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 1z41_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKLFTPITI KDXTLKNRIV XSPXCXYSSH EKDGKLTPFH XAHYISRAIG DATA SEQUENCE QVGLIIVEAS AVNPQGRITD QDLGIWSDEH IEGFAKLTEQ VKEQGSKIGI DATA SEQUENCE QLAHAGRKAE LEGDIFAPSA IAFDEQSATP VEXSAEKVKE TVQEFKQAAA DATA SEQUENCE RAKEAGFDVI EIHAAHGYLI HEFLSPLSNH RTDEYGGSPE NRYRFLREII DATA SEQUENCE DEVKQVWDGP LFVRVSASDY TDKGLDIADH IGFAKWXKEQ GVDLIDCSSG DATA SEQUENCE ALVHADINVF PGYQVSFAEK IREQADXATG AVGXITDGSX AEEILQNGRA DATA SEQUENCE DLIFIGRELL RDPFFARTAA KQLNTEIPAP VQYERGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.077 0.000 1.274 2 A CA 0.000 52.074 52.037 0.061 0.000 0.836 2 A CB 0.000 19.044 19.000 0.074 0.000 0.831 3 R N 0.623 121.196 120.500 0.121 0.000 2.349 3 R HA 0.376 4.726 4.340 0.017 0.000 0.299 3 R C 0.699 177.060 176.300 0.100 0.000 1.027 3 R CA -0.321 55.856 56.100 0.128 0.000 0.958 3 R CB 1.127 31.560 30.300 0.221 0.000 1.047 3 R HN 0.827 nan 8.270 nan 0.000 0.468 4 K N 1.748 122.176 120.400 0.045 0.000 2.103 4 K HA -0.161 4.169 4.320 0.017 0.000 0.207 4 K C 1.700 178.277 176.600 -0.038 0.000 1.048 4 K CA 1.081 57.378 56.287 0.016 0.000 0.930 4 K CB 0.013 32.518 32.500 0.008 0.000 0.716 4 K HN 0.282 nan 8.250 nan 0.000 0.444 5 L N 0.258 121.408 121.223 -0.122 0.000 2.187 5 L HA -0.100 4.250 4.340 0.017 0.000 0.213 5 L C 0.873 177.419 176.870 -0.540 0.000 1.100 5 L CA 1.722 56.346 54.840 -0.361 0.000 0.765 5 L CB -0.150 41.582 42.059 -0.544 0.000 0.904 5 L HN 0.147 nan 8.230 nan 0.000 0.437 6 F N -1.328 118.638 119.950 0.026 0.000 2.708 6 F HA 0.262 4.799 4.527 0.017 0.000 0.300 6 F C 0.604 176.419 175.800 0.024 0.000 1.118 6 F CA -0.491 57.523 58.000 0.024 0.000 1.307 6 F CB -0.033 38.975 39.000 0.014 0.000 0.986 6 F HN -0.220 nan 8.300 nan 0.000 0.522 7 T N 1.660 116.280 114.554 0.110 0.000 2.829 7 T HA 0.320 4.680 4.350 0.017 0.000 0.282 7 T C -2.435 172.302 174.700 0.062 0.000 0.990 7 T CA -1.661 60.489 62.100 0.084 0.000 1.028 7 T CB 1.652 70.555 68.868 0.058 0.000 0.951 7 T HN -0.226 nan 8.240 nan 0.000 0.460 8 P HA 0.377 nan 4.420 nan 0.000 0.270 8 P C -0.748 176.577 177.300 0.043 0.000 1.223 8 P CA -0.393 62.737 63.100 0.051 0.000 0.785 8 P CB 0.611 32.339 31.700 0.046 0.000 0.923 9 I N 0.076 120.673 120.570 0.045 0.000 2.722 9 I HA 0.356 4.536 4.170 0.017 0.000 0.295 9 I C -1.164 174.985 176.117 0.052 0.000 1.161 9 I CA -0.365 60.962 61.300 0.046 0.000 1.032 9 I CB 2.064 40.092 38.000 0.047 0.000 1.244 9 I HN 0.146 nan 8.210 nan 0.000 0.421 10 T N 7.784 122.367 114.554 0.048 0.000 2.797 10 T HA 0.601 4.962 4.350 0.017 0.000 0.279 10 T C -0.428 174.309 174.700 0.061 0.000 0.991 10 T CA -0.263 61.866 62.100 0.049 0.000 0.979 10 T CB 1.002 69.890 68.868 0.033 0.000 0.943 10 T HN 0.302 nan 8.240 nan 0.000 0.444 11 I N 4.411 125.028 120.570 0.079 0.000 2.439 11 I HA 0.351 4.531 4.170 0.017 0.000 0.283 11 I C -0.010 176.148 176.117 0.068 0.000 1.023 11 I CA -0.980 60.382 61.300 0.102 0.000 1.100 11 I CB 1.231 39.346 38.000 0.191 0.000 1.238 11 I HN 0.507 nan 8.210 nan 0.000 0.445 12 K N 3.536 123.960 120.400 0.040 0.000 1.909 12 K HA -0.214 4.116 4.320 0.017 0.000 0.242 12 K C -0.217 176.376 176.600 -0.012 0.000 1.617 12 K CA 1.460 57.746 56.287 -0.003 0.000 0.522 12 K CB -1.228 31.252 32.500 -0.033 0.000 0.770 12 K HN 0.929 nan 8.250 nan 0.000 0.792 16 L N 3.773 125.027 121.223 0.051 0.000 2.325 16 L HA 0.491 4.841 4.340 0.017 0.000 0.279 16 L C 1.798 178.699 176.870 0.051 0.000 1.054 16 L CA -0.828 54.043 54.840 0.052 0.000 0.804 16 L CB 1.348 43.445 42.059 0.062 0.000 1.200 16 L HN 0.767 nan 8.230 nan 0.000 0.436 17 K N 0.927 121.360 120.400 0.054 0.000 2.366 17 K HA -0.001 4.329 4.320 0.017 0.000 0.198 17 K C 0.056 176.714 176.600 0.097 0.000 1.044 17 K CA 0.622 56.950 56.287 0.067 0.000 0.973 17 K CB -0.015 32.523 32.500 0.063 0.000 0.767 17 K HN 0.774 nan 8.250 nan 0.000 0.475 18 N N -0.597 118.155 118.700 0.087 0.000 3.039 18 N HA 0.188 4.938 4.740 0.017 0.000 0.257 18 N C -0.723 174.792 175.510 0.008 0.000 1.497 18 N CA -1.190 51.901 53.050 0.069 0.000 0.861 18 N CB 0.829 39.404 38.487 0.147 0.000 1.479 18 N HN -0.092 nan 8.380 nan 0.000 0.547 19 R N -0.482 119.979 120.500 -0.065 0.000 2.507 19 R HA 0.441 4.791 4.340 0.017 0.000 0.298 19 R C -0.259 176.015 176.300 -0.044 0.000 0.999 19 R CA -0.261 55.813 56.100 -0.043 0.000 1.082 19 R CB -0.304 29.969 30.300 -0.044 0.000 1.246 19 R HN 0.494 nan 8.270 nan 0.000 0.553 20 I N 1.358 121.906 120.570 -0.037 0.000 2.342 20 I HA 0.178 4.358 4.170 0.017 0.000 0.291 20 I C 0.142 176.238 176.117 -0.035 0.000 1.010 20 I CA -0.524 60.784 61.300 0.014 0.000 1.308 20 I CB 1.377 39.445 38.000 0.114 0.000 1.400 20 I HN -0.231 nan 8.210 nan 0.000 0.488 29 S N -0.612 115.148 115.700 0.100 0.000 2.730 29 S HA 0.066 4.546 4.470 0.017 0.000 0.244 29 S C 0.618 175.390 174.600 0.286 0.000 1.022 29 S CA -0.092 58.130 58.200 0.037 0.000 1.014 29 S CB 0.656 63.651 63.200 -0.341 0.000 0.963 29 S HN 0.251 nan 8.310 nan 0.000 0.540 30 S N 3.408 119.290 115.700 0.303 0.000 3.483 30 S HA 0.060 4.540 4.470 0.017 0.000 0.274 30 S C 1.543 176.200 174.600 0.095 0.000 1.289 30 S CA -0.647 57.677 58.200 0.207 0.000 0.938 30 S CB -0.359 62.898 63.200 0.094 0.000 1.453 30 S HN 0.649 nan 8.310 nan 0.000 0.494 31 H N 2.179 121.305 119.070 0.093 0.000 2.457 31 H HA 0.018 4.585 4.556 0.018 0.000 0.297 31 H C 0.717 176.079 175.328 0.058 0.000 1.092 31 H CA 1.071 57.154 56.048 0.060 0.000 1.309 31 H CB -0.041 29.743 29.762 0.037 0.000 1.382 31 H HN 0.534 nan 8.280 nan 0.000 0.535 32 E N 1.371 121.302 120.200 -0.447 0.000 2.502 32 E HA -0.012 4.348 4.350 0.017 0.000 0.194 32 E C 0.345 176.910 176.600 -0.059 0.000 1.062 32 E CA 0.018 56.287 56.400 -0.218 0.000 0.867 32 E CB 0.074 29.607 29.700 -0.278 0.000 0.888 32 E HN 0.521 nan 8.360 nan 0.000 0.510 33 K N 0.996 121.389 120.400 -0.011 0.000 3.069 33 K HA -0.183 4.148 4.320 0.017 0.000 0.267 33 K C -0.120 176.558 176.600 0.130 0.000 1.082 33 K CA 1.127 57.454 56.287 0.067 0.000 0.782 33 K CB -1.183 31.354 32.500 0.061 0.000 1.230 33 K HN 0.190 nan 8.250 nan 0.000 0.488 34 D N -1.088 119.377 120.400 0.108 0.000 2.479 34 D HA 0.185 4.836 4.640 0.017 0.000 0.218 34 D C 1.062 177.471 176.300 0.181 0.000 1.177 34 D CA 0.432 54.545 54.000 0.189 0.000 0.830 34 D CB 0.349 41.188 40.800 0.066 0.000 1.014 34 D HN 0.295 nan 8.370 nan 0.000 0.503 35 G N 0.568 109.427 108.800 0.098 0.000 2.189 35 G HA2 -0.345 3.626 3.960 0.017 0.000 0.267 35 G HA3 -0.345 3.626 3.960 0.017 0.000 0.267 35 G C 0.253 174.951 174.900 -0.337 0.000 0.975 35 G CA 0.410 45.396 45.100 -0.191 0.000 0.644 35 G HN 0.457 nan 8.290 nan 0.000 0.537 36 K N -0.227 120.077 120.400 -0.161 0.000 2.126 36 K HA 0.598 4.928 4.320 0.017 0.000 0.257 36 K C 0.941 177.385 176.600 -0.260 0.000 1.007 36 K CA -0.686 55.477 56.287 -0.207 0.000 0.928 36 K CB 0.930 33.358 32.500 -0.120 0.000 1.013 36 K HN 0.188 nan 8.250 nan 0.000 0.473 37 L N 1.283 122.302 121.223 -0.340 0.000 2.452 37 L HA 0.139 4.489 4.340 0.017 0.000 0.267 37 L C 0.792 177.690 176.870 0.046 0.000 1.188 37 L CA 0.191 54.861 54.840 -0.283 0.000 0.821 37 L CB 0.755 42.642 42.059 -0.286 0.000 1.102 37 L HN 0.831 nan 8.230 nan 0.000 0.470 38 T N -2.093 112.686 114.554 0.375 0.000 2.887 38 T HA 0.434 4.794 4.350 0.017 0.000 0.292 38 T C -2.190 172.690 174.700 0.300 0.000 1.087 38 T CA -1.715 60.605 62.100 0.367 0.000 1.009 38 T CB 1.742 70.889 68.868 0.465 0.000 1.203 38 T HN 0.238 nan 8.240 nan 0.000 0.518 39 P HA 0.003 nan 4.420 nan 0.000 0.218 39 P C 1.192 178.569 177.300 0.128 0.000 1.148 39 P CA 0.610 63.793 63.100 0.139 0.000 0.822 39 P CB -0.125 31.637 31.700 0.103 0.000 0.784 40 F N -0.283 119.685 119.950 0.031 0.000 2.095 40 F HA -0.165 4.372 4.527 0.016 0.000 0.298 40 F C 1.578 177.371 175.800 -0.012 0.000 1.104 40 F CA 1.264 59.238 58.000 -0.043 0.000 1.232 40 F CB -0.804 38.097 39.000 -0.165 0.000 0.987 40 F HN -0.027 nan 8.300 nan 0.000 0.475 44 H N -0.425 118.356 119.070 -0.482 0.000 2.290 44 H HA -0.143 4.423 4.556 0.017 0.000 0.298 44 H C 1.710 176.857 175.328 -0.303 0.000 1.087 44 H CA 3.017 58.731 56.048 -0.557 0.000 1.291 44 H CB -0.331 28.829 29.762 -1.003 0.000 1.369 44 H HN 0.601 nan 8.280 nan 0.000 0.492 45 Y N -0.429 119.783 120.300 -0.147 0.000 2.206 45 Y HA -0.035 4.526 4.550 0.018 0.000 0.292 45 Y C 2.699 178.565 175.900 -0.058 0.000 1.123 45 Y CA 0.930 58.960 58.100 -0.118 0.000 1.142 45 Y CB -0.036 38.449 38.460 0.043 0.000 1.006 45 Y HN 0.166 nan 8.280 nan 0.000 0.518 46 I N -0.141 120.507 120.570 0.130 0.000 2.361 46 I HA -0.302 3.878 4.170 0.017 0.000 0.251 46 I C 2.448 178.614 176.117 0.081 0.000 1.133 46 I CA 1.522 62.873 61.300 0.085 0.000 1.413 46 I CB -0.446 37.591 38.000 0.060 0.000 1.073 46 I HN 0.253 nan 8.210 nan 0.000 0.424 47 S N 0.854 116.598 115.700 0.073 0.000 2.399 47 S HA -0.165 4.315 4.470 0.017 0.000 0.231 47 S C 2.042 176.801 174.600 0.265 0.000 1.022 47 S CA 0.765 59.067 58.200 0.170 0.000 0.983 47 S CB -0.306 62.965 63.200 0.119 0.000 0.803 47 S HN 0.300 nan 8.310 nan 0.000 0.480 48 R N 1.564 122.157 120.500 0.155 0.000 2.193 48 R HA 0.393 4.743 4.340 0.017 0.000 0.213 48 R C 2.435 178.833 176.300 0.164 0.000 1.055 48 R CA 0.965 57.185 56.100 0.201 0.000 0.995 48 R CB -0.945 29.425 30.300 0.116 0.000 0.893 48 R HN 0.585 nan 8.270 nan 0.000 0.459 49 A N 0.451 123.337 122.820 0.108 0.000 1.897 49 A HA -0.040 4.290 4.320 0.017 0.000 0.215 49 A C 2.043 179.629 177.584 0.002 0.000 1.181 49 A CA 0.938 53.007 52.037 0.053 0.000 0.620 49 A CB -0.391 18.629 19.000 0.032 0.000 0.821 49 A HN 0.191 nan 8.150 nan 0.000 0.443 50 I N 0.091 120.663 120.570 0.003 0.000 2.264 50 I HA -0.220 3.960 4.170 0.017 0.000 0.248 50 I C 2.429 178.410 176.117 -0.227 0.000 1.111 50 I CA 1.176 62.398 61.300 -0.130 0.000 1.382 50 I CB -0.403 37.574 38.000 -0.039 0.000 1.060 50 I HN 0.401 nan 8.210 nan 0.000 0.418 51 G N -0.474 108.308 108.800 -0.029 0.000 2.776 51 G HA2 -0.128 3.842 3.960 0.017 0.000 0.209 51 G HA3 -0.128 3.842 3.960 0.017 0.000 0.209 51 G C 0.722 175.726 174.900 0.173 0.000 1.145 51 G CA 0.083 45.170 45.100 -0.023 0.000 0.791 51 G HN 0.461 nan 8.290 nan 0.000 0.530 52 Q N -1.824 118.029 119.800 0.087 0.000 2.493 52 Q HA -0.151 4.199 4.340 0.017 0.000 0.260 52 Q C 0.375 176.475 176.000 0.166 0.000 0.873 52 Q CA 0.501 56.376 55.803 0.121 0.000 1.150 52 Q CB -2.578 26.272 28.738 0.186 0.000 1.393 52 Q HN 0.368 nan 8.270 nan 0.000 0.607 53 V N 0.614 120.624 119.914 0.161 0.000 2.585 53 V HA 0.199 4.330 4.120 0.017 0.000 0.296 53 V C 2.008 178.160 176.094 0.097 0.000 1.035 53 V CA 1.326 63.716 62.300 0.151 0.000 1.084 53 V CB 1.300 33.207 31.823 0.140 0.000 0.953 53 V HN 0.507 nan 8.190 nan 0.000 0.483 54 G N 4.593 113.444 108.800 0.084 0.000 2.422 54 G HA2 -0.064 3.906 3.960 0.017 0.000 0.218 54 G HA3 -0.064 3.906 3.960 0.017 0.000 0.218 54 G C 0.240 175.159 174.900 0.032 0.000 1.146 54 G CA 0.728 45.862 45.100 0.057 0.000 0.769 54 G HN 0.514 nan 8.290 nan 0.000 0.547 55 L N -0.168 121.060 121.223 0.008 0.000 2.470 55 L HA 0.619 4.969 4.340 0.017 0.000 0.268 55 L C -1.337 175.517 176.870 -0.027 0.000 0.964 55 L CA -0.895 53.938 54.840 -0.012 0.000 0.839 55 L CB 2.022 44.069 42.059 -0.020 0.000 1.276 55 L HN 0.000 nan 8.230 nan 0.000 0.403 56 I N 6.156 126.725 120.570 -0.002 0.000 2.330 56 I HA 0.402 4.582 4.170 0.017 0.000 0.289 56 I C -0.577 175.537 176.117 -0.005 0.000 1.001 56 I CA -0.523 60.791 61.300 0.022 0.000 1.193 56 I CB 1.392 39.428 38.000 0.061 0.000 1.345 56 I HN 0.405 nan 8.210 nan 0.000 0.461 57 I N 7.486 128.061 120.570 0.008 0.000 2.312 57 I HA 0.232 4.412 4.170 0.017 0.000 0.290 57 I C 0.344 176.460 176.117 -0.001 0.000 1.008 57 I CA -0.589 60.704 61.300 -0.011 0.000 1.226 57 I CB 1.274 39.302 38.000 0.047 0.000 1.371 57 I HN 0.144 nan 8.210 nan 0.000 0.468 58 V N 6.869 126.698 119.914 -0.140 0.000 2.740 58 V HA -0.023 4.107 4.120 0.017 0.000 0.303 58 V C 1.071 177.163 176.094 -0.005 0.000 1.054 58 V CA -0.520 61.659 62.300 -0.201 0.000 1.106 58 V CB 0.374 32.021 31.823 -0.293 0.000 0.957 58 V HN 0.874 nan 8.190 nan 0.000 0.486 59 E N 3.992 124.306 120.200 0.189 0.000 2.485 59 E HA 0.122 4.483 4.350 0.017 0.000 0.266 59 E C 0.309 176.942 176.600 0.055 0.000 1.090 59 E CA -0.117 56.380 56.400 0.161 0.000 0.987 59 E CB 0.441 30.270 29.700 0.215 0.000 0.974 59 E HN 0.832 nan 8.360 nan 0.000 0.455 60 A N 2.641 125.499 122.820 0.064 0.000 2.572 60 A HA 0.041 4.371 4.320 0.017 0.000 0.256 60 A C -0.299 177.286 177.584 0.002 0.000 1.041 60 A CA 0.396 52.470 52.037 0.061 0.000 0.790 60 A CB -0.288 18.787 19.000 0.125 0.000 0.947 60 A HN 0.468 nan 8.150 nan 0.000 0.518 61 S N 1.909 117.584 115.700 -0.042 0.000 2.530 61 S HA 0.578 5.059 4.470 0.017 0.000 0.322 61 S C 0.324 174.885 174.600 -0.066 0.000 1.085 61 S CA -0.033 58.131 58.200 -0.061 0.000 1.096 61 S CB 1.497 64.629 63.200 -0.113 0.000 0.988 61 S HN 1.284 nan 8.310 nan 0.000 0.466 62 A N 2.232 125.054 122.820 0.003 0.000 2.488 62 A HA 0.317 4.648 4.320 0.017 0.000 0.249 62 A C 1.322 178.947 177.584 0.068 0.000 1.083 62 A CA -0.448 51.599 52.037 0.017 0.000 0.768 62 A CB -0.029 19.020 19.000 0.080 0.000 1.017 62 A HN 1.208 nan 8.150 nan 0.000 0.496 63 V N 0.429 120.264 119.914 -0.132 0.000 3.541 63 V HA 0.163 4.293 4.120 0.017 0.000 0.267 63 V C 0.524 176.622 176.094 0.006 0.000 1.213 63 V CA 1.031 63.238 62.300 -0.155 0.000 1.149 63 V CB -0.957 30.504 31.823 -0.605 0.000 0.822 63 V HN 0.823 nan 8.190 nan 0.000 0.462 64 N N 0.239 118.905 118.700 -0.055 0.000 2.308 64 N HA 0.342 5.092 4.740 0.017 0.000 0.283 64 N C -2.574 172.615 175.510 -0.535 0.000 1.105 64 N CA -1.151 51.771 53.050 -0.213 0.000 0.840 64 N CB 2.620 41.028 38.487 -0.131 0.000 1.633 64 N HN -0.124 nan 8.380 nan 0.000 0.476 65 P HA -0.134 nan 4.420 nan 0.000 0.218 65 P C 0.767 177.723 177.300 -0.574 0.000 1.148 65 P CA 1.328 63.660 63.100 -1.279 0.000 0.822 65 P CB 0.537 31.435 31.700 -1.336 0.000 0.784 66 Q N -0.049 119.525 119.800 -0.376 0.000 2.444 66 Q HA 0.140 4.490 4.340 0.017 0.000 0.206 66 Q C 1.739 177.592 176.000 -0.244 0.000 0.948 66 Q CA 0.680 56.376 55.803 -0.179 0.000 0.946 66 Q CB -1.103 27.655 28.738 0.034 0.000 1.027 66 Q HN 0.197 nan 8.270 nan 0.000 0.513 67 G N -0.798 107.690 108.800 -0.520 0.000 3.233 67 G HA2 0.091 4.062 3.960 0.017 0.000 0.234 67 G HA3 0.091 4.062 3.960 0.017 0.000 0.234 67 G C 0.119 174.751 174.900 -0.446 0.000 1.137 67 G CA -0.444 44.092 45.100 -0.941 0.000 0.763 67 G HN 0.104 nan 8.290 nan 0.000 0.549 68 R N -0.312 120.027 120.500 -0.268 0.000 2.641 68 R HA 0.346 4.696 4.340 0.017 0.000 0.269 68 R C 1.060 177.290 176.300 -0.118 0.000 1.074 68 R CA -0.349 55.670 56.100 -0.135 0.000 1.133 68 R CB 1.052 31.324 30.300 -0.046 0.000 1.029 68 R HN 0.092 nan 8.270 nan 0.000 0.488 69 I N 0.088 120.604 120.570 -0.090 0.000 2.277 69 I HA -0.121 4.059 4.170 0.017 0.000 0.243 69 I C 1.267 177.411 176.117 0.045 0.000 1.094 69 I CA 1.048 62.323 61.300 -0.042 0.000 1.393 69 I CB -0.056 37.938 38.000 -0.010 0.000 1.078 69 I HN 0.688 nan 8.210 nan 0.000 0.417 70 T N -2.741 111.869 114.554 0.093 0.000 2.901 70 T HA 0.220 4.580 4.350 0.017 0.000 0.293 70 T C 0.074 174.830 174.700 0.093 0.000 1.084 70 T CA -0.597 61.569 62.100 0.110 0.000 1.008 70 T CB 1.849 70.838 68.868 0.201 0.000 1.170 70 T HN 0.190 nan 8.240 nan 0.000 0.509 71 D N -0.141 120.306 120.400 0.078 0.000 2.378 71 D HA -0.054 4.596 4.640 0.017 0.000 0.227 71 D C 1.119 177.485 176.300 0.109 0.000 1.012 71 D CA 0.546 54.592 54.000 0.077 0.000 0.905 71 D CB -0.110 40.722 40.800 0.053 0.000 0.895 71 D HN 0.640 nan 8.370 nan 0.000 0.532 72 Q N 0.038 119.921 119.800 0.138 0.000 2.198 72 Q HA 0.110 4.461 4.340 0.017 0.000 0.209 72 Q C -0.470 175.618 176.000 0.147 0.000 0.848 72 Q CA -0.225 55.670 55.803 0.152 0.000 0.974 72 Q CB 0.543 29.390 28.738 0.180 0.000 1.115 72 Q HN 0.296 nan 8.270 nan 0.000 0.494 73 D N 0.783 121.257 120.400 0.124 0.000 2.344 73 D HA 0.198 4.849 4.640 0.017 0.000 0.244 73 D C 0.260 176.588 176.300 0.046 0.000 1.134 73 D CA -0.088 53.952 54.000 0.068 0.000 0.930 73 D CB 1.078 41.912 40.800 0.057 0.000 1.175 73 D HN 0.005 nan 8.370 nan 0.000 0.437 74 L N 0.458 121.674 121.223 -0.013 0.000 2.452 74 L HA 0.460 4.811 4.340 0.017 0.000 0.267 74 L C 1.114 177.895 176.870 -0.150 0.000 1.188 74 L CA -0.064 54.699 54.840 -0.129 0.000 0.821 74 L CB 0.631 42.633 42.059 -0.094 0.000 1.102 74 L HN 0.360 nan 8.230 nan 0.000 0.470 75 G N 1.195 109.692 108.800 -0.506 0.000 2.605 75 G HA2 0.624 4.594 3.960 0.017 0.000 0.296 75 G HA3 0.624 4.594 3.960 0.017 0.000 0.296 75 G C -0.679 173.653 174.900 -0.947 0.000 1.304 75 G CA -0.303 44.366 45.100 -0.717 0.000 0.941 75 G HN 0.636 nan 8.290 nan 0.000 0.475 76 I N 0.327 120.633 120.570 -0.440 0.000 3.578 76 I HA 0.234 4.415 4.170 0.017 0.000 0.321 76 I C 0.709 176.861 176.117 0.058 0.000 1.510 76 I CA -0.681 60.542 61.300 -0.129 0.000 1.002 76 I CB 0.103 38.042 38.000 -0.101 0.000 1.427 76 I HN 0.690 nan 8.210 nan 0.000 0.575 77 W N 0.741 122.148 121.300 0.179 0.000 3.139 77 W HA 0.445 5.113 4.660 0.013 0.000 0.260 77 W C 0.442 177.022 176.519 0.103 0.000 1.312 77 W CA -0.240 57.160 57.345 0.091 0.000 1.606 77 W CB -0.462 29.019 29.460 0.035 0.000 1.118 77 W HN 0.147 nan 8.180 nan 0.000 0.675 78 S N 0.500 116.154 115.700 -0.077 0.000 2.542 78 S HA 0.220 4.700 4.470 0.017 0.000 0.293 78 S C 0.473 174.964 174.600 -0.182 0.000 1.089 78 S CA -0.478 57.602 58.200 -0.200 0.000 0.961 78 S CB 1.285 64.136 63.200 -0.582 0.000 1.062 78 S HN -0.016 nan 8.310 nan 0.000 0.483 79 D N 1.751 122.089 120.400 -0.104 0.000 2.263 79 D HA -0.037 4.613 4.640 0.017 0.000 0.208 79 D C 1.398 177.624 176.300 -0.123 0.000 0.971 79 D CA 0.834 54.793 54.000 -0.068 0.000 0.867 79 D CB 0.189 40.966 40.800 -0.038 0.000 0.929 79 D HN 0.574 nan 8.370 nan 0.000 0.492 80 E N -0.015 120.036 120.200 -0.248 0.000 2.338 80 E HA -0.135 4.225 4.350 0.017 0.000 0.197 80 E C 1.454 177.880 176.600 -0.291 0.000 1.007 80 E CA 0.654 56.889 56.400 -0.275 0.000 0.849 80 E CB -0.162 29.330 29.700 -0.346 0.000 0.774 80 E HN 0.568 nan 8.360 nan 0.000 0.506 81 H N -0.062 118.889 119.070 -0.197 0.000 2.535 81 H HA 0.124 4.689 4.556 0.016 0.000 0.273 81 H C 2.170 177.448 175.328 -0.083 0.000 0.983 81 H CA 0.222 56.127 56.048 -0.238 0.000 1.238 81 H CB 0.098 29.708 29.762 -0.253 0.000 1.412 81 H HN 0.176 nan 8.280 nan 0.000 0.562 82 I N 0.801 121.428 120.570 0.095 0.000 2.179 82 I HA -0.250 3.930 4.170 0.017 0.000 0.242 82 I C 2.667 178.827 176.117 0.073 0.000 1.088 82 I CA 1.364 62.743 61.300 0.132 0.000 1.357 82 I CB -0.179 37.862 38.000 0.069 0.000 1.051 82 I HN 0.233 nan 8.210 nan 0.000 0.409 83 E N 1.312 121.512 120.200 0.000 0.000 2.070 83 E HA -0.234 4.126 4.350 0.017 0.000 0.197 83 E C 2.271 178.848 176.600 -0.037 0.000 1.004 83 E CA 1.680 58.067 56.400 -0.022 0.000 0.805 83 E CB -0.291 29.384 29.700 -0.041 0.000 0.744 83 E HN 0.508 nan 8.360 nan 0.000 0.451 84 G N -0.153 108.590 108.800 -0.094 0.000 2.402 84 G HA2 -0.234 3.736 3.960 0.017 0.000 0.216 84 G HA3 -0.234 3.736 3.960 0.017 0.000 0.216 84 G C 1.376 176.211 174.900 -0.109 0.000 1.162 84 G CA 0.612 45.623 45.100 -0.148 0.000 0.777 84 G HN 0.310 nan 8.290 nan 0.000 0.539 85 F N 1.513 121.435 119.950 -0.047 0.000 2.234 85 F HA 0.013 4.551 4.527 0.017 0.000 0.299 85 F C 3.080 178.763 175.800 -0.194 0.000 1.087 85 F CA 0.489 58.441 58.000 -0.080 0.000 1.340 85 F CB 0.115 39.149 39.000 0.057 0.000 1.031 85 F HN 0.245 nan 8.300 nan 0.000 0.500 86 A N 0.196 123.043 122.820 0.046 0.000 1.933 86 A HA -0.200 4.130 4.320 0.017 0.000 0.218 86 A C 2.100 179.644 177.584 -0.067 0.000 1.175 86 A CA 1.559 53.566 52.037 -0.049 0.000 0.628 86 A CB -0.487 18.500 19.000 -0.022 0.000 0.814 86 A HN 0.310 nan 8.150 nan 0.000 0.444 87 K N -0.960 119.416 120.400 -0.040 0.000 2.057 87 K HA -0.048 4.282 4.320 0.017 0.000 0.206 87 K C 1.910 178.484 176.600 -0.044 0.000 1.050 87 K CA 1.226 57.490 56.287 -0.038 0.000 0.935 87 K CB -0.311 32.174 32.500 -0.025 0.000 0.715 87 K HN 0.389 nan 8.250 nan 0.000 0.439 88 L N 1.407 122.609 121.223 -0.036 0.000 2.017 88 L HA -0.185 4.165 4.340 0.017 0.000 0.208 88 L C 2.406 179.206 176.870 -0.117 0.000 1.073 88 L CA 2.227 57.050 54.840 -0.029 0.000 0.745 88 L CB -0.981 41.104 42.059 0.043 0.000 0.894 88 L HN 0.335 nan 8.230 nan 0.000 0.432 89 T N -3.335 111.071 114.554 -0.248 0.000 2.746 89 T HA -0.242 4.118 4.350 0.017 0.000 0.267 89 T C 1.797 176.389 174.700 -0.180 0.000 1.039 89 T CA 1.389 63.290 62.100 -0.332 0.000 1.142 89 T CB -0.604 67.923 68.868 -0.568 0.000 0.866 89 T HN 0.555 nan 8.240 nan 0.000 0.444 90 E N 1.080 121.200 120.200 -0.134 0.000 2.051 90 E HA -0.213 4.147 4.350 0.017 0.000 0.192 90 E C 2.488 179.049 176.600 -0.066 0.000 0.991 90 E CA 1.229 57.577 56.400 -0.087 0.000 0.799 90 E CB -0.180 29.480 29.700 -0.066 0.000 0.748 90 E HN 0.687 nan 8.360 nan 0.000 0.449 91 Q N -0.327 119.440 119.800 -0.054 0.000 2.123 91 Q HA -0.096 4.255 4.340 0.017 0.000 0.199 91 Q C 2.265 178.246 176.000 -0.031 0.000 0.966 91 Q CA 1.243 57.025 55.803 -0.034 0.000 0.845 91 Q CB 0.256 28.985 28.738 -0.014 0.000 0.907 91 Q HN 0.203 nan 8.270 nan 0.000 0.439 92 V N 0.994 120.886 119.914 -0.037 0.000 2.379 92 V HA -0.229 3.901 4.120 0.017 0.000 0.245 92 V C 1.864 177.936 176.094 -0.037 0.000 1.044 92 V CA 1.691 63.976 62.300 -0.024 0.000 1.036 92 V CB -0.249 31.557 31.823 -0.027 0.000 0.664 92 V HN 0.258 nan 8.190 nan 0.000 0.453 93 K N 0.007 120.374 120.400 -0.055 0.000 2.148 93 K HA -0.197 4.133 4.320 0.017 0.000 0.204 93 K C 2.160 178.733 176.600 -0.047 0.000 1.050 93 K CA 1.474 57.731 56.287 -0.050 0.000 0.942 93 K CB -0.145 32.320 32.500 -0.059 0.000 0.724 93 K HN 0.555 nan 8.250 nan 0.000 0.446 94 E N 0.793 120.963 120.200 -0.049 0.000 2.204 94 E HA -0.206 4.154 4.350 0.017 0.000 0.195 94 E C 1.329 177.893 176.600 -0.061 0.000 0.990 94 E CA 0.923 57.292 56.400 -0.051 0.000 0.821 94 E CB 0.251 29.922 29.700 -0.048 0.000 0.750 94 E HN 0.177 nan 8.360 nan 0.000 0.477 95 Q N -0.718 119.046 119.800 -0.060 0.000 2.444 95 Q HA 0.090 4.440 4.340 0.017 0.000 0.206 95 Q C 1.102 177.054 176.000 -0.079 0.000 0.948 95 Q CA 0.880 56.635 55.803 -0.080 0.000 0.946 95 Q CB 1.116 29.813 28.738 -0.068 0.000 1.027 95 Q HN 0.493 nan 8.270 nan 0.000 0.513 96 G N -0.063 108.702 108.800 -0.057 0.000 2.163 96 G HA2 -0.193 3.778 3.960 0.017 0.000 0.213 96 G HA3 -0.193 3.778 3.960 0.017 0.000 0.213 96 G C 0.203 175.091 174.900 -0.020 0.000 0.991 96 G CA 0.250 45.323 45.100 -0.045 0.000 0.653 96 G HN 0.273 nan 8.290 nan 0.000 0.518 97 S N 0.243 115.935 115.700 -0.013 0.000 2.664 97 S HA 0.764 5.244 4.470 0.017 0.000 0.304 97 S C 0.045 174.643 174.600 -0.003 0.000 1.099 97 S CA -0.850 57.352 58.200 0.004 0.000 1.003 97 S CB 1.901 65.112 63.200 0.017 0.000 1.092 97 S HN 0.287 nan 8.310 nan 0.000 0.525 98 K N 1.159 121.562 120.400 0.006 0.000 2.090 98 K HA 0.567 4.897 4.320 0.017 0.000 0.249 98 K C -0.620 175.979 176.600 -0.002 0.000 0.995 98 K CA -0.473 55.815 56.287 0.002 0.000 0.914 98 K CB 1.385 33.894 32.500 0.014 0.000 1.057 98 K HN 0.615 nan 8.250 nan 0.000 0.462 99 I N -0.342 120.228 120.570 0.002 0.000 2.686 99 I HA 0.516 4.696 4.170 0.017 0.000 0.295 99 I C -0.580 175.607 176.117 0.117 0.000 1.114 99 I CA -0.440 60.876 61.300 0.027 0.000 1.038 99 I CB 2.173 40.154 38.000 -0.032 0.000 1.238 99 I HN 0.660 nan 8.210 nan 0.000 0.420 100 G N 6.314 115.156 108.800 0.070 0.000 2.714 100 G HA2 0.716 4.687 3.960 0.017 0.000 0.292 100 G HA3 0.716 4.687 3.960 0.017 0.000 0.292 100 G C -1.976 172.743 174.900 -0.302 0.000 1.308 100 G CA -0.642 44.412 45.100 -0.076 0.000 0.964 100 G HN 0.652 nan 8.290 nan 0.000 0.484 101 I N -0.749 119.411 120.570 -0.684 0.000 2.686 101 I HA 0.453 4.633 4.170 0.017 0.000 0.295 101 I C -0.769 175.044 176.117 -0.507 0.000 1.114 101 I CA -0.861 59.939 61.300 -0.833 0.000 1.038 101 I CB 2.434 39.405 38.000 -1.716 0.000 1.238 101 I HN 0.494 nan 8.210 nan 0.000 0.420 102 Q N 7.407 127.015 119.800 -0.320 0.000 2.360 102 Q HA 0.450 4.800 4.340 0.017 0.000 0.254 102 Q C -1.617 174.298 176.000 -0.141 0.000 0.975 102 Q CA -0.686 55.016 55.803 -0.170 0.000 0.912 102 Q CB 1.056 29.741 28.738 -0.088 0.000 1.212 102 Q HN 0.636 nan 8.270 nan 0.000 0.452 103 L N 3.187 124.352 121.223 -0.096 0.000 2.319 103 L HA 0.630 4.981 4.340 0.017 0.000 0.280 103 L C -0.100 176.864 176.870 0.157 0.000 1.099 103 L CA -0.415 54.398 54.840 -0.044 0.000 0.828 103 L CB 0.962 43.020 42.059 -0.000 0.000 1.150 103 L HN 0.680 nan 8.230 nan 0.000 0.442 104 A N 2.977 125.816 122.820 0.031 0.000 2.566 104 A HA 0.745 5.075 4.320 0.017 0.000 0.292 104 A C -1.490 176.114 177.584 0.034 0.000 1.112 104 A CA -0.469 51.647 52.037 0.131 0.000 0.707 104 A CB 1.886 20.943 19.000 0.094 0.000 1.302 104 A HN 0.746 nan 8.150 nan 0.000 0.409 105 H N 0.651 119.753 119.070 0.053 0.000 3.149 105 H HA 0.535 5.102 4.556 0.018 0.000 0.334 105 H C 0.246 175.582 175.328 0.013 0.000 1.000 105 H CA 0.160 56.228 56.048 0.035 0.000 1.415 105 H CB 1.848 31.716 29.762 0.176 0.000 1.819 105 H HN 0.797 nan 8.280 nan 0.000 0.486 106 A N 3.653 126.460 122.820 -0.020 0.000 2.168 106 A HA 0.236 4.566 4.320 0.017 0.000 0.215 106 A C 1.713 179.491 177.584 0.322 0.000 1.152 106 A CA 1.178 53.196 52.037 -0.032 0.000 0.716 106 A CB -0.553 18.322 19.000 -0.209 0.000 0.794 106 A HN 1.175 nan 8.150 nan 0.000 0.465 107 G N 0.871 109.993 108.800 0.537 0.000 2.634 107 G HA2 -0.461 3.509 3.960 0.017 0.000 0.309 107 G HA3 -0.461 3.509 3.960 0.017 0.000 0.309 107 G C 1.058 176.095 174.900 0.229 0.000 1.265 107 G CA 1.251 46.584 45.100 0.388 0.000 0.998 107 G HN 1.161 nan 8.290 nan 0.000 0.551 108 R N 0.887 121.475 120.500 0.147 0.000 2.339 108 R HA 0.166 4.516 4.340 0.017 0.000 0.199 108 R C 1.681 178.019 176.300 0.064 0.000 1.018 108 R CA 1.642 57.791 56.100 0.080 0.000 1.036 108 R CB -0.160 30.172 30.300 0.053 0.000 0.899 108 R HN 0.491 nan 8.270 nan 0.000 0.473 109 K N 0.829 121.276 120.400 0.079 0.000 2.387 109 K HA 0.241 4.572 4.320 0.017 0.000 0.198 109 K C 0.026 176.663 176.600 0.061 0.000 1.022 109 K CA 0.064 56.355 56.287 0.008 0.000 1.128 109 K CB 1.063 33.549 32.500 -0.025 0.000 0.853 109 K HN 0.191 nan 8.250 nan 0.000 0.523 110 A N 2.160 125.015 122.820 0.059 0.000 2.492 110 A HA 0.004 4.334 4.320 0.017 0.000 0.254 110 A C -0.238 177.352 177.584 0.010 0.000 1.091 110 A CA 0.079 52.125 52.037 0.015 0.000 0.768 110 A CB -0.041 18.959 19.000 0.001 0.000 1.028 110 A HN 0.272 nan 8.150 nan 0.000 0.498 111 E N 2.522 122.728 120.200 0.011 0.000 2.280 111 E HA 0.385 4.745 4.350 0.017 0.000 0.279 111 E C -0.925 175.677 176.600 0.004 0.000 1.325 111 E CA 0.082 56.490 56.400 0.013 0.000 1.486 111 E CB 0.020 29.734 29.700 0.023 0.000 1.466 111 E HN 0.604 nan 8.360 nan 0.000 0.473 112 L N 0.184 121.402 121.223 -0.010 0.000 2.309 112 L HA 0.444 4.794 4.340 0.017 0.000 0.261 112 L C 0.287 177.143 176.870 -0.024 0.000 1.021 112 L CA -1.182 53.647 54.840 -0.018 0.000 0.823 112 L CB 1.950 43.989 42.059 -0.035 0.000 1.366 112 L HN 0.140 nan 8.230 nan 0.000 0.423 113 E N 0.422 120.608 120.200 -0.023 0.000 2.349 113 E HA 0.565 4.925 4.350 0.017 0.000 0.265 113 E C 0.079 176.658 176.600 -0.036 0.000 1.064 113 E CA -0.004 56.381 56.400 -0.025 0.000 0.886 113 E CB 1.246 30.935 29.700 -0.017 0.000 1.036 113 E HN 0.809 nan 8.360 nan 0.000 0.413 114 G N 2.071 110.845 108.800 -0.043 0.000 2.712 114 G HA2 -0.172 3.799 3.960 0.017 0.000 0.683 114 G HA3 -0.172 3.799 3.960 0.017 0.000 0.683 114 G C -1.075 173.766 174.900 -0.098 0.000 1.320 114 G CA -0.942 44.127 45.100 -0.052 0.000 0.847 114 G HN 0.539 nan 8.290 nan 0.000 0.553 115 D N 0.206 120.521 120.400 -0.141 0.000 2.488 115 D HA 0.416 5.066 4.640 0.017 0.000 0.238 115 D C 1.250 177.275 176.300 -0.458 0.000 1.138 115 D CA 1.110 54.922 54.000 -0.313 0.000 0.873 115 D CB 0.699 41.256 40.800 -0.405 0.000 1.183 115 D HN 0.823 nan 8.370 nan 0.000 0.458 116 I N -1.912 118.357 120.570 -0.502 0.000 2.910 116 I HA 0.655 4.835 4.170 0.017 0.000 0.310 116 I C -0.792 174.945 176.117 -0.633 0.000 1.043 116 I CA -0.962 60.108 61.300 -0.382 0.000 1.053 116 I CB 1.460 39.395 38.000 -0.110 0.000 1.242 116 I HN -0.011 nan 8.210 nan 0.000 0.452 117 F N 1.979 121.971 119.950 0.070 0.000 2.561 117 F HA 0.915 5.457 4.527 0.025 0.000 0.321 117 F C 0.337 176.150 175.800 0.022 0.000 1.065 117 F CA -0.509 57.514 58.000 0.039 0.000 0.934 117 F CB 2.090 41.115 39.000 0.042 0.000 1.215 117 F HN 0.828 nan 8.300 nan 0.000 0.471 118 A N 1.520 124.424 122.820 0.140 0.000 2.564 118 A HA 0.642 4.972 4.320 0.017 0.000 0.291 118 A C -2.449 175.025 177.584 -0.183 0.000 1.102 118 A CA -1.138 50.892 52.037 -0.012 0.000 0.660 118 A CB 0.962 19.928 19.000 -0.058 0.000 1.283 118 A HN 0.398 nan 8.150 nan 0.000 0.430 119 P HA 0.049 nan 4.420 nan 0.000 0.219 119 P C 0.414 177.469 177.300 -0.408 0.000 1.150 119 P CA 1.122 63.672 63.100 -0.916 0.000 0.814 119 P CB 0.284 30.973 31.700 -1.685 0.000 0.787 120 S N -1.252 114.269 115.700 -0.298 0.000 2.564 120 S HA 0.574 5.054 4.470 0.017 0.000 0.274 120 S C -0.524 173.987 174.600 -0.150 0.000 1.124 120 S CA -0.559 57.526 58.200 -0.192 0.000 0.869 120 S CB 1.918 64.980 63.200 -0.229 0.000 1.105 120 S HN 0.083 nan 8.310 nan 0.000 0.472 121 A N 2.463 125.221 122.820 -0.104 0.000 3.026 121 A HA 0.504 4.835 4.320 0.017 0.000 0.272 121 A C -0.289 177.240 177.584 -0.091 0.000 1.782 121 A CA 0.075 52.062 52.037 -0.083 0.000 1.451 121 A CB -1.150 17.817 19.000 -0.055 0.000 1.081 121 A HN 0.639 nan 8.150 nan 0.000 0.611 122 I N 1.356 121.859 120.570 -0.111 0.000 2.478 122 I HA 0.441 4.621 4.170 0.017 0.000 0.287 122 I C 0.545 176.623 176.117 -0.065 0.000 1.042 122 I CA -0.550 60.685 61.300 -0.109 0.000 1.067 122 I CB 1.936 39.823 38.000 -0.188 0.000 1.233 122 I HN 0.444 nan 8.210 nan 0.000 0.431 123 A N 4.568 127.365 122.820 -0.039 0.000 2.386 123 A HA 0.230 4.560 4.320 0.017 0.000 0.248 123 A C 0.630 178.230 177.584 0.027 0.000 1.082 123 A CA -0.068 51.973 52.037 0.006 0.000 0.789 123 A CB 0.166 19.169 19.000 0.006 0.000 1.025 123 A HN 0.783 nan 8.150 nan 0.000 0.490 124 F N 1.309 121.223 119.950 -0.061 0.000 2.095 124 F HA -0.022 4.515 4.527 0.017 0.000 0.298 124 F C 0.707 176.462 175.800 -0.075 0.000 1.104 124 F CA 2.339 60.287 58.000 -0.086 0.000 1.232 124 F CB 0.044 38.996 39.000 -0.081 0.000 0.987 124 F HN 0.760 nan 8.300 nan 0.000 0.475 125 D N -2.206 118.081 120.400 -0.189 0.000 2.838 125 D HA 0.058 4.708 4.640 0.017 0.000 0.334 125 D C 0.641 176.924 176.300 -0.028 0.000 1.315 125 D CA -0.073 53.799 54.000 -0.213 0.000 0.917 125 D CB 0.107 40.750 40.800 -0.261 0.000 1.435 125 D HN 0.110 nan 8.370 nan 0.000 0.517 126 E N -1.154 119.037 120.200 -0.014 0.000 2.160 126 E HA -0.219 4.141 4.350 0.017 0.000 0.195 126 E C 0.682 177.298 176.600 0.027 0.000 0.991 126 E CA 1.199 57.601 56.400 0.003 0.000 0.810 126 E CB 0.098 29.794 29.700 -0.006 0.000 0.742 126 E HN 0.297 nan 8.360 nan 0.000 0.466 127 Q N 0.205 120.041 119.800 0.060 0.000 2.246 127 Q HA 0.202 4.553 4.340 0.017 0.000 0.202 127 Q C -0.234 175.818 176.000 0.087 0.000 0.883 127 Q CA 0.088 55.931 55.803 0.068 0.000 0.952 127 Q CB 1.286 30.073 28.738 0.081 0.000 1.078 127 Q HN -0.011 nan 8.270 nan 0.000 0.493 128 S N 0.322 116.081 115.700 0.099 0.000 2.578 128 S HA 0.723 5.204 4.470 0.017 0.000 0.301 128 S C -0.276 174.356 174.600 0.053 0.000 1.091 128 S CA -0.767 57.495 58.200 0.104 0.000 1.032 128 S CB 1.914 65.230 63.200 0.193 0.000 1.064 128 S HN 0.328 nan 8.310 nan 0.000 0.508 129 A N 1.725 124.564 122.820 0.031 0.000 2.407 129 A HA 0.502 4.832 4.320 0.017 0.000 0.248 129 A C 0.401 177.979 177.584 -0.009 0.000 1.082 129 A CA -0.233 51.803 52.037 -0.001 0.000 0.785 129 A CB -0.226 18.760 19.000 -0.023 0.000 1.020 129 A HN 0.670 nan 8.150 nan 0.000 0.489 130 T N 4.812 119.350 114.554 -0.027 0.000 2.814 130 T HA 0.422 4.782 4.350 0.017 0.000 0.297 130 T C -1.980 172.679 174.700 -0.069 0.000 0.956 130 T CA -0.320 61.757 62.100 -0.039 0.000 1.123 130 T CB 0.457 69.301 68.868 -0.040 0.000 0.902 130 T HN 0.632 nan 8.240 nan 0.000 0.528 131 P HA 0.335 nan 4.420 nan 0.000 0.278 131 P C -0.750 176.469 177.300 -0.134 0.000 1.258 131 P CA -0.554 62.474 63.100 -0.120 0.000 0.811 131 P CB 0.766 32.421 31.700 -0.074 0.000 1.063 132 V N 1.349 121.134 119.914 -0.215 0.000 2.498 132 V HA 0.113 4.243 4.120 0.017 0.000 0.279 132 V C 1.146 177.236 176.094 -0.008 0.000 1.048 132 V CA -0.215 62.002 62.300 -0.139 0.000 0.967 132 V CB 0.399 32.075 31.823 -0.245 0.000 0.988 132 V HN 0.665 nan 8.190 nan 0.000 0.473 136 A N 0.857 123.716 122.820 0.064 0.000 1.940 136 A HA -0.035 4.295 4.320 0.017 0.000 0.219 136 A C 1.744 179.360 177.584 0.053 0.000 1.176 136 A CA 2.166 54.272 52.037 0.116 0.000 0.631 136 A CB -1.215 17.893 19.000 0.180 0.000 0.814 136 A HN 0.907 nan 8.150 nan 0.000 0.446 137 E N -0.293 119.923 120.200 0.028 0.000 2.051 137 E HA -0.204 4.156 4.350 0.017 0.000 0.192 137 E C 2.046 178.621 176.600 -0.041 0.000 0.991 137 E CA 1.602 58.005 56.400 0.005 0.000 0.799 137 E CB -0.146 29.555 29.700 0.002 0.000 0.748 137 E HN 0.544 nan 8.360 nan 0.000 0.449 138 K N 0.655 121.009 120.400 -0.076 0.000 2.097 138 K HA -0.102 4.228 4.320 0.017 0.000 0.206 138 K C 1.822 178.312 176.600 -0.184 0.000 1.049 138 K CA 0.943 57.140 56.287 -0.151 0.000 0.933 138 K CB -0.380 32.004 32.500 -0.194 0.000 0.717 138 K HN 0.017 nan 8.250 nan 0.000 0.442 139 V N 1.178 120.958 119.914 -0.223 0.000 2.295 139 V HA -0.257 3.873 4.120 0.017 0.000 0.246 139 V C 2.088 178.063 176.094 -0.199 0.000 1.049 139 V CA 2.129 64.181 62.300 -0.414 0.000 1.024 139 V CB -0.430 30.915 31.823 -0.797 0.000 0.648 139 V HN 0.347 nan 8.190 nan 0.000 0.447 140 K N -0.148 120.202 120.400 -0.083 0.000 2.097 140 K HA -0.183 4.147 4.320 0.017 0.000 0.206 140 K C 2.124 178.735 176.600 0.018 0.000 1.049 140 K CA 1.576 57.874 56.287 0.019 0.000 0.933 140 K CB -0.191 32.342 32.500 0.055 0.000 0.717 140 K HN 0.567 nan 8.250 nan 0.000 0.442 141 E N 0.054 120.245 120.200 -0.016 0.000 2.110 141 E HA -0.132 4.229 4.350 0.017 0.000 0.193 141 E C 1.902 178.511 176.600 0.016 0.000 0.988 141 E CA 1.451 57.843 56.400 -0.013 0.000 0.804 141 E CB -0.039 29.628 29.700 -0.054 0.000 0.745 141 E HN 0.265 nan 8.360 nan 0.000 0.458 142 T N 0.779 115.347 114.554 0.024 0.000 2.821 142 T HA -0.110 4.250 4.350 0.017 0.000 0.267 142 T C 2.117 176.979 174.700 0.269 0.000 1.046 142 T CA 0.851 63.030 62.100 0.132 0.000 1.139 142 T CB -0.179 68.763 68.868 0.123 0.000 0.871 142 T HN -0.026 nan 8.240 nan 0.000 0.454 143 V N 1.757 121.798 119.914 0.211 0.000 2.332 143 V HA -0.185 3.945 4.120 0.017 0.000 0.248 143 V C 2.785 178.947 176.094 0.113 0.000 1.055 143 V CA 1.528 63.892 62.300 0.106 0.000 1.038 143 V CB -0.573 31.269 31.823 0.033 0.000 0.651 143 V HN 0.414 nan 8.190 nan 0.000 0.450 144 Q N -0.268 119.582 119.800 0.082 0.000 2.170 144 Q HA -0.203 4.147 4.340 0.017 0.000 0.203 144 Q C 2.184 178.222 176.000 0.064 0.000 0.976 144 Q CA 1.409 57.248 55.803 0.060 0.000 0.858 144 Q CB -0.292 28.469 28.738 0.039 0.000 0.907 144 Q HN 0.722 nan 8.270 nan 0.000 0.433 145 E N -0.459 119.781 120.200 0.067 0.000 2.106 145 E HA -0.117 4.243 4.350 0.017 0.000 0.192 145 E C 1.703 178.282 176.600 -0.035 0.000 0.984 145 E CA 0.537 56.945 56.400 0.013 0.000 0.806 145 E CB -0.118 29.573 29.700 -0.015 0.000 0.750 145 E HN 0.261 nan 8.360 nan 0.000 0.458 146 F N 1.422 121.355 119.950 -0.029 0.000 2.146 146 F HA -0.148 4.384 4.527 0.009 0.000 0.298 146 F C 2.435 178.191 175.800 -0.073 0.000 1.096 146 F CA 1.216 59.174 58.000 -0.070 0.000 1.275 146 F CB -0.041 38.877 39.000 -0.137 0.000 1.008 146 F HN -0.127 nan 8.300 nan 0.000 0.480 147 K N 0.304 120.777 120.400 0.122 0.000 2.026 147 K HA -0.238 4.092 4.320 0.017 0.000 0.208 147 K C 2.012 178.630 176.600 0.031 0.000 1.048 147 K CA 1.762 58.085 56.287 0.061 0.000 0.929 147 K CB -0.188 32.343 32.500 0.051 0.000 0.713 147 K HN 0.287 nan 8.250 nan 0.000 0.439 148 Q N -0.270 119.545 119.800 0.025 0.000 2.124 148 Q HA -0.112 4.238 4.340 0.017 0.000 0.202 148 Q C 2.056 178.050 176.000 -0.009 0.000 0.977 148 Q CA 1.555 57.367 55.803 0.015 0.000 0.850 148 Q CB -0.120 28.633 28.738 0.024 0.000 0.901 148 Q HN 0.425 nan 8.270 nan 0.000 0.429 149 A N 0.913 123.709 122.820 -0.040 0.000 1.898 149 A HA -0.104 4.227 4.320 0.017 0.000 0.216 149 A C 2.274 179.776 177.584 -0.137 0.000 1.181 149 A CA 1.505 53.488 52.037 -0.091 0.000 0.620 149 A CB -0.790 18.115 19.000 -0.158 0.000 0.819 149 A HN 0.396 nan 8.150 nan 0.000 0.442 150 A N -0.128 122.619 122.820 -0.122 0.000 1.933 150 A HA 0.174 4.504 4.320 0.017 0.000 0.218 150 A C 2.468 179.975 177.584 -0.128 0.000 1.175 150 A CA 1.962 53.883 52.037 -0.194 0.000 0.628 150 A CB -0.916 18.005 19.000 -0.131 0.000 0.814 150 A HN 1.025 nan 8.150 nan 0.000 0.444 151 A N -0.093 122.708 122.820 -0.032 0.000 1.933 151 A HA -0.156 4.175 4.320 0.017 0.000 0.218 151 A C 2.240 179.825 177.584 0.003 0.000 1.175 151 A CA 1.451 53.499 52.037 0.018 0.000 0.628 151 A CB -0.439 18.581 19.000 0.033 0.000 0.814 151 A HN 0.561 nan 8.150 nan 0.000 0.444 152 R N -0.537 119.951 120.500 -0.020 0.000 2.092 152 R HA -0.048 4.302 4.340 0.017 0.000 0.231 152 R C 2.466 178.760 176.300 -0.009 0.000 1.119 152 R CA 1.139 57.240 56.100 0.001 0.000 0.970 152 R CB -0.457 29.852 30.300 0.014 0.000 0.864 152 R HN 0.504 nan 8.270 nan 0.000 0.440 153 A N 1.646 124.396 122.820 -0.116 0.000 1.933 153 A HA -0.202 4.128 4.320 0.017 0.000 0.218 153 A C 2.092 179.663 177.584 -0.021 0.000 1.175 153 A CA 1.429 53.389 52.037 -0.129 0.000 0.628 153 A CB -0.346 18.352 19.000 -0.503 0.000 0.814 153 A HN 0.227 nan 8.150 nan 0.000 0.444 154 K N -0.112 120.247 120.400 -0.068 0.000 2.026 154 K HA -0.220 4.110 4.320 0.017 0.000 0.208 154 K C 2.078 178.747 176.600 0.114 0.000 1.048 154 K CA 1.747 58.105 56.287 0.118 0.000 0.929 154 K CB -0.210 32.463 32.500 0.287 0.000 0.713 154 K HN 0.608 nan 8.250 nan 0.000 0.439 155 E N 0.001 120.246 120.200 0.074 0.000 2.118 155 E HA -0.182 4.178 4.350 0.017 0.000 0.195 155 E C 1.503 178.126 176.600 0.037 0.000 0.992 155 E CA 1.201 57.634 56.400 0.055 0.000 0.804 155 E CB -0.163 29.564 29.700 0.045 0.000 0.741 155 E HN 0.423 nan 8.360 nan 0.000 0.458 156 A N -0.112 122.734 122.820 0.044 0.000 2.209 156 A HA 0.181 4.511 4.320 0.017 0.000 0.212 156 A C 1.739 179.241 177.584 -0.137 0.000 1.158 156 A CA 1.024 53.060 52.037 -0.000 0.000 0.742 156 A CB -0.539 18.518 19.000 0.095 0.000 0.790 156 A HN 0.570 nan 8.150 nan 0.000 0.472 157 G N -2.273 106.481 108.800 -0.077 0.000 2.131 157 G HA2 -0.224 3.746 3.960 0.017 0.000 0.223 157 G HA3 -0.224 3.746 3.960 0.017 0.000 0.223 157 G C -0.018 174.778 174.900 -0.173 0.000 0.990 157 G CA -0.096 44.937 45.100 -0.111 0.000 0.671 157 G HN 0.300 nan 8.290 nan 0.000 0.521 158 F N 1.028 120.915 119.950 -0.105 0.000 2.506 158 F HA 0.322 4.859 4.527 0.018 0.000 0.351 158 F C 1.576 177.375 175.800 -0.002 0.000 1.136 158 F CA 0.369 58.278 58.000 -0.152 0.000 1.298 158 F CB 0.654 39.448 39.000 -0.342 0.000 1.145 158 F HN 0.004 nan 8.300 nan 0.000 0.593 159 D N 0.830 121.350 120.400 0.200 0.000 2.301 159 D HA 0.068 4.718 4.640 0.017 0.000 0.206 159 D C -0.074 176.406 176.300 0.301 0.000 0.979 159 D CA 1.027 55.165 54.000 0.229 0.000 0.874 159 D CB 0.613 41.470 40.800 0.094 0.000 0.968 159 D HN 0.056 nan 8.370 nan 0.000 0.510 160 V N 1.291 121.264 119.914 0.099 0.000 2.841 160 V HA 0.398 4.528 4.120 0.017 0.000 0.310 160 V C -0.458 175.435 176.094 -0.335 0.000 1.090 160 V CA -0.791 61.460 62.300 -0.082 0.000 0.930 160 V CB 3.100 34.659 31.823 -0.440 0.000 1.014 160 V HN -0.120 nan 8.190 nan 0.000 0.425 161 I N 2.749 123.090 120.570 -0.381 0.000 2.433 161 I HA 0.517 4.697 4.170 0.017 0.000 0.292 161 I C -0.329 175.626 176.117 -0.269 0.000 1.001 161 I CA -0.360 60.636 61.300 -0.507 0.000 1.119 161 I CB 2.046 39.584 38.000 -0.770 0.000 1.289 161 I HN 0.734 nan 8.210 nan 0.000 0.438 162 E N 6.751 126.825 120.200 -0.210 0.000 2.187 162 E HA 0.424 4.784 4.350 0.017 0.000 0.268 162 E C -1.232 175.358 176.600 -0.016 0.000 0.896 162 E CA -0.769 55.619 56.400 -0.021 0.000 0.766 162 E CB 1.490 31.229 29.700 0.064 0.000 1.142 162 E HN 0.350 nan 8.360 nan 0.000 0.408 163 I N 4.202 124.790 120.570 0.031 0.000 2.342 163 I HA 0.083 4.263 4.170 0.017 0.000 0.291 163 I C 0.097 176.272 176.117 0.097 0.000 1.010 163 I CA -0.466 60.861 61.300 0.044 0.000 1.308 163 I CB 0.640 38.602 38.000 -0.064 0.000 1.400 163 I HN 0.632 nan 8.210 nan 0.000 0.488 164 H N 7.101 126.213 119.070 0.069 0.000 3.109 164 H HA 0.399 4.965 4.556 0.016 0.000 0.266 164 H C 0.204 175.580 175.328 0.079 0.000 1.334 164 H CA -0.409 55.684 56.048 0.076 0.000 1.456 164 H CB 0.561 30.402 29.762 0.133 0.000 1.587 164 H HN 0.630 nan 8.280 nan 0.000 0.500 165 A N 3.826 126.794 122.820 0.247 0.000 2.610 165 A HA 0.626 4.956 4.320 0.017 0.000 0.286 165 A C 0.573 178.218 177.584 0.103 0.000 1.306 165 A CA 0.270 52.375 52.037 0.114 0.000 0.942 165 A CB -0.138 18.856 19.000 -0.009 0.000 1.112 165 A HN 0.657 nan 8.150 nan 0.000 0.527 166 A N -1.414 121.525 122.820 0.198 0.000 2.470 166 A HA 0.689 5.019 4.320 0.017 0.000 0.271 166 A C 0.343 178.032 177.584 0.174 0.000 1.269 166 A CA -0.229 51.826 52.037 0.030 0.000 0.828 166 A CB 0.066 18.940 19.000 -0.210 0.000 1.374 166 A HN 0.744 nan 8.150 nan 0.000 0.454 167 H N -1.158 118.031 119.070 0.198 0.000 2.820 167 H HA -0.207 4.360 4.556 0.018 0.000 0.295 167 H C 1.254 176.321 175.328 -0.435 0.000 1.187 167 H CA 1.000 57.019 56.048 -0.049 0.000 1.144 167 H CB -1.453 28.288 29.762 -0.036 0.000 1.354 167 H HN 2.231 nan 8.280 nan 0.000 0.395 168 G N -1.498 107.347 108.800 0.074 0.000 2.155 168 G HA2 -0.381 3.589 3.960 0.017 0.000 0.257 168 G HA3 -0.381 3.589 3.960 0.017 0.000 0.257 168 G C 0.178 174.918 174.900 -0.267 0.000 0.983 168 G CA 0.724 45.633 45.100 -0.318 0.000 0.676 168 G HN 0.679 nan 8.290 nan 0.000 0.528 169 Y N -1.524 118.808 120.300 0.053 0.000 2.330 169 Y HA 0.455 5.015 4.550 0.016 0.000 0.387 169 Y C 1.962 177.940 175.900 0.129 0.000 1.365 169 Y CA -0.626 57.492 58.100 0.030 0.000 1.828 169 Y CB -0.000 38.398 38.460 -0.102 0.000 1.696 169 Y HN 0.039 nan 8.280 nan 0.000 0.616 170 L N 0.616 122.079 121.223 0.400 0.000 1.990 170 L HA -0.261 4.090 4.340 0.017 0.000 0.213 170 L C 1.861 179.007 176.870 0.460 0.000 1.072 170 L CA 1.832 56.896 54.840 0.374 0.000 0.755 170 L CB -0.808 41.440 42.059 0.315 0.000 0.889 170 L HN 0.639 nan 8.230 nan 0.000 0.432 171 I N -1.581 119.233 120.570 0.407 0.000 2.226 171 I HA -0.319 3.861 4.170 0.017 0.000 0.245 171 I C 2.529 178.859 176.117 0.355 0.000 1.100 171 I CA 1.348 62.857 61.300 0.349 0.000 1.374 171 I CB -0.663 37.351 38.000 0.024 0.000 1.057 171 I HN 0.426 nan 8.210 nan 0.000 0.413 172 H N 1.613 120.791 119.070 0.180 0.000 2.387 172 H HA -0.163 4.403 4.556 0.016 0.000 0.299 172 H C 1.966 177.391 175.328 0.161 0.000 1.090 172 H CA 1.811 57.949 56.048 0.149 0.000 1.332 172 H CB -0.103 29.722 29.762 0.105 0.000 1.386 172 H HN 0.375 nan 8.280 nan 0.000 0.516 173 E N -0.977 119.339 120.200 0.193 0.000 2.110 173 E HA -0.152 4.209 4.350 0.017 0.000 0.193 173 E C 1.996 178.627 176.600 0.051 0.000 0.988 173 E CA 1.141 57.565 56.400 0.040 0.000 0.804 173 E CB -0.204 29.496 29.700 0.001 0.000 0.745 173 E HN 0.404 nan 8.360 nan 0.000 0.458 174 F N 0.456 120.450 119.950 0.073 0.000 2.206 174 F HA -0.079 4.462 4.527 0.024 0.000 0.298 174 F C 1.976 177.844 175.800 0.113 0.000 1.090 174 F CA 0.836 58.876 58.000 0.066 0.000 1.323 174 F CB -0.086 38.957 39.000 0.071 0.000 1.028 174 F HN -0.029 nan 8.300 nan 0.000 0.492 175 L N -1.388 120.018 121.223 0.305 0.000 2.141 175 L HA -0.110 4.240 4.340 0.017 0.000 0.209 175 L C 1.279 178.318 176.870 0.283 0.000 1.094 175 L CA 0.610 55.576 54.840 0.209 0.000 0.763 175 L CB -0.511 41.597 42.059 0.082 0.000 0.908 175 L HN -0.045 nan 8.230 nan 0.000 0.437 176 S N -0.082 115.780 115.700 0.270 0.000 2.525 176 S HA 0.240 4.721 4.470 0.017 0.000 0.278 176 S C -1.491 173.208 174.600 0.166 0.000 1.234 176 S CA -1.625 56.715 58.200 0.234 0.000 1.058 176 S CB 1.127 64.455 63.200 0.214 0.000 0.983 176 S HN -0.051 nan 8.310 nan 0.000 0.495 177 P HA -0.012 nan 4.420 nan 0.000 0.230 177 P C 1.220 178.639 177.300 0.199 0.000 1.158 177 P CA 0.617 63.817 63.100 0.167 0.000 0.769 177 P CB 0.076 31.854 31.700 0.130 0.000 0.807 178 L N 0.042 121.349 121.223 0.141 0.000 2.217 178 L HA -0.067 4.283 4.340 0.017 0.000 0.211 178 L C 2.293 179.169 176.870 0.009 0.000 1.107 178 L CA 1.789 56.699 54.840 0.117 0.000 0.783 178 L CB -0.622 41.477 42.059 0.066 0.000 0.919 178 L HN 0.123 nan 8.230 nan 0.000 0.442 179 S N -2.875 112.799 115.700 -0.044 0.000 2.520 179 S HA 0.099 4.579 4.470 0.017 0.000 0.219 179 S C 0.671 175.131 174.600 -0.234 0.000 1.028 179 S CA -0.446 57.651 58.200 -0.172 0.000 0.921 179 S CB 0.038 63.162 63.200 -0.125 0.000 0.844 179 S HN 0.245 nan 8.310 nan 0.000 0.495 180 N N 1.402 120.050 118.700 -0.086 0.000 2.511 180 N HA 0.280 5.031 4.740 0.017 0.000 0.249 180 N C -1.053 174.566 175.510 0.182 0.000 0.971 180 N CA -0.226 52.779 53.050 -0.075 0.000 0.938 180 N CB 0.670 39.127 38.487 -0.050 0.000 1.131 180 N HN 0.121 nan 8.380 nan 0.000 0.505 181 H N 1.604 120.633 119.070 -0.069 0.000 2.528 181 H HA 0.313 4.879 4.556 0.016 0.000 0.282 181 H C 0.069 175.383 175.328 -0.024 0.000 1.097 181 H CA -0.248 55.781 56.048 -0.031 0.000 1.121 181 H CB 0.276 30.020 29.762 -0.030 0.000 1.590 181 H HN 0.354 nan 8.280 nan 0.000 0.553 182 R N 0.310 120.858 120.500 0.081 0.000 2.734 182 R HA 0.099 4.449 4.340 0.017 0.000 0.266 182 R C 0.723 177.065 176.300 0.070 0.000 1.044 182 R CA 0.947 57.084 56.100 0.061 0.000 1.128 182 R CB 0.426 30.761 30.300 0.058 0.000 1.010 182 R HN 0.236 nan 8.270 nan 0.000 0.461 183 T N -3.255 111.335 114.554 0.059 0.000 3.132 183 T HA 0.053 4.413 4.350 0.017 0.000 0.274 183 T C 0.037 174.763 174.700 0.044 0.000 1.011 183 T CA -0.553 61.574 62.100 0.046 0.000 0.899 183 T CB -0.190 68.697 68.868 0.031 0.000 1.089 183 T HN 0.645 nan 8.240 nan 0.000 0.543 184 D N 1.540 121.978 120.400 0.064 0.000 2.560 184 D HA 0.114 4.764 4.640 0.017 0.000 0.277 184 D C 1.402 177.711 176.300 0.016 0.000 1.194 184 D CA -0.647 53.382 54.000 0.049 0.000 1.092 184 D CB 0.296 41.146 40.800 0.084 0.000 1.169 184 D HN 0.326 nan 8.370 nan 0.000 0.607 185 E N -1.229 118.928 120.200 -0.072 0.000 2.401 185 E HA -0.202 4.158 4.350 0.017 0.000 0.199 185 E C 0.726 177.159 176.600 -0.278 0.000 1.023 185 E CA 0.934 57.205 56.400 -0.216 0.000 0.859 185 E CB -0.582 28.901 29.700 -0.363 0.000 0.780 185 E HN 0.522 nan 8.360 nan 0.000 0.523 186 Y N 0.628 120.987 120.300 0.098 0.000 2.485 186 Y HA 0.383 4.933 4.550 0.000 0.000 0.260 186 Y C 0.934 176.944 175.900 0.183 0.000 1.173 186 Y CA -0.173 58.029 58.100 0.170 0.000 1.252 186 Y CB 1.326 39.943 38.460 0.261 0.000 1.123 186 Y HN 0.124 nan 8.280 nan 0.000 0.524 187 G N -1.846 107.077 108.800 0.204 0.000 2.695 187 G HA2 0.527 4.498 3.960 0.017 0.000 0.290 187 G HA3 0.527 4.498 3.960 0.017 0.000 0.290 187 G C 0.083 175.050 174.900 0.111 0.000 1.410 187 G CA -0.179 45.017 45.100 0.159 0.000 0.844 187 G HN 0.281 nan 8.290 nan 0.000 0.478 188 G N -0.154 108.709 108.800 0.106 0.000 3.355 188 G HA2 0.077 4.048 3.960 0.017 0.000 0.247 188 G HA3 0.077 4.048 3.960 0.017 0.000 0.247 188 G C 1.017 175.976 174.900 0.099 0.000 1.818 188 G CA 0.750 45.898 45.100 0.080 0.000 1.309 188 G HN 2.294 nan 8.290 nan 0.000 0.546 189 S N 2.881 118.641 115.700 0.100 0.000 2.600 189 S HA 0.573 5.054 4.470 0.017 0.000 0.265 189 S C -0.616 174.101 174.600 0.195 0.000 1.325 189 S CA 0.057 58.330 58.200 0.122 0.000 1.002 189 S CB 2.103 65.361 63.200 0.097 0.000 0.921 189 S HN 0.576 nan 8.310 nan 0.000 0.554 190 P HA -0.079 nan 4.420 nan 0.000 0.217 190 P C 0.896 178.499 177.300 0.505 0.000 1.150 190 P CA 1.231 64.578 63.100 0.412 0.000 0.832 190 P CB -0.028 31.899 31.700 0.379 0.000 0.787 191 E N -0.046 120.345 120.200 0.319 0.000 2.077 191 E HA -0.157 4.203 4.350 0.017 0.000 0.193 191 E C 2.001 178.665 176.600 0.106 0.000 0.989 191 E CA 1.204 57.626 56.400 0.037 0.000 0.800 191 E CB -0.792 28.838 29.700 -0.116 0.000 0.746 191 E HN 0.208 nan 8.360 nan 0.000 0.452 192 N N 0.176 118.949 118.700 0.121 0.000 2.216 192 N HA -0.054 4.696 4.740 0.017 0.000 0.183 192 N C 1.474 177.116 175.510 0.220 0.000 1.017 192 N CA 0.764 53.880 53.050 0.110 0.000 0.861 192 N CB -0.029 38.504 38.487 0.076 0.000 0.986 192 N HN 0.075 nan 8.380 nan 0.000 0.428 193 R N -0.849 119.814 120.500 0.272 0.000 2.148 193 R HA -0.093 4.257 4.340 0.017 0.000 0.227 193 R C 1.451 177.931 176.300 0.300 0.000 1.103 193 R CA 0.781 57.070 56.100 0.316 0.000 0.983 193 R CB -0.225 30.258 30.300 0.305 0.000 0.874 193 R HN 0.352 nan 8.270 nan 0.000 0.451 194 Y N 1.094 121.478 120.300 0.140 0.000 2.544 194 Y HA 0.015 4.577 4.550 0.019 0.000 0.286 194 Y C 2.270 178.188 175.900 0.030 0.000 1.141 194 Y CA 0.467 58.576 58.100 0.016 0.000 1.299 194 Y CB -0.021 38.533 38.460 0.156 0.000 1.030 194 Y HN -0.154 nan 8.280 nan 0.000 0.543 195 R N -0.479 120.097 120.500 0.126 0.000 2.103 195 R HA -0.245 4.105 4.340 0.017 0.000 0.242 195 R C 2.031 178.375 176.300 0.074 0.000 1.142 195 R CA 1.995 58.133 56.100 0.064 0.000 0.960 195 R CB -0.771 29.558 30.300 0.049 0.000 0.858 195 R HN 0.441 nan 8.270 nan 0.000 0.439 196 F N 1.285 121.203 119.950 -0.054 0.000 2.069 196 F HA -0.242 4.288 4.527 0.006 0.000 0.298 196 F C 1.926 177.473 175.800 -0.423 0.000 1.113 196 F CA 1.543 59.347 58.000 -0.327 0.000 1.214 196 F CB -0.773 37.745 39.000 -0.803 0.000 0.978 196 F HN 0.100 nan 8.300 nan 0.000 0.474 197 L N 0.968 121.851 121.223 -0.567 0.000 2.046 197 L HA -0.146 4.204 4.340 0.017 0.000 0.208 197 L C 2.613 179.071 176.870 -0.687 0.000 1.077 197 L CA 2.025 56.412 54.840 -0.755 0.000 0.747 197 L CB -1.052 40.559 42.059 -0.747 0.000 0.896 197 L HN 0.243 nan 8.230 nan 0.000 0.432 198 R N -0.376 119.688 120.500 -0.726 0.000 2.083 198 R HA -0.201 4.149 4.340 0.017 0.000 0.237 198 R C 2.142 178.305 176.300 -0.228 0.000 1.137 198 R CA 2.066 57.928 56.100 -0.397 0.000 0.951 198 R CB -0.246 29.945 30.300 -0.181 0.000 0.851 198 R HN 0.553 nan 8.270 nan 0.000 0.434 199 E N 0.062 120.136 120.200 -0.210 0.000 2.106 199 E HA -0.161 4.199 4.350 0.017 0.000 0.192 199 E C 2.074 178.551 176.600 -0.205 0.000 0.984 199 E CA 1.292 57.610 56.400 -0.137 0.000 0.806 199 E CB -0.060 29.619 29.700 -0.035 0.000 0.750 199 E HN 0.425 nan 8.360 nan 0.000 0.458 200 I N 0.936 121.274 120.570 -0.388 0.000 2.179 200 I HA -0.277 3.903 4.170 0.017 0.000 0.242 200 I C 2.312 178.274 176.117 -0.258 0.000 1.088 200 I CA 1.077 62.118 61.300 -0.431 0.000 1.357 200 I CB -0.161 37.333 38.000 -0.843 0.000 1.051 200 I HN 0.099 nan 8.210 nan 0.000 0.409 201 I N 0.534 120.959 120.570 -0.242 0.000 2.179 201 I HA -0.314 3.866 4.170 0.017 0.000 0.242 201 I C 2.076 178.164 176.117 -0.047 0.000 1.088 201 I CA 1.402 62.635 61.300 -0.112 0.000 1.357 201 I CB -0.487 37.466 38.000 -0.079 0.000 1.051 201 I HN 0.237 nan 8.210 nan 0.000 0.409 202 D N 0.529 120.895 120.400 -0.056 0.000 2.117 202 D HA -0.158 4.493 4.640 0.017 0.000 0.197 202 D C 2.179 178.474 176.300 -0.007 0.000 0.987 202 D CA 1.064 55.052 54.000 -0.020 0.000 0.829 202 D CB -0.196 40.590 40.800 -0.023 0.000 0.961 202 D HN 0.306 nan 8.370 nan 0.000 0.460 203 E N 0.427 120.613 120.200 -0.023 0.000 2.072 203 E HA -0.068 4.292 4.350 0.017 0.000 0.190 203 E C 2.454 179.071 176.600 0.027 0.000 0.982 203 E CA 0.205 56.605 56.400 0.001 0.000 0.803 203 E CB -0.248 29.448 29.700 -0.007 0.000 0.755 203 E HN 0.130 nan 8.360 nan 0.000 0.453 204 V N 1.810 121.738 119.914 0.024 0.000 2.332 204 V HA -0.246 3.884 4.120 0.017 0.000 0.248 204 V C 2.190 178.363 176.094 0.132 0.000 1.055 204 V CA 1.687 64.029 62.300 0.070 0.000 1.038 204 V CB -0.372 31.480 31.823 0.048 0.000 0.651 204 V HN 0.222 nan 8.190 nan 0.000 0.450 205 K N -0.510 119.950 120.400 0.100 0.000 2.362 205 K HA -0.142 4.189 4.320 0.017 0.000 0.200 205 K C 2.116 178.758 176.600 0.070 0.000 1.046 205 K CA 0.687 57.032 56.287 0.097 0.000 0.952 205 K CB -0.099 32.436 32.500 0.058 0.000 0.753 205 K HN 0.452 nan 8.250 nan 0.000 0.466 206 Q N -0.055 119.782 119.800 0.061 0.000 2.297 206 Q HA -0.067 4.284 4.340 0.017 0.000 0.204 206 Q C 1.923 177.961 176.000 0.064 0.000 0.962 206 Q CA 1.133 56.965 55.803 0.047 0.000 0.879 206 Q CB 0.419 29.178 28.738 0.035 0.000 0.947 206 Q HN 0.342 nan 8.270 nan 0.000 0.462 207 V N -5.493 114.483 119.914 0.104 0.000 3.477 207 V HA 0.324 4.454 4.120 0.017 0.000 0.297 207 V C 0.111 176.347 176.094 0.237 0.000 1.433 207 V CA -0.463 61.914 62.300 0.129 0.000 1.052 207 V CB 0.451 32.339 31.823 0.108 0.000 0.895 207 V HN 0.278 nan 8.190 nan 0.000 0.438 208 W N 3.106 124.401 121.300 -0.008 0.000 2.968 208 W HA 0.445 5.112 4.660 0.012 0.000 0.337 208 W C -1.007 175.507 176.519 -0.008 0.000 1.060 208 W CA -0.131 57.207 57.345 -0.011 0.000 1.240 208 W CB 2.274 31.722 29.460 -0.020 0.000 1.370 208 W HN 0.391 nan 8.180 nan 0.000 0.459 209 D N 2.881 122.950 120.400 -0.551 0.000 2.431 209 D HA 0.145 4.795 4.640 0.017 0.000 0.213 209 D C 0.836 176.666 176.300 -0.783 0.000 1.130 209 D CA -0.109 53.588 54.000 -0.505 0.000 0.834 209 D CB 0.652 41.283 40.800 -0.281 0.000 0.985 209 D HN 0.341 nan 8.370 nan 0.000 0.504 210 G N 1.147 108.926 108.800 -1.702 0.000 2.525 210 G HA2 0.400 4.370 3.960 0.017 0.000 0.287 210 G HA3 0.400 4.370 3.960 0.017 0.000 0.287 210 G C -2.634 171.995 174.900 -0.452 0.000 1.350 210 G CA -1.226 43.130 45.100 -1.241 0.000 1.039 210 G HN -0.076 nan 8.290 nan 0.000 0.513 211 P HA 0.170 nan 4.420 nan 0.000 0.262 211 P C -0.705 176.798 177.300 0.339 0.000 1.182 211 P CA 0.098 63.294 63.100 0.159 0.000 0.761 211 P CB 0.742 32.505 31.700 0.104 0.000 0.795 212 L N 5.580 127.003 121.223 0.334 0.000 2.372 212 L HA 0.567 4.917 4.340 0.017 0.000 0.274 212 L C -1.449 175.699 176.870 0.463 0.000 0.988 212 L CA -0.356 54.687 54.840 0.338 0.000 0.833 212 L CB 0.338 42.576 42.059 0.299 0.000 1.236 212 L HN 0.086 nan 8.230 nan 0.000 0.410 213 F N 4.229 124.240 119.950 0.102 0.000 2.470 213 F HA 0.726 5.263 4.527 0.016 0.000 0.329 213 F C -0.024 175.792 175.800 0.027 0.000 1.072 213 F CA -1.302 56.742 58.000 0.073 0.000 0.989 213 F CB 2.140 41.198 39.000 0.098 0.000 1.193 213 F HN 0.080 nan 8.300 nan 0.000 0.481 214 V N 2.564 122.586 119.914 0.180 0.000 2.525 214 V HA 0.429 4.559 4.120 0.017 0.000 0.299 214 V C -0.283 175.814 176.094 0.005 0.000 1.034 214 V CA -1.029 61.315 62.300 0.073 0.000 0.863 214 V CB 2.024 33.874 31.823 0.046 0.000 0.999 214 V HN 0.676 nan 8.190 nan 0.000 0.423 215 R N 3.887 124.372 120.500 -0.024 0.000 2.254 215 R HA 0.736 5.086 4.340 0.017 0.000 0.318 215 R C -0.680 175.561 176.300 -0.098 0.000 1.031 215 R CA -0.281 55.748 56.100 -0.118 0.000 0.905 215 R CB 1.487 31.663 30.300 -0.206 0.000 1.050 215 R HN 0.688 nan 8.270 nan 0.000 0.456 216 V N 0.471 120.293 119.914 -0.154 0.000 3.046 216 V HA 0.572 4.703 4.120 0.017 0.000 0.316 216 V C -0.454 175.450 176.094 -0.317 0.000 1.104 216 V CA -0.870 61.318 62.300 -0.187 0.000 1.006 216 V CB 2.167 33.917 31.823 -0.122 0.000 1.058 216 V HN 0.680 nan 8.190 nan 0.000 0.440 217 S N 1.773 117.203 115.700 -0.449 0.000 2.423 217 S HA 0.603 5.084 4.470 0.017 0.000 0.317 217 S C 1.056 175.152 174.600 -0.840 0.000 1.065 217 S CA 0.133 58.070 58.200 -0.438 0.000 1.111 217 S CB 0.941 63.958 63.200 -0.304 0.000 0.968 217 S HN 1.328 nan 8.310 nan 0.000 0.474 218 A N 2.921 125.165 122.820 -0.959 0.000 2.248 218 A HA 0.263 4.594 4.320 0.017 0.000 0.210 218 A C 1.036 177.929 177.584 -1.152 0.000 1.174 218 A CA 0.403 51.636 52.037 -1.340 0.000 0.750 218 A CB 0.040 18.342 19.000 -1.163 0.000 0.780 218 A HN 0.578 nan 8.150 nan 0.000 0.478 219 S N -1.876 113.268 115.700 -0.926 0.000 2.537 219 S HA 0.426 4.906 4.470 0.017 0.000 0.271 219 S C -0.989 173.368 174.600 -0.405 0.000 1.148 219 S CA -0.605 57.190 58.200 -0.676 0.000 0.868 219 S CB 1.210 63.793 63.200 -1.029 0.000 1.115 219 S HN 0.147 nan 8.310 nan 0.000 0.461 220 D N 1.407 121.726 120.400 -0.135 0.000 2.360 220 D HA 0.171 4.821 4.640 0.017 0.000 0.210 220 D C -0.204 176.219 176.300 0.205 0.000 1.047 220 D CA 0.382 54.447 54.000 0.109 0.000 0.854 220 D CB -0.214 40.680 40.800 0.157 0.000 0.936 220 D HN 0.670 nan 8.370 nan 0.000 0.514 221 Y N 0.109 120.472 120.300 0.104 0.000 3.396 221 Y HA -0.282 4.278 4.550 0.017 0.000 0.214 221 Y C -0.060 175.895 175.900 0.092 0.000 1.203 221 Y CA 0.534 58.700 58.100 0.111 0.000 1.401 221 Y CB -2.318 36.219 38.460 0.127 0.000 1.409 221 Y HN -0.158 nan 8.280 nan 0.000 0.594 222 T N -0.855 113.808 114.554 0.181 0.000 2.912 222 T HA 0.283 4.643 4.350 0.017 0.000 0.299 222 T C -0.747 174.009 174.700 0.094 0.000 1.052 222 T CA -1.027 61.153 62.100 0.132 0.000 0.996 222 T CB 1.891 70.829 68.868 0.117 0.000 1.070 222 T HN 0.116 nan 8.240 nan 0.000 0.465 223 D N 1.784 122.231 120.400 0.079 0.000 2.493 223 D HA 0.133 4.784 4.640 0.017 0.000 0.240 223 D C 0.551 176.885 176.300 0.056 0.000 1.142 223 D CA 0.783 54.820 54.000 0.060 0.000 0.872 223 D CB 0.342 41.173 40.800 0.051 0.000 1.173 223 D HN 0.618 nan 8.370 nan 0.000 0.467 224 K N 0.582 121.011 120.400 0.049 0.000 3.553 224 K HA -0.124 4.207 4.320 0.017 0.000 0.303 224 K C 0.654 177.292 176.600 0.063 0.000 1.327 224 K CA 0.812 57.128 56.287 0.048 0.000 0.983 224 K CB -1.717 30.811 32.500 0.045 0.000 1.275 224 K HN 0.536 nan 8.250 nan 0.000 0.453 225 G N 0.544 109.387 108.800 0.071 0.000 2.568 225 G HA2 0.625 4.595 3.960 0.017 0.000 0.293 225 G HA3 0.625 4.595 3.960 0.017 0.000 0.293 225 G C -0.084 174.865 174.900 0.082 0.000 1.347 225 G CA -0.908 44.247 45.100 0.091 0.000 1.039 225 G HN 0.038 nan 8.290 nan 0.000 0.523 226 L N 0.519 121.813 121.223 0.119 0.000 2.436 226 L HA 0.389 4.739 4.340 0.017 0.000 0.265 226 L C -0.017 176.879 176.870 0.044 0.000 1.168 226 L CA -0.563 54.336 54.840 0.098 0.000 0.815 226 L CB 1.066 43.258 42.059 0.222 0.000 1.109 226 L HN 0.746 nan 8.230 nan 0.000 0.462 227 D N 0.494 120.895 120.400 0.002 0.000 2.732 227 D HA 0.188 4.839 4.640 0.017 0.000 0.292 227 D C 0.489 176.771 176.300 -0.030 0.000 1.135 227 D CA -0.768 53.206 54.000 -0.043 0.000 1.071 227 D CB 0.856 41.638 40.800 -0.029 0.000 1.457 227 D HN 0.263 nan 8.370 nan 0.000 0.547 228 I N 0.558 121.100 120.570 -0.047 0.000 2.335 228 I HA -0.082 4.098 4.170 0.017 0.000 0.251 228 I C 2.008 178.097 176.117 -0.047 0.000 1.129 228 I CA 1.863 63.153 61.300 -0.017 0.000 1.402 228 I CB -0.848 37.231 38.000 0.132 0.000 1.069 228 I HN 0.563 nan 8.210 nan 0.000 0.424 229 A N -0.192 122.581 122.820 -0.079 0.000 1.933 229 A HA -0.213 4.117 4.320 0.017 0.000 0.218 229 A C 2.040 179.454 177.584 -0.282 0.000 1.175 229 A CA 1.987 53.938 52.037 -0.143 0.000 0.628 229 A CB -0.817 18.112 19.000 -0.118 0.000 0.814 229 A HN 0.501 nan 8.150 nan 0.000 0.444 230 D N -0.890 119.307 120.400 -0.340 0.000 2.117 230 D HA -0.143 4.507 4.640 0.017 0.000 0.197 230 D C 1.621 177.301 176.300 -1.034 0.000 0.987 230 D CA 1.268 54.856 54.000 -0.687 0.000 0.829 230 D CB -0.465 39.972 40.800 -0.604 0.000 0.961 230 D HN 0.589 nan 8.370 nan 0.000 0.460 231 H N 0.306 119.093 119.070 -0.472 0.000 2.462 231 H HA 0.054 4.621 4.556 0.017 0.000 0.292 231 H C 2.405 177.591 175.328 -0.236 0.000 1.049 231 H CA 0.345 56.235 56.048 -0.263 0.000 1.334 231 H CB 0.281 29.963 29.762 -0.134 0.000 1.404 231 H HN 0.201 nan 8.280 nan 0.000 0.544 232 I N 0.132 120.591 120.570 -0.185 0.000 2.315 232 I HA -0.149 4.031 4.170 0.017 0.000 0.248 232 I C 2.756 178.683 176.117 -0.317 0.000 1.117 232 I CA 1.038 62.233 61.300 -0.176 0.000 1.404 232 I CB -0.287 37.625 38.000 -0.147 0.000 1.071 232 I HN 0.202 nan 8.210 nan 0.000 0.419 233 G N 0.812 109.298 108.800 -0.524 0.000 2.421 233 G HA2 -0.229 3.741 3.960 0.017 0.000 0.216 233 G HA3 -0.229 3.741 3.960 0.017 0.000 0.216 233 G C 1.400 175.739 174.900 -0.935 0.000 1.171 233 G CA 0.473 45.097 45.100 -0.792 0.000 0.775 233 G HN 0.193 nan 8.290 nan 0.000 0.543 234 F N 1.908 121.475 119.950 -0.639 0.000 2.171 234 F HA 0.081 4.620 4.527 0.020 0.000 0.300 234 F C 3.005 178.683 175.800 -0.204 0.000 1.090 234 F CA 0.247 57.986 58.000 -0.434 0.000 1.293 234 F CB -0.980 37.963 39.000 -0.095 0.000 1.013 234 F HN 0.255 nan 8.300 nan 0.000 0.486 235 A N 0.033 122.865 122.820 0.021 0.000 1.933 235 A HA -0.204 4.127 4.320 0.017 0.000 0.218 235 A C 2.271 179.853 177.584 -0.004 0.000 1.175 235 A CA 1.592 53.653 52.037 0.040 0.000 0.628 235 A CB -0.643 18.362 19.000 0.010 0.000 0.814 235 A HN 0.345 nan 8.150 nan 0.000 0.444 236 K N -1.386 118.938 120.400 -0.128 0.000 2.097 236 K HA -0.109 4.221 4.320 0.017 0.000 0.205 236 K C 0.506 177.138 176.600 0.054 0.000 1.050 236 K CA 0.712 56.945 56.287 -0.090 0.000 0.938 236 K CB -0.159 32.222 32.500 -0.199 0.000 0.718 236 K HN 0.581 nan 8.250 nan 0.000 0.442 240 E N 1.279 121.551 120.200 0.121 0.000 2.153 240 E HA -0.161 4.200 4.350 0.017 0.000 0.194 240 E C 1.343 178.000 176.600 0.094 0.000 0.988 240 E CA 1.281 57.744 56.400 0.105 0.000 0.811 240 E CB 0.099 29.875 29.700 0.127 0.000 0.746 240 E HN 0.349 nan 8.360 nan 0.000 0.466 241 Q N -0.785 119.087 119.800 0.120 0.000 2.451 241 Q HA 0.036 4.387 4.340 0.017 0.000 0.206 241 Q C 0.851 176.900 176.000 0.081 0.000 0.947 241 Q CA 0.509 56.372 55.803 0.099 0.000 0.937 241 Q CB 0.782 29.597 28.738 0.127 0.000 1.025 241 Q HN 0.417 nan 8.270 nan 0.000 0.511 242 G N 0.487 109.337 108.800 0.083 0.000 2.144 242 G HA2 -0.219 3.751 3.960 0.017 0.000 0.218 242 G HA3 -0.219 3.751 3.960 0.017 0.000 0.218 242 G C 0.107 175.061 174.900 0.091 0.000 0.988 242 G CA -0.151 44.992 45.100 0.072 0.000 0.659 242 G HN 0.191 nan 8.290 nan 0.000 0.522 243 V N 1.265 121.244 119.914 0.108 0.000 2.655 243 V HA 0.186 4.316 4.120 0.017 0.000 0.300 243 V C 1.311 177.480 176.094 0.125 0.000 1.044 243 V CA 0.703 63.080 62.300 0.130 0.000 1.095 243 V CB 1.288 33.188 31.823 0.127 0.000 0.952 243 V HN 0.341 nan 8.190 nan 0.000 0.485 244 D N 2.944 123.448 120.400 0.174 0.000 2.271 244 D HA 0.163 4.813 4.640 0.017 0.000 0.206 244 D C 0.225 176.571 176.300 0.077 0.000 0.967 244 D CA 0.831 54.926 54.000 0.159 0.000 0.867 244 D CB 0.959 41.912 40.800 0.254 0.000 0.960 244 D HN 0.357 nan 8.370 nan 0.000 0.509 245 L N 0.267 121.503 121.223 0.020 0.000 2.545 245 L HA 0.373 4.723 4.340 0.017 0.000 0.258 245 L C -1.905 174.854 176.870 -0.185 0.000 0.942 245 L CA -0.557 54.159 54.840 -0.206 0.000 0.855 245 L CB 2.597 44.264 42.059 -0.654 0.000 1.374 245 L HN -0.286 nan 8.230 nan 0.000 0.411 246 I N 3.280 123.750 120.570 -0.168 0.000 2.362 246 I HA 0.283 4.463 4.170 0.017 0.000 0.289 246 I C -0.916 175.057 176.117 -0.241 0.000 0.994 246 I CA -0.446 60.772 61.300 -0.136 0.000 1.158 246 I CB 1.567 39.531 38.000 -0.060 0.000 1.315 246 I HN 0.533 nan 8.210 nan 0.000 0.451 247 D N 6.667 126.886 120.400 -0.300 0.000 2.339 247 D HA 0.155 4.805 4.640 0.017 0.000 0.241 247 D C -0.748 175.332 176.300 -0.366 0.000 1.183 247 D CA -0.229 53.461 54.000 -0.517 0.000 0.859 247 D CB 0.765 41.246 40.800 -0.532 0.000 1.067 247 D HN 0.394 nan 8.370 nan 0.000 0.484 248 C N 4.227 123.330 119.300 -0.327 0.000 2.135 248 C HA 0.457 4.928 4.460 0.017 0.000 0.345 248 C C 0.970 175.867 174.990 -0.156 0.000 1.067 248 C CA -0.600 58.297 59.018 -0.202 0.000 1.517 248 C CB -1.190 26.492 27.740 -0.098 0.000 1.923 248 C HN 0.587 nan 8.230 nan 0.000 0.466 249 S N 2.034 117.639 115.700 -0.160 0.000 2.623 249 S HA 0.874 5.354 4.470 0.017 0.000 0.287 249 S C 0.058 174.617 174.600 -0.068 0.000 1.123 249 S CA 0.021 58.197 58.200 -0.040 0.000 1.016 249 S CB 1.242 64.505 63.200 0.106 0.000 1.233 249 S HN 1.011 nan 8.310 nan 0.000 0.512 250 S N -1.259 114.492 115.700 0.084 0.000 2.595 250 S HA 0.655 5.135 4.470 0.017 0.000 0.270 250 S C 0.015 174.789 174.600 0.290 0.000 1.145 250 S CA -0.064 58.164 58.200 0.045 0.000 0.825 250 S CB 0.338 63.614 63.200 0.127 0.000 1.107 250 S HN 2.261 nan 8.310 nan 0.000 0.461 251 G N 0.799 109.796 108.800 0.330 0.000 2.750 251 G HA2 0.327 4.297 3.960 0.017 0.000 0.228 251 G HA3 0.327 4.297 3.960 0.017 0.000 0.228 251 G C 0.649 175.738 174.900 0.314 0.000 1.367 251 G CA 1.242 46.588 45.100 0.411 0.000 0.871 251 G HN 2.627 nan 8.290 nan 0.000 0.560 252 A N -3.001 119.955 122.820 0.225 0.000 3.201 252 A HA -0.066 4.265 4.320 0.017 0.000 0.260 252 A C 1.805 179.439 177.584 0.083 0.000 1.222 252 A CA 1.855 53.965 52.037 0.121 0.000 1.124 252 A CB -1.751 17.243 19.000 -0.011 0.000 1.155 252 A HN 2.439 nan 8.150 nan 0.000 0.924 253 L N -0.382 120.891 121.223 0.083 0.000 2.072 253 L HA 0.350 4.700 4.340 0.017 0.000 0.205 253 L C 1.013 177.955 176.870 0.120 0.000 1.079 253 L CA 2.559 57.340 54.840 -0.100 0.000 0.752 253 L CB 0.304 42.200 42.059 -0.273 0.000 0.906 253 L HN 1.258 nan 8.230 nan 0.000 0.436 254 V N -5.205 114.763 119.914 0.089 0.000 3.206 254 V HA 0.434 4.565 4.120 0.017 0.000 0.305 254 V C -0.546 175.483 176.094 -0.108 0.000 1.257 254 V CA -1.162 61.062 62.300 -0.127 0.000 1.057 254 V CB 0.992 32.739 31.823 -0.126 0.000 1.075 254 V HN 0.060 nan 8.190 nan 0.000 0.443 255 H N 1.326 120.314 119.070 -0.135 0.000 2.928 255 H HA 0.716 5.283 4.556 0.018 0.000 0.338 255 H C 0.340 175.670 175.328 0.003 0.000 1.047 255 H CA 1.053 57.077 56.048 -0.040 0.000 1.435 255 H CB 1.319 31.018 29.762 -0.105 0.000 1.428 255 H HN 1.218 nan 8.280 nan 0.000 0.590 256 A N 3.162 126.076 122.820 0.156 0.000 2.612 256 A HA 0.254 4.584 4.320 0.017 0.000 0.293 256 A C -1.029 176.579 177.584 0.039 0.000 1.075 256 A CA -0.950 51.150 52.037 0.104 0.000 0.680 256 A CB 1.443 20.536 19.000 0.156 0.000 1.279 256 A HN 0.565 nan 8.150 nan 0.000 0.411 257 D N 1.367 121.777 120.400 0.017 0.000 2.325 257 D HA 0.477 5.127 4.640 0.017 0.000 0.251 257 D C -0.580 175.648 176.300 -0.120 0.000 1.196 257 D CA 0.801 54.783 54.000 -0.030 0.000 0.866 257 D CB 0.761 41.559 40.800 -0.002 0.000 1.101 257 D HN 0.398 nan 8.370 nan 0.000 0.476 258 I N 2.298 122.753 120.570 -0.192 0.000 2.418 258 I HA 0.109 4.289 4.170 0.017 0.000 0.287 258 I C 0.146 176.135 176.117 -0.213 0.000 1.008 258 I CA -0.959 60.124 61.300 -0.363 0.000 1.104 258 I CB 1.716 39.426 38.000 -0.485 0.000 1.264 258 I HN 0.058 nan 8.210 nan 0.000 0.438 259 N N 6.382 125.011 118.700 -0.118 0.000 2.402 259 N HA 0.218 4.969 4.740 0.017 0.000 0.252 259 N C -1.024 174.422 175.510 -0.106 0.000 1.118 259 N CA -0.036 53.013 53.050 -0.002 0.000 0.945 259 N CB 0.748 39.329 38.487 0.157 0.000 1.147 259 N HN 0.284 nan 8.380 nan 0.000 0.495 260 V N 5.082 124.825 119.914 -0.286 0.000 2.481 260 V HA 0.656 4.786 4.120 0.017 0.000 0.286 260 V C -0.226 175.704 176.094 -0.274 0.000 1.042 260 V CA -0.356 61.495 62.300 -0.749 0.000 0.928 260 V CB 0.088 31.461 31.823 -0.751 0.000 0.986 260 V HN 0.608 nan 8.190 nan 0.000 0.462 261 F N 2.906 122.688 119.950 -0.279 0.000 2.807 261 F HA 0.692 5.230 4.527 0.018 0.000 0.316 261 F C -3.268 172.582 175.800 0.082 0.000 1.162 261 F CA -2.985 54.981 58.000 -0.055 0.000 0.910 261 F CB 0.789 39.781 39.000 -0.014 0.000 1.314 261 F HN 0.228 nan 8.300 nan 0.000 0.454 262 P HA 0.284 nan 4.420 nan 0.000 0.262 262 P C 0.584 178.050 177.300 0.276 0.000 1.199 262 P CA 1.762 65.008 63.100 0.243 0.000 0.763 262 P CB 0.492 32.315 31.700 0.205 0.000 0.790 263 G N 3.238 112.122 108.800 0.140 0.000 2.160 263 G HA2 -0.334 3.636 3.960 0.017 0.000 0.251 263 G HA3 -0.334 3.636 3.960 0.017 0.000 0.251 263 G C 0.666 175.520 174.900 -0.077 0.000 1.008 263 G CA 0.456 45.593 45.100 0.062 0.000 0.724 263 G HN 0.685 nan 8.290 nan 0.000 0.514 264 Y N -1.277 118.674 120.300 -0.582 0.000 2.569 264 Y HA 0.174 4.734 4.550 0.017 0.000 0.293 264 Y C 2.067 177.691 175.900 -0.459 0.000 1.144 264 Y CA 1.611 59.093 58.100 -1.030 0.000 1.321 264 Y CB 0.095 37.657 38.460 -1.497 0.000 0.982 264 Y HN 0.416 nan 8.280 nan 0.000 0.558 265 Q N -0.147 119.233 119.800 -0.701 0.000 2.247 265 Q HA 0.144 4.494 4.340 0.017 0.000 0.211 265 Q C 1.752 177.546 176.000 -0.343 0.000 0.861 265 Q CA 0.048 55.542 55.803 -0.515 0.000 0.949 265 Q CB 0.793 29.300 28.738 -0.385 0.000 1.115 265 Q HN 0.427 nan 8.270 nan 0.000 0.507 266 V N 0.878 120.630 119.914 -0.269 0.000 2.490 266 V HA -0.266 3.864 4.120 0.017 0.000 0.250 266 V C 2.383 178.378 176.094 -0.165 0.000 1.061 266 V CA 2.242 64.453 62.300 -0.149 0.000 1.064 266 V CB -0.511 31.272 31.823 -0.067 0.000 0.670 266 V HN 0.494 nan 8.190 nan 0.000 0.461 267 S N 0.021 115.554 115.700 -0.277 0.000 2.399 267 S HA -0.195 4.285 4.470 0.017 0.000 0.231 267 S C 1.912 176.408 174.600 -0.174 0.000 1.022 267 S CA 1.503 59.560 58.200 -0.239 0.000 0.983 267 S CB -0.839 62.193 63.200 -0.281 0.000 0.803 267 S HN 0.582 nan 8.310 nan 0.000 0.480 268 F N 2.253 122.164 119.950 -0.064 0.000 2.146 268 F HA 0.090 4.628 4.527 0.018 0.000 0.298 268 F C 3.038 178.784 175.800 -0.090 0.000 1.096 268 F CA 0.514 58.460 58.000 -0.090 0.000 1.275 268 F CB -0.649 38.268 39.000 -0.138 0.000 1.008 268 F HN 0.324 nan 8.300 nan 0.000 0.480 269 A N 0.878 123.740 122.820 0.070 0.000 1.933 269 A HA -0.235 4.096 4.320 0.017 0.000 0.218 269 A C 2.105 179.686 177.584 -0.006 0.000 1.175 269 A CA 1.909 53.946 52.037 -0.001 0.000 0.628 269 A CB -0.891 18.085 19.000 -0.041 0.000 0.814 269 A HN 0.589 nan 8.150 nan 0.000 0.444 270 E N 0.012 120.205 120.200 -0.011 0.000 2.107 270 E HA -0.169 4.191 4.350 0.017 0.000 0.191 270 E C 1.815 178.414 176.600 -0.003 0.000 0.982 270 E CA 1.210 57.604 56.400 -0.011 0.000 0.809 270 E CB -0.291 29.399 29.700 -0.017 0.000 0.756 270 E HN 0.579 nan 8.360 nan 0.000 0.459 271 K N 0.598 121.005 120.400 0.011 0.000 2.062 271 K HA 0.000 4.331 4.320 0.017 0.000 0.205 271 K C 2.193 178.796 176.600 0.005 0.000 1.051 271 K CA 1.233 57.528 56.287 0.013 0.000 0.941 271 K CB -0.069 32.453 32.500 0.037 0.000 0.719 271 K HN 0.167 nan 8.250 nan 0.000 0.440 272 I N 0.647 121.224 120.570 0.013 0.000 2.315 272 I HA -0.241 3.939 4.170 0.017 0.000 0.248 272 I C 2.656 178.765 176.117 -0.013 0.000 1.117 272 I CA 0.919 62.217 61.300 -0.004 0.000 1.404 272 I CB -0.142 37.859 38.000 0.001 0.000 1.071 272 I HN 0.141 nan 8.210 nan 0.000 0.419 273 R N 0.949 121.442 120.500 -0.012 0.000 2.073 273 R HA -0.238 4.113 4.340 0.017 0.000 0.234 273 R C 2.263 178.556 176.300 -0.012 0.000 1.134 273 R CA 1.980 58.071 56.100 -0.015 0.000 0.952 273 R CB -0.148 30.143 30.300 -0.015 0.000 0.850 273 R HN 0.359 nan 8.270 nan 0.000 0.433 274 E N -0.097 120.096 120.200 -0.011 0.000 2.046 274 E HA -0.195 4.165 4.350 0.017 0.000 0.190 274 E C 1.939 178.529 176.600 -0.017 0.000 0.982 274 E CA 1.164 57.557 56.400 -0.012 0.000 0.800 274 E CB 0.146 29.840 29.700 -0.010 0.000 0.756 274 E HN 0.461 nan 8.360 nan 0.000 0.449 275 Q N -0.739 119.048 119.800 -0.023 0.000 2.269 275 Q HA 0.042 4.392 4.340 0.017 0.000 0.201 275 Q C 1.548 177.522 176.000 -0.042 0.000 0.946 275 Q CA 0.935 56.718 55.803 -0.034 0.000 0.877 275 Q CB 0.405 29.117 28.738 -0.043 0.000 0.963 275 Q HN 0.226 nan 8.270 nan 0.000 0.472 276 A N 0.555 123.352 122.820 -0.038 0.000 2.390 276 A HA 0.091 4.421 4.320 0.017 0.000 0.232 276 A C -0.022 177.551 177.584 -0.018 0.000 1.233 276 A CA 0.220 52.234 52.037 -0.038 0.000 0.907 276 A CB 0.163 19.137 19.000 -0.043 0.000 0.967 276 A HN 0.341 nan 8.150 nan 0.000 0.512 280 T N -0.698 113.808 114.554 -0.080 0.000 2.906 280 T HA 0.842 5.202 4.350 0.017 0.000 0.295 280 T C 0.103 174.736 174.700 -0.112 0.000 1.075 280 T CA -0.188 61.843 62.100 -0.114 0.000 1.005 280 T CB 1.873 70.692 68.868 -0.082 0.000 1.136 280 T HN 1.976 nan 8.240 nan 0.000 0.498 281 G N 0.053 108.734 108.800 -0.199 0.000 2.416 281 G HA2 0.662 4.632 3.960 0.017 0.000 0.324 281 G HA3 0.662 4.632 3.960 0.017 0.000 0.324 281 G C -0.427 174.330 174.900 -0.237 0.000 1.194 281 G CA -0.825 44.165 45.100 -0.184 0.000 0.922 281 G HN 1.092 nan 8.290 nan 0.000 0.467 282 A N 1.381 124.166 122.820 -0.058 0.000 2.306 282 A HA 0.833 5.163 4.320 0.017 0.000 0.314 282 A C -0.558 177.006 177.584 -0.033 0.000 1.164 282 A CA -0.753 51.245 52.037 -0.065 0.000 0.822 282 A CB 1.806 20.797 19.000 -0.014 0.000 1.130 282 A HN 1.568 nan 8.150 nan 0.000 0.496 283 V N 1.132 120.994 119.914 -0.086 0.000 3.048 283 V HA 0.839 4.969 4.120 0.017 0.000 0.303 283 V C 0.049 176.088 176.094 -0.092 0.000 1.214 283 V CA 0.979 63.261 62.300 -0.030 0.000 0.984 283 V CB 1.948 33.744 31.823 -0.044 0.000 1.054 283 V HN 2.597 nan 8.190 nan 0.000 0.430 287 T N -0.554 114.027 114.554 0.046 0.000 3.058 287 T HA 0.363 4.723 4.350 0.017 0.000 0.278 287 T C -0.318 174.529 174.700 0.245 0.000 0.974 287 T CA 0.029 62.155 62.100 0.042 0.000 0.893 287 T CB -0.187 68.717 68.868 0.059 0.000 1.138 287 T HN 0.668 nan 8.240 nan 0.000 0.529 288 D N -1.276 119.309 120.400 0.308 0.000 2.602 288 D HA 0.543 5.194 4.640 0.017 0.000 0.236 288 D C 1.293 177.782 176.300 0.315 0.000 1.209 288 D CA -0.627 53.591 54.000 0.363 0.000 0.831 288 D CB 0.746 41.662 40.800 0.193 0.000 1.478 288 D HN -0.083 nan 8.370 nan 0.000 0.438 289 G N 0.024 108.927 108.800 0.171 0.000 2.432 289 G HA2 -0.093 3.877 3.960 0.017 0.000 0.219 289 G HA3 -0.093 3.877 3.960 0.017 0.000 0.219 289 G C 0.626 175.578 174.900 0.086 0.000 1.135 289 G CA 0.571 45.723 45.100 0.086 0.000 0.767 289 G HN 0.464 nan 8.290 nan 0.000 0.550 293 E N 1.060 121.278 120.200 0.030 0.000 2.072 293 E HA -0.168 4.192 4.350 0.017 0.000 0.191 293 E C 1.782 178.396 176.600 0.023 0.000 0.985 293 E CA 1.709 58.118 56.400 0.015 0.000 0.801 293 E CB -0.076 29.640 29.700 0.026 0.000 0.750 293 E HN 0.509 nan 8.360 nan 0.000 0.452 294 E N 0.512 120.731 120.200 0.033 0.000 2.077 294 E HA -0.188 4.173 4.350 0.017 0.000 0.193 294 E C 2.159 178.775 176.600 0.026 0.000 0.989 294 E CA 1.288 57.706 56.400 0.030 0.000 0.800 294 E CB -0.266 29.456 29.700 0.037 0.000 0.746 294 E HN 0.430 nan 8.360 nan 0.000 0.452 295 I N 0.757 121.345 120.570 0.029 0.000 2.163 295 I HA -0.317 3.863 4.170 0.017 0.000 0.243 295 I C 2.598 178.725 176.117 0.017 0.000 1.085 295 I CA 0.923 62.237 61.300 0.023 0.000 1.347 295 I CB -0.228 37.790 38.000 0.029 0.000 1.044 295 I HN 0.118 nan 8.210 nan 0.000 0.408 296 L N -0.347 120.885 121.223 0.015 0.000 2.027 296 L HA -0.192 4.158 4.340 0.017 0.000 0.206 296 L C 2.684 179.560 176.870 0.010 0.000 1.074 296 L CA 1.124 55.970 54.840 0.010 0.000 0.745 296 L CB -0.670 41.389 42.059 0.001 0.000 0.898 296 L HN 0.280 nan 8.230 nan 0.000 0.433 297 Q N 0.016 119.823 119.800 0.013 0.000 2.167 297 Q HA -0.150 4.200 4.340 0.017 0.000 0.202 297 Q C 1.395 177.402 176.000 0.013 0.000 0.970 297 Q CA 1.249 57.060 55.803 0.014 0.000 0.855 297 Q CB -0.370 28.379 28.738 0.017 0.000 0.911 297 Q HN 0.614 nan 8.270 nan 0.000 0.438 298 N N -0.475 118.233 118.700 0.013 0.000 2.383 298 N HA 0.079 4.829 4.740 0.017 0.000 0.192 298 N C 0.365 175.880 175.510 0.007 0.000 1.141 298 N CA 0.239 53.295 53.050 0.010 0.000 0.851 298 N CB 0.413 38.907 38.487 0.012 0.000 0.976 298 N HN 0.298 nan 8.380 nan 0.000 0.465 299 G N 1.475 110.279 108.800 0.007 0.000 2.221 299 G HA2 -0.329 3.641 3.960 0.017 0.000 0.265 299 G HA3 -0.329 3.641 3.960 0.017 0.000 0.265 299 G C 0.867 175.768 174.900 0.001 0.000 1.041 299 G CA 0.095 45.197 45.100 0.004 0.000 0.807 299 G HN 0.422 nan 8.290 nan 0.000 0.502 300 R N -0.407 120.094 120.500 0.001 0.000 2.210 300 R HA 0.528 4.878 4.340 0.017 0.000 0.203 300 R C 1.133 177.428 176.300 -0.009 0.000 1.010 300 R CA 1.205 57.303 56.100 -0.005 0.000 1.008 300 R CB 0.347 30.645 30.300 -0.004 0.000 0.923 300 R HN 1.005 nan 8.270 nan 0.000 0.469 301 A N 0.136 122.954 122.820 -0.003 0.000 2.586 301 A HA 0.334 4.664 4.320 0.017 0.000 0.290 301 A C -1.280 176.307 177.584 0.005 0.000 1.086 301 A CA -0.752 51.282 52.037 -0.005 0.000 0.665 301 A CB 1.165 20.165 19.000 -0.001 0.000 1.279 301 A HN 0.001 nan 8.150 nan 0.000 0.423 302 D N -0.630 119.774 120.400 0.006 0.000 2.380 302 D HA 0.356 5.006 4.640 0.017 0.000 0.212 302 D C -0.051 176.270 176.300 0.036 0.000 1.021 302 D CA 0.637 54.645 54.000 0.014 0.000 0.884 302 D CB 0.373 41.174 40.800 0.002 0.000 1.001 302 D HN 0.350 nan 8.370 nan 0.000 0.506 303 L N 1.023 122.289 121.223 0.072 0.000 2.388 303 L HA 0.437 4.787 4.340 0.017 0.000 0.264 303 L C -1.138 175.850 176.870 0.197 0.000 0.998 303 L CA -1.006 53.907 54.840 0.121 0.000 0.817 303 L CB 2.693 44.858 42.059 0.177 0.000 1.338 303 L HN -0.143 nan 8.230 nan 0.000 0.414 304 I N 2.206 122.866 120.570 0.150 0.000 2.328 304 I HA 0.302 4.482 4.170 0.017 0.000 0.287 304 I C -0.483 175.758 176.117 0.208 0.000 1.012 304 I CA -0.243 61.164 61.300 0.178 0.000 1.195 304 I CB 0.876 38.935 38.000 0.099 0.000 1.350 304 I HN 0.273 nan 8.210 nan 0.000 0.464 305 F N 6.381 126.334 119.950 0.006 0.000 2.404 305 F HA 0.446 4.982 4.527 0.016 0.000 0.345 305 F C 0.508 176.299 175.800 -0.015 0.000 1.110 305 F CA -0.441 57.569 58.000 0.016 0.000 1.130 305 F CB 0.989 40.000 39.000 0.019 0.000 1.129 305 F HN 0.153 nan 8.300 nan 0.000 0.500 306 I N 3.015 123.637 120.570 0.087 0.000 2.418 306 I HA 0.343 4.523 4.170 0.017 0.000 0.287 306 I C 0.602 176.725 176.117 0.011 0.000 1.008 306 I CA -0.211 61.062 61.300 -0.045 0.000 1.104 306 I CB 1.049 38.887 38.000 -0.270 0.000 1.264 306 I HN 0.695 nan 8.210 nan 0.000 0.438 307 G N 5.632 114.450 108.800 0.030 0.000 2.529 307 G HA2 0.104 4.074 3.960 0.017 0.000 0.220 307 G HA3 0.104 4.074 3.960 0.017 0.000 0.220 307 G C 1.227 176.155 174.900 0.047 0.000 1.976 307 G CA -0.025 45.121 45.100 0.076 0.000 0.789 307 G HN 0.496 nan 8.290 nan 0.000 0.695 308 R N 0.300 120.830 120.500 0.050 0.000 2.127 308 R HA -0.055 4.295 4.340 0.017 0.000 0.238 308 R C 2.340 178.649 176.300 0.014 0.000 1.134 308 R CA 1.443 57.571 56.100 0.047 0.000 0.975 308 R CB -0.123 30.209 30.300 0.053 0.000 0.865 308 R HN 0.398 nan 8.270 nan 0.000 0.447 309 E N 0.948 121.118 120.200 -0.049 0.000 2.204 309 E HA -0.115 4.245 4.350 0.017 0.000 0.195 309 E C 1.528 178.101 176.600 -0.045 0.000 0.990 309 E CA 0.969 57.322 56.400 -0.079 0.000 0.821 309 E CB -0.073 29.489 29.700 -0.230 0.000 0.750 309 E HN 0.291 nan 8.360 nan 0.000 0.477 310 L N -0.105 121.088 121.223 -0.049 0.000 2.478 310 L HA -0.008 4.342 4.340 0.017 0.000 0.223 310 L C 1.853 178.762 176.870 0.065 0.000 1.140 310 L CA 0.262 55.123 54.840 0.035 0.000 0.842 310 L CB -0.065 42.019 42.059 0.042 0.000 0.953 310 L HN 0.226 nan 8.230 nan 0.000 0.452 311 L N -1.223 120.042 121.223 0.069 0.000 2.209 311 L HA -0.052 4.298 4.340 0.017 0.000 0.207 311 L C 2.512 179.422 176.870 0.066 0.000 1.094 311 L CA 0.725 55.621 54.840 0.092 0.000 0.790 311 L CB -0.289 41.834 42.059 0.107 0.000 0.932 311 L HN 0.187 nan 8.230 nan 0.000 0.447 312 R N -0.466 120.065 120.500 0.053 0.000 2.127 312 R HA -0.017 4.333 4.340 0.017 0.000 0.217 312 R C 0.058 176.381 176.300 0.038 0.000 1.074 312 R CA 0.661 56.787 56.100 0.043 0.000 0.991 312 R CB 0.167 30.493 30.300 0.044 0.000 0.895 312 R HN 0.074 nan 8.270 nan 0.000 0.450 313 D N -0.667 119.771 120.400 0.063 0.000 2.330 313 D HA 0.180 4.830 4.640 0.017 0.000 0.249 313 D C -2.248 174.131 176.300 0.132 0.000 1.306 313 D CA -2.287 51.763 54.000 0.082 0.000 0.956 313 D CB 1.611 42.504 40.800 0.154 0.000 1.261 313 D HN -0.239 nan 8.370 nan 0.000 0.544 314 P HA 0.007 nan 4.420 nan 0.000 0.221 314 P C 0.599 178.191 177.300 0.488 0.000 1.145 314 P CA 0.887 64.075 63.100 0.148 0.000 0.795 314 P CB -0.017 31.663 31.700 -0.034 0.000 0.775 315 F N -2.483 117.567 119.950 0.166 0.000 2.916 315 F HA 0.200 4.737 4.527 0.017 0.000 0.294 315 F C 1.498 177.341 175.800 0.072 0.000 1.189 315 F CA -0.942 57.147 58.000 0.147 0.000 1.369 315 F CB -0.324 38.734 39.000 0.096 0.000 0.961 315 F HN -0.135 nan 8.300 nan 0.000 0.508 316 F N 2.000 122.072 119.950 0.203 0.000 2.147 316 F HA -0.327 4.211 4.527 0.017 0.000 0.301 316 F C 2.217 178.095 175.800 0.130 0.000 1.084 316 F CA 1.680 59.756 58.000 0.126 0.000 1.268 316 F CB -0.240 38.831 39.000 0.118 0.000 1.009 316 F HN 0.083 nan 8.300 nan 0.000 0.486 317 A N 0.709 123.585 122.820 0.092 0.000 1.908 317 A HA -0.246 4.084 4.320 0.017 0.000 0.218 317 A C 2.464 179.993 177.584 -0.091 0.000 1.181 317 A CA 1.866 53.948 52.037 0.075 0.000 0.627 317 A CB -0.926 18.243 19.000 0.281 0.000 0.818 317 A HN 0.517 nan 8.150 nan 0.000 0.445 318 R N -0.902 119.434 120.500 -0.274 0.000 2.066 318 R HA -0.111 4.239 4.340 0.017 0.000 0.232 318 R C 2.129 178.209 176.300 -0.367 0.000 1.131 318 R CA 1.989 57.767 56.100 -0.536 0.000 0.955 318 R CB -0.653 28.910 30.300 -1.229 0.000 0.851 318 R HN 0.483 nan 8.270 nan 0.000 0.432 319 T N 0.781 115.160 114.554 -0.293 0.000 2.720 319 T HA -0.126 4.234 4.350 0.017 0.000 0.268 319 T C 1.814 176.373 174.700 -0.236 0.000 1.037 319 T CA 1.463 63.433 62.100 -0.217 0.000 1.144 319 T CB -0.272 68.527 68.868 -0.115 0.000 0.864 319 T HN 0.463 nan 8.240 nan 0.000 0.444 320 A N 1.279 123.864 122.820 -0.393 0.000 1.930 320 A HA 0.254 4.584 4.320 0.017 0.000 0.217 320 A C 2.638 180.213 177.584 -0.015 0.000 1.175 320 A CA 1.639 53.503 52.037 -0.289 0.000 0.627 320 A CB -1.004 17.658 19.000 -0.562 0.000 0.815 320 A HN 0.499 nan 8.150 nan 0.000 0.443 321 A N -0.188 122.600 122.820 -0.054 0.000 1.902 321 A HA -0.138 4.192 4.320 0.017 0.000 0.217 321 A C 2.114 179.622 177.584 -0.126 0.000 1.181 321 A CA 1.726 53.646 52.037 -0.195 0.000 0.623 321 A CB -0.339 18.333 19.000 -0.547 0.000 0.818 321 A HN 0.343 nan 8.150 nan 0.000 0.443 322 K N -0.148 120.169 120.400 -0.139 0.000 2.057 322 K HA -0.151 4.179 4.320 0.017 0.000 0.207 322 K C 2.138 178.706 176.600 -0.053 0.000 1.049 322 K CA 1.688 57.916 56.287 -0.098 0.000 0.931 322 K CB -0.475 31.958 32.500 -0.111 0.000 0.714 322 K HN 0.701 nan 8.250 nan 0.000 0.440 323 Q N 0.280 120.054 119.800 -0.043 0.000 2.170 323 Q HA -0.052 4.298 4.340 0.017 0.000 0.203 323 Q C 1.741 177.747 176.000 0.011 0.000 0.976 323 Q CA 0.926 56.722 55.803 -0.010 0.000 0.858 323 Q CB -0.027 28.710 28.738 -0.002 0.000 0.907 323 Q HN 0.236 nan 8.270 nan 0.000 0.433 324 L N 0.500 121.738 121.223 0.025 0.000 2.611 324 L HA 0.110 4.460 4.340 0.017 0.000 0.229 324 L C 0.113 176.999 176.870 0.027 0.000 1.137 324 L CA -0.379 54.491 54.840 0.049 0.000 0.901 324 L CB -0.214 41.912 42.059 0.113 0.000 1.098 324 L HN 0.259 nan 8.230 nan 0.000 0.456 325 N N 0.819 119.519 118.700 -0.001 0.000 2.705 325 N HA -0.206 4.545 4.740 0.017 0.000 0.255 325 N C -0.281 175.219 175.510 -0.017 0.000 1.008 325 N CA 1.068 54.111 53.050 -0.012 0.000 0.742 325 N CB -0.668 37.818 38.487 -0.002 0.000 0.906 325 N HN 0.359 nan 8.380 nan 0.000 0.541 326 T N -0.388 114.140 114.554 -0.043 0.000 2.883 326 T HA 0.473 4.834 4.350 0.017 0.000 0.296 326 T C -1.568 173.053 174.700 -0.132 0.000 1.117 326 T CA -0.704 61.358 62.100 -0.062 0.000 1.006 326 T CB 1.087 69.939 68.868 -0.026 0.000 1.191 326 T HN 0.148 nan 8.240 nan 0.000 0.508 327 E N 2.249 122.375 120.200 -0.124 0.000 2.179 327 E HA 0.553 4.913 4.350 0.017 0.000 0.275 327 E C -0.383 176.102 176.600 -0.191 0.000 0.945 327 E CA -0.544 55.777 56.400 -0.132 0.000 0.792 327 E CB 1.935 31.596 29.700 -0.065 0.000 1.125 327 E HN 0.691 nan 8.360 nan 0.000 0.397 328 I N -1.344 119.105 120.570 -0.201 0.000 2.828 328 I HA 0.601 4.781 4.170 0.017 0.000 0.302 328 I C -2.530 173.563 176.117 -0.041 0.000 1.101 328 I CA -2.691 58.495 61.300 -0.190 0.000 1.031 328 I CB 1.681 39.449 38.000 -0.387 0.000 1.231 328 I HN 0.104 nan 8.210 nan 0.000 0.427 329 P HA 0.362 nan 4.420 nan 0.000 0.271 329 P C -0.717 176.561 177.300 -0.037 0.000 1.216 329 P CA -0.132 62.949 63.100 -0.031 0.000 0.776 329 P CB 0.882 32.553 31.700 -0.048 0.000 0.881 330 A N 4.544 127.294 122.820 -0.116 0.000 2.282 330 A HA 0.652 4.982 4.320 0.017 0.000 0.319 330 A C -2.307 174.940 177.584 -0.562 0.000 1.121 330 A CA -1.655 50.116 52.037 -0.443 0.000 0.836 330 A CB -0.208 18.582 19.000 -0.349 0.000 1.146 330 A HN 0.422 nan 8.150 nan 0.000 0.494 331 P HA 0.022 nan 4.420 nan 0.000 0.268 331 P C 1.080 178.061 177.300 -0.532 0.000 1.205 331 P CA -0.060 62.641 63.100 -0.664 0.000 0.771 331 P CB 0.961 32.118 31.700 -0.905 0.000 0.858 332 V N 3.259 122.962 119.914 -0.351 0.000 2.380 332 V HA -0.320 3.810 4.120 0.017 0.000 0.251 332 V C 2.182 178.143 176.094 -0.220 0.000 1.063 332 V CA 2.240 64.397 62.300 -0.239 0.000 1.055 332 V CB -0.911 30.811 31.823 -0.167 0.000 0.657 332 V HN 0.501 nan 8.190 nan 0.000 0.455 333 Q N -0.922 118.700 119.800 -0.297 0.000 2.291 333 Q HA -0.118 4.232 4.340 0.017 0.000 0.206 333 Q C 1.197 177.226 176.000 0.048 0.000 0.976 333 Q CA 1.510 57.209 55.803 -0.173 0.000 0.875 333 Q CB -0.150 28.441 28.738 -0.244 0.000 0.927 333 Q HN 0.838 nan 8.270 nan 0.000 0.450 334 Y N -0.327 119.816 120.300 -0.261 0.000 2.636 334 Y HA 0.253 4.813 4.550 0.017 0.000 0.260 334 Y C 0.966 176.747 175.900 -0.199 0.000 1.177 334 Y CA -0.873 57.073 58.100 -0.258 0.000 1.209 334 Y CB -0.127 38.019 38.460 -0.523 0.000 1.166 334 Y HN 0.188 nan 8.280 nan 0.000 0.531 335 E N 0.516 120.700 120.200 -0.026 0.000 2.160 335 E HA -0.203 4.158 4.350 0.017 0.000 0.195 335 E C 1.506 178.143 176.600 0.061 0.000 0.991 335 E CA 1.057 57.455 56.400 -0.003 0.000 0.810 335 E CB -0.015 29.666 29.700 -0.031 0.000 0.742 335 E HN 0.417 nan 8.360 nan 0.000 0.466 336 R N -0.542 119.998 120.500 0.068 0.000 2.299 336 R HA 0.019 4.369 4.340 0.017 0.000 0.197 336 R C 1.881 178.239 176.300 0.098 0.000 0.971 336 R CA 0.633 56.775 56.100 0.070 0.000 1.030 336 R CB 0.338 30.669 30.300 0.052 0.000 0.932 336 R HN 0.132 nan 8.270 nan 0.000 0.477 337 G N -0.856 108.037 108.800 0.155 0.000 2.780 337 G HA2 -0.028 3.942 3.960 0.017 0.000 0.198 337 G HA3 -0.028 3.942 3.960 0.017 0.000 0.198 337 G C -0.153 174.928 174.900 0.302 0.000 1.067 337 G CA -0.433 44.783 45.100 0.193 0.000 0.765 337 G HN 0.020 nan 8.290 nan 0.000 0.581 338 W N 0.000 121.323 121.300 0.039 0.000 2.388 338 W HA 0.000 4.670 4.660 0.017 0.000 0.303 338 W CA 0.000 57.359 57.345 0.024 0.000 1.226 338 W CB 0.000 29.473 29.460 0.022 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535