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 3o8t_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDAGXXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.388 176.300 0.147 0.000 0.893 5 R CA 0.000 56.205 56.100 0.174 0.000 0.921 5 R CB 0.000 30.408 30.300 0.181 0.000 0.687 6 P HA 0.115 nan 4.420 nan 0.000 0.275 6 P C -0.471 176.873 177.300 0.072 0.000 1.270 6 P CA -0.267 62.835 63.100 0.003 0.000 0.791 6 P CB 0.459 32.067 31.700 -0.153 0.000 1.089 7 T N -1.913 112.648 114.554 0.012 0.000 2.856 7 T HA 0.459 4.977 4.350 0.280 0.000 0.292 7 T C -0.185 174.543 174.700 0.047 0.000 0.980 7 T CA -0.498 61.664 62.100 0.104 0.000 1.091 7 T CB -0.107 68.808 68.868 0.078 0.000 0.936 7 T HN 0.134 nan 8.240 nan 0.000 0.503 8 F N 2.248 122.209 119.950 0.018 0.000 2.411 8 F HA 0.666 5.362 4.527 0.280 0.000 0.324 8 F C -0.102 175.770 175.800 0.119 0.000 1.086 8 F CA -0.868 57.130 58.000 -0.002 0.000 1.028 8 F CB 1.374 40.349 39.000 -0.041 0.000 1.284 8 F HN 0.804 nan 8.300 nan 0.000 0.501 9 Y N -1.250 119.156 120.300 0.177 0.000 2.519 9 Y HA 0.746 5.464 4.550 0.280 0.000 0.336 9 Y C -1.278 174.716 175.900 0.157 0.000 1.089 9 Y CA -1.835 56.343 58.100 0.129 0.000 1.025 9 Y CB 0.918 39.417 38.460 0.066 0.000 1.318 9 Y HN 0.466 nan 8.280 nan 0.000 0.452 10 R N 2.634 123.283 120.500 0.249 0.000 2.410 10 R HA 0.518 5.026 4.340 0.280 0.000 0.288 10 R C -0.928 175.533 176.300 0.268 0.000 1.051 10 R CA -0.546 55.669 56.100 0.192 0.000 1.021 10 R CB 1.213 31.613 30.300 0.166 0.000 1.032 10 R HN 0.838 nan 8.270 nan 0.000 0.481 11 Q N 0.931 120.871 119.800 0.234 0.000 2.353 11 Q HA 0.182 4.690 4.340 0.280 0.000 0.275 11 Q C -1.640 174.496 176.000 0.226 0.000 1.029 11 Q CA -0.681 55.262 55.803 0.234 0.000 0.848 11 Q CB 2.131 31.027 28.738 0.263 0.000 1.390 11 Q HN 0.650 nan 8.270 nan 0.000 0.401 12 E N 3.877 124.179 120.200 0.171 0.000 2.174 12 E HA 0.490 5.008 4.350 0.280 0.000 0.282 12 E C -1.542 175.127 176.600 0.116 0.000 0.992 12 E CA -0.369 56.133 56.400 0.169 0.000 0.803 12 E CB 0.862 30.639 29.700 0.127 0.000 1.090 12 E HN 0.527 nan 8.360 nan 0.000 0.396 13 L N 4.775 126.076 121.223 0.130 0.000 2.376 13 L HA 0.366 4.874 4.340 0.280 0.000 0.275 13 L C -0.563 176.361 176.870 0.090 0.000 0.987 13 L CA -1.014 53.842 54.840 0.027 0.000 0.828 13 L CB 1.636 43.586 42.059 -0.182 0.000 1.249 13 L HN 0.686 nan 8.230 nan 0.000 0.409 14 N N 4.175 122.910 118.700 0.058 0.000 2.688 14 N HA -0.199 4.709 4.740 0.280 0.000 0.258 14 N C -0.020 175.544 175.510 0.090 0.000 1.016 14 N CA 0.730 53.819 53.050 0.066 0.000 0.747 14 N CB -0.617 37.905 38.487 0.058 0.000 0.895 14 N HN 0.657 nan 8.380 nan 0.000 0.543 15 K N -3.487 116.966 120.400 0.087 0.000 3.130 15 K HA -0.200 4.288 4.320 0.280 0.000 0.282 15 K C -0.408 176.258 176.600 0.110 0.000 1.145 15 K CA 1.394 57.732 56.287 0.084 0.000 0.831 15 K CB -2.224 30.311 32.500 0.058 0.000 1.226 15 K HN 0.536 nan 8.250 nan 0.000 0.478 16 T N 1.033 115.693 114.554 0.177 0.000 2.807 16 T HA 0.465 4.983 4.350 0.280 0.000 0.279 16 T C 0.279 175.181 174.700 0.336 0.000 0.993 16 T CA -0.804 61.435 62.100 0.232 0.000 0.970 16 T CB 2.225 71.298 68.868 0.341 0.000 0.950 16 T HN 0.213 nan 8.240 nan 0.000 0.441 17 I N 3.105 123.800 120.570 0.209 0.000 2.416 17 I HA 0.391 4.729 4.170 0.280 0.000 0.288 17 I C -1.483 174.779 176.117 0.243 0.000 1.051 17 I CA -0.564 60.875 61.300 0.231 0.000 1.375 17 I CB 0.454 38.529 38.000 0.126 0.000 1.407 17 I HN 0.705 nan 8.210 nan 0.000 0.516 18 W N 6.805 128.183 121.300 0.129 0.000 2.538 18 W HA 0.458 5.286 4.660 0.280 0.000 0.322 18 W C -0.579 175.977 176.519 0.061 0.000 1.028 18 W CA -0.537 56.916 57.345 0.178 0.000 1.228 18 W CB 1.234 30.780 29.460 0.143 0.000 1.356 18 W HN 0.411 nan 8.180 nan 0.000 0.452 19 E N 3.275 123.601 120.200 0.211 0.000 2.141 19 E HA 0.437 4.956 4.350 0.280 0.000 0.259 19 E C -0.637 175.978 176.600 0.025 0.000 0.883 19 E CA -0.762 55.695 56.400 0.096 0.000 0.744 19 E CB 1.579 31.368 29.700 0.149 0.000 1.150 19 E HN 0.289 nan 8.360 nan 0.000 0.420 20 V N 0.217 120.009 119.914 -0.203 0.000 3.001 20 V HA 0.658 4.947 4.120 0.280 0.000 0.314 20 V C -2.833 172.757 176.094 -0.840 0.000 1.099 20 V CA -3.245 58.751 62.300 -0.507 0.000 0.989 20 V CB 1.818 33.474 31.823 -0.279 0.000 1.040 20 V HN 0.312 nan 8.190 nan 0.000 0.434 21 P HA 0.164 nan 4.420 nan 0.000 0.267 21 P C 0.547 177.629 177.300 -0.363 0.000 1.200 21 P CA 0.150 62.645 63.100 -1.008 0.000 0.772 21 P CB 0.335 31.442 31.700 -0.987 0.000 0.855 22 E N 2.927 123.055 120.200 -0.121 0.000 2.396 22 E HA -0.254 4.264 4.350 0.280 0.000 0.200 22 E C 1.752 178.315 176.600 -0.062 0.000 1.023 22 E CA 0.479 56.943 56.400 0.107 0.000 0.857 22 E CB -0.481 29.236 29.700 0.028 0.000 0.775 22 E HN 0.324 nan 8.360 nan 0.000 0.525 23 R N 0.613 120.933 120.500 -0.300 0.000 2.119 23 R HA -0.171 4.337 4.340 0.280 0.000 0.246 23 R C -0.072 175.931 176.300 -0.494 0.000 1.146 23 R CA 1.340 57.130 56.100 -0.516 0.000 0.962 23 R CB -0.152 29.605 30.300 -0.905 0.000 0.863 23 R HN 0.281 nan 8.270 nan 0.000 0.442 24 Y N 0.979 121.262 120.300 -0.027 0.000 2.335 24 Y HA 0.322 5.039 4.550 0.280 0.000 0.339 24 Y C 0.046 176.055 175.900 0.181 0.000 0.987 24 Y CA -0.920 57.204 58.100 0.040 0.000 1.140 24 Y CB 1.464 39.922 38.460 -0.003 0.000 1.173 24 Y HN 0.028 nan 8.280 nan 0.000 0.486 25 Q N 1.531 121.524 119.800 0.321 0.000 2.496 25 Q HA 0.338 4.847 4.340 0.280 0.000 0.286 25 Q C -0.395 175.740 176.000 0.225 0.000 1.103 25 Q CA -1.030 54.930 55.803 0.262 0.000 0.813 25 Q CB 2.022 30.869 28.738 0.182 0.000 1.444 25 Q HN 0.753 nan 8.270 nan 0.000 0.443 26 N N 0.180 118.962 118.700 0.137 0.000 2.780 26 N HA -0.170 4.738 4.740 0.280 0.000 0.248 26 N C -1.048 174.498 175.510 0.061 0.000 1.102 26 N CA 0.351 53.447 53.050 0.077 0.000 0.697 26 N CB -1.252 37.275 38.487 0.065 0.000 1.028 26 N HN 0.407 nan 8.380 nan 0.000 0.554 27 L N 1.135 122.390 121.223 0.053 0.000 2.410 27 L HA 0.181 4.689 4.340 0.280 0.000 0.273 27 L C 0.733 177.538 176.870 -0.109 0.000 1.144 27 L CA 0.631 55.440 54.840 -0.053 0.000 0.863 27 L CB 0.899 42.883 42.059 -0.126 0.000 1.140 27 L HN 0.312 nan 8.230 nan 0.000 0.463 28 S N 3.421 119.043 115.700 -0.131 0.000 2.619 28 S HA 0.693 5.331 4.470 0.280 0.000 0.280 28 S C -2.838 171.674 174.600 -0.146 0.000 1.150 28 S CA -1.674 56.453 58.200 -0.121 0.000 0.978 28 S CB 1.792 64.957 63.200 -0.058 0.000 1.041 28 S HN 0.207 nan 8.310 nan 0.000 0.485 29 P HA 0.234 nan 4.420 nan 0.000 0.267 29 P C 0.097 177.362 177.300 -0.058 0.000 1.200 29 P CA -0.361 62.666 63.100 -0.121 0.000 0.772 29 P CB 0.721 32.375 31.700 -0.076 0.000 0.855 30 V N 0.621 120.515 119.914 -0.032 0.000 3.368 30 V HA 0.453 4.741 4.120 0.280 0.000 0.255 30 V C 0.662 176.759 176.094 0.005 0.000 1.466 30 V CA 0.833 63.127 62.300 -0.011 0.000 1.095 30 V CB 0.591 32.409 31.823 -0.007 0.000 0.899 30 V HN 0.812 nan 8.190 nan 0.000 0.440 31 G N -0.908 107.903 108.800 0.019 0.000 2.616 31 G HA2 0.590 4.718 3.960 0.280 0.000 0.294 31 G HA3 0.590 4.718 3.960 0.280 0.000 0.294 31 G C -1.333 173.596 174.900 0.048 0.000 1.489 31 G CA 0.011 45.127 45.100 0.026 0.000 0.836 31 G HN -0.007 nan 8.290 nan 0.000 0.527 37 S N -0.759 114.934 115.700 -0.011 0.000 2.509 37 S HA 0.831 5.469 4.470 0.280 0.000 0.297 37 S C -0.428 174.366 174.600 0.324 0.000 1.118 37 S CA -0.852 57.449 58.200 0.169 0.000 1.074 37 S CB 2.116 65.495 63.200 0.299 0.000 1.038 37 S HN 0.997 nan 8.310 nan 0.000 0.498 38 V N 1.286 121.357 119.914 0.262 0.000 2.604 38 V HA 0.529 4.817 4.120 0.280 0.000 0.305 38 V C -0.378 175.760 176.094 0.072 0.000 1.043 38 V CA -0.645 61.786 62.300 0.218 0.000 0.888 38 V CB 1.340 33.217 31.823 0.089 0.000 0.995 38 V HN 1.153 nan 8.190 nan 0.000 0.429 39 C N 3.223 122.500 119.300 -0.039 0.000 2.507 39 C HA 0.845 5.473 4.460 0.280 0.000 0.319 39 C C 0.739 175.673 174.990 -0.094 0.000 1.208 39 C CA -0.810 58.071 59.018 -0.227 0.000 1.619 39 C CB 1.342 28.704 27.740 -0.628 0.000 2.230 39 C HN 1.032 nan 8.230 nan 0.000 0.492 40 A N 2.084 124.863 122.820 -0.069 0.000 2.371 40 A HA 0.794 5.282 4.320 0.280 0.000 0.257 40 A C 0.033 177.618 177.584 0.001 0.000 1.089 40 A CA 0.199 52.228 52.037 -0.013 0.000 0.794 40 A CB 0.300 19.304 19.000 0.006 0.000 1.029 40 A HN 1.560 nan 8.150 nan 0.000 0.488 41 A N 0.771 123.626 122.820 0.058 0.000 2.594 41 A HA 0.666 5.155 4.320 0.280 0.000 0.291 41 A C -1.295 176.416 177.584 0.213 0.000 1.105 41 A CA -0.475 51.639 52.037 0.128 0.000 0.694 41 A CB 0.842 19.915 19.000 0.121 0.000 1.291 41 A HN 1.354 nan 8.150 nan 0.000 0.410 42 F N 1.595 121.610 119.950 0.109 0.000 2.385 42 F HA 0.474 5.168 4.527 0.279 0.000 0.360 42 F C -0.103 175.783 175.800 0.142 0.000 1.122 42 F CA -0.600 57.458 58.000 0.097 0.000 1.090 42 F CB 1.025 40.056 39.000 0.051 0.000 1.150 42 F HN 0.551 nan 8.300 nan 0.000 0.472 43 D N 4.234 124.396 120.400 -0.396 0.000 2.352 43 D HA 0.066 4.874 4.640 0.280 0.000 0.245 43 D C 1.282 177.198 176.300 -0.640 0.000 1.224 43 D CA 0.194 54.004 54.000 -0.316 0.000 0.879 43 D CB 1.255 41.982 40.800 -0.122 0.000 1.057 43 D HN 0.708 nan 8.370 nan 0.000 0.491 44 T N 1.473 115.809 114.554 -0.365 0.000 2.821 44 T HA -0.135 4.383 4.350 0.280 0.000 0.267 44 T C 1.603 176.201 174.700 -0.169 0.000 1.046 44 T CA 0.789 62.784 62.100 -0.175 0.000 1.139 44 T CB -0.055 68.806 68.868 -0.012 0.000 0.871 44 T HN 0.328 nan 8.240 nan 0.000 0.454 45 K N 1.103 121.378 120.400 -0.207 0.000 2.283 45 K HA -0.033 4.455 4.320 0.280 0.000 0.202 45 K C 2.259 178.789 176.600 -0.117 0.000 1.048 45 K CA 1.641 57.842 56.287 -0.144 0.000 0.948 45 K CB -0.108 32.300 32.500 -0.153 0.000 0.742 45 K HN 0.719 nan 8.250 nan 0.000 0.458 46 T N -5.264 109.193 114.554 -0.162 0.000 2.969 46 T HA 0.182 4.700 4.350 0.280 0.000 0.258 46 T C 1.165 175.774 174.700 -0.152 0.000 0.962 46 T CA 0.349 62.376 62.100 -0.122 0.000 0.903 46 T CB 0.849 69.659 68.868 -0.097 0.000 1.177 46 T HN 0.186 nan 8.240 nan 0.000 0.511 47 G N 1.808 110.418 108.800 -0.318 0.000 2.221 47 G HA2 -0.187 3.941 3.960 0.280 0.000 0.265 47 G HA3 -0.187 3.941 3.960 0.280 0.000 0.265 47 G C -0.219 174.512 174.900 -0.283 0.000 1.041 47 G CA 0.624 45.511 45.100 -0.354 0.000 0.807 47 G HN 0.728 nan 8.290 nan 0.000 0.502 48 L N -1.556 119.446 121.223 -0.367 0.000 2.319 48 L HA 0.717 5.225 4.340 0.280 0.000 0.267 48 L C 0.892 177.683 176.870 -0.133 0.000 1.011 48 L CA -1.385 53.381 54.840 -0.123 0.000 0.818 48 L CB 1.317 43.356 42.059 -0.033 0.000 1.316 48 L HN 0.028 nan 8.230 nan 0.000 0.432 49 R N 0.787 121.316 120.500 0.049 0.000 2.390 49 R HA 0.555 5.063 4.340 0.280 0.000 0.291 49 R C -0.684 175.648 176.300 0.052 0.000 1.070 49 R CA -0.404 55.751 56.100 0.091 0.000 1.014 49 R CB 1.255 31.630 30.300 0.126 0.000 1.007 49 R HN 0.529 nan 8.270 nan 0.000 0.466 50 V N -1.059 118.882 119.914 0.044 0.000 3.074 50 V HA 0.897 5.185 4.120 0.280 0.000 0.314 50 V C -0.584 175.515 176.094 0.009 0.000 1.117 50 V CA -1.254 61.052 62.300 0.010 0.000 1.014 50 V CB 2.006 33.817 31.823 -0.020 0.000 1.057 50 V HN 0.803 nan 8.190 nan 0.000 0.438 51 A N 1.720 124.537 122.820 -0.006 0.000 2.304 51 A HA 0.852 5.340 4.320 0.280 0.000 0.323 51 A C -0.587 176.986 177.584 -0.017 0.000 1.195 51 A CA -0.648 51.389 52.037 -0.000 0.000 0.826 51 A CB 1.316 20.324 19.000 0.013 0.000 1.184 51 A HN 1.371 nan 8.150 nan 0.000 0.496 52 V N 2.838 122.771 119.914 0.032 0.000 2.409 52 V HA 0.422 4.710 4.120 0.280 0.000 0.291 52 V C 0.092 176.342 176.094 0.262 0.000 1.020 52 V CA -0.670 61.697 62.300 0.111 0.000 0.848 52 V CB 1.454 33.406 31.823 0.216 0.000 0.990 52 V HN 0.897 nan 8.190 nan 0.000 0.430 53 K N 4.135 124.604 120.400 0.116 0.000 2.235 53 K HA 0.454 4.942 4.320 0.280 0.000 0.266 53 K C -0.495 175.992 176.600 -0.188 0.000 0.980 53 K CA -0.712 55.604 56.287 0.048 0.000 0.849 53 K CB 1.275 33.742 32.500 -0.055 0.000 1.098 53 K HN 0.667 nan 8.250 nan 0.000 0.445 54 K N 5.466 125.612 120.400 -0.424 0.000 2.253 54 K HA 0.164 4.652 4.320 0.280 0.000 0.277 54 K C -0.620 175.571 176.600 -0.681 0.000 1.053 54 K CA -0.742 54.932 56.287 -1.022 0.000 0.892 54 K CB 0.601 32.103 32.500 -1.663 0.000 1.102 54 K HN 0.410 nan 8.250 nan 0.000 0.469 55 L N 3.127 123.952 121.223 -0.663 0.000 2.455 55 L HA 0.040 4.548 4.340 0.280 0.000 0.272 55 L C 0.335 176.932 176.870 -0.455 0.000 1.174 55 L CA 0.793 55.341 54.840 -0.487 0.000 0.869 55 L CB 1.126 42.899 42.059 -0.477 0.000 1.130 55 L HN 0.561 nan 8.230 nan 0.000 0.474 56 S N 5.428 120.925 115.700 -0.338 0.000 2.430 56 S HA 0.325 4.963 4.470 0.280 0.000 0.289 56 S C 0.044 174.517 174.600 -0.211 0.000 1.143 56 S CA -0.631 57.418 58.200 -0.253 0.000 1.067 56 S CB -0.189 62.908 63.200 -0.171 0.000 0.964 56 S HN 0.574 nan 8.310 nan 0.000 0.485 57 R N 3.049 123.437 120.500 -0.187 0.000 3.205 57 R HA -0.105 4.403 4.340 0.280 0.000 0.249 57 R C -2.242 173.979 176.300 -0.131 0.000 0.937 57 R CA 0.611 56.648 56.100 -0.105 0.000 0.641 57 R CB -2.182 28.127 30.300 0.014 0.000 1.114 57 R HN 0.584 nan 8.270 nan 0.000 0.451 58 P HA -0.099 nan 4.420 nan 0.000 0.221 58 P C 0.450 177.379 177.300 -0.620 0.000 1.150 58 P CA 1.169 63.859 63.100 -0.684 0.000 0.800 58 P CB 0.092 31.090 31.700 -1.169 0.000 0.787 59 F N -0.465 119.463 119.950 -0.036 0.000 2.879 59 F HA 0.389 5.084 4.527 0.281 0.000 0.354 59 F C 1.976 177.778 175.800 0.004 0.000 1.291 59 F CA -0.680 57.319 58.000 -0.002 0.000 1.238 59 F CB -0.261 38.715 39.000 -0.040 0.000 1.005 59 F HN -0.142 nan 8.300 nan 0.000 0.508 60 Q N 0.556 120.428 119.800 0.119 0.000 2.089 60 Q HA 0.016 4.524 4.340 0.280 0.000 0.195 60 Q C 0.938 176.928 176.000 -0.016 0.000 0.963 60 Q CA 1.078 56.888 55.803 0.012 0.000 0.834 60 Q CB 0.477 29.160 28.738 -0.092 0.000 0.906 60 Q HN 0.488 nan 8.270 nan 0.000 0.452 61 S N -1.721 113.961 115.700 -0.030 0.000 2.759 61 S HA 0.345 4.983 4.470 0.280 0.000 0.310 61 S C 1.074 175.735 174.600 0.102 0.000 1.123 61 S CA -0.782 57.417 58.200 -0.002 0.000 0.959 61 S CB 0.493 63.638 63.200 -0.092 0.000 1.172 61 S HN 0.260 nan 8.310 nan 0.000 0.539 62 I N 0.473 121.109 120.570 0.109 0.000 2.315 62 I HA -0.099 4.239 4.170 0.280 0.000 0.248 62 I C 1.897 178.064 176.117 0.084 0.000 1.117 62 I CA 1.097 62.503 61.300 0.177 0.000 1.404 62 I CB -0.266 37.855 38.000 0.201 0.000 1.071 62 I HN 0.612 nan 8.210 nan 0.000 0.419 63 I N -0.313 120.295 120.570 0.064 0.000 2.315 63 I HA -0.285 4.054 4.170 0.280 0.000 0.248 63 I C 2.450 178.598 176.117 0.053 0.000 1.117 63 I CA 1.255 62.575 61.300 0.032 0.000 1.404 63 I CB -0.607 37.427 38.000 0.057 0.000 1.071 63 I HN 0.258 nan 8.210 nan 0.000 0.419 64 H N 0.854 119.888 119.070 -0.060 0.000 2.389 64 H HA -0.013 4.712 4.556 0.281 0.000 0.299 64 H C 2.275 177.551 175.328 -0.088 0.000 1.081 64 H CA 1.387 57.386 56.048 -0.081 0.000 1.345 64 H CB -0.133 29.588 29.762 -0.069 0.000 1.393 64 H HN 0.289 nan 8.280 nan 0.000 0.520 65 A N 0.374 123.263 122.820 0.114 0.000 1.929 65 A HA -0.136 4.353 4.320 0.280 0.000 0.216 65 A C 2.230 179.766 177.584 -0.081 0.000 1.176 65 A CA 1.533 53.690 52.037 0.200 0.000 0.628 65 A CB -0.300 18.931 19.000 0.385 0.000 0.816 65 A HN 0.363 nan 8.150 nan 0.000 0.444 66 K N -0.454 119.649 120.400 -0.495 0.000 2.155 66 K HA -0.092 4.396 4.320 0.280 0.000 0.203 66 K C 2.270 178.670 176.600 -0.334 0.000 1.052 66 K CA 1.162 56.898 56.287 -0.918 0.000 0.948 66 K CB -0.144 31.704 32.500 -1.086 0.000 0.728 66 K HN 0.423 nan 8.250 nan 0.000 0.448 67 R N -0.042 120.338 120.500 -0.201 0.000 2.092 67 R HA -0.082 4.426 4.340 0.280 0.000 0.231 67 R C 1.814 178.031 176.300 -0.138 0.000 1.119 67 R CA 1.861 57.876 56.100 -0.141 0.000 0.970 67 R CB -0.201 29.991 30.300 -0.181 0.000 0.864 67 R HN 0.141 nan 8.270 nan 0.000 0.440 68 T N -0.085 114.384 114.554 -0.141 0.000 2.708 68 T HA -0.208 4.310 4.350 0.280 0.000 0.266 68 T C 1.348 176.036 174.700 -0.019 0.000 1.037 68 T CA 1.633 63.655 62.100 -0.131 0.000 1.146 68 T CB -0.445 68.297 68.868 -0.210 0.000 0.865 68 T HN 0.405 nan 8.240 nan 0.000 0.435 69 Y N 2.085 122.334 120.300 -0.085 0.000 2.145 69 Y HA -0.165 4.553 4.550 0.281 0.000 0.286 69 Y C 2.772 178.528 175.900 -0.241 0.000 1.145 69 Y CA 1.730 59.770 58.100 -0.100 0.000 1.148 69 Y CB -0.124 38.280 38.460 -0.093 0.000 0.981 69 Y HN -0.023 nan 8.280 nan 0.000 0.507 70 R N 0.467 120.807 120.500 -0.267 0.000 2.103 70 R HA -0.275 4.233 4.340 0.280 0.000 0.242 70 R C 2.158 178.391 176.300 -0.113 0.000 1.142 70 R CA 2.123 58.127 56.100 -0.160 0.000 0.960 70 R CB -0.417 29.985 30.300 0.170 0.000 0.858 70 R HN 0.457 nan 8.270 nan 0.000 0.439 71 E N 0.690 120.821 120.200 -0.116 0.000 2.047 71 E HA -0.156 4.362 4.350 0.280 0.000 0.191 71 E C 2.047 178.578 176.600 -0.116 0.000 0.987 71 E CA 1.280 57.616 56.400 -0.106 0.000 0.799 71 E CB -0.345 29.280 29.700 -0.126 0.000 0.752 71 E HN 0.406 nan 8.360 nan 0.000 0.449 72 L N 0.061 121.199 121.223 -0.142 0.000 2.017 72 L HA -0.168 4.340 4.340 0.280 0.000 0.208 72 L C 2.537 179.332 176.870 -0.125 0.000 1.073 72 L CA 1.289 56.057 54.840 -0.120 0.000 0.745 72 L CB -0.297 41.714 42.059 -0.081 0.000 0.894 72 L HN 0.195 nan 8.230 nan 0.000 0.432 73 R N -0.045 120.292 120.500 -0.272 0.000 2.096 73 R HA -0.199 4.309 4.340 0.280 0.000 0.240 73 R C 2.168 178.496 176.300 0.047 0.000 1.139 73 R CA 1.415 57.406 56.100 -0.181 0.000 0.952 73 R CB -1.084 28.942 30.300 -0.456 0.000 0.854 73 R HN 0.392 nan 8.270 nan 0.000 0.436 74 L N 0.372 121.600 121.223 0.008 0.000 1.994 74 L HA -0.166 4.342 4.340 0.280 0.000 0.208 74 L C 2.546 179.398 176.870 -0.030 0.000 1.071 74 L CA 1.181 55.985 54.840 -0.060 0.000 0.745 74 L CB -0.447 41.585 42.059 -0.045 0.000 0.892 74 L HN 0.135 nan 8.230 nan 0.000 0.431 75 L N -0.549 120.666 121.223 -0.014 0.000 2.083 75 L HA -0.238 4.270 4.340 0.280 0.000 0.209 75 L C 2.568 179.484 176.870 0.076 0.000 1.083 75 L CA 1.327 56.173 54.840 0.011 0.000 0.752 75 L CB -0.492 41.552 42.059 -0.026 0.000 0.899 75 L HN 0.249 nan 8.230 nan 0.000 0.433 76 K N -1.060 119.404 120.400 0.107 0.000 2.209 76 K HA -0.223 4.265 4.320 0.280 0.000 0.204 76 K C 1.992 178.703 176.600 0.185 0.000 1.048 76 K CA 1.248 57.658 56.287 0.204 0.000 0.940 76 K CB -0.123 32.510 32.500 0.222 0.000 0.729 76 K HN 0.287 nan 8.250 nan 0.000 0.451 77 H N -0.311 118.785 119.070 0.042 0.000 2.465 77 H HA 0.139 4.863 4.556 0.280 0.000 0.289 77 H C 0.129 175.500 175.328 0.072 0.000 1.022 77 H CA 0.369 56.430 56.048 0.022 0.000 1.340 77 H CB 0.355 30.018 29.762 -0.165 0.000 1.437 77 H HN -0.102 nan 8.280 nan 0.000 0.539 78 M N 2.002 121.664 119.600 0.104 0.000 2.435 78 M HA 0.079 4.727 4.480 0.280 0.000 0.338 78 M C -0.586 175.752 176.300 0.063 0.000 1.628 78 M CA 0.806 56.197 55.300 0.151 0.000 1.215 78 M CB -0.121 32.544 32.600 0.107 0.000 1.905 78 M HN 0.173 nan 8.290 nan 0.000 0.457 79 K N 3.057 123.479 120.400 0.036 0.000 2.753 79 K HA 0.362 4.850 4.320 0.280 0.000 0.185 79 K C -1.055 175.383 176.600 -0.269 0.000 1.071 79 K CA -0.332 55.915 56.287 -0.066 0.000 0.999 79 K CB 1.029 33.517 32.500 -0.019 0.000 1.244 79 K HN 0.623 nan 8.250 nan 0.000 0.594 80 H N -0.600 118.182 119.070 -0.480 0.000 2.974 80 H HA 0.133 4.856 4.556 0.277 0.000 0.366 80 H C 0.285 175.417 175.328 -0.327 0.000 1.155 80 H CA -0.457 55.231 56.048 -0.600 0.000 1.186 80 H CB 1.592 30.628 29.762 -1.210 0.000 1.799 80 H HN 0.275 nan 8.280 nan 0.000 0.541 81 E N 1.852 121.733 120.200 -0.532 0.000 2.160 81 E HA -0.174 4.344 4.350 0.280 0.000 0.195 81 E C 0.182 176.727 176.600 -0.091 0.000 0.991 81 E CA 1.526 57.766 56.400 -0.266 0.000 0.810 81 E CB 0.045 29.573 29.700 -0.286 0.000 0.742 81 E HN 0.565 nan 8.360 nan 0.000 0.466 82 N N -0.239 118.548 118.700 0.146 0.000 2.279 82 N HA 0.101 5.009 4.740 0.280 0.000 0.226 82 N C -1.325 174.185 175.510 0.000 0.000 1.126 82 N CA -0.208 52.875 53.050 0.055 0.000 0.846 82 N CB 1.211 39.706 38.487 0.012 0.000 1.050 82 N HN -0.154 nan 8.380 nan 0.000 0.502 83 V N 0.897 120.815 119.914 0.006 0.000 2.841 83 V HA 0.293 4.581 4.120 0.280 0.000 0.310 83 V C 0.084 176.171 176.094 -0.012 0.000 1.090 83 V CA -1.243 61.038 62.300 -0.033 0.000 0.930 83 V CB 2.543 34.329 31.823 -0.062 0.000 1.014 83 V HN 0.141 nan 8.190 nan 0.000 0.425 84 I N 2.911 123.483 120.570 0.004 0.000 2.845 84 I HA 0.360 4.698 4.170 0.280 0.000 0.296 84 I C 0.760 176.902 176.117 0.042 0.000 1.216 84 I CA 1.111 62.428 61.300 0.028 0.000 1.438 84 I CB 0.394 38.407 38.000 0.021 0.000 1.342 84 I HN 0.813 nan 8.210 nan 0.000 0.577 85 G N 7.338 116.188 108.800 0.083 0.000 2.481 85 G HA2 0.481 4.609 3.960 0.280 0.000 0.315 85 G HA3 0.481 4.609 3.960 0.280 0.000 0.315 85 G C -1.316 173.638 174.900 0.090 0.000 1.231 85 G CA -0.816 44.338 45.100 0.091 0.000 0.968 85 G HN 0.626 nan 8.290 nan 0.000 0.482 86 L N 2.227 123.514 121.223 0.107 0.000 2.260 86 L HA 0.207 4.715 4.340 0.280 0.000 0.289 86 L C 0.701 177.683 176.870 0.187 0.000 1.057 86 L CA -0.815 54.077 54.840 0.086 0.000 0.811 86 L CB 1.280 43.388 42.059 0.082 0.000 1.184 86 L HN 0.420 nan 8.230 nan 0.000 0.429 87 L N 3.127 124.393 121.223 0.073 0.000 2.162 87 L HA 0.189 4.697 4.340 0.280 0.000 0.205 87 L C 0.333 177.356 176.870 0.255 0.000 1.086 87 L CA 1.253 56.162 54.840 0.115 0.000 0.778 87 L CB -0.382 41.648 42.059 -0.049 0.000 0.928 87 L HN 0.611 nan 8.230 nan 0.000 0.446 88 D N -2.746 117.667 120.400 0.022 0.000 2.663 88 D HA 0.367 5.175 4.640 0.280 0.000 0.233 88 D C -1.563 174.494 176.300 -0.404 0.000 1.240 88 D CA -0.232 53.716 54.000 -0.086 0.000 0.774 88 D CB 2.156 43.111 40.800 0.258 0.000 1.443 88 D HN -0.288 nan 8.370 nan 0.000 0.441 89 V N 3.549 123.137 119.914 -0.543 0.000 2.686 89 V HA 0.879 5.167 4.120 0.280 0.000 0.306 89 V C -1.520 174.566 176.094 -0.013 0.000 1.065 89 V CA -0.473 61.608 62.300 -0.366 0.000 0.894 89 V CB 1.029 32.570 31.823 -0.469 0.000 1.004 89 V HN 0.497 nan 8.190 nan 0.000 0.424 90 F N 2.881 122.875 119.950 0.074 0.000 2.629 90 F HA 0.916 5.611 4.527 0.280 0.000 0.316 90 F C -0.622 175.375 175.800 0.329 0.000 1.081 90 F CA -0.791 57.328 58.000 0.198 0.000 0.954 90 F CB 1.912 41.037 39.000 0.208 0.000 1.337 90 F HN 0.501 nan 8.300 nan 0.000 0.474 91 T N 1.774 116.710 114.554 0.637 0.000 2.916 91 T HA 0.453 4.971 4.350 0.280 0.000 0.298 91 T C -2.135 172.776 174.700 0.352 0.000 1.031 91 T CA -1.878 60.561 62.100 0.565 0.000 0.993 91 T CB 1.851 71.099 68.868 0.633 0.000 1.045 91 T HN 0.531 nan 8.240 nan 0.000 0.454 92 P HA 0.058 nan 4.420 nan 0.000 0.217 92 P C 0.520 177.621 177.300 -0.332 0.000 1.150 92 P CA 0.422 63.090 63.100 -0.719 0.000 0.832 92 P CB -0.362 31.103 31.700 -0.392 0.000 0.787 93 A N 1.256 124.085 122.820 0.016 0.000 2.600 93 A HA -0.119 4.369 4.320 0.280 0.000 0.244 93 A C 1.462 179.109 177.584 0.105 0.000 1.016 93 A CA 0.390 52.496 52.037 0.115 0.000 0.778 93 A CB -0.284 18.909 19.000 0.321 0.000 0.920 93 A HN 0.069 nan 8.150 nan 0.000 0.513 94 R N 0.724 121.256 120.500 0.053 0.000 2.299 94 R HA 0.045 4.553 4.340 0.280 0.000 0.197 94 R C 0.324 176.683 176.300 0.098 0.000 0.971 94 R CA 1.075 57.215 56.100 0.066 0.000 1.030 94 R CB -0.229 30.087 30.300 0.027 0.000 0.932 94 R HN 0.990 nan 8.270 nan 0.000 0.477 95 S N -1.938 113.803 115.700 0.068 0.000 2.587 95 S HA 0.126 4.764 4.470 0.280 0.000 0.269 95 S C 0.419 174.811 174.600 -0.346 0.000 1.154 95 S CA -0.922 57.256 58.200 -0.037 0.000 0.824 95 S CB 0.803 63.980 63.200 -0.038 0.000 1.118 95 S HN -0.015 nan 8.310 nan 0.000 0.462 96 L N 0.693 121.532 121.223 -0.641 0.000 2.187 96 L HA -0.062 4.447 4.340 0.280 0.000 0.213 96 L C 1.843 178.510 176.870 -0.339 0.000 1.100 96 L CA 2.151 56.465 54.840 -0.875 0.000 0.765 96 L CB -0.885 40.790 42.059 -0.641 0.000 0.904 96 L HN 0.886 nan 8.230 nan 0.000 0.437 97 E N 0.040 120.122 120.200 -0.196 0.000 2.152 97 E HA -0.145 4.373 4.350 0.280 0.000 0.192 97 E C 1.916 178.487 176.600 -0.048 0.000 0.983 97 E CA 0.909 57.250 56.400 -0.098 0.000 0.818 97 E CB 0.007 29.665 29.700 -0.070 0.000 0.758 97 E HN 0.538 nan 8.360 nan 0.000 0.467 98 E N -0.191 119.990 120.200 -0.032 0.000 2.435 98 E HA -0.041 4.477 4.350 0.280 0.000 0.195 98 E C -0.159 176.502 176.600 0.102 0.000 1.029 98 E CA -0.182 56.232 56.400 0.024 0.000 0.865 98 E CB 0.009 29.724 29.700 0.024 0.000 0.833 98 E HN 0.147 nan 8.360 nan 0.000 0.510 99 F N 2.307 122.195 119.950 -0.103 0.000 2.519 99 F HA 0.037 4.732 4.527 0.280 0.000 0.375 99 F C 0.943 176.788 175.800 0.075 0.000 1.084 99 F CA 0.194 58.184 58.000 -0.017 0.000 1.147 99 F CB 0.157 39.060 39.000 -0.162 0.000 1.088 99 F HN -0.170 nan 8.300 nan 0.000 0.555 100 N N 2.796 121.412 118.700 -0.141 0.000 1.952 100 N HA 0.001 4.909 4.740 0.280 0.000 0.228 100 N C -1.167 174.218 175.510 -0.210 0.000 1.398 100 N CA 0.056 53.041 53.050 -0.109 0.000 0.817 100 N CB 0.751 39.226 38.487 -0.020 0.000 1.101 100 N HN 0.533 nan 8.380 nan 0.000 0.498 101 D N 0.916 121.182 120.400 -0.225 0.000 2.481 101 D HA 0.405 5.213 4.640 0.280 0.000 0.244 101 D C -0.543 175.646 176.300 -0.185 0.000 1.057 101 D CA -0.298 53.556 54.000 -0.243 0.000 0.848 101 D CB 3.427 44.175 40.800 -0.086 0.000 1.388 101 D HN -0.286 nan 8.370 nan 0.000 0.475 102 V N 2.267 121.966 119.914 -0.358 0.000 2.588 102 V HA 0.366 4.655 4.120 0.280 0.000 0.304 102 V C -1.197 174.598 176.094 -0.498 0.000 1.042 102 V CA -0.759 61.405 62.300 -0.226 0.000 0.877 102 V CB 1.305 33.008 31.823 -0.200 0.000 0.996 102 V HN 0.422 nan 8.190 nan 0.000 0.425 103 Y N 4.304 124.309 120.300 -0.491 0.000 2.429 103 Y HA 0.765 5.483 4.550 0.280 0.000 0.342 103 Y C -0.145 175.354 175.900 -0.668 0.000 1.004 103 Y CA -0.916 56.760 58.100 -0.706 0.000 1.075 103 Y CB 1.873 39.570 38.460 -1.272 0.000 1.214 103 Y HN 0.431 nan 8.280 nan 0.000 0.455 104 L N 3.491 124.522 121.223 -0.319 0.000 2.365 104 L HA 0.811 5.319 4.340 0.280 0.000 0.273 104 L C -1.079 175.673 176.870 -0.196 0.000 1.000 104 L CA -1.168 53.514 54.840 -0.264 0.000 0.819 104 L CB 1.878 43.816 42.059 -0.203 0.000 1.284 104 L HN 0.280 nan 8.230 nan 0.000 0.418 105 V N 1.136 120.940 119.914 -0.183 0.000 2.487 105 V HA 0.681 4.969 4.120 0.280 0.000 0.298 105 V C -0.112 175.919 176.094 -0.104 0.000 1.028 105 V CA -0.315 61.899 62.300 -0.144 0.000 0.860 105 V CB 1.836 33.557 31.823 -0.170 0.000 0.991 105 V HN 0.871 nan 8.190 nan 0.000 0.427 106 T N 1.841 116.342 114.554 -0.087 0.000 2.812 106 T HA 0.509 5.027 4.350 0.280 0.000 0.294 106 T C -0.659 173.994 174.700 -0.078 0.000 1.159 106 T CA -0.584 61.473 62.100 -0.072 0.000 1.008 106 T CB 1.073 69.938 68.868 -0.005 0.000 1.289 106 T HN 0.793 nan 8.240 nan 0.000 0.514 107 H N 0.939 120.013 119.070 0.007 0.000 3.064 107 H HA 0.240 4.967 4.556 0.284 0.000 0.329 107 H C -0.016 175.313 175.328 0.003 0.000 1.020 107 H CA 0.052 56.104 56.048 0.007 0.000 1.402 107 H CB 0.234 29.997 29.762 0.002 0.000 1.379 107 H HN 0.190 nan 8.280 nan 0.000 0.594 108 L N 4.286 125.585 121.223 0.126 0.000 2.315 108 L HA 0.180 4.688 4.340 0.280 0.000 0.283 108 L C -0.584 176.334 176.870 0.080 0.000 1.089 108 L CA 0.405 55.294 54.840 0.080 0.000 0.833 108 L CB 0.016 42.113 42.059 0.063 0.000 1.170 108 L HN 0.613 nan 8.230 nan 0.000 0.442 109 M N 4.048 123.679 119.600 0.051 0.000 2.180 109 M HA 0.270 4.918 4.480 0.280 0.000 0.350 109 M C 1.402 177.711 176.300 0.014 0.000 1.125 109 M CA -0.279 55.035 55.300 0.022 0.000 1.031 109 M CB 1.670 34.268 32.600 -0.002 0.000 1.623 109 M HN 0.776 nan 8.290 nan 0.000 0.451 110 G N 2.657 111.464 108.800 0.013 0.000 2.479 110 G HA2 0.122 4.250 3.960 0.280 0.000 0.220 110 G HA3 0.122 4.250 3.960 0.280 0.000 0.220 110 G C 0.374 175.275 174.900 0.003 0.000 1.115 110 G CA 0.886 45.993 45.100 0.011 0.000 0.757 110 G HN 0.770 nan 8.290 nan 0.000 0.560 111 A N -0.398 122.419 122.820 -0.006 0.000 2.606 111 A HA 0.603 5.091 4.320 0.280 0.000 0.293 111 A C -1.324 176.246 177.584 -0.023 0.000 1.082 111 A CA -0.255 51.775 52.037 -0.012 0.000 0.685 111 A CB 1.250 20.243 19.000 -0.012 0.000 1.284 111 A HN 0.228 nan 8.150 nan 0.000 0.408 112 D N -0.188 120.197 120.400 -0.024 0.000 2.442 112 D HA 0.467 5.275 4.640 0.280 0.000 0.254 112 D C 0.831 177.106 176.300 -0.042 0.000 1.069 112 D CA -0.782 53.195 54.000 -0.038 0.000 1.017 112 D CB 0.680 41.457 40.800 -0.038 0.000 1.172 112 D HN 0.285 nan 8.370 nan 0.000 0.561 113 L N -0.339 120.848 121.223 -0.059 0.000 2.131 113 L HA -0.081 4.427 4.340 0.280 0.000 0.210 113 L C 0.545 177.396 176.870 -0.031 0.000 1.092 113 L CA 0.847 55.652 54.840 -0.058 0.000 0.759 113 L CB -0.532 41.476 42.059 -0.086 0.000 0.903 113 L HN 0.575 nan 8.230 nan 0.000 0.435 114 N N -0.478 118.208 118.700 -0.024 0.000 2.514 114 N HA 0.029 4.937 4.740 0.280 0.000 0.277 114 N C -0.292 175.222 175.510 0.008 0.000 1.126 114 N CA 0.307 53.364 53.050 0.011 0.000 0.978 114 N CB 1.673 40.183 38.487 0.038 0.000 1.106 114 N HN 0.284 nan 8.380 nan 0.000 0.461 115 N N -0.178 118.533 118.700 0.018 0.000 2.301 115 N HA -0.184 4.724 4.740 0.280 0.000 0.207 115 N C 0.750 176.266 175.510 0.010 0.000 1.659 115 N CA 0.716 53.773 53.050 0.012 0.000 3.518 115 N CB -0.974 37.514 38.487 0.002 0.000 1.382 115 N HN 0.331 nan 8.380 nan 0.000 1.025 116 I N 1.407 121.976 120.570 -0.001 0.000 2.179 116 I HA -0.112 4.226 4.170 0.280 0.000 0.242 116 I C 2.396 178.521 176.117 0.014 0.000 1.088 116 I CA 1.525 62.823 61.300 -0.004 0.000 1.357 116 I CB -1.222 36.762 38.000 -0.026 0.000 1.051 116 I HN 0.317 nan 8.210 nan 0.000 0.409 117 V N 2.040 121.967 119.914 0.021 0.000 2.488 117 V HA -0.148 4.140 4.120 0.280 0.000 0.246 117 V C 2.416 178.536 176.094 0.044 0.000 1.046 117 V CA 1.553 63.876 62.300 0.038 0.000 1.053 117 V CB -0.477 31.373 31.823 0.045 0.000 0.679 117 V HN 0.435 nan 8.190 nan 0.000 0.458 118 K N 0.405 120.832 120.400 0.043 0.000 2.487 118 K HA 0.018 4.506 4.320 0.280 0.000 0.192 118 K C 1.154 177.777 176.600 0.038 0.000 1.027 118 K CA 1.372 57.687 56.287 0.047 0.000 1.054 118 K CB -0.714 31.820 32.500 0.057 0.000 0.824 118 K HN 0.721 nan 8.250 nan 0.000 0.510 119 C N -2.111 117.210 119.300 0.034 0.000 4.498 119 C HA 0.360 4.988 4.460 0.280 0.000 0.505 119 C C -0.178 174.832 174.990 0.033 0.000 1.553 119 C CA -0.630 58.406 59.018 0.030 0.000 2.306 119 C CB 0.053 27.808 27.740 0.026 0.000 3.422 119 C HN 0.280 nan 8.230 nan 0.000 0.612 120 Q N 1.945 121.767 119.800 0.038 0.000 2.322 120 Q HA 0.547 5.055 4.340 0.280 0.000 0.265 120 Q C -1.048 174.990 176.000 0.064 0.000 0.985 120 Q CA -0.266 55.567 55.803 0.050 0.000 0.849 120 Q CB 2.123 30.890 28.738 0.047 0.000 1.274 120 Q HN 0.183 nan 8.270 nan 0.000 0.449 121 K N 2.962 123.403 120.400 0.069 0.000 2.297 121 K HA 0.248 4.736 4.320 0.280 0.000 0.286 121 K C -1.155 175.515 176.600 0.117 0.000 1.053 121 K CA -0.039 56.292 56.287 0.074 0.000 0.940 121 K CB 0.324 32.855 32.500 0.052 0.000 1.019 121 K HN 0.558 nan 8.250 nan 0.000 0.475 122 L N 3.980 125.284 121.223 0.134 0.000 2.312 122 L HA 0.303 4.811 4.340 0.280 0.000 0.281 122 L C 0.452 177.384 176.870 0.102 0.000 1.070 122 L CA -0.746 54.226 54.840 0.220 0.000 0.805 122 L CB 1.511 43.703 42.059 0.223 0.000 1.174 122 L HN 0.685 nan 8.230 nan 0.000 0.434 123 T N 0.429 114.959 114.554 -0.039 0.000 2.860 123 T HA -0.056 4.462 4.350 0.280 0.000 0.299 123 T C 0.886 175.577 174.700 -0.014 0.000 1.045 123 T CA -0.298 61.724 62.100 -0.131 0.000 1.071 123 T CB 1.072 69.714 68.868 -0.377 0.000 0.985 123 T HN 0.684 nan 8.240 nan 0.000 0.537 124 D N 0.676 121.088 120.400 0.019 0.000 2.116 124 D HA -0.155 4.653 4.640 0.280 0.000 0.193 124 D C 1.748 178.104 176.300 0.093 0.000 0.998 124 D CA 1.582 55.641 54.000 0.098 0.000 0.836 124 D CB -0.158 40.705 40.800 0.105 0.000 0.951 124 D HN 0.701 nan 8.370 nan 0.000 0.449 125 D N -1.533 118.886 120.400 0.031 0.000 2.123 125 D HA -0.218 4.590 4.640 0.280 0.000 0.196 125 D C 1.789 178.219 176.300 0.216 0.000 0.992 125 D CA 1.244 55.300 54.000 0.093 0.000 0.833 125 D CB -0.054 40.769 40.800 0.038 0.000 0.954 125 D HN 0.302 nan 8.370 nan 0.000 0.455 126 H N -0.624 118.522 119.070 0.126 0.000 2.352 126 H HA -0.057 4.584 4.556 0.142 0.000 0.299 126 H C 2.346 177.754 175.328 0.133 0.000 1.097 126 H CA 1.242 57.372 56.048 0.137 0.000 1.311 126 H CB -0.676 29.146 29.762 0.100 0.000 1.377 126 H HN 0.143 nan 8.280 nan 0.000 0.504 127 V N 1.626 121.695 119.914 0.258 0.000 2.358 127 V HA -0.248 4.041 4.120 0.280 0.000 0.246 127 V C 2.380 178.625 176.094 0.252 0.000 1.047 127 V CA 1.905 64.344 62.300 0.233 0.000 1.035 127 V CB -0.556 31.415 31.823 0.246 0.000 0.658 127 V HN 0.511 nan 8.190 nan 0.000 0.452 128 Q N -0.486 119.399 119.800 0.141 0.000 2.084 128 Q HA -0.240 4.268 4.340 0.280 0.000 0.202 128 Q C 2.247 178.357 176.000 0.183 0.000 0.978 128 Q CA 1.970 57.794 55.803 0.035 0.000 0.844 128 Q CB -0.565 28.044 28.738 -0.215 0.000 0.898 128 Q HN 0.560 nan 8.270 nan 0.000 0.426 129 F N 1.820 121.627 119.950 -0.239 0.000 2.113 129 F HA -0.048 4.629 4.527 0.250 0.000 0.297 129 F C 1.845 177.535 175.800 -0.183 0.000 1.103 129 F CA 0.920 58.584 58.000 -0.559 0.000 1.248 129 F CB -0.265 38.429 39.000 -0.511 0.000 0.999 129 F HN -0.053 nan 8.300 nan 0.000 0.475 130 L N -0.461 120.668 121.223 -0.156 0.000 2.056 130 L HA -0.228 4.280 4.340 0.280 0.000 0.207 130 L C 2.422 179.198 176.870 -0.157 0.000 1.078 130 L CA 0.631 55.329 54.840 -0.237 0.000 0.749 130 L CB -0.618 41.382 42.059 -0.099 0.000 0.901 130 L HN 0.085 nan 8.230 nan 0.000 0.433 131 I N -1.020 119.561 120.570 0.018 0.000 2.315 131 I HA -0.298 4.040 4.170 0.280 0.000 0.248 131 I C 2.485 178.531 176.117 -0.119 0.000 1.117 131 I CA 1.462 62.800 61.300 0.064 0.000 1.404 131 I CB -1.184 37.011 38.000 0.324 0.000 1.071 131 I HN 0.258 nan 8.210 nan 0.000 0.419 132 Y N 2.296 122.421 120.300 -0.292 0.000 2.114 132 Y HA -0.302 4.418 4.550 0.283 0.000 0.282 132 Y C 2.702 178.356 175.900 -0.409 0.000 1.165 132 Y CA 2.006 59.726 58.100 -0.633 0.000 1.148 132 Y CB -0.337 37.888 38.460 -0.391 0.000 0.972 132 Y HN 0.251 nan 8.280 nan 0.000 0.504 133 Q N -0.188 119.366 119.800 -0.409 0.000 2.119 133 Q HA -0.132 4.376 4.340 0.280 0.000 0.201 133 Q C 2.339 178.126 176.000 -0.355 0.000 0.972 133 Q CA 1.828 57.384 55.803 -0.412 0.000 0.847 133 Q CB -0.126 28.355 28.738 -0.429 0.000 0.903 133 Q HN 0.579 nan 8.270 nan 0.000 0.433 134 I N 0.583 120.968 120.570 -0.308 0.000 2.226 134 I HA -0.295 4.043 4.170 0.280 0.000 0.245 134 I C 2.138 178.083 176.117 -0.287 0.000 1.100 134 I CA 1.145 62.292 61.300 -0.254 0.000 1.374 134 I CB -0.290 37.594 38.000 -0.194 0.000 1.057 134 I HN 0.201 nan 8.210 nan 0.000 0.413 135 L N 0.212 121.228 121.223 -0.347 0.000 2.093 135 L HA -0.178 4.330 4.340 0.280 0.000 0.208 135 L C 2.795 179.446 176.870 -0.366 0.000 1.085 135 L CA 1.181 55.817 54.840 -0.340 0.000 0.755 135 L CB -0.538 41.294 42.059 -0.380 0.000 0.904 135 L HN 0.202 nan 8.230 nan 0.000 0.435 136 R N 0.254 120.464 120.500 -0.484 0.000 2.073 136 R HA -0.142 4.366 4.340 0.280 0.000 0.234 136 R C 2.274 178.396 176.300 -0.296 0.000 1.134 136 R CA 1.586 57.469 56.100 -0.361 0.000 0.952 136 R CB -0.522 29.523 30.300 -0.427 0.000 0.850 136 R HN 0.368 nan 8.270 nan 0.000 0.433 137 G N 0.813 109.412 108.800 -0.336 0.000 2.422 137 G HA2 -0.225 3.903 3.960 0.280 0.000 0.218 137 G HA3 -0.225 3.903 3.960 0.280 0.000 0.218 137 G C 1.237 175.920 174.900 -0.361 0.000 1.146 137 G CA 0.334 45.147 45.100 -0.478 0.000 0.769 137 G HN 0.202 nan 8.290 nan 0.000 0.547 138 L N 0.865 121.891 121.223 -0.329 0.000 2.056 138 L HA 0.086 4.594 4.340 0.280 0.000 0.207 138 L C 2.707 179.313 176.870 -0.439 0.000 1.078 138 L CA 1.899 56.472 54.840 -0.445 0.000 0.749 138 L CB -0.631 41.162 42.059 -0.443 0.000 0.901 138 L HN 0.319 nan 8.230 nan 0.000 0.433 139 K N -1.617 118.638 120.400 -0.241 0.000 2.074 139 K HA -0.297 4.191 4.320 0.280 0.000 0.209 139 K C 2.315 178.889 176.600 -0.044 0.000 1.048 139 K CA 2.036 58.270 56.287 -0.089 0.000 0.926 139 K CB -0.439 32.036 32.500 -0.043 0.000 0.713 139 K HN 0.329 nan 8.250 nan 0.000 0.444 140 Y N 1.229 121.385 120.300 -0.239 0.000 2.153 140 Y HA -0.187 4.531 4.550 0.281 0.000 0.289 140 Y C 1.918 177.742 175.900 -0.127 0.000 1.127 140 Y CA 1.412 59.391 58.100 -0.202 0.000 1.131 140 Y CB -0.081 38.092 38.460 -0.479 0.000 0.995 140 Y HN -0.018 nan 8.280 nan 0.000 0.505 141 I N 0.629 121.170 120.570 -0.048 0.000 2.118 141 I HA -0.397 3.941 4.170 0.280 0.000 0.241 141 I C 2.372 178.493 176.117 0.006 0.000 1.070 141 I CA 2.102 63.371 61.300 -0.052 0.000 1.327 141 I CB -1.867 36.105 38.000 -0.047 0.000 1.034 141 I HN 0.440 nan 8.210 nan 0.000 0.405 142 H N 0.532 119.576 119.070 -0.042 0.000 2.421 142 H HA -0.117 4.608 4.556 0.282 0.000 0.298 142 H C 2.422 177.728 175.328 -0.037 0.000 1.087 142 H CA 1.329 57.365 56.048 -0.021 0.000 1.330 142 H CB 0.084 29.845 29.762 -0.002 0.000 1.388 142 H HN 0.433 nan 8.280 nan 0.000 0.526 143 S N 0.598 116.322 115.700 0.040 0.000 2.474 143 S HA -0.026 4.612 4.470 0.280 0.000 0.235 143 S C 1.991 176.570 174.600 -0.036 0.000 0.997 143 S CA 0.591 58.782 58.200 -0.015 0.000 0.949 143 S CB 0.052 63.219 63.200 -0.056 0.000 0.766 143 S HN 0.408 nan 8.310 nan 0.000 0.517 144 A N 0.699 123.479 122.820 -0.067 0.000 2.337 144 A HA 0.344 4.832 4.320 0.280 0.000 0.227 144 A C 0.702 178.334 177.584 0.081 0.000 1.259 144 A CA 0.418 52.457 52.037 0.003 0.000 0.870 144 A CB -0.646 18.320 19.000 -0.056 0.000 0.927 144 A HN 0.443 nan 8.150 nan 0.000 0.497 145 D N -1.088 119.351 120.400 0.065 0.000 2.800 145 D HA -0.145 4.663 4.640 0.280 0.000 0.232 145 D C -0.463 175.891 176.300 0.090 0.000 1.137 145 D CA 0.842 54.882 54.000 0.066 0.000 0.718 145 D CB -1.608 39.222 40.800 0.050 0.000 1.084 145 D HN 0.534 nan 8.370 nan 0.000 0.432 146 I N 0.612 121.246 120.570 0.106 0.000 2.441 146 I HA 0.426 4.764 4.170 0.280 0.000 0.295 146 I C 0.676 176.890 176.117 0.160 0.000 0.994 146 I CA -0.963 60.404 61.300 0.112 0.000 1.144 146 I CB 1.634 39.674 38.000 0.067 0.000 1.314 146 I HN -0.081 nan 8.210 nan 0.000 0.445 147 I N 4.725 125.373 120.570 0.130 0.000 2.404 147 I HA 0.215 4.553 4.170 0.280 0.000 0.293 147 I C 1.107 177.321 176.117 0.161 0.000 0.992 147 I CA -0.617 60.784 61.300 0.169 0.000 1.149 147 I CB 1.701 39.767 38.000 0.110 0.000 1.315 147 I HN 0.680 nan 8.210 nan 0.000 0.446 148 H N 6.557 125.703 119.070 0.126 0.000 2.276 148 H HA -0.033 4.693 4.556 0.282 0.000 0.301 148 H C 1.126 176.483 175.328 0.050 0.000 1.073 148 H CA 2.147 58.236 56.048 0.067 0.000 1.311 148 H CB 0.428 30.218 29.762 0.046 0.000 1.379 148 H HN 0.619 nan 8.280 nan 0.000 0.494 149 R N -1.115 119.544 120.500 0.265 0.000 3.862 149 R HA -0.190 4.318 4.340 0.280 0.000 0.470 149 R C -0.231 176.172 176.300 0.172 0.000 0.879 149 R CA 1.404 57.588 56.100 0.140 0.000 1.508 149 R CB -1.416 28.922 30.300 0.064 0.000 2.170 149 R HN 0.325 nan 8.270 nan 0.000 0.496 150 D N 0.399 121.018 120.400 0.365 0.000 2.908 150 D HA 0.256 5.064 4.640 0.280 0.000 0.361 150 D C -0.490 175.851 176.300 0.068 0.000 1.416 150 D CA -0.193 53.946 54.000 0.232 0.000 0.796 150 D CB 0.365 41.281 40.800 0.193 0.000 1.185 150 D HN 0.087 nan 8.370 nan 0.000 0.451 151 L N 1.893 123.006 121.223 -0.183 0.000 2.499 151 L HA 0.179 4.687 4.340 0.280 0.000 0.273 151 L C 0.305 177.037 176.870 -0.230 0.000 1.195 151 L CA 0.729 55.314 54.840 -0.424 0.000 0.882 151 L CB 0.280 42.133 42.059 -0.344 0.000 1.133 151 L HN 0.206 nan 8.230 nan 0.000 0.483 152 K N 2.678 122.879 120.400 -0.331 0.000 2.625 152 K HA 0.323 4.811 4.320 0.280 0.000 0.284 152 K C -2.839 173.498 176.600 -0.439 0.000 0.984 152 K CA -1.385 54.571 56.287 -0.552 0.000 0.865 152 K CB 1.186 33.456 32.500 -0.383 0.000 1.468 152 K HN -0.027 nan 8.250 nan 0.000 0.407 153 P HA -0.265 nan 4.420 nan 0.000 0.217 153 P C 1.270 178.472 177.300 -0.164 0.000 1.148 153 P CA 2.138 65.077 63.100 -0.269 0.000 0.834 153 P CB 0.097 31.677 31.700 -0.201 0.000 0.783 154 S N -1.978 113.637 115.700 -0.142 0.000 2.481 154 S HA -0.062 4.576 4.470 0.280 0.000 0.231 154 S C 1.461 176.020 174.600 -0.068 0.000 0.996 154 S CA 0.835 58.987 58.200 -0.080 0.000 0.942 154 S CB -1.311 61.857 63.200 -0.055 0.000 0.768 154 S HN 0.229 nan 8.310 nan 0.000 0.520 155 N N 0.530 119.175 118.700 -0.091 0.000 2.314 155 N HA 0.321 5.229 4.740 0.280 0.000 0.200 155 N C -1.030 174.435 175.510 -0.074 0.000 1.135 155 N CA -0.057 52.961 53.050 -0.054 0.000 0.835 155 N CB 0.152 38.621 38.487 -0.030 0.000 0.989 155 N HN 0.377 nan 8.380 nan 0.000 0.478 156 L N 1.146 122.310 121.223 -0.099 0.000 2.345 156 L HA 0.539 5.047 4.340 0.280 0.000 0.274 156 L C -0.406 176.415 176.870 -0.082 0.000 0.999 156 L CA -0.768 54.010 54.840 -0.104 0.000 0.849 156 L CB 1.590 43.567 42.059 -0.138 0.000 1.220 156 L HN -0.080 nan 8.230 nan 0.000 0.422 157 A N 3.870 126.650 122.820 -0.067 0.000 2.331 157 A HA 0.794 5.282 4.320 0.280 0.000 0.283 157 A C -0.372 177.169 177.584 -0.072 0.000 1.142 157 A CA -0.357 51.648 52.037 -0.055 0.000 0.812 157 A CB 0.929 19.908 19.000 -0.035 0.000 1.074 157 A HN 0.422 nan 8.150 nan 0.000 0.497 158 V N 3.565 123.442 119.914 -0.063 0.000 2.686 158 V HA 0.337 4.625 4.120 0.280 0.000 0.306 158 V C -0.400 175.665 176.094 -0.048 0.000 1.065 158 V CA -1.000 61.257 62.300 -0.072 0.000 0.894 158 V CB 1.769 33.545 31.823 -0.079 0.000 1.004 158 V HN 1.109 nan 8.190 nan 0.000 0.424 159 N N 2.770 121.444 118.700 -0.043 0.000 2.491 159 N HA 0.200 5.108 4.740 0.280 0.000 0.279 159 N C 0.816 176.320 175.510 -0.010 0.000 1.236 159 N CA -0.656 52.382 53.050 -0.021 0.000 0.982 159 N CB 0.488 38.964 38.487 -0.019 0.000 1.194 159 N HN 0.711 nan 8.380 nan 0.000 0.582 160 E N -0.978 119.222 120.200 -0.000 0.000 2.505 160 E HA -0.114 4.404 4.350 0.280 0.000 0.197 160 E C -0.748 175.861 176.600 0.014 0.000 1.111 160 E CA 0.504 56.906 56.400 0.003 0.000 0.887 160 E CB -0.475 29.230 29.700 0.007 0.000 0.913 160 E HN 0.531 nan 8.360 nan 0.000 0.517 161 D N 0.003 120.421 120.400 0.030 0.000 2.440 161 D HA 0.102 4.910 4.640 0.280 0.000 0.216 161 D C 0.001 176.383 176.300 0.137 0.000 1.150 161 D CA -0.194 53.846 54.000 0.065 0.000 0.832 161 D CB -0.343 40.498 40.800 0.069 0.000 0.992 161 D HN 0.130 nan 8.370 nan 0.000 0.502 162 C N 2.125 121.467 119.300 0.070 0.000 4.056 162 C HA -0.200 4.428 4.460 0.280 0.000 0.298 162 C C 0.598 175.598 174.990 0.017 0.000 1.456 162 C CA 0.363 59.407 59.018 0.043 0.000 2.037 162 C CB -2.166 25.576 27.740 0.003 0.000 1.295 162 C HN 0.307 nan 8.230 nan 0.000 0.733 163 E N -0.334 119.878 120.200 0.021 0.000 2.313 163 E HA 0.555 5.073 4.350 0.280 0.000 0.276 163 E C 0.012 176.520 176.600 -0.154 0.000 1.031 163 E CA -0.214 56.135 56.400 -0.084 0.000 0.857 163 E CB 1.132 30.835 29.700 0.005 0.000 1.040 163 E HN 0.609 nan 8.360 nan 0.000 0.408 164 L N 2.505 123.594 121.223 -0.223 0.000 2.381 164 L HA 0.514 5.022 4.340 0.280 0.000 0.268 164 L C -1.304 175.476 176.870 -0.150 0.000 0.997 164 L CA -0.698 54.029 54.840 -0.188 0.000 0.818 164 L CB 1.188 43.104 42.059 -0.238 0.000 1.310 164 L HN 0.511 nan 8.230 nan 0.000 0.416 165 K N 4.435 124.767 120.400 -0.114 0.000 2.375 165 K HA 0.572 5.060 4.320 0.280 0.000 0.249 165 K C -1.225 175.331 176.600 -0.075 0.000 0.942 165 K CA -0.849 55.385 56.287 -0.088 0.000 0.806 165 K CB 2.420 34.880 32.500 -0.066 0.000 1.227 165 K HN 0.530 nan 8.250 nan 0.000 0.430 166 I N 3.968 124.498 120.570 -0.066 0.000 2.395 166 I HA 0.256 4.594 4.170 0.280 0.000 0.289 166 I C 0.155 176.285 176.117 0.022 0.000 1.023 166 I CA -0.699 60.579 61.300 -0.037 0.000 1.350 166 I CB 0.496 38.471 38.000 -0.042 0.000 1.409 166 I HN 0.603 nan 8.210 nan 0.000 0.507 167 L N 2.861 124.121 121.223 0.063 0.000 2.251 167 L HA 0.806 5.314 4.340 0.280 0.000 0.244 167 L C -1.266 175.708 176.870 0.174 0.000 1.095 167 L CA -0.863 54.021 54.840 0.074 0.000 0.910 167 L CB 2.009 44.082 42.059 0.024 0.000 1.516 167 L HN 0.299 nan 8.230 nan 0.000 0.429 168 D N 0.045 120.478 120.400 0.056 0.000 2.346 168 D HA 0.475 5.283 4.640 0.280 0.000 0.255 168 D C 0.342 176.635 176.300 -0.012 0.000 1.276 168 D CA -0.098 53.918 54.000 0.025 0.000 0.941 168 D CB 1.994 42.691 40.800 -0.172 0.000 1.199 168 D HN 0.809 nan 8.370 nan 0.000 0.537 169 A N 2.048 124.871 122.820 0.005 0.000 2.239 169 A HA 0.512 5.001 4.320 0.280 0.000 0.209 169 A C 1.225 178.792 177.584 -0.029 0.000 1.171 169 A CA 0.987 53.014 52.037 -0.017 0.000 0.768 169 A CB -0.426 18.567 19.000 -0.011 0.000 0.790 169 A HN 0.894 nan 8.150 nan 0.000 0.478 185 T N -0.654 113.702 114.554 -0.330 0.000 2.714 185 T HA -0.307 4.211 4.350 0.280 0.000 0.268 185 T C 1.251 175.931 174.700 -0.032 0.000 1.036 185 T CA 2.293 64.323 62.100 -0.117 0.000 1.148 185 T CB -0.502 68.328 68.868 -0.065 0.000 0.856 185 T HN 1.066 nan 8.240 nan 0.000 0.462 186 R N -1.047 119.385 120.500 -0.112 0.000 2.362 186 R HA 0.323 4.831 4.340 0.280 0.000 0.227 186 R C 1.390 177.766 176.300 0.126 0.000 0.905 186 R CA -0.263 55.849 56.100 0.019 0.000 1.067 186 R CB -0.683 29.617 30.300 0.001 0.000 1.078 186 R HN 0.339 nan 8.270 nan 0.000 0.516 187 W N 0.158 121.402 121.300 -0.093 0.000 2.611 187 W HA 0.057 4.883 4.660 0.277 0.000 0.251 187 W C 0.183 176.437 176.519 -0.442 0.000 1.265 187 W CA 0.181 57.330 57.345 -0.327 0.000 1.295 187 W CB -0.392 28.725 29.460 -0.573 0.000 1.129 187 W HN 0.203 nan 8.180 nan 0.000 0.630 188 Y N -0.883 119.632 120.300 0.358 0.000 2.531 188 Y HA 0.278 4.996 4.550 0.280 0.000 0.249 188 Y C 1.119 177.231 175.900 0.353 0.000 1.168 188 Y CA -0.705 57.585 58.100 0.317 0.000 1.226 188 Y CB -0.216 38.356 38.460 0.186 0.000 1.177 188 Y HN -0.390 nan 8.280 nan 0.000 0.527 189 R N 1.855 122.561 120.500 0.343 0.000 2.357 189 R HA 0.605 5.113 4.340 0.280 0.000 0.296 189 R C 0.094 176.390 176.300 -0.006 0.000 1.052 189 R CA -0.201 55.999 56.100 0.167 0.000 0.988 189 R CB 0.497 30.822 30.300 0.042 0.000 1.025 189 R HN 0.217 nan 8.270 nan 0.000 0.469 190 A N 6.548 129.261 122.820 -0.179 0.000 2.531 190 A HA 0.173 4.661 4.320 0.280 0.000 0.236 190 A C -1.542 175.655 177.584 -0.644 0.000 1.062 190 A CA -1.079 50.544 52.037 -0.690 0.000 0.760 190 A CB -0.024 18.750 19.000 -0.377 0.000 0.995 190 A HN 0.773 nan 8.150 nan 0.000 0.501 191 P HA -0.239 nan 4.420 nan 0.000 0.216 191 P C 1.178 178.276 177.300 -0.338 0.000 1.150 191 P CA 1.731 64.494 63.100 -0.561 0.000 0.843 191 P CB 0.023 31.323 31.700 -0.667 0.000 0.787 192 E N 0.515 120.458 120.200 -0.428 0.000 2.153 192 E HA -0.144 4.374 4.350 0.280 0.000 0.194 192 E C 2.091 178.770 176.600 0.131 0.000 0.988 192 E CA 1.059 57.306 56.400 -0.256 0.000 0.811 192 E CB -1.191 28.188 29.700 -0.536 0.000 0.746 192 E HN 0.305 nan 8.360 nan 0.000 0.466 193 I N 0.550 121.028 120.570 -0.155 0.000 2.394 193 I HA -0.147 4.191 4.170 0.280 0.000 0.251 193 I C 2.506 178.659 176.117 0.060 0.000 1.136 193 I CA 0.984 62.159 61.300 -0.209 0.000 1.425 193 I CB -0.231 37.520 38.000 -0.416 0.000 1.079 193 I HN 0.039 nan 8.210 nan 0.000 0.425 194 M N -0.093 119.531 119.600 0.039 0.000 2.561 194 M HA 0.088 4.736 4.480 0.280 0.000 0.238 194 M C 1.109 177.560 176.300 0.253 0.000 1.131 194 M CA 0.693 56.092 55.300 0.165 0.000 1.046 194 M CB 0.315 32.862 32.600 -0.089 0.000 1.532 194 M HN 0.207 nan 8.290 nan 0.000 0.497 195 L N -0.524 120.859 121.223 0.267 0.000 2.857 195 L HA 0.230 4.738 4.340 0.280 0.000 0.249 195 L C 0.059 177.111 176.870 0.303 0.000 1.172 195 L CA -0.336 54.691 54.840 0.311 0.000 0.980 195 L CB -0.287 42.062 42.059 0.482 0.000 1.299 195 L HN 0.278 nan 8.230 nan 0.000 0.535 196 N N 0.193 119.087 118.700 0.323 0.000 2.699 196 N HA -0.267 4.641 4.740 0.280 0.000 0.256 196 N C 0.899 176.607 175.510 0.330 0.000 0.993 196 N CA 0.354 53.600 53.050 0.326 0.000 0.759 196 N CB -0.656 37.927 38.487 0.160 0.000 0.906 196 N HN 0.483 nan 8.380 nan 0.000 0.541 197 W N 0.704 122.149 121.300 0.241 0.000 2.392 197 W HA -0.082 4.748 4.660 0.282 0.000 0.279 197 W C 1.013 177.532 176.519 -0.001 0.000 1.225 197 W CA 0.763 58.175 57.345 0.111 0.000 1.233 197 W CB -0.096 29.463 29.460 0.165 0.000 1.122 197 W HN 0.395 nan 8.180 nan 0.000 0.561 198 M N 0.559 120.091 119.600 -0.114 0.000 2.212 198 M HA -0.317 4.331 4.480 0.280 0.000 0.193 198 M C -0.640 175.380 176.300 -0.467 0.000 0.493 198 M CA 1.424 56.431 55.300 -0.488 0.000 0.427 198 M CB -1.879 30.641 32.600 -0.133 0.000 1.120 198 M HN 0.281 nan 8.290 nan 0.000 0.929 199 H N -1.376 117.174 119.070 -0.865 0.000 1.997 199 H HA 0.306 5.030 4.556 0.280 0.000 0.148 199 H C -0.830 174.305 175.328 -0.322 0.000 1.058 199 H CA 0.844 56.662 56.048 -0.383 0.000 1.092 199 H CB 0.290 30.006 29.762 -0.076 0.000 0.873 199 H HN 0.346 nan 8.280 nan 0.000 0.301 200 Y N 1.479 121.910 120.300 0.219 0.000 2.630 200 Y HA -0.219 4.499 4.550 0.281 0.000 0.041 200 Y C 0.504 176.430 175.900 0.043 0.000 1.819 200 Y CA -0.245 57.905 58.100 0.082 0.000 1.325 200 Y CB -1.856 36.643 38.460 0.065 0.000 1.976 200 Y HN 0.556 nan 8.280 nan 0.000 0.273 201 N N 2.740 121.532 118.700 0.153 0.000 2.379 201 N HA 0.122 5.030 4.740 0.280 0.000 0.260 201 N C 0.635 176.151 175.510 0.010 0.000 1.254 201 N CA -0.036 53.049 53.050 0.059 0.000 0.958 201 N CB 0.741 39.243 38.487 0.026 0.000 1.208 201 N HN 0.779 nan 8.380 nan 0.000 0.532 202 Q N -0.800 118.936 119.800 -0.107 0.000 2.364 202 Q HA -0.086 4.422 4.340 0.280 0.000 0.209 202 Q C 1.292 177.174 176.000 -0.196 0.000 0.977 202 Q CA 1.647 57.266 55.803 -0.307 0.000 0.885 202 Q CB -0.420 27.859 28.738 -0.764 0.000 0.941 202 Q HN 0.856 nan 8.270 nan 0.000 0.464 203 T N -1.663 112.857 114.554 -0.056 0.000 3.163 203 T HA -0.023 4.495 4.350 0.280 0.000 0.260 203 T C 1.906 176.669 174.700 0.106 0.000 1.156 203 T CA 0.711 62.841 62.100 0.051 0.000 1.072 203 T CB -0.504 68.401 68.868 0.061 0.000 0.937 203 T HN 0.281 nan 8.240 nan 0.000 0.528 204 V N 0.033 119.989 119.914 0.070 0.000 2.469 204 V HA -0.153 4.135 4.120 0.280 0.000 0.251 204 V C 2.004 178.199 176.094 0.168 0.000 1.064 204 V CA 1.872 64.221 62.300 0.082 0.000 1.066 204 V CB -0.725 31.083 31.823 -0.024 0.000 0.667 204 V HN 0.257 nan 8.190 nan 0.000 0.461 205 D N 0.325 120.833 120.400 0.179 0.000 2.269 205 D HA 0.002 4.810 4.640 0.280 0.000 0.208 205 D C 2.120 178.526 176.300 0.178 0.000 0.963 205 D CA 1.085 55.206 54.000 0.200 0.000 0.864 205 D CB 0.036 41.021 40.800 0.308 0.000 0.936 205 D HN 0.435 nan 8.370 nan 0.000 0.505 206 I N 0.119 120.808 120.570 0.200 0.000 2.406 206 I HA -0.164 4.174 4.170 0.280 0.000 0.249 206 I C 2.346 178.559 176.117 0.159 0.000 1.122 206 I CA 0.461 61.853 61.300 0.153 0.000 1.431 206 I CB -0.903 37.184 38.000 0.145 0.000 1.087 206 I HN 0.242 nan 8.210 nan 0.000 0.424 207 W N 2.363 123.700 121.300 0.062 0.000 2.317 207 W HA -0.285 4.547 4.660 0.286 0.000 0.318 207 W C 2.542 179.129 176.519 0.114 0.000 1.227 207 W CA 2.142 59.536 57.345 0.082 0.000 1.269 207 W CB -0.361 29.132 29.460 0.055 0.000 1.155 207 W HN 0.102 nan 8.180 nan 0.000 0.484 208 S N 0.786 116.673 115.700 0.311 0.000 2.374 208 S HA -0.226 4.412 4.470 0.280 0.000 0.227 208 S C 1.804 176.450 174.600 0.076 0.000 1.037 208 S CA 1.968 60.303 58.200 0.226 0.000 1.024 208 S CB -0.909 62.398 63.200 0.177 0.000 0.861 208 S HN 0.172 nan 8.310 nan 0.000 0.456 209 V N 1.703 121.631 119.914 0.023 0.000 2.343 209 V HA -0.153 4.135 4.120 0.280 0.000 0.247 209 V C 2.653 178.714 176.094 -0.055 0.000 1.051 209 V CA 1.892 64.179 62.300 -0.023 0.000 1.036 209 V CB -1.600 30.213 31.823 -0.016 0.000 0.654 209 V HN 0.595 nan 8.190 nan 0.000 0.451 210 G N -1.050 107.683 108.800 -0.112 0.000 2.440 210 G HA2 -0.273 3.855 3.960 0.280 0.000 0.218 210 G HA3 -0.273 3.855 3.960 0.280 0.000 0.218 210 G C 1.723 176.496 174.900 -0.212 0.000 1.154 210 G CA 1.364 46.346 45.100 -0.197 0.000 0.767 210 G HN 0.543 nan 8.290 nan 0.000 0.552 211 C N 0.217 119.407 119.300 -0.183 0.000 2.429 211 C HA 0.065 4.693 4.460 0.280 0.000 0.277 211 C C 2.838 177.884 174.990 0.093 0.000 1.262 211 C CA 0.458 59.445 59.018 -0.052 0.000 1.733 211 C CB -0.969 26.865 27.740 0.157 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.375 121.010 120.570 0.108 0.000 2.202 212 I HA -0.260 4.078 4.170 0.280 0.000 0.242 212 I C 2.654 178.772 176.117 0.002 0.000 1.091 212 I CA 1.655 62.989 61.300 0.057 0.000 1.368 212 I CB -0.454 37.516 38.000 -0.051 0.000 1.058 212 I HN 0.343 nan 8.210 nan 0.000 0.410 213 M N 0.797 120.372 119.600 -0.042 0.000 2.080 213 M HA -0.256 4.392 4.480 0.280 0.000 0.260 213 M C 2.430 178.654 176.300 -0.126 0.000 1.068 213 M CA 2.350 57.610 55.300 -0.066 0.000 1.109 213 M CB -0.168 32.377 32.600 -0.091 0.000 1.342 213 M HN 0.268 nan 8.290 nan 0.000 0.405 214 A N -0.070 122.631 122.820 -0.198 0.000 1.908 214 A HA -0.271 4.217 4.320 0.280 0.000 0.218 214 A C 1.962 179.520 177.584 -0.043 0.000 1.181 214 A CA 2.197 54.099 52.037 -0.225 0.000 0.627 214 A CB -1.009 17.878 19.000 -0.188 0.000 0.818 214 A HN 0.760 nan 8.150 nan 0.000 0.445 215 E N -0.115 120.075 120.200 -0.016 0.000 2.106 215 E HA -0.119 4.399 4.350 0.280 0.000 0.192 215 E C 1.887 178.507 176.600 0.033 0.000 0.984 215 E CA 0.895 57.310 56.400 0.025 0.000 0.806 215 E CB -0.217 29.538 29.700 0.091 0.000 0.750 215 E HN 0.640 nan 8.360 nan 0.000 0.458 216 L N 0.563 121.802 121.223 0.027 0.000 2.083 216 L HA -0.177 4.331 4.340 0.280 0.000 0.209 216 L C 2.526 179.423 176.870 0.045 0.000 1.083 216 L CA 0.753 55.617 54.840 0.041 0.000 0.752 216 L CB -0.396 41.692 42.059 0.049 0.000 0.899 216 L HN 0.264 nan 8.230 nan 0.000 0.433 217 L N -0.449 120.785 121.223 0.018 0.000 2.044 217 L HA -0.143 4.365 4.340 0.280 0.000 0.205 217 L C 2.792 179.690 176.870 0.048 0.000 1.075 217 L CA 1.910 56.763 54.840 0.023 0.000 0.747 217 L CB -0.643 41.389 42.059 -0.044 0.000 0.903 217 L HN 0.430 nan 8.230 nan 0.000 0.435 218 T N -4.348 110.240 114.554 0.057 0.000 3.044 218 T HA 0.157 4.676 4.350 0.280 0.000 0.255 218 T C 1.552 176.266 174.700 0.023 0.000 1.073 218 T CA 0.637 62.767 62.100 0.049 0.000 1.125 218 T CB 0.492 69.388 68.868 0.047 0.000 0.908 218 T HN 0.449 nan 8.240 nan 0.000 0.480 219 G N 1.417 110.234 108.800 0.027 0.000 2.179 219 G HA2 -0.241 3.887 3.960 0.280 0.000 0.260 219 G HA3 -0.241 3.887 3.960 0.280 0.000 0.260 219 G C 0.138 175.044 174.900 0.010 0.000 0.977 219 G CA 0.111 45.226 45.100 0.025 0.000 0.641 219 G HN 0.733 nan 8.290 nan 0.000 0.533 220 R N 0.271 120.763 120.500 -0.013 0.000 2.670 220 R HA 0.543 5.051 4.340 0.280 0.000 0.289 220 R C -0.047 176.204 176.300 -0.082 0.000 0.965 220 R CA -0.412 55.655 56.100 -0.054 0.000 0.899 220 R CB 1.091 31.338 30.300 -0.089 0.000 1.173 220 R HN 0.131 nan 8.270 nan 0.000 0.456 221 T N 3.414 117.892 114.554 -0.127 0.000 2.871 221 T HA -0.057 4.461 4.350 0.280 0.000 0.296 221 T C 1.335 175.843 174.700 -0.320 0.000 0.998 221 T CA -0.048 61.922 62.100 -0.217 0.000 1.162 221 T CB 0.420 69.010 68.868 -0.464 0.000 0.947 221 T HN 0.362 nan 8.240 nan 0.000 0.536 222 L N 3.228 124.237 121.223 -0.357 0.000 2.005 222 L HA 0.218 4.726 4.340 0.280 0.000 0.207 222 L C 0.518 176.946 176.870 -0.737 0.000 1.072 222 L CA 1.682 56.159 54.840 -0.606 0.000 0.744 222 L CB -0.182 41.410 42.059 -0.779 0.000 0.895 222 L HN 0.703 nan 8.230 nan 0.000 0.433 223 F N 1.220 121.006 119.950 -0.273 0.000 2.449 223 F HA 0.368 5.065 4.527 0.283 0.000 0.344 223 F C -1.982 173.500 175.800 -0.530 0.000 1.180 223 F CA -1.730 56.108 58.000 -0.272 0.000 1.209 223 F CB 0.576 39.520 39.000 -0.094 0.000 1.440 223 F HN 0.038 nan 8.300 nan 0.000 0.526 224 P HA 0.115 nan 4.420 nan 0.000 0.225 224 P C 0.528 177.497 177.300 -0.551 0.000 1.813 224 P CA 0.192 62.526 63.100 -1.276 0.000 1.013 224 P CB 0.266 31.336 31.700 -1.052 0.000 1.961 225 G N 1.218 109.912 108.800 -0.176 0.000 2.491 225 G HA2 0.186 4.314 3.960 0.280 0.000 0.242 225 G HA3 0.186 4.314 3.960 0.280 0.000 0.242 225 G C 1.223 176.280 174.900 0.261 0.000 1.266 225 G CA -0.076 45.081 45.100 0.095 0.000 0.844 225 G HN 0.329 nan 8.290 nan 0.000 0.571 226 T N -1.390 113.261 114.554 0.163 0.000 2.978 226 T HA 0.099 4.617 4.350 0.280 0.000 0.262 226 T C 0.581 175.378 174.700 0.162 0.000 1.063 226 T CA 1.276 63.478 62.100 0.170 0.000 1.140 226 T CB -0.149 68.781 68.868 0.103 0.000 0.886 226 T HN 0.679 nan 8.240 nan 0.000 0.470 227 D N -1.863 118.623 120.400 0.145 0.000 2.825 227 D HA 0.221 5.029 4.640 0.280 0.000 0.327 227 D C 0.716 177.108 176.300 0.154 0.000 1.277 227 D CA -0.875 53.213 54.000 0.147 0.000 0.950 227 D CB -0.037 40.837 40.800 0.124 0.000 1.438 227 D HN -0.088 nan 8.370 nan 0.000 0.526 228 H N -0.692 118.421 119.070 0.072 0.000 2.353 228 H HA -0.040 4.684 4.556 0.281 0.000 0.300 228 H C 1.418 176.786 175.328 0.066 0.000 1.090 228 H CA 1.305 57.393 56.048 0.066 0.000 1.327 228 H CB 0.395 30.189 29.762 0.053 0.000 1.383 228 H HN 0.268 nan 8.280 nan 0.000 0.508 229 I N 0.860 121.537 120.570 0.178 0.000 2.480 229 I HA -0.186 4.152 4.170 0.280 0.000 0.251 229 I C 1.931 178.088 176.117 0.066 0.000 1.124 229 I CA 1.141 62.518 61.300 0.128 0.000 1.444 229 I CB -0.537 37.545 38.000 0.136 0.000 1.098 229 I HN 0.179 nan 8.210 nan 0.000 0.428 230 D N 0.415 120.853 120.400 0.063 0.000 2.123 230 D HA -0.300 4.508 4.640 0.280 0.000 0.196 230 D C 2.087 178.397 176.300 0.017 0.000 0.992 230 D CA 1.469 55.493 54.000 0.040 0.000 0.833 230 D CB 0.096 40.929 40.800 0.055 0.000 0.954 230 D HN 0.197 nan 8.370 nan 0.000 0.455 231 Q N -0.125 119.685 119.800 0.018 0.000 2.014 231 Q HA -0.151 4.357 4.340 0.280 0.000 0.207 231 Q C 2.118 178.060 176.000 -0.096 0.000 0.993 231 Q CA 1.435 57.227 55.803 -0.019 0.000 0.850 231 Q CB -0.818 27.889 28.738 -0.051 0.000 0.916 231 Q HN 0.416 nan 8.270 nan 0.000 0.417 232 L N 0.421 121.591 121.223 -0.088 0.000 2.046 232 L HA -0.176 4.332 4.340 0.280 0.000 0.208 232 L C 1.957 178.769 176.870 -0.097 0.000 1.077 232 L CA 1.872 56.650 54.840 -0.103 0.000 0.747 232 L CB -0.354 41.690 42.059 -0.024 0.000 0.896 232 L HN 0.166 nan 8.230 nan 0.000 0.432 233 K N -0.753 119.616 120.400 -0.052 0.000 2.032 233 K HA -0.184 4.304 4.320 0.280 0.000 0.209 233 K C 2.049 178.619 176.600 -0.051 0.000 1.048 233 K CA 1.699 57.961 56.287 -0.043 0.000 0.927 233 K CB -0.395 32.094 32.500 -0.018 0.000 0.712 233 K HN 0.352 nan 8.250 nan 0.000 0.441 234 L N 0.768 121.959 121.223 -0.053 0.000 2.056 234 L HA -0.161 4.347 4.340 0.280 0.000 0.207 234 L C 2.421 179.228 176.870 -0.106 0.000 1.078 234 L CA 0.987 55.824 54.840 -0.004 0.000 0.749 234 L CB -0.462 41.643 42.059 0.076 0.000 0.901 234 L HN 0.179 nan 8.230 nan 0.000 0.433 235 I N 0.027 120.326 120.570 -0.451 0.000 2.127 235 I HA -0.341 3.998 4.170 0.280 0.000 0.241 235 I C 2.449 178.449 176.117 -0.194 0.000 1.075 235 I CA 1.548 62.407 61.300 -0.736 0.000 1.334 235 I CB -0.259 37.390 38.000 -0.585 0.000 1.040 235 I HN 0.225 nan 8.210 nan 0.000 0.405 236 L N -0.039 121.117 121.223 -0.112 0.000 2.131 236 L HA -0.173 4.335 4.340 0.280 0.000 0.210 236 L C 2.680 179.560 176.870 0.017 0.000 1.092 236 L CA 1.137 55.961 54.840 -0.027 0.000 0.759 236 L CB -0.605 41.431 42.059 -0.039 0.000 0.903 236 L HN 0.177 nan 8.230 nan 0.000 0.435 237 R N -0.235 120.274 120.500 0.014 0.000 2.105 237 R HA -0.191 4.317 4.340 0.280 0.000 0.239 237 R C 2.189 178.526 176.300 0.062 0.000 1.135 237 R CA 1.329 57.448 56.100 0.032 0.000 0.967 237 R CB -0.311 30.002 30.300 0.021 0.000 0.861 237 R HN 0.220 nan 8.270 nan 0.000 0.442 238 L N 0.157 121.451 121.223 0.120 0.000 2.049 238 L HA -0.071 4.437 4.340 0.280 0.000 0.203 238 L C 1.928 178.923 176.870 0.208 0.000 1.074 238 L CA 1.383 56.304 54.840 0.134 0.000 0.749 238 L CB -0.039 42.157 42.059 0.227 0.000 0.907 238 L HN 0.044 nan 8.230 nan 0.000 0.439 239 V N -2.284 117.781 119.914 0.251 0.000 3.650 239 V HA 0.562 4.850 4.120 0.280 0.000 0.271 239 V C 0.954 177.154 176.094 0.177 0.000 1.281 239 V CA 0.084 62.564 62.300 0.299 0.000 1.120 239 V CB -1.254 30.793 31.823 0.373 0.000 0.856 239 V HN 0.664 nan 8.190 nan 0.000 0.443 240 G N 1.204 110.075 108.800 0.117 0.000 2.758 240 G HA2 -0.080 4.048 3.960 0.280 0.000 0.686 240 G HA3 -0.080 4.048 3.960 0.280 0.000 0.686 240 G C -0.210 174.717 174.900 0.046 0.000 1.389 240 G CA -0.318 44.825 45.100 0.071 0.000 0.845 240 G HN 1.316 nan 8.290 nan 0.000 0.572 241 T N 0.331 114.900 114.554 0.025 0.000 2.926 241 T HA 0.515 5.033 4.350 0.280 0.000 0.307 241 T C -1.958 172.755 174.700 0.023 0.000 1.059 241 T CA -0.489 61.619 62.100 0.012 0.000 1.122 241 T CB 0.940 69.809 68.868 0.001 0.000 0.972 241 T HN 0.561 nan 8.240 nan 0.000 0.545 242 P HA 0.256 nan 4.420 nan 0.000 0.264 242 P C 0.671 177.989 177.300 0.030 0.000 1.183 242 P CA 0.062 63.180 63.100 0.030 0.000 0.763 242 P CB 0.102 31.829 31.700 0.044 0.000 0.807 243 G N 1.630 110.448 108.800 0.030 0.000 2.616 243 G HA2 0.344 4.472 3.960 0.280 0.000 0.268 243 G HA3 0.344 4.472 3.960 0.280 0.000 0.268 243 G C 1.128 176.044 174.900 0.027 0.000 1.213 243 G CA -0.027 45.089 45.100 0.026 0.000 0.926 243 G HN 0.480 nan 8.290 nan 0.000 0.523 244 A N -0.926 121.908 122.820 0.023 0.000 1.940 244 A HA -0.077 4.412 4.320 0.280 0.000 0.219 244 A C 2.052 179.651 177.584 0.025 0.000 1.176 244 A CA 2.107 54.158 52.037 0.023 0.000 0.631 244 A CB -0.511 18.500 19.000 0.018 0.000 0.814 244 A HN 0.775 nan 8.150 nan 0.000 0.446 245 E N -0.407 119.808 120.200 0.024 0.000 2.106 245 E HA -0.157 4.361 4.350 0.280 0.000 0.192 245 E C 1.971 178.589 176.600 0.031 0.000 0.984 245 E CA 1.013 57.428 56.400 0.024 0.000 0.806 245 E CB -0.166 29.546 29.700 0.020 0.000 0.750 245 E HN 0.639 nan 8.360 nan 0.000 0.458 246 L N 0.602 121.845 121.223 0.033 0.000 2.005 246 L HA -0.174 4.334 4.340 0.280 0.000 0.207 246 L C 2.462 179.372 176.870 0.067 0.000 1.072 246 L CA 0.969 55.836 54.840 0.044 0.000 0.744 246 L CB -0.186 41.894 42.059 0.034 0.000 0.895 246 L HN 0.248 nan 8.230 nan 0.000 0.433 247 L N -0.035 121.224 121.223 0.061 0.000 2.081 247 L HA -0.319 4.189 4.340 0.280 0.000 0.212 247 L C 2.591 179.494 176.870 0.055 0.000 1.080 247 L CA 1.493 56.373 54.840 0.066 0.000 0.754 247 L CB -0.595 41.493 42.059 0.048 0.000 0.893 247 L HN 0.295 nan 8.230 nan 0.000 0.433 248 K N 0.417 120.842 120.400 0.042 0.000 2.189 248 K HA -0.228 4.260 4.320 0.280 0.000 0.207 248 K C 1.684 178.307 176.600 0.037 0.000 1.046 248 K CA 1.564 57.871 56.287 0.033 0.000 0.928 248 K CB 0.066 32.583 32.500 0.028 0.000 0.720 248 K HN 0.304 nan 8.250 nan 0.000 0.458 249 K N -0.185 120.249 120.400 0.056 0.000 2.374 249 K HA 0.156 4.644 4.320 0.280 0.000 0.196 249 K C -0.113 176.534 176.600 0.078 0.000 1.023 249 K CA -0.031 56.294 56.287 0.063 0.000 1.103 249 K CB 0.576 33.121 32.500 0.076 0.000 0.848 249 K HN 0.097 nan 8.250 nan 0.000 0.528 250 I N 1.613 122.229 120.570 0.077 0.000 2.291 250 I HA -0.012 4.326 4.170 0.280 0.000 0.292 250 I C 1.402 177.500 176.117 -0.033 0.000 1.064 250 I CA -0.150 61.176 61.300 0.044 0.000 1.269 250 I CB 1.461 39.511 38.000 0.083 0.000 1.418 250 I HN 0.016 nan 8.210 nan 0.000 0.485 251 S N 3.884 119.535 115.700 -0.082 0.000 2.461 251 S HA -0.070 4.569 4.470 0.280 0.000 0.228 251 S C 1.149 175.691 174.600 -0.097 0.000 1.005 251 S CA 0.347 58.499 58.200 -0.080 0.000 0.942 251 S CB 0.128 63.273 63.200 -0.091 0.000 0.776 251 S HN 0.647 nan 8.310 nan 0.000 0.514 252 S N 1.853 117.463 115.700 -0.149 0.000 2.448 252 S HA 0.160 4.798 4.470 0.280 0.000 0.279 252 S C 1.168 175.711 174.600 -0.096 0.000 1.195 252 S CA -0.411 57.702 58.200 -0.147 0.000 1.051 252 S CB 0.855 63.915 63.200 -0.233 0.000 0.948 252 S HN 0.566 nan 8.310 nan 0.000 0.493 253 E N 4.856 125.017 120.200 -0.066 0.000 2.118 253 E HA -0.178 4.340 4.350 0.280 0.000 0.195 253 E C 1.607 178.190 176.600 -0.028 0.000 0.992 253 E CA 2.081 58.458 56.400 -0.038 0.000 0.804 253 E CB -0.666 29.017 29.700 -0.029 0.000 0.741 253 E HN 0.789 nan 8.360 nan 0.000 0.458 254 S N 1.077 116.751 115.700 -0.044 0.000 2.355 254 S HA 0.028 4.666 4.470 0.280 0.000 0.222 254 S C 2.394 176.992 174.600 -0.004 0.000 1.031 254 S CA 1.211 59.395 58.200 -0.028 0.000 0.993 254 S CB -0.573 62.593 63.200 -0.058 0.000 0.859 254 S HN 0.437 nan 8.310 nan 0.000 0.453 255 A N 2.321 125.107 122.820 -0.057 0.000 1.883 255 A HA -0.104 4.384 4.320 0.280 0.000 0.217 255 A C 2.358 179.984 177.584 0.071 0.000 1.186 255 A CA 1.732 53.752 52.037 -0.028 0.000 0.624 255 A CB -0.825 18.052 19.000 -0.205 0.000 0.822 255 A HN 0.542 nan 8.150 nan 0.000 0.444 256 R N -0.295 120.221 120.500 0.026 0.000 2.080 256 R HA -0.129 4.379 4.340 0.280 0.000 0.236 256 R C 2.100 178.437 176.300 0.062 0.000 1.137 256 R CA 1.825 57.953 56.100 0.046 0.000 0.943 256 R CB -0.300 30.012 30.300 0.019 0.000 0.846 256 R HN 0.646 nan 8.270 nan 0.000 0.431 257 N N -0.649 118.087 118.700 0.060 0.000 2.244 257 N HA -0.204 4.704 4.740 0.280 0.000 0.183 257 N C 1.610 177.181 175.510 0.102 0.000 1.016 257 N CA 1.065 54.152 53.050 0.063 0.000 0.866 257 N CB -0.151 38.364 38.487 0.048 0.000 0.980 257 N HN 0.318 nan 8.380 nan 0.000 0.430 258 Y N 1.856 122.154 120.300 -0.003 0.000 2.128 258 Y HA -0.185 4.532 4.550 0.280 0.000 0.284 258 Y C 2.273 178.183 175.900 0.017 0.000 1.154 258 Y CA 1.423 59.527 58.100 0.006 0.000 1.149 258 Y CB -0.121 38.342 38.460 0.005 0.000 0.976 258 Y HN -0.053 nan 8.280 nan 0.000 0.505 259 I N 0.006 120.604 120.570 0.047 0.000 2.286 259 I HA -0.299 4.039 4.170 0.280 0.000 0.245 259 I C 2.200 178.290 176.117 -0.046 0.000 1.104 259 I CA 1.437 62.721 61.300 -0.028 0.000 1.397 259 I CB -0.367 37.681 38.000 0.081 0.000 1.072 259 I HN 0.294 nan 8.210 nan 0.000 0.417 260 Q N -0.274 119.521 119.800 -0.009 0.000 2.369 260 Q HA -0.075 4.433 4.340 0.280 0.000 0.206 260 Q C 2.189 178.175 176.000 -0.024 0.000 0.963 260 Q CA 1.012 56.811 55.803 -0.008 0.000 0.894 260 Q CB 0.131 28.874 28.738 0.009 0.000 0.965 260 Q HN 0.367 nan 8.270 nan 0.000 0.475 261 S N 0.116 115.791 115.700 -0.042 0.000 2.470 261 S HA 0.108 4.746 4.470 0.280 0.000 0.222 261 S C 0.598 175.159 174.600 -0.065 0.000 1.024 261 S CA -0.159 58.015 58.200 -0.043 0.000 0.931 261 S CB 0.208 63.389 63.200 -0.032 0.000 0.791 261 S HN 0.237 nan 8.310 nan 0.000 0.513 262 L N 2.767 123.925 121.223 -0.108 0.000 2.559 262 L HA 0.002 4.510 4.340 0.280 0.000 0.282 262 L C 0.561 177.393 176.870 -0.064 0.000 1.232 262 L CA 0.031 54.805 54.840 -0.110 0.000 0.885 262 L CB -0.104 41.859 42.059 -0.160 0.000 1.131 262 L HN 0.055 nan 8.230 nan 0.000 0.498 263 T N 3.065 117.589 114.554 -0.050 0.000 2.891 263 T HA -0.120 4.398 4.350 0.280 0.000 0.296 263 T C 0.551 175.236 174.700 -0.026 0.000 1.025 263 T CA 0.225 62.306 62.100 -0.031 0.000 1.149 263 T CB 0.129 68.983 68.868 -0.025 0.000 1.007 263 T HN 0.514 nan 8.240 nan 0.000 0.528 264 Q N 4.256 124.046 119.800 -0.017 0.000 2.962 264 Q HA 0.073 4.582 4.340 0.280 0.000 0.251 264 Q C 0.072 176.071 176.000 -0.001 0.000 1.380 264 Q CA -0.443 55.355 55.803 -0.009 0.000 0.926 264 Q CB -0.108 28.628 28.738 -0.004 0.000 1.704 264 Q HN 0.530 nan 8.270 nan 0.000 0.563 265 M N 3.958 123.556 119.600 -0.002 0.000 2.286 265 M HA 0.028 4.676 4.480 0.280 0.000 0.365 265 M C -2.046 174.266 176.300 0.020 0.000 1.443 265 M CA -0.936 54.368 55.300 0.007 0.000 0.951 265 M CB -0.428 32.176 32.600 0.006 0.000 1.961 265 M HN 0.277 nan 8.290 nan 0.000 0.468 266 P HA 0.117 nan 4.420 nan 0.000 0.275 266 P C -0.380 176.953 177.300 0.056 0.000 1.228 266 P CA -0.312 62.808 63.100 0.034 0.000 0.786 266 P CB 0.733 32.449 31.700 0.028 0.000 0.927 267 K N 3.515 123.957 120.400 0.070 0.000 2.416 267 K HA 0.143 4.631 4.320 0.280 0.000 0.283 267 K C 0.299 176.975 176.600 0.125 0.000 1.037 267 K CA -0.005 56.350 56.287 0.112 0.000 0.995 267 K CB 0.055 32.616 32.500 0.103 0.000 0.938 267 K HN 0.515 nan 8.250 nan 0.000 0.475 268 M N 3.270 122.972 119.600 0.170 0.000 2.242 268 M HA 0.056 4.704 4.480 0.280 0.000 0.344 268 M C 0.324 176.779 176.300 0.257 0.000 1.140 268 M CA -0.106 55.285 55.300 0.152 0.000 1.160 268 M CB 0.453 33.095 32.600 0.071 0.000 1.491 268 M HN 0.412 nan 8.290 nan 0.000 0.459 269 N N 3.130 121.934 118.700 0.173 0.000 2.405 269 N HA 0.094 5.002 4.740 0.280 0.000 0.260 269 N C 0.247 175.928 175.510 0.286 0.000 1.152 269 N CA 0.250 53.418 53.050 0.196 0.000 0.948 269 N CB 0.489 39.035 38.487 0.099 0.000 1.111 269 N HN 0.606 nan 8.380 nan 0.000 0.485 270 F N 1.111 121.097 119.950 0.059 0.000 2.216 270 F HA -0.185 4.508 4.527 0.277 0.000 0.300 270 F C 2.375 178.260 175.800 0.141 0.000 1.085 270 F CA 0.413 58.496 58.000 0.138 0.000 1.326 270 F CB 0.142 39.274 39.000 0.219 0.000 1.027 270 F HN 0.541 nan 8.300 nan 0.000 0.497 271 A N 0.387 123.369 122.820 0.268 0.000 1.978 271 A HA -0.213 4.275 4.320 0.280 0.000 0.220 271 A C 1.733 179.370 177.584 0.088 0.000 1.170 271 A CA 1.819 53.949 52.037 0.155 0.000 0.636 271 A CB -0.592 18.466 19.000 0.097 0.000 0.810 271 A HN 0.313 nan 8.150 nan 0.000 0.448 272 N N -0.607 118.128 118.700 0.058 0.000 2.467 272 N HA 0.035 4.943 4.740 0.280 0.000 0.184 272 N C 1.216 176.673 175.510 -0.088 0.000 1.106 272 N CA 0.958 54.005 53.050 -0.006 0.000 0.892 272 N CB 0.371 38.856 38.487 -0.002 0.000 0.969 272 N HN 0.332 nan 8.380 nan 0.000 0.454 273 V N -0.885 118.934 119.914 -0.157 0.000 2.788 273 V HA 0.167 4.455 4.120 0.280 0.000 0.241 273 V C 0.219 175.971 176.094 -0.570 0.000 1.083 273 V CA 0.603 62.635 62.300 -0.448 0.000 1.103 273 V CB -0.042 31.338 31.823 -0.739 0.000 0.800 273 V HN 0.011 nan 8.190 nan 0.000 0.476 274 F N 0.496 120.391 119.950 -0.092 0.000 2.578 274 F HA 0.384 5.082 4.527 0.285 0.000 0.314 274 F C 1.485 177.253 175.800 -0.053 0.000 1.225 274 F CA -0.428 57.519 58.000 -0.088 0.000 1.215 274 F CB -0.012 38.932 39.000 -0.093 0.000 1.448 274 F HN -0.048 nan 8.300 nan 0.000 0.548 275 I N 1.042 121.632 120.570 0.033 0.000 2.091 275 I HA -0.298 4.040 4.170 0.280 0.000 0.240 275 I C 2.516 178.657 176.117 0.039 0.000 1.046 275 I CA 1.945 63.259 61.300 0.023 0.000 1.306 275 I CB -1.397 36.595 38.000 -0.013 0.000 1.018 275 I HN 0.449 nan 8.210 nan 0.000 0.404 276 G N 0.029 108.852 108.800 0.039 0.000 2.776 276 G HA2 0.211 4.339 3.960 0.280 0.000 0.209 276 G HA3 0.211 4.339 3.960 0.280 0.000 0.209 276 G C 0.697 175.620 174.900 0.039 0.000 1.145 276 G CA 0.507 45.627 45.100 0.032 0.000 0.791 276 G HN 0.539 nan 8.290 nan 0.000 0.530 277 A N 0.290 123.141 122.820 0.052 0.000 2.316 277 A HA 0.479 4.967 4.320 0.280 0.000 0.284 277 A C 0.469 178.063 177.584 0.016 0.000 1.115 277 A CA -0.688 51.368 52.037 0.033 0.000 0.812 277 A CB 0.368 19.382 19.000 0.024 0.000 1.064 277 A HN 0.163 nan 8.150 nan 0.000 0.489 278 N N 2.030 120.739 118.700 0.015 0.000 2.223 278 N HA -0.033 4.875 4.740 0.280 0.000 0.271 278 N C -1.649 173.845 175.510 -0.027 0.000 1.315 278 N CA -1.033 52.031 53.050 0.023 0.000 0.835 278 N CB 0.740 39.291 38.487 0.106 0.000 1.066 278 N HN 0.233 nan 8.380 nan 0.000 0.486 279 P HA -0.126 nan 4.420 nan 0.000 0.218 279 P C 1.503 178.787 177.300 -0.026 0.000 1.148 279 P CA 1.088 64.185 63.100 -0.005 0.000 0.822 279 P CB 0.259 31.966 31.700 0.012 0.000 0.784 280 L N -1.215 120.002 121.223 -0.010 0.000 2.093 280 L HA -0.108 4.400 4.340 0.280 0.000 0.208 280 L C 2.529 179.260 176.870 -0.232 0.000 1.085 280 L CA 1.362 56.216 54.840 0.023 0.000 0.755 280 L CB -1.119 41.030 42.059 0.150 0.000 0.904 280 L HN -0.053 nan 8.230 nan 0.000 0.435 281 A N -0.133 122.362 122.820 -0.542 0.000 1.902 281 A HA -0.151 4.337 4.320 0.280 0.000 0.217 281 A C 2.327 179.597 177.584 -0.524 0.000 1.181 281 A CA 1.808 53.271 52.037 -0.958 0.000 0.623 281 A CB -0.818 17.665 19.000 -0.861 0.000 0.818 281 A HN 0.181 nan 8.150 nan 0.000 0.443 282 V N 0.537 120.279 119.914 -0.287 0.000 2.295 282 V HA -0.293 3.995 4.120 0.280 0.000 0.246 282 V C 2.345 178.371 176.094 -0.114 0.000 1.049 282 V CA 2.541 64.761 62.300 -0.133 0.000 1.024 282 V CB -0.961 30.872 31.823 0.017 0.000 0.648 282 V HN 0.729 nan 8.190 nan 0.000 0.447 283 D N -0.182 120.160 120.400 -0.098 0.000 2.116 283 D HA -0.217 4.591 4.640 0.280 0.000 0.193 283 D C 1.961 178.178 176.300 -0.139 0.000 0.998 283 D CA 1.522 55.489 54.000 -0.055 0.000 0.836 283 D CB -0.166 40.681 40.800 0.079 0.000 0.951 283 D HN 0.276 nan 8.370 nan 0.000 0.449 284 L N 0.157 121.181 121.223 -0.332 0.000 2.046 284 L HA -0.046 4.463 4.340 0.280 0.000 0.208 284 L C 2.160 178.851 176.870 -0.298 0.000 1.077 284 L CA 1.466 55.992 54.840 -0.524 0.000 0.747 284 L CB -0.619 40.973 42.059 -0.778 0.000 0.896 284 L HN 0.214 nan 8.230 nan 0.000 0.432 285 L N -0.650 120.409 121.223 -0.273 0.000 2.079 285 L HA -0.234 4.274 4.340 0.280 0.000 0.210 285 L C 2.539 179.369 176.870 -0.066 0.000 1.081 285 L CA 1.478 56.227 54.840 -0.152 0.000 0.752 285 L CB -0.588 41.355 42.059 -0.194 0.000 0.896 285 L HN 0.388 nan 8.230 nan 0.000 0.433 286 E N -0.003 120.050 120.200 -0.245 0.000 2.150 286 E HA -0.219 4.299 4.350 0.280 0.000 0.193 286 E C 2.014 178.445 176.600 -0.281 0.000 0.985 286 E CA 0.974 57.033 56.400 -0.568 0.000 0.814 286 E CB 0.039 29.403 29.700 -0.560 0.000 0.752 286 E HN 0.475 nan 8.360 nan 0.000 0.466 287 K N -0.246 120.055 120.400 -0.164 0.000 2.365 287 K HA 0.075 4.563 4.320 0.280 0.000 0.197 287 K C 1.900 178.479 176.600 -0.035 0.000 1.042 287 K CA 0.544 56.783 56.287 -0.079 0.000 0.987 287 K CB 0.208 32.681 32.500 -0.046 0.000 0.779 287 K HN 0.080 nan 8.250 nan 0.000 0.484 288 M N -0.000 119.570 119.600 -0.050 0.000 2.447 288 M HA 0.056 4.704 4.480 0.280 0.000 0.266 288 M C 0.723 177.035 176.300 0.020 0.000 1.120 288 M CA 0.803 56.097 55.300 -0.010 0.000 1.166 288 M CB 0.392 32.959 32.600 -0.055 0.000 1.349 288 M HN -0.040 nan 8.290 nan 0.000 0.463 289 L N 1.638 122.856 121.223 -0.008 0.000 2.934 289 L HA 0.236 4.744 4.340 0.280 0.000 0.233 289 L C -0.744 176.291 176.870 0.276 0.000 1.358 289 L CA -0.594 54.233 54.840 -0.021 0.000 1.233 289 L CB -0.418 41.681 42.059 0.066 0.000 1.594 289 L HN -0.047 nan 8.230 nan 0.000 0.439 290 V N 0.472 120.572 119.914 0.310 0.000 2.427 290 V HA 0.096 4.384 4.120 0.280 0.000 0.286 290 V C 1.104 177.385 176.094 0.312 0.000 1.034 290 V CA -0.543 61.905 62.300 0.246 0.000 0.893 290 V CB 2.393 34.281 31.823 0.108 0.000 0.982 290 V HN 0.309 nan 8.190 nan 0.000 0.452 291 L N 2.535 123.880 121.223 0.204 0.000 2.012 291 L HA -0.043 4.465 4.340 0.280 0.000 0.210 291 L C 1.306 178.134 176.870 -0.069 0.000 1.073 291 L CA 1.728 56.580 54.840 0.021 0.000 0.748 291 L CB -0.409 41.646 42.059 -0.006 0.000 0.891 291 L HN 0.809 nan 8.230 nan 0.000 0.431 292 D N -1.418 118.969 120.400 -0.021 0.000 2.346 292 D HA -0.007 4.801 4.640 0.280 0.000 0.260 292 D C 1.380 177.663 176.300 -0.030 0.000 1.252 292 D CA 0.708 54.679 54.000 -0.049 0.000 0.895 292 D CB 1.101 41.893 40.800 -0.013 0.000 1.097 292 D HN 0.296 nan 8.370 nan 0.000 0.489 293 S N 2.721 118.373 115.700 -0.080 0.000 2.447 293 S HA -0.153 4.485 4.470 0.280 0.000 0.233 293 S C 1.132 175.729 174.600 -0.006 0.000 1.006 293 S CA 0.509 58.685 58.200 -0.040 0.000 0.957 293 S CB 0.068 63.215 63.200 -0.089 0.000 0.773 293 S HN 0.426 nan 8.310 nan 0.000 0.507 294 D N 1.672 122.066 120.400 -0.011 0.000 2.263 294 D HA -0.006 4.802 4.640 0.280 0.000 0.208 294 D C 1.434 177.745 176.300 0.018 0.000 0.971 294 D CA 0.888 54.893 54.000 0.008 0.000 0.867 294 D CB -0.040 40.766 40.800 0.009 0.000 0.929 294 D HN 0.354 nan 8.370 nan 0.000 0.492 295 K N 0.167 120.579 120.400 0.020 0.000 2.353 295 K HA 0.157 4.645 4.320 0.280 0.000 0.195 295 K C 0.591 177.212 176.600 0.036 0.000 1.031 295 K CA -0.216 56.087 56.287 0.026 0.000 1.079 295 K CB 0.499 33.012 32.500 0.021 0.000 0.857 295 K HN -0.014 nan 8.250 nan 0.000 0.535 296 R N 0.915 121.445 120.500 0.050 0.000 2.543 296 R HA 0.176 4.684 4.340 0.280 0.000 0.277 296 R C 0.329 176.663 176.300 0.058 0.000 1.074 296 R CA -0.147 55.993 56.100 0.068 0.000 1.076 296 R CB 0.356 30.717 30.300 0.103 0.000 0.993 296 R HN 0.083 nan 8.270 nan 0.000 0.459 297 I N 2.230 122.833 120.570 0.055 0.000 2.752 297 I HA -0.065 4.273 4.170 0.280 0.000 0.287 297 I C 0.621 176.782 176.117 0.072 0.000 1.188 297 I CA 0.493 61.829 61.300 0.060 0.000 1.427 297 I CB 0.697 38.731 38.000 0.056 0.000 1.365 297 I HN 0.765 nan 8.210 nan 0.000 0.585 298 T N 3.722 118.321 114.554 0.075 0.000 2.847 298 T HA 0.443 4.962 4.350 0.280 0.000 0.279 298 T C 1.061 175.819 174.700 0.097 0.000 0.984 298 T CA -0.170 61.984 62.100 0.090 0.000 0.988 298 T CB 1.537 70.453 68.868 0.081 0.000 1.040 298 T HN 0.706 nan 8.240 nan 0.000 0.528 299 A N 0.865 123.760 122.820 0.124 0.000 1.902 299 A HA 0.204 4.693 4.320 0.280 0.000 0.217 299 A C 2.653 180.252 177.584 0.026 0.000 1.181 299 A CA 1.813 53.883 52.037 0.055 0.000 0.623 299 A CB -1.583 17.431 19.000 0.023 0.000 0.818 299 A HN 1.238 nan 8.150 nan 0.000 0.443 300 A N -0.678 122.175 122.820 0.055 0.000 1.877 300 A HA -0.218 4.270 4.320 0.280 0.000 0.216 300 A C 2.126 179.746 177.584 0.060 0.000 1.186 300 A CA 1.731 53.801 52.037 0.055 0.000 0.620 300 A CB -0.626 18.417 19.000 0.072 0.000 0.822 300 A HN 0.645 nan 8.150 nan 0.000 0.443 301 Q N -0.616 119.227 119.800 0.072 0.000 2.096 301 Q HA -0.118 4.390 4.340 0.280 0.000 0.204 301 Q C 2.394 178.461 176.000 0.112 0.000 0.982 301 Q CA 1.538 57.392 55.803 0.085 0.000 0.850 301 Q CB -0.419 28.371 28.738 0.086 0.000 0.901 301 Q HN 0.686 nan 8.270 nan 0.000 0.422 302 A N 0.731 123.620 122.820 0.116 0.000 1.972 302 A HA -0.146 4.342 4.320 0.280 0.000 0.219 302 A C 2.038 179.772 177.584 0.250 0.000 1.169 302 A CA 1.002 53.156 52.037 0.194 0.000 0.635 302 A CB -0.625 18.462 19.000 0.146 0.000 0.810 302 A HN 0.303 nan 8.150 nan 0.000 0.446 303 L N -1.052 120.196 121.223 0.041 0.000 2.131 303 L HA -0.177 4.331 4.340 0.280 0.000 0.210 303 L C 2.639 179.340 176.870 -0.280 0.000 1.092 303 L CA 1.047 55.839 54.840 -0.080 0.000 0.759 303 L CB -0.314 41.695 42.059 -0.083 0.000 0.903 303 L HN 0.434 nan 8.230 nan 0.000 0.435 304 A N -2.373 120.311 122.820 -0.227 0.000 2.307 304 A HA -0.022 4.466 4.320 0.280 0.000 0.218 304 A C 0.792 178.402 177.584 0.043 0.000 1.228 304 A CA -0.196 51.680 52.037 -0.269 0.000 0.857 304 A CB -0.633 18.342 19.000 -0.042 0.000 0.897 304 A HN 0.299 nan 8.150 nan 0.000 0.495 305 H N 0.023 119.161 119.070 0.113 0.000 2.732 305 H HA 0.342 5.064 4.556 0.276 0.000 0.351 305 H C 1.360 176.759 175.328 0.119 0.000 1.090 305 H CA 0.465 56.589 56.048 0.127 0.000 1.431 305 H CB 1.326 31.183 29.762 0.158 0.000 1.447 305 H HN 0.158 nan 8.280 nan 0.000 0.582 306 A N 5.134 127.828 122.820 -0.210 0.000 2.024 306 A HA -0.249 4.239 4.320 0.280 0.000 0.220 306 A C 1.930 179.569 177.584 0.093 0.000 1.164 306 A CA 1.131 53.145 52.037 -0.039 0.000 0.643 306 A CB -0.883 18.046 19.000 -0.119 0.000 0.806 306 A HN 0.851 nan 8.150 nan 0.000 0.451 307 Y N -0.313 120.008 120.300 0.035 0.000 2.228 307 Y HA -0.227 4.511 4.550 0.314 0.000 0.285 307 Y C 1.030 176.779 175.900 -0.251 0.000 1.178 307 Y CA 1.396 59.368 58.100 -0.214 0.000 1.202 307 Y CB -0.445 37.684 38.460 -0.551 0.000 0.974 307 Y HN 0.362 nan 8.280 nan 0.000 0.527 308 F N -1.411 118.655 119.950 0.193 0.000 2.647 308 F HA 0.373 5.052 4.527 0.254 0.000 0.300 308 F C 1.938 177.797 175.800 0.098 0.000 1.106 308 F CA 0.086 58.167 58.000 0.135 0.000 1.313 308 F CB -0.381 38.790 39.000 0.286 0.000 1.007 308 F HN 0.016 nan 8.300 nan 0.000 0.536 309 A N 0.149 123.069 122.820 0.166 0.000 1.958 309 A HA -0.255 4.233 4.320 0.280 0.000 0.221 309 A C 2.202 179.781 177.584 -0.009 0.000 1.178 309 A CA 1.676 53.773 52.037 0.100 0.000 0.642 309 A CB -0.341 18.681 19.000 0.036 0.000 0.816 309 A HN 0.282 nan 8.150 nan 0.000 0.453 310 Q N -2.048 117.664 119.800 -0.147 0.000 2.369 310 Q HA -0.053 4.455 4.340 0.280 0.000 0.206 310 Q C 0.989 176.618 176.000 -0.619 0.000 0.963 310 Q CA 1.273 56.823 55.803 -0.421 0.000 0.894 310 Q CB -0.324 28.043 28.738 -0.618 0.000 0.965 310 Q HN 0.936 nan 8.270 nan 0.000 0.475 311 Y N -2.183 118.019 120.300 -0.164 0.000 2.512 311 Y HA 0.107 4.747 4.550 0.151 0.000 0.268 311 Y C 0.679 176.277 175.900 -0.503 0.000 1.102 311 Y CA -0.625 57.211 58.100 -0.440 0.000 1.261 311 Y CB 0.308 38.317 38.460 -0.752 0.000 1.250 311 Y HN 0.064 nan 8.280 nan 0.000 0.506 312 H N 2.013 120.989 119.070 -0.157 0.000 2.975 312 H HA 0.131 4.852 4.556 0.275 0.000 0.303 312 H C -0.979 174.409 175.328 0.101 0.000 1.023 312 H CA -0.072 56.044 56.048 0.114 0.000 1.473 312 H CB 0.238 30.137 29.762 0.228 0.000 1.498 312 H HN 0.047 nan 8.280 nan 0.000 0.549 313 D N 7.056 127.414 120.400 -0.071 0.000 2.421 313 D HA 0.168 4.977 4.640 0.280 0.000 0.254 313 D C -2.043 174.143 176.300 -0.190 0.000 1.238 313 D CA -2.201 51.689 54.000 -0.183 0.000 0.919 313 D CB 1.757 42.549 40.800 -0.013 0.000 1.152 313 D HN 0.363 nan 8.370 nan 0.000 0.552 314 P HA -0.053 nan 4.420 nan 0.000 0.225 314 P C 0.237 177.545 177.300 0.013 0.000 1.148 314 P CA 0.742 63.792 63.100 -0.083 0.000 0.779 314 P CB 0.593 32.259 31.700 -0.056 0.000 0.780 315 D N -0.899 119.496 120.400 -0.009 0.000 2.349 315 D HA 0.002 4.810 4.640 0.280 0.000 0.214 315 D C 0.333 176.652 176.300 0.031 0.000 1.063 315 D CA 0.506 54.516 54.000 0.017 0.000 0.847 315 D CB 0.117 40.918 40.800 0.003 0.000 0.933 315 D HN 0.136 nan 8.370 nan 0.000 0.513 316 D N 0.768 121.196 120.400 0.047 0.000 2.891 316 D HA 0.091 4.899 4.640 0.280 0.000 0.332 316 D C -0.644 175.718 176.300 0.104 0.000 1.369 316 D CA -0.118 53.918 54.000 0.061 0.000 0.827 316 D CB 0.063 40.897 40.800 0.057 0.000 1.141 316 D HN -0.080 nan 8.370 nan 0.000 0.464 317 E N 1.070 121.343 120.200 0.120 0.000 3.374 317 E HA 0.267 4.785 4.350 0.280 0.000 0.223 317 E C -2.418 174.284 176.600 0.170 0.000 1.210 317 E CA -1.654 54.839 56.400 0.154 0.000 0.987 317 E CB 1.432 31.235 29.700 0.172 0.000 1.322 317 E HN 0.161 nan 8.360 nan 0.000 0.404 318 P HA 0.009 nan 4.420 nan 0.000 0.272 318 P C -0.271 177.225 177.300 0.328 0.000 1.223 318 P CA -0.428 62.804 63.100 0.220 0.000 0.784 318 P CB 0.780 32.587 31.700 0.179 0.000 0.923 319 V N -1.336 118.719 119.914 0.234 0.000 2.966 319 V HA 0.871 5.159 4.120 0.280 0.000 0.317 319 V C -0.028 176.110 176.094 0.073 0.000 1.070 319 V CA -1.354 61.029 62.300 0.138 0.000 1.008 319 V CB 1.036 32.893 31.823 0.056 0.000 1.070 319 V HN 0.640 nan 8.190 nan 0.000 0.457 320 A N 1.081 123.718 122.820 -0.305 0.000 2.302 320 A HA 0.537 5.026 4.320 0.280 0.000 0.285 320 A C 0.007 177.563 177.584 -0.047 0.000 1.105 320 A CA -0.485 51.321 52.037 -0.385 0.000 0.816 320 A CB -0.082 18.431 19.000 -0.811 0.000 1.067 320 A HN 0.968 nan 8.150 nan 0.000 0.489 321 D N 1.257 121.674 120.400 0.028 0.000 2.390 321 D HA 0.261 5.069 4.640 0.280 0.000 0.236 321 D C -2.261 174.203 176.300 0.273 0.000 1.189 321 D CA -0.385 53.691 54.000 0.127 0.000 0.887 321 D CB -0.129 40.737 40.800 0.109 0.000 1.198 321 D HN 0.216 nan 8.370 nan 0.000 0.444 322 P HA -0.006 nan 4.420 nan 0.000 0.265 322 P C -0.822 176.606 177.300 0.213 0.000 1.193 322 P CA 0.179 63.384 63.100 0.175 0.000 0.765 322 P CB 0.132 31.896 31.700 0.108 0.000 0.823 323 Y N 3.029 123.278 120.300 -0.086 0.000 2.334 323 Y HA 0.288 5.007 4.550 0.282 0.000 0.336 323 Y C -0.246 175.576 175.900 -0.131 0.000 0.960 323 Y CA -1.496 56.404 58.100 -0.335 0.000 1.164 323 Y CB 0.698 38.854 38.460 -0.505 0.000 1.155 323 Y HN 0.252 nan 8.280 nan 0.000 0.478 324 D N 5.648 125.789 120.400 -0.430 0.000 2.374 324 D HA 0.063 4.871 4.640 0.280 0.000 0.240 324 D C -0.218 175.802 176.300 -0.467 0.000 1.229 324 D CA 0.023 53.838 54.000 -0.308 0.000 0.895 324 D CB 0.602 41.337 40.800 -0.108 0.000 1.046 324 D HN 0.798 nan 8.370 nan 0.000 0.498 325 Q N 1.592 121.143 119.800 -0.415 0.000 2.206 325 Q HA 0.120 4.628 4.340 0.280 0.000 0.265 325 Q C 0.936 176.734 176.000 -0.336 0.000 0.866 325 Q CA -0.392 55.170 55.803 -0.402 0.000 1.073 325 Q CB 0.145 28.618 28.738 -0.441 0.000 1.165 325 Q HN 0.312 nan 8.270 nan 0.000 0.465 326 S N 0.736 116.360 115.700 -0.126 0.000 2.442 326 S HA -0.216 4.423 4.470 0.280 0.000 0.236 326 S C 1.665 176.263 174.600 -0.005 0.000 1.007 326 S CA 0.879 59.040 58.200 -0.064 0.000 0.965 326 S CB -0.902 62.297 63.200 -0.002 0.000 0.773 326 S HN 0.665 nan 8.310 nan 0.000 0.504 327 F N 2.340 122.365 119.950 0.124 0.000 2.250 327 F HA 0.049 4.743 4.527 0.279 0.000 0.301 327 F C 1.995 177.978 175.800 0.305 0.000 1.077 327 F CA 1.110 59.288 58.000 0.297 0.000 1.348 327 F CB -0.714 38.616 39.000 0.550 0.000 1.040 327 F HN 0.050 nan 8.300 nan 0.000 0.509 328 E N 1.080 120.853 120.200 -0.711 0.000 2.204 328 E HA -0.165 4.353 4.350 0.280 0.000 0.195 328 E C 2.355 178.884 176.600 -0.118 0.000 0.990 328 E CA 1.449 57.546 56.400 -0.505 0.000 0.821 328 E CB -0.467 28.909 29.700 -0.539 0.000 0.750 328 E HN 0.663 nan 8.360 nan 0.000 0.477 329 S N -0.209 115.457 115.700 -0.057 0.000 2.558 329 S HA 0.094 4.732 4.470 0.280 0.000 0.217 329 S C 1.049 175.695 174.600 0.077 0.000 0.975 329 S CA -0.223 57.979 58.200 0.002 0.000 0.912 329 S CB 0.229 63.416 63.200 -0.020 0.000 0.776 329 S HN -0.090 nan 8.310 nan 0.000 0.526 330 R N 2.057 122.662 120.500 0.175 0.000 2.349 330 R HA 0.414 4.922 4.340 0.280 0.000 0.299 330 R C -1.393 175.081 176.300 0.290 0.000 1.027 330 R CA -0.156 56.056 56.100 0.187 0.000 0.958 330 R CB 0.569 30.960 30.300 0.152 0.000 1.047 330 R HN 0.173 nan 8.270 nan 0.000 0.468 331 D N 4.711 125.198 120.400 0.146 0.000 2.473 331 D HA 0.252 5.060 4.640 0.280 0.000 0.226 331 D C -0.429 175.901 176.300 0.049 0.000 1.089 331 D CA -0.082 54.019 54.000 0.168 0.000 0.883 331 D CB 0.781 41.640 40.800 0.097 0.000 1.029 331 D HN 0.240 nan 8.370 nan 0.000 0.517 332 L N 0.909 122.153 121.223 0.035 0.000 2.301 332 L HA 0.461 4.970 4.340 0.280 0.000 0.264 332 L C -0.102 176.699 176.870 -0.115 0.000 1.016 332 L CA -1.318 53.340 54.840 -0.304 0.000 0.821 332 L CB 1.180 42.611 42.059 -1.047 0.000 1.346 332 L HN -0.044 nan 8.230 nan 0.000 0.429 333 L N 0.953 122.080 121.223 -0.160 0.000 2.473 333 L HA 0.124 4.632 4.340 0.280 0.000 0.268 333 L C 1.324 178.216 176.870 0.037 0.000 1.215 333 L CA 0.554 55.371 54.840 -0.038 0.000 0.823 333 L CB 0.205 42.220 42.059 -0.073 0.000 1.099 333 L HN 0.522 nan 8.230 nan 0.000 0.483 334 I N 0.735 121.376 120.570 0.118 0.000 2.264 334 I HA -0.283 4.055 4.170 0.280 0.000 0.248 334 I C 1.425 177.585 176.117 0.071 0.000 1.111 334 I CA 1.279 62.687 61.300 0.179 0.000 1.382 334 I CB -0.084 37.993 38.000 0.128 0.000 1.060 334 I HN 0.672 nan 8.210 nan 0.000 0.418 335 D N 0.320 120.707 120.400 -0.021 0.000 2.277 335 D HA -0.110 4.698 4.640 0.280 0.000 0.208 335 D C 1.976 178.213 176.300 -0.106 0.000 0.962 335 D CA 0.832 54.781 54.000 -0.085 0.000 0.865 335 D CB -0.030 40.722 40.800 -0.079 0.000 0.939 335 D HN 0.486 nan 8.370 nan 0.000 0.510 336 E N 0.198 120.314 120.200 -0.140 0.000 2.028 336 E HA -0.142 4.376 4.350 0.280 0.000 0.191 336 E C 2.082 178.544 176.600 -0.230 0.000 0.988 336 E CA 0.741 56.998 56.400 -0.239 0.000 0.799 336 E CB -0.211 29.265 29.700 -0.374 0.000 0.755 336 E HN 0.363 nan 8.360 nan 0.000 0.447 337 W N 1.878 123.107 121.300 -0.118 0.000 2.342 337 W HA -0.181 4.648 4.660 0.281 0.000 0.297 337 W C 2.493 178.970 176.519 -0.070 0.000 1.213 337 W CA 0.814 58.078 57.345 -0.135 0.000 1.251 337 W CB -0.016 29.441 29.460 -0.005 0.000 1.136 337 W HN 0.044 nan 8.180 nan 0.000 0.526 338 K N 0.262 120.698 120.400 0.060 0.000 2.057 338 K HA -0.218 4.270 4.320 0.280 0.000 0.207 338 K C 2.311 178.921 176.600 0.016 0.000 1.049 338 K CA 1.786 57.910 56.287 -0.272 0.000 0.931 338 K CB -0.537 31.558 32.500 -0.675 0.000 0.714 338 K HN 0.026 nan 8.250 nan 0.000 0.440 339 S N 0.305 115.993 115.700 -0.020 0.000 2.383 339 S HA -0.088 4.550 4.470 0.280 0.000 0.227 339 S C 1.924 176.570 174.600 0.076 0.000 1.026 339 S CA 0.682 58.889 58.200 0.012 0.000 0.981 339 S CB -0.175 62.996 63.200 -0.049 0.000 0.818 339 S HN 0.278 nan 8.310 nan 0.000 0.472 340 L N 1.704 122.943 121.223 0.027 0.000 2.083 340 L HA -0.016 4.492 4.340 0.280 0.000 0.209 340 L C 2.649 179.689 176.870 0.283 0.000 1.083 340 L CA 1.944 56.803 54.840 0.033 0.000 0.752 340 L CB -1.749 40.124 42.059 -0.311 0.000 0.899 340 L HN 0.346 nan 8.230 nan 0.000 0.433 341 T N -2.173 112.620 114.554 0.399 0.000 2.857 341 T HA -0.214 4.304 4.350 0.280 0.000 0.266 341 T C 1.760 176.666 174.700 0.344 0.000 1.048 341 T CA 1.121 63.550 62.100 0.547 0.000 1.139 341 T CB -0.392 68.927 68.868 0.753 0.000 0.874 341 T HN 0.242 nan 8.240 nan 0.000 0.455 342 Y N 2.387 122.697 120.300 0.016 0.000 2.224 342 Y HA -0.156 4.562 4.550 0.280 0.000 0.289 342 Y C 1.942 177.727 175.900 -0.192 0.000 1.146 342 Y CA 1.193 59.018 58.100 -0.459 0.000 1.182 342 Y CB -0.382 37.661 38.460 -0.694 0.000 0.983 342 Y HN 0.134 nan 8.280 nan 0.000 0.524 343 D N -0.086 120.295 120.400 -0.031 0.000 2.144 343 D HA -0.158 4.650 4.640 0.280 0.000 0.199 343 D C 1.981 178.264 176.300 -0.027 0.000 0.984 343 D CA 1.368 55.340 54.000 -0.047 0.000 0.834 343 D CB -0.133 40.697 40.800 0.051 0.000 0.955 343 D HN 0.440 nan 8.370 nan 0.000 0.465 344 E N 0.410 120.645 120.200 0.059 0.000 2.150 344 E HA -0.073 4.445 4.350 0.280 0.000 0.193 344 E C 2.423 179.057 176.600 0.057 0.000 0.985 344 E CA 0.205 56.656 56.400 0.084 0.000 0.814 344 E CB -0.135 29.633 29.700 0.114 0.000 0.752 344 E HN 0.175 nan 8.360 nan 0.000 0.466 345 V N 1.279 121.180 119.914 -0.021 0.000 2.295 345 V HA -0.244 4.044 4.120 0.280 0.000 0.246 345 V C 2.364 178.435 176.094 -0.038 0.000 1.049 345 V CA 1.343 63.620 62.300 -0.038 0.000 1.024 345 V CB -0.405 31.363 31.823 -0.092 0.000 0.648 345 V HN 0.127 nan 8.190 nan 0.000 0.447 346 I N 1.177 121.632 120.570 -0.192 0.000 2.226 346 I HA -0.207 4.131 4.170 0.280 0.000 0.245 346 I C 2.528 178.637 176.117 -0.014 0.000 1.100 346 I CA 2.036 63.247 61.300 -0.149 0.000 1.374 346 I CB -0.464 37.364 38.000 -0.286 0.000 1.057 346 I HN 0.440 nan 8.210 nan 0.000 0.413 347 S N -0.334 115.375 115.700 0.016 0.000 2.561 347 S HA -0.035 4.603 4.470 0.280 0.000 0.225 347 S C 0.903 175.559 174.600 0.093 0.000 0.977 347 S CA -0.364 57.864 58.200 0.047 0.000 0.926 347 S CB -0.914 62.315 63.200 0.047 0.000 0.769 347 S HN 0.219 nan 8.310 nan 0.000 0.533 348 F N 2.975 122.926 119.950 0.001 0.000 2.608 348 F HA 0.334 5.029 4.527 0.279 0.000 0.380 348 F C -0.308 175.505 175.800 0.023 0.000 1.083 348 F CA -0.273 57.739 58.000 0.020 0.000 1.266 348 F CB 0.539 39.558 39.000 0.032 0.000 1.076 348 F HN -0.079 nan 8.300 nan 0.000 0.574 349 V N 8.420 127.877 119.914 -0.762 0.000 2.376 349 V HA 0.309 4.597 4.120 0.280 0.000 0.287 349 V C -2.027 173.463 176.094 -1.005 0.000 1.015 349 V CA -1.757 60.174 62.300 -0.616 0.000 0.834 349 V CB 1.262 32.904 31.823 -0.301 0.000 1.001 349 V HN 0.664 nan 8.190 nan 0.000 0.428 350 P HA 0.236 nan 4.420 nan 0.000 0.269 350 P C -2.356 174.817 177.300 -0.211 0.000 1.215 350 P CA -0.892 61.991 63.100 -0.362 0.000 0.780 350 P CB -0.223 31.477 31.700 0.001 0.000 0.898 351 P HA 0.134 nan 4.420 nan 0.000 0.271 351 P C -2.100 175.183 177.300 -0.027 0.000 1.233 351 P CA -0.814 62.260 63.100 -0.042 0.000 0.789 351 P CB -0.979 30.733 31.700 0.020 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 352 P CB 0.000 31.691 31.700 -0.014 0.000 0.726