190 174.600 0.370 0.000 1.198 86 S CA -0.361 57.993 58.200 0.257 0.000 1.063 86 S CB 0.086 63.420 63.200 0.224 0.000 0.972 86 S HN 0.399 nan 8.310 nan 0.000 0.486 87 T N 4.539 119.337 114.554 0.407 0.000 2.701 87 T HA -0.099 4.253 4.350 0.003 0.000 0.263 87 T C 1.215 176.107 174.700 0.320 0.000 1.040 87 T CA 1.505 63.850 62.100 0.410 0.000 1.147 87 T CB -0.495 68.542 68.868 0.282 0.000 0.865 87 T HN 0.872 nan 8.240 nan 0.000 0.426 88 W N 1.510 122.893 121.300 0.138 0.000 2.333 88 W HA -0.110 4.552 4.660 0.003 0.000 0.316 88 W C 2.008 178.615 176.519 0.148 0.000 1.215 88 W CA 0.806 58.198 57.345 0.078 0.000 1.278 88 W CB -0.657 28.735 29.460 -0.113 0.000 1.154 88 W HN 0.138 nan 8.180 nan 0.000 0.486 89 L N 0.545 121.984 121.223 0.360 0.000 2.046 89 L HA -0.182 4.160 4.340 0.003 0.000 0.208 89 L C 2.329 179.186 176.870 -0.022 0.000 1.077 89 L CA 2.746 57.692 54.840 0.176 0.000 0.747 89 L CB -1.297 40.911 42.059 0.248 0.000 0.896 89 L HN -0.055 nan 8.230 nan 0.000 0.432 90 T N -0.298 114.310 114.554 0.089 0.000 2.746 90 T HA -0.142 4.210 4.350 0.003 0.000 0.267 90 T C 1.886 176.555 174.700 -0.051 0.000 1.039 90 T CA 1.282 63.439 62.100 0.096 0.000 1.142 90 T CB -0.490 68.526 68.868 0.247 0.000 0.866 90 T HN 0.520 nan 8.240 nan 0.000 0.444 91 A N 0.292 123.081 122.820 -0.052 0.000 1.930 91 A HA -0.060 4.262 4.320 0.003 0.000 0.217 91 A C 2.092 179.489 177.584 -0.311 0.000 1.175 91 A CA 1.224 53.161 52.037 -0.167 0.000 0.627 91 A CB -0.861 18.082 19.000 -0.094 0.000 0.815 91 A HN 0.548 nan 8.150 nan 0.000 0.443 92 Y N 0.459 120.451 120.300 -0.512 0.000 2.263 92 Y HA -0.107 4.445 4.550 0.003 0.000 0.292 92 Y C 2.343 177.905 175.900 -0.563 0.000 1.130 92 Y CA 1.461 59.192 58.100 -0.615 0.000 1.179 92 Y CB -0.297 37.571 38.460 -0.987 0.000 0.998 92 Y HN 0.066 nan 8.280 nan 0.000 0.532 93 V N -1.105 118.416 119.914 -0.655 0.000 2.407 93 V HA -0.284 3.838 4.120 0.003 0.000 0.248 93 V C 2.330 177.879 176.094 -0.909 0.000 1.055 93 V CA 1.665 63.362 62.300 -1.006 0.000 1.049 93 V CB -0.809 30.244 31.823 -1.284 0.000 0.662 93 V HN 0.288 nan 8.190 nan 0.000 0.455 94 V N -0.155 119.431 119.914 -0.546 0.000 2.358 94 V HA -0.264 3.858 4.120 0.003 0.000 0.246 94 V C 2.421 178.341 176.094 -0.291 0.000 1.047 94 V CA 2.262 64.375 62.300 -0.311 0.000 1.035 94 V CB -0.606 31.098 31.823 -0.199 0.000 0.658 94 V HN 0.553 nan 8.190 nan 0.000 0.452 95 K N 0.007 120.148 120.400 -0.432 0.000 2.002 95 K HA -0.169 4.153 4.320 0.003 0.000 0.209 95 K C 2.078 178.471 176.600 -0.345 0.000 1.048 95 K CA 1.893 57.932 56.287 -0.412 0.000 0.930 95 K CB -0.196 31.946 32.500 -0.597 0.000 0.714 95 K HN 0.328 nan 8.250 nan 0.000 0.438 96 V N 0.993 120.556 119.914 -0.586 0.000 2.270 96 V HA -0.214 3.908 4.120 0.003 0.000 0.245 96 V C 2.267 178.424 176.094 0.106 0.000 1.043 96 V CA 1.552 63.679 62.300 -0.289 0.000 1.014 96 V CB -0.615 30.918 31.823 -0.484 0.000 0.645 96 V HN 0.236 nan 8.190 nan 0.000 0.447 97 F N 1.013 120.863 119.950 -0.166 0.000 2.202 97 F HA -0.136 4.393 4.527 0.003 0.000 0.301 97 F C 2.696 178.465 175.800 -0.051 0.000 1.082 97 F CA 1.312 59.270 58.000 -0.071 0.000 1.313 97 F CB -1.334 37.642 39.000 -0.040 0.000 1.024 97 F HN 0.105 nan 8.300 nan 0.000 0.495 98 S N -0.043 115.735 115.700 0.129 0.000 2.383 98 S HA -0.142 4.330 4.470 0.003 0.000 0.227 98 S C 2.056 176.696 174.600 0.066 0.000 1.026 98 S CA 0.712 58.953 58.200 0.069 0.000 0.981 98 S CB -0.441 62.772 63.200 0.022 0.000 0.818 98 S HN 0.224 nan 8.310 nan 0.000 0.472 99 L N 1.214 122.488 121.223 0.085 0.000 2.179 99 L HA 0.233 4.575 4.340 0.003 0.000 0.208 99 L C 2.119 179.033 176.870 0.073 0.000 1.096 99 L CA 1.057 55.928 54.840 0.051 0.000 0.779 99 L CB -0.644 41.419 42.059 0.007 0.000 0.922 99 L HN 0.262 nan 8.230 nan 0.000 0.443 100 A N -1.210 121.658 122.820 0.080 0.000 2.235 100 A HA 0.025 4.347 4.320 0.003 0.000 0.208 100 A C 2.080 179.644 177.584 -0.033 0.000 1.172 100 A CA 0.894 52.952 52.037 0.034 0.000 0.786 100 A CB -0.911 18.097 19.000 0.013 0.000 0.804 100 A HN 0.355 nan 8.150 nan 0.000 0.479 101 V N -2.058 117.849 119.914 -0.013 0.000 2.720 101 V HA -0.196 3.926 4.120 0.003 0.000 0.256 101 V C 1.306 177.383 176.094 -0.030 0.000 1.082 101 V CA 2.321 64.596 62.300 -0.042 0.000 1.101 101 V CB -1.115 30.702 31.823 -0.010 0.000 0.693 101 V HN 0.484 nan 8.190 nan 0.000 0.479 102 N N 0.190 118.896 118.700 0.011 0.000 2.398 102 N HA 0.288 5.030 4.740 0.003 0.000 0.188 102 N C 1.305 176.815 175.510 0.001 0.000 1.122 102 N CA 0.775 53.836 53.050 0.018 0.000 0.866 102 N CB 0.159 38.684 38.487 0.063 0.000 0.970 102 N HN 0.509 nan 8.380 nan 0.000 0.462 103 L N -0.609 120.604 121.223 -0.015 0.000 2.547 103 L HA 0.412 4.754 4.340 0.003 0.000 0.218 103 L C 0.543 177.367 176.870 -0.076 0.000 1.048 103 L CA 0.144 54.966 54.840 -0.030 0.000 0.859 103 L CB 0.080 42.142 42.059 0.005 0.000 1.128 103 L HN 0.084 nan 8.230 nan 0.000 0.483 104 I N -3.509 116.988 120.570 -0.122 0.000 3.264 104 I HA 0.772 4.944 4.170 0.003 0.000 0.315 104 I C -0.492 175.483 176.117 -0.236 0.000 1.154 104 I CA -1.239 59.956 61.300 -0.175 0.000 0.962 104 I CB 1.844 39.714 38.000 -0.216 0.000 1.265 104 I HN -0.197 nan 8.210 nan 0.000 0.463 105 A N 3.576 126.245 122.820 -0.252 0.000 2.454 105 A HA 0.632 4.954 4.320 0.003 0.000 0.260 105 A C -0.398 176.891 177.584 -0.491 0.000 1.106 105 A CA 0.023 51.903 52.037 -0.262 0.000 0.780 105 A CB -0.100 18.795 19.000 -0.175 0.000 1.044 105 A HN 0.507 nan 8.150 nan 0.000 0.498 106 I N 2.948 123.275 120.570 -0.405 0.000 2.478 106 I HA 0.181 4.353 4.170 0.003 0.000 0.287 106 I C -0.420 175.601 176.117 -0.160 0.000 1.042 106 I CA -0.620 60.373 61.300 -0.511 0.000 1.067 106 I CB 1.676 39.441 38.000 -0.391 0.000 1.233 106 I HN 0.664 nan 8.210 nan 0.000 0.431 107 D N 4.149 124.553 120.400 0.007 0.000 2.382 107 D HA 0.069 4.712 4.640 0.003 0.000 0.259 107 D C 1.040 177.404 176.300 0.108 0.000 1.224 107 D CA 0.478 54.534 54.000 0.093 0.000 0.894 107 D CB 1.204 42.107 40.800 0.172 0.000 1.127 107 D HN 0.428 nan 8.370 nan 0.000 0.487 108 S N 3.231 118.971 115.700 0.066 0.000 2.400 108 S HA -0.214 4.258 4.470 0.003 0.000 0.232 108 S C 1.721 176.377 174.600 0.094 0.000 1.025 108 S CA 1.101 59.344 58.200 0.071 0.000 0.993 108 S CB 0.029 63.256 63.200 0.045 0.000 0.808 108 S HN 0.617 nan 8.310 nan 0.000 0.478 109 Q N 0.034 119.889 119.800 0.091 0.000 2.297 109 Q HA 0.008 4.351 4.340 0.003 0.000 0.204 109 Q C 2.087 178.160 176.000 0.121 0.000 0.962 109 Q CA 0.749 56.606 55.803 0.091 0.000 0.879 109 Q CB -0.082 28.697 28.738 0.069 0.000 0.947 109 Q HN 0.359 nan 8.270 nan 0.000 0.462 110 V N 0.388 120.404 119.914 0.170 0.000 2.323 110 V HA -0.211 3.911 4.120 0.003 0.000 0.244 110 V C 1.974 178.229 176.094 0.268 0.000 1.041 110 V CA 1.160 63.601 62.300 0.236 0.000 1.025 110 V CB -0.307 31.721 31.823 0.341 0.000 0.656 110 V HN 0.308 nan 8.190 nan 0.000 0.451 111 L N 0.075 121.452 121.223 0.258 0.000 2.005 111 L HA -0.143 4.199 4.340 0.003 0.000 0.207 111 L C 2.354 179.311 176.870 0.145 0.000 1.072 111 L CA 2.262 57.232 54.840 0.216 0.000 0.744 111 L CB -0.821 41.352 42.059 0.191 0.000 0.895 111 L HN 0.392 nan 8.230 nan 0.000 0.433 112 c N -0.322 118.350 118.600 0.120 0.000 2.446 112 c HA 0.101 4.673 4.570 0.003 0.000 0.279 112 c C 2.707 176.864 174.090 0.111 0.000 1.366 112 c CA 0.188 56.575 56.329 0.096 0.000 1.763 112 c CB -1.914 40.641 42.510 0.075 0.000 1.929 112 c HN 0.725 nan 8.230 nan 0.000 0.509 113 G N 0.863 109.735 108.800 0.121 0.000 2.402 113 G HA2 0.005 3.967 3.960 0.003 0.000 0.216 113 G HA3 0.005 3.967 3.960 0.003 0.000 0.216 113 G C 1.869 176.867 174.900 0.162 0.000 1.162 113 G CA 0.953 46.124 45.100 0.119 0.000 0.777 113 G HN 0.583 nan 8.290 nan 0.000 0.539 114 A N 0.100 123.026 122.820 0.177 0.000 1.930 114 A HA 0.117 4.439 4.320 0.003 0.000 0.217 114 A C 2.586 180.319 177.584 0.249 0.000 1.175 114 A CA 1.708 53.881 52.037 0.225 0.000 0.627 114 A CB -0.534 18.608 19.000 0.238 0.000 0.815 114 A HN 0.238 nan 8.150 nan 0.000 0.443 115 V N -0.051 119.959 119.914 0.160 0.000 2.307 115 V HA -0.247 3.875 4.120 0.003 0.000 0.245 115 V C 2.519 178.699 176.094 0.143 0.000 1.045 115 V CA 2.414 64.784 62.300 0.116 0.000 1.024 115 V CB -0.622 31.242 31.823 0.068 0.000 0.651 115 V HN 0.636 nan 8.190 nan 0.000 0.449 116 K N -0.799 119.691 120.400 0.149 0.000 2.032 116 K HA -0.280 4.042 4.320 0.003 0.000 0.209 116 K C 1.901 178.604 176.600 0.171 0.000 1.048 116 K CA 2.301 58.669 56.287 0.136 0.000 0.927 116 K CB -0.460 32.115 32.500 0.126 0.000 0.712 116 K HN 0.562 nan 8.250 nan 0.000 0.441 117 W N 0.964 122.293 121.300 0.049 0.000 2.338 117 W HA -0.178 4.484 4.660 0.004 0.000 0.304 117 W C 1.342 177.910 176.519 0.080 0.000 1.212 117 W CA 1.553 58.929 57.345 0.052 0.000 1.264 117 W CB -0.263 29.221 29.460 0.040 0.000 1.142 117 W HN 0.058 nan 8.180 nan 0.000 0.512 118 L N 0.102 121.414 121.223 0.148 0.000 2.042 118 L HA -0.299 4.043 4.340 0.003 0.000 0.210 118 L C 2.397 179.305 176.870 0.062 0.000 1.076 118 L CA 1.070 55.903 54.840 -0.013 0.000 0.749 118 L CB -0.973 41.141 42.059 0.090 0.000 0.893 118 L HN 0.015 nan 8.230 nan 0.000 0.432 119 I N -0.462 120.170 120.570 0.103 0.000 2.090 119 I HA -0.268 3.904 4.170 0.003 0.000 0.236 119 I C 2.482 178.567 176.117 -0.052 0.000 1.064 119 I CA 1.596 62.949 61.300 0.088 0.000 1.324 119 I CB -1.173 36.869 38.000 0.070 0.000 1.044 119 I HN 0.177 nan 8.210 nan 0.000 0.399 120 L N 0.386 121.564 121.223 -0.075 0.000 2.046 120 L HA -0.167 4.175 4.340 0.003 0.000 0.208 120 L C 2.437 179.193 176.870 -0.190 0.000 1.077 120 L CA 1.708 56.485 54.840 -0.105 0.000 0.747 120 L CB -0.740 41.288 42.059 -0.051 0.000 0.896 120 L HN 0.276 nan 8.230 nan 0.000 0.432 121 E N -1.036 118.946 120.200 -0.364 0.000 2.251 121 E HA 0.046 4.398 4.350 0.003 0.000 0.194 121 E C 1.621 177.971 176.600 -0.416 0.000 0.964 121 E CA 0.388 56.516 56.400 -0.453 0.000 0.868 121 E CB 0.216 29.435 29.700 -0.802 0.000 0.828 121 E HN 0.306 nan 8.360 nan 0.000 0.481 122 K N 0.595 120.744 120.400 -0.418 0.000 2.373 122 K HA 0.148 4.470 4.320 0.003 0.000 0.200 122 K C 0.587 177.101 176.600 -0.144 0.000 1.054 122 K CA -0.018 56.133 56.287 -0.227 0.000 1.065 122 K CB 0.990 33.371 32.500 -0.197 0.000 0.886 122 K HN 0.085 nan 8.250 nan 0.000 0.546 123 Q N 1.802 121.440 119.800 -0.269 0.000 2.278 123 Q HA 0.151 4.493 4.340 0.003 0.000 0.257 123 Q C -0.624 175.140 176.000 -0.393 0.000 0.928 123 Q CA -0.375 55.069 55.803 -0.597 0.000 0.932 123 Q CB 0.952 29.202 28.738 -0.813 0.000 1.221 123 Q HN -0.126 nan 8.270 nan 0.000 0.434 124 K N 4.013 124.177 120.400 -0.395 0.000 2.107 124 K HA 0.169 4.491 4.320 0.003 0.000 0.251 124 K C -1.944 174.507 176.600 -0.249 0.000 1.012 124 K CA -1.705 54.419 56.287 -0.273 0.000 0.920 124 K CB 0.548 32.894 32.500 -0.257 0.000 1.033 124 K HN 0.470 nan 8.250 nan 0.000 0.478 125 P HA -0.179 nan 4.420 nan 0.000 0.219 125 P C 0.509 177.735 177.300 -0.124 0.000 1.146 125 P CA 1.305 64.326 63.100 -0.130 0.000 0.808 125 P CB 0.101 31.746 31.700 -0.091 0.000 0.779 126 D N -1.863 118.451 120.400 -0.143 0.000 2.349 126 D HA 0.030 4.672 4.640 0.003 0.000 0.224 126 D C 1.467 177.681 176.300 -0.144 0.000 1.029 126 D CA 0.836 54.774 54.000 -0.103 0.000 0.879 126 D CB -0.681 40.070 40.800 -0.080 0.000 0.906 126 D HN 0.238 nan 8.370 nan 0.000 0.528 127 G N -0.344 108.305 108.800 -0.251 0.000 2.234 127 G HA2 -0.271 3.691 3.960 0.003 0.000 0.235 127 G HA3 -0.271 3.691 3.960 0.003 0.000 0.235 127 G C 0.286 174.883 174.900 -0.505 0.000 0.997 127 G CA 0.094 45.018 45.100 -0.293 0.000 0.623 127 G HN 0.373 nan 8.290 nan 0.000 0.514 128 V N 1.388 120.898 119.914 -0.674 0.000 2.843 128 V HA 0.487 4.609 4.120 0.003 0.000 0.305 128 V C 0.466 176.227 176.094 -0.555 0.000 1.065 128 V CA 0.332 62.198 62.300 -0.722 0.000 1.116 128 V CB 0.800 32.116 31.823 -0.845 0.000 0.968 128 V HN 0.209 nan 8.190 nan 0.000 0.487 129 F N 2.459 122.307 119.950 -0.170 0.000 2.436 129 F HA 0.516 5.045 4.527 0.004 0.000 0.340 129 F C 0.450 176.213 175.800 -0.062 0.000 1.113 129 F CA -0.304 57.642 58.000 -0.090 0.000 1.022 129 F CB 1.519 40.508 39.000 -0.019 0.000 1.128 129 F HN 0.444 nan 8.300 nan 0.000 0.466 130 Q N 1.403 121.268 119.800 0.108 0.000 2.306 130 Q HA 0.403 4.745 4.340 0.003 0.000 0.265 130 Q C -1.131 174.933 176.000 0.107 0.000 1.022 130 Q CA -1.188 54.657 55.803 0.069 0.000 0.853 130 Q CB 2.603 31.340 28.738 -0.003 0.000 1.327 130 Q HN 0.439 nan 8.270 nan 0.000 0.449 131 E N 1.396 121.659 120.200 0.105 0.000 2.092 131 E HA 0.114 4.466 4.350 0.003 0.000 0.271 131 E C -0.752 175.906 176.600 0.096 0.000 0.919 131 E CA -0.097 56.379 56.400 0.128 0.000 0.760 131 E CB 0.668 30.444 29.700 0.128 0.000 1.106 131 E HN 0.439 nan 8.360 nan 0.000 0.408 132 D N 3.305 123.773 120.400 0.113 0.000 2.360 132 D HA 0.172 4.814 4.640 0.003 0.000 0.210 132 D C -0.320 176.039 176.300 0.099 0.000 1.047 132 D CA 0.292 54.347 54.000 0.092 0.000 0.854 132 D CB 0.756 41.611 40.800 0.092 0.000 0.936 132 D HN 0.357 nan 8.370 nan 0.000 0.514 133 A N 1.738 124.631 122.820 0.122 0.000 3.156 133 A HA 0.462 4.784 4.320 0.003 0.000 0.311 133 A C -2.737 174.907 177.584 0.099 0.000 1.129 133 A CA -1.095 51.007 52.037 0.108 0.000 0.809 133 A CB 0.731 19.808 19.000 0.129 0.000 1.257 133 A HN -0.209 nan 8.150 nan 0.000 0.491 134 P HA 0.140 nan 4.420 nan 0.000 0.266 134 P C 0.651 177.960 177.300 0.015 0.000 1.186 134 P CA 0.221 63.334 63.100 0.020 0.000 0.767 134 P CB 0.586 32.274 31.700 -0.020 0.000 0.820 135 V N 1.518 121.422 119.914 -0.016 0.000 3.051 135 V HA 0.093 4.215 4.120 0.003 0.000 0.306 135 V C 1.509 177.575 176.094 -0.047 0.000 1.083 135 V CA 0.043 62.337 62.300 -0.010 0.000 1.104 135 V CB -0.154 31.652 31.823 -0.030 0.000 1.027 135 V HN 0.445 nan 8.190 nan 0.000 0.483 136 I N 0.635 121.192 120.570 -0.021 0.000 2.252 136 I HA -0.103 4.069 4.170 0.003 0.000 0.245 136 I C 1.458 177.464 176.117 -0.184 0.000 1.102 136 I CA 1.176 62.428 61.300 -0.079 0.000 1.385 136 I CB -0.429 37.535 38.000 -0.061 0.000 1.064 136 I HN 0.712 nan 8.210 nan 0.000 0.414 137 H N 3.187 122.194 119.070 -0.105 0.000 2.998 137 H HA 0.080 4.638 4.556 0.003 0.000 0.241 137 H C 0.860 176.045 175.328 -0.238 0.000 1.852 137 H CA -0.068 55.896 56.048 -0.140 0.000 1.419 137 H CB 0.330 30.008 29.762 -0.140 0.000 1.793 137 H HN 0.366 nan 8.280 nan 0.000 0.553 138 Q N 1.088 120.788 119.800 -0.167 0.000 2.368 138 Q HA -0.145 4.197 4.340 0.003 0.000 0.210 138 Q C 1.866 177.718 176.000 -0.246 0.000 0.982 138 Q CA 0.833 56.497 55.803 -0.232 0.000 0.884 138 Q CB 0.206 28.846 28.738 -0.163 0.000 0.933 138 Q HN 0.739 nan 8.270 nan 0.000 0.460 139 E N 0.177 120.254 120.200 -0.204 0.000 2.435 139 E HA -0.136 4.216 4.350 0.003 0.000 0.195 139 E C 1.656 178.088 176.600 -0.280 0.000 1.029 139 E CA 0.498 56.751 56.400 -0.246 0.000 0.865 139 E CB -0.314 29.112 29.700 -0.458 0.000 0.833 139 E HN 0.527 nan 8.360 nan 0.000 0.510 140 M N 0.318 119.730 119.600 -0.314 0.000 2.556 140 M HA 0.146 4.628 4.480 0.003 0.000 0.245 140 M C 1.408 177.403 176.300 -0.508 0.000 1.128 140 M CA 0.474 55.580 55.300 -0.323 0.000 1.069 140 M CB 0.017 32.462 32.600 -0.259 0.000 1.469 140 M HN 0.029 nan 8.290 nan 0.000 0.494 141 I N -1.137 118.995 120.570 -0.729 0.000 3.904 141 I HA 0.461 4.633 4.170 0.003 0.000 0.333 141 I C 0.860 176.701 176.117 -0.460 0.000 1.361 141 I CA 0.480 61.194 61.300 -0.975 0.000 1.116 141 I CB -1.646 35.284 38.000 -1.782 0.000 1.028 141 I HN 0.474 nan 8.210 nan 0.000 0.398 142 G N 2.163 110.789 108.800 -0.290 0.000 2.596 142 G HA2 -0.375 3.587 3.960 0.003 0.000 0.295 142 G HA3 -0.375 3.587 3.960 0.003 0.000 0.295 142 G C 0.978 175.411 174.900 -0.779 0.000 1.240 142 G CA 0.598 45.559 45.100 -0.231 0.000 0.985 142 G HN 0.760 nan 8.290 nan 0.000 0.555 143 G N -0.789 107.348 108.800 -1.105 0.000 2.501 143 G HA2 0.077 4.039 3.960 0.003 0.000 0.220 143 G HA3 0.077 4.039 3.960 0.003 0.000 0.220 143 G C 1.694 175.768 174.900 -1.377 0.000 1.114 143 G CA 1.451 45.337 45.100 -2.023 0.000 0.757 143 G HN 0.760 nan 8.290 nan 0.000 0.559 144 L N -0.200 120.583 121.223 -0.733 0.000 2.622 144 L HA 0.191 4.533 4.340 0.003 0.000 0.233 144 L C 2.608 179.236 176.870 -0.404 0.000 1.156 144 L CA 0.588 55.186 54.840 -0.402 0.000 0.866 144 L CB -0.164 41.736 42.059 -0.265 0.000 0.980 144 L HN 0.178 nan 8.230 nan 0.000 0.448 145 R N -0.297 119.914 120.500 -0.483 0.000 2.148 145 R HA -0.069 4.273 4.340 0.003 0.000 0.223 145 R C 1.013 177.189 176.300 -0.207 0.000 1.088 145 R CA 0.144 56.059 56.100 -0.308 0.000 0.985 145 R CB -0.006 30.164 30.300 -0.217 0.000 0.880 145 R HN 0.328 nan 8.270 nan 0.000 0.451 146 N N 1.009 119.559 118.700 -0.249 0.000 2.458 146 N HA -0.080 4.662 4.740 0.003 0.000 0.258 146 N C -0.336 175.114 175.510 -0.100 0.000 1.219 146 N CA 0.366 53.337 53.050 -0.133 0.000 0.902 146 N CB 0.890 39.289 38.487 -0.146 0.000 1.076 146 N HN 0.139 nan 8.380 nan 0.000 0.455 147 N N 1.768 120.436 118.700 -0.054 0.000 2.409 147 N HA 0.001 4.743 4.740 0.003 0.000 0.179 147 N C -0.402 175.101 175.510 -0.011 0.000 1.032 147 N CA 0.416 53.446 53.050 -0.033 0.000 0.898 147 N CB 0.003 38.477 38.487 -0.022 0.000 0.971 147 N HN 0.526 nan 8.380 nan 0.000 0.441 148 N N 2.059 120.756 118.700 -0.006 0.000 2.513 148 N HA 0.002 4.745 4.740 0.003 0.000 0.268 148 N C -0.200 175.328 175.510 0.029 0.000 1.180 148 N CA 0.388 53.445 53.050 0.012 0.000 0.948 148 N CB 0.521 39.016 38.487 0.013 0.000 1.083 148 N HN 0.213 nan 8.380 nan 0.000 0.455 149 E N -0.648 119.578 120.200 0.043 0.000 2.637 149 E HA -0.301 4.051 4.350 0.003 0.000 0.265 149 E C 0.577 177.232 176.600 0.092 0.000 1.073 149 E CA 0.498 56.938 56.400 0.067 0.000 0.778 149 E CB -0.945 28.790 29.700 0.058 0.000 1.362 149 E HN 0.613 nan 8.360 nan 0.000 0.413 150 K N 0.926 121.371 120.400 0.075 0.000 2.103 150 K HA -0.197 4.125 4.320 0.003 0.000 0.207 150 K C 1.522 178.197 176.600 0.125 0.000 1.048 150 K CA 1.912 58.245 56.287 0.077 0.000 0.930 150 K CB 0.147 32.671 32.500 0.041 0.000 0.716 150 K HN 0.165 nan 8.250 nan 0.000 0.444 151 D N 0.151 120.641 120.400 0.150 0.000 2.117 151 D HA -0.173 4.469 4.640 0.003 0.000 0.197 151 D C 1.955 178.455 176.300 0.332 0.000 0.987 151 D CA 1.125 55.243 54.000 0.197 0.000 0.829 151 D CB 0.049 40.983 40.800 0.223 0.000 0.961 151 D HN 0.273 nan 8.370 nan 0.000 0.460 152 M N 0.699 120.500 119.600 0.335 0.000 2.098 152 M HA -0.045 4.437 4.480 0.003 0.000 0.262 152 M C 2.463 178.897 176.300 0.225 0.000 1.072 152 M CA 0.689 56.170 55.300 0.302 0.000 1.133 152 M CB -1.089 31.595 32.600 0.139 0.000 1.344 152 M HN -0.084 nan 8.290 nan 0.000 0.414 153 A N 0.311 123.243 122.820 0.186 0.000 1.883 153 A HA -0.192 4.131 4.320 0.003 0.000 0.217 153 A C 2.213 179.932 177.584 0.225 0.000 1.186 153 A CA 1.648 53.800 52.037 0.192 0.000 0.624 153 A CB -1.036 18.098 19.000 0.223 0.000 0.822 153 A HN 0.423 nan 8.150 nan 0.000 0.444 154 L N -0.397 120.959 121.223 0.221 0.000 2.056 154 L HA -0.074 4.268 4.340 0.003 0.000 0.207 154 L C 2.449 179.494 176.870 0.292 0.000 1.078 154 L CA 2.730 57.726 54.840 0.260 0.000 0.749 154 L CB -1.006 41.181 42.059 0.214 0.000 0.901 154 L HN 0.374 nan 8.230 nan 0.000 0.433 155 T N -0.113 114.618 114.554 0.295 0.000 2.746 155 T HA -0.152 4.200 4.350 0.003 0.000 0.267 155 T C 1.913 176.770 174.700 0.261 0.000 1.039 155 T CA 1.328 63.649 62.100 0.368 0.000 1.142 155 T CB -0.502 68.588 68.868 0.371 0.000 0.866 155 T HN 0.521 nan 8.240 nan 0.000 0.444 156 A N 1.096 124.036 122.820 0.200 0.000 1.877 156 A HA -0.035 4.287 4.320 0.003 0.000 0.216 156 A C 2.015 179.623 177.584 0.040 0.000 1.186 156 A CA 1.422 53.510 52.037 0.085 0.000 0.620 156 A CB -1.041 17.980 19.000 0.035 0.000 0.822 156 A HN 0.479 nan 8.150 nan 0.000 0.443 157 F N 0.877 120.813 119.950 -0.025 0.000 2.069 157 F HA -0.202 4.327 4.527 0.003 0.000 0.298 157 F C 2.251 177.988 175.800 -0.106 0.000 1.113 157 F CA 2.247 60.233 58.000 -0.023 0.000 1.214 157 F CB -0.351 38.701 39.000 0.086 0.000 0.978 157 F HN 0.035 nan 8.300 nan 0.000 0.474 158 V N 0.369 120.241 119.914 -0.070 0.000 2.343 158 V HA -0.267 3.855 4.120 0.003 0.000 0.247 158 V C 2.319 178.151 176.094 -0.436 0.000 1.051 158 V CA 1.625 63.679 62.300 -0.410 0.000 1.036 158 V CB -0.898 30.426 31.823 -0.832 0.000 0.654 158 V HN 0.442 nan 8.190 nan 0.000 0.451 159 L N 0.156 121.234 121.223 -0.241 0.000 2.042 159 L HA -0.149 4.193 4.340 0.003 0.000 0.210 159 L C 2.180 178.930 176.870 -0.199 0.000 1.076 159 L CA 1.859 56.622 54.840 -0.128 0.000 0.749 159 L CB -0.647 41.408 42.059 -0.005 0.000 0.893 159 L HN 0.229 nan 8.230 nan 0.000 0.432 160 I N -1.175 119.249 120.570 -0.243 0.000 2.208 160 I HA -0.328 3.844 4.170 0.003 0.000 0.245 160 I C 2.393 178.358 176.117 -0.255 0.000 1.097 160 I CA 1.436 62.580 61.300 -0.260 0.000 1.363 160 I CB -0.412 37.479 38.000 -0.183 0.000 1.051 160 I HN 0.229 nan 8.210 nan 0.000 0.413 161 S N 0.742 116.221 115.700 -0.367 0.000 2.368 161 S HA -0.094 4.378 4.470 0.003 0.000 0.225 161 S C 1.972 176.444 174.600 -0.215 0.000 1.030 161 S CA 1.166 59.164 58.200 -0.337 0.000 0.999 161 S CB -0.273 62.656 63.200 -0.452 0.000 0.844 161 S HN 0.342 nan 8.310 nan 0.000 0.459 162 L N 1.092 122.193 121.223 -0.205 0.000 2.093 162 L HA -0.155 4.187 4.340 0.003 0.000 0.208 162 L C 2.664 179.480 176.870 -0.089 0.000 1.085 162 L CA 1.202 55.969 54.840 -0.122 0.000 0.755 162 L CB -0.601 41.401 42.059 -0.094 0.000 0.904 162 L HN 0.377 nan 8.230 nan 0.000 0.435 163 Q N -0.015 119.717 119.800 -0.113 0.000 2.079 163 Q HA -0.180 4.162 4.340 0.003 0.000 0.200 163 Q C 1.994 177.952 176.000 -0.070 0.000 0.974 163 Q CA 1.299 57.044 55.803 -0.098 0.000 0.840 163 Q CB -0.004 28.644 28.738 -0.150 0.000 0.898 163 Q HN 0.524 nan 8.270 nan 0.000 0.430 164 E N 0.120 120.277 120.200 -0.072 0.000 2.338 164 E HA -0.095 4.257 4.350 0.003 0.000 0.197 164 E C 1.403 177.992 176.600 -0.019 0.000 1.007 164 E CA 0.739 57.124 56.400 -0.025 0.000 0.849 164 E CB 0.077 29.774 29.700 -0.006 0.000 0.774 164 E HN 0.288 nan 8.360 nan 0.000 0.506 165 A N 1.051 123.850 122.820 -0.036 0.000 2.220 165 A HA 0.014 4.336 4.320 0.003 0.000 0.211 165 A C 1.873 179.455 177.584 -0.004 0.000 1.176 165 A CA 0.091 52.119 52.037 -0.015 0.000 0.834 165 A CB 0.003 18.989 19.000 -0.023 0.000 0.868 165 A HN 0.000 nan 8.150 nan 0.000 0.488 166 K N 0.600 120.993 120.400 -0.013 0.000 2.015 166 K HA -0.270 4.052 4.320 0.003 0.000 0.216 166 K C 1.298 177.899 176.600 0.003 0.000 1.052 166 K CA 2.190 58.473 56.287 -0.006 0.000 0.937 166 K CB -0.226 32.264 32.500 -0.015 0.000 0.719 166 K HN 0.369 nan 8.250 nan 0.000 0.446 167 D N 0.368 120.771 120.400 0.005 0.000 2.133 167 D HA -0.204 4.438 4.640 0.003 0.000 0.192 167 D C 1.890 178.197 176.300 0.012 0.000 1.001 167 D CA 1.644 55.649 54.000 0.009 0.000 0.844 167 D CB -0.255 40.553 40.800 0.013 0.000 0.944 167 D HN 0.375 nan 8.370 nan 0.000 0.447 168 I N -0.231 120.348 120.570 0.015 0.000 2.439 168 I HA -0.174 3.998 4.170 0.003 0.000 0.251 168 I C 1.937 178.068 176.117 0.024 0.000 1.139 168 I CA 0.646 61.958 61.300 0.020 0.000 1.438 168 I CB 0.017 38.032 38.000 0.025 0.000 1.085 168 I HN 0.012 nan 8.210 nan 0.000 0.427 169 c N -0.047 118.567 118.600 0.023 0.000 3.038 169 c HA 0.143 4.715 4.570 0.003 0.000 0.279 169 c C 2.368 176.471 174.090 0.023 0.000 1.276 169 c CA -0.532 55.814 56.329 0.028 0.000 1.697 169 c CB -0.474 42.057 42.510 0.034 0.000 2.032 169 c HN 0.388 nan 8.230 nan 0.000 0.636 170 E N 1.962 122.171 120.200 0.016 0.000 2.055 170 E HA -0.221 4.131 4.350 0.003 0.000 0.209 170 E C 1.852 178.461 176.600 0.015 0.000 1.036 170 E CA 1.681 58.089 56.400 0.013 0.000 0.849 170 E CB -0.211 29.495 29.700 0.009 0.000 0.767 170 E HN 0.603 nan 8.360 nan 0.000 0.461 171 E N 0.190 120.398 120.200 0.015 0.000 2.265 171 E HA -0.188 4.165 4.350 0.003 0.000 0.196 171 E C 1.900 178.510 176.600 0.018 0.000 0.996 171 E CA 1.036 57.445 56.400 0.015 0.000 0.832 171 E CB -0.255 29.453 29.700 0.013 0.000 0.756 171 E HN 0.615 nan 8.360 nan 0.000 0.491 172 Q N -0.304 119.510 119.800 0.023 0.000 2.247 172 Q HA 0.204 4.546 4.340 0.003 0.000 0.211 172 Q C 0.158 176.177 176.000 0.031 0.000 0.861 172 Q CA 0.077 55.897 55.803 0.027 0.000 0.949 172 Q CB 0.881 29.638 28.738 0.032 0.000 1.115 172 Q HN -0.074 nan 8.270 nan 0.000 0.507 173 V N 2.352 122.284 119.914 0.030 0.000 2.320 173 V HA 0.141 4.263 4.120 0.003 0.000 0.268 173 V C 0.324 176.433 176.094 0.025 0.000 1.021 173 V CA -0.584 61.736 62.300 0.033 0.000 0.813 173 V CB 0.568 32.416 31.823 0.040 0.000 1.054 173 V HN 0.316 nan 8.190 nan 0.000 0.444 174 N N 1.990 120.703 118.700 0.021 0.000 2.137 174 N HA -0.206 4.537 4.740 0.003 0.000 0.190 174 N C 1.869 177.387 175.510 0.013 0.000 1.017 174 N CA 1.591 54.650 53.050 0.015 0.000 0.859 174 N CB 0.092 38.586 38.487 0.012 0.000 1.002 174 N HN 0.731 nan 8.380 nan 0.000 0.428 175 S N 0.383 116.093 115.700 0.016 0.000 2.562 175 S HA 0.035 4.508 4.470 0.003 0.000 0.221 175 S C 1.747 176.358 174.600 0.019 0.000 0.975 175 S CA -0.047 58.161 58.200 0.013 0.000 0.918 175 S CB -0.094 63.113 63.200 0.011 0.000 0.772 175 S HN 0.152 nan 8.310 nan 0.000 0.531 176 L N 3.143 124.381 121.223 0.024 0.000 1.990 176 L HA 0.039 4.381 4.340 0.003 0.000 0.213 176 L C -1.026 175.856 176.870 0.020 0.000 1.072 176 L CA 1.939 56.796 54.840 0.028 0.000 0.755 176 L CB -1.624 40.449 42.059 0.022 0.000 0.889 176 L HN 0.130 nan 8.230 nan 0.000 0.432 177 P HA -0.131 nan 4.420 nan 0.000 0.215 177 P C 1.624 178.926 177.300 0.003 0.000 1.157 177 P CA 1.972 65.074 63.100 0.003 0.000 0.874 177 P CB -0.433 31.267 31.700 0.000 0.000 0.790 178 G N -1.010 107.792 108.800 0.002 0.000 2.422 178 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 178 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 178 G C 1.859 176.758 174.900 -0.002 0.000 1.146 178 G CA 1.071 46.169 45.100 -0.003 0.000 0.769 178 G HN 0.305 nan 8.290 nan 0.000 0.547 179 S N 0.179 115.887 115.700 0.012 0.000 2.356 179 S HA -0.107 4.365 4.470 0.003 0.000 0.223 179 S C 2.416 177.048 174.600 0.055 0.000 1.032 179 S CA 1.042 59.259 58.200 0.028 0.000 1.005 179 S CB -0.233 63.017 63.200 0.084 0.000 0.867 179 S HN 0.187 nan 8.310 nan 0.000 0.449 180 I N 1.816 122.417 120.570 0.051 0.000 2.151 180 I HA -0.155 4.017 4.170 0.003 0.000 0.243 180 I C 2.519 178.650 176.117 0.024 0.000 1.080 180 I CA 1.771 63.095 61.300 0.041 0.000 1.339 180 I CB -2.269 35.734 38.000 0.006 0.000 1.039 180 I HN 0.353 nan 8.210 nan 0.000 0.409 181 T N 1.276 115.835 114.554 0.007 0.000 2.652 181 T HA -0.174 4.178 4.350 0.003 0.000 0.267 181 T C 1.998 176.702 174.700 0.007 0.000 1.039 181 T CA 1.251 63.351 62.100 -0.001 0.000 1.153 181 T CB -0.114 68.750 68.868 -0.007 0.000 0.863 181 T HN 0.182 nan 8.240 nan 0.000 0.428 182 K N 1.277 121.677 120.400 0.000 0.000 2.063 182 K HA 0.047 4.369 4.320 0.003 0.000 0.208 182 K C 2.615 179.229 176.600 0.023 0.000 1.048 182 K CA 1.389 57.671 56.287 -0.007 0.000 0.928 182 K CB -0.794 31.673 32.500 -0.056 0.000 0.713 182 K HN 0.381 nan 8.250 nan 0.000 0.442 183 A N 0.807 123.650 122.820 0.037 0.000 1.902 183 A HA -0.074 4.248 4.320 0.003 0.000 0.217 183 A C 2.471 180.140 177.584 0.142 0.000 1.181 183 A CA 2.063 54.168 52.037 0.113 0.000 0.623 183 A CB -1.034 18.103 19.000 0.228 0.000 0.818 183 A HN 0.391 nan 8.150 nan 0.000 0.443 184 G N -0.031 108.813 108.800 0.073 0.000 2.440 184 G HA2 -0.268 3.694 3.960 0.003 0.000 0.218 184 G HA3 -0.268 3.694 3.960 0.003 0.000 0.218 184 G C 1.159 176.080 174.900 0.034 0.000 1.154 184 G CA 1.204 46.322 45.100 0.031 0.000 0.767 184 G HN 0.474 nan 8.290 nan 0.000 0.552 185 D N 0.096 120.523 120.400 0.046 0.000 2.123 185 D HA -0.129 4.513 4.640 0.003 0.000 0.196 185 D C 2.005 178.349 176.300 0.073 0.000 0.992 185 D CA 0.723 54.749 54.000 0.042 0.000 0.833 185 D CB -0.361 40.465 40.800 0.043 0.000 0.954 185 D HN 0.304 nan 8.370 nan 0.000 0.455 186 F N 1.603 121.546 119.950 -0.012 0.000 2.102 186 F HA -0.131 4.398 4.527 0.003 0.000 0.298 186 F C 2.234 178.050 175.800 0.028 0.000 1.105 186 F CA 1.093 59.093 58.000 0.001 0.000 1.239 186 F CB -0.393 38.602 39.000 -0.007 0.000 0.991 186 F HN -0.129 nan 8.300 nan 0.000 0.474 187 L N -0.101 121.126 121.223 0.005 0.000 2.017 187 L HA -0.224 4.118 4.340 0.003 0.000 0.208 187 L C 2.501 179.335 176.870 -0.059 0.000 1.073 187 L CA 1.978 56.790 54.840 -0.046 0.000 0.745 187 L CB -0.971 41.126 42.059 0.063 0.000 0.894 187 L HN 0.218 nan 8.230 nan 0.000 0.432 188 E N 0.448 120.613 120.200 -0.058 0.000 2.058 188 E HA -0.246 4.106 4.350 0.003 0.000 0.194 188 E C 2.123 178.693 176.600 -0.049 0.000 0.997 188 E CA 1.318 57.681 56.400 -0.062 0.000 0.801 188 E CB -0.044 29.616 29.700 -0.066 0.000 0.746 188 E HN 0.456 nan 8.360 nan 0.000 0.450 189 A N 0.286 123.051 122.820 -0.091 0.000 2.172 189 A HA -0.079 4.243 4.320 0.003 0.000 0.216 189 A C 1.465 178.971 177.584 -0.130 0.000 1.154 189 A CA 0.975 52.955 52.037 -0.094 0.000 0.701 189 A CB -0.060 18.888 19.000 -0.086 0.000 0.789 189 A HN 0.254 nan 8.150 nan 0.000 0.465 190 N N -2.773 115.817 118.700 -0.184 0.000 2.143 190 N HA 0.052 4.794 4.740 0.003 0.000 0.222 190 N C 0.833 176.296 175.510 -0.079 0.000 1.264 190 N CA -0.056 52.882 53.050 -0.186 0.000 0.897 190 N CB 0.143 38.393 38.487 -0.394 0.000 1.092 190 N HN 0.501 nan 8.380 nan 0.000 0.516 191 Y N 2.260 122.481 120.300 -0.132 0.000 2.128 191 Y HA -0.139 4.413 4.550 0.003 0.000 0.284 191 Y C 2.307 178.186 175.900 -0.035 0.000 1.154 191 Y CA 1.717 59.774 58.100 -0.072 0.000 1.149 191 Y CB 0.098 38.524 38.460 -0.057 0.000 0.976 191 Y HN -0.064 nan 8.280 nan 0.000 0.505 192 M N -0.226 119.432 119.600 0.097 0.000 2.279 192 M HA -0.219 4.263 4.480 0.003 0.000 0.264 192 M C 1.291 177.569 176.300 -0.037 0.000 1.062 192 M CA 1.480 56.803 55.300 0.038 0.000 1.099 192 M CB -1.463 31.169 32.600 0.053 0.000 1.394 192 M HN 0.421 nan 8.290 nan 0.000 0.426 193 N N -0.004 118.662 118.700 -0.056 0.000 2.461 193 N HA 0.126 4.868 4.740 0.003 0.000 0.188 193 N C 0.060 175.522 175.510 -0.080 0.000 1.134 193 N CA -0.287 52.728 53.050 -0.058 0.000 0.878 193 N CB 0.223 38.679 38.487 -0.051 0.000 0.972 193 N HN 0.278 nan 8.380 nan 0.000 0.456 194 L N 1.198 122.337 121.223 -0.139 0.000 2.485 194 L HA -0.019 4.323 4.340 0.003 0.000 0.275 194 L C 1.188 178.002 176.870 -0.094 0.000 1.207 194 L CA 0.209 54.962 54.840 -0.145 0.000 0.855 194 L CB 0.660 42.551 42.059 -0.279 0.000 1.114 194 L HN 0.199 nan 8.230 nan 0.000 0.485 195 Q N 1.767 121.536 119.800 -0.052 0.000 2.280 195 Q HA 0.215 4.558 4.340 0.003 0.000 0.244 195 Q C -0.045 175.954 176.000 -0.002 0.000 0.847 195 Q CA 0.353 56.141 55.803 -0.026 0.000 0.945 195 Q CB 0.860 29.591 28.738 -0.013 0.000 1.115 195 Q HN 0.552 nan 8.270 nan 0.000 0.513 196 R N 0.415 120.925 120.500 0.015 0.000 2.346 196 R HA 0.385 4.728 4.340 0.003 0.000 0.311 196 R C 0.898 177.255 176.300 0.095 0.000 0.983 196 R CA -0.149 55.991 56.100 0.067 0.000 0.880 196 R CB 1.220 31.583 30.300 0.105 0.000 1.100 196 R HN -0.071 nan 8.270 nan 0.000 0.453 197 S N 1.634 117.412 115.700 0.130 0.000 2.383 197 S HA -0.213 4.259 4.470 0.003 0.000 0.229 197 S C 1.524 176.269 174.600 0.241 0.000 1.030 197 S CA 1.245 59.566 58.200 0.202 0.000 1.002 197 S CB -0.290 63.024 63.200 0.190 0.000 0.829 197 S HN 0.645 nan 8.310 nan 0.000 0.467 198 Y N 2.802 123.175 120.300 0.121 0.000 2.070 198 Y HA -0.245 4.307 4.550 0.004 0.000 0.280 198 Y C 2.592 178.527 175.900 0.058 0.000 1.148 198 Y CA 2.100 60.261 58.100 0.101 0.000 1.125 198 Y CB -1.039 37.457 38.460 0.060 0.000 0.975 198 Y HN 0.219 nan 8.280 nan 0.000 0.492 199 T N -0.397 114.227 114.554 0.117 0.000 2.788 199 T HA -0.181 4.171 4.350 0.003 0.000 0.268 199 T C 2.066 176.730 174.700 -0.060 0.000 1.044 199 T CA 1.531 63.636 62.100 0.008 0.000 1.139 199 T CB -0.869 68.034 68.868 0.058 0.000 0.867 199 T HN 0.229 nan 8.240 nan 0.000 0.454 200 V N 1.763 121.658 119.914 -0.032 0.000 2.332 200 V HA -0.192 3.930 4.120 0.003 0.000 0.248 200 V C 2.932 179.137 176.094 0.185 0.000 1.055 200 V CA 1.760 64.057 62.300 -0.006 0.000 1.038 200 V CB -1.272 30.605 31.823 0.090 0.000 0.651 200 V HN 0.565 nan 8.190 nan 0.000 0.450 201 A N -0.293 122.550 122.820 0.039 0.000 1.855 201 A HA -0.194 4.129 4.320 0.003 0.000 0.215 201 A C 2.266 179.772 177.584 -0.129 0.000 1.191 201 A CA 2.103 54.090 52.037 -0.084 0.000 0.613 201 A CB -0.554 18.290 19.000 -0.260 0.000 0.829 201 A HN 0.490 nan 8.150 nan 0.000 0.442 202 I N -0.696 119.654 120.570 -0.366 0.000 2.252 202 I HA -0.175 3.997 4.170 0.003 0.000 0.245 202 I C 2.571 178.542 176.117 -0.243 0.000 1.102 202 I CA 1.313 62.259 61.300 -0.590 0.000 1.385 202 I CB -0.130 37.318 38.000 -0.920 0.000 1.064 202 I HN 0.315 nan 8.210 nan 0.000 0.414 203 A N 0.420 123.194 122.820 -0.077 0.000 2.015 203 A HA -0.044 4.278 4.320 0.003 0.000 0.219 203 A C 2.278 179.900 177.584 0.063 0.000 1.163 203 A CA 1.366 53.441 52.037 0.063 0.000 0.646 203 A CB -1.313 17.818 19.000 0.218 0.000 0.806 203 A HN 0.532 nan 8.150 nan 0.000 0.448 204 G N -1.282 107.576 108.800 0.097 0.000 2.421 204 G HA2 -0.268 3.694 3.960 0.003 0.000 0.216 204 G HA3 -0.268 3.694 3.960 0.003 0.000 0.216 204 G C 1.545 176.272 174.900 -0.289 0.000 1.171 204 G CA 1.251 46.249 45.100 -0.170 0.000 0.775 204 G HN 0.538 nan 8.290 nan 0.000 0.543 205 Y N 2.263 122.385 120.300 -0.296 0.000 2.181 205 Y HA 0.033 4.585 4.550 0.003 0.000 0.288 205 Y C 2.847 178.642 175.900 -0.174 0.000 1.146 205 Y CA 0.948 58.918 58.100 -0.218 0.000 1.164 205 Y CB -0.714 37.710 38.460 -0.060 0.000 0.982 205 Y HN 0.251 nan 8.280 nan 0.000 0.515 206 A N 0.389 123.041 122.820 -0.281 0.000 1.883 206 A HA -0.164 4.158 4.320 0.003 0.000 0.217 206 A C 2.411 179.829 177.584 -0.276 0.000 1.186 206 A CA 1.938 53.773 52.037 -0.336 0.000 0.624 206 A CB -1.157 17.733 19.000 -0.182 0.000 0.822 206 A HN 0.533 nan 8.150 nan 0.000 0.444 207 L N -0.989 120.088 121.223 -0.242 0.000 2.093 207 L HA -0.141 4.201 4.340 0.003 0.000 0.208 207 L C 3.092 179.811 176.870 -0.251 0.000 1.085 207 L CA 0.893 55.585 54.840 -0.247 0.000 0.755 207 L CB -0.543 41.319 42.059 -0.328 0.000 0.904 207 L HN 0.442 nan 8.230 nan 0.000 0.435 208 A N -0.522 122.132 122.820 -0.278 0.000 1.940 208 A HA -0.257 4.066 4.320 0.003 0.000 0.219 208 A C 2.204 179.683 177.584 -0.175 0.000 1.176 208 A CA 1.492 53.390 52.037 -0.230 0.000 0.631 208 A CB -0.455 18.408 19.000 -0.228 0.000 0.814 208 A HN 0.464 nan 8.150 nan 0.000 0.446 209 Q N -0.908 118.756 119.800 -0.227 0.000 2.226 209 Q HA -0.103 4.239 4.340 0.003 0.000 0.204 209 Q C 1.379 177.292 176.000 -0.144 0.000 0.975 209 Q CA 1.502 57.184 55.803 -0.201 0.000 0.866 209 Q CB -0.238 28.298 28.738 -0.337 0.000 0.915 209 Q HN 0.900 nan 8.270 nan 0.000 0.440 210 M N -1.927 117.585 119.600 -0.148 0.000 2.549 210 M HA 0.366 4.848 4.480 0.003 0.000 0.273 210 M C 0.688 176.930 176.300 -0.098 0.000 1.213 210 M CA 0.227 55.463 55.300 -0.107 0.000 0.976 210 M CB 0.433 32.975 32.600 -0.098 0.000 1.457 210 M HN 0.070 nan 8.290 nan 0.000 0.485 211 G N 2.095 110.832 108.800 -0.106 0.000 2.283 211 G HA2 -0.293 3.669 3.960 0.003 0.000 0.280 211 G HA3 -0.293 3.669 3.960 0.003 0.000 0.280 211 G C 0.673 175.509 174.900 -0.107 0.000 1.029 211 G CA 0.489 45.531 45.100 -0.096 0.000 0.840 211 G HN 0.672 nan 8.290 nan 0.000 0.505 212 R N -1.428 118.989 120.500 -0.138 0.000 2.472 212 R HA 0.313 4.655 4.340 0.003 0.000 0.279 212 R C 0.517 176.695 176.300 -0.203 0.000 0.953 212 R CA -0.459 55.554 56.100 -0.146 0.000 1.088 212 R CB 0.556 30.776 30.300 -0.133 0.000 1.197 212 R HN 0.287 nan 8.270 nan 0.000 0.536 213 L N 2.306 123.390 121.223 -0.231 0.000 2.352 213 L HA 0.267 4.609 4.340 0.003 0.000 0.272 213 L C -0.775 175.976 176.870 -0.197 0.000 1.109 213 L CA -0.055 54.607 54.840 -0.297 0.000 0.952 213 L CB -0.187 41.640 42.059 -0.387 0.000 1.314 213 L HN -0.020 nan 8.230 nan 0.000 0.427 214 K N 2.146 122.455 120.400 -0.152 0.000 2.499 214 K HA 0.951 5.273 4.320 0.003 0.000 0.284 214 K C 0.314 176.881 176.600 -0.055 0.000 1.039 214 K CA -0.450 55.786 56.287 -0.085 0.000 0.873 214 K CB -0.377 32.081 32.500 -0.069 0.000 1.545 214 K HN 0.416 nan 8.250 nan 0.000 0.402 215 G N 0.303 109.088 108.800 -0.026 0.000 2.611 215 G HA2 -0.269 3.694 3.960 0.003 0.000 0.301 215 G HA3 -0.269 3.694 3.960 0.003 0.000 0.301 215 G C -1.362 173.543 174.900 0.009 0.000 1.233 215 G CA 0.321 45.416 45.100 -0.008 0.000 0.993 215 G HN 0.646 nan 8.290 nan 0.000 0.553 216 P HA 0.047 nan 4.420 nan 0.000 0.221 216 P C 2.169 179.516 177.300 0.079 0.000 1.150 216 P CA 1.393 64.519 63.100 0.044 0.000 0.800 216 P CB -0.017 31.706 31.700 0.039 0.000 0.787 217 L N -0.578 120.670 121.223 0.042 0.000 2.027 217 L HA -0.124 4.218 4.340 0.003 0.000 0.206 217 L C 2.648 179.570 176.870 0.087 0.000 1.074 217 L CA 1.407 56.272 54.840 0.042 0.000 0.745 217 L CB -1.965 39.950 42.059 -0.238 0.000 0.898 217 L HN -0.050 nan 8.230 nan 0.000 0.433 218 L N -0.065 121.169 121.223 0.018 0.000 2.046 218 L HA -0.208 4.134 4.340 0.003 0.000 0.208 218 L C 2.254 179.230 176.870 0.176 0.000 1.077 218 L CA 1.774 56.664 54.840 0.084 0.000 0.747 218 L CB -0.966 41.102 42.059 0.014 0.000 0.896 218 L HN 0.402 nan 8.230 nan 0.000 0.432 219 N N -0.163 118.608 118.700 0.118 0.000 2.104 219 N HA -0.280 4.462 4.740 0.003 0.000 0.190 219 N C 1.981 177.570 175.510 0.131 0.000 1.024 219 N CA 1.936 55.047 53.050 0.103 0.000 0.853 219 N CB -0.229 38.300 38.487 0.070 0.000 1.008 219 N HN 0.451 nan 8.380 nan 0.000 0.424 220 K N -0.829 119.682 120.400 0.184 0.000 2.009 220 K HA -0.200 4.122 4.320 0.003 0.000 0.210 220 K C 2.007 178.760 176.600 0.255 0.000 1.049 220 K CA 1.479 57.884 56.287 0.197 0.000 0.929 220 K CB -0.508 32.145 32.500 0.255 0.000 0.714 220 K HN 0.246 nan 8.250 nan 0.000 0.440 221 F N 1.867 121.977 119.950 0.267 0.000 2.065 221 F HA -0.252 4.277 4.527 0.003 0.000 0.298 221 F C 1.695 177.675 175.800 0.299 0.000 1.112 221 F CA 1.713 59.902 58.000 0.316 0.000 1.212 221 F CB -0.398 38.735 39.000 0.222 0.000 0.975 221 F HN 0.010 nan 8.300 nan 0.000 0.476 222 L N -0.128 121.093 121.223 -0.004 0.000 2.027 222 L HA -0.201 4.141 4.340 0.003 0.000 0.206 222 L C 2.546 179.297 176.870 -0.199 0.000 1.074 222 L CA 1.884 56.564 54.840 -0.268 0.000 0.745 222 L CB -1.442 40.522 42.059 -0.159 0.000 0.898 222 L HN 0.342 nan 8.230 nan 0.000 0.433 223 T N -5.022 109.486 114.554 -0.077 0.000 3.051 223 T HA -0.106 4.246 4.350 0.003 0.000 0.269 223 T C 1.633 176.233 174.700 -0.166 0.000 1.127 223 T CA 1.284 63.334 62.100 -0.084 0.000 1.107 223 T CB -0.456 68.396 68.868 -0.026 0.000 0.898 223 T HN 0.184 nan 8.240 nan 0.000 0.517 224 T N 1.978 116.410 114.554 -0.205 0.000 2.951 224 T HA 0.366 4.718 4.350 0.003 0.000 0.268 224 T C 1.201 175.539 174.700 -0.604 0.000 1.073 224 T CA 0.537 62.481 62.100 -0.260 0.000 1.134 224 T CB -0.484 68.346 68.868 -0.064 0.000 0.884 224 T HN 0.732 nan 8.240 nan 0.000 0.479 225 A N 1.997 124.203 122.820 -1.024 0.000 2.498 225 A HA 0.285 4.607 4.320 0.003 0.000 0.239 225 A C 0.518 177.693 177.584 -0.680 0.000 1.068 225 A CA 0.011 51.216 52.037 -1.386 0.000 0.766 225 A CB 0.223 18.247 19.000 -1.626 0.000 1.003 225 A HN 0.030 nan 8.150 nan 0.000 0.497 226 K N 1.614 121.654 120.400 -0.599 0.000 2.248 226 K HA 0.163 4.485 4.320 0.003 0.000 0.281 226 K C -0.481 175.917 176.600 -0.336 0.000 1.054 226 K CA -0.041 56.023 56.287 -0.371 0.000 0.903 226 K CB 0.695 33.010 32.500 -0.308 0.000 1.077 226 K HN 0.770 nan 8.250 nan 0.000 0.474 227 D N 3.090 123.345 120.400 -0.242 0.000 2.911 227 D HA -0.212 4.430 4.640 0.003 0.000 0.227 227 D C -0.362 175.786 176.300 -0.253 0.000 1.164 227 D CA 0.970 54.849 54.000 -0.201 0.000 0.782 227 D CB -0.540 40.168 40.800 -0.153 0.000 1.094 227 D HN 0.769 nan 8.370 nan 0.000 0.425 228 K N -1.657 118.561 120.400 -0.304 0.000 3.020 228 K HA -0.300 4.022 4.320 0.003 0.000 0.266 228 K C 0.763 177.124 176.600 -0.398 0.000 1.067 228 K CA 1.516 57.571 56.287 -0.387 0.000 0.780 228 K CB -2.181 29.987 32.500 -0.552 0.000 1.220 228 K HN 0.799 nan 8.250 nan 0.000 0.483 229 N N -0.516 117.992 118.700 -0.319 0.000 2.082 229 N HA 0.009 4.751 4.740 0.003 0.000 0.228 229 N C -0.102 175.223 175.510 -0.308 0.000 1.341 229 N CA -0.656 52.281 53.050 -0.189 0.000 0.873 229 N CB 0.703 39.128 38.487 -0.103 0.000 1.137 229 N HN 0.293 nan 8.380 nan 0.000 0.505 230 R N -0.893 119.280 120.500 -0.545 0.000 2.690 230 R HA 0.280 4.622 4.340 0.003 0.000 0.269 230 R C -2.065 173.947 176.300 -0.479 0.000 1.037 230 R CA -0.888 54.826 56.100 -0.643 0.000 0.877 230 R CB 0.841 30.174 30.300 -1.613 0.000 1.255 230 R HN 0.006 nan 8.270 nan 0.000 0.467 231 W N 2.362 123.439 121.300 -0.372 0.000 2.362 231 W HA 0.306 4.968 4.660 0.003 0.000 0.316 231 W C -0.486 175.947 176.519 -0.143 0.000 1.024 231 W CA -0.268 56.955 57.345 -0.204 0.000 1.270 231 W CB 1.960 31.348 29.460 -0.120 0.000 1.273 231 W HN 0.755 nan 8.180 nan 0.000 0.424 232 E N 1.870 122.072 120.200 0.003 0.000 2.393 232 E HA 0.543 4.895 4.350 0.003 0.000 0.273 232 E C -1.340 175.293 176.600 0.056 0.000 0.918 232 E CA -0.798 55.630 56.400 0.047 0.000 0.773 232 E CB 2.798 32.491 29.700 -0.012 0.000 1.275 232 E HN 0.057 nan 8.360 nan 0.000 0.451 233 D N 1.226 121.682 120.400 0.094 0.000 2.547 233 D HA 0.340 4.982 4.640 0.003 0.000 0.231 233 D C -2.452 173.884 176.300 0.060 0.000 1.099 233 D CA -1.454 52.593 54.000 0.078 0.000 0.901 233 D CB 1.888 42.758 40.800 0.117 0.000 1.478 233 D HN 0.338 nan 8.370 nan 0.000 0.471 234 P HA 0.336 nan 4.420 nan 0.000 0.270 234 P C -0.080 177.232 177.300 0.020 0.000 1.242 234 P CA 0.144 63.256 63.100 0.021 0.000 0.768 234 P CB 0.862 32.569 31.700 0.011 0.000 0.820 235 G N 2.854 111.650 108.800 -0.006 0.000 2.367 235 G HA2 0.114 4.076 3.960 0.003 0.000 0.272 235 G HA3 0.114 4.076 3.960 0.003 0.000 0.272 235 G C -1.373 173.439 174.900 -0.148 0.000 1.271 235 G CA -0.851 44.214 45.100 -0.059 0.000 0.893 235 G HN 0.412 nan 8.290 nan 0.000 0.485 236 K N 0.982 121.159 120.400 -0.371 0.000 2.451 236 K HA 0.175 4.497 4.320 0.003 0.000 0.280 236 K C 0.857 177.299 176.600 -0.262 0.000 1.020 236 K CA -0.458 55.570 56.287 -0.432 0.000 1.008 236 K CB 1.587 33.584 32.500 -0.839 0.000 0.917 236 K HN 0.467 nan 8.250 nan 0.000 0.478 237 Q N 1.947 121.669 119.800 -0.130 0.000 2.170 237 Q HA -0.067 4.275 4.340 0.003 0.000 0.203 237 Q C 1.817 177.798 176.000 -0.031 0.000 0.976 237 Q CA 1.172 56.957 55.803 -0.030 0.000 0.858 237 Q CB -0.042 28.684 28.738 -0.019 0.000 0.907 237 Q HN 0.619 nan 8.270 nan 0.000 0.433 238 L N -0.461 120.697 121.223 -0.108 0.000 2.127 238 L HA -0.232 4.110 4.340 0.003 0.000 0.211 238 L C 2.067 179.018 176.870 0.136 0.000 1.089 238 L CA 1.090 55.880 54.840 -0.084 0.000 0.757 238 L CB -0.467 41.559 42.059 -0.055 0.000 0.899 238 L HN 0.249 nan 8.230 nan 0.000 0.434 239 Y N -0.043 120.265 120.300 0.013 0.000 2.293 239 Y HA -0.158 4.394 4.550 0.003 0.000 0.291 239 Y C 2.539 178.557 175.900 0.195 0.000 1.137 239 Y CA 0.507 58.654 58.100 0.079 0.000 1.202 239 Y CB -0.944 37.511 38.460 -0.008 0.000 0.990 239 Y HN 0.332 nan 8.280 nan 0.000 0.537 240 N N -0.276 118.611 118.700 0.311 0.000 2.216 240 N HA -0.102 4.640 4.740 0.003 0.000 0.183 240 N C 2.074 177.765 175.510 0.302 0.000 1.017 240 N CA 0.993 54.213 53.050 0.284 0.000 0.861 240 N CB -0.538 38.094 38.487 0.241 0.000 0.986 240 N HN 0.169 nan 8.380 nan 0.000 0.428 241 V N 1.739 121.798 119.914 0.241 0.000 2.358 241 V HA -0.178 3.945 4.120 0.003 0.000 0.246 241 V C 2.448 178.612 176.094 0.116 0.000 1.047 241 V CA 1.542 63.941 62.300 0.166 0.000 1.035 241 V CB -0.420 31.290 31.823 -0.190 0.000 0.658 241 V HN 0.370 nan 8.190 nan 0.000 0.452 242 E N 0.235 120.519 120.200 0.141 0.000 2.072 242 E HA -0.197 4.155 4.350 0.003 0.000 0.191 242 E C 2.250 178.976 176.600 0.209 0.000 0.985 242 E CA 1.295 57.790 56.400 0.158 0.000 0.801 242 E CB -0.177 29.704 29.700 0.303 0.000 0.750 242 E HN 0.541 nan 8.360 nan 0.000 0.452 243 A N 0.474 123.482 122.820 0.314 0.000 1.858 243 A HA -0.170 4.152 4.320 0.003 0.000 0.216 243 A C 2.410 180.056 177.584 0.104 0.000 1.190 243 A CA 2.155 54.329 52.037 0.227 0.000 0.617 243 A CB -1.085 18.098 19.000 0.305 0.000 0.827 243 A HN 0.351 nan 8.150 nan 0.000 0.443 244 T N 0.056 114.697 114.554 0.146 0.000 2.881 244 T HA -0.077 4.275 4.350 0.003 0.000 0.270 244 T C 2.155 176.867 174.700 0.019 0.000 1.068 244 T CA 1.517 63.685 62.100 0.113 0.000 1.131 244 T CB -0.237 68.744 68.868 0.188 0.000 0.871 244 T HN 0.462 nan 8.240 nan 0.000 0.479 245 S N 0.270 115.972 115.700 0.004 0.000 2.371 245 S HA -0.022 4.450 4.470 0.003 0.000 0.224 245 S C 1.686 176.171 174.600 -0.192 0.000 1.029 245 S CA 0.695 58.834 58.200 -0.102 0.000 0.978 245 S CB -0.373 62.729 63.200 -0.163 0.000 0.833 245 S HN 0.485 nan 8.310 nan 0.000 0.466 246 Y N 1.928 122.134 120.300 -0.157 0.000 2.181 246 Y HA -0.064 4.488 4.550 0.003 0.000 0.288 246 Y C 2.634 178.348 175.900 -0.309 0.000 1.146 246 Y CA 0.466 58.418 58.100 -0.246 0.000 1.164 246 Y CB -0.919 37.446 38.460 -0.158 0.000 0.982 246 Y HN 0.258 nan 8.280 nan 0.000 0.515 247 A N -0.356 122.340 122.820 -0.207 0.000 1.902 247 A HA -0.196 4.126 4.320 0.003 0.000 0.217 247 A C 2.207 179.673 177.584 -0.197 0.000 1.181 247 A CA 1.724 53.507 52.037 -0.423 0.000 0.623 247 A CB -1.098 16.959 19.000 -1.571 0.000 0.818 247 A HN 0.420 nan 8.150 nan 0.000 0.443 248 L N -0.239 120.897 121.223 -0.145 0.000 2.046 248 L HA -0.091 4.251 4.340 0.003 0.000 0.208 248 L C 2.235 179.065 176.870 -0.067 0.000 1.077 248 L CA 1.678 56.499 54.840 -0.031 0.000 0.747 248 L CB -0.580 41.478 42.059 -0.000 0.000 0.896 248 L HN 0.395 nan 8.230 nan 0.000 0.432 249 L N -0.651 120.444 121.223 -0.214 0.000 2.131 249 L HA -0.187 4.155 4.340 0.003 0.000 0.210 249 L C 2.626 179.376 176.870 -0.200 0.000 1.092 249 L CA 1.116 55.743 54.840 -0.354 0.000 0.759 249 L CB -0.850 40.627 42.059 -0.971 0.000 0.903 249 L HN 0.407 nan 8.230 nan 0.000 0.435 250 A N 0.070 122.802 122.820 -0.146 0.000 1.873 250 A HA -0.135 4.187 4.320 0.003 0.000 0.215 250 A C 2.227 179.741 177.584 -0.116 0.000 1.186 250 A CA 1.195 53.182 52.037 -0.082 0.000 0.616 250 A CB -0.648 18.120 19.000 -0.387 0.000 0.823 250 A HN 0.326 nan 8.150 nan 0.000 0.442 251 L N -0.514 120.684 121.223 -0.042 0.000 2.042 251 L HA -0.204 4.138 4.340 0.003 0.000 0.210 251 L C 2.547 179.356 176.870 -0.101 0.000 1.076 251 L CA 1.113 55.948 54.840 -0.009 0.000 0.749 251 L CB -0.545 41.582 42.059 0.112 0.000 0.893 251 L HN 0.381 nan 8.230 nan 0.000 0.432 252 L N -0.868 120.327 121.223 -0.046 0.000 2.093 252 L HA -0.219 4.123 4.340 0.003 0.000 0.208 252 L C 2.640 179.474 176.870 -0.059 0.000 1.085 252 L CA 0.876 55.688 54.840 -0.045 0.000 0.755 252 L CB -0.389 41.733 42.059 0.105 0.000 0.904 252 L HN 0.279 nan 8.230 nan 0.000 0.435 253 Q N 0.492 120.286 119.800 -0.010 0.000 2.170 253 Q HA -0.145 4.197 4.340 0.003 0.000 0.203 253 Q C 2.049 178.011 176.000 -0.063 0.000 0.976 253 Q CA 1.567 57.375 55.803 0.009 0.000 0.858 253 Q CB -0.145 28.632 28.738 0.065 0.000 0.907 253 Q HN 0.476 nan 8.270 nan 0.000 0.433 254 L N -0.174 120.978 121.223 -0.119 0.000 2.418 254 L HA 0.053 4.395 4.340 0.003 0.000 0.218 254 L C 0.399 177.159 176.870 -0.183 0.000 1.125 254 L CA 0.428 55.188 54.840 -0.135 0.000 0.835 254 L CB -0.032 41.946 42.059 -0.136 0.000 0.953 254 L HN 0.175 nan 8.230 nan 0.000 0.454 255 K N -0.266 119.931 120.400 -0.340 0.000 3.192 255 K HA -0.211 4.111 4.320 0.003 0.000 0.278 255 K C -0.060 176.106 176.600 -0.723 0.000 1.164 255 K CA 0.646 56.521 56.287 -0.688 0.000 0.816 255 K CB -1.472 30.928 32.500 -0.165 0.000 1.256 255 K HN 0.210 nan 8.250 nan 0.000 0.497 256 D N 0.515 120.619 120.400 -0.494 0.000 2.713 256 D HA 0.088 4.731 4.640 0.003 0.000 0.229 256 D C 0.527 176.755 176.300 -0.121 0.000 1.136 256 D CA -0.351 53.541 54.000 -0.181 0.000 1.010 256 D CB -0.334 40.450 40.800 -0.027 0.000 1.084 256 D HN 0.102 nan 8.370 nan 0.000 0.495 257 F N 0.306 120.352 119.950 0.160 0.000 2.641 257 F HA -0.022 4.507 4.527 0.003 0.000 0.298 257 F C 1.839 177.741 175.800 0.171 0.000 1.146 257 F CA 0.271 58.373 58.000 0.170 0.000 1.464 257 F CB -0.025 39.054 39.000 0.132 0.000 1.101 257 F HN 0.150 nan 8.300 nan 0.000 0.585 258 D N -0.923 119.649 120.400 0.287 0.000 2.213 258 D HA -0.104 4.538 4.640 0.003 0.000 0.205 258 D C 1.855 178.284 176.300 0.214 0.000 0.961 258 D CA 0.918 55.051 54.000 0.222 0.000 0.853 258 D CB -0.269 40.641 40.800 0.184 0.000 0.967 258 D HN 0.212 nan 8.370 nan 0.000 0.496 259 F N 0.181 120.202 119.950 0.119 0.000 2.569 259 F HA 0.015 4.544 4.527 0.003 0.000 0.295 259 F C 1.888 177.769 175.800 0.135 0.000 1.115 259 F CA 0.299 58.368 58.000 0.115 0.000 1.450 259 F CB 0.192 39.269 39.000 0.130 0.000 1.107 259 F HN -0.221 nan 8.300 nan 0.000 0.563 260 V N 1.620 121.751 119.914 0.361 0.000 2.261 260 V HA -0.230 3.892 4.120 0.003 0.000 0.246 260 V C -0.259 175.940 176.094 0.176 0.000 1.047 260 V CA 2.141 64.619 62.300 0.298 0.000 1.015 260 V CB -1.815 30.224 31.823 0.360 0.000 0.642 260 V HN 0.169 nan 8.190 nan 0.000 0.446 261 P HA -0.168 nan 4.420 nan 0.000 0.217 261 P C -1.363 175.961 177.300 0.041 0.000 1.162 261 P CA 2.282 65.435 63.100 0.090 0.000 0.901 261 P CB -1.241 30.519 31.700 0.100 0.000 0.793 262 P HA -0.101 nan 4.420 nan 0.000 0.217 262 P C 1.515 178.864 177.300 0.081 0.000 1.150 262 P CA 1.088 64.189 63.100 0.002 0.000 0.832 262 P CB -0.443 31.186 31.700 -0.118 0.000 0.787 263 V N -0.521 119.464 119.914 0.118 0.000 2.307 263 V HA -0.183 3.939 4.120 0.003 0.000 0.245 263 V C 2.441 178.638 176.094 0.171 0.000 1.045 263 V CA 1.707 64.135 62.300 0.213 0.000 1.024 263 V CB -1.305 30.698 31.823 0.300 0.000 0.651 263 V HN -0.039 nan 8.190 nan 0.000 0.449 264 V N -0.285 119.640 119.914 0.018 0.000 2.407 264 V HA -0.251 3.871 4.120 0.003 0.000 0.248 264 V C 2.592 178.668 176.094 -0.029 0.000 1.055 264 V CA 2.072 64.294 62.300 -0.129 0.000 1.049 264 V CB -0.788 30.738 31.823 -0.495 0.000 0.662 264 V HN 0.429 nan 8.190 nan 0.000 0.455 265 R N -1.513 119.002 120.500 0.024 0.000 2.073 265 R HA -0.235 4.107 4.340 0.003 0.000 0.234 265 R C 2.153 178.499 176.300 0.076 0.000 1.134 265 R CA 2.262 58.388 56.100 0.044 0.000 0.952 265 R CB -0.368 29.964 30.300 0.054 0.000 0.850 265 R HN 0.672 nan 8.270 nan 0.000 0.433 266 W N 1.120 122.404 121.300 -0.027 0.000 2.358 266 W HA -0.175 4.488 4.660 0.004 0.000 0.303 266 W C 1.580 178.084 176.519 -0.025 0.000 1.208 266 W CA 1.350 58.684 57.345 -0.018 0.000 1.274 266 W CB -0.322 29.138 29.460 -0.001 0.000 1.138 266 W HN 0.016 nan 8.180 nan 0.000 0.515 267 L N 0.692 121.995 121.223 0.134 0.000 2.012 267 L HA -0.306 4.036 4.340 0.003 0.000 0.210 267 L C 2.397 179.137 176.870 -0.216 0.000 1.073 267 L CA 1.645 56.438 54.840 -0.078 0.000 0.748 267 L CB -1.126 40.961 42.059 0.046 0.000 0.891 267 L HN 0.032 nan 8.230 nan 0.000 0.431 268 N N 0.150 118.780 118.700 -0.117 0.000 2.104 268 N HA -0.201 4.541 4.740 0.003 0.000 0.190 268 N C 1.684 177.108 175.510 -0.144 0.000 1.024 268 N CA 1.286 54.285 53.050 -0.085 0.000 0.853 268 N CB -0.235 38.244 38.487 -0.013 0.000 1.008 268 N HN 0.401 nan 8.380 nan 0.000 0.424 269 E N 0.425 120.510 120.200 -0.192 0.000 2.333 269 E HA -0.140 4.212 4.350 0.003 0.000 0.198 269 E C 1.383 177.788 176.600 -0.325 0.000 1.007 269 E CA 0.540 56.808 56.400 -0.220 0.000 0.845 269 E CB 0.065 29.639 29.700 -0.210 0.000 0.766 269 E HN 0.351 nan 8.360 nan 0.000 0.507 270 Q N 0.146 119.663 119.800 -0.472 0.000 2.378 270 Q HA -0.015 4.327 4.340 0.003 0.000 0.205 270 Q C 0.174 175.971 176.000 -0.338 0.000 0.954 270 Q CA 0.335 55.852 55.803 -0.477 0.000 0.901 270 Q CB -0.029 28.332 28.738 -0.628 0.000 0.981 270 Q HN 0.245 nan 8.270 nan 0.000 0.483 271 R N 0.153 120.440 120.500 -0.355 0.000 3.251 271 R HA -0.236 4.106 4.340 0.003 0.000 0.249 271 R C -0.805 174.959 176.300 -0.893 0.000 0.949 271 R CA 0.306 56.060 56.100 -0.578 0.000 0.645 271 R CB -2.617 27.505 30.300 -0.298 0.000 1.065 271 R HN 0.197 nan 8.270 nan 0.000 0.452 272 Y N 0.529 120.356 120.300 -0.787 0.000 2.385 272 Y HA 0.229 4.781 4.550 0.003 0.000 0.341 272 Y C 0.040 175.669 175.900 -0.453 0.000 0.965 272 Y CA -1.025 56.752 58.100 -0.539 0.000 1.180 272 Y CB 0.476 38.745 38.460 -0.319 0.000 1.139 272 Y HN 0.123 nan 8.280 nan 0.000 0.502 273 Y N 4.190 124.266 120.300 -0.373 0.000 2.658 273 Y HA 0.429 4.981 4.550 0.003 0.000 0.276 273 Y C 1.217 177.108 175.900 -0.015 0.000 1.167 273 Y CA -0.537 57.554 58.100 -0.015 0.000 1.230 273 Y CB 0.009 38.538 38.460 0.116 0.000 1.144 273 Y HN 0.861 nan 8.280 nan 0.000 0.529 274 G N 0.216 108.647 108.800 -0.614 0.000 2.877 274 G HA2 0.264 4.226 3.960 0.003 0.000 0.279 274 G HA3 0.264 4.226 3.960 0.003 0.000 0.279 274 G C 0.150 175.114 174.900 0.107 0.000 1.431 274 G CA 0.021 44.996 45.100 -0.208 0.000 0.883 274 G HN 1.284 nan 8.290 nan 0.000 0.547 275 G N -1.937 106.981 108.800 0.198 0.000 2.705 275 G HA2 0.534 4.496 3.960 0.003 0.000 0.686 275 G HA3 0.534 4.496 3.960 0.003 0.000 0.686 275 G C 1.145 176.152 174.900 0.178 0.000 1.285 275 G CA 0.749 45.984 45.100 0.225 0.000 0.800 275 G HN 3.276 nan 8.290 nan 0.000 0.611 276 G N -0.503 108.399 108.800 0.171 0.000 2.663 276 G HA2 0.357 4.320 3.960 0.003 0.000 0.686 276 G HA3 0.357 4.320 3.960 0.003 0.000 0.686 276 G C -0.121 174.892 174.900 0.188 0.000 1.288 276 G CA 0.118 45.320 45.100 0.170 0.000 0.836 276 G HN 2.280 nan 8.290 nan 0.000 0.584 277 Y N 1.283 121.636 120.300 0.087 0.000 2.805 277 Y HA 0.293 4.845 4.550 0.004 0.000 0.331 277 Y C 1.707 177.660 175.900 0.089 0.000 1.241 277 Y CA 2.067 60.216 58.100 0.081 0.000 1.546 277 Y CB 0.401 38.900 38.460 0.064 0.000 1.248 277 Y HN 2.518 nan 8.280 nan 0.000 0.559 278 G N 3.160 111.652 108.800 -0.512 0.000 2.155 278 G HA2 -0.359 3.603 3.960 0.003 0.000 0.257 278 G HA3 -0.359 3.603 3.960 0.003 0.000 0.257 278 G C 0.838 175.720 174.900 -0.029 0.000 0.983 278 G CA 0.843 45.748 45.100 -0.325 0.000 0.676 278 G HN 1.308 nan 8.290 nan 0.000 0.528 279 S N -1.391 114.347 115.700 0.063 0.000 2.556 279 S HA 0.167 4.639 4.470 0.003 0.000 0.216 279 S C 1.973 176.699 174.600 0.210 0.000 0.970 279 S CA 1.313 59.635 58.200 0.203 0.000 0.912 279 S CB 0.008 63.384 63.200 0.294 0.000 0.790 279 S HN 0.425 nan 8.310 nan 0.000 0.504 280 T N 3.167 117.797 114.554 0.126 0.000 2.565 280 T HA -0.201 4.151 4.350 0.003 0.000 0.265 280 T C 1.893 176.738 174.700 0.242 0.000 1.082 280 T CA 2.015 64.213 62.100 0.164 0.000 1.173 280 T CB -0.494 68.401 68.868 0.045 0.000 0.864 280 T HN 0.347 nan 8.240 nan 0.000 0.425 281 Q N 0.744 120.650 119.800 0.176 0.000 2.084 281 Q HA 0.043 4.385 4.340 0.003 0.000 0.202 281 Q C 2.701 178.861 176.000 0.267 0.000 0.978 281 Q CA 1.698 57.655 55.803 0.257 0.000 0.844 281 Q CB -0.968 27.909 28.738 0.232 0.000 0.898 281 Q HN 0.618 nan 8.270 nan 0.000 0.426 282 A N 0.230 123.175 122.820 0.209 0.000 1.930 282 A HA -0.135 4.187 4.320 0.003 0.000 0.217 282 A C 2.314 180.054 177.584 0.260 0.000 1.175 282 A CA 1.887 54.005 52.037 0.134 0.000 0.627 282 A CB -0.664 18.302 19.000 -0.056 0.000 0.815 282 A HN 0.394 nan 8.150 nan 0.000 0.443 283 T N -1.049 113.744 114.554 0.399 0.000 2.701 283 T HA -0.079 4.273 4.350 0.003 0.000 0.263 283 T C 1.640 176.591 174.700 0.418 0.000 1.040 283 T CA 1.446 63.825 62.100 0.464 0.000 1.147 283 T CB -0.391 68.726 68.868 0.415 0.000 0.865 283 T HN 0.446 nan 8.240 nan 0.000 0.426 284 F N 1.544 121.653 119.950 0.265 0.000 2.102 284 F HA -0.126 4.403 4.527 0.003 0.000 0.298 284 F C 2.205 178.082 175.800 0.129 0.000 1.105 284 F CA 1.280 59.416 58.000 0.228 0.000 1.239 284 F CB -0.222 38.943 39.000 0.276 0.000 0.991 284 F HN -0.013 nan 8.300 nan 0.000 0.474 285 M N -0.519 119.231 119.600 0.251 0.000 2.099 285 M HA -0.134 4.348 4.480 0.003 0.000 0.262 285 M C 2.464 178.685 176.300 -0.132 0.000 1.067 285 M CA 1.219 56.504 55.300 -0.024 0.000 1.124 285 M CB -1.653 30.824 32.600 -0.205 0.000 1.353 285 M HN 0.191 nan 8.290 nan 0.000 0.410 286 V N 0.108 119.939 119.914 -0.139 0.000 2.332 286 V HA -0.270 3.852 4.120 0.003 0.000 0.248 286 V C 2.105 177.955 176.094 -0.406 0.000 1.055 286 V CA 1.892 64.014 62.300 -0.296 0.000 1.038 286 V CB -0.435 31.147 31.823 -0.402 0.000 0.651 286 V HN 0.267 nan 8.190 nan 0.000 0.450 287 F N -0.072 119.830 119.950 -0.081 0.000 2.416 287 F HA 0.025 4.554 4.527 0.003 0.000 0.296 287 F C 2.418 178.213 175.800 -0.007 0.000 1.099 287 F CA 1.453 59.374 58.000 -0.130 0.000 1.427 287 F CB -0.559 38.327 39.000 -0.191 0.000 1.079 287 F HN 0.242 nan 8.300 nan 0.000 0.536 288 Q N 0.601 120.398 119.800 -0.006 0.000 2.079 288 Q HA -0.130 4.212 4.340 0.003 0.000 0.200 288 Q C 2.308 178.344 176.000 0.060 0.000 0.974 288 Q CA 1.530 57.303 55.803 -0.050 0.000 0.840 288 Q CB -0.174 28.404 28.738 -0.267 0.000 0.898 288 Q HN 0.315 nan 8.270 nan 0.000 0.430 289 A N 0.932 123.742 122.820 -0.016 0.000 1.873 289 A HA -0.115 4.207 4.320 0.003 0.000 0.215 289 A C 2.066 179.730 177.584 0.133 0.000 1.186 289 A CA 1.149 53.185 52.037 -0.001 0.000 0.616 289 A CB -0.691 18.257 19.000 -0.087 0.000 0.823 289 A HN 0.451 nan 8.150 nan 0.000 0.442 290 L N -0.816 120.497 121.223 0.151 0.000 2.093 290 L HA -0.163 4.179 4.340 0.003 0.000 0.208 290 L C 3.096 180.256 176.870 0.483 0.000 1.085 290 L CA 0.925 55.953 54.840 0.314 0.000 0.755 290 L CB -0.565 41.633 42.059 0.232 0.000 0.904 290 L HN 0.451 nan 8.230 nan 0.000 0.435 291 A N -0.290 122.823 122.820 0.488 0.000 1.877 291 A HA -0.292 4.030 4.320 0.003 0.000 0.216 291 A C 2.210 179.915 177.584 0.202 0.000 1.186 291 A CA 1.885 54.125 52.037 0.337 0.000 0.620 291 A CB -0.566 18.641 19.000 0.345 0.000 0.822 291 A HN 0.369 nan 8.150 nan 0.000 0.443 292 Q N -1.407 118.529 119.800 0.227 0.000 2.096 292 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 292 Q C 1.831 177.943 176.000 0.186 0.000 0.982 292 Q CA 2.345 58.255 55.803 0.179 0.000 0.850 292 Q CB -0.649 28.182 28.738 0.155 0.000 0.901 292 Q HN 0.756 nan 8.270 nan 0.000 0.422 293 Y N 0.364 120.741 120.300 0.129 0.000 2.128 293 Y HA -0.260 4.292 4.550 0.003 0.000 0.284 293 Y C 1.977 177.944 175.900 0.112 0.000 1.154 293 Y CA 2.127 60.312 58.100 0.142 0.000 1.149 293 Y CB -0.308 38.239 38.460 0.145 0.000 0.976 293 Y HN 0.157 nan 8.280 nan 0.000 0.505 294 Q N 0.772 120.511 119.800 -0.102 0.000 2.135 294 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 294 Q C 2.303 178.186 176.000 -0.195 0.000 0.981 294 Q CA 1.977 57.642 55.803 -0.231 0.000 0.856 294 Q CB -0.417 28.270 28.738 -0.085 0.000 0.902 294 Q HN 0.587 nan 8.270 nan 0.000 0.425 295 K N 0.226 120.572 120.400 -0.090 0.000 2.062 295 K HA -0.140 4.182 4.320 0.003 0.000 0.205 295 K C 1.055 177.621 176.600 -0.055 0.000 1.051 295 K CA 1.507 57.757 56.287 -0.061 0.000 0.941 295 K CB 0.268 32.764 32.500 -0.006 0.000 0.719 295 K HN 0.048 nan 8.250 nan 0.000 0.440 296 D N 0.537 120.927 120.400 -0.017 0.000 2.320 296 D HA 0.060 4.702 4.640 0.003 0.000 0.228 296 D C 0.297 176.545 176.300 -0.087 0.000 0.978 296 D CA 0.665 54.685 54.000 0.034 0.000 0.905 296 D CB -0.687 40.238 40.800 0.208 0.000 1.051 296 D HN 0.273 nan 8.370 nan 0.000 0.471 297 A N 2.657 125.418 122.820 -0.097 0.000 2.622 297 A HA 0.065 4.387 4.320 0.003 0.000 0.235 297 A C -1.832 175.489 177.584 -0.439 0.000 1.013 297 A CA -0.300 51.556 52.037 -0.303 0.000 0.765 297 A CB -0.696 18.084 19.000 -0.368 0.000 0.921 297 A HN 0.039 nan 8.150 nan 0.000 0.506 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 62.870 63.100 -0.384 0.000 0.800 298 P CB 0.000 31.456 31.700 -0.407 0.000 0.726