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 3ae6_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 31.708 31.700 0.014 0.000 0.726 10 R N 1.969 122.480 120.500 0.017 0.000 2.248 10 R HA 0.469 4.809 4.340 -0.001 0.000 0.337 10 R C 0.088 176.402 176.300 0.022 0.000 1.106 10 R CA -0.149 55.960 56.100 0.015 0.000 0.959 10 R CB 0.392 30.700 30.300 0.014 0.000 1.075 10 R HN 0.366 nan 8.270 nan 0.000 0.480 11 I N 2.860 123.441 120.570 0.017 0.000 2.331 11 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 11 I C 0.183 176.302 176.117 0.003 0.000 0.998 11 I CA -0.599 60.716 61.300 0.025 0.000 1.267 11 I CB 1.241 39.256 38.000 0.024 0.000 1.386 11 I HN 0.264 nan 8.210 nan 0.000 0.476 12 K N 6.199 126.606 120.400 0.012 0.000 2.259 12 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 12 K C -1.132 175.398 176.600 -0.117 0.000 0.936 12 K CA -0.662 55.567 56.287 -0.096 0.000 0.810 12 K CB 1.380 33.795 32.500 -0.143 0.000 1.143 12 K HN 0.352 nan 8.250 nan 0.000 0.427 13 K N 3.133 123.389 120.400 -0.240 0.000 2.185 13 K HA 0.377 4.696 4.320 -0.001 0.000 0.269 13 K C -1.085 175.310 176.600 -0.341 0.000 0.987 13 K CA -0.490 55.702 56.287 -0.157 0.000 0.865 13 K CB 0.905 33.350 32.500 -0.092 0.000 1.090 13 K HN 0.377 nan 8.250 nan 0.000 0.450 14 F N 1.495 121.472 119.950 0.045 0.000 2.403 14 F HA 0.339 4.865 4.527 -0.001 0.000 0.355 14 F C 0.162 175.982 175.800 0.032 0.000 1.119 14 F CA -0.841 57.188 58.000 0.048 0.000 1.007 14 F CB 1.734 40.784 39.000 0.084 0.000 1.194 14 F HN 0.478 nan 8.300 nan 0.000 0.443 15 A N 6.127 129.021 122.820 0.124 0.000 2.279 15 A HA 0.766 5.085 4.320 -0.001 0.000 0.306 15 A C -0.498 177.074 177.584 -0.020 0.000 1.300 15 A CA -0.302 51.754 52.037 0.030 0.000 0.925 15 A CB -0.147 18.853 19.000 -0.001 0.000 1.152 15 A HN 0.752 nan 8.150 nan 0.000 0.544 16 I N 1.748 122.307 120.570 -0.018 0.000 2.569 16 I HA 0.220 4.389 4.170 -0.001 0.000 0.296 16 I C -0.540 175.515 176.117 -0.103 0.000 1.028 16 I CA -0.863 60.405 61.300 -0.054 0.000 1.082 16 I CB 1.904 39.962 38.000 0.097 0.000 1.264 16 I HN 0.722 nan 8.210 nan 0.000 0.429 17 Y N 6.303 126.413 120.300 -0.315 0.000 2.526 17 Y HA 0.253 4.802 4.550 -0.001 0.000 0.330 17 Y C -0.231 175.602 175.900 -0.112 0.000 1.156 17 Y CA 0.281 58.245 58.100 -0.227 0.000 1.419 17 Y CB 0.334 38.682 38.460 -0.186 0.000 1.250 17 Y HN 0.402 nan 8.280 nan 0.000 0.540 18 R N 5.520 125.650 120.500 -0.616 0.000 2.574 18 R HA 0.247 4.586 4.340 -0.001 0.000 0.288 18 R C -2.178 173.779 176.300 -0.572 0.000 1.004 18 R CA -0.868 54.947 56.100 -0.475 0.000 0.895 18 R CB 1.763 31.800 30.300 -0.438 0.000 1.191 18 R HN 0.903 nan 8.270 nan 0.000 0.444 19 W N 2.561 123.644 121.300 -0.362 0.000 3.405 19 W HA 0.221 4.880 4.660 -0.001 0.000 0.329 19 W C -1.484 175.019 176.519 -0.026 0.000 1.142 19 W CA -0.534 56.697 57.345 -0.189 0.000 1.235 19 W CB 1.480 30.870 29.460 -0.116 0.000 1.341 19 W HN 0.413 nan 8.180 nan 0.000 0.481 20 D N 7.359 127.358 120.400 -0.668 0.000 2.441 20 D HA 0.402 5.041 4.640 -0.001 0.000 0.231 20 D C -1.289 174.359 176.300 -1.087 0.000 1.073 20 D CA -2.299 51.325 54.000 -0.627 0.000 0.850 20 D CB 2.446 43.069 40.800 -0.295 0.000 1.062 20 D HN 0.099 nan 8.370 nan 0.000 0.524 21 P HA -0.010 nan 4.420 nan 0.000 0.229 21 P C 0.150 177.223 177.300 -0.379 0.000 1.160 21 P CA 0.557 63.119 63.100 -0.897 0.000 0.777 21 P CB 0.573 31.995 31.700 -0.463 0.000 0.814 22 D N -0.227 119.999 120.400 -0.290 0.000 2.325 22 D HA 0.036 4.675 4.640 -0.001 0.000 0.225 22 D C 0.601 176.816 176.300 -0.141 0.000 1.096 22 D CA 0.402 54.306 54.000 -0.159 0.000 0.844 22 D CB 0.455 41.188 40.800 -0.112 0.000 0.925 22 D HN 0.273 nan 8.370 nan 0.000 0.513 23 K N 1.115 121.401 120.400 -0.190 0.000 2.323 23 K HA 0.234 4.553 4.320 -0.001 0.000 0.259 23 K C -0.624 175.913 176.600 -0.105 0.000 0.947 23 K CA -0.379 55.830 56.287 -0.131 0.000 0.819 23 K CB 1.449 33.870 32.500 -0.132 0.000 1.109 23 K HN -0.258 nan 8.250 nan 0.000 0.429 24 T N 1.801 116.324 114.554 -0.052 0.000 2.901 24 T HA 0.216 4.565 4.350 -0.001 0.000 0.301 24 T C 1.003 175.707 174.700 0.007 0.000 1.012 24 T CA 0.671 62.762 62.100 -0.014 0.000 1.135 24 T CB 0.964 69.829 68.868 -0.005 0.000 0.936 24 T HN 0.883 nan 8.240 nan 0.000 0.539 25 G N 2.290 111.117 108.800 0.045 0.000 2.155 25 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 25 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 25 G C -0.119 174.834 174.900 0.089 0.000 0.983 25 G CA 0.154 45.294 45.100 0.066 0.000 0.676 25 G HN 0.841 nan 8.290 nan 0.000 0.528 26 D N 0.634 121.093 120.400 0.097 0.000 2.264 26 D HA 0.568 5.208 4.640 -0.001 0.000 0.250 26 D C 0.489 177.040 176.300 0.418 0.000 1.113 26 D CA -0.117 53.968 54.000 0.142 0.000 0.871 26 D CB 0.664 41.448 40.800 -0.026 0.000 1.167 26 D HN 0.648 nan 8.370 nan 0.000 0.447 27 K N 2.147 122.793 120.400 0.411 0.000 2.400 27 K HA 0.678 4.997 4.320 -0.001 0.000 0.246 27 K C -2.759 174.089 176.600 0.413 0.000 0.995 27 K CA -1.798 54.747 56.287 0.429 0.000 0.840 27 K CB 1.608 34.227 32.500 0.198 0.000 1.293 27 K HN 0.045 nan 8.250 nan 0.000 0.445 28 P HA -0.114 nan 4.420 nan 0.000 0.259 28 P C -1.150 176.152 177.300 0.004 0.000 1.155 28 P CA 0.807 63.858 63.100 -0.082 0.000 0.759 28 P CB -0.093 31.587 31.700 -0.033 0.000 0.753 29 H N 1.547 120.502 119.070 -0.191 0.000 2.966 29 H HA 0.565 5.121 4.556 -0.001 0.000 0.330 29 H C -1.062 174.175 175.328 -0.152 0.000 1.292 29 H CA -1.117 54.867 56.048 -0.107 0.000 1.127 29 H CB 0.886 30.619 29.762 -0.049 0.000 1.863 29 H HN 0.107 nan 8.280 nan 0.000 0.543 30 M N 1.594 121.215 119.600 0.035 0.000 2.294 30 M HA 0.328 4.807 4.480 -0.001 0.000 0.335 30 M C -0.478 175.821 176.300 -0.002 0.000 1.079 30 M CA -0.373 54.903 55.300 -0.040 0.000 0.982 30 M CB 1.833 34.433 32.600 0.000 0.000 1.651 30 M HN 0.695 nan 8.290 nan 0.000 0.437 31 Q N 1.348 121.096 119.800 -0.087 0.000 2.340 31 Q HA 0.553 4.892 4.340 -0.001 0.000 0.268 31 Q C -1.213 174.563 176.000 -0.372 0.000 1.031 31 Q CA -0.335 55.348 55.803 -0.199 0.000 0.804 31 Q CB 1.981 30.598 28.738 -0.202 0.000 1.286 31 Q HN 0.729 nan 8.270 nan 0.000 0.448 32 T N 3.072 117.384 114.554 -0.403 0.000 2.829 32 T HA 0.505 4.854 4.350 -0.001 0.000 0.282 32 T C -1.104 173.311 174.700 -0.475 0.000 0.990 32 T CA -0.240 61.681 62.100 -0.298 0.000 1.028 32 T CB 0.418 69.214 68.868 -0.120 0.000 0.951 32 T HN 0.362 nan 8.240 nan 0.000 0.460 33 Y N 0.724 121.085 120.300 0.100 0.000 2.536 33 Y HA 0.470 5.020 4.550 -0.001 0.000 0.347 33 Y C 0.404 176.399 175.900 0.158 0.000 1.000 33 Y CA -1.327 56.836 58.100 0.106 0.000 1.051 33 Y CB 1.758 40.265 38.460 0.077 0.000 1.259 33 Y HN 0.635 nan 8.280 nan 0.000 0.468 34 E N 2.788 123.155 120.200 0.278 0.000 2.187 34 E HA 0.705 5.054 4.350 -0.001 0.000 0.268 34 E C -1.491 175.226 176.600 0.194 0.000 0.896 34 E CA -0.804 55.717 56.400 0.202 0.000 0.766 34 E CB 2.376 32.143 29.700 0.112 0.000 1.142 34 E HN 0.330 nan 8.360 nan 0.000 0.408 35 I N 2.187 122.881 120.570 0.206 0.000 2.656 35 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 35 I C -1.155 175.041 176.117 0.131 0.000 1.144 35 I CA -0.856 60.545 61.300 0.168 0.000 1.038 35 I CB 2.089 40.206 38.000 0.195 0.000 1.244 35 I HN 0.732 nan 8.210 nan 0.000 0.420 36 D N 5.346 125.796 120.400 0.085 0.000 2.277 36 D HA 0.196 4.835 4.640 -0.001 0.000 0.249 36 D C 0.885 177.222 176.300 0.063 0.000 1.134 36 D CA -0.237 53.800 54.000 0.062 0.000 0.863 36 D CB 1.162 41.988 40.800 0.043 0.000 1.143 36 D HN 0.266 nan 8.370 nan 0.000 0.458 37 L N 3.746 125.005 121.223 0.059 0.000 2.395 37 L HA -0.026 4.313 4.340 -0.001 0.000 0.218 37 L C 1.247 178.139 176.870 0.037 0.000 1.130 37 L CA 0.694 55.568 54.840 0.056 0.000 0.826 37 L CB -0.806 41.285 42.059 0.053 0.000 0.941 37 L HN 0.504 nan 8.230 nan 0.000 0.451 38 N N 0.912 119.630 118.700 0.030 0.000 2.309 38 N HA -0.151 4.588 4.740 -0.001 0.000 0.182 38 N C 1.156 176.677 175.510 0.020 0.000 1.018 38 N CA 1.037 54.100 53.050 0.022 0.000 0.876 38 N CB -0.214 38.284 38.487 0.019 0.000 0.972 38 N HN 0.539 nan 8.380 nan 0.000 0.434 39 N N -1.241 117.472 118.700 0.022 0.000 2.220 39 N HA 0.109 4.848 4.740 -0.001 0.000 0.195 39 N C -0.151 175.368 175.510 0.014 0.000 1.123 39 N CA -0.148 52.912 53.050 0.016 0.000 0.874 39 N CB 0.575 39.071 38.487 0.015 0.000 0.995 39 N HN 0.023 nan 8.380 nan 0.000 0.498 40 C N 0.949 120.261 119.300 0.021 0.000 2.366 40 C HA 0.747 5.206 4.460 -0.001 0.000 0.345 40 C C 1.272 176.272 174.990 0.017 0.000 1.209 40 C CA -0.642 58.386 59.018 0.017 0.000 2.050 40 C CB -0.269 27.489 27.740 0.030 0.000 2.359 40 C HN 0.462 nan 8.230 nan 0.000 0.527 41 G N 4.453 113.257 108.800 0.008 0.000 2.636 41 G HA2 0.358 4.317 3.960 -0.001 0.000 0.246 41 G HA3 0.358 4.317 3.960 -0.001 0.000 0.246 41 G C -1.734 173.177 174.900 0.018 0.000 1.216 41 G CA -0.514 44.592 45.100 0.010 0.000 0.854 41 G HN 0.638 nan 8.290 nan 0.000 0.572 42 P HA -0.028 nan 4.420 nan 0.000 0.220 42 P C 0.770 178.088 177.300 0.031 0.000 1.148 42 P CA 0.952 64.067 63.100 0.026 0.000 0.803 42 P CB 0.167 31.878 31.700 0.019 0.000 0.782 43 M N -1.511 118.100 119.600 0.018 0.000 2.283 43 M HA 0.083 4.562 4.480 -0.001 0.000 0.314 43 M C 1.590 177.892 176.300 0.003 0.000 1.153 43 M CA -0.636 54.671 55.300 0.013 0.000 1.084 43 M CB 0.340 32.941 32.600 0.001 0.000 1.468 43 M HN -0.315 nan 8.290 nan 0.000 0.474 44 V N 1.197 121.112 119.914 0.001 0.000 2.358 44 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 44 V C 2.124 178.128 176.094 -0.150 0.000 1.047 44 V CA 1.294 63.573 62.300 -0.034 0.000 1.035 44 V CB -0.845 30.979 31.823 0.002 0.000 0.658 44 V HN 0.766 nan 8.190 nan 0.000 0.452 45 L N 0.559 121.714 121.223 -0.113 0.000 2.046 45 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 45 L C 2.182 178.983 176.870 -0.115 0.000 1.077 45 L CA 2.010 56.770 54.840 -0.132 0.000 0.747 45 L CB -0.829 41.204 42.059 -0.043 0.000 0.896 45 L HN 0.315 nan 8.230 nan 0.000 0.432 46 D N -0.152 120.203 120.400 -0.074 0.000 2.133 46 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 46 D C 2.120 178.353 176.300 -0.111 0.000 0.997 46 D CA 1.615 55.580 54.000 -0.059 0.000 0.840 46 D CB -0.142 40.640 40.800 -0.029 0.000 0.947 46 D HN 0.535 nan 8.370 nan 0.000 0.452 47 A N 0.379 123.085 122.820 -0.191 0.000 1.930 47 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 47 A C 2.403 179.722 177.584 -0.442 0.000 1.176 47 A CA 0.444 52.279 52.037 -0.337 0.000 0.632 47 A CB -0.585 18.087 19.000 -0.546 0.000 0.819 47 A HN 0.153 nan 8.150 nan 0.000 0.445 48 L N -0.443 120.504 121.223 -0.460 0.000 2.017 48 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 48 L C 2.410 179.111 176.870 -0.282 0.000 1.073 48 L CA 1.439 55.935 54.840 -0.574 0.000 0.745 48 L CB -0.450 41.073 42.059 -0.894 0.000 0.894 48 L HN 0.382 nan 8.230 nan 0.000 0.432 49 I N -0.586 119.952 120.570 -0.053 0.000 2.315 49 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 49 I C 2.607 178.726 176.117 0.004 0.000 1.117 49 I CA 1.076 62.458 61.300 0.136 0.000 1.404 49 I CB -0.300 37.769 38.000 0.116 0.000 1.071 49 I HN 0.207 nan 8.210 nan 0.000 0.419 50 K N 1.528 121.884 120.400 -0.073 0.000 2.032 50 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 50 K C 2.135 178.676 176.600 -0.100 0.000 1.048 50 K CA 2.053 58.294 56.287 -0.078 0.000 0.927 50 K CB -0.180 32.267 32.500 -0.087 0.000 0.712 50 K HN 0.420 nan 8.250 nan 0.000 0.441 51 I N -0.791 119.670 120.570 -0.183 0.000 2.617 51 I HA -0.039 4.131 4.170 -0.001 0.000 0.256 51 I C 1.923 177.919 176.117 -0.203 0.000 1.167 51 I CA 1.179 62.332 61.300 -0.245 0.000 1.469 51 I CB -0.165 37.542 38.000 -0.488 0.000 1.098 51 I HN -0.054 nan 8.210 nan 0.000 0.436 52 K N 1.559 121.896 120.400 -0.106 0.000 2.057 52 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 52 K C 1.783 178.369 176.600 -0.024 0.000 1.050 52 K CA 1.849 58.133 56.287 -0.005 0.000 0.935 52 K CB -0.368 32.242 32.500 0.182 0.000 0.715 52 K HN 0.366 nan 8.250 nan 0.000 0.439 53 N N 0.315 119.002 118.700 -0.023 0.000 2.207 53 N HA -0.050 4.689 4.740 -0.001 0.000 0.182 53 N C 1.208 176.704 175.510 -0.023 0.000 1.020 53 N CA 1.363 54.400 53.050 -0.022 0.000 0.858 53 N CB 0.148 38.626 38.487 -0.016 0.000 0.991 53 N HN 0.420 nan 8.380 nan 0.000 0.427 54 E N -0.770 119.412 120.200 -0.029 0.000 2.206 54 E HA 0.162 4.512 4.350 -0.001 0.000 0.195 54 E C 1.237 177.832 176.600 -0.008 0.000 0.935 54 E CA 0.154 56.544 56.400 -0.016 0.000 0.875 54 E CB 0.580 30.272 29.700 -0.012 0.000 0.841 54 E HN 0.112 nan 8.360 nan 0.000 0.477 55 I N 0.667 121.223 120.570 -0.023 0.000 2.726 55 I HA 0.073 4.242 4.170 -0.001 0.000 0.243 55 I C 0.400 176.531 176.117 0.023 0.000 1.082 55 I CA 0.763 62.070 61.300 0.012 0.000 1.447 55 I CB -0.379 37.641 38.000 0.034 0.000 1.250 55 I HN -0.042 nan 8.210 nan 0.000 0.453 56 D N 0.268 120.651 120.400 -0.030 0.000 2.575 56 D HA 0.200 4.839 4.640 -0.001 0.000 0.250 56 D C 0.115 176.401 176.300 -0.023 0.000 1.279 56 D CA -0.179 53.828 54.000 0.011 0.000 0.925 56 D CB 1.201 42.069 40.800 0.114 0.000 1.261 56 D HN 0.038 nan 8.370 nan 0.000 0.567 57 S N 1.401 117.099 115.700 -0.004 0.000 2.685 57 S HA 0.092 4.561 4.470 -0.001 0.000 0.240 57 S C 0.929 175.525 174.600 -0.007 0.000 0.967 57 S CA -0.365 57.827 58.200 -0.014 0.000 1.009 57 S CB 0.124 63.311 63.200 -0.021 0.000 0.776 57 S HN 0.390 nan 8.310 nan 0.000 0.467 58 T N 1.397 115.961 114.554 0.017 0.000 3.040 58 T HA 0.227 4.576 4.350 -0.001 0.000 0.252 58 T C 0.473 175.200 174.700 0.045 0.000 1.064 58 T CA -0.285 61.830 62.100 0.024 0.000 1.110 58 T CB -0.253 68.639 68.868 0.040 0.000 0.921 58 T HN 0.379 nan 8.240 nan 0.000 0.480 59 L N 3.951 125.216 121.223 0.071 0.000 2.742 59 L HA 0.114 4.453 4.340 -0.001 0.000 0.275 59 L C -0.373 176.617 176.870 0.200 0.000 1.141 59 L CA 0.800 55.729 54.840 0.149 0.000 0.987 59 L CB -0.683 41.446 42.059 0.116 0.000 1.319 59 L HN -0.020 nan 8.230 nan 0.000 0.478 60 T N 7.086 121.736 114.554 0.160 0.000 2.743 60 T HA 0.583 4.932 4.350 -0.001 0.000 0.292 60 T C -0.537 174.261 174.700 0.163 0.000 0.972 60 T CA -0.105 62.020 62.100 0.043 0.000 0.967 60 T CB 0.038 68.919 68.868 0.022 0.000 0.926 60 T HN 0.405 nan 8.240 nan 0.000 0.459 61 F N 0.019 119.971 119.950 0.004 0.000 2.643 61 F HA 0.714 5.240 4.527 -0.001 0.000 0.314 61 F C -0.499 175.306 175.800 0.007 0.000 1.096 61 F CA -1.751 56.254 58.000 0.008 0.000 0.953 61 F CB 1.305 40.300 39.000 -0.009 0.000 1.345 61 F HN 0.122 nan 8.300 nan 0.000 0.468 62 R N 2.087 122.709 120.500 0.204 0.000 2.349 62 R HA 0.666 5.006 4.340 -0.001 0.000 0.299 62 R C -0.508 175.892 176.300 0.167 0.000 1.027 62 R CA -0.896 55.270 56.100 0.109 0.000 0.958 62 R CB 1.368 31.728 30.300 0.101 0.000 1.047 62 R HN 0.877 nan 8.270 nan 0.000 0.468 63 R N 0.360 120.911 120.500 0.084 0.000 2.690 63 R HA 0.364 4.704 4.340 -0.001 0.000 0.269 63 R C -1.249 175.076 176.300 0.043 0.000 1.037 63 R CA -0.608 55.549 56.100 0.095 0.000 0.877 63 R CB 1.504 31.901 30.300 0.162 0.000 1.255 63 R HN 0.643 nan 8.270 nan 0.000 0.467 64 S N -0.372 115.353 115.700 0.042 0.000 5.461 64 S HA 0.025 4.494 4.470 -0.001 0.000 0.132 64 S C 1.456 176.070 174.600 0.024 0.000 1.056 64 S CA 0.568 58.783 58.200 0.025 0.000 1.361 64 S CB -0.804 62.411 63.200 0.024 0.000 2.077 64 S HN 0.839 nan 8.310 nan 0.000 0.692 65 C N 3.995 123.310 119.300 0.025 0.000 2.446 65 C HA 0.364 4.823 4.460 -0.001 0.000 0.279 65 C C 1.363 176.365 174.990 0.020 0.000 1.366 65 C CA 1.053 60.084 59.018 0.020 0.000 1.763 65 C CB -1.866 25.886 27.740 0.020 0.000 1.929 65 C HN 0.968 nan 8.230 nan 0.000 0.509 66 R N 1.093 121.608 120.500 0.025 0.000 3.301 66 R HA -0.266 4.073 4.340 -0.001 0.000 0.249 66 R C 0.114 176.423 176.300 0.015 0.000 0.964 66 R CA 1.746 57.859 56.100 0.021 0.000 0.653 66 R CB -2.801 27.512 30.300 0.022 0.000 1.043 66 R HN 0.802 nan 8.270 nan 0.000 0.454 67 E N -1.119 119.090 120.200 0.014 0.000 2.576 67 E HA 0.193 4.542 4.350 -0.001 0.000 0.214 67 E C 0.951 177.556 176.600 0.008 0.000 0.859 67 E CA 0.286 56.693 56.400 0.011 0.000 1.399 67 E CB 0.630 30.337 29.700 0.012 0.000 1.374 67 E HN 0.699 nan 8.360 nan 0.000 0.718 68 G N 1.823 110.628 108.800 0.009 0.000 2.140 68 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.211 68 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.211 68 G C 0.162 175.063 174.900 0.002 0.000 1.013 68 G CA 0.390 45.492 45.100 0.004 0.000 0.705 68 G HN 0.267 nan 8.290 nan 0.000 0.508 69 I N -3.886 116.689 120.570 0.009 0.000 3.376 69 I HA 0.511 4.680 4.170 -0.001 0.000 0.326 69 I C 0.950 177.079 176.117 0.019 0.000 1.538 69 I CA -0.794 60.512 61.300 0.011 0.000 0.989 69 I CB -0.254 37.754 38.000 0.013 0.000 1.413 69 I HN -0.030 nan 8.210 nan 0.000 0.547 70 C N 0.232 119.545 119.300 0.022 0.000 2.544 70 C HA 0.706 5.165 4.460 -0.001 0.000 0.475 70 C C 1.893 176.906 174.990 0.038 0.000 1.360 70 C CA 0.584 59.621 59.018 0.032 0.000 2.555 70 C CB 0.162 27.923 27.740 0.034 0.000 3.012 70 C HN 0.861 nan 8.230 nan 0.000 0.552 71 G N 1.205 110.022 108.800 0.029 0.000 2.137 71 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.237 71 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.237 71 G C 0.744 175.668 174.900 0.039 0.000 1.002 71 G CA 0.787 45.901 45.100 0.024 0.000 0.702 71 G HN 0.454 nan 8.290 nan 0.000 0.515 72 S N -0.600 115.129 115.700 0.048 0.000 2.348 72 S HA -0.070 4.399 4.470 -0.001 0.000 0.219 72 S C 2.392 177.030 174.600 0.063 0.000 1.033 72 S CA 1.393 59.631 58.200 0.063 0.000 0.974 72 S CB -0.343 62.894 63.200 0.063 0.000 0.868 72 S HN 1.490 nan 8.310 nan 0.000 0.459 73 C N 2.904 122.239 119.300 0.058 0.000 2.313 73 C HA 0.743 5.203 4.460 -0.001 0.000 0.369 73 C C 0.927 175.931 174.990 0.022 0.000 1.303 73 C CA -1.745 57.310 59.018 0.061 0.000 1.666 73 C CB -2.473 25.302 27.740 0.058 0.000 1.793 73 C HN 0.372 nan 8.230 nan 0.000 0.590 74 A N 2.356 125.180 122.820 0.008 0.000 2.444 74 A HA 0.666 4.985 4.320 -0.001 0.000 0.273 74 A C 0.040 177.610 177.584 -0.024 0.000 1.136 74 A CA 0.200 52.223 52.037 -0.023 0.000 0.799 74 A CB -0.128 18.837 19.000 -0.057 0.000 1.081 74 A HN 0.964 nan 8.150 nan 0.000 0.509 75 M N 1.646 121.233 119.600 -0.022 0.000 2.773 75 M HA 0.416 4.896 4.480 -0.001 0.000 0.270 75 M C -0.871 175.427 176.300 -0.003 0.000 1.238 75 M CA -0.861 54.429 55.300 -0.015 0.000 0.832 75 M CB 1.677 34.271 32.600 -0.010 0.000 1.672 75 M HN 0.453 nan 8.290 nan 0.000 0.480 76 N N 2.436 121.145 118.700 0.015 0.000 2.482 76 N HA 0.259 4.998 4.740 -0.001 0.000 0.242 76 N C -1.443 174.118 175.510 0.085 0.000 1.100 76 N CA -0.155 52.920 53.050 0.042 0.000 0.946 76 N CB 0.436 38.944 38.487 0.034 0.000 1.227 76 N HN 0.608 nan 8.380 nan 0.000 0.508 77 I N 3.147 123.754 120.570 0.061 0.000 2.315 77 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 77 I C 0.628 176.793 176.117 0.080 0.000 1.006 77 I CA -0.370 60.974 61.300 0.074 0.000 1.265 77 I CB 0.560 38.591 38.000 0.051 0.000 1.387 77 I HN 0.509 nan 8.210 nan 0.000 0.475 78 N N 5.008 123.774 118.700 0.109 0.000 2.721 78 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 78 N C 1.014 176.563 175.510 0.065 0.000 1.072 78 N CA 1.151 54.254 53.050 0.089 0.000 0.710 78 N CB -1.006 37.514 38.487 0.056 0.000 0.993 78 N HN 1.142 nan 8.380 nan 0.000 0.547 79 G N -1.883 106.958 108.800 0.067 0.000 2.160 79 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.244 79 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.244 79 G C 0.281 175.197 174.900 0.027 0.000 1.022 79 G CA 0.505 45.618 45.100 0.023 0.000 0.741 79 G HN 1.012 nan 8.290 nan 0.000 0.508 80 G N -0.438 108.382 108.800 0.033 0.000 2.739 80 G HA2 0.513 4.472 3.960 -0.001 0.000 0.291 80 G HA3 0.513 4.472 3.960 -0.001 0.000 0.291 80 G C -0.596 174.315 174.900 0.019 0.000 1.478 80 G CA -0.741 44.374 45.100 0.025 0.000 1.062 80 G HN 0.192 nan 8.290 nan 0.000 0.532 81 N N 2.129 120.836 118.700 0.012 0.000 2.406 81 N HA 0.329 5.068 4.740 -0.001 0.000 0.269 81 N C 0.542 176.043 175.510 -0.016 0.000 1.210 81 N CA 0.150 53.197 53.050 -0.005 0.000 0.966 81 N CB 1.010 39.490 38.487 -0.012 0.000 1.293 81 N HN 0.718 nan 8.380 nan 0.000 0.491 82 T N -1.915 112.631 114.554 -0.012 0.000 2.804 82 T HA 0.569 4.918 4.350 -0.001 0.000 0.290 82 T C -0.058 174.633 174.700 -0.016 0.000 1.099 82 T CA -0.969 61.122 62.100 -0.015 0.000 1.011 82 T CB 0.827 69.691 68.868 -0.006 0.000 1.291 82 T HN 0.094 nan 8.240 nan 0.000 0.523 83 L N 1.349 122.564 121.223 -0.014 0.000 2.349 83 L HA 0.544 4.883 4.340 -0.001 0.000 0.275 83 L C 1.684 178.549 176.870 -0.008 0.000 1.115 83 L CA -0.719 54.115 54.840 -0.010 0.000 0.820 83 L CB 0.847 42.902 42.059 -0.007 0.000 1.135 83 L HN 1.024 nan 8.230 nan 0.000 0.445 84 A N 1.830 124.643 122.820 -0.013 0.000 2.119 84 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 84 A C 1.901 179.473 177.584 -0.020 0.000 1.152 84 A CA 1.045 53.066 52.037 -0.026 0.000 0.708 84 A CB -0.626 18.337 19.000 -0.062 0.000 0.805 84 A HN 0.977 nan 8.150 nan 0.000 0.460 85 C N -3.448 115.848 119.300 -0.007 0.000 2.697 85 C HA 0.291 4.750 4.460 -0.001 0.000 0.267 85 C C 1.981 176.972 174.990 0.002 0.000 1.278 85 C CA 0.855 59.872 59.018 -0.001 0.000 1.708 85 C CB -1.060 26.685 27.740 0.010 0.000 1.860 85 C HN 0.365 nan 8.230 nan 0.000 0.589 86 T N 0.024 114.579 114.554 0.001 0.000 3.038 86 T HA 0.146 4.495 4.350 -0.001 0.000 0.244 86 T C 0.752 175.455 174.700 0.004 0.000 1.016 86 T CA 0.236 62.337 62.100 0.001 0.000 1.098 86 T CB -0.127 68.740 68.868 -0.002 0.000 0.954 86 T HN 0.390 nan 8.240 nan 0.000 0.469 87 R N 3.711 124.215 120.500 0.005 0.000 2.401 87 R HA 0.203 4.542 4.340 -0.001 0.000 0.299 87 R C -0.098 176.214 176.300 0.020 0.000 1.064 87 R CA -0.333 55.775 56.100 0.012 0.000 1.000 87 R CB 0.142 30.451 30.300 0.015 0.000 0.973 87 R HN 0.349 nan 8.270 nan 0.000 0.438 88 R N 4.640 125.154 120.500 0.023 0.000 2.404 88 R HA 0.381 4.720 4.340 -0.001 0.000 0.291 88 R C -0.208 176.119 176.300 0.046 0.000 1.025 88 R CA -0.749 55.370 56.100 0.032 0.000 0.991 88 R CB 0.642 30.956 30.300 0.024 0.000 1.053 88 R HN 0.463 nan 8.270 nan 0.000 0.479 89 I N 1.559 122.172 120.570 0.072 0.000 2.710 89 I HA -0.087 4.082 4.170 -0.001 0.000 0.286 89 I C 0.356 176.497 176.117 0.040 0.000 1.181 89 I CA 0.034 61.392 61.300 0.096 0.000 1.430 89 I CB 0.196 38.303 38.000 0.179 0.000 1.367 89 I HN 0.616 nan 8.210 nan 0.000 0.577 90 D N 4.660 125.066 120.400 0.009 0.000 2.346 90 D HA -0.016 4.623 4.640 -0.001 0.000 0.267 90 D C 1.460 177.743 176.300 -0.029 0.000 1.320 90 D CA 0.044 54.035 54.000 -0.015 0.000 0.951 90 D CB 0.761 41.543 40.800 -0.030 0.000 1.079 90 D HN 0.675 nan 8.370 nan 0.000 0.509 91 T N 0.941 115.488 114.554 -0.011 0.000 2.946 91 T HA -0.232 4.118 4.350 -0.001 0.000 0.271 91 T C 1.028 175.713 174.700 -0.025 0.000 1.104 91 T CA 0.260 62.354 62.100 -0.011 0.000 1.114 91 T CB -0.443 68.425 68.868 -0.000 0.000 0.867 91 T HN 0.376 nan 8.240 nan 0.000 0.513 92 N N 1.168 119.850 118.700 -0.030 0.000 2.423 92 N HA 0.128 4.868 4.740 -0.001 0.000 0.275 92 N C 0.749 176.227 175.510 -0.054 0.000 1.283 92 N CA -0.162 52.868 53.050 -0.034 0.000 0.932 92 N CB 0.024 38.493 38.487 -0.029 0.000 1.185 92 N HN 0.329 nan 8.380 nan 0.000 0.483 93 L N 1.839 123.034 121.223 -0.047 0.000 2.552 93 L HA -0.006 4.334 4.340 -0.001 0.000 0.227 93 L C 1.067 177.902 176.870 -0.059 0.000 1.146 93 L CA 0.352 55.156 54.840 -0.060 0.000 0.858 93 L CB -0.177 41.858 42.059 -0.039 0.000 0.969 93 L HN 0.572 nan 8.230 nan 0.000 0.451 94 D N 0.032 120.405 120.400 -0.046 0.000 2.183 94 D HA -0.036 4.604 4.640 -0.001 0.000 0.203 94 D C 0.800 177.073 176.300 -0.046 0.000 0.969 94 D CA 0.956 54.933 54.000 -0.038 0.000 0.842 94 D CB 0.180 40.965 40.800 -0.026 0.000 0.957 94 D HN 0.141 nan 8.370 nan 0.000 0.484 95 K N 1.296 121.662 120.400 -0.057 0.000 2.172 95 K HA 0.278 4.597 4.320 -0.001 0.000 0.276 95 K C -0.417 176.123 176.600 -0.100 0.000 1.013 95 K CA -0.561 55.690 56.287 -0.061 0.000 0.913 95 K CB 2.664 35.135 32.500 -0.050 0.000 1.055 95 K HN -0.130 nan 8.250 nan 0.000 0.461 96 V N 2.590 122.452 119.914 -0.086 0.000 2.406 96 V HA 0.132 4.251 4.120 -0.001 0.000 0.272 96 V C -0.248 175.783 176.094 -0.105 0.000 1.043 96 V CA -0.279 61.950 62.300 -0.119 0.000 0.915 96 V CB 1.111 32.892 31.823 -0.071 0.000 0.988 96 V HN 0.712 nan 8.190 nan 0.000 0.466 97 S N 7.174 122.760 115.700 -0.190 0.000 2.455 97 S HA 0.297 4.767 4.470 -0.001 0.000 0.278 97 S C -0.122 174.494 174.600 0.027 0.000 1.216 97 S CA -0.228 57.919 58.200 -0.088 0.000 1.055 97 S CB 0.131 63.249 63.200 -0.137 0.000 0.939 97 S HN 0.747 nan 8.310 nan 0.000 0.494 98 K N 3.194 123.635 120.400 0.069 0.000 2.267 98 K HA 0.358 4.678 4.320 -0.001 0.000 0.282 98 K C -0.910 175.756 176.600 0.110 0.000 1.078 98 K CA -0.279 56.068 56.287 0.101 0.000 0.903 98 K CB 0.609 33.248 32.500 0.232 0.000 1.111 98 K HN 0.393 nan 8.250 nan 0.000 0.475 99 I N 3.695 124.253 120.570 -0.021 0.000 2.378 99 I HA 0.285 4.455 4.170 -0.001 0.000 0.291 99 I C -0.753 175.245 176.117 -0.198 0.000 0.992 99 I CA -0.440 60.849 61.300 -0.018 0.000 1.154 99 I CB 0.657 38.657 38.000 -0.000 0.000 1.315 99 I HN 0.442 nan 8.210 nan 0.000 0.448 100 Y N 6.522 126.824 120.300 0.003 0.000 2.576 100 Y HA 0.578 5.127 4.550 -0.001 0.000 0.346 100 Y C -2.306 173.521 175.900 -0.122 0.000 1.018 100 Y CA -2.215 55.847 58.100 -0.063 0.000 1.050 100 Y CB 2.085 40.481 38.460 -0.108 0.000 1.280 100 Y HN 0.364 nan 8.280 nan 0.000 0.474 101 P HA 0.140 nan 4.420 nan 0.000 0.274 101 P C -0.731 176.497 177.300 -0.119 0.000 1.237 101 P CA -0.284 62.750 63.100 -0.110 0.000 0.793 101 P CB 0.967 32.535 31.700 -0.220 0.000 0.977 102 L N 2.799 123.966 121.223 -0.093 0.000 2.640 102 L HA 0.007 4.346 4.340 -0.001 0.000 0.280 102 L C -1.748 175.034 176.870 -0.146 0.000 1.229 102 L CA -1.100 53.684 54.840 -0.094 0.000 0.919 102 L CB -1.002 41.005 42.059 -0.087 0.000 1.168 102 L HN 0.269 nan 8.230 nan 0.000 0.496 103 P HA -0.071 nan 4.420 nan 0.000 0.269 103 P C -0.022 177.046 177.300 -0.387 0.000 1.209 103 P CA -0.001 62.880 63.100 -0.364 0.000 0.776 103 P CB 0.266 31.696 31.700 -0.450 0.000 0.876 104 H N 1.478 120.151 119.070 -0.662 0.000 2.506 104 H HA -0.177 4.378 4.556 -0.001 0.000 0.323 104 H C -1.123 174.014 175.328 -0.318 0.000 1.076 104 H CA 0.760 56.476 56.048 -0.553 0.000 1.108 104 H CB -0.862 28.463 29.762 -0.728 0.000 1.569 104 H HN 0.302 nan 8.280 nan 0.000 0.399 105 M N 1.801 121.209 119.600 -0.320 0.000 2.433 105 M HA 0.115 4.594 4.480 -0.001 0.000 0.290 105 M C -0.469 175.678 176.300 -0.255 0.000 1.173 105 M CA -0.785 54.400 55.300 -0.192 0.000 0.905 105 M CB 1.586 34.157 32.600 -0.048 0.000 1.692 105 M HN 0.071 nan 8.290 nan 0.000 0.462 106 Y N 1.583 121.821 120.300 -0.103 0.000 2.713 106 Y HA 0.123 4.672 4.550 -0.001 0.000 0.341 106 Y C 0.698 176.561 175.900 -0.062 0.000 1.167 106 Y CA 0.025 58.064 58.100 -0.102 0.000 1.503 106 Y CB -0.114 38.315 38.460 -0.053 0.000 1.199 106 Y HN 0.251 nan 8.280 nan 0.000 0.525 107 V N 6.646 126.567 119.914 0.011 0.000 2.439 107 V HA -0.049 4.070 4.120 -0.001 0.000 0.271 107 V C 1.241 177.461 176.094 0.210 0.000 1.040 107 V CA 0.150 62.494 62.300 0.073 0.000 1.002 107 V CB 0.106 31.962 31.823 0.056 0.000 1.000 107 V HN 0.800 nan 8.190 nan 0.000 0.477 108 I N 3.042 123.767 120.570 0.257 0.000 2.333 108 I HA 0.071 4.240 4.170 -0.001 0.000 0.246 108 I C 1.039 177.415 176.117 0.431 0.000 1.106 108 I CA 1.017 62.505 61.300 0.313 0.000 1.411 108 I CB -0.015 38.104 38.000 0.199 0.000 1.082 108 I HN 0.592 nan 8.210 nan 0.000 0.420 109 K N 0.556 121.183 120.400 0.377 0.000 2.609 109 K HA 0.059 4.378 4.320 -0.001 0.000 0.261 109 K C -1.439 175.339 176.600 0.297 0.000 0.945 109 K CA -0.501 55.996 56.287 0.351 0.000 0.898 109 K CB 1.031 33.625 32.500 0.156 0.000 1.349 109 K HN -0.051 nan 8.250 nan 0.000 0.420 110 D N 3.767 124.365 120.400 0.330 0.000 2.692 110 D HA -0.206 4.434 4.640 -0.001 0.000 0.233 110 D C 0.176 176.635 176.300 0.265 0.000 1.172 110 D CA 1.937 56.094 54.000 0.262 0.000 0.636 110 D CB -0.721 40.180 40.800 0.169 0.000 1.028 110 D HN 0.686 nan 8.370 nan 0.000 0.419 111 L N -4.516 116.879 121.223 0.287 0.000 4.126 111 L HA -0.226 4.114 4.340 -0.001 0.000 0.410 111 L C 0.000 176.951 176.870 0.134 0.000 0.804 111 L CA 0.207 55.149 54.840 0.169 0.000 2.157 111 L CB -1.104 41.041 42.059 0.144 0.000 1.460 111 L HN 0.108 nan 8.230 nan 0.000 0.573 112 V N 2.158 122.168 119.914 0.160 0.000 2.333 112 V HA 0.448 4.567 4.120 -0.001 0.000 0.274 112 V C -1.788 174.377 176.094 0.118 0.000 1.028 112 V CA -0.991 61.388 62.300 0.131 0.000 0.851 112 V CB 1.306 33.209 31.823 0.133 0.000 1.000 112 V HN -0.086 nan 8.190 nan 0.000 0.456 113 P HA 0.343 nan 4.420 nan 0.000 0.285 113 P C -1.092 176.261 177.300 0.088 0.000 1.280 113 P CA -0.740 62.400 63.100 0.067 0.000 0.862 113 P CB 1.286 32.991 31.700 0.009 0.000 1.153 114 D N 0.982 121.450 120.400 0.114 0.000 2.393 114 D HA 0.152 4.791 4.640 -0.001 0.000 0.232 114 D C 0.634 176.994 176.300 0.100 0.000 1.192 114 D CA -0.039 54.035 54.000 0.124 0.000 0.882 114 D CB -0.332 40.552 40.800 0.139 0.000 1.038 114 D HN 0.178 nan 8.370 nan 0.000 0.499 115 L N 2.393 123.646 121.223 0.050 0.000 2.592 115 L HA 0.002 4.341 4.340 -0.001 0.000 0.227 115 L C 2.264 179.086 176.870 -0.080 0.000 1.127 115 L CA 0.065 54.839 54.840 -0.111 0.000 0.884 115 L CB -0.172 41.651 42.059 -0.395 0.000 1.065 115 L HN 0.324 nan 8.230 nan 0.000 0.457 116 S N -0.407 115.383 115.700 0.150 0.000 2.419 116 S HA -0.237 4.233 4.470 -0.001 0.000 0.235 116 S C 1.718 176.447 174.600 0.215 0.000 1.019 116 S CA 1.739 60.104 58.200 0.275 0.000 0.982 116 S CB -0.477 62.851 63.200 0.213 0.000 0.789 116 S HN 0.530 nan 8.310 nan 0.000 0.490 117 N N 0.973 119.777 118.700 0.172 0.000 2.171 117 N HA -0.023 4.716 4.740 -0.001 0.000 0.184 117 N C 1.393 177.024 175.510 0.201 0.000 1.021 117 N CA 1.159 54.313 53.050 0.173 0.000 0.854 117 N CB -0.569 38.022 38.487 0.173 0.000 0.994 117 N HN 0.417 nan 8.380 nan 0.000 0.426 118 F N 0.244 120.222 119.950 0.046 0.000 2.095 118 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 118 F C 1.473 177.296 175.800 0.039 0.000 1.104 118 F CA 1.495 59.496 58.000 0.002 0.000 1.232 118 F CB -0.599 38.298 39.000 -0.171 0.000 0.987 118 F HN 0.083 nan 8.300 nan 0.000 0.475 119 Y N 0.513 120.860 120.300 0.078 0.000 2.181 119 Y HA -0.102 4.447 4.550 -0.001 0.000 0.288 119 Y C 2.693 178.604 175.900 0.017 0.000 1.146 119 Y CA 0.888 58.990 58.100 0.003 0.000 1.164 119 Y CB -1.635 36.893 38.460 0.113 0.000 0.982 119 Y HN 0.169 nan 8.280 nan 0.000 0.515 120 A N -0.086 122.854 122.820 0.200 0.000 1.972 120 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 120 A C 2.132 179.754 177.584 0.064 0.000 1.169 120 A CA 1.764 53.874 52.037 0.122 0.000 0.635 120 A CB -0.681 18.384 19.000 0.109 0.000 0.810 120 A HN 0.570 nan 8.150 nan 0.000 0.446 121 Q N -2.135 117.687 119.800 0.036 0.000 2.119 121 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 121 Q C 1.968 177.961 176.000 -0.011 0.000 0.972 121 Q CA 1.605 57.408 55.803 -0.000 0.000 0.847 121 Q CB -0.333 28.398 28.738 -0.011 0.000 0.903 121 Q HN 0.815 nan 8.270 nan 0.000 0.433 122 Y N 1.690 121.883 120.300 -0.179 0.000 2.333 122 Y HA -0.210 4.339 4.550 -0.001 0.000 0.290 122 Y C 2.130 177.988 175.900 -0.070 0.000 1.144 122 Y CA 1.394 59.406 58.100 -0.146 0.000 1.228 122 Y CB 0.067 38.427 38.460 -0.166 0.000 0.985 122 Y HN -0.101 nan 8.280 nan 0.000 0.542 123 K N -0.399 119.964 120.400 -0.061 0.000 2.103 123 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 123 K C 2.273 178.801 176.600 -0.120 0.000 1.052 123 K CA 1.273 57.495 56.287 -0.107 0.000 0.945 123 K CB -0.181 32.314 32.500 -0.008 0.000 0.722 123 K HN 0.420 nan 8.250 nan 0.000 0.443 124 S N 0.971 116.623 115.700 -0.079 0.000 2.423 124 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 124 S C 1.936 176.473 174.600 -0.106 0.000 1.014 124 S CA 1.008 59.169 58.200 -0.064 0.000 0.965 124 S CB -0.680 62.506 63.200 -0.024 0.000 0.785 124 S HN 0.531 nan 8.310 nan 0.000 0.495 125 I N -1.329 119.146 120.570 -0.157 0.000 3.419 125 I HA 0.287 4.457 4.170 -0.001 0.000 0.286 125 I C -0.220 175.696 176.117 -0.335 0.000 1.268 125 I CA -0.001 61.190 61.300 -0.183 0.000 1.414 125 I CB -0.798 37.128 38.000 -0.125 0.000 1.074 125 I HN 0.075 nan 8.210 nan 0.000 0.457 126 E N 1.881 121.814 120.200 -0.444 0.000 3.117 126 E HA -0.119 4.230 4.350 -0.001 0.000 0.156 126 E C -2.234 173.675 176.600 -1.152 0.000 1.699 126 E CA 0.090 56.026 56.400 -0.773 0.000 0.728 126 E CB -0.896 28.320 29.700 -0.808 0.000 1.091 126 E HN 0.435 nan 8.360 nan 0.000 0.369 127 P HA 0.106 nan 4.420 nan 0.000 0.209 127 P C -1.266 175.257 177.300 -1.295 0.000 1.843 127 P CA 0.123 62.502 63.100 -1.203 0.000 0.985 127 P CB -0.588 30.715 31.700 -0.660 0.000 1.904 128 Y N -2.004 117.439 120.300 -1.428 0.000 2.562 128 Y HA 0.487 5.036 4.550 -0.001 0.000 0.345 128 Y C -0.521 174.769 175.900 -1.016 0.000 1.045 128 Y CA -2.132 55.306 58.100 -1.103 0.000 1.028 128 Y CB 0.835 38.985 38.460 -0.516 0.000 1.297 128 Y HN -0.225 nan 8.280 nan 0.000 0.463 129 L N 3.815 124.847 121.223 -0.319 0.000 2.477 129 L HA 0.233 4.572 4.340 -0.001 0.000 0.272 129 L C -0.538 176.316 176.870 -0.028 0.000 1.157 129 L CA 0.184 55.037 54.840 0.022 0.000 0.889 129 L CB 0.283 42.512 42.059 0.283 0.000 1.158 129 L HN 0.700 nan 8.230 nan 0.000 0.473 130 K N 5.726 126.055 120.400 -0.119 0.000 2.307 130 K HA 0.428 4.747 4.320 -0.001 0.000 0.263 130 K C -0.959 175.580 176.600 -0.101 0.000 0.973 130 K CA -0.915 55.202 56.287 -0.284 0.000 0.846 130 K CB 1.730 33.759 32.500 -0.785 0.000 1.100 130 K HN 0.392 nan 8.250 nan 0.000 0.438 131 K N 2.288 122.659 120.400 -0.047 0.000 2.259 131 K HA 0.288 4.608 4.320 -0.001 0.000 0.249 131 K C 0.607 177.343 176.600 0.226 0.000 0.942 131 K CA -0.788 55.553 56.287 0.090 0.000 0.816 131 K CB 1.756 34.263 32.500 0.011 0.000 1.155 131 K HN 0.294 nan 8.250 nan 0.000 0.428 132 K N 0.555 121.112 120.400 0.262 0.000 2.283 132 K HA -0.110 4.209 4.320 -0.001 0.000 0.202 132 K C -0.060 176.617 176.600 0.128 0.000 1.048 132 K CA 1.079 57.503 56.287 0.229 0.000 0.948 132 K CB 0.106 32.666 32.500 0.099 0.000 0.742 132 K HN 0.556 nan 8.250 nan 0.000 0.458 133 D N 0.657 121.110 120.400 0.088 0.000 2.408 133 D HA 0.112 4.751 4.640 -0.001 0.000 0.261 133 D C -0.605 175.735 176.300 0.067 0.000 1.190 133 D CA -0.138 53.901 54.000 0.065 0.000 0.910 133 D CB 0.735 41.565 40.800 0.049 0.000 1.097 133 D HN -0.116 nan 8.370 nan 0.000 0.522 134 E N 0.467 120.704 120.200 0.061 0.000 2.445 134 E HA 0.022 4.371 4.350 -0.001 0.000 0.189 134 E C 1.520 178.151 176.600 0.051 0.000 1.069 134 E CA 0.073 56.508 56.400 0.058 0.000 0.871 134 E CB 0.355 30.072 29.700 0.028 0.000 0.991 134 E HN 0.388 nan 8.360 nan 0.000 0.481 135 S N 0.156 115.886 115.700 0.049 0.000 2.446 135 S HA -0.055 4.414 4.470 -0.001 0.000 0.225 135 S C 1.553 176.178 174.600 0.043 0.000 1.016 135 S CA 0.312 58.534 58.200 0.038 0.000 0.943 135 S CB 0.147 63.366 63.200 0.032 0.000 0.786 135 S HN 0.069 nan 8.310 nan 0.000 0.508 136 Q N 1.809 121.648 119.800 0.065 0.000 2.201 136 Q HA 0.258 4.597 4.340 -0.001 0.000 0.217 136 Q C -0.179 175.874 176.000 0.088 0.000 0.860 136 Q CA 0.035 55.880 55.803 0.070 0.000 0.984 136 Q CB 0.257 29.042 28.738 0.079 0.000 1.095 136 Q HN 0.923 nan 8.270 nan 0.000 0.477 137 E N -1.414 118.836 120.200 0.084 0.000 2.319 137 E HA 0.487 4.836 4.350 -0.001 0.000 0.268 137 E C 0.605 177.198 176.600 -0.011 0.000 1.050 137 E CA -0.033 56.408 56.400 0.068 0.000 0.878 137 E CB 0.885 30.652 29.700 0.113 0.000 1.066 137 E HN 0.097 nan 8.360 nan 0.000 0.406 138 G N 2.495 111.249 108.800 -0.077 0.000 2.175 138 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.244 138 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.244 138 G C 0.705 175.561 174.900 -0.073 0.000 0.982 138 G CA 0.676 45.730 45.100 -0.077 0.000 0.641 138 G HN 0.675 nan 8.290 nan 0.000 0.527 139 K N -1.854 118.503 120.400 -0.071 0.000 2.329 139 K HA 0.419 4.738 4.320 -0.001 0.000 0.198 139 K C 0.600 177.163 176.600 -0.063 0.000 1.085 139 K CA 0.120 56.376 56.287 -0.051 0.000 0.961 139 K CB 0.394 32.880 32.500 -0.022 0.000 0.971 139 K HN 0.227 nan 8.250 nan 0.000 0.502 140 Q N 2.167 121.915 119.800 -0.087 0.000 2.331 140 Q HA 0.136 4.475 4.340 -0.001 0.000 0.272 140 Q C -1.281 174.613 176.000 -0.176 0.000 1.062 140 Q CA -0.441 55.310 55.803 -0.086 0.000 0.806 140 Q CB 2.423 31.147 28.738 -0.024 0.000 1.312 140 Q HN 0.384 nan 8.270 nan 0.000 0.431 141 Q N 1.670 121.381 119.800 -0.148 0.000 2.315 141 Q HA 0.104 4.443 4.340 -0.001 0.000 0.289 141 Q C -0.781 175.168 176.000 -0.086 0.000 1.044 141 Q CA 0.466 56.161 55.803 -0.180 0.000 0.920 141 Q CB 0.040 28.727 28.738 -0.086 0.000 1.214 141 Q HN 0.466 nan 8.270 nan 0.000 0.392 142 Y N 2.029 122.334 120.300 0.008 0.000 2.442 142 Y HA 0.140 4.690 4.550 -0.001 0.000 0.330 142 Y C 0.409 176.311 175.900 0.003 0.000 1.129 142 Y CA -0.891 57.215 58.100 0.010 0.000 1.365 142 Y CB 0.550 39.021 38.460 0.018 0.000 1.233 142 Y HN 0.482 nan 8.280 nan 0.000 0.529 143 L N 4.083 125.407 121.223 0.169 0.000 2.416 143 L HA 0.170 4.509 4.340 -0.001 0.000 0.272 143 L C -0.132 176.779 176.870 0.068 0.000 1.161 143 L CA 0.359 55.250 54.840 0.086 0.000 0.845 143 L CB 0.661 42.756 42.059 0.059 0.000 1.119 143 L HN 0.631 nan 8.230 nan 0.000 0.464 144 Q N 2.301 122.125 119.800 0.040 0.000 2.263 144 Q HA 0.283 4.622 4.340 -0.001 0.000 0.262 144 Q C -0.871 175.132 176.000 0.004 0.000 0.984 144 Q CA -0.552 55.262 55.803 0.018 0.000 0.813 144 Q CB 1.953 30.700 28.738 0.014 0.000 1.299 144 Q HN 0.747 nan 8.270 nan 0.000 0.428 145 S N 2.757 118.457 115.700 0.001 0.000 2.603 145 S HA 0.191 4.661 4.470 -0.001 0.000 0.268 145 S C 1.433 176.028 174.600 -0.009 0.000 1.317 145 S CA -0.352 57.847 58.200 -0.002 0.000 1.012 145 S CB 0.430 63.630 63.200 -0.000 0.000 0.926 145 S HN 0.787 nan 8.310 nan 0.000 0.539 146 I N -1.343 119.222 120.570 -0.008 0.000 2.423 146 I HA -0.133 4.036 4.170 -0.001 0.000 0.254 146 I C 2.155 178.267 176.117 -0.009 0.000 1.151 146 I CA 1.842 63.136 61.300 -0.010 0.000 1.421 146 I CB -0.405 37.592 38.000 -0.007 0.000 1.079 146 I HN 0.878 nan 8.210 nan 0.000 0.431 147 E N 1.594 121.791 120.200 -0.006 0.000 2.046 147 E HA -0.220 4.129 4.350 -0.001 0.000 0.190 147 E C 2.091 178.685 176.600 -0.010 0.000 0.982 147 E CA 1.263 57.660 56.400 -0.004 0.000 0.800 147 E CB -0.037 29.662 29.700 -0.001 0.000 0.756 147 E HN 0.636 nan 8.360 nan 0.000 0.449 148 E N -0.071 120.120 120.200 -0.014 0.000 2.204 148 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 148 E C 2.108 178.685 176.600 -0.037 0.000 0.990 148 E CA 0.758 57.144 56.400 -0.024 0.000 0.821 148 E CB 0.019 29.706 29.700 -0.021 0.000 0.750 148 E HN 0.010 nan 8.360 nan 0.000 0.477 149 R N 1.544 122.023 120.500 -0.035 0.000 2.093 149 R HA -0.058 4.281 4.340 -0.001 0.000 0.224 149 R C 1.628 177.908 176.300 -0.034 0.000 1.101 149 R CA 1.234 57.303 56.100 -0.050 0.000 0.979 149 R CB -0.055 30.213 30.300 -0.052 0.000 0.877 149 R HN 0.078 nan 8.270 nan 0.000 0.441 150 E N 0.437 120.628 120.200 -0.014 0.000 2.171 150 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 150 E C 1.516 178.123 176.600 0.012 0.000 0.997 150 E CA 1.423 57.827 56.400 0.006 0.000 0.810 150 E CB 0.029 29.733 29.700 0.008 0.000 0.738 150 E HN 0.358 nan 8.360 nan 0.000 0.467 151 K N 0.132 120.528 120.400 -0.008 0.000 2.283 151 K HA -0.095 4.225 4.320 -0.001 0.000 0.202 151 K C 1.848 178.437 176.600 -0.018 0.000 1.048 151 K CA 0.700 56.978 56.287 -0.014 0.000 0.948 151 K CB 0.052 32.526 32.500 -0.044 0.000 0.742 151 K HN 0.182 nan 8.250 nan 0.000 0.458 152 L N 0.665 121.878 121.223 -0.016 0.000 2.509 152 L HA 0.026 4.365 4.340 -0.001 0.000 0.222 152 L C 0.202 177.172 176.870 0.166 0.000 1.123 152 L CA 0.009 54.855 54.840 0.011 0.000 0.856 152 L CB -0.076 41.947 42.059 -0.060 0.000 0.985 152 L HN 0.037 nan 8.230 nan 0.000 0.456 153 D N 1.258 121.750 120.400 0.153 0.000 2.458 153 D HA 0.195 4.834 4.640 -0.001 0.000 0.243 153 D C 1.187 177.520 176.300 0.056 0.000 1.146 153 D CA 1.349 55.456 54.000 0.178 0.000 0.877 153 D CB 1.293 42.168 40.800 0.124 0.000 1.176 153 D HN 0.285 nan 8.370 nan 0.000 0.461 154 G N 1.858 110.628 108.800 -0.049 0.000 2.176 154 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.253 154 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.253 154 G C 0.800 175.656 174.900 -0.073 0.000 0.979 154 G CA 0.363 45.415 45.100 -0.079 0.000 0.641 154 G HN 0.506 nan 8.290 nan 0.000 0.530 155 L N -1.635 119.549 121.223 -0.065 0.000 2.641 155 L HA 0.231 4.570 4.340 -0.001 0.000 0.207 155 L C 2.294 179.135 176.870 -0.049 0.000 1.049 155 L CA 0.638 55.465 54.840 -0.022 0.000 0.866 155 L CB -0.541 41.535 42.059 0.028 0.000 1.264 155 L HN 0.290 nan 8.230 nan 0.000 0.483 156 Y N 0.682 120.939 120.300 -0.071 0.000 2.497 156 Y HA -0.010 4.539 4.550 -0.002 0.000 0.292 156 Y C 1.818 177.701 175.900 -0.029 0.000 1.137 156 Y CA 0.726 58.780 58.100 -0.078 0.000 1.285 156 Y CB -0.718 37.679 38.460 -0.106 0.000 0.991 156 Y HN 0.094 nan 8.280 nan 0.000 0.556 157 E N 0.587 120.393 120.200 -0.655 0.000 2.274 157 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 157 E C 0.848 177.339 176.600 -0.182 0.000 0.996 157 E CA 0.660 56.764 56.400 -0.494 0.000 0.840 157 E CB -0.424 28.962 29.700 -0.525 0.000 0.772 157 E HN 0.461 nan 8.360 nan 0.000 0.491 158 C N 1.540 120.768 119.300 -0.120 0.000 2.271 158 C HA -0.095 4.364 4.460 -0.001 0.000 0.397 158 C C 1.494 176.470 174.990 -0.023 0.000 1.533 158 C CA -0.270 58.718 59.018 -0.050 0.000 1.433 158 C CB -0.893 26.839 27.740 -0.013 0.000 2.511 158 C HN 0.359 nan 8.230 nan 0.000 0.610 159 I N 6.060 126.619 120.570 -0.018 0.000 3.883 159 I HA 0.188 4.357 4.170 -0.001 0.000 0.326 159 I C 1.420 177.551 176.117 0.023 0.000 1.283 159 I CA 0.447 61.749 61.300 0.002 0.000 1.161 159 I CB -0.850 37.149 38.000 -0.001 0.000 1.012 159 I HN 0.903 nan 8.210 nan 0.000 0.421 160 L N 0.281 121.523 121.223 0.031 0.000 3.597 160 L HA -0.293 4.046 4.340 -0.001 0.000 0.440 160 L C 1.839 178.762 176.870 0.088 0.000 1.277 160 L CA 0.238 55.149 54.840 0.119 0.000 0.852 160 L CB -2.264 39.863 42.059 0.114 0.000 1.708 160 L HN 0.436 nan 8.230 nan 0.000 0.885 161 C N -1.764 117.527 119.300 -0.014 0.000 2.446 161 C HA 0.450 4.910 4.460 -0.001 0.000 0.279 161 C C 2.157 177.007 174.990 -0.232 0.000 1.366 161 C CA 0.413 59.386 59.018 -0.075 0.000 1.763 161 C CB -0.288 27.414 27.740 -0.064 0.000 1.929 161 C HN 1.717 nan 8.230 nan 0.000 0.509 162 A N -1.143 121.452 122.820 -0.374 0.000 2.899 162 A HA -0.265 4.054 4.320 -0.001 0.000 0.257 162 A C 1.369 178.696 177.584 -0.428 0.000 1.335 162 A CA 1.042 52.630 52.037 -0.748 0.000 0.924 162 A CB -2.577 15.577 19.000 -1.410 0.000 1.105 162 A HN 0.848 nan 8.150 nan 0.000 0.765 163 C N -1.818 117.338 119.300 -0.241 0.000 2.429 163 C HA -0.128 4.331 4.460 -0.001 0.000 0.277 163 C C 2.774 177.677 174.990 -0.145 0.000 1.262 163 C CA 1.240 60.169 59.018 -0.149 0.000 1.733 163 C CB -1.705 25.980 27.740 -0.092 0.000 2.010 163 C HN 1.001 nan 8.230 nan 0.000 0.483 164 C N 0.729 119.934 119.300 -0.158 0.000 2.550 164 C HA -0.162 4.298 4.460 -0.001 0.000 0.287 164 C C 3.129 178.002 174.990 -0.195 0.000 1.210 164 C CA 2.234 61.168 59.018 -0.140 0.000 1.776 164 C CB -1.341 26.332 27.740 -0.111 0.000 2.032 164 C HN 0.641 nan 8.230 nan 0.000 0.439 165 S N -0.877 114.642 115.700 -0.301 0.000 2.387 165 S HA -0.214 4.255 4.470 -0.001 0.000 0.230 165 S C 1.834 176.133 174.600 -0.500 0.000 1.035 165 S CA 2.068 59.956 58.200 -0.520 0.000 1.014 165 S CB -0.589 62.150 63.200 -0.768 0.000 0.836 165 S HN 0.840 nan 8.310 nan 0.000 0.466 166 T N 0.959 115.345 114.554 -0.280 0.000 3.188 166 T HA 0.136 4.485 4.350 -0.001 0.000 0.250 166 T C 1.418 176.295 174.700 0.294 0.000 1.077 166 T CA 0.696 62.856 62.100 0.101 0.000 0.967 166 T CB -0.302 68.613 68.868 0.079 0.000 1.006 166 T HN 0.462 nan 8.240 nan 0.000 0.552 167 S N -1.079 114.648 115.700 0.045 0.000 2.523 167 S HA 0.179 4.649 4.470 -0.001 0.000 0.217 167 S C 0.855 175.306 174.600 -0.248 0.000 0.996 167 S CA -0.505 57.721 58.200 0.043 0.000 0.921 167 S CB -0.551 62.648 63.200 -0.002 0.000 0.829 167 S HN 0.474 nan 8.310 nan 0.000 0.495 168 C N 3.923 123.011 119.300 -0.354 0.000 2.373 168 C HA 0.543 5.002 4.460 -0.001 0.000 0.354 168 C C -1.181 173.173 174.990 -1.061 0.000 1.249 168 C CA -1.773 56.966 59.018 -0.465 0.000 1.784 168 C CB 0.568 28.218 27.740 -0.149 0.000 2.408 168 C HN 0.327 nan 8.230 nan 0.000 0.542 169 P HA -0.138 nan 4.420 nan 0.000 0.216 169 P C 1.848 178.608 177.300 -0.900 0.000 1.153 169 P CA 1.544 63.734 63.100 -1.518 0.000 0.858 169 P CB 0.075 31.378 31.700 -0.662 0.000 0.789 170 S N -2.234 113.239 115.700 -0.380 0.000 2.419 170 S HA -0.219 4.250 4.470 -0.001 0.000 0.235 170 S C 1.849 176.426 174.600 -0.038 0.000 1.019 170 S CA 0.905 59.019 58.200 -0.144 0.000 0.982 170 S CB -0.958 62.089 63.200 -0.256 0.000 0.789 170 S HN 0.108 nan 8.310 nan 0.000 0.490 171 Y N 0.271 120.478 120.300 -0.155 0.000 2.395 171 Y HA 0.027 4.577 4.550 -0.001 0.000 0.293 171 Y C 1.597 177.460 175.900 -0.061 0.000 1.123 171 Y CA 1.096 59.230 58.100 0.056 0.000 1.227 171 Y CB -0.182 38.302 38.460 0.040 0.000 1.012 171 Y HN 0.364 nan 8.280 nan 0.000 0.552 172 W N -0.911 120.134 121.300 -0.426 0.000 2.409 172 W HA -0.129 4.530 4.660 -0.002 0.000 0.299 172 W C 1.689 177.668 176.519 -0.899 0.000 1.203 172 W CA 0.511 57.253 57.345 -1.005 0.000 1.298 172 W CB -1.663 26.959 29.460 -1.398 0.000 1.127 172 W HN 0.230 nan 8.180 nan 0.000 0.528 173 W N -0.168 121.093 121.300 -0.065 0.000 2.770 173 W HA -0.007 4.652 4.660 -0.001 0.000 0.256 173 W C 0.450 176.970 176.519 0.003 0.000 1.291 173 W CA 0.316 57.641 57.345 -0.033 0.000 1.396 173 W CB -0.547 28.920 29.460 0.012 0.000 1.114 173 W HN -0.152 nan 8.180 nan 0.000 0.637 174 N N -0.578 118.220 118.700 0.162 0.000 2.571 174 N HA 0.139 4.878 4.740 -0.001 0.000 0.298 174 N C 1.337 176.860 175.510 0.021 0.000 1.671 174 N CA -0.009 53.144 53.050 0.171 0.000 0.900 174 N CB 0.716 39.385 38.487 0.303 0.000 1.365 174 N HN 0.011 nan 8.380 nan 0.000 0.493 175 G N 1.292 109.994 108.800 -0.163 0.000 2.469 175 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.220 175 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.220 175 G C 1.331 176.097 174.900 -0.224 0.000 1.136 175 G CA 1.418 46.251 45.100 -0.446 0.000 0.759 175 G HN 0.459 nan 8.290 nan 0.000 0.562 176 D N 0.667 121.032 120.400 -0.057 0.000 2.120 176 D HA -0.016 4.623 4.640 -0.001 0.000 0.202 176 D C 2.051 178.346 176.300 -0.009 0.000 0.972 176 D CA 0.974 54.963 54.000 -0.018 0.000 0.837 176 D CB -0.400 40.391 40.800 -0.014 0.000 0.989 176 D HN 0.365 nan 8.370 nan 0.000 0.469 177 K N -1.461 118.935 120.400 -0.007 0.000 2.348 177 K HA 0.057 4.376 4.320 -0.001 0.000 0.194 177 K C 0.023 176.765 176.600 0.237 0.000 1.052 177 K CA -0.257 56.031 56.287 0.002 0.000 1.004 177 K CB 0.391 32.667 32.500 -0.373 0.000 0.873 177 K HN 0.075 nan 8.250 nan 0.000 0.523 178 Y N 1.638 122.026 120.300 0.147 0.000 2.327 178 Y HA 0.144 4.694 4.550 -0.001 0.000 0.336 178 Y C 0.782 176.809 175.900 0.213 0.000 1.035 178 Y CA -0.947 57.269 58.100 0.192 0.000 1.165 178 Y CB 0.584 39.158 38.460 0.191 0.000 1.181 178 Y HN -0.123 nan 8.280 nan 0.000 0.494 179 L N 5.091 126.154 121.223 -0.266 0.000 2.141 179 L HA 0.119 4.458 4.340 -0.001 0.000 0.209 179 L C 1.171 177.905 176.870 -0.227 0.000 1.094 179 L CA 0.961 55.694 54.840 -0.178 0.000 0.763 179 L CB -0.895 41.086 42.059 -0.130 0.000 0.908 179 L HN 1.023 nan 8.230 nan 0.000 0.437 180 G N -0.731 107.572 108.800 -0.829 0.000 2.777 180 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 180 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 180 G C -2.054 172.657 174.900 -0.314 0.000 1.177 180 G CA -0.412 44.360 45.100 -0.547 0.000 0.775 180 G HN -0.026 nan 8.290 nan 0.000 0.613 181 P HA -0.188 nan 4.420 nan 0.000 0.216 181 P C 2.111 179.386 177.300 -0.042 0.000 1.153 181 P CA 2.688 65.742 63.100 -0.077 0.000 0.858 181 P CB -0.047 31.622 31.700 -0.052 0.000 0.789 182 A N 0.013 122.824 122.820 -0.016 0.000 1.865 182 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 182 A C 2.505 180.127 177.584 0.063 0.000 1.191 182 A CA 2.406 54.485 52.037 0.071 0.000 0.623 182 A CB -1.709 17.429 19.000 0.229 0.000 0.826 182 A HN 0.090 nan 8.150 nan 0.000 0.444 183 V N -0.189 119.734 119.914 0.016 0.000 2.427 183 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 183 V C 2.530 178.651 176.094 0.046 0.000 1.051 183 V CA 1.805 64.105 62.300 0.001 0.000 1.048 183 V CB -0.810 30.959 31.823 -0.089 0.000 0.666 183 V HN 0.534 nan 8.190 nan 0.000 0.456 184 L N -1.056 120.164 121.223 -0.007 0.000 2.056 184 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 184 L C 2.544 179.451 176.870 0.063 0.000 1.078 184 L CA 1.778 56.619 54.840 0.003 0.000 0.749 184 L CB -0.367 41.665 42.059 -0.046 0.000 0.901 184 L HN 0.326 nan 8.230 nan 0.000 0.433 185 M N -0.997 118.641 119.600 0.063 0.000 2.149 185 M HA -0.256 4.223 4.480 -0.001 0.000 0.261 185 M C 2.284 178.685 176.300 0.168 0.000 1.064 185 M CA 1.677 57.038 55.300 0.102 0.000 1.102 185 M CB -0.049 32.589 32.600 0.063 0.000 1.369 185 M HN 0.272 nan 8.290 nan 0.000 0.408 186 Q N -0.280 119.628 119.800 0.179 0.000 2.123 186 Q HA -0.021 4.319 4.340 -0.001 0.000 0.199 186 Q C 2.094 178.282 176.000 0.313 0.000 0.966 186 Q CA 1.626 57.582 55.803 0.256 0.000 0.845 186 Q CB -0.663 28.327 28.738 0.420 0.000 0.907 186 Q HN 0.647 nan 8.270 nan 0.000 0.439 187 A N 0.046 123.006 122.820 0.233 0.000 1.940 187 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 187 A C 1.983 179.687 177.584 0.199 0.000 1.176 187 A CA 1.463 53.611 52.037 0.185 0.000 0.631 187 A CB -0.768 18.287 19.000 0.091 0.000 0.814 187 A HN 0.404 nan 8.150 nan 0.000 0.446 188 Y N 0.302 120.634 120.300 0.054 0.000 2.163 188 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 188 Y C 2.509 178.415 175.900 0.011 0.000 1.136 188 Y CA 1.850 59.962 58.100 0.020 0.000 1.147 188 Y CB -0.363 38.094 38.460 -0.004 0.000 0.987 188 Y HN 0.279 nan 8.280 nan 0.000 0.509 189 R N -0.209 120.264 120.500 -0.044 0.000 2.119 189 R HA -0.257 4.082 4.340 -0.001 0.000 0.246 189 R C 1.628 177.709 176.300 -0.364 0.000 1.146 189 R CA 2.385 58.335 56.100 -0.251 0.000 0.962 189 R CB -1.137 29.027 30.300 -0.226 0.000 0.863 189 R HN 0.554 nan 8.270 nan 0.000 0.442 190 W N -0.267 120.977 121.300 -0.094 0.000 3.047 190 W HA 0.132 4.791 4.660 -0.002 0.000 0.250 190 W C 2.114 178.560 176.519 -0.121 0.000 1.314 190 W CA -0.044 57.242 57.345 -0.099 0.000 1.540 190 W CB 0.059 29.456 29.460 -0.106 0.000 1.127 190 W HN 0.073 nan 8.180 nan 0.000 0.679 191 M N 0.257 119.850 119.600 -0.013 0.000 2.171 191 M HA -0.090 4.389 4.480 -0.001 0.000 0.260 191 M C 2.190 178.403 176.300 -0.145 0.000 1.087 191 M CA 1.204 56.462 55.300 -0.070 0.000 1.154 191 M CB -0.620 31.930 32.600 -0.083 0.000 1.331 191 M HN -0.083 nan 8.290 nan 0.000 0.431 192 I N -1.523 118.854 120.570 -0.322 0.000 3.444 192 I HA -0.019 4.150 4.170 -0.001 0.000 0.287 192 I C 0.196 176.209 176.117 -0.173 0.000 1.302 192 I CA 0.797 61.937 61.300 -0.266 0.000 1.368 192 I CB -1.401 36.371 38.000 -0.380 0.000 1.048 192 I HN 0.121 nan 8.210 nan 0.000 0.487 193 D N 2.958 123.264 120.400 -0.156 0.000 2.349 193 D HA -0.028 4.611 4.640 -0.001 0.000 0.266 193 D C 1.567 177.839 176.300 -0.045 0.000 1.293 193 D CA 0.568 54.503 54.000 -0.109 0.000 0.926 193 D CB 1.190 41.923 40.800 -0.111 0.000 1.090 193 D HN 0.418 nan 8.370 nan 0.000 0.502 194 S N 4.111 119.783 115.700 -0.046 0.000 2.440 194 S HA -0.215 4.254 4.470 -0.001 0.000 0.238 194 S C 1.616 176.201 174.600 -0.024 0.000 1.010 194 S CA 0.728 58.911 58.200 -0.030 0.000 0.972 194 S CB -0.000 63.184 63.200 -0.026 0.000 0.774 194 S HN 0.531 nan 8.310 nan 0.000 0.501 195 R N 1.240 121.730 120.500 -0.016 0.000 2.093 195 R HA 0.154 4.494 4.340 -0.001 0.000 0.224 195 R C 0.367 176.651 176.300 -0.028 0.000 1.101 195 R CA 0.899 56.972 56.100 -0.045 0.000 0.979 195 R CB -0.546 29.758 30.300 0.007 0.000 0.877 195 R HN 0.417 nan 8.270 nan 0.000 0.441 196 D N 0.911 121.343 120.400 0.053 0.000 2.417 196 D HA -0.041 4.598 4.640 -0.001 0.000 0.250 196 D C 0.152 176.510 176.300 0.097 0.000 1.166 196 D CA 0.319 54.381 54.000 0.105 0.000 0.881 196 D CB 0.756 41.663 40.800 0.178 0.000 1.164 196 D HN -0.018 nan 8.370 nan 0.000 0.467 197 D N 2.776 123.275 120.400 0.164 0.000 2.354 197 D HA -0.035 4.605 4.640 -0.001 0.000 0.209 197 D C 0.566 176.970 176.300 0.172 0.000 1.015 197 D CA 0.277 54.372 54.000 0.159 0.000 0.867 197 D CB 0.144 41.049 40.800 0.176 0.000 0.933 197 D HN 0.416 nan 8.370 nan 0.000 0.520 198 F N 0.916 120.851 119.950 -0.026 0.000 2.713 198 F HA 0.120 4.646 4.527 -0.001 0.000 0.294 198 F C 1.907 177.683 175.800 -0.040 0.000 1.152 198 F CA 0.006 57.986 58.000 -0.033 0.000 1.385 198 F CB -0.124 38.844 39.000 -0.053 0.000 0.981 198 F HN -0.219 nan 8.300 nan 0.000 0.514 199 T N -1.019 113.579 114.554 0.074 0.000 2.759 199 T HA -0.248 4.101 4.350 -0.001 0.000 0.269 199 T C 2.021 176.691 174.700 -0.049 0.000 1.042 199 T CA 1.702 63.811 62.100 0.014 0.000 1.140 199 T CB -0.071 68.797 68.868 -0.001 0.000 0.864 199 T HN 0.417 nan 8.240 nan 0.000 0.455 200 E N 0.764 120.933 120.200 -0.052 0.000 2.047 200 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 200 E C 2.344 178.908 176.600 -0.060 0.000 0.987 200 E CA 1.055 57.417 56.400 -0.064 0.000 0.799 200 E CB 0.072 29.794 29.700 0.036 0.000 0.752 200 E HN 0.596 nan 8.360 nan 0.000 0.449 201 E N 0.420 120.601 120.200 -0.031 0.000 2.274 201 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 201 E C 1.961 178.574 176.600 0.020 0.000 0.996 201 E CA 0.567 56.974 56.400 0.010 0.000 0.840 201 E CB -0.268 29.445 29.700 0.021 0.000 0.772 201 E HN 0.234 nan 8.360 nan 0.000 0.491 202 R N 0.382 120.886 120.500 0.006 0.000 2.115 202 R HA 0.081 4.420 4.340 -0.001 0.000 0.226 202 R C 2.522 178.791 176.300 -0.051 0.000 1.100 202 R CA 0.772 56.863 56.100 -0.014 0.000 0.980 202 R CB -0.176 30.122 30.300 -0.004 0.000 0.875 202 R HN 0.167 nan 8.270 nan 0.000 0.445 203 L N -0.353 120.790 121.223 -0.133 0.000 2.179 203 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 203 L C 2.411 179.216 176.870 -0.108 0.000 1.096 203 L CA 0.787 55.492 54.840 -0.226 0.000 0.779 203 L CB -0.303 41.383 42.059 -0.621 0.000 0.922 203 L HN 0.170 nan 8.230 nan 0.000 0.443 204 A N -0.396 122.402 122.820 -0.035 0.000 2.172 204 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 204 A C 2.199 179.829 177.584 0.077 0.000 1.154 204 A CA 1.195 53.288 52.037 0.093 0.000 0.701 204 A CB -0.273 18.798 19.000 0.118 0.000 0.789 204 A HN 0.188 nan 8.150 nan 0.000 0.465 205 K N -0.574 119.851 120.400 0.042 0.000 2.366 205 K HA 0.172 4.492 4.320 -0.001 0.000 0.198 205 K C 0.795 177.433 176.600 0.062 0.000 1.044 205 K CA 0.609 56.922 56.287 0.044 0.000 0.973 205 K CB -0.184 32.325 32.500 0.015 0.000 0.767 205 K HN 0.478 nan 8.250 nan 0.000 0.475 206 L N 0.869 122.135 121.223 0.071 0.000 2.872 206 L HA 0.175 4.514 4.340 -0.001 0.000 0.245 206 L C 0.397 177.381 176.870 0.190 0.000 1.211 206 L CA -0.185 54.714 54.840 0.098 0.000 1.013 206 L CB 0.437 42.516 42.059 0.033 0.000 1.326 206 L HN -0.036 nan 8.230 nan 0.000 0.525 207 Q N 1.512 121.419 119.800 0.178 0.000 2.294 207 Q HA 0.107 4.446 4.340 -0.001 0.000 0.256 207 Q C -0.452 175.651 176.000 0.172 0.000 0.907 207 Q CA 0.220 56.142 55.803 0.198 0.000 0.954 207 Q CB -0.101 28.733 28.738 0.161 0.000 1.102 207 Q HN 0.542 nan 8.270 nan 0.000 0.429 208 D N -1.752 118.776 120.400 0.212 0.000 2.450 208 D HA 0.268 4.907 4.640 -0.001 0.000 0.238 208 D C -2.097 174.342 176.300 0.231 0.000 1.020 208 D CA -1.669 52.452 54.000 0.202 0.000 1.010 208 D CB 1.933 42.869 40.800 0.228 0.000 1.342 208 D HN -0.212 nan 8.370 nan 0.000 0.530 209 P HA 0.000 nan 4.420 nan 0.000 0.226 209 P C 0.868 178.125 177.300 -0.072 0.000 1.153 209 P CA 0.704 63.786 63.100 -0.030 0.000 0.777 209 P CB 0.043 31.612 31.700 -0.218 0.000 0.794 210 F N -0.300 119.755 119.950 0.175 0.000 2.453 210 F HA 0.082 4.609 4.527 -0.001 0.000 0.284 210 F C 2.649 178.600 175.800 0.252 0.000 1.065 210 F CA 0.525 58.636 58.000 0.184 0.000 1.411 210 F CB -0.884 38.206 39.000 0.150 0.000 1.131 210 F HN -0.212 nan 8.300 nan 0.000 0.582 211 S N 1.009 116.938 115.700 0.382 0.000 2.377 211 S HA -0.235 4.234 4.470 -0.001 0.000 0.224 211 S C 1.902 176.634 174.600 0.221 0.000 1.042 211 S CA 2.410 60.762 58.200 0.254 0.000 1.086 211 S CB -0.584 62.719 63.200 0.172 0.000 0.995 211 S HN 0.447 nan 8.310 nan 0.000 0.428 212 L N -2.744 118.553 121.223 0.124 0.000 2.609 212 L HA 0.457 4.796 4.340 -0.001 0.000 0.230 212 L C 1.259 178.095 176.870 -0.056 0.000 1.064 212 L CA 0.620 55.459 54.840 -0.002 0.000 0.873 212 L CB -0.450 41.452 42.059 -0.261 0.000 1.139 212 L HN 0.077 nan 8.230 nan 0.000 0.490 213 Y N 0.285 120.618 120.300 0.055 0.000 2.502 213 Y HA 0.216 4.765 4.550 -0.001 0.000 0.295 213 Y C 1.579 177.316 175.900 -0.271 0.000 1.193 213 Y CA 0.082 58.130 58.100 -0.086 0.000 1.295 213 Y CB -0.259 38.162 38.460 -0.065 0.000 1.059 213 Y HN 0.137 nan 8.280 nan 0.000 0.514 214 R N -0.555 119.795 120.500 -0.250 0.000 2.320 214 R HA 0.077 4.416 4.340 -0.001 0.000 0.211 214 R C 0.044 175.764 176.300 -0.967 0.000 0.931 214 R CA -0.314 55.401 56.100 -0.641 0.000 1.071 214 R CB -0.795 29.084 30.300 -0.701 0.000 1.025 214 R HN 0.230 nan 8.270 nan 0.000 0.495 215 C N 1.323 120.239 119.300 -0.640 0.000 2.576 215 C HA 0.187 4.646 4.460 -0.001 0.000 0.401 215 C C 0.401 175.036 174.990 -0.592 0.000 1.314 215 C CA -0.364 58.383 59.018 -0.452 0.000 1.855 215 C CB -0.254 27.394 27.740 -0.154 0.000 2.537 215 C HN 0.562 nan 8.230 nan 0.000 0.578 216 H N 3.389 122.412 119.070 -0.079 0.000 2.549 216 H HA 0.147 4.702 4.556 -0.001 0.000 0.253 216 H C 0.899 176.202 175.328 -0.042 0.000 1.170 216 H CA 0.540 56.557 56.048 -0.052 0.000 0.943 216 H CB -0.318 29.409 29.762 -0.059 0.000 1.849 216 H HN 0.909 nan 8.280 nan 0.000 0.603 217 T N 0.833 115.395 114.554 0.014 0.000 3.795 217 T HA -0.195 4.154 4.350 -0.001 0.000 0.370 217 T C 1.584 176.286 174.700 0.004 0.000 0.761 217 T CA 0.656 62.756 62.100 0.000 0.000 1.923 217 T CB -2.077 66.793 68.868 0.003 0.000 1.795 217 T HN 0.453 nan 8.240 nan 0.000 0.762 218 I N -0.430 120.139 120.570 -0.002 0.000 2.286 218 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 218 I C 1.931 178.030 176.117 -0.029 0.000 1.115 218 I CA 1.110 62.401 61.300 -0.016 0.000 1.392 218 I CB -0.189 37.786 38.000 -0.041 0.000 1.065 218 I HN 0.464 nan 8.210 nan 0.000 0.418 219 M N -0.135 119.444 119.600 -0.035 0.000 2.872 219 M HA -0.290 4.189 4.480 -0.001 0.000 0.200 219 M C 0.864 177.139 176.300 -0.041 0.000 0.582 219 M CA 0.596 55.875 55.300 -0.035 0.000 0.706 219 M CB -2.473 30.112 32.600 -0.026 0.000 2.560 219 M HN 0.481 nan 8.290 nan 0.000 0.476 220 N N -0.006 118.659 118.700 -0.057 0.000 2.463 220 N HA -0.039 4.700 4.740 -0.001 0.000 0.181 220 N C 1.601 177.073 175.510 -0.063 0.000 1.078 220 N CA 1.220 54.234 53.050 -0.061 0.000 0.902 220 N CB 0.392 38.826 38.487 -0.089 0.000 0.970 220 N HN 0.820 nan 8.380 nan 0.000 0.451 221 C N -0.386 118.873 119.300 -0.068 0.000 2.508 221 C HA 0.091 4.550 4.460 -0.001 0.000 0.280 221 C C 1.399 176.358 174.990 -0.051 0.000 1.262 221 C CA -0.035 58.943 59.018 -0.067 0.000 1.706 221 C CB -1.472 26.228 27.740 -0.067 0.000 2.078 221 C HN 0.107 nan 8.230 nan 0.000 0.480 222 T N 1.090 115.618 114.554 -0.044 0.000 2.888 222 T HA 0.459 4.808 4.350 -0.001 0.000 0.301 222 T C 1.278 175.960 174.700 -0.031 0.000 1.001 222 T CA 1.389 63.467 62.100 -0.036 0.000 1.147 222 T CB 0.638 69.486 68.868 -0.034 0.000 0.931 222 T HN 1.429 nan 8.240 nan 0.000 0.541 223 G N 2.570 111.354 108.800 -0.027 0.000 2.284 223 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 223 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 223 G C 1.089 175.978 174.900 -0.019 0.000 1.009 223 G CA 0.419 45.506 45.100 -0.021 0.000 0.625 223 G HN 0.715 nan 8.290 nan 0.000 0.501 224 T N -0.012 114.528 114.554 -0.024 0.000 3.057 224 T HA 0.217 4.567 4.350 -0.001 0.000 0.254 224 T C 1.500 176.182 174.700 -0.029 0.000 1.094 224 T CA 1.065 63.152 62.100 -0.022 0.000 1.088 224 T CB -0.506 68.350 68.868 -0.021 0.000 0.934 224 T HN 0.956 nan 8.240 nan 0.000 0.497 225 C N 4.977 124.256 119.300 -0.035 0.000 2.590 225 C HA 0.181 4.640 4.460 -0.001 0.000 0.411 225 C C -0.506 174.464 174.990 -0.033 0.000 1.420 225 C CA -1.477 57.518 59.018 -0.039 0.000 1.643 225 C CB 0.585 28.300 27.740 -0.040 0.000 2.528 225 C HN 0.377 nan 8.230 nan 0.000 0.606 226 P HA 0.008 nan 4.420 nan 0.000 0.241 226 P C 0.621 177.904 177.300 -0.029 0.000 1.191 226 P CA 1.183 64.267 63.100 -0.027 0.000 0.771 226 P CB 0.024 31.708 31.700 -0.026 0.000 0.929 227 K N -0.908 119.470 120.400 -0.037 0.000 2.387 227 K HA 0.240 4.560 4.320 -0.001 0.000 0.203 227 K C 1.137 177.710 176.600 -0.046 0.000 1.030 227 K CA 0.427 56.688 56.287 -0.044 0.000 1.099 227 K CB 0.134 32.598 32.500 -0.059 0.000 0.863 227 K HN 0.155 nan 8.250 nan 0.000 0.529 228 G N 2.191 110.968 108.800 -0.037 0.000 2.168 228 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 228 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 228 G C 0.228 175.105 174.900 -0.038 0.000 0.997 228 G CA 0.337 45.417 45.100 -0.034 0.000 0.708 228 G HN 0.206 nan 8.290 nan 0.000 0.520 229 L N -0.737 120.459 121.223 -0.045 0.000 2.466 229 L HA 0.373 4.712 4.340 -0.001 0.000 0.257 229 L C 0.988 177.837 176.870 -0.036 0.000 1.189 229 L CA -0.358 54.454 54.840 -0.046 0.000 0.813 229 L CB 0.746 42.771 42.059 -0.056 0.000 1.118 229 L HN 0.228 nan 8.230 nan 0.000 0.471 230 N N 0.330 119.012 118.700 -0.031 0.000 2.904 230 N HA 0.244 4.983 4.740 -0.001 0.000 0.257 230 N C -2.107 173.382 175.510 -0.033 0.000 1.363 230 N CA -1.354 51.677 53.050 -0.031 0.000 0.856 230 N CB 1.112 39.582 38.487 -0.027 0.000 1.166 230 N HN 0.312 nan 8.380 nan 0.000 0.499 231 P HA -0.070 nan 4.420 nan 0.000 0.215 231 P C 1.530 178.797 177.300 -0.056 0.000 1.157 231 P CA 0.986 64.064 63.100 -0.036 0.000 0.868 231 P CB 0.129 31.809 31.700 -0.033 0.000 0.788 232 G N 0.592 109.361 108.800 -0.051 0.000 2.556 232 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.220 232 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.220 232 G C 1.669 176.521 174.900 -0.080 0.000 1.156 232 G CA 1.841 46.907 45.100 -0.057 0.000 0.766 232 G HN 0.264 nan 8.290 nan 0.000 0.583 233 K N 1.160 121.514 120.400 -0.077 0.000 2.063 233 K HA 0.054 4.373 4.320 -0.001 0.000 0.208 233 K C 2.641 179.137 176.600 -0.174 0.000 1.048 233 K CA 1.906 58.137 56.287 -0.094 0.000 0.928 233 K CB -0.719 31.744 32.500 -0.061 0.000 0.713 233 K HN 0.241 nan 8.250 nan 0.000 0.442 234 A N 0.152 122.850 122.820 -0.203 0.000 1.930 234 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 234 A C 2.180 179.481 177.584 -0.472 0.000 1.175 234 A CA 1.490 53.269 52.037 -0.430 0.000 0.627 234 A CB -0.555 18.320 19.000 -0.208 0.000 0.815 234 A HN 0.338 nan 8.150 nan 0.000 0.443 235 I N 0.067 120.492 120.570 -0.241 0.000 2.179 235 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 235 I C 2.877 178.876 176.117 -0.197 0.000 1.088 235 I CA 1.353 62.541 61.300 -0.186 0.000 1.357 235 I CB -0.250 37.691 38.000 -0.100 0.000 1.051 235 I HN 0.306 nan 8.210 nan 0.000 0.409 236 A N -0.398 122.321 122.820 -0.169 0.000 1.972 236 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 236 A C 2.217 179.711 177.584 -0.151 0.000 1.169 236 A CA 1.778 53.739 52.037 -0.127 0.000 0.635 236 A CB -0.504 18.443 19.000 -0.089 0.000 0.810 236 A HN 0.371 nan 8.150 nan 0.000 0.446 237 E N -0.073 119.969 120.200 -0.263 0.000 2.152 237 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 237 E C 1.708 178.170 176.600 -0.230 0.000 0.983 237 E CA 0.755 56.983 56.400 -0.286 0.000 0.818 237 E CB -0.284 29.101 29.700 -0.525 0.000 0.758 237 E HN 0.684 nan 8.360 nan 0.000 0.467 238 I N 0.587 120.979 120.570 -0.297 0.000 2.179 238 I HA -0.321 3.848 4.170 -0.001 0.000 0.242 238 I C 2.099 178.176 176.117 -0.067 0.000 1.088 238 I CA 1.269 62.498 61.300 -0.119 0.000 1.357 238 I CB -0.233 37.692 38.000 -0.125 0.000 1.051 238 I HN 0.042 nan 8.210 nan 0.000 0.409 239 K N 0.813 121.157 120.400 -0.093 0.000 2.063 239 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 239 K C 2.133 178.765 176.600 0.054 0.000 1.048 239 K CA 1.380 57.653 56.287 -0.024 0.000 0.928 239 K CB -0.174 32.313 32.500 -0.022 0.000 0.713 239 K HN 0.303 nan 8.250 nan 0.000 0.442 240 K N 0.591 121.007 120.400 0.028 0.000 2.026 240 K HA -0.089 4.230 4.320 -0.001 0.000 0.208 240 K C 2.199 178.855 176.600 0.093 0.000 1.048 240 K CA 1.563 57.883 56.287 0.055 0.000 0.929 240 K CB -0.138 32.382 32.500 0.033 0.000 0.713 240 K HN 0.138 nan 8.250 nan 0.000 0.439 241 M N 0.225 119.879 119.600 0.089 0.000 2.149 241 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 241 M C 2.143 178.562 176.300 0.199 0.000 1.064 241 M CA 1.304 56.674 55.300 0.117 0.000 1.102 241 M CB -0.169 32.476 32.600 0.076 0.000 1.369 241 M HN 0.122 nan 8.290 nan 0.000 0.408 242 M N -0.605 119.101 119.600 0.177 0.000 2.279 242 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 242 M C 2.162 178.715 176.300 0.422 0.000 1.062 242 M CA 1.463 56.953 55.300 0.316 0.000 1.099 242 M CB -1.082 31.670 32.600 0.253 0.000 1.394 242 M HN 0.355 nan 8.290 nan 0.000 0.426 243 A N -0.443 122.533 122.820 0.260 0.000 2.035 243 A HA 0.028 4.347 4.320 -0.001 0.000 0.208 243 A C 1.892 179.545 177.584 0.114 0.000 1.206 243 A CA 1.127 53.257 52.037 0.155 0.000 0.773 243 A CB -0.510 18.554 19.000 0.107 0.000 0.878 243 A HN 0.500 nan 8.150 nan 0.000 0.469 244 T N -2.164 112.482 114.554 0.154 0.000 3.188 244 T HA 0.264 4.613 4.350 -0.001 0.000 0.250 244 T C 0.216 175.009 174.700 0.154 0.000 1.077 244 T CA -0.124 62.044 62.100 0.114 0.000 0.967 244 T CB -0.938 67.988 68.868 0.095 0.000 1.006 244 T HN 0.507 nan 8.240 nan 0.000 0.552 245 Y N 0.839 121.159 120.300 0.034 0.000 2.330 245 Y HA 0.749 5.299 4.550 -0.001 0.000 0.336 245 Y C -0.238 175.675 175.900 0.021 0.000 1.036 245 Y CA -1.687 56.430 58.100 0.028 0.000 1.125 245 Y CB 1.165 39.645 38.460 0.034 0.000 1.194 245 Y HN -0.303 nan 8.280 nan 0.000 0.469 246 K N 2.978 123.314 120.400 -0.107 0.000 2.148 246 K HA 0.284 4.604 4.320 -0.001 0.000 0.239 246 K C -0.330 176.156 176.600 -0.189 0.000 1.018 246 K CA -0.581 55.600 56.287 -0.177 0.000 0.923 246 K CB 1.043 33.503 32.500 -0.067 0.000 1.117 246 K HN 1.079 nan 8.250 nan 0.000 0.477 247 E N 0.000 120.109 120.200 -0.152 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 247 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440