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 1fz5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N 1.401 121.004 119.600 0.004 0.000 2.149 3 M HA -0.025 4.454 4.480 -0.000 0.000 0.261 3 M C 0.817 177.120 176.300 0.005 0.000 1.064 3 M CA 1.921 57.223 55.300 0.005 0.000 1.102 3 M CB -0.321 32.282 32.600 0.004 0.000 1.369 3 M HN 0.810 nan 8.290 nan 0.000 0.408 4 L N -0.069 121.157 121.223 0.005 0.000 2.416 4 L HA 0.306 4.646 4.340 -0.000 0.000 0.216 4 L C 0.962 177.835 176.870 0.005 0.000 1.098 4 L CA 0.666 55.509 54.840 0.005 0.000 0.840 4 L CB -0.166 41.896 42.059 0.005 0.000 0.981 4 L HN 0.533 nan 8.230 nan 0.000 0.462 5 G N -0.184 108.619 108.800 0.005 0.000 2.733 5 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 5 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 5 G C 0.268 175.171 174.900 0.005 0.000 1.373 5 G CA -0.117 44.986 45.100 0.005 0.000 0.838 5 G HN 0.214 nan 8.290 nan 0.000 0.588 6 E N -0.005 120.198 120.200 0.005 0.000 2.122 6 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 6 E C 1.722 178.325 176.600 0.005 0.000 0.977 6 E CA 0.439 56.841 56.400 0.005 0.000 0.820 6 E CB 0.191 29.893 29.700 0.004 0.000 0.770 6 E HN 0.565 nan 8.360 nan 0.000 0.462 7 R N 1.967 122.470 120.500 0.005 0.000 2.484 7 R HA 0.040 4.380 4.340 -0.000 0.000 0.293 7 R C -0.577 175.726 176.300 0.005 0.000 1.023 7 R CA 0.225 56.328 56.100 0.005 0.000 1.037 7 R CB 0.409 30.712 30.300 0.006 0.000 0.951 7 R HN -0.082 nan 8.270 nan 0.000 0.418 8 R N 3.684 124.187 120.500 0.005 0.000 2.407 8 R HA 0.341 4.681 4.340 -0.000 0.000 0.303 8 R C -0.391 175.912 176.300 0.006 0.000 0.981 8 R CA -0.678 55.425 56.100 0.005 0.000 0.905 8 R CB 1.650 31.953 30.300 0.005 0.000 1.099 8 R HN 0.530 nan 8.270 nan 0.000 0.459 9 R N 0.767 121.271 120.500 0.006 0.000 2.445 9 R HA 0.197 4.537 4.340 -0.000 0.000 0.308 9 R C 1.080 177.384 176.300 0.007 0.000 0.961 9 R CA -0.449 55.655 56.100 0.007 0.000 0.862 9 R CB 1.730 32.034 30.300 0.008 0.000 1.144 9 R HN 0.896 nan 8.270 nan 0.000 0.447 10 G N 2.160 110.964 108.800 0.007 0.000 2.479 10 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 10 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 10 G C 1.021 175.925 174.900 0.007 0.000 1.115 10 G CA 0.560 45.664 45.100 0.007 0.000 0.757 10 G HN 0.418 nan 8.290 nan 0.000 0.560 11 L N 1.008 122.236 121.223 0.008 0.000 2.270 11 L HA 0.176 4.516 4.340 -0.000 0.000 0.210 11 L C 2.703 179.578 176.870 0.007 0.000 1.104 11 L CA 2.292 57.137 54.840 0.008 0.000 0.804 11 L CB -0.037 42.027 42.059 0.009 0.000 0.937 11 L HN 0.282 nan 8.230 nan 0.000 0.450 12 T N -5.413 109.145 114.554 0.007 0.000 2.969 12 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 12 T C 0.600 175.304 174.700 0.006 0.000 1.021 12 T CA -0.037 62.067 62.100 0.007 0.000 1.003 12 T CB -0.427 68.445 68.868 0.007 0.000 1.040 12 T HN 0.218 nan 8.240 nan 0.000 0.492 13 D N 3.378 123.782 120.400 0.006 0.000 2.346 13 D HA 0.243 4.883 4.640 -0.000 0.000 0.260 13 D C -1.468 174.835 176.300 0.005 0.000 1.252 13 D CA -1.847 52.156 54.000 0.005 0.000 0.895 13 D CB 1.289 42.092 40.800 0.005 0.000 1.097 13 D HN -0.011 nan 8.370 nan 0.000 0.489 14 P HA -0.254 nan 4.420 nan 0.000 0.217 14 P C 1.007 178.310 177.300 0.004 0.000 1.162 14 P CA 1.176 64.278 63.100 0.004 0.000 0.901 14 P CB 0.153 31.855 31.700 0.004 0.000 0.793 15 E N -0.859 119.344 120.200 0.004 0.000 2.012 15 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 15 E C 1.946 178.548 176.600 0.004 0.000 1.007 15 E CA 1.625 58.027 56.400 0.004 0.000 0.816 15 E CB -0.504 29.198 29.700 0.004 0.000 0.762 15 E HN 0.091 nan 8.360 nan 0.000 0.451 16 M N 0.292 119.894 119.600 0.004 0.000 2.108 16 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 16 M C 2.422 178.725 176.300 0.005 0.000 1.066 16 M CA 1.674 56.977 55.300 0.005 0.000 1.107 16 M CB -0.191 32.412 32.600 0.005 0.000 1.356 16 M HN 0.229 nan 8.290 nan 0.000 0.406 17 A N 0.356 123.179 122.820 0.005 0.000 1.902 17 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 17 A C 2.397 179.984 177.584 0.005 0.000 1.181 17 A CA 1.839 53.879 52.037 0.005 0.000 0.623 17 A CB -0.981 18.022 19.000 0.005 0.000 0.818 17 A HN 0.492 nan 8.150 nan 0.000 0.443 18 A N -0.571 122.252 122.820 0.004 0.000 1.908 18 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 18 A C 2.233 179.819 177.584 0.004 0.000 1.181 18 A CA 1.872 53.911 52.037 0.004 0.000 0.627 18 A CB -0.928 18.074 19.000 0.004 0.000 0.818 18 A HN 0.392 nan 8.150 nan 0.000 0.445 19 V N 0.063 119.980 119.914 0.004 0.000 2.358 19 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 19 V C 2.412 178.508 176.094 0.004 0.000 1.047 19 V CA 1.951 64.253 62.300 0.004 0.000 1.035 19 V CB -0.582 31.243 31.823 0.004 0.000 0.658 19 V HN 0.575 nan 8.190 nan 0.000 0.452 20 I N -0.529 120.044 120.570 0.004 0.000 2.179 20 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 20 I C 2.314 178.434 176.117 0.005 0.000 1.088 20 I CA 1.614 62.917 61.300 0.005 0.000 1.357 20 I CB -0.292 37.712 38.000 0.005 0.000 1.051 20 I HN 0.255 nan 8.210 nan 0.000 0.409 21 L N 0.551 121.776 121.223 0.004 0.000 2.083 21 L HA -0.242 4.097 4.340 -0.000 0.000 0.209 21 L C 2.564 179.436 176.870 0.004 0.000 1.083 21 L CA 1.426 56.268 54.840 0.004 0.000 0.752 21 L CB -0.576 41.486 42.059 0.004 0.000 0.899 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 K N 0.387 120.789 120.400 0.003 0.000 2.283 22 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 22 K C 1.857 178.459 176.600 0.003 0.000 1.048 22 K CA 1.101 57.390 56.287 0.003 0.000 0.948 22 K CB 0.039 32.540 32.500 0.003 0.000 0.742 22 K HN 0.285 nan 8.250 nan 0.000 0.458 23 A N 0.623 123.445 122.820 0.003 0.000 2.178 23 A HA 0.190 4.510 4.320 -0.000 0.000 0.211 23 A C 0.582 178.168 177.584 0.003 0.000 1.157 23 A CA -0.158 51.881 52.037 0.003 0.000 0.780 23 A CB -0.074 18.928 19.000 0.003 0.000 0.828 23 A HN 0.177 nan 8.150 nan 0.000 0.476 24 L N 1.858 123.083 121.223 0.003 0.000 2.461 24 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 24 L C -1.519 175.352 176.870 0.003 0.000 1.197 24 L CA -1.508 53.334 54.840 0.003 0.000 0.836 24 L CB 0.224 42.286 42.059 0.004 0.000 1.105 24 L HN 0.257 nan 8.230 nan 0.000 0.477 25 P HA 0.137 nan 4.420 nan 0.000 0.277 25 P C -0.052 177.249 177.300 0.001 0.000 1.271 25 P CA -0.496 62.604 63.100 0.001 0.000 0.795 25 P CB 1.032 32.732 31.700 0.001 0.000 1.101 26 E N -0.528 119.672 120.200 0.000 0.000 2.107 26 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 26 E C 0.603 177.203 176.600 0.000 0.000 0.982 26 E CA 0.773 57.174 56.400 0.000 0.000 0.809 26 E CB 0.085 29.785 29.700 -0.000 0.000 0.756 26 E HN 0.566 nan 8.360 nan 0.000 0.459 27 A N 0.774 123.594 122.820 -0.001 0.000 2.569 27 A HA 0.542 4.862 4.320 -0.000 0.000 0.290 27 A C -2.667 174.916 177.584 -0.002 0.000 1.136 27 A CA -1.390 50.647 52.037 -0.001 0.000 0.710 27 A CB 0.715 19.714 19.000 -0.002 0.000 1.303 27 A HN -0.159 nan 8.150 nan 0.000 0.413 28 P HA 0.190 nan 4.420 nan 0.000 0.266 28 P C 0.352 177.649 177.300 -0.005 0.000 1.195 28 P CA -0.041 63.057 63.100 -0.002 0.000 0.768 28 P CB 0.348 32.046 31.700 -0.003 0.000 0.838 29 L N 0.814 122.034 121.223 -0.005 0.000 2.675 29 L HA 0.082 4.422 4.340 -0.000 0.000 0.238 29 L C 0.625 177.488 176.870 -0.013 0.000 1.155 29 L CA 0.983 55.819 54.840 -0.007 0.000 0.881 29 L CB -0.399 41.658 42.059 -0.004 0.000 1.008 29 L HN 0.447 nan 8.230 nan 0.000 0.443 30 D N -1.486 118.904 120.400 -0.017 0.000 2.812 30 D HA 0.131 4.771 4.640 -0.000 0.000 0.210 30 D C 0.417 176.698 176.300 -0.032 0.000 1.260 30 D CA -0.078 53.904 54.000 -0.030 0.000 0.817 30 D CB 1.858 42.637 40.800 -0.035 0.000 1.694 30 D HN -0.064 nan 8.370 nan 0.000 0.530 31 G N 2.152 110.928 108.800 -0.041 0.000 2.813 31 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 31 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 31 G C 0.806 175.677 174.900 -0.049 0.000 1.150 31 G CA -0.115 44.963 45.100 -0.036 0.000 0.785 31 G HN 0.363 nan 8.290 nan 0.000 0.535 32 N N 2.050 120.701 118.700 -0.082 0.000 2.739 32 N HA -0.000 4.740 4.740 -0.000 0.000 0.266 32 N C 0.952 176.427 175.510 -0.058 0.000 1.168 32 N CA -0.363 52.616 53.050 -0.118 0.000 1.055 32 N CB -0.484 37.840 38.487 -0.271 0.000 1.393 32 N HN 0.456 nan 8.380 nan 0.000 0.514 33 N N 1.261 119.951 118.700 -0.017 0.000 2.362 33 N HA -0.020 4.720 4.740 -0.000 0.000 0.211 33 N C -0.501 175.034 175.510 0.042 0.000 1.170 33 N CA -0.043 53.016 53.050 0.015 0.000 0.828 33 N CB 0.249 38.743 38.487 0.011 0.000 1.034 33 N HN 0.216 nan 8.380 nan 0.000 0.475 34 K N 1.648 122.088 120.400 0.067 0.000 2.300 34 K HA 0.159 4.479 4.320 -0.000 0.000 0.264 34 K C -0.023 176.695 176.600 0.195 0.000 1.083 34 K CA -0.571 55.782 56.287 0.109 0.000 0.958 34 K CB 0.887 33.456 32.500 0.115 0.000 1.318 34 K HN 0.150 nan 8.250 nan 0.000 0.448 35 M N 1.954 121.624 119.600 0.117 0.000 2.252 35 M HA 0.021 4.501 4.480 -0.000 0.000 0.348 35 M C 0.727 177.028 176.300 0.001 0.000 1.334 35 M CA 1.622 56.983 55.300 0.101 0.000 1.071 35 M CB -0.099 32.521 32.600 0.034 0.000 1.763 35 M HN 0.950 nan 8.290 nan 0.000 0.452 36 G N 5.537 114.281 108.800 -0.093 0.000 2.143 36 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.249 36 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.249 36 G C 0.128 174.696 174.900 -0.553 0.000 0.981 36 G CA 0.736 45.544 45.100 -0.486 0.000 0.665 36 G HN 1.024 nan 8.290 nan 0.000 0.528 37 Y N -0.003 120.215 120.300 -0.136 0.000 2.298 37 Y HA -0.007 4.542 4.550 -0.000 0.000 0.287 37 Y C 2.113 177.987 175.900 -0.043 0.000 1.164 37 Y CA 1.587 59.659 58.100 -0.046 0.000 1.229 37 Y CB -0.973 37.521 38.460 0.057 0.000 0.977 37 Y HN 0.669 nan 8.280 nan 0.000 0.538 38 F N -0.439 119.122 119.950 -0.648 0.000 2.811 38 F HA 0.413 4.940 4.527 -0.000 0.000 0.301 38 F C 0.094 175.815 175.800 -0.133 0.000 1.151 38 F CA -1.126 56.659 58.000 -0.358 0.000 1.412 38 F CB -0.976 37.681 39.000 -0.571 0.000 1.113 38 F HN -0.166 nan 8.300 nan 0.000 0.579 39 V N 1.582 121.132 119.914 -0.607 0.000 2.583 39 V HA 0.096 4.216 4.120 -0.000 0.000 0.287 39 V C 0.508 176.519 176.094 -0.139 0.000 1.051 39 V CA -0.485 61.621 62.300 -0.324 0.000 1.010 39 V CB 1.090 32.656 31.823 -0.428 0.000 0.988 39 V HN 0.253 nan 8.190 nan 0.000 0.478 40 T N 7.985 122.500 114.554 -0.064 0.000 2.751 40 T HA 0.209 4.559 4.350 -0.000 0.000 0.290 40 T C -2.238 172.405 174.700 -0.095 0.000 0.919 40 T CA -0.527 61.543 62.100 -0.051 0.000 1.136 40 T CB 0.450 69.303 68.868 -0.025 0.000 0.875 40 T HN 0.502 nan 8.240 nan 0.000 0.532 41 P HA 0.242 nan 4.420 nan 0.000 0.268 41 P C 0.640 177.837 177.300 -0.172 0.000 1.204 41 P CA -0.510 62.544 63.100 -0.077 0.000 0.768 41 P CB 0.779 32.479 31.700 0.000 0.000 0.842 42 R N 3.389 123.676 120.500 -0.354 0.000 2.127 42 R HA 0.061 4.401 4.340 -0.000 0.000 0.217 42 R C 0.271 176.120 176.300 -0.751 0.000 1.074 42 R CA 1.320 56.984 56.100 -0.727 0.000 0.991 42 R CB -0.055 29.399 30.300 -1.410 0.000 0.895 42 R HN 0.506 nan 8.270 nan 0.000 0.450 43 W N 0.107 121.423 121.300 0.027 0.000 3.139 43 W HA 0.332 4.992 4.660 -0.000 0.000 0.399 43 W C 1.292 177.825 176.519 0.023 0.000 1.484 43 W CA -0.891 56.471 57.345 0.028 0.000 1.287 43 W CB -0.081 29.400 29.460 0.035 0.000 1.948 43 W HN -0.137 nan 8.180 nan 0.000 0.668 44 K N 0.372 120.941 120.400 0.282 0.000 1.991 44 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 44 K C 0.804 177.483 176.600 0.132 0.000 1.049 44 K CA 1.465 57.845 56.287 0.156 0.000 0.932 44 K CB -0.129 32.447 32.500 0.127 0.000 0.717 44 K HN 0.132 nan 8.250 nan 0.000 0.441 45 R N 0.517 121.110 120.500 0.155 0.000 2.778 45 R HA 0.267 4.606 4.340 -0.000 0.000 0.277 45 R C -0.814 175.576 176.300 0.149 0.000 0.977 45 R CA -1.015 55.156 56.100 0.119 0.000 0.950 45 R CB 1.228 31.582 30.300 0.090 0.000 1.165 45 R HN -0.038 nan 8.270 nan 0.000 0.474 46 L N 1.743 123.025 121.223 0.097 0.000 2.490 46 L HA 0.056 4.396 4.340 -0.000 0.000 0.274 46 L C 0.134 177.069 176.870 0.108 0.000 1.201 46 L CA 0.853 55.744 54.840 0.085 0.000 0.869 46 L CB 0.772 42.839 42.059 0.014 0.000 1.123 46 L HN 0.777 nan 8.230 nan 0.000 0.484 47 T N 0.065 114.715 114.554 0.159 0.000 2.927 47 T HA 0.285 4.635 4.350 -0.000 0.000 0.281 47 T C 0.803 175.545 174.700 0.070 0.000 0.998 47 T CA -0.412 61.779 62.100 0.152 0.000 1.019 47 T CB 1.115 70.137 68.868 0.256 0.000 1.061 47 T HN 0.741 nan 8.240 nan 0.000 0.518 48 E N -0.211 120.023 120.200 0.058 0.000 2.110 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 48 E C 1.502 177.984 176.600 -0.196 0.000 0.988 48 E CA 1.039 57.399 56.400 -0.067 0.000 0.804 48 E CB -0.242 29.463 29.700 0.008 0.000 0.745 48 E HN 0.772 nan 8.360 nan 0.000 0.458 49 Y N 1.626 121.860 120.300 -0.110 0.000 2.128 49 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 49 Y C 1.699 177.545 175.900 -0.090 0.000 1.154 49 Y CA 2.199 60.259 58.100 -0.066 0.000 1.149 49 Y CB -0.236 38.338 38.460 0.190 0.000 0.976 49 Y HN 0.052 nan 8.280 nan 0.000 0.505 50 E N 0.259 120.276 120.200 -0.306 0.000 2.047 50 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 50 E C 2.468 178.848 176.600 -0.366 0.000 0.987 50 E CA 0.964 57.108 56.400 -0.426 0.000 0.799 50 E CB -0.432 29.167 29.700 -0.168 0.000 0.752 50 E HN 0.547 nan 8.360 nan 0.000 0.449 51 A N 1.541 124.201 122.820 -0.267 0.000 1.892 51 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 51 A C 2.192 179.611 177.584 -0.275 0.000 1.188 51 A CA 1.350 53.235 52.037 -0.253 0.000 0.631 51 A CB -0.793 18.095 19.000 -0.187 0.000 0.822 51 A HN 0.161 nan 8.150 nan 0.000 0.447 52 L N -1.007 120.006 121.223 -0.349 0.000 2.465 52 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 52 L C 2.102 178.806 176.870 -0.277 0.000 1.145 52 L CA 1.261 55.888 54.840 -0.354 0.000 0.834 52 L CB -0.392 41.304 42.059 -0.605 0.000 0.944 52 L HN 0.418 nan 8.230 nan 0.000 0.451 53 T N -1.922 112.437 114.554 -0.325 0.000 3.151 53 T HA 0.114 4.464 4.350 -0.000 0.000 0.239 53 T C 0.717 175.269 174.700 -0.247 0.000 0.979 53 T CA -0.231 61.701 62.100 -0.280 0.000 1.194 53 T CB 0.215 68.850 68.868 -0.388 0.000 0.982 53 T HN -0.166 nan 8.240 nan 0.000 0.428 54 V N 3.569 123.276 119.914 -0.345 0.000 2.584 54 V HA -0.020 4.100 4.120 -0.000 0.000 0.303 54 V C 0.315 176.185 176.094 -0.373 0.000 1.035 54 V CA 0.630 62.679 62.300 -0.418 0.000 1.172 54 V CB -1.205 30.242 31.823 -0.627 0.000 0.896 54 V HN 0.678 nan 8.190 nan 0.000 0.486 55 Y N 1.148 121.408 120.300 -0.066 0.000 4.912 55 Y HA -0.289 4.261 4.550 -0.000 0.000 0.252 55 Y C 1.640 177.527 175.900 -0.023 0.000 0.965 55 Y CA 0.597 58.586 58.100 -0.185 0.000 1.978 55 Y CB -2.225 36.104 38.460 -0.218 0.000 1.477 55 Y HN 0.676 nan 8.280 nan 0.000 0.606 56 A N -0.042 122.840 122.820 0.103 0.000 1.969 56 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 56 A C 1.372 179.003 177.584 0.078 0.000 1.169 56 A CA 1.273 53.344 52.037 0.057 0.000 0.635 56 A CB -0.217 18.777 19.000 -0.009 0.000 0.810 56 A HN 0.519 nan 8.150 nan 0.000 0.445 57 Q N 1.069 120.927 119.800 0.096 0.000 2.281 57 Q HA 0.153 4.493 4.340 -0.000 0.000 0.267 57 Q C -2.134 173.969 176.000 0.171 0.000 1.053 57 Q CA -1.940 53.867 55.803 0.007 0.000 0.905 57 Q CB 0.742 29.329 28.738 -0.252 0.000 1.195 57 Q HN 0.247 nan 8.270 nan 0.000 0.398 58 P HA -0.016 nan 4.420 nan 0.000 0.246 58 P C -1.003 176.464 177.300 0.278 0.000 1.675 58 P CA -0.006 63.242 63.100 0.246 0.000 0.908 58 P CB -0.113 31.765 31.700 0.296 0.000 1.890 59 N N 0.989 119.831 118.700 0.238 0.000 2.530 59 N HA 0.291 5.031 4.740 -0.000 0.000 0.273 59 N C 0.520 175.957 175.510 -0.123 0.000 1.173 59 N CA -0.047 53.064 53.050 0.102 0.000 0.967 59 N CB 0.776 39.377 38.487 0.190 0.000 1.109 59 N HN 0.199 nan 8.380 nan 0.000 0.453 60 A N 0.773 123.340 122.820 -0.421 0.000 2.257 60 A HA 0.196 4.516 4.320 -0.000 0.000 0.289 60 A C 0.848 178.298 177.584 -0.224 0.000 1.095 60 A CA -0.478 51.365 52.037 -0.323 0.000 0.836 60 A CB 0.213 19.009 19.000 -0.341 0.000 1.111 60 A HN 0.749 nan 8.150 nan 0.000 0.497 61 D N -0.101 120.302 120.400 0.005 0.000 2.311 61 D HA -0.210 4.430 4.640 -0.000 0.000 0.212 61 D C 1.263 177.648 176.300 0.142 0.000 0.972 61 D CA 1.442 55.493 54.000 0.085 0.000 0.887 61 D CB -0.435 40.446 40.800 0.134 0.000 0.915 61 D HN 0.791 nan 8.370 nan 0.000 0.497 62 W N 0.589 121.941 121.300 0.087 0.000 3.204 62 W HA 0.304 4.964 4.660 -0.000 0.000 0.249 62 W C -0.266 176.347 176.519 0.157 0.000 1.322 62 W CA -0.634 56.772 57.345 0.102 0.000 1.593 62 W CB -0.672 28.830 29.460 0.070 0.000 1.122 62 W HN -0.099 nan 8.180 nan 0.000 0.710 63 I N 2.074 122.589 120.570 -0.091 0.000 2.495 63 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 63 I C 0.671 176.920 176.117 0.220 0.000 1.045 63 I CA -1.087 60.227 61.300 0.023 0.000 1.135 63 I CB 1.005 38.891 38.000 -0.189 0.000 1.241 63 I HN -0.136 nan 8.210 nan 0.000 0.469 64 A N 4.644 127.639 122.820 0.292 0.000 2.468 64 A HA 0.152 4.471 4.320 -0.000 0.000 0.295 64 A C 1.472 179.253 177.584 0.329 0.000 0.906 64 A CA 1.479 53.661 52.037 0.241 0.000 1.156 64 A CB -0.680 18.360 19.000 0.068 0.000 0.738 64 A HN 1.396 nan 8.150 nan 0.000 0.393 65 G N 1.746 110.723 108.800 0.296 0.000 2.234 65 G HA2 0.061 4.021 3.960 -0.000 0.000 0.235 65 G HA3 0.061 4.021 3.960 -0.000 0.000 0.235 65 G C 1.232 176.363 174.900 0.383 0.000 0.997 65 G CA 0.478 45.827 45.100 0.415 0.000 0.623 65 G HN 2.339 nan 8.290 nan 0.000 0.514 66 G N -0.213 108.797 108.800 0.349 0.000 2.484 66 G HA2 0.466 4.426 3.960 -0.000 0.000 0.235 66 G HA3 0.466 4.426 3.960 -0.000 0.000 0.235 66 G C 0.998 175.894 174.900 -0.007 0.000 1.282 66 G CA 0.133 45.344 45.100 0.185 0.000 0.857 66 G HN 0.687 nan 8.290 nan 0.000 0.571 67 L N 0.729 121.874 121.223 -0.130 0.000 2.664 67 L HA 0.213 4.553 4.340 -0.000 0.000 0.233 67 L C 0.944 177.755 176.870 -0.099 0.000 1.113 67 L CA -0.230 54.495 54.840 -0.192 0.000 0.896 67 L CB 0.033 41.837 42.059 -0.424 0.000 1.163 67 L HN 0.432 nan 8.230 nan 0.000 0.497 68 D N 0.154 120.504 120.400 -0.083 0.000 2.478 68 D HA 0.187 4.827 4.640 -0.000 0.000 0.274 68 D C -0.836 175.497 176.300 0.055 0.000 1.234 68 D CA -0.220 53.727 54.000 -0.088 0.000 1.069 68 D CB 1.304 41.985 40.800 -0.199 0.000 1.113 68 D HN 0.006 nan 8.370 nan 0.000 0.571 69 W N -1.258 120.011 121.300 -0.050 0.000 3.083 69 W HA 0.505 5.165 4.660 -0.000 0.000 0.333 69 W C -0.232 176.296 176.519 0.016 0.000 1.217 69 W CA -0.849 56.499 57.345 0.005 0.000 1.170 69 W CB 0.173 29.632 29.460 -0.002 0.000 1.437 69 W HN 0.770 nan 8.180 nan 0.000 0.557 70 G N 1.510 110.572 108.800 0.437 0.000 2.746 70 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.685 70 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.685 70 G C -0.888 174.078 174.900 0.109 0.000 1.350 70 G CA -0.205 45.045 45.100 0.250 0.000 0.837 70 G HN 0.818 nan 8.290 nan 0.000 0.564 71 D N -0.719 119.691 120.400 0.018 0.000 2.384 71 D HA 0.441 5.081 4.640 -0.000 0.000 0.244 71 D C 0.727 177.002 176.300 -0.041 0.000 1.251 71 D CA -0.259 53.728 54.000 -0.020 0.000 0.961 71 D CB 0.326 41.112 40.800 -0.025 0.000 1.116 71 D HN 0.428 nan 8.370 nan 0.000 0.484 72 W N -0.657 120.782 121.300 0.233 0.000 2.093 72 W HA 0.114 4.774 4.660 -0.000 0.000 0.352 72 W C 2.059 178.606 176.519 0.046 0.000 1.294 72 W CA -0.138 57.287 57.345 0.133 0.000 1.290 72 W CB 0.350 29.894 29.460 0.140 0.000 1.149 72 W HN 0.389 nan 8.180 nan 0.000 0.606 73 T N -1.984 112.732 114.554 0.270 0.000 2.896 73 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 73 T C 0.432 175.182 174.700 0.084 0.000 1.050 73 T CA 0.701 62.871 62.100 0.118 0.000 1.140 73 T CB 0.043 68.951 68.868 0.067 0.000 0.877 73 T HN 0.467 nan 8.240 nan 0.000 0.457 74 Q N 0.199 120.047 119.800 0.081 0.000 2.285 74 Q HA 0.496 4.836 4.340 -0.000 0.000 0.269 74 Q C -1.558 174.428 176.000 -0.024 0.000 1.030 74 Q CA -0.836 54.964 55.803 -0.006 0.000 0.788 74 Q CB 1.788 30.481 28.738 -0.076 0.000 1.266 74 Q HN 0.289 nan 8.270 nan 0.000 0.438 75 K N 1.824 122.220 120.400 -0.007 0.000 2.312 75 K HA 0.490 4.809 4.320 -0.000 0.000 0.236 75 K C -0.771 175.822 176.600 -0.012 0.000 1.079 75 K CA -0.798 55.516 56.287 0.044 0.000 0.900 75 K CB 0.918 33.523 32.500 0.175 0.000 1.297 75 K HN 0.322 nan 8.250 nan 0.000 0.498 76 F N 1.206 121.125 119.950 -0.051 0.000 2.444 76 F HA 0.087 4.614 4.527 -0.000 0.000 0.331 76 F C 1.331 177.125 175.800 -0.010 0.000 1.167 76 F CA -0.094 57.895 58.000 -0.019 0.000 1.262 76 F CB 0.244 39.248 39.000 0.007 0.000 1.196 76 F HN 0.235 nan 8.300 nan 0.000 0.583 77 H N 1.028 120.209 119.070 0.185 0.000 3.034 77 H HA 0.185 4.741 4.556 -0.000 0.000 0.324 77 H C 1.127 176.520 175.328 0.109 0.000 1.015 77 H CA 1.452 57.563 56.048 0.105 0.000 1.429 77 H CB 0.326 30.133 29.762 0.075 0.000 1.429 77 H HN 0.866 nan 8.280 nan 0.000 0.585 78 G N 2.077 110.970 108.800 0.156 0.000 2.349 78 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.213 78 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.213 78 G C 0.944 175.892 174.900 0.079 0.000 1.044 78 G CA 0.203 45.365 45.100 0.104 0.000 0.633 78 G HN 1.307 nan 8.290 nan 0.000 0.506 79 G N -0.604 108.258 108.800 0.103 0.000 2.205 79 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.180 79 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.180 79 G C 0.237 175.215 174.900 0.129 0.000 1.004 79 G CA 0.961 46.119 45.100 0.097 0.000 0.670 79 G HN 0.838 nan 8.290 nan 0.000 0.496 80 R N 1.986 122.557 120.500 0.118 0.000 2.538 80 R HA 0.224 4.564 4.340 -0.000 0.000 0.282 80 R C -1.878 174.564 176.300 0.236 0.000 1.009 80 R CA -0.440 55.698 56.100 0.063 0.000 1.063 80 R CB 0.390 30.536 30.300 -0.256 0.000 0.945 80 R HN 0.221 nan 8.270 nan 0.000 0.414 81 P HA 0.024 nan 4.420 nan 0.000 0.274 81 P C -0.051 177.338 177.300 0.149 0.000 1.231 81 P CA -0.134 63.223 63.100 0.427 0.000 0.790 81 P CB 0.967 33.124 31.700 0.762 0.000 0.951 82 S N 0.401 115.870 115.700 -0.384 0.000 2.365 82 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 82 S C 0.449 174.569 174.600 -0.800 0.000 1.039 82 S CA 1.161 58.851 58.200 -0.850 0.000 1.033 82 S CB -0.305 61.863 63.200 -1.721 0.000 0.887 82 S HN 0.557 nan 8.310 nan 0.000 0.447 83 W N -0.284 120.769 121.300 -0.412 0.000 3.032 83 W HA 0.615 5.275 4.660 -0.000 0.000 0.335 83 W C 0.103 176.747 176.519 0.207 0.000 1.154 83 W CA -0.857 56.418 57.345 -0.117 0.000 1.204 83 W CB 1.533 30.886 29.460 -0.178 0.000 1.416 83 W HN 0.187 nan 8.180 nan 0.000 0.521 84 G N 1.146 110.177 108.800 0.384 0.000 2.623 84 G HA2 0.116 4.076 3.960 -0.000 0.000 0.290 84 G HA3 0.116 4.076 3.960 -0.000 0.000 0.290 84 G C 0.086 175.172 174.900 0.310 0.000 1.437 84 G CA -0.629 44.726 45.100 0.424 0.000 0.798 84 G HN 0.352 nan 8.290 nan 0.000 0.488 85 N N 0.173 119.086 118.700 0.356 0.000 2.309 85 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 85 N C 1.862 177.536 175.510 0.273 0.000 1.018 85 N CA 1.434 54.672 53.050 0.314 0.000 0.876 85 N CB 0.134 38.814 38.487 0.322 0.000 0.972 85 N HN 0.869 nan 8.380 nan 0.000 0.434 86 E N 0.673 121.025 120.200 0.254 0.000 2.472 86 E HA -0.089 4.261 4.350 -0.000 0.000 0.200 86 E C 0.885 177.604 176.600 0.197 0.000 1.046 86 E CA 1.040 57.559 56.400 0.199 0.000 0.871 86 E CB -0.461 29.338 29.700 0.164 0.000 0.806 86 E HN 0.307 nan 8.360 nan 0.000 0.533 87 T N -2.367 112.336 114.554 0.249 0.000 3.107 87 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 87 T C 0.443 175.329 174.700 0.309 0.000 1.096 87 T CA 0.193 62.471 62.100 0.296 0.000 1.012 87 T CB 0.648 69.726 68.868 0.351 0.000 0.977 87 T HN 0.081 nan 8.240 nan 0.000 0.527 88 T N 0.038 114.725 114.554 0.221 0.000 2.942 88 T HA 0.279 4.629 4.350 -0.000 0.000 0.327 88 T C -0.137 174.684 174.700 0.202 0.000 1.360 88 T CA -0.593 61.564 62.100 0.095 0.000 1.055 88 T CB 1.881 70.599 68.868 -0.251 0.000 1.261 88 T HN -0.074 nan 8.240 nan 0.000 0.485 89 E N 2.097 122.452 120.200 0.260 0.000 2.285 89 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 89 E C 0.702 177.469 176.600 0.279 0.000 0.997 89 E CA 0.318 56.878 56.400 0.266 0.000 0.845 89 E CB 0.100 29.946 29.700 0.245 0.000 0.782 89 E HN 0.561 nan 8.360 nan 0.000 0.491 90 L N 2.084 123.447 121.223 0.234 0.000 2.461 90 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 90 L C 0.740 177.750 176.870 0.234 0.000 1.197 90 L CA 0.222 55.191 54.840 0.217 0.000 0.836 90 L CB 0.307 42.491 42.059 0.208 0.000 1.105 90 L HN -0.173 nan 8.230 nan 0.000 0.477 91 R N 1.027 121.541 120.500 0.024 0.000 2.807 91 R HA 0.680 5.020 4.340 -0.000 0.000 0.276 91 R C -0.646 175.264 176.300 -0.651 0.000 0.979 91 R CA -0.584 55.247 56.100 -0.449 0.000 0.928 91 R CB 2.261 31.942 30.300 -1.031 0.000 1.191 91 R HN 0.641 nan 8.270 nan 0.000 0.471 92 T N -0.980 113.108 114.554 -0.777 0.000 2.792 92 T HA 0.241 4.591 4.350 -0.000 0.000 0.303 92 T C 0.335 174.910 174.700 -0.208 0.000 1.310 92 T CA -0.472 61.344 62.100 -0.474 0.000 1.007 92 T CB 1.598 69.950 68.868 -0.860 0.000 1.335 92 T HN 0.116 nan 8.240 nan 0.000 0.504 93 V N 1.174 121.092 119.914 0.007 0.000 3.052 93 V HA 0.290 4.410 4.120 -0.000 0.000 0.254 93 V C 0.278 176.379 176.094 0.011 0.000 1.100 93 V CA 1.078 63.429 62.300 0.085 0.000 1.112 93 V CB -0.024 31.856 31.823 0.096 0.000 0.738 93 V HN 0.807 nan 8.190 nan 0.000 0.469 94 D N -2.426 117.919 120.400 -0.090 0.000 2.548 94 D HA 0.096 4.735 4.640 -0.000 0.000 0.214 94 D C -0.251 176.024 176.300 -0.042 0.000 1.345 94 D CA -0.527 53.488 54.000 0.024 0.000 0.945 94 D CB 0.557 41.427 40.800 0.116 0.000 1.499 94 D HN 0.102 nan 8.370 nan 0.000 0.579 95 W N 2.242 123.574 121.300 0.055 0.000 2.525 95 W HA 0.031 4.691 4.660 -0.000 0.000 0.259 95 W C 1.481 177.847 176.519 -0.255 0.000 1.253 95 W CA 0.012 57.278 57.345 -0.131 0.000 1.262 95 W CB 0.005 29.297 29.460 -0.281 0.000 1.122 95 W HN 0.380 nan 8.180 nan 0.000 0.607 96 F N 0.047 120.074 119.950 0.128 0.000 2.692 96 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 96 F C 2.018 177.776 175.800 -0.070 0.000 1.114 96 F CA 0.415 58.391 58.000 -0.041 0.000 1.361 96 F CB -0.526 38.338 39.000 -0.227 0.000 1.063 96 F HN -0.206 nan 8.300 nan 0.000 0.550 97 K N -0.172 120.303 120.400 0.126 0.000 2.097 97 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 97 K C 1.146 177.776 176.600 0.049 0.000 1.050 97 K CA 0.396 56.715 56.287 0.053 0.000 0.938 97 K CB -0.170 32.349 32.500 0.031 0.000 0.718 97 K HN 0.268 nan 8.250 nan 0.000 0.442 98 H N 0.998 120.068 119.070 0.000 0.000 3.016 98 H HA -0.020 4.536 4.556 -0.000 0.000 0.345 98 H C -0.668 174.687 175.328 0.045 0.000 1.066 98 H CA 0.555 56.614 56.048 0.019 0.000 1.390 98 H CB 0.529 30.308 29.762 0.029 0.000 1.344 98 H HN 0.005 nan 8.280 nan 0.000 0.605 99 R N 3.330 123.475 120.500 -0.591 0.000 2.510 99 R HA 0.055 4.394 4.340 -0.000 0.000 0.287 99 R C -1.235 174.885 176.300 -0.299 0.000 1.084 99 R CA -0.859 55.082 56.100 -0.265 0.000 0.934 99 R CB 1.287 31.535 30.300 -0.087 0.000 1.201 99 R HN 0.752 nan 8.270 nan 0.000 0.431 100 D N 4.136 124.459 120.400 -0.127 0.000 2.401 100 D HA 0.095 4.734 4.640 -0.000 0.000 0.254 100 D C -1.476 174.850 176.300 0.045 0.000 1.192 100 D CA -1.758 52.227 54.000 -0.025 0.000 0.885 100 D CB 1.338 42.103 40.800 -0.058 0.000 1.147 100 D HN 0.120 nan 8.370 nan 0.000 0.478 101 P HA -0.068 nan 4.420 nan 0.000 0.221 101 P C 1.044 178.340 177.300 -0.006 0.000 1.145 101 P CA 0.874 64.075 63.100 0.169 0.000 0.795 101 P CB 0.185 31.984 31.700 0.165 0.000 0.775 102 L N -1.689 119.507 121.223 -0.045 0.000 2.592 102 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 102 L C 0.475 177.208 176.870 -0.229 0.000 1.127 102 L CA -0.071 54.708 54.840 -0.102 0.000 0.884 102 L CB -0.511 41.536 42.059 -0.019 0.000 1.065 102 L HN -0.121 nan 8.230 nan 0.000 0.457 103 R N 0.831 121.066 120.500 -0.442 0.000 3.322 103 R HA -0.191 4.149 4.340 -0.000 0.000 0.253 103 R C -0.346 175.606 176.300 -0.579 0.000 0.987 103 R CA 0.392 55.928 56.100 -0.940 0.000 0.666 103 R CB -1.836 28.198 30.300 -0.442 0.000 1.072 103 R HN 0.400 nan 8.270 nan 0.000 0.447 104 R N 1.770 122.056 120.500 -0.355 0.000 2.210 104 R HA 0.184 4.524 4.340 -0.000 0.000 0.338 104 R C 0.547 177.120 176.300 0.456 0.000 1.062 104 R CA -0.348 55.797 56.100 0.075 0.000 0.902 104 R CB 0.515 30.914 30.300 0.165 0.000 1.050 104 R HN 0.297 nan 8.270 nan 0.000 0.461 105 W N 2.275 123.777 121.300 0.336 0.000 2.568 105 W HA 0.253 4.913 4.660 -0.000 0.000 0.396 105 W C 1.165 177.929 176.519 0.409 0.000 1.554 105 W CA -0.922 56.670 57.345 0.412 0.000 1.605 105 W CB -0.350 29.313 29.460 0.339 0.000 1.543 105 W HN 0.487 nan 8.180 nan 0.000 0.692 106 H N 0.964 120.338 119.070 0.506 0.000 2.265 106 H HA -0.223 4.333 4.556 -0.000 0.000 0.293 106 H C 2.164 177.409 175.328 -0.138 0.000 1.089 106 H CA 3.472 59.669 56.048 0.249 0.000 1.244 106 H CB -0.517 29.406 29.762 0.268 0.000 1.355 106 H HN 0.536 nan 8.280 nan 0.000 0.485 107 A N 1.231 123.840 122.820 -0.351 0.000 1.873 107 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 107 A C -0.076 177.185 177.584 -0.537 0.000 1.193 107 A CA 2.176 53.894 52.037 -0.532 0.000 0.629 107 A CB -1.558 16.894 19.000 -0.913 0.000 0.826 107 A HN 0.441 nan 8.150 nan 0.000 0.447 108 P HA -0.158 nan 4.420 nan 0.000 0.216 108 P C 1.470 178.582 177.300 -0.314 0.000 1.153 108 P CA 1.244 64.082 63.100 -0.437 0.000 0.848 108 P CB -0.200 31.247 31.700 -0.422 0.000 0.787 109 Y N 1.356 121.366 120.300 -0.483 0.000 2.070 109 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 109 Y C 2.083 177.690 175.900 -0.488 0.000 1.148 109 Y CA 1.824 59.568 58.100 -0.594 0.000 1.125 109 Y CB -1.191 36.608 38.460 -1.102 0.000 0.975 109 Y HN -0.184 nan 8.280 nan 0.000 0.492 110 V N -0.698 118.899 119.914 -0.530 0.000 2.626 110 V HA -0.193 3.926 4.120 -0.000 0.000 0.252 110 V C 2.262 178.183 176.094 -0.288 0.000 1.067 110 V CA 2.149 64.186 62.300 -0.437 0.000 1.081 110 V CB -0.964 30.698 31.823 -0.269 0.000 0.686 110 V HN 0.409 nan 8.190 nan 0.000 0.468 111 K N 0.559 120.808 120.400 -0.251 0.000 2.057 111 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 111 K C 1.801 178.307 176.600 -0.157 0.000 1.049 111 K CA 2.199 58.385 56.287 -0.168 0.000 0.931 111 K CB -0.263 32.139 32.500 -0.164 0.000 0.714 111 K HN 0.527 nan 8.250 nan 0.000 0.440 112 D N 0.442 120.712 120.400 -0.217 0.000 2.103 112 D HA -0.127 4.512 4.640 -0.000 0.000 0.199 112 D C 1.759 177.963 176.300 -0.159 0.000 0.978 112 D CA 1.099 54.995 54.000 -0.174 0.000 0.829 112 D CB -0.019 40.664 40.800 -0.195 0.000 0.981 112 D HN 0.212 nan 8.370 nan 0.000 0.464 113 K N 0.422 120.646 120.400 -0.293 0.000 2.148 113 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 113 K C 1.925 178.501 176.600 -0.039 0.000 1.050 113 K CA 1.040 57.192 56.287 -0.224 0.000 0.942 113 K CB 0.008 32.244 32.500 -0.440 0.000 0.724 113 K HN 0.050 nan 8.250 nan 0.000 0.446 114 A N 1.454 124.248 122.820 -0.044 0.000 1.877 114 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 114 A C 1.814 179.477 177.584 0.133 0.000 1.186 114 A CA 1.676 53.763 52.037 0.084 0.000 0.620 114 A CB -0.479 18.540 19.000 0.031 0.000 0.822 114 A HN 0.451 nan 8.150 nan 0.000 0.443 115 E N -0.206 120.028 120.200 0.057 0.000 2.058 115 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 115 E C 1.991 178.679 176.600 0.147 0.000 0.997 115 E CA 1.553 57.992 56.400 0.066 0.000 0.801 115 E CB -0.262 29.441 29.700 0.005 0.000 0.746 115 E HN 0.746 nan 8.360 nan 0.000 0.450 116 E N 0.354 120.648 120.200 0.155 0.000 2.118 116 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 116 E C 1.664 178.475 176.600 0.353 0.000 0.992 116 E CA 0.984 57.524 56.400 0.233 0.000 0.804 116 E CB -0.219 29.594 29.700 0.188 0.000 0.741 116 E HN 0.443 nan 8.360 nan 0.000 0.458 117 W N 1.573 122.922 121.300 0.082 0.000 2.378 117 W HA -0.191 4.469 4.660 -0.000 0.000 0.313 117 W C 1.944 178.517 176.519 0.090 0.000 1.197 117 W CA 0.724 58.116 57.345 0.078 0.000 1.304 117 W CB 0.040 29.521 29.460 0.035 0.000 1.148 117 W HN -0.045 nan 8.180 nan 0.000 0.494 118 R N -0.461 120.086 120.500 0.079 0.000 2.091 118 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 118 R C 2.094 178.396 176.300 0.003 0.000 1.136 118 R CA 1.803 57.840 56.100 -0.106 0.000 0.959 118 R CB -1.443 28.851 30.300 -0.011 0.000 0.856 118 R HN 0.340 nan 8.270 nan 0.000 0.437 119 Y N 2.078 122.381 120.300 0.005 0.000 2.242 119 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 119 Y C 2.191 178.147 175.900 0.094 0.000 1.137 119 Y CA 1.366 59.495 58.100 0.048 0.000 1.181 119 Y CB -0.495 38.015 38.460 0.084 0.000 0.989 119 Y HN -0.086 nan 8.280 nan 0.000 0.527 120 T N 0.168 114.758 114.554 0.060 0.000 2.720 120 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 120 T C 1.511 176.097 174.700 -0.189 0.000 1.037 120 T CA 1.771 63.882 62.100 0.018 0.000 1.144 120 T CB -0.490 68.584 68.868 0.342 0.000 0.864 120 T HN 0.409 nan 8.240 nan 0.000 0.444 121 D N 0.618 120.848 120.400 -0.282 0.000 2.104 121 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 121 D C 2.372 178.512 176.300 -0.267 0.000 0.994 121 D CA 1.242 55.023 54.000 -0.365 0.000 0.830 121 D CB -0.135 40.363 40.800 -0.502 0.000 0.959 121 D HN 0.191 nan 8.370 nan 0.000 0.452 122 R N -1.283 119.100 120.500 -0.194 0.000 2.081 122 R HA -0.073 4.266 4.340 -0.000 0.000 0.235 122 R C 2.262 178.440 176.300 -0.204 0.000 1.131 122 R CA 1.210 57.233 56.100 -0.129 0.000 0.960 122 R CB -0.557 29.752 30.300 0.015 0.000 0.856 122 R HN 0.244 nan 8.270 nan 0.000 0.436 123 F N 1.002 120.638 119.950 -0.523 0.000 2.069 123 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 123 F C 1.578 177.053 175.800 -0.542 0.000 1.113 123 F CA 1.551 59.139 58.000 -0.686 0.000 1.214 123 F CB -0.378 37.821 39.000 -1.335 0.000 0.978 123 F HN -0.066 nan 8.300 nan 0.000 0.474 124 L N -0.090 120.614 121.223 -0.866 0.000 2.083 124 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 124 L C 2.559 179.178 176.870 -0.417 0.000 1.083 124 L CA 1.563 55.835 54.840 -0.946 0.000 0.752 124 L CB -0.920 40.564 42.059 -0.958 0.000 0.899 124 L HN 0.270 nan 8.230 nan 0.000 0.433 125 Q N -0.397 119.236 119.800 -0.278 0.000 2.224 125 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 125 Q C 2.224 178.153 176.000 -0.119 0.000 0.970 125 Q CA 1.248 56.979 55.803 -0.119 0.000 0.865 125 Q CB -0.139 28.535 28.738 -0.106 0.000 0.922 125 Q HN 0.597 nan 8.270 nan 0.000 0.445 126 G N -0.732 107.949 108.800 -0.199 0.000 2.453 126 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.215 126 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.215 126 G C 1.083 175.876 174.900 -0.179 0.000 1.147 126 G CA 0.133 45.138 45.100 -0.158 0.000 0.802 126 G HN 0.350 nan 8.290 nan 0.000 0.535 127 Y N 2.782 122.805 120.300 -0.461 0.000 2.163 127 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 127 Y C 3.132 178.953 175.900 -0.132 0.000 1.136 127 Y CA 2.014 59.871 58.100 -0.405 0.000 1.147 127 Y CB -0.035 37.974 38.460 -0.752 0.000 0.987 127 Y HN 0.299 nan 8.280 nan 0.000 0.509 128 S N 0.174 115.971 115.700 0.161 0.000 2.368 128 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 128 S C 2.184 176.752 174.600 -0.053 0.000 1.029 128 S CA 0.856 59.119 58.200 0.105 0.000 0.988 128 S CB -1.045 62.272 63.200 0.195 0.000 0.838 128 S HN 0.478 nan 8.310 nan 0.000 0.462 129 A N 1.483 124.268 122.820 -0.058 0.000 2.014 129 A HA 0.019 4.338 4.320 -0.000 0.000 0.218 129 A C 1.811 179.335 177.584 -0.100 0.000 1.163 129 A CA 1.455 53.449 52.037 -0.071 0.000 0.652 129 A CB -0.729 18.236 19.000 -0.057 0.000 0.808 129 A HN 0.492 nan 8.150 nan 0.000 0.449 130 D N -1.158 119.156 120.400 -0.144 0.000 2.349 130 D HA 0.224 4.863 4.640 -0.000 0.000 0.224 130 D C 1.365 177.545 176.300 -0.199 0.000 1.029 130 D CA 0.946 54.851 54.000 -0.159 0.000 0.879 130 D CB -0.279 40.416 40.800 -0.175 0.000 0.906 130 D HN 0.443 nan 8.370 nan 0.000 0.528 131 G N 0.996 109.667 108.800 -0.215 0.000 2.269 131 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.277 131 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.277 131 G C 1.065 175.800 174.900 -0.276 0.000 1.008 131 G CA 0.796 45.772 45.100 -0.207 0.000 0.774 131 G HN 0.445 nan 8.290 nan 0.000 0.511 132 Q N -1.126 118.383 119.800 -0.484 0.000 2.297 132 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 132 Q C 2.579 178.384 176.000 -0.325 0.000 0.981 132 Q CA 1.301 56.812 55.803 -0.486 0.000 0.876 132 Q CB -0.137 28.143 28.738 -0.764 0.000 0.921 132 Q HN 0.699 nan 8.270 nan 0.000 0.446 133 I N 1.236 121.616 120.570 -0.317 0.000 2.315 133 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 133 I C 1.898 178.025 176.117 0.018 0.000 1.125 133 I CA 1.410 62.712 61.300 0.003 0.000 1.392 133 I CB -0.113 37.907 38.000 0.034 0.000 1.065 133 I HN 0.057 nan 8.210 nan 0.000 0.424 134 R N 0.572 121.050 120.500 -0.037 0.000 2.112 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 134 R C 2.019 178.333 176.300 0.024 0.000 1.137 134 R CA 1.741 57.836 56.100 -0.009 0.000 0.944 134 R CB -0.830 29.450 30.300 -0.033 0.000 0.857 134 R HN 0.485 nan 8.270 nan 0.000 0.435 135 A N 0.623 123.455 122.820 0.020 0.000 2.261 135 A HA 0.039 4.359 4.320 -0.000 0.000 0.208 135 A C 0.820 178.456 177.584 0.087 0.000 1.223 135 A CA 0.034 52.095 52.037 0.040 0.000 0.833 135 A CB -0.320 18.691 19.000 0.019 0.000 0.830 135 A HN 0.221 nan 8.150 nan 0.000 0.483 136 M N 1.145 120.822 119.600 0.129 0.000 2.188 136 M HA 0.157 4.637 4.480 -0.000 0.000 0.357 136 M C -0.088 176.346 176.300 0.223 0.000 1.204 136 M CA -0.539 54.882 55.300 0.202 0.000 1.095 136 M CB 0.499 33.256 32.600 0.262 0.000 1.604 136 M HN 0.333 nan 8.290 nan 0.000 0.464 137 N N 5.967 124.835 118.700 0.279 0.000 2.411 137 N HA 0.021 4.760 4.740 -0.000 0.000 0.265 137 N C -2.166 173.541 175.510 0.329 0.000 1.266 137 N CA -0.756 52.481 53.050 0.312 0.000 0.889 137 N CB 1.060 39.820 38.487 0.456 0.000 1.069 137 N HN 0.443 nan 8.380 nan 0.000 0.476 138 P HA -0.083 nan 4.420 nan 0.000 0.215 138 P C 1.044 178.495 177.300 0.252 0.000 1.153 138 P CA 1.518 64.754 63.100 0.227 0.000 0.853 138 P CB 0.221 32.024 31.700 0.170 0.000 0.788 139 T N -1.533 113.186 114.554 0.275 0.000 2.777 139 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 139 T C 1.446 176.371 174.700 0.376 0.000 1.040 139 T CA 0.862 63.138 62.100 0.293 0.000 1.141 139 T CB -0.922 68.131 68.868 0.309 0.000 0.868 139 T HN 0.293 nan 8.240 nan 0.000 0.444 140 W N 2.943 124.338 121.300 0.158 0.000 2.363 140 W HA -0.122 4.538 4.660 -0.000 0.000 0.296 140 W C 2.344 179.012 176.519 0.249 0.000 1.212 140 W CA 1.170 58.550 57.345 0.058 0.000 1.260 140 W CB -0.310 28.949 29.460 -0.335 0.000 1.131 140 W HN 0.174 nan 8.180 nan 0.000 0.530 141 R N 0.691 121.356 120.500 0.276 0.000 2.064 141 R HA -0.163 4.177 4.340 -0.000 0.000 0.228 141 R C 1.756 178.227 176.300 0.286 0.000 1.144 141 R CA 2.217 58.465 56.100 0.246 0.000 0.932 141 R CB -0.858 29.623 30.300 0.302 0.000 0.833 141 R HN -0.026 nan 8.270 nan 0.000 0.429 142 D N -0.447 120.107 120.400 0.256 0.000 2.312 142 D HA -0.127 4.513 4.640 -0.000 0.000 0.211 142 D C 1.444 177.753 176.300 0.015 0.000 0.964 142 D CA 1.052 55.134 54.000 0.137 0.000 0.877 142 D CB 0.261 41.121 40.800 0.100 0.000 0.924 142 D HN 0.503 nan 8.370 nan 0.000 0.515 143 E N -0.592 119.638 120.200 0.049 0.000 2.182 143 E HA -0.005 4.344 4.350 -0.000 0.000 0.195 143 E C 1.434 177.949 176.600 -0.141 0.000 0.933 143 E CA -0.002 56.351 56.400 -0.079 0.000 0.940 143 E CB -0.145 29.512 29.700 -0.072 0.000 0.945 143 E HN -0.023 nan 8.360 nan 0.000 0.477 144 F N 0.681 120.586 119.950 -0.075 0.000 2.456 144 F HA 0.039 4.565 4.527 -0.000 0.000 0.298 144 F C 1.867 177.640 175.800 -0.045 0.000 1.104 144 F CA 0.366 58.302 58.000 -0.106 0.000 1.435 144 F CB 0.100 38.634 39.000 -0.777 0.000 1.078 144 F HN 0.180 nan 8.300 nan 0.000 0.546 145 I N -0.450 120.098 120.570 -0.036 0.000 2.512 145 I HA -0.159 4.011 4.170 -0.000 0.000 0.247 145 I C 2.232 178.509 176.117 0.267 0.000 1.094 145 I CA 0.931 62.326 61.300 0.157 0.000 1.427 145 I CB -1.435 36.630 38.000 0.108 0.000 1.149 145 I HN 0.213 nan 8.210 nan 0.000 0.438 146 N N 0.954 119.773 118.700 0.199 0.000 2.120 146 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 146 N C 2.132 177.610 175.510 -0.052 0.000 1.024 146 N CA 1.189 54.283 53.050 0.073 0.000 0.852 146 N CB 0.462 38.808 38.487 -0.234 0.000 1.003 146 N HN 0.267 nan 8.380 nan 0.000 0.424 147 R N -0.839 119.582 120.500 -0.133 0.000 2.051 147 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 147 R C 1.896 178.060 176.300 -0.227 0.000 1.188 147 R CA 0.700 56.615 56.100 -0.309 0.000 0.992 147 R CB -0.391 29.526 30.300 -0.638 0.000 0.883 147 R HN 0.208 nan 8.270 nan 0.000 0.444 148 Y N -0.639 119.776 120.300 0.191 0.000 2.220 148 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 148 Y C 2.286 178.518 175.900 0.554 0.000 1.129 148 Y CA 1.267 59.647 58.100 0.467 0.000 1.161 148 Y CB -0.456 38.252 38.460 0.413 0.000 0.997 148 Y HN 0.316 nan 8.280 nan 0.000 0.522 149 W N 1.059 122.497 121.300 0.229 0.000 2.379 149 W HA -0.134 4.526 4.660 -0.000 0.000 0.307 149 W C 2.148 178.628 176.519 -0.066 0.000 1.200 149 W CA 1.214 58.372 57.345 -0.312 0.000 1.297 149 W CB -0.481 28.731 29.460 -0.413 0.000 1.140 149 W HN 0.171 nan 8.180 nan 0.000 0.507 150 G N 0.851 109.642 108.800 -0.015 0.000 2.476 150 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 150 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 150 G C 1.618 176.447 174.900 -0.117 0.000 1.164 150 G CA 1.745 46.760 45.100 -0.142 0.000 0.768 150 G HN 0.389 nan 8.290 nan 0.000 0.560 151 A N 0.151 122.972 122.820 0.001 0.000 1.972 151 A HA 0.044 4.363 4.320 -0.000 0.000 0.219 151 A C 2.134 179.565 177.584 -0.255 0.000 1.169 151 A CA 1.509 53.552 52.037 0.009 0.000 0.635 151 A CB -0.530 18.515 19.000 0.075 0.000 0.810 151 A HN 0.410 nan 8.150 nan 0.000 0.446 152 F N 1.231 120.881 119.950 -0.500 0.000 2.333 152 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 152 F C 1.777 177.192 175.800 -0.641 0.000 1.083 152 F CA 1.238 58.888 58.000 -0.583 0.000 1.395 152 F CB -0.293 38.437 39.000 -0.451 0.000 1.056 152 F HN 0.285 nan 8.300 nan 0.000 0.529 153 L N -1.301 119.492 121.223 -0.717 0.000 2.127 153 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 153 L C 1.809 178.144 176.870 -0.892 0.000 1.089 153 L CA 1.812 56.159 54.840 -0.822 0.000 0.757 153 L CB -2.087 39.501 42.059 -0.785 0.000 0.899 153 L HN 0.019 nan 8.230 nan 0.000 0.434 154 F N 0.552 119.932 119.950 -0.950 0.000 2.325 154 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 154 F C 2.594 177.711 175.800 -1.137 0.000 1.090 154 F CA 1.333 58.683 58.000 -1.083 0.000 1.392 154 F CB -0.869 37.073 39.000 -1.762 0.000 1.053 154 F HN 0.360 nan 8.300 nan 0.000 0.521 155 N N 0.715 118.699 118.700 -1.194 0.000 2.106 155 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 155 N C 1.716 176.972 175.510 -0.423 0.000 1.029 155 N CA 1.390 54.042 53.050 -0.663 0.000 0.848 155 N CB 0.027 38.193 38.487 -0.535 0.000 1.007 155 N HN 0.182 nan 8.380 nan 0.000 0.423 156 E N 0.160 119.969 120.200 -0.651 0.000 2.110 156 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 156 E C 1.752 178.223 176.600 -0.214 0.000 0.988 156 E CA 0.668 56.831 56.400 -0.395 0.000 0.804 156 E CB -0.726 28.698 29.700 -0.460 0.000 0.745 156 E HN 0.521 nan 8.360 nan 0.000 0.458 157 Y N 1.493 121.561 120.300 -0.386 0.000 2.181 157 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 157 Y C 2.366 178.163 175.900 -0.171 0.000 1.146 157 Y CA 1.903 59.851 58.100 -0.254 0.000 1.164 157 Y CB -0.666 37.575 38.460 -0.366 0.000 0.982 157 Y HN 0.032 nan 8.280 nan 0.000 0.515 158 G N 0.261 108.938 108.800 -0.204 0.000 2.418 158 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 158 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 158 G C 1.698 176.381 174.900 -0.360 0.000 1.158 158 G CA 1.105 46.045 45.100 -0.267 0.000 0.771 158 G HN 0.448 nan 8.290 nan 0.000 0.545 159 L N -0.406 120.721 121.223 -0.161 0.000 2.131 159 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 159 L C 2.582 179.427 176.870 -0.042 0.000 1.092 159 L CA 1.036 55.823 54.840 -0.088 0.000 0.759 159 L CB -0.520 41.561 42.059 0.037 0.000 0.903 159 L HN 0.298 nan 8.230 nan 0.000 0.435 160 F N 1.783 121.578 119.950 -0.259 0.000 2.046 160 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 160 F C 2.032 177.630 175.800 -0.336 0.000 1.123 160 F CA 2.085 59.925 58.000 -0.267 0.000 1.199 160 F CB -0.742 38.017 39.000 -0.402 0.000 0.972 160 F HN 0.051 nan 8.300 nan 0.000 0.474 161 N N 0.256 118.135 118.700 -1.368 0.000 2.364 161 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 161 N C 1.812 176.620 175.510 -1.169 0.000 1.022 161 N CA 0.913 52.966 53.050 -1.662 0.000 0.883 161 N CB -0.343 36.727 38.487 -2.361 0.000 0.965 161 N HN 0.464 nan 8.380 nan 0.000 0.438 162 A N -0.134 122.196 122.820 -0.816 0.000 2.125 162 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 162 A C 1.163 178.523 177.584 -0.373 0.000 1.156 162 A CA 1.213 52.978 52.037 -0.454 0.000 0.671 162 A CB -0.506 18.271 19.000 -0.372 0.000 0.794 162 A HN 0.374 nan 8.150 nan 0.000 0.459 163 H N -0.467 118.401 119.070 -0.336 0.000 2.551 163 H HA 0.017 4.573 4.556 -0.000 0.000 0.266 163 H C 2.457 177.668 175.328 -0.195 0.000 0.964 163 H CA 0.878 56.823 56.048 -0.171 0.000 1.180 163 H CB 0.090 29.801 29.762 -0.085 0.000 1.408 163 H HN 0.648 nan 8.280 nan 0.000 0.563 164 S N 0.332 115.909 115.700 -0.204 0.000 2.374 164 S HA -0.342 4.128 4.470 -0.000 0.000 0.227 164 S C 2.067 176.618 174.600 -0.082 0.000 1.037 164 S CA 1.742 59.842 58.200 -0.166 0.000 1.024 164 S CB -0.175 62.905 63.200 -0.200 0.000 0.861 164 S HN 0.597 nan 8.310 nan 0.000 0.456 165 Q N 1.198 120.959 119.800 -0.065 0.000 2.172 165 Q HA 0.055 4.395 4.340 -0.000 0.000 0.200 165 Q C 2.206 178.193 176.000 -0.021 0.000 0.964 165 Q CA 1.192 56.976 55.803 -0.032 0.000 0.855 165 Q CB -0.755 27.965 28.738 -0.030 0.000 0.918 165 Q HN 0.713 nan 8.270 nan 0.000 0.444 166 G N 0.136 108.939 108.800 0.006 0.000 2.421 166 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 166 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 166 G C 1.408 176.200 174.900 -0.180 0.000 1.143 166 G CA 0.625 45.718 45.100 -0.011 0.000 0.784 166 G HN 0.449 nan 8.290 nan 0.000 0.541 167 A N 0.649 123.405 122.820 -0.108 0.000 2.019 167 A HA 0.028 4.347 4.320 -0.000 0.000 0.219 167 A C 2.301 179.812 177.584 -0.121 0.000 1.164 167 A CA 2.049 54.007 52.037 -0.132 0.000 0.644 167 A CB -0.259 18.692 19.000 -0.082 0.000 0.805 167 A HN 0.336 nan 8.150 nan 0.000 0.449 168 R N -0.268 120.175 120.500 -0.095 0.000 2.112 168 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 168 R C 1.403 177.697 176.300 -0.011 0.000 1.080 168 R CA 1.516 57.590 56.100 -0.043 0.000 0.996 168 R CB -0.164 30.113 30.300 -0.039 0.000 0.902 168 R HN 0.380 nan 8.270 nan 0.000 0.449 169 E N 0.636 120.722 120.200 -0.189 0.000 2.415 169 E HA 0.234 4.584 4.350 -0.000 0.000 0.197 169 E C 0.121 176.115 176.600 -1.010 0.000 1.007 169 E CA 0.560 56.754 56.400 -0.343 0.000 0.890 169 E CB 0.020 29.555 29.700 -0.276 0.000 0.891 169 E HN 0.336 nan 8.360 nan 0.000 0.496 170 A N 1.679 123.694 122.820 -1.341 0.000 2.598 170 A HA -0.076 4.244 4.320 -0.000 0.000 0.239 170 A C 1.026 177.761 177.584 -1.416 0.000 1.032 170 A CA 0.358 51.252 52.037 -1.905 0.000 0.760 170 A CB -0.126 18.218 19.000 -1.094 0.000 0.946 170 A HN 0.240 nan 8.150 nan 0.000 0.512 171 L N 2.259 122.644 121.223 -1.398 0.000 2.645 171 L HA 0.112 4.452 4.340 -0.000 0.000 0.235 171 L C 0.869 177.158 176.870 -0.969 0.000 1.150 171 L CA 0.736 54.914 54.840 -1.103 0.000 0.911 171 L CB -0.951 40.293 42.059 -1.359 0.000 1.077 171 L HN 0.875 nan 8.230 nan 0.000 0.438 172 S N -3.455 111.709 115.700 -0.893 0.000 2.587 172 S HA 0.203 4.673 4.470 -0.000 0.000 0.269 172 S C -0.051 174.190 174.600 -0.599 0.000 1.154 172 S CA -0.590 57.081 58.200 -0.883 0.000 0.824 172 S CB 1.417 64.047 63.200 -0.951 0.000 1.118 172 S HN 0.141 nan 8.310 nan 0.000 0.462 173 D N 1.730 121.881 120.400 -0.414 0.000 2.084 173 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 173 D C 2.220 178.372 176.300 -0.246 0.000 0.990 173 D CA 1.730 55.565 54.000 -0.275 0.000 0.826 173 D CB -1.061 39.656 40.800 -0.138 0.000 0.971 173 D HN 0.641 nan 8.370 nan 0.000 0.453 174 V N 0.085 119.891 119.914 -0.180 0.000 2.282 174 V HA -0.299 3.820 4.120 -0.000 0.000 0.249 174 V C 2.512 178.599 176.094 -0.011 0.000 1.057 174 V CA 2.647 64.901 62.300 -0.077 0.000 1.032 174 V CB -2.025 29.780 31.823 -0.029 0.000 0.645 174 V HN 0.483 nan 8.190 nan 0.000 0.447 175 T N -0.654 113.861 114.554 -0.066 0.000 2.821 175 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 175 T C 2.049 176.540 174.700 -0.349 0.000 1.046 175 T CA 1.535 63.543 62.100 -0.154 0.000 1.139 175 T CB -0.533 68.272 68.868 -0.105 0.000 0.871 175 T HN 0.611 nan 8.240 nan 0.000 0.454 176 R N 0.876 121.137 120.500 -0.400 0.000 2.081 176 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 176 R C 2.238 178.257 176.300 -0.470 0.000 1.131 176 R CA 1.440 57.280 56.100 -0.434 0.000 0.960 176 R CB -0.681 29.366 30.300 -0.421 0.000 0.856 176 R HN 0.345 nan 8.270 nan 0.000 0.436 177 V N 0.510 120.134 119.914 -0.483 0.000 2.358 177 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 177 V C 2.308 177.807 176.094 -0.993 0.000 1.047 177 V CA 2.066 63.928 62.300 -0.731 0.000 1.035 177 V CB -0.357 31.142 31.823 -0.540 0.000 0.658 177 V HN 0.384 nan 8.190 nan 0.000 0.452 178 S N -0.049 115.225 115.700 -0.712 0.000 2.356 178 S HA -0.173 4.296 4.470 -0.000 0.000 0.223 178 S C 1.946 175.643 174.600 -1.504 0.000 1.032 178 S CA 1.642 59.288 58.200 -0.923 0.000 1.005 178 S CB -0.417 62.382 63.200 -0.668 0.000 0.867 178 S HN 0.421 nan 8.310 nan 0.000 0.449 179 L N 1.071 121.586 121.223 -1.180 0.000 2.012 179 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 179 L C 2.662 179.347 176.870 -0.308 0.000 1.073 179 L CA 1.488 55.936 54.840 -0.653 0.000 0.748 179 L CB -0.560 41.332 42.059 -0.278 0.000 0.891 179 L HN 0.347 nan 8.230 nan 0.000 0.431 180 A N -0.700 121.885 122.820 -0.392 0.000 1.902 180 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 180 A C 2.164 179.719 177.584 -0.048 0.000 1.181 180 A CA 1.571 53.472 52.037 -0.226 0.000 0.623 180 A CB -0.937 17.861 19.000 -0.336 0.000 0.818 180 A HN 0.458 nan 8.150 nan 0.000 0.443 181 F N -2.069 117.650 119.950 -0.386 0.000 2.259 181 F HA -0.189 4.337 4.527 -0.000 0.000 0.298 181 F C 2.253 178.051 175.800 -0.004 0.000 1.088 181 F CA -0.071 57.687 58.000 -0.404 0.000 1.358 181 F CB -0.200 38.393 39.000 -0.679 0.000 1.040 181 F HN 0.342 nan 8.300 nan 0.000 0.505 182 W N 0.686 122.024 121.300 0.062 0.000 2.379 182 W HA -0.008 4.652 4.660 -0.000 0.000 0.307 182 W C 2.530 178.962 176.519 -0.146 0.000 1.200 182 W CA 1.074 58.411 57.345 -0.013 0.000 1.297 182 W CB -1.730 27.728 29.460 -0.004 0.000 1.140 182 W HN -0.046 nan 8.180 nan 0.000 0.507 183 G N -0.745 107.934 108.800 -0.202 0.000 2.408 183 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 183 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 183 G C 1.450 176.459 174.900 0.181 0.000 1.150 183 G CA 0.477 45.337 45.100 -0.401 0.000 0.776 183 G HN 0.119 nan 8.290 nan 0.000 0.542 184 F N 1.700 121.699 119.950 0.082 0.000 2.234 184 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 184 F C 2.054 177.861 175.800 0.012 0.000 1.087 184 F CA 1.234 59.282 58.000 0.081 0.000 1.340 184 F CB 0.021 39.108 39.000 0.146 0.000 1.031 184 F HN 0.077 nan 8.300 nan 0.000 0.500 185 D N -0.237 120.225 120.400 0.103 0.000 2.178 185 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 185 D C 2.218 178.523 176.300 0.008 0.000 0.974 185 D CA 0.790 54.759 54.000 -0.052 0.000 0.841 185 D CB -0.033 40.757 40.800 -0.017 0.000 0.953 185 D HN 0.069 nan 8.370 nan 0.000 0.478 186 K N 0.377 120.799 120.400 0.036 0.000 2.057 186 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 186 K C 2.077 178.586 176.600 -0.151 0.000 1.050 186 K CA 0.268 56.569 56.287 0.023 0.000 0.935 186 K CB -0.468 32.090 32.500 0.097 0.000 0.715 186 K HN 0.215 nan 8.250 nan 0.000 0.439 187 I N 2.028 122.387 120.570 -0.352 0.000 2.315 187 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 187 I C 1.853 177.661 176.117 -0.515 0.000 1.117 187 I CA 1.491 62.397 61.300 -0.655 0.000 1.404 187 I CB -0.346 36.861 38.000 -1.322 0.000 1.071 187 I HN 0.087 nan 8.210 nan 0.000 0.419 188 D N 0.656 120.762 120.400 -0.490 0.000 2.092 188 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 188 D C 2.182 178.368 176.300 -0.190 0.000 0.994 188 D CA 2.067 55.842 54.000 -0.375 0.000 0.828 188 D CB -0.290 40.331 40.800 -0.298 0.000 0.963 188 D HN 0.473 nan 8.370 nan 0.000 0.450 189 I N 0.734 121.263 120.570 -0.069 0.000 2.151 189 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 189 I C 2.580 178.577 176.117 -0.200 0.000 1.080 189 I CA 1.327 62.601 61.300 -0.043 0.000 1.339 189 I CB -0.400 37.619 38.000 0.032 0.000 1.039 189 I HN 0.025 nan 8.210 nan 0.000 0.409 190 A N 0.168 122.817 122.820 -0.286 0.000 1.940 190 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 190 A C 2.243 179.584 177.584 -0.405 0.000 1.176 190 A CA 1.749 53.545 52.037 -0.403 0.000 0.631 190 A CB -0.601 18.164 19.000 -0.392 0.000 0.814 190 A HN 0.546 nan 8.150 nan 0.000 0.446 191 Q N -1.433 118.154 119.800 -0.354 0.000 2.245 191 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 191 Q C 1.928 177.756 176.000 -0.287 0.000 0.955 191 Q CA 0.955 56.559 55.803 -0.332 0.000 0.870 191 Q CB -0.157 28.375 28.738 -0.342 0.000 0.945 191 Q HN 0.516 nan 8.270 nan 0.000 0.461 192 M N 0.060 119.508 119.600 -0.253 0.000 2.254 192 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 192 M C 2.034 178.067 176.300 -0.446 0.000 1.066 192 M CA 1.221 56.362 55.300 -0.266 0.000 1.123 192 M CB -0.482 32.093 32.600 -0.041 0.000 1.388 192 M HN 0.240 nan 8.290 nan 0.000 0.425 193 I N -0.116 120.238 120.570 -0.360 0.000 2.315 193 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 193 I C 2.515 178.435 176.117 -0.328 0.000 1.117 193 I CA 1.086 62.149 61.300 -0.394 0.000 1.404 193 I CB -0.325 37.266 38.000 -0.682 0.000 1.071 193 I HN 0.287 nan 8.210 nan 0.000 0.419 194 Q N 1.203 120.810 119.800 -0.322 0.000 2.187 194 Q HA -0.126 4.213 4.340 -0.000 0.000 0.199 194 Q C 2.055 177.961 176.000 -0.157 0.000 0.957 194 Q CA 1.348 57.013 55.803 -0.230 0.000 0.857 194 Q CB -0.315 28.266 28.738 -0.261 0.000 0.929 194 Q HN 0.516 nan 8.270 nan 0.000 0.453 195 L N 0.205 121.304 121.223 -0.207 0.000 2.083 195 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 195 L C 2.311 179.115 176.870 -0.109 0.000 1.083 195 L CA 1.954 56.719 54.840 -0.125 0.000 0.752 195 L CB -0.249 41.742 42.059 -0.113 0.000 0.899 195 L HN 0.399 nan 8.230 nan 0.000 0.433 196 E N -0.333 119.690 120.200 -0.294 0.000 2.072 196 E HA -0.247 4.102 4.350 -0.000 0.000 0.191 196 E C 2.289 178.917 176.600 0.045 0.000 0.985 196 E CA 1.006 57.329 56.400 -0.128 0.000 0.801 196 E CB -0.013 29.575 29.700 -0.188 0.000 0.750 196 E HN 0.437 nan 8.360 nan 0.000 0.452 197 R N -0.300 120.232 120.500 0.053 0.000 2.096 197 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 197 R C 2.494 178.896 176.300 0.170 0.000 1.127 197 R CA 1.133 57.357 56.100 0.206 0.000 0.968 197 R CB -0.411 30.024 30.300 0.225 0.000 0.861 197 R HN 0.264 nan 8.270 nan 0.000 0.440 198 G N 0.374 109.235 108.800 0.101 0.000 2.421 198 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 198 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 198 G C 1.168 176.133 174.900 0.108 0.000 1.143 198 G CA 0.086 45.246 45.100 0.101 0.000 0.784 198 G HN 0.229 nan 8.290 nan 0.000 0.541 199 F N 1.260 121.183 119.950 -0.045 0.000 2.113 199 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 199 F C 2.404 178.134 175.800 -0.116 0.000 1.103 199 F CA 0.912 58.880 58.000 -0.054 0.000 1.248 199 F CB -0.366 38.615 39.000 -0.032 0.000 0.999 199 F HN 0.026 nan 8.300 nan 0.000 0.475 200 L N 0.066 121.108 121.223 -0.302 0.000 2.079 200 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 200 L C 2.730 179.287 176.870 -0.521 0.000 1.081 200 L CA 1.175 55.625 54.840 -0.649 0.000 0.752 200 L CB -1.131 40.189 42.059 -1.232 0.000 0.896 200 L HN 0.267 nan 8.230 nan 0.000 0.433 201 A N -0.200 122.488 122.820 -0.219 0.000 1.972 201 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 201 A C 2.311 179.871 177.584 -0.040 0.000 1.169 201 A CA 1.597 53.673 52.037 0.065 0.000 0.635 201 A CB -0.266 18.837 19.000 0.173 0.000 0.810 201 A HN 0.357 nan 8.150 nan 0.000 0.446 202 K N -0.558 119.756 120.400 -0.144 0.000 2.186 202 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 202 K C 1.658 178.133 176.600 -0.209 0.000 1.052 202 K CA 1.335 57.532 56.287 -0.149 0.000 0.965 202 K CB -0.120 32.297 32.500 -0.139 0.000 0.746 202 K HN 0.792 nan 8.250 nan 0.000 0.457 203 I N -2.735 117.630 120.570 -0.341 0.000 3.941 203 I HA 0.117 4.287 4.170 -0.000 0.000 0.321 203 I C -0.052 175.961 176.117 -0.173 0.000 1.284 203 I CA -0.139 60.989 61.300 -0.285 0.000 1.226 203 I CB 0.808 38.557 38.000 -0.418 0.000 1.045 203 I HN -0.322 nan 8.210 nan 0.000 0.420 204 V N 3.707 123.531 119.914 -0.150 0.000 2.304 204 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 204 V C -2.446 173.668 176.094 0.034 0.000 1.018 204 V CA -1.416 60.858 62.300 -0.043 0.000 0.814 204 V CB 0.750 32.552 31.823 -0.034 0.000 1.021 204 V HN 0.058 nan 8.190 nan 0.000 0.440 205 P HA 0.284 nan 4.420 nan 0.000 0.263 205 P C 0.982 178.320 177.300 0.063 0.000 1.276 205 P CA 0.948 64.069 63.100 0.036 0.000 0.986 205 P CB 0.264 31.974 31.700 0.017 0.000 1.105 206 G N 2.565 111.415 108.800 0.084 0.000 2.318 206 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.172 206 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.172 206 G C -0.243 174.717 174.900 0.101 0.000 1.002 206 G CA -0.729 44.416 45.100 0.075 0.000 0.697 206 G HN 0.447 nan 8.290 nan 0.000 0.483 207 F N 2.965 122.911 119.950 -0.006 0.000 2.444 207 F HA 0.566 5.092 4.527 -0.000 0.000 0.360 207 F C 0.128 175.922 175.800 -0.010 0.000 1.106 207 F CA -0.751 57.247 58.000 -0.004 0.000 1.170 207 F CB 0.958 39.957 39.000 -0.003 0.000 1.113 207 F HN 0.016 nan 8.300 nan 0.000 0.521 208 D N 5.054 125.345 120.400 -0.180 0.000 2.313 208 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 208 D C 0.845 177.096 176.300 -0.082 0.000 1.142 208 D CA -0.220 53.727 54.000 -0.087 0.000 0.847 208 D CB 0.907 41.636 40.800 -0.118 0.000 1.082 208 D HN 0.757 nan 8.370 nan 0.000 0.480 209 E N 1.982 122.226 120.200 0.073 0.000 2.482 209 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 209 E C 0.421 177.031 176.600 0.017 0.000 1.047 209 E CA -0.268 56.195 56.400 0.106 0.000 0.869 209 E CB 0.118 29.894 29.700 0.128 0.000 0.836 209 E HN 0.221 nan 8.360 nan 0.000 0.520 210 S N 0.984 116.673 115.700 -0.019 0.000 2.558 210 S HA -0.051 4.418 4.470 -0.000 0.000 0.291 210 S C 1.190 175.770 174.600 -0.033 0.000 1.306 210 S CA 0.486 58.669 58.200 -0.028 0.000 1.056 210 S CB 0.987 64.165 63.200 -0.037 0.000 0.836 210 S HN 0.416 nan 8.310 nan 0.000 0.504 211 T N 2.674 117.220 114.554 -0.013 0.000 3.148 211 T HA 0.213 4.563 4.350 -0.000 0.000 0.253 211 T C 1.867 176.588 174.700 0.036 0.000 1.134 211 T CA 0.491 62.609 62.100 0.030 0.000 1.051 211 T CB -0.402 68.508 68.868 0.070 0.000 0.959 211 T HN 0.734 nan 8.240 nan 0.000 0.525 212 A N 1.849 124.663 122.820 -0.010 0.000 1.884 212 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 212 A C 2.518 180.065 177.584 -0.062 0.000 1.197 212 A CA 2.149 54.166 52.037 -0.034 0.000 0.637 212 A CB -1.321 17.654 19.000 -0.042 0.000 0.827 212 A HN 0.422 nan 8.150 nan 0.000 0.450 213 V N 1.149 121.015 119.914 -0.081 0.000 2.261 213 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 213 V C 0.063 176.089 176.094 -0.114 0.000 1.047 213 V CA 2.387 64.620 62.300 -0.111 0.000 1.015 213 V CB -1.676 30.058 31.823 -0.148 0.000 0.642 213 V HN 0.522 nan 8.190 nan 0.000 0.446 214 P HA -0.187 nan 4.420 nan 0.000 0.220 214 P C 1.537 178.770 177.300 -0.111 0.000 1.148 214 P CA 1.550 64.622 63.100 -0.046 0.000 0.803 214 P CB 0.060 31.783 31.700 0.040 0.000 0.782 215 K N 0.303 120.592 120.400 -0.185 0.000 2.103 215 K HA -0.020 4.299 4.320 -0.000 0.000 0.204 215 K C 2.167 178.580 176.600 -0.311 0.000 1.052 215 K CA 1.150 57.079 56.287 -0.597 0.000 0.945 215 K CB -0.436 31.862 32.500 -0.337 0.000 0.722 215 K HN -0.063 nan 8.250 nan 0.000 0.443 216 A N 0.898 123.621 122.820 -0.161 0.000 2.015 216 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 216 A C 1.894 179.435 177.584 -0.072 0.000 1.163 216 A CA 1.632 53.606 52.037 -0.105 0.000 0.646 216 A CB -0.397 18.553 19.000 -0.084 0.000 0.806 216 A HN 0.429 nan 8.150 nan 0.000 0.448 217 E N -0.537 119.626 120.200 -0.061 0.000 2.072 217 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 217 E C 1.792 178.477 176.600 0.142 0.000 0.985 217 E CA 1.270 57.681 56.400 0.019 0.000 0.801 217 E CB -0.421 29.264 29.700 -0.026 0.000 0.750 217 E HN 0.737 nan 8.360 nan 0.000 0.452 218 W N 1.060 122.263 121.300 -0.162 0.000 2.407 218 W HA -0.167 4.493 4.660 -0.000 0.000 0.305 218 W C 1.804 178.252 176.519 -0.118 0.000 1.196 218 W CA 2.563 59.812 57.345 -0.161 0.000 1.311 218 W CB -0.559 28.624 29.460 -0.462 0.000 1.135 218 W HN 0.263 nan 8.180 nan 0.000 0.514 219 T N -1.055 113.417 114.554 -0.136 0.000 2.857 219 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 219 T C 1.002 175.606 174.700 -0.160 0.000 1.048 219 T CA 1.613 63.594 62.100 -0.198 0.000 1.139 219 T CB -0.547 68.260 68.868 -0.103 0.000 0.874 219 T HN 0.091 nan 8.240 nan 0.000 0.455 220 N N 0.647 119.288 118.700 -0.099 0.000 2.159 220 N HA 0.353 5.093 4.740 -0.000 0.000 0.217 220 N C 0.801 176.289 175.510 -0.037 0.000 1.223 220 N CA 0.065 53.073 53.050 -0.070 0.000 0.896 220 N CB 0.704 39.158 38.487 -0.054 0.000 1.064 220 N HN 0.545 nan 8.380 nan 0.000 0.518 221 G N 0.051 108.849 108.800 -0.004 0.000 2.653 221 G HA2 0.070 4.030 3.960 -0.000 0.000 0.265 221 G HA3 0.070 4.030 3.960 -0.000 0.000 0.265 221 G C 0.561 175.483 174.900 0.037 0.000 1.237 221 G CA -0.123 45.007 45.100 0.049 0.000 0.946 221 G HN -0.001 nan 8.290 nan 0.000 0.522 222 E N -0.871 119.360 120.200 0.052 0.000 2.244 222 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 222 E C 2.884 179.502 176.600 0.030 0.000 0.939 222 E CA 0.136 56.551 56.400 0.024 0.000 0.884 222 E CB -0.228 29.478 29.700 0.010 0.000 0.850 222 E HN 0.204 nan 8.360 nan 0.000 0.481 223 V N 0.733 120.665 119.914 0.030 0.000 2.282 223 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 223 V C 1.565 177.647 176.094 -0.020 0.000 1.057 223 V CA 1.805 64.057 62.300 -0.081 0.000 1.032 223 V CB -0.506 31.204 31.823 -0.189 0.000 0.645 223 V HN 0.289 nan 8.190 nan 0.000 0.447 224 Y N -1.049 119.401 120.300 0.249 0.000 2.507 224 Y HA 0.194 4.743 4.550 -0.000 0.000 0.254 224 Y C 1.993 177.853 175.900 -0.066 0.000 1.171 224 Y CA -0.025 58.231 58.100 0.261 0.000 1.238 224 Y CB 0.072 38.812 38.460 0.466 0.000 1.148 224 Y HN 0.129 nan 8.280 nan 0.000 0.525 225 K N 0.419 120.841 120.400 0.037 0.000 2.000 225 K HA -0.217 4.103 4.320 -0.000 0.000 0.218 225 K C 2.032 178.556 176.600 -0.126 0.000 1.053 225 K CA 2.201 58.431 56.287 -0.095 0.000 0.946 225 K CB -0.231 32.236 32.500 -0.056 0.000 0.723 225 K HN 0.133 nan 8.250 nan 0.000 0.446 226 S N 0.247 115.912 115.700 -0.059 0.000 2.419 226 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 226 S C 1.885 176.419 174.600 -0.110 0.000 1.016 226 S CA 0.998 59.156 58.200 -0.070 0.000 0.974 226 S CB -0.229 62.952 63.200 -0.031 0.000 0.786 226 S HN 0.529 nan 8.310 nan 0.000 0.492 227 A N 1.979 124.734 122.820 -0.109 0.000 1.877 227 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 227 A C 2.075 179.603 177.584 -0.094 0.000 1.186 227 A CA 1.681 53.631 52.037 -0.145 0.000 0.620 227 A CB -0.551 18.488 19.000 0.065 0.000 0.822 227 A HN 0.471 nan 8.150 nan 0.000 0.443 228 R N -0.303 119.960 120.500 -0.395 0.000 2.092 228 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 228 R C 1.906 178.066 176.300 -0.233 0.000 1.119 228 R CA 1.318 57.047 56.100 -0.619 0.000 0.970 228 R CB -0.397 29.131 30.300 -1.288 0.000 0.864 228 R HN 0.510 nan 8.270 nan 0.000 0.440 229 L N 0.294 121.395 121.223 -0.203 0.000 2.083 229 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 229 L C 2.677 179.505 176.870 -0.070 0.000 1.083 229 L CA 1.285 56.055 54.840 -0.116 0.000 0.752 229 L CB -0.515 41.486 42.059 -0.096 0.000 0.899 229 L HN 0.346 nan 8.230 nan 0.000 0.433 230 A N -0.523 122.229 122.820 -0.114 0.000 1.897 230 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 230 A C 2.321 179.752 177.584 -0.256 0.000 1.181 230 A CA 1.338 53.284 52.037 -0.152 0.000 0.620 230 A CB -0.664 18.123 19.000 -0.354 0.000 0.821 230 A HN 0.167 nan 8.150 nan 0.000 0.443 231 V N 0.475 120.257 119.914 -0.219 0.000 2.343 231 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 231 V C 2.367 178.511 176.094 0.083 0.000 1.051 231 V CA 2.262 64.523 62.300 -0.065 0.000 1.036 231 V CB -0.852 31.121 31.823 0.250 0.000 0.654 231 V HN 0.649 nan 8.190 nan 0.000 0.451 232 E N 0.219 120.468 120.200 0.082 0.000 2.153 232 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 232 E C 2.275 178.868 176.600 -0.012 0.000 0.988 232 E CA 1.215 57.638 56.400 0.038 0.000 0.811 232 E CB -0.395 29.285 29.700 -0.032 0.000 0.746 232 E HN 0.665 nan 8.360 nan 0.000 0.466 233 G N 1.204 110.021 108.800 0.030 0.000 2.395 233 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.214 233 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.214 233 G C 1.590 176.528 174.900 0.063 0.000 1.177 233 G CA 0.140 45.320 45.100 0.133 0.000 0.794 233 G HN 0.057 nan 8.290 nan 0.000 0.532 234 L N -0.881 120.203 121.223 -0.232 0.000 2.083 234 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 234 L C 2.609 179.355 176.870 -0.207 0.000 1.083 234 L CA 1.049 55.564 54.840 -0.541 0.000 0.752 234 L CB -0.288 41.334 42.059 -0.729 0.000 0.899 234 L HN 0.425 nan 8.230 nan 0.000 0.433 235 W N 0.657 121.785 121.300 -0.288 0.000 2.452 235 W HA -0.116 4.544 4.660 -0.000 0.000 0.313 235 W C 2.235 178.610 176.519 -0.239 0.000 1.176 235 W CA 1.182 58.377 57.345 -0.250 0.000 1.350 235 W CB -0.245 29.102 29.460 -0.188 0.000 1.148 235 W HN 0.083 nan 8.180 nan 0.000 0.498 236 Q N -0.225 119.445 119.800 -0.217 0.000 2.352 236 Q HA 0.069 4.409 4.340 -0.000 0.000 0.212 236 Q C 1.403 177.269 176.000 -0.223 0.000 0.888 236 Q CA 0.601 56.174 55.803 -0.384 0.000 0.934 236 Q CB 0.443 28.835 28.738 -0.577 0.000 1.093 236 Q HN 0.511 nan 8.270 nan 0.000 0.523 237 E N 0.243 120.404 120.200 -0.065 0.000 2.481 237 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 237 E C -0.256 176.452 176.600 0.180 0.000 1.027 237 E CA -0.024 56.433 56.400 0.094 0.000 0.900 237 E CB 1.186 30.962 29.700 0.126 0.000 0.993 237 E HN -0.083 nan 8.360 nan 0.000 0.482 238 V N 1.460 121.399 119.914 0.041 0.000 2.370 238 V HA 0.157 4.277 4.120 -0.000 0.000 0.283 238 V C -0.195 175.869 176.094 -0.050 0.000 1.023 238 V CA -0.213 62.126 62.300 0.065 0.000 0.857 238 V CB 0.873 32.664 31.823 -0.053 0.000 0.985 238 V HN 0.140 nan 8.190 nan 0.000 0.443 239 F N 0.823 120.782 119.950 0.014 0.000 2.678 239 F HA 0.280 4.806 4.527 -0.000 0.000 0.305 239 F C 1.068 176.902 175.800 0.057 0.000 1.090 239 F CA -0.311 57.708 58.000 0.033 0.000 1.272 239 F CB 0.528 39.548 39.000 0.033 0.000 1.060 239 F HN 0.443 nan 8.300 nan 0.000 0.576 240 D N 0.938 121.432 120.400 0.157 0.000 2.380 240 D HA -0.038 4.602 4.640 -0.000 0.000 0.230 240 D C 1.278 177.564 176.300 -0.023 0.000 1.154 240 D CA -0.481 53.561 54.000 0.069 0.000 0.859 240 D CB 0.499 41.306 40.800 0.012 0.000 1.045 240 D HN 0.330 nan 8.370 nan 0.000 0.495 241 W N 4.439 125.736 121.300 -0.005 0.000 2.364 241 W HA -0.159 4.501 4.660 -0.000 0.000 0.281 241 W C 0.471 176.996 176.519 0.010 0.000 1.219 241 W CA 0.123 57.450 57.345 -0.031 0.000 1.220 241 W CB -0.744 28.698 29.460 -0.029 0.000 1.127 241 W HN 0.286 nan 8.180 nan 0.000 0.556 242 N N 1.160 119.558 118.700 -0.504 0.000 2.290 242 N HA -0.149 4.591 4.740 -0.000 0.000 0.179 242 N C 1.775 177.071 175.510 -0.355 0.000 1.016 242 N CA 1.467 54.358 53.050 -0.265 0.000 0.871 242 N CB -0.543 37.821 38.487 -0.206 0.000 0.987 242 N HN 0.398 nan 8.380 nan 0.000 0.431 243 E N 0.774 120.433 120.200 -0.903 0.000 2.110 243 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 243 E C 1.797 177.974 176.600 -0.704 0.000 0.988 243 E CA 0.843 56.284 56.400 -1.598 0.000 0.804 243 E CB 0.074 28.764 29.700 -1.684 0.000 0.745 243 E HN 0.078 nan 8.360 nan 0.000 0.458 244 S N -0.257 115.176 115.700 -0.445 0.000 2.343 244 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 244 S C 2.035 176.448 174.600 -0.312 0.000 1.033 244 S CA 1.464 59.446 58.200 -0.364 0.000 1.014 244 S CB -0.376 62.685 63.200 -0.232 0.000 0.915 244 S HN 0.454 nan 8.310 nan 0.000 0.435 245 A N 0.653 123.416 122.820 -0.095 0.000 1.858 245 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 245 A C 2.049 179.659 177.584 0.042 0.000 1.190 245 A CA 1.826 53.944 52.037 0.135 0.000 0.617 245 A CB -1.231 18.120 19.000 0.584 0.000 0.827 245 A HN 0.677 nan 8.150 nan 0.000 0.443 246 F N 1.337 121.093 119.950 -0.322 0.000 2.095 246 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 246 F C 2.563 178.203 175.800 -0.266 0.000 1.104 246 F CA 2.154 59.827 58.000 -0.544 0.000 1.232 246 F CB -0.292 38.297 39.000 -0.685 0.000 0.987 246 F HN 0.199 nan 8.300 nan 0.000 0.475 247 S N -0.221 115.369 115.700 -0.183 0.000 2.383 247 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 247 S C 2.143 176.512 174.600 -0.386 0.000 1.026 247 S CA 1.138 59.161 58.200 -0.296 0.000 0.981 247 S CB -0.495 62.315 63.200 -0.651 0.000 0.818 247 S HN 0.259 nan 8.310 nan 0.000 0.472 248 V N 1.800 121.451 119.914 -0.438 0.000 2.261 248 V HA -0.175 3.944 4.120 -0.000 0.000 0.246 248 V C 2.221 178.112 176.094 -0.337 0.000 1.047 248 V CA 1.685 63.739 62.300 -0.411 0.000 1.015 248 V CB -0.601 30.864 31.823 -0.596 0.000 0.642 248 V HN 0.558 nan 8.190 nan 0.000 0.446 249 H N -0.321 118.654 119.070 -0.158 0.000 2.431 249 H HA 0.236 4.792 4.556 -0.000 0.000 0.295 249 H C 2.065 177.231 175.328 -0.270 0.000 1.038 249 H CA 1.377 57.327 56.048 -0.163 0.000 1.360 249 H CB -0.081 29.528 29.762 -0.254 0.000 1.433 249 H HN 0.457 nan 8.280 nan 0.000 0.536 250 A N 0.705 123.316 122.820 -0.348 0.000 2.307 250 A HA 0.328 4.648 4.320 -0.000 0.000 0.218 250 A C 1.477 178.869 177.584 -0.321 0.000 1.228 250 A CA 0.194 51.930 52.037 -0.503 0.000 0.857 250 A CB 0.176 18.763 19.000 -0.689 0.000 0.897 250 A HN 0.153 nan 8.150 nan 0.000 0.495 251 V N -2.847 116.940 119.914 -0.213 0.000 4.763 251 V HA 0.020 4.140 4.120 -0.000 0.000 0.146 251 V C 1.616 177.653 176.094 -0.094 0.000 1.198 251 V CA 0.501 62.770 62.300 -0.052 0.000 1.220 251 V CB -1.170 30.687 31.823 0.056 0.000 1.571 251 V HN 0.450 nan 8.190 nan 0.000 0.595 252 Y N 1.528 121.745 120.300 -0.138 0.000 2.070 252 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 252 Y C 2.350 178.272 175.900 0.037 0.000 1.148 252 Y CA 2.722 60.786 58.100 -0.060 0.000 1.125 252 Y CB -0.022 38.385 38.460 -0.088 0.000 0.975 252 Y HN 0.473 nan 8.280 nan 0.000 0.492 253 D N -0.297 120.094 120.400 -0.014 0.000 2.224 253 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 253 D C 1.985 178.317 176.300 0.054 0.000 0.965 253 D CA 1.030 55.038 54.000 0.014 0.000 0.852 253 D CB -0.210 40.726 40.800 0.226 0.000 0.947 253 D HN 0.444 nan 8.370 nan 0.000 0.494 254 A N -0.581 122.266 122.820 0.046 0.000 2.066 254 A HA 0.029 4.348 4.320 -0.000 0.000 0.218 254 A C 2.004 179.561 177.584 -0.045 0.000 1.157 254 A CA 0.759 52.842 52.037 0.078 0.000 0.670 254 A CB -0.177 18.677 19.000 -0.244 0.000 0.804 254 A HN 0.307 nan 8.150 nan 0.000 0.453 255 L N -3.398 117.715 121.223 -0.184 0.000 2.630 255 L HA 0.206 4.546 4.340 -0.000 0.000 0.180 255 L C 2.220 179.033 176.870 -0.096 0.000 1.221 255 L CA 0.551 55.275 54.840 -0.193 0.000 0.853 255 L CB -0.728 41.100 42.059 -0.385 0.000 1.172 255 L HN 0.348 nan 8.230 nan 0.000 0.508 256 F N 1.334 121.095 119.950 -0.316 0.000 2.075 256 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 256 F C 2.172 177.844 175.800 -0.214 0.000 1.113 256 F CA 1.806 59.623 58.000 -0.304 0.000 1.218 256 F CB -0.784 37.883 39.000 -0.554 0.000 0.984 256 F HN 0.026 nan 8.300 nan 0.000 0.472 257 G N -0.201 108.446 108.800 -0.256 0.000 2.491 257 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 257 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 257 G C 1.516 176.276 174.900 -0.232 0.000 1.180 257 G CA 0.842 45.859 45.100 -0.138 0.000 0.774 257 G HN 0.368 nan 8.290 nan 0.000 0.562 258 Q N -0.573 119.069 119.800 -0.264 0.000 2.170 258 Q HA -0.059 4.280 4.340 -0.000 0.000 0.203 258 Q C 2.216 178.111 176.000 -0.175 0.000 0.976 258 Q CA 0.827 56.457 55.803 -0.289 0.000 0.858 258 Q CB -0.397 28.179 28.738 -0.271 0.000 0.907 258 Q HN 0.580 nan 8.270 nan 0.000 0.433 259 F N 0.498 120.286 119.950 -0.270 0.000 2.128 259 F HA -0.174 4.353 4.527 -0.000 0.000 0.295 259 F C 2.167 177.823 175.800 -0.240 0.000 1.100 259 F CA 0.861 58.740 58.000 -0.201 0.000 1.260 259 F CB -0.176 38.709 39.000 -0.192 0.000 1.009 259 F HN -0.200 nan 8.300 nan 0.000 0.476 260 V N 1.116 120.749 119.914 -0.469 0.000 2.237 260 V HA -0.310 3.809 4.120 -0.000 0.000 0.245 260 V C 2.516 178.523 176.094 -0.144 0.000 1.046 260 V CA 2.338 64.300 62.300 -0.563 0.000 1.007 260 V CB -0.755 30.413 31.823 -1.092 0.000 0.638 260 V HN 0.252 nan 8.190 nan 0.000 0.445 261 R N -0.458 119.898 120.500 -0.240 0.000 2.088 261 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 261 R C 2.578 178.853 176.300 -0.041 0.000 1.136 261 R CA 2.074 58.143 56.100 -0.052 0.000 0.926 261 R CB -0.408 29.887 30.300 -0.009 0.000 0.837 261 R HN 0.393 nan 8.270 nan 0.000 0.429 262 R N 0.520 120.948 120.500 -0.121 0.000 2.057 262 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 262 R C 1.642 177.842 176.300 -0.167 0.000 1.136 262 R CA 0.990 57.017 56.100 -0.121 0.000 0.968 262 R CB 0.219 30.447 30.300 -0.119 0.000 0.863 262 R HN 0.099 nan 8.270 nan 0.000 0.433 263 E N -0.583 119.431 120.200 -0.310 0.000 2.482 263 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 263 E C 0.763 177.126 176.600 -0.394 0.000 1.047 263 E CA 0.528 56.659 56.400 -0.448 0.000 0.869 263 E CB 0.220 29.436 29.700 -0.807 0.000 0.836 263 E HN 0.303 nan 8.360 nan 0.000 0.520 264 F N -1.107 118.617 119.950 -0.376 0.000 2.199 264 F HA 0.122 4.649 4.527 -0.000 0.000 0.244 264 F C 1.572 177.246 175.800 -0.210 0.000 1.027 264 F CA -0.043 57.805 58.000 -0.253 0.000 1.207 264 F CB -0.345 38.529 39.000 -0.211 0.000 1.500 264 F HN -0.200 nan 8.300 nan 0.000 0.622 265 F N 1.361 121.475 119.950 0.274 0.000 2.102 265 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 265 F C 2.623 178.385 175.800 -0.063 0.000 1.105 265 F CA 1.905 59.988 58.000 0.139 0.000 1.239 265 F CB -0.882 38.047 39.000 -0.119 0.000 0.991 265 F HN 0.147 nan 8.300 nan 0.000 0.474 266 Q N 0.612 120.440 119.800 0.046 0.000 2.124 266 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 266 Q C 2.287 178.239 176.000 -0.080 0.000 0.977 266 Q CA 1.601 57.383 55.803 -0.036 0.000 0.850 266 Q CB -0.169 28.535 28.738 -0.056 0.000 0.901 266 Q HN 0.298 nan 8.270 nan 0.000 0.429 267 R N -0.795 119.631 120.500 -0.125 0.000 2.093 267 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 267 R C 1.732 177.896 176.300 -0.227 0.000 1.101 267 R CA 1.189 57.189 56.100 -0.166 0.000 0.979 267 R CB 0.079 30.272 30.300 -0.179 0.000 0.877 267 R HN 0.354 nan 8.270 nan 0.000 0.441 268 L N -0.878 120.154 121.223 -0.319 0.000 2.357 268 L HA 0.264 4.604 4.340 -0.000 0.000 0.211 268 L C 2.514 179.081 176.870 -0.505 0.000 1.075 268 L CA 0.481 55.066 54.840 -0.425 0.000 0.830 268 L CB -0.388 41.299 42.059 -0.620 0.000 0.996 268 L HN 0.153 nan 8.230 nan 0.000 0.467 269 A N 1.494 124.063 122.820 -0.419 0.000 1.903 269 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 269 A C -0.053 177.370 177.584 -0.269 0.000 1.191 269 A CA 2.124 53.940 52.037 -0.369 0.000 0.638 269 A CB -1.872 17.261 19.000 0.222 0.000 0.823 269 A HN 0.247 nan 8.150 nan 0.000 0.451 270 P HA -0.188 nan 4.420 nan 0.000 0.215 270 P C 1.338 178.518 177.300 -0.199 0.000 1.157 270 P CA 1.551 64.577 63.100 -0.123 0.000 0.874 270 P CB -0.195 31.440 31.700 -0.108 0.000 0.790 271 R N -1.878 118.433 120.500 -0.315 0.000 2.249 271 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 271 R C 0.915 176.822 176.300 -0.655 0.000 1.121 271 R CA 1.016 56.823 56.100 -0.488 0.000 0.997 271 R CB -0.648 29.267 30.300 -0.642 0.000 0.867 271 R HN 0.293 nan 8.270 nan 0.000 0.465 272 F N -0.495 119.165 119.950 -0.484 0.000 2.684 272 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 272 F C 1.190 176.885 175.800 -0.175 0.000 1.120 272 F CA -0.018 57.749 58.000 -0.387 0.000 1.332 272 F CB 0.853 39.443 39.000 -0.684 0.000 0.986 272 F HN 0.054 nan 8.300 nan 0.000 0.524 273 G N 1.405 110.196 108.800 -0.015 0.000 2.246 273 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 273 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 273 G C -0.486 174.503 174.900 0.148 0.000 1.055 273 G CA 0.297 45.431 45.100 0.057 0.000 0.851 273 G HN 0.392 nan 8.290 nan 0.000 0.500 274 D N -0.329 120.156 120.400 0.142 0.000 2.464 274 D HA 0.390 5.030 4.640 -0.000 0.000 0.243 274 D C 0.997 177.426 176.300 0.215 0.000 1.104 274 D CA -0.877 53.278 54.000 0.258 0.000 0.883 274 D CB 0.114 41.161 40.800 0.410 0.000 1.050 274 D HN 0.010 nan 8.370 nan 0.000 0.524 275 N N 3.071 121.927 118.700 0.261 0.000 2.299 275 N HA -0.009 4.731 4.740 -0.000 0.000 0.187 275 N C 1.364 177.025 175.510 0.251 0.000 1.099 275 N CA -0.090 53.103 53.050 0.239 0.000 0.867 275 N CB 0.570 39.224 38.487 0.278 0.000 0.974 275 N HN 0.388 nan 8.380 nan 0.000 0.477 276 L N 1.361 122.717 121.223 0.220 0.000 1.961 276 L HA -0.041 4.298 4.340 -0.000 0.000 0.209 276 L C 2.004 179.032 176.870 0.262 0.000 1.075 276 L CA 1.915 56.819 54.840 0.107 0.000 0.749 276 L CB -1.269 40.783 42.059 -0.010 0.000 0.890 276 L HN -0.006 nan 8.230 nan 0.000 0.433 277 T N 0.617 115.331 114.554 0.266 0.000 2.653 277 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 277 T C -0.533 174.245 174.700 0.130 0.000 1.035 277 T CA 2.133 64.356 62.100 0.206 0.000 1.154 277 T CB -1.337 67.526 68.868 -0.008 0.000 0.862 277 T HN 0.317 nan 8.240 nan 0.000 0.441 278 P HA -0.048 nan 4.420 nan 0.000 0.219 278 P C 1.158 178.427 177.300 -0.053 0.000 1.146 278 P CA 0.650 63.754 63.100 0.008 0.000 0.808 278 P CB -0.175 31.538 31.700 0.022 0.000 0.779 279 F N -0.916 118.893 119.950 -0.236 0.000 2.146 279 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 279 F C 1.791 177.276 175.800 -0.526 0.000 1.096 279 F CA 1.503 59.171 58.000 -0.554 0.000 1.275 279 F CB -0.625 37.743 39.000 -1.052 0.000 1.008 279 F HN -0.199 nan 8.300 nan 0.000 0.480 280 F N 0.140 120.071 119.950 -0.032 0.000 2.293 280 F HA -0.031 4.495 4.527 -0.000 0.000 0.297 280 F C 2.195 177.933 175.800 -0.103 0.000 1.089 280 F CA 0.875 58.843 58.000 -0.053 0.000 1.377 280 F CB -0.489 38.614 39.000 0.171 0.000 1.051 280 F HN -0.100 nan 8.300 nan 0.000 0.511 281 I N -0.042 120.578 120.570 0.083 0.000 2.493 281 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 281 I C 1.890 177.946 176.117 -0.101 0.000 1.160 281 I CA 0.674 61.991 61.300 0.028 0.000 1.445 281 I CB -0.471 37.508 38.000 -0.034 0.000 1.086 281 I HN 0.157 nan 8.210 nan 0.000 0.433 282 N N 0.899 119.469 118.700 -0.216 0.000 2.120 282 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 282 N C 1.850 177.173 175.510 -0.312 0.000 1.024 282 N CA 1.331 54.224 53.050 -0.261 0.000 0.852 282 N CB -0.210 38.055 38.487 -0.371 0.000 1.003 282 N HN 0.491 nan 8.380 nan 0.000 0.424 283 Q N 0.430 119.966 119.800 -0.440 0.000 2.020 283 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 283 Q C 2.165 177.669 176.000 -0.827 0.000 0.982 283 Q CA 1.561 56.969 55.803 -0.657 0.000 0.838 283 Q CB -0.208 28.151 28.738 -0.633 0.000 0.899 283 Q HN 0.374 nan 8.270 nan 0.000 0.423 284 A N 0.920 123.481 122.820 -0.433 0.000 1.948 284 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 284 A C 2.030 179.627 177.584 0.021 0.000 1.177 284 A CA 1.434 53.382 52.037 -0.149 0.000 0.636 284 A CB -0.385 18.669 19.000 0.091 0.000 0.815 284 A HN 0.268 nan 8.150 nan 0.000 0.449 285 Q N -0.779 119.014 119.800 -0.011 0.000 2.245 285 Q HA -0.060 4.279 4.340 -0.000 0.000 0.201 285 Q C 2.105 178.190 176.000 0.141 0.000 0.955 285 Q CA 1.716 57.574 55.803 0.092 0.000 0.870 285 Q CB -0.856 27.895 28.738 0.021 0.000 0.945 285 Q HN 0.689 nan 8.270 nan 0.000 0.461 286 T N 0.524 115.093 114.554 0.024 0.000 2.812 286 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 286 T C 1.757 176.619 174.700 0.271 0.000 1.042 286 T CA 0.915 63.072 62.100 0.094 0.000 1.140 286 T CB -0.378 68.500 68.868 0.018 0.000 0.870 286 T HN 0.381 nan 8.240 nan 0.000 0.445 287 Y N -0.057 120.308 120.300 0.109 0.000 2.165 287 Y HA -0.162 4.387 4.550 -0.000 0.000 0.286 287 Y C 2.338 178.323 175.900 0.142 0.000 1.155 287 Y CA 0.671 58.846 58.100 0.124 0.000 1.164 287 Y CB -0.390 38.147 38.460 0.128 0.000 0.978 287 Y HN 0.148 nan 8.280 nan 0.000 0.513 288 F N 1.506 121.596 119.950 0.234 0.000 2.102 288 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 288 F C 2.388 178.261 175.800 0.123 0.000 1.105 288 F CA 1.527 59.625 58.000 0.163 0.000 1.239 288 F CB -0.353 38.737 39.000 0.150 0.000 0.991 288 F HN -0.035 nan 8.300 nan 0.000 0.474 289 Q N 0.348 120.279 119.800 0.220 0.000 2.224 289 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 289 Q C 2.470 178.479 176.000 0.016 0.000 0.970 289 Q CA 1.479 57.346 55.803 0.107 0.000 0.865 289 Q CB -0.394 28.450 28.738 0.176 0.000 0.922 289 Q HN 0.549 nan 8.270 nan 0.000 0.445 290 I N 0.177 120.783 120.570 0.060 0.000 2.233 290 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 290 I C 2.226 178.353 176.117 0.017 0.000 1.093 290 I CA 0.916 62.258 61.300 0.071 0.000 1.380 290 I CB -0.282 37.800 38.000 0.136 0.000 1.067 290 I HN 0.053 nan 8.210 nan 0.000 0.413 291 A N 0.526 123.288 122.820 -0.096 0.000 1.933 291 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 291 A C 2.348 179.608 177.584 -0.538 0.000 1.175 291 A CA 1.753 53.560 52.037 -0.383 0.000 0.628 291 A CB -0.536 18.088 19.000 -0.627 0.000 0.814 291 A HN 0.331 nan 8.150 nan 0.000 0.444 292 K N -0.323 119.795 120.400 -0.469 0.000 2.074 292 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 292 K C 2.182 178.686 176.600 -0.159 0.000 1.048 292 K CA 1.882 57.957 56.287 -0.354 0.000 0.926 292 K CB -0.218 32.099 32.500 -0.304 0.000 0.713 292 K HN 0.668 nan 8.250 nan 0.000 0.444 293 Q N -0.820 118.941 119.800 -0.065 0.000 2.084 293 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 293 Q C 2.162 178.235 176.000 0.121 0.000 0.978 293 Q CA 1.450 57.278 55.803 0.041 0.000 0.844 293 Q CB -0.158 28.622 28.738 0.072 0.000 0.898 293 Q HN 0.526 nan 8.270 nan 0.000 0.426 294 G N 0.189 109.099 108.800 0.184 0.000 2.402 294 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 294 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 294 G C 1.521 176.654 174.900 0.388 0.000 1.162 294 G CA 0.633 46.025 45.100 0.487 0.000 0.777 294 G HN 0.189 nan 8.290 nan 0.000 0.539 295 V N 0.607 120.462 119.914 -0.098 0.000 2.332 295 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 295 V C 2.915 178.985 176.094 -0.041 0.000 1.055 295 V CA 2.265 64.448 62.300 -0.195 0.000 1.038 295 V CB -0.565 30.986 31.823 -0.452 0.000 0.651 295 V HN 0.430 nan 8.190 nan 0.000 0.450 296 Q N -0.697 119.074 119.800 -0.049 0.000 2.079 296 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 296 Q C 2.267 178.296 176.000 0.050 0.000 0.974 296 Q CA 1.796 57.577 55.803 -0.038 0.000 0.840 296 Q CB -0.307 28.507 28.738 0.127 0.000 0.898 296 Q HN 0.689 nan 8.270 nan 0.000 0.430 297 D N 0.453 120.941 120.400 0.147 0.000 2.117 297 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 297 D C 1.970 178.377 176.300 0.179 0.000 0.987 297 D CA 0.860 54.986 54.000 0.210 0.000 0.829 297 D CB 0.201 41.178 40.800 0.294 0.000 0.961 297 D HN 0.128 nan 8.370 nan 0.000 0.460 298 L N 0.048 121.310 121.223 0.065 0.000 2.005 298 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 298 L C 2.081 178.755 176.870 -0.327 0.000 1.072 298 L CA 1.657 56.340 54.840 -0.262 0.000 0.744 298 L CB -1.128 40.502 42.059 -0.716 0.000 0.895 298 L HN 0.068 nan 8.230 nan 0.000 0.433 299 Y N -2.373 117.903 120.300 -0.040 0.000 2.365 299 Y HA -0.088 4.461 4.550 -0.000 0.000 0.293 299 Y C 1.871 177.786 175.900 0.024 0.000 1.119 299 Y CA 1.442 59.512 58.100 -0.050 0.000 1.203 299 Y CB -0.175 38.266 38.460 -0.032 0.000 1.026 299 Y HN 0.198 nan 8.280 nan 0.000 0.549 300 Y N -1.642 118.824 120.300 0.278 0.000 2.351 300 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 300 Y C 2.357 178.330 175.900 0.122 0.000 1.153 300 Y CA 0.275 58.488 58.100 0.187 0.000 1.193 300 Y CB -0.416 38.138 38.460 0.157 0.000 1.187 300 Y HN -0.017 nan 8.280 nan 0.000 0.524 301 N N 0.078 118.927 118.700 0.248 0.000 2.084 301 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 301 N C 1.439 177.014 175.510 0.109 0.000 1.030 301 N CA 1.647 54.792 53.050 0.158 0.000 0.849 301 N CB -0.082 38.488 38.487 0.138 0.000 1.012 301 N HN 0.286 nan 8.380 nan 0.000 0.423 302 C N -0.027 119.328 119.300 0.092 0.000 2.611 302 C HA 0.196 4.655 4.460 -0.000 0.000 0.283 302 C C 2.696 177.701 174.990 0.025 0.000 1.340 302 C CA -0.189 58.857 59.018 0.046 0.000 1.716 302 C CB -1.045 26.717 27.740 0.036 0.000 2.134 302 C HN 0.413 nan 8.230 nan 0.000 0.526 303 L N 1.137 122.378 121.223 0.028 0.000 2.022 303 L HA 0.103 4.442 4.340 -0.000 0.000 0.204 303 L C 2.847 179.780 176.870 0.106 0.000 1.076 303 L CA 1.782 56.644 54.840 0.036 0.000 0.749 303 L CB -1.503 40.589 42.059 0.055 0.000 0.903 303 L HN 0.471 nan 8.230 nan 0.000 0.439 304 G N -0.483 108.425 108.800 0.180 0.000 2.499 304 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.221 304 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.221 304 G C 0.702 175.685 174.900 0.137 0.000 1.109 304 G CA 0.986 46.200 45.100 0.191 0.000 0.749 304 G HN 0.340 nan 8.290 nan 0.000 0.568 305 D N -0.080 120.394 120.400 0.124 0.000 2.462 305 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 305 D C 0.134 176.472 176.300 0.064 0.000 1.173 305 D CA -0.413 53.639 54.000 0.086 0.000 0.831 305 D CB 0.231 41.083 40.800 0.087 0.000 1.001 305 D HN 0.219 nan 8.370 nan 0.000 0.499 306 D N 1.567 122.011 120.400 0.073 0.000 2.493 306 D HA -0.041 4.599 4.640 -0.000 0.000 0.240 306 D C -1.443 174.880 176.300 0.038 0.000 1.142 306 D CA -1.172 52.867 54.000 0.066 0.000 0.872 306 D CB 1.993 42.866 40.800 0.121 0.000 1.173 306 D HN -0.079 nan 8.370 nan 0.000 0.467 307 P HA -0.136 nan 4.420 nan 0.000 0.218 307 P C 0.747 177.993 177.300 -0.090 0.000 1.146 307 P CA 1.244 64.328 63.100 -0.025 0.000 0.813 307 P CB 0.331 32.020 31.700 -0.019 0.000 0.778 308 E N -2.280 117.829 120.200 -0.151 0.000 2.364 308 E HA 0.101 4.451 4.350 -0.000 0.000 0.203 308 E C 0.609 176.804 176.600 -0.674 0.000 0.888 308 E CA 0.142 56.272 56.400 -0.451 0.000 0.989 308 E CB 0.016 29.333 29.700 -0.638 0.000 0.985 308 E HN 0.088 nan 8.360 nan 0.000 0.499 309 F N 0.360 120.315 119.950 0.009 0.000 2.735 309 F HA 0.369 4.896 4.527 -0.000 0.000 0.304 309 F C 1.696 177.545 175.800 0.082 0.000 1.119 309 F CA -0.228 57.810 58.000 0.063 0.000 1.280 309 F CB 0.615 39.658 39.000 0.071 0.000 0.994 309 F HN -0.020 nan 8.300 nan 0.000 0.520 310 S N 0.786 116.563 115.700 0.128 0.000 2.353 310 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 310 S C 1.907 176.560 174.600 0.088 0.000 1.035 310 S CA 2.439 60.697 58.200 0.096 0.000 1.025 310 S CB -0.210 63.019 63.200 0.049 0.000 0.902 310 S HN 0.432 nan 8.310 nan 0.000 0.440 311 D N -0.881 119.567 120.400 0.079 0.000 2.092 311 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 311 D C 1.723 178.072 176.300 0.083 0.000 0.994 311 D CA 1.527 55.567 54.000 0.066 0.000 0.828 311 D CB -0.375 40.460 40.800 0.058 0.000 0.963 311 D HN 0.572 nan 8.370 nan 0.000 0.450 312 Y N 1.521 121.847 120.300 0.045 0.000 2.070 312 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 312 Y C 1.920 177.808 175.900 -0.020 0.000 1.148 312 Y CA 1.750 59.877 58.100 0.045 0.000 1.125 312 Y CB -0.518 38.037 38.460 0.157 0.000 0.975 312 Y HN -0.047 nan 8.280 nan 0.000 0.492 313 N N 0.465 119.121 118.700 -0.074 0.000 2.104 313 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 313 N C 1.923 177.269 175.510 -0.273 0.000 1.024 313 N CA 1.759 54.668 53.050 -0.235 0.000 0.853 313 N CB -0.436 38.048 38.487 -0.005 0.000 1.008 313 N HN 0.470 nan 8.380 nan 0.000 0.424 314 R N 0.081 120.508 120.500 -0.121 0.000 2.096 314 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 314 R C 2.041 178.249 176.300 -0.154 0.000 1.127 314 R CA 1.312 57.362 56.100 -0.084 0.000 0.968 314 R CB -0.526 29.773 30.300 -0.003 0.000 0.861 314 R HN 0.220 nan 8.270 nan 0.000 0.440 315 T N 0.844 115.281 114.554 -0.195 0.000 2.684 315 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 315 T C 1.994 176.491 174.700 -0.338 0.000 1.036 315 T CA 1.440 63.419 62.100 -0.201 0.000 1.148 315 T CB -0.136 68.621 68.868 -0.184 0.000 0.863 315 T HN 0.008 nan 8.240 nan 0.000 0.436 316 V N 1.376 120.935 119.914 -0.592 0.000 2.358 316 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 316 V C 2.429 177.889 176.094 -1.057 0.000 1.047 316 V CA 1.550 63.319 62.300 -0.884 0.000 1.035 316 V CB -0.579 30.550 31.823 -1.155 0.000 0.658 316 V HN 0.499 nan 8.190 nan 0.000 0.452 317 M N -0.985 118.123 119.600 -0.820 0.000 2.319 317 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 317 M C 2.406 178.577 176.300 -0.215 0.000 1.068 317 M CA 1.476 56.326 55.300 -0.749 0.000 1.118 317 M CB -0.366 31.810 32.600 -0.707 0.000 1.395 317 M HN 0.193 nan 8.290 nan 0.000 0.435 318 R N 0.227 120.674 120.500 -0.088 0.000 2.092 318 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 318 R C 2.116 178.518 176.300 0.169 0.000 1.119 318 R CA 1.068 57.272 56.100 0.172 0.000 0.970 318 R CB -0.447 29.990 30.300 0.228 0.000 0.864 318 R HN 0.425 nan 8.270 nan 0.000 0.440 319 N N 0.583 119.279 118.700 -0.007 0.000 2.084 319 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 319 N C 1.449 177.079 175.510 0.199 0.000 1.030 319 N CA 1.348 54.420 53.050 0.036 0.000 0.849 319 N CB -0.096 38.319 38.487 -0.121 0.000 1.012 319 N HN 0.225 nan 8.380 nan 0.000 0.423 320 W N 1.402 122.735 121.300 0.056 0.000 2.363 320 W HA 0.003 4.662 4.660 -0.000 0.000 0.296 320 W C 2.451 179.146 176.519 0.294 0.000 1.212 320 W CA 1.029 58.486 57.345 0.186 0.000 1.260 320 W CB -1.437 28.116 29.460 0.156 0.000 1.131 320 W HN 0.102 nan 8.180 nan 0.000 0.530 321 T N -0.243 114.570 114.554 0.431 0.000 2.708 321 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 321 T C 2.071 176.823 174.700 0.086 0.000 1.037 321 T CA 2.018 64.234 62.100 0.194 0.000 1.146 321 T CB -0.848 67.828 68.868 -0.321 0.000 0.865 321 T HN 0.258 nan 8.240 nan 0.000 0.435 322 G N 1.191 110.094 108.800 0.172 0.000 2.408 322 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.217 322 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.217 322 G C 1.483 176.464 174.900 0.134 0.000 1.150 322 G CA 0.891 46.159 45.100 0.279 0.000 0.776 322 G HN 0.466 nan 8.290 nan 0.000 0.542 323 K N -0.666 119.777 120.400 0.072 0.000 2.057 323 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 323 K C 2.010 178.374 176.600 -0.392 0.000 1.049 323 K CA 1.158 57.333 56.287 -0.185 0.000 0.931 323 K CB -0.243 32.111 32.500 -0.244 0.000 0.714 323 K HN 0.506 nan 8.250 nan 0.000 0.440 324 W N 0.325 121.679 121.300 0.090 0.000 2.996 324 W HA 0.094 4.754 4.660 -0.000 0.000 0.270 324 W C 1.584 178.117 176.519 0.024 0.000 1.280 324 W CA -0.594 56.774 57.345 0.038 0.000 1.549 324 W CB 0.066 29.544 29.460 0.030 0.000 1.079 324 W HN 0.102 nan 8.180 nan 0.000 0.629 325 L N 1.057 122.390 121.223 0.183 0.000 2.083 325 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 325 L C 2.190 179.100 176.870 0.067 0.000 1.083 325 L CA 2.060 56.952 54.840 0.085 0.000 0.752 325 L CB -0.770 41.356 42.059 0.112 0.000 0.899 325 L HN 0.060 nan 8.230 nan 0.000 0.433 326 E N -0.458 119.779 120.200 0.062 0.000 2.017 326 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 326 E C -0.479 176.139 176.600 0.030 0.000 0.997 326 E CA 1.556 57.976 56.400 0.032 0.000 0.804 326 E CB -0.795 28.904 29.700 -0.002 0.000 0.757 326 E HN 0.379 nan 8.360 nan 0.000 0.448 327 P HA -0.094 nan 4.420 nan 0.000 0.219 327 P C 0.980 178.338 177.300 0.096 0.000 1.146 327 P CA 1.442 64.573 63.100 0.053 0.000 0.808 327 P CB 0.031 31.785 31.700 0.090 0.000 0.779 328 T N -0.874 113.773 114.554 0.155 0.000 2.857 328 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 328 T C 1.742 176.491 174.700 0.082 0.000 1.048 328 T CA 0.833 63.051 62.100 0.198 0.000 1.139 328 T CB -0.706 68.272 68.868 0.184 0.000 0.874 328 T HN 0.074 nan 8.240 nan 0.000 0.455 329 I N 1.298 121.889 120.570 0.034 0.000 2.226 329 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 329 I C 2.858 178.990 176.117 0.026 0.000 1.100 329 I CA 0.984 62.289 61.300 0.008 0.000 1.374 329 I CB -0.379 37.622 38.000 0.002 0.000 1.057 329 I HN 0.193 nan 8.210 nan 0.000 0.413 330 A N 0.647 123.483 122.820 0.027 0.000 1.933 330 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 330 A C 2.515 180.116 177.584 0.028 0.000 1.175 330 A CA 1.777 53.826 52.037 0.020 0.000 0.628 330 A CB -0.715 18.289 19.000 0.005 0.000 0.814 330 A HN 0.438 nan 8.150 nan 0.000 0.444 331 A N -0.445 122.380 122.820 0.009 0.000 1.930 331 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 331 A C 2.161 179.826 177.584 0.135 0.000 1.175 331 A CA 1.397 53.388 52.037 -0.076 0.000 0.627 331 A CB -0.486 18.298 19.000 -0.360 0.000 0.815 331 A HN 0.467 nan 8.150 nan 0.000 0.443 332 L N -1.286 120.062 121.223 0.209 0.000 2.072 332 L HA -0.117 4.222 4.340 -0.000 0.000 0.205 332 L C 2.792 179.775 176.870 0.189 0.000 1.079 332 L CA 1.344 56.346 54.840 0.271 0.000 0.752 332 L CB -0.439 41.654 42.059 0.056 0.000 0.906 332 L HN 0.447 nan 8.230 nan 0.000 0.436 333 R N 0.436 120.995 120.500 0.099 0.000 2.094 333 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 333 R C 1.806 178.163 176.300 0.096 0.000 1.137 333 R CA 2.305 58.447 56.100 0.069 0.000 0.943 333 R CB -0.233 30.088 30.300 0.036 0.000 0.850 333 R HN 0.315 nan 8.270 nan 0.000 0.433 334 D N -0.216 120.248 120.400 0.106 0.000 2.144 334 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 334 D C 1.526 177.886 176.300 0.100 0.000 0.984 334 D CA 0.928 54.979 54.000 0.084 0.000 0.834 334 D CB -0.374 40.470 40.800 0.075 0.000 0.955 334 D HN 0.196 nan 8.370 nan 0.000 0.465 335 F N 1.056 121.042 119.950 0.060 0.000 2.202 335 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 335 F C 2.048 177.843 175.800 -0.008 0.000 1.082 335 F CA 0.945 58.949 58.000 0.007 0.000 1.313 335 F CB -0.114 39.000 39.000 0.191 0.000 1.024 335 F HN -0.150 nan 8.300 nan 0.000 0.495 336 M N 0.076 119.761 119.600 0.141 0.000 2.260 336 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 336 M C 2.514 178.882 176.300 0.114 0.000 1.066 336 M CA 1.304 56.747 55.300 0.237 0.000 1.082 336 M CB -2.358 30.347 32.600 0.175 0.000 1.388 336 M HN 0.269 nan 8.290 nan 0.000 0.419 337 G N -0.104 108.663 108.800 -0.055 0.000 2.448 337 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 337 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 337 G C 1.527 176.309 174.900 -0.198 0.000 1.127 337 G CA 0.408 45.457 45.100 -0.084 0.000 0.766 337 G HN 0.429 nan 8.290 nan 0.000 0.552 338 L N -0.321 120.603 121.223 -0.498 0.000 2.275 338 L HA 0.206 4.546 4.340 -0.000 0.000 0.215 338 L C 2.278 178.939 176.870 -0.348 0.000 1.119 338 L CA 1.138 55.569 54.840 -0.681 0.000 0.790 338 L CB -0.468 40.790 42.059 -1.336 0.000 0.919 338 L HN 0.241 nan 8.230 nan 0.000 0.443 339 F N -0.583 119.324 119.950 -0.073 0.000 2.234 339 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 339 F C 2.429 178.268 175.800 0.064 0.000 1.087 339 F CA 0.946 58.995 58.000 0.082 0.000 1.340 339 F CB -0.674 38.379 39.000 0.089 0.000 1.031 339 F HN 0.180 nan 8.300 nan 0.000 0.500 340 A N -0.295 122.635 122.820 0.182 0.000 2.066 340 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 340 A C 2.112 179.769 177.584 0.121 0.000 1.157 340 A CA 0.995 53.108 52.037 0.128 0.000 0.670 340 A CB -0.321 18.725 19.000 0.077 0.000 0.804 340 A HN 0.116 nan 8.150 nan 0.000 0.453 341 K N -0.305 120.162 120.400 0.112 0.000 2.432 341 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 341 K C 0.268 177.091 176.600 0.373 0.000 1.038 341 K CA 0.084 56.466 56.287 0.158 0.000 0.986 341 K CB -0.279 32.218 32.500 -0.005 0.000 0.782 341 K HN 0.448 nan 8.250 nan 0.000 0.485 342 L N 2.578 124.004 121.223 0.337 0.000 2.417 342 L HA 0.129 4.469 4.340 -0.000 0.000 0.268 342 L C -2.039 174.960 176.870 0.216 0.000 1.158 342 L CA -1.964 53.030 54.840 0.257 0.000 0.819 342 L CB 0.005 42.142 42.059 0.130 0.000 1.112 342 L HN -0.165 nan 8.230 nan 0.000 0.458 343 P HA -0.007 nan 4.420 nan 0.000 0.264 343 P C -0.554 176.821 177.300 0.124 0.000 1.183 343 P CA -0.139 63.071 63.100 0.184 0.000 0.763 343 P CB 0.510 32.342 31.700 0.221 0.000 0.807 344 A N 3.294 126.170 122.820 0.094 0.000 2.586 344 A HA 0.359 4.679 4.320 -0.000 0.000 0.231 344 A C 1.675 179.278 177.584 0.032 0.000 1.055 344 A CA 0.813 52.887 52.037 0.061 0.000 0.756 344 A CB -1.233 17.795 19.000 0.048 0.000 0.988 344 A HN 0.923 nan 8.150 nan 0.000 0.509 345 G N 1.164 109.973 108.800 0.014 0.000 2.212 345 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.266 345 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.266 345 G C 1.028 175.898 174.900 -0.049 0.000 0.978 345 G CA 1.271 46.359 45.100 -0.020 0.000 0.632 345 G HN 1.163 nan 8.290 nan 0.000 0.537 346 T N -0.707 113.832 114.554 -0.025 0.000 2.746 346 T HA 0.224 4.574 4.350 -0.000 0.000 0.267 346 T C 1.118 175.769 174.700 -0.082 0.000 1.039 346 T CA 2.396 64.456 62.100 -0.068 0.000 1.142 346 T CB -0.039 68.861 68.868 0.053 0.000 0.866 346 T HN 1.073 nan 8.240 nan 0.000 0.444 347 T N 0.724 115.260 114.554 -0.030 0.000 2.830 347 T HA 0.450 4.799 4.350 -0.000 0.000 0.322 347 T C -2.303 172.370 174.700 -0.045 0.000 1.501 347 T CA -0.949 61.121 62.100 -0.049 0.000 1.036 347 T CB 1.751 70.597 68.868 -0.038 0.000 1.379 347 T HN 0.322 nan 8.240 nan 0.000 0.493 348 D N 0.832 121.191 120.400 -0.069 0.000 2.449 348 D HA 0.436 5.075 4.640 -0.000 0.000 0.250 348 D C 1.102 177.340 176.300 -0.104 0.000 1.050 348 D CA -0.896 53.063 54.000 -0.067 0.000 1.024 348 D CB 1.061 41.834 40.800 -0.046 0.000 1.218 348 D HN 0.527 nan 8.370 nan 0.000 0.566 349 K N -0.463 119.886 120.400 -0.086 0.000 2.211 349 K HA -0.260 4.059 4.320 -0.000 0.000 0.204 349 K C 1.633 178.191 176.600 -0.069 0.000 1.047 349 K CA 1.549 57.778 56.287 -0.096 0.000 0.935 349 K CB 0.033 32.499 32.500 -0.057 0.000 0.728 349 K HN 0.603 nan 8.250 nan 0.000 0.452 350 E N 0.578 120.754 120.200 -0.041 0.000 2.072 350 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 350 E C 1.561 178.156 176.600 -0.008 0.000 0.982 350 E CA 1.092 57.486 56.400 -0.010 0.000 0.803 350 E CB 0.105 29.802 29.700 -0.005 0.000 0.755 350 E HN 0.371 nan 8.360 nan 0.000 0.453 351 E N 0.515 120.692 120.200 -0.038 0.000 2.051 351 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 351 E C 2.286 178.870 176.600 -0.027 0.000 0.991 351 E CA 1.442 57.821 56.400 -0.035 0.000 0.799 351 E CB -0.149 29.513 29.700 -0.063 0.000 0.748 351 E HN 0.460 nan 8.360 nan 0.000 0.449 352 I N 1.029 121.537 120.570 -0.103 0.000 2.226 352 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 352 I C 2.467 178.593 176.117 0.015 0.000 1.100 352 I CA 1.158 62.391 61.300 -0.111 0.000 1.374 352 I CB -0.721 37.021 38.000 -0.431 0.000 1.057 352 I HN 0.049 nan 8.210 nan 0.000 0.413 353 T N 1.104 115.650 114.554 -0.013 0.000 2.708 353 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 353 T C 2.170 176.945 174.700 0.125 0.000 1.037 353 T CA 1.551 63.655 62.100 0.006 0.000 1.146 353 T CB -0.382 68.517 68.868 0.051 0.000 0.865 353 T HN 0.487 nan 8.240 nan 0.000 0.435 354 A N 2.040 124.962 122.820 0.170 0.000 1.883 354 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 354 A C 2.614 180.328 177.584 0.217 0.000 1.186 354 A CA 2.494 54.662 52.037 0.218 0.000 0.624 354 A CB -1.068 18.004 19.000 0.121 0.000 0.822 354 A HN 0.627 nan 8.150 nan 0.000 0.444 355 S N -0.265 115.543 115.700 0.179 0.000 2.402 355 S HA -0.069 4.400 4.470 -0.000 0.000 0.229 355 S C 1.904 176.715 174.600 0.352 0.000 1.021 355 S CA 1.390 59.715 58.200 0.209 0.000 0.974 355 S CB -0.664 62.624 63.200 0.146 0.000 0.800 355 S HN 0.435 nan 8.310 nan 0.000 0.484 356 L N -0.566 120.862 121.223 0.342 0.000 2.056 356 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 356 L C 2.561 179.497 176.870 0.109 0.000 1.078 356 L CA 1.546 56.495 54.840 0.181 0.000 0.749 356 L CB -0.542 41.438 42.059 -0.133 0.000 0.901 356 L HN 0.316 nan 8.230 nan 0.000 0.433 357 Y N -0.349 120.038 120.300 0.145 0.000 2.274 357 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 357 Y C 2.785 178.772 175.900 0.145 0.000 1.145 357 Y CA 0.781 58.958 58.100 0.127 0.000 1.203 357 Y CB -0.008 38.509 38.460 0.096 0.000 0.984 357 Y HN 0.064 nan 8.280 nan 0.000 0.533 358 R N -0.728 119.951 120.500 0.298 0.000 2.066 358 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 358 R C 2.145 178.585 176.300 0.234 0.000 1.131 358 R CA 1.509 57.744 56.100 0.224 0.000 0.955 358 R CB -0.651 29.747 30.300 0.163 0.000 0.851 358 R HN 0.181 nan 8.270 nan 0.000 0.432 359 V N 0.588 120.650 119.914 0.246 0.000 2.343 359 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 359 V C 2.347 178.613 176.094 0.285 0.000 1.051 359 V CA 1.556 64.001 62.300 0.242 0.000 1.036 359 V CB -0.262 31.718 31.823 0.263 0.000 0.654 359 V HN 0.123 nan 8.190 nan 0.000 0.451 360 V N 0.079 120.158 119.914 0.276 0.000 2.358 360 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 360 V C 2.233 178.592 176.094 0.441 0.000 1.047 360 V CA 2.048 64.560 62.300 0.353 0.000 1.035 360 V CB -0.665 31.324 31.823 0.276 0.000 0.658 360 V HN 0.545 nan 8.190 nan 0.000 0.452 361 D N -0.019 120.592 120.400 0.351 0.000 2.144 361 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 361 D C 1.892 178.352 176.300 0.266 0.000 0.978 361 D CA 1.166 55.334 54.000 0.281 0.000 0.833 361 D CB -0.282 40.647 40.800 0.216 0.000 0.961 361 D HN 0.404 nan 8.370 nan 0.000 0.470 362 D N -0.402 120.175 120.400 0.294 0.000 2.144 362 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 362 D C 1.838 178.383 176.300 0.408 0.000 0.978 362 D CA 0.461 54.638 54.000 0.294 0.000 0.833 362 D CB -0.376 40.601 40.800 0.296 0.000 0.961 362 D HN 0.311 nan 8.370 nan 0.000 0.470 363 W N 1.729 123.216 121.300 0.311 0.000 2.355 363 W HA -0.087 4.573 4.660 -0.000 0.000 0.309 363 W C 2.059 178.809 176.519 0.384 0.000 1.206 363 W CA 1.085 58.682 57.345 0.420 0.000 1.284 363 W CB -0.528 29.073 29.460 0.235 0.000 1.145 363 W HN -0.139 nan 8.180 nan 0.000 0.502 364 I N 0.427 121.086 120.570 0.147 0.000 2.226 364 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 364 I C 2.461 178.539 176.117 -0.066 0.000 1.100 364 I CA 1.594 62.835 61.300 -0.097 0.000 1.374 364 I CB -0.681 37.383 38.000 0.106 0.000 1.057 364 I HN -0.023 nan 8.210 nan 0.000 0.413 365 E N 1.452 121.679 120.200 0.045 0.000 2.005 365 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 365 E C 1.630 178.187 176.600 -0.072 0.000 1.010 365 E CA 1.798 58.208 56.400 0.016 0.000 0.825 365 E CB -0.279 29.469 29.700 0.079 0.000 0.769 365 E HN 0.381 nan 8.360 nan 0.000 0.456 366 D N -1.754 118.589 120.400 -0.095 0.000 2.347 366 D HA -0.025 4.615 4.640 -0.000 0.000 0.213 366 D C 0.964 176.889 176.300 -0.625 0.000 0.985 366 D CA 0.595 54.375 54.000 -0.366 0.000 0.879 366 D CB 0.186 40.672 40.800 -0.524 0.000 0.919 366 D HN 0.309 nan 8.370 nan 0.000 0.526 367 Y N 0.060 120.249 120.300 -0.184 0.000 3.208 367 Y HA 0.352 4.902 4.550 -0.000 0.000 0.205 367 Y C 2.312 177.940 175.900 -0.453 0.000 0.923 367 Y CA -0.035 57.915 58.100 -0.251 0.000 1.596 367 Y CB -0.809 37.559 38.460 -0.153 0.000 1.478 367 Y HN -0.140 nan 8.280 nan 0.000 0.409 368 A N 1.049 123.548 122.820 -0.534 0.000 1.884 368 A HA -0.297 4.022 4.320 -0.000 0.000 0.219 368 A C 2.308 179.793 177.584 -0.165 0.000 1.197 368 A CA 3.250 55.024 52.037 -0.439 0.000 0.637 368 A CB -1.419 17.138 19.000 -0.739 0.000 0.827 368 A HN 0.561 nan 8.150 nan 0.000 0.450 369 S N -0.693 114.891 115.700 -0.193 0.000 2.419 369 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 369 S C 1.849 176.353 174.600 -0.161 0.000 1.016 369 S CA 1.113 59.237 58.200 -0.127 0.000 0.974 369 S CB -0.416 62.720 63.200 -0.107 0.000 0.786 369 S HN 0.537 nan 8.310 nan 0.000 0.492 370 R N 1.824 122.134 120.500 -0.316 0.000 2.148 370 R HA 0.134 4.473 4.340 -0.000 0.000 0.227 370 R C 2.056 178.225 176.300 -0.219 0.000 1.103 370 R CA 1.328 57.178 56.100 -0.418 0.000 0.983 370 R CB -0.924 28.683 30.300 -1.156 0.000 0.874 370 R HN 0.835 nan 8.270 nan 0.000 0.451 371 I N -2.186 118.318 120.570 -0.110 0.000 3.974 371 I HA 0.232 4.402 4.170 -0.000 0.000 0.334 371 I C -0.948 175.208 176.117 0.065 0.000 1.437 371 I CA -0.213 61.110 61.300 0.039 0.000 1.113 371 I CB 0.271 38.358 38.000 0.146 0.000 1.063 371 I HN -0.191 nan 8.210 nan 0.000 0.400 372 D N 1.696 122.115 120.400 0.032 0.000 2.800 372 D HA -0.266 4.373 4.640 -0.000 0.000 0.232 372 D C -0.263 176.085 176.300 0.081 0.000 1.137 372 D CA 0.800 54.821 54.000 0.035 0.000 0.718 372 D CB -1.550 39.260 40.800 0.017 0.000 1.084 372 D HN 0.513 nan 8.370 nan 0.000 0.432 373 F N 1.694 121.631 119.950 -0.021 0.000 2.471 373 F HA 0.173 4.700 4.527 -0.000 0.000 0.365 373 F C 0.725 176.533 175.800 0.014 0.000 1.095 373 F CA -0.443 57.569 58.000 0.019 0.000 1.174 373 F CB 0.579 39.607 39.000 0.047 0.000 1.105 373 F HN -0.339 nan 8.300 nan 0.000 0.535 374 K N 6.499 126.612 120.400 -0.478 0.000 2.278 374 K HA 0.367 4.687 4.320 -0.000 0.000 0.289 374 K C -0.385 175.989 176.600 -0.376 0.000 1.080 374 K CA -0.043 56.053 56.287 -0.318 0.000 0.934 374 K CB 0.380 32.737 32.500 -0.238 0.000 1.093 374 K HN 0.622 nan 8.250 nan 0.000 0.459 375 A N 3.005 125.795 122.820 -0.050 0.000 2.304 375 A HA 0.224 4.544 4.320 -0.000 0.000 0.323 375 A C -0.504 177.183 177.584 0.172 0.000 1.195 375 A CA -0.719 51.431 52.037 0.189 0.000 0.826 375 A CB 0.646 19.958 19.000 0.519 0.000 1.184 375 A HN 0.553 nan 8.150 nan 0.000 0.496 376 D N 2.504 123.008 120.400 0.172 0.000 2.359 376 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 376 D C 1.409 177.836 176.300 0.211 0.000 1.118 376 D CA -0.454 53.636 54.000 0.150 0.000 0.844 376 D CB 0.853 41.716 40.800 0.105 0.000 1.059 376 D HN 0.658 nan 8.370 nan 0.000 0.493 377 R N 3.135 123.779 120.500 0.239 0.000 2.092 377 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 377 R C 0.572 177.077 176.300 0.343 0.000 1.119 377 R CA 0.980 57.272 56.100 0.319 0.000 0.970 377 R CB -0.223 30.298 30.300 0.369 0.000 0.864 377 R HN 0.322 nan 8.270 nan 0.000 0.440 378 D N 1.329 121.913 120.400 0.306 0.000 2.117 378 D HA -0.169 4.470 4.640 -0.000 0.000 0.198 378 D C 2.002 178.391 176.300 0.148 0.000 0.982 378 D CA 1.112 55.282 54.000 0.284 0.000 0.828 378 D CB -0.283 40.639 40.800 0.203 0.000 0.967 378 D HN 0.445 nan 8.370 nan 0.000 0.464 379 Q N 0.321 120.196 119.800 0.124 0.000 2.084 379 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 379 Q C 2.571 178.610 176.000 0.065 0.000 0.978 379 Q CA 0.730 56.584 55.803 0.085 0.000 0.844 379 Q CB 0.013 28.803 28.738 0.086 0.000 0.898 379 Q HN 0.344 nan 8.270 nan 0.000 0.426 380 I N -0.269 120.351 120.570 0.083 0.000 2.142 380 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 380 I C 2.224 178.319 176.117 -0.036 0.000 1.078 380 I CA 0.874 62.200 61.300 0.044 0.000 1.343 380 I CB -0.305 37.744 38.000 0.083 0.000 1.046 380 I HN 0.036 nan 8.210 nan 0.000 0.405 381 V N 0.996 120.852 119.914 -0.096 0.000 2.295 381 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 381 V C 2.452 178.458 176.094 -0.147 0.000 1.049 381 V CA 1.826 63.981 62.300 -0.241 0.000 1.024 381 V CB -0.684 30.758 31.823 -0.635 0.000 0.648 381 V HN 0.379 nan 8.190 nan 0.000 0.447 382 K N 0.050 120.410 120.400 -0.066 0.000 2.097 382 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 382 K C 2.284 178.870 176.600 -0.022 0.000 1.049 382 K CA 1.426 57.697 56.287 -0.027 0.000 0.933 382 K CB -0.389 32.120 32.500 0.015 0.000 0.717 382 K HN 0.490 nan 8.250 nan 0.000 0.442 383 A N 1.099 123.909 122.820 -0.016 0.000 1.902 383 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 383 A C 2.384 179.955 177.584 -0.021 0.000 1.181 383 A CA 1.361 53.393 52.037 -0.008 0.000 0.623 383 A CB -0.526 18.477 19.000 0.004 0.000 0.818 383 A HN 0.061 nan 8.150 nan 0.000 0.443 384 V N 0.162 120.048 119.914 -0.047 0.000 2.283 384 V HA -0.216 3.903 4.120 -0.000 0.000 0.243 384 V C 2.479 178.545 176.094 -0.047 0.000 1.039 384 V CA 1.732 63.998 62.300 -0.057 0.000 1.016 384 V CB -0.835 30.916 31.823 -0.119 0.000 0.650 384 V HN 0.573 nan 8.190 nan 0.000 0.449 385 L N 0.537 121.719 121.223 -0.067 0.000 2.270 385 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 385 L C 2.606 179.463 176.870 -0.020 0.000 1.107 385 L CA 1.354 56.163 54.840 -0.052 0.000 0.772 385 L CB -0.824 41.199 42.059 -0.060 0.000 0.902 385 L HN 0.405 nan 8.230 nan 0.000 0.439 386 A N 0.270 123.082 122.820 -0.013 0.000 2.125 386 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 386 A C 2.330 179.918 177.584 0.008 0.000 1.156 386 A CA 1.524 53.560 52.037 -0.001 0.000 0.671 386 A CB -0.853 18.148 19.000 0.001 0.000 0.794 386 A HN 0.466 nan 8.150 nan 0.000 0.459 387 G N -0.799 108.009 108.800 0.013 0.000 2.572 387 G HA2 0.168 4.128 3.960 -0.000 0.000 0.216 387 G HA3 0.168 4.128 3.960 -0.000 0.000 0.216 387 G C 0.625 175.548 174.900 0.038 0.000 1.133 387 G CA -0.197 44.920 45.100 0.029 0.000 0.791 387 G HN 0.426 nan 8.290 nan 0.000 0.538 388 L N 1.542 122.785 121.223 0.035 0.000 2.562 388 L HA 0.132 4.472 4.340 -0.000 0.000 0.271 388 L C 0.612 177.502 176.870 0.034 0.000 1.167 388 L CA 0.021 54.887 54.840 0.044 0.000 0.917 388 L CB 0.550 42.615 42.059 0.010 0.000 1.187 388 L HN 0.146 nan 8.230 nan 0.000 0.482 389 K N 0.000 120.427 120.400 0.044 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.307 56.287 0.033 0.000 0.838 389 K CB 0.000 32.519 32.500 0.031 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543