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 1wcg_1_A DATA FIRST_RESID 3 DATA SEQUENCE YKFPKDFMFG TSTASYQIEG GWNEDGKGEN IWDRLVHTSP EVIKDGTNGD DATA SEQUENCE IACDSYHKYK EDVAIIKDLN LKFYRFSISW ARIAPSGVMN SLEPKGIAYY DATA SEQUENCE NNLINELIKN DIIPLVTMYH WDLPQYLQDL GGWVNPIMSD YFKEYARVLF DATA SEQUENCE TYFGDRVKWW ITFNEPIAVC KGYSIKAYAP NLNLKTTGHY LAGHTQLIAH DATA SEQUENCE GKAYRLYEEM FKPTQNGKIS ISISGVFFMP KNAESDDDIE TAERANQFER DATA SEQUENCE GWFGHPVYKG DYPPIMKKWV DQKSKEEGLP WSKLPKFTKD EIKLLKGTAD DATA SEQUENCE FYALNHYSSR LVTFGSDPNP NFNPDASYVT SVDEAWLKPN ETPYIIPVPE DATA SEQUENCE GLRKLLIWLK NEYGNPQLLI TENGYGDDGQ LDDFEKISYL KNYLNATLQA DATA SEQUENCE MYEDKCNVIG YTVWSLLDNF EWFYGYSIHF GLVKIDFNDP QRTRTKRESY DATA SEQUENCE TYFKNVVSTG KP 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.761 175.900 -0.232 0.000 1.272 3 Y CA 0.000 57.966 58.100 -0.223 0.000 1.940 3 Y CB 0.000 38.344 38.460 -0.193 0.000 1.050 4 K N 0.583 120.922 120.400 -0.103 0.000 2.482 4 K HA 0.722 5.040 4.320 -0.002 0.000 0.257 4 K C -1.782 174.712 176.600 -0.176 0.000 0.969 4 K CA -0.903 55.308 56.287 -0.127 0.000 0.842 4 K CB 1.994 34.476 32.500 -0.029 0.000 1.359 4 K HN 0.329 nan 8.250 nan 0.000 0.441 5 F N 2.389 122.331 119.950 -0.014 0.000 2.471 5 F HA 0.217 4.742 4.527 -0.003 0.000 0.353 5 F C -1.512 174.297 175.800 0.016 0.000 1.113 5 F CA -1.361 56.563 58.000 -0.126 0.000 1.262 5 F CB 0.239 39.051 39.000 -0.313 0.000 1.146 5 F HN 0.462 nan 8.300 nan 0.000 0.578 6 P HA 0.033 nan 4.420 nan 0.000 0.274 6 P C 0.450 177.893 177.300 0.237 0.000 1.246 6 P CA -0.466 62.767 63.100 0.221 0.000 0.795 6 P CB 0.864 32.712 31.700 0.246 0.000 1.006 7 K N 0.868 121.369 120.400 0.169 0.000 2.103 7 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 7 K C 0.983 177.677 176.600 0.157 0.000 1.048 7 K CA 2.108 58.484 56.287 0.147 0.000 0.930 7 K CB -0.320 32.240 32.500 0.100 0.000 0.716 7 K HN 0.514 nan 8.250 nan 0.000 0.444 8 D N -0.609 119.886 120.400 0.159 0.000 2.328 8 D HA -0.096 4.543 4.640 -0.002 0.000 0.226 8 D C 0.300 176.678 176.300 0.130 0.000 1.066 8 D CA -0.302 53.774 54.000 0.126 0.000 0.861 8 D CB -0.595 40.265 40.800 0.101 0.000 0.912 8 D HN 0.019 nan 8.370 nan 0.000 0.521 9 F N 1.445 121.403 119.950 0.014 0.000 2.529 9 F HA 0.224 4.750 4.527 -0.003 0.000 0.365 9 F C 0.508 176.199 175.800 -0.183 0.000 1.102 9 F CA -0.309 57.634 58.000 -0.096 0.000 1.271 9 F CB 0.600 39.526 39.000 -0.124 0.000 1.120 9 F HN -0.224 nan 8.300 nan 0.000 0.579 10 M N 7.098 126.281 119.600 -0.695 0.000 2.063 10 M HA 0.260 4.739 4.480 -0.002 0.000 0.348 10 M C -1.282 174.826 176.300 -0.320 0.000 1.180 10 M CA -0.176 54.919 55.300 -0.342 0.000 1.059 10 M CB 0.493 32.904 32.600 -0.315 0.000 1.544 10 M HN 0.323 nan 8.290 nan 0.000 0.447 11 F N 1.294 121.252 119.950 0.013 0.000 2.421 11 F HA 0.785 5.312 4.527 -0.000 0.000 0.337 11 F C 0.824 176.378 175.800 -0.409 0.000 1.105 11 F CA -0.288 57.697 58.000 -0.024 0.000 1.049 11 F CB 1.729 40.678 39.000 -0.084 0.000 1.139 11 F HN 0.593 nan 8.300 nan 0.000 0.479 12 G N 0.483 109.037 108.800 -0.410 0.000 2.827 12 G HA2 0.593 4.551 3.960 -0.002 0.000 0.296 12 G HA3 0.593 4.551 3.960 -0.002 0.000 0.296 12 G C -1.576 173.163 174.900 -0.268 0.000 1.362 12 G CA -0.687 43.789 45.100 -1.040 0.000 0.809 12 G HN 0.624 nan 8.290 nan 0.000 0.522 13 T N -1.479 112.953 114.554 -0.204 0.000 2.864 13 T HA 0.690 5.039 4.350 -0.002 0.000 0.299 13 T C -1.160 173.617 174.700 0.129 0.000 1.166 13 T CA -0.261 61.837 62.100 -0.003 0.000 1.007 13 T CB 1.769 70.647 68.868 0.018 0.000 1.219 13 T HN 0.948 nan 8.240 nan 0.000 0.506 14 S N 0.792 116.543 115.700 0.085 0.000 2.548 14 S HA 0.864 5.332 4.470 -0.002 0.000 0.286 14 S C -0.436 174.055 174.600 -0.182 0.000 1.098 14 S CA -0.244 58.020 58.200 0.106 0.000 0.930 14 S CB 1.455 64.856 63.200 0.336 0.000 1.070 14 S HN 1.107 nan 8.310 nan 0.000 0.480 15 T N 0.387 114.882 114.554 -0.097 0.000 2.693 15 T HA 0.939 5.288 4.350 -0.002 0.000 0.278 15 T C -0.603 174.111 174.700 0.023 0.000 0.994 15 T CA -0.619 61.338 62.100 -0.239 0.000 1.033 15 T CB 1.175 70.024 68.868 -0.031 0.000 1.342 15 T HN 1.169 nan 8.240 nan 0.000 0.538 16 A N 0.229 123.031 122.820 -0.030 0.000 2.572 16 A HA 0.711 5.030 4.320 -0.002 0.000 0.295 16 A C 1.094 178.657 177.584 -0.036 0.000 1.072 16 A CA -0.119 51.790 52.037 -0.214 0.000 0.691 16 A CB 1.252 19.723 19.000 -0.882 0.000 1.291 16 A HN 1.360 nan 8.150 nan 0.000 0.404 17 S N 0.800 116.546 115.700 0.076 0.000 2.351 17 S HA -0.274 4.194 4.470 -0.002 0.000 0.220 17 S C 1.705 176.391 174.600 0.143 0.000 1.035 17 S CA 2.147 60.470 58.200 0.205 0.000 1.031 17 S CB -0.893 62.499 63.200 0.319 0.000 0.928 17 S HN 1.045 nan 8.310 nan 0.000 0.433 18 Y N 2.614 122.947 120.300 0.054 0.000 2.274 18 Y HA -0.035 4.514 4.550 -0.002 0.000 0.290 18 Y C 2.614 178.425 175.900 -0.149 0.000 1.145 18 Y CA 1.619 59.718 58.100 -0.003 0.000 1.203 18 Y CB -0.455 38.037 38.460 0.054 0.000 0.984 18 Y HN 0.375 nan 8.280 nan 0.000 0.533 19 Q N -0.501 119.164 119.800 -0.225 0.000 2.230 19 Q HA -0.041 4.297 4.340 -0.002 0.000 0.202 19 Q C 1.872 177.805 176.000 -0.112 0.000 0.963 19 Q CA 1.741 57.372 55.803 -0.286 0.000 0.866 19 Q CB 0.077 28.616 28.738 -0.331 0.000 0.931 19 Q HN 0.773 nan 8.270 nan 0.000 0.452 20 I N -4.465 116.072 120.570 -0.055 0.000 4.471 20 I HA 0.164 4.333 4.170 -0.002 0.000 0.326 20 I C 1.494 177.642 176.117 0.051 0.000 1.300 20 I CA 0.007 61.331 61.300 0.040 0.000 1.237 20 I CB 0.262 38.304 38.000 0.069 0.000 1.195 20 I HN -0.138 nan 8.210 nan 0.000 0.427 21 E N 2.371 122.585 120.200 0.024 0.000 2.072 21 E HA 0.158 4.507 4.350 -0.002 0.000 0.190 21 E C 1.577 178.194 176.600 0.027 0.000 0.982 21 E CA 0.969 57.404 56.400 0.058 0.000 0.803 21 E CB -0.186 29.551 29.700 0.062 0.000 0.755 21 E HN 0.651 nan 8.360 nan 0.000 0.453 22 G N 0.170 108.948 108.800 -0.036 0.000 2.564 22 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.273 22 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.273 22 G C 0.727 175.616 174.900 -0.019 0.000 1.242 22 G CA -0.020 45.090 45.100 0.017 0.000 0.951 22 G HN 0.867 nan 8.290 nan 0.000 0.564 23 G N -0.709 108.100 108.800 0.015 0.000 2.341 23 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.292 23 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.292 23 G C 1.124 175.862 174.900 -0.269 0.000 1.021 23 G CA 1.402 46.374 45.100 -0.213 0.000 0.905 23 G HN 2.143 nan 8.290 nan 0.000 0.508 24 W N 0.581 121.812 121.300 -0.115 0.000 2.465 24 W HA -0.010 4.648 4.660 -0.003 0.000 0.268 24 W C 0.774 177.286 176.519 -0.011 0.000 1.242 24 W CA 1.097 58.424 57.345 -0.030 0.000 1.248 24 W CB -0.450 29.065 29.460 0.091 0.000 1.118 24 W HN 0.611 nan 8.180 nan 0.000 0.587 25 N N 0.210 118.251 118.700 -1.098 0.000 2.365 25 N HA 0.101 4.840 4.740 -0.002 0.000 0.257 25 N C -0.844 174.333 175.510 -0.554 0.000 1.287 25 N CA -0.242 52.181 53.050 -1.044 0.000 0.882 25 N CB -0.467 36.964 38.487 -1.760 0.000 1.250 25 N HN 0.263 nan 8.380 nan 0.000 0.507 26 E N 0.436 120.382 120.200 -0.424 0.000 2.242 26 E HA 0.254 4.603 4.350 -0.002 0.000 0.275 26 E C -0.640 175.837 176.600 -0.204 0.000 1.002 26 E CA -0.385 55.857 56.400 -0.263 0.000 0.841 26 E CB 0.560 30.130 29.700 -0.218 0.000 1.109 26 E HN 0.047 nan 8.360 nan 0.000 0.394 27 D N 2.473 122.825 120.400 -0.081 0.000 2.772 27 D HA -0.200 4.438 4.640 -0.002 0.000 0.233 27 D C 0.564 176.846 176.300 -0.031 0.000 1.143 27 D CA 1.496 55.487 54.000 -0.015 0.000 0.700 27 D CB -1.455 39.388 40.800 0.070 0.000 1.076 27 D HN 0.872 nan 8.370 nan 0.000 0.430 28 G N -0.150 108.613 108.800 -0.062 0.000 2.159 28 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.256 28 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.256 28 G C 0.358 175.232 174.900 -0.043 0.000 0.977 28 G CA 0.639 45.712 45.100 -0.044 0.000 0.652 28 G HN 0.642 nan 8.290 nan 0.000 0.531 29 K N 1.064 121.417 120.400 -0.078 0.000 2.451 29 K HA 0.424 4.743 4.320 -0.002 0.000 0.280 29 K C 1.226 177.815 176.600 -0.017 0.000 1.020 29 K CA 0.318 56.581 56.287 -0.041 0.000 1.008 29 K CB -0.019 32.425 32.500 -0.093 0.000 0.917 29 K HN 0.352 nan 8.250 nan 0.000 0.478 30 G N 2.921 111.744 108.800 0.037 0.000 2.572 30 G HA2 0.017 3.976 3.960 -0.002 0.000 0.261 30 G HA3 0.017 3.976 3.960 -0.002 0.000 0.261 30 G C -0.784 174.187 174.900 0.119 0.000 1.197 30 G CA -0.524 44.606 45.100 0.052 0.000 0.870 30 G HN 0.812 nan 8.290 nan 0.000 0.548 31 E N -0.046 120.242 120.200 0.147 0.000 2.384 31 E HA 0.072 4.421 4.350 -0.002 0.000 0.266 31 E C 0.241 176.939 176.600 0.162 0.000 1.012 31 E CA -0.275 56.264 56.400 0.232 0.000 0.901 31 E CB 0.346 30.180 29.700 0.223 0.000 0.967 31 E HN 0.591 nan 8.360 nan 0.000 0.435 32 N N 2.868 121.684 118.700 0.194 0.000 2.592 32 N HA 0.149 4.887 4.740 -0.002 0.000 0.292 32 N C 0.962 176.514 175.510 0.071 0.000 1.260 32 N CA -0.531 52.602 53.050 0.139 0.000 0.910 32 N CB 0.310 38.930 38.487 0.222 0.000 1.257 32 N HN 0.545 nan 8.380 nan 0.000 0.569 33 I N -4.368 116.219 120.570 0.029 0.000 2.614 33 I HA 0.079 4.248 4.170 -0.002 0.000 0.258 33 I C 0.834 176.791 176.117 -0.267 0.000 1.189 33 I CA 0.679 61.906 61.300 -0.122 0.000 1.462 33 I CB -0.280 37.622 38.000 -0.163 0.000 1.092 33 I HN 0.428 nan 8.210 nan 0.000 0.442 34 W N 2.162 123.369 121.300 -0.155 0.000 2.443 34 W HA -0.063 4.596 4.660 -0.001 0.000 0.296 34 W C 2.353 178.625 176.519 -0.413 0.000 1.202 34 W CA 1.030 58.160 57.345 -0.359 0.000 1.312 34 W CB -0.242 28.703 29.460 -0.857 0.000 1.120 34 W HN 0.113 nan 8.180 nan 0.000 0.536 35 D N 0.133 120.455 120.400 -0.129 0.000 2.116 35 D HA -0.224 4.414 4.640 -0.002 0.000 0.193 35 D C 1.994 178.071 176.300 -0.371 0.000 0.998 35 D CA 1.616 55.428 54.000 -0.314 0.000 0.836 35 D CB -0.530 40.303 40.800 0.055 0.000 0.951 35 D HN 0.025 nan 8.370 nan 0.000 0.449 36 R N 1.157 121.578 120.500 -0.131 0.000 2.083 36 R HA -0.084 4.254 4.340 -0.002 0.000 0.237 36 R C 2.377 178.596 176.300 -0.135 0.000 1.137 36 R CA 0.991 57.041 56.100 -0.083 0.000 0.951 36 R CB -1.074 29.186 30.300 -0.068 0.000 0.851 36 R HN 0.271 nan 8.270 nan 0.000 0.434 37 L N 0.130 121.237 121.223 -0.193 0.000 1.994 37 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 37 L C 2.177 178.972 176.870 -0.124 0.000 1.071 37 L CA 1.847 56.578 54.840 -0.181 0.000 0.745 37 L CB -0.340 41.556 42.059 -0.272 0.000 0.892 37 L HN 0.238 nan 8.230 nan 0.000 0.431 38 V N -3.542 116.291 119.914 -0.135 0.000 2.626 38 V HA -0.244 3.875 4.120 -0.002 0.000 0.252 38 V C 2.000 178.034 176.094 -0.101 0.000 1.067 38 V CA 1.872 64.113 62.300 -0.099 0.000 1.081 38 V CB -1.270 30.498 31.823 -0.090 0.000 0.686 38 V HN 0.598 nan 8.190 nan 0.000 0.468 39 H N 1.316 120.323 119.070 -0.104 0.000 2.448 39 H HA 0.030 4.585 4.556 -0.002 0.000 0.292 39 H C 2.438 177.724 175.328 -0.070 0.000 1.035 39 H CA 1.421 57.400 56.048 -0.115 0.000 1.349 39 H CB 0.250 29.914 29.762 -0.163 0.000 1.425 39 H HN 0.672 nan 8.280 nan 0.000 0.539 40 T N -2.612 111.965 114.554 0.038 0.000 2.990 40 T HA 0.097 4.445 4.350 -0.002 0.000 0.249 40 T C 0.855 175.536 174.700 -0.031 0.000 1.039 40 T CA -0.019 62.084 62.100 0.004 0.000 1.036 40 T CB 0.354 69.220 68.868 -0.004 0.000 0.994 40 T HN 0.032 nan 8.240 nan 0.000 0.489 41 S N 2.871 118.536 115.700 -0.057 0.000 2.139 41 S HA 0.355 4.823 4.470 -0.002 0.000 0.183 41 S C -2.097 172.451 174.600 -0.087 0.000 1.473 41 S CA -1.012 57.138 58.200 -0.084 0.000 1.263 41 S CB 1.247 64.373 63.200 -0.124 0.000 1.170 41 S HN 0.290 nan 8.310 nan 0.000 0.430 42 P HA -0.188 nan 4.420 nan 0.000 0.219 42 P C 1.509 178.778 177.300 -0.051 0.000 1.146 42 P CA 1.180 64.265 63.100 -0.025 0.000 0.808 42 P CB 0.158 31.860 31.700 0.004 0.000 0.779 43 E N 0.642 120.798 120.200 -0.074 0.000 2.333 43 E HA -0.082 4.267 4.350 -0.002 0.000 0.198 43 E C 1.692 178.200 176.600 -0.154 0.000 1.007 43 E CA 0.841 57.187 56.400 -0.091 0.000 0.845 43 E CB -1.365 28.287 29.700 -0.080 0.000 0.766 43 E HN 0.113 nan 8.360 nan 0.000 0.507 44 V N 1.494 121.271 119.914 -0.229 0.000 2.667 44 V HA -0.098 4.021 4.120 -0.002 0.000 0.252 44 V C 1.373 177.192 176.094 -0.459 0.000 1.065 44 V CA 0.682 62.724 62.300 -0.431 0.000 1.083 44 V CB -0.379 31.070 31.823 -0.624 0.000 0.692 44 V HN 0.207 nan 8.190 nan 0.000 0.468 45 I N 0.876 121.312 120.570 -0.224 0.000 2.396 45 I HA 0.148 4.317 4.170 -0.002 0.000 0.289 45 I C 1.322 177.378 176.117 -0.101 0.000 1.056 45 I CA 0.138 61.383 61.300 -0.092 0.000 1.365 45 I CB 0.713 38.777 38.000 0.108 0.000 1.407 45 I HN 0.208 nan 8.210 nan 0.000 0.509 46 K N 3.128 123.441 120.400 -0.144 0.000 2.209 46 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 46 K C 0.745 177.304 176.600 -0.068 0.000 1.048 46 K CA 1.393 57.594 56.287 -0.143 0.000 0.940 46 K CB 0.084 32.438 32.500 -0.244 0.000 0.729 46 K HN 0.685 nan 8.250 nan 0.000 0.451 47 D N -1.158 119.219 120.400 -0.038 0.000 2.402 47 D HA 0.067 4.705 4.640 -0.002 0.000 0.216 47 D C 0.782 177.106 176.300 0.040 0.000 1.128 47 D CA 0.264 54.269 54.000 0.009 0.000 0.833 47 D CB 0.271 41.087 40.800 0.026 0.000 0.971 47 D HN 0.164 nan 8.370 nan 0.000 0.503 48 G N 0.618 109.437 108.800 0.032 0.000 2.198 48 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 48 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 48 G C 0.430 175.389 174.900 0.099 0.000 1.025 48 G CA 0.848 45.978 45.100 0.050 0.000 0.769 48 G HN 0.794 nan 8.290 nan 0.000 0.507 49 T N -2.364 112.286 114.554 0.159 0.000 2.922 49 T HA 0.773 5.122 4.350 -0.002 0.000 0.281 49 T C -0.098 174.763 174.700 0.269 0.000 1.005 49 T CA 0.039 62.284 62.100 0.242 0.000 0.982 49 T CB 2.213 71.308 68.868 0.378 0.000 1.158 49 T HN 1.199 nan 8.240 nan 0.000 0.566 50 N N -2.179 116.612 118.700 0.152 0.000 2.853 50 N HA 0.527 5.266 4.740 -0.002 0.000 0.258 50 N C 0.197 175.380 175.510 -0.546 0.000 1.444 50 N CA -0.790 52.132 53.050 -0.212 0.000 0.837 50 N CB 0.672 39.097 38.487 -0.103 0.000 1.489 50 N HN 0.837 nan 8.380 nan 0.000 0.529 51 G N -1.270 107.029 108.800 -0.835 0.000 3.448 51 G HA2 0.059 4.018 3.960 -0.002 0.000 0.261 51 G HA3 0.059 4.018 3.960 -0.002 0.000 0.261 51 G C -0.161 174.458 174.900 -0.468 0.000 1.173 51 G CA -0.201 44.340 45.100 -0.932 0.000 0.835 51 G HN 0.567 nan 8.290 nan 0.000 0.534 52 D N 0.798 121.065 120.400 -0.221 0.000 2.149 52 D HA -0.096 4.542 4.640 -0.002 0.000 0.198 52 D C 2.180 178.575 176.300 0.157 0.000 0.990 52 D CA 0.980 54.973 54.000 -0.012 0.000 0.839 52 D CB 0.289 41.104 40.800 0.025 0.000 0.948 52 D HN 0.482 nan 8.370 nan 0.000 0.460 53 I N -0.977 119.634 120.570 0.067 0.000 3.673 53 I HA 0.199 4.368 4.170 -0.002 0.000 0.281 53 I C 1.495 177.655 176.117 0.073 0.000 1.182 53 I CA 0.396 61.755 61.300 0.098 0.000 1.391 53 I CB 0.027 38.089 38.000 0.102 0.000 1.383 53 I HN -0.041 nan 8.210 nan 0.000 0.456 54 A N 0.850 123.712 122.820 0.070 0.000 5.391 54 A HA -0.361 3.958 4.320 -0.002 0.000 0.315 54 A C 1.392 179.142 177.584 0.277 0.000 1.874 54 A CA 1.639 53.777 52.037 0.168 0.000 0.714 54 A CB -2.026 17.002 19.000 0.046 0.000 1.335 54 A HN 0.457 nan 8.150 nan 0.000 0.382 55 C N -0.021 119.427 119.300 0.246 0.000 2.626 55 C HA 0.427 4.886 4.460 -0.002 0.000 0.266 55 C C 1.109 176.153 174.990 0.091 0.000 1.317 55 C CA 1.073 60.179 59.018 0.148 0.000 1.716 55 C CB -1.186 26.627 27.740 0.121 0.000 1.819 55 C HN 1.046 nan 8.230 nan 0.000 0.578 56 D N 0.515 120.986 120.400 0.119 0.000 2.837 56 D HA -0.164 4.475 4.640 -0.002 0.000 0.230 56 D C 1.145 177.540 176.300 0.159 0.000 1.152 56 D CA 0.954 55.049 54.000 0.158 0.000 0.736 56 D CB -1.209 39.687 40.800 0.159 0.000 1.084 56 D HN 0.427 nan 8.370 nan 0.000 0.429 57 S N -1.209 114.574 115.700 0.139 0.000 2.515 57 S HA -0.121 4.347 4.470 -0.002 0.000 0.231 57 S C 1.354 176.085 174.600 0.218 0.000 0.987 57 S CA 0.489 58.794 58.200 0.176 0.000 0.936 57 S CB -0.200 63.109 63.200 0.182 0.000 0.766 57 S HN 0.568 nan 8.310 nan 0.000 0.528 58 Y N 2.181 122.417 120.300 -0.107 0.000 2.256 58 Y HA -0.221 4.327 4.550 -0.002 0.000 0.288 58 Y C 2.169 177.864 175.900 -0.342 0.000 1.155 58 Y CA 1.712 59.501 58.100 -0.518 0.000 1.203 58 Y CB -0.187 37.837 38.460 -0.726 0.000 0.980 58 Y HN 0.435 nan 8.280 nan 0.000 0.530 59 H N -1.466 117.644 119.070 0.065 0.000 2.604 59 H HA 0.206 4.761 4.556 -0.003 0.000 0.273 59 H C 1.174 176.534 175.328 0.054 0.000 0.971 59 H CA 0.662 56.734 56.048 0.039 0.000 1.249 59 H CB 0.263 30.043 29.762 0.029 0.000 1.449 59 H HN 0.283 nan 8.280 nan 0.000 0.512 60 K N 1.543 122.041 120.400 0.163 0.000 2.397 60 K HA 0.043 4.362 4.320 -0.002 0.000 0.202 60 K C 1.190 177.773 176.600 -0.028 0.000 1.022 60 K CA -0.213 56.089 56.287 0.026 0.000 1.141 60 K CB 0.159 32.675 32.500 0.026 0.000 0.857 60 K HN 0.324 nan 8.250 nan 0.000 0.514 61 Y N 0.355 120.658 120.300 0.005 0.000 2.256 61 Y HA -0.162 4.387 4.550 -0.002 0.000 0.288 61 Y C 1.479 177.329 175.900 -0.083 0.000 1.155 61 Y CA 0.941 59.022 58.100 -0.033 0.000 1.203 61 Y CB -0.299 38.129 38.460 -0.054 0.000 0.980 61 Y HN -0.142 nan 8.280 nan 0.000 0.530 62 K N 0.545 120.471 120.400 -0.790 0.000 2.148 62 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 62 K C 2.088 178.533 176.600 -0.258 0.000 1.050 62 K CA 1.550 57.528 56.287 -0.515 0.000 0.942 62 K CB -0.195 31.974 32.500 -0.551 0.000 0.724 62 K HN 0.563 nan 8.250 nan 0.000 0.446 63 E N 1.197 121.267 120.200 -0.217 0.000 2.072 63 E HA -0.200 4.148 4.350 -0.002 0.000 0.191 63 E C 1.225 177.747 176.600 -0.130 0.000 0.985 63 E CA 1.308 57.620 56.400 -0.147 0.000 0.801 63 E CB 0.171 29.798 29.700 -0.122 0.000 0.750 63 E HN 0.186 nan 8.360 nan 0.000 0.452 64 D N 0.129 120.455 120.400 -0.123 0.000 2.104 64 D HA -0.162 4.476 4.640 -0.002 0.000 0.194 64 D C 2.050 178.221 176.300 -0.214 0.000 0.994 64 D CA 1.126 55.036 54.000 -0.150 0.000 0.830 64 D CB -0.326 40.403 40.800 -0.118 0.000 0.959 64 D HN 0.118 nan 8.370 nan 0.000 0.452 65 V N 1.343 121.146 119.914 -0.184 0.000 2.407 65 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 65 V C 2.517 178.533 176.094 -0.131 0.000 1.055 65 V CA 1.679 63.875 62.300 -0.173 0.000 1.049 65 V CB -0.811 30.951 31.823 -0.102 0.000 0.662 65 V HN 0.192 nan 8.190 nan 0.000 0.455 66 A N -0.047 122.705 122.820 -0.114 0.000 1.933 66 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 66 A C 2.177 179.726 177.584 -0.058 0.000 1.175 66 A CA 1.910 53.898 52.037 -0.083 0.000 0.628 66 A CB -0.512 18.436 19.000 -0.086 0.000 0.814 66 A HN 0.526 nan 8.150 nan 0.000 0.444 67 I N -0.553 119.979 120.570 -0.063 0.000 2.252 67 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 67 I C 2.245 178.372 176.117 0.016 0.000 1.102 67 I CA 1.207 62.513 61.300 0.010 0.000 1.385 67 I CB -0.351 37.649 38.000 0.001 0.000 1.064 67 I HN 0.282 nan 8.210 nan 0.000 0.414 68 I N 0.866 121.379 120.570 -0.094 0.000 2.208 68 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 68 I C 2.598 178.665 176.117 -0.082 0.000 1.097 68 I CA 1.239 62.464 61.300 -0.126 0.000 1.363 68 I CB -0.363 37.488 38.000 -0.248 0.000 1.051 68 I HN 0.163 nan 8.210 nan 0.000 0.413 69 K N 1.395 121.754 120.400 -0.067 0.000 2.057 69 K HA -0.249 4.069 4.320 -0.002 0.000 0.207 69 K C 1.642 178.221 176.600 -0.035 0.000 1.049 69 K CA 2.016 58.275 56.287 -0.047 0.000 0.931 69 K CB -0.581 31.894 32.500 -0.041 0.000 0.714 69 K HN 0.290 nan 8.250 nan 0.000 0.440 70 D N -0.338 120.058 120.400 -0.008 0.000 2.144 70 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 70 D C 1.762 178.050 176.300 -0.021 0.000 0.984 70 D CA 1.181 55.194 54.000 0.022 0.000 0.834 70 D CB -0.000 40.861 40.800 0.103 0.000 0.955 70 D HN 0.279 nan 8.370 nan 0.000 0.465 71 L N -0.427 120.755 121.223 -0.069 0.000 2.362 71 L HA -0.063 4.275 4.340 -0.002 0.000 0.219 71 L C 0.785 177.538 176.870 -0.194 0.000 1.134 71 L CA 0.474 55.186 54.840 -0.213 0.000 0.807 71 L CB -0.449 41.465 42.059 -0.242 0.000 0.927 71 L HN 0.170 nan 8.230 nan 0.000 0.447 72 N N 0.174 118.802 118.700 -0.121 0.000 2.754 72 N HA -0.194 4.545 4.740 -0.002 0.000 0.248 72 N C -0.329 175.120 175.510 -0.102 0.000 1.093 72 N CA 0.362 53.353 53.050 -0.098 0.000 0.699 72 N CB -1.359 37.071 38.487 -0.096 0.000 1.016 72 N HN 0.199 nan 8.380 nan 0.000 0.552 73 L N -0.026 121.133 121.223 -0.106 0.000 2.452 73 L HA 0.068 4.407 4.340 -0.002 0.000 0.267 73 L C 1.856 178.695 176.870 -0.051 0.000 1.188 73 L CA -0.003 54.778 54.840 -0.099 0.000 0.821 73 L CB 0.496 42.480 42.059 -0.125 0.000 1.102 73 L HN 0.226 nan 8.230 nan 0.000 0.470 74 K N 2.131 122.517 120.400 -0.024 0.000 2.155 74 K HA -0.023 4.295 4.320 -0.002 0.000 0.203 74 K C -0.009 176.663 176.600 0.119 0.000 1.052 74 K CA 0.893 57.214 56.287 0.056 0.000 0.948 74 K CB 0.251 32.820 32.500 0.114 0.000 0.728 74 K HN 0.491 nan 8.250 nan 0.000 0.448 75 F N -2.471 117.457 119.950 -0.037 0.000 2.662 75 F HA 0.462 4.988 4.527 -0.001 0.000 0.312 75 F C -1.613 174.255 175.800 0.115 0.000 1.113 75 F CA -1.659 56.320 58.000 -0.035 0.000 0.951 75 F CB 0.854 39.720 39.000 -0.223 0.000 1.344 75 F HN -0.225 nan 8.300 nan 0.000 0.462 76 Y N 2.496 122.890 120.300 0.156 0.000 2.338 76 Y HA 0.528 5.078 4.550 -0.001 0.000 0.333 76 Y C -0.889 175.190 175.900 0.298 0.000 0.968 76 Y CA -1.852 56.331 58.100 0.140 0.000 1.123 76 Y CB 1.384 39.933 38.460 0.147 0.000 1.165 76 Y HN 0.933 nan 8.280 nan 0.000 0.452 77 R N 7.348 127.911 120.500 0.105 0.000 2.221 77 R HA 0.522 4.860 4.340 -0.002 0.000 0.327 77 R C -1.633 174.451 176.300 -0.361 0.000 1.033 77 R CA -0.242 55.812 56.100 -0.077 0.000 0.887 77 R CB 0.166 30.547 30.300 0.134 0.000 1.057 77 R HN 0.587 nan 8.270 nan 0.000 0.455 78 F N 0.918 120.587 119.950 -0.469 0.000 2.629 78 F HA 0.621 5.146 4.527 -0.002 0.000 0.316 78 F C -0.907 174.800 175.800 -0.154 0.000 1.081 78 F CA -1.138 56.615 58.000 -0.412 0.000 0.954 78 F CB 1.408 40.062 39.000 -0.577 0.000 1.337 78 F HN 0.409 nan 8.300 nan 0.000 0.474 79 S N 1.438 117.186 115.700 0.080 0.000 2.621 79 S HA 0.781 5.250 4.470 -0.002 0.000 0.302 79 S C -0.922 173.751 174.600 0.121 0.000 1.093 79 S CA -0.739 57.483 58.200 0.036 0.000 1.017 79 S CB 1.475 64.740 63.200 0.107 0.000 1.077 79 S HN 0.720 nan 8.310 nan 0.000 0.517 80 I N 2.107 122.653 120.570 -0.040 0.000 2.359 80 I HA 0.290 4.458 4.170 -0.002 0.000 0.294 80 I C 0.349 176.553 176.117 0.146 0.000 0.987 80 I CA -0.510 60.628 61.300 -0.270 0.000 1.225 80 I CB 1.935 39.648 38.000 -0.478 0.000 1.366 80 I HN 0.751 nan 8.210 nan 0.000 0.466 81 S N 6.411 122.294 115.700 0.305 0.000 2.430 81 S HA 0.001 4.469 4.470 -0.002 0.000 0.282 81 S C 0.852 175.725 174.600 0.454 0.000 1.186 81 S CA -0.377 58.077 58.200 0.423 0.000 1.060 81 S CB 0.176 63.648 63.200 0.453 0.000 0.966 81 S HN 0.694 nan 8.310 nan 0.000 0.501 82 W N 5.397 126.803 121.300 0.175 0.000 2.318 82 W HA -0.214 4.445 4.660 -0.003 0.000 0.313 82 W C 1.995 178.536 176.519 0.036 0.000 1.221 82 W CA 1.697 58.990 57.345 -0.085 0.000 1.266 82 W CB -1.073 28.143 29.460 -0.406 0.000 1.150 82 W HN 0.853 nan 8.180 nan 0.000 0.496 83 A N 0.320 123.333 122.820 0.322 0.000 2.168 83 A HA -0.089 4.230 4.320 -0.002 0.000 0.215 83 A C 2.068 179.772 177.584 0.201 0.000 1.152 83 A CA 1.031 53.179 52.037 0.185 0.000 0.716 83 A CB -0.581 18.495 19.000 0.127 0.000 0.794 83 A HN 0.354 nan 8.150 nan 0.000 0.465 84 R N -0.442 120.222 120.500 0.272 0.000 2.115 84 R HA 0.011 4.350 4.340 -0.002 0.000 0.226 84 R C 1.587 178.049 176.300 0.269 0.000 1.100 84 R CA 1.150 57.400 56.100 0.250 0.000 0.980 84 R CB -0.185 30.330 30.300 0.358 0.000 0.875 84 R HN 0.458 nan 8.270 nan 0.000 0.445 85 I N 0.073 120.844 120.570 0.336 0.000 2.339 85 I HA 0.004 4.173 4.170 -0.002 0.000 0.245 85 I C 0.863 177.108 176.117 0.214 0.000 1.096 85 I CA 0.683 62.158 61.300 0.291 0.000 1.408 85 I CB -0.464 37.758 38.000 0.371 0.000 1.092 85 I HN -0.058 nan 8.210 nan 0.000 0.423 86 A N 1.130 124.104 122.820 0.257 0.000 2.569 86 A HA 0.556 4.874 4.320 -0.002 0.000 0.282 86 A C -1.999 175.655 177.584 0.117 0.000 1.165 86 A CA -0.970 51.181 52.037 0.189 0.000 0.747 86 A CB 0.832 19.994 19.000 0.269 0.000 1.215 86 A HN -0.063 nan 8.150 nan 0.000 0.431 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 1.601 178.876 177.300 -0.042 0.000 1.148 87 P CA 2.221 65.331 63.100 0.018 0.000 0.828 87 P CB 0.302 32.004 31.700 0.003 0.000 0.783 88 S N -2.715 112.927 115.700 -0.097 0.000 2.528 88 S HA 0.262 4.731 4.470 -0.002 0.000 0.219 88 S C 1.768 176.253 174.600 -0.193 0.000 0.985 88 S CA 0.609 58.690 58.200 -0.199 0.000 0.914 88 S CB -0.903 62.035 63.200 -0.436 0.000 0.776 88 S HN 0.284 nan 8.310 nan 0.000 0.526 89 G N 0.380 109.066 108.800 -0.189 0.000 2.225 89 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 89 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 89 G C 0.051 175.033 174.900 0.137 0.000 0.988 89 G CA 0.085 44.987 45.100 -0.330 0.000 0.625 89 G HN 0.770 nan 8.290 nan 0.000 0.527 90 V N 2.633 122.602 119.914 0.092 0.000 2.407 90 V HA 0.491 4.610 4.120 -0.002 0.000 0.278 90 V C 1.266 177.479 176.094 0.198 0.000 1.037 90 V CA -0.399 62.032 62.300 0.218 0.000 0.900 90 V CB 1.567 33.464 31.823 0.124 0.000 0.983 90 V HN 0.204 nan 8.190 nan 0.000 0.459 91 M N 3.861 123.606 119.600 0.242 0.000 2.568 91 M HA 0.064 4.542 4.480 -0.002 0.000 0.226 91 M C 1.580 177.959 176.300 0.133 0.000 1.148 91 M CA 0.224 55.642 55.300 0.198 0.000 1.007 91 M CB -1.351 31.369 32.600 0.200 0.000 1.651 91 M HN 0.869 nan 8.290 nan 0.000 0.488 92 N N -0.239 118.526 118.700 0.108 0.000 2.457 92 N HA -0.045 4.694 4.740 -0.002 0.000 0.180 92 N C -0.262 175.284 175.510 0.059 0.000 1.050 92 N CA 0.264 53.360 53.050 0.077 0.000 0.906 92 N CB 0.107 38.632 38.487 0.063 0.000 0.968 92 N HN 0.022 nan 8.380 nan 0.000 0.445 93 S N 0.794 116.527 115.700 0.055 0.000 2.653 93 S HA 0.468 4.937 4.470 -0.002 0.000 0.272 93 S C -0.461 174.170 174.600 0.052 0.000 1.221 93 S CA -0.745 57.478 58.200 0.038 0.000 1.149 93 S CB 0.578 63.783 63.200 0.008 0.000 1.029 93 S HN 0.154 nan 8.310 nan 0.000 0.481 94 L N 2.328 123.581 121.223 0.051 0.000 2.343 94 L HA 0.616 4.954 4.340 -0.002 0.000 0.275 94 L C 0.171 177.060 176.870 0.032 0.000 1.056 94 L CA -0.857 54.008 54.840 0.041 0.000 0.804 94 L CB 1.060 43.121 42.059 0.003 0.000 1.203 94 L HN 0.375 nan 8.230 nan 0.000 0.440 95 E N 4.016 124.241 120.200 0.042 0.000 2.063 95 E HA 0.261 4.610 4.350 -0.002 0.000 0.265 95 E C -1.993 174.634 176.600 0.045 0.000 0.919 95 E CA -2.480 53.949 56.400 0.048 0.000 0.756 95 E CB 1.215 30.954 29.700 0.065 0.000 1.120 95 E HN 0.156 nan 8.360 nan 0.000 0.414 96 P HA -0.187 nan 4.420 nan 0.000 0.218 96 P C 0.439 177.784 177.300 0.076 0.000 1.148 96 P CA 1.263 64.386 63.100 0.039 0.000 0.822 96 P CB 0.364 32.093 31.700 0.049 0.000 0.784 97 K N -0.487 119.963 120.400 0.084 0.000 2.148 97 K HA -0.028 4.290 4.320 -0.002 0.000 0.204 97 K C 2.438 179.131 176.600 0.155 0.000 1.050 97 K CA 1.423 57.774 56.287 0.107 0.000 0.942 97 K CB -0.801 31.758 32.500 0.097 0.000 0.724 97 K HN 0.172 nan 8.250 nan 0.000 0.446 98 G N 1.433 110.335 108.800 0.169 0.000 2.394 98 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.215 98 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.215 98 G C 1.504 176.614 174.900 0.350 0.000 1.165 98 G CA 0.444 45.697 45.100 0.255 0.000 0.784 98 G HN 0.109 nan 8.290 nan 0.000 0.535 99 I N 1.492 122.231 120.570 0.282 0.000 2.208 99 I HA -0.204 3.964 4.170 -0.002 0.000 0.245 99 I C 3.268 179.593 176.117 0.346 0.000 1.097 99 I CA 1.000 62.512 61.300 0.353 0.000 1.363 99 I CB -0.151 37.846 38.000 -0.005 0.000 1.051 99 I HN 0.245 nan 8.210 nan 0.000 0.413 100 A N 0.119 123.058 122.820 0.200 0.000 1.933 100 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 100 A C 2.285 179.894 177.584 0.042 0.000 1.175 100 A CA 1.524 53.641 52.037 0.133 0.000 0.628 100 A CB -0.994 18.063 19.000 0.095 0.000 0.814 100 A HN 0.524 nan 8.150 nan 0.000 0.444 101 Y N -0.455 119.756 120.300 -0.148 0.000 2.097 101 Y HA -0.294 4.255 4.550 -0.003 0.000 0.282 101 Y C 2.113 177.695 175.900 -0.530 0.000 1.152 101 Y CA 2.006 59.833 58.100 -0.455 0.000 1.136 101 Y CB -0.709 37.436 38.460 -0.524 0.000 0.975 101 Y HN 0.384 nan 8.280 nan 0.000 0.498 102 Y N 0.155 120.306 120.300 -0.248 0.000 2.263 102 Y HA -0.168 4.380 4.550 -0.003 0.000 0.292 102 Y C 2.471 178.163 175.900 -0.347 0.000 1.130 102 Y CA 1.361 59.182 58.100 -0.465 0.000 1.179 102 Y CB -0.843 37.349 38.460 -0.447 0.000 0.998 102 Y HN 0.180 nan 8.280 nan 0.000 0.532 103 N N 0.343 119.103 118.700 0.099 0.000 2.104 103 N HA -0.173 4.566 4.740 -0.002 0.000 0.190 103 N C 1.395 176.894 175.510 -0.019 0.000 1.024 103 N CA 1.231 54.378 53.050 0.162 0.000 0.853 103 N CB -0.437 38.215 38.487 0.275 0.000 1.008 103 N HN 0.371 nan 8.380 nan 0.000 0.424 104 N N 0.981 119.590 118.700 -0.153 0.000 2.120 104 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 104 N C 1.782 177.152 175.510 -0.232 0.000 1.024 104 N CA 0.437 53.383 53.050 -0.174 0.000 0.852 104 N CB -0.559 37.779 38.487 -0.247 0.000 1.003 104 N HN 0.200 nan 8.380 nan 0.000 0.424 105 L N 1.240 122.116 121.223 -0.579 0.000 2.027 105 L HA 0.026 4.365 4.340 -0.002 0.000 0.206 105 L C 1.968 178.704 176.870 -0.222 0.000 1.074 105 L CA 1.265 55.811 54.840 -0.490 0.000 0.745 105 L CB -0.692 40.829 42.059 -0.897 0.000 0.898 105 L HN 0.080 nan 8.230 nan 0.000 0.433 106 I N 0.138 120.608 120.570 -0.166 0.000 2.163 106 I HA -0.335 3.833 4.170 -0.002 0.000 0.243 106 I C 2.073 178.211 176.117 0.036 0.000 1.085 106 I CA 1.432 62.734 61.300 0.003 0.000 1.347 106 I CB -0.554 37.483 38.000 0.061 0.000 1.044 106 I HN 0.396 nan 8.210 nan 0.000 0.408 107 N N 0.360 119.079 118.700 0.031 0.000 2.188 107 N HA -0.203 4.536 4.740 -0.002 0.000 0.184 107 N C 1.802 177.340 175.510 0.046 0.000 1.018 107 N CA 1.069 54.150 53.050 0.052 0.000 0.858 107 N CB -0.291 38.231 38.487 0.059 0.000 0.989 107 N HN 0.338 nan 8.380 nan 0.000 0.426 108 E N 1.030 121.258 120.200 0.046 0.000 2.077 108 E HA -0.019 4.329 4.350 -0.002 0.000 0.193 108 E C 2.007 178.625 176.600 0.030 0.000 0.989 108 E CA 0.712 57.141 56.400 0.048 0.000 0.800 108 E CB -0.239 29.519 29.700 0.096 0.000 0.746 108 E HN 0.271 nan 8.360 nan 0.000 0.452 109 L N -0.038 121.207 121.223 0.038 0.000 2.017 109 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 109 L C 2.493 179.397 176.870 0.055 0.000 1.073 109 L CA 1.222 56.095 54.840 0.055 0.000 0.745 109 L CB -0.401 41.724 42.059 0.110 0.000 0.894 109 L HN 0.215 nan 8.230 nan 0.000 0.432 110 I N 0.180 120.787 120.570 0.061 0.000 2.315 110 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 110 I C 2.588 178.732 176.117 0.044 0.000 1.117 110 I CA 1.338 62.673 61.300 0.059 0.000 1.404 110 I CB -0.318 37.722 38.000 0.067 0.000 1.071 110 I HN 0.350 nan 8.210 nan 0.000 0.419 111 K N 0.351 120.773 120.400 0.037 0.000 2.362 111 K HA -0.105 4.213 4.320 -0.002 0.000 0.200 111 K C 1.026 177.636 176.600 0.017 0.000 1.046 111 K CA 1.255 57.557 56.287 0.026 0.000 0.952 111 K CB -0.291 32.223 32.500 0.022 0.000 0.753 111 K HN 0.349 nan 8.250 nan 0.000 0.466 112 N N 1.552 120.261 118.700 0.015 0.000 2.276 112 N HA -0.012 4.726 4.740 -0.002 0.000 0.212 112 N C -0.822 174.696 175.510 0.013 0.000 1.127 112 N CA 0.228 53.281 53.050 0.006 0.000 0.834 112 N CB 0.386 38.868 38.487 -0.008 0.000 1.014 112 N HN 0.184 nan 8.380 nan 0.000 0.491 113 D N 0.828 121.243 120.400 0.026 0.000 2.772 113 D HA -0.178 4.461 4.640 -0.002 0.000 0.233 113 D C -0.261 176.062 176.300 0.039 0.000 1.143 113 D CA 0.826 54.845 54.000 0.033 0.000 0.700 113 D CB -1.343 39.472 40.800 0.024 0.000 1.076 113 D HN 0.420 nan 8.370 nan 0.000 0.430 114 I N 0.681 121.281 120.570 0.049 0.000 2.377 114 I HA 0.306 4.475 4.170 -0.002 0.000 0.293 114 I C 1.061 177.239 176.117 0.101 0.000 0.987 114 I CA -0.883 60.459 61.300 0.069 0.000 1.185 114 I CB 1.571 39.609 38.000 0.064 0.000 1.341 114 I HN -0.164 nan 8.210 nan 0.000 0.455 115 I N 8.154 128.791 120.570 0.112 0.000 2.471 115 I HA 0.170 4.338 4.170 -0.002 0.000 0.286 115 I C -2.007 174.195 176.117 0.140 0.000 1.079 115 I CA -1.567 59.793 61.300 0.101 0.000 1.398 115 I CB 0.547 38.559 38.000 0.019 0.000 1.403 115 I HN 0.263 nan 8.210 nan 0.000 0.530 116 P HA 0.143 nan 4.420 nan 0.000 0.282 116 P C -0.952 176.308 177.300 -0.066 0.000 1.262 116 P CA -0.411 62.776 63.100 0.145 0.000 0.773 116 P CB 1.373 33.178 31.700 0.174 0.000 0.879 117 L N 5.770 126.909 121.223 -0.141 0.000 2.316 117 L HA 0.377 4.715 4.340 -0.002 0.000 0.280 117 L C -1.093 175.487 176.870 -0.483 0.000 1.006 117 L CA -0.622 54.068 54.840 -0.250 0.000 0.836 117 L CB 1.449 43.390 42.059 -0.197 0.000 1.221 117 L HN 0.039 nan 8.230 nan 0.000 0.418 118 V N 4.051 123.620 119.914 -0.575 0.000 2.370 118 V HA 0.454 4.573 4.120 -0.002 0.000 0.283 118 V C 0.322 176.268 176.094 -0.248 0.000 1.023 118 V CA -0.430 61.443 62.300 -0.713 0.000 0.857 118 V CB 1.565 32.894 31.823 -0.824 0.000 0.985 118 V HN 0.806 nan 8.190 nan 0.000 0.443 119 T N 6.938 121.358 114.554 -0.224 0.000 2.743 119 T HA 0.313 4.661 4.350 -0.002 0.000 0.293 119 T C 1.229 175.945 174.700 0.027 0.000 0.945 119 T CA -0.225 61.869 62.100 -0.011 0.000 1.030 119 T CB 1.021 69.927 68.868 0.063 0.000 0.912 119 T HN 0.518 nan 8.240 nan 0.000 0.483 120 M N 1.968 121.617 119.600 0.080 0.000 2.156 120 M HA 0.040 4.519 4.480 -0.002 0.000 0.264 120 M C 0.244 176.746 176.300 0.336 0.000 1.067 120 M CA 1.404 56.746 55.300 0.070 0.000 1.131 120 M CB 0.082 32.618 32.600 -0.107 0.000 1.368 120 M HN 0.572 nan 8.290 nan 0.000 0.416 121 Y N -0.103 120.284 120.300 0.144 0.000 2.349 121 Y HA 0.275 4.824 4.550 -0.002 0.000 0.324 121 Y C -0.761 175.289 175.900 0.249 0.000 1.005 121 Y CA -0.955 57.295 58.100 0.250 0.000 1.240 121 Y CB 0.555 39.058 38.460 0.072 0.000 1.117 121 Y HN 0.072 nan 8.280 nan 0.000 0.463 122 H N 6.070 125.000 119.070 -0.233 0.000 2.474 122 H HA 0.216 4.771 4.556 -0.002 0.000 0.250 122 H C -0.812 174.324 175.328 -0.321 0.000 1.307 122 H CA -0.082 55.781 56.048 -0.309 0.000 1.058 122 H CB 0.051 29.688 29.762 -0.208 0.000 1.693 122 H HN 0.827 nan 8.280 nan 0.000 0.552 123 W N -0.052 120.788 121.300 -0.767 0.000 1.266 123 W HA -0.201 4.458 4.660 -0.002 0.000 0.245 123 W C -0.430 176.137 176.519 0.080 0.000 1.005 123 W CA 0.528 57.659 57.345 -0.357 0.000 0.396 123 W CB -2.127 27.217 29.460 -0.194 0.000 2.016 123 W HN 0.565 nan 8.180 nan 0.000 1.120 124 D N 1.062 121.601 120.400 0.230 0.000 2.973 124 D HA 0.396 5.035 4.640 -0.002 0.000 0.263 124 D C 0.260 176.846 176.300 0.477 0.000 1.266 124 D CA -0.420 53.854 54.000 0.457 0.000 0.975 124 D CB -0.280 40.779 40.800 0.432 0.000 1.032 124 D HN 0.087 nan 8.370 nan 0.000 0.510 125 L N 1.269 122.847 121.223 0.591 0.000 2.499 125 L HA 0.212 4.550 4.340 -0.002 0.000 0.273 125 L C -2.330 174.565 176.870 0.043 0.000 1.195 125 L CA -1.124 53.954 54.840 0.396 0.000 0.882 125 L CB 0.215 42.470 42.059 0.326 0.000 1.133 125 L HN -0.008 nan 8.230 nan 0.000 0.483 126 P HA -0.019 nan 4.420 nan 0.000 0.265 126 P C -0.269 176.935 177.300 -0.160 0.000 1.193 126 P CA 0.081 63.049 63.100 -0.220 0.000 0.765 126 P CB 0.605 32.032 31.700 -0.455 0.000 0.823 127 Q N 3.658 123.426 119.800 -0.054 0.000 2.170 127 Q HA -0.227 4.111 4.340 -0.002 0.000 0.203 127 Q C 1.605 177.562 176.000 -0.072 0.000 0.976 127 Q CA 1.772 57.545 55.803 -0.051 0.000 0.858 127 Q CB -1.134 27.605 28.738 0.002 0.000 0.907 127 Q HN 0.527 nan 8.270 nan 0.000 0.433 128 Y N 0.011 120.212 120.300 -0.165 0.000 2.165 128 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 128 Y C 1.544 177.290 175.900 -0.255 0.000 1.155 128 Y CA 1.883 59.875 58.100 -0.180 0.000 1.164 128 Y CB -0.101 38.255 38.460 -0.174 0.000 0.978 128 Y HN 0.159 nan 8.280 nan 0.000 0.513 129 L N -0.198 120.861 121.223 -0.274 0.000 2.141 129 L HA -0.194 4.144 4.340 -0.002 0.000 0.209 129 L C 2.463 179.101 176.870 -0.387 0.000 1.094 129 L CA 1.466 56.036 54.840 -0.449 0.000 0.763 129 L CB -0.607 41.096 42.059 -0.593 0.000 0.908 129 L HN 0.238 nan 8.230 nan 0.000 0.437 130 Q N 0.495 120.125 119.800 -0.283 0.000 2.170 130 Q HA -0.209 4.129 4.340 -0.002 0.000 0.203 130 Q C 1.591 177.479 176.000 -0.185 0.000 0.976 130 Q CA 1.615 57.306 55.803 -0.187 0.000 0.858 130 Q CB -0.137 28.524 28.738 -0.129 0.000 0.907 130 Q HN 0.354 nan 8.270 nan 0.000 0.433 131 D N -0.423 119.830 120.400 -0.246 0.000 2.263 131 D HA -0.097 4.541 4.640 -0.002 0.000 0.208 131 D C 1.279 177.423 176.300 -0.261 0.000 0.971 131 D CA 0.672 54.525 54.000 -0.244 0.000 0.867 131 D CB 0.035 40.660 40.800 -0.293 0.000 0.929 131 D HN 0.342 nan 8.370 nan 0.000 0.492 132 L N -0.912 120.117 121.223 -0.323 0.000 2.552 132 L HA 0.132 4.471 4.340 -0.002 0.000 0.227 132 L C 1.693 178.478 176.870 -0.142 0.000 1.146 132 L CA 0.632 55.325 54.840 -0.245 0.000 0.858 132 L CB 0.056 41.940 42.059 -0.292 0.000 0.969 132 L HN 0.168 nan 8.230 nan 0.000 0.451 133 G N -1.463 107.267 108.800 -0.117 0.000 2.211 133 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.201 133 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.201 133 G C 0.772 175.669 174.900 -0.005 0.000 0.997 133 G CA -0.281 44.801 45.100 -0.031 0.000 0.652 133 G HN 0.666 nan 8.290 nan 0.000 0.500 134 G N -0.356 108.364 108.800 -0.134 0.000 2.566 134 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.280 134 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.280 134 G C 0.859 175.561 174.900 -0.329 0.000 1.225 134 G CA 0.999 45.954 45.100 -0.242 0.000 0.966 134 G HN 1.047 nan 8.290 nan 0.000 0.560 135 W N 0.487 121.677 121.300 -0.183 0.000 2.525 135 W HA 0.195 4.854 4.660 -0.002 0.000 0.259 135 W C 2.647 178.941 176.519 -0.374 0.000 1.253 135 W CA 1.244 58.391 57.345 -0.331 0.000 1.262 135 W CB -0.298 28.905 29.460 -0.429 0.000 1.122 135 W HN 0.687 nan 8.180 nan 0.000 0.607 136 V N -1.572 118.177 119.914 -0.275 0.000 3.573 136 V HA 0.055 4.174 4.120 -0.002 0.000 0.270 136 V C 0.554 176.645 176.094 -0.005 0.000 1.221 136 V CA 0.564 62.796 62.300 -0.112 0.000 1.163 136 V CB -0.834 30.941 31.823 -0.080 0.000 0.847 136 V HN 0.084 nan 8.190 nan 0.000 0.468 137 N N 1.772 120.465 118.700 -0.012 0.000 2.426 137 N HA 0.352 5.090 4.740 -0.002 0.000 0.257 137 N C -1.848 173.698 175.510 0.061 0.000 1.002 137 N CA -2.258 50.803 53.050 0.018 0.000 0.942 137 N CB 1.986 40.466 38.487 -0.011 0.000 1.112 137 N HN 0.071 nan 8.380 nan 0.000 0.499 138 P HA -0.117 nan 4.420 nan 0.000 0.221 138 P C 1.444 178.823 177.300 0.132 0.000 1.145 138 P CA 0.924 64.097 63.100 0.122 0.000 0.795 138 P CB -0.068 31.698 31.700 0.109 0.000 0.775 139 I N -4.988 115.655 120.570 0.122 0.000 2.700 139 I HA -0.151 4.017 4.170 -0.002 0.000 0.261 139 I C 1.895 178.160 176.117 0.247 0.000 1.219 139 I CA 1.321 62.715 61.300 0.157 0.000 1.463 139 I CB -0.712 37.397 38.000 0.182 0.000 1.092 139 I HN -0.163 nan 8.210 nan 0.000 0.452 140 M N 2.354 122.077 119.600 0.204 0.000 2.279 140 M HA -0.154 4.324 4.480 -0.002 0.000 0.264 140 M C 2.418 178.925 176.300 0.344 0.000 1.062 140 M CA 2.036 57.446 55.300 0.184 0.000 1.099 140 M CB -0.628 31.861 32.600 -0.184 0.000 1.394 140 M HN 0.596 nan 8.290 nan 0.000 0.426 141 S N -1.168 114.736 115.700 0.339 0.000 2.402 141 S HA -0.123 4.346 4.470 -0.002 0.000 0.229 141 S C 1.679 176.485 174.600 0.344 0.000 1.021 141 S CA 1.329 59.768 58.200 0.399 0.000 0.974 141 S CB -0.600 62.768 63.200 0.280 0.000 0.800 141 S HN 0.442 nan 8.310 nan 0.000 0.484 142 D N 0.702 121.222 120.400 0.200 0.000 2.149 142 D HA 0.008 4.646 4.640 -0.002 0.000 0.201 142 D C 1.605 177.941 176.300 0.060 0.000 0.972 142 D CA 1.006 55.046 54.000 0.067 0.000 0.835 142 D CB -0.458 40.292 40.800 -0.082 0.000 0.966 142 D HN 0.492 nan 8.370 nan 0.000 0.476 143 Y N -0.207 120.243 120.300 0.250 0.000 2.181 143 Y HA -0.154 4.395 4.550 -0.002 0.000 0.288 143 Y C 2.191 178.367 175.900 0.461 0.000 1.146 143 Y CA 0.713 59.010 58.100 0.328 0.000 1.164 143 Y CB -0.582 38.049 38.460 0.285 0.000 0.982 143 Y HN -0.043 nan 8.280 nan 0.000 0.515 144 F N 1.078 121.331 119.950 0.505 0.000 2.134 144 F HA -0.178 4.348 4.527 -0.003 0.000 0.299 144 F C 2.428 178.307 175.800 0.130 0.000 1.097 144 F CA 1.758 59.964 58.000 0.343 0.000 1.264 144 F CB -0.370 38.940 39.000 0.517 0.000 1.001 144 F HN -0.096 nan 8.300 nan 0.000 0.479 145 K N 0.125 120.630 120.400 0.175 0.000 2.074 145 K HA -0.220 4.098 4.320 -0.002 0.000 0.209 145 K C 1.966 178.501 176.600 -0.108 0.000 1.048 145 K CA 1.870 58.163 56.287 0.011 0.000 0.926 145 K CB -0.186 32.376 32.500 0.103 0.000 0.713 145 K HN 0.208 nan 8.250 nan 0.000 0.444 146 E N -0.155 120.038 120.200 -0.013 0.000 2.106 146 E HA -0.189 4.159 4.350 -0.002 0.000 0.192 146 E C 1.821 178.381 176.600 -0.067 0.000 0.984 146 E CA 0.845 57.246 56.400 0.002 0.000 0.806 146 E CB -0.408 29.345 29.700 0.089 0.000 0.750 146 E HN 0.431 nan 8.360 nan 0.000 0.458 147 Y N 1.714 121.825 120.300 -0.315 0.000 2.145 147 Y HA -0.195 4.353 4.550 -0.003 0.000 0.286 147 Y C 2.266 177.706 175.900 -0.765 0.000 1.145 147 Y CA 1.479 59.217 58.100 -0.602 0.000 1.148 147 Y CB -0.736 36.989 38.460 -1.224 0.000 0.981 147 Y HN -0.014 nan 8.280 nan 0.000 0.507 148 A N 1.145 123.272 122.820 -1.155 0.000 1.908 148 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 148 A C 2.495 179.330 177.584 -1.248 0.000 1.181 148 A CA 1.946 53.115 52.037 -1.447 0.000 0.627 148 A CB -0.965 17.297 19.000 -1.230 0.000 0.818 148 A HN 0.565 nan 8.150 nan 0.000 0.445 149 R N -0.263 119.888 120.500 -0.581 0.000 2.096 149 R HA -0.148 4.190 4.340 -0.002 0.000 0.240 149 R C 1.925 178.042 176.300 -0.306 0.000 1.139 149 R CA 2.164 58.122 56.100 -0.237 0.000 0.952 149 R CB -0.557 29.755 30.300 0.021 0.000 0.854 149 R HN 0.316 nan 8.270 nan 0.000 0.436 150 V N 1.607 121.363 119.914 -0.263 0.000 2.343 150 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 150 V C 2.477 178.446 176.094 -0.207 0.000 1.051 150 V CA 1.709 63.949 62.300 -0.101 0.000 1.036 150 V CB -0.398 31.421 31.823 -0.007 0.000 0.654 150 V HN 0.340 nan 8.190 nan 0.000 0.451 151 L N -1.254 119.667 121.223 -0.504 0.000 2.017 151 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 151 L C 2.511 179.210 176.870 -0.285 0.000 1.073 151 L CA 1.648 56.269 54.840 -0.364 0.000 0.745 151 L CB -0.744 40.890 42.059 -0.709 0.000 0.894 151 L HN 0.256 nan 8.230 nan 0.000 0.432 152 F N 0.180 119.749 119.950 -0.635 0.000 2.134 152 F HA -0.177 4.348 4.527 -0.003 0.000 0.299 152 F C 2.738 178.221 175.800 -0.529 0.000 1.097 152 F CA 1.348 58.898 58.000 -0.749 0.000 1.264 152 F CB -1.627 36.405 39.000 -1.613 0.000 1.001 152 F HN 0.006 nan 8.300 nan 0.000 0.479 153 T N -1.073 113.289 114.554 -0.320 0.000 2.708 153 T HA -0.226 4.122 4.350 -0.002 0.000 0.266 153 T C 1.767 176.313 174.700 -0.256 0.000 1.037 153 T CA 1.749 63.775 62.100 -0.123 0.000 1.146 153 T CB -0.571 68.234 68.868 -0.105 0.000 0.865 153 T HN 0.213 nan 8.240 nan 0.000 0.435 154 Y N -0.745 119.361 120.300 -0.323 0.000 2.397 154 Y HA 0.198 4.747 4.550 -0.003 0.000 0.292 154 Y C 1.527 177.156 175.900 -0.451 0.000 1.115 154 Y CA 0.473 58.253 58.100 -0.534 0.000 1.208 154 Y CB 0.172 38.035 38.460 -0.994 0.000 1.046 154 Y HN 0.200 nan 8.280 nan 0.000 0.552 155 F N -2.874 117.249 119.950 0.289 0.000 2.752 155 F HA 0.348 4.873 4.527 -0.002 0.000 0.310 155 F C 2.127 178.108 175.800 0.301 0.000 1.097 155 F CA 0.054 58.222 58.000 0.280 0.000 1.238 155 F CB -0.633 38.546 39.000 0.298 0.000 1.061 155 F HN -0.150 nan 8.300 nan 0.000 0.591 156 G N 0.638 109.745 108.800 0.511 0.000 2.598 156 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.215 156 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.215 156 G C 1.360 176.459 174.900 0.332 0.000 1.131 156 G CA 0.987 46.420 45.100 0.555 0.000 0.785 156 G HN 0.420 nan 8.290 nan 0.000 0.539 157 D N 0.560 121.104 120.400 0.240 0.000 2.219 157 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 157 D C 2.144 178.534 176.300 0.150 0.000 0.970 157 D CA 0.645 54.744 54.000 0.165 0.000 0.851 157 D CB -0.148 40.726 40.800 0.123 0.000 0.943 157 D HN 0.352 nan 8.370 nan 0.000 0.488 158 R N -0.334 120.270 120.500 0.173 0.000 2.310 158 R HA 0.240 4.578 4.340 -0.002 0.000 0.199 158 R C 0.191 176.544 176.300 0.087 0.000 0.891 158 R CA -0.068 56.110 56.100 0.131 0.000 1.060 158 R CB 1.185 31.570 30.300 0.142 0.000 1.188 158 R HN -0.049 nan 8.270 nan 0.000 0.607 159 V N 2.821 122.771 119.914 0.060 0.000 2.432 159 V HA 0.135 4.253 4.120 -0.002 0.000 0.271 159 V C 0.429 176.424 176.094 -0.165 0.000 1.046 159 V CA 0.124 62.309 62.300 -0.190 0.000 0.945 159 V CB 1.500 32.963 31.823 -0.600 0.000 0.992 159 V HN 0.145 nan 8.190 nan 0.000 0.471 160 K N 3.143 123.459 120.400 -0.139 0.000 2.402 160 K HA 0.193 4.511 4.320 -0.002 0.000 0.204 160 K C -0.785 175.643 176.600 -0.287 0.000 1.056 160 K CA 0.148 56.374 56.287 -0.102 0.000 1.069 160 K CB 0.736 33.205 32.500 -0.051 0.000 0.888 160 K HN 0.642 nan 8.250 nan 0.000 0.546 161 W N 0.475 121.546 121.300 -0.381 0.000 2.715 161 W HA 0.347 5.006 4.660 -0.001 0.000 0.331 161 W C -1.133 175.160 176.519 -0.376 0.000 1.031 161 W CA -0.530 56.660 57.345 -0.259 0.000 1.237 161 W CB 0.867 30.148 29.460 -0.298 0.000 1.378 161 W HN -0.120 nan 8.180 nan 0.000 0.454 162 W N 4.870 126.278 121.300 0.180 0.000 2.819 162 W HA 0.682 5.341 4.660 -0.001 0.000 0.337 162 W C -0.759 175.828 176.519 0.114 0.000 1.077 162 W CA -0.868 56.515 57.345 0.064 0.000 1.226 162 W CB 1.300 30.740 29.460 -0.033 0.000 1.419 162 W HN -0.173 nan 8.180 nan 0.000 0.502 163 I N 2.724 123.478 120.570 0.307 0.000 2.406 163 I HA 0.148 4.317 4.170 -0.002 0.000 0.290 163 I C 1.309 177.526 176.117 0.166 0.000 0.999 163 I CA -0.601 60.815 61.300 0.193 0.000 1.124 163 I CB 1.326 39.402 38.000 0.127 0.000 1.289 163 I HN 0.686 nan 8.210 nan 0.000 0.441 164 T N 3.326 117.985 114.554 0.174 0.000 2.668 164 T HA 0.040 4.389 4.350 -0.002 0.000 0.258 164 T C 0.489 175.091 174.700 -0.162 0.000 1.051 164 T CA 1.049 63.224 62.100 0.125 0.000 1.155 164 T CB -0.169 68.924 68.868 0.375 0.000 0.864 164 T HN 0.219 nan 8.240 nan 0.000 0.413 165 F N 1.993 121.956 119.950 0.022 0.000 2.482 165 F HA 0.540 5.066 4.527 -0.002 0.000 0.331 165 F C 0.020 175.760 175.800 -0.100 0.000 1.115 165 F CA -1.493 56.471 58.000 -0.058 0.000 0.955 165 F CB 1.421 40.236 39.000 -0.309 0.000 1.136 165 F HN 0.091 nan 8.300 nan 0.000 0.452 166 N N 2.539 121.278 118.700 0.065 0.000 2.422 166 N HA 0.147 4.886 4.740 -0.002 0.000 0.264 166 N C -0.758 174.757 175.510 0.008 0.000 1.063 166 N CA 0.002 52.982 53.050 -0.116 0.000 0.959 166 N CB 0.286 38.404 38.487 -0.615 0.000 1.087 166 N HN 0.641 nan 8.380 nan 0.000 0.483 167 E N 2.026 122.180 120.200 -0.077 0.000 2.273 167 E HA -0.170 4.179 4.350 -0.002 0.000 0.177 167 E C -1.737 174.690 176.600 -0.288 0.000 1.511 167 E CA 0.079 56.420 56.400 -0.098 0.000 0.675 167 E CB -0.596 29.152 29.700 0.081 0.000 1.094 167 E HN 0.682 nan 8.360 nan 0.000 0.348 168 P HA -0.199 nan 4.420 nan 0.000 0.217 168 P C 1.471 178.296 177.300 -0.792 0.000 1.148 168 P CA 1.027 63.572 63.100 -0.925 0.000 0.828 168 P CB 0.067 30.755 31.700 -1.687 0.000 0.783 169 I N -0.430 119.812 120.570 -0.547 0.000 2.286 169 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 169 I C 2.187 178.227 176.117 -0.128 0.000 1.115 169 I CA 1.501 62.749 61.300 -0.086 0.000 1.392 169 I CB -0.254 37.901 38.000 0.259 0.000 1.065 169 I HN -0.105 nan 8.210 nan 0.000 0.418 170 A N -0.172 122.446 122.820 -0.337 0.000 1.929 170 A HA -0.116 4.202 4.320 -0.002 0.000 0.216 170 A C 2.265 179.324 177.584 -0.875 0.000 1.176 170 A CA 1.522 53.158 52.037 -0.668 0.000 0.628 170 A CB -0.883 17.439 19.000 -1.131 0.000 0.816 170 A HN 0.326 nan 8.150 nan 0.000 0.444 171 V N -0.513 118.907 119.914 -0.823 0.000 2.287 171 V HA -0.358 3.761 4.120 -0.002 0.000 0.248 171 V C 2.666 178.678 176.094 -0.136 0.000 1.053 171 V CA 2.150 64.124 62.300 -0.543 0.000 1.027 171 V CB -1.216 30.345 31.823 -0.437 0.000 0.646 171 V HN 0.715 nan 8.190 nan 0.000 0.447 172 C N -0.177 119.036 119.300 -0.145 0.000 2.413 172 C HA -0.181 4.278 4.460 -0.002 0.000 0.276 172 C C 2.705 177.857 174.990 0.270 0.000 1.248 172 C CA 1.058 60.107 59.018 0.051 0.000 1.742 172 C CB -1.080 26.572 27.740 -0.145 0.000 2.017 172 C HN 0.539 nan 8.230 nan 0.000 0.481 173 K N 0.506 121.035 120.400 0.216 0.000 2.280 173 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 173 K C 2.118 178.797 176.600 0.131 0.000 1.047 173 K CA 1.353 57.775 56.287 0.224 0.000 0.942 173 K CB -0.395 32.230 32.500 0.209 0.000 0.739 173 K HN 0.631 nan 8.250 nan 0.000 0.457 174 G N -0.142 108.710 108.800 0.086 0.000 2.443 174 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 174 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 174 G C 1.026 175.817 174.900 -0.182 0.000 1.131 174 G CA 0.615 45.674 45.100 -0.068 0.000 0.775 174 G HN 0.279 nan 8.290 nan 0.000 0.547 175 Y N 0.908 121.229 120.300 0.035 0.000 2.436 175 Y HA 0.055 4.603 4.550 -0.002 0.000 0.288 175 Y C 3.054 178.982 175.900 0.046 0.000 1.112 175 Y CA 1.057 59.186 58.100 0.048 0.000 1.220 175 Y CB 0.400 38.909 38.460 0.082 0.000 1.073 175 Y HN 0.301 nan 8.280 nan 0.000 0.552 176 S N -0.052 115.770 115.700 0.204 0.000 2.468 176 S HA 0.058 4.527 4.470 -0.002 0.000 0.226 176 S C 1.164 175.765 174.600 0.002 0.000 1.051 176 S CA 0.586 58.851 58.200 0.108 0.000 0.943 176 S CB -0.470 62.808 63.200 0.129 0.000 0.810 176 S HN 0.476 nan 8.310 nan 0.000 0.509 177 I N -2.728 117.834 120.570 -0.014 0.000 3.817 177 I HA 0.511 4.680 4.170 -0.002 0.000 0.322 177 I C -0.332 175.751 176.117 -0.057 0.000 1.512 177 I CA -0.788 60.476 61.300 -0.060 0.000 1.066 177 I CB -0.001 37.936 38.000 -0.105 0.000 1.336 177 I HN -0.066 nan 8.210 nan 0.000 0.539 178 K N 1.077 121.452 120.400 -0.041 0.000 3.096 178 K HA -0.228 4.091 4.320 -0.002 0.000 0.266 178 K C 0.973 177.569 176.600 -0.006 0.000 1.043 178 K CA 0.631 56.912 56.287 -0.011 0.000 0.758 178 K CB -1.390 31.111 32.500 0.002 0.000 1.260 178 K HN 0.726 nan 8.250 nan 0.000 0.481 179 A N -0.625 122.077 122.820 -0.198 0.000 2.169 179 A HA 0.253 4.571 4.320 -0.002 0.000 0.210 179 A C 0.097 176.800 177.584 -1.468 0.000 1.168 179 A CA 0.772 52.443 52.037 -0.610 0.000 0.813 179 A CB 0.301 18.966 19.000 -0.559 0.000 0.861 179 A HN 0.339 nan 8.150 nan 0.000 0.481 180 Y N -2.767 117.163 120.300 -0.618 0.000 2.670 180 Y HA 0.568 5.116 4.550 -0.003 0.000 0.334 180 Y C 0.398 176.038 175.900 -0.432 0.000 1.185 180 Y CA -1.156 56.560 58.100 -0.640 0.000 1.053 180 Y CB 0.843 39.017 38.460 -0.477 0.000 1.298 180 Y HN 0.102 nan 8.280 nan 0.000 0.459 181 A N 2.441 124.886 122.820 -0.626 0.000 2.520 181 A HA 0.227 4.546 4.320 -0.002 0.000 0.235 181 A C -1.881 175.407 177.584 -0.492 0.000 1.065 181 A CA -0.680 50.905 52.037 -0.753 0.000 0.764 181 A CB -0.396 17.709 19.000 -1.493 0.000 1.002 181 A HN 0.524 nan 8.150 nan 0.000 0.502 182 P HA 0.033 nan 4.420 nan 0.000 0.255 182 P C 0.011 177.118 177.300 -0.322 0.000 1.301 182 P CA 0.021 62.856 63.100 -0.443 0.000 0.817 182 P CB -0.341 31.088 31.700 -0.451 0.000 1.259 183 N N -0.377 118.168 118.700 -0.259 0.000 2.780 183 N HA -0.131 4.608 4.740 -0.002 0.000 0.247 183 N C -0.941 174.500 175.510 -0.116 0.000 1.076 183 N CA 0.452 53.434 53.050 -0.113 0.000 0.688 183 N CB -1.888 36.556 38.487 -0.070 0.000 0.957 183 N HN 0.196 nan 8.380 nan 0.000 0.551 184 L N -0.416 120.724 121.223 -0.139 0.000 2.332 184 L HA 0.518 4.857 4.340 -0.002 0.000 0.269 184 L C 0.997 177.849 176.870 -0.030 0.000 1.016 184 L CA -0.892 53.902 54.840 -0.077 0.000 0.809 184 L CB 1.197 43.217 42.059 -0.066 0.000 1.280 184 L HN 0.091 nan 8.230 nan 0.000 0.447 185 N N 0.456 119.150 118.700 -0.011 0.000 2.644 185 N HA 0.281 5.020 4.740 -0.002 0.000 0.313 185 N C 0.347 175.860 175.510 0.005 0.000 1.863 185 N CA -0.008 53.036 53.050 -0.010 0.000 0.918 185 N CB 0.226 38.699 38.487 -0.024 0.000 1.320 185 N HN 0.533 nan 8.380 nan 0.000 0.490 186 L N 0.185 121.432 121.223 0.040 0.000 2.552 186 L HA 0.130 4.469 4.340 -0.002 0.000 0.227 186 L C 0.667 177.553 176.870 0.026 0.000 1.146 186 L CA 0.278 55.149 54.840 0.052 0.000 0.858 186 L CB -0.361 41.764 42.059 0.110 0.000 0.969 186 L HN 0.271 nan 8.230 nan 0.000 0.451 187 K N -1.274 119.121 120.400 -0.007 0.000 1.462 187 K HA -0.261 4.058 4.320 -0.002 0.000 0.669 187 K C 1.272 177.826 176.600 -0.077 0.000 1.902 187 K CA 1.025 57.276 56.287 -0.060 0.000 1.050 187 K CB -1.186 31.282 32.500 -0.053 0.000 1.861 187 K HN 0.220 nan 8.250 nan 0.000 0.563 188 T N -1.831 112.649 114.554 -0.124 0.000 2.833 188 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 188 T C 1.804 176.445 174.700 -0.099 0.000 1.054 188 T CA 2.087 64.059 62.100 -0.213 0.000 1.135 188 T CB -0.567 68.217 68.868 -0.141 0.000 0.869 188 T HN 0.537 nan 8.240 nan 0.000 0.466 189 T N 1.718 116.295 114.554 0.039 0.000 2.635 189 T HA -0.026 4.322 4.350 -0.002 0.000 0.267 189 T C 2.301 177.075 174.700 0.123 0.000 1.040 189 T CA 1.613 63.784 62.100 0.118 0.000 1.156 189 T CB -1.146 67.772 68.868 0.083 0.000 0.863 189 T HN 0.631 nan 8.240 nan 0.000 0.430 190 G N 0.145 109.004 108.800 0.099 0.000 2.408 190 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 190 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 190 G C 1.297 176.288 174.900 0.151 0.000 1.150 190 G CA 0.722 45.900 45.100 0.129 0.000 0.776 190 G HN 0.594 nan 8.290 nan 0.000 0.542 191 H N -0.551 118.503 119.070 -0.028 0.000 2.289 191 H HA -0.172 4.382 4.556 -0.002 0.000 0.296 191 H C 2.315 177.713 175.328 0.116 0.000 1.091 191 H CA 1.953 57.980 56.048 -0.035 0.000 1.274 191 H CB 0.057 29.620 29.762 -0.331 0.000 1.364 191 H HN 0.446 nan 8.280 nan 0.000 0.490 192 Y N 0.268 120.721 120.300 0.255 0.000 2.314 192 Y HA -0.098 4.450 4.550 -0.002 0.000 0.293 192 Y C 2.765 178.783 175.900 0.195 0.000 1.129 192 Y CA 0.362 58.590 58.100 0.214 0.000 1.201 192 Y CB -0.502 37.957 38.460 -0.002 0.000 0.999 192 Y HN 0.134 nan 8.280 nan 0.000 0.541 193 L N -0.673 120.701 121.223 0.252 0.000 2.046 193 L HA -0.229 4.109 4.340 -0.002 0.000 0.208 193 L C 2.643 179.595 176.870 0.137 0.000 1.077 193 L CA 1.261 56.202 54.840 0.169 0.000 0.747 193 L CB -0.766 41.359 42.059 0.111 0.000 0.896 193 L HN 0.233 nan 8.230 nan 0.000 0.432 194 A N 0.034 122.885 122.820 0.052 0.000 1.930 194 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 194 A C 2.382 179.935 177.584 -0.052 0.000 1.175 194 A CA 1.617 53.610 52.037 -0.073 0.000 0.627 194 A CB -1.154 17.710 19.000 -0.227 0.000 0.815 194 A HN 0.446 nan 8.150 nan 0.000 0.443 195 G N -1.509 107.341 108.800 0.082 0.000 2.402 195 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.216 195 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.216 195 G C 1.498 176.492 174.900 0.157 0.000 1.162 195 G CA 1.324 46.453 45.100 0.049 0.000 0.777 195 G HN 0.690 nan 8.290 nan 0.000 0.539 196 H N 0.537 119.720 119.070 0.188 0.000 2.321 196 H HA -0.037 4.518 4.556 -0.002 0.000 0.300 196 H C 2.781 178.174 175.328 0.110 0.000 1.087 196 H CA 2.116 58.274 56.048 0.183 0.000 1.319 196 H CB -0.129 29.705 29.762 0.121 0.000 1.379 196 H HN 0.277 nan 8.280 nan 0.000 0.501 197 T N 0.228 114.875 114.554 0.155 0.000 2.777 197 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 197 T C 1.910 176.604 174.700 -0.009 0.000 1.040 197 T CA 1.441 63.620 62.100 0.132 0.000 1.141 197 T CB -0.146 68.864 68.868 0.236 0.000 0.868 197 T HN 0.463 nan 8.240 nan 0.000 0.444 198 Q N 0.167 119.780 119.800 -0.312 0.000 2.124 198 Q HA -0.019 4.319 4.340 -0.002 0.000 0.202 198 Q C 2.319 177.898 176.000 -0.702 0.000 0.977 198 Q CA 0.913 56.129 55.803 -0.978 0.000 0.850 198 Q CB -0.222 27.636 28.738 -1.467 0.000 0.901 198 Q HN 0.354 nan 8.270 nan 0.000 0.429 199 L N 0.439 121.470 121.223 -0.320 0.000 2.017 199 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 199 L C 2.323 179.169 176.870 -0.041 0.000 1.073 199 L CA 1.320 56.080 54.840 -0.132 0.000 0.745 199 L CB -0.912 41.173 42.059 0.044 0.000 0.894 199 L HN 0.336 nan 8.230 nan 0.000 0.432 200 I N 0.185 120.743 120.570 -0.021 0.000 2.286 200 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 200 I C 2.815 178.995 176.117 0.106 0.000 1.115 200 I CA 1.362 62.684 61.300 0.037 0.000 1.392 200 I CB -1.279 36.751 38.000 0.051 0.000 1.065 200 I HN 0.141 nan 8.210 nan 0.000 0.418 201 A N 0.308 123.210 122.820 0.136 0.000 1.883 201 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 201 A C 2.398 180.210 177.584 0.379 0.000 1.186 201 A CA 1.893 54.120 52.037 0.317 0.000 0.624 201 A CB -1.183 18.015 19.000 0.331 0.000 0.822 201 A HN 0.536 nan 8.150 nan 0.000 0.444 202 H N -0.272 118.897 119.070 0.164 0.000 2.319 202 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 202 H C 2.289 177.713 175.328 0.160 0.000 1.092 202 H CA 2.052 58.224 56.048 0.207 0.000 1.302 202 H CB -0.520 29.249 29.762 0.013 0.000 1.373 202 H HN 0.402 nan 8.280 nan 0.000 0.497 203 G N 0.690 109.497 108.800 0.011 0.000 2.418 203 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 203 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 203 G C 1.918 176.831 174.900 0.020 0.000 1.158 203 G CA 0.712 45.781 45.100 -0.051 0.000 0.771 203 G HN 0.372 nan 8.290 nan 0.000 0.545 204 K N 0.511 120.962 120.400 0.086 0.000 2.057 204 K HA 0.037 4.355 4.320 -0.002 0.000 0.207 204 K C 2.952 179.627 176.600 0.126 0.000 1.049 204 K CA 1.020 57.375 56.287 0.113 0.000 0.931 204 K CB -0.216 32.375 32.500 0.151 0.000 0.714 204 K HN 0.271 nan 8.250 nan 0.000 0.440 205 A N 0.589 123.507 122.820 0.164 0.000 1.902 205 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 205 A C 2.055 179.714 177.584 0.126 0.000 1.181 205 A CA 1.244 53.367 52.037 0.143 0.000 0.623 205 A CB -0.763 18.343 19.000 0.177 0.000 0.818 205 A HN 0.416 nan 8.150 nan 0.000 0.443 206 Y N 0.336 120.570 120.300 -0.110 0.000 2.145 206 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 206 Y C 2.547 178.428 175.900 -0.032 0.000 1.145 206 Y CA 2.015 60.036 58.100 -0.132 0.000 1.148 206 Y CB -0.015 38.268 38.460 -0.294 0.000 0.981 206 Y HN 0.150 nan 8.280 nan 0.000 0.507 207 R N 0.159 120.757 120.500 0.164 0.000 2.092 207 R HA -0.132 4.207 4.340 -0.002 0.000 0.231 207 R C 2.328 178.635 176.300 0.012 0.000 1.119 207 R CA 0.979 57.134 56.100 0.092 0.000 0.970 207 R CB -1.313 29.036 30.300 0.081 0.000 0.864 207 R HN 0.419 nan 8.270 nan 0.000 0.440 208 L N 0.263 121.519 121.223 0.054 0.000 2.012 208 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 208 L C 2.085 178.989 176.870 0.057 0.000 1.073 208 L CA 1.903 56.791 54.840 0.081 0.000 0.748 208 L CB -0.825 41.336 42.059 0.171 0.000 0.891 208 L HN 0.109 nan 8.230 nan 0.000 0.431 209 Y N 1.286 121.475 120.300 -0.185 0.000 2.128 209 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 209 Y C 2.769 178.442 175.900 -0.378 0.000 1.154 209 Y CA 2.373 60.165 58.100 -0.513 0.000 1.149 209 Y CB -0.324 37.568 38.460 -0.947 0.000 0.976 209 Y HN 0.346 nan 8.280 nan 0.000 0.505 210 E N -0.216 119.778 120.200 -0.343 0.000 2.097 210 E HA -0.298 4.050 4.350 -0.002 0.000 0.196 210 E C 2.198 178.625 176.600 -0.287 0.000 1.000 210 E CA 1.704 57.908 56.400 -0.327 0.000 0.804 210 E CB -0.167 29.420 29.700 -0.188 0.000 0.740 210 E HN 0.657 nan 8.360 nan 0.000 0.454 211 E N -0.799 119.268 120.200 -0.222 0.000 2.076 211 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 211 E C 1.818 178.242 176.600 -0.293 0.000 0.979 211 E CA 0.875 57.154 56.400 -0.203 0.000 0.807 211 E CB 0.193 29.812 29.700 -0.135 0.000 0.761 211 E HN 0.260 nan 8.360 nan 0.000 0.454 212 M N -1.400 117.971 119.600 -0.381 0.000 2.421 212 M HA 0.159 4.637 4.480 -0.002 0.000 0.258 212 M C 0.473 176.145 176.300 -1.047 0.000 1.122 212 M CA 0.170 55.078 55.300 -0.653 0.000 1.078 212 M CB 0.761 32.958 32.600 -0.672 0.000 1.380 212 M HN 0.067 nan 8.290 nan 0.000 0.499 213 F N -0.754 118.882 119.950 -0.524 0.000 2.570 213 F HA 0.242 4.768 4.527 -0.002 0.000 0.290 213 F C 2.049 177.376 175.800 -0.790 0.000 0.910 213 F CA -0.041 57.588 58.000 -0.618 0.000 1.119 213 F CB -0.170 38.413 39.000 -0.694 0.000 0.922 213 F HN -0.198 nan 8.300 nan 0.000 0.703 214 K N 1.197 120.962 120.400 -1.058 0.000 2.074 214 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 214 K C -1.047 175.331 176.600 -0.370 0.000 1.048 214 K CA 1.937 57.733 56.287 -0.818 0.000 0.926 214 K CB -1.054 31.015 32.500 -0.719 0.000 0.713 214 K HN 0.096 nan 8.250 nan 0.000 0.444 215 P HA -0.152 nan 4.420 nan 0.000 0.217 215 P C 0.926 178.135 177.300 -0.152 0.000 1.148 215 P CA 1.861 64.840 63.100 -0.203 0.000 0.828 215 P CB 0.001 31.580 31.700 -0.201 0.000 0.783 216 T N -5.909 108.553 114.554 -0.153 0.000 2.990 216 T HA 0.135 4.484 4.350 -0.002 0.000 0.249 216 T C 1.692 176.365 174.700 -0.044 0.000 1.039 216 T CA 0.112 62.160 62.100 -0.086 0.000 1.036 216 T CB -0.334 68.489 68.868 -0.074 0.000 0.994 216 T HN 0.094 nan 8.240 nan 0.000 0.489 217 Q N 0.809 120.577 119.800 -0.054 0.000 2.373 217 Q HA 0.233 4.572 4.340 -0.002 0.000 0.210 217 Q C -0.024 176.005 176.000 0.049 0.000 0.913 217 Q CA -0.104 55.722 55.803 0.040 0.000 0.911 217 Q CB 0.292 29.110 28.738 0.134 0.000 1.040 217 Q HN 0.385 nan 8.270 nan 0.000 0.521 218 N N 0.682 119.375 118.700 -0.013 0.000 2.740 218 N HA -0.136 4.602 4.740 -0.002 0.000 0.248 218 N C -0.283 175.245 175.510 0.029 0.000 1.062 218 N CA 0.887 53.933 53.050 -0.006 0.000 0.704 218 N CB -1.300 37.175 38.487 -0.021 0.000 0.968 218 N HN 0.392 nan 8.380 nan 0.000 0.547 219 G N -0.377 108.524 108.800 0.168 0.000 2.642 219 G HA2 0.673 4.632 3.960 -0.002 0.000 0.291 219 G HA3 0.673 4.632 3.960 -0.002 0.000 0.291 219 G C -0.295 174.608 174.900 0.005 0.000 1.345 219 G CA -0.518 44.628 45.100 0.076 0.000 1.043 219 G HN 0.109 nan 8.290 nan 0.000 0.528 220 K N -0.748 119.563 120.400 -0.147 0.000 2.375 220 K HA 0.608 4.926 4.320 -0.002 0.000 0.249 220 K C -1.166 175.510 176.600 0.127 0.000 0.942 220 K CA -0.478 55.767 56.287 -0.070 0.000 0.806 220 K CB 2.755 35.077 32.500 -0.297 0.000 1.227 220 K HN 0.286 nan 8.250 nan 0.000 0.430 221 I N 0.722 121.384 120.570 0.153 0.000 2.608 221 I HA 0.367 4.535 4.170 -0.002 0.000 0.295 221 I C -0.360 175.742 176.117 -0.025 0.000 1.049 221 I CA -0.466 60.922 61.300 0.147 0.000 1.063 221 I CB 2.206 40.228 38.000 0.036 0.000 1.248 221 I HN 0.577 nan 8.210 nan 0.000 0.424 222 S N 5.128 120.724 115.700 -0.174 0.000 2.903 222 S HA 0.723 5.191 4.470 -0.002 0.000 0.314 222 S C -1.609 172.921 174.600 -0.116 0.000 1.177 222 S CA -0.578 57.383 58.200 -0.397 0.000 0.859 222 S CB 1.816 64.287 63.200 -1.214 0.000 1.265 222 S HN 0.546 nan 8.310 nan 0.000 0.584 223 I N 1.104 121.515 120.570 -0.265 0.000 2.569 223 I HA 0.503 4.671 4.170 -0.002 0.000 0.290 223 I C -1.112 174.859 176.117 -0.243 0.000 1.088 223 I CA -0.309 60.854 61.300 -0.228 0.000 1.047 223 I CB 2.099 39.801 38.000 -0.498 0.000 1.237 223 I HN 0.493 nan 8.210 nan 0.000 0.421 224 S N 8.082 123.702 115.700 -0.134 0.000 2.494 224 S HA 0.467 4.936 4.470 -0.002 0.000 0.312 224 S C -0.101 174.434 174.600 -0.109 0.000 1.121 224 S CA -0.339 57.807 58.200 -0.090 0.000 1.068 224 S CB -0.401 62.785 63.200 -0.022 0.000 1.141 224 S HN 0.350 nan 8.310 nan 0.000 0.527 225 I N 3.614 124.124 120.570 -0.100 0.000 2.342 225 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 225 I C 0.829 177.032 176.117 0.143 0.000 1.010 225 I CA -0.200 61.095 61.300 -0.008 0.000 1.308 225 I CB 1.113 39.144 38.000 0.051 0.000 1.400 225 I HN 0.553 nan 8.210 nan 0.000 0.488 226 S N 4.362 120.148 115.700 0.143 0.000 2.795 226 S HA 1.019 5.487 4.470 -0.002 0.000 0.308 226 S C -0.128 174.626 174.600 0.257 0.000 1.098 226 S CA -0.412 57.909 58.200 0.201 0.000 0.934 226 S CB 2.107 65.397 63.200 0.151 0.000 1.300 226 S HN 1.087 nan 8.310 nan 0.000 0.566 227 G N -1.037 107.916 108.800 0.254 0.000 2.317 227 G HA2 0.308 4.266 3.960 -0.002 0.000 0.445 227 G HA3 0.308 4.266 3.960 -0.002 0.000 0.445 227 G C -1.355 173.657 174.900 0.187 0.000 1.486 227 G CA -0.514 44.734 45.100 0.246 0.000 0.991 227 G HN 1.160 nan 8.290 nan 0.000 0.660 228 V N 1.276 121.244 119.914 0.091 0.000 2.572 228 V HA 0.430 4.549 4.120 -0.002 0.000 0.291 228 V C 0.579 176.368 176.094 -0.509 0.000 1.039 228 V CA -0.063 62.171 62.300 -0.111 0.000 1.055 228 V CB 0.983 32.795 31.823 -0.018 0.000 0.969 228 V HN 0.734 nan 8.190 nan 0.000 0.482 229 F N 6.045 125.762 119.950 -0.389 0.000 2.384 229 F HA 0.625 5.151 4.527 -0.002 0.000 0.338 229 F C -0.463 174.986 175.800 -0.585 0.000 1.103 229 F CA -1.008 56.731 58.000 -0.434 0.000 1.157 229 F CB 0.690 39.621 39.000 -0.115 0.000 1.167 229 F HN 0.303 nan 8.300 nan 0.000 0.529 230 F N 6.026 125.404 119.950 -0.954 0.000 2.495 230 F HA 0.601 5.127 4.527 -0.002 0.000 0.327 230 F C -0.230 175.057 175.800 -0.854 0.000 1.103 230 F CA -0.826 56.751 58.000 -0.704 0.000 0.949 230 F CB 1.670 40.318 39.000 -0.587 0.000 1.142 230 F HN 0.267 nan 8.300 nan 0.000 0.457 231 M N 4.405 123.882 119.600 -0.205 0.000 2.591 231 M HA 0.436 4.914 4.480 -0.002 0.000 0.306 231 M C -2.662 173.622 176.300 -0.028 0.000 1.190 231 M CA -2.009 53.228 55.300 -0.105 0.000 0.889 231 M CB 2.809 35.448 32.600 0.065 0.000 1.728 231 M HN 0.215 nan 8.290 nan 0.000 0.458 232 P HA 0.036 nan 4.420 nan 0.000 0.267 232 P C -0.406 176.893 177.300 -0.002 0.000 1.205 232 P CA 0.180 63.272 63.100 -0.015 0.000 0.765 232 P CB 0.933 32.635 31.700 0.002 0.000 0.828 233 K N 3.290 123.680 120.400 -0.017 0.000 2.032 233 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 233 K C 0.729 177.314 176.600 -0.024 0.000 1.048 233 K CA 1.192 57.462 56.287 -0.028 0.000 0.927 233 K CB -0.044 32.436 32.500 -0.033 0.000 0.712 233 K HN 0.352 nan 8.250 nan 0.000 0.441 234 N N -0.096 118.597 118.700 -0.011 0.000 2.501 234 N HA 0.157 4.895 4.740 -0.002 0.000 0.245 234 N C -0.154 175.360 175.510 0.007 0.000 0.974 234 N CA 0.044 53.091 53.050 -0.004 0.000 0.941 234 N CB 1.641 40.127 38.487 -0.002 0.000 1.122 234 N HN 0.223 nan 8.380 nan 0.000 0.507 235 A N 3.366 126.194 122.820 0.014 0.000 2.121 235 A HA -0.047 4.271 4.320 -0.002 0.000 0.218 235 A C 1.278 178.877 177.584 0.025 0.000 1.154 235 A CA 1.056 53.109 52.037 0.027 0.000 0.679 235 A CB -0.031 18.992 19.000 0.037 0.000 0.795 235 A HN 0.673 nan 8.150 nan 0.000 0.458 236 E N -0.043 120.168 120.200 0.018 0.000 2.474 236 E HA 0.066 4.415 4.350 -0.002 0.000 0.195 236 E C 0.194 176.803 176.600 0.015 0.000 1.039 236 E CA 0.148 56.559 56.400 0.017 0.000 0.881 236 E CB 0.078 29.786 29.700 0.014 0.000 0.970 236 E HN 0.368 nan 8.360 nan 0.000 0.486 237 S N 1.529 117.237 115.700 0.013 0.000 2.430 237 S HA 0.092 4.561 4.470 -0.002 0.000 0.289 237 S C 0.655 175.263 174.600 0.014 0.000 1.143 237 S CA -0.652 57.556 58.200 0.012 0.000 1.067 237 S CB 0.774 63.980 63.200 0.010 0.000 0.964 237 S HN -0.138 nan 8.310 nan 0.000 0.485 238 D N 4.069 124.478 120.400 0.014 0.000 2.149 238 D HA -0.110 4.528 4.640 -0.002 0.000 0.198 238 D C 1.159 177.468 176.300 0.016 0.000 0.990 238 D CA 1.300 55.310 54.000 0.017 0.000 0.839 238 D CB -0.064 40.745 40.800 0.016 0.000 0.948 238 D HN 0.636 nan 8.370 nan 0.000 0.460 239 D N 0.497 120.903 120.400 0.011 0.000 2.092 239 D HA -0.124 4.515 4.640 -0.002 0.000 0.193 239 D C 1.519 177.829 176.300 0.016 0.000 0.994 239 D CA 0.954 54.960 54.000 0.010 0.000 0.828 239 D CB -0.190 40.611 40.800 0.002 0.000 0.963 239 D HN 0.102 nan 8.370 nan 0.000 0.450 240 D N -0.341 120.068 120.400 0.014 0.000 2.144 240 D HA -0.053 4.585 4.640 -0.002 0.000 0.200 240 D C 2.213 178.507 176.300 -0.010 0.000 0.978 240 D CA 0.294 54.296 54.000 0.003 0.000 0.833 240 D CB -0.181 40.620 40.800 0.001 0.000 0.961 240 D HN 0.283 nan 8.370 nan 0.000 0.470 241 I N 0.864 121.437 120.570 0.006 0.000 2.226 241 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 241 I C 2.438 178.563 176.117 0.014 0.000 1.100 241 I CA 1.074 62.383 61.300 0.015 0.000 1.374 241 I CB -0.147 37.872 38.000 0.032 0.000 1.057 241 I HN 0.020 nan 8.210 nan 0.000 0.413 242 E N 0.602 120.812 120.200 0.017 0.000 2.077 242 E HA -0.221 4.127 4.350 -0.002 0.000 0.193 242 E C 2.066 178.652 176.600 -0.023 0.000 0.989 242 E CA 1.940 58.351 56.400 0.019 0.000 0.800 242 E CB 0.040 29.760 29.700 0.035 0.000 0.746 242 E HN 0.395 nan 8.360 nan 0.000 0.452 243 T N 0.674 115.203 114.554 -0.042 0.000 2.720 243 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 243 T C 1.852 176.430 174.700 -0.203 0.000 1.037 243 T CA 1.404 63.439 62.100 -0.108 0.000 1.144 243 T CB -0.321 68.517 68.868 -0.050 0.000 0.864 243 T HN 0.355 nan 8.240 nan 0.000 0.444 244 A N 1.318 124.041 122.820 -0.162 0.000 1.902 244 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 244 A C 2.205 179.695 177.584 -0.156 0.000 1.181 244 A CA 1.989 53.902 52.037 -0.208 0.000 0.623 244 A CB -0.593 18.320 19.000 -0.146 0.000 0.818 244 A HN 0.471 nan 8.150 nan 0.000 0.443 245 E N 0.143 120.322 120.200 -0.036 0.000 2.077 245 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 245 E C 2.154 178.793 176.600 0.065 0.000 0.989 245 E CA 1.659 58.113 56.400 0.089 0.000 0.800 245 E CB -0.279 29.513 29.700 0.153 0.000 0.746 245 E HN 0.571 nan 8.360 nan 0.000 0.452 246 R N -0.320 120.162 120.500 -0.029 0.000 2.073 246 R HA -0.111 4.227 4.340 -0.002 0.000 0.234 246 R C 2.208 178.500 176.300 -0.012 0.000 1.134 246 R CA 1.520 57.598 56.100 -0.037 0.000 0.952 246 R CB -0.449 29.695 30.300 -0.261 0.000 0.850 246 R HN 0.244 nan 8.270 nan 0.000 0.433 247 A N 0.770 123.415 122.820 -0.290 0.000 1.902 247 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 247 A C 1.774 179.322 177.584 -0.060 0.000 1.181 247 A CA 1.866 53.561 52.037 -0.570 0.000 0.623 247 A CB -0.728 17.304 19.000 -1.614 0.000 0.818 247 A HN 0.588 nan 8.150 nan 0.000 0.443 248 N N -0.733 117.957 118.700 -0.017 0.000 2.142 248 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 248 N C 1.979 177.539 175.510 0.083 0.000 1.023 248 N CA 1.195 54.208 53.050 -0.062 0.000 0.852 248 N CB -0.118 38.044 38.487 -0.541 0.000 0.998 248 N HN 0.417 nan 8.380 nan 0.000 0.424 249 Q N 0.217 120.152 119.800 0.224 0.000 2.084 249 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 249 Q C 1.768 177.931 176.000 0.271 0.000 0.978 249 Q CA 1.239 57.237 55.803 0.326 0.000 0.844 249 Q CB -0.385 28.514 28.738 0.267 0.000 0.898 249 Q HN 0.428 nan 8.270 nan 0.000 0.426 250 F N 1.038 121.063 119.950 0.125 0.000 2.216 250 F HA -0.189 4.337 4.527 -0.003 0.000 0.300 250 F C 2.462 178.433 175.800 0.285 0.000 1.085 250 F CA 1.416 59.485 58.000 0.115 0.000 1.326 250 F CB 0.037 39.076 39.000 0.065 0.000 1.027 250 F HN 0.135 nan 8.300 nan 0.000 0.497 251 E N 0.366 120.883 120.200 0.527 0.000 2.033 251 E HA -0.135 4.213 4.350 -0.002 0.000 0.189 251 E C 2.150 179.091 176.600 0.568 0.000 0.979 251 E CA 1.459 58.205 56.400 0.577 0.000 0.802 251 E CB 0.026 30.058 29.700 0.554 0.000 0.763 251 E HN 0.408 nan 8.360 nan 0.000 0.449 252 R N -2.007 118.777 120.500 0.473 0.000 2.412 252 R HA 0.299 4.637 4.340 -0.002 0.000 0.212 252 R C 2.221 178.873 176.300 0.587 0.000 0.878 252 R CA 0.575 56.988 56.100 0.521 0.000 1.022 252 R CB -0.333 30.235 30.300 0.447 0.000 1.265 252 R HN 0.126 nan 8.270 nan 0.000 0.620 253 G N 1.242 110.392 108.800 0.583 0.000 2.432 253 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.219 253 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.219 253 G C 0.882 176.095 174.900 0.522 0.000 1.135 253 G CA 0.521 46.009 45.100 0.647 0.000 0.767 253 G HN 0.400 nan 8.290 nan 0.000 0.550 254 W N 1.495 122.859 121.300 0.106 0.000 2.290 254 W HA -0.149 4.510 4.660 -0.002 0.000 0.318 254 W C 1.777 178.185 176.519 -0.185 0.000 1.248 254 W CA 1.459 58.708 57.345 -0.160 0.000 1.263 254 W CB -0.739 28.434 29.460 -0.478 0.000 1.147 254 W HN 0.233 nan 8.180 nan 0.000 0.494 255 F N -0.950 119.180 119.950 0.298 0.000 2.505 255 F HA 0.274 4.800 4.527 -0.002 0.000 0.289 255 F C 2.604 178.470 175.800 0.111 0.000 1.101 255 F CA 1.177 59.198 58.000 0.036 0.000 1.446 255 F CB -1.251 37.643 39.000 -0.177 0.000 1.123 255 F HN -0.112 nan 8.300 nan 0.000 0.564 256 G N -1.308 107.754 108.800 0.437 0.000 2.403 256 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 256 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 256 G C 1.398 176.571 174.900 0.455 0.000 1.154 256 G CA 0.780 46.129 45.100 0.414 0.000 0.784 256 G HN 0.392 nan 8.290 nan 0.000 0.538 257 H N 1.565 120.907 119.070 0.455 0.000 2.321 257 H HA -0.027 4.528 4.556 -0.002 0.000 0.300 257 H C 0.041 175.470 175.328 0.169 0.000 1.087 257 H CA 1.780 58.061 56.048 0.388 0.000 1.319 257 H CB -0.204 29.767 29.762 0.347 0.000 1.379 257 H HN 0.300 nan 8.280 nan 0.000 0.501 258 P HA -0.143 nan 4.420 nan 0.000 0.217 258 P C 1.425 178.602 177.300 -0.204 0.000 1.150 258 P CA 1.157 64.204 63.100 -0.089 0.000 0.832 258 P CB 0.146 31.713 31.700 -0.223 0.000 0.787 259 V N -2.476 117.301 119.914 -0.228 0.000 2.591 259 V HA -0.162 3.957 4.120 -0.002 0.000 0.249 259 V C 1.773 177.455 176.094 -0.686 0.000 1.053 259 V CA 1.723 63.714 62.300 -0.515 0.000 1.068 259 V CB -1.028 30.365 31.823 -0.716 0.000 0.689 259 V HN 0.087 nan 8.190 nan 0.000 0.462 260 Y N -0.387 119.812 120.300 -0.168 0.000 2.539 260 Y HA 0.205 4.754 4.550 -0.002 0.000 0.284 260 Y C 2.289 178.133 175.900 -0.093 0.000 1.134 260 Y CA 0.476 58.497 58.100 -0.132 0.000 1.251 260 Y CB 0.246 38.605 38.460 -0.169 0.000 1.260 260 Y HN 0.019 nan 8.280 nan 0.000 0.528 261 K N -0.530 119.863 120.400 -0.011 0.000 2.370 261 K HA 0.391 4.710 4.320 -0.002 0.000 0.194 261 K C -0.001 176.532 176.600 -0.111 0.000 1.070 261 K CA 0.579 56.775 56.287 -0.151 0.000 0.998 261 K CB 1.177 33.361 32.500 -0.528 0.000 0.911 261 K HN 0.251 nan 8.250 nan 0.000 0.533 262 G N 2.834 111.595 108.800 -0.065 0.000 3.355 262 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.686 262 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.686 262 G C -0.819 174.164 174.900 0.138 0.000 1.097 262 G CA -0.410 44.677 45.100 -0.021 0.000 0.881 262 G HN 0.199 nan 8.290 nan 0.000 0.550 263 D N -0.601 119.787 120.400 -0.019 0.000 9.948 263 D HA -0.176 4.462 4.640 -0.002 0.000 0.354 263 D C 0.281 176.698 176.300 0.195 0.000 2.964 263 D CA 0.883 54.916 54.000 0.054 0.000 2.324 263 D CB -0.519 40.373 40.800 0.153 0.000 1.175 263 D HN 0.778 nan 8.370 nan 0.000 1.063 264 Y N 0.032 120.509 120.300 0.296 0.000 2.357 264 Y HA 0.307 4.856 4.550 -0.003 0.000 0.340 264 Y C -1.161 174.565 175.900 -0.290 0.000 1.260 264 Y CA -1.215 56.954 58.100 0.116 0.000 1.425 264 Y CB -0.281 38.227 38.460 0.080 0.000 1.326 264 Y HN 0.123 nan 8.280 nan 0.000 0.580 265 P HA 0.001 nan 4.420 nan 0.000 0.264 265 P C -2.074 175.089 177.300 -0.228 0.000 1.193 265 P CA -0.768 62.058 63.100 -0.456 0.000 0.763 265 P CB 0.399 32.033 31.700 -0.111 0.000 0.810 266 P HA -0.195 nan 4.420 nan 0.000 0.216 266 P C 1.389 178.702 177.300 0.022 0.000 1.150 266 P CA 0.985 64.067 63.100 -0.031 0.000 0.843 266 P CB -0.188 31.523 31.700 0.019 0.000 0.787 267 I N -1.905 118.689 120.570 0.039 0.000 2.394 267 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 267 I C 2.138 178.326 176.117 0.119 0.000 1.136 267 I CA 1.487 62.874 61.300 0.145 0.000 1.425 267 I CB -0.528 37.556 38.000 0.140 0.000 1.079 267 I HN -0.132 nan 8.210 nan 0.000 0.425 268 M N -0.525 118.960 119.600 -0.192 0.000 2.132 268 M HA -0.206 4.272 4.480 -0.002 0.000 0.263 268 M C 2.192 178.354 176.300 -0.231 0.000 1.065 268 M CA 1.583 56.563 55.300 -0.534 0.000 1.122 268 M CB -0.361 31.725 32.600 -0.857 0.000 1.365 268 M HN 0.070 nan 8.290 nan 0.000 0.411 269 K N 0.364 120.685 120.400 -0.132 0.000 2.032 269 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 269 K C 2.034 178.637 176.600 0.005 0.000 1.048 269 K CA 1.464 57.710 56.287 -0.069 0.000 0.927 269 K CB -0.307 32.187 32.500 -0.009 0.000 0.712 269 K HN 0.262 nan 8.250 nan 0.000 0.441 270 K N 0.210 120.658 120.400 0.081 0.000 2.009 270 K HA -0.203 4.116 4.320 -0.002 0.000 0.210 270 K C 1.913 178.561 176.600 0.079 0.000 1.049 270 K CA 1.818 58.157 56.287 0.086 0.000 0.929 270 K CB -0.157 32.438 32.500 0.159 0.000 0.714 270 K HN 0.164 nan 8.250 nan 0.000 0.440 271 W N 0.425 121.772 121.300 0.079 0.000 2.409 271 W HA -0.065 4.593 4.660 -0.002 0.000 0.299 271 W C 2.102 178.684 176.519 0.105 0.000 1.203 271 W CA 0.490 57.920 57.345 0.143 0.000 1.298 271 W CB -0.499 29.145 29.460 0.307 0.000 1.127 271 W HN -0.112 nan 8.180 nan 0.000 0.528 272 V N 0.313 120.384 119.914 0.261 0.000 2.358 272 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 272 V C 1.754 177.842 176.094 -0.010 0.000 1.047 272 V CA 2.115 64.455 62.300 0.066 0.000 1.035 272 V CB -0.878 30.802 31.823 -0.239 0.000 0.658 272 V HN 0.011 nan 8.190 nan 0.000 0.452 273 D N -0.295 120.085 120.400 -0.032 0.000 2.117 273 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 273 D C 2.179 178.454 176.300 -0.042 0.000 0.987 273 D CA 1.441 55.417 54.000 -0.039 0.000 0.829 273 D CB -0.223 40.556 40.800 -0.034 0.000 0.961 273 D HN 0.446 nan 8.370 nan 0.000 0.460 274 Q N 0.831 120.594 119.800 -0.061 0.000 2.079 274 Q HA -0.094 4.244 4.340 -0.002 0.000 0.200 274 Q C 1.733 177.689 176.000 -0.074 0.000 0.974 274 Q CA 1.405 57.147 55.803 -0.103 0.000 0.840 274 Q CB 0.045 28.656 28.738 -0.212 0.000 0.898 274 Q HN -0.034 nan 8.270 nan 0.000 0.430 275 K N -0.045 120.338 120.400 -0.029 0.000 2.103 275 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 275 K C 2.232 178.821 176.600 -0.017 0.000 1.048 275 K CA 1.400 57.686 56.287 -0.003 0.000 0.930 275 K CB -0.452 32.085 32.500 0.061 0.000 0.716 275 K HN 0.176 nan 8.250 nan 0.000 0.444 276 S N 1.275 116.964 115.700 -0.019 0.000 2.368 276 S HA -0.137 4.331 4.470 -0.002 0.000 0.225 276 S C 1.954 176.519 174.600 -0.059 0.000 1.030 276 S CA 1.281 59.458 58.200 -0.040 0.000 0.999 276 S CB -0.080 63.096 63.200 -0.039 0.000 0.844 276 S HN 0.353 nan 8.310 nan 0.000 0.459 277 K N 1.307 121.675 120.400 -0.054 0.000 2.026 277 K HA -0.151 4.167 4.320 -0.002 0.000 0.208 277 K C 1.917 178.483 176.600 -0.057 0.000 1.048 277 K CA 1.502 57.756 56.287 -0.056 0.000 0.929 277 K CB -0.141 32.327 32.500 -0.054 0.000 0.713 277 K HN 0.366 nan 8.250 nan 0.000 0.439 278 E N 0.365 120.532 120.200 -0.056 0.000 2.160 278 E HA -0.188 4.160 4.350 -0.002 0.000 0.195 278 E C 1.569 178.139 176.600 -0.050 0.000 0.991 278 E CA 1.340 57.710 56.400 -0.051 0.000 0.810 278 E CB 0.070 29.741 29.700 -0.048 0.000 0.742 278 E HN 0.433 nan 8.360 nan 0.000 0.466 279 E N -0.628 119.540 120.200 -0.054 0.000 2.482 279 E HA 0.014 4.363 4.350 -0.002 0.000 0.196 279 E C 0.903 177.458 176.600 -0.075 0.000 1.047 279 E CA 0.289 56.653 56.400 -0.060 0.000 0.869 279 E CB 0.337 30.001 29.700 -0.061 0.000 0.836 279 E HN 0.362 nan 8.360 nan 0.000 0.520 280 G N 1.512 110.265 108.800 -0.077 0.000 2.147 280 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.244 280 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.244 280 G C 0.112 174.938 174.900 -0.124 0.000 1.005 280 G CA -0.070 44.979 45.100 -0.085 0.000 0.713 280 G HN 0.151 nan 8.290 nan 0.000 0.515 281 L N 0.556 121.687 121.223 -0.153 0.000 2.417 281 L HA 0.299 4.638 4.340 -0.002 0.000 0.268 281 L C 0.199 176.907 176.870 -0.271 0.000 1.158 281 L CA -1.444 53.241 54.840 -0.258 0.000 0.819 281 L CB 0.800 42.690 42.059 -0.281 0.000 1.112 281 L HN 0.018 nan 8.230 nan 0.000 0.458 282 P HA -0.049 nan 4.420 nan 0.000 0.229 282 P C -0.822 176.468 177.300 -0.016 0.000 1.160 282 P CA 0.754 63.709 63.100 -0.241 0.000 0.777 282 P CB 0.134 31.644 31.700 -0.317 0.000 0.814 283 W N -2.019 119.268 121.300 -0.021 0.000 3.075 283 W HA 0.616 5.274 4.660 -0.003 0.000 0.334 283 W C -0.734 175.762 176.519 -0.038 0.000 1.243 283 W CA -1.304 56.023 57.345 -0.030 0.000 1.170 283 W CB 0.065 29.506 29.460 -0.031 0.000 1.452 283 W HN -0.364 nan 8.180 nan 0.000 0.572 284 S N 1.044 116.867 115.700 0.206 0.000 2.568 284 S HA 0.082 4.550 4.470 -0.002 0.000 0.282 284 S C 1.048 175.720 174.600 0.118 0.000 1.338 284 S CA 0.024 58.269 58.200 0.075 0.000 1.045 284 S CB 0.726 63.932 63.200 0.010 0.000 0.873 284 S HN 0.609 nan 8.310 nan 0.000 0.516 285 K N 1.875 122.295 120.400 0.034 0.000 2.283 285 K HA -0.025 4.293 4.320 -0.002 0.000 0.202 285 K C 0.293 176.875 176.600 -0.029 0.000 1.048 285 K CA 0.472 56.817 56.287 0.097 0.000 0.948 285 K CB -0.169 32.448 32.500 0.195 0.000 0.742 285 K HN 0.426 nan 8.250 nan 0.000 0.458 286 L N 2.398 123.450 121.223 -0.285 0.000 2.283 286 L HA 0.226 4.565 4.340 -0.002 0.000 0.287 286 L C -2.576 174.128 176.870 -0.278 0.000 1.073 286 L CA -2.414 52.129 54.840 -0.497 0.000 0.822 286 L CB 0.594 42.243 42.059 -0.683 0.000 1.186 286 L HN -0.174 nan 8.230 nan 0.000 0.436 287 P HA 0.109 nan 4.420 nan 0.000 0.269 287 P C -1.323 175.775 177.300 -0.337 0.000 1.215 287 P CA -0.053 62.783 63.100 -0.441 0.000 0.780 287 P CB 0.383 31.484 31.700 -0.999 0.000 0.898 288 K N 1.975 122.236 120.400 -0.233 0.000 2.240 288 K HA 0.358 4.677 4.320 -0.002 0.000 0.271 288 K C -0.403 176.202 176.600 0.010 0.000 1.018 288 K CA -0.482 55.770 56.287 -0.058 0.000 0.874 288 K CB 0.394 32.888 32.500 -0.010 0.000 1.098 288 K HN 0.284 nan 8.250 nan 0.000 0.458 289 F N 1.630 121.701 119.950 0.203 0.000 2.518 289 F HA -0.016 4.510 4.527 -0.002 0.000 0.359 289 F C 1.710 177.552 175.800 0.069 0.000 1.118 289 F CA -0.136 57.948 58.000 0.139 0.000 1.287 289 F CB 0.357 39.366 39.000 0.015 0.000 1.132 289 F HN 0.500 nan 8.300 nan 0.000 0.587 290 T N -0.533 114.181 114.554 0.266 0.000 2.788 290 T HA 0.152 4.501 4.350 -0.002 0.000 0.287 290 T C 1.296 176.062 174.700 0.111 0.000 1.007 290 T CA -0.752 61.434 62.100 0.144 0.000 1.005 290 T CB 0.928 69.857 68.868 0.102 0.000 1.012 290 T HN 0.743 nan 8.240 nan 0.000 0.530 291 K N 0.263 120.703 120.400 0.066 0.000 2.032 291 K HA -0.203 4.115 4.320 -0.002 0.000 0.209 291 K C 1.508 178.114 176.600 0.010 0.000 1.048 291 K CA 2.046 58.354 56.287 0.035 0.000 0.927 291 K CB -0.363 32.152 32.500 0.026 0.000 0.712 291 K HN 0.623 nan 8.250 nan 0.000 0.441 292 D N 0.632 121.042 120.400 0.016 0.000 2.144 292 D HA -0.136 4.502 4.640 -0.002 0.000 0.199 292 D C 1.728 178.016 176.300 -0.019 0.000 0.984 292 D CA 1.188 55.188 54.000 0.000 0.000 0.834 292 D CB -0.055 40.752 40.800 0.012 0.000 0.955 292 D HN 0.398 nan 8.370 nan 0.000 0.465 293 E N 0.053 120.255 120.200 0.002 0.000 2.106 293 E HA -0.080 4.268 4.350 -0.002 0.000 0.192 293 E C 2.302 178.764 176.600 -0.230 0.000 0.984 293 E CA 0.333 56.706 56.400 -0.045 0.000 0.806 293 E CB 0.020 29.793 29.700 0.120 0.000 0.750 293 E HN 0.293 nan 8.360 nan 0.000 0.458 294 I N 1.227 121.674 120.570 -0.206 0.000 2.208 294 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 294 I C 2.568 178.554 176.117 -0.219 0.000 1.097 294 I CA 1.213 62.337 61.300 -0.294 0.000 1.363 294 I CB -0.178 37.740 38.000 -0.135 0.000 1.051 294 I HN 0.020 nan 8.210 nan 0.000 0.413 295 K N 0.969 121.291 120.400 -0.130 0.000 2.057 295 K HA -0.215 4.103 4.320 -0.002 0.000 0.206 295 K C 2.221 178.752 176.600 -0.115 0.000 1.050 295 K CA 1.251 57.477 56.287 -0.102 0.000 0.935 295 K CB -0.123 32.342 32.500 -0.059 0.000 0.715 295 K HN 0.127 nan 8.250 nan 0.000 0.439 296 L N 1.209 122.364 121.223 -0.114 0.000 2.013 296 L HA -0.198 4.140 4.340 -0.002 0.000 0.212 296 L C 1.945 178.724 176.870 -0.152 0.000 1.073 296 L CA 1.662 56.442 54.840 -0.100 0.000 0.753 296 L CB -0.199 41.813 42.059 -0.078 0.000 0.890 296 L HN 0.224 nan 8.230 nan 0.000 0.432 297 L N -0.865 120.217 121.223 -0.235 0.000 2.209 297 L HA -0.029 4.309 4.340 -0.002 0.000 0.207 297 L C 1.216 177.905 176.870 -0.301 0.000 1.094 297 L CA 0.222 54.893 54.840 -0.281 0.000 0.790 297 L CB -0.130 41.677 42.059 -0.419 0.000 0.932 297 L HN 0.127 nan 8.230 nan 0.000 0.447 298 K N 0.414 120.654 120.400 -0.266 0.000 2.412 298 K HA 0.197 4.516 4.320 -0.002 0.000 0.284 298 K C 0.645 177.096 176.600 -0.249 0.000 1.046 298 K CA 0.825 56.969 56.287 -0.239 0.000 0.999 298 K CB 0.248 32.650 32.500 -0.164 0.000 0.941 298 K HN 0.240 nan 8.250 nan 0.000 0.474 299 G N 2.783 111.393 108.800 -0.317 0.000 2.144 299 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 299 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 299 G C 0.250 174.802 174.900 -0.580 0.000 0.988 299 G CA 0.309 45.217 45.100 -0.320 0.000 0.659 299 G HN 0.724 nan 8.290 nan 0.000 0.522 300 T N -2.286 111.807 114.554 -0.769 0.000 3.268 300 T HA 0.724 5.073 4.350 -0.002 0.000 0.244 300 T C 0.350 174.503 174.700 -0.911 0.000 0.915 300 T CA 0.825 62.111 62.100 -1.357 0.000 0.935 300 T CB 0.836 69.215 68.868 -0.815 0.000 1.110 300 T HN 1.810 nan 8.240 nan 0.000 0.573 301 A N 0.432 122.856 122.820 -0.660 0.000 2.456 301 A HA 0.571 4.889 4.320 -0.002 0.000 0.288 301 A C 0.142 177.684 177.584 -0.069 0.000 1.042 301 A CA -0.769 51.075 52.037 -0.321 0.000 0.738 301 A CB 1.155 19.874 19.000 -0.469 0.000 1.266 301 A HN 0.213 nan 8.150 nan 0.000 0.407 302 D N 0.972 121.408 120.400 0.061 0.000 2.348 302 D HA 0.209 4.848 4.640 -0.002 0.000 0.211 302 D C 0.024 176.524 176.300 0.334 0.000 0.998 302 D CA 1.520 55.644 54.000 0.205 0.000 0.873 302 D CB 0.035 40.988 40.800 0.254 0.000 0.925 302 D HN 0.584 nan 8.370 nan 0.000 0.524 303 F N -2.118 117.928 119.950 0.160 0.000 2.713 303 F HA 0.421 4.947 4.527 -0.002 0.000 0.311 303 F C -1.337 174.604 175.800 0.235 0.000 1.141 303 F CA -1.789 56.327 58.000 0.192 0.000 0.939 303 F CB 0.950 40.068 39.000 0.196 0.000 1.325 303 F HN -0.306 nan 8.300 nan 0.000 0.453 304 Y N 1.955 122.373 120.300 0.197 0.000 2.336 304 Y HA 0.688 5.236 4.550 -0.003 0.000 0.335 304 Y C -0.331 175.664 175.900 0.158 0.000 1.046 304 Y CA -0.569 57.566 58.100 0.059 0.000 1.198 304 Y CB 1.097 39.506 38.460 -0.084 0.000 1.182 304 Y HN 0.943 nan 8.280 nan 0.000 0.502 305 A N 7.338 130.071 122.820 -0.146 0.000 2.258 305 A HA 0.555 4.874 4.320 -0.002 0.000 0.316 305 A C -1.854 175.790 177.584 0.100 0.000 1.279 305 A CA -0.655 51.438 52.037 0.093 0.000 0.876 305 A CB 0.512 19.519 19.000 0.012 0.000 1.170 305 A HN 0.711 nan 8.150 nan 0.000 0.520 306 L N 2.992 124.386 121.223 0.285 0.000 2.313 306 L HA 0.595 4.933 4.340 -0.002 0.000 0.283 306 L C -1.025 175.961 176.870 0.193 0.000 1.013 306 L CA -0.388 54.639 54.840 0.313 0.000 0.816 306 L CB 1.393 43.657 42.059 0.343 0.000 1.236 306 L HN 0.599 nan 8.230 nan 0.000 0.419 307 N N 2.843 121.645 118.700 0.169 0.000 2.430 307 N HA 0.493 5.232 4.740 -0.002 0.000 0.292 307 N C -1.444 174.172 175.510 0.176 0.000 1.051 307 N CA -0.299 52.821 53.050 0.116 0.000 0.917 307 N CB 1.035 39.593 38.487 0.119 0.000 1.164 307 N HN 0.701 nan 8.380 nan 0.000 0.484 308 H N 0.604 119.607 119.070 -0.110 0.000 3.029 308 H HA 0.347 4.902 4.556 -0.003 0.000 0.358 308 H C -0.972 174.190 175.328 -0.276 0.000 1.129 308 H CA -0.410 55.620 56.048 -0.030 0.000 1.230 308 H CB 0.640 30.445 29.762 0.073 0.000 1.827 308 H HN 0.572 nan 8.280 nan 0.000 0.530 309 Y N 1.652 121.596 120.300 -0.592 0.000 2.912 309 Y HA 0.405 4.953 4.550 -0.003 0.000 0.250 309 Y C 0.789 176.560 175.900 -0.215 0.000 1.073 309 Y CA 0.540 58.493 58.100 -0.245 0.000 1.275 309 Y CB 0.879 39.295 38.460 -0.073 0.000 1.470 309 Y HN 0.526 nan 8.280 nan 0.000 0.447 310 S N -1.335 114.275 115.700 -0.151 0.000 2.688 310 S HA 0.780 5.248 4.470 -0.002 0.000 0.275 310 S C -1.305 173.360 174.600 0.108 0.000 1.175 310 S CA -0.487 57.760 58.200 0.079 0.000 0.818 310 S CB 1.410 64.692 63.200 0.138 0.000 1.157 310 S HN 0.012 nan 8.310 nan 0.000 0.482 311 S N 0.490 116.230 115.700 0.067 0.000 2.588 311 S HA 0.800 5.269 4.470 -0.002 0.000 0.275 311 S C -1.531 173.133 174.600 0.106 0.000 1.130 311 S CA -0.931 57.307 58.200 0.063 0.000 0.855 311 S CB 1.578 64.836 63.200 0.096 0.000 1.116 311 S HN 0.594 nan 8.310 nan 0.000 0.472 312 R N 0.709 121.327 120.500 0.196 0.000 2.774 312 R HA 0.540 4.878 4.340 -0.002 0.000 0.272 312 R C -1.263 175.258 176.300 0.369 0.000 1.000 312 R CA -0.735 55.603 56.100 0.397 0.000 0.906 312 R CB 0.976 31.452 30.300 0.294 0.000 1.227 312 R HN 0.568 nan 8.270 nan 0.000 0.468 313 L N 1.494 122.891 121.223 0.291 0.000 2.418 313 L HA 0.573 4.911 4.340 -0.002 0.000 0.265 313 L C 0.438 177.324 176.870 0.027 0.000 1.143 313 L CA -0.856 54.054 54.840 0.115 0.000 0.809 313 L CB 1.104 43.160 42.059 -0.004 0.000 1.124 313 L HN 0.387 nan 8.230 nan 0.000 0.456 314 V N -1.034 118.857 119.914 -0.039 0.000 3.007 314 V HA 0.856 4.975 4.120 -0.002 0.000 0.311 314 V C -0.627 175.424 176.094 -0.072 0.000 1.120 314 V CA -0.353 61.882 62.300 -0.109 0.000 0.980 314 V CB 1.981 33.620 31.823 -0.307 0.000 1.033 314 V HN 0.808 nan 8.190 nan 0.000 0.429 315 T N 1.906 116.431 114.554 -0.049 0.000 2.843 315 T HA 0.575 4.923 4.350 -0.002 0.000 0.302 315 T C -1.187 173.534 174.700 0.035 0.000 1.232 315 T CA -0.441 61.662 62.100 0.005 0.000 1.009 315 T CB 1.469 70.346 68.868 0.014 0.000 1.254 315 T HN 1.086 nan 8.240 nan 0.000 0.504 316 F N 2.157 122.081 119.950 -0.043 0.000 2.607 316 F HA 0.495 5.021 4.527 -0.002 0.000 0.374 316 F C 0.744 176.525 175.800 -0.033 0.000 1.104 316 F CA 1.843 59.824 58.000 -0.031 0.000 1.296 316 F CB -0.167 38.833 39.000 0.001 0.000 1.085 316 F HN 0.888 nan 8.300 nan 0.000 0.584 317 G N 2.809 111.071 108.800 -0.896 0.000 2.367 317 G HA2 0.331 4.289 3.960 -0.002 0.000 0.272 317 G HA3 0.331 4.289 3.960 -0.002 0.000 0.272 317 G C -1.703 172.863 174.900 -0.557 0.000 1.271 317 G CA -0.469 44.229 45.100 -0.670 0.000 0.893 317 G HN 0.732 nan 8.290 nan 0.000 0.485 318 S N 0.151 115.637 115.700 -0.357 0.000 2.594 318 S HA 0.565 5.034 4.470 -0.002 0.000 0.296 318 S C -1.635 172.829 174.600 -0.227 0.000 1.124 318 S CA -0.566 57.457 58.200 -0.296 0.000 1.011 318 S CB 1.563 64.632 63.200 -0.220 0.000 1.016 318 S HN 0.590 nan 8.310 nan 0.000 0.485 319 D N 3.917 124.173 120.400 -0.239 0.000 2.233 319 D HA 0.342 4.981 4.640 -0.002 0.000 0.240 319 D C -1.423 174.833 176.300 -0.073 0.000 1.074 319 D CA -1.891 52.024 54.000 -0.142 0.000 0.838 319 D CB 1.917 42.634 40.800 -0.138 0.000 1.124 319 D HN 0.269 nan 8.370 nan 0.000 0.475 320 P HA -0.086 nan 4.420 nan 0.000 0.223 320 P C 0.366 177.665 177.300 -0.002 0.000 1.151 320 P CA 0.222 63.308 63.100 -0.023 0.000 0.787 320 P CB 0.333 32.026 31.700 -0.011 0.000 0.788 321 N N 1.642 120.378 118.700 0.060 0.000 2.411 321 N HA 0.054 4.792 4.740 -0.002 0.000 0.259 321 N C -1.425 174.062 175.510 -0.037 0.000 1.103 321 N CA -2.001 51.078 53.050 0.049 0.000 0.954 321 N CB 0.896 39.486 38.487 0.173 0.000 1.085 321 N HN -0.010 nan 8.380 nan 0.000 0.485 322 P HA -0.033 nan 4.420 nan 0.000 0.234 322 P C 0.194 177.362 177.300 -0.220 0.000 1.167 322 P CA 0.757 63.768 63.100 -0.148 0.000 0.763 322 P CB 0.348 31.970 31.700 -0.130 0.000 0.835 323 N N -0.802 117.704 118.700 -0.323 0.000 2.443 323 N HA -0.061 4.678 4.740 -0.002 0.000 0.184 323 N C -0.156 175.040 175.510 -0.523 0.000 1.037 323 N CA 0.712 53.482 53.050 -0.466 0.000 0.896 323 N CB -0.417 37.678 38.487 -0.654 0.000 0.959 323 N HN 0.141 nan 8.380 nan 0.000 0.442 324 F N 0.688 120.627 119.950 -0.019 0.000 2.404 324 F HA 0.268 4.794 4.527 -0.003 0.000 0.354 324 F C 0.495 176.121 175.800 -0.289 0.000 1.122 324 F CA -1.662 56.292 58.000 -0.077 0.000 1.080 324 F CB 0.371 39.262 39.000 -0.182 0.000 1.131 324 F HN -0.121 nan 8.300 nan 0.000 0.471 325 N N 6.085 124.759 118.700 -0.043 0.000 2.434 325 N HA 0.041 4.780 4.740 -0.002 0.000 0.268 325 N C -1.526 173.778 175.510 -0.344 0.000 1.256 325 N CA -1.456 51.495 53.050 -0.165 0.000 0.914 325 N CB 1.013 39.501 38.487 0.002 0.000 1.088 325 N HN 0.242 nan 8.380 nan 0.000 0.478 326 P HA -0.045 nan 4.420 nan 0.000 0.223 326 P C 0.234 177.397 177.300 -0.228 0.000 1.151 326 P CA 0.729 63.660 63.100 -0.283 0.000 0.787 326 P CB 0.481 32.064 31.700 -0.195 0.000 0.788 327 D N 0.277 120.575 120.400 -0.170 0.000 2.310 327 D HA -0.043 4.595 4.640 -0.002 0.000 0.212 327 D C 1.761 177.913 176.300 -0.247 0.000 0.965 327 D CA 0.976 54.943 54.000 -0.055 0.000 0.879 327 D CB -0.274 40.632 40.800 0.177 0.000 0.921 327 D HN 0.192 nan 8.370 nan 0.000 0.510 328 A N -0.258 122.141 122.820 -0.701 0.000 2.308 328 A HA 0.160 4.479 4.320 -0.002 0.000 0.217 328 A C 0.841 178.108 177.584 -0.528 0.000 1.216 328 A CA 0.065 51.530 52.037 -0.954 0.000 0.864 328 A CB 0.176 18.478 19.000 -1.163 0.000 0.902 328 A HN -0.041 nan 8.150 nan 0.000 0.499 329 S N -0.710 114.765 115.700 -0.375 0.000 3.524 329 S HA -0.189 4.279 4.470 -0.002 0.000 0.377 329 S C -0.408 173.951 174.600 -0.402 0.000 0.949 329 S CA 1.255 59.238 58.200 -0.362 0.000 1.264 329 S CB -2.237 60.911 63.200 -0.087 0.000 0.918 329 S HN 1.200 nan 8.310 nan 0.000 0.517 330 Y N -2.399 117.633 120.300 -0.445 0.000 2.499 330 Y HA 0.849 5.398 4.550 -0.002 0.000 0.347 330 Y C -0.383 175.290 175.900 -0.377 0.000 0.987 330 Y CA -1.553 56.294 58.100 -0.421 0.000 1.044 330 Y CB 1.416 39.585 38.460 -0.485 0.000 1.245 330 Y HN 0.097 nan 8.280 nan 0.000 0.461 331 V N 3.406 123.204 119.914 -0.193 0.000 2.513 331 V HA 0.651 4.770 4.120 -0.002 0.000 0.299 331 V C -0.231 175.784 176.094 -0.131 0.000 1.035 331 V CA -0.066 62.114 62.300 -0.200 0.000 0.889 331 V CB 1.713 33.434 31.823 -0.170 0.000 0.988 331 V HN 1.159 nan 8.190 nan 0.000 0.440 332 T N 3.454 117.889 114.554 -0.198 0.000 2.918 332 T HA 0.819 5.168 4.350 -0.002 0.000 0.283 332 T C -0.075 174.579 174.700 -0.077 0.000 1.001 332 T CA 0.013 62.002 62.100 -0.185 0.000 1.041 332 T CB 1.508 70.114 68.868 -0.437 0.000 1.028 332 T HN 1.290 nan 8.240 nan 0.000 0.511 333 S N -0.144 115.544 115.700 -0.020 0.000 2.625 333 S HA 0.671 5.139 4.470 -0.002 0.000 0.271 333 S C -1.284 173.343 174.600 0.044 0.000 1.161 333 S CA -0.961 57.239 58.200 -0.001 0.000 0.820 333 S CB 1.272 64.446 63.200 -0.042 0.000 1.137 333 S HN 0.795 nan 8.310 nan 0.000 0.470 334 V N 1.906 121.830 119.914 0.017 0.000 2.409 334 V HA 0.419 4.537 4.120 -0.002 0.000 0.291 334 V C -0.230 175.668 176.094 -0.326 0.000 1.020 334 V CA -0.704 61.610 62.300 0.024 0.000 0.848 334 V CB 1.460 33.416 31.823 0.222 0.000 0.990 334 V HN 1.012 nan 8.190 nan 0.000 0.430 335 D N 3.909 123.694 120.400 -1.025 0.000 2.493 335 D HA -0.046 4.593 4.640 -0.002 0.000 0.240 335 D C 1.519 177.478 176.300 -0.568 0.000 1.142 335 D CA 0.292 53.680 54.000 -1.020 0.000 0.872 335 D CB 1.156 40.868 40.800 -1.813 0.000 1.173 335 D HN 0.850 nan 8.370 nan 0.000 0.467 336 E N 3.338 123.361 120.200 -0.296 0.000 2.171 336 E HA -0.272 4.076 4.350 -0.002 0.000 0.197 336 E C 1.522 178.080 176.600 -0.070 0.000 0.997 336 E CA 1.366 57.691 56.400 -0.125 0.000 0.810 336 E CB -0.249 29.402 29.700 -0.082 0.000 0.738 336 E HN 0.446 nan 8.360 nan 0.000 0.467 337 A N 1.003 123.744 122.820 -0.132 0.000 2.070 337 A HA -0.128 4.190 4.320 -0.002 0.000 0.220 337 A C 1.476 179.194 177.584 0.225 0.000 1.159 337 A CA 1.086 53.136 52.037 0.022 0.000 0.656 337 A CB -0.817 18.198 19.000 0.025 0.000 0.800 337 A HN 0.489 nan 8.150 nan 0.000 0.453 338 W N -0.565 120.784 121.300 0.082 0.000 3.003 338 W HA 0.381 5.040 4.660 -0.002 0.000 0.257 338 W C 0.191 176.776 176.519 0.110 0.000 1.308 338 W CA -0.506 56.902 57.345 0.106 0.000 1.529 338 W CB -0.943 28.590 29.460 0.121 0.000 1.115 338 W HN 0.078 nan 8.180 nan 0.000 0.659 339 L N 1.119 122.506 121.223 0.273 0.000 2.334 339 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 339 L C -0.067 176.892 176.870 0.149 0.000 1.036 339 L CA -0.690 54.267 54.840 0.197 0.000 0.807 339 L CB 1.152 43.294 42.059 0.139 0.000 1.231 339 L HN -0.470 nan 8.230 nan 0.000 0.438 340 K N 1.845 122.327 120.400 0.136 0.000 2.395 340 K HA 0.449 4.767 4.320 -0.002 0.000 0.247 340 K C -2.424 174.231 176.600 0.091 0.000 0.973 340 K CA -1.441 54.912 56.287 0.109 0.000 0.828 340 K CB 1.236 33.806 32.500 0.116 0.000 1.272 340 K HN 0.229 nan 8.250 nan 0.000 0.439 341 P HA 0.116 nan 4.420 nan 0.000 0.237 341 P C -1.517 175.821 177.300 0.064 0.000 1.788 341 P CA -0.126 63.012 63.100 0.063 0.000 1.061 341 P CB -0.568 31.163 31.700 0.053 0.000 1.967 342 N N -1.315 117.428 118.700 0.072 0.000 3.339 342 N HA 0.172 4.911 4.740 -0.002 0.000 0.275 342 N C -1.135 174.421 175.510 0.076 0.000 1.514 342 N CA -1.053 52.039 53.050 0.070 0.000 0.879 342 N CB 0.546 39.077 38.487 0.074 0.000 1.557 342 N HN -0.148 nan 8.380 nan 0.000 0.524 343 E N 0.003 120.246 120.200 0.073 0.000 2.414 343 E HA 0.110 4.459 4.350 -0.002 0.000 0.263 343 E C -0.372 176.283 176.600 0.092 0.000 1.000 343 E CA 0.330 56.776 56.400 0.077 0.000 0.914 343 E CB 0.266 30.007 29.700 0.069 0.000 0.948 343 E HN 0.370 nan 8.360 nan 0.000 0.444 344 T N 5.594 120.206 114.554 0.096 0.000 2.870 344 T HA 0.134 4.482 4.350 -0.002 0.000 0.300 344 T C -1.786 172.974 174.700 0.100 0.000 0.989 344 T CA -1.233 60.935 62.100 0.112 0.000 1.139 344 T CB 0.278 69.214 68.868 0.114 0.000 0.920 344 T HN 0.363 nan 8.240 nan 0.000 0.537 345 P HA 0.053 nan 4.420 nan 0.000 0.272 345 P C 0.392 177.702 177.300 0.016 0.000 1.230 345 P CA -0.517 62.615 63.100 0.053 0.000 0.788 345 P CB 0.734 32.507 31.700 0.123 0.000 0.949 346 Y N 1.367 121.526 120.300 -0.234 0.000 2.114 346 Y HA -0.116 4.433 4.550 -0.002 0.000 0.282 346 Y C 1.023 176.813 175.900 -0.183 0.000 1.165 346 Y CA 1.584 59.529 58.100 -0.259 0.000 1.148 346 Y CB 0.154 38.368 38.460 -0.411 0.000 0.972 346 Y HN 0.108 nan 8.280 nan 0.000 0.504 347 I N 2.002 122.494 120.570 -0.130 0.000 2.330 347 I HA 0.171 4.339 4.170 -0.002 0.000 0.289 347 I C -0.449 175.754 176.117 0.143 0.000 1.001 347 I CA -0.938 60.348 61.300 -0.024 0.000 1.193 347 I CB 0.673 38.677 38.000 0.007 0.000 1.345 347 I HN 0.031 nan 8.210 nan 0.000 0.461 348 I N 8.429 129.107 120.570 0.179 0.000 2.452 348 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 348 I C -1.978 174.328 176.117 0.315 0.000 1.079 348 I CA -1.467 59.981 61.300 0.247 0.000 1.387 348 I CB 0.555 38.687 38.000 0.220 0.000 1.404 348 I HN 0.217 nan 8.210 nan 0.000 0.522 349 P HA 0.069 nan 4.420 nan 0.000 0.270 349 P C -0.625 176.724 177.300 0.082 0.000 1.242 349 P CA 0.082 63.454 63.100 0.455 0.000 0.768 349 P CB 0.515 32.480 31.700 0.443 0.000 0.820 350 V N 6.783 126.704 119.914 0.012 0.000 2.462 350 V HA 0.144 4.263 4.120 -0.002 0.000 0.257 350 V C -1.432 174.394 176.094 -0.447 0.000 0.944 350 V CA -1.090 60.956 62.300 -0.422 0.000 0.903 350 V CB 1.281 32.623 31.823 -0.802 0.000 1.128 350 V HN 0.458 nan 8.190 nan 0.000 0.486 351 P HA -0.169 nan 4.420 nan 0.000 0.218 351 P C 1.452 178.441 177.300 -0.519 0.000 1.148 351 P CA 1.190 63.684 63.100 -1.012 0.000 0.822 351 P CB 0.782 32.117 31.700 -0.607 0.000 0.784 352 E N 0.503 120.543 120.200 -0.268 0.000 2.160 352 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 352 E C 2.255 178.793 176.600 -0.102 0.000 0.991 352 E CA 1.693 58.021 56.400 -0.120 0.000 0.810 352 E CB -1.309 28.393 29.700 0.003 0.000 0.742 352 E HN 0.205 nan 8.360 nan 0.000 0.466 353 G N 0.555 109.291 108.800 -0.107 0.000 2.422 353 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 353 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 353 G C 1.462 176.190 174.900 -0.287 0.000 1.146 353 G CA 0.914 46.014 45.100 0.001 0.000 0.769 353 G HN 0.355 nan 8.290 nan 0.000 0.547 354 L N 0.607 121.642 121.223 -0.314 0.000 2.056 354 L HA 0.119 4.457 4.340 -0.002 0.000 0.207 354 L C 2.698 179.366 176.870 -0.337 0.000 1.078 354 L CA 2.081 56.665 54.840 -0.427 0.000 0.749 354 L CB -0.679 41.274 42.059 -0.176 0.000 0.901 354 L HN 0.238 nan 8.230 nan 0.000 0.433 355 R N -0.293 120.066 120.500 -0.234 0.000 2.083 355 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 355 R C 2.301 178.499 176.300 -0.171 0.000 1.137 355 R CA 2.059 58.066 56.100 -0.155 0.000 0.951 355 R CB -0.152 30.090 30.300 -0.096 0.000 0.851 355 R HN 0.374 nan 8.270 nan 0.000 0.434 356 K N 0.126 120.416 120.400 -0.184 0.000 2.148 356 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 356 K C 2.027 178.398 176.600 -0.382 0.000 1.050 356 K CA 1.006 57.217 56.287 -0.126 0.000 0.942 356 K CB -0.183 32.388 32.500 0.117 0.000 0.724 356 K HN 0.119 nan 8.250 nan 0.000 0.446 357 L N 1.429 122.084 121.223 -0.947 0.000 2.056 357 L HA -0.124 4.214 4.340 -0.002 0.000 0.207 357 L C 1.778 178.442 176.870 -0.344 0.000 1.078 357 L CA 1.523 55.730 54.840 -1.056 0.000 0.749 357 L CB -0.355 40.959 42.059 -1.241 0.000 0.901 357 L HN 0.106 nan 8.230 nan 0.000 0.433 358 L N -0.888 120.168 121.223 -0.278 0.000 2.042 358 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 358 L C 2.523 179.338 176.870 -0.092 0.000 1.076 358 L CA 1.569 56.322 54.840 -0.144 0.000 0.749 358 L CB -0.519 41.476 42.059 -0.106 0.000 0.893 358 L HN 0.285 nan 8.230 nan 0.000 0.432 359 I N -1.642 118.884 120.570 -0.074 0.000 2.226 359 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 359 I C 2.388 178.507 176.117 0.003 0.000 1.100 359 I CA 1.513 62.794 61.300 -0.033 0.000 1.374 359 I CB -0.352 37.645 38.000 -0.005 0.000 1.057 359 I HN 0.371 nan 8.210 nan 0.000 0.413 360 W N 1.599 122.832 121.300 -0.112 0.000 2.335 360 W HA -0.216 4.442 4.660 -0.003 0.000 0.311 360 W C 2.248 178.688 176.519 -0.131 0.000 1.213 360 W CA 1.613 58.924 57.345 -0.057 0.000 1.274 360 W CB -0.230 29.272 29.460 0.070 0.000 1.148 360 W HN -0.018 nan 8.180 nan 0.000 0.498 361 L N 0.583 121.858 121.223 0.087 0.000 2.056 361 L HA -0.226 4.112 4.340 -0.002 0.000 0.207 361 L C 2.660 179.391 176.870 -0.231 0.000 1.078 361 L CA 1.830 56.609 54.840 -0.102 0.000 0.749 361 L CB -1.104 40.852 42.059 -0.172 0.000 0.901 361 L HN -0.041 nan 8.230 nan 0.000 0.433 362 K N 0.424 120.720 120.400 -0.173 0.000 2.020 362 K HA -0.229 4.090 4.320 -0.002 0.000 0.212 362 K C 1.890 178.369 176.600 -0.202 0.000 1.050 362 K CA 1.987 58.184 56.287 -0.150 0.000 0.929 362 K CB -0.046 32.389 32.500 -0.108 0.000 0.714 362 K HN 0.288 nan 8.250 nan 0.000 0.443 363 N N 0.793 119.335 118.700 -0.263 0.000 2.216 363 N HA -0.148 4.590 4.740 -0.002 0.000 0.183 363 N C 1.701 176.949 175.510 -0.436 0.000 1.017 363 N CA 1.196 54.070 53.050 -0.294 0.000 0.861 363 N CB -0.183 38.144 38.487 -0.267 0.000 0.986 363 N HN 0.346 nan 8.380 nan 0.000 0.428 364 E N -0.091 119.668 120.200 -0.736 0.000 2.107 364 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 364 E C 0.327 176.424 176.600 -0.838 0.000 0.982 364 E CA 1.189 56.978 56.400 -1.019 0.000 0.809 364 E CB -0.045 28.570 29.700 -1.808 0.000 0.756 364 E HN 0.389 nan 8.360 nan 0.000 0.459 365 Y N -1.179 118.938 120.300 -0.305 0.000 2.612 365 Y HA 0.425 4.974 4.550 -0.003 0.000 0.250 365 Y C 0.979 176.785 175.900 -0.156 0.000 1.175 365 Y CA -0.128 57.833 58.100 -0.232 0.000 1.205 365 Y CB 1.037 39.280 38.460 -0.362 0.000 1.201 365 Y HN 0.127 nan 8.280 nan 0.000 0.532 366 G N 1.561 110.327 108.800 -0.055 0.000 2.225 366 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.264 366 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.264 366 G C 0.176 175.066 174.900 -0.017 0.000 1.060 366 G CA 0.204 45.285 45.100 -0.031 0.000 0.833 366 G HN 0.459 nan 8.290 nan 0.000 0.498 367 N N -1.285 117.390 118.700 -0.042 0.000 2.696 367 N HA -0.120 4.618 4.740 -0.002 0.000 0.256 367 N C -1.380 174.134 175.510 0.007 0.000 1.031 367 N CA 1.219 54.250 53.050 -0.031 0.000 0.730 367 N CB -0.298 38.171 38.487 -0.031 0.000 0.894 367 N HN 0.626 nan 8.380 nan 0.000 0.544 368 P HA 0.002 nan 4.420 nan 0.000 0.272 368 P C -0.240 177.122 177.300 0.103 0.000 1.223 368 P CA 0.055 63.201 63.100 0.076 0.000 0.784 368 P CB 0.543 32.288 31.700 0.075 0.000 0.923 369 Q N 0.828 120.717 119.800 0.148 0.000 2.263 369 Q HA 0.152 4.490 4.340 -0.002 0.000 0.289 369 Q C -0.259 175.889 176.000 0.247 0.000 1.061 369 Q CA 0.470 56.375 55.803 0.169 0.000 0.927 369 Q CB 0.122 28.970 28.738 0.183 0.000 1.154 369 Q HN 0.407 nan 8.270 nan 0.000 0.378 370 L N 4.316 125.659 121.223 0.201 0.000 2.381 370 L HA 0.444 4.782 4.340 -0.002 0.000 0.274 370 L C -1.696 175.299 176.870 0.208 0.000 0.988 370 L CA -0.969 54.024 54.840 0.255 0.000 0.824 370 L CB 1.272 43.426 42.059 0.160 0.000 1.263 370 L HN 0.493 nan 8.230 nan 0.000 0.410 371 L N 6.316 127.706 121.223 0.277 0.000 2.287 371 L HA 0.526 4.864 4.340 -0.002 0.000 0.287 371 L C -0.593 176.389 176.870 0.187 0.000 1.022 371 L CA -0.050 54.868 54.840 0.129 0.000 0.814 371 L CB 1.349 43.422 42.059 0.024 0.000 1.217 371 L HN 0.499 nan 8.230 nan 0.000 0.420 372 I N 5.130 125.792 120.570 0.153 0.000 2.406 372 I HA 0.070 4.239 4.170 -0.002 0.000 0.293 372 I C 1.115 177.279 176.117 0.079 0.000 1.101 372 I CA 0.185 61.569 61.300 0.140 0.000 1.334 372 I CB 0.640 38.740 38.000 0.167 0.000 1.421 372 I HN 0.798 nan 8.210 nan 0.000 0.513 373 T N 1.439 116.060 114.554 0.111 0.000 3.081 373 T HA 0.201 4.549 4.350 -0.002 0.000 0.255 373 T C 0.509 175.276 174.700 0.111 0.000 1.113 373 T CA 0.216 62.394 62.100 0.130 0.000 1.082 373 T CB 0.041 68.999 68.868 0.149 0.000 0.939 373 T HN 0.564 nan 8.240 nan 0.000 0.506 374 E N 0.499 120.717 120.200 0.029 0.000 2.354 374 E HA 0.557 4.905 4.350 -0.002 0.000 0.283 374 E C -1.651 174.810 176.600 -0.231 0.000 0.938 374 E CA -0.822 55.574 56.400 -0.008 0.000 0.777 374 E CB 1.832 31.568 29.700 0.060 0.000 1.222 374 E HN 0.186 nan 8.360 nan 0.000 0.423 375 N N 0.849 119.394 118.700 -0.258 0.000 2.446 375 N HA 0.695 5.433 4.740 -0.002 0.000 0.272 375 N C -1.389 174.140 175.510 0.033 0.000 1.127 375 N CA -0.160 52.712 53.050 -0.296 0.000 0.896 375 N CB 2.235 40.685 38.487 -0.061 0.000 1.658 375 N HN 0.652 nan 8.380 nan 0.000 0.483 376 G N 0.535 109.447 108.800 0.188 0.000 2.349 376 G HA2 0.367 4.325 3.960 -0.002 0.000 0.294 376 G HA3 0.367 4.325 3.960 -0.002 0.000 0.294 376 G C -2.551 172.510 174.900 0.269 0.000 1.380 376 G CA -0.676 44.676 45.100 0.420 0.000 0.811 376 G HN 0.520 nan 8.290 nan 0.000 0.519 377 Y N -0.098 120.221 120.300 0.031 0.000 2.433 377 Y HA 0.647 5.196 4.550 -0.002 0.000 0.337 377 Y C 0.079 175.632 175.900 -0.579 0.000 1.026 377 Y CA -0.185 57.657 58.100 -0.430 0.000 1.037 377 Y CB 2.189 40.216 38.460 -0.721 0.000 1.245 377 Y HN 0.959 nan 8.280 nan 0.000 0.443 378 G N 3.860 111.776 108.800 -1.473 0.000 2.461 378 G HA2 0.558 4.517 3.960 -0.002 0.000 0.323 378 G HA3 0.558 4.517 3.960 -0.002 0.000 0.323 378 G C -1.649 172.698 174.900 -0.921 0.000 1.229 378 G CA -0.509 43.646 45.100 -1.576 0.000 0.941 378 G HN 0.749 nan 8.290 nan 0.000 0.477 379 D N -0.753 119.371 120.400 -0.460 0.000 2.958 379 D HA 0.269 4.908 4.640 -0.002 0.000 0.306 379 D C 0.643 176.917 176.300 -0.044 0.000 1.226 379 D CA -0.368 53.504 54.000 -0.212 0.000 1.032 379 D CB 0.445 41.230 40.800 -0.024 0.000 1.400 379 D HN 0.320 nan 8.370 nan 0.000 0.587 380 D N -1.273 119.112 120.400 -0.025 0.000 2.363 380 D HA 0.134 4.773 4.640 -0.002 0.000 0.220 380 D C 1.500 177.656 176.300 -0.240 0.000 0.994 380 D CA 0.963 54.954 54.000 -0.015 0.000 0.890 380 D CB -0.243 40.541 40.800 -0.026 0.000 0.906 380 D HN 0.970 nan 8.370 nan 0.000 0.530 381 G N 0.452 109.083 108.800 -0.281 0.000 2.159 381 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.227 381 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.227 381 G C 0.170 174.903 174.900 -0.277 0.000 0.986 381 G CA 0.188 44.992 45.100 -0.494 0.000 0.651 381 G HN 0.684 nan 8.290 nan 0.000 0.523 382 Q N 1.011 120.698 119.800 -0.189 0.000 2.369 382 Q HA 0.248 4.587 4.340 -0.002 0.000 0.295 382 Q C 1.398 177.308 176.000 -0.150 0.000 1.075 382 Q CA 0.263 55.970 55.803 -0.159 0.000 0.941 382 Q CB 0.695 29.341 28.738 -0.154 0.000 1.260 382 Q HN 0.460 nan 8.270 nan 0.000 0.417 383 L N 0.668 121.805 121.223 -0.142 0.000 2.156 383 L HA -0.069 4.269 4.340 -0.002 0.000 0.208 383 L C 0.359 177.133 176.870 -0.160 0.000 1.095 383 L CA 0.820 55.590 54.840 -0.116 0.000 0.770 383 L CB -0.107 41.899 42.059 -0.089 0.000 0.914 383 L HN 0.542 nan 8.230 nan 0.000 0.439 384 D N 1.240 121.458 120.400 -0.303 0.000 2.619 384 D HA 0.040 4.678 4.640 -0.002 0.000 0.224 384 D C -0.137 175.658 176.300 -0.841 0.000 1.133 384 D CA 0.020 53.598 54.000 -0.703 0.000 1.017 384 D CB 0.029 40.299 40.800 -0.884 0.000 1.077 384 D HN 0.243 nan 8.370 nan 0.000 0.503 385 D N 0.420 120.603 120.400 -0.362 0.000 2.713 385 D HA -0.043 4.596 4.640 -0.002 0.000 0.229 385 D C 0.735 177.056 176.300 0.036 0.000 1.136 385 D CA -0.545 53.373 54.000 -0.138 0.000 1.010 385 D CB -0.303 40.491 40.800 -0.010 0.000 1.084 385 D HN 0.031 nan 8.370 nan 0.000 0.495 386 F N 0.789 120.731 119.950 -0.013 0.000 2.259 386 F HA 0.023 4.548 4.527 -0.004 0.000 0.298 386 F C 2.078 177.825 175.800 -0.089 0.000 1.088 386 F CA 0.211 58.182 58.000 -0.048 0.000 1.358 386 F CB -0.582 38.400 39.000 -0.031 0.000 1.040 386 F HN 0.207 nan 8.300 nan 0.000 0.505 387 E N 0.276 120.522 120.200 0.076 0.000 2.106 387 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 387 E C 2.189 178.563 176.600 -0.377 0.000 0.984 387 E CA 0.943 57.276 56.400 -0.113 0.000 0.806 387 E CB -0.152 29.511 29.700 -0.061 0.000 0.750 387 E HN 0.326 nan 8.360 nan 0.000 0.458 388 K N 1.092 121.367 120.400 -0.208 0.000 2.026 388 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 388 K C 2.119 178.704 176.600 -0.026 0.000 1.048 388 K CA 1.026 57.239 56.287 -0.122 0.000 0.929 388 K CB -0.075 32.507 32.500 0.136 0.000 0.713 388 K HN 0.060 nan 8.250 nan 0.000 0.439 389 I N 1.051 121.607 120.570 -0.024 0.000 2.163 389 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 389 I C 2.216 178.204 176.117 -0.215 0.000 1.085 389 I CA 1.401 62.591 61.300 -0.184 0.000 1.347 389 I CB -0.232 37.614 38.000 -0.257 0.000 1.044 389 I HN 0.174 nan 8.210 nan 0.000 0.408 390 S N -0.164 115.460 115.700 -0.125 0.000 2.368 390 S HA -0.251 4.218 4.470 -0.002 0.000 0.225 390 S C 1.902 176.514 174.600 0.021 0.000 1.030 390 S CA 1.334 59.490 58.200 -0.073 0.000 0.999 390 S CB -0.604 62.569 63.200 -0.045 0.000 0.844 390 S HN 0.464 nan 8.310 nan 0.000 0.459 391 Y N 2.440 122.662 120.300 -0.130 0.000 2.097 391 Y HA -0.164 4.384 4.550 -0.003 0.000 0.282 391 Y C 1.980 177.967 175.900 0.145 0.000 1.152 391 Y CA 1.461 59.554 58.100 -0.012 0.000 1.136 391 Y CB -0.420 37.906 38.460 -0.223 0.000 0.975 391 Y HN 0.116 nan 8.280 nan 0.000 0.498 392 L N 0.477 121.907 121.223 0.346 0.000 2.012 392 L HA -0.265 4.073 4.340 -0.002 0.000 0.210 392 L C 2.648 179.696 176.870 0.297 0.000 1.073 392 L CA 2.029 57.089 54.840 0.367 0.000 0.748 392 L CB -0.711 41.590 42.059 0.404 0.000 0.891 392 L HN 0.202 nan 8.230 nan 0.000 0.431 393 K N 0.271 120.798 120.400 0.212 0.000 2.032 393 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 393 K C 1.937 178.637 176.600 0.166 0.000 1.048 393 K CA 1.880 58.300 56.287 0.221 0.000 0.927 393 K CB -0.017 32.523 32.500 0.067 0.000 0.712 393 K HN 0.275 nan 8.250 nan 0.000 0.441 394 N N -0.183 118.589 118.700 0.119 0.000 2.188 394 N HA -0.136 4.602 4.740 -0.002 0.000 0.184 394 N C 1.657 177.199 175.510 0.054 0.000 1.018 394 N CA 1.180 54.271 53.050 0.068 0.000 0.858 394 N CB -0.410 38.096 38.487 0.032 0.000 0.989 394 N HN 0.268 nan 8.380 nan 0.000 0.426 395 Y N 1.120 121.369 120.300 -0.085 0.000 2.314 395 Y HA 0.090 4.638 4.550 -0.003 0.000 0.293 395 Y C 2.215 178.165 175.900 0.083 0.000 1.129 395 Y CA 0.451 58.531 58.100 -0.033 0.000 1.201 395 Y CB -0.430 37.977 38.460 -0.089 0.000 0.999 395 Y HN -0.019 nan 8.280 nan 0.000 0.541 396 L N -0.371 120.993 121.223 0.234 0.000 2.046 396 L HA -0.255 4.084 4.340 -0.002 0.000 0.208 396 L C 2.092 179.098 176.870 0.227 0.000 1.077 396 L CA 1.203 56.182 54.840 0.231 0.000 0.747 396 L CB -0.491 41.714 42.059 0.243 0.000 0.896 396 L HN 0.219 nan 8.230 nan 0.000 0.432 397 N N 0.100 118.887 118.700 0.145 0.000 2.188 397 N HA -0.132 4.607 4.740 -0.002 0.000 0.184 397 N C 1.856 177.399 175.510 0.055 0.000 1.018 397 N CA 1.437 54.537 53.050 0.083 0.000 0.858 397 N CB -0.189 38.338 38.487 0.068 0.000 0.989 397 N HN 0.312 nan 8.380 nan 0.000 0.426 398 A N 0.341 123.173 122.820 0.021 0.000 1.933 398 A HA -0.117 4.201 4.320 -0.002 0.000 0.218 398 A C 2.362 179.946 177.584 -0.001 0.000 1.175 398 A CA 1.902 53.922 52.037 -0.028 0.000 0.628 398 A CB -0.986 17.931 19.000 -0.139 0.000 0.814 398 A HN 0.283 nan 8.150 nan 0.000 0.444 399 T N 0.476 115.073 114.554 0.072 0.000 2.708 399 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 399 T C 1.806 176.496 174.700 -0.017 0.000 1.037 399 T CA 1.485 63.650 62.100 0.109 0.000 1.146 399 T CB -0.383 68.672 68.868 0.312 0.000 0.865 399 T HN 0.370 nan 8.240 nan 0.000 0.435 400 L N 0.639 121.801 121.223 -0.102 0.000 2.083 400 L HA -0.159 4.179 4.340 -0.002 0.000 0.209 400 L C 2.891 179.632 176.870 -0.215 0.000 1.083 400 L CA 1.376 56.068 54.840 -0.248 0.000 0.752 400 L CB -0.555 41.357 42.059 -0.244 0.000 0.899 400 L HN 0.322 nan 8.230 nan 0.000 0.433 401 Q N -0.377 119.383 119.800 -0.068 0.000 2.050 401 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 401 Q C 2.457 178.378 176.000 -0.132 0.000 0.980 401 Q CA 1.766 57.534 55.803 -0.058 0.000 0.840 401 Q CB -0.329 28.443 28.738 0.056 0.000 0.898 401 Q HN 0.567 nan 8.270 nan 0.000 0.424 402 A N 0.575 123.328 122.820 -0.112 0.000 1.908 402 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 402 A C 2.046 179.517 177.584 -0.189 0.000 1.181 402 A CA 1.588 53.555 52.037 -0.118 0.000 0.627 402 A CB -0.504 18.445 19.000 -0.086 0.000 0.818 402 A HN 0.305 nan 8.150 nan 0.000 0.445 403 M N -2.376 117.050 119.600 -0.291 0.000 2.077 403 M HA -0.121 4.358 4.480 -0.002 0.000 0.261 403 M C 2.037 177.952 176.300 -0.643 0.000 1.070 403 M CA 1.700 56.694 55.300 -0.511 0.000 1.125 403 M CB -0.380 31.767 32.600 -0.756 0.000 1.339 403 M HN 0.530 nan 8.290 nan 0.000 0.409 404 Y N -0.413 119.670 120.300 -0.362 0.000 2.476 404 Y HA 0.027 4.576 4.550 -0.002 0.000 0.283 404 Y C 2.123 177.845 175.900 -0.297 0.000 1.109 404 Y CA 0.648 58.503 58.100 -0.408 0.000 1.246 404 Y CB -0.163 37.864 38.460 -0.722 0.000 1.068 404 Y HN 0.255 nan 8.280 nan 0.000 0.552 405 E N -0.280 119.825 120.200 -0.158 0.000 2.140 405 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 405 E C 0.479 177.049 176.600 -0.049 0.000 0.973 405 E CA 1.285 57.653 56.400 -0.054 0.000 0.829 405 E CB 0.027 29.723 29.700 -0.007 0.000 0.781 405 E HN 0.408 nan 8.360 nan 0.000 0.466 406 D N -0.648 119.703 120.400 -0.082 0.000 2.431 406 D HA 0.079 4.718 4.640 -0.002 0.000 0.213 406 D C -0.467 175.783 176.300 -0.082 0.000 1.130 406 D CA -0.046 53.914 54.000 -0.066 0.000 0.834 406 D CB 0.596 41.363 40.800 -0.056 0.000 0.985 406 D HN -0.150 nan 8.370 nan 0.000 0.504 407 K N -0.495 119.836 120.400 -0.115 0.000 3.160 407 K HA -0.167 4.152 4.320 -0.002 0.000 0.280 407 K C -0.684 175.851 176.600 -0.109 0.000 1.154 407 K CA 0.178 56.398 56.287 -0.111 0.000 0.822 407 K CB -3.108 29.355 32.500 -0.061 0.000 1.239 407 K HN 0.297 nan 8.250 nan 0.000 0.489 408 C N 1.805 121.030 119.300 -0.126 0.000 2.632 408 C HA 0.128 4.587 4.460 -0.002 0.000 0.415 408 C C 1.452 176.394 174.990 -0.080 0.000 1.332 408 C CA -0.599 58.364 59.018 -0.092 0.000 1.874 408 C CB -0.122 27.567 27.740 -0.084 0.000 2.596 408 C HN 0.238 nan 8.230 nan 0.000 0.590 409 N N 2.178 120.858 118.700 -0.033 0.000 3.243 409 N HA 0.106 4.844 4.740 -0.002 0.000 0.310 409 N C -0.231 175.311 175.510 0.053 0.000 1.313 409 N CA 0.125 53.177 53.050 0.005 0.000 1.204 409 N CB 0.094 38.594 38.487 0.023 0.000 1.483 409 N HN 0.477 nan 8.380 nan 0.000 0.553 410 V N 2.132 122.090 119.914 0.075 0.000 2.488 410 V HA 0.108 4.226 4.120 -0.002 0.000 0.277 410 V C 1.767 177.992 176.094 0.219 0.000 1.046 410 V CA -0.247 62.156 62.300 0.172 0.000 0.986 410 V CB 0.797 32.777 31.823 0.261 0.000 0.989 410 V HN 0.359 nan 8.190 nan 0.000 0.475 411 I N 1.605 122.200 120.570 0.041 0.000 4.070 411 I HA 0.706 4.875 4.170 -0.002 0.000 0.328 411 I C 0.777 176.436 176.117 -0.763 0.000 1.298 411 I CA 0.350 61.550 61.300 -0.167 0.000 1.173 411 I CB 0.542 38.483 38.000 -0.097 0.000 1.051 411 I HN 0.642 nan 8.210 nan 0.000 0.409 412 G N 0.133 108.431 108.800 -0.837 0.000 2.506 412 G HA2 0.452 4.411 3.960 -0.002 0.000 0.292 412 G HA3 0.452 4.411 3.960 -0.002 0.000 0.292 412 G C -2.513 172.199 174.900 -0.314 0.000 1.425 412 G CA -0.537 43.858 45.100 -1.175 0.000 0.788 412 G HN 0.110 nan 8.290 nan 0.000 0.490 413 Y N 0.034 120.205 120.300 -0.215 0.000 2.479 413 Y HA 0.665 5.214 4.550 -0.002 0.000 0.338 413 Y C -0.861 175.215 175.900 0.293 0.000 1.055 413 Y CA -0.568 57.637 58.100 0.175 0.000 1.023 413 Y CB 2.421 41.082 38.460 0.335 0.000 1.287 413 Y HN 0.627 nan 8.280 nan 0.000 0.447 414 T N 5.567 119.974 114.554 -0.246 0.000 2.840 414 T HA 0.379 4.728 4.350 -0.002 0.000 0.287 414 T C -1.192 173.311 174.700 -0.329 0.000 0.991 414 T CA -0.594 61.445 62.100 -0.103 0.000 0.964 414 T CB 1.326 70.261 68.868 0.111 0.000 0.954 414 T HN 0.446 nan 8.240 nan 0.000 0.438 415 V N 4.466 124.264 119.914 -0.193 0.000 2.455 415 V HA 0.207 4.326 4.120 -0.002 0.000 0.273 415 V C -0.220 175.861 176.094 -0.021 0.000 1.045 415 V CA -0.686 61.506 62.300 -0.180 0.000 0.976 415 V CB 0.701 32.250 31.823 -0.456 0.000 0.993 415 V HN 0.808 nan 8.190 nan 0.000 0.475 416 W N 6.623 127.893 121.300 -0.050 0.000 2.342 416 W HA 0.558 5.217 4.660 -0.001 0.000 0.310 416 W C -0.118 176.465 176.519 0.107 0.000 1.128 416 W CA -0.029 57.320 57.345 0.008 0.000 1.322 416 W CB 1.384 30.846 29.460 0.003 0.000 1.251 416 W HN 0.601 nan 8.180 nan 0.000 0.439 417 S N 4.438 119.962 115.700 -0.293 0.000 2.618 417 S HA 0.260 4.728 4.470 -0.002 0.000 0.277 417 S C 0.306 174.739 174.600 -0.278 0.000 1.138 417 S CA -0.717 57.081 58.200 -0.670 0.000 0.844 417 S CB 1.465 63.837 63.200 -1.379 0.000 1.127 417 S HN 0.498 nan 8.310 nan 0.000 0.474 418 L N 2.810 123.899 121.223 -0.222 0.000 2.043 418 L HA 0.263 4.602 4.340 -0.002 0.000 0.212 418 L C -0.082 176.755 176.870 -0.055 0.000 1.075 418 L CA 2.006 56.796 54.840 -0.084 0.000 0.752 418 L CB -0.395 41.625 42.059 -0.066 0.000 0.891 418 L HN 0.639 nan 8.230 nan 0.000 0.432 419 L N -0.636 120.524 121.223 -0.104 0.000 2.370 419 L HA 0.381 4.720 4.340 -0.002 0.000 0.266 419 L C -0.511 176.358 176.870 -0.000 0.000 1.002 419 L CA -1.334 53.482 54.840 -0.039 0.000 0.818 419 L CB 1.292 43.335 42.059 -0.026 0.000 1.325 419 L HN -0.182 nan 8.230 nan 0.000 0.418 420 D N 1.886 122.350 120.400 0.106 0.000 2.478 420 D HA 0.168 4.807 4.640 -0.002 0.000 0.234 420 D C -0.421 176.092 176.300 0.355 0.000 1.154 420 D CA 0.795 54.953 54.000 0.263 0.000 0.874 420 D CB 0.503 41.562 40.800 0.432 0.000 1.198 420 D HN 0.707 nan 8.370 nan 0.000 0.455 421 N N -0.942 117.950 118.700 0.319 0.000 3.277 421 N HA 0.243 4.982 4.740 -0.002 0.000 0.278 421 N C -1.533 173.999 175.510 0.037 0.000 1.544 421 N CA -0.906 52.299 53.050 0.258 0.000 0.869 421 N CB 0.241 38.768 38.487 0.066 0.000 1.584 421 N HN 0.203 nan 8.380 nan 0.000 0.564 422 F N 0.905 120.655 119.950 -0.334 0.000 2.468 422 F HA 0.297 4.822 4.527 -0.003 0.000 0.356 422 F C 0.672 176.019 175.800 -0.755 0.000 1.167 422 F CA -0.359 57.147 58.000 -0.825 0.000 1.135 422 F CB 0.503 39.033 39.000 -0.783 0.000 1.197 422 F HN 0.659 nan 8.300 nan 0.000 0.569 423 E N 7.125 126.789 120.200 -0.893 0.000 2.392 423 E HA 0.165 4.513 4.350 -0.002 0.000 0.307 423 E C -0.247 176.065 176.600 -0.480 0.000 1.505 423 E CA 0.021 56.056 56.400 -0.607 0.000 1.716 423 E CB -0.531 29.014 29.700 -0.258 0.000 1.450 423 E HN 0.712 nan 8.360 nan 0.000 0.484 424 W N -0.195 120.757 121.300 -0.581 0.000 2.152 424 W HA -0.451 4.208 4.660 -0.002 0.000 0.285 424 W C 0.908 177.404 176.519 -0.039 0.000 1.275 424 W CA 0.527 57.730 57.345 -0.236 0.000 1.220 424 W CB -1.536 28.026 29.460 0.171 0.000 0.889 424 W HN 0.265 nan 8.180 nan 0.000 0.529 425 F N -0.459 119.689 119.950 0.330 0.000 2.546 425 F HA -0.046 4.480 4.527 -0.003 0.000 0.298 425 F C 1.748 177.438 175.800 -0.185 0.000 1.120 425 F CA 1.105 59.151 58.000 0.077 0.000 1.456 425 F CB -1.440 37.561 39.000 0.002 0.000 1.088 425 F HN 0.119 nan 8.300 nan 0.000 0.572 426 Y N -0.435 119.882 120.300 0.028 0.000 2.511 426 Y HA 0.319 4.868 4.550 -0.002 0.000 0.279 426 Y C 1.928 177.628 175.900 -0.333 0.000 1.157 426 Y CA 0.227 58.260 58.100 -0.111 0.000 1.300 426 Y CB -0.451 37.947 38.460 -0.103 0.000 1.052 426 Y HN 0.122 nan 8.280 nan 0.000 0.529 427 G N 0.516 108.982 108.800 -0.557 0.000 2.566 427 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.280 427 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.280 427 G C 0.260 174.641 174.900 -0.866 0.000 1.225 427 G CA 0.622 45.187 45.100 -0.891 0.000 0.966 427 G HN 0.337 nan 8.290 nan 0.000 0.560 428 Y N 1.840 121.938 120.300 -0.336 0.000 2.529 428 Y HA 0.227 4.776 4.550 -0.002 0.000 0.290 428 Y C 3.006 178.616 175.900 -0.483 0.000 1.177 428 Y CA 1.266 59.083 58.100 -0.472 0.000 1.305 428 Y CB -0.057 38.022 38.460 -0.634 0.000 1.047 428 Y HN 0.617 nan 8.280 nan 0.000 0.522 429 S N -0.397 115.181 115.700 -0.204 0.000 2.474 429 S HA -0.043 4.425 4.470 -0.002 0.000 0.235 429 S C 0.595 175.076 174.600 -0.198 0.000 0.997 429 S CA 0.593 58.736 58.200 -0.096 0.000 0.949 429 S CB -0.355 62.850 63.200 0.009 0.000 0.766 429 S HN 0.127 nan 8.310 nan 0.000 0.517 430 I N 2.527 122.861 120.570 -0.393 0.000 2.362 430 I HA 0.380 4.548 4.170 -0.002 0.000 0.289 430 I C -1.016 174.839 176.117 -0.437 0.000 0.994 430 I CA -0.661 60.358 61.300 -0.469 0.000 1.158 430 I CB 0.975 38.480 38.000 -0.825 0.000 1.315 430 I HN 0.170 nan 8.210 nan 0.000 0.451 431 H N 6.062 125.003 119.070 -0.215 0.000 2.638 431 H HA 0.319 4.874 4.556 -0.002 0.000 0.303 431 H C 0.007 175.265 175.328 -0.117 0.000 1.034 431 H CA -0.225 55.793 56.048 -0.050 0.000 1.225 431 H CB 0.931 30.687 29.762 -0.009 0.000 1.394 431 H HN 0.396 nan 8.280 nan 0.000 0.477 432 F N 0.874 120.870 119.950 0.078 0.000 2.727 432 F HA 0.213 4.738 4.527 -0.003 0.000 0.302 432 F C 1.762 177.589 175.800 0.044 0.000 1.097 432 F CA -0.126 57.928 58.000 0.091 0.000 1.330 432 F CB 0.620 39.744 39.000 0.207 0.000 1.084 432 F HN 0.579 nan 8.300 nan 0.000 0.578 433 G N 0.395 109.311 108.800 0.194 0.000 2.442 433 G HA2 0.266 4.225 3.960 -0.002 0.000 0.249 433 G HA3 0.266 4.225 3.960 -0.002 0.000 0.249 433 G C 0.941 175.904 174.900 0.105 0.000 1.263 433 G CA -0.456 44.704 45.100 0.100 0.000 0.846 433 G HN 0.246 nan 8.290 nan 0.000 0.555 434 L N 1.317 122.598 121.223 0.096 0.000 2.191 434 L HA -0.009 4.330 4.340 -0.002 0.000 0.212 434 L C 0.524 177.494 176.870 0.166 0.000 1.103 434 L CA 0.612 55.552 54.840 0.166 0.000 0.769 434 L CB -0.361 41.824 42.059 0.210 0.000 0.908 434 L HN 0.182 nan 8.230 nan 0.000 0.438 435 V N 0.403 120.368 119.914 0.086 0.000 2.444 435 V HA 0.228 4.347 4.120 -0.002 0.000 0.294 435 V C 0.219 176.301 176.094 -0.019 0.000 1.022 435 V CA -1.050 61.248 62.300 -0.003 0.000 0.850 435 V CB 1.834 33.632 31.823 -0.042 0.000 0.992 435 V HN 0.025 nan 8.190 nan 0.000 0.426 436 K N 4.904 125.274 120.400 -0.050 0.000 2.326 436 K HA 0.339 4.657 4.320 -0.002 0.000 0.275 436 K C -1.027 175.482 176.600 -0.151 0.000 1.018 436 K CA -0.237 56.013 56.287 -0.063 0.000 0.962 436 K CB 0.751 33.201 32.500 -0.083 0.000 0.953 436 K HN 0.467 nan 8.250 nan 0.000 0.475 437 I N 3.295 123.717 120.570 -0.247 0.000 2.433 437 I HA 0.098 4.267 4.170 -0.002 0.000 0.292 437 I C -0.146 175.581 176.117 -0.650 0.000 1.001 437 I CA -0.847 60.127 61.300 -0.544 0.000 1.119 437 I CB 1.495 38.933 38.000 -0.936 0.000 1.289 437 I HN 0.586 nan 8.210 nan 0.000 0.438 438 D N 5.574 125.694 120.400 -0.466 0.000 2.422 438 D HA 0.170 4.809 4.640 -0.002 0.000 0.227 438 D C 0.608 176.693 176.300 -0.359 0.000 1.190 438 D CA -0.187 53.626 54.000 -0.312 0.000 0.905 438 D CB 0.311 41.007 40.800 -0.175 0.000 1.034 438 D HN 0.228 nan 8.370 nan 0.000 0.507 439 F N 1.988 121.868 119.950 -0.116 0.000 2.748 439 F HA 0.079 4.606 4.527 -0.001 0.000 0.299 439 F C 1.640 177.359 175.800 -0.135 0.000 1.154 439 F CA 0.339 58.216 58.000 -0.205 0.000 1.446 439 F CB -0.314 38.444 39.000 -0.404 0.000 1.112 439 F HN 0.373 nan 8.300 nan 0.000 0.584 440 N N -1.045 117.680 118.700 0.042 0.000 2.336 440 N HA -0.048 4.691 4.740 -0.002 0.000 0.189 440 N C -0.219 175.286 175.510 -0.008 0.000 1.113 440 N CA -0.019 53.046 53.050 0.024 0.000 0.858 440 N CB 0.205 38.708 38.487 0.027 0.000 0.970 440 N HN -0.004 nan 8.380 nan 0.000 0.471 441 D N 0.264 120.641 120.400 -0.037 0.000 2.303 441 D HA 0.190 4.828 4.640 -0.002 0.000 0.236 441 D C -1.901 174.373 176.300 -0.043 0.000 1.068 441 D CA -2.502 51.469 54.000 -0.048 0.000 0.830 441 D CB 1.766 42.519 40.800 -0.078 0.000 1.109 441 D HN -0.129 nan 8.370 nan 0.000 0.496 442 P HA -0.119 nan 4.420 nan 0.000 0.218 442 P C 0.882 178.162 177.300 -0.033 0.000 1.146 442 P CA 1.036 64.123 63.100 -0.022 0.000 0.813 442 P CB 0.325 32.013 31.700 -0.020 0.000 0.778 443 Q N -1.319 118.452 119.800 -0.049 0.000 2.403 443 Q HA 0.083 4.422 4.340 -0.002 0.000 0.203 443 Q C 0.141 176.097 176.000 -0.074 0.000 0.932 443 Q CA 0.224 55.993 55.803 -0.057 0.000 0.945 443 Q CB 0.055 28.757 28.738 -0.061 0.000 1.045 443 Q HN 0.121 nan 8.270 nan 0.000 0.511 444 R N 0.932 121.374 120.500 -0.097 0.000 3.333 444 R HA -0.099 4.240 4.340 -0.002 0.000 0.256 444 R C -0.642 175.548 176.300 -0.183 0.000 1.010 444 R CA 0.528 56.530 56.100 -0.163 0.000 0.680 444 R CB -3.078 27.149 30.300 -0.122 0.000 1.102 444 R HN 0.195 nan 8.270 nan 0.000 0.440 445 T N 1.552 116.008 114.554 -0.162 0.000 2.934 445 T HA 0.092 4.440 4.350 -0.002 0.000 0.306 445 T C 0.932 175.526 174.700 -0.177 0.000 1.042 445 T CA 0.001 62.013 62.100 -0.147 0.000 1.145 445 T CB 0.555 69.350 68.868 -0.121 0.000 0.982 445 T HN 0.093 nan 8.240 nan 0.000 0.544 446 R N 2.183 122.590 120.500 -0.156 0.000 2.349 446 R HA 0.528 4.867 4.340 -0.002 0.000 0.299 446 R C 0.042 176.248 176.300 -0.156 0.000 1.027 446 R CA -0.196 55.807 56.100 -0.161 0.000 0.958 446 R CB 0.981 31.191 30.300 -0.150 0.000 1.047 446 R HN 0.555 nan 8.270 nan 0.000 0.468 447 T N 3.111 117.571 114.554 -0.157 0.000 2.881 447 T HA 0.328 4.676 4.350 -0.002 0.000 0.291 447 T C -0.643 173.958 174.700 -0.166 0.000 0.990 447 T CA -0.952 61.057 62.100 -0.151 0.000 0.976 447 T CB 1.256 70.051 68.868 -0.121 0.000 0.970 447 T HN 0.297 nan 8.240 nan 0.000 0.438 448 K N 2.833 123.094 120.400 -0.230 0.000 2.401 448 K HA 0.305 4.624 4.320 -0.002 0.000 0.278 448 K C 0.659 177.201 176.600 -0.096 0.000 1.018 448 K CA -0.240 55.878 56.287 -0.280 0.000 0.981 448 K CB 0.901 33.066 32.500 -0.557 0.000 0.933 448 K HN 0.359 nan 8.250 nan 0.000 0.477 449 R N 1.589 122.093 120.500 0.006 0.000 2.549 449 R HA 0.081 4.420 4.340 -0.002 0.000 0.259 449 R C 1.127 177.510 176.300 0.137 0.000 1.095 449 R CA -0.789 55.343 56.100 0.053 0.000 1.148 449 R CB 0.512 30.849 30.300 0.061 0.000 1.181 449 R HN 0.628 nan 8.270 nan 0.000 0.571 450 E N 0.764 121.046 120.200 0.137 0.000 2.118 450 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 450 E C 1.837 178.604 176.600 0.278 0.000 0.992 450 E CA 2.036 58.571 56.400 0.225 0.000 0.804 450 E CB -0.141 29.750 29.700 0.319 0.000 0.741 450 E HN 0.630 nan 8.360 nan 0.000 0.458 451 S N 0.178 116.032 115.700 0.257 0.000 2.419 451 S HA -0.215 4.254 4.470 -0.002 0.000 0.233 451 S C 2.064 176.869 174.600 0.342 0.000 1.016 451 S CA 0.990 59.371 58.200 0.302 0.000 0.974 451 S CB -0.691 62.648 63.200 0.231 0.000 0.786 451 S HN 0.365 nan 8.310 nan 0.000 0.492 452 Y N 2.779 123.181 120.300 0.170 0.000 2.128 452 Y HA -0.165 4.382 4.550 -0.005 0.000 0.284 452 Y C 2.627 178.610 175.900 0.140 0.000 1.154 452 Y CA 2.200 60.386 58.100 0.144 0.000 1.149 452 Y CB -0.913 37.593 38.460 0.076 0.000 0.976 452 Y HN 0.279 nan 8.280 nan 0.000 0.505 453 T N -0.074 114.674 114.554 0.322 0.000 2.821 453 T HA -0.227 4.122 4.350 -0.002 0.000 0.267 453 T C 1.406 176.166 174.700 0.101 0.000 1.046 453 T CA 1.509 63.719 62.100 0.184 0.000 1.139 453 T CB -0.761 68.229 68.868 0.203 0.000 0.871 453 T HN 0.567 nan 8.240 nan 0.000 0.454 454 Y N 1.158 121.511 120.300 0.088 0.000 2.097 454 Y HA -0.192 4.355 4.550 -0.004 0.000 0.282 454 Y C 2.013 177.944 175.900 0.051 0.000 1.152 454 Y CA 1.194 59.337 58.100 0.072 0.000 1.136 454 Y CB -0.675 37.855 38.460 0.116 0.000 0.975 454 Y HN 0.205 nan 8.280 nan 0.000 0.498 455 F N 1.233 121.037 119.950 -0.243 0.000 2.186 455 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 455 F C 2.477 178.002 175.800 -0.459 0.000 1.090 455 F CA 2.002 59.764 58.000 -0.396 0.000 1.307 455 F CB -0.680 38.215 39.000 -0.175 0.000 1.019 455 F HN 0.059 nan 8.300 nan 0.000 0.489 456 K N 0.118 120.268 120.400 -0.417 0.000 2.074 456 K HA -0.242 4.076 4.320 -0.002 0.000 0.209 456 K C 1.864 178.207 176.600 -0.428 0.000 1.048 456 K CA 1.921 57.929 56.287 -0.466 0.000 0.926 456 K CB -0.197 32.094 32.500 -0.348 0.000 0.713 456 K HN 0.221 nan 8.250 nan 0.000 0.444 457 N N 0.162 118.647 118.700 -0.358 0.000 2.216 457 N HA -0.111 4.627 4.740 -0.002 0.000 0.183 457 N C 1.783 177.058 175.510 -0.391 0.000 1.017 457 N CA 1.076 53.946 53.050 -0.300 0.000 0.861 457 N CB -0.245 38.123 38.487 -0.199 0.000 0.986 457 N HN 0.010 nan 8.380 nan 0.000 0.428 458 V N 0.866 120.425 119.914 -0.591 0.000 2.343 458 V HA -0.155 3.964 4.120 -0.002 0.000 0.247 458 V C 2.417 178.089 176.094 -0.702 0.000 1.051 458 V CA 1.113 63.051 62.300 -0.603 0.000 1.036 458 V CB -0.526 30.864 31.823 -0.721 0.000 0.654 458 V HN 0.054 nan 8.190 nan 0.000 0.451 459 V N 0.030 119.350 119.914 -0.989 0.000 2.407 459 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 459 V C 2.682 178.558 176.094 -0.364 0.000 1.055 459 V CA 2.394 64.150 62.300 -0.906 0.000 1.049 459 V CB -0.634 30.634 31.823 -0.924 0.000 0.662 459 V HN 0.672 nan 8.190 nan 0.000 0.455 460 S N 0.429 115.944 115.700 -0.308 0.000 2.371 460 S HA -0.168 4.300 4.470 -0.002 0.000 0.224 460 S C 2.102 176.647 174.600 -0.091 0.000 1.029 460 S CA 2.097 60.201 58.200 -0.161 0.000 0.978 460 S CB -0.314 62.794 63.200 -0.152 0.000 0.833 460 S HN 0.782 nan 8.310 nan 0.000 0.466 461 T N -3.312 111.178 114.554 -0.107 0.000 3.037 461 T HA 0.409 4.758 4.350 -0.002 0.000 0.252 461 T C 1.697 176.408 174.700 0.018 0.000 1.073 461 T CA 1.016 63.089 62.100 -0.044 0.000 1.091 461 T CB -0.312 68.522 68.868 -0.058 0.000 0.935 461 T HN 1.127 nan 8.240 nan 0.000 0.488 462 G N 1.656 110.483 108.800 0.046 0.000 2.162 462 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 462 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 462 G C -0.080 174.961 174.900 0.235 0.000 0.976 462 G CA 0.284 45.526 45.100 0.236 0.000 0.655 462 G HN 0.661 nan 8.290 nan 0.000 0.533 463 K N 1.281 121.731 120.400 0.083 0.000 2.367 463 K HA 0.451 4.770 4.320 -0.002 0.000 0.263 463 K C -2.283 174.351 176.600 0.056 0.000 1.000 463 K CA -1.889 54.433 56.287 0.059 0.000 0.891 463 K CB 2.039 34.545 32.500 0.010 0.000 1.117 463 K HN 0.063 nan 8.250 nan 0.000 0.443 464 P HA 0.000 nan 4.420 nan 0.000 0.216 464 P CA 0.000 63.217 63.100 0.196 0.000 0.800 464 P CB 0.000 31.849 31.700 0.249 0.000 0.726