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 3ne2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTMTLAKRFT AEVVGTFILV FFGPGAAVIT LMIANGADKP NEFNIGIGAL DATA SEQUENCE GGLGDWFAIG MAFALAIAAV IYSLGRISGA HINPAVTIAL WSIGRFPGRE DATA SEQUENCE VVPYIVAQFI GAALGSLLFL ACVGPAAATV GGLGATAPFP GIGYGQAILT DATA SEQUENCE EAIGTFLLML VIMGVAVDER APPGFAGLVI GLTVGGIITT IGNITGSSLN DATA SEQUENCE PARTFGPYLG DSLMGINLWQ YFPIYVIGPI VGAVAAAWLY NYLAKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 T N 2.402 116.980 114.554 0.040 0.000 2.782 2 T HA 0.402 4.760 4.350 0.013 0.000 0.298 2 T C 0.427 175.159 174.700 0.053 0.000 0.944 2 T CA -0.096 62.035 62.100 0.050 0.000 1.001 2 T CB 0.372 69.267 68.868 0.045 0.000 0.932 2 T HN 0.171 nan 8.240 nan 0.000 0.524 3 M N 2.484 122.123 119.600 0.065 0.000 2.242 3 M HA 0.179 4.667 4.480 0.013 0.000 0.344 3 M C 1.236 177.578 176.300 0.071 0.000 1.140 3 M CA -0.406 54.931 55.300 0.063 0.000 1.160 3 M CB 0.402 33.043 32.600 0.068 0.000 1.491 3 M HN 0.566 nan 8.290 nan 0.000 0.459 4 T N 1.233 115.823 114.554 0.060 0.000 2.939 4 T HA 0.005 4.362 4.350 0.013 0.000 0.319 4 T C 1.274 176.028 174.700 0.090 0.000 1.082 4 T CA -0.284 61.852 62.100 0.060 0.000 1.133 4 T CB 0.323 69.217 68.868 0.043 0.000 1.019 4 T HN 0.587 nan 8.240 nan 0.000 0.548 5 L N 5.044 126.323 121.223 0.093 0.000 2.081 5 L HA 0.024 4.371 4.340 0.013 0.000 0.212 5 L C 2.679 179.650 176.870 0.168 0.000 1.080 5 L CA 2.626 57.554 54.840 0.147 0.000 0.754 5 L CB -1.331 40.796 42.059 0.113 0.000 0.893 5 L HN 0.906 nan 8.230 nan 0.000 0.433 6 A N -0.752 122.125 122.820 0.096 0.000 1.948 6 A HA -0.278 4.050 4.320 0.013 0.000 0.220 6 A C 2.386 180.051 177.584 0.134 0.000 1.177 6 A CA 2.244 54.325 52.037 0.074 0.000 0.636 6 A CB -0.539 18.474 19.000 0.022 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.449 7 K N -1.162 119.306 120.400 0.113 0.000 2.243 7 K HA 0.030 4.358 4.320 0.013 0.000 0.201 7 K C 2.212 178.879 176.600 0.112 0.000 1.051 7 K CA 0.704 57.053 56.287 0.102 0.000 0.970 7 K CB -0.030 32.514 32.500 0.073 0.000 0.755 7 K HN 0.401 nan 8.250 nan 0.000 0.465 8 R N -0.382 120.207 120.500 0.147 0.000 2.119 8 R HA -0.047 4.301 4.340 0.013 0.000 0.222 8 R C 2.006 178.326 176.300 0.034 0.000 1.088 8 R CA 0.855 57.035 56.100 0.133 0.000 0.984 8 R CB -0.204 30.259 30.300 0.271 0.000 0.884 8 R HN 0.130 nan 8.270 nan 0.000 0.447 9 F N 1.900 121.840 119.950 -0.016 0.000 2.051 9 F HA -0.264 4.269 4.527 0.010 0.000 0.296 9 F C 2.579 178.333 175.800 -0.076 0.000 1.122 9 F CA 2.173 60.132 58.000 -0.069 0.000 1.201 9 F CB -0.482 38.521 39.000 0.005 0.000 0.978 9 F HN 0.012 nan 8.300 nan 0.000 0.472 10 T N -1.387 113.295 114.554 0.212 0.000 2.915 10 T HA -0.043 4.315 4.350 0.013 0.000 0.269 10 T C 2.024 176.711 174.700 -0.022 0.000 1.071 10 T CA 0.853 63.015 62.100 0.103 0.000 1.132 10 T CB -0.942 68.008 68.868 0.136 0.000 0.878 10 T HN 0.304 nan 8.240 nan 0.000 0.479 11 A N 1.799 124.602 122.820 -0.030 0.000 1.898 11 A HA -0.039 4.289 4.320 0.013 0.000 0.216 11 A C 2.456 179.970 177.584 -0.118 0.000 1.181 11 A CA 1.207 53.215 52.037 -0.049 0.000 0.620 11 A CB -0.475 18.515 19.000 -0.016 0.000 0.819 11 A HN 0.423 nan 8.150 nan 0.000 0.442 12 E N -0.056 119.991 120.200 -0.255 0.000 2.204 12 E HA -0.082 4.276 4.350 0.013 0.000 0.194 12 E C 2.171 178.616 176.600 -0.258 0.000 0.989 12 E CA 1.030 57.224 56.400 -0.344 0.000 0.824 12 E CB -0.372 28.935 29.700 -0.656 0.000 0.756 12 E HN 0.414 nan 8.360 nan 0.000 0.477 13 V N 0.796 120.545 119.914 -0.275 0.000 2.229 13 V HA -0.214 3.913 4.120 0.013 0.000 0.243 13 V C 2.548 178.644 176.094 0.002 0.000 1.042 13 V CA 1.429 63.639 62.300 -0.151 0.000 1.000 13 V CB -0.649 31.086 31.823 -0.147 0.000 0.637 13 V HN 0.059 nan 8.190 nan 0.000 0.446 14 V N 1.022 120.929 119.914 -0.011 0.000 2.568 14 V HA -0.206 3.921 4.120 0.013 0.000 0.253 14 V C 2.483 178.666 176.094 0.149 0.000 1.072 14 V CA 2.099 64.429 62.300 0.049 0.000 1.084 14 V CB -1.423 30.397 31.823 -0.005 0.000 0.676 14 V HN 0.637 nan 8.190 nan 0.000 0.469 15 G N -0.265 108.576 108.800 0.069 0.000 2.395 15 G HA2 -0.163 3.805 3.960 0.013 0.000 0.214 15 G HA3 -0.163 3.805 3.960 0.013 0.000 0.214 15 G C 1.636 176.589 174.900 0.088 0.000 1.177 15 G CA 1.209 46.349 45.100 0.065 0.000 0.794 15 G HN 0.490 nan 8.290 nan 0.000 0.532 16 T N 0.833 115.432 114.554 0.074 0.000 2.995 16 T HA -0.024 4.333 4.350 0.013 0.000 0.269 16 T C 1.852 176.631 174.700 0.131 0.000 1.091 16 T CA 0.701 62.847 62.100 0.077 0.000 1.128 16 T CB -0.188 68.705 68.868 0.041 0.000 0.891 16 T HN 0.286 nan 8.240 nan 0.000 0.492 17 F N 1.917 121.899 119.950 0.053 0.000 2.075 17 F HA -0.043 4.491 4.527 0.012 0.000 0.297 17 F C 1.851 177.755 175.800 0.172 0.000 1.113 17 F CA 1.162 59.224 58.000 0.104 0.000 1.218 17 F CB -0.403 38.645 39.000 0.080 0.000 0.984 17 F HN 0.027 nan 8.300 nan 0.000 0.472 18 I N -0.068 120.538 120.570 0.060 0.000 2.315 18 I HA -0.241 3.937 4.170 0.013 0.000 0.248 18 I C 2.288 178.443 176.117 0.063 0.000 1.117 18 I CA 0.886 62.214 61.300 0.046 0.000 1.404 18 I CB -0.504 37.571 38.000 0.125 0.000 1.071 18 I HN 0.308 nan 8.210 nan 0.000 0.419 19 L N 0.949 122.188 121.223 0.026 0.000 1.989 19 L HA -0.179 4.169 4.340 0.013 0.000 0.211 19 L C 2.435 179.253 176.870 -0.086 0.000 1.071 19 L CA 2.271 57.110 54.840 -0.002 0.000 0.749 19 L CB -0.666 41.422 42.059 0.048 0.000 0.890 19 L HN 0.260 nan 8.230 nan 0.000 0.431 20 V N -3.498 116.371 119.914 -0.075 0.000 3.129 20 V HA -0.090 4.038 4.120 0.013 0.000 0.259 20 V C 2.258 178.199 176.094 -0.255 0.000 1.116 20 V CA 1.200 63.413 62.300 -0.144 0.000 1.127 20 V CB -1.320 30.462 31.823 -0.069 0.000 0.742 20 V HN 0.441 nan 8.190 nan 0.000 0.474 21 F N 1.139 120.856 119.950 -0.388 0.000 2.098 21 F HA 0.117 4.653 4.527 0.014 0.000 0.294 21 F C 1.918 177.425 175.800 -0.489 0.000 1.107 21 F CA 1.849 59.572 58.000 -0.463 0.000 1.234 21 F CB -0.175 38.419 39.000 -0.676 0.000 1.002 21 F HN 0.150 nan 8.300 nan 0.000 0.472 22 F N -0.070 119.832 119.950 -0.080 0.000 2.262 22 F HA 0.176 4.712 4.527 0.014 0.000 0.292 22 F C 2.530 178.051 175.800 -0.465 0.000 1.081 22 F CA 0.874 58.797 58.000 -0.129 0.000 1.355 22 F CB -1.224 37.757 39.000 -0.032 0.000 1.069 22 F HN 0.032 nan 8.300 nan 0.000 0.506 23 G N 1.372 109.833 108.800 -0.566 0.000 2.604 23 G HA2 -0.206 3.762 3.960 0.013 0.000 0.216 23 G HA3 -0.206 3.762 3.960 0.013 0.000 0.216 23 G C -0.900 173.282 174.900 -1.197 0.000 1.265 23 G CA 0.833 44.968 45.100 -1.608 0.000 0.804 23 G HN 0.170 nan 8.290 nan 0.000 0.579 24 P HA 0.060 nan 4.420 nan 0.000 0.230 24 P C 1.874 178.819 177.300 -0.591 0.000 1.158 24 P CA 1.296 64.180 63.100 -0.360 0.000 0.769 24 P CB -0.276 31.277 31.700 -0.246 0.000 0.807 25 G N 0.488 108.743 108.800 -0.909 0.000 2.408 25 G HA2 -0.218 3.749 3.960 0.013 0.000 0.217 25 G HA3 -0.218 3.749 3.960 0.013 0.000 0.217 25 G C 1.607 176.143 174.900 -0.607 0.000 1.150 25 G CA 0.785 44.999 45.100 -1.476 0.000 0.776 25 G HN 0.299 nan 8.290 nan 0.000 0.542 26 A N 1.285 123.905 122.820 -0.334 0.000 1.902 26 A HA 0.278 4.606 4.320 0.013 0.000 0.217 26 A C 2.831 180.334 177.584 -0.136 0.000 1.181 26 A CA 2.169 54.122 52.037 -0.141 0.000 0.623 26 A CB -0.836 18.120 19.000 -0.074 0.000 0.818 26 A HN 0.764 nan 8.150 nan 0.000 0.443 27 A N -0.446 122.286 122.820 -0.147 0.000 1.908 27 A HA -0.067 4.260 4.320 0.013 0.000 0.218 27 A C 2.251 179.742 177.584 -0.155 0.000 1.181 27 A CA 1.986 53.944 52.037 -0.132 0.000 0.627 27 A CB -1.047 17.925 19.000 -0.047 0.000 0.818 27 A HN 0.412 nan 8.150 nan 0.000 0.445 28 V N 0.469 120.268 119.914 -0.192 0.000 2.261 28 V HA -0.259 3.869 4.120 0.013 0.000 0.246 28 V C 2.444 178.505 176.094 -0.055 0.000 1.047 28 V CA 1.888 64.113 62.300 -0.126 0.000 1.015 28 V CB -0.624 31.125 31.823 -0.124 0.000 0.642 28 V HN 0.533 nan 8.190 nan 0.000 0.446 29 I N 0.205 120.760 120.570 -0.025 0.000 2.286 29 I HA -0.194 3.984 4.170 0.013 0.000 0.248 29 I C 2.526 178.618 176.117 -0.042 0.000 1.115 29 I CA 1.819 63.120 61.300 0.002 0.000 1.392 29 I CB -1.514 36.511 38.000 0.041 0.000 1.065 29 I HN 0.386 nan 8.210 nan 0.000 0.418 30 T N 1.830 116.336 114.554 -0.079 0.000 2.622 30 T HA -0.193 4.164 4.350 0.013 0.000 0.266 30 T C 2.142 176.781 174.700 -0.103 0.000 1.047 30 T CA 1.347 63.383 62.100 -0.107 0.000 1.159 30 T CB -0.532 68.228 68.868 -0.179 0.000 0.863 30 T HN 0.229 nan 8.240 nan 0.000 0.422 31 L N 0.037 121.193 121.223 -0.112 0.000 2.042 31 L HA -0.120 4.228 4.340 0.013 0.000 0.210 31 L C 2.803 179.633 176.870 -0.067 0.000 1.076 31 L CA 1.395 56.178 54.840 -0.096 0.000 0.749 31 L CB -0.492 41.508 42.059 -0.098 0.000 0.893 31 L HN 0.317 nan 8.230 nan 0.000 0.432 32 M N -0.318 119.249 119.600 -0.054 0.000 2.086 32 M HA -0.210 4.278 4.480 0.013 0.000 0.261 32 M C 2.350 178.628 176.300 -0.037 0.000 1.067 32 M CA 1.931 57.207 55.300 -0.039 0.000 1.116 32 M CB -0.380 32.204 32.600 -0.026 0.000 1.348 32 M HN 0.344 nan 8.290 nan 0.000 0.407 33 I N -2.290 118.257 120.570 -0.037 0.000 2.546 33 I HA 0.005 4.183 4.170 0.013 0.000 0.255 33 I C 2.107 178.203 176.117 -0.034 0.000 1.163 33 I CA 1.297 62.577 61.300 -0.032 0.000 1.457 33 I CB -0.489 37.495 38.000 -0.027 0.000 1.092 33 I HN 0.067 nan 8.210 nan 0.000 0.434 34 A N 1.192 123.985 122.820 -0.045 0.000 2.251 34 A HA 0.047 4.375 4.320 0.013 0.000 0.209 34 A C 0.953 178.513 177.584 -0.039 0.000 1.187 34 A CA 0.042 52.053 52.037 -0.044 0.000 0.823 34 A CB -0.833 18.130 19.000 -0.061 0.000 0.846 34 A HN 0.555 nan 8.150 nan 0.000 0.486 35 N N 0.668 119.345 118.700 -0.039 0.000 2.429 35 N HA 0.321 5.068 4.740 0.013 0.000 0.271 35 N C 1.004 176.498 175.510 -0.027 0.000 1.272 35 N CA 1.544 54.573 53.050 -0.035 0.000 0.921 35 N CB 0.079 38.544 38.487 -0.036 0.000 1.128 35 N HN 0.502 nan 8.380 nan 0.000 0.481 36 G N 1.614 110.400 108.800 -0.023 0.000 2.428 36 G HA2 -0.105 3.863 3.960 0.013 0.000 0.199 36 G HA3 -0.105 3.863 3.960 0.013 0.000 0.199 36 G C 0.199 175.090 174.900 -0.014 0.000 1.005 36 G CA 0.024 45.114 45.100 -0.017 0.000 0.671 36 G HN 0.927 nan 8.290 nan 0.000 0.485 37 A N 0.669 123.480 122.820 -0.015 0.000 2.406 37 A HA 0.505 4.832 4.320 0.013 0.000 0.243 37 A C 0.128 177.708 177.584 -0.006 0.000 1.082 37 A CA 0.250 52.281 52.037 -0.011 0.000 0.786 37 A CB 0.146 19.138 19.000 -0.013 0.000 1.029 37 A HN 0.238 nan 8.150 nan 0.000 0.495 38 D N 1.536 121.936 120.400 -0.000 0.000 2.389 38 D HA 0.351 4.999 4.640 0.013 0.000 0.263 38 D C 0.629 176.935 176.300 0.010 0.000 1.255 38 D CA 0.905 54.908 54.000 0.006 0.000 0.914 38 D CB 0.318 41.123 40.800 0.009 0.000 1.116 38 D HN 0.630 nan 8.370 nan 0.000 0.502 39 K N 3.935 124.343 120.400 0.013 0.000 2.250 39 K HA 0.237 4.565 4.320 0.013 0.000 0.280 39 K C -1.446 175.176 176.600 0.036 0.000 1.098 39 K CA -1.201 55.100 56.287 0.023 0.000 0.916 39 K CB 0.321 32.833 32.500 0.020 0.000 1.209 39 K HN 0.314 nan 8.250 nan 0.000 0.461 40 P HA -0.058 nan 4.420 nan 0.000 0.245 40 P C -0.491 176.845 177.300 0.060 0.000 1.212 40 P CA 0.583 63.711 63.100 0.046 0.000 0.774 40 P CB 0.044 31.771 31.700 0.046 0.000 0.999 41 N N -1.195 117.553 118.700 0.081 0.000 3.106 41 N HA -0.002 4.746 4.740 0.013 0.000 0.253 41 N C 0.545 176.127 175.510 0.120 0.000 1.506 41 N CA -0.577 52.531 53.050 0.097 0.000 0.876 41 N CB 0.928 39.482 38.487 0.111 0.000 1.452 41 N HN -0.244 nan 8.380 nan 0.000 0.542 42 E N -0.134 120.147 120.200 0.135 0.000 2.106 42 E HA -0.073 4.284 4.350 0.013 0.000 0.192 42 E C 1.249 177.984 176.600 0.224 0.000 0.984 42 E CA 0.794 57.280 56.400 0.145 0.000 0.806 42 E CB -0.162 29.616 29.700 0.130 0.000 0.750 42 E HN 0.497 nan 8.360 nan 0.000 0.458 43 F N 1.237 121.244 119.950 0.096 0.000 2.269 43 F HA -0.104 4.431 4.527 0.013 0.000 0.301 43 F C 1.043 176.962 175.800 0.198 0.000 1.082 43 F CA 0.358 58.447 58.000 0.148 0.000 1.360 43 F CB 0.252 39.320 39.000 0.113 0.000 1.041 43 F HN -0.052 nan 8.300 nan 0.000 0.512 44 N N 1.564 120.367 118.700 0.172 0.000 2.406 44 N HA 0.077 4.825 4.740 0.013 0.000 0.251 44 N C 0.212 175.760 175.510 0.062 0.000 1.069 44 N CA -0.033 53.068 53.050 0.085 0.000 0.947 44 N CB 0.766 39.308 38.487 0.092 0.000 1.111 44 N HN 0.427 nan 8.380 nan 0.000 0.497 45 I N 0.782 121.384 120.570 0.054 0.000 3.891 45 I HA 0.478 4.656 4.170 0.013 0.000 0.331 45 I C 1.067 177.168 176.117 -0.026 0.000 1.406 45 I CA -0.186 61.118 61.300 0.008 0.000 1.139 45 I CB 0.344 38.323 38.000 -0.035 0.000 1.056 45 I HN 0.554 nan 8.210 nan 0.000 0.399 46 G N 1.699 110.480 108.800 -0.031 0.000 2.436 46 G HA2 -0.167 3.801 3.960 0.013 0.000 0.204 46 G HA3 -0.167 3.801 3.960 0.013 0.000 0.204 46 G C 0.122 174.954 174.900 -0.113 0.000 1.026 46 G CA -0.204 44.859 45.100 -0.063 0.000 0.658 46 G HN 0.320 nan 8.290 nan 0.000 0.499 47 I N 2.435 122.901 120.570 -0.174 0.000 2.517 47 I HA 0.402 4.579 4.170 0.013 0.000 0.285 47 I C 1.648 177.604 176.117 -0.268 0.000 1.106 47 I CA 1.720 62.808 61.300 -0.353 0.000 1.402 47 I CB 0.782 38.359 38.000 -0.706 0.000 1.399 47 I HN 1.087 nan 8.210 nan 0.000 0.535 48 G N 4.268 112.940 108.800 -0.213 0.000 2.232 48 G HA2 -0.307 3.661 3.960 0.013 0.000 0.226 48 G HA3 -0.307 3.661 3.960 0.013 0.000 0.226 48 G C 1.110 175.991 174.900 -0.030 0.000 0.996 48 G CA 0.371 45.425 45.100 -0.077 0.000 0.626 48 G HN 0.755 nan 8.290 nan 0.000 0.509 49 A N 0.100 122.894 122.820 -0.044 0.000 1.883 49 A HA 0.267 4.595 4.320 0.013 0.000 0.217 49 A C 2.408 179.984 177.584 -0.014 0.000 1.186 49 A CA 2.108 54.133 52.037 -0.019 0.000 0.624 49 A CB -0.345 18.639 19.000 -0.028 0.000 0.822 49 A HN 0.852 nan 8.150 nan 0.000 0.444 50 L N -2.398 118.810 121.223 -0.025 0.000 2.286 50 L HA 0.174 4.522 4.340 0.013 0.000 0.203 50 L C 2.227 179.093 176.870 -0.006 0.000 1.068 50 L CA 0.787 55.618 54.840 -0.015 0.000 0.811 50 L CB -0.091 41.956 42.059 -0.021 0.000 0.989 50 L HN 0.465 nan 8.230 nan 0.000 0.467 51 G N -0.863 107.930 108.800 -0.012 0.000 3.575 51 G HA2 0.424 4.392 3.960 0.013 0.000 0.273 51 G HA3 0.424 4.392 3.960 0.013 0.000 0.273 51 G C 0.841 175.755 174.900 0.023 0.000 1.053 51 G CA 0.359 45.463 45.100 0.007 0.000 0.803 51 G HN 0.417 nan 8.290 nan 0.000 0.528 52 G N 0.574 109.387 108.800 0.020 0.000 2.581 52 G HA2 -0.316 3.651 3.960 0.013 0.000 0.291 52 G HA3 -0.316 3.651 3.960 0.013 0.000 0.291 52 G C 1.015 175.964 174.900 0.082 0.000 1.277 52 G CA 0.345 45.474 45.100 0.050 0.000 0.959 52 G HN 0.768 nan 8.290 nan 0.000 0.554 53 L N 1.898 123.198 121.223 0.128 0.000 2.265 53 L HA 0.216 4.564 4.340 0.013 0.000 0.215 53 L C 2.993 179.993 176.870 0.217 0.000 1.117 53 L CA 2.895 57.861 54.840 0.210 0.000 0.782 53 L CB -0.828 41.328 42.059 0.163 0.000 0.914 53 L HN 0.960 nan 8.230 nan 0.000 0.441 54 G N -1.107 107.782 108.800 0.148 0.000 2.475 54 G HA2 -0.298 3.670 3.960 0.013 0.000 0.220 54 G HA3 -0.298 3.670 3.960 0.013 0.000 0.220 54 G C 1.287 176.290 174.900 0.172 0.000 1.125 54 G CA 0.921 46.126 45.100 0.174 0.000 0.755 54 G HN 0.380 nan 8.290 nan 0.000 0.565 55 D N -0.050 120.396 120.400 0.076 0.000 2.117 55 D HA -0.088 4.560 4.640 0.013 0.000 0.197 55 D C 2.084 178.374 176.300 -0.017 0.000 0.987 55 D CA 0.641 54.622 54.000 -0.033 0.000 0.829 55 D CB -0.318 40.379 40.800 -0.172 0.000 0.961 55 D HN 0.607 nan 8.370 nan 0.000 0.460 56 W N 0.113 121.452 121.300 0.065 0.000 2.388 56 W HA -0.143 4.524 4.660 0.012 0.000 0.294 56 W C 2.170 178.753 176.519 0.107 0.000 1.212 56 W CA 0.034 57.412 57.345 0.056 0.000 1.271 56 W CB -0.385 29.087 29.460 0.020 0.000 1.126 56 W HN -0.084 nan 8.180 nan 0.000 0.535 57 F N 0.985 121.080 119.950 0.242 0.000 2.146 57 F HA -0.107 4.428 4.527 0.013 0.000 0.298 57 F C 2.273 178.151 175.800 0.131 0.000 1.096 57 F CA 1.701 59.793 58.000 0.154 0.000 1.275 57 F CB -0.955 38.108 39.000 0.105 0.000 1.008 57 F HN -0.153 nan 8.300 nan 0.000 0.480 58 A N 1.113 123.979 122.820 0.076 0.000 1.884 58 A HA -0.244 4.084 4.320 0.013 0.000 0.219 58 A C 2.349 179.908 177.584 -0.041 0.000 1.197 58 A CA 2.434 54.450 52.037 -0.035 0.000 0.637 58 A CB -1.382 17.634 19.000 0.027 0.000 0.827 58 A HN 0.492 nan 8.150 nan 0.000 0.450 59 I N -0.520 120.082 120.570 0.053 0.000 2.226 59 I HA -0.214 3.964 4.170 0.013 0.000 0.245 59 I C 2.711 178.976 176.117 0.247 0.000 1.100 59 I CA 1.166 62.553 61.300 0.143 0.000 1.374 59 I CB -0.697 37.415 38.000 0.188 0.000 1.057 59 I HN 0.429 nan 8.210 nan 0.000 0.413 60 G N 0.615 109.518 108.800 0.170 0.000 2.450 60 G HA2 -0.223 3.745 3.960 0.013 0.000 0.220 60 G HA3 -0.223 3.745 3.960 0.013 0.000 0.220 60 G C 1.628 176.537 174.900 0.016 0.000 1.130 60 G CA 0.553 45.712 45.100 0.097 0.000 0.760 60 G HN 0.138 nan 8.290 nan 0.000 0.557 61 M N 0.898 120.385 119.600 -0.189 0.000 2.236 61 M HA 0.223 4.710 4.480 0.013 0.000 0.266 61 M C 3.008 179.271 176.300 -0.061 0.000 1.070 61 M CA 0.846 56.008 55.300 -0.229 0.000 1.137 61 M CB -1.207 31.100 32.600 -0.488 0.000 1.378 61 M HN 0.294 nan 8.290 nan 0.000 0.426 62 A N 0.145 122.955 122.820 -0.017 0.000 1.892 62 A HA -0.206 4.121 4.320 0.013 0.000 0.218 62 A C 2.094 179.682 177.584 0.007 0.000 1.188 62 A CA 1.685 53.727 52.037 0.007 0.000 0.631 62 A CB -1.108 17.893 19.000 0.001 0.000 0.822 62 A HN 0.350 nan 8.150 nan 0.000 0.447 63 F N -0.038 119.903 119.950 -0.015 0.000 2.051 63 F HA -0.132 4.402 4.527 0.012 0.000 0.296 63 F C 2.877 178.663 175.800 -0.023 0.000 1.122 63 F CA 1.513 59.508 58.000 -0.009 0.000 1.201 63 F CB -0.621 38.374 39.000 -0.008 0.000 0.978 63 F HN 0.268 nan 8.300 nan 0.000 0.472 64 A N 0.155 123.078 122.820 0.172 0.000 1.865 64 A HA -0.169 4.158 4.320 0.013 0.000 0.217 64 A C 2.193 179.806 177.584 0.049 0.000 1.191 64 A CA 1.781 53.869 52.037 0.085 0.000 0.623 64 A CB -1.226 17.799 19.000 0.042 0.000 0.826 64 A HN 0.400 nan 8.150 nan 0.000 0.444 65 L N -0.886 120.347 121.223 0.018 0.000 2.141 65 L HA -0.133 4.215 4.340 0.013 0.000 0.209 65 L C 3.020 179.871 176.870 -0.032 0.000 1.094 65 L CA 0.828 55.667 54.840 -0.000 0.000 0.763 65 L CB -0.528 41.519 42.059 -0.020 0.000 0.908 65 L HN 0.443 nan 8.230 nan 0.000 0.437 66 A N 0.553 123.337 122.820 -0.061 0.000 1.873 66 A HA -0.154 4.174 4.320 0.013 0.000 0.215 66 A C 2.231 179.786 177.584 -0.049 0.000 1.186 66 A CA 1.386 53.350 52.037 -0.122 0.000 0.616 66 A CB -0.611 18.302 19.000 -0.145 0.000 0.823 66 A HN 0.296 nan 8.150 nan 0.000 0.442 67 I N -0.074 120.501 120.570 0.008 0.000 2.163 67 I HA -0.334 3.844 4.170 0.013 0.000 0.243 67 I C 2.990 179.107 176.117 -0.000 0.000 1.085 67 I CA 1.187 62.501 61.300 0.022 0.000 1.347 67 I CB -0.327 37.706 38.000 0.054 0.000 1.044 67 I HN 0.375 nan 8.210 nan 0.000 0.408 68 A N 0.678 123.509 122.820 0.018 0.000 1.858 68 A HA -0.215 4.113 4.320 0.013 0.000 0.216 68 A C 2.571 180.218 177.584 0.105 0.000 1.190 68 A CA 2.017 54.080 52.037 0.042 0.000 0.617 68 A CB -1.075 18.001 19.000 0.126 0.000 0.827 68 A HN 0.437 nan 8.150 nan 0.000 0.443 69 A N -0.638 122.233 122.820 0.084 0.000 1.927 69 A HA -0.101 4.227 4.320 0.013 0.000 0.220 69 A C 2.274 179.891 177.584 0.055 0.000 1.185 69 A CA 2.125 54.203 52.037 0.069 0.000 0.639 69 A CB -1.077 17.900 19.000 -0.039 0.000 0.820 69 A HN 0.440 nan 8.150 nan 0.000 0.451 70 V N 0.163 120.084 119.914 0.012 0.000 2.261 70 V HA -0.277 3.850 4.120 0.013 0.000 0.246 70 V C 2.446 178.542 176.094 0.003 0.000 1.047 70 V CA 2.060 64.365 62.300 0.009 0.000 1.015 70 V CB -0.670 31.156 31.823 0.005 0.000 0.642 70 V HN 0.591 nan 8.190 nan 0.000 0.446 71 I N -1.054 119.489 120.570 -0.045 0.000 2.118 71 I HA -0.318 3.860 4.170 0.013 0.000 0.241 71 I C 2.448 178.507 176.117 -0.097 0.000 1.070 71 I CA 2.087 63.319 61.300 -0.113 0.000 1.327 71 I CB -0.558 37.294 38.000 -0.245 0.000 1.034 71 I HN 0.276 nan 8.210 nan 0.000 0.405 72 Y N 1.147 121.442 120.300 -0.009 0.000 2.403 72 Y HA -0.218 4.338 4.550 0.009 0.000 0.291 72 Y C 2.892 178.784 175.900 -0.012 0.000 1.143 72 Y CA 1.481 59.571 58.100 -0.016 0.000 1.257 72 Y CB -0.555 37.887 38.460 -0.029 0.000 0.984 72 Y HN 0.319 nan 8.280 nan 0.000 0.550 73 S N -2.249 113.529 115.700 0.130 0.000 2.468 73 S HA 0.050 4.528 4.470 0.013 0.000 0.226 73 S C 1.415 176.046 174.600 0.053 0.000 1.051 73 S CA 0.436 58.681 58.200 0.076 0.000 0.943 73 S CB -0.286 62.944 63.200 0.049 0.000 0.810 73 S HN 0.219 nan 8.310 nan 0.000 0.509 74 L N 1.512 122.761 121.223 0.042 0.000 2.672 74 L HA 0.502 4.849 4.340 0.013 0.000 0.236 74 L C 2.368 179.263 176.870 0.042 0.000 1.092 74 L CA 0.690 55.551 54.840 0.036 0.000 0.887 74 L CB -0.780 41.295 42.059 0.026 0.000 1.168 74 L HN 0.414 nan 8.230 nan 0.000 0.502 75 G N -0.032 108.787 108.800 0.031 0.000 2.513 75 G HA2 -0.323 3.645 3.960 0.013 0.000 0.219 75 G HA3 -0.323 3.645 3.960 0.013 0.000 0.219 75 G C 1.730 176.666 174.900 0.060 0.000 1.160 75 G CA 0.743 45.864 45.100 0.036 0.000 0.767 75 G HN 0.256 nan 8.290 nan 0.000 0.571 76 R N -0.444 120.088 120.500 0.053 0.000 2.261 76 R HA -0.013 4.335 4.340 0.013 0.000 0.236 76 R C 2.272 178.614 176.300 0.071 0.000 1.141 76 R CA 0.896 57.032 56.100 0.060 0.000 1.001 76 R CB -0.219 30.113 30.300 0.053 0.000 0.866 76 R HN 0.476 nan 8.270 nan 0.000 0.468 77 I N -1.319 119.295 120.570 0.074 0.000 2.726 77 I HA -0.140 4.038 4.170 0.013 0.000 0.243 77 I C 2.102 178.288 176.117 0.115 0.000 1.082 77 I CA 0.847 62.196 61.300 0.081 0.000 1.447 77 I CB 0.077 38.113 38.000 0.060 0.000 1.250 77 I HN 0.041 nan 8.210 nan 0.000 0.453 78 S N -0.360 115.410 115.700 0.116 0.000 2.517 78 S HA 0.310 4.787 4.470 0.013 0.000 0.214 78 S C 1.573 176.340 174.600 0.279 0.000 0.991 78 S CA 0.456 58.758 58.200 0.170 0.000 0.906 78 S CB 0.920 64.117 63.200 -0.004 0.000 0.789 78 S HN 0.615 nan 8.310 nan 0.000 0.513 79 G N 1.166 110.107 108.800 0.236 0.000 2.213 79 G HA2 0.072 4.040 3.960 0.013 0.000 0.226 79 G HA3 0.072 4.040 3.960 0.013 0.000 0.226 79 G C 0.594 175.656 174.900 0.269 0.000 0.992 79 G CA 0.166 45.451 45.100 0.308 0.000 0.632 79 G HN 1.810 nan 8.290 nan 0.000 0.511 80 A N -0.642 122.299 122.820 0.202 0.000 2.610 80 A HA -0.248 4.079 4.320 0.013 0.000 0.299 80 A C 1.093 178.765 177.584 0.147 0.000 1.487 80 A CA 2.128 54.230 52.037 0.109 0.000 0.743 80 A CB -2.389 16.631 19.000 0.034 0.000 1.070 80 A HN 1.195 nan 8.150 nan 0.000 0.439 81 H N 0.441 119.502 119.070 -0.015 0.000 2.333 81 H HA -0.030 4.533 4.556 0.011 0.000 0.302 81 H C 1.832 177.146 175.328 -0.024 0.000 1.075 81 H CA 1.084 57.122 56.048 -0.016 0.000 1.348 81 H CB -0.139 29.636 29.762 0.022 0.000 1.393 81 H HN 1.439 nan 8.280 nan 0.000 0.509 82 I N 0.032 120.657 120.570 0.091 0.000 6.043 82 I HA -0.329 3.849 4.170 0.013 0.000 0.132 82 I C -0.517 175.636 176.117 0.059 0.000 1.696 82 I CA 0.802 62.126 61.300 0.039 0.000 2.423 82 I CB -1.546 36.474 38.000 0.034 0.000 3.182 82 I HN 0.326 nan 8.210 nan 0.000 0.278 83 N N 0.493 119.247 118.700 0.090 0.000 2.718 83 N HA 0.322 5.069 4.740 0.013 0.000 0.260 83 N C -2.500 173.085 175.510 0.126 0.000 1.089 83 N CA -1.290 51.814 53.050 0.090 0.000 1.021 83 N CB 1.924 40.447 38.487 0.060 0.000 1.618 83 N HN -0.268 nan 8.380 nan 0.000 0.554 84 P HA 0.065 nan 4.420 nan 0.000 0.220 84 P C 1.071 178.451 177.300 0.134 0.000 1.152 84 P CA 1.131 64.333 63.100 0.169 0.000 0.812 84 P CB 0.305 32.150 31.700 0.241 0.000 0.792 85 A N -0.356 122.531 122.820 0.111 0.000 1.940 85 A HA -0.164 4.164 4.320 0.013 0.000 0.219 85 A C 2.268 179.904 177.584 0.087 0.000 1.176 85 A CA 1.834 53.928 52.037 0.096 0.000 0.631 85 A CB -1.764 17.282 19.000 0.076 0.000 0.814 85 A HN 0.026 nan 8.150 nan 0.000 0.446 86 V N -0.487 119.463 119.914 0.059 0.000 2.261 86 V HA -0.235 3.893 4.120 0.013 0.000 0.246 86 V C 2.722 178.833 176.094 0.030 0.000 1.047 86 V CA 2.493 64.794 62.300 0.002 0.000 1.015 86 V CB -1.477 30.300 31.823 -0.077 0.000 0.642 86 V HN 0.583 nan 8.190 nan 0.000 0.446 87 T N 0.517 115.143 114.554 0.119 0.000 2.635 87 T HA -0.213 4.144 4.350 0.013 0.000 0.267 87 T C 1.823 176.630 174.700 0.178 0.000 1.040 87 T CA 2.187 64.365 62.100 0.129 0.000 1.156 87 T CB -0.385 68.561 68.868 0.130 0.000 0.863 87 T HN 0.342 nan 8.240 nan 0.000 0.430 88 I N 1.177 121.860 120.570 0.188 0.000 2.226 88 I HA -0.179 3.998 4.170 0.013 0.000 0.245 88 I C 2.852 179.189 176.117 0.367 0.000 1.100 88 I CA 1.106 62.564 61.300 0.263 0.000 1.374 88 I CB -0.450 37.654 38.000 0.174 0.000 1.057 88 I HN 0.198 nan 8.210 nan 0.000 0.413 89 A N 0.734 123.700 122.820 0.242 0.000 1.902 89 A HA -0.154 4.174 4.320 0.013 0.000 0.217 89 A C 2.293 179.999 177.584 0.203 0.000 1.181 89 A CA 1.434 53.606 52.037 0.225 0.000 0.623 89 A CB -0.835 18.246 19.000 0.135 0.000 0.818 89 A HN 0.386 nan 8.150 nan 0.000 0.443 90 L N -2.562 118.756 121.223 0.158 0.000 2.141 90 L HA -0.163 4.184 4.340 0.013 0.000 0.209 90 L C 2.463 179.481 176.870 0.246 0.000 1.094 90 L CA 1.323 56.241 54.840 0.129 0.000 0.763 90 L CB -0.399 41.696 42.059 0.060 0.000 0.908 90 L HN 0.792 nan 8.230 nan 0.000 0.437 91 W N 1.009 122.422 121.300 0.189 0.000 2.381 91 W HA -0.234 4.432 4.660 0.011 0.000 0.301 91 W C 2.788 179.410 176.519 0.173 0.000 1.205 91 W CA 1.558 59.031 57.345 0.214 0.000 1.285 91 W CB -0.237 29.363 29.460 0.232 0.000 1.133 91 W HN 0.196 nan 8.180 nan 0.000 0.521 92 S N -0.109 115.685 115.700 0.157 0.000 2.507 92 S HA -0.142 4.336 4.470 0.013 0.000 0.235 92 S C 1.472 176.074 174.600 0.004 0.000 0.988 92 S CA 1.409 59.623 58.200 0.023 0.000 0.944 92 S CB -0.762 62.718 63.200 0.468 0.000 0.762 92 S HN 0.415 nan 8.310 nan 0.000 0.526 93 I N 0.715 121.204 120.570 -0.136 0.000 4.018 93 I HA 0.303 4.480 4.170 0.013 0.000 0.337 93 I C 1.580 177.554 176.117 -0.238 0.000 1.327 93 I CA 0.241 61.352 61.300 -0.315 0.000 1.100 93 I CB -0.200 37.628 38.000 -0.287 0.000 1.025 93 I HN 0.476 nan 8.210 nan 0.000 0.396 94 G N 2.076 110.747 108.800 -0.216 0.000 2.160 94 G HA2 -0.264 3.704 3.960 0.013 0.000 0.251 94 G HA3 -0.264 3.704 3.960 0.013 0.000 0.251 94 G C 0.872 175.736 174.900 -0.060 0.000 1.008 94 G CA -0.042 44.958 45.100 -0.167 0.000 0.724 94 G HN 0.255 nan 8.290 nan 0.000 0.514 95 R N -1.407 119.095 120.500 0.004 0.000 2.334 95 R HA 0.362 4.710 4.340 0.013 0.000 0.216 95 R C 0.046 176.480 176.300 0.223 0.000 0.905 95 R CA 0.059 56.200 56.100 0.069 0.000 1.064 95 R CB 0.169 30.492 30.300 0.038 0.000 1.046 95 R HN 0.475 nan 8.270 nan 0.000 0.508 96 F N 2.047 122.032 119.950 0.059 0.000 2.569 96 F HA 0.439 4.972 4.527 0.010 0.000 0.312 96 F C -2.364 173.536 175.800 0.165 0.000 1.109 96 F CA -3.018 55.042 58.000 0.100 0.000 0.919 96 F CB 2.047 41.139 39.000 0.153 0.000 1.211 96 F HN -0.182 nan 8.300 nan 0.000 0.446 97 P HA 0.154 nan 4.420 nan 0.000 0.271 97 P C 0.457 177.682 177.300 -0.126 0.000 1.220 97 P CA 0.240 63.162 63.100 -0.297 0.000 0.768 97 P CB 1.129 32.565 31.700 -0.440 0.000 0.848 98 G N 4.823 113.751 108.800 0.214 0.000 2.450 98 G HA2 -0.269 3.699 3.960 0.013 0.000 0.220 98 G HA3 -0.269 3.699 3.960 0.013 0.000 0.220 98 G C 1.433 176.304 174.900 -0.048 0.000 1.130 98 G CA 0.150 45.353 45.100 0.172 0.000 0.760 98 G HN 0.547 nan 8.290 nan 0.000 0.557 99 R N 0.820 121.287 120.500 -0.055 0.000 2.193 99 R HA -0.019 4.328 4.340 0.013 0.000 0.229 99 R C 1.303 177.553 176.300 -0.082 0.000 1.110 99 R CA 1.373 57.432 56.100 -0.068 0.000 0.988 99 R CB -0.432 29.831 30.300 -0.062 0.000 0.871 99 R HN 0.425 nan 8.270 nan 0.000 0.458 100 E N 0.681 120.783 120.200 -0.163 0.000 2.498 100 E HA 0.089 4.446 4.350 0.013 0.000 0.203 100 E C 1.584 178.275 176.600 0.152 0.000 1.013 100 E CA -0.122 56.215 56.400 -0.105 0.000 0.927 100 E CB 0.655 30.079 29.700 -0.460 0.000 1.012 100 E HN 0.042 nan 8.360 nan 0.000 0.482 101 V N 0.461 120.450 119.914 0.125 0.000 2.307 101 V HA -0.212 3.916 4.120 0.013 0.000 0.245 101 V C 2.217 178.380 176.094 0.115 0.000 1.045 101 V CA 1.230 63.638 62.300 0.180 0.000 1.024 101 V CB -0.370 31.407 31.823 -0.077 0.000 0.651 101 V HN 0.138 nan 8.190 nan 0.000 0.449 102 V N 0.480 120.409 119.914 0.026 0.000 2.343 102 V HA -0.121 4.007 4.120 0.013 0.000 0.247 102 V C 0.152 176.307 176.094 0.102 0.000 1.051 102 V CA 2.445 64.753 62.300 0.013 0.000 1.036 102 V CB -1.440 30.361 31.823 -0.036 0.000 0.654 102 V HN 0.506 nan 8.190 nan 0.000 0.451 103 P HA -0.153 nan 4.420 nan 0.000 0.217 103 P C 1.405 178.965 177.300 0.434 0.000 1.150 103 P CA 1.530 64.823 63.100 0.321 0.000 0.832 103 P CB -0.079 31.807 31.700 0.309 0.000 0.787 104 Y N -0.667 119.729 120.300 0.160 0.000 2.145 104 Y HA -0.161 4.395 4.550 0.010 0.000 0.286 104 Y C 2.323 178.220 175.900 -0.005 0.000 1.145 104 Y CA 0.748 58.879 58.100 0.051 0.000 1.148 104 Y CB -0.508 37.962 38.460 0.017 0.000 0.981 104 Y HN -0.177 nan 8.280 nan 0.000 0.507 105 I N -1.147 119.520 120.570 0.162 0.000 2.226 105 I HA -0.305 3.873 4.170 0.013 0.000 0.245 105 I C 2.115 178.249 176.117 0.029 0.000 1.100 105 I CA 0.920 62.273 61.300 0.089 0.000 1.374 105 I CB -0.503 37.495 38.000 -0.003 0.000 1.057 105 I HN 0.071 nan 8.210 nan 0.000 0.413 106 V N 1.128 121.041 119.914 -0.003 0.000 2.343 106 V HA -0.308 3.820 4.120 0.013 0.000 0.247 106 V C 2.761 178.869 176.094 0.024 0.000 1.051 106 V CA 2.022 64.337 62.300 0.024 0.000 1.036 106 V CB -0.963 30.949 31.823 0.148 0.000 0.654 106 V HN 0.501 nan 8.190 nan 0.000 0.451 107 A N -0.824 121.859 122.820 -0.228 0.000 1.908 107 A HA -0.332 3.995 4.320 0.013 0.000 0.218 107 A C 2.154 179.543 177.584 -0.325 0.000 1.181 107 A CA 2.240 53.791 52.037 -0.809 0.000 0.627 107 A CB -0.518 17.653 19.000 -1.382 0.000 0.818 107 A HN 0.630 nan 8.150 nan 0.000 0.445 108 Q N -1.401 118.318 119.800 -0.136 0.000 2.050 108 Q HA -0.126 4.222 4.340 0.013 0.000 0.202 108 Q C 1.867 177.930 176.000 0.104 0.000 0.980 108 Q CA 1.851 57.660 55.803 0.010 0.000 0.840 108 Q CB -0.332 28.462 28.738 0.093 0.000 0.898 108 Q HN 0.753 nan 8.270 nan 0.000 0.424 109 F N 0.280 120.168 119.950 -0.105 0.000 2.102 109 F HA -0.217 4.317 4.527 0.012 0.000 0.298 109 F C 2.101 177.901 175.800 0.000 0.000 1.105 109 F CA 0.838 58.735 58.000 -0.171 0.000 1.239 109 F CB -0.081 38.654 39.000 -0.442 0.000 0.991 109 F HN 0.054 nan 8.300 nan 0.000 0.474 110 I N -0.290 120.397 120.570 0.195 0.000 2.163 110 I HA -0.275 3.903 4.170 0.013 0.000 0.243 110 I C 2.749 178.973 176.117 0.177 0.000 1.085 110 I CA 1.550 62.962 61.300 0.187 0.000 1.347 110 I CB -1.132 36.958 38.000 0.151 0.000 1.044 110 I HN 0.206 nan 8.210 nan 0.000 0.408 111 G N 0.350 109.220 108.800 0.116 0.000 2.418 111 G HA2 -0.232 3.736 3.960 0.013 0.000 0.217 111 G HA3 -0.232 3.736 3.960 0.013 0.000 0.217 111 G C 1.850 176.894 174.900 0.240 0.000 1.158 111 G CA 0.826 46.027 45.100 0.169 0.000 0.771 111 G HN 0.500 nan 8.290 nan 0.000 0.545 112 A N 1.147 124.074 122.820 0.178 0.000 1.898 112 A HA 0.302 4.630 4.320 0.013 0.000 0.216 112 A C 2.819 180.533 177.584 0.217 0.000 1.181 112 A CA 2.184 54.320 52.037 0.164 0.000 0.620 112 A CB -0.778 18.290 19.000 0.114 0.000 0.819 112 A HN 0.757 nan 8.150 nan 0.000 0.442 113 A N -0.630 122.377 122.820 0.311 0.000 1.902 113 A HA -0.023 4.305 4.320 0.013 0.000 0.217 113 A C 2.045 179.772 177.584 0.237 0.000 1.181 113 A CA 1.709 53.919 52.037 0.288 0.000 0.623 113 A CB -0.581 18.657 19.000 0.396 0.000 0.818 113 A HN 0.397 nan 8.150 nan 0.000 0.443 114 L N -0.093 121.299 121.223 0.281 0.000 2.017 114 L HA -0.088 4.260 4.340 0.013 0.000 0.208 114 L C 2.733 179.898 176.870 0.491 0.000 1.073 114 L CA 2.018 57.062 54.840 0.340 0.000 0.745 114 L CB -1.138 41.113 42.059 0.319 0.000 0.894 114 L HN 0.405 nan 8.230 nan 0.000 0.432 115 G N -2.404 106.683 108.800 0.478 0.000 2.418 115 G HA2 -0.270 3.697 3.960 0.013 0.000 0.217 115 G HA3 -0.270 3.697 3.960 0.013 0.000 0.217 115 G C 1.859 176.823 174.900 0.107 0.000 1.158 115 G CA 0.992 46.183 45.100 0.152 0.000 0.771 115 G HN 0.393 nan 8.290 nan 0.000 0.545 116 S N -0.270 115.469 115.700 0.065 0.000 2.355 116 S HA -0.042 4.436 4.470 0.013 0.000 0.222 116 S C 2.400 177.035 174.600 0.058 0.000 1.031 116 S CA 1.034 59.229 58.200 -0.008 0.000 0.993 116 S CB -0.262 62.926 63.200 -0.020 0.000 0.859 116 S HN 0.171 nan 8.310 nan 0.000 0.453 117 L N 1.524 122.815 121.223 0.114 0.000 2.017 117 L HA -0.038 4.310 4.340 0.013 0.000 0.208 117 L C 2.302 179.261 176.870 0.149 0.000 1.073 117 L CA 1.241 56.152 54.840 0.118 0.000 0.745 117 L CB -0.555 41.582 42.059 0.130 0.000 0.894 117 L HN 0.323 nan 8.230 nan 0.000 0.432 118 L N -1.813 119.562 121.223 0.253 0.000 2.017 118 L HA -0.260 4.087 4.340 0.013 0.000 0.208 118 L C 2.471 179.500 176.870 0.266 0.000 1.073 118 L CA 1.811 56.846 54.840 0.325 0.000 0.745 118 L CB -1.140 41.261 42.059 0.569 0.000 0.894 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 F N 0.282 120.193 119.950 -0.066 0.000 2.091 119 F HA -0.319 4.215 4.527 0.012 0.000 0.299 119 F C 2.442 178.095 175.800 -0.246 0.000 1.103 119 F CA 1.590 59.275 58.000 -0.526 0.000 1.228 119 F CB -0.273 38.162 39.000 -0.942 0.000 0.984 119 F HN 0.052 nan 8.300 nan 0.000 0.477 120 L N 0.933 122.189 121.223 0.055 0.000 1.990 120 L HA -0.203 4.145 4.340 0.013 0.000 0.213 120 L C 2.455 179.292 176.870 -0.054 0.000 1.072 120 L CA 2.335 57.181 54.840 0.010 0.000 0.755 120 L CB -1.604 40.471 42.059 0.027 0.000 0.889 120 L HN 0.182 nan 8.230 nan 0.000 0.432 121 A N -1.327 121.482 122.820 -0.019 0.000 1.883 121 A HA -0.275 4.052 4.320 0.013 0.000 0.217 121 A C 2.434 179.975 177.584 -0.072 0.000 1.186 121 A CA 2.004 54.029 52.037 -0.021 0.000 0.624 121 A CB -1.583 17.432 19.000 0.026 0.000 0.822 121 A HN 0.670 nan 8.150 nan 0.000 0.444 122 C N -1.576 117.654 119.300 -0.116 0.000 2.401 122 C HA -0.062 4.406 4.460 0.013 0.000 0.276 122 C C 2.731 177.574 174.990 -0.245 0.000 1.233 122 C CA 1.386 60.297 59.018 -0.177 0.000 1.753 122 C CB -1.051 26.544 27.740 -0.241 0.000 2.029 122 C HN 0.472 nan 8.230 nan 0.000 0.478 123 V N -1.013 118.705 119.914 -0.326 0.000 2.581 123 V HA 0.438 4.566 4.120 0.013 0.000 0.240 123 V C 1.096 177.101 176.094 -0.148 0.000 1.054 123 V CA 1.446 63.578 62.300 -0.280 0.000 1.076 123 V CB -0.597 31.003 31.823 -0.373 0.000 0.748 123 V HN 0.723 nan 8.190 nan 0.000 0.474 124 G N -0.396 108.335 108.800 -0.115 0.000 2.354 124 G HA2 0.009 3.977 3.960 0.013 0.000 0.582 124 G HA3 0.009 3.977 3.960 0.013 0.000 0.582 124 G C -2.611 172.259 174.900 -0.050 0.000 1.316 124 G CA -0.196 44.863 45.100 -0.068 0.000 0.995 124 G HN 0.047 nan 8.290 nan 0.000 0.573 125 P HA -0.010 nan 4.420 nan 0.000 0.218 125 P C 2.262 179.543 177.300 -0.032 0.000 1.148 125 P CA 2.667 65.748 63.100 -0.031 0.000 0.822 125 P CB -0.046 31.637 31.700 -0.027 0.000 0.784 126 A N 0.580 123.379 122.820 -0.034 0.000 1.971 126 A HA -0.272 4.056 4.320 0.013 0.000 0.222 126 A C 2.364 179.932 177.584 -0.027 0.000 1.182 126 A CA 2.503 54.520 52.037 -0.033 0.000 0.649 126 A CB -1.696 17.282 19.000 -0.036 0.000 0.818 126 A HN 0.241 nan 8.150 nan 0.000 0.458 127 A N -0.985 121.825 122.820 -0.016 0.000 1.986 127 A HA 0.104 4.432 4.320 0.013 0.000 0.220 127 A C 2.337 179.917 177.584 -0.008 0.000 1.171 127 A CA 2.455 54.508 52.037 0.025 0.000 0.640 127 A CB -0.668 18.378 19.000 0.078 0.000 0.811 127 A HN 1.146 nan 8.150 nan 0.000 0.451 128 A N -1.187 121.616 122.820 -0.029 0.000 1.944 128 A HA 0.142 4.470 4.320 0.013 0.000 0.209 128 A C 2.331 179.877 177.584 -0.062 0.000 1.328 128 A CA 1.657 53.661 52.037 -0.054 0.000 0.693 128 A CB -1.064 17.905 19.000 -0.052 0.000 0.994 128 A HN 0.648 nan 8.150 nan 0.000 0.485 129 T N -1.836 112.687 114.554 -0.051 0.000 2.833 129 T HA -0.090 4.268 4.350 0.013 0.000 0.269 129 T C 1.522 176.189 174.700 -0.054 0.000 1.054 129 T CA 1.879 63.948 62.100 -0.052 0.000 1.135 129 T CB -0.398 68.445 68.868 -0.042 0.000 0.869 129 T HN 0.096 nan 8.240 nan 0.000 0.466 130 V N 0.522 120.406 119.914 -0.050 0.000 3.085 130 V HA 0.388 4.516 4.120 0.013 0.000 0.245 130 V C 2.782 178.839 176.094 -0.061 0.000 1.114 130 V CA 0.850 63.119 62.300 -0.052 0.000 1.108 130 V CB -0.474 31.323 31.823 -0.043 0.000 0.798 130 V HN 0.587 nan 8.190 nan 0.000 0.471 131 G N -0.384 108.380 108.800 -0.059 0.000 2.796 131 G HA2 0.333 4.300 3.960 0.013 0.000 0.210 131 G HA3 0.333 4.300 3.960 0.013 0.000 0.210 131 G C 1.371 176.214 174.900 -0.095 0.000 1.146 131 G CA 0.654 45.711 45.100 -0.072 0.000 0.779 131 G HN 0.884 nan 8.290 nan 0.000 0.535 132 G N 0.580 109.322 108.800 -0.096 0.000 2.187 132 G HA2 -0.308 3.660 3.960 0.013 0.000 0.261 132 G HA3 -0.308 3.660 3.960 0.013 0.000 0.261 132 G C 0.875 175.699 174.900 -0.127 0.000 1.000 132 G CA 0.325 45.354 45.100 -0.119 0.000 0.718 132 G HN 1.121 nan 8.290 nan 0.000 0.519 133 L N -2.529 118.622 121.223 -0.120 0.000 3.970 133 L HA -0.261 4.087 4.340 0.013 0.000 0.425 133 L C 1.984 178.740 176.870 -0.189 0.000 1.162 133 L CA 0.932 55.680 54.840 -0.154 0.000 0.968 133 L CB -1.497 40.486 42.059 -0.127 0.000 1.896 133 L HN 1.975 nan 8.230 nan 0.000 1.006 134 G N -0.954 107.750 108.800 -0.160 0.000 2.283 134 G HA2 -0.154 3.814 3.960 0.013 0.000 0.280 134 G HA3 -0.154 3.814 3.960 0.013 0.000 0.280 134 G C 0.506 175.376 174.900 -0.050 0.000 1.029 134 G CA 0.614 45.648 45.100 -0.110 0.000 0.840 134 G HN 1.250 nan 8.290 nan 0.000 0.505 135 A N 0.142 122.928 122.820 -0.058 0.000 2.462 135 A HA 0.674 5.002 4.320 0.013 0.000 0.243 135 A C 1.071 178.662 177.584 0.012 0.000 1.076 135 A CA 0.929 52.972 52.037 0.010 0.000 0.773 135 A CB 0.256 19.249 19.000 -0.012 0.000 1.010 135 A HN 1.632 nan 8.150 nan 0.000 0.493 136 T N -0.455 114.081 114.554 -0.029 0.000 2.909 136 T HA 0.701 5.058 4.350 0.013 0.000 0.289 136 T C -0.097 174.583 174.700 -0.034 0.000 1.005 136 T CA 0.091 62.100 62.100 -0.152 0.000 1.084 136 T CB 1.348 69.867 68.868 -0.581 0.000 0.975 136 T HN 2.023 nan 8.240 nan 0.000 0.509 137 A N 2.775 125.633 122.820 0.064 0.000 2.597 137 A HA 0.732 5.060 4.320 0.013 0.000 0.292 137 A C -3.190 174.412 177.584 0.029 0.000 1.057 137 A CA -1.681 50.369 52.037 0.020 0.000 0.674 137 A CB 0.394 19.159 19.000 -0.392 0.000 1.278 137 A HN 0.617 nan 8.150 nan 0.000 0.416 138 P HA 0.423 nan 4.420 nan 0.000 0.269 138 P C -0.784 176.558 177.300 0.070 0.000 1.217 138 P CA 0.340 63.513 63.100 0.121 0.000 0.783 138 P CB 0.138 31.889 31.700 0.085 0.000 0.898 139 F N 1.231 121.207 119.950 0.044 0.000 2.450 139 F HA 0.400 4.934 4.527 0.012 0.000 0.328 139 F C -1.632 174.254 175.800 0.143 0.000 1.068 139 F CA -2.366 55.666 58.000 0.054 0.000 1.007 139 F CB -0.217 38.778 39.000 -0.008 0.000 1.251 139 F HN 0.167 nan 8.300 nan 0.000 0.492 140 P HA 0.095 nan 4.420 nan 0.000 0.256 140 P C 0.388 177.877 177.300 0.313 0.000 1.173 140 P CA 1.181 64.449 63.100 0.280 0.000 0.768 140 P CB -0.120 31.760 31.700 0.301 0.000 0.758 141 G N 3.135 112.044 108.800 0.183 0.000 2.137 141 G HA2 -0.185 3.782 3.960 0.013 0.000 0.237 141 G HA3 -0.185 3.782 3.960 0.013 0.000 0.237 141 G C -0.081 174.887 174.900 0.114 0.000 1.002 141 G CA -0.585 44.585 45.100 0.117 0.000 0.702 141 G HN 0.485 nan 8.290 nan 0.000 0.515 142 I N 1.507 122.169 120.570 0.153 0.000 2.411 142 I HA 0.481 4.659 4.170 0.013 0.000 0.284 142 I C 1.145 177.330 176.117 0.112 0.000 1.012 142 I CA -0.343 61.036 61.300 0.131 0.000 1.119 142 I CB 0.837 38.952 38.000 0.192 0.000 1.261 142 I HN 0.149 nan 8.210 nan 0.000 0.448 143 G N 4.870 113.703 108.800 0.055 0.000 2.616 143 G HA2 0.117 4.085 3.960 0.013 0.000 0.268 143 G HA3 0.117 4.085 3.960 0.013 0.000 0.268 143 G C 0.720 175.651 174.900 0.051 0.000 1.213 143 G CA -0.179 44.947 45.100 0.043 0.000 0.926 143 G HN 0.691 nan 8.290 nan 0.000 0.523 144 Y N -1.241 119.104 120.300 0.074 0.000 2.242 144 Y HA 0.056 4.614 4.550 0.012 0.000 0.291 144 Y C 2.412 178.323 175.900 0.018 0.000 1.137 144 Y CA 1.011 59.145 58.100 0.057 0.000 1.181 144 Y CB -0.777 37.721 38.460 0.064 0.000 0.989 144 Y HN 0.427 nan 8.280 nan 0.000 0.527 145 G N 0.610 109.033 108.800 -0.628 0.000 2.459 145 G HA2 -0.282 3.686 3.960 0.013 0.000 0.217 145 G HA3 -0.282 3.686 3.960 0.013 0.000 0.217 145 G C 1.408 176.207 174.900 -0.167 0.000 1.183 145 G CA 1.212 46.068 45.100 -0.406 0.000 0.776 145 G HN 0.578 nan 8.290 nan 0.000 0.552 146 Q N 0.232 119.949 119.800 -0.138 0.000 2.172 146 Q HA 0.219 4.566 4.340 0.013 0.000 0.200 146 Q C 2.907 178.886 176.000 -0.035 0.000 0.964 146 Q CA 0.910 56.670 55.803 -0.070 0.000 0.855 146 Q CB -0.195 28.514 28.738 -0.049 0.000 0.918 146 Q HN 0.462 nan 8.270 nan 0.000 0.444 147 A N 1.634 124.446 122.820 -0.013 0.000 1.902 147 A HA -0.174 4.153 4.320 0.013 0.000 0.217 147 A C 2.195 179.744 177.584 -0.058 0.000 1.181 147 A CA 1.497 53.532 52.037 -0.004 0.000 0.623 147 A CB -0.737 18.279 19.000 0.028 0.000 0.818 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 I N -2.789 117.749 120.570 -0.053 0.000 2.353 148 I HA -0.065 4.113 4.170 0.013 0.000 0.248 148 I C 2.159 178.250 176.117 -0.042 0.000 1.119 148 I CA 1.258 62.520 61.300 -0.063 0.000 1.417 148 I CB -0.373 37.611 38.000 -0.027 0.000 1.078 148 I HN 0.189 nan 8.210 nan 0.000 0.421 149 L N 1.765 122.964 121.223 -0.040 0.000 2.056 149 L HA -0.130 4.217 4.340 0.013 0.000 0.207 149 L C 2.723 179.572 176.870 -0.035 0.000 1.078 149 L CA 2.615 57.430 54.840 -0.042 0.000 0.749 149 L CB -0.957 41.070 42.059 -0.053 0.000 0.901 149 L HN 0.598 nan 8.230 nan 0.000 0.433 150 T N -3.889 110.646 114.554 -0.031 0.000 2.867 150 T HA -0.129 4.229 4.350 0.013 0.000 0.268 150 T C 1.756 176.450 174.700 -0.011 0.000 1.057 150 T CA 1.099 63.184 62.100 -0.025 0.000 1.136 150 T CB -0.431 68.421 68.868 -0.026 0.000 0.874 150 T HN 0.361 nan 8.240 nan 0.000 0.466 151 E N 1.192 121.389 120.200 -0.006 0.000 2.208 151 E HA 0.098 4.455 4.350 0.013 0.000 0.193 151 E C 2.490 179.106 176.600 0.027 0.000 0.988 151 E CA 1.078 57.489 56.400 0.017 0.000 0.828 151 E CB -0.365 29.338 29.700 0.005 0.000 0.763 151 E HN 0.734 nan 8.360 nan 0.000 0.478 152 A N 1.068 123.897 122.820 0.016 0.000 1.874 152 A HA -0.051 4.276 4.320 0.013 0.000 0.214 152 A C 2.245 179.874 177.584 0.075 0.000 1.189 152 A CA 0.578 52.640 52.037 0.041 0.000 0.615 152 A CB -0.500 18.506 19.000 0.011 0.000 0.830 152 A HN 0.128 nan 8.150 nan 0.000 0.443 153 I N -0.018 120.569 120.570 0.028 0.000 2.361 153 I HA -0.215 3.963 4.170 0.013 0.000 0.251 153 I C 2.590 178.779 176.117 0.121 0.000 1.133 153 I CA 1.004 62.331 61.300 0.044 0.000 1.413 153 I CB -0.468 37.523 38.000 -0.016 0.000 1.073 153 I HN 0.419 nan 8.210 nan 0.000 0.424 154 G N 0.427 109.267 108.800 0.067 0.000 2.434 154 G HA2 -0.201 3.767 3.960 0.013 0.000 0.214 154 G HA3 -0.201 3.767 3.960 0.013 0.000 0.214 154 G C 1.575 176.516 174.900 0.069 0.000 1.202 154 G CA 1.301 46.429 45.100 0.045 0.000 0.788 154 G HN 0.321 nan 8.290 nan 0.000 0.539 155 T N 0.672 115.274 114.554 0.079 0.000 3.085 155 T HA 0.008 4.366 4.350 0.013 0.000 0.263 155 T C 1.791 176.549 174.700 0.097 0.000 1.127 155 T CA 0.593 62.733 62.100 0.066 0.000 1.103 155 T CB -0.128 68.778 68.868 0.063 0.000 0.921 155 T HN 0.268 nan 8.240 nan 0.000 0.510 156 F N 1.980 121.936 119.950 0.010 0.000 2.113 156 F HA 0.024 4.559 4.527 0.014 0.000 0.297 156 F C 1.862 177.675 175.800 0.021 0.000 1.103 156 F CA 0.744 58.758 58.000 0.023 0.000 1.248 156 F CB -0.442 38.572 39.000 0.023 0.000 0.999 156 F HN 0.054 nan 8.300 nan 0.000 0.475 157 L N 0.182 121.421 121.223 0.027 0.000 2.056 157 L HA -0.104 4.243 4.340 0.013 0.000 0.207 157 L C 2.208 179.002 176.870 -0.127 0.000 1.078 157 L CA 1.526 56.310 54.840 -0.092 0.000 0.749 157 L CB -1.185 40.901 42.059 0.046 0.000 0.901 157 L HN 0.361 nan 8.230 nan 0.000 0.433 158 L N -0.529 120.651 121.223 -0.071 0.000 1.956 158 L HA -0.264 4.084 4.340 0.013 0.000 0.216 158 L C 2.473 179.271 176.870 -0.120 0.000 1.073 158 L CA 2.648 57.442 54.840 -0.075 0.000 0.762 158 L CB -1.014 41.017 42.059 -0.046 0.000 0.889 158 L HN 0.437 nan 8.230 nan 0.000 0.433 159 M N -1.106 118.417 119.600 -0.129 0.000 2.149 159 M HA -0.178 4.309 4.480 0.013 0.000 0.261 159 M C 2.031 178.199 176.300 -0.219 0.000 1.064 159 M CA 1.634 56.846 55.300 -0.146 0.000 1.102 159 M CB -0.712 31.833 32.600 -0.091 0.000 1.369 159 M HN 0.380 nan 8.290 nan 0.000 0.408 160 L N -0.848 120.193 121.223 -0.302 0.000 2.042 160 L HA -0.172 4.175 4.340 0.013 0.000 0.210 160 L C 2.189 178.931 176.870 -0.213 0.000 1.076 160 L CA 1.563 56.226 54.840 -0.294 0.000 0.749 160 L CB -0.730 41.069 42.059 -0.433 0.000 0.893 160 L HN 0.186 nan 8.230 nan 0.000 0.432 161 V N -0.532 119.279 119.914 -0.172 0.000 2.379 161 V HA -0.271 3.857 4.120 0.013 0.000 0.245 161 V C 2.396 178.391 176.094 -0.165 0.000 1.044 161 V CA 1.897 64.120 62.300 -0.127 0.000 1.036 161 V CB -0.338 31.435 31.823 -0.083 0.000 0.664 161 V HN 0.398 nan 8.190 nan 0.000 0.453 162 I N -0.656 119.807 120.570 -0.179 0.000 2.335 162 I HA -0.295 3.883 4.170 0.013 0.000 0.251 162 I C 2.500 178.460 176.117 -0.262 0.000 1.129 162 I CA 1.339 62.525 61.300 -0.190 0.000 1.402 162 I CB -0.345 37.550 38.000 -0.174 0.000 1.069 162 I HN 0.280 nan 8.210 nan 0.000 0.424 163 M N 0.082 119.447 119.600 -0.392 0.000 2.123 163 M HA -0.049 4.439 4.480 0.013 0.000 0.263 163 M C 2.446 178.331 176.300 -0.692 0.000 1.069 163 M CA 1.852 56.746 55.300 -0.676 0.000 1.133 163 M CB -1.759 30.131 32.600 -1.184 0.000 1.356 163 M HN 0.296 nan 8.290 nan 0.000 0.415 164 G N -1.338 107.150 108.800 -0.519 0.000 2.421 164 G HA2 -0.005 3.962 3.960 0.013 0.000 0.217 164 G HA3 -0.005 3.962 3.960 0.013 0.000 0.217 164 G C 1.428 176.278 174.900 -0.084 0.000 1.143 164 G CA 0.588 45.578 45.100 -0.184 0.000 0.784 164 G HN 0.374 nan 8.290 nan 0.000 0.541 165 V N -0.846 119.006 119.914 -0.103 0.000 3.432 165 V HA 0.657 4.784 4.120 0.013 0.000 0.298 165 V C 1.516 177.581 176.094 -0.048 0.000 1.464 165 V CA 1.208 63.481 62.300 -0.046 0.000 1.046 165 V CB 0.756 32.566 31.823 -0.021 0.000 0.887 165 V HN 0.412 nan 8.190 nan 0.000 0.441 166 A N -0.988 121.776 122.820 -0.093 0.000 1.852 166 A HA 0.245 4.573 4.320 0.013 0.000 0.205 166 A C 1.631 179.163 177.584 -0.086 0.000 1.757 166 A CA 1.122 53.108 52.037 -0.085 0.000 1.088 166 A CB 0.175 19.110 19.000 -0.109 0.000 1.079 166 A HN 0.168 nan 8.150 nan 0.000 0.524 167 V N 1.312 121.146 119.914 -0.133 0.000 2.379 167 V HA -0.064 4.063 4.120 0.013 0.000 0.245 167 V C 0.862 176.909 176.094 -0.078 0.000 1.044 167 V CA 1.370 63.602 62.300 -0.115 0.000 1.036 167 V CB -0.607 31.117 31.823 -0.165 0.000 0.664 167 V HN 0.525 nan 8.190 nan 0.000 0.453 168 D N 0.921 121.270 120.400 -0.085 0.000 2.401 168 D HA 0.162 4.809 4.640 0.013 0.000 0.254 168 D C 1.478 177.782 176.300 0.007 0.000 1.192 168 D CA 0.904 54.900 54.000 -0.006 0.000 0.885 168 D CB 1.649 42.483 40.800 0.056 0.000 1.147 168 D HN 0.407 nan 8.370 nan 0.000 0.478 169 E N 4.874 125.082 120.200 0.014 0.000 2.208 169 E HA -0.245 4.113 4.350 0.013 0.000 0.202 169 E C 1.669 178.280 176.600 0.019 0.000 1.014 169 E CA 1.339 57.748 56.400 0.014 0.000 0.819 169 E CB -0.442 29.265 29.700 0.012 0.000 0.735 169 E HN 0.554 nan 8.360 nan 0.000 0.469 170 R N -0.373 120.142 120.500 0.025 0.000 2.320 170 R HA 0.420 4.767 4.340 0.013 0.000 0.211 170 R C 0.782 177.096 176.300 0.024 0.000 0.931 170 R CA 0.396 56.509 56.100 0.023 0.000 1.071 170 R CB 0.079 30.391 30.300 0.021 0.000 1.025 170 R HN 0.409 nan 8.270 nan 0.000 0.495 171 A N 3.307 126.141 122.820 0.025 0.000 2.401 171 A HA 0.286 4.613 4.320 0.013 0.000 0.259 171 A C -1.960 175.652 177.584 0.047 0.000 1.103 171 A CA -1.249 50.803 52.037 0.024 0.000 0.789 171 A CB -0.049 18.959 19.000 0.013 0.000 1.035 171 A HN -0.007 nan 8.150 nan 0.000 0.491 172 P HA 0.261 nan 4.420 nan 0.000 0.271 172 P C -2.744 174.696 177.300 0.234 0.000 1.233 172 P CA -0.892 62.279 63.100 0.119 0.000 0.764 172 P CB 0.089 31.814 31.700 0.042 0.000 0.825 173 P HA 0.230 nan 4.420 nan 0.000 0.279 173 P C 1.039 178.431 177.300 0.153 0.000 1.239 173 P CA 0.442 63.629 63.100 0.145 0.000 0.789 173 P CB 0.613 32.368 31.700 0.092 0.000 0.933 174 G N 1.210 110.080 108.800 0.115 0.000 2.258 174 G HA2 -0.344 3.624 3.960 0.013 0.000 0.233 174 G HA3 -0.344 3.624 3.960 0.013 0.000 0.233 174 G C 0.837 175.778 174.900 0.068 0.000 1.006 174 G CA -0.069 45.080 45.100 0.081 0.000 0.620 174 G HN 0.431 nan 8.290 nan 0.000 0.511 175 F N 1.757 121.773 119.950 0.110 0.000 2.367 175 F HA 0.365 4.900 4.527 0.013 0.000 0.298 175 F C 2.964 178.788 175.800 0.039 0.000 1.094 175 F CA 1.680 59.741 58.000 0.101 0.000 1.409 175 F CB -0.387 38.646 39.000 0.055 0.000 1.064 175 F HN 0.359 nan 8.300 nan 0.000 0.528 176 A N 0.920 123.809 122.820 0.114 0.000 1.893 176 A HA -0.333 3.995 4.320 0.013 0.000 0.222 176 A C 2.593 180.071 177.584 -0.176 0.000 1.309 176 A CA 2.603 54.613 52.037 -0.045 0.000 0.681 176 A CB -1.671 17.272 19.000 -0.096 0.000 0.842 176 A HN 0.425 nan 8.150 nan 0.000 0.468 177 G N -0.953 107.537 108.800 -0.516 0.000 2.480 177 G HA2 -0.158 3.809 3.960 0.013 0.000 0.216 177 G HA3 -0.158 3.809 3.960 0.013 0.000 0.216 177 G C 1.529 176.303 174.900 -0.210 0.000 1.200 177 G CA 1.372 46.053 45.100 -0.698 0.000 0.782 177 G HN 0.584 nan 8.290 nan 0.000 0.554 178 L N 0.564 121.823 121.223 0.060 0.000 1.989 178 L HA -0.078 4.270 4.340 0.013 0.000 0.211 178 L C 3.060 180.005 176.870 0.125 0.000 1.071 178 L CA 1.644 56.615 54.840 0.219 0.000 0.749 178 L CB -0.617 41.613 42.059 0.285 0.000 0.890 178 L HN 0.109 nan 8.230 nan 0.000 0.431 179 V N -0.198 119.793 119.914 0.128 0.000 2.261 179 V HA -0.331 3.796 4.120 0.013 0.000 0.246 179 V C 2.480 178.596 176.094 0.037 0.000 1.047 179 V CA 2.296 64.653 62.300 0.095 0.000 1.015 179 V CB -0.532 31.348 31.823 0.095 0.000 0.642 179 V HN 0.434 nan 8.190 nan 0.000 0.446 180 I N 0.607 121.175 120.570 -0.004 0.000 2.264 180 I HA -0.207 3.971 4.170 0.013 0.000 0.248 180 I C 2.507 178.619 176.117 -0.009 0.000 1.111 180 I CA 1.752 63.034 61.300 -0.029 0.000 1.382 180 I CB -0.837 37.123 38.000 -0.067 0.000 1.060 180 I HN 0.431 nan 8.210 nan 0.000 0.418 181 G N 0.810 109.612 108.800 0.004 0.000 2.414 181 G HA2 -0.156 3.811 3.960 0.013 0.000 0.215 181 G HA3 -0.156 3.811 3.960 0.013 0.000 0.215 181 G C 1.678 176.603 174.900 0.042 0.000 1.188 181 G CA 0.285 45.401 45.100 0.027 0.000 0.783 181 G HN 0.242 nan 8.290 nan 0.000 0.537 182 L N 0.641 121.898 121.223 0.057 0.000 2.081 182 L HA -0.143 4.205 4.340 0.013 0.000 0.212 182 L C 3.193 180.102 176.870 0.065 0.000 1.080 182 L CA 1.594 56.478 54.840 0.073 0.000 0.754 182 L CB -0.794 41.323 42.059 0.096 0.000 0.893 182 L HN 0.204 nan 8.230 nan 0.000 0.433 183 T N -0.555 114.024 114.554 0.042 0.000 2.652 183 T HA -0.184 4.174 4.350 0.013 0.000 0.267 183 T C 2.005 176.712 174.700 0.011 0.000 1.039 183 T CA 1.543 63.658 62.100 0.024 0.000 1.153 183 T CB -0.296 68.572 68.868 0.001 0.000 0.863 183 T HN 0.068 nan 8.240 nan 0.000 0.428 184 V N 1.488 121.402 119.914 -0.001 0.000 2.282 184 V HA -0.187 3.941 4.120 0.013 0.000 0.249 184 V C 2.882 178.957 176.094 -0.033 0.000 1.057 184 V CA 2.094 64.376 62.300 -0.030 0.000 1.032 184 V CB -1.488 30.322 31.823 -0.020 0.000 0.645 184 V HN 0.632 nan 8.190 nan 0.000 0.447 185 G N -0.080 108.727 108.800 0.013 0.000 2.505 185 G HA2 -0.243 3.724 3.960 0.013 0.000 0.220 185 G HA3 -0.243 3.724 3.960 0.013 0.000 0.220 185 G C 1.612 176.556 174.900 0.074 0.000 1.145 185 G CA 1.182 46.298 45.100 0.026 0.000 0.761 185 G HN 0.619 nan 8.290 nan 0.000 0.571 186 G N 1.001 109.856 108.800 0.092 0.000 2.421 186 G HA2 -0.169 3.799 3.960 0.013 0.000 0.216 186 G HA3 -0.169 3.799 3.960 0.013 0.000 0.216 186 G C 1.797 176.713 174.900 0.027 0.000 1.171 186 G CA 0.910 46.068 45.100 0.097 0.000 0.775 186 G HN 0.457 nan 8.290 nan 0.000 0.543 187 I N 0.673 121.233 120.570 -0.016 0.000 2.226 187 I HA -0.150 4.028 4.170 0.013 0.000 0.245 187 I C 2.668 178.710 176.117 -0.125 0.000 1.100 187 I CA 0.784 62.048 61.300 -0.062 0.000 1.374 187 I CB -0.210 37.751 38.000 -0.065 0.000 1.057 187 I HN 0.147 nan 8.210 nan 0.000 0.413 188 I N 0.277 120.762 120.570 -0.142 0.000 2.208 188 I HA -0.297 3.881 4.170 0.013 0.000 0.245 188 I C 2.576 178.553 176.117 -0.232 0.000 1.097 188 I CA 1.598 62.767 61.300 -0.219 0.000 1.363 188 I CB -0.726 37.162 38.000 -0.188 0.000 1.051 188 I HN 0.264 nan 8.210 nan 0.000 0.413 189 T N 0.331 114.857 114.554 -0.047 0.000 2.665 189 T HA -0.198 4.160 4.350 0.013 0.000 0.268 189 T C 1.857 176.457 174.700 -0.166 0.000 1.035 189 T CA 2.286 64.397 62.100 0.019 0.000 1.151 189 T CB -0.337 68.647 68.868 0.193 0.000 0.862 189 T HN 0.424 nan 8.240 nan 0.000 0.438 190 T N 1.742 116.199 114.554 -0.161 0.000 2.770 190 T HA 0.126 4.484 4.350 0.013 0.000 0.258 190 T C 1.863 176.382 174.700 -0.301 0.000 1.039 190 T CA 0.528 62.518 62.100 -0.183 0.000 1.143 190 T CB -0.103 68.702 68.868 -0.105 0.000 0.866 190 T HN 0.174 nan 8.240 nan 0.000 0.428 191 I N 1.736 122.117 120.570 -0.315 0.000 3.059 191 I HA 0.083 4.260 4.170 0.013 0.000 0.270 191 I C 2.734 178.514 176.117 -0.561 0.000 1.238 191 I CA 0.528 61.630 61.300 -0.330 0.000 1.478 191 I CB -1.761 36.115 38.000 -0.207 0.000 1.097 191 I HN 0.284 nan 8.210 nan 0.000 0.455 192 G N 1.515 109.778 108.800 -0.896 0.000 2.529 192 G HA2 -0.358 3.610 3.960 0.013 0.000 0.219 192 G HA3 -0.358 3.610 3.960 0.013 0.000 0.219 192 G C 1.378 175.270 174.900 -1.680 0.000 1.177 192 G CA 1.127 45.273 45.100 -1.590 0.000 0.773 192 G HN 0.397 nan 8.290 nan 0.000 0.573 193 N N -0.263 117.461 118.700 -1.627 0.000 2.434 193 N HA 0.205 4.952 4.740 0.013 0.000 0.196 193 N C 1.695 176.391 175.510 -1.358 0.000 1.183 193 N CA 0.012 52.164 53.050 -1.496 0.000 0.849 193 N CB -0.024 37.997 38.487 -0.777 0.000 0.992 193 N HN 0.452 nan 8.380 nan 0.000 0.460 194 I N -2.322 117.778 120.570 -0.783 0.000 3.300 194 I HA 0.038 4.216 4.170 0.013 0.000 0.279 194 I C 1.296 177.426 176.117 0.021 0.000 1.172 194 I CA 0.766 61.928 61.300 -0.231 0.000 1.431 194 I CB 0.375 38.313 38.000 -0.104 0.000 1.240 194 I HN 0.204 nan 8.210 nan 0.000 0.453 195 T N -3.345 111.210 114.554 0.001 0.000 3.130 195 T HA 0.367 4.724 4.350 0.013 0.000 0.288 195 T C 1.274 176.173 174.700 0.331 0.000 0.936 195 T CA 0.410 62.675 62.100 0.276 0.000 0.897 195 T CB 0.877 69.881 68.868 0.226 0.000 1.178 195 T HN 0.427 nan 8.240 nan 0.000 0.543 196 G N 1.365 110.275 108.800 0.183 0.000 2.179 196 G HA2 -0.258 3.710 3.960 0.013 0.000 0.260 196 G HA3 -0.258 3.710 3.960 0.013 0.000 0.260 196 G C 0.306 175.185 174.900 -0.034 0.000 0.977 196 G CA 0.291 45.502 45.100 0.185 0.000 0.641 196 G HN 1.552 nan 8.290 nan 0.000 0.533 197 S N -0.949 114.692 115.700 -0.099 0.000 3.310 197 S HA -0.191 4.287 4.470 0.013 0.000 0.381 197 S C 1.657 176.160 174.600 -0.162 0.000 0.908 197 S CA 1.471 59.579 58.200 -0.153 0.000 1.333 197 S CB -1.134 61.895 63.200 -0.285 0.000 0.931 197 S HN 2.041 nan 8.310 nan 0.000 0.570 198 S N 2.443 118.110 115.700 -0.055 0.000 2.341 198 S HA 0.115 4.592 4.470 0.013 0.000 0.216 198 S C 1.261 175.832 174.600 -0.047 0.000 1.034 198 S CA 1.400 59.547 58.200 -0.088 0.000 0.964 198 S CB -0.337 62.788 63.200 -0.125 0.000 0.882 198 S HN 1.269 nan 8.310 nan 0.000 0.469 199 L N 0.830 122.069 121.223 0.027 0.000 4.625 199 L HA -0.136 4.211 4.340 0.013 0.000 0.428 199 L C -0.245 176.645 176.870 0.032 0.000 1.129 199 L CA 0.992 55.844 54.840 0.021 0.000 0.978 199 L CB -2.409 39.634 42.059 -0.026 0.000 2.043 199 L HN 0.532 nan 8.230 nan 0.000 0.847 200 N N -2.070 116.655 118.700 0.041 0.000 2.839 200 N HA 0.285 5.032 4.740 0.013 0.000 0.258 200 N C -2.237 173.283 175.510 0.018 0.000 1.150 200 N CA -1.155 51.916 53.050 0.034 0.000 0.957 200 N CB 1.740 40.246 38.487 0.031 0.000 1.560 200 N HN -0.362 nan 8.380 nan 0.000 0.588 201 P HA -0.056 nan 4.420 nan 0.000 0.215 201 P C 1.014 178.279 177.300 -0.059 0.000 1.153 201 P CA 1.608 64.707 63.100 -0.000 0.000 0.853 201 P CB 0.338 32.100 31.700 0.102 0.000 0.788 202 A N -0.102 122.625 122.820 -0.155 0.000 1.930 202 A HA -0.182 4.146 4.320 0.013 0.000 0.217 202 A C 2.396 179.907 177.584 -0.121 0.000 1.175 202 A CA 1.212 53.010 52.037 -0.399 0.000 0.627 202 A CB -1.030 17.845 19.000 -0.207 0.000 0.815 202 A HN -0.007 nan 8.150 nan 0.000 0.443 203 R N -0.306 120.173 120.500 -0.035 0.000 2.115 203 R HA -0.080 4.268 4.340 0.013 0.000 0.230 203 R C 1.698 177.977 176.300 -0.036 0.000 1.111 203 R CA 1.987 58.091 56.100 0.008 0.000 0.976 203 R CB -0.788 29.552 30.300 0.067 0.000 0.870 203 R HN 0.457 nan 8.270 nan 0.000 0.445 204 T N 0.912 115.412 114.554 -0.089 0.000 2.809 204 T HA -0.077 4.280 4.350 0.013 0.000 0.260 204 T C 1.382 175.972 174.700 -0.183 0.000 1.039 204 T CA 1.187 63.143 62.100 -0.240 0.000 1.141 204 T CB -0.401 68.237 68.868 -0.384 0.000 0.869 204 T HN 0.264 nan 8.240 nan 0.000 0.437 205 F N 2.286 122.186 119.950 -0.084 0.000 2.043 205 F HA -0.133 4.401 4.527 0.013 0.000 0.297 205 F C 2.351 178.116 175.800 -0.058 0.000 1.118 205 F CA 1.724 59.683 58.000 -0.069 0.000 1.202 205 F CB -1.029 37.812 39.000 -0.265 0.000 0.965 205 F HN 0.188 nan 8.300 nan 0.000 0.482 206 G N 0.497 109.333 108.800 0.060 0.000 2.719 206 G HA2 -0.322 3.646 3.960 0.013 0.000 0.219 206 G HA3 -0.322 3.646 3.960 0.013 0.000 0.219 206 G C -0.625 174.201 174.900 -0.125 0.000 1.234 206 G CA 1.366 46.463 45.100 -0.004 0.000 0.788 206 G HN 0.329 nan 8.290 nan 0.000 0.619 207 P HA -0.157 nan 4.420 nan 0.000 0.214 207 P C 1.484 178.702 177.300 -0.137 0.000 1.163 207 P CA 1.325 64.367 63.100 -0.097 0.000 0.889 207 P CB -0.209 31.462 31.700 -0.048 0.000 0.790 208 Y N -1.036 118.970 120.300 -0.491 0.000 2.193 208 Y HA -0.176 4.382 4.550 0.013 0.000 0.285 208 Y C 2.370 177.816 175.900 -0.758 0.000 1.166 208 Y CA 0.747 58.335 58.100 -0.852 0.000 1.181 208 Y CB -1.517 36.075 38.460 -1.447 0.000 0.976 208 Y HN -0.116 nan 8.280 nan 0.000 0.520 209 L N -0.370 120.631 121.223 -0.371 0.000 1.988 209 L HA -0.051 4.297 4.340 0.013 0.000 0.207 209 L C 2.595 179.426 176.870 -0.065 0.000 1.071 209 L CA 2.218 56.995 54.840 -0.105 0.000 0.744 209 L CB -1.255 40.633 42.059 -0.284 0.000 0.893 209 L HN 0.189 nan 8.230 nan 0.000 0.433 210 G N -1.039 107.704 108.800 -0.095 0.000 2.513 210 G HA2 -0.342 3.626 3.960 0.013 0.000 0.219 210 G HA3 -0.342 3.626 3.960 0.013 0.000 0.219 210 G C 1.252 176.108 174.900 -0.073 0.000 1.160 210 G CA 1.110 46.176 45.100 -0.056 0.000 0.767 210 G HN 0.446 nan 8.290 nan 0.000 0.571 211 D N 0.674 120.993 120.400 -0.135 0.000 2.092 211 D HA -0.124 4.524 4.640 0.013 0.000 0.193 211 D C 3.018 179.242 176.300 -0.127 0.000 0.994 211 D CA 1.762 55.665 54.000 -0.161 0.000 0.828 211 D CB -0.545 40.094 40.800 -0.269 0.000 0.963 211 D HN 0.456 nan 8.370 nan 0.000 0.450 212 S N -0.142 115.485 115.700 -0.121 0.000 2.474 212 S HA -0.055 4.423 4.470 0.013 0.000 0.235 212 S C 2.049 176.675 174.600 0.044 0.000 0.997 212 S CA 0.250 58.452 58.200 0.004 0.000 0.949 212 S CB -0.368 62.967 63.200 0.224 0.000 0.766 212 S HN 0.234 nan 8.310 nan 0.000 0.517 213 L N -0.494 120.743 121.223 0.024 0.000 2.179 213 L HA 0.317 4.665 4.340 0.013 0.000 0.208 213 L C 2.134 179.006 176.870 0.004 0.000 1.096 213 L CA 0.886 55.740 54.840 0.024 0.000 0.779 213 L CB -0.095 41.979 42.059 0.025 0.000 0.922 213 L HN 0.336 nan 8.230 nan 0.000 0.443 214 M N -0.510 119.080 119.600 -0.017 0.000 2.581 214 M HA 0.226 4.714 4.480 0.013 0.000 0.224 214 M C 1.052 177.334 176.300 -0.029 0.000 1.171 214 M CA 0.695 55.980 55.300 -0.024 0.000 0.993 214 M CB -0.013 32.565 32.600 -0.037 0.000 1.685 214 M HN 0.241 nan 8.290 nan 0.000 0.479 215 G N 0.310 109.097 108.800 -0.022 0.000 2.194 215 G HA2 -0.216 3.752 3.960 0.013 0.000 0.236 215 G HA3 -0.216 3.752 3.960 0.013 0.000 0.236 215 G C 0.207 175.085 174.900 -0.037 0.000 0.987 215 G CA 0.068 45.156 45.100 -0.021 0.000 0.635 215 G HN 0.471 nan 8.290 nan 0.000 0.520 216 I N 1.930 122.460 120.570 -0.067 0.000 2.361 216 I HA 0.260 4.437 4.170 0.013 0.000 0.282 216 I C 0.136 176.156 176.117 -0.162 0.000 1.075 216 I CA -0.886 60.349 61.300 -0.108 0.000 1.205 216 I CB 0.874 38.794 38.000 -0.133 0.000 1.406 216 I HN 0.105 nan 8.210 nan 0.000 0.481 217 N N 6.198 124.835 118.700 -0.105 0.000 2.442 217 N HA 0.275 5.022 4.740 0.013 0.000 0.265 217 N C -0.121 175.265 175.510 -0.207 0.000 1.138 217 N CA 0.138 53.129 53.050 -0.098 0.000 0.956 217 N CB 0.857 39.370 38.487 0.044 0.000 1.067 217 N HN 0.528 nan 8.380 nan 0.000 0.474 218 L N 2.908 123.834 121.223 -0.496 0.000 3.298 218 L HA 0.331 4.679 4.340 0.013 0.000 0.296 218 L C 0.412 177.102 176.870 -0.301 0.000 1.237 218 L CA -0.261 54.288 54.840 -0.486 0.000 1.038 218 L CB 0.096 41.602 42.059 -0.922 0.000 1.423 218 L HN 0.586 nan 8.230 nan 0.000 0.605 219 W N 0.134 121.456 121.300 0.037 0.000 2.538 219 W HA -0.117 4.550 4.660 0.012 0.000 0.254 219 W C 2.035 178.691 176.519 0.227 0.000 1.249 219 W CA 0.265 57.760 57.345 0.250 0.000 1.253 219 W CB -0.332 29.192 29.460 0.106 0.000 1.130 219 W HN 0.238 nan 8.180 nan 0.000 0.618 220 Q N -0.814 119.083 119.800 0.163 0.000 2.197 220 Q HA -0.226 4.122 4.340 0.013 0.000 0.207 220 Q C 1.214 177.177 176.000 -0.062 0.000 0.984 220 Q CA 1.742 57.488 55.803 -0.096 0.000 0.869 220 Q CB -0.857 27.598 28.738 -0.472 0.000 0.906 220 Q HN 0.492 nan 8.270 nan 0.000 0.426 221 Y N -2.234 118.292 120.300 0.378 0.000 2.482 221 Y HA 0.113 4.671 4.550 0.013 0.000 0.270 221 Y C 1.386 177.611 175.900 0.542 0.000 1.152 221 Y CA -0.671 57.680 58.100 0.420 0.000 1.292 221 Y CB -0.081 38.671 38.460 0.487 0.000 1.070 221 Y HN 0.043 nan 8.280 nan 0.000 0.528 222 F N 2.729 123.021 119.950 0.570 0.000 2.126 222 F HA -0.118 4.416 4.527 0.012 0.000 0.299 222 F C -0.643 175.337 175.800 0.300 0.000 1.096 222 F CA 0.702 58.965 58.000 0.438 0.000 1.255 222 F CB -1.412 37.908 39.000 0.533 0.000 0.997 222 F HN -0.034 nan 8.300 nan 0.000 0.479 223 P HA -0.218 nan 4.420 nan 0.000 0.217 223 P C 2.166 179.427 177.300 -0.065 0.000 1.148 223 P CA 1.805 64.933 63.100 0.046 0.000 0.828 223 P CB -0.261 31.490 31.700 0.086 0.000 0.783 224 I N -2.272 118.230 120.570 -0.114 0.000 2.423 224 I HA -0.242 3.936 4.170 0.013 0.000 0.254 224 I C 1.645 177.430 176.117 -0.553 0.000 1.151 224 I CA 1.522 62.605 61.300 -0.361 0.000 1.421 224 I CB -0.545 37.121 38.000 -0.556 0.000 1.079 224 I HN -0.061 nan 8.210 nan 0.000 0.431 225 Y N -1.492 118.761 120.300 -0.078 0.000 2.458 225 Y HA 0.157 4.715 4.550 0.013 0.000 0.256 225 Y C 1.684 177.439 175.900 -0.242 0.000 1.159 225 Y CA -0.042 57.966 58.100 -0.154 0.000 1.261 225 Y CB -0.125 38.226 38.460 -0.182 0.000 1.119 225 Y HN -0.108 nan 8.280 nan 0.000 0.524 226 V N -1.132 118.673 119.914 -0.180 0.000 2.721 226 V HA -0.085 4.043 4.120 0.013 0.000 0.236 226 V C 1.995 178.059 176.094 -0.050 0.000 1.116 226 V CA 0.698 62.913 62.300 -0.141 0.000 1.148 226 V CB -0.297 31.410 31.823 -0.194 0.000 0.886 226 V HN 0.168 nan 8.190 nan 0.000 0.490 227 I N 1.408 121.949 120.570 -0.050 0.000 2.127 227 I HA -0.181 3.997 4.170 0.013 0.000 0.241 227 I C 2.651 178.762 176.117 -0.010 0.000 1.075 227 I CA 2.062 63.352 61.300 -0.016 0.000 1.334 227 I CB -0.945 37.048 38.000 -0.011 0.000 1.040 227 I HN 0.429 nan 8.210 nan 0.000 0.405 228 G N 1.387 110.166 108.800 -0.035 0.000 2.514 228 G HA2 -0.210 3.758 3.960 0.013 0.000 0.217 228 G HA3 -0.210 3.758 3.960 0.013 0.000 0.217 228 G C -0.616 174.295 174.900 0.018 0.000 1.198 228 G CA 0.980 46.067 45.100 -0.022 0.000 0.780 228 G HN 0.293 nan 8.290 nan 0.000 0.565 229 P HA -0.057 nan 4.420 nan 0.000 0.215 229 P C 1.943 179.283 177.300 0.066 0.000 1.153 229 P CA 0.856 63.988 63.100 0.055 0.000 0.853 229 P CB -0.058 31.676 31.700 0.057 0.000 0.788 230 I N -1.287 119.319 120.570 0.060 0.000 2.163 230 I HA -0.191 3.986 4.170 0.013 0.000 0.240 230 I C 2.178 178.348 176.117 0.089 0.000 1.081 230 I CA 1.274 62.622 61.300 0.080 0.000 1.353 230 I CB -0.705 37.338 38.000 0.072 0.000 1.054 230 I HN -0.214 nan 8.210 nan 0.000 0.407 231 V N 1.026 120.979 119.914 0.065 0.000 2.469 231 V HA -0.244 3.884 4.120 0.013 0.000 0.251 231 V C 2.498 178.648 176.094 0.094 0.000 1.064 231 V CA 2.133 64.469 62.300 0.060 0.000 1.066 231 V CB -1.458 30.382 31.823 0.028 0.000 0.667 231 V HN 0.608 nan 8.190 nan 0.000 0.461 232 G N -0.563 108.301 108.800 0.107 0.000 2.402 232 G HA2 -0.144 3.823 3.960 0.013 0.000 0.216 232 G HA3 -0.144 3.823 3.960 0.013 0.000 0.216 232 G C 1.755 176.788 174.900 0.222 0.000 1.162 232 G CA 0.972 46.180 45.100 0.180 0.000 0.777 232 G HN 0.600 nan 8.290 nan 0.000 0.539 233 A N 0.099 123.008 122.820 0.149 0.000 1.873 233 A HA 0.136 4.464 4.320 0.013 0.000 0.215 233 A C 2.583 180.270 177.584 0.171 0.000 1.186 233 A CA 1.719 53.831 52.037 0.124 0.000 0.616 233 A CB -0.665 18.392 19.000 0.096 0.000 0.823 233 A HN 0.230 nan 8.150 nan 0.000 0.442 234 V N -0.006 120.026 119.914 0.197 0.000 2.427 234 V HA -0.223 3.905 4.120 0.013 0.000 0.248 234 V C 3.045 179.323 176.094 0.307 0.000 1.051 234 V CA 1.796 64.258 62.300 0.270 0.000 1.048 234 V CB -1.194 30.747 31.823 0.198 0.000 0.666 234 V HN 0.614 nan 8.190 nan 0.000 0.456 235 A N 0.194 123.157 122.820 0.239 0.000 1.865 235 A HA -0.185 4.142 4.320 0.013 0.000 0.217 235 A C 2.458 180.285 177.584 0.405 0.000 1.191 235 A CA 2.343 54.547 52.037 0.279 0.000 0.623 235 A CB -0.923 18.218 19.000 0.236 0.000 0.826 235 A HN 0.572 nan 8.150 nan 0.000 0.444 236 A N -0.215 122.836 122.820 0.386 0.000 1.883 236 A HA 0.118 4.446 4.320 0.013 0.000 0.217 236 A C 2.556 180.226 177.584 0.143 0.000 1.186 236 A CA 2.429 54.536 52.037 0.118 0.000 0.624 236 A CB -1.191 17.661 19.000 -0.246 0.000 0.822 236 A HN 1.152 nan 8.150 nan 0.000 0.444 237 A N -1.399 121.517 122.820 0.161 0.000 1.865 237 A HA -0.196 4.131 4.320 0.013 0.000 0.217 237 A C 1.982 179.657 177.584 0.153 0.000 1.191 237 A CA 1.647 53.751 52.037 0.112 0.000 0.623 237 A CB -0.992 18.073 19.000 0.109 0.000 0.826 237 A HN 0.734 nan 8.150 nan 0.000 0.444 238 W N -0.835 120.532 121.300 0.113 0.000 2.388 238 W HA 0.013 4.681 4.660 0.014 0.000 0.294 238 W C 2.038 178.649 176.519 0.153 0.000 1.212 238 W CA 1.092 58.506 57.345 0.114 0.000 1.271 238 W CB -0.532 28.976 29.460 0.080 0.000 1.126 238 W HN 0.360 nan 8.180 nan 0.000 0.535 239 L N -0.744 120.713 121.223 0.389 0.000 2.017 239 L HA -0.225 4.123 4.340 0.013 0.000 0.208 239 L C 2.360 179.400 176.870 0.284 0.000 1.073 239 L CA 1.845 56.877 54.840 0.321 0.000 0.745 239 L CB -1.367 40.901 42.059 0.347 0.000 0.894 239 L HN 0.130 nan 8.230 nan 0.000 0.432 240 Y N 0.586 120.958 120.300 0.120 0.000 2.081 240 Y HA -0.358 4.200 4.550 0.013 0.000 0.280 240 Y C 2.509 178.431 175.900 0.036 0.000 1.163 240 Y CA 2.473 60.601 58.100 0.046 0.000 1.135 240 Y CB -0.410 38.036 38.460 -0.024 0.000 0.970 240 Y HN 0.367 nan 8.280 nan 0.000 0.498 241 N N -1.156 117.646 118.700 0.169 0.000 2.104 241 N HA -0.283 4.465 4.740 0.013 0.000 0.190 241 N C 1.799 177.311 175.510 0.003 0.000 1.024 241 N CA 1.577 54.653 53.050 0.043 0.000 0.853 241 N CB -0.614 37.841 38.487 -0.053 0.000 1.008 241 N HN 0.502 nan 8.380 nan 0.000 0.424 242 Y N 1.881 122.174 120.300 -0.012 0.000 2.224 242 Y HA -0.106 4.451 4.550 0.013 0.000 0.289 242 Y C 2.085 177.955 175.900 -0.049 0.000 1.146 242 Y CA 1.229 59.329 58.100 0.001 0.000 1.182 242 Y CB -0.301 38.198 38.460 0.064 0.000 0.983 242 Y HN -0.026 nan 8.280 nan 0.000 0.524 243 L N -0.286 120.880 121.223 -0.095 0.000 2.179 243 L HA 0.003 4.350 4.340 0.013 0.000 0.208 243 L C 2.145 178.834 176.870 -0.302 0.000 1.096 243 L CA 0.864 55.575 54.840 -0.216 0.000 0.779 243 L CB -0.427 41.571 42.059 -0.103 0.000 0.922 243 L HN 0.311 nan 8.230 nan 0.000 0.443 244 A N -0.337 122.282 122.820 -0.336 0.000 2.462 244 A HA 0.502 4.830 4.320 0.013 0.000 0.261 244 A C 0.637 178.107 177.584 -0.189 0.000 1.323 244 A CA 0.394 52.250 52.037 -0.302 0.000 0.913 244 A CB -0.458 18.285 19.000 -0.429 0.000 1.028 244 A HN 0.198 nan 8.150 nan 0.000 0.511 245 K N -0.291 119.991 120.400 -0.196 0.000 2.548 245 K HA 0.640 4.968 4.320 0.013 0.000 0.282 245 K C 0.038 176.558 176.600 -0.134 0.000 1.006 245 K CA -0.224 55.977 56.287 -0.144 0.000 0.892 245 K CB 0.343 32.778 32.500 -0.109 0.000 1.499 245 K HN 0.384 nan 8.250 nan 0.000 0.433 246 E N 0.000 120.145 120.200 -0.091 0.000 2.725 246 E HA 0.000 4.358 4.350 0.013 0.000 0.291 246 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 246 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440