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 3gli_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 R N 2.973 123.353 120.500 -0.201 0.000 2.807 2 R HA 0.643 4.983 4.340 -0.002 0.000 0.276 2 R C -2.353 173.627 176.300 -0.532 0.000 0.979 2 R CA -0.427 55.460 56.100 -0.355 0.000 0.928 2 R CB 1.751 31.779 30.300 -0.454 0.000 1.191 2 R HN 0.740 nan 8.270 nan 0.000 0.471 3 W N 4.384 125.324 121.300 -0.600 0.000 2.361 3 W HA 0.376 5.035 4.660 -0.002 0.000 0.314 3 W C -1.505 174.621 176.519 -0.655 0.000 1.041 3 W CA -0.330 56.666 57.345 -0.583 0.000 1.241 3 W CB 0.841 30.063 29.460 -0.396 0.000 1.279 3 W HN 0.460 nan 8.180 nan 0.000 0.436 4 Y N 6.983 126.663 120.300 -1.033 0.000 2.361 4 Y HA 0.308 4.857 4.550 -0.002 0.000 0.332 4 Y C -1.307 173.429 175.900 -1.940 0.000 1.101 4 Y CA -2.860 54.298 58.100 -1.569 0.000 1.137 4 Y CB 0.766 37.885 38.460 -2.236 0.000 1.207 4 Y HN 0.323 nan 8.280 nan 0.000 0.463 5 P HA -0.119 nan 4.420 nan 0.000 0.223 5 P C 0.507 177.482 177.300 -0.541 0.000 1.151 5 P CA 1.222 63.881 63.100 -0.735 0.000 0.787 5 P CB -0.079 31.390 31.700 -0.384 0.000 0.788 6 W N -1.487 119.619 121.300 -0.323 0.000 3.310 6 W HA 0.284 4.943 4.660 -0.002 0.000 0.259 6 W C 0.867 177.225 176.519 -0.269 0.000 1.324 6 W CA -0.077 57.129 57.345 -0.232 0.000 1.636 6 W CB -1.526 27.838 29.460 -0.161 0.000 1.104 6 W HN -0.138 nan 8.180 nan 0.000 0.722 7 L N 0.334 121.174 121.223 -0.639 0.000 2.357 7 L HA 0.202 4.541 4.340 -0.002 0.000 0.211 7 L C 2.788 179.564 176.870 -0.156 0.000 1.075 7 L CA 0.139 54.686 54.840 -0.488 0.000 0.830 7 L CB -0.504 40.947 42.059 -1.013 0.000 0.996 7 L HN -0.128 nan 8.230 nan 0.000 0.467 8 R N 0.426 120.837 120.500 -0.149 0.000 2.159 8 R HA -0.232 4.107 4.340 -0.002 0.000 0.252 8 R C -0.580 175.809 176.300 0.149 0.000 1.144 8 R CA 2.395 58.607 56.100 0.187 0.000 0.961 8 R CB -1.401 28.997 30.300 0.164 0.000 0.877 8 R HN 0.338 nan 8.270 nan 0.000 0.444 9 P HA -0.037 nan 4.420 nan 0.000 0.214 9 P C 0.321 177.668 177.300 0.077 0.000 1.162 9 P CA 1.130 64.261 63.100 0.053 0.000 0.871 9 P CB 0.016 31.732 31.700 0.026 0.000 0.783 10 D N -0.930 119.533 120.400 0.105 0.000 2.123 10 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 10 D C 1.767 178.114 176.300 0.078 0.000 0.992 10 D CA 1.011 55.102 54.000 0.151 0.000 0.833 10 D CB -1.077 39.860 40.800 0.229 0.000 0.954 10 D HN 0.147 nan 8.370 nan 0.000 0.455 11 F N 1.672 121.604 119.950 -0.031 0.000 2.051 11 F HA -0.163 4.363 4.527 -0.002 0.000 0.296 11 F C 2.252 177.989 175.800 -0.105 0.000 1.122 11 F CA 1.561 59.530 58.000 -0.051 0.000 1.201 11 F CB -0.096 38.932 39.000 0.047 0.000 0.978 11 F HN -0.137 nan 8.300 nan 0.000 0.472 12 E N 0.237 120.392 120.200 -0.076 0.000 2.070 12 E HA -0.261 4.088 4.350 -0.002 0.000 0.197 12 E C 2.160 178.616 176.600 -0.240 0.000 1.004 12 E CA 1.516 57.714 56.400 -0.336 0.000 0.805 12 E CB -0.132 29.434 29.700 -0.224 0.000 0.744 12 E HN 0.275 nan 8.360 nan 0.000 0.451 13 K N 0.671 121.004 120.400 -0.111 0.000 2.009 13 K HA -0.137 4.182 4.320 -0.002 0.000 0.210 13 K C 2.269 178.807 176.600 -0.104 0.000 1.049 13 K CA 0.980 57.232 56.287 -0.059 0.000 0.929 13 K CB -0.711 31.800 32.500 0.019 0.000 0.714 13 K HN 0.212 nan 8.250 nan 0.000 0.440 14 L N 0.688 121.818 121.223 -0.155 0.000 2.012 14 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 14 L C 2.462 179.258 176.870 -0.122 0.000 1.073 14 L CA 0.979 55.729 54.840 -0.150 0.000 0.748 14 L CB -0.569 41.380 42.059 -0.184 0.000 0.891 14 L HN -0.081 nan 8.230 nan 0.000 0.431 15 V N 0.036 119.743 119.914 -0.345 0.000 2.407 15 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 15 V C 2.753 178.722 176.094 -0.209 0.000 1.055 15 V CA 1.618 63.673 62.300 -0.408 0.000 1.049 15 V CB -0.848 30.466 31.823 -0.849 0.000 0.662 15 V HN 0.485 nan 8.190 nan 0.000 0.455 16 A N 1.094 123.831 122.820 -0.138 0.000 1.873 16 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 16 A C 2.579 180.121 177.584 -0.069 0.000 1.193 16 A CA 2.860 54.859 52.037 -0.064 0.000 0.629 16 A CB -1.058 17.927 19.000 -0.024 0.000 0.826 16 A HN 0.701 nan 8.150 nan 0.000 0.447 17 S N -1.056 114.582 115.700 -0.102 0.000 2.365 17 S HA -0.272 4.197 4.470 -0.002 0.000 0.225 17 S C 1.891 176.393 174.600 -0.163 0.000 1.039 17 S CA 1.760 59.874 58.200 -0.144 0.000 1.033 17 S CB -1.004 62.070 63.200 -0.209 0.000 0.887 17 S HN 0.545 nan 8.310 nan 0.000 0.447 18 Y N 2.176 122.419 120.300 -0.095 0.000 2.128 18 Y HA -0.098 4.451 4.550 -0.002 0.000 0.284 18 Y C 3.055 178.936 175.900 -0.031 0.000 1.154 18 Y CA 1.564 59.595 58.100 -0.115 0.000 1.149 18 Y CB -0.796 37.586 38.460 -0.130 0.000 0.976 18 Y HN 0.335 nan 8.280 nan 0.000 0.505 19 Q N -0.735 119.134 119.800 0.114 0.000 2.181 19 Q HA -0.197 4.142 4.340 -0.002 0.000 0.205 19 Q C 2.441 178.477 176.000 0.061 0.000 0.980 19 Q CA 1.121 56.987 55.803 0.104 0.000 0.862 19 Q CB -0.303 28.421 28.738 -0.024 0.000 0.905 19 Q HN 0.542 nan 8.270 nan 0.000 0.429 20 A N -0.337 122.499 122.820 0.026 0.000 2.019 20 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 20 A C 1.733 179.346 177.584 0.048 0.000 1.164 20 A CA 1.517 53.568 52.037 0.023 0.000 0.644 20 A CB -0.463 18.540 19.000 0.005 0.000 0.805 20 A HN 0.538 nan 8.150 nan 0.000 0.449 21 G N -1.483 107.356 108.800 0.066 0.000 2.195 21 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.224 21 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.224 21 G C 0.745 175.721 174.900 0.127 0.000 0.990 21 G CA 0.304 45.468 45.100 0.107 0.000 0.639 21 G HN 0.607 nan 8.290 nan 0.000 0.514 22 R N 0.976 121.513 120.500 0.062 0.000 2.515 22 R HA 0.431 4.770 4.340 -0.002 0.000 0.294 22 R C 1.322 177.621 176.300 -0.001 0.000 1.021 22 R CA 0.133 56.266 56.100 0.055 0.000 1.081 22 R CB 0.548 30.865 30.300 0.029 0.000 1.263 22 R HN 0.378 nan 8.270 nan 0.000 0.557 23 G N 0.447 109.195 108.800 -0.088 0.000 2.594 23 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.243 23 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.243 23 G C -0.704 174.221 174.900 0.042 0.000 1.229 23 G CA -0.291 44.584 45.100 -0.375 0.000 0.843 23 G HN 0.217 nan 8.290 nan 0.000 0.578 24 H N 0.225 119.242 119.070 -0.087 0.000 2.525 24 H HA 0.114 4.669 4.556 -0.002 0.000 0.339 24 H C 1.397 176.914 175.328 0.315 0.000 1.109 24 H CA -0.245 55.856 56.048 0.088 0.000 1.352 24 H CB 0.908 30.647 29.762 -0.038 0.000 1.461 24 H HN 0.800 nan 8.280 nan 0.000 0.533 25 H N 2.415 121.716 119.070 0.385 0.000 2.502 25 H HA 0.162 4.717 4.556 -0.002 0.000 0.283 25 H C -0.285 175.304 175.328 0.436 0.000 1.015 25 H CA 0.518 56.814 56.048 0.415 0.000 1.298 25 H CB 0.406 30.147 29.762 -0.034 0.000 1.411 25 H HN 0.376 nan 8.280 nan 0.000 0.556 26 A N 2.461 125.442 122.820 0.269 0.000 2.644 26 A HA 0.417 4.736 4.320 -0.002 0.000 0.343 26 A C -0.802 176.883 177.584 0.169 0.000 1.324 26 A CA -0.607 51.591 52.037 0.269 0.000 0.846 26 A CB 0.277 19.375 19.000 0.163 0.000 1.128 26 A HN 0.242 nan 8.150 nan 0.000 0.484 27 L N 2.196 123.544 121.223 0.209 0.000 2.350 27 L HA 0.638 4.977 4.340 -0.002 0.000 0.275 27 L C -0.595 176.429 176.870 0.258 0.000 1.099 27 L CA -0.513 54.470 54.840 0.238 0.000 0.808 27 L CB 1.445 43.788 42.059 0.474 0.000 1.149 27 L HN 0.568 nan 8.230 nan 0.000 0.442 28 L N 6.210 127.553 121.223 0.200 0.000 2.345 28 L HA 0.555 4.894 4.340 -0.002 0.000 0.274 28 L C -0.927 176.090 176.870 0.245 0.000 0.999 28 L CA -0.030 54.937 54.840 0.212 0.000 0.849 28 L CB 0.929 43.065 42.059 0.128 0.000 1.220 28 L HN 0.490 nan 8.230 nan 0.000 0.422 29 I N 4.760 125.507 120.570 0.295 0.000 2.365 29 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 29 I C -0.041 176.235 176.117 0.265 0.000 1.004 29 I CA -0.336 61.148 61.300 0.306 0.000 1.311 29 I CB 1.370 39.553 38.000 0.306 0.000 1.401 29 I HN 0.679 nan 8.210 nan 0.000 0.491 30 Q N 6.569 126.529 119.800 0.268 0.000 2.307 30 Q HA 0.840 5.179 4.340 -0.002 0.000 0.262 30 Q C -1.270 174.917 176.000 0.311 0.000 0.961 30 Q CA -0.792 55.156 55.803 0.241 0.000 0.882 30 Q CB 2.269 31.105 28.738 0.164 0.000 1.264 30 Q HN 0.695 nan 8.270 nan 0.000 0.446 31 A N 3.229 126.198 122.820 0.248 0.000 2.606 31 A HA 0.565 4.884 4.320 -0.002 0.000 0.293 31 A C -1.127 176.566 177.584 0.180 0.000 1.082 31 A CA -0.991 51.187 52.037 0.236 0.000 0.685 31 A CB 1.183 20.310 19.000 0.212 0.000 1.284 31 A HN 0.767 nan 8.150 nan 0.000 0.408 32 L N 2.080 123.395 121.223 0.154 0.000 2.464 32 L HA 0.335 4.674 4.340 -0.002 0.000 0.264 32 L C -1.646 175.297 176.870 0.122 0.000 1.199 32 L CA -1.613 53.294 54.840 0.112 0.000 0.818 32 L CB 0.404 42.509 42.059 0.078 0.000 1.102 32 L HN 0.527 nan 8.230 nan 0.000 0.473 33 P HA -0.026 nan 4.420 nan 0.000 0.270 33 P C 0.728 178.111 177.300 0.138 0.000 1.227 33 P CA 0.612 63.791 63.100 0.132 0.000 0.788 33 P CB 0.551 32.316 31.700 0.108 0.000 0.926 34 G N 0.582 109.491 108.800 0.183 0.000 2.353 34 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.258 34 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.258 34 G C 1.123 176.143 174.900 0.199 0.000 1.013 34 G CA 0.527 45.747 45.100 0.199 0.000 0.622 34 G HN 0.423 nan 8.290 nan 0.000 0.535 35 M N 0.881 120.592 119.600 0.184 0.000 2.539 35 M HA 0.153 4.632 4.480 -0.002 0.000 0.261 35 M C 2.004 178.575 176.300 0.451 0.000 1.069 35 M CA 1.621 57.057 55.300 0.228 0.000 1.081 35 M CB -1.430 31.260 32.600 0.151 0.000 1.412 35 M HN 1.572 nan 8.290 nan 0.000 0.482 36 G N 1.823 110.899 108.800 0.460 0.000 2.248 36 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.263 36 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.263 36 G C 0.451 175.484 174.900 0.221 0.000 1.082 36 G CA 0.572 45.923 45.100 0.418 0.000 0.863 36 G HN 0.608 nan 8.290 nan 0.000 0.495 37 D N 0.884 121.424 120.400 0.233 0.000 2.117 37 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 37 D C 1.772 178.164 176.300 0.153 0.000 0.987 37 D CA 1.465 55.584 54.000 0.199 0.000 0.829 37 D CB -0.475 40.472 40.800 0.245 0.000 0.961 37 D HN 0.457 nan 8.370 nan 0.000 0.460 38 D N 2.354 122.874 120.400 0.200 0.000 2.133 38 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 38 D C 2.106 178.377 176.300 -0.049 0.000 0.997 38 D CA 1.994 56.084 54.000 0.149 0.000 0.840 38 D CB -0.768 40.235 40.800 0.339 0.000 0.947 38 D HN 0.372 nan 8.370 nan 0.000 0.452 39 A N 0.140 122.970 122.820 0.018 0.000 1.969 39 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 39 A C 2.272 179.926 177.584 0.117 0.000 1.169 39 A CA 1.243 53.315 52.037 0.058 0.000 0.635 39 A CB -0.767 18.271 19.000 0.063 0.000 0.810 39 A HN 0.294 nan 8.150 nan 0.000 0.445 40 L N -0.008 121.251 121.223 0.060 0.000 2.056 40 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 40 L C 2.223 179.052 176.870 -0.067 0.000 1.078 40 L CA 1.559 56.449 54.840 0.083 0.000 0.749 40 L CB -0.270 41.829 42.059 0.066 0.000 0.901 40 L HN 0.413 nan 8.230 nan 0.000 0.433 41 I N -1.527 118.916 120.570 -0.211 0.000 2.142 41 I HA -0.337 3.832 4.170 -0.002 0.000 0.240 41 I C 2.449 178.255 176.117 -0.519 0.000 1.078 41 I CA 1.785 62.764 61.300 -0.534 0.000 1.343 41 I CB -0.776 36.820 38.000 -0.674 0.000 1.046 41 I HN 0.311 nan 8.210 nan 0.000 0.405 42 Y N 1.978 121.969 120.300 -0.515 0.000 2.081 42 Y HA -0.338 4.211 4.550 -0.002 0.000 0.280 42 Y C 2.690 178.422 175.900 -0.280 0.000 1.163 42 Y CA 1.839 59.703 58.100 -0.392 0.000 1.135 42 Y CB -0.487 37.787 38.460 -0.310 0.000 0.970 42 Y HN 0.151 nan 8.280 nan 0.000 0.498 43 A N -0.076 122.690 122.820 -0.091 0.000 1.917 43 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 43 A C 2.263 179.846 177.584 -0.003 0.000 1.182 43 A CA 2.171 54.142 52.037 -0.110 0.000 0.633 43 A CB -1.200 17.694 19.000 -0.177 0.000 0.819 43 A HN 0.565 nan 8.150 nan 0.000 0.448 44 L N -0.845 120.317 121.223 -0.103 0.000 2.156 44 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 44 L C 2.835 179.525 176.870 -0.300 0.000 1.095 44 L CA 1.140 55.839 54.840 -0.236 0.000 0.770 44 L CB -0.316 41.418 42.059 -0.542 0.000 0.914 44 L HN 0.309 nan 8.230 nan 0.000 0.439 45 S N -0.410 115.049 115.700 -0.401 0.000 2.343 45 S HA -0.139 4.330 4.470 -0.002 0.000 0.219 45 S C 2.064 176.447 174.600 -0.362 0.000 1.033 45 S CA 0.969 58.993 58.200 -0.293 0.000 1.014 45 S CB -0.225 62.799 63.200 -0.294 0.000 0.915 45 S HN 0.302 nan 8.310 nan 0.000 0.435 46 R N 0.193 120.391 120.500 -0.504 0.000 2.154 46 R HA -0.135 4.204 4.340 -0.002 0.000 0.248 46 R C 2.044 178.212 176.300 -0.220 0.000 1.155 46 R CA 1.364 57.209 56.100 -0.426 0.000 0.979 46 R CB -0.942 29.111 30.300 -0.412 0.000 0.869 46 R HN 0.583 nan 8.270 nan 0.000 0.452 47 Y N 1.243 121.396 120.300 -0.244 0.000 2.200 47 Y HA -0.105 4.444 4.550 -0.002 0.000 0.290 47 Y C 2.129 177.910 175.900 -0.198 0.000 1.137 47 Y CA 1.239 59.233 58.100 -0.176 0.000 1.163 47 Y CB -0.301 38.070 38.460 -0.149 0.000 0.988 47 Y HN -0.091 nan 8.280 nan 0.000 0.518 48 L N -0.148 120.859 121.223 -0.360 0.000 2.044 48 L HA -0.146 4.193 4.340 -0.002 0.000 0.205 48 L C 1.468 178.159 176.870 -0.298 0.000 1.075 48 L CA 0.963 55.558 54.840 -0.407 0.000 0.747 48 L CB -0.705 41.188 42.059 -0.276 0.000 0.903 48 L HN 0.173 nan 8.230 nan 0.000 0.435 49 L N 0.100 121.159 121.223 -0.274 0.000 2.930 49 L HA 0.025 4.364 4.340 -0.002 0.000 0.250 49 L C -0.011 176.728 176.870 -0.219 0.000 1.320 49 L CA -0.302 54.374 54.840 -0.273 0.000 1.163 49 L CB -0.636 41.120 42.059 -0.506 0.000 1.542 49 L HN 0.229 nan 8.230 nan 0.000 0.428 50 C N 0.383 119.540 119.300 -0.238 0.000 2.322 50 C HA 0.262 4.721 4.460 -0.002 0.000 0.324 50 C C 1.414 176.309 174.990 -0.159 0.000 1.249 50 C CA -0.451 58.452 59.018 -0.192 0.000 1.453 50 C CB 1.241 28.851 27.740 -0.217 0.000 2.145 50 C HN 0.649 nan 8.230 nan 0.000 0.466 51 Q N 1.492 121.241 119.800 -0.085 0.000 2.398 51 Q HA 0.001 4.340 4.340 -0.002 0.000 0.204 51 Q C 0.811 176.783 176.000 -0.046 0.000 0.932 51 Q CA 0.734 56.504 55.803 -0.054 0.000 0.916 51 Q CB 0.326 29.051 28.738 -0.021 0.000 1.024 51 Q HN 0.684 nan 8.270 nan 0.000 0.504 52 Q N 0.184 119.959 119.800 -0.043 0.000 2.227 52 Q HA 0.209 4.548 4.340 -0.002 0.000 0.332 52 Q C -2.547 173.443 176.000 -0.017 0.000 0.878 52 Q CA -1.838 53.952 55.803 -0.022 0.000 1.120 52 Q CB 0.742 29.480 28.738 -0.001 0.000 1.315 52 Q HN 0.029 nan 8.270 nan 0.000 0.414 53 P HA -0.020 nan 4.420 nan 0.000 0.269 53 P C -0.778 176.542 177.300 0.033 0.000 1.217 53 P CA 0.243 63.344 63.100 0.001 0.000 0.783 53 P CB 0.544 32.241 31.700 -0.004 0.000 0.898 54 Q N 1.068 120.900 119.800 0.054 0.000 2.788 54 Q HA 0.438 4.777 4.340 -0.002 0.000 0.285 54 Q C 0.755 176.778 176.000 0.037 0.000 1.063 54 Q CA -0.157 55.669 55.803 0.038 0.000 0.958 54 Q CB 0.526 29.284 28.738 0.032 0.000 1.211 54 Q HN 0.804 nan 8.270 nan 0.000 0.478 55 G N 0.578 109.390 108.800 0.021 0.000 2.514 55 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.265 55 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.265 55 G C 0.296 175.175 174.900 -0.035 0.000 1.150 55 G CA 0.396 45.465 45.100 -0.052 0.000 0.959 55 G HN 0.739 nan 8.290 nan 0.000 0.556 56 H N 1.736 120.808 119.070 0.002 0.000 2.491 56 H HA 0.151 4.706 4.556 -0.002 0.000 0.290 56 H C 1.419 176.797 175.328 0.085 0.000 1.050 56 H CA 1.369 57.398 56.048 -0.032 0.000 1.309 56 H CB 0.023 29.824 29.762 0.066 0.000 1.392 56 H HN 0.385 nan 8.280 nan 0.000 0.554 57 K N 0.719 121.224 120.400 0.174 0.000 2.090 57 K HA 0.256 4.575 4.320 -0.002 0.000 0.249 57 K C -0.007 176.650 176.600 0.094 0.000 0.995 57 K CA -0.548 55.794 56.287 0.091 0.000 0.914 57 K CB 1.539 34.049 32.500 0.017 0.000 1.057 57 K HN 0.007 nan 8.250 nan 0.000 0.462 58 S N -0.156 115.552 115.700 0.013 0.000 2.442 58 S HA 0.101 4.570 4.470 -0.002 0.000 0.297 58 S C 1.367 175.938 174.600 -0.048 0.000 1.131 58 S CA -0.975 57.210 58.200 -0.024 0.000 1.092 58 S CB 0.396 63.547 63.200 -0.082 0.000 0.998 58 S HN 0.853 nan 8.310 nan 0.000 0.478 59 C N 2.419 121.706 119.300 -0.022 0.000 2.376 59 C HA 0.278 4.737 4.460 -0.002 0.000 0.275 59 C C 2.414 177.322 174.990 -0.137 0.000 1.200 59 C CA 0.984 60.016 59.018 0.022 0.000 1.756 59 C CB -2.159 25.640 27.740 0.099 0.000 2.050 59 C HN 1.793 nan 8.230 nan 0.000 0.460 60 G N -0.003 108.655 108.800 -0.236 0.000 2.308 60 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.221 60 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.221 60 G C 0.490 175.119 174.900 -0.451 0.000 1.032 60 G CA 0.672 45.505 45.100 -0.445 0.000 0.623 60 G HN 0.743 nan 8.290 nan 0.000 0.506 61 H N 0.382 119.434 119.070 -0.031 0.000 2.622 61 H HA 0.425 4.980 4.556 -0.002 0.000 0.269 61 H C 1.900 177.214 175.328 -0.024 0.000 0.977 61 H CA 0.177 56.210 56.048 -0.025 0.000 1.179 61 H CB -0.283 29.465 29.762 -0.023 0.000 1.458 61 H HN 0.842 nan 8.280 nan 0.000 0.531 62 C N 0.501 119.836 119.300 0.058 0.000 2.604 62 C HA 0.279 4.738 4.460 -0.002 0.000 0.396 62 C C 1.940 176.934 174.990 0.007 0.000 1.282 62 C CA -0.870 58.164 59.018 0.027 0.000 2.292 62 C CB 1.521 29.266 27.740 0.008 0.000 2.633 62 C HN 0.519 nan 8.230 nan 0.000 0.620 63 R N 1.636 122.138 120.500 0.004 0.000 2.139 63 R HA -0.065 4.274 4.340 -0.002 0.000 0.243 63 R C 2.334 178.630 176.300 -0.006 0.000 1.145 63 R CA 1.782 57.879 56.100 -0.007 0.000 0.976 63 R CB -0.805 29.487 30.300 -0.013 0.000 0.866 63 R HN 1.022 nan 8.270 nan 0.000 0.449 64 G N 0.648 109.456 108.800 0.014 0.000 2.459 64 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 64 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 64 G C 1.455 176.397 174.900 0.070 0.000 1.183 64 G CA 1.074 46.218 45.100 0.074 0.000 0.776 64 G HN 0.359 nan 8.290 nan 0.000 0.552 65 C N 0.204 119.494 119.300 -0.016 0.000 2.464 65 C HA 0.084 4.543 4.460 -0.002 0.000 0.278 65 C C 2.907 177.863 174.990 -0.056 0.000 1.375 65 C CA 0.458 59.435 59.018 -0.068 0.000 1.761 65 C CB -0.761 26.914 27.740 -0.108 0.000 1.944 65 C HN 0.519 nan 8.230 nan 0.000 0.509 66 Q N 0.811 120.587 119.800 -0.041 0.000 2.014 66 Q HA -0.231 4.108 4.340 -0.002 0.000 0.207 66 Q C 2.236 178.226 176.000 -0.017 0.000 0.993 66 Q CA 1.505 57.287 55.803 -0.035 0.000 0.850 66 Q CB -0.472 28.251 28.738 -0.024 0.000 0.916 66 Q HN 0.633 nan 8.270 nan 0.000 0.417 67 L N -0.105 121.116 121.223 -0.003 0.000 2.089 67 L HA -0.259 4.080 4.340 -0.002 0.000 0.213 67 L C 2.609 179.502 176.870 0.039 0.000 1.079 67 L CA 1.276 56.122 54.840 0.011 0.000 0.758 67 L CB -0.264 41.780 42.059 -0.025 0.000 0.891 67 L HN 0.366 nan 8.230 nan 0.000 0.433 68 M N -0.754 118.858 119.600 0.020 0.000 2.200 68 M HA -0.177 4.302 4.480 -0.002 0.000 0.265 68 M C 2.139 178.416 176.300 -0.037 0.000 1.066 68 M CA 1.654 56.903 55.300 -0.086 0.000 1.127 68 M CB -0.106 32.346 32.600 -0.247 0.000 1.379 68 M HN 0.093 nan 8.290 nan 0.000 0.420 69 Q N -0.034 119.754 119.800 -0.020 0.000 2.084 69 Q HA 0.001 4.340 4.340 -0.002 0.000 0.202 69 Q C 0.998 177.012 176.000 0.023 0.000 0.978 69 Q CA 1.468 57.276 55.803 0.008 0.000 0.844 69 Q CB -0.317 28.405 28.738 -0.027 0.000 0.898 69 Q HN 0.639 nan 8.270 nan 0.000 0.426 70 A N 0.011 122.842 122.820 0.019 0.000 3.105 70 A HA 0.461 4.780 4.320 -0.002 0.000 0.272 70 A C 1.168 178.784 177.584 0.053 0.000 1.466 70 A CA 0.471 52.525 52.037 0.029 0.000 1.101 70 A CB -1.031 17.978 19.000 0.016 0.000 1.065 70 A HN 0.459 nan 8.150 nan 0.000 0.643 71 G N 0.253 109.101 108.800 0.079 0.000 4.843 71 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.229 71 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.229 71 G C 1.101 176.089 174.900 0.146 0.000 1.384 71 G CA 1.108 46.283 45.100 0.125 0.000 1.133 71 G HN 1.254 nan 8.290 nan 0.000 0.741 72 T N 2.381 117.000 114.554 0.107 0.000 3.781 72 T HA 0.373 4.723 4.350 -0.002 0.000 0.286 72 T C 0.020 174.775 174.700 0.092 0.000 1.277 72 T CA 0.035 62.199 62.100 0.106 0.000 1.136 72 T CB -0.644 68.264 68.868 0.065 0.000 1.202 72 T HN 0.520 nan 8.240 nan 0.000 0.884 73 H N 5.534 124.629 119.070 0.042 0.000 2.640 73 H HA 0.293 4.848 4.556 -0.002 0.000 0.297 73 H C -1.949 173.376 175.328 -0.005 0.000 1.073 73 H CA -2.247 53.801 56.048 -0.001 0.000 1.305 73 H CB 2.012 31.738 29.762 -0.059 0.000 1.404 73 H HN 0.315 nan 8.280 nan 0.000 0.459 74 P HA -0.126 nan 4.420 nan 0.000 0.221 74 P C 0.023 177.291 177.300 -0.053 0.000 1.141 74 P CA 1.251 64.331 63.100 -0.033 0.000 0.794 74 P CB 0.390 32.035 31.700 -0.092 0.000 0.764 75 D N -3.180 117.274 120.400 0.090 0.000 2.623 75 D HA 0.099 4.738 4.640 -0.002 0.000 0.252 75 D C -0.570 175.552 176.300 -0.297 0.000 1.294 75 D CA -0.229 53.703 54.000 -0.113 0.000 0.824 75 D CB -0.049 40.854 40.800 0.172 0.000 1.070 75 D HN 0.183 nan 8.370 nan 0.000 0.487 76 Y N 1.457 121.433 120.300 -0.541 0.000 2.526 76 Y HA 0.292 4.841 4.550 -0.002 0.000 0.328 76 Y C -1.668 174.053 175.900 -0.300 0.000 0.995 76 Y CA -1.048 56.849 58.100 -0.340 0.000 1.304 76 Y CB -0.039 38.329 38.460 -0.154 0.000 1.096 76 Y HN -0.214 nan 8.280 nan 0.000 0.499 77 Y N 2.828 122.997 120.300 -0.218 0.000 2.323 77 Y HA 0.542 5.091 4.550 -0.002 0.000 0.331 77 Y C 0.339 176.100 175.900 -0.231 0.000 1.092 77 Y CA -0.958 57.047 58.100 -0.158 0.000 1.150 77 Y CB 1.803 40.236 38.460 -0.045 0.000 1.200 77 Y HN 0.407 nan 8.280 nan 0.000 0.472 78 T N 5.133 119.693 114.554 0.009 0.000 2.864 78 T HA 0.365 4.714 4.350 -0.002 0.000 0.310 78 T C -0.215 174.459 174.700 -0.042 0.000 1.040 78 T CA -0.617 61.465 62.100 -0.030 0.000 0.977 78 T CB -0.035 68.833 68.868 -0.001 0.000 0.976 78 T HN 0.426 nan 8.240 nan 0.000 0.459 79 L N 3.703 124.888 121.223 -0.064 0.000 2.404 79 L HA 0.537 4.876 4.340 -0.002 0.000 0.277 79 L C 0.716 177.490 176.870 -0.160 0.000 1.184 79 L CA -0.318 54.480 54.840 -0.070 0.000 1.013 79 L CB -0.349 41.703 42.059 -0.010 0.000 1.318 79 L HN 0.651 nan 8.230 nan 0.000 0.435 80 A N 4.901 127.636 122.820 -0.141 0.000 2.347 80 A HA 0.965 5.284 4.320 -0.002 0.000 0.301 80 A C -2.609 174.933 177.584 -0.069 0.000 1.163 80 A CA -1.519 50.434 52.037 -0.141 0.000 0.860 80 A CB 0.972 19.871 19.000 -0.168 0.000 1.367 80 A HN 0.307 nan 8.150 nan 0.000 0.461 81 P HA 0.333 nan 4.420 nan 0.000 0.282 81 P C -0.592 176.699 177.300 -0.016 0.000 1.249 81 P CA -0.495 62.589 63.100 -0.027 0.000 0.806 81 P CB 0.499 32.187 31.700 -0.020 0.000 0.984 82 E N 1.679 121.874 120.200 -0.008 0.000 2.516 82 E HA -0.112 4.237 4.350 -0.002 0.000 0.270 82 E C 1.261 177.862 176.600 0.002 0.000 1.130 82 E CA 0.392 56.792 56.400 -0.001 0.000 1.023 82 E CB 0.327 30.027 29.700 0.001 0.000 1.004 82 E HN 0.392 nan 8.360 nan 0.000 0.463 83 K N 0.959 121.363 120.400 0.007 0.000 1.978 83 K HA -0.150 4.169 4.320 -0.002 0.000 0.214 83 K C 1.896 178.500 176.600 0.007 0.000 1.049 83 K CA 1.665 57.958 56.287 0.009 0.000 0.939 83 K CB -0.568 31.940 32.500 0.013 0.000 0.721 83 K HN 0.657 nan 8.250 nan 0.000 0.441 84 G N 2.120 110.923 108.800 0.005 0.000 2.509 84 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.218 84 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.218 84 G C 0.637 175.538 174.900 0.000 0.000 1.124 84 G CA 0.541 45.643 45.100 0.003 0.000 0.776 84 G HN 0.212 nan 8.290 nan 0.000 0.547 85 K N -0.221 120.179 120.400 -0.000 0.000 2.288 85 K HA 0.308 4.627 4.320 -0.002 0.000 0.234 85 K C -0.034 176.565 176.600 -0.002 0.000 1.037 85 K CA -0.621 55.665 56.287 -0.002 0.000 0.914 85 K CB 0.921 33.419 32.500 -0.003 0.000 1.197 85 K HN 0.134 nan 8.250 nan 0.000 0.471 86 N N -0.994 117.704 118.700 -0.003 0.000 2.184 86 N HA -0.011 4.728 4.740 -0.002 0.000 0.234 86 N C -0.567 174.941 175.510 -0.004 0.000 1.282 86 N CA -0.319 52.730 53.050 -0.002 0.000 0.877 86 N CB 0.377 38.864 38.487 -0.001 0.000 1.184 86 N HN 0.542 nan 8.380 nan 0.000 0.510 87 T N -1.921 112.630 114.554 -0.005 0.000 2.927 87 T HA 0.673 5.022 4.350 -0.002 0.000 0.286 87 T C -0.601 174.094 174.700 -0.009 0.000 1.040 87 T CA -0.926 61.170 62.100 -0.006 0.000 1.010 87 T CB 1.907 70.772 68.868 -0.004 0.000 1.177 87 T HN 0.061 nan 8.240 nan 0.000 0.546 88 L N 1.235 122.453 121.223 -0.010 0.000 2.442 88 L HA 0.695 5.034 4.340 -0.002 0.000 0.261 88 L C 0.202 177.066 176.870 -0.010 0.000 1.000 88 L CA -0.068 54.764 54.840 -0.013 0.000 0.882 88 L CB 0.747 42.794 42.059 -0.019 0.000 1.207 88 L HN 1.049 nan 8.230 nan 0.000 0.443 89 G N 1.876 110.671 108.800 -0.008 0.000 2.539 89 G HA2 0.335 4.294 3.960 -0.002 0.000 0.258 89 G HA3 0.335 4.294 3.960 -0.002 0.000 0.258 89 G C 0.725 175.620 174.900 -0.007 0.000 1.202 89 G CA 0.075 45.171 45.100 -0.007 0.000 0.851 89 G HN 0.549 nan 8.290 nan 0.000 0.556 90 V N 0.344 120.254 119.914 -0.007 0.000 2.295 90 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 90 V C 2.308 178.396 176.094 -0.009 0.000 1.049 90 V CA 2.728 65.023 62.300 -0.008 0.000 1.024 90 V CB -0.546 31.271 31.823 -0.008 0.000 0.648 90 V HN 0.708 nan 8.190 nan 0.000 0.447 91 D N 0.593 120.988 120.400 -0.008 0.000 2.126 91 D HA -0.195 4.444 4.640 -0.002 0.000 0.190 91 D C 2.206 178.500 176.300 -0.011 0.000 1.001 91 D CA 2.042 56.036 54.000 -0.009 0.000 0.841 91 D CB -0.516 40.281 40.800 -0.006 0.000 0.949 91 D HN 0.578 nan 8.370 nan 0.000 0.446 92 A N 0.288 123.103 122.820 -0.009 0.000 2.024 92 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 92 A C 2.515 180.091 177.584 -0.013 0.000 1.164 92 A CA 1.121 53.153 52.037 -0.009 0.000 0.643 92 A CB -0.551 18.446 19.000 -0.006 0.000 0.806 92 A HN 0.187 nan 8.150 nan 0.000 0.451 93 V N -0.424 119.484 119.914 -0.010 0.000 2.548 93 V HA -0.158 3.961 4.120 -0.002 0.000 0.249 93 V C 2.543 178.628 176.094 -0.016 0.000 1.055 93 V CA 1.791 64.088 62.300 -0.005 0.000 1.065 93 V CB -0.629 31.192 31.823 -0.003 0.000 0.681 93 V HN 0.524 nan 8.190 nan 0.000 0.462 94 R N -0.344 120.144 120.500 -0.021 0.000 2.148 94 R HA -0.103 4.236 4.340 -0.002 0.000 0.223 94 R C 2.171 178.445 176.300 -0.043 0.000 1.088 94 R CA 1.093 57.177 56.100 -0.026 0.000 0.985 94 R CB -0.085 30.203 30.300 -0.020 0.000 0.880 94 R HN 0.636 nan 8.270 nan 0.000 0.451 95 E N 0.045 120.215 120.200 -0.051 0.000 2.072 95 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 95 E C 2.014 178.527 176.600 -0.145 0.000 0.985 95 E CA 1.309 57.664 56.400 -0.075 0.000 0.801 95 E CB 0.081 29.746 29.700 -0.059 0.000 0.750 95 E HN 0.092 nan 8.360 nan 0.000 0.452 96 V N 1.735 121.554 119.914 -0.157 0.000 2.307 96 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 96 V C 2.736 178.722 176.094 -0.181 0.000 1.045 96 V CA 2.207 64.344 62.300 -0.272 0.000 1.024 96 V CB -1.350 30.389 31.823 -0.140 0.000 0.651 96 V HN 0.457 nan 8.190 nan 0.000 0.449 97 T N -1.145 113.373 114.554 -0.061 0.000 2.759 97 T HA -0.256 4.093 4.350 -0.002 0.000 0.269 97 T C 1.631 176.300 174.700 -0.053 0.000 1.042 97 T CA 1.845 63.933 62.100 -0.019 0.000 1.140 97 T CB -0.399 68.468 68.868 -0.001 0.000 0.864 97 T HN 0.597 nan 8.240 nan 0.000 0.455 98 E N 1.377 121.535 120.200 -0.070 0.000 2.006 98 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 98 E C 2.449 179.003 176.600 -0.076 0.000 0.993 98 E CA 1.064 57.428 56.400 -0.060 0.000 0.808 98 E CB -0.141 29.530 29.700 -0.049 0.000 0.764 98 E HN 0.476 nan 8.360 nan 0.000 0.449 99 K N 0.650 120.974 120.400 -0.128 0.000 2.173 99 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 99 K C 2.098 178.650 176.600 -0.081 0.000 1.046 99 K CA 0.921 57.134 56.287 -0.124 0.000 0.929 99 K CB -0.254 32.082 32.500 -0.274 0.000 0.720 99 K HN 0.151 nan 8.250 nan 0.000 0.453 100 L N 1.164 122.315 121.223 -0.120 0.000 2.353 100 L HA -0.201 4.138 4.340 -0.002 0.000 0.220 100 L C 1.540 178.393 176.870 -0.028 0.000 1.133 100 L CA 0.703 55.517 54.840 -0.042 0.000 0.798 100 L CB -0.337 41.699 42.059 -0.040 0.000 0.922 100 L HN 0.270 nan 8.230 nan 0.000 0.445 101 N N -0.211 118.466 118.700 -0.038 0.000 2.305 101 N HA -0.050 4.689 4.740 -0.002 0.000 0.179 101 N C 0.248 175.720 175.510 -0.063 0.000 1.019 101 N CA 0.309 53.324 53.050 -0.060 0.000 0.869 101 N CB -0.141 38.316 38.487 -0.049 0.000 1.000 101 N HN 0.337 nan 8.380 nan 0.000 0.431 102 E N 2.117 122.323 120.200 0.011 0.000 2.765 102 E HA -0.111 4.238 4.350 -0.002 0.000 0.256 102 E C -0.234 176.424 176.600 0.098 0.000 0.935 102 E CA 0.396 56.855 56.400 0.097 0.000 0.954 102 E CB -0.134 29.629 29.700 0.104 0.000 0.908 102 E HN 0.401 nan 8.360 nan 0.000 0.500 103 H N 1.232 120.316 119.070 0.022 0.000 3.167 103 H HA 0.004 4.559 4.556 -0.002 0.000 0.306 103 H C 0.566 175.918 175.328 0.040 0.000 0.965 103 H CA -0.038 56.024 56.048 0.023 0.000 1.408 103 H CB 0.203 29.974 29.762 0.015 0.000 1.406 103 H HN 0.615 nan 8.280 nan 0.000 0.576 104 A N 4.381 127.284 122.820 0.139 0.000 2.600 104 A HA -0.199 4.120 4.320 -0.002 0.000 0.253 104 A C 1.491 179.139 177.584 0.107 0.000 0.997 104 A CA 0.248 52.358 52.037 0.121 0.000 0.820 104 A CB -0.121 18.939 19.000 0.100 0.000 0.888 104 A HN 0.851 nan 8.150 nan 0.000 0.508 105 R N 1.787 122.344 120.500 0.096 0.000 2.293 105 R HA -0.055 4.284 4.340 -0.002 0.000 0.219 105 R C 1.510 177.814 176.300 0.007 0.000 1.091 105 R CA 1.447 57.579 56.100 0.054 0.000 1.004 105 R CB -0.169 30.163 30.300 0.053 0.000 0.865 105 R HN 0.783 nan 8.270 nan 0.000 0.469 106 L N -1.394 119.830 121.223 0.001 0.000 2.858 106 L HA 0.307 4.646 4.340 -0.002 0.000 0.251 106 L C 0.663 177.542 176.870 0.016 0.000 1.149 106 L CA 0.414 55.235 54.840 -0.032 0.000 0.955 106 L CB 0.805 42.784 42.059 -0.133 0.000 1.289 106 L HN 0.276 nan 8.230 nan 0.000 0.542 107 G N -0.058 108.770 108.800 0.047 0.000 2.148 107 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 107 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 107 G C 0.474 175.411 174.900 0.061 0.000 0.981 107 G CA 0.132 45.264 45.100 0.054 0.000 0.670 107 G HN 0.726 nan 8.290 nan 0.000 0.528 108 G N -0.726 108.125 108.800 0.084 0.000 2.642 108 G HA2 0.873 4.832 3.960 -0.002 0.000 0.291 108 G HA3 0.873 4.832 3.960 -0.002 0.000 0.291 108 G C 0.569 175.528 174.900 0.098 0.000 1.345 108 G CA 0.177 45.329 45.100 0.087 0.000 1.043 108 G HN 1.443 nan 8.290 nan 0.000 0.528 109 A N -0.735 122.149 122.820 0.106 0.000 2.366 109 A HA 0.548 4.867 4.320 -0.002 0.000 0.250 109 A C 0.220 177.869 177.584 0.109 0.000 1.099 109 A CA 0.119 52.238 52.037 0.138 0.000 0.794 109 A CB 0.232 19.416 19.000 0.307 0.000 1.056 109 A HN 0.527 nan 8.150 nan 0.000 0.499 110 K N -0.128 120.319 120.400 0.077 0.000 2.244 110 K HA 0.538 4.857 4.320 -0.002 0.000 0.260 110 K C -1.042 175.585 176.600 0.046 0.000 0.951 110 K CA -0.612 55.706 56.287 0.052 0.000 0.826 110 K CB 1.984 34.528 32.500 0.074 0.000 1.108 110 K HN 0.585 nan 8.250 nan 0.000 0.433 111 V N -0.380 119.575 119.914 0.069 0.000 2.495 111 V HA 0.637 4.756 4.120 -0.002 0.000 0.298 111 V C -0.545 175.579 176.094 0.049 0.000 1.031 111 V CA -0.850 61.518 62.300 0.114 0.000 0.871 111 V CB 1.649 33.660 31.823 0.314 0.000 0.988 111 V HN 0.408 nan 8.190 nan 0.000 0.432 112 V N 4.989 124.881 119.914 -0.037 0.000 2.409 112 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 112 V C -0.999 175.307 176.094 0.354 0.000 1.020 112 V CA -0.305 62.046 62.300 0.086 0.000 0.848 112 V CB 1.699 33.493 31.823 -0.048 0.000 0.990 112 V HN 1.056 nan 8.190 nan 0.000 0.430 113 W N 6.374 127.760 121.300 0.142 0.000 2.362 113 W HA 0.687 5.346 4.660 -0.001 0.000 0.316 113 W C -1.097 175.544 176.519 0.203 0.000 1.024 113 W CA -1.314 56.178 57.345 0.245 0.000 1.270 113 W CB 1.424 31.000 29.460 0.195 0.000 1.273 113 W HN 0.344 nan 8.180 nan 0.000 0.424 114 V N 7.352 127.407 119.914 0.236 0.000 2.368 114 V HA 0.080 4.199 4.120 -0.002 0.000 0.266 114 V C 1.498 177.479 176.094 -0.188 0.000 1.045 114 V CA 0.636 62.923 62.300 -0.021 0.000 0.899 114 V CB 0.693 32.581 31.823 0.108 0.000 1.006 114 V HN 0.735 nan 8.190 nan 0.000 0.470 115 T N 0.540 114.773 114.554 -0.536 0.000 2.746 115 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 115 T C 0.573 175.246 174.700 -0.044 0.000 1.039 115 T CA 1.438 63.242 62.100 -0.494 0.000 1.142 115 T CB 0.023 68.546 68.868 -0.576 0.000 0.866 115 T HN 0.564 nan 8.240 nan 0.000 0.444 116 D N -0.140 120.240 120.400 -0.033 0.000 2.319 116 D HA 0.588 5.227 4.640 -0.002 0.000 0.237 116 D C 0.605 176.925 176.300 0.033 0.000 1.353 116 D CA 0.007 54.031 54.000 0.039 0.000 0.992 116 D CB 0.982 41.802 40.800 0.034 0.000 1.368 116 D HN 0.176 nan 8.370 nan 0.000 0.564 117 A N 2.719 125.574 122.820 0.060 0.000 2.125 117 A HA 0.075 4.394 4.320 -0.002 0.000 0.219 117 A C 2.136 179.740 177.584 0.034 0.000 1.156 117 A CA 1.700 53.765 52.037 0.046 0.000 0.671 117 A CB -0.279 18.759 19.000 0.063 0.000 0.794 117 A HN 0.601 nan 8.150 nan 0.000 0.459 118 A N -0.121 122.722 122.820 0.039 0.000 1.940 118 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 118 A C 1.952 179.547 177.584 0.019 0.000 1.176 118 A CA 1.598 53.653 52.037 0.030 0.000 0.631 118 A CB -0.479 18.542 19.000 0.035 0.000 0.814 118 A HN 0.512 nan 8.150 nan 0.000 0.446 119 L N -0.526 120.705 121.223 0.014 0.000 2.558 119 L HA 0.161 4.500 4.340 -0.002 0.000 0.225 119 L C 0.366 177.236 176.870 0.000 0.000 1.128 119 L CA -0.401 54.442 54.840 0.004 0.000 0.868 119 L CB -0.381 41.676 42.059 -0.002 0.000 1.006 119 L HN 0.249 nan 8.230 nan 0.000 0.454 120 L N 0.203 121.427 121.223 0.002 0.000 2.514 120 L HA -0.020 4.319 4.340 -0.002 0.000 0.280 120 L C 0.879 177.748 176.870 -0.001 0.000 1.223 120 L CA 0.196 55.035 54.840 -0.001 0.000 0.864 120 L CB 0.212 42.271 42.059 0.000 0.000 1.118 120 L HN 0.089 nan 8.230 nan 0.000 0.494 121 T N 0.807 115.359 114.554 -0.003 0.000 2.698 121 T HA -0.048 4.301 4.350 -0.002 0.000 0.295 121 T C 0.863 175.561 174.700 -0.003 0.000 1.007 121 T CA -0.510 61.588 62.100 -0.003 0.000 0.980 121 T CB 0.738 69.603 68.868 -0.004 0.000 1.036 121 T HN 0.666 nan 8.240 nan 0.000 0.526 122 D N 0.349 120.748 120.400 -0.002 0.000 2.097 122 D HA -0.053 4.586 4.640 -0.002 0.000 0.195 122 D C 2.169 178.465 176.300 -0.005 0.000 0.989 122 D CA 1.452 55.450 54.000 -0.003 0.000 0.827 122 D CB -0.370 40.429 40.800 -0.002 0.000 0.966 122 D HN 0.517 nan 8.370 nan 0.000 0.456 123 A N 0.269 123.086 122.820 -0.006 0.000 1.969 123 A HA 0.101 4.420 4.320 -0.002 0.000 0.218 123 A C 2.282 179.860 177.584 -0.009 0.000 1.169 123 A CA 1.973 54.006 52.037 -0.007 0.000 0.635 123 A CB -0.711 18.285 19.000 -0.006 0.000 0.810 123 A HN 0.285 nan 8.150 nan 0.000 0.445 124 A N -0.234 122.581 122.820 -0.009 0.000 1.929 124 A HA 0.282 4.602 4.320 -0.002 0.000 0.216 124 A C 2.444 180.020 177.584 -0.014 0.000 1.176 124 A CA 1.688 53.719 52.037 -0.010 0.000 0.628 124 A CB -0.827 18.169 19.000 -0.008 0.000 0.816 124 A HN 0.893 nan 8.150 nan 0.000 0.444 125 A N 0.609 123.422 122.820 -0.012 0.000 1.855 125 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 125 A C 1.977 179.548 177.584 -0.022 0.000 1.191 125 A CA 1.564 53.591 52.037 -0.015 0.000 0.613 125 A CB -0.704 18.290 19.000 -0.009 0.000 0.829 125 A HN 0.592 nan 8.150 nan 0.000 0.442 126 N N 0.401 119.090 118.700 -0.017 0.000 2.120 126 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 126 N C 2.000 177.496 175.510 -0.024 0.000 1.024 126 N CA 1.371 54.409 53.050 -0.019 0.000 0.852 126 N CB -0.400 38.079 38.487 -0.013 0.000 1.003 126 N HN 0.476 nan 8.380 nan 0.000 0.424 127 A N 1.411 124.218 122.820 -0.022 0.000 1.958 127 A HA -0.164 4.155 4.320 -0.002 0.000 0.221 127 A C 2.132 179.696 177.584 -0.033 0.000 1.178 127 A CA 1.249 53.273 52.037 -0.023 0.000 0.642 127 A CB -0.697 18.292 19.000 -0.018 0.000 0.816 127 A HN 0.199 nan 8.150 nan 0.000 0.453 128 L N -0.547 120.649 121.223 -0.046 0.000 2.551 128 L HA 0.055 4.394 4.340 -0.002 0.000 0.228 128 L C 2.121 178.928 176.870 -0.105 0.000 1.153 128 L CA 0.744 55.534 54.840 -0.083 0.000 0.851 128 L CB -0.302 41.700 42.059 -0.095 0.000 0.959 128 L HN 0.402 nan 8.230 nan 0.000 0.451 129 L N -1.169 120.015 121.223 -0.066 0.000 2.005 129 L HA -0.232 4.107 4.340 -0.002 0.000 0.207 129 L C 2.434 179.272 176.870 -0.053 0.000 1.072 129 L CA 1.441 56.248 54.840 -0.056 0.000 0.744 129 L CB -0.411 41.629 42.059 -0.032 0.000 0.895 129 L HN 0.188 nan 8.230 nan 0.000 0.433 130 K N -0.791 119.583 120.400 -0.043 0.000 2.116 130 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 130 K C 1.980 178.556 176.600 -0.041 0.000 1.052 130 K CA 1.501 57.768 56.287 -0.034 0.000 0.952 130 K CB -0.041 32.443 32.500 -0.026 0.000 0.729 130 K HN 0.286 nan 8.250 nan 0.000 0.446 131 T N 1.703 116.230 114.554 -0.046 0.000 2.915 131 T HA -0.109 4.240 4.350 -0.002 0.000 0.269 131 T C 1.644 176.308 174.700 -0.061 0.000 1.071 131 T CA 0.735 62.821 62.100 -0.023 0.000 1.132 131 T CB -0.027 68.860 68.868 0.031 0.000 0.878 131 T HN 0.031 nan 8.240 nan 0.000 0.479 132 L N 1.020 122.149 121.223 -0.156 0.000 2.127 132 L HA 0.162 4.501 4.340 -0.002 0.000 0.203 132 L C 2.530 179.422 176.870 0.037 0.000 1.080 132 L CA 1.587 56.302 54.840 -0.208 0.000 0.768 132 L CB -0.520 41.379 42.059 -0.266 0.000 0.924 132 L HN 0.213 nan 8.230 nan 0.000 0.444 133 E N 0.480 120.695 120.200 0.024 0.000 2.058 133 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 133 E C -0.171 176.447 176.600 0.030 0.000 0.997 133 E CA 1.482 57.931 56.400 0.080 0.000 0.801 133 E CB 0.089 29.807 29.700 0.029 0.000 0.746 133 E HN 0.646 nan 8.360 nan 0.000 0.450 134 E N 0.780 120.936 120.200 -0.073 0.000 2.621 134 E HA 0.328 4.677 4.350 -0.002 0.000 0.263 134 E C -2.598 173.900 176.600 -0.168 0.000 1.033 134 E CA -2.015 54.284 56.400 -0.169 0.000 0.778 134 E CB 1.629 31.268 29.700 -0.101 0.000 1.426 134 E HN 0.076 nan 8.360 nan 0.000 0.394 135 P HA 0.382 nan 4.420 nan 0.000 0.281 135 P C -2.328 174.861 177.300 -0.185 0.000 1.264 135 P CA -1.553 61.472 63.100 -0.126 0.000 0.824 135 P CB 0.360 32.044 31.700 -0.027 0.000 1.092 136 P HA 0.053 nan 4.420 nan 0.000 0.273 136 P C -0.195 176.978 177.300 -0.211 0.000 1.248 136 P CA 0.019 63.025 63.100 -0.156 0.000 0.817 136 P CB -0.120 31.500 31.700 -0.132 0.000 0.995 137 A N 0.428 123.137 122.820 -0.184 0.000 2.366 137 A HA 0.135 4.454 4.320 -0.002 0.000 0.249 137 A C 0.522 177.965 177.584 -0.235 0.000 1.084 137 A CA -0.324 51.594 52.037 -0.198 0.000 0.794 137 A CB -0.533 18.395 19.000 -0.121 0.000 1.034 137 A HN 0.672 nan 8.150 nan 0.000 0.491 138 E N -0.525 119.504 120.200 -0.285 0.000 2.238 138 E HA -0.169 4.180 4.350 -0.002 0.000 0.219 138 E C -0.546 175.784 176.600 -0.449 0.000 1.275 138 E CA 1.399 57.643 56.400 -0.260 0.000 0.714 138 E CB -2.248 27.458 29.700 0.010 0.000 1.154 138 E HN 0.653 nan 8.360 nan 0.000 0.363 139 T N -0.135 113.947 114.554 -0.787 0.000 2.829 139 T HA 0.556 4.905 4.350 -0.002 0.000 0.280 139 T C -0.301 173.842 174.700 -0.929 0.000 0.999 139 T CA -0.541 61.169 62.100 -0.651 0.000 0.983 139 T CB 0.854 69.480 68.868 -0.404 0.000 0.968 139 T HN 0.184 nan 8.240 nan 0.000 0.446 140 W N 2.074 123.263 121.300 -0.186 0.000 2.683 140 W HA 0.669 5.328 4.660 -0.002 0.000 0.329 140 W C -1.102 175.155 176.519 -0.437 0.000 1.037 140 W CA -0.991 56.237 57.345 -0.196 0.000 1.232 140 W CB 1.014 30.390 29.460 -0.141 0.000 1.390 140 W HN 0.486 nan 8.180 nan 0.000 0.465 141 F N 2.634 122.527 119.950 -0.094 0.000 2.450 141 F HA 0.649 5.175 4.527 -0.001 0.000 0.332 141 F C -0.428 175.090 175.800 -0.470 0.000 1.093 141 F CA -0.931 56.995 58.000 -0.124 0.000 1.003 141 F CB 0.984 40.022 39.000 0.063 0.000 1.151 141 F HN -0.004 nan 8.300 nan 0.000 0.474 142 F N 3.502 123.769 119.950 0.528 0.000 2.539 142 F HA 0.637 5.163 4.527 -0.002 0.000 0.318 142 F C -0.828 175.268 175.800 0.493 0.000 1.135 142 F CA -0.939 57.328 58.000 0.445 0.000 0.915 142 F CB 1.490 40.694 39.000 0.341 0.000 1.176 142 F HN 0.089 nan 8.300 nan 0.000 0.440 143 L N 2.962 124.512 121.223 0.546 0.000 2.381 143 L HA 0.956 5.295 4.340 -0.002 0.000 0.268 143 L C -0.645 176.443 176.870 0.363 0.000 0.997 143 L CA -1.057 54.020 54.840 0.395 0.000 0.818 143 L CB 2.211 44.419 42.059 0.249 0.000 1.310 143 L HN 0.724 nan 8.230 nan 0.000 0.416 144 A N 1.292 124.301 122.820 0.314 0.000 2.422 144 A HA 0.951 5.270 4.320 -0.002 0.000 0.302 144 A C -0.620 177.081 177.584 0.195 0.000 1.041 144 A CA -0.435 51.769 52.037 0.278 0.000 0.708 144 A CB 1.860 21.065 19.000 0.341 0.000 1.257 144 A HN 0.679 nan 8.150 nan 0.000 0.414 145 T N -0.947 113.708 114.554 0.169 0.000 2.816 145 T HA 0.493 4.842 4.350 -0.002 0.000 0.299 145 T C 0.817 175.590 174.700 0.122 0.000 1.230 145 T CA -0.789 61.386 62.100 0.125 0.000 1.007 145 T CB 1.707 70.630 68.868 0.092 0.000 1.289 145 T HN 0.561 nan 8.240 nan 0.000 0.508 146 R N 0.169 120.725 120.500 0.094 0.000 2.057 146 R HA 0.070 4.409 4.340 -0.002 0.000 0.229 146 R C 0.115 176.450 176.300 0.058 0.000 1.136 146 R CA 1.338 57.486 56.100 0.080 0.000 0.952 146 R CB 0.007 30.341 30.300 0.057 0.000 0.848 146 R HN 0.733 nan 8.270 nan 0.000 0.430 147 E N -0.345 119.881 120.200 0.044 0.000 2.518 147 E HA 0.224 4.573 4.350 -0.002 0.000 0.240 147 E C -2.228 174.384 176.600 0.020 0.000 0.996 147 E CA -2.141 54.271 56.400 0.020 0.000 0.768 147 E CB 1.648 31.356 29.700 0.013 0.000 1.329 147 E HN -0.077 nan 8.360 nan 0.000 0.408 148 P HA -0.226 nan 4.420 nan 0.000 0.218 148 P C 0.647 177.952 177.300 0.008 0.000 1.152 148 P CA 1.187 64.298 63.100 0.018 0.000 0.857 148 P CB 0.361 32.066 31.700 0.008 0.000 0.787 149 E N -1.208 118.992 120.200 -0.001 0.000 2.338 149 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 149 E C 1.828 178.431 176.600 0.006 0.000 1.007 149 E CA 0.488 56.888 56.400 -0.001 0.000 0.849 149 E CB -0.226 29.470 29.700 -0.007 0.000 0.774 149 E HN 0.271 nan 8.360 nan 0.000 0.506 150 R N 0.458 120.964 120.500 0.011 0.000 2.319 150 R HA 0.029 4.368 4.340 -0.002 0.000 0.204 150 R C -0.136 176.173 176.300 0.015 0.000 0.954 150 R CA -0.101 56.007 56.100 0.014 0.000 1.066 150 R CB 0.192 30.502 30.300 0.017 0.000 0.991 150 R HN -0.093 nan 8.270 nan 0.000 0.486 151 L N 1.304 122.536 121.223 0.015 0.000 2.317 151 L HA 0.261 4.600 4.340 -0.002 0.000 0.281 151 L C -0.689 176.187 176.870 0.010 0.000 1.024 151 L CA -1.084 53.765 54.840 0.016 0.000 0.810 151 L CB 1.340 43.411 42.059 0.021 0.000 1.240 151 L HN -0.048 nan 8.230 nan 0.000 0.427 152 L N 3.812 125.040 121.223 0.008 0.000 2.653 152 L HA -0.046 4.293 4.340 -0.002 0.000 0.288 152 L C 1.562 178.434 176.870 0.003 0.000 1.243 152 L CA 1.267 56.109 54.840 0.004 0.000 0.906 152 L CB 0.041 42.100 42.059 0.000 0.000 1.154 152 L HN 0.907 nan 8.230 nan 0.000 0.498 153 A N 3.886 126.707 122.820 0.003 0.000 1.882 153 A HA -0.337 3.982 4.320 -0.002 0.000 0.220 153 A C 1.931 179.517 177.584 0.003 0.000 1.253 153 A CA 3.149 55.188 52.037 0.003 0.000 0.664 153 A CB -1.398 17.603 19.000 0.002 0.000 0.838 153 A HN 0.955 nan 8.150 nan 0.000 0.460 154 T N -1.577 112.978 114.554 0.001 0.000 2.857 154 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 154 T C 1.712 176.412 174.700 -0.001 0.000 1.048 154 T CA 1.202 63.303 62.100 0.001 0.000 1.139 154 T CB -0.432 68.435 68.868 -0.002 0.000 0.874 154 T HN 0.331 nan 8.240 nan 0.000 0.455 155 L N 1.243 122.463 121.223 -0.005 0.000 2.187 155 L HA 0.117 4.456 4.340 -0.002 0.000 0.213 155 L C 2.377 179.246 176.870 -0.002 0.000 1.100 155 L CA 1.466 56.300 54.840 -0.010 0.000 0.765 155 L CB -0.972 41.080 42.059 -0.012 0.000 0.904 155 L HN 0.137 nan 8.230 nan 0.000 0.437 156 R N -0.695 119.807 120.500 0.003 0.000 2.093 156 R HA -0.025 4.314 4.340 -0.002 0.000 0.224 156 R C 2.056 178.359 176.300 0.005 0.000 1.101 156 R CA 1.166 57.270 56.100 0.006 0.000 0.979 156 R CB -0.047 30.256 30.300 0.006 0.000 0.877 156 R HN 0.608 nan 8.270 nan 0.000 0.441 157 S N 0.118 115.824 115.700 0.009 0.000 2.603 157 S HA -0.008 4.461 4.470 -0.002 0.000 0.229 157 S C 1.387 176.007 174.600 0.032 0.000 0.972 157 S CA 0.510 58.720 58.200 0.017 0.000 0.935 157 S CB -0.052 63.159 63.200 0.018 0.000 0.769 157 S HN 0.286 nan 8.310 nan 0.000 0.536 158 R N -0.334 120.185 120.500 0.033 0.000 2.312 158 R HA 0.293 4.632 4.340 -0.002 0.000 0.205 158 R C -0.111 176.232 176.300 0.072 0.000 0.904 158 R CA -0.024 56.116 56.100 0.067 0.000 1.052 158 R CB 0.078 30.410 30.300 0.052 0.000 1.014 158 R HN 0.350 nan 8.270 nan 0.000 0.503 159 C N 0.445 119.744 119.300 -0.002 0.000 2.399 159 C HA 0.483 4.943 4.460 -0.002 0.000 0.348 159 C C 0.197 175.026 174.990 -0.270 0.000 1.183 159 C CA -1.093 57.870 59.018 -0.092 0.000 2.023 159 C CB 1.403 29.127 27.740 -0.028 0.000 2.361 159 C HN 0.359 nan 8.230 nan 0.000 0.521 160 R N 1.101 121.307 120.500 -0.489 0.000 2.346 160 R HA 0.668 5.007 4.340 -0.002 0.000 0.311 160 R C -1.053 175.180 176.300 -0.111 0.000 0.983 160 R CA -0.432 55.420 56.100 -0.414 0.000 0.880 160 R CB 0.593 30.523 30.300 -0.617 0.000 1.100 160 R HN 0.662 nan 8.270 nan 0.000 0.453 161 L N 3.675 124.880 121.223 -0.030 0.000 2.312 161 L HA 0.351 4.690 4.340 -0.002 0.000 0.281 161 L C -1.175 175.780 176.870 0.142 0.000 1.070 161 L CA -0.125 54.751 54.840 0.060 0.000 0.805 161 L CB 1.030 43.111 42.059 0.037 0.000 1.174 161 L HN 0.809 nan 8.230 nan 0.000 0.434 162 H N 3.555 122.689 119.070 0.105 0.000 2.823 162 H HA 0.306 4.861 4.556 -0.002 0.000 0.332 162 H C -1.713 173.732 175.328 0.196 0.000 0.980 162 H CA -0.569 55.557 56.048 0.129 0.000 1.286 162 H CB 0.810 30.646 29.762 0.123 0.000 1.541 162 H HN 0.578 nan 8.280 nan 0.000 0.521 163 Y N 6.081 126.209 120.300 -0.286 0.000 2.452 163 Y HA 0.255 4.804 4.550 -0.001 0.000 0.348 163 Y C -1.150 174.669 175.900 -0.135 0.000 0.985 163 Y CA -1.342 56.677 58.100 -0.136 0.000 1.214 163 Y CB 0.350 38.745 38.460 -0.108 0.000 1.136 163 Y HN 0.658 nan 8.280 nan 0.000 0.523 164 L N 7.342 128.493 121.223 -0.119 0.000 2.404 164 L HA 0.518 4.857 4.340 -0.002 0.000 0.277 164 L C -0.070 176.456 176.870 -0.573 0.000 1.184 164 L CA -0.147 54.594 54.840 -0.165 0.000 1.013 164 L CB -0.885 41.242 42.059 0.113 0.000 1.318 164 L HN 0.745 nan 8.230 nan 0.000 0.435 165 A N 6.398 128.687 122.820 -0.885 0.000 2.327 165 A HA 0.728 5.047 4.320 -0.002 0.000 0.283 165 A C -2.349 175.015 177.584 -0.366 0.000 1.127 165 A CA -1.205 50.335 52.037 -0.828 0.000 0.810 165 A CB -0.246 18.301 19.000 -0.756 0.000 1.066 165 A HN 0.587 nan 8.150 nan 0.000 0.492 166 P HA 0.383 nan 4.420 nan 0.000 0.274 166 P C -2.492 174.630 177.300 -0.296 0.000 1.231 166 P CA -1.035 61.858 63.100 -0.345 0.000 0.790 166 P CB -0.185 31.369 31.700 -0.243 0.000 0.951 167 P HA 0.238 nan 4.420 nan 0.000 0.272 167 P C -2.419 174.815 177.300 -0.110 0.000 1.240 167 P CA -1.359 61.627 63.100 -0.189 0.000 0.791 167 P CB -1.296 30.378 31.700 -0.042 0.000 0.978 168 P HA -0.029 nan 4.420 nan 0.000 0.261 168 P C 0.942 178.256 177.300 0.024 0.000 1.173 168 P CA 0.540 63.633 63.100 -0.011 0.000 0.760 168 P CB 0.242 31.940 31.700 -0.003 0.000 0.783 169 E N 1.761 121.963 120.200 0.003 0.000 2.114 169 E HA -0.340 4.009 4.350 -0.002 0.000 0.199 169 E C 1.692 178.311 176.600 0.031 0.000 1.008 169 E CA 1.425 57.828 56.400 0.004 0.000 0.810 169 E CB 0.019 29.722 29.700 0.006 0.000 0.739 169 E HN 0.459 nan 8.360 nan 0.000 0.456 170 Q N 0.019 119.849 119.800 0.049 0.000 2.062 170 Q HA -0.250 4.089 4.340 -0.002 0.000 0.209 170 Q C 1.867 177.936 176.000 0.115 0.000 0.996 170 Q CA 1.857 57.700 55.803 0.067 0.000 0.859 170 Q CB -0.628 28.150 28.738 0.066 0.000 0.920 170 Q HN 0.394 nan 8.270 nan 0.000 0.415 171 Y N -0.021 120.276 120.300 -0.006 0.000 2.128 171 Y HA -0.205 4.344 4.550 -0.002 0.000 0.284 171 Y C 2.086 178.013 175.900 0.045 0.000 1.154 171 Y CA 1.750 59.860 58.100 0.016 0.000 1.149 171 Y CB -0.954 37.494 38.460 -0.020 0.000 0.976 171 Y HN 0.207 nan 8.280 nan 0.000 0.505 172 A N -0.803 122.021 122.820 0.008 0.000 1.908 172 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 172 A C 2.384 179.955 177.584 -0.022 0.000 1.181 172 A CA 2.284 54.276 52.037 -0.076 0.000 0.627 172 A CB -1.324 17.621 19.000 -0.093 0.000 0.818 172 A HN 0.320 nan 8.150 nan 0.000 0.445 173 V N -0.182 119.721 119.914 -0.017 0.000 2.307 173 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 173 V C 2.728 178.792 176.094 -0.050 0.000 1.045 173 V CA 2.394 64.676 62.300 -0.031 0.000 1.024 173 V CB -1.480 30.333 31.823 -0.016 0.000 0.651 173 V HN 0.624 nan 8.190 nan 0.000 0.449 174 T N -0.672 113.865 114.554 -0.028 0.000 2.684 174 T HA -0.291 4.058 4.350 -0.002 0.000 0.267 174 T C 1.545 176.225 174.700 -0.032 0.000 1.036 174 T CA 1.908 63.990 62.100 -0.030 0.000 1.148 174 T CB -0.483 68.393 68.868 0.013 0.000 0.863 174 T HN 0.705 nan 8.240 nan 0.000 0.436 175 W N 1.844 122.968 121.300 -0.292 0.000 2.298 175 W HA -0.229 4.430 4.660 -0.002 0.000 0.328 175 W C 1.909 178.330 176.519 -0.163 0.000 1.259 175 W CA 1.145 58.342 57.345 -0.246 0.000 1.251 175 W CB -0.590 28.718 29.460 -0.253 0.000 1.161 175 W HN 0.210 nan 8.180 nan 0.000 0.466 176 L N 1.331 122.418 121.223 -0.227 0.000 2.012 176 L HA -0.291 4.048 4.340 -0.002 0.000 0.210 176 L C 2.815 179.434 176.870 -0.418 0.000 1.073 176 L CA 2.107 56.713 54.840 -0.390 0.000 0.748 176 L CB -1.119 40.787 42.059 -0.255 0.000 0.891 176 L HN 0.095 nan 8.230 nan 0.000 0.431 177 S N -0.775 114.750 115.700 -0.291 0.000 2.493 177 S HA -0.249 4.220 4.470 -0.002 0.000 0.243 177 S C 1.930 176.370 174.600 -0.266 0.000 0.991 177 S CA 1.109 59.156 58.200 -0.256 0.000 0.957 177 S CB -0.407 62.696 63.200 -0.162 0.000 0.756 177 S HN 0.431 nan 8.310 nan 0.000 0.521 178 R N 0.770 121.070 120.500 -0.333 0.000 2.156 178 R HA 0.113 4.452 4.340 -0.002 0.000 0.207 178 R C 1.680 177.741 176.300 -0.398 0.000 1.040 178 R CA 0.756 56.658 56.100 -0.331 0.000 1.013 178 R CB 0.101 30.198 30.300 -0.339 0.000 0.931 178 R HN 0.381 nan 8.270 nan 0.000 0.465 179 E N 0.050 119.926 120.200 -0.541 0.000 2.250 179 E HA 0.041 4.390 4.350 -0.002 0.000 0.192 179 E C 0.360 176.739 176.600 -0.368 0.000 0.986 179 E CA 0.478 56.589 56.400 -0.483 0.000 0.849 179 E CB 0.670 30.004 29.700 -0.609 0.000 0.797 179 E HN 0.089 nan 8.360 nan 0.000 0.482 180 V N 0.494 120.155 119.914 -0.422 0.000 3.040 180 V HA 0.339 4.458 4.120 -0.002 0.000 0.312 180 V C -0.261 175.613 176.094 -0.367 0.000 1.115 180 V CA -1.097 60.951 62.300 -0.420 0.000 0.998 180 V CB 1.944 33.355 31.823 -0.687 0.000 1.042 180 V HN -0.010 nan 8.190 nan 0.000 0.433 181 T N 1.251 115.630 114.554 -0.292 0.000 3.029 181 T HA 0.720 5.069 4.350 -0.002 0.000 0.346 181 T C -0.426 174.142 174.700 -0.222 0.000 1.211 181 T CA -0.482 61.485 62.100 -0.222 0.000 1.009 181 T CB 0.132 68.912 68.868 -0.147 0.000 1.084 181 T HN 0.358 nan 8.240 nan 0.000 0.536 182 M N 2.075 121.516 119.600 -0.264 0.000 2.658 182 M HA 0.515 4.994 4.480 -0.002 0.000 0.295 182 M C 0.356 176.580 176.300 -0.127 0.000 1.248 182 M CA -1.010 54.163 55.300 -0.211 0.000 0.843 182 M CB 2.271 34.648 32.600 -0.371 0.000 1.749 182 M HN 0.646 nan 8.290 nan 0.000 0.464 183 S N 1.115 116.787 115.700 -0.047 0.000 2.549 183 S HA 0.106 4.575 4.470 -0.002 0.000 0.283 183 S C 0.866 175.452 174.600 -0.022 0.000 1.320 183 S CA -0.252 57.937 58.200 -0.017 0.000 1.058 183 S CB 0.763 63.979 63.200 0.027 0.000 0.882 183 S HN 0.598 nan 8.310 nan 0.000 0.498 184 Q N 1.912 121.695 119.800 -0.028 0.000 2.242 184 Q HA -0.215 4.124 4.340 -0.002 0.000 0.211 184 Q C 1.144 177.149 176.000 0.009 0.000 0.992 184 Q CA 2.160 57.949 55.803 -0.023 0.000 0.889 184 Q CB -0.527 28.200 28.738 -0.017 0.000 0.913 184 Q HN 0.804 nan 8.270 nan 0.000 0.422 185 D N 0.207 120.624 120.400 0.029 0.000 2.078 185 D HA -0.113 4.526 4.640 -0.002 0.000 0.193 185 D C 1.834 178.190 176.300 0.093 0.000 0.990 185 D CA 1.675 55.707 54.000 0.053 0.000 0.827 185 D CB -0.386 40.447 40.800 0.055 0.000 0.975 185 D HN 0.258 nan 8.370 nan 0.000 0.451 186 A N 0.848 123.745 122.820 0.127 0.000 1.873 186 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 186 A C 2.412 180.105 177.584 0.182 0.000 1.193 186 A CA 1.568 53.733 52.037 0.214 0.000 0.629 186 A CB -1.080 18.042 19.000 0.204 0.000 0.826 186 A HN 0.247 nan 8.150 nan 0.000 0.447 187 L N -1.316 119.972 121.223 0.108 0.000 1.963 187 L HA -0.249 4.090 4.340 -0.002 0.000 0.220 187 L C 2.553 179.484 176.870 0.102 0.000 1.076 187 L CA 1.668 56.561 54.840 0.089 0.000 0.772 187 L CB -0.898 41.118 42.059 -0.071 0.000 0.892 187 L HN 0.455 nan 8.230 nan 0.000 0.435 188 L N 0.210 121.470 121.223 0.062 0.000 2.129 188 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 188 L C 2.557 179.473 176.870 0.077 0.000 1.087 188 L CA 2.079 56.952 54.840 0.055 0.000 0.757 188 L CB -1.001 41.081 42.059 0.038 0.000 0.896 188 L HN 0.239 nan 8.230 nan 0.000 0.434 189 A N -0.779 122.105 122.820 0.108 0.000 1.873 189 A HA -0.029 4.290 4.320 -0.002 0.000 0.215 189 A C 2.467 180.129 177.584 0.130 0.000 1.186 189 A CA 1.750 53.858 52.037 0.118 0.000 0.616 189 A CB -1.115 17.981 19.000 0.160 0.000 0.823 189 A HN 0.532 nan 8.150 nan 0.000 0.442 190 A N -0.417 122.500 122.820 0.160 0.000 1.883 190 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 190 A C 2.161 179.813 177.584 0.113 0.000 1.186 190 A CA 1.772 53.874 52.037 0.109 0.000 0.624 190 A CB -0.754 18.221 19.000 -0.043 0.000 0.822 190 A HN 0.712 nan 8.150 nan 0.000 0.444 191 L N -0.636 120.654 121.223 0.112 0.000 2.127 191 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 191 L C 2.440 179.352 176.870 0.070 0.000 1.089 191 L CA 1.917 56.802 54.840 0.075 0.000 0.757 191 L CB -0.290 41.795 42.059 0.043 0.000 0.899 191 L HN 0.334 nan 8.230 nan 0.000 0.434 192 R N -1.384 119.163 120.500 0.079 0.000 2.161 192 R HA 0.066 4.405 4.340 -0.002 0.000 0.213 192 R C 2.182 178.553 176.300 0.119 0.000 1.055 192 R CA 0.748 56.896 56.100 0.079 0.000 0.996 192 R CB -0.144 30.194 30.300 0.064 0.000 0.901 192 R HN 0.368 nan 8.270 nan 0.000 0.456 193 L N 0.092 121.399 121.223 0.140 0.000 2.083 193 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 193 L C 1.192 178.234 176.870 0.286 0.000 1.083 193 L CA 1.160 56.146 54.840 0.243 0.000 0.752 193 L CB -0.108 42.065 42.059 0.190 0.000 0.899 193 L HN -0.010 nan 8.230 nan 0.000 0.433 194 S N 0.183 115.986 115.700 0.171 0.000 2.699 194 S HA 0.383 4.852 4.470 -0.002 0.000 0.251 194 S C 1.147 175.793 174.600 0.076 0.000 1.179 194 S CA 0.290 58.562 58.200 0.119 0.000 1.200 194 S CB 0.101 63.362 63.200 0.102 0.000 0.848 194 S HN 0.413 nan 8.310 nan 0.000 0.472 195 A N 0.463 123.338 122.820 0.092 0.000 2.739 195 A HA -0.143 4.176 4.320 -0.002 0.000 0.295 195 A C 1.697 179.300 177.584 0.032 0.000 1.477 195 A CA 1.210 53.287 52.037 0.066 0.000 0.931 195 A CB -2.021 17.012 19.000 0.056 0.000 0.959 195 A HN 1.691 nan 8.150 nan 0.000 0.555 196 G N -2.564 106.245 108.800 0.015 0.000 2.213 196 G HA2 0.002 3.961 3.960 -0.002 0.000 0.236 196 G HA3 0.002 3.961 3.960 -0.002 0.000 0.236 196 G C 0.570 175.404 174.900 -0.110 0.000 0.991 196 G CA 0.889 45.968 45.100 -0.035 0.000 0.629 196 G HN 2.449 nan 8.290 nan 0.000 0.517 197 S N 1.946 117.590 115.700 -0.095 0.000 2.430 197 S HA 0.597 5.066 4.470 -0.002 0.000 0.282 197 S C -1.655 172.844 174.600 -0.167 0.000 1.186 197 S CA -0.831 57.263 58.200 -0.177 0.000 1.060 197 S CB 1.722 64.871 63.200 -0.086 0.000 0.966 197 S HN 0.294 nan 8.310 nan 0.000 0.501 198 P HA 0.271 nan 4.420 nan 0.000 0.273 198 P C 1.506 178.775 177.300 -0.052 0.000 1.258 198 P CA 0.761 63.779 63.100 -0.137 0.000 0.802 198 P CB -0.136 31.428 31.700 -0.226 0.000 1.040 199 G N -0.138 108.730 108.800 0.112 0.000 4.300 199 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.222 199 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.222 199 G C 1.464 176.451 174.900 0.145 0.000 1.344 199 G CA 1.292 46.475 45.100 0.139 0.000 1.014 199 G HN 0.723 nan 8.290 nan 0.000 0.641 200 A N 0.879 123.757 122.820 0.097 0.000 1.940 200 A HA 0.273 4.592 4.320 -0.002 0.000 0.219 200 A C 2.936 180.597 177.584 0.129 0.000 1.176 200 A CA 3.399 55.507 52.037 0.118 0.000 0.631 200 A CB -1.013 18.039 19.000 0.086 0.000 0.814 200 A HN 2.052 nan 8.150 nan 0.000 0.446 201 A N -0.229 122.659 122.820 0.114 0.000 1.829 201 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 201 A C 2.155 179.886 177.584 0.245 0.000 1.207 201 A CA 1.605 53.736 52.037 0.156 0.000 0.622 201 A CB -1.056 18.025 19.000 0.136 0.000 0.846 201 A HN 0.599 nan 8.150 nan 0.000 0.447 202 L N -0.754 120.607 121.223 0.230 0.000 2.085 202 L HA -0.351 3.988 4.340 -0.002 0.000 0.218 202 L C 2.935 179.963 176.870 0.264 0.000 1.080 202 L CA 1.807 56.788 54.840 0.234 0.000 0.776 202 L CB -0.449 41.690 42.059 0.134 0.000 0.891 202 L HN 0.524 nan 8.230 nan 0.000 0.437 203 A N -0.136 122.809 122.820 0.208 0.000 1.881 203 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 203 A C 2.099 179.783 177.584 0.166 0.000 1.215 203 A CA 2.380 54.526 52.037 0.182 0.000 0.648 203 A CB -1.095 18.009 19.000 0.173 0.000 0.832 203 A HN 0.493 nan 8.150 nan 0.000 0.455 204 L N -2.110 119.190 121.223 0.129 0.000 2.034 204 L HA -0.290 4.049 4.340 -0.002 0.000 0.217 204 L C 2.595 179.459 176.870 -0.010 0.000 1.077 204 L CA 2.040 56.914 54.840 0.057 0.000 0.769 204 L CB -0.797 41.231 42.059 -0.051 0.000 0.890 204 L HN 0.445 nan 8.230 nan 0.000 0.435 205 F N -0.492 119.441 119.950 -0.028 0.000 2.146 205 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 205 F C 2.790 178.574 175.800 -0.025 0.000 1.096 205 F CA 1.132 59.049 58.000 -0.139 0.000 1.275 205 F CB -0.541 38.287 39.000 -0.287 0.000 1.008 205 F HN 0.077 nan 8.300 nan 0.000 0.480 206 Q N 0.551 120.467 119.800 0.194 0.000 1.967 206 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 206 Q C 1.788 177.861 176.000 0.121 0.000 0.985 206 Q CA 1.152 57.034 55.803 0.131 0.000 0.839 206 Q CB -1.141 27.669 28.738 0.121 0.000 0.906 206 Q HN 0.412 nan 8.270 nan 0.000 0.423 207 G N 0.859 109.737 108.800 0.130 0.000 2.744 207 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.257 207 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.257 207 G C 0.098 175.072 174.900 0.124 0.000 1.244 207 G CA -0.165 45.008 45.100 0.123 0.000 0.916 207 G HN 0.197 nan 8.290 nan 0.000 0.564 208 D N -0.476 119.990 120.400 0.110 0.000 2.378 208 D HA -0.083 4.556 4.640 -0.002 0.000 0.222 208 D C 2.193 178.559 176.300 0.110 0.000 0.980 208 D CA 0.228 54.286 54.000 0.097 0.000 0.907 208 D CB 0.008 40.855 40.800 0.080 0.000 0.899 208 D HN 0.253 nan 8.370 nan 0.000 0.527 209 N N -0.034 118.753 118.700 0.144 0.000 2.037 209 N HA -0.200 4.539 4.740 -0.002 0.000 0.196 209 N C 1.613 177.221 175.510 0.163 0.000 1.034 209 N CA 0.820 53.992 53.050 0.203 0.000 0.861 209 N CB -0.568 38.074 38.487 0.257 0.000 1.039 209 N HN 0.440 nan 8.380 nan 0.000 0.427 210 W N 1.910 123.151 121.300 -0.099 0.000 2.355 210 W HA -0.148 4.511 4.660 -0.001 0.000 0.309 210 W C 1.867 178.294 176.519 -0.153 0.000 1.206 210 W CA 1.159 58.361 57.345 -0.237 0.000 1.284 210 W CB -0.327 28.958 29.460 -0.290 0.000 1.145 210 W HN 0.250 nan 8.180 nan 0.000 0.502 211 Q N -0.010 119.839 119.800 0.083 0.000 2.173 211 Q HA -0.233 4.106 4.340 -0.002 0.000 0.208 211 Q C 2.326 178.277 176.000 -0.082 0.000 0.989 211 Q CA 2.214 58.012 55.803 -0.008 0.000 0.872 211 Q CB -0.436 28.330 28.738 0.047 0.000 0.909 211 Q HN 0.285 nan 8.270 nan 0.000 0.420 212 A N 0.431 123.231 122.820 -0.034 0.000 2.067 212 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 212 A C 1.888 179.497 177.584 0.042 0.000 1.156 212 A CA 1.076 53.122 52.037 0.015 0.000 0.683 212 A CB -0.274 18.768 19.000 0.070 0.000 0.808 212 A HN 0.241 nan 8.150 nan 0.000 0.455 213 R N 0.031 120.404 120.500 -0.212 0.000 2.073 213 R HA -0.071 4.268 4.340 -0.002 0.000 0.229 213 R C 1.872 177.927 176.300 -0.408 0.000 1.120 213 R CA 1.619 57.429 56.100 -0.483 0.000 0.967 213 R CB -0.340 29.163 30.300 -1.329 0.000 0.862 213 R HN 0.557 nan 8.270 nan 0.000 0.436 214 E N -0.724 119.191 120.200 -0.476 0.000 2.209 214 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 214 E C 1.247 177.735 176.600 -0.187 0.000 0.993 214 E CA 1.821 58.018 56.400 -0.339 0.000 0.819 214 E CB 0.160 29.690 29.700 -0.284 0.000 0.745 214 E HN 0.451 nan 8.360 nan 0.000 0.477 215 T N 0.598 115.072 114.554 -0.134 0.000 3.014 215 T HA -0.068 4.281 4.350 -0.002 0.000 0.263 215 T C 1.621 176.284 174.700 -0.061 0.000 1.078 215 T CA 0.247 62.299 62.100 -0.080 0.000 1.135 215 T CB 0.004 68.839 68.868 -0.054 0.000 0.895 215 T HN 0.051 nan 8.240 nan 0.000 0.480 216 L N 1.222 122.425 121.223 -0.034 0.000 2.027 216 L HA 0.048 4.387 4.340 -0.002 0.000 0.206 216 L C 2.388 179.225 176.870 -0.055 0.000 1.074 216 L CA 1.374 56.211 54.840 -0.005 0.000 0.745 216 L CB -1.096 41.026 42.059 0.105 0.000 0.898 216 L HN 0.267 nan 8.230 nan 0.000 0.433 217 C N -0.800 118.442 119.300 -0.097 0.000 2.413 217 C HA -0.177 4.282 4.460 -0.002 0.000 0.276 217 C C 2.748 177.679 174.990 -0.098 0.000 1.248 217 C CA 0.854 59.802 59.018 -0.116 0.000 1.742 217 C CB -0.854 26.785 27.740 -0.168 0.000 2.017 217 C HN 0.605 nan 8.230 nan 0.000 0.481 218 Q N 0.874 120.617 119.800 -0.094 0.000 2.061 218 Q HA -0.075 4.264 4.340 -0.002 0.000 0.204 218 Q C 2.310 178.272 176.000 -0.064 0.000 0.984 218 Q CA 2.331 58.089 55.803 -0.075 0.000 0.846 218 Q CB -0.528 28.165 28.738 -0.075 0.000 0.902 218 Q HN 0.669 nan 8.270 nan 0.000 0.421 219 A N -0.783 121.993 122.820 -0.073 0.000 2.016 219 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 219 A C 1.869 179.405 177.584 -0.079 0.000 1.162 219 A CA 0.708 52.704 52.037 -0.069 0.000 0.662 219 A CB -0.420 18.530 19.000 -0.083 0.000 0.812 219 A HN 0.375 nan 8.150 nan 0.000 0.450 220 L N -0.025 121.123 121.223 -0.125 0.000 2.005 220 L HA -0.019 4.320 4.340 -0.002 0.000 0.207 220 L C 2.761 179.509 176.870 -0.204 0.000 1.072 220 L CA 2.008 56.715 54.840 -0.221 0.000 0.744 220 L CB -1.069 40.886 42.059 -0.172 0.000 0.895 220 L HN 0.363 nan 8.230 nan 0.000 0.433 221 A N -1.559 121.190 122.820 -0.119 0.000 2.054 221 A HA -0.353 3.966 4.320 -0.002 0.000 0.223 221 A C 2.283 179.814 177.584 -0.088 0.000 1.169 221 A CA 2.445 54.425 52.037 -0.095 0.000 0.655 221 A CB -1.128 17.839 19.000 -0.056 0.000 0.812 221 A HN 0.695 nan 8.150 nan 0.000 0.462 222 Y N -0.198 119.986 120.300 -0.193 0.000 2.301 222 Y HA 0.022 4.571 4.550 -0.002 0.000 0.295 222 Y C 2.659 178.414 175.900 -0.241 0.000 1.126 222 Y CA 1.336 59.328 58.100 -0.180 0.000 1.154 222 Y CB -0.229 38.147 38.460 -0.140 0.000 1.075 222 Y HN 0.238 nan 8.280 nan 0.000 0.534 223 S N 0.088 115.625 115.700 -0.273 0.000 2.370 223 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 223 S C 2.029 176.228 174.600 -0.667 0.000 1.033 223 S CA 1.499 59.359 58.200 -0.566 0.000 1.011 223 S CB -0.768 61.939 63.200 -0.821 0.000 0.852 223 S HN 0.341 nan 8.310 nan 0.000 0.457 224 V N 2.787 122.353 119.914 -0.580 0.000 2.215 224 V HA -0.183 3.936 4.120 -0.002 0.000 0.249 224 V C -0.649 175.291 176.094 -0.257 0.000 1.054 224 V CA 2.130 64.258 62.300 -0.286 0.000 1.012 224 V CB -1.771 29.933 31.823 -0.200 0.000 0.639 224 V HN 0.360 nan 8.190 nan 0.000 0.448 225 P HA -0.086 nan 4.420 nan 0.000 0.220 225 P C 1.772 178.875 177.300 -0.328 0.000 1.148 225 P CA 1.852 64.646 63.100 -0.510 0.000 0.803 225 P CB -0.122 31.293 31.700 -0.476 0.000 0.782 226 S N -2.141 113.303 115.700 -0.428 0.000 2.524 226 S HA 0.259 4.728 4.470 -0.002 0.000 0.216 226 S C 1.739 176.244 174.600 -0.159 0.000 0.987 226 S CA 0.476 58.444 58.200 -0.386 0.000 0.909 226 S CB -1.184 61.514 63.200 -0.838 0.000 0.781 226 S HN 0.250 nan 8.310 nan 0.000 0.521 227 G N 1.521 110.295 108.800 -0.043 0.000 2.166 227 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 227 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 227 G C -0.216 174.851 174.900 0.277 0.000 0.986 227 G CA 0.383 45.605 45.100 0.203 0.000 0.683 227 G HN 0.657 nan 8.290 nan 0.000 0.527 228 D N -0.565 119.900 120.400 0.108 0.000 2.456 228 D HA 0.413 5.053 4.640 -0.002 0.000 0.219 228 D C 0.817 177.240 176.300 0.205 0.000 1.126 228 D CA -0.865 53.262 54.000 0.212 0.000 0.890 228 D CB 0.094 41.036 40.800 0.236 0.000 1.025 228 D HN 0.256 nan 8.370 nan 0.000 0.511 229 W N 2.352 123.728 121.300 0.128 0.000 2.762 229 W HA 0.060 4.719 4.660 -0.001 0.000 0.265 229 W C 1.669 178.279 176.519 0.152 0.000 1.263 229 W CA -0.288 57.131 57.345 0.123 0.000 1.411 229 W CB -0.726 28.793 29.460 0.099 0.000 1.065 229 W HN 0.517 nan 8.180 nan 0.000 0.609 230 Y N 1.672 122.119 120.300 0.245 0.000 2.483 230 Y HA -0.235 4.315 4.550 -0.000 0.000 0.291 230 Y C 2.547 178.510 175.900 0.104 0.000 1.143 230 Y CA 1.517 59.706 58.100 0.147 0.000 1.289 230 Y CB -0.620 37.905 38.460 0.109 0.000 0.983 230 Y HN -0.066 nan 8.280 nan 0.000 0.556 231 S N 0.262 116.003 115.700 0.069 0.000 2.392 231 S HA -0.246 4.223 4.470 -0.002 0.000 0.232 231 S C 1.934 176.467 174.600 -0.112 0.000 1.041 231 S CA 1.807 59.976 58.200 -0.051 0.000 1.026 231 S CB -0.785 62.465 63.200 0.083 0.000 0.845 231 S HN 0.626 nan 8.310 nan 0.000 0.465 232 L N 0.446 121.643 121.223 -0.043 0.000 2.191 232 L HA -0.043 4.296 4.340 -0.002 0.000 0.212 232 L C 2.542 179.375 176.870 -0.062 0.000 1.103 232 L CA 0.688 55.506 54.840 -0.038 0.000 0.769 232 L CB -0.756 41.323 42.059 0.034 0.000 0.908 232 L HN 0.352 nan 8.230 nan 0.000 0.438 233 L N 0.874 122.025 121.223 -0.119 0.000 2.030 233 L HA -0.319 4.020 4.340 -0.002 0.000 0.222 233 L C 2.726 179.537 176.870 -0.100 0.000 1.082 233 L CA 2.255 57.018 54.840 -0.128 0.000 0.785 233 L CB -1.017 40.867 42.059 -0.291 0.000 0.895 233 L HN 0.234 nan 8.230 nan 0.000 0.439 234 A N -0.759 121.981 122.820 -0.133 0.000 1.881 234 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 234 A C 2.391 179.949 177.584 -0.044 0.000 1.215 234 A CA 3.072 55.057 52.037 -0.086 0.000 0.648 234 A CB -1.417 17.522 19.000 -0.102 0.000 0.832 234 A HN 0.683 nan 8.150 nan 0.000 0.455 235 A N -1.512 121.280 122.820 -0.046 0.000 2.067 235 A HA 0.267 4.586 4.320 -0.002 0.000 0.217 235 A C 2.079 179.650 177.584 -0.021 0.000 1.156 235 A CA 1.261 53.281 52.037 -0.028 0.000 0.683 235 A CB -0.363 18.620 19.000 -0.028 0.000 0.808 235 A HN 0.466 nan 8.150 nan 0.000 0.455 236 L N -0.876 120.338 121.223 -0.015 0.000 2.221 236 L HA 0.080 4.419 4.340 -0.002 0.000 0.202 236 L C 0.931 177.807 176.870 0.010 0.000 1.074 236 L CA 0.170 55.001 54.840 -0.015 0.000 0.795 236 L CB -0.353 41.709 42.059 0.004 0.000 0.960 236 L HN 0.263 nan 8.230 nan 0.000 0.458 237 N N 1.140 119.851 118.700 0.018 0.000 2.406 237 N HA -0.001 4.738 4.740 -0.002 0.000 0.269 237 N C -0.750 174.809 175.510 0.083 0.000 1.210 237 N CA 0.590 53.659 53.050 0.031 0.000 0.966 237 N CB -0.374 38.117 38.487 0.007 0.000 1.293 237 N HN 0.230 nan 8.380 nan 0.000 0.491 238 H N 1.390 120.435 119.070 -0.042 0.000 2.967 238 H HA 0.075 4.630 4.556 -0.002 0.000 0.318 238 H C 0.039 175.341 175.328 -0.042 0.000 1.375 238 H CA -0.383 55.642 56.048 -0.038 0.000 1.132 238 H CB 1.022 30.759 29.762 -0.043 0.000 1.848 238 H HN 0.469 nan 8.280 nan 0.000 0.524 239 E N 0.348 120.335 120.200 -0.355 0.000 2.077 239 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 239 E C 0.590 177.247 176.600 0.095 0.000 0.989 239 E CA 0.860 57.193 56.400 -0.112 0.000 0.800 239 E CB 0.259 29.838 29.700 -0.202 0.000 0.746 239 E HN 0.432 nan 8.360 nan 0.000 0.452 240 Q N -0.277 119.732 119.800 0.349 0.000 2.387 240 Q HA 0.041 4.380 4.340 -0.002 0.000 0.211 240 Q C 1.486 177.453 176.000 -0.056 0.000 0.952 240 Q CA 0.386 56.250 55.803 0.101 0.000 0.957 240 Q CB 0.424 29.178 28.738 0.027 0.000 1.002 240 Q HN 0.272 nan 8.270 nan 0.000 0.502 241 A N 2.080 124.895 122.820 -0.009 0.000 1.927 241 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 241 A C -0.473 177.035 177.584 -0.126 0.000 1.185 241 A CA 1.328 53.321 52.037 -0.073 0.000 0.639 241 A CB -1.222 17.765 19.000 -0.023 0.000 0.820 241 A HN 0.312 nan 8.150 nan 0.000 0.451 242 P HA 0.054 nan 4.420 nan 0.000 0.225 242 P C 1.426 178.643 177.300 -0.137 0.000 1.156 242 P CA 1.376 64.426 63.100 -0.085 0.000 0.787 242 P CB 0.002 31.670 31.700 -0.053 0.000 0.802 243 A N 0.247 122.927 122.820 -0.233 0.000 1.898 243 A HA -0.096 4.223 4.320 -0.002 0.000 0.214 243 A C 2.253 179.314 177.584 -0.872 0.000 1.183 243 A CA 1.029 52.840 52.037 -0.377 0.000 0.622 243 A CB -0.846 17.965 19.000 -0.316 0.000 0.824 243 A HN 0.026 nan 8.150 nan 0.000 0.444 244 R N -0.533 119.391 120.500 -0.960 0.000 2.115 244 R HA 0.110 4.449 4.340 -0.002 0.000 0.226 244 R C 1.953 177.995 176.300 -0.431 0.000 1.100 244 R CA 0.891 56.297 56.100 -1.158 0.000 0.980 244 R CB -0.391 29.493 30.300 -0.695 0.000 0.875 244 R HN 0.460 nan 8.270 nan 0.000 0.445 245 L N -0.524 120.557 121.223 -0.237 0.000 2.046 245 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 245 L C 2.539 179.415 176.870 0.010 0.000 1.077 245 L CA 1.607 56.414 54.840 -0.055 0.000 0.747 245 L CB -0.538 41.509 42.059 -0.020 0.000 0.896 245 L HN 0.279 nan 8.230 nan 0.000 0.432 246 H N -0.746 118.261 119.070 -0.104 0.000 2.390 246 H HA -0.253 4.302 4.556 -0.002 0.000 0.298 246 H C 1.914 177.338 175.328 0.161 0.000 1.106 246 H CA 2.120 58.177 56.048 0.014 0.000 1.297 246 H CB -0.088 29.676 29.762 0.003 0.000 1.375 246 H HN 0.245 nan 8.280 nan 0.000 0.509 247 W N 0.240 121.503 121.300 -0.061 0.000 2.358 247 W HA -0.131 4.528 4.660 -0.001 0.000 0.303 247 W C 2.367 178.815 176.519 -0.118 0.000 1.208 247 W CA 0.925 58.195 57.345 -0.125 0.000 1.274 247 W CB -1.407 28.015 29.460 -0.063 0.000 1.138 247 W HN 0.352 nan 8.180 nan 0.000 0.515 248 L N 1.195 122.526 121.223 0.180 0.000 2.093 248 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 248 L C 2.280 179.204 176.870 0.090 0.000 1.085 248 L CA 2.491 57.408 54.840 0.127 0.000 0.755 248 L CB -1.215 40.922 42.059 0.130 0.000 0.904 248 L HN -0.100 nan 8.230 nan 0.000 0.435 249 A N -0.966 121.880 122.820 0.044 0.000 1.930 249 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 249 A C 2.351 179.926 177.584 -0.015 0.000 1.175 249 A CA 2.017 54.069 52.037 0.025 0.000 0.627 249 A CB -1.284 17.728 19.000 0.019 0.000 0.815 249 A HN 0.618 nan 8.150 nan 0.000 0.443 250 T N -1.777 112.721 114.554 -0.093 0.000 2.867 250 T HA -0.008 4.341 4.350 -0.002 0.000 0.268 250 T C 1.850 176.540 174.700 -0.017 0.000 1.057 250 T CA 1.211 63.260 62.100 -0.086 0.000 1.136 250 T CB -0.488 68.282 68.868 -0.163 0.000 0.874 250 T HN 0.276 nan 8.240 nan 0.000 0.466 251 L N 0.302 121.529 121.223 0.006 0.000 1.994 251 L HA 0.016 4.355 4.340 -0.002 0.000 0.208 251 L C 2.872 179.775 176.870 0.055 0.000 1.071 251 L CA 1.375 56.231 54.840 0.026 0.000 0.745 251 L CB -0.605 41.474 42.059 0.034 0.000 0.892 251 L HN 0.273 nan 8.230 nan 0.000 0.431 252 L N -0.819 120.452 121.223 0.080 0.000 2.081 252 L HA -0.306 4.033 4.340 -0.002 0.000 0.212 252 L C 2.622 179.539 176.870 0.078 0.000 1.080 252 L CA 1.622 56.522 54.840 0.100 0.000 0.754 252 L CB -0.360 41.760 42.059 0.102 0.000 0.893 252 L HN 0.411 nan 8.230 nan 0.000 0.433 253 M N -0.568 119.062 119.600 0.051 0.000 2.288 253 M HA -0.149 4.330 4.480 -0.002 0.000 0.266 253 M C 1.581 177.913 176.300 0.053 0.000 1.072 253 M CA 1.550 56.878 55.300 0.047 0.000 1.132 253 M CB -0.053 32.563 32.600 0.027 0.000 1.386 253 M HN 0.068 nan 8.290 nan 0.000 0.432 254 D N 0.884 121.309 120.400 0.042 0.000 2.144 254 D HA -0.102 4.537 4.640 -0.002 0.000 0.199 254 D C 2.009 178.338 176.300 0.049 0.000 0.984 254 D CA 1.615 55.637 54.000 0.037 0.000 0.834 254 D CB -0.319 40.494 40.800 0.020 0.000 0.955 254 D HN 0.530 nan 8.370 nan 0.000 0.465 255 A N 1.157 124.015 122.820 0.063 0.000 1.841 255 A HA -0.159 4.161 4.320 -0.002 0.000 0.216 255 A C 2.394 180.060 177.584 0.136 0.000 1.199 255 A CA 1.025 53.107 52.037 0.075 0.000 0.621 255 A CB -1.084 17.984 19.000 0.115 0.000 0.835 255 A HN 0.223 nan 8.150 nan 0.000 0.445 256 L N -0.617 120.714 121.223 0.180 0.000 2.089 256 L HA -0.284 4.055 4.340 -0.002 0.000 0.213 256 L C 2.585 179.613 176.870 0.263 0.000 1.079 256 L CA 1.930 56.913 54.840 0.238 0.000 0.758 256 L CB -0.299 41.852 42.059 0.154 0.000 0.891 256 L HN 0.444 nan 8.230 nan 0.000 0.433 257 K N -0.912 119.578 120.400 0.150 0.000 2.155 257 K HA -0.123 4.196 4.320 -0.002 0.000 0.203 257 K C 2.142 178.824 176.600 0.138 0.000 1.052 257 K CA 0.791 57.156 56.287 0.129 0.000 0.948 257 K CB -0.049 32.486 32.500 0.059 0.000 0.728 257 K HN 0.312 nan 8.250 nan 0.000 0.448 258 R N -0.001 120.542 120.500 0.073 0.000 2.115 258 R HA -0.046 4.293 4.340 -0.002 0.000 0.226 258 R C 1.905 178.188 176.300 -0.028 0.000 1.100 258 R CA 0.757 56.855 56.100 -0.004 0.000 0.980 258 R CB -0.146 30.106 30.300 -0.079 0.000 0.875 258 R HN 0.315 nan 8.270 nan 0.000 0.445 259 H N -0.545 118.548 119.070 0.038 0.000 2.543 259 H HA -0.078 4.478 4.556 -0.001 0.000 0.286 259 H C 1.016 176.227 175.328 -0.195 0.000 1.037 259 H CA 1.081 57.088 56.048 -0.067 0.000 1.250 259 H CB 0.238 29.947 29.762 -0.088 0.000 1.373 259 H HN 0.355 nan 8.280 nan 0.000 0.580 260 H N -1.311 117.816 119.070 0.095 0.000 2.755 260 H HA 0.142 4.697 4.556 -0.002 0.000 0.273 260 H C 1.085 176.429 175.328 0.026 0.000 1.055 260 H CA 0.515 56.595 56.048 0.054 0.000 1.191 260 H CB 1.017 30.805 29.762 0.044 0.000 1.536 260 H HN 0.386 nan 8.280 nan 0.000 0.529 261 G N 1.898 110.758 108.800 0.100 0.000 2.295 261 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.287 261 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.287 261 G C 0.472 175.406 174.900 0.056 0.000 1.055 261 G CA 0.360 45.491 45.100 0.052 0.000 0.922 261 G HN 0.626 nan 8.290 nan 0.000 0.503 262 A N -0.747 122.113 122.820 0.067 0.000 2.346 262 A HA 0.883 5.202 4.320 -0.002 0.000 0.252 262 A C 1.594 179.196 177.584 0.029 0.000 1.089 262 A CA 0.767 52.833 52.037 0.048 0.000 0.797 262 A CB 0.518 19.544 19.000 0.044 0.000 1.047 262 A HN 1.740 nan 8.150 nan 0.000 0.494 263 A N -0.028 122.805 122.820 0.021 0.000 1.844 263 A HA 0.096 4.415 4.320 -0.002 0.000 0.212 263 A C 1.356 178.950 177.584 0.015 0.000 1.221 263 A CA 1.320 53.367 52.037 0.016 0.000 0.607 263 A CB -0.765 18.243 19.000 0.014 0.000 0.878 263 A HN 0.914 nan 8.150 nan 0.000 0.451 264 Q N 0.641 120.450 119.800 0.016 0.000 2.286 264 Q HA 0.450 4.789 4.340 -0.002 0.000 0.257 264 Q C -0.451 175.560 176.000 0.018 0.000 0.941 264 Q CA -0.400 55.413 55.803 0.017 0.000 0.912 264 Q CB 0.973 29.721 28.738 0.017 0.000 1.192 264 Q HN 0.523 nan 8.270 nan 0.000 0.410 265 V N 1.002 120.927 119.914 0.018 0.000 3.096 265 V HA 0.427 4.546 4.120 -0.002 0.000 0.319 265 V C 0.575 176.681 176.094 0.020 0.000 1.103 265 V CA -0.400 61.910 62.300 0.018 0.000 1.016 265 V CB 1.389 33.220 31.823 0.014 0.000 1.090 265 V HN 0.931 nan 8.190 nan 0.000 0.449 266 T N 1.563 116.129 114.554 0.019 0.000 2.770 266 T HA 0.007 4.356 4.350 -0.002 0.000 0.258 266 T C 0.886 175.597 174.700 0.017 0.000 1.039 266 T CA 1.971 64.085 62.100 0.023 0.000 1.143 266 T CB -0.416 68.466 68.868 0.022 0.000 0.866 266 T HN 0.858 nan 8.240 nan 0.000 0.428 267 N N 1.904 120.604 118.700 0.000 0.000 3.243 267 N HA 0.196 4.935 4.740 -0.002 0.000 0.310 267 N C 0.911 176.423 175.510 0.003 0.000 1.313 267 N CA -0.107 52.935 53.050 -0.013 0.000 1.204 267 N CB 0.053 38.510 38.487 -0.049 0.000 1.483 267 N HN 0.043 nan 8.380 nan 0.000 0.553 268 V N 0.265 120.193 119.914 0.022 0.000 2.613 268 V HA -0.322 3.797 4.120 -0.002 0.000 0.259 268 V C 1.937 178.050 176.094 0.032 0.000 1.099 268 V CA 2.103 64.419 62.300 0.027 0.000 1.115 268 V CB -0.492 31.353 31.823 0.037 0.000 0.686 268 V HN 0.672 nan 8.190 nan 0.000 0.481 269 D N 0.673 121.098 120.400 0.043 0.000 2.305 269 D HA -0.045 4.594 4.640 -0.002 0.000 0.206 269 D C 1.001 177.312 176.300 0.017 0.000 0.974 269 D CA 1.149 55.183 54.000 0.058 0.000 0.871 269 D CB 0.029 40.912 40.800 0.139 0.000 0.947 269 D HN 0.522 nan 8.370 nan 0.000 0.516 270 V N -1.618 118.287 119.914 -0.016 0.000 2.271 270 V HA 0.411 4.530 4.120 -0.002 0.000 0.259 270 V C -2.423 173.657 176.094 -0.023 0.000 1.030 270 V CA -1.494 60.787 62.300 -0.032 0.000 0.957 270 V CB 1.220 33.000 31.823 -0.071 0.000 1.186 270 V HN -0.199 nan 8.190 nan 0.000 0.471 271 P HA 0.175 nan 4.420 nan 0.000 0.245 271 P C 1.633 178.927 177.300 -0.010 0.000 1.206 271 P CA 1.034 64.129 63.100 -0.009 0.000 0.781 271 P CB 0.469 32.167 31.700 -0.004 0.000 0.994 272 G N 0.802 109.595 108.800 -0.012 0.000 2.404 272 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 272 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 272 G C 1.321 176.215 174.900 -0.010 0.000 1.174 272 G CA 0.418 45.512 45.100 -0.010 0.000 0.780 272 G HN 0.215 nan 8.290 nan 0.000 0.537 273 L N 0.940 122.150 121.223 -0.022 0.000 2.056 273 L HA 0.013 4.352 4.340 -0.002 0.000 0.207 273 L C 2.988 179.856 176.870 -0.005 0.000 1.078 273 L CA 1.257 56.083 54.840 -0.024 0.000 0.749 273 L CB -0.521 41.511 42.059 -0.046 0.000 0.901 273 L HN 0.091 nan 8.230 nan 0.000 0.433 274 V N -0.001 119.910 119.914 -0.006 0.000 2.332 274 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 274 V C 2.746 178.842 176.094 0.004 0.000 1.055 274 V CA 1.730 64.032 62.300 0.004 0.000 1.038 274 V CB -1.526 30.295 31.823 -0.003 0.000 0.651 274 V HN 0.598 nan 8.190 nan 0.000 0.450 275 A N -0.340 122.478 122.820 -0.003 0.000 1.841 275 A HA -0.233 4.086 4.320 -0.002 0.000 0.214 275 A C 2.169 179.770 177.584 0.029 0.000 1.195 275 A CA 1.769 53.801 52.037 -0.008 0.000 0.611 275 A CB -0.626 18.368 19.000 -0.011 0.000 0.835 275 A HN 0.550 nan 8.150 nan 0.000 0.443 276 E N -0.508 119.726 120.200 0.057 0.000 2.267 276 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 276 E C 1.787 178.504 176.600 0.194 0.000 0.998 276 E CA 0.801 57.285 56.400 0.141 0.000 0.830 276 E CB -0.264 29.491 29.700 0.091 0.000 0.751 276 E HN 0.600 nan 8.360 nan 0.000 0.491 277 L N -0.196 121.098 121.223 0.117 0.000 2.072 277 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 277 L C 2.332 179.300 176.870 0.164 0.000 1.079 277 L CA 1.138 56.069 54.840 0.153 0.000 0.752 277 L CB -0.231 41.904 42.059 0.127 0.000 0.906 277 L HN 0.122 nan 8.230 nan 0.000 0.436 278 A N -0.690 122.171 122.820 0.069 0.000 2.067 278 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 278 A C 1.971 179.574 177.584 0.032 0.000 1.158 278 A CA 1.875 53.888 52.037 -0.039 0.000 0.661 278 A CB -0.559 18.230 19.000 -0.351 0.000 0.801 278 A HN 0.449 nan 8.150 nan 0.000 0.452 279 N N -1.104 117.622 118.700 0.044 0.000 2.278 279 N HA -0.027 4.712 4.740 -0.002 0.000 0.181 279 N C 0.993 176.442 175.510 -0.101 0.000 1.023 279 N CA 1.123 54.139 53.050 -0.057 0.000 0.862 279 N CB -0.116 38.282 38.487 -0.149 0.000 1.003 279 N HN 0.589 nan 8.380 nan 0.000 0.431 280 H N -1.316 117.799 119.070 0.076 0.000 2.529 280 H HA 0.414 4.969 4.556 -0.002 0.000 0.277 280 H C -0.842 174.549 175.328 0.104 0.000 1.004 280 H CA -0.012 56.083 56.048 0.078 0.000 1.167 280 H CB 0.322 30.123 29.762 0.065 0.000 1.445 280 H HN 0.034 nan 8.280 nan 0.000 0.554 281 L N 0.968 122.322 121.223 0.219 0.000 2.409 281 L HA 0.311 4.651 4.340 -0.002 0.000 0.272 281 L C -0.063 176.867 176.870 0.100 0.000 0.980 281 L CA -0.767 54.170 54.840 0.162 0.000 0.826 281 L CB 1.943 44.111 42.059 0.182 0.000 1.268 281 L HN 0.055 nan 8.230 nan 0.000 0.407 282 S N 2.033 117.738 115.700 0.008 0.000 2.560 282 S HA 0.181 4.650 4.470 -0.002 0.000 0.284 282 S C -1.884 172.619 174.600 -0.162 0.000 1.327 282 S CA -0.876 57.262 58.200 -0.103 0.000 1.055 282 S CB 0.453 63.600 63.200 -0.088 0.000 0.868 282 S HN 0.458 nan 8.310 nan 0.000 0.506 283 P HA -0.224 nan 4.420 nan 0.000 0.217 283 P C 1.930 179.144 177.300 -0.143 0.000 1.151 283 P CA 1.920 64.848 63.100 -0.287 0.000 0.849 283 P CB -0.247 31.232 31.700 -0.369 0.000 0.787 284 S N -0.456 115.160 115.700 -0.141 0.000 2.359 284 S HA -0.200 4.269 4.470 -0.002 0.000 0.224 284 S C 2.001 176.521 174.600 -0.133 0.000 1.035 284 S CA 1.153 59.281 58.200 -0.119 0.000 1.018 284 S CB -0.969 62.166 63.200 -0.108 0.000 0.876 284 S HN 0.115 nan 8.310 nan 0.000 0.448 285 R N 0.732 121.161 120.500 -0.120 0.000 2.075 285 R HA 0.259 4.598 4.340 -0.002 0.000 0.226 285 R C 2.516 178.751 176.300 -0.108 0.000 1.114 285 R CA 1.029 57.049 56.100 -0.135 0.000 0.972 285 R CB -0.683 29.563 30.300 -0.090 0.000 0.869 285 R HN 0.371 nan 8.270 nan 0.000 0.437 286 L N 0.994 122.189 121.223 -0.047 0.000 2.021 286 L HA -0.323 4.016 4.340 -0.002 0.000 0.215 286 L C 2.834 179.689 176.870 -0.024 0.000 1.074 286 L CA 1.819 56.663 54.840 0.007 0.000 0.760 286 L CB -0.471 41.627 42.059 0.065 0.000 0.889 286 L HN 0.354 nan 8.230 nan 0.000 0.433 287 Q N -0.632 119.136 119.800 -0.053 0.000 2.137 287 Q HA -0.141 4.198 4.340 -0.002 0.000 0.198 287 Q C 2.235 178.167 176.000 -0.113 0.000 0.960 287 Q CA 1.198 56.965 55.803 -0.060 0.000 0.847 287 Q CB 0.036 28.742 28.738 -0.053 0.000 0.915 287 Q HN 0.500 nan 8.270 nan 0.000 0.448 288 A N 0.893 123.597 122.820 -0.193 0.000 1.933 288 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 288 A C 1.946 179.364 177.584 -0.277 0.000 1.175 288 A CA 1.214 53.061 52.037 -0.317 0.000 0.628 288 A CB -0.556 18.115 19.000 -0.548 0.000 0.814 288 A HN 0.475 nan 8.150 nan 0.000 0.444 289 I N -0.937 119.515 120.570 -0.198 0.000 2.286 289 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 289 I C 2.391 178.504 176.117 -0.007 0.000 1.104 289 I CA 0.937 62.195 61.300 -0.071 0.000 1.397 289 I CB -0.312 37.627 38.000 -0.101 0.000 1.072 289 I HN 0.379 nan 8.210 nan 0.000 0.417 290 L N 1.521 122.738 121.223 -0.010 0.000 2.043 290 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 290 L C 2.316 179.200 176.870 0.024 0.000 1.075 290 L CA 2.320 57.174 54.840 0.023 0.000 0.752 290 L CB -1.255 40.813 42.059 0.016 0.000 0.891 290 L HN 0.212 nan 8.230 nan 0.000 0.432 291 G N -1.033 107.759 108.800 -0.012 0.000 2.545 291 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 291 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 291 G C 1.332 176.266 174.900 0.056 0.000 1.218 291 G CA 0.962 46.056 45.100 -0.009 0.000 0.787 291 G HN 0.443 nan 8.290 nan 0.000 0.571 292 D N -0.182 120.266 120.400 0.080 0.000 2.144 292 D HA -0.060 4.579 4.640 -0.002 0.000 0.199 292 D C 2.766 179.154 176.300 0.146 0.000 0.984 292 D CA 0.484 54.583 54.000 0.164 0.000 0.834 292 D CB -0.438 40.495 40.800 0.221 0.000 0.955 292 D HN 0.136 nan 8.370 nan 0.000 0.465 293 V N 0.495 120.476 119.914 0.112 0.000 2.231 293 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 293 V C 2.701 178.853 176.094 0.096 0.000 1.054 293 V CA 1.603 63.963 62.300 0.100 0.000 1.015 293 V CB -0.462 31.420 31.823 0.098 0.000 0.638 293 V HN 0.318 nan 8.190 nan 0.000 0.444 294 C N -1.052 118.309 119.300 0.102 0.000 2.413 294 C HA -0.195 4.264 4.460 -0.002 0.000 0.277 294 C C 2.616 177.685 174.990 0.133 0.000 1.265 294 C CA 1.387 60.469 59.018 0.107 0.000 1.752 294 C CB -1.465 26.334 27.740 0.098 0.000 1.998 294 C HN 0.717 nan 8.230 nan 0.000 0.489 295 H N 0.103 119.195 119.070 0.037 0.000 2.333 295 H HA -0.057 4.498 4.556 -0.002 0.000 0.302 295 H C 2.105 177.454 175.328 0.035 0.000 1.075 295 H CA 1.260 57.329 56.048 0.034 0.000 1.348 295 H CB -0.020 29.762 29.762 0.034 0.000 1.393 295 H HN 0.261 nan 8.280 nan 0.000 0.509 296 I N 1.296 121.826 120.570 -0.066 0.000 2.423 296 I HA -0.246 3.923 4.170 -0.002 0.000 0.254 296 I C 2.699 178.771 176.117 -0.076 0.000 1.151 296 I CA 1.015 62.245 61.300 -0.115 0.000 1.421 296 I CB -0.890 37.101 38.000 -0.015 0.000 1.079 296 I HN 0.344 nan 8.210 nan 0.000 0.431 297 R N 1.011 121.499 120.500 -0.021 0.000 2.062 297 R HA -0.226 4.113 4.340 -0.002 0.000 0.231 297 R C 2.236 178.523 176.300 -0.023 0.000 1.136 297 R CA 1.718 57.813 56.100 -0.009 0.000 0.948 297 R CB -0.120 30.196 30.300 0.027 0.000 0.845 297 R HN 0.135 nan 8.270 nan 0.000 0.430 298 E N 1.001 121.192 120.200 -0.016 0.000 2.068 298 E HA -0.279 4.070 4.350 -0.002 0.000 0.207 298 E C 1.943 178.514 176.600 -0.048 0.000 1.032 298 E CA 2.402 58.793 56.400 -0.015 0.000 0.839 298 E CB -0.252 29.459 29.700 0.018 0.000 0.758 298 E HN 0.486 nan 8.360 nan 0.000 0.457 299 Q N -0.219 119.514 119.800 -0.110 0.000 2.135 299 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 299 Q C 2.544 178.507 176.000 -0.062 0.000 0.981 299 Q CA 1.399 57.142 55.803 -0.101 0.000 0.856 299 Q CB -0.285 28.354 28.738 -0.164 0.000 0.902 299 Q HN 0.346 nan 8.270 nan 0.000 0.425 300 L N -0.021 121.167 121.223 -0.057 0.000 2.129 300 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 300 L C 2.271 179.124 176.870 -0.028 0.000 1.087 300 L CA 1.140 55.958 54.840 -0.037 0.000 0.757 300 L CB -0.166 41.874 42.059 -0.032 0.000 0.896 300 L HN 0.397 nan 8.230 nan 0.000 0.434 301 M N -2.243 117.342 119.600 -0.025 0.000 2.534 301 M HA -0.012 4.467 4.480 -0.002 0.000 0.263 301 M C 2.173 178.466 176.300 -0.011 0.000 1.152 301 M CA 1.034 56.324 55.300 -0.016 0.000 1.145 301 M CB 0.194 32.788 32.600 -0.011 0.000 1.333 301 M HN 0.246 nan 8.290 nan 0.000 0.477 302 S N -0.626 115.065 115.700 -0.014 0.000 2.506 302 S HA 0.172 4.641 4.470 -0.002 0.000 0.219 302 S C 0.601 175.196 174.600 -0.009 0.000 1.031 302 S CA -0.421 57.774 58.200 -0.007 0.000 0.911 302 S CB -0.108 63.092 63.200 -0.001 0.000 0.812 302 S HN 0.131 nan 8.310 nan 0.000 0.497 303 V N 4.169 124.073 119.914 -0.016 0.000 2.432 303 V HA 0.360 4.479 4.120 -0.002 0.000 0.275 303 V C 0.239 176.325 176.094 -0.012 0.000 1.043 303 V CA -0.479 61.813 62.300 -0.014 0.000 0.925 303 V CB 0.844 32.655 31.823 -0.019 0.000 0.985 303 V HN 0.577 nan 8.190 nan 0.000 0.466 304 T N 1.791 116.340 114.554 -0.008 0.000 2.737 304 T HA 0.491 4.840 4.350 -0.002 0.000 0.296 304 T C 1.247 175.942 174.700 -0.009 0.000 0.922 304 T CA 0.266 62.362 62.100 -0.008 0.000 1.079 304 T CB 0.903 69.768 68.868 -0.005 0.000 0.892 304 T HN 1.486 nan 8.240 nan 0.000 0.514 305 G N 2.887 111.681 108.800 -0.010 0.000 2.184 305 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.264 305 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.264 305 G C 0.169 175.062 174.900 -0.011 0.000 0.975 305 G CA 0.014 45.107 45.100 -0.010 0.000 0.642 305 G HN 0.976 nan 8.290 nan 0.000 0.536 306 I N 1.044 121.606 120.570 -0.013 0.000 2.880 306 I HA 0.109 4.278 4.170 -0.002 0.000 0.296 306 I C 0.632 176.741 176.117 -0.014 0.000 1.220 306 I CA -0.205 61.087 61.300 -0.014 0.000 1.435 306 I CB 0.375 38.364 38.000 -0.019 0.000 1.339 306 I HN 0.224 nan 8.210 nan 0.000 0.583 307 N N 6.771 125.464 118.700 -0.011 0.000 2.401 307 N HA 0.084 4.823 4.740 -0.002 0.000 0.255 307 N C 0.778 176.284 175.510 -0.007 0.000 1.110 307 N CA 0.197 53.242 53.050 -0.008 0.000 0.949 307 N CB 0.658 39.142 38.487 -0.004 0.000 1.110 307 N HN 0.637 nan 8.380 nan 0.000 0.490 308 R N 2.998 123.493 120.500 -0.009 0.000 2.082 308 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 308 R C 1.414 177.717 176.300 0.005 0.000 1.136 308 R CA 1.705 57.801 56.100 -0.006 0.000 0.935 308 R CB -0.114 30.179 30.300 -0.012 0.000 0.842 308 R HN 0.752 nan 8.270 nan 0.000 0.430 309 E N 0.103 120.308 120.200 0.007 0.000 2.065 309 E HA -0.260 4.089 4.350 -0.002 0.000 0.201 309 E C 2.006 178.625 176.600 0.032 0.000 1.016 309 E CA 1.674 58.086 56.400 0.021 0.000 0.818 309 E CB -0.136 29.575 29.700 0.019 0.000 0.749 309 E HN 0.214 nan 8.360 nan 0.000 0.453 310 L N 0.566 121.802 121.223 0.021 0.000 2.017 310 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 310 L C 2.221 179.103 176.870 0.021 0.000 1.073 310 L CA 1.467 56.320 54.840 0.022 0.000 0.745 310 L CB -0.645 41.420 42.059 0.010 0.000 0.894 310 L HN 0.184 nan 8.230 nan 0.000 0.432 311 L N -0.561 120.669 121.223 0.011 0.000 1.994 311 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 311 L C 2.446 179.330 176.870 0.024 0.000 1.071 311 L CA 1.909 56.753 54.840 0.008 0.000 0.745 311 L CB -0.596 41.458 42.059 -0.009 0.000 0.892 311 L HN 0.243 nan 8.230 nan 0.000 0.431 312 I N -1.521 119.067 120.570 0.031 0.000 2.226 312 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 312 I C 2.283 178.449 176.117 0.082 0.000 1.100 312 I CA 1.457 62.786 61.300 0.049 0.000 1.374 312 I CB -0.500 37.525 38.000 0.041 0.000 1.057 312 I HN 0.286 nan 8.210 nan 0.000 0.413 313 T N -0.023 114.587 114.554 0.095 0.000 2.684 313 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 313 T C 1.622 176.387 174.700 0.108 0.000 1.036 313 T CA 1.940 64.134 62.100 0.156 0.000 1.148 313 T CB -0.343 68.626 68.868 0.168 0.000 0.863 313 T HN 0.386 nan 8.240 nan 0.000 0.436 314 D N 0.953 121.384 120.400 0.051 0.000 2.103 314 D HA -0.119 4.520 4.640 -0.002 0.000 0.190 314 D C 2.139 178.447 176.300 0.012 0.000 0.997 314 D CA 1.047 55.055 54.000 0.012 0.000 0.833 314 D CB -0.615 40.185 40.800 0.000 0.000 0.961 314 D HN 0.231 nan 8.370 nan 0.000 0.447 315 L N 0.209 121.452 121.223 0.033 0.000 2.089 315 L HA -0.183 4.156 4.340 -0.002 0.000 0.213 315 L C 2.343 179.244 176.870 0.052 0.000 1.079 315 L CA 1.524 56.389 54.840 0.042 0.000 0.758 315 L CB -0.349 41.750 42.059 0.066 0.000 0.891 315 L HN 0.197 nan 8.230 nan 0.000 0.433 316 L N -1.916 119.371 121.223 0.106 0.000 2.162 316 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 316 L C 2.399 179.339 176.870 0.116 0.000 1.086 316 L CA 0.692 55.635 54.840 0.172 0.000 0.778 316 L CB -0.425 41.800 42.059 0.277 0.000 0.928 316 L HN 0.286 nan 8.230 nan 0.000 0.446 317 L N -0.337 120.925 121.223 0.064 0.000 2.056 317 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 317 L C 2.729 179.545 176.870 -0.091 0.000 1.078 317 L CA 1.232 56.064 54.840 -0.014 0.000 0.749 317 L CB -0.552 41.466 42.059 -0.068 0.000 0.901 317 L HN 0.280 nan 8.230 nan 0.000 0.433 318 R N 0.433 120.844 120.500 -0.149 0.000 2.148 318 R HA -0.100 4.239 4.340 -0.002 0.000 0.227 318 R C 2.224 178.201 176.300 -0.538 0.000 1.103 318 R CA 0.953 56.857 56.100 -0.326 0.000 0.983 318 R CB -0.036 30.088 30.300 -0.293 0.000 0.874 318 R HN 0.300 nan 8.270 nan 0.000 0.451 319 I N 0.413 120.803 120.570 -0.301 0.000 2.233 319 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 319 I C 1.919 177.866 176.117 -0.283 0.000 1.093 319 I CA 1.277 62.413 61.300 -0.273 0.000 1.380 319 I CB -0.083 37.728 38.000 -0.314 0.000 1.067 319 I HN 0.205 nan 8.210 nan 0.000 0.413 320 E N -0.237 119.848 120.200 -0.192 0.000 2.130 320 E HA -0.312 4.038 4.350 -0.002 0.000 0.196 320 E C 2.097 178.667 176.600 -0.051 0.000 0.998 320 E CA 1.289 57.634 56.400 -0.092 0.000 0.806 320 E CB -0.209 29.515 29.700 0.039 0.000 0.738 320 E HN 0.522 nan 8.360 nan 0.000 0.459 321 H N -0.763 118.188 119.070 -0.198 0.000 2.353 321 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 321 H C 1.621 176.898 175.328 -0.085 0.000 1.090 321 H CA 1.343 57.294 56.048 -0.162 0.000 1.327 321 H CB 0.111 29.734 29.762 -0.231 0.000 1.383 321 H HN 0.235 nan 8.280 nan 0.000 0.508 322 Y N 0.838 121.102 120.300 -0.061 0.000 2.298 322 Y HA -0.201 4.348 4.550 -0.001 0.000 0.287 322 Y C 2.768 178.574 175.900 -0.156 0.000 1.164 322 Y CA 0.637 58.662 58.100 -0.124 0.000 1.229 322 Y CB -0.558 37.823 38.460 -0.132 0.000 0.977 322 Y HN 0.235 nan 8.280 nan 0.000 0.538 323 L N -0.638 120.584 121.223 -0.001 0.000 2.217 323 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 323 L C 1.004 177.850 176.870 -0.040 0.000 1.107 323 L CA 0.506 55.328 54.840 -0.030 0.000 0.783 323 L CB -0.538 41.501 42.059 -0.033 0.000 0.919 323 L HN 0.147 nan 8.230 nan 0.000 0.442 324 Q N 0.910 120.655 119.800 -0.091 0.000 2.386 324 Q HA 0.085 4.424 4.340 -0.002 0.000 0.282 324 Q C -2.054 173.888 176.000 -0.096 0.000 1.050 324 Q CA -1.133 54.601 55.803 -0.116 0.000 0.918 324 Q CB -0.067 28.528 28.738 -0.238 0.000 1.266 324 Q HN 0.062 nan 8.270 nan 0.000 0.423 325 P HA 0.222 nan 4.420 nan 0.000 0.285 325 P C 0.474 177.741 177.300 -0.056 0.000 1.259 325 P CA 0.249 63.319 63.100 -0.050 0.000 0.794 325 P CB 0.998 32.679 31.700 -0.032 0.000 0.940 326 G N 1.235 110.008 108.800 -0.046 0.000 2.267 326 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.257 326 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.257 326 G C 0.272 175.150 174.900 -0.037 0.000 0.998 326 G CA 0.043 45.121 45.100 -0.037 0.000 0.620 326 G HN 0.554 nan 8.290 nan 0.000 0.529 327 V N 1.179 121.055 119.914 -0.064 0.000 2.843 327 V HA 0.176 4.295 4.120 -0.002 0.000 0.305 327 V C 1.495 177.597 176.094 0.013 0.000 1.120 327 V CA 0.476 62.746 62.300 -0.049 0.000 1.254 327 V CB 1.399 33.135 31.823 -0.145 0.000 0.901 327 V HN 0.386 nan 8.190 nan 0.000 0.503 328 V N 6.716 126.662 119.914 0.055 0.000 2.555 328 V HA 0.211 4.330 4.120 -0.002 0.000 0.286 328 V C 0.322 176.457 176.094 0.069 0.000 1.044 328 V CA -0.054 62.275 62.300 0.048 0.000 1.026 328 V CB 0.922 32.779 31.823 0.056 0.000 0.981 328 V HN 0.540 nan 8.190 nan 0.000 0.480 329 L N 6.248 127.459 121.223 -0.019 0.000 2.375 329 L HA 0.516 4.855 4.340 -0.002 0.000 0.268 329 L C -2.034 174.772 176.870 -0.107 0.000 1.058 329 L CA -1.859 52.904 54.840 -0.127 0.000 0.803 329 L CB 0.842 42.757 42.059 -0.239 0.000 1.212 329 L HN 0.438 nan 8.230 nan 0.000 0.451 330 P HA 0.199 nan 4.420 nan 0.000 0.269 330 P C -1.195 176.003 177.300 -0.170 0.000 1.215 330 P CA -0.187 62.836 63.100 -0.129 0.000 0.780 330 P CB 0.818 32.439 31.700 -0.132 0.000 0.898 331 V N 3.533 123.321 119.914 -0.210 0.000 2.532 331 V HA 0.247 4.366 4.120 -0.002 0.000 0.294 331 V C -2.154 173.713 176.094 -0.378 0.000 1.036 331 V CA -1.468 60.700 62.300 -0.220 0.000 0.876 331 V CB 1.309 33.052 31.823 -0.133 0.000 1.012 331 V HN 0.560 nan 8.190 nan 0.000 0.432 332 P HA 0.150 nan 4.420 nan 0.000 0.270 332 P C -0.682 176.439 177.300 -0.299 0.000 1.216 332 P CA 0.186 63.072 63.100 -0.356 0.000 0.788 332 P CB 0.272 31.863 31.700 -0.182 0.000 0.883 333 H N 1.222 120.257 119.070 -0.057 0.000 2.569 333 H HA 0.567 5.122 4.556 -0.002 0.000 0.357 333 H C 0.511 175.821 175.328 -0.030 0.000 1.153 333 H CA -0.378 55.645 56.048 -0.042 0.000 1.193 333 H CB 0.891 30.626 29.762 -0.045 0.000 1.602 333 H HN 0.334 nan 8.280 nan 0.000 0.523 334 L N 0.000 121.297 121.223 0.124 0.000 2.949 334 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 334 L CA 0.000 54.872 54.840 0.054 0.000 0.813 334 L CB 0.000 42.083 42.059 0.040 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502