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 3ae9_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.309 177.300 0.015 0.000 1.155 9 P CA 0.000 63.109 63.100 0.015 0.000 0.800 9 P CB 0.000 31.709 31.700 0.016 0.000 0.726 10 R N 1.773 122.284 120.500 0.018 0.000 2.338 10 R HA 0.684 5.023 4.340 -0.001 0.000 0.317 10 R C -0.248 176.067 176.300 0.024 0.000 0.968 10 R CA -0.303 55.806 56.100 0.016 0.000 0.849 10 R CB 1.145 31.453 30.300 0.013 0.000 1.128 10 R HN 0.369 nan 8.270 nan 0.000 0.448 11 I N 2.588 123.169 120.570 0.018 0.000 2.312 11 I HA 0.297 4.467 4.170 -0.001 0.000 0.290 11 I C -0.030 176.088 176.117 0.002 0.000 1.008 11 I CA -0.809 60.507 61.300 0.026 0.000 1.226 11 I CB 1.347 39.362 38.000 0.026 0.000 1.371 11 I HN 0.319 nan 8.210 nan 0.000 0.468 12 K N 6.497 126.903 120.400 0.010 0.000 2.138 12 K HA 0.473 4.792 4.320 -0.001 0.000 0.263 12 K C -0.942 175.572 176.600 -0.143 0.000 0.965 12 K CA -0.546 55.675 56.287 -0.110 0.000 0.868 12 K CB 1.116 33.524 32.500 -0.153 0.000 1.083 12 K HN 0.342 nan 8.250 nan 0.000 0.443 13 K N 3.155 123.395 120.400 -0.268 0.000 2.185 13 K HA 0.381 4.700 4.320 -0.001 0.000 0.269 13 K C -1.049 175.324 176.600 -0.378 0.000 0.987 13 K CA -0.439 55.744 56.287 -0.174 0.000 0.865 13 K CB 0.943 33.384 32.500 -0.099 0.000 1.090 13 K HN 0.351 nan 8.250 nan 0.000 0.450 14 F N 1.470 121.456 119.950 0.061 0.000 2.496 14 F HA 0.358 4.885 4.527 -0.001 0.000 0.341 14 F C 0.014 175.853 175.800 0.066 0.000 1.134 14 F CA -0.869 57.175 58.000 0.074 0.000 0.968 14 F CB 1.756 40.822 39.000 0.110 0.000 1.205 14 F HN 0.490 nan 8.300 nan 0.000 0.436 15 A N 5.763 128.672 122.820 0.148 0.000 2.269 15 A HA 0.807 5.126 4.320 -0.001 0.000 0.302 15 A C -0.528 177.081 177.584 0.041 0.000 1.266 15 A CA -0.344 51.727 52.037 0.056 0.000 0.894 15 A CB 0.077 19.084 19.000 0.012 0.000 1.147 15 A HN 0.749 nan 8.150 nan 0.000 0.537 16 I N 1.715 122.308 120.570 0.040 0.000 2.569 16 I HA 0.216 4.385 4.170 -0.001 0.000 0.296 16 I C -0.594 175.500 176.117 -0.038 0.000 1.028 16 I CA -0.807 60.511 61.300 0.030 0.000 1.082 16 I CB 1.925 40.042 38.000 0.195 0.000 1.264 16 I HN 0.743 nan 8.210 nan 0.000 0.429 17 Y N 6.302 126.445 120.300 -0.261 0.000 2.526 17 Y HA 0.262 4.811 4.550 -0.001 0.000 0.330 17 Y C -0.251 175.604 175.900 -0.074 0.000 1.156 17 Y CA 0.220 58.188 58.100 -0.218 0.000 1.419 17 Y CB 0.309 38.622 38.460 -0.244 0.000 1.250 17 Y HN 0.406 nan 8.280 nan 0.000 0.540 18 R N 5.674 125.803 120.500 -0.618 0.000 2.574 18 R HA 0.255 4.595 4.340 -0.001 0.000 0.288 18 R C -2.172 173.767 176.300 -0.601 0.000 1.004 18 R CA -0.904 54.918 56.100 -0.464 0.000 0.895 18 R CB 1.686 31.791 30.300 -0.325 0.000 1.191 18 R HN 0.909 nan 8.270 nan 0.000 0.444 19 W N 2.393 123.419 121.300 -0.456 0.000 3.405 19 W HA 0.245 4.904 4.660 -0.001 0.000 0.329 19 W C -1.567 174.882 176.519 -0.117 0.000 1.142 19 W CA -0.512 56.649 57.345 -0.307 0.000 1.235 19 W CB 1.553 30.872 29.460 -0.236 0.000 1.341 19 W HN 0.490 nan 8.180 nan 0.000 0.481 20 D N 7.124 127.063 120.400 -0.769 0.000 2.381 20 D HA 0.433 5.073 4.640 -0.001 0.000 0.235 20 D C -1.276 174.311 176.300 -1.187 0.000 1.068 20 D CA -2.155 51.415 54.000 -0.717 0.000 0.832 20 D CB 2.685 43.272 40.800 -0.356 0.000 1.101 20 D HN 0.091 nan 8.370 nan 0.000 0.515 21 P HA -0.027 nan 4.420 nan 0.000 0.229 21 P C 0.218 177.281 177.300 -0.394 0.000 1.160 21 P CA 0.666 63.219 63.100 -0.910 0.000 0.777 21 P CB 0.582 32.011 31.700 -0.451 0.000 0.814 22 D N -0.265 119.947 120.400 -0.313 0.000 2.305 22 D HA -0.016 4.623 4.640 -0.001 0.000 0.206 22 D C 0.932 177.143 176.300 -0.149 0.000 0.974 22 D CA 0.397 54.293 54.000 -0.173 0.000 0.871 22 D CB 0.295 41.017 40.800 -0.129 0.000 0.947 22 D HN 0.246 nan 8.370 nan 0.000 0.516 23 K N 1.864 122.147 120.400 -0.195 0.000 2.368 23 K HA 0.061 4.380 4.320 -0.001 0.000 0.282 23 K C -0.472 176.071 176.600 -0.096 0.000 1.035 23 K CA 0.041 56.249 56.287 -0.132 0.000 0.973 23 K CB 0.664 33.082 32.500 -0.137 0.000 0.957 23 K HN -0.232 nan 8.250 nan 0.000 0.474 24 T N 3.086 117.611 114.554 -0.050 0.000 2.761 24 T HA 0.128 4.478 4.350 -0.001 0.000 0.287 24 T C 0.657 175.359 174.700 0.003 0.000 0.931 24 T CA 0.619 62.707 62.100 -0.019 0.000 1.164 24 T CB 0.300 69.161 68.868 -0.011 0.000 0.876 24 T HN 0.845 nan 8.240 nan 0.000 0.534 25 G N 3.440 112.257 108.800 0.028 0.000 2.350 25 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.298 25 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.298 25 G C -0.259 174.692 174.900 0.085 0.000 1.037 25 G CA -0.170 44.969 45.100 0.066 0.000 1.074 25 G HN 0.845 nan 8.290 nan 0.000 0.511 26 D N 0.421 120.877 120.400 0.093 0.000 2.256 26 D HA 0.493 5.132 4.640 -0.001 0.000 0.250 26 D C 0.850 177.336 176.300 0.311 0.000 1.093 26 D CA -0.418 53.653 54.000 0.119 0.000 0.882 26 D CB 0.532 41.295 40.800 -0.061 0.000 1.185 26 D HN 0.611 nan 8.370 nan 0.000 0.437 27 K N 2.570 123.138 120.400 0.280 0.000 2.138 27 K HA 0.613 4.932 4.320 -0.001 0.000 0.263 27 K C -2.659 174.151 176.600 0.349 0.000 0.965 27 K CA -1.966 54.496 56.287 0.292 0.000 0.868 27 K CB 1.342 33.950 32.500 0.179 0.000 1.083 27 K HN 0.118 nan 8.250 nan 0.000 0.443 28 P HA 0.018 nan 4.420 nan 0.000 0.271 28 P C -1.006 176.285 177.300 -0.015 0.000 1.226 28 P CA 0.241 63.344 63.100 0.004 0.000 0.765 28 P CB 0.358 32.013 31.700 -0.074 0.000 0.835 29 H N 1.449 120.443 119.070 -0.127 0.000 2.943 29 H HA 0.580 5.135 4.556 -0.001 0.000 0.323 29 H C -0.980 174.272 175.328 -0.126 0.000 1.296 29 H CA -1.063 54.941 56.048 -0.074 0.000 1.155 29 H CB 0.752 30.492 29.762 -0.036 0.000 1.882 29 H HN 0.123 nan 8.280 nan 0.000 0.553 30 M N 1.048 120.723 119.600 0.124 0.000 2.472 30 M HA 0.348 4.827 4.480 -0.001 0.000 0.331 30 M C -0.490 175.847 176.300 0.062 0.000 1.170 30 M CA -0.434 54.885 55.300 0.032 0.000 1.009 30 M CB 1.927 34.545 32.600 0.030 0.000 1.672 30 M HN 0.703 nan 8.290 nan 0.000 0.453 31 Q N 0.775 120.553 119.800 -0.036 0.000 2.305 31 Q HA 0.494 4.834 4.340 -0.001 0.000 0.271 31 Q C -1.484 174.296 176.000 -0.367 0.000 1.046 31 Q CA -0.321 55.374 55.803 -0.181 0.000 0.798 31 Q CB 2.230 30.858 28.738 -0.183 0.000 1.286 31 Q HN 0.755 nan 8.270 nan 0.000 0.435 32 T N 3.123 117.442 114.554 -0.392 0.000 2.829 32 T HA 0.524 4.873 4.350 -0.001 0.000 0.282 32 T C -1.151 173.281 174.700 -0.447 0.000 0.990 32 T CA -0.212 61.715 62.100 -0.289 0.000 1.028 32 T CB 0.333 69.133 68.868 -0.114 0.000 0.951 32 T HN 0.333 nan 8.240 nan 0.000 0.460 33 Y N 0.967 121.332 120.300 0.109 0.000 2.446 33 Y HA 0.431 4.980 4.550 -0.001 0.000 0.345 33 Y C 0.464 176.457 175.900 0.156 0.000 0.984 33 Y CA -1.425 56.741 58.100 0.111 0.000 1.058 33 Y CB 1.514 40.030 38.460 0.093 0.000 1.220 33 Y HN 0.650 nan 8.280 nan 0.000 0.455 34 E N 3.015 123.370 120.200 0.258 0.000 2.175 34 E HA 0.650 5.000 4.350 -0.001 0.000 0.278 34 E C -1.281 175.438 176.600 0.197 0.000 0.969 34 E CA -0.652 55.863 56.400 0.191 0.000 0.796 34 E CB 1.621 31.385 29.700 0.106 0.000 1.104 34 E HN 0.358 nan 8.360 nan 0.000 0.395 35 I N 2.468 123.169 120.570 0.218 0.000 2.569 35 I HA 0.190 4.359 4.170 -0.001 0.000 0.290 35 I C -0.622 175.581 176.117 0.142 0.000 1.088 35 I CA -0.817 60.596 61.300 0.188 0.000 1.047 35 I CB 1.898 40.049 38.000 0.250 0.000 1.237 35 I HN 0.776 nan 8.210 nan 0.000 0.421 36 D N 5.984 126.439 120.400 0.092 0.000 2.348 36 D HA 0.188 4.827 4.640 -0.001 0.000 0.253 36 D C 0.777 177.119 176.300 0.070 0.000 1.161 36 D CA -0.097 53.944 54.000 0.067 0.000 0.876 36 D CB 1.393 42.221 40.800 0.046 0.000 1.160 36 D HN 0.437 nan 8.370 nan 0.000 0.459 37 L N 3.715 124.978 121.223 0.066 0.000 2.591 37 L HA 0.021 4.360 4.340 -0.001 0.000 0.228 37 L C 1.657 178.553 176.870 0.042 0.000 1.133 37 L CA -0.011 54.868 54.840 0.065 0.000 0.880 37 L CB -0.100 41.997 42.059 0.064 0.000 1.033 37 L HN 0.310 nan 8.230 nan 0.000 0.450 38 N N 0.326 119.046 118.700 0.034 0.000 2.409 38 N HA -0.032 4.707 4.740 -0.001 0.000 0.174 38 N C 0.726 176.248 175.510 0.021 0.000 1.037 38 N CA 0.745 53.809 53.050 0.024 0.000 0.898 38 N CB 0.079 38.578 38.487 0.020 0.000 1.010 38 N HN 0.390 nan 8.380 nan 0.000 0.445 39 N N -0.490 118.224 118.700 0.022 0.000 2.279 39 N HA 0.141 4.881 4.740 -0.001 0.000 0.226 39 N C -0.675 174.843 175.510 0.014 0.000 1.126 39 N CA -0.171 52.889 53.050 0.016 0.000 0.846 39 N CB 0.653 39.149 38.487 0.016 0.000 1.050 39 N HN 0.034 nan 8.380 nan 0.000 0.502 40 C N -0.551 118.760 119.300 0.017 0.000 2.898 40 C HA 0.743 5.203 4.460 -0.001 0.000 0.304 40 C C 0.924 175.921 174.990 0.011 0.000 1.237 40 C CA -0.589 58.435 59.018 0.010 0.000 1.529 40 C CB 0.412 28.162 27.740 0.018 0.000 2.021 40 C HN 0.430 nan 8.230 nan 0.000 0.474 41 G N 3.175 111.974 108.800 -0.001 0.000 2.684 41 G HA2 0.409 4.368 3.960 -0.001 0.000 0.255 41 G HA3 0.409 4.368 3.960 -0.001 0.000 0.255 41 G C -1.765 173.142 174.900 0.012 0.000 1.219 41 G CA -0.380 44.721 45.100 0.002 0.000 0.901 41 G HN 0.639 nan 8.290 nan 0.000 0.548 42 P HA 0.051 nan 4.420 nan 0.000 0.224 42 P C 0.645 177.959 177.300 0.024 0.000 1.157 42 P CA 0.770 63.883 63.100 0.022 0.000 0.799 42 P CB 0.221 31.930 31.700 0.016 0.000 0.809 43 M N -1.137 118.467 119.600 0.007 0.000 2.368 43 M HA 0.109 4.588 4.480 -0.001 0.000 0.311 43 M C 1.519 177.807 176.300 -0.021 0.000 1.168 43 M CA -0.748 54.551 55.300 -0.001 0.000 1.044 43 M CB 0.593 33.186 32.600 -0.012 0.000 1.506 43 M HN -0.327 nan 8.290 nan 0.000 0.475 44 V N 1.312 121.213 119.914 -0.023 0.000 2.427 44 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 44 V C 2.117 178.097 176.094 -0.190 0.000 1.051 44 V CA 1.248 63.507 62.300 -0.068 0.000 1.048 44 V CB -0.830 30.983 31.823 -0.018 0.000 0.666 44 V HN 0.765 nan 8.190 nan 0.000 0.456 45 L N 0.506 121.637 121.223 -0.154 0.000 2.083 45 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 45 L C 2.124 178.887 176.870 -0.179 0.000 1.083 45 L CA 1.960 56.681 54.840 -0.198 0.000 0.752 45 L CB -0.753 41.248 42.059 -0.098 0.000 0.899 45 L HN 0.321 nan 8.230 nan 0.000 0.433 46 D N -0.231 120.097 120.400 -0.120 0.000 2.144 46 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 46 D C 2.161 178.371 176.300 -0.151 0.000 0.984 46 D CA 1.427 55.371 54.000 -0.094 0.000 0.834 46 D CB -0.117 40.651 40.800 -0.053 0.000 0.955 46 D HN 0.512 nan 8.370 nan 0.000 0.465 47 A N 0.669 123.343 122.820 -0.243 0.000 1.929 47 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 47 A C 2.388 179.699 177.584 -0.454 0.000 1.176 47 A CA 0.646 52.445 52.037 -0.397 0.000 0.628 47 A CB -0.668 17.898 19.000 -0.723 0.000 0.816 47 A HN 0.160 nan 8.150 nan 0.000 0.444 48 L N -0.269 120.667 121.223 -0.478 0.000 2.083 48 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 48 L C 2.328 179.044 176.870 -0.257 0.000 1.083 48 L CA 0.709 55.233 54.840 -0.526 0.000 0.752 48 L CB -0.400 41.112 42.059 -0.911 0.000 0.899 48 L HN 0.302 nan 8.230 nan 0.000 0.433 49 I N 0.091 120.590 120.570 -0.118 0.000 2.315 49 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 49 I C 2.536 178.646 176.117 -0.011 0.000 1.117 49 I CA 1.419 62.765 61.300 0.076 0.000 1.404 49 I CB -0.762 37.280 38.000 0.071 0.000 1.071 49 I HN 0.336 nan 8.210 nan 0.000 0.419 50 K N 1.223 121.572 120.400 -0.085 0.000 2.057 50 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 50 K C 2.118 178.660 176.600 -0.097 0.000 1.050 50 K CA 1.549 57.788 56.287 -0.080 0.000 0.935 50 K CB -0.081 32.366 32.500 -0.090 0.000 0.715 50 K HN 0.369 nan 8.250 nan 0.000 0.439 51 I N -1.007 119.461 120.570 -0.170 0.000 2.617 51 I HA -0.054 4.116 4.170 -0.001 0.000 0.256 51 I C 1.937 177.952 176.117 -0.171 0.000 1.167 51 I CA 1.159 62.322 61.300 -0.228 0.000 1.469 51 I CB -0.082 37.629 38.000 -0.482 0.000 1.098 51 I HN -0.081 nan 8.210 nan 0.000 0.436 52 K N 1.477 121.827 120.400 -0.083 0.000 2.057 52 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 52 K C 1.892 178.476 176.600 -0.026 0.000 1.049 52 K CA 1.821 58.104 56.287 -0.008 0.000 0.931 52 K CB -0.195 32.374 32.500 0.116 0.000 0.714 52 K HN 0.373 nan 8.250 nan 0.000 0.440 53 N N 0.237 118.923 118.700 -0.024 0.000 2.171 53 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 53 N C 1.105 176.602 175.510 -0.022 0.000 1.021 53 N CA 1.498 54.535 53.050 -0.021 0.000 0.854 53 N CB 0.149 38.627 38.487 -0.016 0.000 0.994 53 N HN 0.418 nan 8.380 nan 0.000 0.426 54 E N -0.635 119.548 120.200 -0.028 0.000 2.419 54 E HA 0.202 4.551 4.350 -0.001 0.000 0.197 54 E C 1.698 178.291 176.600 -0.011 0.000 0.920 54 E CA -0.271 56.119 56.400 -0.016 0.000 1.085 54 E CB 0.381 30.074 29.700 -0.011 0.000 1.084 54 E HN -0.006 nan 8.360 nan 0.000 0.490 55 I N 1.143 121.698 120.570 -0.024 0.000 2.162 55 I HA -0.040 4.129 4.170 -0.001 0.000 0.238 55 I C 0.754 176.882 176.117 0.019 0.000 1.076 55 I CA 1.337 62.642 61.300 0.009 0.000 1.353 55 I CB -0.387 37.622 38.000 0.015 0.000 1.063 55 I HN 0.094 nan 8.210 nan 0.000 0.408 56 D N 0.345 120.720 120.400 -0.043 0.000 2.616 56 D HA 0.124 4.763 4.640 -0.001 0.000 0.238 56 D C 0.267 176.545 176.300 -0.037 0.000 1.354 56 D CA 0.054 54.051 54.000 -0.005 0.000 0.970 56 D CB 1.566 42.414 40.800 0.080 0.000 1.369 56 D HN 0.072 nan 8.370 nan 0.000 0.585 57 S N 1.290 116.981 115.700 -0.015 0.000 2.575 57 S HA -0.002 4.468 4.470 -0.001 0.000 0.215 57 S C 1.379 175.967 174.600 -0.021 0.000 0.966 57 S CA 0.052 58.237 58.200 -0.024 0.000 0.911 57 S CB 0.259 63.444 63.200 -0.027 0.000 0.780 57 S HN 0.377 nan 8.310 nan 0.000 0.514 58 T N 2.218 116.771 114.554 -0.001 0.000 2.985 58 T HA 0.167 4.516 4.350 -0.001 0.000 0.266 58 T C 0.598 175.305 174.700 0.012 0.000 1.076 58 T CA 0.016 62.117 62.100 0.001 0.000 1.135 58 T CB -0.434 68.443 68.868 0.016 0.000 0.890 58 T HN 0.366 nan 8.240 nan 0.000 0.480 59 L N 3.020 124.263 121.223 0.034 0.000 2.578 59 L HA 0.096 4.435 4.340 -0.001 0.000 0.279 59 L C -0.365 176.549 176.870 0.073 0.000 1.227 59 L CA 0.991 55.882 54.840 0.084 0.000 0.900 59 L CB 0.127 42.236 42.059 0.085 0.000 1.144 59 L HN 0.022 nan 8.230 nan 0.000 0.496 60 T N 6.614 121.238 114.554 0.118 0.000 2.881 60 T HA 0.671 5.020 4.350 -0.001 0.000 0.291 60 T C -0.874 173.918 174.700 0.153 0.000 0.990 60 T CA -0.216 61.894 62.100 0.016 0.000 0.976 60 T CB 0.675 69.549 68.868 0.010 0.000 0.970 60 T HN 0.457 nan 8.240 nan 0.000 0.438 61 F N -0.451 119.505 119.950 0.011 0.000 2.686 61 F HA 0.729 5.255 4.527 -0.001 0.000 0.311 61 F C -0.823 174.985 175.800 0.014 0.000 1.128 61 F CA -1.598 56.411 58.000 0.015 0.000 0.946 61 F CB 1.238 40.238 39.000 -0.000 0.000 1.336 61 F HN 0.122 nan 8.300 nan 0.000 0.457 62 R N 2.649 123.287 120.500 0.230 0.000 2.308 62 R HA 0.585 4.924 4.340 -0.001 0.000 0.305 62 R C -0.546 175.880 176.300 0.210 0.000 1.053 62 R CA -0.632 55.549 56.100 0.134 0.000 0.957 62 R CB 1.343 31.712 30.300 0.116 0.000 1.022 62 R HN 0.931 nan 8.270 nan 0.000 0.461 63 R N 0.108 120.679 120.500 0.118 0.000 2.629 63 R HA 0.373 4.713 4.340 -0.001 0.000 0.266 63 R C -1.078 175.259 176.300 0.062 0.000 1.051 63 R CA -0.614 55.565 56.100 0.133 0.000 0.895 63 R CB 1.448 31.891 30.300 0.239 0.000 1.246 63 R HN 0.619 nan 8.270 nan 0.000 0.459 64 S N 0.206 115.940 115.700 0.057 0.000 5.058 64 S HA 0.020 4.490 4.470 -0.001 0.000 0.145 64 S C 1.347 175.966 174.600 0.031 0.000 1.005 64 S CA 0.578 58.798 58.200 0.034 0.000 1.316 64 S CB -0.725 62.493 63.200 0.030 0.000 2.001 64 S HN 0.851 nan 8.310 nan 0.000 0.729 65 C N 4.000 123.318 119.300 0.030 0.000 2.481 65 C HA 0.412 4.872 4.460 -0.001 0.000 0.275 65 C C 1.425 176.428 174.990 0.022 0.000 1.419 65 C CA 0.935 59.967 59.018 0.023 0.000 1.773 65 C CB -1.768 25.984 27.740 0.021 0.000 1.862 65 C HN 0.938 nan 8.230 nan 0.000 0.530 66 R N 0.978 121.495 120.500 0.028 0.000 3.591 66 R HA -0.277 4.063 4.340 -0.001 0.000 0.268 66 R C 0.275 176.584 176.300 0.014 0.000 1.102 66 R CA 1.835 57.948 56.100 0.022 0.000 0.732 66 R CB -2.966 27.347 30.300 0.022 0.000 1.117 66 R HN 0.792 nan 8.270 nan 0.000 0.472 67 E N -1.167 119.041 120.200 0.014 0.000 2.536 67 E HA 0.190 4.539 4.350 -0.001 0.000 0.220 67 E C 0.939 177.544 176.600 0.007 0.000 0.876 67 E CA 0.319 56.726 56.400 0.010 0.000 1.190 67 E CB 0.522 30.229 29.700 0.011 0.000 1.191 67 E HN 0.610 nan 8.360 nan 0.000 0.557 68 G N 1.987 110.792 108.800 0.009 0.000 2.171 68 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.238 68 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.238 68 G C 0.335 175.237 174.900 0.003 0.000 1.039 68 G CA 0.544 45.646 45.100 0.004 0.000 0.759 68 G HN 0.321 nan 8.290 nan 0.000 0.501 69 I N -2.997 117.578 120.570 0.009 0.000 4.026 69 I HA 0.394 4.564 4.170 -0.001 0.000 0.324 69 I C 1.472 177.599 176.117 0.018 0.000 1.474 69 I CA -0.084 61.222 61.300 0.010 0.000 1.107 69 I CB -0.305 37.702 38.000 0.011 0.000 1.345 69 I HN 0.483 nan 8.210 nan 0.000 0.531 70 C N -1.379 117.934 119.300 0.021 0.000 2.878 70 C HA 0.818 5.277 4.460 -0.001 0.000 0.490 70 C C 1.819 176.830 174.990 0.035 0.000 1.339 70 C CA 0.332 59.367 59.018 0.029 0.000 2.353 70 C CB 0.481 28.239 27.740 0.030 0.000 3.174 70 C HN 0.959 nan 8.230 nan 0.000 0.569 71 G N 1.355 110.173 108.800 0.030 0.000 2.132 71 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.234 71 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.234 71 G C 0.810 175.733 174.900 0.039 0.000 0.989 71 G CA 0.751 45.867 45.100 0.027 0.000 0.676 71 G HN 0.599 nan 8.290 nan 0.000 0.522 72 S N -0.493 115.237 115.700 0.050 0.000 2.345 72 S HA -0.109 4.360 4.470 -0.001 0.000 0.219 72 S C 2.544 177.185 174.600 0.069 0.000 1.031 72 S CA 1.670 59.910 58.200 0.067 0.000 0.984 72 S CB -0.408 62.834 63.200 0.070 0.000 0.874 72 S HN 1.506 nan 8.310 nan 0.000 0.451 73 C N 2.752 122.091 119.300 0.065 0.000 2.507 73 C HA 0.692 5.152 4.460 -0.001 0.000 0.301 73 C C 1.061 176.068 174.990 0.028 0.000 1.351 73 C CA -1.499 57.559 59.018 0.068 0.000 1.650 73 C CB -2.447 25.327 27.740 0.057 0.000 1.676 73 C HN 0.387 nan 8.230 nan 0.000 0.594 74 A N 2.105 124.933 122.820 0.014 0.000 2.522 74 A HA 0.563 4.883 4.320 -0.001 0.000 0.256 74 A C 0.102 177.680 177.584 -0.010 0.000 1.086 74 A CA 0.696 52.725 52.037 -0.013 0.000 0.763 74 A CB -0.198 18.775 19.000 -0.045 0.000 1.024 74 A HN 0.987 nan 8.150 nan 0.000 0.502 75 M N 1.407 121.001 119.600 -0.009 0.000 3.331 75 M HA 0.460 4.939 4.480 -0.001 0.000 0.281 75 M C -0.998 175.308 176.300 0.010 0.000 1.338 75 M CA -0.967 54.334 55.300 0.002 0.000 0.827 75 M CB 1.465 34.073 32.600 0.012 0.000 1.674 75 M HN 0.421 nan 8.290 nan 0.000 0.477 76 N N 1.831 120.549 118.700 0.032 0.000 2.457 76 N HA 0.402 5.141 4.740 -0.001 0.000 0.250 76 N C -1.812 173.753 175.510 0.091 0.000 0.982 76 N CA -0.219 52.862 53.050 0.053 0.000 0.941 76 N CB 0.702 39.217 38.487 0.046 0.000 1.120 76 N HN 0.597 nan 8.380 nan 0.000 0.505 77 I N 3.271 123.883 120.570 0.071 0.000 2.355 77 I HA 0.214 4.384 4.170 -0.001 0.000 0.288 77 I C 0.575 176.742 176.117 0.084 0.000 0.999 77 I CA -0.478 60.873 61.300 0.084 0.000 1.163 77 I CB 0.811 38.847 38.000 0.061 0.000 1.316 77 I HN 0.496 nan 8.210 nan 0.000 0.454 78 N N 5.319 124.086 118.700 0.111 0.000 2.696 78 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 78 N C 0.958 176.504 175.510 0.059 0.000 1.090 78 N CA 1.285 54.388 53.050 0.087 0.000 0.716 78 N CB -0.556 37.968 38.487 0.060 0.000 1.020 78 N HN 1.155 nan 8.380 nan 0.000 0.548 79 G N -2.072 106.760 108.800 0.054 0.000 2.475 79 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.198 79 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.198 79 G C 0.313 175.229 174.900 0.027 0.000 2.226 79 G CA 0.365 45.480 45.100 0.026 0.000 1.626 79 G HN 0.716 nan 8.290 nan 0.000 0.534 80 G N 0.518 109.336 108.800 0.029 0.000 2.599 80 G HA2 0.462 4.421 3.960 -0.001 0.000 0.264 80 G HA3 0.462 4.421 3.960 -0.001 0.000 0.264 80 G C -0.454 174.460 174.900 0.024 0.000 1.200 80 G CA -0.107 45.008 45.100 0.026 0.000 0.896 80 G HN 0.492 nan 8.290 nan 0.000 0.536 81 N N 0.749 119.459 118.700 0.017 0.000 2.485 81 N HA 0.400 5.139 4.740 -0.001 0.000 0.243 81 N C -0.006 175.500 175.510 -0.006 0.000 0.987 81 N CA -0.184 52.869 53.050 0.005 0.000 0.940 81 N CB 1.581 40.067 38.487 -0.000 0.000 1.122 81 N HN 0.678 nan 8.380 nan 0.000 0.509 82 T N -1.557 112.995 114.554 -0.004 0.000 2.865 82 T HA 0.532 4.881 4.350 -0.001 0.000 0.294 82 T C 0.071 174.765 174.700 -0.010 0.000 1.119 82 T CA -0.880 61.215 62.100 -0.008 0.000 1.007 82 T CB 1.001 69.868 68.868 -0.002 0.000 1.225 82 T HN 0.133 nan 8.240 nan 0.000 0.515 83 L N 1.621 122.838 121.223 -0.011 0.000 2.410 83 L HA 0.461 4.800 4.340 -0.001 0.000 0.273 83 L C 1.841 178.705 176.870 -0.011 0.000 1.152 83 L CA -0.623 54.212 54.840 -0.009 0.000 0.855 83 L CB 0.465 42.520 42.059 -0.007 0.000 1.129 83 L HN 1.034 nan 8.230 nan 0.000 0.463 84 A N 2.366 125.175 122.820 -0.019 0.000 2.015 84 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 84 A C 2.002 179.566 177.584 -0.034 0.000 1.163 84 A CA 1.448 53.462 52.037 -0.038 0.000 0.646 84 A CB -0.731 18.218 19.000 -0.084 0.000 0.806 84 A HN 1.000 nan 8.150 nan 0.000 0.448 85 C N -3.051 116.237 119.300 -0.019 0.000 2.618 85 C HA 0.238 4.697 4.460 -0.001 0.000 0.264 85 C C 2.095 177.081 174.990 -0.005 0.000 1.334 85 C CA 0.836 59.847 59.018 -0.012 0.000 1.731 85 C CB -1.315 26.425 27.740 -0.001 0.000 1.852 85 C HN 0.421 nan 8.230 nan 0.000 0.566 86 T N 0.066 114.617 114.554 -0.005 0.000 3.042 86 T HA 0.097 4.446 4.350 -0.001 0.000 0.245 86 T C 0.821 175.521 174.700 0.001 0.000 1.029 86 T CA 0.286 62.385 62.100 -0.002 0.000 1.120 86 T CB -0.110 68.756 68.868 -0.004 0.000 0.917 86 T HN 0.441 nan 8.240 nan 0.000 0.467 87 R N 3.763 124.264 120.500 0.002 0.000 2.316 87 R HA 0.206 4.545 4.340 -0.001 0.000 0.314 87 R C 0.117 176.427 176.300 0.016 0.000 1.069 87 R CA -0.439 55.667 56.100 0.010 0.000 0.959 87 R CB 0.186 30.494 30.300 0.014 0.000 0.987 87 R HN 0.346 nan 8.270 nan 0.000 0.446 88 R N 4.572 125.084 120.500 0.021 0.000 2.457 88 R HA 0.346 4.686 4.340 -0.001 0.000 0.284 88 R C -0.322 176.006 176.300 0.047 0.000 1.024 88 R CA -0.710 55.407 56.100 0.030 0.000 1.025 88 R CB 0.649 30.962 30.300 0.023 0.000 1.063 88 R HN 0.485 nan 8.270 nan 0.000 0.493 89 I N 1.589 122.201 120.570 0.071 0.000 2.692 89 I HA -0.054 4.115 4.170 -0.001 0.000 0.284 89 I C 0.354 176.500 176.117 0.049 0.000 1.159 89 I CA -0.101 61.258 61.300 0.099 0.000 1.423 89 I CB 0.339 38.449 38.000 0.182 0.000 1.380 89 I HN 0.616 nan 8.210 nan 0.000 0.580 90 D N 4.246 124.660 120.400 0.024 0.000 2.358 90 D HA 0.006 4.646 4.640 -0.001 0.000 0.258 90 D C 1.329 177.620 176.300 -0.014 0.000 1.223 90 D CA -0.111 53.889 54.000 -0.001 0.000 0.886 90 D CB 0.991 41.783 40.800 -0.014 0.000 1.120 90 D HN 0.667 nan 8.370 nan 0.000 0.482 91 T N 0.833 115.385 114.554 -0.003 0.000 3.007 91 T HA -0.157 4.193 4.350 -0.001 0.000 0.270 91 T C 1.058 175.747 174.700 -0.018 0.000 1.107 91 T CA -0.100 61.997 62.100 -0.005 0.000 1.118 91 T CB -0.333 68.537 68.868 0.004 0.000 0.889 91 T HN 0.466 nan 8.240 nan 0.000 0.506 92 N N 1.610 120.296 118.700 -0.023 0.000 2.423 92 N HA 0.029 4.769 4.740 -0.001 0.000 0.275 92 N C 0.754 176.236 175.510 -0.047 0.000 1.283 92 N CA -0.166 52.867 53.050 -0.028 0.000 0.932 92 N CB 0.352 38.824 38.487 -0.024 0.000 1.185 92 N HN 0.396 nan 8.380 nan 0.000 0.483 93 L N 2.511 123.709 121.223 -0.043 0.000 2.376 93 L HA -0.045 4.294 4.340 -0.001 0.000 0.219 93 L C 1.362 178.198 176.870 -0.057 0.000 1.133 93 L CA 0.484 55.290 54.840 -0.057 0.000 0.816 93 L CB -0.154 41.882 42.059 -0.038 0.000 0.933 93 L HN 0.447 nan 8.230 nan 0.000 0.449 94 D N 0.662 121.037 120.400 -0.042 0.000 2.371 94 D HA -0.023 4.616 4.640 -0.001 0.000 0.221 94 D C 0.576 176.852 176.300 -0.041 0.000 0.986 94 D CA 0.899 54.878 54.000 -0.035 0.000 0.899 94 D CB 0.173 40.959 40.800 -0.024 0.000 0.902 94 D HN 0.332 nan 8.370 nan 0.000 0.530 95 K N 0.193 120.559 120.400 -0.057 0.000 2.207 95 K HA 0.421 4.740 4.320 -0.001 0.000 0.255 95 K C -0.834 175.707 176.600 -0.099 0.000 0.941 95 K CA -0.700 55.550 56.287 -0.061 0.000 0.825 95 K CB 3.378 35.848 32.500 -0.050 0.000 1.119 95 K HN -0.251 nan 8.250 nan 0.000 0.430 96 V N 2.540 122.404 119.914 -0.083 0.000 2.350 96 V HA 0.186 4.305 4.120 -0.001 0.000 0.276 96 V C -0.656 175.381 176.094 -0.095 0.000 1.028 96 V CA -0.269 61.964 62.300 -0.112 0.000 0.860 96 V CB 1.285 33.070 31.823 -0.064 0.000 0.990 96 V HN 0.744 nan 8.190 nan 0.000 0.453 97 S N 7.204 122.798 115.700 -0.177 0.000 2.465 97 S HA 0.295 4.765 4.470 -0.001 0.000 0.280 97 S C -0.105 174.524 174.600 0.049 0.000 1.232 97 S CA -0.133 58.026 58.200 -0.070 0.000 1.066 97 S CB 0.086 63.218 63.200 -0.112 0.000 0.929 97 S HN 0.735 nan 8.310 nan 0.000 0.494 98 K N 3.028 123.477 120.400 0.083 0.000 2.234 98 K HA 0.406 4.725 4.320 -0.001 0.000 0.277 98 K C -0.933 175.737 176.600 0.116 0.000 1.038 98 K CA -0.412 55.935 56.287 0.101 0.000 0.888 98 K CB 0.895 33.509 32.500 0.190 0.000 1.091 98 K HN 0.394 nan 8.250 nan 0.000 0.467 99 I N 3.869 124.442 120.570 0.004 0.000 2.362 99 I HA 0.275 4.445 4.170 -0.001 0.000 0.289 99 I C -0.816 175.212 176.117 -0.147 0.000 0.994 99 I CA -0.416 60.892 61.300 0.013 0.000 1.158 99 I CB 0.647 38.668 38.000 0.035 0.000 1.315 99 I HN 0.457 nan 8.210 nan 0.000 0.451 100 Y N 6.832 127.147 120.300 0.025 0.000 2.598 100 Y HA 0.619 5.169 4.550 -0.001 0.000 0.340 100 Y C -2.229 173.622 175.900 -0.082 0.000 1.038 100 Y CA -2.107 55.962 58.100 -0.051 0.000 1.100 100 Y CB 1.750 40.133 38.460 -0.129 0.000 1.281 100 Y HN 0.361 nan 8.280 nan 0.000 0.488 101 P HA 0.161 nan 4.420 nan 0.000 0.277 101 P C -0.729 176.535 177.300 -0.061 0.000 1.271 101 P CA -0.401 62.683 63.100 -0.027 0.000 0.795 101 P CB 0.989 32.648 31.700 -0.068 0.000 1.101 102 L N 0.969 122.158 121.223 -0.057 0.000 2.578 102 L HA 0.053 4.392 4.340 -0.001 0.000 0.279 102 L C -1.818 174.976 176.870 -0.125 0.000 1.227 102 L CA -1.286 53.514 54.840 -0.066 0.000 0.900 102 L CB -0.883 41.140 42.059 -0.061 0.000 1.144 102 L HN 0.247 nan 8.230 nan 0.000 0.496 103 P HA -0.046 nan 4.420 nan 0.000 0.268 103 P C -0.096 176.962 177.300 -0.403 0.000 1.205 103 P CA 0.095 62.981 63.100 -0.355 0.000 0.771 103 P CB 0.267 31.728 31.700 -0.399 0.000 0.858 104 H N 1.586 120.246 119.070 -0.684 0.000 2.672 104 H HA -0.161 4.394 4.556 -0.001 0.000 0.325 104 H C -1.077 174.046 175.328 -0.341 0.000 1.158 104 H CA 0.722 56.414 56.048 -0.593 0.000 1.134 104 H CB -0.863 28.392 29.762 -0.845 0.000 1.553 104 H HN 0.341 nan 8.280 nan 0.000 0.419 105 M N 1.375 120.788 119.600 -0.312 0.000 2.501 105 M HA 0.156 4.636 4.480 -0.001 0.000 0.293 105 M C -0.288 175.845 176.300 -0.278 0.000 1.192 105 M CA -0.804 54.375 55.300 -0.201 0.000 0.886 105 M CB 1.723 34.286 32.600 -0.062 0.000 1.710 105 M HN 0.078 nan 8.290 nan 0.000 0.457 106 Y N 1.192 121.447 120.300 -0.074 0.000 2.537 106 Y HA 0.178 4.728 4.550 -0.001 0.000 0.339 106 Y C 0.573 176.445 175.900 -0.047 0.000 1.066 106 Y CA -0.154 57.898 58.100 -0.081 0.000 1.357 106 Y CB 0.165 38.602 38.460 -0.039 0.000 1.175 106 Y HN 0.247 nan 8.280 nan 0.000 0.525 107 V N 6.545 126.486 119.914 0.045 0.000 2.455 107 V HA -0.018 4.101 4.120 -0.001 0.000 0.273 107 V C 1.084 177.293 176.094 0.191 0.000 1.045 107 V CA 0.156 62.510 62.300 0.090 0.000 0.976 107 V CB 0.494 32.363 31.823 0.076 0.000 0.993 107 V HN 0.809 nan 8.190 nan 0.000 0.475 108 I N 3.159 123.875 120.570 0.243 0.000 2.296 108 I HA 0.106 4.276 4.170 -0.001 0.000 0.242 108 I C 1.052 177.413 176.117 0.407 0.000 1.087 108 I CA 0.990 62.463 61.300 0.289 0.000 1.393 108 I CB 0.094 38.206 38.000 0.187 0.000 1.093 108 I HN 0.535 nan 8.210 nan 0.000 0.421 109 K N 0.746 121.347 120.400 0.335 0.000 2.587 109 K HA 0.140 4.459 4.320 -0.001 0.000 0.256 109 K C -1.258 175.503 176.600 0.268 0.000 0.974 109 K CA -0.501 55.971 56.287 0.307 0.000 0.855 109 K CB 1.167 33.740 32.500 0.122 0.000 1.292 109 K HN 0.054 nan 8.250 nan 0.000 0.444 110 D N 1.437 122.023 120.400 0.310 0.000 3.287 110 D HA -0.302 4.337 4.640 -0.001 0.000 0.177 110 D C 0.870 177.363 176.300 0.322 0.000 1.205 110 D CA 1.730 55.892 54.000 0.270 0.000 1.054 110 D CB -0.396 40.507 40.800 0.172 0.000 0.550 110 D HN 0.612 nan 8.370 nan 0.000 0.595 111 L N 0.436 121.814 121.223 0.259 0.000 2.737 111 L HA 0.070 4.409 4.340 -0.001 0.000 0.246 111 L C 0.445 177.417 176.870 0.169 0.000 1.153 111 L CA 0.058 55.023 54.840 0.207 0.000 0.920 111 L CB -0.283 41.885 42.059 0.182 0.000 1.090 111 L HN 0.024 nan 8.230 nan 0.000 0.430 112 V N 1.640 121.658 119.914 0.174 0.000 2.311 112 V HA 0.340 4.459 4.120 -0.001 0.000 0.275 112 V C -2.069 174.102 176.094 0.129 0.000 1.022 112 V CA -1.402 60.982 62.300 0.140 0.000 0.830 112 V CB 1.124 33.025 31.823 0.130 0.000 1.012 112 V HN 0.025 nan 8.190 nan 0.000 0.452 113 P HA 0.335 nan 4.420 nan 0.000 0.290 113 P C -1.024 176.330 177.300 0.091 0.000 1.283 113 P CA -0.685 62.460 63.100 0.076 0.000 0.869 113 P CB 1.313 33.026 31.700 0.021 0.000 1.100 114 D N 1.548 122.018 120.400 0.117 0.000 2.336 114 D HA 0.135 4.774 4.640 -0.001 0.000 0.249 114 D C 0.378 176.732 176.300 0.090 0.000 1.213 114 D CA 0.046 54.121 54.000 0.125 0.000 0.870 114 D CB 0.021 40.911 40.800 0.148 0.000 1.076 114 D HN 0.226 nan 8.370 nan 0.000 0.483 115 L N 2.769 124.016 121.223 0.039 0.000 2.818 115 L HA 0.103 4.443 4.340 -0.001 0.000 0.243 115 L C 2.002 178.769 176.870 -0.172 0.000 1.185 115 L CA -0.141 54.614 54.840 -0.140 0.000 0.988 115 L CB 0.173 42.003 42.059 -0.382 0.000 1.292 115 L HN 0.242 nan 8.230 nan 0.000 0.519 116 S N 0.456 116.205 115.700 0.083 0.000 2.368 116 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 116 S C 1.768 176.462 174.600 0.158 0.000 1.030 116 S CA 1.833 60.146 58.200 0.189 0.000 0.999 116 S CB -0.191 63.108 63.200 0.166 0.000 0.844 116 S HN 0.541 nan 8.310 nan 0.000 0.459 117 N N 0.667 119.450 118.700 0.137 0.000 2.244 117 N HA -0.052 4.687 4.740 -0.001 0.000 0.183 117 N C 1.427 177.041 175.510 0.172 0.000 1.016 117 N CA 0.899 54.038 53.050 0.149 0.000 0.866 117 N CB -0.325 38.258 38.487 0.160 0.000 0.980 117 N HN 0.372 nan 8.380 nan 0.000 0.430 118 F N 0.054 119.997 119.950 -0.011 0.000 2.102 118 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 118 F C 1.381 177.186 175.800 0.008 0.000 1.105 118 F CA 1.409 59.380 58.000 -0.049 0.000 1.239 118 F CB -0.532 38.327 39.000 -0.235 0.000 0.991 118 F HN 0.062 nan 8.300 nan 0.000 0.474 119 Y N 0.417 120.769 120.300 0.087 0.000 2.242 119 Y HA 0.013 4.562 4.550 -0.001 0.000 0.291 119 Y C 2.614 178.537 175.900 0.038 0.000 1.137 119 Y CA 0.632 58.739 58.100 0.012 0.000 1.181 119 Y CB -1.643 36.894 38.460 0.129 0.000 0.989 119 Y HN 0.168 nan 8.280 nan 0.000 0.527 120 A N -0.076 122.859 122.820 0.191 0.000 1.969 120 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 120 A C 2.115 179.740 177.584 0.068 0.000 1.169 120 A CA 1.534 53.645 52.037 0.123 0.000 0.635 120 A CB -0.601 18.464 19.000 0.109 0.000 0.810 120 A HN 0.522 nan 8.150 nan 0.000 0.445 121 Q N -2.160 117.666 119.800 0.043 0.000 2.167 121 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 121 Q C 1.887 177.888 176.000 0.002 0.000 0.970 121 Q CA 1.478 57.289 55.803 0.014 0.000 0.855 121 Q CB -0.279 28.468 28.738 0.016 0.000 0.911 121 Q HN 0.824 nan 8.270 nan 0.000 0.438 122 Y N 1.546 121.752 120.300 -0.157 0.000 2.352 122 Y HA -0.172 4.378 4.550 -0.001 0.000 0.292 122 Y C 2.073 177.934 175.900 -0.064 0.000 1.136 122 Y CA 1.281 59.298 58.100 -0.139 0.000 1.227 122 Y CB 0.123 38.472 38.460 -0.184 0.000 0.991 122 Y HN -0.124 nan 8.280 nan 0.000 0.545 123 K N -0.352 120.004 120.400 -0.073 0.000 2.167 123 K HA -0.102 4.218 4.320 -0.001 0.000 0.203 123 K C 2.172 178.695 176.600 -0.128 0.000 1.052 123 K CA 1.215 57.431 56.287 -0.118 0.000 0.956 123 K CB -0.179 32.316 32.500 -0.009 0.000 0.735 123 K HN 0.401 nan 8.250 nan 0.000 0.451 124 S N 0.727 116.375 115.700 -0.086 0.000 2.515 124 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 124 S C 1.783 176.316 174.600 -0.112 0.000 0.987 124 S CA 0.795 58.952 58.200 -0.071 0.000 0.936 124 S CB -0.625 62.557 63.200 -0.030 0.000 0.766 124 S HN 0.523 nan 8.310 nan 0.000 0.528 125 I N -1.784 118.683 120.570 -0.172 0.000 3.860 125 I HA 0.356 4.526 4.170 -0.001 0.000 0.319 125 I C -0.321 175.590 176.117 -0.343 0.000 1.279 125 I CA -0.294 60.889 61.300 -0.195 0.000 1.220 125 I CB -0.625 37.292 38.000 -0.138 0.000 1.027 125 I HN 0.037 nan 8.210 nan 0.000 0.428 126 E N 2.178 122.111 120.200 -0.446 0.000 2.937 126 E HA -0.119 4.230 4.350 -0.001 0.000 0.152 126 E C -2.235 173.683 176.600 -1.136 0.000 1.769 126 E CA 0.049 55.977 56.400 -0.786 0.000 0.688 126 E CB -0.861 28.319 29.700 -0.867 0.000 1.091 126 E HN 0.413 nan 8.360 nan 0.000 0.362 127 P HA 0.103 nan 4.420 nan 0.000 0.214 127 P C -1.255 175.252 177.300 -1.322 0.000 1.826 127 P CA 0.215 62.637 63.100 -1.129 0.000 0.977 127 P CB -0.614 30.757 31.700 -0.549 0.000 1.930 128 Y N -2.025 117.278 120.300 -1.660 0.000 2.581 128 Y HA 0.440 4.989 4.550 -0.001 0.000 0.337 128 Y C -0.712 174.555 175.900 -1.056 0.000 1.108 128 Y CA -1.916 55.397 58.100 -1.312 0.000 1.033 128 Y CB 0.643 38.759 38.460 -0.573 0.000 1.318 128 Y HN -0.258 nan 8.280 nan 0.000 0.459 129 L N 3.388 124.434 121.223 -0.296 0.000 2.513 129 L HA 0.214 4.553 4.340 -0.001 0.000 0.272 129 L C -0.340 176.508 176.870 -0.036 0.000 1.187 129 L CA 0.319 55.176 54.840 0.030 0.000 0.895 129 L CB 0.542 42.752 42.059 0.251 0.000 1.147 129 L HN 0.677 nan 8.230 nan 0.000 0.483 130 K N 4.869 125.192 120.400 -0.128 0.000 2.483 130 K HA 0.383 4.702 4.320 -0.001 0.000 0.256 130 K C -0.833 175.716 176.600 -0.084 0.000 0.961 130 K CA -0.893 55.221 56.287 -0.290 0.000 0.873 130 K CB 1.903 33.894 32.500 -0.848 0.000 1.107 130 K HN 0.353 nan 8.250 nan 0.000 0.432 131 K N 1.984 122.377 120.400 -0.012 0.000 2.118 131 K HA 0.284 4.603 4.320 -0.001 0.000 0.254 131 K C 0.789 177.520 176.600 0.218 0.000 0.961 131 K CA -0.668 55.671 56.287 0.087 0.000 0.876 131 K CB 1.408 33.910 32.500 0.003 0.000 1.077 131 K HN 0.287 nan 8.250 nan 0.000 0.440 132 K N 0.535 121.067 120.400 0.220 0.000 2.217 132 K HA -0.049 4.270 4.320 -0.001 0.000 0.202 132 K C 0.075 176.748 176.600 0.122 0.000 1.051 132 K CA 1.068 57.477 56.287 0.203 0.000 0.952 132 K CB 0.219 32.767 32.500 0.080 0.000 0.736 132 K HN 0.506 nan 8.250 nan 0.000 0.453 133 D N 0.625 121.075 120.400 0.084 0.000 2.575 133 D HA 0.121 4.760 4.640 -0.001 0.000 0.250 133 D C -0.993 175.349 176.300 0.070 0.000 1.279 133 D CA -0.084 53.956 54.000 0.066 0.000 0.925 133 D CB 1.164 41.994 40.800 0.050 0.000 1.261 133 D HN -0.124 nan 8.370 nan 0.000 0.567 134 E N 0.707 120.946 120.200 0.066 0.000 2.499 134 E HA 0.084 4.434 4.350 -0.001 0.000 0.207 134 E C 1.243 177.879 176.600 0.060 0.000 1.034 134 E CA -0.102 56.343 56.400 0.075 0.000 1.098 134 E CB 0.604 30.338 29.700 0.057 0.000 1.148 134 E HN 0.254 nan 8.360 nan 0.000 0.447 135 S N -0.077 115.655 115.700 0.054 0.000 2.527 135 S HA -0.030 4.440 4.470 -0.001 0.000 0.222 135 S C 1.351 175.977 174.600 0.043 0.000 0.985 135 S CA 0.132 58.356 58.200 0.040 0.000 0.921 135 S CB 0.106 63.326 63.200 0.033 0.000 0.772 135 S HN 0.081 nan 8.310 nan 0.000 0.529 136 Q N 1.514 121.353 119.800 0.066 0.000 2.172 136 Q HA 0.239 4.578 4.340 -0.001 0.000 0.217 136 Q C -0.071 175.971 176.000 0.070 0.000 0.832 136 Q CA 0.012 55.855 55.803 0.067 0.000 1.010 136 Q CB 0.494 29.283 28.738 0.085 0.000 1.133 136 Q HN 0.934 nan 8.270 nan 0.000 0.489 137 E N -1.080 119.161 120.200 0.068 0.000 2.349 137 E HA 0.444 4.793 4.350 -0.001 0.000 0.262 137 E C 0.611 177.198 176.600 -0.022 0.000 1.088 137 E CA 0.091 56.511 56.400 0.034 0.000 0.899 137 E CB 0.721 30.469 29.700 0.079 0.000 1.044 137 E HN 0.115 nan 8.360 nan 0.000 0.420 138 G N 2.214 110.971 108.800 -0.071 0.000 2.179 138 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 138 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 138 G C 0.631 175.493 174.900 -0.064 0.000 0.977 138 G CA 0.908 45.970 45.100 -0.064 0.000 0.641 138 G HN 0.710 nan 8.290 nan 0.000 0.533 139 K N -1.934 118.423 120.400 -0.072 0.000 2.493 139 K HA 0.337 4.657 4.320 -0.001 0.000 0.201 139 K C 0.568 177.125 176.600 -0.072 0.000 1.355 139 K CA -0.268 55.985 56.287 -0.056 0.000 0.953 139 K CB 0.297 32.780 32.500 -0.029 0.000 1.316 139 K HN 0.265 nan 8.250 nan 0.000 0.522 140 Q N 2.094 121.831 119.800 -0.105 0.000 2.215 140 Q HA 0.196 4.535 4.340 -0.001 0.000 0.256 140 Q C -0.905 174.957 176.000 -0.231 0.000 0.972 140 Q CA -0.429 55.307 55.803 -0.112 0.000 0.889 140 Q CB 2.008 30.721 28.738 -0.042 0.000 1.281 140 Q HN 0.332 nan 8.270 nan 0.000 0.456 141 Q N 0.471 120.176 119.800 -0.157 0.000 2.314 141 Q HA 0.423 4.762 4.340 -0.001 0.000 0.259 141 Q C -1.041 174.916 176.000 -0.072 0.000 0.951 141 Q CA -0.545 55.151 55.803 -0.180 0.000 0.909 141 Q CB 0.523 29.207 28.738 -0.089 0.000 1.236 141 Q HN 0.454 nan 8.270 nan 0.000 0.444 142 Y N 2.629 122.933 120.300 0.007 0.000 2.544 142 Y HA 0.081 4.630 4.550 -0.001 0.000 0.330 142 Y C 0.236 176.136 175.900 -0.000 0.000 1.136 142 Y CA -0.792 57.313 58.100 0.008 0.000 1.417 142 Y CB 0.563 39.034 38.460 0.018 0.000 1.229 142 Y HN 0.463 nan 8.280 nan 0.000 0.532 143 L N 4.549 125.871 121.223 0.165 0.000 2.319 143 L HA 0.232 4.571 4.340 -0.001 0.000 0.280 143 L C -0.132 176.773 176.870 0.058 0.000 1.099 143 L CA 0.051 54.940 54.840 0.080 0.000 0.828 143 L CB 0.774 42.866 42.059 0.056 0.000 1.150 143 L HN 0.615 nan 8.230 nan 0.000 0.442 144 Q N 2.656 122.476 119.800 0.033 0.000 2.303 144 Q HA 0.273 4.613 4.340 -0.001 0.000 0.267 144 Q C -0.515 175.483 176.000 -0.004 0.000 1.011 144 Q CA -0.544 55.264 55.803 0.009 0.000 0.740 144 Q CB 1.835 30.572 28.738 -0.002 0.000 1.250 144 Q HN 0.786 nan 8.270 nan 0.000 0.458 145 S N 2.575 118.272 115.700 -0.005 0.000 2.576 145 S HA 0.066 4.536 4.470 -0.001 0.000 0.272 145 S C 1.507 176.100 174.600 -0.013 0.000 1.352 145 S CA -0.244 57.953 58.200 -0.006 0.000 1.021 145 S CB 0.333 63.531 63.200 -0.004 0.000 0.887 145 S HN 0.739 nan 8.310 nan 0.000 0.542 146 I N -1.173 119.390 120.570 -0.011 0.000 2.248 146 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 146 I C 2.369 178.479 176.117 -0.012 0.000 1.107 146 I CA 1.990 63.283 61.300 -0.012 0.000 1.373 146 I CB -0.555 37.441 38.000 -0.008 0.000 1.055 146 I HN 0.841 nan 8.210 nan 0.000 0.418 147 E N 1.234 121.429 120.200 -0.008 0.000 2.107 147 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 147 E C 2.099 178.692 176.600 -0.012 0.000 0.982 147 E CA 1.153 57.550 56.400 -0.006 0.000 0.809 147 E CB 0.027 29.725 29.700 -0.003 0.000 0.756 147 E HN 0.637 nan 8.360 nan 0.000 0.459 148 E N -0.072 120.117 120.200 -0.017 0.000 2.208 148 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 148 E C 2.079 178.654 176.600 -0.041 0.000 0.988 148 E CA 0.522 56.905 56.400 -0.027 0.000 0.828 148 E CB 0.060 29.744 29.700 -0.026 0.000 0.763 148 E HN -0.025 nan 8.360 nan 0.000 0.478 149 R N 1.680 122.155 120.500 -0.040 0.000 2.090 149 R HA -0.096 4.244 4.340 -0.001 0.000 0.228 149 R C 1.519 177.793 176.300 -0.043 0.000 1.110 149 R CA 1.399 57.464 56.100 -0.058 0.000 0.973 149 R CB -0.089 30.175 30.300 -0.059 0.000 0.869 149 R HN 0.111 nan 8.270 nan 0.000 0.440 150 E N 0.113 120.302 120.200 -0.019 0.000 2.265 150 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 150 E C 1.281 177.888 176.600 0.012 0.000 0.996 150 E CA 0.941 57.344 56.400 0.005 0.000 0.832 150 E CB 0.060 29.765 29.700 0.008 0.000 0.756 150 E HN 0.333 nan 8.360 nan 0.000 0.491 151 K N 0.140 120.535 120.400 -0.009 0.000 2.525 151 K HA -0.001 4.318 4.320 -0.001 0.000 0.192 151 K C 1.553 178.139 176.600 -0.024 0.000 1.029 151 K CA 0.323 56.603 56.287 -0.013 0.000 1.029 151 K CB 0.250 32.728 32.500 -0.036 0.000 0.814 151 K HN 0.147 nan 8.250 nan 0.000 0.503 152 L N 0.399 121.617 121.223 -0.009 0.000 2.463 152 L HA 0.033 4.372 4.340 -0.001 0.000 0.219 152 L C 0.091 177.073 176.870 0.187 0.000 1.088 152 L CA 0.016 54.874 54.840 0.030 0.000 0.849 152 L CB 0.161 42.198 42.059 -0.037 0.000 1.012 152 L HN 0.060 nan 8.230 nan 0.000 0.468 153 D N 1.246 121.751 120.400 0.175 0.000 2.451 153 D HA 0.182 4.821 4.640 -0.001 0.000 0.254 153 D C 1.129 177.458 176.300 0.049 0.000 1.204 153 D CA 1.460 55.562 54.000 0.171 0.000 0.896 153 D CB 1.117 41.989 40.800 0.121 0.000 1.136 153 D HN 0.362 nan 8.370 nan 0.000 0.499 154 G N 1.864 110.631 108.800 -0.054 0.000 2.218 154 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 154 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 154 G C 0.938 175.803 174.900 -0.059 0.000 0.994 154 G CA 0.175 45.237 45.100 -0.064 0.000 0.637 154 G HN 0.486 nan 8.290 nan 0.000 0.505 155 L N -0.747 120.455 121.223 -0.035 0.000 2.433 155 L HA 0.249 4.589 4.340 -0.001 0.000 0.200 155 L C 2.423 179.277 176.870 -0.026 0.000 1.059 155 L CA 0.889 55.729 54.840 -0.000 0.000 0.835 155 L CB -0.689 41.386 42.059 0.028 0.000 1.076 155 L HN 0.329 nan 8.230 nan 0.000 0.481 156 Y N 0.743 121.001 120.300 -0.070 0.000 2.439 156 Y HA 0.017 4.566 4.550 -0.001 0.000 0.292 156 Y C 1.767 177.650 175.900 -0.028 0.000 1.130 156 Y CA 0.547 58.602 58.100 -0.076 0.000 1.254 156 Y CB -0.728 37.667 38.460 -0.108 0.000 1.000 156 Y HN 0.086 nan 8.280 nan 0.000 0.554 157 E N 0.405 120.224 120.200 -0.634 0.000 2.478 157 E HA -0.009 4.341 4.350 -0.001 0.000 0.198 157 E C 0.662 177.154 176.600 -0.179 0.000 1.046 157 E CA 0.312 56.425 56.400 -0.478 0.000 0.870 157 E CB -0.351 29.040 29.700 -0.515 0.000 0.818 157 E HN 0.452 nan 8.360 nan 0.000 0.527 158 C N 0.693 119.930 119.300 -0.105 0.000 2.611 158 C HA -0.032 4.428 4.460 -0.001 0.000 0.416 158 C C 1.519 176.502 174.990 -0.012 0.000 1.366 158 C CA -0.212 58.784 59.018 -0.037 0.000 1.761 158 C CB -0.373 27.368 27.740 0.001 0.000 2.619 158 C HN 0.384 nan 8.230 nan 0.000 0.606 159 I N 4.833 125.400 120.570 -0.004 0.000 4.070 159 I HA 0.246 4.416 4.170 -0.001 0.000 0.328 159 I C 1.308 177.448 176.117 0.037 0.000 1.298 159 I CA 0.505 61.812 61.300 0.012 0.000 1.173 159 I CB -0.595 37.407 38.000 0.004 0.000 1.051 159 I HN 0.883 nan 8.210 nan 0.000 0.409 160 L N 0.512 121.767 121.223 0.055 0.000 3.598 160 L HA -0.274 4.065 4.340 -0.001 0.000 0.422 160 L C 1.706 178.644 176.870 0.112 0.000 1.262 160 L CA 0.253 55.191 54.840 0.163 0.000 0.889 160 L CB -2.337 39.819 42.059 0.160 0.000 1.857 160 L HN 0.424 nan 8.230 nan 0.000 0.858 161 C N -2.008 117.290 119.300 -0.004 0.000 2.456 161 C HA 0.532 4.991 4.460 -0.001 0.000 0.279 161 C C 2.090 176.927 174.990 -0.255 0.000 1.427 161 C CA 0.284 59.254 59.018 -0.080 0.000 1.778 161 C CB -0.263 27.444 27.740 -0.054 0.000 1.842 161 C HN 1.652 nan 8.230 nan 0.000 0.531 162 A N -1.197 121.394 122.820 -0.382 0.000 2.887 162 A HA -0.259 4.060 4.320 -0.001 0.000 0.257 162 A C 1.307 178.667 177.584 -0.372 0.000 1.372 162 A CA 1.011 52.626 52.037 -0.703 0.000 0.879 162 A CB -2.562 15.572 19.000 -1.443 0.000 1.082 162 A HN 0.824 nan 8.150 nan 0.000 0.703 163 C N -1.047 118.128 119.300 -0.208 0.000 2.466 163 C HA -0.132 4.328 4.460 -0.001 0.000 0.278 163 C C 2.939 177.862 174.990 -0.111 0.000 1.288 163 C CA 1.333 60.276 59.018 -0.125 0.000 1.722 163 C CB -1.574 26.119 27.740 -0.078 0.000 2.017 163 C HN 1.246 nan 8.230 nan 0.000 0.488 164 C N -0.058 119.171 119.300 -0.117 0.000 2.446 164 C HA -0.036 4.423 4.460 -0.001 0.000 0.277 164 C C 2.820 177.710 174.990 -0.166 0.000 1.275 164 C CA 1.189 60.142 59.018 -0.109 0.000 1.727 164 C CB -1.571 26.121 27.740 -0.080 0.000 2.010 164 C HN 0.534 nan 8.230 nan 0.000 0.486 165 S N 0.516 116.069 115.700 -0.246 0.000 2.368 165 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 165 S C 1.990 176.300 174.600 -0.482 0.000 1.030 165 S CA 2.051 59.959 58.200 -0.486 0.000 0.999 165 S CB -0.733 62.069 63.200 -0.662 0.000 0.844 165 S HN 0.788 nan 8.310 nan 0.000 0.459 166 T N 1.486 115.900 114.554 -0.233 0.000 3.113 166 T HA 0.041 4.390 4.350 -0.001 0.000 0.256 166 T C 1.747 176.621 174.700 0.290 0.000 1.131 166 T CA 1.030 63.200 62.100 0.117 0.000 1.074 166 T CB -0.302 68.611 68.868 0.074 0.000 0.944 166 T HN 0.507 nan 8.240 nan 0.000 0.516 167 S N -0.933 114.776 115.700 0.016 0.000 2.524 167 S HA 0.116 4.585 4.470 -0.001 0.000 0.216 167 S C 1.017 175.388 174.600 -0.382 0.000 0.987 167 S CA -0.426 57.757 58.200 -0.028 0.000 0.909 167 S CB -0.729 62.445 63.200 -0.044 0.000 0.781 167 S HN 0.496 nan 8.310 nan 0.000 0.521 168 C N 3.831 122.853 119.300 -0.463 0.000 2.482 168 C HA 0.520 4.979 4.460 -0.001 0.000 0.378 168 C C -1.216 173.030 174.990 -1.239 0.000 1.284 168 C CA -1.750 56.926 59.018 -0.570 0.000 1.826 168 C CB 0.682 28.302 27.740 -0.200 0.000 2.473 168 C HN 0.352 nan 8.230 nan 0.000 0.562 169 P HA -0.092 nan 4.420 nan 0.000 0.217 169 P C 1.693 178.372 177.300 -1.034 0.000 1.151 169 P CA 1.237 63.457 63.100 -1.467 0.000 0.828 169 P CB 0.059 31.351 31.700 -0.681 0.000 0.788 170 S N -2.180 113.236 115.700 -0.473 0.000 2.474 170 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 170 S C 1.716 176.250 174.600 -0.110 0.000 0.997 170 S CA 0.551 58.633 58.200 -0.195 0.000 0.949 170 S CB -0.894 62.196 63.200 -0.184 0.000 0.766 170 S HN 0.083 nan 8.310 nan 0.000 0.517 171 Y N -0.023 120.123 120.300 -0.256 0.000 2.448 171 Y HA 0.103 4.652 4.550 -0.001 0.000 0.289 171 Y C 1.454 177.292 175.900 -0.104 0.000 1.114 171 Y CA 0.753 58.845 58.100 -0.014 0.000 1.235 171 Y CB -0.097 38.373 38.460 0.017 0.000 1.045 171 Y HN 0.350 nan 8.280 nan 0.000 0.554 172 W N -0.818 120.189 121.300 -0.488 0.000 2.418 172 W HA -0.098 4.561 4.660 -0.001 0.000 0.292 172 W C 1.700 177.708 176.519 -0.850 0.000 1.213 172 W CA 0.458 57.185 57.345 -1.030 0.000 1.283 172 W CB -1.615 27.035 29.460 -1.351 0.000 1.119 172 W HN 0.224 nan 8.180 nan 0.000 0.542 173 W N -0.086 121.181 121.300 -0.054 0.000 2.476 173 W HA -0.046 4.614 4.660 -0.001 0.000 0.281 173 W C 0.414 176.936 176.519 0.005 0.000 1.230 173 W CA 0.449 57.782 57.345 -0.019 0.000 1.287 173 W CB -0.667 28.803 29.460 0.016 0.000 1.108 173 W HN -0.186 nan 8.180 nan 0.000 0.567 174 N N -0.597 118.204 118.700 0.168 0.000 2.642 174 N HA 0.171 4.910 4.740 -0.001 0.000 0.308 174 N C 0.951 176.466 175.510 0.009 0.000 1.914 174 N CA -0.088 53.057 53.050 0.158 0.000 0.893 174 N CB 0.864 39.537 38.487 0.309 0.000 1.322 174 N HN 0.018 nan 8.380 nan 0.000 0.490 175 G N 0.245 108.936 108.800 -0.182 0.000 2.598 175 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 175 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 175 G C 1.129 175.883 174.900 -0.244 0.000 1.131 175 G CA 0.629 45.414 45.100 -0.524 0.000 0.785 175 G HN 0.457 nan 8.290 nan 0.000 0.539 176 D N 0.406 120.766 120.400 -0.066 0.000 2.240 176 D HA 0.016 4.655 4.640 -0.001 0.000 0.206 176 D C 1.794 178.090 176.300 -0.006 0.000 0.963 176 D CA 0.612 54.602 54.000 -0.018 0.000 0.863 176 D CB -0.110 40.687 40.800 -0.006 0.000 0.973 176 D HN 0.293 nan 8.370 nan 0.000 0.501 177 K N -1.429 118.982 120.400 0.018 0.000 2.391 177 K HA 0.075 4.394 4.320 -0.001 0.000 0.197 177 K C -0.338 176.419 176.600 0.262 0.000 1.087 177 K CA -0.354 55.960 56.287 0.045 0.000 1.012 177 K CB 0.875 33.225 32.500 -0.251 0.000 0.925 177 K HN 0.017 nan 8.250 nan 0.000 0.547 178 Y N 1.449 121.835 120.300 0.143 0.000 2.326 178 Y HA 0.176 4.726 4.550 -0.001 0.000 0.337 178 Y C 0.806 176.839 175.900 0.222 0.000 1.023 178 Y CA -0.990 57.224 58.100 0.190 0.000 1.143 178 Y CB 0.645 39.223 38.460 0.198 0.000 1.183 178 Y HN -0.129 nan 8.280 nan 0.000 0.485 179 L N 4.954 126.021 121.223 -0.261 0.000 2.093 179 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 179 L C 1.205 177.952 176.870 -0.204 0.000 1.085 179 L CA 1.171 55.906 54.840 -0.175 0.000 0.755 179 L CB -0.886 41.076 42.059 -0.162 0.000 0.904 179 L HN 1.006 nan 8.230 nan 0.000 0.435 180 G N -1.603 106.737 108.800 -0.768 0.000 2.692 180 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 180 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 180 G C -2.186 172.529 174.900 -0.309 0.000 1.243 180 G CA -0.556 44.241 45.100 -0.506 0.000 0.782 180 G HN -0.088 nan 8.290 nan 0.000 0.625 181 P HA -0.248 nan 4.420 nan 0.000 0.219 181 P C 2.301 179.572 177.300 -0.049 0.000 1.161 181 P CA 3.428 66.478 63.100 -0.085 0.000 0.909 181 P CB -0.054 31.601 31.700 -0.075 0.000 0.793 182 A N -0.917 121.892 122.820 -0.018 0.000 1.858 182 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 182 A C 2.382 179.994 177.584 0.046 0.000 1.190 182 A CA 2.359 54.435 52.037 0.065 0.000 0.617 182 A CB -1.663 17.489 19.000 0.253 0.000 0.827 182 A HN 0.076 nan 8.150 nan 0.000 0.443 183 V N -0.041 119.872 119.914 -0.002 0.000 2.427 183 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 183 V C 2.526 178.644 176.094 0.039 0.000 1.051 183 V CA 1.750 64.063 62.300 0.022 0.000 1.048 183 V CB -0.837 30.958 31.823 -0.048 0.000 0.666 183 V HN 0.525 nan 8.190 nan 0.000 0.456 184 L N -0.990 120.218 121.223 -0.025 0.000 2.083 184 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 184 L C 2.495 179.393 176.870 0.047 0.000 1.083 184 L CA 1.783 56.610 54.840 -0.021 0.000 0.752 184 L CB -0.385 41.625 42.059 -0.082 0.000 0.899 184 L HN 0.333 nan 8.230 nan 0.000 0.433 185 M N -1.052 118.583 119.600 0.059 0.000 2.229 185 M HA -0.198 4.282 4.480 -0.001 0.000 0.264 185 M C 2.217 178.621 176.300 0.173 0.000 1.063 185 M CA 1.428 56.795 55.300 0.112 0.000 1.114 185 M CB 0.061 32.705 32.600 0.074 0.000 1.387 185 M HN 0.221 nan 8.290 nan 0.000 0.420 186 Q N -0.114 119.795 119.800 0.180 0.000 2.172 186 Q HA -0.008 4.331 4.340 -0.001 0.000 0.200 186 Q C 2.097 178.274 176.000 0.295 0.000 0.964 186 Q CA 1.538 57.499 55.803 0.263 0.000 0.855 186 Q CB -0.634 28.358 28.738 0.423 0.000 0.918 186 Q HN 0.640 nan 8.270 nan 0.000 0.444 187 A N 0.221 123.163 122.820 0.203 0.000 1.877 187 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 187 A C 2.008 179.704 177.584 0.187 0.000 1.186 187 A CA 1.497 53.630 52.037 0.160 0.000 0.620 187 A CB -0.920 18.127 19.000 0.078 0.000 0.822 187 A HN 0.396 nan 8.150 nan 0.000 0.443 188 Y N 0.359 120.685 120.300 0.044 0.000 2.224 188 Y HA -0.182 4.367 4.550 -0.001 0.000 0.289 188 Y C 2.499 178.404 175.900 0.008 0.000 1.146 188 Y CA 1.920 60.029 58.100 0.015 0.000 1.182 188 Y CB -0.377 38.080 38.460 -0.004 0.000 0.983 188 Y HN 0.279 nan 8.280 nan 0.000 0.524 189 R N -0.590 119.870 120.500 -0.066 0.000 2.096 189 R HA -0.244 4.095 4.340 -0.001 0.000 0.240 189 R C 1.726 177.813 176.300 -0.354 0.000 1.139 189 R CA 2.386 58.326 56.100 -0.268 0.000 0.952 189 R CB -0.931 29.221 30.300 -0.247 0.000 0.854 189 R HN 0.520 nan 8.270 nan 0.000 0.436 190 W N -0.234 121.008 121.300 -0.096 0.000 3.047 190 W HA 0.105 4.764 4.660 -0.002 0.000 0.250 190 W C 2.048 178.498 176.519 -0.115 0.000 1.314 190 W CA 0.021 57.306 57.345 -0.100 0.000 1.540 190 W CB 0.042 29.435 29.460 -0.112 0.000 1.127 190 W HN 0.115 nan 8.180 nan 0.000 0.679 191 M N 0.269 119.878 119.600 0.015 0.000 2.134 191 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 191 M C 2.064 178.302 176.300 -0.104 0.000 1.076 191 M CA 1.301 56.581 55.300 -0.034 0.000 1.143 191 M CB -0.502 32.083 32.600 -0.024 0.000 1.346 191 M HN -0.064 nan 8.290 nan 0.000 0.421 192 I N -1.940 118.479 120.570 -0.252 0.000 3.735 192 I HA 0.111 4.280 4.170 -0.001 0.000 0.310 192 I C -0.430 175.586 176.117 -0.170 0.000 1.270 192 I CA 0.471 61.641 61.300 -0.217 0.000 1.207 192 I CB -1.518 36.304 38.000 -0.297 0.000 1.013 192 I HN 0.043 nan 8.210 nan 0.000 0.452 193 D N 2.615 122.919 120.400 -0.159 0.000 2.357 193 D HA -0.001 4.638 4.640 -0.001 0.000 0.265 193 D C 1.654 177.922 176.300 -0.053 0.000 1.334 193 D CA 0.420 54.343 54.000 -0.128 0.000 0.984 193 D CB 0.700 41.414 40.800 -0.142 0.000 1.077 193 D HN 0.392 nan 8.370 nan 0.000 0.514 194 S N 3.124 118.789 115.700 -0.058 0.000 2.584 194 S HA -0.128 4.341 4.470 -0.001 0.000 0.240 194 S C 1.427 176.007 174.600 -0.034 0.000 0.975 194 S CA 0.381 58.558 58.200 -0.038 0.000 0.949 194 S CB 0.004 63.182 63.200 -0.036 0.000 0.761 194 S HN 0.477 nan 8.310 nan 0.000 0.536 195 R N 0.382 120.867 120.500 -0.026 0.000 2.300 195 R HA 0.267 4.606 4.340 -0.001 0.000 0.199 195 R C -0.339 175.934 176.300 -0.044 0.000 0.920 195 R CA 0.319 56.384 56.100 -0.060 0.000 1.046 195 R CB -0.042 30.259 30.300 0.001 0.000 0.984 195 R HN 0.383 nan 8.270 nan 0.000 0.493 196 D N 0.367 120.787 120.400 0.033 0.000 2.274 196 D HA 0.061 4.700 4.640 -0.001 0.000 0.239 196 D C -0.079 176.273 176.300 0.086 0.000 1.104 196 D CA -0.246 53.808 54.000 0.090 0.000 0.840 196 D CB 1.223 42.120 40.800 0.163 0.000 1.100 196 D HN -0.122 nan 8.370 nan 0.000 0.477 197 D N 2.678 123.168 120.400 0.149 0.000 2.339 197 D HA 0.004 4.644 4.640 -0.001 0.000 0.217 197 D C 0.338 176.709 176.300 0.118 0.000 1.050 197 D CA 0.255 54.329 54.000 0.124 0.000 0.856 197 D CB 0.114 40.985 40.800 0.118 0.000 0.922 197 D HN 0.394 nan 8.370 nan 0.000 0.518 198 F N 0.709 120.635 119.950 -0.040 0.000 2.819 198 F HA 0.151 4.678 4.527 -0.001 0.000 0.294 198 F C 1.755 177.520 175.800 -0.058 0.000 1.166 198 F CA -0.100 57.871 58.000 -0.049 0.000 1.374 198 F CB -0.008 38.952 39.000 -0.066 0.000 0.956 198 F HN -0.220 nan 8.300 nan 0.000 0.509 199 T N -1.289 113.295 114.554 0.049 0.000 2.788 199 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 199 T C 2.022 176.674 174.700 -0.080 0.000 1.044 199 T CA 1.476 63.573 62.100 -0.006 0.000 1.139 199 T CB -0.009 68.847 68.868 -0.019 0.000 0.867 199 T HN 0.415 nan 8.240 nan 0.000 0.454 200 E N 0.942 121.083 120.200 -0.100 0.000 2.028 200 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 200 E C 2.350 178.858 176.600 -0.153 0.000 0.988 200 E CA 1.079 57.385 56.400 -0.156 0.000 0.799 200 E CB 0.058 29.726 29.700 -0.053 0.000 0.755 200 E HN 0.583 nan 8.360 nan 0.000 0.447 201 E N 0.555 120.714 120.200 -0.067 0.000 2.347 201 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 201 E C 1.896 178.494 176.600 -0.003 0.000 1.008 201 E CA 0.504 56.898 56.400 -0.010 0.000 0.852 201 E CB -0.272 29.442 29.700 0.023 0.000 0.783 201 E HN 0.222 nan 8.360 nan 0.000 0.505 202 R N 0.357 120.846 120.500 -0.019 0.000 2.092 202 R HA 0.070 4.409 4.340 -0.001 0.000 0.231 202 R C 2.544 178.804 176.300 -0.066 0.000 1.119 202 R CA 0.992 57.073 56.100 -0.031 0.000 0.970 202 R CB -0.221 30.068 30.300 -0.018 0.000 0.864 202 R HN 0.172 nan 8.270 nan 0.000 0.440 203 L N -0.252 120.876 121.223 -0.158 0.000 2.156 203 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 203 L C 2.454 179.259 176.870 -0.110 0.000 1.095 203 L CA 0.848 55.550 54.840 -0.231 0.000 0.770 203 L CB -0.311 41.390 42.059 -0.595 0.000 0.914 203 L HN 0.186 nan 8.230 nan 0.000 0.439 204 A N -0.410 122.376 122.820 -0.058 0.000 2.067 204 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 204 A C 2.322 179.958 177.584 0.087 0.000 1.158 204 A CA 1.233 53.335 52.037 0.109 0.000 0.661 204 A CB -0.326 18.750 19.000 0.127 0.000 0.801 204 A HN 0.281 nan 8.150 nan 0.000 0.452 205 K N -0.434 119.992 120.400 0.043 0.000 2.288 205 K HA 0.102 4.421 4.320 -0.001 0.000 0.201 205 K C 0.726 177.361 176.600 0.059 0.000 1.048 205 K CA 0.598 56.911 56.287 0.043 0.000 0.956 205 K CB -0.151 32.357 32.500 0.012 0.000 0.746 205 K HN 0.509 nan 8.250 nan 0.000 0.461 206 L N 1.241 122.501 121.223 0.062 0.000 2.685 206 L HA 0.110 4.449 4.340 -0.001 0.000 0.233 206 L C 0.410 177.378 176.870 0.163 0.000 1.173 206 L CA -0.164 54.721 54.840 0.075 0.000 0.961 206 L CB 0.371 42.432 42.059 0.004 0.000 1.217 206 L HN -0.046 nan 8.230 nan 0.000 0.478 207 Q N 2.139 122.045 119.800 0.176 0.000 2.938 207 Q HA 0.111 4.450 4.340 -0.001 0.000 0.343 207 Q C -0.752 175.361 176.000 0.189 0.000 1.185 207 Q CA 0.186 56.117 55.803 0.213 0.000 0.939 207 Q CB -0.199 28.646 28.738 0.178 0.000 1.480 207 Q HN 0.578 nan 8.270 nan 0.000 0.442 208 D N -3.674 116.866 120.400 0.233 0.000 2.570 208 D HA 0.317 4.957 4.640 -0.001 0.000 0.244 208 D C -2.325 174.139 176.300 0.274 0.000 1.178 208 D CA -1.750 52.383 54.000 0.222 0.000 0.881 208 D CB 1.158 42.087 40.800 0.215 0.000 1.453 208 D HN -0.282 nan 8.370 nan 0.000 0.447 209 P HA 0.035 nan 4.420 nan 0.000 0.222 209 P C 0.319 177.612 177.300 -0.012 0.000 1.147 209 P CA 0.893 64.025 63.100 0.052 0.000 0.790 209 P CB 0.040 31.681 31.700 -0.098 0.000 0.780 210 F N -1.288 118.766 119.950 0.174 0.000 2.383 210 F HA 0.052 4.578 4.527 -0.001 0.000 0.287 210 F C 2.464 178.416 175.800 0.254 0.000 1.069 210 F CA 0.574 58.684 58.000 0.184 0.000 1.402 210 F CB -0.906 38.184 39.000 0.150 0.000 1.116 210 F HN -0.269 nan 8.300 nan 0.000 0.549 211 S N 0.665 116.588 115.700 0.372 0.000 2.368 211 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 211 S C 1.783 176.498 174.600 0.192 0.000 1.044 211 S CA 2.166 60.508 58.200 0.237 0.000 1.062 211 S CB -0.460 62.828 63.200 0.146 0.000 0.931 211 S HN 0.329 nan 8.310 nan 0.000 0.440 212 L N -1.493 119.796 121.223 0.109 0.000 2.624 212 L HA 0.393 4.732 4.340 -0.001 0.000 0.222 212 L C 0.798 177.628 176.870 -0.068 0.000 1.046 212 L CA 0.702 55.515 54.840 -0.045 0.000 0.872 212 L CB -0.168 41.678 42.059 -0.354 0.000 1.190 212 L HN 0.153 nan 8.230 nan 0.000 0.487 213 Y N -0.273 120.059 120.300 0.054 0.000 2.465 213 Y HA 0.185 4.734 4.550 -0.001 0.000 0.311 213 Y C 1.533 177.271 175.900 -0.269 0.000 1.204 213 Y CA 0.040 58.081 58.100 -0.098 0.000 1.272 213 Y CB -0.322 38.087 38.460 -0.086 0.000 1.083 213 Y HN 0.088 nan 8.280 nan 0.000 0.508 214 R N -0.532 119.854 120.500 -0.190 0.000 2.317 214 R HA 0.110 4.449 4.340 -0.001 0.000 0.208 214 R C -0.024 175.819 176.300 -0.761 0.000 0.914 214 R CA -0.354 55.450 56.100 -0.493 0.000 1.060 214 R CB -0.651 29.341 30.300 -0.513 0.000 1.015 214 R HN 0.264 nan 8.270 nan 0.000 0.498 215 C N 1.099 120.072 119.300 -0.545 0.000 2.514 215 C HA 0.219 4.678 4.460 -0.001 0.000 0.392 215 C C 0.545 175.239 174.990 -0.495 0.000 1.294 215 C CA -0.347 58.457 59.018 -0.356 0.000 1.957 215 C CB -0.228 27.468 27.740 -0.073 0.000 2.541 215 C HN 0.559 nan 8.230 nan 0.000 0.569 216 H N 3.259 122.275 119.070 -0.089 0.000 2.575 216 H HA 0.133 4.688 4.556 -0.001 0.000 0.256 216 H C 0.771 176.073 175.328 -0.044 0.000 1.162 216 H CA 0.572 56.586 56.048 -0.057 0.000 0.969 216 H CB -0.026 29.697 29.762 -0.065 0.000 1.796 216 H HN 0.912 nan 8.280 nan 0.000 0.607 217 T N 1.057 115.623 114.554 0.021 0.000 3.803 217 T HA -0.172 4.177 4.350 -0.001 0.000 0.376 217 T C 1.398 176.101 174.700 0.005 0.000 0.761 217 T CA 0.557 62.660 62.100 0.005 0.000 1.962 217 T CB -2.043 66.827 68.868 0.004 0.000 1.780 217 T HN 0.451 nan 8.240 nan 0.000 0.771 218 I N -0.304 120.262 120.570 -0.006 0.000 2.617 218 I HA -0.006 4.163 4.170 -0.001 0.000 0.256 218 I C 1.742 177.837 176.117 -0.036 0.000 1.167 218 I CA 0.541 61.825 61.300 -0.026 0.000 1.469 218 I CB -0.113 37.854 38.000 -0.056 0.000 1.098 218 I HN 0.465 nan 8.210 nan 0.000 0.436 219 M N -0.130 119.447 119.600 -0.038 0.000 2.872 219 M HA -0.279 4.200 4.480 -0.001 0.000 0.200 219 M C 0.746 177.019 176.300 -0.046 0.000 0.582 219 M CA 0.628 55.906 55.300 -0.037 0.000 0.706 219 M CB -2.576 30.008 32.600 -0.027 0.000 2.560 219 M HN 0.439 nan 8.290 nan 0.000 0.476 220 N N -0.112 118.547 118.700 -0.067 0.000 2.396 220 N HA -0.070 4.669 4.740 -0.001 0.000 0.180 220 N C 1.589 177.057 175.510 -0.070 0.000 1.028 220 N CA 1.641 54.647 53.050 -0.075 0.000 0.893 220 N CB 0.232 38.646 38.487 -0.121 0.000 0.967 220 N HN 0.839 nan 8.380 nan 0.000 0.440 221 C N -0.372 118.885 119.300 -0.072 0.000 2.462 221 C HA 0.031 4.490 4.460 -0.001 0.000 0.278 221 C C 2.707 177.668 174.990 -0.048 0.000 1.253 221 C CA 0.452 59.431 59.018 -0.065 0.000 1.713 221 C CB -1.260 26.444 27.740 -0.061 0.000 2.049 221 C HN 0.233 nan 8.230 nan 0.000 0.477 222 T N 1.316 115.845 114.554 -0.041 0.000 2.746 222 T HA 0.027 4.376 4.350 -0.001 0.000 0.267 222 T C 2.070 176.753 174.700 -0.029 0.000 1.039 222 T CA 2.080 64.160 62.100 -0.033 0.000 1.142 222 T CB -0.863 67.987 68.868 -0.030 0.000 0.866 222 T HN 0.778 nan 8.240 nan 0.000 0.444 223 G N 0.055 108.838 108.800 -0.029 0.000 2.408 223 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 223 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 223 G C 1.639 176.527 174.900 -0.020 0.000 1.150 223 G CA 1.328 46.415 45.100 -0.022 0.000 0.776 223 G HN 0.493 nan 8.290 nan 0.000 0.542 224 T N -0.697 113.842 114.554 -0.025 0.000 3.065 224 T HA 0.034 4.383 4.350 -0.001 0.000 0.252 224 T C 1.230 175.914 174.700 -0.025 0.000 1.099 224 T CA -0.032 62.056 62.100 -0.021 0.000 1.063 224 T CB -0.640 68.216 68.868 -0.021 0.000 0.948 224 T HN 0.237 nan 8.240 nan 0.000 0.506 225 C N 5.033 124.315 119.300 -0.030 0.000 2.601 225 C HA 0.201 4.660 4.460 -0.001 0.000 0.405 225 C C -0.325 174.649 174.990 -0.027 0.000 1.441 225 C CA -1.579 57.419 59.018 -0.033 0.000 1.555 225 C CB 0.500 28.219 27.740 -0.034 0.000 2.450 225 C HN 0.403 nan 8.230 nan 0.000 0.614 226 P HA -0.050 nan 4.420 nan 0.000 0.225 226 P C 0.867 178.153 177.300 -0.024 0.000 1.156 226 P CA 1.314 64.401 63.100 -0.022 0.000 0.787 226 P CB 0.023 31.711 31.700 -0.021 0.000 0.802 227 K N -0.947 119.434 120.400 -0.031 0.000 2.404 227 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 227 K C 1.396 177.971 176.600 -0.041 0.000 1.023 227 K CA 0.635 56.898 56.287 -0.039 0.000 1.094 227 K CB -0.477 31.993 32.500 -0.051 0.000 0.841 227 K HN 0.230 nan 8.250 nan 0.000 0.523 228 G N 1.873 110.653 108.800 -0.034 0.000 2.143 228 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 228 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 228 G C 0.142 175.022 174.900 -0.035 0.000 0.991 228 G CA 0.169 45.251 45.100 -0.031 0.000 0.689 228 G HN 0.208 nan 8.290 nan 0.000 0.522 229 L N -0.616 120.582 121.223 -0.040 0.000 2.466 229 L HA 0.397 4.736 4.340 -0.001 0.000 0.257 229 L C 0.979 177.831 176.870 -0.030 0.000 1.189 229 L CA -0.400 54.416 54.840 -0.040 0.000 0.813 229 L CB 0.690 42.721 42.059 -0.047 0.000 1.118 229 L HN 0.221 nan 8.230 nan 0.000 0.471 230 N N 0.222 118.908 118.700 -0.024 0.000 2.851 230 N HA 0.254 4.993 4.740 -0.001 0.000 0.248 230 N C -2.097 173.397 175.510 -0.026 0.000 1.221 230 N CA -1.340 51.696 53.050 -0.024 0.000 0.847 230 N CB 1.105 39.580 38.487 -0.020 0.000 1.150 230 N HN 0.322 nan 8.380 nan 0.000 0.507 231 P HA -0.012 nan 4.420 nan 0.000 0.216 231 P C 1.487 178.758 177.300 -0.049 0.000 1.153 231 P CA 0.797 63.879 63.100 -0.030 0.000 0.844 231 P CB 0.183 31.865 31.700 -0.030 0.000 0.787 232 G N 0.648 109.420 108.800 -0.046 0.000 2.469 232 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.219 232 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.219 232 G C 1.679 176.536 174.900 -0.072 0.000 1.150 232 G CA 1.443 46.513 45.100 -0.050 0.000 0.763 232 G HN 0.256 nan 8.290 nan 0.000 0.561 233 K N 1.168 121.526 120.400 -0.071 0.000 2.103 233 K HA 0.102 4.421 4.320 -0.001 0.000 0.207 233 K C 2.591 179.091 176.600 -0.167 0.000 1.048 233 K CA 1.724 57.959 56.287 -0.088 0.000 0.930 233 K CB -0.606 31.860 32.500 -0.057 0.000 0.716 233 K HN 0.199 nan 8.250 nan 0.000 0.444 234 A N 0.328 123.034 122.820 -0.191 0.000 1.898 234 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 234 A C 2.173 179.504 177.584 -0.422 0.000 1.181 234 A CA 1.554 53.354 52.037 -0.396 0.000 0.620 234 A CB -0.573 18.316 19.000 -0.186 0.000 0.819 234 A HN 0.323 nan 8.150 nan 0.000 0.442 235 I N 0.110 120.551 120.570 -0.216 0.000 2.179 235 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 235 I C 2.884 178.897 176.117 -0.172 0.000 1.088 235 I CA 1.350 62.551 61.300 -0.165 0.000 1.357 235 I CB -0.274 37.677 38.000 -0.081 0.000 1.051 235 I HN 0.303 nan 8.210 nan 0.000 0.409 236 A N -0.319 122.413 122.820 -0.146 0.000 2.019 236 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 236 A C 2.230 179.734 177.584 -0.134 0.000 1.164 236 A CA 1.862 53.833 52.037 -0.111 0.000 0.644 236 A CB -0.526 18.427 19.000 -0.078 0.000 0.805 236 A HN 0.399 nan 8.150 nan 0.000 0.449 237 E N -0.018 120.040 120.200 -0.236 0.000 2.152 237 E HA -0.038 4.311 4.350 -0.001 0.000 0.192 237 E C 1.657 178.122 176.600 -0.224 0.000 0.983 237 E CA 0.828 57.069 56.400 -0.265 0.000 0.818 237 E CB -0.291 29.126 29.700 -0.472 0.000 0.758 237 E HN 0.684 nan 8.360 nan 0.000 0.467 238 I N 0.418 120.825 120.570 -0.270 0.000 2.202 238 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 238 I C 2.146 178.230 176.117 -0.054 0.000 1.091 238 I CA 1.098 62.329 61.300 -0.115 0.000 1.368 238 I CB -0.232 37.699 38.000 -0.116 0.000 1.058 238 I HN 0.008 nan 8.210 nan 0.000 0.410 239 K N 0.978 121.332 120.400 -0.077 0.000 2.113 239 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 239 K C 2.108 178.748 176.600 0.067 0.000 1.047 239 K CA 1.500 57.785 56.287 -0.004 0.000 0.928 239 K CB -0.157 32.344 32.500 0.002 0.000 0.716 239 K HN 0.326 nan 8.250 nan 0.000 0.446 240 K N 0.338 120.758 120.400 0.034 0.000 2.057 240 K HA -0.030 4.289 4.320 -0.001 0.000 0.206 240 K C 2.161 178.815 176.600 0.090 0.000 1.050 240 K CA 1.275 57.595 56.287 0.055 0.000 0.935 240 K CB -0.059 32.459 32.500 0.030 0.000 0.715 240 K HN 0.133 nan 8.250 nan 0.000 0.439 241 M N 0.213 119.866 119.600 0.088 0.000 2.213 241 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 241 M C 2.145 178.572 176.300 0.213 0.000 1.062 241 M CA 1.211 56.584 55.300 0.121 0.000 1.105 241 M CB -0.143 32.510 32.600 0.088 0.000 1.385 241 M HN 0.134 nan 8.290 nan 0.000 0.417 242 M N -0.408 119.316 119.600 0.206 0.000 2.213 242 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 242 M C 2.188 178.711 176.300 0.372 0.000 1.062 242 M CA 1.391 56.905 55.300 0.357 0.000 1.105 242 M CB -1.008 31.761 32.600 0.282 0.000 1.385 242 M HN 0.308 nan 8.290 nan 0.000 0.417 243 A N -0.266 122.687 122.820 0.222 0.000 2.178 243 A HA 0.053 4.372 4.320 -0.001 0.000 0.211 243 A C 1.310 178.946 177.584 0.086 0.000 1.157 243 A CA 1.064 53.173 52.037 0.121 0.000 0.780 243 A CB -0.479 18.575 19.000 0.090 0.000 0.828 243 A HN 0.502 nan 8.150 nan 0.000 0.476 244 T N -2.298 112.346 114.554 0.150 0.000 3.516 244 T HA 0.516 4.866 4.350 -0.001 0.000 0.245 244 T C -0.570 174.246 174.700 0.193 0.000 1.077 244 T CA -0.543 61.627 62.100 0.117 0.000 1.222 244 T CB -1.070 67.855 68.868 0.095 0.000 1.045 244 T HN 0.531 nan 8.240 nan 0.000 0.585 245 Y N -0.736 119.581 120.300 0.028 0.000 2.470 245 Y HA 0.809 5.358 4.550 -0.001 0.000 0.341 245 Y C -1.054 174.855 175.900 0.016 0.000 1.021 245 Y CA -1.463 56.650 58.100 0.022 0.000 1.025 245 Y CB 1.517 39.993 38.460 0.027 0.000 1.266 245 Y HN -0.187 nan 8.280 nan 0.000 0.448 246 K N 2.539 122.929 120.400 -0.017 0.000 2.168 246 K HA 0.388 4.707 4.320 -0.001 0.000 0.239 246 K C -0.391 176.184 176.600 -0.043 0.000 0.999 246 K CA -0.745 55.486 56.287 -0.093 0.000 0.900 246 K CB 1.518 33.998 32.500 -0.033 0.000 1.111 246 K HN 1.063 nan 8.250 nan 0.000 0.452 247 E N 0.000 120.164 120.200 -0.061 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 247 E CB 0.000 29.703 29.700 0.005 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440