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 3l2g_1_G DATA FIRST_RESID 24 DATA SEQUENCE KFKAADNFPD LSKHNNVMAS QLTKELYEKY WDKVTPNGVT FDKCIQTGVD DATA SEQUENCE NPGNKFYGKK TGCVFGDEYS YECYKEFFDK CIEEIHHFKP SDKHPAPDLD DATA SEQUENCE HNKLVGGVFE DKYVKSCRIR CGRSVKGVCL PPAMSRAERR LVEKVVSDAL DATA SEQUENCE GGLKGDLAGK YYPLTTMNEK DQEQLIEDHF LFEKPTGALL TTSGCARDWP DATA SEQUENCE DGRGIWHNNE KNFLVWINEE DHIRVISMQK GGDLKAVFSR FARGLLEVER DATA SEQUENCE LMKECGHGLM HNDRLGYICT CPTNMGTVVR ASVHLRLAFL EKHPRFDEML DATA SEQUENCE GKLRLGKRGT GGESSLATDS TYDISNWARL GKSERELVQV LVDGVNLLIA DATA SEQUENCE CDKKLEAGQS IDDMIPK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.424 176.600 -0.293 0.000 0.988 24 K CA 0.000 56.164 56.287 -0.205 0.000 0.838 24 K CB 0.000 32.296 32.500 -0.340 0.000 1.064 25 F N 3.045 123.066 119.950 0.117 0.000 2.480 25 F HA 0.545 5.072 4.527 -0.000 0.000 0.329 25 F C 0.616 176.508 175.800 0.153 0.000 1.091 25 F CA -0.787 57.285 58.000 0.121 0.000 0.972 25 F CB 1.884 40.978 39.000 0.158 0.000 1.150 25 F HN -0.145 nan 8.300 nan 0.000 0.467 26 K N 0.769 121.319 120.400 0.251 0.000 2.761 26 K HA 0.654 4.974 4.320 -0.000 0.000 0.286 26 K C 0.968 177.390 176.600 -0.297 0.000 1.019 26 K CA -0.131 56.206 56.287 0.083 0.000 1.070 26 K CB 0.273 32.774 32.500 0.002 0.000 1.387 26 K HN 0.629 nan 8.250 nan 0.000 0.509 27 A N 0.542 122.995 122.820 -0.612 0.000 1.855 27 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 27 A C 2.172 179.471 177.584 -0.474 0.000 1.195 27 A CA 1.599 52.876 52.037 -1.268 0.000 0.610 27 A CB -1.119 17.188 19.000 -1.155 0.000 0.837 27 A HN 0.664 nan 8.150 nan 0.000 0.444 28 A N 0.056 122.718 122.820 -0.263 0.000 2.131 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 28 A C 1.538 179.084 177.584 -0.064 0.000 1.158 28 A CA 1.833 53.788 52.037 -0.136 0.000 0.665 28 A CB -0.554 18.357 19.000 -0.148 0.000 0.795 28 A HN 0.487 nan 8.150 nan 0.000 0.460 29 D N -0.574 119.773 120.400 -0.089 0.000 2.183 29 D HA -0.086 4.553 4.640 -0.000 0.000 0.203 29 D C 1.402 177.626 176.300 -0.127 0.000 0.969 29 D CA 1.107 55.074 54.000 -0.055 0.000 0.842 29 D CB -0.223 40.612 40.800 0.058 0.000 0.957 29 D HN 0.455 nan 8.370 nan 0.000 0.484 30 N N -0.610 118.011 118.700 -0.132 0.000 2.280 30 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 30 N C -0.307 175.134 175.510 -0.115 0.000 1.109 30 N CA -0.309 52.700 53.050 -0.068 0.000 0.855 30 N CB -0.038 38.513 38.487 0.108 0.000 0.974 30 N HN -0.079 nan 8.380 nan 0.000 0.482 31 F N 3.468 123.218 119.950 -0.334 0.000 2.612 31 F HA 0.126 4.653 4.527 -0.000 0.000 0.389 31 F C -1.694 173.862 175.800 -0.406 0.000 1.055 31 F CA -2.145 55.517 58.000 -0.563 0.000 1.232 31 F CB 0.137 38.908 39.000 -0.381 0.000 1.044 31 F HN 0.110 nan 8.300 nan 0.000 0.560 32 P HA 0.051 nan 4.420 nan 0.000 0.275 32 P C -1.098 175.714 177.300 -0.814 0.000 1.228 32 P CA -0.319 62.304 63.100 -0.795 0.000 0.786 32 P CB 0.793 32.064 31.700 -0.714 0.000 0.927 33 D N 2.472 122.621 120.400 -0.418 0.000 2.365 33 D HA 0.147 4.787 4.640 -0.000 0.000 0.237 33 D C 0.256 176.437 176.300 -0.199 0.000 1.190 33 D CA -0.145 53.705 54.000 -0.249 0.000 0.867 33 D CB -0.020 40.715 40.800 -0.108 0.000 1.050 33 D HN 0.242 nan 8.370 nan 0.000 0.491 34 L N 2.757 123.843 121.223 -0.229 0.000 3.017 34 L HA 0.120 4.460 4.340 -0.000 0.000 0.255 34 L C 1.865 178.810 176.870 0.126 0.000 1.247 34 L CA -0.236 54.503 54.840 -0.167 0.000 1.038 34 L CB 0.169 41.985 42.059 -0.405 0.000 1.380 34 L HN 0.187 nan 8.230 nan 0.000 0.548 35 S N 0.599 116.354 115.700 0.091 0.000 2.402 35 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 35 S C 1.805 176.450 174.600 0.076 0.000 1.030 35 S CA 1.500 59.741 58.200 0.068 0.000 1.003 35 S CB -0.112 63.109 63.200 0.035 0.000 0.813 35 S HN 0.553 nan 8.310 nan 0.000 0.477 36 K N 0.165 120.621 120.400 0.093 0.000 2.314 36 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 36 K C 0.070 176.637 176.600 -0.055 0.000 1.045 36 K CA 0.312 56.579 56.287 -0.034 0.000 0.988 36 K CB -0.078 32.329 32.500 -0.155 0.000 0.783 36 K HN 0.404 nan 8.250 nan 0.000 0.484 37 H N 1.269 120.322 119.070 -0.028 0.000 2.679 37 H HA 0.153 4.709 4.556 -0.000 0.000 0.369 37 H C -0.591 174.733 175.328 -0.005 0.000 1.178 37 H CA 0.185 56.221 56.048 -0.021 0.000 1.419 37 H CB 0.548 30.291 29.762 -0.032 0.000 1.458 37 H HN 0.056 nan 8.280 nan 0.000 0.605 38 N N 1.370 120.139 118.700 0.114 0.000 2.685 38 N HA 0.141 4.881 4.740 -0.000 0.000 0.252 38 N C -1.905 173.657 175.510 0.086 0.000 1.261 38 N CA -0.605 52.493 53.050 0.081 0.000 0.768 38 N CB 0.155 38.668 38.487 0.042 0.000 1.304 38 N HN 0.768 nan 8.380 nan 0.000 0.536 39 N N -0.234 118.524 118.700 0.097 0.000 2.710 39 N HA 0.193 4.933 4.740 -0.000 0.000 0.257 39 N C 0.441 176.001 175.510 0.084 0.000 1.327 39 N CA -0.880 52.225 53.050 0.092 0.000 0.861 39 N CB 0.839 39.384 38.487 0.096 0.000 1.532 39 N HN -0.126 nan 8.380 nan 0.000 0.499 40 V N 0.061 120.025 119.914 0.083 0.000 2.236 40 V HA -0.370 3.750 4.120 -0.000 0.000 0.255 40 V C 2.474 178.605 176.094 0.062 0.000 1.068 40 V CA 2.632 64.973 62.300 0.068 0.000 1.044 40 V CB -0.722 31.135 31.823 0.056 0.000 0.653 40 V HN 0.868 nan 8.190 nan 0.000 0.448 41 M N 0.440 120.089 119.600 0.082 0.000 2.073 41 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 41 M C 2.125 178.510 176.300 0.140 0.000 1.070 41 M CA 2.919 58.312 55.300 0.155 0.000 1.103 41 M CB -1.013 31.687 32.600 0.167 0.000 1.321 41 M HN 0.379 nan 8.290 nan 0.000 0.405 42 A N -1.138 121.724 122.820 0.069 0.000 2.121 42 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 42 A C 2.214 179.839 177.584 0.068 0.000 1.154 42 A CA 1.809 53.865 52.037 0.030 0.000 0.679 42 A CB -0.684 18.321 19.000 0.007 0.000 0.795 42 A HN 0.640 nan 8.150 nan 0.000 0.458 43 S N -0.934 114.813 115.700 0.079 0.000 2.470 43 S HA -0.032 4.437 4.470 -0.000 0.000 0.225 43 S C 1.912 176.565 174.600 0.089 0.000 1.006 43 S CA 0.851 59.096 58.200 0.076 0.000 0.934 43 S CB -0.004 63.236 63.200 0.065 0.000 0.778 43 S HN 0.606 nan 8.310 nan 0.000 0.517 44 Q N -0.125 119.741 119.800 0.111 0.000 2.402 44 Q HA 0.302 4.642 4.340 -0.000 0.000 0.231 44 Q C 0.274 176.416 176.000 0.237 0.000 0.888 44 Q CA -0.054 55.819 55.803 0.118 0.000 0.938 44 Q CB -0.335 28.404 28.738 0.001 0.000 1.086 44 Q HN 0.372 nan 8.270 nan 0.000 0.543 45 L N 2.825 124.248 121.223 0.333 0.000 2.410 45 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 45 L C 0.005 177.055 176.870 0.300 0.000 1.152 45 L CA 0.464 55.552 54.840 0.413 0.000 0.855 45 L CB 0.802 43.062 42.059 0.335 0.000 1.129 45 L HN 0.140 nan 8.230 nan 0.000 0.463 46 T N 0.657 115.382 114.554 0.285 0.000 2.930 46 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 46 T C 0.964 175.714 174.700 0.082 0.000 1.052 46 T CA -0.731 61.471 62.100 0.170 0.000 1.017 46 T CB 1.318 70.239 68.868 0.088 0.000 1.137 46 T HN 0.657 nan 8.240 nan 0.000 0.511 47 K N 0.439 120.687 120.400 -0.253 0.000 2.034 47 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 47 K C 2.133 178.602 176.600 -0.218 0.000 1.051 47 K CA 2.139 58.080 56.287 -0.576 0.000 0.931 47 K CB -0.260 31.855 32.500 -0.643 0.000 0.715 47 K HN 0.835 nan 8.250 nan 0.000 0.446 48 E N 1.165 121.281 120.200 -0.139 0.000 2.035 48 E HA -0.259 4.091 4.350 -0.000 0.000 0.204 48 E C 2.087 178.617 176.600 -0.115 0.000 1.025 48 E CA 1.664 57.997 56.400 -0.111 0.000 0.835 48 E CB -0.182 29.475 29.700 -0.072 0.000 0.764 48 E HN 0.238 nan 8.360 nan 0.000 0.457 49 L N -0.100 121.096 121.223 -0.046 0.000 2.043 49 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 49 L C 2.692 179.433 176.870 -0.215 0.000 1.075 49 L CA 1.732 56.522 54.840 -0.084 0.000 0.752 49 L CB -0.657 41.519 42.059 0.195 0.000 0.891 49 L HN 0.326 nan 8.230 nan 0.000 0.432 50 Y N 0.772 120.970 120.300 -0.170 0.000 2.097 50 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 50 Y C 2.687 178.437 175.900 -0.250 0.000 1.152 50 Y CA 1.982 59.964 58.100 -0.197 0.000 1.136 50 Y CB -0.207 38.308 38.460 0.091 0.000 0.975 50 Y HN 0.183 nan 8.280 nan 0.000 0.498 51 E N 0.159 120.239 120.200 -0.199 0.000 2.267 51 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 51 E C 2.049 178.539 176.600 -0.182 0.000 0.998 51 E CA 1.255 57.507 56.400 -0.247 0.000 0.830 51 E CB -0.089 29.498 29.700 -0.188 0.000 0.751 51 E HN 0.509 nan 8.360 nan 0.000 0.491 52 K N -0.892 119.313 120.400 -0.324 0.000 2.128 52 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 52 K C 1.193 177.540 176.600 -0.421 0.000 1.050 52 K CA 0.818 56.848 56.287 -0.429 0.000 0.966 52 K CB 0.103 32.185 32.500 -0.698 0.000 0.759 52 K HN 0.162 nan 8.250 nan 0.000 0.454 53 Y N -0.653 119.413 120.300 -0.390 0.000 2.442 53 Y HA 0.013 4.562 4.550 -0.000 0.000 0.250 53 Y C 1.724 177.395 175.900 -0.381 0.000 1.113 53 Y CA -0.660 57.193 58.100 -0.412 0.000 1.273 53 Y CB 0.289 38.281 38.460 -0.781 0.000 1.138 53 Y HN 0.283 nan 8.280 nan 0.000 0.522 54 W N 2.212 123.150 121.300 -0.604 0.000 2.374 54 W HA -0.138 4.522 4.660 -0.000 0.000 0.288 54 W C -0.069 176.348 176.519 -0.169 0.000 1.218 54 W CA 1.594 58.628 57.345 -0.519 0.000 1.245 54 W CB -0.605 28.270 29.460 -0.975 0.000 1.126 54 W HN 0.275 nan 8.180 nan 0.000 0.545 55 D N 0.085 120.079 120.400 -0.676 0.000 2.501 55 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 55 D C -0.198 175.974 176.300 -0.215 0.000 1.198 55 D CA -0.165 53.442 54.000 -0.655 0.000 0.830 55 D CB -0.416 39.898 40.800 -0.811 0.000 1.014 55 D HN 0.072 nan 8.370 nan 0.000 0.496 56 K N 0.963 121.349 120.400 -0.022 0.000 2.213 56 K HA 0.466 4.786 4.320 -0.000 0.000 0.270 56 K C -1.173 175.547 176.600 0.199 0.000 1.002 56 K CA -0.593 55.763 56.287 0.115 0.000 0.868 56 K CB 1.361 34.012 32.500 0.251 0.000 1.093 56 K HN -0.166 nan 8.250 nan 0.000 0.454 57 V N 2.647 122.620 119.914 0.099 0.000 2.769 57 V HA 0.335 4.455 4.120 -0.000 0.000 0.312 57 V C 0.322 176.446 176.094 0.049 0.000 1.061 57 V CA -0.952 61.412 62.300 0.108 0.000 0.931 57 V CB 1.754 33.600 31.823 0.038 0.000 1.010 57 V HN 0.990 nan 8.190 nan 0.000 0.433 58 T N 0.990 115.585 114.554 0.067 0.000 2.847 58 T HA 0.338 4.688 4.350 -0.000 0.000 0.279 58 T C -1.690 172.949 174.700 -0.101 0.000 0.984 58 T CA -1.596 60.494 62.100 -0.016 0.000 0.988 58 T CB 1.371 70.292 68.868 0.089 0.000 1.040 58 T HN 0.451 nan 8.240 nan 0.000 0.528 59 P HA -0.081 nan 4.420 nan 0.000 0.217 59 P C 1.197 178.402 177.300 -0.158 0.000 1.148 59 P CA 1.019 63.933 63.100 -0.311 0.000 0.828 59 P CB -0.011 31.285 31.700 -0.673 0.000 0.783 60 N N -1.922 116.725 118.700 -0.088 0.000 2.446 60 N HA 0.022 4.762 4.740 -0.000 0.000 0.179 60 N C 1.456 176.986 175.510 0.034 0.000 1.054 60 N CA 1.436 54.495 53.050 0.016 0.000 0.905 60 N CB 0.043 38.592 38.487 0.102 0.000 0.973 60 N HN 0.222 nan 8.380 nan 0.000 0.448 61 G N -0.286 108.533 108.800 0.032 0.000 2.192 61 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.193 61 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.193 61 G C -0.038 174.910 174.900 0.080 0.000 0.999 61 G CA -0.156 44.970 45.100 0.044 0.000 0.659 61 G HN 0.142 nan 8.290 nan 0.000 0.503 62 V N 2.785 122.771 119.914 0.120 0.000 2.599 62 V HA 0.476 4.596 4.120 -0.000 0.000 0.300 62 V C 1.299 177.524 176.094 0.218 0.000 1.034 62 V CA 1.029 63.431 62.300 0.170 0.000 1.115 62 V CB 0.966 32.925 31.823 0.226 0.000 0.934 62 V HN 0.783 nan 8.190 nan 0.000 0.485 63 T N 1.803 116.463 114.554 0.176 0.000 2.948 63 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 63 T C 0.666 175.413 174.700 0.078 0.000 1.019 63 T CA -0.459 61.745 62.100 0.174 0.000 1.013 63 T CB 1.122 70.044 68.868 0.091 0.000 1.117 63 T HN 0.305 nan 8.240 nan 0.000 0.533 64 F N 0.985 120.796 119.950 -0.231 0.000 2.102 64 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 64 F C 2.091 177.720 175.800 -0.284 0.000 1.105 64 F CA 1.811 59.436 58.000 -0.625 0.000 1.239 64 F CB -0.509 38.176 39.000 -0.526 0.000 0.991 64 F HN 0.638 nan 8.300 nan 0.000 0.474 65 D N 0.454 120.868 120.400 0.023 0.000 2.133 65 D HA -0.227 4.413 4.640 -0.000 0.000 0.192 65 D C 2.273 178.524 176.300 -0.082 0.000 1.001 65 D CA 1.236 55.245 54.000 0.015 0.000 0.844 65 D CB -0.297 40.577 40.800 0.123 0.000 0.944 65 D HN 0.116 nan 8.370 nan 0.000 0.447 66 K N 0.704 121.079 120.400 -0.043 0.000 2.074 66 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 66 K C 2.258 178.824 176.600 -0.058 0.000 1.048 66 K CA 0.619 56.896 56.287 -0.017 0.000 0.926 66 K CB -0.863 31.664 32.500 0.044 0.000 0.713 66 K HN 0.228 nan 8.250 nan 0.000 0.444 67 C N 0.481 119.698 119.300 -0.140 0.000 2.440 67 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 67 C C 2.506 177.373 174.990 -0.206 0.000 1.295 67 C CA 0.650 59.592 59.018 -0.127 0.000 1.738 67 C CB -0.771 26.904 27.740 -0.109 0.000 1.987 67 C HN 0.601 nan 8.230 nan 0.000 0.492 68 I N -0.962 119.391 120.570 -0.362 0.000 3.603 68 I HA 0.039 4.209 4.170 -0.000 0.000 0.297 68 I C 2.303 178.321 176.117 -0.165 0.000 1.269 68 I CA 0.788 61.903 61.300 -0.308 0.000 1.361 68 I CB -0.679 37.029 38.000 -0.486 0.000 1.063 68 I HN 0.117 nan 8.210 nan 0.000 0.448 69 Q N 1.814 121.540 119.800 -0.123 0.000 2.112 69 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 69 Q C 2.316 178.289 176.000 -0.045 0.000 0.987 69 Q CA 2.937 58.696 55.803 -0.072 0.000 0.858 69 Q CB -0.822 27.892 28.738 -0.041 0.000 0.905 69 Q HN 0.558 nan 8.270 nan 0.000 0.420 70 T N -1.921 112.614 114.554 -0.032 0.000 3.025 70 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 70 T C 1.229 175.932 174.700 0.006 0.000 1.126 70 T CA 1.323 63.418 62.100 -0.009 0.000 1.105 70 T CB -0.342 68.523 68.868 -0.004 0.000 0.884 70 T HN 0.476 nan 8.240 nan 0.000 0.522 71 G N -0.420 108.376 108.800 -0.007 0.000 2.784 71 G HA2 0.139 4.099 3.960 -0.000 0.000 0.208 71 G HA3 0.139 4.099 3.960 -0.000 0.000 0.208 71 G C 1.479 176.398 174.900 0.032 0.000 1.120 71 G CA 0.439 45.553 45.100 0.024 0.000 0.774 71 G HN 0.473 nan 8.290 nan 0.000 0.528 72 V N 1.548 121.431 119.914 -0.052 0.000 2.453 72 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 72 V C 1.967 178.142 176.094 0.135 0.000 1.048 72 V CA 1.757 64.013 62.300 -0.072 0.000 1.049 72 V CB -0.191 31.544 31.823 -0.146 0.000 0.672 72 V HN 0.192 nan 8.190 nan 0.000 0.457 73 D N 0.268 120.702 120.400 0.057 0.000 2.363 73 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 73 D C 0.605 176.932 176.300 0.044 0.000 1.020 73 D CA 0.548 54.574 54.000 0.043 0.000 0.892 73 D CB -0.162 40.644 40.800 0.011 0.000 0.900 73 D HN 0.447 nan 8.370 nan 0.000 0.531 74 N N 0.801 119.551 118.700 0.083 0.000 2.752 74 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 74 N C -2.036 173.506 175.510 0.053 0.000 1.562 74 N CA -0.879 52.198 53.050 0.045 0.000 0.788 74 N CB 2.526 41.039 38.487 0.044 0.000 1.192 74 N HN -0.045 nan 8.380 nan 0.000 0.503 75 P HA -0.114 nan 4.420 nan 0.000 0.214 75 P C 0.830 178.060 177.300 -0.117 0.000 1.163 75 P CA 1.379 64.246 63.100 -0.388 0.000 0.889 75 P CB 0.709 32.024 31.700 -0.642 0.000 0.790 76 G N -1.227 107.519 108.800 -0.089 0.000 3.176 76 G HA2 0.495 4.455 3.960 -0.000 0.000 0.272 76 G HA3 0.495 4.455 3.960 -0.000 0.000 0.272 76 G C -1.562 173.330 174.900 -0.014 0.000 1.349 76 G CA -0.369 44.706 45.100 -0.041 0.000 0.953 76 G HN 0.237 nan 8.290 nan 0.000 0.559 77 N N -1.062 117.632 118.700 -0.010 0.000 2.454 77 N HA 0.231 4.971 4.740 -0.000 0.000 0.291 77 N C 0.629 176.101 175.510 -0.063 0.000 1.079 77 N CA -0.590 52.468 53.050 0.013 0.000 0.893 77 N CB 2.140 40.673 38.487 0.077 0.000 1.512 77 N HN 0.374 nan 8.380 nan 0.000 0.497 78 K N 1.588 121.885 120.400 -0.170 0.000 2.152 78 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 78 K C 0.009 176.219 176.600 -0.651 0.000 1.048 78 K CA 1.429 57.411 56.287 -0.508 0.000 0.933 78 K CB -0.062 31.911 32.500 -0.878 0.000 0.721 78 K HN 0.436 nan 8.250 nan 0.000 0.447 79 F N -1.142 118.739 119.950 -0.116 0.000 2.635 79 F HA 0.269 4.796 4.527 -0.000 0.000 0.362 79 F C 0.513 176.236 175.800 -0.129 0.000 1.182 79 F CA -1.372 56.475 58.000 -0.255 0.000 1.119 79 F CB -0.211 38.612 39.000 -0.296 0.000 1.713 79 F HN -0.218 nan 8.300 nan 0.000 0.512 80 Y N 0.327 120.786 120.300 0.266 0.000 2.335 80 Y HA 0.478 5.028 4.550 -0.000 0.000 0.331 80 Y C 0.650 176.637 175.900 0.146 0.000 1.094 80 Y CA -0.147 58.044 58.100 0.152 0.000 1.253 80 Y CB 0.268 38.807 38.460 0.132 0.000 1.203 80 Y HN 0.705 nan 8.280 nan 0.000 0.508 81 G N 2.355 111.313 108.800 0.264 0.000 2.576 81 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 81 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 81 G C -1.614 173.392 174.900 0.177 0.000 1.242 81 G CA -1.201 44.032 45.100 0.222 0.000 0.819 81 G HN 0.629 nan 8.290 nan 0.000 0.655 82 K N 0.567 121.071 120.400 0.173 0.000 2.218 82 K HA 0.501 4.821 4.320 -0.000 0.000 0.276 82 K C -0.014 176.712 176.600 0.209 0.000 1.022 82 K CA -0.647 55.733 56.287 0.155 0.000 0.946 82 K CB 0.426 32.993 32.500 0.111 0.000 1.000 82 K HN 0.312 nan 8.250 nan 0.000 0.468 83 K N 1.763 122.249 120.400 0.143 0.000 2.156 83 K HA 0.194 4.514 4.320 -0.000 0.000 0.250 83 K C 0.858 177.512 176.600 0.091 0.000 0.955 83 K CA -0.501 55.854 56.287 0.113 0.000 0.855 83 K CB 1.673 34.225 32.500 0.087 0.000 1.101 83 K HN 0.634 nan 8.250 nan 0.000 0.434 84 T N -0.021 114.566 114.554 0.054 0.000 2.737 84 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 84 T C 0.995 175.726 174.700 0.051 0.000 1.038 84 T CA 1.500 63.622 62.100 0.037 0.000 1.144 84 T CB -0.289 68.576 68.868 -0.006 0.000 0.866 84 T HN 0.867 nan 8.240 nan 0.000 0.434 85 G N 1.131 109.957 108.800 0.044 0.000 2.149 85 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.235 85 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.235 85 G C 0.254 175.174 174.900 0.033 0.000 1.018 85 G CA -0.017 45.109 45.100 0.043 0.000 0.728 85 G HN 1.408 nan 8.290 nan 0.000 0.508 86 C N -2.546 116.773 119.300 0.033 0.000 3.249 86 C HA 0.824 5.284 4.460 -0.000 0.000 0.358 86 C C -0.007 174.997 174.990 0.023 0.000 1.187 86 C CA -0.266 58.772 59.018 0.032 0.000 1.170 86 C CB 1.260 29.057 27.740 0.095 0.000 1.478 86 C HN 1.939 nan 8.230 nan 0.000 0.508 87 V N -1.080 118.839 119.914 0.009 0.000 3.164 87 V HA 0.869 4.989 4.120 -0.000 0.000 0.313 87 V C -0.536 175.513 176.094 -0.075 0.000 1.188 87 V CA -1.002 61.255 62.300 -0.072 0.000 1.058 87 V CB 1.681 33.504 31.823 0.001 0.000 1.110 87 V HN 0.929 nan 8.190 nan 0.000 0.453 88 F N 0.269 120.264 119.950 0.075 0.000 2.385 88 F HA 0.697 5.224 4.527 -0.000 0.000 0.336 88 F C 1.523 177.378 175.800 0.092 0.000 1.100 88 F CA 0.332 58.374 58.000 0.070 0.000 1.116 88 F CB 1.919 40.878 39.000 -0.068 0.000 1.166 88 F HN 0.733 nan 8.300 nan 0.000 0.511 89 G N 0.297 109.301 108.800 0.340 0.000 2.662 89 G HA2 0.172 4.132 3.960 -0.000 0.000 0.212 89 G HA3 0.172 4.132 3.960 -0.000 0.000 0.212 89 G C -0.521 174.503 174.900 0.206 0.000 1.141 89 G CA 0.367 45.607 45.100 0.234 0.000 0.797 89 G HN 0.684 nan 8.290 nan 0.000 0.531 90 D N -2.350 118.179 120.400 0.214 0.000 2.809 90 D HA 0.005 4.645 4.640 -0.000 0.000 0.336 90 D C 0.536 176.846 176.300 0.016 0.000 1.367 90 D CA -0.647 53.437 54.000 0.140 0.000 0.815 90 D CB 0.344 41.282 40.800 0.229 0.000 1.381 90 D HN -0.063 nan 8.370 nan 0.000 0.471 91 E N -1.104 119.020 120.200 -0.128 0.000 2.219 91 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 91 E C 0.729 177.107 176.600 -0.371 0.000 0.998 91 E CA 1.308 57.498 56.400 -0.351 0.000 0.818 91 E CB -0.149 29.247 29.700 -0.508 0.000 0.741 91 E HN 0.465 nan 8.360 nan 0.000 0.477 92 Y N -0.556 119.738 120.300 -0.009 0.000 2.544 92 Y HA 0.066 4.616 4.550 -0.000 0.000 0.286 92 Y C 2.491 178.390 175.900 -0.001 0.000 1.141 92 Y CA 0.315 58.411 58.100 -0.007 0.000 1.299 92 Y CB 0.244 38.704 38.460 -0.001 0.000 1.030 92 Y HN -0.011 nan 8.280 nan 0.000 0.543 93 S N -0.067 115.750 115.700 0.194 0.000 2.353 93 S HA -0.275 4.195 4.470 -0.000 0.000 0.222 93 S C 1.812 176.627 174.600 0.358 0.000 1.035 93 S CA 1.741 60.146 58.200 0.341 0.000 1.025 93 S CB -0.710 62.853 63.200 0.606 0.000 0.902 93 S HN 0.639 nan 8.310 nan 0.000 0.440 94 Y N 2.460 122.830 120.300 0.117 0.000 2.128 94 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 94 Y C 2.362 178.387 175.900 0.207 0.000 1.154 94 Y CA 1.889 60.104 58.100 0.193 0.000 1.149 94 Y CB -0.327 38.029 38.460 -0.174 0.000 0.976 94 Y HN 0.178 nan 8.280 nan 0.000 0.505 95 E N -0.614 119.647 120.200 0.101 0.000 2.110 95 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 95 E C 2.465 178.987 176.600 -0.130 0.000 0.988 95 E CA 1.272 57.671 56.400 -0.001 0.000 0.804 95 E CB -0.891 28.870 29.700 0.102 0.000 0.745 95 E HN 0.562 nan 8.360 nan 0.000 0.458 96 C N -0.005 119.153 119.300 -0.236 0.000 2.432 96 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 96 C C 1.609 176.137 174.990 -0.771 0.000 1.249 96 C CA 0.646 59.340 59.018 -0.541 0.000 1.725 96 C CB -0.782 26.396 27.740 -0.936 0.000 2.028 96 C HN 0.392 nan 8.230 nan 0.000 0.477 97 Y N 0.127 120.274 120.300 -0.256 0.000 2.736 97 Y HA 0.249 4.799 4.550 -0.000 0.000 0.293 97 Y C 1.460 177.221 175.900 -0.231 0.000 1.062 97 Y CA -0.271 57.339 58.100 -0.818 0.000 1.247 97 Y CB -0.453 37.756 38.460 -0.418 0.000 1.200 97 Y HN 0.249 nan 8.280 nan 0.000 0.552 98 K N 1.718 122.042 120.400 -0.126 0.000 2.000 98 K HA -0.319 4.001 4.320 -0.000 0.000 0.218 98 K C 1.920 178.579 176.600 0.097 0.000 1.053 98 K CA 2.434 58.596 56.287 -0.209 0.000 0.946 98 K CB -0.090 32.273 32.500 -0.229 0.000 0.723 98 K HN 0.516 nan 8.250 nan 0.000 0.446 99 E N -0.740 119.625 120.200 0.274 0.000 2.147 99 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 99 E C 1.870 178.674 176.600 0.341 0.000 1.005 99 E CA 1.638 58.224 56.400 0.310 0.000 0.810 99 E CB -0.235 29.667 29.700 0.336 0.000 0.736 99 E HN 0.488 nan 8.360 nan 0.000 0.460 100 F N -0.108 120.030 119.950 0.313 0.000 2.128 100 F HA -0.113 4.414 4.527 -0.000 0.000 0.295 100 F C 1.715 177.572 175.800 0.094 0.000 1.100 100 F CA 1.190 59.309 58.000 0.197 0.000 1.260 100 F CB -0.417 38.722 39.000 0.231 0.000 1.009 100 F HN -0.026 nan 8.300 nan 0.000 0.476 101 F N 1.305 121.276 119.950 0.036 0.000 2.216 101 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 101 F C 2.226 178.055 175.800 0.048 0.000 1.085 101 F CA 1.442 59.414 58.000 -0.047 0.000 1.326 101 F CB -1.017 38.135 39.000 0.254 0.000 1.027 101 F HN 0.017 nan 8.300 nan 0.000 0.497 102 D N 0.105 120.668 120.400 0.271 0.000 2.218 102 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 102 D C 2.039 178.446 176.300 0.178 0.000 0.976 102 D CA 1.000 55.166 54.000 0.276 0.000 0.853 102 D CB -0.208 40.732 40.800 0.233 0.000 0.939 102 D HN 0.317 nan 8.370 nan 0.000 0.481 103 K N -0.137 120.302 120.400 0.064 0.000 2.167 103 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 103 K C 2.216 178.828 176.600 0.020 0.000 1.052 103 K CA 0.468 56.776 56.287 0.036 0.000 0.956 103 K CB 0.050 32.551 32.500 0.001 0.000 0.735 103 K HN 0.201 nan 8.250 nan 0.000 0.451 104 C N 1.256 120.528 119.300 -0.047 0.000 2.500 104 C HA 0.049 4.509 4.460 -0.000 0.000 0.279 104 C C 2.599 177.642 174.990 0.088 0.000 1.288 104 C CA -0.007 59.003 59.018 -0.014 0.000 1.710 104 C CB -0.714 26.982 27.740 -0.074 0.000 2.052 104 C HN 0.366 nan 8.230 nan 0.000 0.488 105 I N 1.452 122.138 120.570 0.195 0.000 2.145 105 I HA -0.325 3.845 4.170 -0.000 0.000 0.244 105 I C 2.667 178.973 176.117 0.315 0.000 1.075 105 I CA 2.181 63.680 61.300 0.331 0.000 1.332 105 I CB -0.730 37.536 38.000 0.442 0.000 1.033 105 I HN 0.496 nan 8.210 nan 0.000 0.410 106 E N 0.835 121.196 120.200 0.268 0.000 2.106 106 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 106 E C 2.147 178.896 176.600 0.248 0.000 0.984 106 E CA 1.199 57.759 56.400 0.267 0.000 0.806 106 E CB 0.029 29.849 29.700 0.199 0.000 0.750 106 E HN 0.467 nan 8.360 nan 0.000 0.458 107 E N -0.016 120.284 120.200 0.166 0.000 2.216 107 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 107 E C 1.870 178.543 176.600 0.121 0.000 0.988 107 E CA 0.771 57.266 56.400 0.158 0.000 0.834 107 E CB 0.080 29.845 29.700 0.107 0.000 0.772 107 E HN 0.357 nan 8.360 nan 0.000 0.479 108 I N -0.038 120.547 120.570 0.025 0.000 2.400 108 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 108 I C 1.904 177.881 176.117 -0.233 0.000 1.109 108 I CA 0.691 61.927 61.300 -0.107 0.000 1.425 108 I CB -0.075 37.634 38.000 -0.485 0.000 1.094 108 I HN 0.142 nan 8.210 nan 0.000 0.425 109 H N -0.962 118.166 119.070 0.096 0.000 2.874 109 H HA 0.186 4.742 4.556 -0.000 0.000 0.264 109 H C -0.034 175.394 175.328 0.167 0.000 1.007 109 H CA 0.078 56.174 56.048 0.080 0.000 1.207 109 H CB 0.387 30.199 29.762 0.084 0.000 1.487 109 H HN 0.270 nan 8.280 nan 0.000 0.505 110 H N -0.948 118.310 119.070 0.314 0.000 2.886 110 H HA -0.195 4.361 4.556 -0.000 0.000 0.294 110 H C -0.693 174.810 175.328 0.291 0.000 1.246 110 H CA 0.704 56.896 56.048 0.239 0.000 1.142 110 H CB -2.623 27.251 29.762 0.186 0.000 1.358 110 H HN 0.321 nan 8.280 nan 0.000 0.406 111 F N 1.272 121.383 119.950 0.270 0.000 2.496 111 F HA 0.425 4.952 4.527 -0.000 0.000 0.341 111 F C -0.050 175.853 175.800 0.170 0.000 1.134 111 F CA -0.841 57.278 58.000 0.198 0.000 0.968 111 F CB 0.779 39.893 39.000 0.190 0.000 1.205 111 F HN -0.105 nan 8.300 nan 0.000 0.436 112 K N 6.622 126.858 120.400 -0.274 0.000 2.107 112 K HA 0.316 4.636 4.320 -0.000 0.000 0.251 112 K C -1.988 174.442 176.600 -0.284 0.000 1.012 112 K CA -1.727 54.461 56.287 -0.166 0.000 0.920 112 K CB 0.452 32.890 32.500 -0.104 0.000 1.033 112 K HN 0.355 nan 8.250 nan 0.000 0.478 113 P HA -0.090 nan 4.420 nan 0.000 0.251 113 P C 0.202 177.487 177.300 -0.024 0.000 1.251 113 P CA 0.857 63.976 63.100 0.032 0.000 0.763 113 P CB -0.006 31.760 31.700 0.109 0.000 1.067 114 S N -3.553 112.073 115.700 -0.122 0.000 2.578 114 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 114 S C 0.533 175.042 174.600 -0.151 0.000 1.022 114 S CA -0.469 57.677 58.200 -0.090 0.000 0.967 114 S CB -0.023 63.142 63.200 -0.059 0.000 0.914 114 S HN -0.108 nan 8.310 nan 0.000 0.515 115 D N 2.066 122.248 120.400 -0.363 0.000 2.451 115 D HA 0.453 5.093 4.640 -0.000 0.000 0.259 115 D C -0.342 175.889 176.300 -0.115 0.000 1.201 115 D CA -0.065 53.700 54.000 -0.393 0.000 1.028 115 D CB 0.820 41.090 40.800 -0.884 0.000 1.095 115 D HN 0.289 nan 8.370 nan 0.000 0.539 116 K N -0.044 120.451 120.400 0.158 0.000 2.535 116 K HA 0.167 4.487 4.320 -0.000 0.000 0.251 116 K C -1.153 175.683 176.600 0.394 0.000 0.942 116 K CA -0.650 55.828 56.287 0.319 0.000 0.798 116 K CB 1.288 33.873 32.500 0.141 0.000 1.267 116 K HN 0.375 nan 8.250 nan 0.000 0.434 117 H N 4.788 123.981 119.070 0.204 0.000 3.004 117 H HA 0.157 4.713 4.556 -0.000 0.000 0.316 117 H C -1.951 173.400 175.328 0.038 0.000 1.014 117 H CA -0.716 55.344 56.048 0.021 0.000 1.454 117 H CB 0.735 30.391 29.762 -0.176 0.000 1.472 117 H HN 0.411 nan 8.280 nan 0.000 0.571 118 P HA 0.119 nan 4.420 nan 0.000 0.280 118 P C -0.783 176.343 177.300 -0.290 0.000 1.278 118 P CA -0.495 62.450 63.100 -0.258 0.000 0.787 118 P CB 0.435 32.012 31.700 -0.205 0.000 1.163 119 A N -0.051 122.689 122.820 -0.133 0.000 2.302 119 A HA 0.543 4.863 4.320 -0.000 0.000 0.285 119 A C -2.139 175.417 177.584 -0.047 0.000 1.105 119 A CA -1.421 50.577 52.037 -0.066 0.000 0.816 119 A CB -1.335 17.651 19.000 -0.024 0.000 1.067 119 A HN 0.376 nan 8.150 nan 0.000 0.489 120 P HA 0.243 nan 4.420 nan 0.000 0.268 120 P C -1.129 176.216 177.300 0.074 0.000 1.204 120 P CA 0.425 63.572 63.100 0.080 0.000 0.768 120 P CB 0.480 32.248 31.700 0.114 0.000 0.842 121 D N 2.769 123.234 120.400 0.109 0.000 2.476 121 D HA 0.202 4.842 4.640 -0.000 0.000 0.251 121 D C -0.197 176.219 176.300 0.194 0.000 1.291 121 D CA -0.314 53.756 54.000 0.116 0.000 0.939 121 D CB 0.524 41.382 40.800 0.097 0.000 1.221 121 D HN 0.150 nan 8.370 nan 0.000 0.567 122 L N 1.935 123.240 121.223 0.137 0.000 2.808 122 L HA 0.272 4.612 4.340 -0.000 0.000 0.246 122 L C 0.507 177.307 176.870 -0.116 0.000 1.153 122 L CA -0.231 54.662 54.840 0.089 0.000 0.956 122 L CB 0.472 42.570 42.059 0.066 0.000 1.270 122 L HN 0.277 nan 8.230 nan 0.000 0.528 123 D N 0.908 121.298 120.400 -0.017 0.000 2.398 123 D HA -0.029 4.611 4.640 -0.000 0.000 0.250 123 D C 1.406 177.647 176.300 -0.098 0.000 1.287 123 D CA -0.025 53.929 54.000 -0.077 0.000 0.992 123 D CB 0.510 41.281 40.800 -0.048 0.000 1.071 123 D HN 0.396 nan 8.370 nan 0.000 0.514 124 H N 1.196 120.082 119.070 -0.308 0.000 2.568 124 H HA 0.040 4.596 4.556 -0.000 0.000 0.281 124 H C 0.851 176.195 175.328 0.027 0.000 1.028 124 H CA 0.572 56.522 56.048 -0.163 0.000 1.199 124 H CB 0.146 29.701 29.762 -0.345 0.000 1.352 124 H HN 0.161 nan 8.280 nan 0.000 0.605 125 N N 0.738 119.160 118.700 -0.463 0.000 2.415 125 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 125 N C 1.094 176.545 175.510 -0.099 0.000 1.042 125 N CA 0.451 53.317 53.050 -0.307 0.000 0.902 125 N CB 0.174 38.459 38.487 -0.336 0.000 0.986 125 N HN 0.426 nan 8.380 nan 0.000 0.447 126 K N 0.588 120.965 120.400 -0.037 0.000 2.432 126 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 126 K C 0.555 177.185 176.600 0.049 0.000 1.038 126 K CA -0.177 56.119 56.287 0.014 0.000 0.986 126 K CB -0.158 32.364 32.500 0.037 0.000 0.782 126 K HN 0.081 nan 8.250 nan 0.000 0.485 127 L N 1.635 122.913 121.223 0.091 0.000 2.455 127 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 127 L C -0.320 176.576 176.870 0.044 0.000 1.174 127 L CA 0.207 55.109 54.840 0.104 0.000 0.869 127 L CB 0.907 43.083 42.059 0.194 0.000 1.130 127 L HN -0.228 nan 8.230 nan 0.000 0.474 128 V N 6.776 126.704 119.914 0.023 0.000 2.240 128 V HA 0.770 4.890 4.120 -0.000 0.000 0.265 128 V C 0.683 176.761 176.094 -0.027 0.000 1.073 128 V CA 0.539 62.838 62.300 -0.001 0.000 0.857 128 V CB -0.522 31.303 31.823 0.003 0.000 1.114 128 V HN 1.133 nan 8.190 nan 0.000 0.469 129 G N 2.801 111.567 108.800 -0.056 0.000 2.317 129 G HA2 0.417 4.377 3.960 -0.000 0.000 0.196 129 G HA3 0.417 4.377 3.960 -0.000 0.000 0.196 129 G C 0.583 175.352 174.900 -0.220 0.000 1.255 129 G CA -0.080 44.941 45.100 -0.132 0.000 1.243 129 G HN 1.772 nan 8.290 nan 0.000 0.535 130 G N -2.025 106.492 108.800 -0.471 0.000 2.136 130 G HA2 0.125 4.085 3.960 -0.000 0.000 0.242 130 G HA3 0.125 4.085 3.960 -0.000 0.000 0.242 130 G C 0.220 174.780 174.900 -0.567 0.000 0.989 130 G CA 0.962 45.714 45.100 -0.580 0.000 0.682 130 G HN 1.853 nan 8.290 nan 0.000 0.522 131 V N 1.155 120.723 119.914 -0.577 0.000 2.305 131 V HA 0.594 4.714 4.120 -0.000 0.000 0.275 131 V C 0.082 175.994 176.094 -0.304 0.000 1.020 131 V CA -0.858 61.257 62.300 -0.307 0.000 0.811 131 V CB 0.368 32.117 31.823 -0.125 0.000 1.031 131 V HN 0.260 nan 8.190 nan 0.000 0.439 132 F N 1.113 121.094 119.950 0.052 0.000 2.378 132 F HA 0.427 4.954 4.527 -0.000 0.000 0.325 132 F C 1.044 176.894 175.800 0.083 0.000 1.097 132 F CA -0.652 57.386 58.000 0.062 0.000 1.079 132 F CB 0.832 39.872 39.000 0.068 0.000 1.240 132 F HN 0.353 nan 8.300 nan 0.000 0.519 133 E N 0.961 121.360 120.200 0.332 0.000 2.442 133 E HA -0.087 4.263 4.350 -0.000 0.000 0.262 133 E C 0.090 176.828 176.600 0.230 0.000 1.004 133 E CA -0.151 56.403 56.400 0.256 0.000 0.928 133 E CB 0.557 30.461 29.700 0.340 0.000 0.937 133 E HN 0.548 nan 8.360 nan 0.000 0.446 134 D N 3.019 123.504 120.400 0.142 0.000 2.178 134 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 134 D C 1.516 177.847 176.300 0.052 0.000 0.974 134 D CA 0.987 55.045 54.000 0.098 0.000 0.841 134 D CB 0.039 40.877 40.800 0.064 0.000 0.953 134 D HN 0.407 nan 8.370 nan 0.000 0.478 135 K N -0.716 119.685 120.400 0.002 0.000 2.173 135 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 135 K C 1.302 177.730 176.600 -0.287 0.000 1.046 135 K CA 1.328 57.506 56.287 -0.181 0.000 0.929 135 K CB 0.031 32.347 32.500 -0.306 0.000 0.720 135 K HN 0.269 nan 8.250 nan 0.000 0.453 136 Y N -1.079 119.246 120.300 0.043 0.000 2.594 136 Y HA 0.148 4.698 4.550 -0.000 0.000 0.283 136 Y C 0.437 176.338 175.900 0.002 0.000 1.140 136 Y CA -0.500 57.611 58.100 0.019 0.000 1.261 136 Y CB 0.803 39.266 38.460 0.005 0.000 1.358 136 Y HN -0.286 nan 8.280 nan 0.000 0.513 137 V N 2.449 122.464 119.914 0.167 0.000 2.439 137 V HA 0.161 4.281 4.120 -0.000 0.000 0.282 137 V C 0.373 176.526 176.094 0.098 0.000 1.039 137 V CA -0.572 61.780 62.300 0.087 0.000 0.913 137 V CB 1.584 33.435 31.823 0.047 0.000 0.983 137 V HN 0.212 nan 8.190 nan 0.000 0.460 138 K N 2.247 122.701 120.400 0.091 0.000 2.354 138 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 138 K C 0.401 177.029 176.600 0.047 0.000 1.045 138 K CA 0.451 56.783 56.287 0.076 0.000 1.026 138 K CB 0.830 33.382 32.500 0.087 0.000 0.866 138 K HN 0.843 nan 8.250 nan 0.000 0.530 139 S N -0.985 114.733 115.700 0.029 0.000 2.622 139 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 139 S C -1.031 173.547 174.600 -0.038 0.000 1.112 139 S CA -1.118 57.063 58.200 -0.032 0.000 0.837 139 S CB 0.998 64.109 63.200 -0.148 0.000 1.082 139 S HN 0.067 nan 8.310 nan 0.000 0.456 140 C N 0.988 120.277 119.300 -0.019 0.000 2.563 140 C HA 0.934 5.394 4.460 -0.000 0.000 0.314 140 C C -0.058 174.918 174.990 -0.024 0.000 1.199 140 C CA -0.552 58.467 59.018 0.002 0.000 1.564 140 C CB 1.553 29.338 27.740 0.075 0.000 2.173 140 C HN 1.035 nan 8.230 nan 0.000 0.485 141 R N 2.051 122.528 120.500 -0.040 0.000 2.564 141 R HA 0.783 5.123 4.340 -0.000 0.000 0.284 141 R C -1.913 174.350 176.300 -0.062 0.000 1.031 141 R CA -0.364 55.710 56.100 -0.043 0.000 0.904 141 R CB 0.963 31.210 30.300 -0.088 0.000 1.199 141 R HN 0.811 nan 8.270 nan 0.000 0.443 142 I N 4.533 125.070 120.570 -0.055 0.000 2.466 142 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 142 I C -0.515 175.537 176.117 -0.108 0.000 1.026 142 I CA -0.812 60.352 61.300 -0.227 0.000 1.078 142 I CB 1.712 39.431 38.000 -0.468 0.000 1.249 142 I HN 0.515 nan 8.210 nan 0.000 0.429 143 R N 6.417 126.853 120.500 -0.107 0.000 2.771 143 R HA 0.825 5.165 4.340 -0.000 0.000 0.274 143 R C -1.601 174.803 176.300 0.172 0.000 0.987 143 R CA -0.345 55.834 56.100 0.132 0.000 0.908 143 R CB 2.225 32.491 30.300 -0.057 0.000 1.213 143 R HN 0.844 nan 8.270 nan 0.000 0.468 144 C N -0.155 119.308 119.300 0.272 0.000 3.080 144 C HA 0.956 5.416 4.460 -0.000 0.000 0.307 144 C C 0.133 175.136 174.990 0.021 0.000 1.311 144 C CA -0.480 58.630 59.018 0.153 0.000 1.533 144 C CB 1.356 29.262 27.740 0.276 0.000 1.970 144 C HN 0.926 nan 8.230 nan 0.000 0.467 145 G N 1.084 109.873 108.800 -0.020 0.000 2.454 145 G HA2 0.835 4.795 3.960 -0.000 0.000 0.329 145 G HA3 0.835 4.795 3.960 -0.000 0.000 0.329 145 G C -1.306 173.527 174.900 -0.112 0.000 1.177 145 G CA -0.549 44.522 45.100 -0.048 0.000 0.951 145 G HN 0.859 nan 8.290 nan 0.000 0.485 146 R N -0.495 119.941 120.500 -0.106 0.000 2.668 146 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 146 R C -0.942 175.325 176.300 -0.055 0.000 1.019 146 R CA -0.699 55.319 56.100 -0.137 0.000 0.894 146 R CB 1.816 31.992 30.300 -0.207 0.000 1.228 146 R HN 0.602 nan 8.270 nan 0.000 0.460 147 S N -0.054 115.632 115.700 -0.024 0.000 2.648 147 S HA 0.593 5.063 4.470 -0.000 0.000 0.305 147 S C -0.390 174.314 174.600 0.174 0.000 1.094 147 S CA -0.829 57.396 58.200 0.041 0.000 0.983 147 S CB 2.224 65.371 63.200 -0.088 0.000 1.101 147 S HN 0.248 nan 8.310 nan 0.000 0.514 148 V N 2.352 122.518 119.914 0.420 0.000 2.318 148 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 148 V C 0.378 176.535 176.094 0.105 0.000 1.030 148 V CA -0.776 61.611 62.300 0.145 0.000 0.844 148 V CB 0.671 32.457 31.823 -0.061 0.000 1.015 148 V HN 0.851 nan 8.190 nan 0.000 0.460 149 K N 3.753 124.189 120.400 0.060 0.000 2.469 149 K HA 0.348 4.668 4.320 -0.000 0.000 0.274 149 K C 1.070 177.684 176.600 0.024 0.000 0.983 149 K CA 1.048 57.352 56.287 0.028 0.000 0.974 149 K CB 0.319 32.828 32.500 0.015 0.000 0.913 149 K HN 1.061 nan 8.250 nan 0.000 0.493 150 G N 0.898 109.712 108.800 0.024 0.000 2.141 150 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.231 150 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.231 150 G C -0.540 174.390 174.900 0.050 0.000 0.984 150 G CA -0.077 45.048 45.100 0.042 0.000 0.660 150 G HN 0.586 nan 8.290 nan 0.000 0.525 151 V N -0.388 119.565 119.914 0.065 0.000 3.087 151 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 151 V C 0.754 176.936 176.094 0.147 0.000 1.187 151 V CA -0.655 61.688 62.300 0.072 0.000 0.999 151 V CB 1.966 33.775 31.823 -0.024 0.000 1.049 151 V HN 0.435 nan 8.190 nan 0.000 0.431 152 C N 3.133 122.522 119.300 0.149 0.000 2.700 152 C HA 0.375 4.834 4.460 -0.000 0.000 0.397 152 C C 0.563 175.696 174.990 0.239 0.000 1.301 152 C CA -0.368 58.753 59.018 0.172 0.000 2.219 152 C CB -0.359 27.467 27.740 0.143 0.000 2.699 152 C HN 0.635 nan 8.230 nan 0.000 0.669 153 L N 3.863 125.177 121.223 0.152 0.000 2.418 153 L HA 0.214 4.554 4.340 -0.000 0.000 0.265 153 L C -1.190 175.744 176.870 0.107 0.000 1.143 153 L CA -1.134 53.738 54.840 0.053 0.000 0.809 153 L CB 0.238 42.295 42.059 -0.003 0.000 1.124 153 L HN 0.459 nan 8.230 nan 0.000 0.456 154 P HA -0.229 nan 4.420 nan 0.000 0.222 154 P C -1.462 175.895 177.300 0.095 0.000 1.155 154 P CA 1.787 64.951 63.100 0.106 0.000 0.890 154 P CB -0.831 30.905 31.700 0.060 0.000 0.790 155 P HA -0.094 nan 4.420 nan 0.000 0.220 155 P C 0.879 178.229 177.300 0.083 0.000 1.148 155 P CA 2.066 65.211 63.100 0.075 0.000 0.803 155 P CB -0.289 31.452 31.700 0.070 0.000 0.782 156 A N -0.848 122.030 122.820 0.097 0.000 2.358 156 A HA 0.271 4.591 4.320 -0.000 0.000 0.223 156 A C 1.287 178.927 177.584 0.094 0.000 1.218 156 A CA -0.253 51.841 52.037 0.094 0.000 0.942 156 A CB -0.717 18.346 19.000 0.106 0.000 1.005 156 A HN 0.193 nan 8.150 nan 0.000 0.514 157 M N 0.998 120.662 119.600 0.107 0.000 2.252 157 M HA 0.408 4.888 4.480 -0.000 0.000 0.333 157 M C 0.189 176.533 176.300 0.074 0.000 1.111 157 M CA 0.222 55.581 55.300 0.100 0.000 1.140 157 M CB 0.189 32.866 32.600 0.129 0.000 1.538 157 M HN 0.232 nan 8.290 nan 0.000 0.448 158 S N 2.330 118.063 115.700 0.056 0.000 2.707 158 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 158 S C 0.773 175.392 174.600 0.033 0.000 1.179 158 S CA -0.935 57.291 58.200 0.043 0.000 0.992 158 S CB 1.432 64.653 63.200 0.035 0.000 1.030 158 S HN 0.856 nan 8.310 nan 0.000 0.554 159 R N 0.342 120.859 120.500 0.029 0.000 2.105 159 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 159 R C 2.495 178.798 176.300 0.005 0.000 1.135 159 R CA 1.422 57.533 56.100 0.019 0.000 0.967 159 R CB -1.016 29.295 30.300 0.019 0.000 0.861 159 R HN 0.795 nan 8.270 nan 0.000 0.442 160 A N 1.431 124.254 122.820 0.006 0.000 1.877 160 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 160 A C 1.900 179.474 177.584 -0.016 0.000 1.186 160 A CA 1.503 53.538 52.037 -0.003 0.000 0.620 160 A CB -0.330 18.672 19.000 0.003 0.000 0.822 160 A HN 0.341 nan 8.150 nan 0.000 0.443 161 E N -1.019 119.174 120.200 -0.012 0.000 2.152 161 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 161 E C 2.288 178.845 176.600 -0.071 0.000 0.983 161 E CA 0.870 57.249 56.400 -0.035 0.000 0.818 161 E CB -0.122 29.573 29.700 -0.008 0.000 0.758 161 E HN 0.577 nan 8.360 nan 0.000 0.467 162 R N 1.088 121.564 120.500 -0.040 0.000 2.062 162 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 162 R C 2.260 178.522 176.300 -0.063 0.000 1.128 162 R CA 1.013 57.084 56.100 -0.047 0.000 0.960 162 R CB 0.087 30.385 30.300 -0.003 0.000 0.855 162 R HN -0.006 nan 8.270 nan 0.000 0.432 163 R N 0.284 120.758 120.500 -0.044 0.000 2.091 163 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 163 R C 2.288 178.549 176.300 -0.065 0.000 1.136 163 R CA 1.501 57.576 56.100 -0.041 0.000 0.959 163 R CB -0.459 29.826 30.300 -0.025 0.000 0.856 163 R HN 0.179 nan 8.270 nan 0.000 0.437 164 L N 0.574 121.750 121.223 -0.078 0.000 1.976 164 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 164 L C 2.033 178.806 176.870 -0.161 0.000 1.071 164 L CA 1.651 56.429 54.840 -0.104 0.000 0.746 164 L CB -0.684 41.319 42.059 -0.094 0.000 0.890 164 L HN -0.083 nan 8.230 nan 0.000 0.432 165 V N 0.395 120.188 119.914 -0.202 0.000 2.250 165 V HA -0.404 3.716 4.120 -0.000 0.000 0.250 165 V C 2.664 178.629 176.094 -0.216 0.000 1.060 165 V CA 2.303 64.440 62.300 -0.272 0.000 1.030 165 V CB -0.935 30.656 31.823 -0.386 0.000 0.643 165 V HN 0.692 nan 8.190 nan 0.000 0.445 166 E N -0.118 119.988 120.200 -0.157 0.000 2.070 166 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 166 E C 2.380 178.866 176.600 -0.191 0.000 1.004 166 E CA 1.650 57.957 56.400 -0.154 0.000 0.805 166 E CB -0.119 29.536 29.700 -0.075 0.000 0.744 166 E HN 0.410 nan 8.360 nan 0.000 0.451 167 K N 0.466 120.779 120.400 -0.144 0.000 1.969 167 K HA -0.150 4.170 4.320 -0.000 0.000 0.216 167 K C 2.232 178.741 176.600 -0.151 0.000 1.048 167 K CA 1.402 57.616 56.287 -0.122 0.000 0.948 167 K CB -0.854 31.594 32.500 -0.087 0.000 0.726 167 K HN 0.117 nan 8.250 nan 0.000 0.442 168 V N 1.164 120.956 119.914 -0.203 0.000 2.250 168 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 168 V C 2.586 178.537 176.094 -0.239 0.000 1.065 168 V CA 2.085 64.199 62.300 -0.311 0.000 1.039 168 V CB -0.423 31.006 31.823 -0.657 0.000 0.647 168 V HN 0.122 nan 8.190 nan 0.000 0.446 169 V N 0.606 120.371 119.914 -0.250 0.000 2.237 169 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 169 V C 2.584 178.538 176.094 -0.232 0.000 1.046 169 V CA 2.359 64.530 62.300 -0.215 0.000 1.007 169 V CB -0.887 30.815 31.823 -0.202 0.000 0.638 169 V HN 0.780 nan 8.190 nan 0.000 0.445 170 S N -0.481 115.040 115.700 -0.299 0.000 2.507 170 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 170 S C 1.405 175.916 174.600 -0.148 0.000 0.988 170 S CA 1.456 59.464 58.200 -0.321 0.000 0.944 170 S CB -0.448 62.374 63.200 -0.630 0.000 0.762 170 S HN 0.591 nan 8.310 nan 0.000 0.526 171 D N 2.348 122.680 120.400 -0.114 0.000 2.120 171 D HA 0.228 4.868 4.640 -0.000 0.000 0.202 171 D C 2.256 178.537 176.300 -0.033 0.000 0.972 171 D CA 1.365 55.339 54.000 -0.043 0.000 0.837 171 D CB -0.580 40.212 40.800 -0.014 0.000 0.989 171 D HN 0.512 nan 8.370 nan 0.000 0.469 172 A N 0.268 123.063 122.820 -0.042 0.000 1.968 172 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 172 A C 2.083 179.601 177.584 -0.109 0.000 1.169 172 A CA 0.646 52.658 52.037 -0.042 0.000 0.638 172 A CB -0.686 18.314 19.000 0.001 0.000 0.812 172 A HN 0.213 nan 8.150 nan 0.000 0.446 173 L N -0.312 120.793 121.223 -0.198 0.000 2.549 173 L HA -0.066 4.274 4.340 -0.000 0.000 0.229 173 L C 2.316 179.112 176.870 -0.123 0.000 1.158 173 L CA 0.479 55.104 54.840 -0.358 0.000 0.842 173 L CB -0.264 41.341 42.059 -0.755 0.000 0.952 173 L HN 0.483 nan 8.230 nan 0.000 0.452 174 G N -0.858 107.935 108.800 -0.012 0.000 2.848 174 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.208 174 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.208 174 G C 1.334 176.268 174.900 0.057 0.000 1.152 174 G CA 0.531 45.677 45.100 0.077 0.000 0.789 174 G HN 0.475 nan 8.290 nan 0.000 0.531 175 G N -0.041 108.766 108.800 0.013 0.000 2.921 175 G HA2 0.254 4.214 3.960 -0.000 0.000 0.213 175 G HA3 0.254 4.214 3.960 -0.000 0.000 0.213 175 G C 0.630 175.541 174.900 0.019 0.000 1.143 175 G CA -0.491 44.614 45.100 0.007 0.000 0.764 175 G HN 0.337 nan 8.290 nan 0.000 0.542 176 L N 1.759 123.003 121.223 0.034 0.000 2.499 176 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 176 L C 0.103 177.040 176.870 0.112 0.000 1.195 176 L CA 0.254 55.134 54.840 0.067 0.000 0.882 176 L CB 0.665 42.793 42.059 0.114 0.000 1.133 176 L HN 0.036 nan 8.230 nan 0.000 0.483 177 K N 2.313 122.750 120.400 0.062 0.000 2.352 177 K HA 0.777 5.097 4.320 -0.000 0.000 0.240 177 K C 0.305 176.928 176.600 0.037 0.000 1.017 177 K CA -0.027 56.291 56.287 0.051 0.000 0.851 177 K CB 1.692 34.205 32.500 0.021 0.000 1.261 177 K HN 0.715 nan 8.250 nan 0.000 0.451 178 G N 1.712 110.530 108.800 0.030 0.000 2.496 178 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.243 178 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.243 178 G C 0.210 175.125 174.900 0.025 0.000 1.176 178 G CA 0.537 45.646 45.100 0.015 0.000 0.940 178 G HN 0.728 nan 8.290 nan 0.000 0.573 179 D N 1.006 121.413 120.400 0.011 0.000 2.363 179 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 179 D C 2.214 178.544 176.300 0.050 0.000 1.020 179 D CA 0.845 54.858 54.000 0.022 0.000 0.892 179 D CB -0.108 40.696 40.800 0.006 0.000 0.900 179 D HN 0.489 nan 8.370 nan 0.000 0.531 180 L N -0.071 121.184 121.223 0.054 0.000 2.585 180 L HA 0.323 4.663 4.340 -0.000 0.000 0.226 180 L C 1.138 178.228 176.870 0.367 0.000 1.113 180 L CA -0.240 54.685 54.840 0.143 0.000 0.876 180 L CB -0.146 41.887 42.059 -0.043 0.000 1.072 180 L HN -0.024 nan 8.230 nan 0.000 0.468 181 A N 0.603 123.560 122.820 0.228 0.000 2.488 181 A HA 0.528 4.848 4.320 -0.000 0.000 0.249 181 A C 0.517 178.174 177.584 0.122 0.000 1.083 181 A CA 0.614 52.801 52.037 0.251 0.000 0.768 181 A CB 0.165 19.243 19.000 0.131 0.000 1.017 181 A HN 0.313 nan 8.150 nan 0.000 0.496 182 G N 0.845 109.684 108.800 0.066 0.000 2.749 182 G HA2 0.577 4.537 3.960 -0.000 0.000 0.300 182 G HA3 0.577 4.537 3.960 -0.000 0.000 0.300 182 G C -1.129 173.498 174.900 -0.455 0.000 1.352 182 G CA -0.558 44.234 45.100 -0.513 0.000 0.789 182 G HN 0.801 nan 8.290 nan 0.000 0.509 183 K N -0.901 119.092 120.400 -0.678 0.000 2.385 183 K HA 0.545 4.865 4.320 -0.000 0.000 0.248 183 K C -1.833 174.466 176.600 -0.502 0.000 0.955 183 K CA -0.817 55.181 56.287 -0.483 0.000 0.816 183 K CB 2.449 34.619 32.500 -0.550 0.000 1.250 183 K HN 0.462 nan 8.250 nan 0.000 0.434 184 Y N 2.761 122.872 120.300 -0.315 0.000 2.326 184 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 184 Y C -1.558 174.179 175.900 -0.273 0.000 1.023 184 Y CA -0.488 57.582 58.100 -0.049 0.000 1.143 184 Y CB 0.598 39.164 38.460 0.177 0.000 1.183 184 Y HN 0.400 nan 8.280 nan 0.000 0.485 185 Y N 7.667 127.571 120.300 -0.660 0.000 2.587 185 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 185 Y C -2.308 173.089 175.900 -0.838 0.000 0.980 185 Y CA -3.566 54.183 58.100 -0.586 0.000 1.272 185 Y CB 0.260 38.525 38.460 -0.324 0.000 1.094 185 Y HN 0.497 nan 8.280 nan 0.000 0.503 186 P HA -0.034 nan 4.420 nan 0.000 0.268 186 P C 0.672 177.847 177.300 -0.209 0.000 1.205 186 P CA -0.190 62.637 63.100 -0.455 0.000 0.771 186 P CB 1.808 33.405 31.700 -0.172 0.000 0.858 187 L N 3.550 124.682 121.223 -0.151 0.000 2.376 187 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 187 L C 2.296 179.100 176.870 -0.111 0.000 1.133 187 L CA 2.009 56.767 54.840 -0.137 0.000 0.816 187 L CB -1.187 40.765 42.059 -0.178 0.000 0.933 187 L HN 0.449 nan 8.230 nan 0.000 0.449 188 T N -4.867 109.627 114.554 -0.100 0.000 2.821 188 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 188 T C 1.513 176.184 174.700 -0.047 0.000 1.046 188 T CA 1.397 63.455 62.100 -0.070 0.000 1.139 188 T CB -0.918 67.917 68.868 -0.055 0.000 0.871 188 T HN 0.448 nan 8.240 nan 0.000 0.454 189 T N -1.124 113.398 114.554 -0.052 0.000 3.206 189 T HA 0.434 4.784 4.350 -0.000 0.000 0.253 189 T C 0.232 174.911 174.700 -0.035 0.000 1.042 189 T CA -0.638 61.438 62.100 -0.039 0.000 0.931 189 T CB -0.595 68.248 68.868 -0.042 0.000 1.029 189 T HN 0.423 nan 8.240 nan 0.000 0.564 190 M N 4.165 123.741 119.600 -0.040 0.000 2.061 190 M HA 0.334 4.814 4.480 -0.000 0.000 0.346 190 M C -0.208 176.077 176.300 -0.024 0.000 1.112 190 M CA -0.908 54.373 55.300 -0.031 0.000 1.021 190 M CB 0.762 33.333 32.600 -0.049 0.000 1.530 190 M HN 0.280 nan 8.290 nan 0.000 0.437 191 N N 3.474 122.163 118.700 -0.017 0.000 2.453 191 N HA -0.097 4.643 4.740 -0.000 0.000 0.253 191 N C 0.301 175.803 175.510 -0.013 0.000 1.252 191 N CA 0.247 53.290 53.050 -0.012 0.000 0.917 191 N CB 0.653 39.135 38.487 -0.009 0.000 1.117 191 N HN 0.893 nan 8.380 nan 0.000 0.442 192 E N 1.136 121.333 120.200 -0.006 0.000 2.187 192 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 192 E C 0.932 177.524 176.600 -0.014 0.000 1.004 192 E CA 1.563 57.960 56.400 -0.004 0.000 0.813 192 E CB 0.131 29.833 29.700 0.002 0.000 0.736 192 E HN 0.667 nan 8.360 nan 0.000 0.468 193 K N 0.177 120.568 120.400 -0.015 0.000 2.116 193 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 193 K C 1.817 178.401 176.600 -0.026 0.000 1.052 193 K CA 1.316 57.592 56.287 -0.019 0.000 0.952 193 K CB 0.069 32.560 32.500 -0.015 0.000 0.729 193 K HN 0.095 nan 8.250 nan 0.000 0.446 194 D N 0.822 121.204 120.400 -0.030 0.000 2.087 194 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 194 D C 1.920 178.186 176.300 -0.057 0.000 0.993 194 D CA 1.146 55.121 54.000 -0.043 0.000 0.828 194 D CB -0.204 40.571 40.800 -0.043 0.000 0.968 194 D HN 0.165 nan 8.370 nan 0.000 0.448 195 Q N 0.263 120.029 119.800 -0.057 0.000 2.062 195 Q HA -0.228 4.112 4.340 -0.000 0.000 0.209 195 Q C 1.989 177.948 176.000 -0.067 0.000 0.996 195 Q CA 1.653 57.413 55.803 -0.072 0.000 0.859 195 Q CB -0.016 28.693 28.738 -0.048 0.000 0.920 195 Q HN 0.388 nan 8.270 nan 0.000 0.415 196 E N -0.412 119.760 120.200 -0.047 0.000 2.153 196 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 196 E C 1.953 178.523 176.600 -0.051 0.000 0.988 196 E CA 1.152 57.525 56.400 -0.046 0.000 0.811 196 E CB 0.022 29.701 29.700 -0.034 0.000 0.746 196 E HN 0.249 nan 8.360 nan 0.000 0.466 197 Q N 0.782 120.557 119.800 -0.042 0.000 2.163 197 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 197 Q C 1.947 177.941 176.000 -0.009 0.000 0.954 197 Q CA 0.853 56.637 55.803 -0.031 0.000 0.851 197 Q CB -0.012 28.712 28.738 -0.023 0.000 0.928 197 Q HN 0.247 nan 8.270 nan 0.000 0.459 198 L N -0.148 121.070 121.223 -0.008 0.000 2.017 198 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 198 L C 2.309 179.207 176.870 0.047 0.000 1.073 198 L CA 1.257 56.137 54.840 0.066 0.000 0.745 198 L CB -0.528 41.521 42.059 -0.017 0.000 0.894 198 L HN 0.288 nan 8.230 nan 0.000 0.432 199 I N -0.760 119.783 120.570 -0.045 0.000 2.163 199 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 199 I C 2.684 178.701 176.117 -0.167 0.000 1.085 199 I CA 1.069 62.320 61.300 -0.083 0.000 1.347 199 I CB -0.456 37.489 38.000 -0.091 0.000 1.044 199 I HN 0.313 nan 8.210 nan 0.000 0.408 200 E N 1.110 121.213 120.200 -0.160 0.000 2.068 200 E HA -0.280 4.070 4.350 -0.000 0.000 0.207 200 E C 1.484 177.814 176.600 -0.450 0.000 1.032 200 E CA 1.868 58.128 56.400 -0.233 0.000 0.839 200 E CB -0.383 29.240 29.700 -0.127 0.000 0.758 200 E HN 0.463 nan 8.360 nan 0.000 0.457 201 D N -0.578 119.641 120.400 -0.302 0.000 2.371 201 D HA -0.065 4.575 4.640 -0.000 0.000 0.234 201 D C -0.080 175.814 176.300 -0.677 0.000 1.049 201 D CA 0.355 54.128 54.000 -0.379 0.000 0.907 201 D CB -0.187 40.592 40.800 -0.036 0.000 0.891 201 D HN 0.310 nan 8.370 nan 0.000 0.531 202 H N -2.273 116.596 119.070 -0.336 0.000 2.969 202 H HA -0.189 4.367 4.556 -0.000 0.000 0.269 202 H C 0.488 175.641 175.328 -0.292 0.000 1.230 202 H CA 0.500 56.379 56.048 -0.282 0.000 1.123 202 H CB -1.952 27.622 29.762 -0.314 0.000 1.289 202 H HN 0.251 nan 8.280 nan 0.000 0.364 203 F N -0.074 119.955 119.950 0.131 0.000 2.315 203 F HA 0.191 4.718 4.527 -0.000 0.000 0.284 203 F C 1.422 177.440 175.800 0.363 0.000 1.049 203 F CA 0.145 58.231 58.000 0.143 0.000 1.323 203 F CB 0.213 39.194 39.000 -0.030 0.000 1.113 203 F HN 0.059 nan 8.300 nan 0.000 0.544 204 L N 0.857 122.290 121.223 0.349 0.000 2.343 204 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 204 L C -0.308 176.440 176.870 -0.203 0.000 1.056 204 L CA -1.367 53.488 54.840 0.026 0.000 0.804 204 L CB 0.354 42.261 42.059 -0.253 0.000 1.203 204 L HN 0.070 nan 8.230 nan 0.000 0.440 205 F N 0.892 120.399 119.950 -0.738 0.000 2.545 205 F HA 0.325 4.852 4.527 -0.000 0.000 0.348 205 F C 0.695 176.327 175.800 -0.280 0.000 1.163 205 F CA -0.748 56.802 58.000 -0.751 0.000 1.331 205 F CB -0.413 37.839 39.000 -1.247 0.000 1.138 205 F HN 0.710 nan 8.300 nan 0.000 0.602 206 E N 1.776 121.982 120.200 0.009 0.000 2.409 206 E HA 0.167 4.517 4.350 -0.000 0.000 0.257 206 E C -0.679 175.918 176.600 -0.005 0.000 1.150 206 E CA -0.915 55.472 56.400 -0.022 0.000 0.942 206 E CB 0.487 30.165 29.700 -0.037 0.000 0.979 206 E HN 0.651 nan 8.360 nan 0.000 0.447 207 K N 0.999 121.369 120.400 -0.049 0.000 2.397 207 K HA 0.045 4.365 4.320 -0.000 0.000 0.265 207 K C -1.882 174.559 176.600 -0.264 0.000 0.982 207 K CA -0.979 55.246 56.287 -0.103 0.000 0.931 207 K CB -0.045 32.407 32.500 -0.081 0.000 0.943 207 K HN 0.493 nan 8.250 nan 0.000 0.501 208 P HA -0.017 nan 4.420 nan 0.000 0.256 208 P C -0.236 176.845 177.300 -0.366 0.000 1.688 208 P CA 0.265 62.959 63.100 -0.677 0.000 1.162 208 P CB -0.154 30.803 31.700 -1.238 0.000 1.870 209 T N -1.980 112.434 114.554 -0.233 0.000 3.087 209 T HA 0.219 4.569 4.350 -0.000 0.000 0.283 209 T C 0.939 175.579 174.700 -0.100 0.000 0.956 209 T CA -0.124 61.889 62.100 -0.144 0.000 0.894 209 T CB -0.229 68.576 68.868 -0.105 0.000 1.160 209 T HN 0.214 nan 8.240 nan 0.000 0.532 210 G N 0.861 109.592 108.800 -0.114 0.000 2.380 210 G HA2 0.452 4.412 3.960 -0.000 0.000 0.242 210 G HA3 0.452 4.412 3.960 -0.000 0.000 0.242 210 G C 1.170 176.040 174.900 -0.050 0.000 1.298 210 G CA -0.087 44.967 45.100 -0.077 0.000 0.878 210 G HN 0.454 nan 8.290 nan 0.000 0.542 211 A N 2.881 125.694 122.820 -0.011 0.000 1.883 211 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 211 A C 2.324 179.903 177.584 -0.009 0.000 1.186 211 A CA 1.838 53.875 52.037 0.000 0.000 0.624 211 A CB -0.489 18.530 19.000 0.031 0.000 0.822 211 A HN 0.989 nan 8.150 nan 0.000 0.444 212 L N -0.921 120.298 121.223 -0.005 0.000 2.046 212 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 212 L C 2.250 179.108 176.870 -0.020 0.000 1.077 212 L CA 2.031 56.867 54.840 -0.007 0.000 0.747 212 L CB -0.499 41.559 42.059 -0.002 0.000 0.896 212 L HN 0.340 nan 8.230 nan 0.000 0.432 213 L N -0.263 120.936 121.223 -0.040 0.000 1.956 213 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 213 L C 2.749 179.588 176.870 -0.050 0.000 1.073 213 L CA 2.812 57.618 54.840 -0.057 0.000 0.762 213 L CB -1.235 40.758 42.059 -0.110 0.000 0.889 213 L HN 0.679 nan 8.230 nan 0.000 0.433 214 T N -4.356 110.158 114.554 -0.067 0.000 2.867 214 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 214 T C 1.702 176.387 174.700 -0.024 0.000 1.057 214 T CA 1.619 63.686 62.100 -0.055 0.000 1.136 214 T CB -1.221 67.606 68.868 -0.068 0.000 0.874 214 T HN 0.592 nan 8.240 nan 0.000 0.466 215 T N 0.136 114.679 114.554 -0.019 0.000 3.067 215 T HA 0.071 4.421 4.350 -0.000 0.000 0.261 215 T C 2.012 176.711 174.700 -0.002 0.000 1.110 215 T CA 0.844 62.939 62.100 -0.008 0.000 1.113 215 T CB -0.474 68.391 68.868 -0.006 0.000 0.917 215 T HN 0.584 nan 8.240 nan 0.000 0.499 216 S N -0.001 115.699 115.700 0.000 0.000 2.540 216 S HA 0.520 4.990 4.470 -0.000 0.000 0.218 216 S C 1.705 176.318 174.600 0.022 0.000 0.977 216 S CA 0.075 58.281 58.200 0.009 0.000 0.918 216 S CB -0.088 63.118 63.200 0.009 0.000 0.806 216 S HN 1.112 nan 8.310 nan 0.000 0.496 217 G N 0.416 109.228 108.800 0.020 0.000 2.132 217 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.228 217 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.228 217 G C 0.432 175.364 174.900 0.053 0.000 1.000 217 G CA -0.052 45.069 45.100 0.036 0.000 0.693 217 G HN 0.600 nan 8.290 nan 0.000 0.515 218 C N 0.467 119.794 119.300 0.044 0.000 2.578 218 C HA 0.616 5.076 4.460 -0.000 0.000 0.285 218 C C 2.366 177.426 174.990 0.117 0.000 1.297 218 C CA 0.804 59.866 59.018 0.073 0.000 1.690 218 C CB -0.918 26.850 27.740 0.046 0.000 1.773 218 C HN 0.940 nan 8.230 nan 0.000 0.594 219 A N -0.011 122.860 122.820 0.086 0.000 2.431 219 A HA 0.230 4.550 4.320 -0.000 0.000 0.239 219 A C 0.885 178.600 177.584 0.218 0.000 1.230 219 A CA -0.286 51.816 52.037 0.109 0.000 0.928 219 A CB -0.045 18.886 19.000 -0.116 0.000 1.006 219 A HN 0.590 nan 8.150 nan 0.000 0.520 220 R N 1.374 121.972 120.500 0.164 0.000 2.758 220 R HA 0.090 4.430 4.340 -0.000 0.000 0.263 220 R C -0.307 176.106 176.300 0.189 0.000 1.010 220 R CA 0.708 56.896 56.100 0.146 0.000 1.114 220 R CB -0.015 30.347 30.300 0.102 0.000 0.985 220 R HN 0.365 nan 8.270 nan 0.000 0.439 221 D N -0.540 119.950 120.400 0.149 0.000 2.882 221 D HA -0.253 4.387 4.640 -0.000 0.000 0.229 221 D C -0.543 175.850 176.300 0.155 0.000 1.167 221 D CA 0.961 55.034 54.000 0.122 0.000 0.759 221 D CB -0.890 39.956 40.800 0.077 0.000 1.088 221 D HN 0.531 nan 8.370 nan 0.000 0.425 222 W N 1.489 122.805 121.300 0.027 0.000 2.216 222 W HA 0.199 4.859 4.660 -0.000 0.000 0.326 222 W C -1.575 174.963 176.519 0.031 0.000 1.319 222 W CA -1.048 56.318 57.345 0.034 0.000 1.213 222 W CB 0.548 30.026 29.460 0.031 0.000 1.171 222 W HN -0.076 nan 8.180 nan 0.000 0.557 223 P HA 0.020 nan 4.420 nan 0.000 0.258 223 P C -0.176 176.851 177.300 -0.455 0.000 1.416 223 P CA 0.159 62.811 63.100 -0.747 0.000 0.927 223 P CB -0.084 31.318 31.700 -0.497 0.000 1.444 224 D N 1.043 121.321 120.400 -0.204 0.000 2.493 224 D HA 0.075 4.715 4.640 -0.000 0.000 0.240 224 D C 1.368 177.597 176.300 -0.119 0.000 1.142 224 D CA 1.687 55.620 54.000 -0.113 0.000 0.872 224 D CB 0.370 41.148 40.800 -0.037 0.000 1.173 224 D HN 0.281 nan 8.370 nan 0.000 0.467 225 G N 3.717 112.474 108.800 -0.073 0.000 2.184 225 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 225 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 225 G C 0.461 175.346 174.900 -0.025 0.000 0.975 225 G CA 0.416 45.495 45.100 -0.035 0.000 0.642 225 G HN 0.571 nan 8.290 nan 0.000 0.536 226 R N 0.430 120.861 120.500 -0.115 0.000 2.349 226 R HA 0.660 5.000 4.340 -0.000 0.000 0.299 226 R C 0.739 177.083 176.300 0.072 0.000 1.027 226 R CA 0.848 56.892 56.100 -0.094 0.000 0.958 226 R CB 1.633 31.650 30.300 -0.472 0.000 1.047 226 R HN 0.667 nan 8.270 nan 0.000 0.468 227 G N 1.073 110.053 108.800 0.300 0.000 2.663 227 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 227 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 227 G C -1.701 173.503 174.900 0.508 0.000 1.372 227 G CA -0.548 44.760 45.100 0.348 0.000 0.781 227 G HN 0.510 nan 8.290 nan 0.000 0.491 228 I N -0.534 120.268 120.570 0.386 0.000 2.619 228 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 228 I C -1.776 174.710 176.117 0.614 0.000 1.100 228 I CA -1.209 60.402 61.300 0.518 0.000 1.043 228 I CB 2.203 40.399 38.000 0.327 0.000 1.239 228 I HN 0.715 nan 8.210 nan 0.000 0.420 229 W N 7.897 129.486 121.300 0.481 0.000 2.551 229 W HA 0.630 5.290 4.660 -0.000 0.000 0.330 229 W C -1.291 175.405 176.519 0.295 0.000 1.063 229 W CA 0.111 57.693 57.345 0.394 0.000 1.222 229 W CB 0.907 30.544 29.460 0.295 0.000 1.349 229 W HN 0.656 nan 8.180 nan 0.000 0.536 230 H N 2.147 120.991 119.070 -0.376 0.000 3.094 230 H HA 0.349 4.905 4.556 -0.000 0.000 0.335 230 H C -0.662 174.275 175.328 -0.651 0.000 1.254 230 H CA -1.222 54.584 56.048 -0.404 0.000 1.240 230 H CB 0.185 29.841 29.762 -0.178 0.000 1.936 230 H HN 0.453 nan 8.280 nan 0.000 0.536 231 N N 1.423 119.981 118.700 -0.237 0.000 2.294 231 N HA 0.015 4.755 4.740 -0.000 0.000 0.248 231 N C 0.169 175.696 175.510 0.029 0.000 1.300 231 N CA -0.243 52.728 53.050 -0.132 0.000 0.925 231 N CB 0.266 38.794 38.487 0.070 0.000 1.188 231 N HN 0.746 nan 8.380 nan 0.000 0.512 232 N N 0.235 118.935 118.700 -0.000 0.000 2.171 232 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 232 N C 1.039 176.542 175.510 -0.011 0.000 1.021 232 N CA 1.047 54.102 53.050 0.008 0.000 0.854 232 N CB -0.249 38.237 38.487 -0.003 0.000 0.994 232 N HN 0.666 nan 8.380 nan 0.000 0.426 233 E N 0.892 121.093 120.200 0.002 0.000 2.204 233 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 233 E C -0.022 176.541 176.600 -0.063 0.000 0.990 233 E CA 0.402 56.799 56.400 -0.005 0.000 0.821 233 E CB -0.022 29.700 29.700 0.038 0.000 0.750 233 E HN 0.220 nan 8.360 nan 0.000 0.477 234 K N 0.145 120.487 120.400 -0.096 0.000 3.117 234 K HA -0.178 4.142 4.320 -0.000 0.000 0.269 234 K C -0.036 176.547 176.600 -0.028 0.000 1.098 234 K CA 0.645 56.764 56.287 -0.279 0.000 0.785 234 K CB -1.260 30.729 32.500 -0.853 0.000 1.242 234 K HN 0.279 nan 8.250 nan 0.000 0.491 235 N N -0.241 118.527 118.700 0.114 0.000 2.197 235 N HA 0.095 4.835 4.740 -0.000 0.000 0.201 235 N C -0.310 175.383 175.510 0.305 0.000 1.148 235 N CA -0.131 53.040 53.050 0.201 0.000 0.883 235 N CB 0.426 39.013 38.487 0.167 0.000 1.012 235 N HN 0.151 nan 8.380 nan 0.000 0.507 236 F N 0.884 120.913 119.950 0.132 0.000 2.539 236 F HA 0.664 5.191 4.527 -0.000 0.000 0.318 236 F C -1.828 174.132 175.800 0.266 0.000 1.135 236 F CA -1.192 56.920 58.000 0.187 0.000 0.915 236 F CB 1.151 40.271 39.000 0.200 0.000 1.176 236 F HN -0.152 nan 8.300 nan 0.000 0.440 237 L N 5.419 126.475 121.223 -0.279 0.000 2.469 237 L HA 0.793 5.133 4.340 -0.000 0.000 0.256 237 L C -1.311 175.471 176.870 -0.147 0.000 1.006 237 L CA -1.052 53.783 54.840 -0.007 0.000 0.832 237 L CB 2.051 44.172 42.059 0.103 0.000 1.421 237 L HN 0.292 nan 8.230 nan 0.000 0.410 238 V N 0.188 120.217 119.914 0.192 0.000 2.488 238 V HA 0.404 4.524 4.120 -0.000 0.000 0.293 238 V C -1.163 175.185 176.094 0.422 0.000 1.027 238 V CA -0.452 61.926 62.300 0.129 0.000 0.862 238 V CB 1.642 33.469 31.823 0.006 0.000 1.008 238 V HN 0.551 nan 8.190 nan 0.000 0.428 239 W N 5.141 126.580 121.300 0.232 0.000 2.218 239 W HA 0.598 5.258 4.660 -0.000 0.000 0.326 239 W C -0.017 176.647 176.519 0.242 0.000 1.276 239 W CA -1.107 56.454 57.345 0.361 0.000 1.210 239 W CB 0.576 30.270 29.460 0.390 0.000 1.143 239 W HN 0.335 nan 8.180 nan 0.000 0.563 240 I N 4.485 125.354 120.570 0.498 0.000 2.448 240 I HA 0.112 4.282 4.170 -0.000 0.000 0.281 240 I C 0.054 176.271 176.117 0.166 0.000 1.027 240 I CA -0.694 60.766 61.300 0.267 0.000 1.111 240 I CB 1.056 39.182 38.000 0.210 0.000 1.236 240 I HN 0.442 nan 8.210 nan 0.000 0.452 241 N N 3.045 121.807 118.700 0.103 0.000 2.937 241 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 241 N C 0.582 176.080 175.510 -0.020 0.000 1.069 241 N CA 1.025 54.112 53.050 0.063 0.000 0.822 241 N CB -0.557 37.955 38.487 0.042 0.000 1.122 241 N HN 0.814 nan 8.380 nan 0.000 0.554 242 E N 0.950 121.043 120.200 -0.179 0.000 4.032 242 E HA 0.001 4.351 4.350 -0.000 0.000 0.574 242 E C 1.230 177.800 176.600 -0.049 0.000 0.258 242 E CA 0.224 56.483 56.400 -0.235 0.000 3.629 242 E CB 0.067 29.312 29.700 -0.758 0.000 2.366 242 E HN 0.332 nan 8.360 nan 0.000 0.316 243 E N -0.170 119.988 120.200 -0.070 0.000 2.153 243 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 243 E C -0.346 176.244 176.600 -0.018 0.000 0.988 243 E CA 0.984 57.373 56.400 -0.018 0.000 0.811 243 E CB 0.195 29.888 29.700 -0.011 0.000 0.746 243 E HN 0.197 nan 8.360 nan 0.000 0.466 244 D N -2.129 118.263 120.400 -0.013 0.000 2.433 244 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 244 D C 0.350 176.662 176.300 0.020 0.000 1.026 244 D CA -0.475 53.495 54.000 -0.050 0.000 0.884 244 D CB 1.074 41.857 40.800 -0.027 0.000 1.384 244 D HN 0.159 nan 8.370 nan 0.000 0.477 245 H N 0.255 119.332 119.070 0.010 0.000 2.319 245 H HA -0.024 4.532 4.556 -0.000 0.000 0.297 245 H C 0.377 175.711 175.328 0.011 0.000 1.097 245 H CA 0.901 56.947 56.048 -0.003 0.000 1.285 245 H CB 0.310 30.057 29.762 -0.025 0.000 1.368 245 H HN 0.212 nan 8.280 nan 0.000 0.495 246 I N 0.479 121.119 120.570 0.116 0.000 2.582 246 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 246 I C -0.581 175.568 176.117 0.053 0.000 1.066 246 I CA -0.801 60.542 61.300 0.071 0.000 1.053 246 I CB 2.276 40.277 38.000 0.001 0.000 1.241 246 I HN 0.024 nan 8.210 nan 0.000 0.421 247 R N 4.793 125.344 120.500 0.086 0.000 2.534 247 R HA 0.649 4.989 4.340 -0.000 0.000 0.301 247 R C -1.305 174.929 176.300 -0.110 0.000 0.961 247 R CA -0.897 55.200 56.100 -0.005 0.000 0.871 247 R CB 2.325 32.629 30.300 0.007 0.000 1.170 247 R HN 0.311 nan 8.270 nan 0.000 0.446 248 V N 5.315 125.143 119.914 -0.143 0.000 2.398 248 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 248 V C 0.256 176.260 176.094 -0.150 0.000 1.026 248 V CA -0.602 61.560 62.300 -0.229 0.000 0.868 248 V CB 1.627 33.289 31.823 -0.268 0.000 0.982 248 V HN 0.564 nan 8.190 nan 0.000 0.443 249 I N 3.463 123.876 120.570 -0.262 0.000 2.499 249 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 249 I C -0.311 175.834 176.117 0.046 0.000 1.048 249 I CA -0.257 60.988 61.300 -0.092 0.000 1.062 249 I CB 2.246 40.087 38.000 -0.265 0.000 1.238 249 I HN 0.580 nan 8.210 nan 0.000 0.426 250 S N 8.137 124.020 115.700 0.306 0.000 2.502 250 S HA 0.903 5.373 4.470 -0.000 0.000 0.304 250 S C -0.655 174.068 174.600 0.205 0.000 1.097 250 S CA -0.581 57.830 58.200 0.351 0.000 1.045 250 S CB 0.864 64.372 63.200 0.513 0.000 1.019 250 S HN 0.641 nan 8.310 nan 0.000 0.481 251 M N 3.262 122.969 119.600 0.178 0.000 2.578 251 M HA 0.648 5.128 4.480 -0.000 0.000 0.276 251 M C -1.858 174.517 176.300 0.127 0.000 1.245 251 M CA -0.845 54.521 55.300 0.111 0.000 0.871 251 M CB 2.026 34.660 32.600 0.057 0.000 1.722 251 M HN 0.685 nan 8.290 nan 0.000 0.473 252 Q N 0.368 120.217 119.800 0.080 0.000 2.578 252 Q HA 0.540 4.880 4.340 -0.000 0.000 0.284 252 Q C -2.061 173.967 176.000 0.045 0.000 0.960 252 Q CA -1.198 54.656 55.803 0.086 0.000 0.809 252 Q CB 2.346 31.141 28.738 0.095 0.000 1.462 252 Q HN 0.796 nan 8.270 nan 0.000 0.392 253 K N 0.646 121.076 120.400 0.051 0.000 2.249 253 K HA 0.666 4.986 4.320 -0.000 0.000 0.280 253 K C 0.099 176.730 176.600 0.052 0.000 1.033 253 K CA 0.936 57.243 56.287 0.034 0.000 0.946 253 K CB 1.177 33.702 32.500 0.041 0.000 1.005 253 K HN 0.910 nan 8.250 nan 0.000 0.469 254 G N 0.804 109.637 108.800 0.056 0.000 2.422 254 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.607 254 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.607 254 G C 0.110 175.076 174.900 0.111 0.000 1.270 254 G CA -0.540 44.607 45.100 0.079 0.000 0.992 254 G HN 0.683 nan 8.290 nan 0.000 0.499 255 G N -0.857 108.031 108.800 0.147 0.000 3.690 255 G HA2 0.429 4.389 3.960 -0.000 0.000 0.283 255 G HA3 0.429 4.389 3.960 -0.000 0.000 0.283 255 G C 0.044 175.079 174.900 0.225 0.000 1.057 255 G CA 0.937 46.182 45.100 0.241 0.000 0.821 255 G HN 0.631 nan 8.290 nan 0.000 0.526 256 D N 1.311 121.796 120.400 0.141 0.000 2.631 256 D HA 0.110 4.750 4.640 -0.000 0.000 0.227 256 D C 1.579 177.947 176.300 0.113 0.000 1.146 256 D CA -0.491 53.567 54.000 0.097 0.000 1.009 256 D CB 0.164 41.007 40.800 0.073 0.000 1.057 256 D HN 0.085 nan 8.370 nan 0.000 0.509 257 L N 2.245 123.554 121.223 0.144 0.000 2.131 257 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 257 L C 2.046 178.997 176.870 0.135 0.000 1.092 257 L CA 1.152 56.082 54.840 0.151 0.000 0.759 257 L CB 0.017 42.217 42.059 0.235 0.000 0.903 257 L HN 0.253 nan 8.230 nan 0.000 0.435 258 K N -0.206 120.260 120.400 0.110 0.000 2.097 258 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 258 K C 1.948 178.657 176.600 0.181 0.000 1.049 258 K CA 1.261 57.653 56.287 0.176 0.000 0.933 258 K CB 0.002 32.573 32.500 0.118 0.000 0.717 258 K HN 0.406 nan 8.250 nan 0.000 0.442 259 A N 0.426 123.313 122.820 0.111 0.000 1.897 259 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 259 A C 2.161 179.789 177.584 0.072 0.000 1.181 259 A CA 1.192 53.266 52.037 0.062 0.000 0.620 259 A CB -0.462 18.572 19.000 0.057 0.000 0.821 259 A HN 0.144 nan 8.150 nan 0.000 0.443 260 V N -0.836 119.151 119.914 0.122 0.000 2.392 260 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 260 V C 2.289 178.528 176.094 0.241 0.000 1.059 260 V CA 2.111 64.506 62.300 0.159 0.000 1.051 260 V CB -0.955 30.948 31.823 0.134 0.000 0.658 260 V HN 0.612 nan 8.190 nan 0.000 0.455 261 F N 1.010 120.977 119.950 0.029 0.000 2.171 261 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 261 F C 2.689 178.500 175.800 0.019 0.000 1.090 261 F CA 1.536 59.558 58.000 0.038 0.000 1.293 261 F CB -0.781 38.250 39.000 0.051 0.000 1.013 261 F HN 0.175 nan 8.300 nan 0.000 0.486 262 S N 0.056 115.635 115.700 -0.202 0.000 2.356 262 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 262 S C 2.421 176.857 174.600 -0.274 0.000 1.032 262 S CA 1.418 59.228 58.200 -0.649 0.000 1.005 262 S CB -0.412 62.284 63.200 -0.841 0.000 0.867 262 S HN 0.524 nan 8.310 nan 0.000 0.449 263 R N -0.580 119.873 120.500 -0.080 0.000 2.061 263 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 263 R C 2.182 178.501 176.300 0.033 0.000 1.140 263 R CA 1.807 57.886 56.100 -0.036 0.000 0.940 263 R CB -0.924 29.407 30.300 0.051 0.000 0.839 263 R HN 0.495 nan 8.270 nan 0.000 0.429 264 F N 1.361 121.359 119.950 0.080 0.000 2.106 264 F HA -0.351 4.176 4.527 -0.000 0.000 0.299 264 F C 2.056 177.912 175.800 0.093 0.000 1.082 264 F CA 2.182 60.297 58.000 0.192 0.000 1.244 264 F CB -0.414 38.729 39.000 0.239 0.000 0.997 264 F HN 0.237 nan 8.300 nan 0.000 0.486 265 A N 0.162 123.072 122.820 0.151 0.000 1.897 265 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 265 A C 2.303 179.821 177.584 -0.109 0.000 1.181 265 A CA 1.444 53.485 52.037 0.007 0.000 0.620 265 A CB -0.684 18.252 19.000 -0.107 0.000 0.821 265 A HN 0.449 nan 8.150 nan 0.000 0.443 266 R N -0.844 119.564 120.500 -0.153 0.000 2.080 266 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 266 R C 2.444 178.599 176.300 -0.242 0.000 1.137 266 R CA 1.414 57.404 56.100 -0.183 0.000 0.943 266 R CB -0.758 29.421 30.300 -0.202 0.000 0.846 266 R HN 0.530 nan 8.270 nan 0.000 0.431 267 G N 1.255 109.813 108.800 -0.403 0.000 2.433 267 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 267 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 267 G C 1.337 176.170 174.900 -0.112 0.000 1.186 267 G CA 0.513 45.315 45.100 -0.497 0.000 0.779 267 G HN 0.195 nan 8.290 nan 0.000 0.543 268 L N 0.544 121.669 121.223 -0.164 0.000 2.042 268 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 268 L C 2.732 179.515 176.870 -0.145 0.000 1.076 268 L CA 1.471 56.173 54.840 -0.230 0.000 0.749 268 L CB -0.513 41.242 42.059 -0.507 0.000 0.893 268 L HN 0.240 nan 8.230 nan 0.000 0.432 269 L N -0.872 120.280 121.223 -0.120 0.000 2.017 269 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 269 L C 2.681 179.504 176.870 -0.079 0.000 1.073 269 L CA 1.237 56.031 54.840 -0.078 0.000 0.745 269 L CB -0.771 41.249 42.059 -0.064 0.000 0.894 269 L HN 0.270 nan 8.230 nan 0.000 0.432 270 E N -0.062 120.080 120.200 -0.096 0.000 2.070 270 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 270 E C 2.321 178.870 176.600 -0.085 0.000 1.004 270 E CA 1.428 57.774 56.400 -0.090 0.000 0.805 270 E CB -0.409 29.224 29.700 -0.112 0.000 0.744 270 E HN 0.319 nan 8.360 nan 0.000 0.451 271 V N 1.673 121.534 119.914 -0.088 0.000 2.307 271 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 271 V C 2.164 178.201 176.094 -0.094 0.000 1.045 271 V CA 1.818 64.055 62.300 -0.105 0.000 1.024 271 V CB -0.495 31.260 31.823 -0.113 0.000 0.651 271 V HN 0.254 nan 8.190 nan 0.000 0.449 272 E N -0.067 120.081 120.200 -0.087 0.000 2.204 272 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 272 E C 2.368 178.940 176.600 -0.046 0.000 0.989 272 E CA 0.978 57.339 56.400 -0.065 0.000 0.824 272 E CB -0.159 29.510 29.700 -0.053 0.000 0.756 272 E HN 0.522 nan 8.360 nan 0.000 0.477 273 R N 1.135 121.604 120.500 -0.052 0.000 2.075 273 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 273 R C 2.271 178.541 176.300 -0.051 0.000 1.114 273 R CA 0.631 56.703 56.100 -0.047 0.000 0.972 273 R CB -0.085 30.186 30.300 -0.048 0.000 0.869 273 R HN 0.122 nan 8.270 nan 0.000 0.437 274 L N 0.401 121.589 121.223 -0.059 0.000 2.056 274 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 274 L C 2.700 179.542 176.870 -0.046 0.000 1.078 274 L CA 0.867 55.671 54.840 -0.059 0.000 0.749 274 L CB -0.370 41.646 42.059 -0.072 0.000 0.901 274 L HN 0.231 nan 8.230 nan 0.000 0.433 275 M N -0.023 119.557 119.600 -0.033 0.000 2.117 275 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 275 M C 2.320 178.617 176.300 -0.005 0.000 1.065 275 M CA 1.717 57.028 55.300 0.018 0.000 1.114 275 M CB -0.866 31.739 32.600 0.008 0.000 1.361 275 M HN 0.210 nan 8.290 nan 0.000 0.408 276 K N 0.172 120.556 120.400 -0.028 0.000 2.097 276 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 276 K C 1.888 178.444 176.600 -0.073 0.000 1.050 276 K CA 1.205 57.468 56.287 -0.039 0.000 0.938 276 K CB 0.051 32.532 32.500 -0.031 0.000 0.718 276 K HN 0.313 nan 8.250 nan 0.000 0.442 277 E N -0.056 120.099 120.200 -0.076 0.000 2.051 277 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 277 E C 1.399 177.917 176.600 -0.136 0.000 0.991 277 E CA 1.168 57.516 56.400 -0.087 0.000 0.799 277 E CB 0.025 29.683 29.700 -0.069 0.000 0.748 277 E HN 0.347 nan 8.360 nan 0.000 0.449 278 C N 0.636 119.823 119.300 -0.188 0.000 2.525 278 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 278 C C 1.393 176.020 174.990 -0.605 0.000 1.437 278 C CA 0.625 59.436 59.018 -0.345 0.000 1.704 278 C CB -1.476 26.073 27.740 -0.319 0.000 1.672 278 C HN 0.726 nan 8.230 nan 0.000 0.582 279 G N 0.554 109.133 108.800 -0.368 0.000 2.198 279 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 279 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 279 G C -0.317 174.432 174.900 -0.253 0.000 1.042 279 G CA -0.052 44.882 45.100 -0.278 0.000 0.791 279 G HN 0.803 nan 8.290 nan 0.000 0.502 280 H N -0.259 118.791 119.070 -0.032 0.000 2.685 280 H HA 0.535 5.091 4.556 -0.000 0.000 0.307 280 H C 0.923 176.237 175.328 -0.024 0.000 1.017 280 H CA -0.346 55.683 56.048 -0.032 0.000 1.237 280 H CB 1.403 31.137 29.762 -0.045 0.000 1.409 280 H HN 0.410 nan 8.280 nan 0.000 0.488 281 G N 2.816 111.676 108.800 0.101 0.000 2.539 281 G HA2 0.423 4.383 3.960 -0.000 0.000 0.258 281 G HA3 0.423 4.383 3.960 -0.000 0.000 0.258 281 G C -0.489 174.451 174.900 0.066 0.000 1.202 281 G CA -0.596 44.540 45.100 0.060 0.000 0.851 281 G HN 0.448 nan 8.290 nan 0.000 0.556 282 L N 0.950 122.219 121.223 0.078 0.000 2.334 282 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 282 L C 0.487 177.435 176.870 0.130 0.000 1.014 282 L CA -0.807 54.097 54.840 0.107 0.000 0.815 282 L CB 2.102 44.240 42.059 0.132 0.000 1.268 282 L HN 0.403 nan 8.230 nan 0.000 0.428 283 M N 2.724 122.383 119.600 0.098 0.000 2.284 283 M HA 0.066 4.546 4.480 -0.000 0.000 0.351 283 M C -0.557 175.819 176.300 0.127 0.000 1.443 283 M CA 0.952 56.277 55.300 0.042 0.000 1.031 283 M CB -0.252 32.323 32.600 -0.041 0.000 1.893 283 M HN 0.479 nan 8.290 nan 0.000 0.456 284 H N 1.786 120.791 119.070 -0.108 0.000 3.156 284 H HA 0.318 4.874 4.556 -0.000 0.000 0.319 284 H C -1.589 173.607 175.328 -0.220 0.000 1.067 284 H CA -0.699 55.232 56.048 -0.195 0.000 1.417 284 H CB 1.039 30.637 29.762 -0.273 0.000 2.050 284 H HN 0.780 nan 8.280 nan 0.000 0.473 285 N N 2.619 120.875 118.700 -0.741 0.000 2.489 285 N HA 0.107 4.847 4.740 -0.000 0.000 0.284 285 N C 0.511 175.673 175.510 -0.579 0.000 1.158 285 N CA -0.344 52.392 53.050 -0.523 0.000 0.965 285 N CB 1.449 39.643 38.487 -0.488 0.000 1.195 285 N HN 0.701 nan 8.380 nan 0.000 0.506 286 D N 0.324 120.581 120.400 -0.238 0.000 2.103 286 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 286 D C 1.658 177.894 176.300 -0.106 0.000 0.978 286 D CA 1.367 55.303 54.000 -0.107 0.000 0.829 286 D CB 0.298 41.082 40.800 -0.026 0.000 0.981 286 D HN 0.402 nan 8.370 nan 0.000 0.464 287 R N -0.698 119.740 120.500 -0.104 0.000 2.075 287 R HA 0.110 4.450 4.340 -0.000 0.000 0.226 287 R C 1.415 177.674 176.300 -0.068 0.000 1.114 287 R CA 0.653 56.745 56.100 -0.014 0.000 0.972 287 R CB 0.042 30.367 30.300 0.042 0.000 0.869 287 R HN 0.238 nan 8.270 nan 0.000 0.437 288 L N 0.031 121.079 121.223 -0.292 0.000 2.818 288 L HA 0.263 4.603 4.340 -0.000 0.000 0.243 288 L C 1.011 177.526 176.870 -0.592 0.000 1.185 288 L CA -0.047 54.523 54.840 -0.450 0.000 0.988 288 L CB 0.656 42.397 42.059 -0.531 0.000 1.292 288 L HN 0.327 nan 8.230 nan 0.000 0.519 289 G N -0.105 108.353 108.800 -0.571 0.000 2.582 289 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.288 289 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.288 289 G C -0.299 174.145 174.900 -0.760 0.000 1.247 289 G CA -0.032 44.690 45.100 -0.629 0.000 0.972 289 G HN 0.106 nan 8.290 nan 0.000 0.557 290 Y N 0.210 120.386 120.300 -0.207 0.000 2.326 290 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 290 Y C 1.280 177.034 175.900 -0.244 0.000 1.240 290 Y CA -0.006 58.032 58.100 -0.102 0.000 1.365 290 Y CB 0.659 39.117 38.460 -0.002 0.000 1.289 290 Y HN 0.445 nan 8.280 nan 0.000 0.548 291 I N 2.457 123.003 120.570 -0.041 0.000 2.433 291 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 291 I C -0.597 175.451 176.117 -0.116 0.000 1.001 291 I CA -0.280 60.900 61.300 -0.200 0.000 1.119 291 I CB 1.229 39.003 38.000 -0.376 0.000 1.289 291 I HN 0.596 nan 8.210 nan 0.000 0.438 292 C N 2.390 121.651 119.300 -0.065 0.000 3.277 292 C HA 0.361 4.821 4.460 -0.000 0.000 0.367 292 C C 1.946 177.008 174.990 0.120 0.000 1.949 292 C CA -0.146 58.861 59.018 -0.018 0.000 1.428 292 C CB 1.836 29.566 27.740 -0.017 0.000 2.409 292 C HN 0.854 nan 8.230 nan 0.000 0.460 293 T N 0.090 114.686 114.554 0.069 0.000 2.588 293 T HA -0.144 4.206 4.350 -0.000 0.000 0.261 293 T C 0.711 175.470 174.700 0.097 0.000 1.069 293 T CA 1.524 63.686 62.100 0.102 0.000 1.172 293 T CB -0.200 68.681 68.868 0.022 0.000 0.863 293 T HN 0.813 nan 8.240 nan 0.000 0.408 294 C N 3.427 122.745 119.300 0.030 0.000 2.452 294 C HA 0.378 4.838 4.460 -0.000 0.000 0.379 294 C C -1.581 173.401 174.990 -0.015 0.000 1.275 294 C CA -2.034 56.964 59.018 -0.034 0.000 2.056 294 C CB 0.696 28.415 27.740 -0.036 0.000 2.506 294 C HN 0.335 nan 8.230 nan 0.000 0.560 295 P HA -0.023 nan 4.420 nan 0.000 0.242 295 P C 1.398 178.761 177.300 0.105 0.000 1.197 295 P CA 1.344 64.459 63.100 0.024 0.000 0.765 295 P CB -0.099 31.561 31.700 -0.067 0.000 0.936 296 T N -4.937 109.604 114.554 -0.020 0.000 3.055 296 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 296 T C 0.924 175.634 174.700 0.016 0.000 1.111 296 T CA 0.582 62.633 62.100 -0.082 0.000 1.118 296 T CB -0.675 68.012 68.868 -0.301 0.000 0.909 296 T HN -0.028 nan 8.240 nan 0.000 0.501 297 N N 1.580 120.284 118.700 0.007 0.000 3.228 297 N HA 0.457 5.197 4.740 -0.000 0.000 0.289 297 N C -0.768 174.722 175.510 -0.033 0.000 1.419 297 N CA 0.010 53.048 53.050 -0.019 0.000 1.088 297 N CB 0.616 39.094 38.487 -0.015 0.000 1.357 297 N HN 0.519 nan 8.380 nan 0.000 0.504 298 M N -1.611 117.922 119.600 -0.111 0.000 2.744 298 M HA 0.464 4.944 4.480 -0.000 0.000 0.283 298 M C 1.104 177.173 176.300 -0.385 0.000 1.275 298 M CA -0.645 54.521 55.300 -0.225 0.000 0.796 298 M CB 1.999 34.446 32.600 -0.255 0.000 1.739 298 M HN 0.364 nan 8.290 nan 0.000 0.454 299 G N 0.658 109.118 108.800 -0.566 0.000 2.846 299 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.317 299 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.317 299 G C 0.802 175.418 174.900 -0.472 0.000 1.210 299 G CA 1.480 45.952 45.100 -1.047 0.000 0.972 299 G HN 0.921 nan 8.290 nan 0.000 0.567 300 T N -1.716 112.742 114.554 -0.159 0.000 2.894 300 T HA 0.290 4.640 4.350 -0.000 0.000 0.258 300 T C 1.778 176.528 174.700 0.083 0.000 1.043 300 T CA 2.501 64.683 62.100 0.136 0.000 1.141 300 T CB -0.092 68.873 68.868 0.162 0.000 0.873 300 T HN 2.175 nan 8.240 nan 0.000 0.449 301 V N -0.631 119.272 119.914 -0.018 0.000 3.710 301 V HA -0.149 3.971 4.120 -0.000 0.000 0.214 301 V C 0.363 176.459 176.094 0.004 0.000 0.429 301 V CA 0.463 62.751 62.300 -0.021 0.000 1.007 301 V CB -2.860 28.954 31.823 -0.015 0.000 1.117 301 V HN 0.532 nan 8.190 nan 0.000 1.243 302 V N 1.395 121.315 119.914 0.010 0.000 2.406 302 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 302 V C 0.648 176.696 176.094 -0.078 0.000 1.043 302 V CA 0.070 62.358 62.300 -0.020 0.000 0.915 302 V CB 1.473 33.277 31.823 -0.031 0.000 0.988 302 V HN 0.515 nan 8.190 nan 0.000 0.466 303 R N 4.480 124.924 120.500 -0.093 0.000 2.310 303 R HA 0.672 5.012 4.340 -0.000 0.000 0.316 303 R C -0.320 175.905 176.300 -0.125 0.000 1.004 303 R CA -0.325 55.720 56.100 -0.092 0.000 0.900 303 R CB 0.998 31.259 30.300 -0.064 0.000 1.152 303 R HN 0.779 nan 8.270 nan 0.000 0.513 304 A N 2.801 125.537 122.820 -0.141 0.000 2.290 304 A HA 0.548 4.868 4.320 -0.000 0.000 0.310 304 A C -0.538 177.002 177.584 -0.073 0.000 1.202 304 A CA -0.462 51.482 52.037 -0.155 0.000 0.837 304 A CB 1.053 19.921 19.000 -0.220 0.000 1.139 304 A HN 0.783 nan 8.150 nan 0.000 0.509 305 S N 1.014 116.682 115.700 -0.053 0.000 2.569 305 S HA 0.798 5.268 4.470 -0.000 0.000 0.280 305 S C -0.375 174.223 174.600 -0.002 0.000 1.111 305 S CA -0.080 58.116 58.200 -0.008 0.000 0.887 305 S CB 1.172 64.381 63.200 0.015 0.000 1.095 305 S HN 1.819 nan 8.310 nan 0.000 0.476 306 V N -0.809 119.120 119.914 0.026 0.000 3.166 306 V HA 0.645 4.765 4.120 -0.000 0.000 0.317 306 V C -0.681 175.508 176.094 0.159 0.000 1.136 306 V CA -0.920 61.398 62.300 0.029 0.000 1.035 306 V CB 1.304 33.093 31.823 -0.058 0.000 1.110 306 V HN 1.072 nan 8.190 nan 0.000 0.450 307 H N 1.227 120.274 119.070 -0.038 0.000 2.673 307 H HA 0.540 5.096 4.556 -0.000 0.000 0.293 307 H C -1.054 174.277 175.328 0.006 0.000 1.065 307 H CA -0.480 55.553 56.048 -0.024 0.000 1.236 307 H CB 1.562 31.280 29.762 -0.074 0.000 1.389 307 H HN 0.492 nan 8.280 nan 0.000 0.481 308 L N 3.543 124.833 121.223 0.112 0.000 2.322 308 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 308 L C -0.098 176.866 176.870 0.157 0.000 1.036 308 L CA -0.877 54.024 54.840 0.101 0.000 0.807 308 L CB 1.475 43.572 42.059 0.063 0.000 1.226 308 L HN 0.485 nan 8.230 nan 0.000 0.433 309 R N 4.455 125.053 120.500 0.162 0.000 2.275 309 R HA 0.469 4.809 4.340 -0.000 0.000 0.326 309 R C -1.450 174.969 176.300 0.198 0.000 0.973 309 R CA -0.261 55.935 56.100 0.159 0.000 0.854 309 R CB 0.463 30.812 30.300 0.082 0.000 1.156 309 R HN 0.606 nan 8.270 nan 0.000 0.487 310 L N 5.004 126.336 121.223 0.182 0.000 2.784 310 L HA 0.433 4.772 4.340 -0.000 0.000 0.241 310 L C 1.100 178.018 176.870 0.079 0.000 1.352 310 L CA -0.456 54.430 54.840 0.076 0.000 0.911 310 L CB 1.345 43.287 42.059 -0.196 0.000 1.227 310 L HN 0.835 nan 8.230 nan 0.000 0.501 311 A N 0.232 123.133 122.820 0.136 0.000 2.024 311 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 311 A C 1.689 179.220 177.584 -0.088 0.000 1.164 311 A CA 1.857 53.912 52.037 0.031 0.000 0.643 311 A CB -0.267 18.737 19.000 0.006 0.000 0.806 311 A HN 0.505 nan 8.150 nan 0.000 0.451 312 F N -1.687 118.250 119.950 -0.021 0.000 2.399 312 F HA 0.213 4.740 4.527 -0.000 0.000 0.282 312 F C 1.917 177.668 175.800 -0.080 0.000 1.027 312 F CA 0.510 58.493 58.000 -0.029 0.000 1.333 312 F CB -0.656 38.338 39.000 -0.011 0.000 1.132 312 F HN 0.130 nan 8.300 nan 0.000 0.590 313 L N 1.000 122.244 121.223 0.035 0.000 2.129 313 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 313 L C 2.457 179.088 176.870 -0.399 0.000 1.087 313 L CA 1.844 56.561 54.840 -0.206 0.000 0.757 313 L CB -0.503 41.331 42.059 -0.374 0.000 0.896 313 L HN 0.359 nan 8.230 nan 0.000 0.434 314 E N -0.494 119.461 120.200 -0.409 0.000 2.265 314 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 314 E C 1.747 178.323 176.600 -0.041 0.000 0.996 314 E CA 1.282 57.464 56.400 -0.364 0.000 0.832 314 E CB -0.038 29.629 29.700 -0.055 0.000 0.756 314 E HN 0.350 nan 8.360 nan 0.000 0.491 315 K N 0.186 120.576 120.400 -0.016 0.000 2.361 315 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 315 K C 0.570 177.202 176.600 0.054 0.000 1.039 315 K CA 0.154 56.458 56.287 0.027 0.000 1.001 315 K CB -0.035 32.462 32.500 -0.005 0.000 0.795 315 K HN 0.235 nan 8.250 nan 0.000 0.495 316 H N 1.859 120.920 119.070 -0.014 0.000 2.928 316 H HA -0.012 4.544 4.556 -0.000 0.000 0.338 316 H C -1.649 173.712 175.328 0.055 0.000 1.047 316 H CA -0.923 55.133 56.048 0.014 0.000 1.435 316 H CB 1.207 30.965 29.762 -0.006 0.000 1.428 316 H HN -0.025 nan 8.280 nan 0.000 0.590 317 P HA -0.075 nan 4.420 nan 0.000 0.222 317 P C 0.439 177.796 177.300 0.093 0.000 1.147 317 P CA 1.101 64.168 63.100 -0.056 0.000 0.790 317 P CB 0.261 31.867 31.700 -0.156 0.000 0.780 318 R N -1.801 118.887 120.500 0.313 0.000 2.515 318 R HA 0.168 4.508 4.340 -0.000 0.000 0.294 318 R C 1.449 177.899 176.300 0.250 0.000 1.021 318 R CA -0.417 55.844 56.100 0.268 0.000 1.081 318 R CB -0.450 30.019 30.300 0.282 0.000 1.263 318 R HN 0.072 nan 8.270 nan 0.000 0.557 319 F N 2.276 122.260 119.950 0.057 0.000 2.060 319 F HA -0.132 4.395 4.527 -0.000 0.000 0.295 319 F C 1.512 177.256 175.800 -0.093 0.000 1.120 319 F CA 1.477 59.448 58.000 -0.049 0.000 1.205 319 F CB -0.108 38.841 39.000 -0.085 0.000 0.986 319 F HN -0.036 nan 8.300 nan 0.000 0.470 320 D N 0.295 120.540 120.400 -0.258 0.000 2.144 320 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 320 D C 2.214 178.394 176.300 -0.200 0.000 0.984 320 D CA 1.297 55.073 54.000 -0.373 0.000 0.834 320 D CB -0.435 40.201 40.800 -0.273 0.000 0.955 320 D HN 0.550 nan 8.370 nan 0.000 0.465 321 E N 0.507 120.654 120.200 -0.088 0.000 2.012 321 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 321 E C 2.156 178.721 176.600 -0.058 0.000 1.007 321 E CA 0.968 57.334 56.400 -0.057 0.000 0.816 321 E CB -0.171 29.526 29.700 -0.006 0.000 0.762 321 E HN 0.147 nan 8.360 nan 0.000 0.451 322 M N 0.632 120.221 119.600 -0.019 0.000 2.082 322 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 322 M C 2.201 178.474 176.300 -0.044 0.000 1.069 322 M CA 1.613 56.907 55.300 -0.010 0.000 1.102 322 M CB -0.148 32.475 32.600 0.038 0.000 1.336 322 M HN 0.210 nan 8.290 nan 0.000 0.404 323 L N -0.417 120.748 121.223 -0.096 0.000 1.956 323 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 323 L C 2.690 179.474 176.870 -0.144 0.000 1.073 323 L CA 1.743 56.497 54.840 -0.144 0.000 0.762 323 L CB -1.861 40.015 42.059 -0.305 0.000 0.889 323 L HN 0.541 nan 8.230 nan 0.000 0.433 324 G N -0.152 108.533 108.800 -0.192 0.000 2.505 324 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 324 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 324 G C 1.699 176.510 174.900 -0.148 0.000 1.145 324 G CA 1.140 46.108 45.100 -0.220 0.000 0.761 324 G HN 0.355 nan 8.290 nan 0.000 0.571 325 K N -0.317 120.029 120.400 -0.090 0.000 2.103 325 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 325 K C 2.259 178.846 176.600 -0.022 0.000 1.052 325 K CA 0.406 56.666 56.287 -0.045 0.000 0.945 325 K CB -0.200 32.281 32.500 -0.031 0.000 0.722 325 K HN 0.260 nan 8.250 nan 0.000 0.443 326 L N 1.021 122.229 121.223 -0.026 0.000 2.622 326 L HA 0.025 4.365 4.340 -0.000 0.000 0.233 326 L C -0.163 176.716 176.870 0.014 0.000 1.156 326 L CA 0.076 54.915 54.840 -0.001 0.000 0.866 326 L CB -0.251 41.807 42.059 -0.001 0.000 0.980 326 L HN 0.200 nan 8.230 nan 0.000 0.448 327 R N 0.446 120.941 120.500 -0.008 0.000 3.336 327 R HA -0.147 4.193 4.340 -0.000 0.000 0.260 327 R C -0.844 175.505 176.300 0.082 0.000 1.032 327 R CA 0.665 56.775 56.100 0.017 0.000 0.693 327 R CB -2.469 27.883 30.300 0.087 0.000 1.134 327 R HN 0.335 nan 8.270 nan 0.000 0.433 328 L N -0.497 120.744 121.223 0.031 0.000 2.362 328 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 328 L C 1.250 178.185 176.870 0.109 0.000 0.998 328 L CA -0.729 54.160 54.840 0.083 0.000 0.820 328 L CB 2.143 44.220 42.059 0.029 0.000 1.270 328 L HN 0.195 nan 8.230 nan 0.000 0.415 329 G N 1.573 110.526 108.800 0.256 0.000 2.476 329 G HA2 0.404 4.364 3.960 -0.000 0.000 0.269 329 G HA3 0.404 4.364 3.960 -0.000 0.000 0.269 329 G C -1.010 173.977 174.900 0.144 0.000 1.195 329 G CA -0.339 44.959 45.100 0.330 0.000 0.843 329 G HN 0.586 nan 8.290 nan 0.000 0.545 330 K N 0.754 121.227 120.400 0.121 0.000 2.397 330 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 330 K C -0.244 176.489 176.600 0.222 0.000 0.932 330 K CA -0.770 55.548 56.287 0.051 0.000 0.795 330 K CB 1.450 33.822 32.500 -0.213 0.000 1.159 330 K HN 0.615 nan 8.250 nan 0.000 0.424 331 R N 1.383 122.054 120.500 0.286 0.000 2.885 331 R HA 0.453 4.793 4.340 -0.000 0.000 0.260 331 R C -0.113 176.460 176.300 0.455 0.000 1.107 331 R CA -1.201 55.148 56.100 0.415 0.000 0.978 331 R CB 1.312 31.748 30.300 0.227 0.000 1.227 331 R HN 0.734 nan 8.270 nan 0.000 0.473 332 G N -0.602 108.378 108.800 0.301 0.000 2.547 332 G HA2 0.188 4.148 3.960 -0.000 0.000 0.291 332 G HA3 0.188 4.148 3.960 -0.000 0.000 0.291 332 G C 0.561 175.465 174.900 0.006 0.000 1.211 332 G CA -0.379 44.815 45.100 0.158 0.000 0.950 332 G HN 0.454 nan 8.290 nan 0.000 0.504 333 T N 0.482 114.971 114.554 -0.108 0.000 2.720 333 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 333 T C 2.277 177.037 174.700 0.100 0.000 1.037 333 T CA 1.709 63.690 62.100 -0.199 0.000 1.144 333 T CB -0.265 68.515 68.868 -0.147 0.000 0.864 333 T HN 0.612 nan 8.240 nan 0.000 0.444 334 G N 0.115 108.980 108.800 0.109 0.000 2.985 334 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 334 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 334 G C 0.633 175.601 174.900 0.115 0.000 1.165 334 G CA 0.251 45.446 45.100 0.158 0.000 0.776 334 G HN 0.868 nan 8.290 nan 0.000 0.541 335 G N 0.025 108.880 108.800 0.093 0.000 2.362 335 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.517 335 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.517 335 G C 0.569 175.461 174.900 -0.014 0.000 1.256 335 G CA 0.335 45.481 45.100 0.076 0.000 1.027 335 G HN 0.278 nan 8.290 nan 0.000 0.491 336 E N -0.363 119.828 120.200 -0.015 0.000 2.153 336 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 336 E C 1.365 177.800 176.600 -0.276 0.000 0.988 336 E CA 1.742 58.111 56.400 -0.052 0.000 0.811 336 E CB -0.253 29.448 29.700 0.002 0.000 0.746 336 E HN 0.699 nan 8.360 nan 0.000 0.466 337 S N 1.073 116.513 115.700 -0.433 0.000 3.208 337 S HA 0.325 4.795 4.470 -0.000 0.000 0.195 337 S C -0.439 173.427 174.600 -1.223 0.000 1.394 337 S CA -0.210 57.370 58.200 -1.033 0.000 1.127 337 S CB 0.221 63.054 63.200 -0.611 0.000 1.282 337 S HN 0.355 nan 8.310 nan 0.000 0.513 338 S N 0.937 116.003 115.700 -1.058 0.000 2.611 338 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 338 S C -1.076 173.452 174.600 -0.120 0.000 1.156 338 S CA -1.074 56.881 58.200 -0.408 0.000 0.817 338 S CB 0.669 63.763 63.200 -0.177 0.000 1.122 338 S HN 0.335 nan 8.310 nan 0.000 0.466 339 L N 0.815 122.049 121.223 0.019 0.000 2.299 339 L HA 0.849 5.189 4.340 -0.000 0.000 0.268 339 L C 0.693 177.591 176.870 0.046 0.000 1.012 339 L CA -1.194 53.639 54.840 -0.012 0.000 0.816 339 L CB 1.403 43.484 42.059 0.038 0.000 1.355 339 L HN 1.027 nan 8.230 nan 0.000 0.457 340 A N 0.326 123.203 122.820 0.095 0.000 2.401 340 A HA 0.514 4.834 4.320 -0.000 0.000 0.259 340 A C -0.058 177.429 177.584 -0.162 0.000 1.103 340 A CA -0.129 51.782 52.037 -0.210 0.000 0.789 340 A CB 0.040 18.565 19.000 -0.791 0.000 1.035 340 A HN 0.664 nan 8.150 nan 0.000 0.491 341 T N -0.484 113.961 114.554 -0.182 0.000 2.856 341 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 341 T C -0.134 174.489 174.700 -0.128 0.000 1.008 341 T CA -0.095 61.940 62.100 -0.110 0.000 0.997 341 T CB 1.497 70.331 68.868 -0.058 0.000 0.992 341 T HN 0.774 nan 8.240 nan 0.000 0.454 342 D N 0.995 121.347 120.400 -0.080 0.000 2.907 342 D HA -0.223 4.417 4.640 -0.000 0.000 0.226 342 D C 0.269 176.532 176.300 -0.062 0.000 1.141 342 D CA 1.243 55.208 54.000 -0.058 0.000 0.779 342 D CB -1.359 39.414 40.800 -0.046 0.000 1.095 342 D HN 0.957 nan 8.370 nan 0.000 0.430 343 S N -2.006 113.647 115.700 -0.078 0.000 3.380 343 S HA -0.218 4.252 4.470 -0.000 0.000 0.300 343 S C 0.377 174.969 174.600 -0.013 0.000 1.255 343 S CA 1.551 59.751 58.200 -0.001 0.000 0.963 343 S CB -1.020 62.215 63.200 0.059 0.000 1.106 343 S HN 0.511 nan 8.310 nan 0.000 0.629 344 T N 0.952 115.371 114.554 -0.224 0.000 2.902 344 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 344 T C -0.616 173.821 174.700 -0.438 0.000 1.009 344 T CA -0.111 61.885 62.100 -0.174 0.000 1.051 344 T CB 0.730 69.503 68.868 -0.158 0.000 0.999 344 T HN 0.217 nan 8.240 nan 0.000 0.474 345 Y N 0.404 120.654 120.300 -0.083 0.000 2.524 345 Y HA 0.312 4.862 4.550 -0.000 0.000 0.347 345 Y C 0.118 175.974 175.900 -0.073 0.000 1.005 345 Y CA -1.289 56.783 58.100 -0.046 0.000 1.025 345 Y CB 1.401 39.901 38.460 0.067 0.000 1.275 345 Y HN 0.488 nan 8.280 nan 0.000 0.460 346 D N 3.256 123.731 120.400 0.126 0.000 2.558 346 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 346 D C -0.652 175.751 176.300 0.172 0.000 1.143 346 D CA 0.170 54.273 54.000 0.171 0.000 1.010 346 D CB -0.034 40.870 40.800 0.174 0.000 1.068 346 D HN 0.300 nan 8.370 nan 0.000 0.511 347 I N 2.314 122.972 120.570 0.146 0.000 2.365 347 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 347 I C 0.980 177.138 176.117 0.067 0.000 1.004 347 I CA -0.222 61.135 61.300 0.094 0.000 1.311 347 I CB 0.996 39.034 38.000 0.064 0.000 1.401 347 I HN 0.260 nan 8.210 nan 0.000 0.491 348 S N 5.910 121.651 115.700 0.069 0.000 2.819 348 S HA 0.515 4.985 4.470 -0.000 0.000 0.299 348 S C -0.811 173.830 174.600 0.068 0.000 1.192 348 S CA -1.051 57.179 58.200 0.050 0.000 0.847 348 S CB 2.017 65.242 63.200 0.041 0.000 1.224 348 S HN 0.637 nan 8.310 nan 0.000 0.537 349 N N 0.444 119.173 118.700 0.048 0.000 2.518 349 N HA 0.074 4.814 4.740 -0.000 0.000 0.283 349 N C 0.219 175.807 175.510 0.130 0.000 1.119 349 N CA -0.739 52.360 53.050 0.082 0.000 0.983 349 N CB 1.108 39.615 38.487 0.034 0.000 1.139 349 N HN 0.907 nan 8.380 nan 0.000 0.465 350 W N 2.078 123.371 121.300 -0.012 0.000 2.480 350 W HA 0.194 4.854 4.660 -0.000 0.000 0.299 350 W C 0.014 176.536 176.519 0.005 0.000 1.187 350 W CA 0.724 58.058 57.345 -0.019 0.000 1.347 350 W CB 0.109 29.541 29.460 -0.046 0.000 1.121 350 W HN 0.606 nan 8.180 nan 0.000 0.533 351 A N 1.269 124.197 122.820 0.180 0.000 2.286 351 A HA 0.450 4.770 4.320 -0.000 0.000 0.286 351 A C 0.684 178.317 177.584 0.081 0.000 1.097 351 A CA -0.190 51.950 52.037 0.173 0.000 0.821 351 A CB 0.686 19.834 19.000 0.246 0.000 1.076 351 A HN 0.392 nan 8.150 nan 0.000 0.490 352 R N -0.050 120.478 120.500 0.047 0.000 2.591 352 R HA 0.260 4.600 4.340 -0.000 0.000 0.288 352 R C -0.734 175.443 176.300 -0.205 0.000 0.947 352 R CA -0.210 55.850 56.100 -0.067 0.000 1.085 352 R CB 0.478 30.729 30.300 -0.082 0.000 1.618 352 R HN 0.534 nan 8.270 nan 0.000 0.524 353 L N 0.798 121.759 121.223 -0.437 0.000 2.318 353 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 353 L C -0.047 176.626 176.870 -0.327 0.000 1.008 353 L CA 0.130 54.578 54.840 -0.653 0.000 0.846 353 L CB 1.418 42.693 42.059 -1.307 0.000 1.220 353 L HN 0.454 nan 8.230 nan 0.000 0.423 354 G N 3.981 112.798 108.800 0.028 0.000 2.480 354 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.193 354 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.193 354 G C -0.121 174.860 174.900 0.136 0.000 1.004 354 G CA -0.491 44.712 45.100 0.172 0.000 0.696 354 G HN 0.491 nan 8.290 nan 0.000 0.478 355 K N 1.052 121.516 120.400 0.108 0.000 2.426 355 K HA 0.632 4.952 4.320 -0.000 0.000 0.251 355 K C 0.116 176.749 176.600 0.056 0.000 0.941 355 K CA -0.140 56.185 56.287 0.062 0.000 0.808 355 K CB 2.293 34.839 32.500 0.078 0.000 1.265 355 K HN 0.391 nan 8.250 nan 0.000 0.432 356 S N 0.847 116.557 115.700 0.017 0.000 2.593 356 S HA 0.043 4.513 4.470 -0.000 0.000 0.269 356 S C 0.854 175.506 174.600 0.087 0.000 1.334 356 S CA -0.192 58.033 58.200 0.042 0.000 1.015 356 S CB 0.924 64.142 63.200 0.032 0.000 0.912 356 S HN 0.603 nan 8.310 nan 0.000 0.541 357 E N 1.526 121.810 120.200 0.139 0.000 2.113 357 E HA -0.263 4.087 4.350 -0.000 0.000 0.210 357 E C 2.065 178.682 176.600 0.028 0.000 1.040 357 E CA 2.167 58.646 56.400 0.132 0.000 0.847 357 E CB -0.320 29.568 29.700 0.314 0.000 0.755 357 E HN 0.754 nan 8.360 nan 0.000 0.459 358 R N 0.959 121.560 120.500 0.169 0.000 2.115 358 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 358 R C 1.809 178.124 176.300 0.025 0.000 1.100 358 R CA 1.384 57.560 56.100 0.126 0.000 0.980 358 R CB -0.093 30.400 30.300 0.322 0.000 0.875 358 R HN 0.270 nan 8.270 nan 0.000 0.445 359 E N 0.696 120.922 120.200 0.043 0.000 2.110 359 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 359 E C 2.117 178.722 176.600 0.008 0.000 0.988 359 E CA 1.367 57.785 56.400 0.030 0.000 0.804 359 E CB -0.037 29.687 29.700 0.041 0.000 0.745 359 E HN 0.376 nan 8.360 nan 0.000 0.458 360 L N 0.296 121.511 121.223 -0.013 0.000 2.023 360 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 360 L C 2.486 179.307 176.870 -0.083 0.000 1.073 360 L CA 0.595 55.418 54.840 -0.028 0.000 0.745 360 L CB -0.407 41.635 42.059 -0.028 0.000 0.900 360 L HN 0.020 nan 8.230 nan 0.000 0.435 361 V N -0.202 119.595 119.914 -0.194 0.000 2.469 361 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 361 V C 2.419 178.438 176.094 -0.124 0.000 1.064 361 V CA 1.825 63.963 62.300 -0.271 0.000 1.066 361 V CB -0.573 30.861 31.823 -0.648 0.000 0.667 361 V HN 0.452 nan 8.190 nan 0.000 0.461 362 Q N 0.059 119.816 119.800 -0.071 0.000 2.083 362 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 362 Q C 2.101 178.111 176.000 0.016 0.000 0.969 362 Q CA 1.641 57.439 55.803 -0.009 0.000 0.838 362 Q CB -0.418 28.326 28.738 0.010 0.000 0.900 362 Q HN 0.443 nan 8.270 nan 0.000 0.436 363 V N 0.890 120.813 119.914 0.015 0.000 2.380 363 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 363 V C 2.224 178.340 176.094 0.037 0.000 1.063 363 V CA 1.686 64.005 62.300 0.032 0.000 1.055 363 V CB -0.657 31.192 31.823 0.042 0.000 0.657 363 V HN 0.478 nan 8.190 nan 0.000 0.455 364 L N -0.239 121.000 121.223 0.026 0.000 2.217 364 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 364 L C 2.302 179.225 176.870 0.088 0.000 1.107 364 L CA 1.580 56.442 54.840 0.037 0.000 0.783 364 L CB -0.201 41.863 42.059 0.008 0.000 0.919 364 L HN 0.244 nan 8.230 nan 0.000 0.442 365 V N 0.206 120.192 119.914 0.120 0.000 2.283 365 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 365 V C 2.182 178.377 176.094 0.168 0.000 1.039 365 V CA 1.801 64.240 62.300 0.232 0.000 1.016 365 V CB -0.585 31.324 31.823 0.145 0.000 0.650 365 V HN 0.357 nan 8.190 nan 0.000 0.449 366 D N 0.819 121.272 120.400 0.090 0.000 2.218 366 D HA -0.104 4.535 4.640 -0.000 0.000 0.204 366 D C 2.099 178.426 176.300 0.046 0.000 0.976 366 D CA 1.540 55.577 54.000 0.061 0.000 0.853 366 D CB -0.429 40.395 40.800 0.041 0.000 0.939 366 D HN 0.495 nan 8.370 nan 0.000 0.481 367 G N 0.452 109.278 108.800 0.043 0.000 2.395 367 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 367 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 367 G C 1.775 176.675 174.900 -0.000 0.000 1.177 367 G CA 0.307 45.419 45.100 0.020 0.000 0.794 367 G HN 0.237 nan 8.290 nan 0.000 0.532 368 V N 1.568 121.477 119.914 -0.008 0.000 2.594 368 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 368 V C 2.599 178.660 176.094 -0.056 0.000 1.069 368 V CA 1.537 63.772 62.300 -0.108 0.000 1.082 368 V CB -0.440 31.182 31.823 -0.334 0.000 0.680 368 V HN 0.267 nan 8.190 nan 0.000 0.469 369 N N 0.244 118.987 118.700 0.072 0.000 2.080 369 N HA -0.109 4.631 4.740 -0.000 0.000 0.189 369 N C 1.703 177.202 175.510 -0.019 0.000 1.036 369 N CA 1.362 54.456 53.050 0.073 0.000 0.846 369 N CB -0.424 38.120 38.487 0.095 0.000 1.015 369 N HN 0.412 nan 8.380 nan 0.000 0.423 370 L N 1.312 122.522 121.223 -0.021 0.000 2.093 370 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 370 L C 1.983 178.805 176.870 -0.080 0.000 1.085 370 L CA 1.165 55.978 54.840 -0.045 0.000 0.755 370 L CB -0.688 41.354 42.059 -0.028 0.000 0.904 370 L HN 0.122 nan 8.230 nan 0.000 0.435 371 L N -0.869 120.305 121.223 -0.081 0.000 1.970 371 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 371 L C 2.540 179.303 176.870 -0.177 0.000 1.071 371 L CA 1.897 56.671 54.840 -0.110 0.000 0.751 371 L CB -0.573 41.437 42.059 -0.082 0.000 0.889 371 L HN 0.242 nan 8.230 nan 0.000 0.432 372 I N -0.047 120.384 120.570 -0.233 0.000 2.151 372 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 372 I C 2.803 178.728 176.117 -0.320 0.000 1.080 372 I CA 1.478 62.534 61.300 -0.408 0.000 1.339 372 I CB -0.553 37.128 38.000 -0.532 0.000 1.039 372 I HN 0.256 nan 8.210 nan 0.000 0.409 373 A N -0.353 122.341 122.820 -0.210 0.000 1.940 373 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 373 A C 2.432 179.931 177.584 -0.141 0.000 1.176 373 A CA 1.997 53.942 52.037 -0.153 0.000 0.631 373 A CB -1.294 17.645 19.000 -0.103 0.000 0.814 373 A HN 0.584 nan 8.150 nan 0.000 0.446 374 C N -1.044 118.169 119.300 -0.146 0.000 2.425 374 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 374 C C 2.420 177.324 174.990 -0.144 0.000 1.280 374 C CA 1.264 60.191 59.018 -0.151 0.000 1.744 374 C CB -1.222 26.413 27.740 -0.176 0.000 1.989 374 C HN 0.759 nan 8.230 nan 0.000 0.491 375 D N 0.441 120.756 120.400 -0.141 0.000 2.117 375 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 375 D C 2.218 178.427 176.300 -0.152 0.000 0.987 375 D CA 1.209 55.157 54.000 -0.086 0.000 0.829 375 D CB -0.056 40.747 40.800 0.005 0.000 0.961 375 D HN 0.413 nan 8.370 nan 0.000 0.460 376 K N -0.046 120.272 120.400 -0.138 0.000 2.097 376 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 376 K C 2.055 178.561 176.600 -0.157 0.000 1.049 376 K CA 0.789 56.996 56.287 -0.134 0.000 0.933 376 K CB 0.093 32.539 32.500 -0.089 0.000 0.717 376 K HN 0.087 nan 8.250 nan 0.000 0.442 377 K N 1.037 121.358 120.400 -0.132 0.000 2.031 377 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 377 K C 2.212 178.745 176.600 -0.111 0.000 1.049 377 K CA 0.976 57.200 56.287 -0.105 0.000 0.939 377 K CB -0.395 32.053 32.500 -0.087 0.000 0.717 377 K HN 0.155 nan 8.250 nan 0.000 0.438 378 L N 1.035 122.191 121.223 -0.112 0.000 2.042 378 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 378 L C 2.601 179.344 176.870 -0.211 0.000 1.076 378 L CA 1.351 56.158 54.840 -0.055 0.000 0.749 378 L CB -0.443 41.654 42.059 0.065 0.000 0.893 378 L HN 0.319 nan 8.230 nan 0.000 0.432 379 E N 0.332 120.195 120.200 -0.562 0.000 2.110 379 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 379 E C 1.995 178.381 176.600 -0.357 0.000 0.988 379 E CA 1.181 57.024 56.400 -0.928 0.000 0.804 379 E CB 0.024 29.206 29.700 -0.862 0.000 0.745 379 E HN 0.471 nan 8.360 nan 0.000 0.458 380 A N -0.379 122.318 122.820 -0.206 0.000 2.251 380 A HA 0.273 4.593 4.320 -0.000 0.000 0.209 380 A C 1.545 179.099 177.584 -0.050 0.000 1.187 380 A CA 0.809 52.786 52.037 -0.101 0.000 0.823 380 A CB -0.186 18.767 19.000 -0.079 0.000 0.846 380 A HN 0.436 nan 8.150 nan 0.000 0.486 381 G N -1.177 107.601 108.800 -0.037 0.000 2.132 381 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 381 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 381 G C -0.030 174.874 174.900 0.007 0.000 1.000 381 G CA 0.356 45.461 45.100 0.009 0.000 0.693 381 G HN 0.605 nan 8.290 nan 0.000 0.515 382 Q N -0.130 119.664 119.800 -0.010 0.000 2.241 382 Q HA 0.686 5.026 4.340 -0.000 0.000 0.262 382 Q C 0.514 176.517 176.000 0.004 0.000 1.014 382 Q CA -0.092 55.706 55.803 -0.007 0.000 0.885 382 Q CB 1.552 30.275 28.738 -0.024 0.000 1.311 382 Q HN 0.606 nan 8.270 nan 0.000 0.461 383 S N 0.142 115.846 115.700 0.008 0.000 2.565 383 S HA 0.517 4.987 4.470 -0.000 0.000 0.290 383 S C 0.277 174.869 174.600 -0.013 0.000 1.150 383 S CA -0.766 57.448 58.200 0.022 0.000 1.058 383 S CB 0.493 63.718 63.200 0.041 0.000 1.032 383 S HN 0.663 nan 8.310 nan 0.000 0.510 384 I N -1.549 118.999 120.570 -0.037 0.000 3.569 384 I HA 0.443 4.613 4.170 -0.000 0.000 0.334 384 I C 0.608 176.680 176.117 -0.074 0.000 1.570 384 I CA -0.395 60.847 61.300 -0.097 0.000 1.082 384 I CB -0.057 37.818 38.000 -0.208 0.000 1.323 384 I HN 0.615 nan 8.210 nan 0.000 0.489 385 D N 2.862 123.259 120.400 -0.005 0.000 2.097 385 D HA -0.270 4.370 4.640 -0.000 0.000 0.195 385 D C 1.955 178.254 176.300 -0.001 0.000 0.989 385 D CA 2.242 56.255 54.000 0.021 0.000 0.827 385 D CB 0.225 41.048 40.800 0.039 0.000 0.966 385 D HN 0.621 nan 8.370 nan 0.000 0.456 386 D N -0.152 120.243 120.400 -0.008 0.000 2.310 386 D HA -0.163 4.477 4.640 -0.000 0.000 0.212 386 D C 1.789 178.076 176.300 -0.021 0.000 0.965 386 D CA 0.632 54.625 54.000 -0.011 0.000 0.879 386 D CB -0.279 40.515 40.800 -0.010 0.000 0.921 386 D HN 0.417 nan 8.370 nan 0.000 0.510 387 M N 0.076 119.655 119.600 -0.036 0.000 2.435 387 M HA 0.189 4.669 4.480 -0.000 0.000 0.265 387 M C 0.966 177.239 176.300 -0.044 0.000 1.104 387 M CA 0.061 55.334 55.300 -0.045 0.000 1.140 387 M CB 0.200 32.761 32.600 -0.065 0.000 1.372 387 M HN -0.168 nan 8.290 nan 0.000 0.456 388 I N 2.933 123.476 120.570 -0.045 0.000 2.598 388 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 388 I C -1.964 174.144 176.117 -0.016 0.000 1.140 388 I CA -1.635 59.646 61.300 -0.031 0.000 1.420 388 I CB 0.001 37.990 38.000 -0.018 0.000 1.387 388 I HN -0.139 nan 8.210 nan 0.000 0.553 389 P HA 0.052 nan 4.420 nan 0.000 0.266 389 P C -0.559 176.737 177.300 -0.007 0.000 1.195 389 P CA -0.172 62.923 63.100 -0.009 0.000 0.768 389 P CB 0.527 32.222 31.700 -0.009 0.000 0.838 390 K N 0.000 120.397 120.400 -0.006 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 390 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543