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 2exy_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR QGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEEMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLYSA ILARTLAKQE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.293 176.300 -0.011 0.000 0.893 18 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 18 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 19 R N 2.184 122.678 120.500 -0.010 0.000 2.261 19 R HA -0.094 4.245 4.340 -0.002 0.000 0.236 19 R C 1.896 178.189 176.300 -0.012 0.000 1.141 19 R CA 2.379 58.473 56.100 -0.010 0.000 1.001 19 R CB -0.278 30.017 30.300 -0.008 0.000 0.866 19 R HN 0.494 nan 8.270 nan 0.000 0.468 20 Q N -0.345 119.446 119.800 -0.015 0.000 2.089 20 Q HA -0.082 4.257 4.340 -0.002 0.000 0.195 20 Q C 1.989 177.977 176.000 -0.020 0.000 0.963 20 Q CA 1.091 56.883 55.803 -0.019 0.000 0.834 20 Q CB -0.152 28.572 28.738 -0.024 0.000 0.906 20 Q HN 0.485 nan 8.270 nan 0.000 0.452 21 L N 0.968 122.179 121.223 -0.020 0.000 1.991 21 L HA -0.306 4.033 4.340 -0.002 0.000 0.221 21 L C 2.414 179.276 176.870 -0.014 0.000 1.079 21 L CA 1.863 56.691 54.840 -0.019 0.000 0.778 21 L CB -0.483 41.567 42.059 -0.015 0.000 0.893 21 L HN 0.415 nan 8.230 nan 0.000 0.437 22 I N -0.942 119.621 120.570 -0.011 0.000 2.381 22 I HA -0.391 3.777 4.170 -0.002 0.000 0.255 22 I C 2.588 178.699 176.117 -0.009 0.000 1.140 22 I CA 1.391 62.685 61.300 -0.009 0.000 1.404 22 I CB -0.446 37.550 38.000 -0.008 0.000 1.075 22 I HN 0.325 nan 8.210 nan 0.000 0.433 23 R N 0.103 120.597 120.500 -0.011 0.000 2.080 23 R HA -0.052 4.287 4.340 -0.002 0.000 0.222 23 R C 2.381 178.675 176.300 -0.010 0.000 1.107 23 R CA 0.794 56.888 56.100 -0.010 0.000 0.980 23 R CB -0.120 30.173 30.300 -0.012 0.000 0.879 23 R HN 0.435 nan 8.270 nan 0.000 0.439 24 Q N 0.554 120.346 119.800 -0.014 0.000 2.050 24 Q HA -0.140 4.198 4.340 -0.002 0.000 0.202 24 Q C 2.232 178.227 176.000 -0.007 0.000 0.980 24 Q CA 1.290 57.085 55.803 -0.014 0.000 0.840 24 Q CB -0.114 28.608 28.738 -0.026 0.000 0.898 24 Q HN 0.304 nan 8.270 nan 0.000 0.424 25 L N 0.545 121.764 121.223 -0.007 0.000 1.956 25 L HA -0.244 4.094 4.340 -0.002 0.000 0.216 25 L C 2.219 179.087 176.870 -0.004 0.000 1.073 25 L CA 1.247 56.085 54.840 -0.004 0.000 0.762 25 L CB -0.580 41.476 42.059 -0.005 0.000 0.889 25 L HN 0.280 nan 8.230 nan 0.000 0.433 26 L N -0.336 120.884 121.223 -0.005 0.000 2.651 26 L HA -0.168 4.171 4.340 -0.002 0.000 0.236 26 L C 1.688 178.556 176.870 -0.004 0.000 1.173 26 L CA 0.348 55.185 54.840 -0.005 0.000 0.843 26 L CB -0.314 41.741 42.059 -0.006 0.000 0.964 26 L HN 0.292 nan 8.230 nan 0.000 0.454 27 E N -0.688 119.511 120.200 -0.003 0.000 2.572 27 E HA 0.101 4.450 4.350 -0.002 0.000 0.220 27 E C 0.731 177.333 176.600 0.004 0.000 0.945 27 E CA -0.177 56.223 56.400 -0.001 0.000 1.070 27 E CB 0.453 30.152 29.700 -0.001 0.000 1.090 27 E HN 0.148 nan 8.360 nan 0.000 0.506 28 R N 1.043 121.545 120.500 0.004 0.000 2.873 28 R HA -0.040 4.299 4.340 -0.002 0.000 0.267 28 R C -0.390 175.912 176.300 0.004 0.000 1.009 28 R CA 0.789 56.895 56.100 0.009 0.000 1.152 28 R CB 0.163 30.468 30.300 0.008 0.000 1.047 28 R HN -0.007 nan 8.270 nan 0.000 0.470 29 D N 1.324 121.728 120.400 0.006 0.000 2.802 29 D HA -0.176 4.463 4.640 -0.002 0.000 0.229 29 D C -1.338 174.960 176.300 -0.004 0.000 1.203 29 D CA 1.344 55.341 54.000 -0.004 0.000 0.712 29 D CB -0.382 40.406 40.800 -0.020 0.000 0.973 29 D HN 0.371 nan 8.370 nan 0.000 0.407 30 K N 1.204 121.607 120.400 0.005 0.000 2.701 30 K HA 0.262 4.580 4.320 -0.002 0.000 0.212 30 K C -0.696 175.911 176.600 0.012 0.000 1.035 30 K CA -0.572 55.718 56.287 0.005 0.000 1.048 30 K CB 1.417 33.920 32.500 0.005 0.000 1.234 30 K HN -0.015 nan 8.250 nan 0.000 0.540 31 T N 2.838 117.399 114.554 0.011 0.000 2.829 31 T HA 0.280 4.628 4.350 -0.002 0.000 0.282 31 T C -2.455 172.257 174.700 0.020 0.000 0.990 31 T CA -1.649 60.462 62.100 0.019 0.000 1.028 31 T CB 1.135 70.015 68.868 0.020 0.000 0.951 31 T HN 0.149 nan 8.240 nan 0.000 0.460 32 P HA 0.018 nan 4.420 nan 0.000 0.253 32 P C 1.113 178.430 177.300 0.028 0.000 1.170 32 P CA 0.085 63.197 63.100 0.021 0.000 0.806 32 P CB 0.174 31.888 31.700 0.023 0.000 0.775 33 L N 4.105 125.341 121.223 0.023 0.000 2.085 33 L HA -0.354 3.984 4.340 -0.002 0.000 0.218 33 L C 1.957 178.864 176.870 0.063 0.000 1.080 33 L CA 2.292 57.154 54.840 0.036 0.000 0.776 33 L CB -0.440 41.629 42.059 0.017 0.000 0.891 33 L HN 0.399 nan 8.230 nan 0.000 0.437 34 A N -0.480 122.362 122.820 0.038 0.000 2.015 34 A HA -0.161 4.157 4.320 -0.002 0.000 0.219 34 A C 2.148 179.787 177.584 0.092 0.000 1.163 34 A CA 1.664 53.731 52.037 0.050 0.000 0.646 34 A CB -0.687 18.310 19.000 -0.004 0.000 0.806 34 A HN 0.561 nan 8.150 nan 0.000 0.448 35 I N -0.425 120.186 120.570 0.069 0.000 2.315 35 I HA -0.228 3.940 4.170 -0.002 0.000 0.248 35 I C 2.320 178.481 176.117 0.073 0.000 1.117 35 I CA 0.879 62.221 61.300 0.069 0.000 1.404 35 I CB -0.184 37.847 38.000 0.052 0.000 1.071 35 I HN 0.341 nan 8.210 nan 0.000 0.419 36 L N -0.304 120.964 121.223 0.075 0.000 1.961 36 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 36 L C 2.559 179.467 176.870 0.063 0.000 1.072 36 L CA 1.548 56.426 54.840 0.063 0.000 0.749 36 L CB -0.862 41.235 42.059 0.063 0.000 0.889 36 L HN 0.170 nan 8.230 nan 0.000 0.432 37 F N -0.015 119.925 119.950 -0.017 0.000 2.271 37 F HA -0.307 4.218 4.527 -0.003 0.000 0.302 37 F C 2.369 178.149 175.800 -0.033 0.000 1.063 37 F CA 1.353 59.334 58.000 -0.031 0.000 1.362 37 F CB 0.035 39.001 39.000 -0.057 0.000 1.060 37 F HN 0.056 nan 8.300 nan 0.000 0.521 38 M N -0.110 119.513 119.600 0.038 0.000 2.216 38 M HA 0.075 4.553 4.480 -0.002 0.000 0.264 38 M C 2.645 178.908 176.300 -0.062 0.000 1.080 38 M CA 1.331 56.631 55.300 -0.001 0.000 1.153 38 M CB -1.822 30.844 32.600 0.109 0.000 1.356 38 M HN 0.219 nan 8.290 nan 0.000 0.432 39 A N 0.497 123.300 122.820 -0.028 0.000 2.042 39 A HA -0.105 4.213 4.320 -0.002 0.000 0.222 39 A C 2.361 179.904 177.584 -0.068 0.000 1.167 39 A CA 2.212 54.235 52.037 -0.023 0.000 0.649 39 A CB -0.837 18.167 19.000 0.007 0.000 0.809 39 A HN 0.495 nan 8.150 nan 0.000 0.457 40 A N -0.819 121.912 122.820 -0.149 0.000 1.897 40 A HA 0.097 4.416 4.320 -0.002 0.000 0.215 40 A C 2.188 179.651 177.584 -0.203 0.000 1.181 40 A CA 1.537 53.458 52.037 -0.193 0.000 0.620 40 A CB -0.745 18.068 19.000 -0.312 0.000 0.821 40 A HN 0.402 nan 8.150 nan 0.000 0.443 41 V N -0.395 119.360 119.914 -0.264 0.000 2.358 41 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 41 V C 2.529 178.584 176.094 -0.067 0.000 1.047 41 V CA 1.747 63.951 62.300 -0.160 0.000 1.035 41 V CB -0.827 30.936 31.823 -0.101 0.000 0.658 41 V HN 0.343 nan 8.190 nan 0.000 0.452 42 V N 1.042 120.925 119.914 -0.051 0.000 2.214 42 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 42 V C 2.706 178.776 176.094 -0.041 0.000 1.047 42 V CA 2.498 64.775 62.300 -0.038 0.000 0.998 42 V CB -1.596 30.211 31.823 -0.026 0.000 0.633 42 V HN 0.580 nan 8.190 nan 0.000 0.446 43 G N -0.508 108.270 108.800 -0.036 0.000 2.681 43 G HA2 -0.374 3.584 3.960 -0.002 0.000 0.220 43 G HA3 -0.374 3.584 3.960 -0.002 0.000 0.220 43 G C 1.656 176.547 174.900 -0.015 0.000 1.210 43 G CA 2.052 47.139 45.100 -0.022 0.000 0.783 43 G HN 0.469 nan 8.290 nan 0.000 0.609 44 T N 1.028 115.568 114.554 -0.024 0.000 2.653 44 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 44 T C 2.372 177.069 174.700 -0.004 0.000 1.035 44 T CA 1.483 63.580 62.100 -0.005 0.000 1.154 44 T CB -0.257 68.598 68.868 -0.021 0.000 0.862 44 T HN 0.069 nan 8.240 nan 0.000 0.441 45 L N 0.562 121.768 121.223 -0.028 0.000 2.027 45 L HA -0.014 4.324 4.340 -0.002 0.000 0.206 45 L C 2.666 179.502 176.870 -0.057 0.000 1.074 45 L CA 1.183 55.995 54.840 -0.046 0.000 0.745 45 L CB -0.961 41.059 42.059 -0.064 0.000 0.898 45 L HN 0.123 nan 8.230 nan 0.000 0.433 46 V N -0.162 119.721 119.914 -0.051 0.000 2.453 46 V HA -0.274 3.845 4.120 -0.002 0.000 0.252 46 V C 2.425 178.506 176.094 -0.021 0.000 1.068 46 V CA 1.789 64.059 62.300 -0.049 0.000 1.070 46 V CB -1.668 30.135 31.823 -0.033 0.000 0.664 46 V HN 0.589 nan 8.190 nan 0.000 0.461 47 G N 0.308 109.111 108.800 0.005 0.000 2.616 47 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.215 47 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.215 47 G C 1.333 176.251 174.900 0.029 0.000 1.284 47 G CA 0.762 45.892 45.100 0.049 0.000 0.823 47 G HN 0.315 nan 8.290 nan 0.000 0.569 48 L N 1.670 122.896 121.223 0.005 0.000 2.151 48 L HA -0.188 4.151 4.340 -0.002 0.000 0.215 48 L C 3.216 180.024 176.870 -0.103 0.000 1.084 48 L CA 1.750 56.549 54.840 -0.068 0.000 0.764 48 L CB -1.703 40.322 42.059 -0.056 0.000 0.891 48 L HN 0.368 nan 8.230 nan 0.000 0.435 49 A N -0.091 122.675 122.820 -0.089 0.000 1.824 49 A HA -0.108 4.210 4.320 -0.002 0.000 0.215 49 A C 2.555 180.133 177.584 -0.010 0.000 1.209 49 A CA 2.116 54.078 52.037 -0.126 0.000 0.614 49 A CB -1.106 17.796 19.000 -0.164 0.000 0.852 49 A HN 0.372 nan 8.150 nan 0.000 0.447 50 A N -0.804 122.034 122.820 0.030 0.000 1.954 50 A HA -0.159 4.160 4.320 -0.002 0.000 0.222 50 A C 2.260 179.956 177.584 0.186 0.000 1.199 50 A CA 2.394 54.510 52.037 0.131 0.000 0.657 50 A CB -1.265 17.794 19.000 0.098 0.000 0.823 50 A HN 0.500 nan 8.150 nan 0.000 0.463 51 V N -0.513 119.462 119.914 0.101 0.000 2.223 51 V HA -0.257 3.861 4.120 -0.002 0.000 0.244 51 V C 3.086 179.188 176.094 0.013 0.000 1.045 51 V CA 2.203 64.526 62.300 0.038 0.000 1.000 51 V CB -1.380 30.325 31.823 -0.197 0.000 0.635 51 V HN 0.677 nan 8.190 nan 0.000 0.445 52 A N -0.513 122.294 122.820 -0.022 0.000 1.917 52 A HA -0.290 4.028 4.320 -0.002 0.000 0.219 52 A C 2.125 179.845 177.584 0.227 0.000 1.182 52 A CA 2.342 54.408 52.037 0.048 0.000 0.633 52 A CB -0.828 18.193 19.000 0.035 0.000 0.819 52 A HN 0.531 nan 8.150 nan 0.000 0.448 53 F N 1.242 121.328 119.950 0.228 0.000 2.043 53 F HA -0.240 4.285 4.527 -0.003 0.000 0.297 53 F C 1.926 177.757 175.800 0.052 0.000 1.121 53 F CA 2.340 60.503 58.000 0.271 0.000 1.199 53 F CB -0.731 38.451 39.000 0.302 0.000 0.968 53 F HN 0.372 nan 8.300 nan 0.000 0.478 54 D N 0.055 120.471 120.400 0.028 0.000 2.116 54 D HA -0.203 4.436 4.640 -0.002 0.000 0.193 54 D C 2.112 178.358 176.300 -0.090 0.000 0.998 54 D CA 1.581 55.532 54.000 -0.083 0.000 0.836 54 D CB -0.091 40.762 40.800 0.088 0.000 0.951 54 D HN 0.135 nan 8.370 nan 0.000 0.449 55 K N 0.017 120.400 120.400 -0.028 0.000 1.991 55 K HA -0.084 4.234 4.320 -0.002 0.000 0.212 55 K C 2.290 178.883 176.600 -0.013 0.000 1.049 55 K CA 1.384 57.665 56.287 -0.010 0.000 0.932 55 K CB -1.196 31.296 32.500 -0.013 0.000 0.717 55 K HN 0.302 nan 8.250 nan 0.000 0.441 56 G N 1.557 110.313 108.800 -0.074 0.000 2.491 56 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 56 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 56 G C 1.769 176.619 174.900 -0.084 0.000 1.180 56 G CA 1.383 46.423 45.100 -0.100 0.000 0.774 56 G HN 0.134 nan 8.290 nan 0.000 0.562 57 V N 1.699 121.449 119.914 -0.274 0.000 2.277 57 V HA -0.275 3.844 4.120 -0.002 0.000 0.253 57 V C 3.316 179.352 176.094 -0.096 0.000 1.067 57 V CA 2.439 64.579 62.300 -0.267 0.000 1.047 57 V CB -1.097 30.479 31.823 -0.411 0.000 0.649 57 V HN 0.561 nan 8.190 nan 0.000 0.447 58 A N -1.112 121.679 122.820 -0.048 0.000 1.835 58 A HA -0.291 4.027 4.320 -0.002 0.000 0.215 58 A C 1.948 179.558 177.584 0.044 0.000 1.199 58 A CA 1.909 53.945 52.037 -0.002 0.000 0.615 58 A CB -1.213 17.797 19.000 0.017 0.000 0.838 58 A HN 0.693 nan 8.150 nan 0.000 0.444 59 W N 0.620 121.867 121.300 -0.089 0.000 2.276 59 W HA -0.301 4.357 4.660 -0.003 0.000 0.307 59 W C 1.746 178.217 176.519 -0.080 0.000 1.240 59 W CA 2.428 59.728 57.345 -0.074 0.000 1.249 59 W CB -0.228 29.189 29.460 -0.072 0.000 1.140 59 W HN 0.319 nan 8.180 nan 0.000 0.519 60 L N -0.614 120.722 121.223 0.188 0.000 2.049 60 L HA -0.198 4.141 4.340 -0.002 0.000 0.203 60 L C 2.612 179.400 176.870 -0.136 0.000 1.074 60 L CA 1.505 56.368 54.840 0.039 0.000 0.749 60 L CB -1.260 40.860 42.059 0.102 0.000 0.907 60 L HN -0.065 nan 8.230 nan 0.000 0.439 61 Q N -0.141 119.604 119.800 -0.092 0.000 2.308 61 Q HA -0.248 4.091 4.340 -0.002 0.000 0.209 61 Q C 1.884 177.794 176.000 -0.149 0.000 0.985 61 Q CA 1.586 57.328 55.803 -0.101 0.000 0.881 61 Q CB -0.279 28.419 28.738 -0.068 0.000 0.917 61 Q HN 0.497 nan 8.270 nan 0.000 0.443 62 N N -0.306 118.265 118.700 -0.215 0.000 2.092 62 N HA -0.188 4.550 4.740 -0.002 0.000 0.189 62 N C 1.640 176.956 175.510 -0.322 0.000 1.040 62 N CA 0.676 53.568 53.050 -0.264 0.000 0.845 62 N CB 0.176 38.458 38.487 -0.340 0.000 1.017 62 N HN 0.070 nan 8.380 nan 0.000 0.426 63 Q N 1.151 120.659 119.800 -0.487 0.000 2.133 63 Q HA -0.101 4.238 4.340 -0.002 0.000 0.208 63 Q C 1.311 177.152 176.000 -0.265 0.000 0.991 63 Q CA 1.429 56.967 55.803 -0.441 0.000 0.867 63 Q CB -0.288 28.117 28.738 -0.555 0.000 0.911 63 Q HN 0.354 nan 8.270 nan 0.000 0.417 64 R N -0.754 119.615 120.500 -0.218 0.000 2.395 64 R HA -0.038 4.300 4.340 -0.002 0.000 0.202 64 R C 0.962 177.157 176.300 -0.176 0.000 1.088 64 R CA 0.490 56.491 56.100 -0.165 0.000 1.090 64 R CB -0.043 30.181 30.300 -0.127 0.000 0.876 64 R HN 0.302 nan 8.270 nan 0.000 0.477 65 M N -1.838 117.652 119.600 -0.183 0.000 2.971 65 M HA 0.133 4.611 4.480 -0.002 0.000 0.238 65 M C 1.777 177.994 176.300 -0.139 0.000 1.582 65 M CA 0.748 55.947 55.300 -0.169 0.000 1.223 65 M CB -0.875 31.638 32.600 -0.146 0.000 1.238 65 M HN 0.091 nan 8.290 nan 0.000 0.568 66 G N 0.239 108.955 108.800 -0.140 0.000 3.229 66 G HA2 0.294 4.253 3.960 -0.002 0.000 0.214 66 G HA3 0.294 4.253 3.960 -0.002 0.000 0.214 66 G C 0.934 175.788 174.900 -0.076 0.000 1.256 66 G CA 0.975 46.021 45.100 -0.090 0.000 1.042 66 G HN 0.512 nan 8.290 nan 0.000 0.497 67 A N -0.934 121.825 122.820 -0.100 0.000 1.817 67 A HA 0.385 4.704 4.320 -0.002 0.000 0.204 67 A C 1.933 179.462 177.584 -0.092 0.000 1.741 67 A CA -0.030 51.930 52.037 -0.130 0.000 1.196 67 A CB -0.009 18.897 19.000 -0.157 0.000 1.211 67 A HN 0.223 nan 8.150 nan 0.000 0.450 68 L N -0.342 120.793 121.223 -0.147 0.000 2.007 68 L HA -0.085 4.253 4.340 -0.002 0.000 0.205 68 L C 2.471 179.260 176.870 -0.135 0.000 1.073 68 L CA 1.589 56.296 54.840 -0.221 0.000 0.744 68 L CB -0.393 41.413 42.059 -0.421 0.000 0.898 68 L HN 0.301 nan 8.230 nan 0.000 0.435 69 V N -0.330 119.523 119.914 -0.102 0.000 2.392 69 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 69 V C 2.623 178.720 176.094 0.006 0.000 1.059 69 V CA 1.979 64.251 62.300 -0.046 0.000 1.051 69 V CB -0.737 31.061 31.823 -0.042 0.000 0.658 69 V HN 0.570 nan 8.190 nan 0.000 0.455 70 H N 1.079 120.105 119.070 -0.074 0.000 2.426 70 H HA -0.137 4.418 4.556 -0.002 0.000 0.298 70 H C 1.697 177.003 175.328 -0.036 0.000 1.107 70 H CA 2.083 58.100 56.048 -0.052 0.000 1.298 70 H CB -0.133 29.593 29.762 -0.059 0.000 1.377 70 H HN 0.650 nan 8.280 nan 0.000 0.519 71 T N -3.139 111.512 114.554 0.163 0.000 3.380 71 T HA 0.590 4.938 4.350 -0.002 0.000 0.289 71 T C 1.524 176.258 174.700 0.057 0.000 1.012 71 T CA 0.182 62.352 62.100 0.117 0.000 0.944 71 T CB 0.063 69.014 68.868 0.138 0.000 1.172 71 T HN 0.323 nan 8.240 nan 0.000 0.502 72 A N 2.256 125.097 122.820 0.036 0.000 2.076 72 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 72 A C 1.972 179.614 177.584 0.097 0.000 1.160 72 A CA 1.787 53.862 52.037 0.062 0.000 0.653 72 A CB -0.651 18.377 19.000 0.047 0.000 0.801 72 A HN 0.771 nan 8.150 nan 0.000 0.455 73 D N 0.580 121.021 120.400 0.067 0.000 2.077 73 D HA -0.152 4.486 4.640 -0.002 0.000 0.193 73 D C 0.918 177.281 176.300 0.105 0.000 0.989 73 D CA 1.042 55.084 54.000 0.071 0.000 0.831 73 D CB -0.910 39.913 40.800 0.039 0.000 0.979 73 D HN 0.306 nan 8.370 nan 0.000 0.449 74 N N -0.204 118.555 118.700 0.097 0.000 2.431 74 N HA -0.070 4.668 4.740 -0.002 0.000 0.265 74 N C 0.096 175.704 175.510 0.164 0.000 1.184 74 N CA -0.134 52.987 53.050 0.118 0.000 0.943 74 N CB 0.354 38.892 38.487 0.084 0.000 1.080 74 N HN 0.179 nan 8.380 nan 0.000 0.477 75 Y N 6.886 127.229 120.300 0.070 0.000 2.084 75 Y HA 0.066 4.615 4.550 -0.002 0.000 0.279 75 Y C -0.919 175.039 175.900 0.096 0.000 1.119 75 Y CA 1.642 59.797 58.100 0.092 0.000 1.101 75 Y CB -0.906 37.589 38.460 0.058 0.000 0.989 75 Y HN 0.517 nan 8.280 nan 0.000 0.484 76 P HA -0.170 nan 4.420 nan 0.000 0.223 76 P C 1.471 178.782 177.300 0.019 0.000 1.144 76 P CA 1.207 64.355 63.100 0.080 0.000 0.783 76 P CB -0.084 31.692 31.700 0.127 0.000 0.771 77 L N -1.611 119.636 121.223 0.039 0.000 2.217 77 L HA -0.067 4.272 4.340 -0.002 0.000 0.211 77 L C 1.873 178.748 176.870 0.009 0.000 1.107 77 L CA 1.512 56.369 54.840 0.028 0.000 0.783 77 L CB -0.911 41.175 42.059 0.046 0.000 0.919 77 L HN -0.087 nan 8.230 nan 0.000 0.442 78 L N -1.953 119.268 121.223 -0.003 0.000 2.004 78 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 78 L C 2.313 179.195 176.870 0.020 0.000 1.089 78 L CA 0.552 55.388 54.840 -0.006 0.000 0.756 78 L CB -0.858 41.251 42.059 0.084 0.000 0.900 78 L HN 0.098 nan 8.230 nan 0.000 0.440 79 L N -0.087 121.135 121.223 -0.002 0.000 2.123 79 L HA -0.312 4.026 4.340 -0.002 0.000 0.217 79 L C 2.514 179.431 176.870 0.078 0.000 1.081 79 L CA 2.162 57.024 54.840 0.036 0.000 0.772 79 L CB -2.035 39.980 42.059 -0.072 0.000 0.890 79 L HN 0.434 nan 8.230 nan 0.000 0.437 80 T N 0.141 114.711 114.554 0.026 0.000 2.668 80 T HA -0.108 4.241 4.350 -0.002 0.000 0.258 80 T C 2.007 176.759 174.700 0.086 0.000 1.051 80 T CA 1.795 63.907 62.100 0.021 0.000 1.155 80 T CB -0.444 68.416 68.868 -0.014 0.000 0.864 80 T HN 0.365 nan 8.240 nan 0.000 0.413 81 V N 1.054 120.993 119.914 0.042 0.000 2.392 81 V HA 0.043 4.162 4.120 -0.002 0.000 0.249 81 V C 2.143 178.262 176.094 0.042 0.000 1.059 81 V CA 1.502 63.817 62.300 0.026 0.000 1.051 81 V CB -1.460 30.346 31.823 -0.029 0.000 0.658 81 V HN 0.419 nan 8.190 nan 0.000 0.455 82 A N -1.905 120.946 122.820 0.051 0.000 2.416 82 A HA 0.489 4.807 4.320 -0.002 0.000 0.252 82 A C 1.267 178.937 177.584 0.144 0.000 1.353 82 A CA 0.639 52.706 52.037 0.049 0.000 0.996 82 A CB -0.766 18.255 19.000 0.034 0.000 0.961 82 A HN 0.773 nan 8.150 nan 0.000 0.523 83 F N -1.750 118.201 119.950 0.003 0.000 2.533 83 F HA 0.221 4.747 4.527 -0.002 0.000 0.313 83 F C 1.233 177.041 175.800 0.014 0.000 0.834 83 F CA 0.296 58.307 58.000 0.018 0.000 1.061 83 F CB 0.073 39.084 39.000 0.020 0.000 0.915 83 F HN 0.102 nan 8.300 nan 0.000 0.693 84 L N -0.054 121.374 121.223 0.343 0.000 2.141 84 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 84 L C 2.169 179.088 176.870 0.082 0.000 1.094 84 L CA 1.344 56.316 54.840 0.219 0.000 0.763 84 L CB -1.010 41.137 42.059 0.146 0.000 0.908 84 L HN 0.317 nan 8.230 nan 0.000 0.437 85 C N -0.997 118.326 119.300 0.038 0.000 2.457 85 C HA -0.063 4.396 4.460 -0.002 0.000 0.278 85 C C 2.967 177.947 174.990 -0.016 0.000 1.309 85 C CA 0.646 59.662 59.018 -0.004 0.000 1.735 85 C CB -0.459 27.262 27.740 -0.033 0.000 1.992 85 C HN 0.439 nan 8.230 nan 0.000 0.493 86 S N 0.536 116.210 115.700 -0.044 0.000 2.522 86 S HA 0.101 4.570 4.470 -0.002 0.000 0.227 86 S C 1.851 176.394 174.600 -0.094 0.000 0.986 86 S CA 0.865 59.020 58.200 -0.076 0.000 0.929 86 S CB -0.105 63.022 63.200 -0.121 0.000 0.769 86 S HN 0.699 nan 8.310 nan 0.000 0.529 87 A N 0.903 123.668 122.820 -0.092 0.000 1.884 87 A HA 0.166 4.485 4.320 -0.002 0.000 0.212 87 A C 2.084 179.696 177.584 0.048 0.000 1.265 87 A CA 0.559 52.564 52.037 -0.053 0.000 0.626 87 A CB -0.884 18.118 19.000 0.004 0.000 0.943 87 A HN 0.266 nan 8.150 nan 0.000 0.466 88 V N 0.582 120.532 119.914 0.060 0.000 2.546 88 V HA -0.254 3.865 4.120 -0.002 0.000 0.254 88 V C 2.374 178.531 176.094 0.104 0.000 1.076 88 V CA 1.864 64.211 62.300 0.078 0.000 1.087 88 V CB -0.721 31.131 31.823 0.048 0.000 0.674 88 V HN 0.493 nan 8.190 nan 0.000 0.470 89 L N -0.855 120.416 121.223 0.080 0.000 2.221 89 L HA 0.103 4.442 4.340 -0.002 0.000 0.202 89 L C 2.651 179.640 176.870 0.199 0.000 1.074 89 L CA 1.092 55.993 54.840 0.101 0.000 0.795 89 L CB -0.634 41.443 42.059 0.030 0.000 0.960 89 L HN 0.309 nan 8.230 nan 0.000 0.458 90 A N -0.025 122.892 122.820 0.162 0.000 1.933 90 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 90 A C 2.279 180.091 177.584 0.380 0.000 1.175 90 A CA 1.406 53.588 52.037 0.242 0.000 0.628 90 A CB -0.335 18.794 19.000 0.216 0.000 0.814 90 A HN 0.271 nan 8.150 nan 0.000 0.444 91 M N -1.897 117.863 119.600 0.268 0.000 2.091 91 M HA -0.077 4.401 4.480 -0.002 0.000 0.259 91 M C 2.178 178.671 176.300 0.323 0.000 1.076 91 M CA 1.978 57.425 55.300 0.245 0.000 1.111 91 M CB -0.737 31.945 32.600 0.136 0.000 1.291 91 M HN 0.518 nan 8.290 nan 0.000 0.417 92 F N 1.348 121.396 119.950 0.163 0.000 2.257 92 F HA -0.209 4.317 4.527 -0.002 0.000 0.302 92 F C 1.754 177.665 175.800 0.185 0.000 1.056 92 F CA 1.556 59.673 58.000 0.194 0.000 1.353 92 F CB -0.680 38.393 39.000 0.121 0.000 1.064 92 F HN 0.079 nan 8.300 nan 0.000 0.520 93 G N -0.669 108.306 108.800 0.291 0.000 2.547 93 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.214 93 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.214 93 G C 1.269 176.152 174.900 -0.028 0.000 1.254 93 G CA 0.759 45.917 45.100 0.096 0.000 0.817 93 G HN 0.429 nan 8.290 nan 0.000 0.551 94 Y N 0.243 120.514 120.300 -0.050 0.000 2.096 94 Y HA -0.213 4.336 4.550 -0.002 0.000 0.278 94 Y C 2.403 178.232 175.900 -0.118 0.000 1.192 94 Y CA 1.645 59.655 58.100 -0.150 0.000 1.143 94 Y CB -0.853 37.511 38.460 -0.160 0.000 0.963 94 Y HN 0.253 nan 8.280 nan 0.000 0.505 95 F N 0.081 120.024 119.950 -0.013 0.000 2.008 95 F HA -0.363 4.162 4.527 -0.002 0.000 0.297 95 F C 2.214 177.934 175.800 -0.132 0.000 1.156 95 F CA 1.176 59.129 58.000 -0.078 0.000 1.191 95 F CB -0.510 38.429 39.000 -0.101 0.000 0.955 95 F HN -0.075 nan 8.300 nan 0.000 0.497 96 L N 0.355 121.226 121.223 -0.588 0.000 2.198 96 L HA -0.292 4.047 4.340 -0.002 0.000 0.218 96 L C 2.250 178.884 176.870 -0.393 0.000 1.084 96 L CA 1.395 55.800 54.840 -0.725 0.000 0.779 96 L CB -1.543 40.117 42.059 -0.665 0.000 0.890 96 L HN 0.255 nan 8.230 nan 0.000 0.439 97 V N -0.533 119.219 119.914 -0.271 0.000 2.256 97 V HA -0.165 3.953 4.120 -0.002 0.000 0.240 97 V C 2.582 178.572 176.094 -0.173 0.000 1.036 97 V CA 1.115 63.289 62.300 -0.210 0.000 1.008 97 V CB -0.358 31.314 31.823 -0.251 0.000 0.648 97 V HN 0.392 nan 8.190 nan 0.000 0.453 98 R N 0.653 121.038 120.500 -0.191 0.000 2.139 98 R HA -0.213 4.126 4.340 -0.002 0.000 0.243 98 R C 2.036 178.306 176.300 -0.049 0.000 1.145 98 R CA 1.494 57.506 56.100 -0.146 0.000 0.976 98 R CB -0.447 29.782 30.300 -0.118 0.000 0.866 98 R HN 0.307 nan 8.270 nan 0.000 0.449 99 K N -0.818 119.558 120.400 -0.042 0.000 2.374 99 K HA 0.037 4.356 4.320 -0.002 0.000 0.196 99 K C 0.125 176.584 176.600 -0.235 0.000 1.023 99 K CA 0.511 56.744 56.287 -0.090 0.000 1.103 99 K CB 0.452 32.907 32.500 -0.075 0.000 0.848 99 K HN 0.113 nan 8.250 nan 0.000 0.528 100 Y N -1.848 118.308 120.300 -0.240 0.000 2.648 100 Y HA 0.464 5.013 4.550 -0.002 0.000 0.270 100 Y C -0.397 175.397 175.900 -0.178 0.000 1.043 100 Y CA -0.329 57.651 58.100 -0.200 0.000 1.238 100 Y CB 1.524 39.842 38.460 -0.237 0.000 1.385 100 Y HN 0.003 nan 8.280 nan 0.000 0.569 101 A N -0.274 122.521 122.820 -0.040 0.000 1.959 101 A HA 0.366 4.685 4.320 -0.002 0.000 0.239 101 A C -2.571 174.944 177.584 -0.115 0.000 1.707 101 A CA -0.579 51.401 52.037 -0.095 0.000 1.784 101 A CB -0.469 18.458 19.000 -0.121 0.000 0.844 101 A HN -0.049 nan 8.150 nan 0.000 0.888 102 P HA -0.182 nan 4.420 nan 0.000 0.235 102 P C 1.039 178.270 177.300 -0.115 0.000 1.166 102 P CA 1.849 64.874 63.100 -0.124 0.000 0.760 102 P CB 0.008 31.663 31.700 -0.074 0.000 0.815 103 E N -1.437 118.697 120.200 -0.111 0.000 2.340 103 E HA 0.144 4.493 4.350 -0.002 0.000 0.198 103 E C 1.897 178.433 176.600 -0.106 0.000 0.961 103 E CA 0.267 56.608 56.400 -0.099 0.000 0.905 103 E CB -0.699 28.944 29.700 -0.095 0.000 0.884 103 E HN 0.046 nan 8.360 nan 0.000 0.491 104 A N 2.424 125.172 122.820 -0.120 0.000 2.024 104 A HA 0.010 4.328 4.320 -0.002 0.000 0.220 104 A C 1.686 179.196 177.584 -0.123 0.000 1.164 104 A CA 1.184 53.152 52.037 -0.115 0.000 0.643 104 A CB -1.126 17.801 19.000 -0.121 0.000 0.806 104 A HN 0.297 nan 8.150 nan 0.000 0.451 105 G N -1.936 106.768 108.800 -0.160 0.000 2.712 105 G HA2 0.498 4.456 3.960 -0.002 0.000 0.258 105 G HA3 0.498 4.456 3.960 -0.002 0.000 0.258 105 G C 0.915 175.728 174.900 -0.144 0.000 1.241 105 G CA 0.135 45.121 45.100 -0.190 0.000 0.923 105 G HN 1.663 nan 8.290 nan 0.000 0.548 106 G N -1.076 107.612 108.800 -0.188 0.000 2.692 106 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.248 106 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.248 106 G C 1.344 176.288 174.900 0.073 0.000 1.340 106 G CA 0.794 45.756 45.100 -0.229 0.000 0.896 106 G HN 1.712 nan 8.290 nan 0.000 0.570 107 S N -0.883 114.990 115.700 0.288 0.000 2.398 107 S HA 0.191 4.660 4.470 -0.002 0.000 0.220 107 S C 2.302 176.970 174.600 0.114 0.000 1.038 107 S CA 3.514 61.895 58.200 0.302 0.000 1.080 107 S CB -0.691 62.553 63.200 0.073 0.000 1.039 107 S HN 2.853 nan 8.310 nan 0.000 0.419 108 G N -0.848 107.976 108.800 0.039 0.000 2.234 108 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.153 108 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.153 108 G C 0.650 175.570 174.900 0.034 0.000 1.013 108 G CA 0.252 45.361 45.100 0.016 0.000 0.712 108 G HN 0.498 nan 8.290 nan 0.000 0.491 109 I N 0.247 120.845 120.570 0.047 0.000 3.194 109 I HA 0.094 4.262 4.170 -0.002 0.000 0.271 109 I C -0.506 175.652 176.117 0.069 0.000 1.150 109 I CA -0.046 61.327 61.300 0.122 0.000 1.440 109 I CB -0.073 38.163 38.000 0.392 0.000 1.276 109 I HN -0.069 nan 8.210 nan 0.000 0.457 110 P HA -0.188 nan 4.420 nan 0.000 0.217 110 P C 1.196 178.496 177.300 -0.001 0.000 1.148 110 P CA 1.329 64.425 63.100 -0.005 0.000 0.828 110 P CB 0.009 31.675 31.700 -0.058 0.000 0.783 111 E N -1.069 119.124 120.200 -0.011 0.000 2.204 111 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 111 E C 1.912 178.509 176.600 -0.005 0.000 0.989 111 E CA 0.847 57.239 56.400 -0.014 0.000 0.824 111 E CB -0.470 29.212 29.700 -0.030 0.000 0.756 111 E HN 0.303 nan 8.360 nan 0.000 0.477 112 I N 0.365 120.938 120.570 0.005 0.000 2.585 112 I HA -0.108 4.061 4.170 -0.002 0.000 0.254 112 I C 2.410 178.520 176.117 -0.012 0.000 1.129 112 I CA 0.578 61.879 61.300 0.002 0.000 1.455 112 I CB -0.694 37.315 38.000 0.013 0.000 1.111 112 I HN 0.139 nan 8.210 nan 0.000 0.433 113 E N 1.312 121.510 120.200 -0.004 0.000 2.118 113 E HA -0.178 4.170 4.350 -0.002 0.000 0.195 113 E C 2.229 178.817 176.600 -0.021 0.000 0.992 113 E CA 1.546 57.930 56.400 -0.026 0.000 0.804 113 E CB -0.134 29.570 29.700 0.007 0.000 0.741 113 E HN 0.440 nan 8.360 nan 0.000 0.458 114 G N 0.631 109.430 108.800 -0.002 0.000 2.434 114 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.214 114 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.214 114 G C 1.705 176.605 174.900 0.000 0.000 1.202 114 G CA 0.843 45.946 45.100 0.006 0.000 0.788 114 G HN 0.414 nan 8.290 nan 0.000 0.539 115 A N 0.415 123.236 122.820 0.002 0.000 2.093 115 A HA -0.040 4.278 4.320 -0.002 0.000 0.222 115 A C 2.384 179.966 177.584 -0.004 0.000 1.162 115 A CA 1.406 53.452 52.037 0.014 0.000 0.655 115 A CB -0.390 18.622 19.000 0.020 0.000 0.805 115 A HN 0.391 nan 8.150 nan 0.000 0.461 116 L N -1.068 120.118 121.223 -0.060 0.000 2.156 116 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 116 L C 1.866 178.617 176.870 -0.199 0.000 1.095 116 L CA 1.075 55.809 54.840 -0.176 0.000 0.770 116 L CB -0.306 41.634 42.059 -0.199 0.000 0.914 116 L HN 0.441 nan 8.230 nan 0.000 0.439 117 E N -0.397 119.762 120.200 -0.069 0.000 2.437 117 E HA -0.039 4.309 4.350 -0.002 0.000 0.189 117 E C -0.473 176.159 176.600 0.054 0.000 1.054 117 E CA -0.073 56.324 56.400 -0.006 0.000 0.874 117 E CB 0.200 29.913 29.700 0.022 0.000 1.011 117 E HN 0.323 nan 8.360 nan 0.000 0.474 118 D N 1.084 121.526 120.400 0.069 0.000 2.837 118 D HA -0.186 4.453 4.640 -0.002 0.000 0.230 118 D C 0.704 177.042 176.300 0.063 0.000 1.152 118 D CA 0.550 54.604 54.000 0.090 0.000 0.736 118 D CB -0.506 40.367 40.800 0.122 0.000 1.084 118 D HN 0.288 nan 8.370 nan 0.000 0.429 119 Q N -0.814 119.013 119.800 0.046 0.000 2.319 119 Q HA 0.121 4.460 4.340 -0.002 0.000 0.209 119 Q C 0.791 176.809 176.000 0.029 0.000 0.884 119 Q CA 0.582 56.407 55.803 0.036 0.000 0.938 119 Q CB 0.895 29.651 28.738 0.031 0.000 1.098 119 Q HN 0.319 nan 8.270 nan 0.000 0.517 120 R N 0.072 120.590 120.500 0.030 0.000 2.817 120 R HA 0.643 4.981 4.340 -0.002 0.000 0.268 120 R C -2.619 173.701 176.300 0.033 0.000 1.027 120 R CA -1.870 54.243 56.100 0.022 0.000 0.928 120 R CB 0.193 30.497 30.300 0.007 0.000 1.228 120 R HN -0.124 nan 8.270 nan 0.000 0.469 121 P HA 0.418 nan 4.420 nan 0.000 0.295 121 P C -0.640 176.664 177.300 0.006 0.000 1.319 121 P CA -0.828 62.297 63.100 0.041 0.000 0.940 121 P CB 1.406 33.140 31.700 0.056 0.000 1.192 122 V N 2.833 122.778 119.914 0.052 0.000 2.112 122 V HA 0.171 4.290 4.120 -0.002 0.000 0.271 122 V C 1.003 177.018 176.094 -0.132 0.000 1.465 122 V CA -0.260 62.063 62.300 0.038 0.000 1.419 122 V CB -1.133 30.789 31.823 0.166 0.000 1.409 122 V HN 0.401 nan 8.190 nan 0.000 0.495 123 R N 3.286 123.502 120.500 -0.473 0.000 4.113 123 R HA -0.015 4.324 4.340 -0.002 0.000 0.179 123 R C 1.536 177.038 176.300 -1.330 0.000 1.781 123 R CA -0.099 55.133 56.100 -1.448 0.000 1.402 123 R CB -0.135 29.554 30.300 -1.018 0.000 1.375 123 R HN 0.909 nan 8.270 nan 0.000 0.786 124 W N 1.020 121.846 121.300 -0.790 0.000 2.338 124 W HA -0.238 4.420 4.660 -0.002 0.000 0.304 124 W C 0.857 177.211 176.519 -0.275 0.000 1.212 124 W CA 0.616 57.752 57.345 -0.347 0.000 1.264 124 W CB -1.169 28.255 29.460 -0.060 0.000 1.142 124 W HN 0.469 nan 8.180 nan 0.000 0.512 125 W N 1.809 122.708 121.300 -0.668 0.000 2.436 125 W HA 0.018 4.677 4.660 -0.003 0.000 0.261 125 W C 1.872 178.298 176.519 -0.155 0.000 1.222 125 W CA 1.385 58.408 57.345 -0.537 0.000 1.191 125 W CB -1.059 27.863 29.460 -0.897 0.000 1.132 125 W HN -0.147 nan 8.180 nan 0.000 0.596 126 R N -0.112 120.057 120.500 -0.552 0.000 2.196 126 R HA 0.075 4.414 4.340 -0.002 0.000 0.186 126 R C 2.145 178.330 176.300 -0.193 0.000 1.163 126 R CA 0.643 56.559 56.100 -0.306 0.000 1.146 126 R CB -0.641 29.421 30.300 -0.397 0.000 1.113 126 R HN 0.066 nan 8.270 nan 0.000 0.513 127 V N 2.825 122.580 119.914 -0.264 0.000 2.453 127 V HA -0.261 3.858 4.120 -0.002 0.000 0.252 127 V C 2.379 178.427 176.094 -0.076 0.000 1.068 127 V CA 1.685 63.890 62.300 -0.158 0.000 1.070 127 V CB -0.627 31.093 31.823 -0.172 0.000 0.664 127 V HN 0.246 nan 8.190 nan 0.000 0.461 128 L N 0.498 121.705 121.223 -0.028 0.000 1.910 128 L HA -0.107 4.232 4.340 -0.002 0.000 0.221 128 L C 0.524 177.405 176.870 0.018 0.000 1.084 128 L CA 2.342 57.178 54.840 -0.006 0.000 0.779 128 L CB -2.072 40.024 42.059 0.061 0.000 0.888 128 L HN 0.316 nan 8.230 nan 0.000 0.432 129 P HA -0.156 nan 4.420 nan 0.000 0.216 129 P C 1.837 179.299 177.300 0.270 0.000 1.150 129 P CA 1.582 64.839 63.100 0.263 0.000 0.843 129 P CB -0.057 31.826 31.700 0.306 0.000 0.787 130 V N 0.806 120.767 119.914 0.078 0.000 2.261 130 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 130 V C 2.822 178.924 176.094 0.014 0.000 1.047 130 V CA 2.366 64.663 62.300 -0.006 0.000 1.015 130 V CB -1.223 30.547 31.823 -0.088 0.000 0.642 130 V HN 0.087 nan 8.190 nan 0.000 0.446 131 K N -0.343 120.050 120.400 -0.012 0.000 2.097 131 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 131 K C 1.732 178.338 176.600 0.009 0.000 1.049 131 K CA 1.450 57.714 56.287 -0.038 0.000 0.933 131 K CB -0.505 31.940 32.500 -0.093 0.000 0.717 131 K HN 0.427 nan 8.250 nan 0.000 0.442 132 F N -0.378 119.461 119.950 -0.185 0.000 1.980 132 F HA -0.208 4.317 4.527 -0.003 0.000 0.297 132 F C 1.579 177.357 175.800 -0.036 0.000 1.285 132 F CA 1.371 59.230 58.000 -0.236 0.000 1.168 132 F CB -0.400 38.307 39.000 -0.488 0.000 0.959 132 F HN -0.026 nan 8.300 nan 0.000 0.503 133 F N 1.240 121.243 119.950 0.088 0.000 2.135 133 F HA -0.275 4.251 4.527 -0.002 0.000 0.300 133 F C 2.506 178.403 175.800 0.162 0.000 1.074 133 F CA 1.361 59.392 58.000 0.053 0.000 1.262 133 F CB -1.824 37.291 39.000 0.192 0.000 1.013 133 F HN 0.244 nan 8.300 nan 0.000 0.489 134 G N -0.253 108.688 108.800 0.235 0.000 2.514 134 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 134 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 134 G C 2.073 177.046 174.900 0.123 0.000 1.198 134 G CA 1.060 46.222 45.100 0.102 0.000 0.780 134 G HN 0.563 nan 8.290 nan 0.000 0.565 135 G N 0.894 109.777 108.800 0.139 0.000 2.459 135 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.217 135 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.217 135 G C 1.765 176.729 174.900 0.106 0.000 1.183 135 G CA 1.125 46.343 45.100 0.197 0.000 0.776 135 G HN 0.331 nan 8.290 nan 0.000 0.552 136 L N 1.682 122.924 121.223 0.032 0.000 2.103 136 L HA -0.109 4.230 4.340 -0.002 0.000 0.215 136 L C 3.043 179.903 176.870 -0.017 0.000 1.080 136 L CA 2.007 56.768 54.840 -0.132 0.000 0.764 136 L CB -1.047 40.891 42.059 -0.203 0.000 0.890 136 L HN 0.285 nan 8.230 nan 0.000 0.435 137 G N -1.575 107.290 108.800 0.108 0.000 2.414 137 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.215 137 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.215 137 G C 1.569 176.522 174.900 0.088 0.000 1.188 137 G CA 1.243 46.435 45.100 0.154 0.000 0.783 137 G HN 0.472 nan 8.290 nan 0.000 0.537 138 T N -0.013 114.576 114.554 0.059 0.000 2.904 138 T HA 0.140 4.488 4.350 -0.002 0.000 0.267 138 T C 2.398 177.101 174.700 0.005 0.000 1.059 138 T CA 0.767 62.877 62.100 0.016 0.000 1.137 138 T CB -0.109 68.732 68.868 -0.045 0.000 0.879 138 T HN 0.175 nan 8.240 nan 0.000 0.467 139 L N 0.840 122.056 121.223 -0.011 0.000 2.130 139 L HA 0.280 4.618 4.340 -0.002 0.000 0.200 139 L C 3.167 179.999 176.870 -0.065 0.000 1.075 139 L CA 1.020 55.831 54.840 -0.048 0.000 0.768 139 L CB -1.087 40.915 42.059 -0.096 0.000 0.933 139 L HN 0.391 nan 8.230 nan 0.000 0.451 140 G N -0.178 108.575 108.800 -0.078 0.000 2.501 140 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.220 140 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.220 140 G C 1.456 176.331 174.900 -0.041 0.000 1.114 140 G CA 0.817 45.880 45.100 -0.063 0.000 0.757 140 G HN 0.510 nan 8.290 nan 0.000 0.559 141 G N -0.560 108.225 108.800 -0.026 0.000 2.603 141 G HA2 0.380 4.339 3.960 -0.002 0.000 0.214 141 G HA3 0.380 4.339 3.960 -0.002 0.000 0.214 141 G C 1.024 175.909 174.900 -0.024 0.000 1.140 141 G CA 0.483 45.570 45.100 -0.022 0.000 0.800 141 G HN 1.408 nan 8.290 nan 0.000 0.533 142 G N 0.126 108.912 108.800 -0.023 0.000 2.520 142 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.264 142 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.264 142 G C 0.023 174.920 174.900 -0.005 0.000 1.140 142 G CA 0.030 45.120 45.100 -0.017 0.000 1.012 142 G HN 0.363 nan 8.290 nan 0.000 0.511 143 M N -0.413 119.188 119.600 0.001 0.000 2.573 143 M HA 0.442 4.920 4.480 -0.002 0.000 0.309 143 M C 1.074 177.385 176.300 0.018 0.000 1.202 143 M CA -0.973 54.339 55.300 0.020 0.000 0.975 143 M CB 1.818 34.441 32.600 0.039 0.000 1.600 143 M HN -0.048 nan 8.290 nan 0.000 0.479 144 V N 3.883 123.818 119.914 0.035 0.000 1.956 144 V HA 0.145 4.264 4.120 -0.002 0.000 0.248 144 V C -0.302 175.820 176.094 0.046 0.000 1.615 144 V CA 0.461 62.779 62.300 0.030 0.000 1.558 144 V CB -1.756 30.095 31.823 0.047 0.000 1.529 144 V HN 0.497 nan 8.190 nan 0.000 0.505 145 L N 1.821 123.055 121.223 0.019 0.000 2.464 145 L HA 0.672 5.011 4.340 -0.002 0.000 0.266 145 L C 0.702 177.561 176.870 -0.018 0.000 0.965 145 L CA -0.564 54.296 54.840 0.034 0.000 0.833 145 L CB 1.982 44.089 42.059 0.080 0.000 1.296 145 L HN 0.459 nan 8.230 nan 0.000 0.405 146 G N 0.956 109.739 108.800 -0.028 0.000 2.634 146 G HA2 0.360 4.318 3.960 -0.002 0.000 0.255 146 G HA3 0.360 4.318 3.960 -0.002 0.000 0.255 146 G C 0.477 175.391 174.900 0.024 0.000 1.205 146 G CA -0.391 44.668 45.100 -0.068 0.000 0.884 146 G HN 0.890 nan 8.290 nan 0.000 0.549 147 R N -0.922 119.594 120.500 0.025 0.000 2.508 147 R HA 0.199 4.538 4.340 -0.002 0.000 0.300 147 R C 1.230 177.640 176.300 0.182 0.000 0.970 147 R CA -0.244 55.974 56.100 0.196 0.000 1.102 147 R CB 0.186 30.638 30.300 0.253 0.000 1.246 147 R HN 0.376 nan 8.270 nan 0.000 0.539 148 Q N 1.500 121.377 119.800 0.129 0.000 1.896 148 Q HA 0.043 4.382 4.340 -0.002 0.000 0.205 148 Q C 2.156 178.280 176.000 0.206 0.000 0.978 148 Q CA 2.013 57.955 55.803 0.231 0.000 0.850 148 Q CB -1.172 27.862 28.738 0.494 0.000 0.908 148 Q HN 0.370 nan 8.270 nan 0.000 0.431 149 G N 2.563 111.494 108.800 0.219 0.000 2.681 149 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.220 149 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.220 149 G C -0.992 173.964 174.900 0.095 0.000 1.210 149 G CA 1.451 46.645 45.100 0.155 0.000 0.783 149 G HN 0.339 nan 8.290 nan 0.000 0.609 150 P HA -0.110 nan 4.420 nan 0.000 0.218 150 P C 1.905 179.136 177.300 -0.115 0.000 1.150 150 P CA 2.073 65.162 63.100 -0.019 0.000 0.841 150 P CB -0.263 31.441 31.700 0.007 0.000 0.784 151 T N -1.925 112.591 114.554 -0.064 0.000 2.978 151 T HA -0.027 4.321 4.350 -0.002 0.000 0.262 151 T C 1.806 176.484 174.700 -0.036 0.000 1.063 151 T CA 0.569 62.614 62.100 -0.092 0.000 1.140 151 T CB -0.792 68.079 68.868 0.005 0.000 0.886 151 T HN -0.083 nan 8.240 nan 0.000 0.470 152 V N 1.612 121.537 119.914 0.018 0.000 2.343 152 V HA -0.216 3.902 4.120 -0.002 0.000 0.247 152 V C 2.673 178.773 176.094 0.010 0.000 1.051 152 V CA 1.763 64.086 62.300 0.037 0.000 1.036 152 V CB -0.526 31.349 31.823 0.086 0.000 0.654 152 V HN 0.482 nan 8.190 nan 0.000 0.451 153 Q N -0.536 119.260 119.800 -0.006 0.000 2.049 153 Q HA -0.136 4.203 4.340 -0.002 0.000 0.198 153 Q C 2.256 178.221 176.000 -0.058 0.000 0.971 153 Q CA 1.657 57.445 55.803 -0.026 0.000 0.833 153 Q CB -0.092 28.627 28.738 -0.033 0.000 0.896 153 Q HN 0.617 nan 8.270 nan 0.000 0.434 154 I N 0.263 120.771 120.570 -0.102 0.000 2.423 154 I HA -0.206 3.963 4.170 -0.002 0.000 0.254 154 I C 2.162 178.216 176.117 -0.105 0.000 1.151 154 I CA 0.996 62.215 61.300 -0.134 0.000 1.421 154 I CB -0.663 37.204 38.000 -0.223 0.000 1.079 154 I HN 0.332 nan 8.210 nan 0.000 0.431 155 G N 1.005 109.760 108.800 -0.076 0.000 2.464 155 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.214 155 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.214 155 G C 1.718 176.588 174.900 -0.049 0.000 1.218 155 G CA 0.803 45.868 45.100 -0.057 0.000 0.794 155 G HN 0.431 nan 8.290 nan 0.000 0.542 156 G N 1.395 110.178 108.800 -0.027 0.000 2.649 156 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.220 156 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.220 156 G C 1.722 176.609 174.900 -0.021 0.000 1.189 156 G CA 1.591 46.682 45.100 -0.014 0.000 0.777 156 G HN 0.472 nan 8.290 nan 0.000 0.602 157 N N 0.514 119.205 118.700 -0.016 0.000 2.137 157 N HA -0.111 4.627 4.740 -0.002 0.000 0.190 157 N C 2.032 177.472 175.510 -0.116 0.000 1.017 157 N CA 1.176 54.230 53.050 0.007 0.000 0.859 157 N CB -0.173 38.342 38.487 0.047 0.000 1.002 157 N HN 0.282 nan 8.380 nan 0.000 0.428 158 I N -0.020 120.473 120.570 -0.128 0.000 2.394 158 I HA -0.068 4.101 4.170 -0.002 0.000 0.251 158 I C 2.276 178.281 176.117 -0.188 0.000 1.136 158 I CA 0.991 62.181 61.300 -0.184 0.000 1.425 158 I CB -1.698 36.220 38.000 -0.137 0.000 1.079 158 I HN 0.146 nan 8.210 nan 0.000 0.425 159 G N 0.926 109.656 108.800 -0.117 0.000 2.464 159 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.214 159 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.214 159 G C 1.784 176.621 174.900 -0.105 0.000 1.218 159 G CA 0.713 45.766 45.100 -0.078 0.000 0.794 159 G HN 0.199 nan 8.290 nan 0.000 0.542 160 R N 0.287 120.739 120.500 -0.081 0.000 2.170 160 R HA 0.001 4.340 4.340 -0.002 0.000 0.242 160 R C 2.392 178.529 176.300 -0.271 0.000 1.145 160 R CA 1.768 57.839 56.100 -0.048 0.000 0.984 160 R CB -0.690 29.672 30.300 0.103 0.000 0.869 160 R HN 0.451 nan 8.270 nan 0.000 0.455 161 M N -0.278 118.937 119.600 -0.643 0.000 2.175 161 M HA -0.123 4.355 4.480 -0.002 0.000 0.264 161 M C 1.780 177.668 176.300 -0.686 0.000 1.063 161 M CA 2.039 56.599 55.300 -1.233 0.000 1.119 161 M CB 0.022 31.808 32.600 -1.355 0.000 1.377 161 M HN 0.147 nan 8.290 nan 0.000 0.415 162 V N -1.233 118.433 119.914 -0.413 0.000 2.649 162 V HA -0.125 3.993 4.120 -0.002 0.000 0.248 162 V C 2.121 178.102 176.094 -0.187 0.000 1.054 162 V CA 1.041 63.134 62.300 -0.345 0.000 1.073 162 V CB -1.077 30.732 31.823 -0.024 0.000 0.699 162 V HN 0.530 nan 8.190 nan 0.000 0.463 163 L N 1.738 122.924 121.223 -0.061 0.000 2.042 163 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 163 L C 2.032 178.920 176.870 0.030 0.000 1.076 163 L CA 2.503 57.371 54.840 0.046 0.000 0.749 163 L CB -1.087 41.005 42.059 0.054 0.000 0.893 163 L HN 0.349 nan 8.230 nan 0.000 0.432 164 D N -0.597 119.793 120.400 -0.017 0.000 2.137 164 D HA -0.066 4.573 4.640 -0.002 0.000 0.202 164 D C 2.337 178.605 176.300 -0.054 0.000 0.970 164 D CA 1.394 55.422 54.000 0.047 0.000 0.837 164 D CB -0.102 40.839 40.800 0.235 0.000 0.981 164 D HN 0.397 nan 8.370 nan 0.000 0.475 165 I N -0.123 120.287 120.570 -0.266 0.000 2.567 165 I HA -0.214 3.954 4.170 -0.002 0.000 0.257 165 I C 0.836 176.694 176.117 -0.432 0.000 1.184 165 I CA 0.869 61.905 61.300 -0.439 0.000 1.451 165 I CB -0.025 37.516 38.000 -0.765 0.000 1.089 165 I HN -0.075 nan 8.210 nan 0.000 0.441 166 F N 0.683 120.645 119.950 0.021 0.000 2.706 166 F HA 0.252 4.778 4.527 -0.002 0.000 0.313 166 F C 0.871 176.686 175.800 0.026 0.000 1.096 166 F CA -0.712 57.302 58.000 0.024 0.000 1.219 166 F CB -0.018 39.000 39.000 0.030 0.000 1.051 166 F HN -0.051 nan 8.300 nan 0.000 0.568 167 R N -0.693 119.896 120.500 0.148 0.000 3.722 167 R HA -0.250 4.089 4.340 -0.002 0.000 0.284 167 R C -0.441 175.923 176.300 0.107 0.000 1.165 167 R CA 0.239 56.402 56.100 0.105 0.000 0.779 167 R CB -3.141 27.206 30.300 0.078 0.000 1.179 167 R HN 0.274 nan 8.270 nan 0.000 0.491 168 L N 0.828 122.134 121.223 0.139 0.000 2.514 168 L HA 0.176 4.515 4.340 -0.002 0.000 0.280 168 L C 0.970 177.884 176.870 0.073 0.000 1.223 168 L CA 1.133 56.035 54.840 0.103 0.000 0.864 168 L CB 0.053 42.182 42.059 0.117 0.000 1.118 168 L HN 0.157 nan 8.230 nan 0.000 0.494 169 K N 0.907 121.337 120.400 0.050 0.000 2.444 169 K HA 0.776 5.094 4.320 -0.002 0.000 0.252 169 K C -0.676 175.934 176.600 0.017 0.000 0.993 169 K CA -0.378 55.930 56.287 0.034 0.000 0.847 169 K CB 2.063 34.581 32.500 0.030 0.000 1.340 169 K HN 0.775 nan 8.250 nan 0.000 0.446 170 G N 3.133 111.934 108.800 0.000 0.000 3.238 170 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.684 170 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.684 170 G C -0.113 174.754 174.900 -0.055 0.000 1.156 170 G CA -0.127 44.961 45.100 -0.020 0.000 1.048 170 G HN 0.871 nan 8.290 nan 0.000 0.462 171 D N 0.173 120.501 120.400 -0.120 0.000 5.758 171 D HA -0.316 4.322 4.640 -0.002 0.000 0.404 171 D C 1.848 178.011 176.300 -0.230 0.000 1.743 171 D CA 2.414 56.242 54.000 -0.288 0.000 1.093 171 D CB -0.238 40.400 40.800 -0.269 0.000 0.497 171 D HN 0.749 nan 8.370 nan 0.000 0.944 172 E N -0.291 119.860 120.200 -0.082 0.000 2.033 172 E HA -0.219 4.129 4.350 -0.002 0.000 0.199 172 E C 2.120 178.735 176.600 0.025 0.000 1.011 172 E CA 1.302 57.703 56.400 0.001 0.000 0.815 172 E CB -0.223 29.491 29.700 0.024 0.000 0.755 172 E HN 0.376 nan 8.360 nan 0.000 0.451 173 A N 0.779 123.611 122.820 0.020 0.000 2.125 173 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 173 A C 2.005 179.621 177.584 0.053 0.000 1.156 173 A CA 1.204 53.267 52.037 0.043 0.000 0.671 173 A CB -0.311 18.717 19.000 0.046 0.000 0.794 173 A HN 0.110 nan 8.150 nan 0.000 0.459 174 R N -1.680 118.838 120.500 0.031 0.000 2.087 174 R HA 0.033 4.371 4.340 -0.002 0.000 0.216 174 R C 1.957 178.349 176.300 0.155 0.000 1.114 174 R CA 0.939 57.078 56.100 0.065 0.000 1.002 174 R CB -0.279 30.033 30.300 0.020 0.000 0.903 174 R HN 0.750 nan 8.270 nan 0.000 0.445 175 H N -1.028 118.058 119.070 0.027 0.000 2.357 175 H HA -0.039 4.516 4.556 -0.003 0.000 0.301 175 H C 1.784 177.114 175.328 0.004 0.000 1.082 175 H CA 1.405 57.459 56.048 0.011 0.000 1.342 175 H CB 0.269 30.031 29.762 -0.001 0.000 1.389 175 H HN 0.187 nan 8.280 nan 0.000 0.511 176 T N 1.169 115.809 114.554 0.145 0.000 2.588 176 T HA -0.141 4.207 4.350 -0.002 0.000 0.261 176 T C 2.169 176.906 174.700 0.062 0.000 1.069 176 T CA 0.948 63.096 62.100 0.080 0.000 1.172 176 T CB -0.414 68.493 68.868 0.065 0.000 0.863 176 T HN 0.181 nan 8.240 nan 0.000 0.408 177 L N 0.518 121.779 121.223 0.063 0.000 2.189 177 L HA -0.116 4.223 4.340 -0.002 0.000 0.214 177 L C 2.445 179.337 176.870 0.036 0.000 1.097 177 L CA 0.889 55.758 54.840 0.048 0.000 0.764 177 L CB -0.478 41.615 42.059 0.057 0.000 0.900 177 L HN 0.258 nan 8.230 nan 0.000 0.436 178 L N -0.373 120.881 121.223 0.052 0.000 2.044 178 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 178 L C 2.660 179.539 176.870 0.014 0.000 1.075 178 L CA 1.622 56.484 54.840 0.037 0.000 0.747 178 L CB -0.318 41.777 42.059 0.060 0.000 0.903 178 L HN 0.123 nan 8.230 nan 0.000 0.435 179 A N -1.088 121.738 122.820 0.010 0.000 1.898 179 A HA -0.219 4.099 4.320 -0.002 0.000 0.216 179 A C 2.416 179.999 177.584 -0.002 0.000 1.181 179 A CA 2.088 54.118 52.037 -0.012 0.000 0.620 179 A CB -1.338 17.645 19.000 -0.028 0.000 0.819 179 A HN 0.589 nan 8.150 nan 0.000 0.442 180 T N -2.086 112.474 114.554 0.010 0.000 2.833 180 T HA -0.007 4.341 4.350 -0.002 0.000 0.269 180 T C 1.837 176.537 174.700 0.000 0.000 1.054 180 T CA 1.922 64.028 62.100 0.009 0.000 1.135 180 T CB -0.743 68.135 68.868 0.017 0.000 0.869 180 T HN 0.399 nan 8.240 nan 0.000 0.466 181 G N 0.487 109.285 108.800 -0.003 0.000 2.443 181 G HA2 0.180 4.139 3.960 -0.002 0.000 0.219 181 G HA3 0.180 4.139 3.960 -0.002 0.000 0.219 181 G C 1.854 176.749 174.900 -0.007 0.000 1.131 181 G CA 0.733 45.825 45.100 -0.014 0.000 0.775 181 G HN 0.753 nan 8.290 nan 0.000 0.547 182 A N 1.145 123.967 122.820 0.003 0.000 1.872 182 A HA 0.384 4.702 4.320 -0.002 0.000 0.214 182 A C 2.787 180.394 177.584 0.038 0.000 1.187 182 A CA 2.059 54.110 52.037 0.022 0.000 0.614 182 A CB -0.750 18.262 19.000 0.021 0.000 0.826 182 A HN 0.631 nan 8.150 nan 0.000 0.442 183 A N -0.125 122.711 122.820 0.026 0.000 1.872 183 A HA 0.243 4.562 4.320 -0.002 0.000 0.214 183 A C 2.509 180.094 177.584 0.001 0.000 1.187 183 A CA 1.907 53.956 52.037 0.021 0.000 0.614 183 A CB -1.184 17.813 19.000 -0.004 0.000 0.826 183 A HN 1.152 nan 8.150 nan 0.000 0.442 184 A N -0.440 122.377 122.820 -0.006 0.000 1.997 184 A HA -0.038 4.280 4.320 -0.002 0.000 0.221 184 A C 2.296 179.881 177.584 0.002 0.000 1.172 184 A CA 2.296 54.328 52.037 -0.007 0.000 0.645 184 A CB -1.317 17.678 19.000 -0.008 0.000 0.813 184 A HN 0.734 nan 8.150 nan 0.000 0.454 185 G N -0.586 108.219 108.800 0.008 0.000 2.425 185 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.213 185 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.213 185 G C 1.379 176.307 174.900 0.047 0.000 1.201 185 G CA 0.850 45.960 45.100 0.017 0.000 0.799 185 G HN 0.589 nan 8.290 nan 0.000 0.534 186 L N 1.389 122.643 121.223 0.052 0.000 2.349 186 L HA 0.148 4.487 4.340 -0.002 0.000 0.220 186 L C 2.657 179.577 176.870 0.084 0.000 1.130 186 L CA 1.680 56.563 54.840 0.072 0.000 0.791 186 L CB -0.389 41.644 42.059 -0.044 0.000 0.918 186 L HN 0.260 nan 8.230 nan 0.000 0.444 187 A N -0.598 122.236 122.820 0.025 0.000 1.878 187 A HA 0.223 4.542 4.320 -0.002 0.000 0.215 187 A C 2.367 179.927 177.584 -0.040 0.000 1.310 187 A CA 0.871 52.901 52.037 -0.010 0.000 0.612 187 A CB -1.352 17.624 19.000 -0.041 0.000 0.989 187 A HN 0.425 nan 8.150 nan 0.000 0.472 188 A N -0.171 122.625 122.820 -0.040 0.000 2.159 188 A HA 0.049 4.368 4.320 -0.002 0.000 0.222 188 A C 2.182 179.614 177.584 -0.254 0.000 1.163 188 A CA 2.332 54.313 52.037 -0.093 0.000 0.664 188 A CB -0.917 18.108 19.000 0.041 0.000 0.803 188 A HN 1.015 nan 8.150 nan 0.000 0.470 189 A N -0.671 122.096 122.820 -0.088 0.000 1.858 189 A HA 0.268 4.587 4.320 -0.002 0.000 0.215 189 A C 1.509 179.002 177.584 -0.151 0.000 1.320 189 A CA 1.138 53.139 52.037 -0.060 0.000 0.601 189 A CB -0.828 18.241 19.000 0.115 0.000 0.976 189 A HN 0.435 nan 8.150 nan 0.000 0.470 190 F N 0.303 120.176 119.950 -0.128 0.000 2.722 190 F HA 0.053 4.579 4.527 -0.003 0.000 0.298 190 F C 1.031 176.701 175.800 -0.217 0.000 1.175 190 F CA 0.684 58.612 58.000 -0.121 0.000 1.462 190 F CB -1.282 37.685 39.000 -0.054 0.000 1.111 190 F HN 0.508 nan 8.300 nan 0.000 0.592 191 N N 0.328 118.914 118.700 -0.190 0.000 2.725 191 N HA -0.225 4.514 4.740 -0.002 0.000 0.251 191 N C -0.598 174.886 175.510 -0.042 0.000 1.031 191 N CA 0.686 53.603 53.050 -0.222 0.000 0.720 191 N CB -0.871 37.504 38.487 -0.186 0.000 0.930 191 N HN 0.298 nan 8.380 nan 0.000 0.543 192 A N 0.412 123.215 122.820 -0.029 0.000 3.030 192 A HA 0.473 4.791 4.320 -0.002 0.000 0.335 192 A C -0.938 176.597 177.584 -0.081 0.000 1.089 192 A CA -0.699 51.310 52.037 -0.046 0.000 0.807 192 A CB 0.921 19.884 19.000 -0.062 0.000 1.099 192 A HN 0.285 nan 8.150 nan 0.000 0.474 193 P HA -0.247 nan 4.420 nan 0.000 0.217 193 P C 1.497 178.680 177.300 -0.195 0.000 1.151 193 P CA 1.136 64.156 63.100 -0.132 0.000 0.849 193 P CB 0.186 31.814 31.700 -0.120 0.000 0.787 194 L N -0.450 120.676 121.223 -0.162 0.000 1.988 194 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 194 L C 2.925 179.713 176.870 -0.135 0.000 1.071 194 L CA 1.768 56.508 54.840 -0.165 0.000 0.744 194 L CB -1.563 40.434 42.059 -0.104 0.000 0.893 194 L HN -0.043 nan 8.230 nan 0.000 0.433 195 A N 0.536 123.283 122.820 -0.122 0.000 1.958 195 A HA -0.194 4.125 4.320 -0.002 0.000 0.221 195 A C 2.330 179.852 177.584 -0.104 0.000 1.178 195 A CA 1.991 53.951 52.037 -0.129 0.000 0.642 195 A CB -1.290 17.585 19.000 -0.208 0.000 0.816 195 A HN 0.502 nan 8.150 nan 0.000 0.453 196 G N 0.092 108.824 108.800 -0.113 0.000 2.524 196 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.215 196 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.215 196 G C 1.512 176.395 174.900 -0.028 0.000 1.239 196 G CA 1.119 46.182 45.100 -0.062 0.000 0.798 196 G HN 0.469 nan 8.290 nan 0.000 0.557 197 I N 0.420 120.919 120.570 -0.118 0.000 2.113 197 I HA -0.197 3.971 4.170 -0.002 0.000 0.242 197 I C 2.677 178.768 176.117 -0.045 0.000 1.064 197 I CA 0.686 61.916 61.300 -0.116 0.000 1.320 197 I CB -0.263 37.571 38.000 -0.278 0.000 1.028 197 I HN 0.072 nan 8.210 nan 0.000 0.406 198 L N -0.345 120.855 121.223 -0.039 0.000 2.127 198 L HA -0.248 4.090 4.340 -0.002 0.000 0.211 198 L C 2.462 179.348 176.870 0.027 0.000 1.089 198 L CA 1.948 56.782 54.840 -0.009 0.000 0.757 198 L CB -1.149 40.903 42.059 -0.012 0.000 0.899 198 L HN 0.238 nan 8.230 nan 0.000 0.434 199 F N 0.361 120.231 119.950 -0.132 0.000 2.051 199 F HA -0.238 4.288 4.527 -0.003 0.000 0.296 199 F C 2.348 178.063 175.800 -0.141 0.000 1.122 199 F CA 1.145 59.052 58.000 -0.156 0.000 1.201 199 F CB -0.432 38.452 39.000 -0.192 0.000 0.978 199 F HN -0.051 nan 8.300 nan 0.000 0.472 200 I N 1.356 121.825 120.570 -0.168 0.000 2.044 200 I HA -0.313 3.855 4.170 -0.002 0.000 0.234 200 I C 2.319 178.288 176.117 -0.247 0.000 1.031 200 I CA 1.983 63.136 61.300 -0.246 0.000 1.305 200 I CB -1.055 36.880 38.000 -0.108 0.000 1.026 200 I HN 0.323 nan 8.210 nan 0.000 0.392 201 I N -1.230 119.252 120.570 -0.147 0.000 3.441 201 I HA -0.112 4.056 4.170 -0.002 0.000 0.316 201 I C 1.398 177.427 176.117 -0.147 0.000 1.214 201 I CA 1.286 62.507 61.300 -0.131 0.000 1.226 201 I CB -0.591 37.369 38.000 -0.068 0.000 0.993 201 I HN 0.518 nan 8.210 nan 0.000 0.563 202 E N 0.152 120.228 120.200 -0.206 0.000 2.641 202 E HA -0.043 4.306 4.350 -0.002 0.000 0.201 202 E C 1.092 177.532 176.600 -0.266 0.000 0.921 202 E CA 0.215 56.502 56.400 -0.188 0.000 1.551 202 E CB 0.476 30.108 29.700 -0.115 0.000 1.640 202 E HN 0.520 nan 8.360 nan 0.000 0.906 203 E N -0.437 119.501 120.200 -0.437 0.000 3.596 203 E HA 0.153 4.502 4.350 -0.002 0.000 0.188 203 E C 1.793 178.097 176.600 -0.493 0.000 1.232 203 E CA 0.485 56.575 56.400 -0.517 0.000 1.460 203 E CB -0.071 29.142 29.700 -0.812 0.000 1.513 203 E HN -0.015 nan 8.360 nan 0.000 0.530 204 M N 1.271 120.479 119.600 -0.654 0.000 2.255 204 M HA -0.123 4.356 4.480 -0.002 0.000 0.260 204 M C 1.244 177.374 176.300 -0.283 0.000 1.069 204 M CA 1.214 56.270 55.300 -0.407 0.000 1.089 204 M CB -1.402 30.974 32.600 -0.373 0.000 1.269 204 M HN 0.137 nan 8.290 nan 0.000 0.434 205 R N 2.740 123.074 120.500 -0.277 0.000 2.489 205 R HA -0.091 4.247 4.340 -0.002 0.000 0.287 205 R C -2.246 173.914 176.300 -0.233 0.000 0.902 205 R CA -0.467 55.491 56.100 -0.236 0.000 1.136 205 R CB -0.392 29.775 30.300 -0.221 0.000 0.872 205 R HN 0.100 nan 8.270 nan 0.000 0.421 206 P HA -0.090 nan 4.420 nan 0.000 0.255 206 P C -0.285 176.877 177.300 -0.230 0.000 1.173 206 P CA 0.420 63.422 63.100 -0.162 0.000 0.780 206 P CB 0.574 32.206 31.700 -0.115 0.000 0.758 207 Q N 2.620 122.184 119.800 -0.394 0.000 2.291 207 Q HA -0.097 4.242 4.340 -0.002 0.000 0.206 207 Q C 0.289 175.729 176.000 -0.934 0.000 0.976 207 Q CA 1.672 56.998 55.803 -0.796 0.000 0.875 207 Q CB -0.297 27.673 28.738 -1.280 0.000 0.927 207 Q HN 0.487 nan 8.270 nan 0.000 0.450 208 F N 0.019 119.959 119.950 -0.017 0.000 2.841 208 F HA 0.399 4.925 4.527 -0.002 0.000 0.358 208 F C -0.501 175.310 175.800 0.019 0.000 1.261 208 F CA -0.776 57.226 58.000 0.003 0.000 1.233 208 F CB 0.324 39.328 39.000 0.006 0.000 1.008 208 F HN -0.164 nan 8.300 nan 0.000 0.507 209 R N -1.478 119.094 120.500 0.119 0.000 2.858 209 R HA 0.246 4.585 4.340 -0.002 0.000 0.252 209 R C -1.593 174.771 176.300 0.107 0.000 1.063 209 R CA -0.991 55.189 56.100 0.133 0.000 0.955 209 R CB 0.433 30.821 30.300 0.147 0.000 1.259 209 R HN 0.055 nan 8.270 nan 0.000 0.477 210 Y N 2.252 122.571 120.300 0.033 0.000 2.788 210 Y HA 0.162 4.711 4.550 -0.003 0.000 0.341 210 Y C -0.598 175.326 175.900 0.040 0.000 1.258 210 Y CA 1.550 59.665 58.100 0.025 0.000 1.503 210 Y CB 0.870 39.346 38.460 0.026 0.000 1.325 210 Y HN 0.763 nan 8.280 nan 0.000 0.614 211 T N 6.041 120.216 114.554 -0.631 0.000 2.901 211 T HA 0.375 4.723 4.350 -0.002 0.000 0.293 211 T C -0.506 173.982 174.700 -0.353 0.000 1.084 211 T CA -0.879 61.053 62.100 -0.280 0.000 1.008 211 T CB 1.330 70.077 68.868 -0.201 0.000 1.170 211 T HN 0.460 nan 8.240 nan 0.000 0.509 212 L N 1.028 122.276 121.223 0.042 0.000 2.978 212 L HA 0.423 4.762 4.340 -0.002 0.000 0.239 212 L C -0.145 176.757 176.870 0.054 0.000 1.293 212 L CA 0.203 55.090 54.840 0.079 0.000 1.085 212 L CB -1.061 41.068 42.059 0.116 0.000 1.432 212 L HN 0.476 nan 8.230 nan 0.000 0.512 213 I N -0.409 120.147 120.570 -0.023 0.000 2.371 213 I HA 0.099 4.267 4.170 -0.002 0.000 0.290 213 I C 0.911 177.022 176.117 -0.009 0.000 1.028 213 I CA -0.046 61.250 61.300 -0.006 0.000 1.345 213 I CB 1.178 39.145 38.000 -0.055 0.000 1.407 213 I HN 0.153 nan 8.210 nan 0.000 0.501 214 S N 7.267 122.979 115.700 0.021 0.000 3.036 214 S HA 0.165 4.633 4.470 -0.002 0.000 0.301 214 S C 1.554 176.173 174.600 0.031 0.000 1.205 214 S CA -0.635 57.580 58.200 0.024 0.000 0.999 214 S CB -0.095 63.125 63.200 0.033 0.000 1.337 214 S HN 0.527 nan 8.310 nan 0.000 0.515 215 I N 4.446 125.031 120.570 0.025 0.000 2.143 215 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 215 I C 2.407 178.576 176.117 0.087 0.000 1.068 215 I CA 1.799 63.137 61.300 0.062 0.000 1.326 215 I CB -0.783 37.239 38.000 0.038 0.000 1.028 215 I HN 0.717 nan 8.210 nan 0.000 0.412 216 K N 0.646 121.046 120.400 0.001 0.000 2.097 216 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 216 K C 2.141 178.770 176.600 0.047 0.000 1.049 216 K CA 1.434 57.697 56.287 -0.040 0.000 0.933 216 K CB 0.006 32.466 32.500 -0.068 0.000 0.717 216 K HN 0.284 nan 8.250 nan 0.000 0.442 217 A N 0.942 123.795 122.820 0.055 0.000 1.877 217 A HA -0.122 4.196 4.320 -0.002 0.000 0.216 217 A C 2.216 179.854 177.584 0.090 0.000 1.186 217 A CA 1.748 53.822 52.037 0.060 0.000 0.620 217 A CB -0.814 18.215 19.000 0.048 0.000 0.822 217 A HN 0.156 nan 8.150 nan 0.000 0.443 218 V N -0.856 119.125 119.914 0.113 0.000 2.215 218 V HA -0.351 3.768 4.120 -0.002 0.000 0.249 218 V C 2.250 178.439 176.094 0.157 0.000 1.054 218 V CA 2.561 64.930 62.300 0.116 0.000 1.012 218 V CB -1.258 30.638 31.823 0.122 0.000 0.639 218 V HN 0.534 nan 8.190 nan 0.000 0.448 219 F N -0.093 119.851 119.950 -0.009 0.000 2.048 219 F HA -0.297 4.229 4.527 -0.003 0.000 0.296 219 F C 2.281 178.076 175.800 -0.009 0.000 1.109 219 F CA 2.301 60.297 58.000 -0.008 0.000 1.214 219 F CB -0.882 38.114 39.000 -0.008 0.000 0.963 219 F HN 0.068 nan 8.300 nan 0.000 0.491 220 I N -0.551 120.140 120.570 0.203 0.000 2.236 220 I HA -0.335 3.833 4.170 -0.002 0.000 0.249 220 I C 2.628 178.772 176.117 0.045 0.000 1.102 220 I CA 1.555 62.911 61.300 0.093 0.000 1.365 220 I CB -1.295 36.734 38.000 0.048 0.000 1.051 220 I HN 0.281 nan 8.210 nan 0.000 0.420 221 G N 0.516 109.340 108.800 0.040 0.000 2.425 221 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.213 221 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.213 221 G C 1.678 176.579 174.900 0.001 0.000 1.201 221 G CA 0.729 45.834 45.100 0.008 0.000 0.799 221 G HN 0.216 nan 8.290 nan 0.000 0.534 222 V N 1.524 121.429 119.914 -0.014 0.000 2.278 222 V HA -0.279 3.839 4.120 -0.002 0.000 0.251 222 V C 2.783 178.862 176.094 -0.025 0.000 1.062 222 V CA 1.897 64.167 62.300 -0.050 0.000 1.038 222 V CB -0.542 31.195 31.823 -0.144 0.000 0.646 222 V HN 0.395 nan 8.190 nan 0.000 0.447 223 I N -1.132 119.435 120.570 -0.005 0.000 2.090 223 I HA -0.278 3.891 4.170 -0.002 0.000 0.236 223 I C 2.657 178.792 176.117 0.031 0.000 1.064 223 I CA 1.595 62.907 61.300 0.020 0.000 1.324 223 I CB -0.460 37.568 38.000 0.046 0.000 1.044 223 I HN 0.249 nan 8.210 nan 0.000 0.399 224 M N 0.871 120.485 119.600 0.023 0.000 2.116 224 M HA -0.249 4.229 4.480 -0.002 0.000 0.255 224 M C 2.642 178.968 176.300 0.042 0.000 1.075 224 M CA 2.472 57.785 55.300 0.020 0.000 1.087 224 M CB -1.678 30.917 32.600 -0.009 0.000 1.340 224 M HN 0.486 nan 8.290 nan 0.000 0.402 225 S N -1.228 114.495 115.700 0.039 0.000 2.335 225 S HA -0.100 4.369 4.470 -0.002 0.000 0.217 225 S C 1.966 176.632 174.600 0.110 0.000 1.032 225 S CA 1.752 59.989 58.200 0.062 0.000 0.985 225 S CB -1.060 62.161 63.200 0.034 0.000 0.896 225 S HN 0.434 nan 8.310 nan 0.000 0.445 226 T N 2.501 117.105 114.554 0.084 0.000 2.760 226 T HA -0.050 4.298 4.350 -0.002 0.000 0.269 226 T C 1.612 176.420 174.700 0.180 0.000 1.047 226 T CA 1.641 63.814 62.100 0.121 0.000 1.139 226 T CB -0.552 68.353 68.868 0.061 0.000 0.855 226 T HN 0.280 nan 8.240 nan 0.000 0.471 227 I N 0.864 121.508 120.570 0.124 0.000 2.133 227 I HA -0.103 4.065 4.170 -0.002 0.000 0.238 227 I C 2.355 178.555 176.117 0.139 0.000 1.074 227 I CA 1.161 62.526 61.300 0.108 0.000 1.342 227 I CB -0.575 37.465 38.000 0.066 0.000 1.053 227 I HN 0.175 nan 8.210 nan 0.000 0.404 228 M N -0.727 118.971 119.600 0.164 0.000 2.089 228 M HA -0.309 4.170 4.480 -0.002 0.000 0.257 228 M C 2.451 178.967 176.300 0.360 0.000 1.071 228 M CA 1.973 57.422 55.300 0.249 0.000 1.096 228 M CB -1.677 31.056 32.600 0.222 0.000 1.330 228 M HN 0.324 nan 8.290 nan 0.000 0.403 229 Y N 1.256 121.665 120.300 0.183 0.000 2.070 229 Y HA -0.245 4.304 4.550 -0.003 0.000 0.280 229 Y C 2.545 178.544 175.900 0.164 0.000 1.148 229 Y CA 1.924 60.129 58.100 0.175 0.000 1.125 229 Y CB -0.391 38.132 38.460 0.104 0.000 0.975 229 Y HN 0.102 nan 8.280 nan 0.000 0.492 230 R N 0.358 120.883 120.500 0.042 0.000 2.096 230 R HA -0.200 4.138 4.340 -0.002 0.000 0.240 230 R C 2.180 178.393 176.300 -0.146 0.000 1.139 230 R CA 1.807 57.862 56.100 -0.075 0.000 0.952 230 R CB -1.027 29.316 30.300 0.072 0.000 0.854 230 R HN 0.464 nan 8.270 nan 0.000 0.436 231 I N 0.029 120.525 120.570 -0.122 0.000 2.381 231 I HA -0.255 3.913 4.170 -0.002 0.000 0.255 231 I C 1.266 176.995 176.117 -0.646 0.000 1.140 231 I CA 1.582 62.664 61.300 -0.364 0.000 1.404 231 I CB -0.689 36.991 38.000 -0.533 0.000 1.075 231 I HN 0.023 nan 8.210 nan 0.000 0.433 232 F N -0.115 119.678 119.950 -0.262 0.000 2.683 232 F HA 0.308 4.833 4.527 -0.002 0.000 0.306 232 F C 0.732 176.255 175.800 -0.461 0.000 1.102 232 F CA -0.133 57.679 58.000 -0.312 0.000 1.244 232 F CB -0.008 38.881 39.000 -0.185 0.000 1.029 232 F HN -0.010 nan 8.300 nan 0.000 0.545 233 N N 0.254 118.664 118.700 -0.485 0.000 2.604 233 N HA 0.031 4.770 4.740 -0.002 0.000 0.284 233 N C -0.711 174.586 175.510 -0.355 0.000 1.716 233 N CA -0.072 52.658 53.050 -0.532 0.000 0.859 233 N CB 0.315 38.182 38.487 -1.032 0.000 1.403 233 N HN 0.300 nan 8.380 nan 0.000 0.501 234 H N -0.744 118.238 119.070 -0.147 0.000 2.500 234 H HA 0.437 4.992 4.556 -0.002 0.000 0.351 234 H C 0.518 175.817 175.328 -0.049 0.000 1.281 234 H CA -0.152 55.846 56.048 -0.083 0.000 1.368 234 H CB 0.490 30.209 29.762 -0.072 0.000 1.616 234 H HN 0.014 nan 8.280 nan 0.000 0.591 235 E N -1.871 118.437 120.200 0.180 0.000 3.370 235 E HA -0.153 4.195 4.350 -0.002 0.000 0.291 235 E C -1.081 175.557 176.600 0.063 0.000 0.916 235 E CA 0.942 57.402 56.400 0.099 0.000 0.981 235 E CB -1.126 28.643 29.700 0.115 0.000 1.498 235 E HN 0.360 nan 8.360 nan 0.000 0.452 236 V N -0.860 119.087 119.914 0.055 0.000 2.932 236 V HA 0.721 4.839 4.120 -0.002 0.000 0.307 236 V C -0.087 176.035 176.094 0.046 0.000 1.147 236 V CA -0.248 62.074 62.300 0.036 0.000 0.951 236 V CB 1.960 33.797 31.823 0.024 0.000 1.031 236 V HN 0.210 nan 8.190 nan 0.000 0.426 237 A N 2.552 125.387 122.820 0.024 0.000 2.352 237 A HA 0.891 5.210 4.320 -0.002 0.000 0.299 237 A C 0.412 177.976 177.584 -0.033 0.000 1.160 237 A CA -0.470 51.574 52.037 0.012 0.000 0.933 237 A CB 1.121 20.115 19.000 -0.010 0.000 1.387 237 A HN 0.801 nan 8.150 nan 0.000 0.487 238 L N -1.014 120.143 121.223 -0.109 0.000 2.362 238 L HA 0.349 4.688 4.340 -0.002 0.000 0.204 238 L C -0.332 176.341 176.870 -0.329 0.000 1.060 238 L CA 0.857 55.533 54.840 -0.272 0.000 0.827 238 L CB 0.114 41.902 42.059 -0.453 0.000 1.027 238 L HN 0.507 nan 8.230 nan 0.000 0.474 239 I N -0.229 120.193 120.570 -0.247 0.000 2.468 239 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 239 I C -1.272 174.794 176.117 -0.085 0.000 1.039 239 I CA -0.486 60.709 61.300 -0.174 0.000 1.074 239 I CB 2.150 40.043 38.000 -0.179 0.000 1.228 239 I HN -0.109 nan 8.210 nan 0.000 0.436 240 D N 5.911 126.279 120.400 -0.053 0.000 2.425 240 D HA 0.413 5.051 4.640 -0.002 0.000 0.240 240 D C 0.012 176.302 176.300 -0.017 0.000 1.080 240 D CA -0.196 53.786 54.000 -0.028 0.000 0.836 240 D CB 2.453 43.241 40.800 -0.020 0.000 1.125 240 D HN 0.272 nan 8.370 nan 0.000 0.525 241 V N 2.155 122.062 119.914 -0.012 0.000 3.382 241 V HA 0.321 4.440 4.120 -0.002 0.000 0.296 241 V C 1.063 177.155 176.094 -0.004 0.000 1.529 241 V CA 0.188 62.485 62.300 -0.005 0.000 1.048 241 V CB 0.052 31.875 31.823 -0.000 0.000 0.878 241 V HN 0.834 nan 8.190 nan 0.000 0.442 242 G N 1.711 110.508 108.800 -0.005 0.000 2.939 242 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.278 242 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.278 242 G C -0.312 174.586 174.900 -0.003 0.000 1.487 242 G CA -0.102 44.996 45.100 -0.003 0.000 0.935 242 G HN 0.411 nan 8.290 nan 0.000 0.553 243 K N 0.396 120.795 120.400 -0.002 0.000 2.351 243 K HA 0.405 4.723 4.320 -0.002 0.000 0.287 243 K C 1.169 177.766 176.600 -0.005 0.000 1.068 243 K CA 0.051 56.335 56.287 -0.005 0.000 0.998 243 K CB -0.351 32.148 32.500 -0.003 0.000 0.968 243 K HN 0.463 nan 8.250 nan 0.000 0.464 244 L N 1.910 123.127 121.223 -0.010 0.000 2.482 244 L HA 0.226 4.565 4.340 -0.002 0.000 0.242 244 L C 1.158 178.021 176.870 -0.012 0.000 1.210 244 L CA -0.582 54.255 54.840 -0.005 0.000 0.819 244 L CB 0.425 42.479 42.059 -0.008 0.000 1.203 244 L HN 0.728 nan 8.230 nan 0.000 0.495 245 S N -1.078 114.620 115.700 -0.003 0.000 2.632 245 S HA 0.127 4.595 4.470 -0.002 0.000 0.254 245 S C -0.445 174.132 174.600 -0.037 0.000 1.291 245 S CA -0.618 57.577 58.200 -0.007 0.000 0.974 245 S CB 0.677 63.888 63.200 0.018 0.000 1.016 245 S HN 0.524 nan 8.310 nan 0.000 0.579 246 D N -0.157 120.218 120.400 -0.043 0.000 2.569 246 D HA 0.740 5.378 4.640 -0.002 0.000 0.266 246 D C -0.845 175.404 176.300 -0.085 0.000 1.164 246 D CA -0.270 53.683 54.000 -0.078 0.000 1.071 246 D CB 1.168 41.927 40.800 -0.069 0.000 1.183 246 D HN 0.842 nan 8.370 nan 0.000 0.613 247 A N 0.936 123.680 122.820 -0.126 0.000 2.411 247 A HA 0.553 4.871 4.320 -0.002 0.000 0.285 247 A C -2.583 174.933 177.584 -0.114 0.000 1.129 247 A CA -1.203 50.759 52.037 -0.126 0.000 0.736 247 A CB 0.719 19.575 19.000 -0.240 0.000 1.186 247 A HN 0.349 nan 8.150 nan 0.000 0.445 248 P HA 0.168 nan 4.420 nan 0.000 0.271 248 P C 1.039 178.292 177.300 -0.078 0.000 1.218 248 P CA -0.341 62.713 63.100 -0.077 0.000 0.780 248 P CB 0.831 32.488 31.700 -0.071 0.000 0.901 249 L N 1.487 122.675 121.223 -0.059 0.000 2.089 249 L HA -0.253 4.085 4.340 -0.002 0.000 0.213 249 L C 2.177 179.044 176.870 -0.005 0.000 1.079 249 L CA 2.017 56.838 54.840 -0.032 0.000 0.758 249 L CB -1.065 40.981 42.059 -0.022 0.000 0.891 249 L HN 0.521 nan 8.230 nan 0.000 0.433 250 N N -0.303 118.368 118.700 -0.049 0.000 2.520 250 N HA -0.150 4.588 4.740 -0.002 0.000 0.185 250 N C 1.381 176.839 175.510 -0.086 0.000 1.068 250 N CA 1.561 54.581 53.050 -0.050 0.000 0.911 250 N CB -0.675 37.750 38.487 -0.103 0.000 0.961 250 N HN 0.450 nan 8.380 nan 0.000 0.446 251 T N -3.121 111.337 114.554 -0.161 0.000 3.092 251 T HA 0.304 4.652 4.350 -0.002 0.000 0.258 251 T C 1.581 176.328 174.700 0.079 0.000 1.031 251 T CA -0.435 61.551 62.100 -0.190 0.000 0.925 251 T CB -0.327 68.396 68.868 -0.242 0.000 1.036 251 T HN 0.043 nan 8.240 nan 0.000 0.544 252 L N 0.615 121.934 121.223 0.160 0.000 2.093 252 L HA 0.068 4.407 4.340 -0.002 0.000 0.208 252 L C 2.882 179.916 176.870 0.274 0.000 1.085 252 L CA 1.420 56.384 54.840 0.207 0.000 0.755 252 L CB -0.460 41.656 42.059 0.095 0.000 0.904 252 L HN 0.602 nan 8.230 nan 0.000 0.435 253 W N 0.225 121.587 121.300 0.104 0.000 2.363 253 W HA -0.187 4.472 4.660 -0.003 0.000 0.296 253 W C 1.690 178.287 176.519 0.130 0.000 1.212 253 W CA 0.564 57.969 57.345 0.099 0.000 1.260 253 W CB -1.229 28.271 29.460 0.066 0.000 1.131 253 W HN 0.119 nan 8.180 nan 0.000 0.530 254 L N 0.128 120.800 121.223 -0.918 0.000 2.187 254 L HA -0.248 4.090 4.340 -0.002 0.000 0.213 254 L C 2.345 179.054 176.870 -0.268 0.000 1.100 254 L CA 1.641 55.998 54.840 -0.804 0.000 0.765 254 L CB -0.882 40.758 42.059 -0.700 0.000 0.904 254 L HN -0.064 nan 8.230 nan 0.000 0.437 255 Y N -1.496 118.787 120.300 -0.029 0.000 2.544 255 Y HA -0.127 4.422 4.550 -0.002 0.000 0.286 255 Y C 1.980 177.843 175.900 -0.063 0.000 1.141 255 Y CA 0.203 58.292 58.100 -0.018 0.000 1.299 255 Y CB 0.052 38.464 38.460 -0.080 0.000 1.030 255 Y HN 0.087 nan 8.280 nan 0.000 0.543 256 L N -0.538 120.737 121.223 0.086 0.000 2.102 256 L HA -0.068 4.271 4.340 -0.002 0.000 0.202 256 L C 2.002 178.879 176.870 0.011 0.000 1.076 256 L CA 1.277 56.159 54.840 0.069 0.000 0.761 256 L CB -0.658 41.479 42.059 0.131 0.000 0.921 256 L HN 0.038 nan 8.230 nan 0.000 0.444 257 I N -0.070 120.501 120.570 0.002 0.000 2.145 257 I HA -0.301 3.868 4.170 -0.002 0.000 0.244 257 I C 2.542 178.513 176.117 -0.242 0.000 1.075 257 I CA 1.623 62.905 61.300 -0.029 0.000 1.332 257 I CB -1.373 36.653 38.000 0.043 0.000 1.033 257 I HN 0.353 nan 8.210 nan 0.000 0.410 258 L N 0.988 121.896 121.223 -0.525 0.000 2.217 258 L HA 0.030 4.369 4.340 -0.002 0.000 0.211 258 L C 2.280 179.042 176.870 -0.179 0.000 1.107 258 L CA 1.804 56.201 54.840 -0.739 0.000 0.783 258 L CB -0.836 40.684 42.059 -0.900 0.000 0.919 258 L HN 0.161 nan 8.230 nan 0.000 0.442 259 G N 0.060 108.803 108.800 -0.095 0.000 2.404 259 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.214 259 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.214 259 G C 1.559 176.479 174.900 0.032 0.000 1.189 259 G CA 1.039 46.130 45.100 -0.014 0.000 0.789 259 G HN 0.440 nan 8.290 nan 0.000 0.533 260 I N 0.759 121.336 120.570 0.012 0.000 2.118 260 I HA -0.238 3.930 4.170 -0.002 0.000 0.241 260 I C 2.718 178.865 176.117 0.049 0.000 1.070 260 I CA 1.012 62.334 61.300 0.036 0.000 1.327 260 I CB -0.317 37.710 38.000 0.046 0.000 1.034 260 I HN 0.149 nan 8.210 nan 0.000 0.405 261 I N 0.138 120.709 120.570 0.002 0.000 2.087 261 I HA -0.367 3.801 4.170 -0.002 0.000 0.240 261 I C 2.501 178.628 176.117 0.017 0.000 1.054 261 I CA 1.966 63.246 61.300 -0.033 0.000 1.311 261 I CB -0.465 37.434 38.000 -0.169 0.000 1.024 261 I HN 0.091 nan 8.210 nan 0.000 0.402 262 F N 0.816 120.728 119.950 -0.063 0.000 2.202 262 F HA -0.151 4.375 4.527 -0.002 0.000 0.301 262 F C 2.475 178.324 175.800 0.082 0.000 1.082 262 F CA 1.539 59.550 58.000 0.018 0.000 1.313 262 F CB -0.958 38.026 39.000 -0.027 0.000 1.024 262 F HN 0.058 nan 8.300 nan 0.000 0.495 263 G N 0.607 109.537 108.800 0.217 0.000 2.422 263 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.218 263 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.218 263 G C 1.670 176.639 174.900 0.115 0.000 1.146 263 G CA 1.108 46.286 45.100 0.130 0.000 0.769 263 G HN 0.542 nan 8.290 nan 0.000 0.547 264 I N -3.037 117.606 120.570 0.120 0.000 2.500 264 I HA 0.245 4.413 4.170 -0.002 0.000 0.252 264 I C 2.395 178.576 176.117 0.107 0.000 1.142 264 I CA 0.804 62.167 61.300 0.104 0.000 1.451 264 I CB -0.220 37.842 38.000 0.103 0.000 1.093 264 I HN 0.070 nan 8.210 nan 0.000 0.430 265 F N 2.483 122.419 119.950 -0.023 0.000 2.569 265 F HA 0.347 4.872 4.527 -0.002 0.000 0.295 265 F C 2.196 177.973 175.800 -0.037 0.000 1.115 265 F CA 0.758 58.719 58.000 -0.065 0.000 1.450 265 F CB -0.216 38.724 39.000 -0.100 0.000 1.107 265 F HN 0.037 nan 8.300 nan 0.000 0.563 266 G N 2.015 110.880 108.800 0.108 0.000 2.446 266 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 266 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 266 G C -0.573 174.291 174.900 -0.060 0.000 1.168 266 G CA 1.012 46.155 45.100 0.072 0.000 0.771 266 G HN 0.349 nan 8.290 nan 0.000 0.551 267 P HA -0.015 nan 4.420 nan 0.000 0.216 267 P C 2.068 179.221 177.300 -0.244 0.000 1.153 267 P CA 0.794 63.838 63.100 -0.093 0.000 0.844 267 P CB -0.067 31.611 31.700 -0.038 0.000 0.787 268 I N -1.172 119.168 120.570 -0.384 0.000 2.194 268 I HA -0.256 3.912 4.170 -0.002 0.000 0.246 268 I C 2.511 177.967 176.117 -1.102 0.000 1.093 268 I CA 1.534 62.433 61.300 -0.668 0.000 1.355 268 I CB -0.721 36.852 38.000 -0.710 0.000 1.046 268 I HN -0.164 nan 8.210 nan 0.000 0.413 269 F N 1.617 120.856 119.950 -1.186 0.000 2.293 269 F HA -0.144 4.381 4.527 -0.002 0.000 0.300 269 F C 2.016 177.566 175.800 -0.417 0.000 1.086 269 F CA 1.535 58.960 58.000 -0.958 0.000 1.375 269 F CB -0.538 37.980 39.000 -0.802 0.000 1.045 269 F HN 0.076 nan 8.300 nan 0.000 0.516 270 N N -0.210 118.323 118.700 -0.278 0.000 2.216 270 N HA -0.148 4.591 4.740 -0.002 0.000 0.183 270 N C 1.653 177.069 175.510 -0.156 0.000 1.017 270 N CA 0.816 53.781 53.050 -0.143 0.000 0.861 270 N CB 0.048 38.516 38.487 -0.032 0.000 0.986 270 N HN 0.280 nan 8.380 nan 0.000 0.428 271 K N 0.520 120.799 120.400 -0.202 0.000 1.963 271 K HA -0.146 4.172 4.320 -0.002 0.000 0.216 271 K C 1.747 178.375 176.600 0.047 0.000 1.045 271 K CA 1.408 57.658 56.287 -0.060 0.000 0.954 271 K CB -0.264 32.218 32.500 -0.030 0.000 0.732 271 K HN 0.208 nan 8.250 nan 0.000 0.442 272 W N 0.668 121.866 121.300 -0.171 0.000 2.290 272 W HA -0.213 4.446 4.660 -0.002 0.000 0.311 272 W C 2.204 178.587 176.519 -0.227 0.000 1.238 272 W CA 0.594 57.824 57.345 -0.192 0.000 1.255 272 W CB -1.503 27.822 29.460 -0.225 0.000 1.145 272 W HN 0.042 nan 8.180 nan 0.000 0.506 273 V N 0.017 119.843 119.914 -0.145 0.000 2.515 273 V HA -0.224 3.895 4.120 -0.002 0.000 0.250 273 V C 2.013 178.108 176.094 0.003 0.000 1.058 273 V CA 1.621 63.852 62.300 -0.115 0.000 1.064 273 V CB -0.473 31.238 31.823 -0.186 0.000 0.675 273 V HN 0.013 nan 8.190 nan 0.000 0.461 274 L N 1.122 122.344 121.223 -0.001 0.000 2.062 274 L HA 0.285 4.623 4.340 -0.002 0.000 0.202 274 L C 2.646 179.524 176.870 0.013 0.000 1.079 274 L CA 2.279 57.123 54.840 0.008 0.000 0.755 274 L CB -1.769 40.296 42.059 0.010 0.000 0.913 274 L HN 0.350 nan 8.230 nan 0.000 0.445 275 G N -1.232 107.588 108.800 0.033 0.000 2.615 275 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.213 275 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.213 275 G C 1.414 176.329 174.900 0.024 0.000 1.135 275 G CA 0.881 46.002 45.100 0.035 0.000 0.772 275 G HN 0.300 nan 8.290 nan 0.000 0.542 276 M N 0.323 119.939 119.600 0.027 0.000 2.441 276 M HA 0.163 4.641 4.480 -0.002 0.000 0.244 276 M C 2.306 178.622 176.300 0.027 0.000 1.122 276 M CA 0.569 55.881 55.300 0.020 0.000 1.041 276 M CB 0.232 32.850 32.600 0.029 0.000 1.438 276 M HN 0.402 nan 8.290 nan 0.000 0.484 277 Q N -2.068 117.742 119.800 0.016 0.000 2.356 277 Q HA 0.064 4.402 4.340 -0.002 0.000 0.205 277 Q C 0.323 176.337 176.000 0.024 0.000 0.901 277 Q CA 0.452 56.269 55.803 0.023 0.000 0.938 277 Q CB 0.140 28.864 28.738 -0.025 0.000 1.081 277 Q HN 0.288 nan 8.270 nan 0.000 0.517 278 D N 1.829 122.234 120.400 0.009 0.000 2.165 278 D HA -0.054 4.584 4.640 -0.002 0.000 0.213 278 D C 1.926 178.236 176.300 0.017 0.000 0.983 278 D CA 0.551 54.556 54.000 0.008 0.000 0.881 278 D CB -0.270 40.528 40.800 -0.003 0.000 1.028 278 D HN 0.151 nan 8.370 nan 0.000 0.457 279 L N 0.649 121.870 121.223 -0.003 0.000 2.129 279 L HA -0.148 4.190 4.340 -0.002 0.000 0.212 279 L C 2.152 179.004 176.870 -0.030 0.000 1.087 279 L CA 0.922 55.748 54.840 -0.024 0.000 0.757 279 L CB -0.026 42.017 42.059 -0.026 0.000 0.896 279 L HN 0.029 nan 8.230 nan 0.000 0.434 280 L N -1.506 119.724 121.223 0.010 0.000 2.418 280 L HA -0.161 4.177 4.340 -0.002 0.000 0.218 280 L C 2.237 179.116 176.870 0.015 0.000 1.125 280 L CA 0.282 55.146 54.840 0.039 0.000 0.835 280 L CB -0.311 41.810 42.059 0.102 0.000 0.953 280 L HN 0.351 nan 8.230 nan 0.000 0.454 281 H N 0.106 119.053 119.070 -0.206 0.000 2.428 281 H HA -0.071 4.484 4.556 -0.002 0.000 0.296 281 H C 2.201 177.027 175.328 -0.836 0.000 1.062 281 H CA 1.322 57.016 56.048 -0.591 0.000 1.350 281 H CB 0.241 29.795 29.762 -0.346 0.000 1.403 281 H HN 0.033 nan 8.280 nan 0.000 0.533 282 R N -0.180 120.027 120.500 -0.488 0.000 2.127 282 R HA -0.115 4.223 4.340 -0.002 0.000 0.228 282 R C 2.356 178.363 176.300 -0.488 0.000 1.125 282 R CA 1.705 57.539 56.100 -0.444 0.000 0.904 282 R CB -1.043 29.122 30.300 -0.227 0.000 0.831 282 R HN 0.149 nan 8.270 nan 0.000 0.431 283 V N 2.013 121.744 119.914 -0.304 0.000 2.768 283 V HA -0.316 3.803 4.120 -0.002 0.000 0.272 283 V C 1.591 177.581 176.094 -0.174 0.000 1.175 283 V CA 2.382 64.573 62.300 -0.183 0.000 1.161 283 V CB -1.213 30.569 31.823 -0.068 0.000 0.744 283 V HN 0.647 nan 8.190 nan 0.000 0.501 284 H N -3.408 115.446 119.070 -0.359 0.000 3.771 284 H HA 0.282 4.836 4.556 -0.002 0.000 0.260 284 H C 1.749 176.846 175.328 -0.386 0.000 1.158 284 H CA 0.871 56.709 56.048 -0.349 0.000 1.170 284 H CB 0.350 29.837 29.762 -0.457 0.000 1.539 284 H HN 0.351 nan 8.280 nan 0.000 0.634 285 G N 1.268 109.530 108.800 -0.898 0.000 2.343 285 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.264 285 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.264 285 G C 1.327 175.870 174.900 -0.595 0.000 0.989 285 G CA 1.795 46.449 45.100 -0.743 0.000 0.627 285 G HN 1.517 nan 8.290 nan 0.000 0.549 286 G N -0.960 107.667 108.800 -0.289 0.000 2.370 286 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.174 286 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.174 286 G C -0.042 175.040 174.900 0.304 0.000 1.002 286 G CA 0.591 45.786 45.100 0.159 0.000 0.730 286 G HN 1.546 nan 8.290 nan 0.000 0.497 287 N N 1.377 120.179 118.700 0.170 0.000 2.429 287 N HA 0.249 4.988 4.740 -0.002 0.000 0.271 287 N C 1.668 177.347 175.510 0.282 0.000 1.272 287 N CA 0.317 53.472 53.050 0.175 0.000 0.921 287 N CB 0.128 38.664 38.487 0.082 0.000 1.128 287 N HN 0.293 nan 8.380 nan 0.000 0.481 288 I N 2.453 123.182 120.570 0.265 0.000 2.227 288 I HA -0.421 3.748 4.170 -0.002 0.000 0.250 288 I C 1.142 177.384 176.117 0.209 0.000 1.087 288 I CA 1.606 63.063 61.300 0.261 0.000 1.352 288 I CB 0.055 38.174 38.000 0.198 0.000 1.043 288 I HN 0.631 nan 8.210 nan 0.000 0.425 289 T N -0.284 114.353 114.554 0.139 0.000 2.976 289 T HA -0.051 4.298 4.350 -0.002 0.000 0.257 289 T C 1.753 176.504 174.700 0.085 0.000 1.051 289 T CA 0.490 62.636 62.100 0.078 0.000 1.141 289 T CB 0.037 68.922 68.868 0.029 0.000 0.881 289 T HN 0.289 nan 8.240 nan 0.000 0.461 290 K N 0.013 120.474 120.400 0.102 0.000 2.280 290 K HA -0.092 4.226 4.320 -0.002 0.000 0.202 290 K C 1.849 178.516 176.600 0.112 0.000 1.047 290 K CA 0.781 57.117 56.287 0.081 0.000 0.942 290 K CB 0.012 32.548 32.500 0.060 0.000 0.739 290 K HN 0.354 nan 8.250 nan 0.000 0.457 291 W N 0.746 122.012 121.300 -0.057 0.000 2.519 291 W HA -0.056 4.602 4.660 -0.002 0.000 0.313 291 W C 1.913 178.242 176.519 -0.316 0.000 1.156 291 W CA 0.199 57.379 57.345 -0.274 0.000 1.394 291 W CB -0.812 28.478 29.460 -0.283 0.000 1.154 291 W HN -0.303 nan 8.180 nan 0.000 0.498 292 V N 1.512 121.474 119.914 0.080 0.000 2.370 292 V HA -0.348 3.771 4.120 -0.002 0.000 0.252 292 V C 2.436 178.467 176.094 -0.105 0.000 1.068 292 V CA 1.955 64.228 62.300 -0.045 0.000 1.061 292 V CB -0.950 30.887 31.823 0.025 0.000 0.656 292 V HN 0.118 nan 8.190 nan 0.000 0.455 293 L N -1.427 119.768 121.223 -0.046 0.000 2.044 293 L HA -0.172 4.166 4.340 -0.002 0.000 0.205 293 L C 2.401 179.231 176.870 -0.067 0.000 1.075 293 L CA 1.956 56.774 54.840 -0.036 0.000 0.747 293 L CB -0.474 41.583 42.059 -0.004 0.000 0.903 293 L HN 0.344 nan 8.230 nan 0.000 0.435 294 M N -0.044 119.509 119.600 -0.078 0.000 2.700 294 M HA -0.088 4.390 4.480 -0.002 0.000 0.249 294 M C 1.675 177.843 176.300 -0.221 0.000 1.082 294 M CA 1.205 56.454 55.300 -0.085 0.000 1.077 294 M CB -0.241 32.332 32.600 -0.045 0.000 1.477 294 M HN 0.254 nan 8.290 nan 0.000 0.529 295 G N -0.402 108.135 108.800 -0.438 0.000 2.425 295 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.213 295 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.213 295 G C 1.294 176.072 174.900 -0.203 0.000 1.201 295 G CA 0.540 45.113 45.100 -0.879 0.000 0.799 295 G HN 0.551 nan 8.290 nan 0.000 0.534 296 G N 0.771 109.515 108.800 -0.092 0.000 2.559 296 G HA2 0.178 4.136 3.960 -0.002 0.000 0.216 296 G HA3 0.178 4.136 3.960 -0.002 0.000 0.216 296 G C 1.741 176.594 174.900 -0.079 0.000 1.126 296 G CA 1.436 46.522 45.100 -0.025 0.000 0.778 296 G HN 0.635 nan 8.290 nan 0.000 0.543 297 A N 1.238 124.028 122.820 -0.049 0.000 1.826 297 A HA 0.104 4.423 4.320 -0.002 0.000 0.214 297 A C 2.313 179.868 177.584 -0.048 0.000 1.212 297 A CA 1.221 53.258 52.037 0.001 0.000 0.605 297 A CB -0.356 18.656 19.000 0.021 0.000 0.861 297 A HN 0.313 nan 8.150 nan 0.000 0.447 298 I N -0.082 120.479 120.570 -0.015 0.000 2.315 298 I HA -0.132 4.037 4.170 -0.002 0.000 0.248 298 I C 2.670 178.778 176.117 -0.014 0.000 1.117 298 I CA 0.968 62.279 61.300 0.019 0.000 1.404 298 I CB -0.993 37.062 38.000 0.092 0.000 1.071 298 I HN 0.392 nan 8.210 nan 0.000 0.419 299 G N 1.349 110.151 108.800 0.003 0.000 2.514 299 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 299 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 299 G C 1.743 176.531 174.900 -0.187 0.000 1.198 299 G CA 0.991 46.082 45.100 -0.014 0.000 0.780 299 G HN 0.480 nan 8.290 nan 0.000 0.565 300 G N 0.617 109.156 108.800 -0.434 0.000 2.432 300 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.219 300 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.219 300 G C 1.768 176.212 174.900 -0.760 0.000 1.135 300 G CA 1.040 45.578 45.100 -0.937 0.000 0.767 300 G HN 0.469 nan 8.290 nan 0.000 0.550 301 L N 0.512 121.473 121.223 -0.437 0.000 2.127 301 L HA -0.062 4.277 4.340 -0.002 0.000 0.211 301 L C 2.610 179.459 176.870 -0.036 0.000 1.089 301 L CA 1.453 56.236 54.840 -0.095 0.000 0.757 301 L CB -0.724 41.338 42.059 0.005 0.000 0.899 301 L HN 0.254 nan 8.230 nan 0.000 0.434 302 C N -0.354 118.907 119.300 -0.065 0.000 2.543 302 C HA 0.067 4.525 4.460 -0.002 0.000 0.281 302 C C 2.778 177.768 174.990 -0.001 0.000 1.276 302 C CA 0.523 59.533 59.018 -0.013 0.000 1.700 302 C CB -1.757 25.978 27.740 -0.008 0.000 2.093 302 C HN 0.707 nan 8.230 nan 0.000 0.488 303 G N 0.178 108.954 108.800 -0.039 0.000 2.532 303 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.222 303 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.222 303 G C 1.526 176.466 174.900 0.068 0.000 1.102 303 G CA 1.123 46.220 45.100 -0.006 0.000 0.742 303 G HN 0.517 nan 8.290 nan 0.000 0.577 304 L N -0.319 120.954 121.223 0.082 0.000 2.034 304 L HA 0.209 4.547 4.340 -0.002 0.000 0.203 304 L C 2.720 179.681 176.870 0.151 0.000 1.074 304 L CA 0.967 55.906 54.840 0.164 0.000 0.748 304 L CB -0.219 41.964 42.059 0.208 0.000 0.905 304 L HN 0.177 nan 8.230 nan 0.000 0.439 305 L N -0.170 121.119 121.223 0.111 0.000 2.187 305 L HA -0.103 4.236 4.340 -0.002 0.000 0.213 305 L C 1.907 178.847 176.870 0.116 0.000 1.100 305 L CA 0.979 55.880 54.840 0.101 0.000 0.765 305 L CB -1.149 40.957 42.059 0.078 0.000 0.904 305 L HN 0.410 nan 8.230 nan 0.000 0.437 306 G N -1.636 107.237 108.800 0.122 0.000 3.352 306 G HA2 0.007 3.965 3.960 -0.002 0.000 0.236 306 G HA3 0.007 3.965 3.960 -0.002 0.000 0.236 306 G C 0.353 175.402 174.900 0.247 0.000 1.324 306 G CA 0.016 45.197 45.100 0.134 0.000 1.404 306 G HN 0.366 nan 8.290 nan 0.000 0.542 307 F N -0.556 119.416 119.950 0.036 0.000 3.372 307 F HA 0.029 4.555 4.527 -0.003 0.000 0.358 307 F C 0.732 176.558 175.800 0.043 0.000 1.236 307 F CA 0.127 58.144 58.000 0.028 0.000 0.789 307 F CB -0.056 38.944 39.000 0.001 0.000 1.797 307 F HN 0.198 nan 8.300 nan 0.000 0.472 308 V N -0.996 118.880 119.914 -0.064 0.000 3.382 308 V HA 0.909 5.028 4.120 -0.002 0.000 0.296 308 V C 0.411 176.508 176.094 0.005 0.000 1.529 308 V CA 0.493 62.720 62.300 -0.121 0.000 1.048 308 V CB 0.284 32.075 31.823 -0.053 0.000 0.878 308 V HN 0.976 nan 8.190 nan 0.000 0.442 309 A N 0.023 122.883 122.820 0.068 0.000 1.833 309 A HA 0.436 4.754 4.320 -0.002 0.000 0.235 309 A C -1.898 175.770 177.584 0.140 0.000 2.559 309 A CA 0.231 52.350 52.037 0.136 0.000 2.095 309 A CB -0.804 18.334 19.000 0.230 0.000 0.424 309 A HN 0.235 nan 8.150 nan 0.000 0.957 310 P HA -0.253 nan 4.420 nan 0.000 0.219 310 P C 1.806 179.164 177.300 0.096 0.000 1.145 310 P CA 2.214 65.384 63.100 0.117 0.000 0.813 310 P CB 0.253 32.031 31.700 0.130 0.000 0.771 311 A N -0.763 122.120 122.820 0.105 0.000 2.019 311 A HA -0.171 4.147 4.320 -0.002 0.000 0.219 311 A C 2.103 179.683 177.584 -0.008 0.000 1.164 311 A CA 2.204 54.273 52.037 0.053 0.000 0.644 311 A CB -1.652 17.371 19.000 0.039 0.000 0.805 311 A HN 0.362 nan 8.150 nan 0.000 0.449 312 T N -3.983 110.568 114.554 -0.006 0.000 3.081 312 T HA 0.224 4.573 4.350 -0.002 0.000 0.255 312 T C 1.122 175.809 174.700 -0.022 0.000 1.113 312 T CA 0.861 62.917 62.100 -0.073 0.000 1.082 312 T CB -0.022 68.782 68.868 -0.107 0.000 0.939 312 T HN 0.266 nan 8.240 nan 0.000 0.506 313 S N -0.509 115.201 115.700 0.016 0.000 2.702 313 S HA 0.665 5.134 4.470 -0.002 0.000 0.272 313 S C 0.879 175.489 174.600 0.016 0.000 1.068 313 S CA 0.199 58.412 58.200 0.022 0.000 0.964 313 S CB 0.529 63.754 63.200 0.041 0.000 1.307 313 S HN 1.107 nan 8.310 nan 0.000 0.567 314 G N -0.048 108.760 108.800 0.015 0.000 2.990 314 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.424 314 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.424 314 G C 0.975 175.858 174.900 -0.027 0.000 1.484 314 G CA 0.121 45.221 45.100 0.000 0.000 0.986 314 G HN 1.405 nan 8.290 nan 0.000 0.557 315 G N -0.761 108.002 108.800 -0.061 0.000 2.553 315 G HA2 0.300 4.259 3.960 -0.002 0.000 0.218 315 G HA3 0.300 4.259 3.960 -0.002 0.000 0.218 315 G C 1.968 176.776 174.900 -0.153 0.000 1.195 315 G CA 2.520 47.530 45.100 -0.150 0.000 0.779 315 G HN 2.748 nan 8.290 nan 0.000 0.577 316 G N -1.644 107.117 108.800 -0.065 0.000 2.205 316 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.180 316 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.180 316 G C 1.025 175.998 174.900 0.123 0.000 1.004 316 G CA 0.448 45.551 45.100 0.005 0.000 0.670 316 G HN 0.393 nan 8.290 nan 0.000 0.496 317 F N 2.009 121.960 119.950 0.002 0.000 2.031 317 F HA -0.141 4.385 4.527 -0.002 0.000 0.295 317 F C 2.867 178.685 175.800 0.030 0.000 1.133 317 F CA 1.717 59.717 58.000 -0.001 0.000 1.188 317 F CB -0.349 38.633 39.000 -0.031 0.000 0.974 317 F HN 0.431 nan 8.300 nan 0.000 0.473 318 N N 1.593 120.450 118.700 0.262 0.000 2.242 318 N HA -0.257 4.482 4.740 -0.002 0.000 0.191 318 N C 1.456 177.067 175.510 0.168 0.000 1.005 318 N CA 1.555 54.701 53.050 0.160 0.000 0.877 318 N CB -0.726 37.841 38.487 0.133 0.000 0.983 318 N HN 0.404 nan 8.380 nan 0.000 0.439 319 L N -2.108 119.238 121.223 0.205 0.000 2.591 319 L HA 0.347 4.685 4.340 -0.002 0.000 0.228 319 L C 1.694 178.740 176.870 0.294 0.000 1.133 319 L CA 0.494 55.502 54.840 0.280 0.000 0.880 319 L CB -0.154 42.060 42.059 0.257 0.000 1.033 319 L HN 0.116 nan 8.230 nan 0.000 0.450 320 I N 0.531 121.228 120.570 0.213 0.000 2.193 320 I HA -0.071 4.098 4.170 -0.002 0.000 0.240 320 I C -0.109 176.092 176.117 0.141 0.000 1.084 320 I CA 1.003 62.411 61.300 0.181 0.000 1.365 320 I CB -1.499 36.590 38.000 0.148 0.000 1.064 320 I HN 0.249 nan 8.210 nan 0.000 0.410 321 P HA -0.171 nan 4.420 nan 0.000 0.216 321 P C 1.800 179.116 177.300 0.027 0.000 1.153 321 P CA 1.654 64.780 63.100 0.044 0.000 0.858 321 P CB -0.054 31.659 31.700 0.020 0.000 0.789 322 I N -1.497 119.086 120.570 0.021 0.000 2.614 322 I HA -0.164 4.005 4.170 -0.002 0.000 0.258 322 I C 2.174 178.178 176.117 -0.189 0.000 1.189 322 I CA 1.096 62.300 61.300 -0.159 0.000 1.462 322 I CB -0.603 37.225 38.000 -0.287 0.000 1.092 322 I HN -0.074 nan 8.210 nan 0.000 0.442 323 A N 0.668 123.606 122.820 0.197 0.000 1.935 323 A HA -0.083 4.235 4.320 -0.002 0.000 0.214 323 A C 2.370 180.062 177.584 0.181 0.000 1.178 323 A CA 1.633 53.898 52.037 0.380 0.000 0.640 323 A CB -0.781 18.470 19.000 0.418 0.000 0.825 323 A HN 0.338 nan 8.150 nan 0.000 0.447 324 T N 0.605 115.230 114.554 0.118 0.000 2.777 324 T HA 0.003 4.352 4.350 -0.002 0.000 0.266 324 T C 2.199 176.932 174.700 0.055 0.000 1.040 324 T CA 1.397 63.549 62.100 0.087 0.000 1.141 324 T CB -0.447 68.459 68.868 0.062 0.000 0.868 324 T HN 0.537 nan 8.240 nan 0.000 0.444 325 A N 0.928 123.757 122.820 0.014 0.000 1.940 325 A HA 0.318 4.637 4.320 -0.002 0.000 0.219 325 A C 2.187 179.766 177.584 -0.009 0.000 1.176 325 A CA 1.663 53.692 52.037 -0.014 0.000 0.631 325 A CB -1.076 17.889 19.000 -0.059 0.000 0.814 325 A HN 1.041 nan 8.150 nan 0.000 0.446 326 G N -1.317 107.477 108.800 -0.010 0.000 2.134 326 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.209 326 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.209 326 G C 0.232 175.111 174.900 -0.035 0.000 0.993 326 G CA 0.383 45.492 45.100 0.017 0.000 0.669 326 G HN 0.625 nan 8.290 nan 0.000 0.519 327 N N -0.565 118.034 118.700 -0.169 0.000 2.521 327 N HA 0.226 4.965 4.740 -0.002 0.000 0.188 327 N C -0.362 174.990 175.510 -0.264 0.000 1.146 327 N CA 0.136 53.037 53.050 -0.248 0.000 0.893 327 N CB 0.093 38.364 38.487 -0.359 0.000 0.975 327 N HN 0.326 nan 8.380 nan 0.000 0.451 328 F N 1.254 121.227 119.950 0.039 0.000 2.427 328 F HA 0.240 4.766 4.527 -0.002 0.000 0.346 328 F C 0.786 176.607 175.800 0.034 0.000 1.120 328 F CA -1.837 56.191 58.000 0.045 0.000 1.033 328 F CB 0.994 40.032 39.000 0.062 0.000 1.126 328 F HN -0.139 nan 8.300 nan 0.000 0.462 329 S N 2.837 118.675 115.700 0.230 0.000 2.568 329 S HA 0.040 4.508 4.470 -0.002 0.000 0.282 329 S C 1.355 176.024 174.600 0.115 0.000 1.338 329 S CA -0.756 57.519 58.200 0.124 0.000 1.045 329 S CB 0.654 63.905 63.200 0.084 0.000 0.873 329 S HN 0.794 nan 8.310 nan 0.000 0.516 330 M N 3.461 123.101 119.600 0.067 0.000 2.143 330 M HA -0.054 4.425 4.480 -0.002 0.000 0.258 330 M C 1.740 178.072 176.300 0.052 0.000 1.071 330 M CA 2.214 57.540 55.300 0.044 0.000 1.088 330 M CB -1.456 31.148 32.600 0.008 0.000 1.360 330 M HN 0.921 nan 8.290 nan 0.000 0.404 331 G N -0.261 108.572 108.800 0.055 0.000 2.556 331 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.215 331 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.215 331 G C 1.391 176.353 174.900 0.103 0.000 1.258 331 G CA 1.021 46.159 45.100 0.063 0.000 0.811 331 G HN 0.524 nan 8.290 nan 0.000 0.557 332 M N 0.479 120.136 119.600 0.096 0.000 2.252 332 M HA -0.075 4.403 4.480 -0.002 0.000 0.255 332 M C 2.162 178.531 176.300 0.116 0.000 1.085 332 M CA 1.184 56.560 55.300 0.127 0.000 1.059 332 M CB -0.437 32.245 32.600 0.136 0.000 1.375 332 M HN 0.250 nan 8.290 nan 0.000 0.409 333 L N -2.031 119.237 121.223 0.074 0.000 1.993 333 L HA -0.175 4.163 4.340 -0.002 0.000 0.206 333 L C 2.243 179.156 176.870 0.072 0.000 1.074 333 L CA 1.104 55.953 54.840 0.014 0.000 0.746 333 L CB -0.871 41.208 42.059 0.033 0.000 0.896 333 L HN 0.078 nan 8.230 nan 0.000 0.435 334 V N 0.052 120.024 119.914 0.097 0.000 2.380 334 V HA -0.362 3.757 4.120 -0.002 0.000 0.251 334 V C 2.153 178.366 176.094 0.198 0.000 1.063 334 V CA 2.179 64.566 62.300 0.144 0.000 1.055 334 V CB -0.660 31.231 31.823 0.113 0.000 0.657 334 V HN 0.391 nan 8.190 nan 0.000 0.455 335 F N 0.765 120.740 119.950 0.042 0.000 1.997 335 F HA -0.238 4.288 4.527 -0.003 0.000 0.296 335 F C 2.254 178.071 175.800 0.027 0.000 1.160 335 F CA 2.279 60.295 58.000 0.028 0.000 1.176 335 F CB -0.387 38.615 39.000 0.003 0.000 0.964 335 F HN 0.036 nan 8.300 nan 0.000 0.484 336 I N -0.197 120.278 120.570 -0.157 0.000 2.229 336 I HA -0.364 3.805 4.170 -0.002 0.000 0.250 336 I C 2.324 178.352 176.117 -0.148 0.000 1.096 336 I CA 1.633 62.758 61.300 -0.292 0.000 1.358 336 I CB -0.770 37.124 38.000 -0.176 0.000 1.047 336 I HN 0.324 nan 8.210 nan 0.000 0.422 337 F N 1.516 121.362 119.950 -0.173 0.000 1.988 337 F HA -0.234 4.291 4.527 -0.002 0.000 0.296 337 F C 2.438 178.177 175.800 -0.101 0.000 1.178 337 F CA 1.831 59.757 58.000 -0.124 0.000 1.174 337 F CB -0.992 37.944 39.000 -0.107 0.000 0.963 337 F HN -0.238 nan 8.300 nan 0.000 0.489 338 V N 1.055 120.858 119.914 -0.185 0.000 2.226 338 V HA -0.449 3.670 4.120 -0.002 0.000 0.254 338 V C 2.744 178.687 176.094 -0.252 0.000 1.065 338 V CA 2.802 64.956 62.300 -0.244 0.000 1.039 338 V CB -1.803 29.986 31.823 -0.057 0.000 0.653 338 V HN 0.621 nan 8.190 nan 0.000 0.450 339 A N -0.662 121.965 122.820 -0.322 0.000 1.927 339 A HA -0.304 4.015 4.320 -0.002 0.000 0.220 339 A C 2.315 179.769 177.584 -0.217 0.000 1.185 339 A CA 2.373 54.212 52.037 -0.330 0.000 0.639 339 A CB -0.594 18.016 19.000 -0.650 0.000 0.820 339 A HN 0.586 nan 8.150 nan 0.000 0.451 340 R N -0.815 119.554 120.500 -0.219 0.000 2.075 340 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 340 R C 2.094 178.360 176.300 -0.057 0.000 1.126 340 R CA 1.339 57.369 56.100 -0.117 0.000 0.963 340 R CB -0.677 29.571 30.300 -0.087 0.000 0.858 340 R HN 0.437 nan 8.270 nan 0.000 0.435 341 V N 1.851 121.685 119.914 -0.133 0.000 2.250 341 V HA -0.314 3.805 4.120 -0.002 0.000 0.250 341 V C 2.342 178.520 176.094 0.140 0.000 1.060 341 V CA 1.985 64.314 62.300 0.048 0.000 1.030 341 V CB -0.547 31.270 31.823 -0.010 0.000 0.643 341 V HN 0.244 nan 8.190 nan 0.000 0.445 342 I N 0.911 121.499 120.570 0.029 0.000 2.045 342 I HA -0.285 3.884 4.170 -0.002 0.000 0.233 342 I C 2.849 178.995 176.117 0.048 0.000 1.048 342 I CA 2.358 63.672 61.300 0.022 0.000 1.313 342 I CB -1.053 36.929 38.000 -0.030 0.000 1.043 342 I HN 0.501 nan 8.210 nan 0.000 0.393 343 T N -1.911 112.656 114.554 0.021 0.000 2.802 343 T HA -0.218 4.130 4.350 -0.002 0.000 0.269 343 T C 1.642 176.393 174.700 0.086 0.000 1.062 343 T CA 2.093 64.217 62.100 0.041 0.000 1.133 343 T CB -1.054 67.821 68.868 0.012 0.000 0.852 343 T HN 0.344 nan 8.240 nan 0.000 0.485 344 T N 1.771 116.396 114.554 0.119 0.000 2.851 344 T HA 0.254 4.603 4.350 -0.002 0.000 0.262 344 T C 1.929 176.768 174.700 0.231 0.000 1.043 344 T CA 0.628 62.835 62.100 0.178 0.000 1.140 344 T CB -0.307 68.700 68.868 0.231 0.000 0.872 344 T HN 0.276 nan 8.240 nan 0.000 0.446 345 L N 0.645 121.992 121.223 0.207 0.000 1.973 345 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 345 L C 2.443 179.406 176.870 0.154 0.000 1.073 345 L CA 0.894 55.831 54.840 0.163 0.000 0.746 345 L CB -0.669 41.452 42.059 0.103 0.000 0.891 345 L HN 0.210 nan 8.230 nan 0.000 0.433 346 L N -0.806 120.485 121.223 0.113 0.000 2.270 346 L HA -0.279 4.060 4.340 -0.002 0.000 0.217 346 L C 2.115 179.070 176.870 0.142 0.000 1.107 346 L CA 1.689 56.590 54.840 0.103 0.000 0.772 346 L CB -0.606 41.497 42.059 0.073 0.000 0.902 346 L HN 0.328 nan 8.230 nan 0.000 0.439 347 C N -2.531 116.871 119.300 0.169 0.000 2.535 347 C HA 0.111 4.570 4.460 -0.002 0.000 0.310 347 C C 2.315 177.449 174.990 0.240 0.000 1.344 347 C CA -0.042 59.091 59.018 0.191 0.000 1.831 347 C CB -0.612 27.224 27.740 0.161 0.000 2.284 347 C HN 0.656 nan 8.230 nan 0.000 0.523 348 F N 1.827 121.828 119.950 0.086 0.000 2.149 348 F HA 0.013 4.538 4.527 -0.002 0.000 0.294 348 F C 2.390 178.237 175.800 0.079 0.000 1.095 348 F CA 1.716 59.759 58.000 0.072 0.000 1.276 348 F CB -0.605 38.441 39.000 0.078 0.000 1.023 348 F HN 0.028 nan 8.300 nan 0.000 0.480 349 S N -0.285 115.449 115.700 0.056 0.000 2.442 349 S HA -0.155 4.314 4.470 -0.002 0.000 0.236 349 S C 1.694 176.323 174.600 0.048 0.000 1.007 349 S CA 1.081 59.263 58.200 -0.030 0.000 0.965 349 S CB -0.849 62.381 63.200 0.051 0.000 0.773 349 S HN 0.495 nan 8.310 nan 0.000 0.504 350 S N 1.094 116.878 115.700 0.139 0.000 2.859 350 S HA 0.341 4.809 4.470 -0.002 0.000 0.245 350 S C 1.294 176.117 174.600 0.371 0.000 1.008 350 S CA 0.172 58.562 58.200 0.315 0.000 1.089 350 S CB -0.837 62.582 63.200 0.366 0.000 0.798 350 S HN 0.571 nan 8.310 nan 0.000 0.477 351 G N 0.698 109.579 108.800 0.136 0.000 2.393 351 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.304 351 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.304 351 G C 0.427 175.219 174.900 -0.179 0.000 0.977 351 G CA 0.305 45.400 45.100 -0.007 0.000 0.803 351 G HN 1.337 nan 8.290 nan 0.000 0.511 352 A N 0.416 123.090 122.820 -0.242 0.000 2.351 352 A HA 0.660 4.979 4.320 -0.002 0.000 0.257 352 A C -1.265 176.138 177.584 -0.303 0.000 1.087 352 A CA -1.062 50.611 52.037 -0.606 0.000 0.798 352 A CB 0.628 19.180 19.000 -0.747 0.000 1.033 352 A HN 0.226 nan 8.150 nan 0.000 0.488 353 P HA 0.325 nan 4.420 nan 0.000 0.268 353 P C 0.012 177.301 177.300 -0.017 0.000 1.282 353 P CA 0.703 63.728 63.100 -0.125 0.000 0.880 353 P CB 0.157 31.782 31.700 -0.125 0.000 0.971 354 G N 1.973 110.815 108.800 0.071 0.000 2.429 354 G HA2 0.463 4.422 3.960 -0.002 0.000 0.300 354 G HA3 0.463 4.422 3.960 -0.002 0.000 0.300 354 G C -0.589 174.454 174.900 0.238 0.000 1.598 354 G CA -0.483 44.699 45.100 0.137 0.000 0.863 354 G HN 0.477 nan 8.290 nan 0.000 0.614 355 G N -0.628 108.269 108.800 0.161 0.000 2.537 355 G HA2 0.506 4.465 3.960 -0.002 0.000 0.273 355 G HA3 0.506 4.465 3.960 -0.002 0.000 0.273 355 G C 0.562 175.408 174.900 -0.089 0.000 1.189 355 G CA -0.477 44.687 45.100 0.107 0.000 0.881 355 G HN 1.008 nan 8.290 nan 0.000 0.535 356 I N 0.654 121.013 120.570 -0.351 0.000 3.974 356 I HA 0.255 4.423 4.170 -0.002 0.000 0.334 356 I C 0.965 177.100 176.117 0.031 0.000 1.437 356 I CA -0.430 60.628 61.300 -0.403 0.000 1.113 356 I CB -0.090 37.320 38.000 -0.982 0.000 1.063 356 I HN 0.496 nan 8.210 nan 0.000 0.400 357 F N 2.044 121.975 119.950 -0.032 0.000 2.053 357 F HA -0.020 4.505 4.527 -0.003 0.000 0.292 357 F C 2.447 178.263 175.800 0.026 0.000 1.125 357 F CA 1.929 59.949 58.000 0.033 0.000 1.193 357 F CB -0.781 38.262 39.000 0.072 0.000 0.996 357 F HN 0.125 nan 8.300 nan 0.000 0.470 358 A N 1.674 124.490 122.820 -0.007 0.000 1.859 358 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 358 A C -0.195 177.253 177.584 -0.228 0.000 1.198 358 A CA 2.330 54.221 52.037 -0.242 0.000 0.629 358 A CB -2.536 16.192 19.000 -0.453 0.000 0.830 358 A HN 0.402 nan 8.150 nan 0.000 0.446 359 P HA -0.192 nan 4.420 nan 0.000 0.218 359 P C 1.512 178.783 177.300 -0.047 0.000 1.146 359 P CA 1.524 64.568 63.100 -0.093 0.000 0.813 359 P CB -0.275 31.399 31.700 -0.042 0.000 0.778 360 M N -1.458 118.113 119.600 -0.048 0.000 2.319 360 M HA -0.049 4.430 4.480 -0.002 0.000 0.265 360 M C 2.314 178.588 176.300 -0.043 0.000 1.068 360 M CA 1.182 56.456 55.300 -0.043 0.000 1.118 360 M CB -0.566 32.032 32.600 -0.003 0.000 1.395 360 M HN -0.078 nan 8.290 nan 0.000 0.435 361 L N -0.056 121.113 121.223 -0.091 0.000 1.970 361 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 361 L C 2.867 179.755 176.870 0.030 0.000 1.071 361 L CA 1.534 56.343 54.840 -0.050 0.000 0.751 361 L CB -0.915 41.139 42.059 -0.009 0.000 0.889 361 L HN 0.290 nan 8.230 nan 0.000 0.432 362 A N -0.069 122.774 122.820 0.038 0.000 1.873 362 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 362 A C 2.196 179.836 177.584 0.093 0.000 1.193 362 A CA 1.580 53.662 52.037 0.074 0.000 0.629 362 A CB -0.868 18.160 19.000 0.047 0.000 0.826 362 A HN 0.316 nan 8.150 nan 0.000 0.447 363 L N -0.575 120.701 121.223 0.087 0.000 2.034 363 L HA -0.247 4.092 4.340 -0.002 0.000 0.217 363 L C 2.688 179.686 176.870 0.213 0.000 1.077 363 L CA 2.420 57.361 54.840 0.168 0.000 0.769 363 L CB -1.954 40.153 42.059 0.080 0.000 0.890 363 L HN 0.515 nan 8.230 nan 0.000 0.435 364 G N -1.795 107.130 108.800 0.207 0.000 2.404 364 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.215 364 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.215 364 G C 1.548 176.585 174.900 0.228 0.000 1.174 364 G CA 1.103 46.399 45.100 0.327 0.000 0.780 364 G HN 0.332 nan 8.290 nan 0.000 0.537 365 T N 1.215 115.843 114.554 0.124 0.000 2.516 365 T HA -0.226 4.122 4.350 -0.002 0.000 0.261 365 T C 2.539 177.307 174.700 0.115 0.000 1.130 365 T CA 2.261 64.429 62.100 0.113 0.000 1.193 365 T CB -0.704 68.232 68.868 0.114 0.000 0.864 365 T HN 0.046 nan 8.240 nan 0.000 0.410 366 V N 1.933 121.903 119.914 0.093 0.000 2.250 366 V HA -0.207 3.912 4.120 -0.002 0.000 0.253 366 V C 2.470 178.517 176.094 -0.078 0.000 1.065 366 V CA 2.075 64.397 62.300 0.036 0.000 1.039 366 V CB -1.029 30.821 31.823 0.046 0.000 0.647 366 V HN 0.363 nan 8.190 nan 0.000 0.446 367 L N 1.500 122.602 121.223 -0.202 0.000 2.083 367 L HA -0.010 4.328 4.340 -0.002 0.000 0.209 367 L C 2.284 179.103 176.870 -0.084 0.000 1.083 367 L CA 2.411 56.982 54.840 -0.450 0.000 0.752 367 L CB -1.408 40.156 42.059 -0.823 0.000 0.899 367 L HN 0.258 nan 8.230 nan 0.000 0.433 368 G N -1.623 107.267 108.800 0.150 0.000 2.433 368 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.216 368 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.216 368 G C 1.395 176.421 174.900 0.209 0.000 1.186 368 G CA 1.153 46.398 45.100 0.241 0.000 0.779 368 G HN 0.428 nan 8.290 nan 0.000 0.543 369 T N 1.989 116.633 114.554 0.150 0.000 2.570 369 T HA -0.183 4.165 4.350 -0.002 0.000 0.266 369 T C 2.799 177.543 174.700 0.073 0.000 1.071 369 T CA 2.241 64.423 62.100 0.136 0.000 1.172 369 T CB -0.707 68.244 68.868 0.139 0.000 0.864 369 T HN 0.409 nan 8.240 nan 0.000 0.421 370 A N 0.996 123.827 122.820 0.019 0.000 1.892 370 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 370 A C 2.064 179.611 177.584 -0.063 0.000 1.188 370 A CA 1.993 54.007 52.037 -0.037 0.000 0.631 370 A CB -1.151 17.792 19.000 -0.096 0.000 0.822 370 A HN 0.501 nan 8.150 nan 0.000 0.447 371 F N 1.131 120.973 119.950 -0.181 0.000 2.161 371 F HA -0.040 4.486 4.527 -0.003 0.000 0.300 371 F C 2.259 177.820 175.800 -0.398 0.000 1.089 371 F CA 1.260 59.105 58.000 -0.260 0.000 1.282 371 F CB -0.799 38.061 39.000 -0.233 0.000 1.010 371 F HN 0.221 nan 8.300 nan 0.000 0.485 372 G N 0.812 109.466 108.800 -0.244 0.000 2.679 372 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.217 372 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.217 372 G C 1.707 176.395 174.900 -0.353 0.000 1.267 372 G CA 1.402 46.275 45.100 -0.380 0.000 0.799 372 G HN 0.392 nan 8.290 nan 0.000 0.606 373 M N -0.123 119.380 119.600 -0.162 0.000 2.128 373 M HA -0.204 4.275 4.480 -0.002 0.000 0.253 373 M C 2.685 178.860 176.300 -0.209 0.000 1.079 373 M CA 1.563 56.784 55.300 -0.132 0.000 1.082 373 M CB -0.691 31.868 32.600 -0.069 0.000 1.335 373 M HN 0.170 nan 8.290 nan 0.000 0.401 374 V N 0.202 119.934 119.914 -0.303 0.000 2.255 374 V HA -0.293 3.825 4.120 -0.002 0.000 0.247 374 V C 2.650 178.527 176.094 -0.363 0.000 1.051 374 V CA 2.108 64.210 62.300 -0.330 0.000 1.018 374 V CB -1.489 30.091 31.823 -0.405 0.000 0.641 374 V HN 0.567 nan 8.190 nan 0.000 0.445 375 A N 0.110 122.618 122.820 -0.521 0.000 1.851 375 A HA -0.202 4.116 4.320 -0.002 0.000 0.216 375 A C 2.397 179.953 177.584 -0.047 0.000 1.195 375 A CA 2.310 54.169 52.037 -0.297 0.000 0.622 375 A CB -1.023 17.522 19.000 -0.758 0.000 0.831 375 A HN 0.321 nan 8.150 nan 0.000 0.444 376 V N 1.249 121.094 119.914 -0.115 0.000 2.357 376 V HA -0.398 3.721 4.120 -0.002 0.000 0.257 376 V C 2.556 178.629 176.094 -0.036 0.000 1.082 376 V CA 2.814 65.106 62.300 -0.013 0.000 1.078 376 V CB -1.114 30.698 31.823 -0.019 0.000 0.663 376 V HN 0.937 nan 8.190 nan 0.000 0.455 377 E N -0.510 119.621 120.200 -0.114 0.000 2.201 377 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 377 E C 2.145 178.592 176.600 -0.256 0.000 0.957 377 E CA 0.374 56.686 56.400 -0.147 0.000 0.858 377 E CB -0.443 29.172 29.700 -0.141 0.000 0.816 377 E HN 0.477 nan 8.360 nan 0.000 0.475 378 L N 0.198 121.177 121.223 -0.408 0.000 2.189 378 L HA -0.110 4.228 4.340 -0.002 0.000 0.214 378 L C 0.167 176.351 176.870 -1.144 0.000 1.097 378 L CA 1.148 55.487 54.840 -0.836 0.000 0.764 378 L CB -0.159 41.191 42.059 -1.182 0.000 0.900 378 L HN 0.150 nan 8.230 nan 0.000 0.436 379 F N -1.738 118.086 119.950 -0.209 0.000 2.810 379 F HA 0.314 4.840 4.527 -0.002 0.000 0.373 379 F C -1.797 173.877 175.800 -0.210 0.000 1.174 379 F CA -1.969 55.852 58.000 -0.298 0.000 1.141 379 F CB 0.427 39.090 39.000 -0.561 0.000 1.420 379 F HN -0.246 nan 8.300 nan 0.000 0.518 380 P HA -0.124 nan 4.420 nan 0.000 0.231 380 P C 0.920 178.111 177.300 -0.182 0.000 1.168 380 P CA 0.897 63.932 63.100 -0.108 0.000 0.779 380 P CB 0.409 32.039 31.700 -0.117 0.000 0.844 381 Q N -0.921 118.839 119.800 -0.066 0.000 2.451 381 Q HA -0.072 4.266 4.340 -0.002 0.000 0.206 381 Q C 1.347 177.582 176.000 0.392 0.000 0.947 381 Q CA 0.790 56.628 55.803 0.057 0.000 0.937 381 Q CB -0.940 27.866 28.738 0.113 0.000 1.025 381 Q HN 0.418 nan 8.270 nan 0.000 0.511 382 Y N 0.266 120.674 120.300 0.180 0.000 2.510 382 Y HA 0.026 4.574 4.550 -0.002 0.000 0.273 382 Y C -0.165 175.931 175.900 0.327 0.000 1.119 382 Y CA -0.206 58.045 58.100 0.252 0.000 1.286 382 Y CB 0.192 38.756 38.460 0.172 0.000 1.061 382 Y HN 0.295 nan 8.280 nan 0.000 0.542 383 H N -0.153 119.073 119.070 0.260 0.000 2.692 383 H HA -0.161 4.393 4.556 -0.002 0.000 0.316 383 H C -0.307 175.121 175.328 0.167 0.000 1.176 383 H CA 0.122 56.270 56.048 0.166 0.000 1.142 383 H CB -2.221 27.613 29.762 0.121 0.000 1.475 383 H HN 0.245 nan 8.280 nan 0.000 0.423 384 L N -0.007 121.383 121.223 0.277 0.000 2.475 384 L HA 0.262 4.600 4.340 -0.002 0.000 0.250 384 L C 1.099 178.098 176.870 0.215 0.000 1.224 384 L CA 0.175 55.183 54.840 0.279 0.000 0.821 384 L CB 0.536 42.810 42.059 0.359 0.000 1.141 384 L HN 0.456 nan 8.230 nan 0.000 0.494 385 E N -0.143 120.196 120.200 0.231 0.000 2.621 385 E HA 0.290 4.638 4.350 -0.002 0.000 0.263 385 E C 0.405 177.140 176.600 0.226 0.000 1.033 385 E CA -0.107 56.396 56.400 0.171 0.000 0.778 385 E CB 1.333 31.102 29.700 0.116 0.000 1.426 385 E HN 0.701 nan 8.360 nan 0.000 0.394 386 A N 3.590 126.541 122.820 0.217 0.000 1.941 386 A HA -0.362 3.957 4.320 -0.002 0.000 0.233 386 A C 2.005 179.760 177.584 0.286 0.000 1.649 386 A CA 2.691 54.875 52.037 0.244 0.000 0.726 386 A CB -1.595 17.477 19.000 0.119 0.000 0.843 386 A HN 0.822 nan 8.150 nan 0.000 0.511 387 G N -1.291 107.614 108.800 0.175 0.000 2.550 387 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.222 387 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.222 387 G C 1.691 176.661 174.900 0.118 0.000 1.113 387 G CA 2.590 47.769 45.100 0.131 0.000 0.748 387 G HN 1.068 nan 8.290 nan 0.000 0.585 388 T N -1.214 113.400 114.554 0.101 0.000 2.777 388 T HA -0.053 4.295 4.350 -0.002 0.000 0.266 388 T C 2.094 176.789 174.700 -0.008 0.000 1.040 388 T CA 1.210 63.295 62.100 -0.026 0.000 1.141 388 T CB -0.494 68.286 68.868 -0.147 0.000 0.868 388 T HN 0.196 nan 8.240 nan 0.000 0.444 389 F N 2.315 122.370 119.950 0.176 0.000 2.293 389 F HA 0.294 4.819 4.527 -0.002 0.000 0.300 389 F C 2.945 178.814 175.800 0.115 0.000 1.086 389 F CA 0.396 58.498 58.000 0.170 0.000 1.375 389 F CB -0.892 38.190 39.000 0.137 0.000 1.045 389 F HN 0.263 nan 8.300 nan 0.000 0.516 390 A N 0.457 123.435 122.820 0.265 0.000 1.908 390 A HA -0.159 4.159 4.320 -0.002 0.000 0.218 390 A C 2.274 179.915 177.584 0.094 0.000 1.181 390 A CA 1.593 53.732 52.037 0.170 0.000 0.627 390 A CB -0.930 18.158 19.000 0.146 0.000 0.818 390 A HN 0.407 nan 8.150 nan 0.000 0.445 391 I N -0.707 119.898 120.570 0.060 0.000 2.617 391 I HA -0.145 4.023 4.170 -0.002 0.000 0.256 391 I C 2.666 178.759 176.117 -0.040 0.000 1.167 391 I CA 0.876 62.175 61.300 -0.003 0.000 1.469 391 I CB -0.243 37.741 38.000 -0.027 0.000 1.098 391 I HN 0.370 nan 8.210 nan 0.000 0.436 392 A N 0.301 123.118 122.820 -0.005 0.000 2.168 392 A HA 0.061 4.379 4.320 -0.002 0.000 0.215 392 A C 2.106 179.630 177.584 -0.099 0.000 1.152 392 A CA 1.417 53.438 52.037 -0.027 0.000 0.716 392 A CB -0.609 18.488 19.000 0.162 0.000 0.794 392 A HN 0.452 nan 8.150 nan 0.000 0.465 393 G N -1.881 106.857 108.800 -0.102 0.000 2.848 393 G HA2 0.114 4.072 3.960 -0.002 0.000 0.213 393 G HA3 0.114 4.072 3.960 -0.002 0.000 0.213 393 G C 1.279 176.005 174.900 -0.290 0.000 1.101 393 G CA 0.539 45.444 45.100 -0.326 0.000 0.778 393 G HN 0.349 nan 8.290 nan 0.000 0.536 394 M N 1.320 120.849 119.600 -0.118 0.000 2.337 394 M HA 0.004 4.483 4.480 -0.002 0.000 0.261 394 M C 1.820 178.042 176.300 -0.130 0.000 1.067 394 M CA 1.662 56.918 55.300 -0.074 0.000 1.074 394 M CB 0.045 32.628 32.600 -0.027 0.000 1.395 394 M HN 0.201 nan 8.290 nan 0.000 0.431 395 G N -1.781 106.904 108.800 -0.191 0.000 3.441 395 G HA2 0.405 4.364 3.960 -0.002 0.000 0.263 395 G HA3 0.405 4.364 3.960 -0.002 0.000 0.263 395 G C 1.003 175.764 174.900 -0.233 0.000 1.014 395 G CA 0.395 45.384 45.100 -0.186 0.000 0.833 395 G HN 0.495 nan 8.290 nan 0.000 0.514 396 A N 0.187 122.759 122.820 -0.412 0.000 2.067 396 A HA 0.279 4.598 4.320 -0.002 0.000 0.217 396 A C 1.844 179.218 177.584 -0.351 0.000 1.156 396 A CA 0.554 52.231 52.037 -0.599 0.000 0.683 396 A CB -0.091 18.082 19.000 -1.378 0.000 0.808 396 A HN 0.350 nan 8.150 nan 0.000 0.455 397 L N -0.386 120.746 121.223 -0.151 0.000 2.592 397 L HA 0.258 4.597 4.340 -0.002 0.000 0.227 397 L C 1.146 178.058 176.870 0.070 0.000 1.127 397 L CA 0.674 55.594 54.840 0.133 0.000 0.884 397 L CB -0.137 42.055 42.059 0.223 0.000 1.065 397 L HN 0.401 nan 8.230 nan 0.000 0.457 398 L N -1.018 120.207 121.223 0.003 0.000 2.607 398 L HA 0.140 4.479 4.340 -0.002 0.000 0.228 398 L C 2.020 178.921 176.870 0.052 0.000 1.123 398 L CA 0.388 55.268 54.840 0.066 0.000 0.890 398 L CB -0.059 42.024 42.059 0.039 0.000 1.103 398 L HN 0.170 nan 8.230 nan 0.000 0.468 399 A N -0.334 122.492 122.820 0.009 0.000 2.013 399 A HA 0.352 4.671 4.320 -0.002 0.000 0.204 399 A C 2.289 179.893 177.584 0.034 0.000 1.262 399 A CA 0.870 52.907 52.037 -0.001 0.000 0.800 399 A CB -0.029 18.936 19.000 -0.060 0.000 0.909 399 A HN 0.221 nan 8.150 nan 0.000 0.472 400 A N -0.546 122.319 122.820 0.075 0.000 1.935 400 A HA 0.197 4.516 4.320 -0.002 0.000 0.214 400 A C 2.217 179.872 177.584 0.118 0.000 1.178 400 A CA 1.700 53.802 52.037 0.109 0.000 0.640 400 A CB -0.427 18.688 19.000 0.192 0.000 0.825 400 A HN 0.377 nan 8.150 nan 0.000 0.447 401 S N -0.614 115.176 115.700 0.150 0.000 2.294 401 S HA 0.069 4.537 4.470 -0.002 0.000 0.182 401 S C 1.692 176.396 174.600 0.172 0.000 1.053 401 S CA 0.608 58.921 58.200 0.188 0.000 1.161 401 S CB -0.589 62.771 63.200 0.267 0.000 0.890 401 S HN 0.496 nan 8.310 nan 0.000 0.448 402 I N 1.745 122.428 120.570 0.189 0.000 3.102 402 I HA -0.090 4.079 4.170 -0.002 0.000 0.278 402 I C -0.257 175.904 176.117 0.072 0.000 1.316 402 I CA 0.708 62.091 61.300 0.139 0.000 1.425 402 I CB -0.331 37.663 38.000 -0.010 0.000 1.073 402 I HN 0.291 nan 8.210 nan 0.000 0.503 403 R N 0.802 121.344 120.500 0.070 0.000 3.038 403 R HA -0.203 4.136 4.340 -0.002 0.000 0.242 403 R C 0.032 176.340 176.300 0.013 0.000 0.866 403 R CA 0.436 56.558 56.100 0.037 0.000 0.601 403 R CB -1.893 28.429 30.300 0.036 0.000 1.107 403 R HN 0.492 nan 8.270 nan 0.000 0.492 404 A N 0.201 123.034 122.820 0.022 0.000 3.253 404 A HA 0.401 4.720 4.320 -0.002 0.000 0.290 404 A C -1.728 175.865 177.584 0.014 0.000 0.950 404 A CA -1.261 50.790 52.037 0.024 0.000 0.986 404 A CB 0.671 19.727 19.000 0.094 0.000 1.104 404 A HN 0.087 nan 8.150 nan 0.000 0.481 405 P HA -0.268 nan 4.420 nan 0.000 0.210 405 P C 1.791 179.074 177.300 -0.029 0.000 1.151 405 P CA 1.200 64.280 63.100 -0.032 0.000 0.949 405 P CB 0.163 31.839 31.700 -0.040 0.000 0.786 406 L N -0.973 120.236 121.223 -0.025 0.000 2.030 406 L HA -0.253 4.085 4.340 -0.002 0.000 0.222 406 L C 2.173 179.036 176.870 -0.013 0.000 1.082 406 L CA 2.455 57.283 54.840 -0.021 0.000 0.785 406 L CB -1.773 40.274 42.059 -0.020 0.000 0.895 406 L HN 0.026 nan 8.230 nan 0.000 0.439 407 T N -0.826 113.737 114.554 0.016 0.000 2.821 407 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 407 T C 1.647 176.333 174.700 -0.023 0.000 1.046 407 T CA 1.105 63.223 62.100 0.031 0.000 1.139 407 T CB -0.747 68.226 68.868 0.176 0.000 0.871 407 T HN 0.629 nan 8.240 nan 0.000 0.454 408 G N 1.847 110.637 108.800 -0.017 0.000 2.421 408 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.216 408 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.216 408 G C 1.450 176.298 174.900 -0.087 0.000 1.171 408 G CA 0.409 45.474 45.100 -0.057 0.000 0.775 408 G HN 0.358 nan 8.290 nan 0.000 0.543 409 I N 1.224 121.751 120.570 -0.073 0.000 2.142 409 I HA -0.105 4.064 4.170 -0.002 0.000 0.240 409 I C 2.872 178.951 176.117 -0.062 0.000 1.078 409 I CA 0.968 62.222 61.300 -0.075 0.000 1.343 409 I CB -1.121 36.840 38.000 -0.065 0.000 1.046 409 I HN 0.164 nan 8.210 nan 0.000 0.405 410 I N 0.352 120.891 120.570 -0.051 0.000 2.335 410 I HA -0.314 3.854 4.170 -0.002 0.000 0.251 410 I C 2.571 178.643 176.117 -0.074 0.000 1.129 410 I CA 1.095 62.367 61.300 -0.047 0.000 1.402 410 I CB -0.304 37.670 38.000 -0.043 0.000 1.069 410 I HN 0.223 nan 8.210 nan 0.000 0.424 411 L N 0.298 121.453 121.223 -0.112 0.000 2.027 411 L HA -0.127 4.211 4.340 -0.002 0.000 0.206 411 L C 2.399 179.204 176.870 -0.108 0.000 1.074 411 L CA 1.648 56.390 54.840 -0.163 0.000 0.745 411 L CB -0.437 41.450 42.059 -0.286 0.000 0.898 411 L HN -0.071 nan 8.230 nan 0.000 0.433 412 V N -0.072 119.784 119.914 -0.096 0.000 2.214 412 V HA -0.378 3.741 4.120 -0.002 0.000 0.247 412 V C 2.526 178.593 176.094 -0.045 0.000 1.051 412 V CA 2.329 64.589 62.300 -0.067 0.000 1.003 412 V CB -0.813 30.962 31.823 -0.079 0.000 0.635 412 V HN 0.560 nan 8.190 nan 0.000 0.447 413 L N -0.182 121.018 121.223 -0.039 0.000 1.991 413 L HA -0.296 4.042 4.340 -0.002 0.000 0.221 413 L C 2.798 179.664 176.870 -0.007 0.000 1.079 413 L CA 2.118 56.953 54.840 -0.008 0.000 0.778 413 L CB -0.597 41.477 42.059 0.024 0.000 0.893 413 L HN 0.402 nan 8.230 nan 0.000 0.437 414 E N -0.143 120.044 120.200 -0.022 0.000 2.197 414 E HA -0.294 4.055 4.350 -0.002 0.000 0.205 414 E C 1.794 178.388 176.600 -0.011 0.000 1.029 414 E CA 2.458 58.844 56.400 -0.024 0.000 0.828 414 E CB -0.260 29.412 29.700 -0.047 0.000 0.737 414 E HN 0.772 nan 8.360 nan 0.000 0.464 415 M N -2.784 116.810 119.600 -0.012 0.000 2.300 415 M HA 0.203 4.681 4.480 -0.002 0.000 0.313 415 M C 1.435 177.722 176.300 -0.022 0.000 0.988 415 M CA 0.527 55.820 55.300 -0.011 0.000 1.012 415 M CB 0.664 33.262 32.600 -0.004 0.000 1.586 415 M HN -0.098 nan 8.290 nan 0.000 0.562 416 T N -4.283 110.259 114.554 -0.019 0.000 3.010 416 T HA 0.086 4.434 4.350 -0.002 0.000 0.257 416 T C 0.629 175.323 174.700 -0.010 0.000 1.020 416 T CA 0.263 62.351 62.100 -0.020 0.000 0.938 416 T CB -0.127 68.726 68.868 -0.024 0.000 1.049 416 T HN 0.382 nan 8.240 nan 0.000 0.522 417 D N 2.084 122.484 120.400 -0.000 0.000 2.755 417 D HA -0.176 4.463 4.640 -0.002 0.000 0.227 417 D C -0.596 175.715 176.300 0.019 0.000 1.211 417 D CA 0.454 54.463 54.000 0.015 0.000 0.663 417 D CB -1.739 39.066 40.800 0.010 0.000 0.983 417 D HN 0.581 nan 8.370 nan 0.000 0.407 418 N N 0.855 119.562 118.700 0.012 0.000 2.679 418 N HA -0.014 4.725 4.740 -0.002 0.000 0.302 418 N C 0.492 175.984 175.510 -0.031 0.000 1.941 418 N CA -0.424 52.619 53.050 -0.012 0.000 0.875 418 N CB 0.105 38.566 38.487 -0.044 0.000 1.278 418 N HN 0.273 nan 8.380 nan 0.000 0.490 419 Y N 2.066 122.329 120.300 -0.061 0.000 2.538 419 Y HA -0.254 4.295 4.550 -0.002 0.000 0.287 419 Y C 1.878 177.730 175.900 -0.080 0.000 1.157 419 Y CA 1.866 59.925 58.100 -0.068 0.000 1.338 419 Y CB 0.283 38.711 38.460 -0.054 0.000 0.970 419 Y HN 0.335 nan 8.280 nan 0.000 0.564 420 Q N -0.639 119.029 119.800 -0.221 0.000 2.435 420 Q HA 0.004 4.342 4.340 -0.002 0.000 0.207 420 Q C 1.534 177.344 176.000 -0.317 0.000 0.956 420 Q CA 1.325 56.976 55.803 -0.253 0.000 0.917 420 Q CB -0.479 28.187 28.738 -0.120 0.000 0.997 420 Q HN 0.525 nan 8.270 nan 0.000 0.497 421 L N -0.540 120.488 121.223 -0.324 0.000 2.477 421 L HA 0.103 4.441 4.340 -0.002 0.000 0.220 421 L C 1.663 178.289 176.870 -0.406 0.000 1.106 421 L CA -0.177 54.455 54.840 -0.346 0.000 0.851 421 L CB -0.132 41.768 42.059 -0.265 0.000 0.994 421 L HN 0.199 nan 8.230 nan 0.000 0.462 422 I N 0.412 120.699 120.570 -0.473 0.000 2.191 422 I HA -0.373 3.795 4.170 -0.002 0.000 0.248 422 I C 2.204 178.113 176.117 -0.347 0.000 1.061 422 I CA 1.744 62.773 61.300 -0.450 0.000 1.329 422 I CB -0.069 37.478 38.000 -0.756 0.000 1.024 422 I HN 0.158 nan 8.210 nan 0.000 0.423 423 L N 0.417 121.423 121.223 -0.361 0.000 2.023 423 L HA -0.010 4.328 4.340 -0.002 0.000 0.205 423 L C -0.480 176.182 176.870 -0.346 0.000 1.073 423 L CA 1.967 56.634 54.840 -0.289 0.000 0.745 423 L CB -1.680 40.230 42.059 -0.249 0.000 0.900 423 L HN 0.117 nan 8.230 nan 0.000 0.435 424 P HA -0.132 nan 4.420 nan 0.000 0.218 424 P C 1.972 178.980 177.300 -0.487 0.000 1.149 424 P CA 1.432 64.011 63.100 -0.867 0.000 0.817 424 P CB -0.055 30.566 31.700 -1.799 0.000 0.785 425 M N -1.773 117.605 119.600 -0.369 0.000 2.086 425 M HA -0.143 4.335 4.480 -0.002 0.000 0.261 425 M C 2.090 178.287 176.300 -0.171 0.000 1.067 425 M CA 1.890 57.052 55.300 -0.230 0.000 1.116 425 M CB -0.944 31.532 32.600 -0.206 0.000 1.348 425 M HN -0.022 nan 8.290 nan 0.000 0.407 426 I N 0.349 120.821 120.570 -0.164 0.000 2.193 426 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 426 I C 2.254 178.315 176.117 -0.094 0.000 1.084 426 I CA 1.091 62.321 61.300 -0.116 0.000 1.365 426 I CB -0.304 37.636 38.000 -0.099 0.000 1.064 426 I HN 0.196 nan 8.210 nan 0.000 0.410 427 I N 0.570 121.084 120.570 -0.093 0.000 2.623 427 I HA -0.296 3.872 4.170 -0.002 0.000 0.261 427 I C 2.208 178.318 176.117 -0.013 0.000 1.204 427 I CA 1.297 62.573 61.300 -0.040 0.000 1.444 427 I CB -0.646 37.343 38.000 -0.018 0.000 1.094 427 I HN 0.323 nan 8.210 nan 0.000 0.451 428 T N -0.075 114.459 114.554 -0.033 0.000 2.925 428 T HA 0.040 4.388 4.350 -0.002 0.000 0.245 428 T C 1.920 176.565 174.700 -0.091 0.000 1.025 428 T CA 1.030 63.108 62.100 -0.037 0.000 1.149 428 T CB -0.363 68.489 68.868 -0.027 0.000 0.866 428 T HN 0.489 nan 8.240 nan 0.000 0.437 429 G N 0.911 109.642 108.800 -0.116 0.000 2.498 429 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.219 429 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.219 429 G C 1.432 176.281 174.900 -0.084 0.000 1.119 429 G CA 0.551 45.580 45.100 -0.120 0.000 0.766 429 G HN 0.341 nan 8.290 nan 0.000 0.552 430 L N 0.378 121.559 121.223 -0.071 0.000 2.200 430 L HA 0.368 4.707 4.340 -0.002 0.000 0.200 430 L C 2.834 179.662 176.870 -0.070 0.000 1.072 430 L CA 1.549 56.350 54.840 -0.065 0.000 0.787 430 L CB -0.662 41.364 42.059 -0.055 0.000 0.957 430 L HN 0.112 nan 8.230 nan 0.000 0.459 431 G N -0.628 108.141 108.800 -0.050 0.000 2.499 431 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.221 431 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.221 431 G C 1.449 176.325 174.900 -0.041 0.000 1.109 431 G CA 0.950 46.026 45.100 -0.040 0.000 0.749 431 G HN 0.573 nan 8.290 nan 0.000 0.568 432 A N 1.061 123.859 122.820 -0.037 0.000 1.819 432 A HA -0.014 4.304 4.320 -0.002 0.000 0.215 432 A C 2.688 180.256 177.584 -0.027 0.000 1.226 432 A CA 2.887 54.922 52.037 -0.004 0.000 0.608 432 A CB -1.374 17.613 19.000 -0.021 0.000 0.877 432 A HN 0.590 nan 8.150 nan 0.000 0.452 433 T N -1.738 112.787 114.554 -0.048 0.000 2.946 433 T HA -0.066 4.283 4.350 -0.002 0.000 0.271 433 T C 1.570 176.183 174.700 -0.144 0.000 1.104 433 T CA 1.285 63.347 62.100 -0.063 0.000 1.114 433 T CB -0.279 68.556 68.868 -0.054 0.000 0.867 433 T HN 0.157 nan 8.240 nan 0.000 0.513 434 L N -0.370 120.728 121.223 -0.208 0.000 2.395 434 L HA 0.213 4.552 4.340 -0.002 0.000 0.218 434 L C 1.956 178.493 176.870 -0.556 0.000 1.130 434 L CA 0.920 55.494 54.840 -0.442 0.000 0.826 434 L CB -0.453 41.388 42.059 -0.365 0.000 0.941 434 L HN 0.362 nan 8.230 nan 0.000 0.451 435 L N -1.327 119.763 121.223 -0.222 0.000 2.638 435 L HA 0.182 4.520 4.340 -0.002 0.000 0.232 435 L C 2.223 179.098 176.870 0.008 0.000 1.099 435 L CA 0.667 55.463 54.840 -0.073 0.000 0.883 435 L CB -0.445 41.623 42.059 0.014 0.000 1.136 435 L HN 0.079 nan 8.230 nan 0.000 0.492 436 A N -1.154 121.659 122.820 -0.013 0.000 2.178 436 A HA -0.073 4.245 4.320 -0.002 0.000 0.211 436 A C 2.068 179.675 177.584 0.039 0.000 1.157 436 A CA 0.544 52.599 52.037 0.029 0.000 0.780 436 A CB 0.047 19.068 19.000 0.035 0.000 0.828 436 A HN 0.424 nan 8.150 nan 0.000 0.476 437 Q N -1.149 118.658 119.800 0.012 0.000 2.263 437 Q HA 0.018 4.356 4.340 -0.002 0.000 0.196 437 Q C 1.059 177.202 176.000 0.238 0.000 0.965 437 Q CA 0.498 56.350 55.803 0.083 0.000 0.851 437 Q CB -0.117 28.635 28.738 0.024 0.000 0.948 437 Q HN 0.489 nan 8.270 nan 0.000 0.516 438 F N 1.715 121.687 119.950 0.038 0.000 2.481 438 F HA -0.069 4.457 4.527 -0.002 0.000 0.297 438 F C 1.036 176.857 175.800 0.035 0.000 1.095 438 F CA 1.304 59.326 58.000 0.036 0.000 1.465 438 F CB -0.713 38.309 39.000 0.038 0.000 1.098 438 F HN 0.094 nan 8.300 nan 0.000 0.585 439 T N -2.502 112.179 114.554 0.213 0.000 3.135 439 T HA 0.563 4.912 4.350 -0.002 0.000 0.357 439 T C 0.714 175.468 174.700 0.089 0.000 1.112 439 T CA -0.139 62.039 62.100 0.130 0.000 1.290 439 T CB 0.658 69.593 68.868 0.111 0.000 1.018 439 T HN 0.432 nan 8.240 nan 0.000 0.527 440 G N 2.958 111.808 108.800 0.083 0.000 2.690 440 G HA2 0.118 4.077 3.960 -0.002 0.000 0.334 440 G HA3 0.118 4.077 3.960 -0.002 0.000 0.334 440 G C 0.928 175.863 174.900 0.058 0.000 1.250 440 G CA 0.832 45.968 45.100 0.061 0.000 0.994 440 G HN 2.499 nan 8.290 nan 0.000 0.549 441 G N -1.111 107.712 108.800 0.039 0.000 3.226 441 G HA2 0.192 4.151 3.960 -0.002 0.000 0.668 441 G HA3 0.192 4.151 3.960 -0.002 0.000 0.668 441 G C -0.256 174.675 174.900 0.053 0.000 1.647 441 G CA 1.346 46.469 45.100 0.038 0.000 1.202 441 G HN 1.373 nan 8.290 nan 0.000 0.598 442 K N 1.531 121.967 120.400 0.059 0.000 2.579 442 K HA 0.385 4.704 4.320 -0.002 0.000 0.284 442 K C -2.854 173.800 176.600 0.090 0.000 0.990 442 K CA -1.914 54.417 56.287 0.073 0.000 0.880 442 K CB 2.420 34.962 32.500 0.071 0.000 1.488 442 K HN 0.210 nan 8.250 nan 0.000 0.425 443 P HA -0.111 nan 4.420 nan 0.000 0.221 443 P C 0.916 178.316 177.300 0.167 0.000 1.287 443 P CA 0.249 63.420 63.100 0.118 0.000 1.317 443 P CB -0.107 31.653 31.700 0.100 0.000 1.721 444 L N 1.492 122.827 121.223 0.188 0.000 2.232 444 L HA -0.268 4.070 4.340 -0.002 0.000 0.219 444 L C 0.986 178.018 176.870 0.270 0.000 1.086 444 L CA 2.336 57.310 54.840 0.224 0.000 0.789 444 L CB -0.742 41.481 42.059 0.272 0.000 0.890 444 L HN 0.280 nan 8.230 nan 0.000 0.441 445 Y N -0.885 119.470 120.300 0.092 0.000 2.544 445 Y HA -0.020 4.529 4.550 -0.002 0.000 0.286 445 Y C 2.666 178.602 175.900 0.060 0.000 1.141 445 Y CA 0.919 59.069 58.100 0.084 0.000 1.299 445 Y CB 0.035 38.536 38.460 0.068 0.000 1.030 445 Y HN 0.175 nan 8.280 nan 0.000 0.543 446 S N -0.732 115.078 115.700 0.182 0.000 2.384 446 S HA 0.044 4.513 4.470 -0.002 0.000 0.217 446 S C 2.269 176.923 174.600 0.089 0.000 1.041 446 S CA 0.608 58.881 58.200 0.122 0.000 0.948 446 S CB -0.522 62.755 63.200 0.129 0.000 0.872 446 S HN 0.369 nan 8.310 nan 0.000 0.512 447 A N 1.226 124.100 122.820 0.090 0.000 2.204 447 A HA -0.114 4.204 4.320 -0.002 0.000 0.220 447 A C 1.835 179.443 177.584 0.040 0.000 1.165 447 A CA 1.153 53.227 52.037 0.062 0.000 0.671 447 A CB -0.800 18.239 19.000 0.064 0.000 0.792 447 A HN 0.518 nan 8.150 nan 0.000 0.473 448 I N -1.795 118.796 120.570 0.036 0.000 2.429 448 I HA -0.099 4.069 4.170 -0.002 0.000 0.247 448 I C 2.189 178.305 176.117 -0.001 0.000 1.099 448 I CA 0.712 62.014 61.300 0.003 0.000 1.422 448 I CB -0.128 37.857 38.000 -0.025 0.000 1.112 448 I HN 0.385 nan 8.210 nan 0.000 0.430 449 L N 1.195 122.426 121.223 0.012 0.000 2.362 449 L HA -0.061 4.278 4.340 -0.002 0.000 0.219 449 L C 2.340 179.221 176.870 0.018 0.000 1.134 449 L CA 1.581 56.430 54.840 0.014 0.000 0.807 449 L CB -0.639 41.438 42.059 0.029 0.000 0.927 449 L HN 0.156 nan 8.230 nan 0.000 0.447 450 A N -0.159 122.675 122.820 0.024 0.000 1.841 450 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 450 A C 2.329 179.916 177.584 0.006 0.000 1.195 450 A CA 1.428 53.476 52.037 0.019 0.000 0.611 450 A CB -0.450 18.565 19.000 0.024 0.000 0.835 450 A HN 0.439 nan 8.150 nan 0.000 0.443 451 R N -0.549 119.952 120.500 0.002 0.000 2.096 451 R HA -0.076 4.262 4.340 -0.002 0.000 0.235 451 R C 1.692 177.984 176.300 -0.014 0.000 1.127 451 R CA 1.738 57.832 56.100 -0.009 0.000 0.968 451 R CB -1.142 29.149 30.300 -0.015 0.000 0.861 451 R HN 0.480 nan 8.270 nan 0.000 0.440 452 T N 1.050 115.596 114.554 -0.014 0.000 3.113 452 T HA 0.041 4.389 4.350 -0.002 0.000 0.256 452 T C 1.448 176.144 174.700 -0.007 0.000 1.131 452 T CA 0.394 62.485 62.100 -0.016 0.000 1.074 452 T CB 0.098 68.953 68.868 -0.022 0.000 0.944 452 T HN -0.011 nan 8.240 nan 0.000 0.516 453 L N 0.265 121.487 121.223 -0.002 0.000 2.537 453 L HA 0.546 4.884 4.340 -0.002 0.000 0.224 453 L C 2.165 179.035 176.870 0.000 0.000 1.065 453 L CA 0.491 55.333 54.840 0.002 0.000 0.860 453 L CB -0.270 41.794 42.059 0.008 0.000 1.086 453 L HN 0.142 nan 8.230 nan 0.000 0.482 454 A N -1.416 121.402 122.820 -0.002 0.000 2.251 454 A HA 0.012 4.331 4.320 -0.002 0.000 0.209 454 A C 2.134 179.716 177.584 -0.005 0.000 1.187 454 A CA 0.637 52.672 52.037 -0.004 0.000 0.823 454 A CB -0.221 18.776 19.000 -0.005 0.000 0.846 454 A HN 0.312 nan 8.150 nan 0.000 0.486 455 K N -0.452 119.945 120.400 -0.006 0.000 2.287 455 K HA -0.005 4.314 4.320 -0.002 0.000 0.199 455 K C 2.073 178.672 176.600 -0.001 0.000 1.061 455 K CA 0.764 57.047 56.287 -0.007 0.000 0.976 455 K CB -0.089 32.403 32.500 -0.014 0.000 0.898 455 K HN 0.536 nan 8.250 nan 0.000 0.492 456 Q N 1.860 121.659 119.800 -0.000 0.000 1.985 456 Q HA -0.204 4.134 4.340 -0.002 0.000 0.207 456 Q C 0.065 176.067 176.000 0.005 0.000 0.996 456 Q CA 1.687 57.492 55.803 0.004 0.000 0.851 456 Q CB -0.329 28.412 28.738 0.005 0.000 0.921 456 Q HN 0.371 nan 8.270 nan 0.000 0.418 457 E N 0.254 120.456 120.200 0.004 0.000 2.392 457 E HA 0.369 4.717 4.350 -0.002 0.000 0.264 457 E C -0.315 176.287 176.600 0.003 0.000 1.024 457 E CA -0.037 56.365 56.400 0.004 0.000 0.903 457 E CB 0.832 30.534 29.700 0.003 0.000 0.963 457 E HN 0.572 nan 8.360 nan 0.000 0.432 458 A N 0.000 122.822 122.820 0.003 0.000 2.254 458 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 458 A CA 0.000 52.039 52.037 0.003 0.000 0.836 458 A CB 0.000 19.001 19.000 0.001 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486