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_B 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 0.000 175.824 175.900 -0.127 0.000 1.272 3 Y CA 0.000 58.015 58.100 -0.142 0.000 1.940 3 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 4 K N 0.666 121.102 120.400 0.060 0.000 2.477 4 K HA 0.716 5.036 4.320 0.000 0.000 0.255 4 K C -1.749 174.854 176.600 0.005 0.000 0.952 4 K CA -0.849 55.447 56.287 0.015 0.000 0.826 4 K CB 2.005 34.535 32.500 0.051 0.000 1.331 4 K HN 0.339 nan 8.250 nan 0.000 0.437 5 F N 2.399 122.374 119.950 0.042 0.000 2.471 5 F HA 0.206 4.733 4.527 0.000 0.000 0.353 5 F C -1.508 174.311 175.800 0.030 0.000 1.113 5 F CA -1.379 56.544 58.000 -0.128 0.000 1.262 5 F CB 0.247 39.038 39.000 -0.348 0.000 1.146 5 F HN 0.469 nan 8.300 nan 0.000 0.578 6 P HA 0.045 nan 4.420 nan 0.000 0.272 6 P C 0.271 177.713 177.300 0.236 0.000 1.240 6 P CA -0.395 62.841 63.100 0.227 0.000 0.791 6 P CB 0.825 32.659 31.700 0.224 0.000 0.978 7 K N 0.151 120.656 120.400 0.174 0.000 2.152 7 K HA -0.154 4.166 4.320 0.000 0.000 0.206 7 K C 0.810 177.503 176.600 0.155 0.000 1.048 7 K CA 1.480 57.857 56.287 0.150 0.000 0.933 7 K CB -0.135 32.427 32.500 0.104 0.000 0.721 7 K HN 0.341 nan 8.250 nan 0.000 0.447 8 D N -0.564 119.930 120.400 0.157 0.000 2.339 8 D HA -0.004 4.636 4.640 0.000 0.000 0.217 8 D C -0.343 176.032 176.300 0.125 0.000 1.050 8 D CA 0.008 54.082 54.000 0.123 0.000 0.856 8 D CB -0.022 40.838 40.800 0.101 0.000 0.922 8 D HN 0.025 nan 8.370 nan 0.000 0.518 9 F N 1.185 121.138 119.950 0.005 0.000 2.529 9 F HA 0.132 4.659 4.527 0.000 0.000 0.365 9 F C 0.500 176.193 175.800 -0.178 0.000 1.102 9 F CA -0.074 57.865 58.000 -0.102 0.000 1.271 9 F CB 0.399 39.317 39.000 -0.136 0.000 1.120 9 F HN -0.242 nan 8.300 nan 0.000 0.579 10 M N 7.134 126.315 119.600 -0.698 0.000 2.063 10 M HA 0.254 4.734 4.480 0.000 0.000 0.348 10 M C -1.269 174.835 176.300 -0.326 0.000 1.180 10 M CA -0.181 54.914 55.300 -0.342 0.000 1.059 10 M CB 0.456 32.869 32.600 -0.311 0.000 1.544 10 M HN 0.320 nan 8.290 nan 0.000 0.447 11 F N 1.349 121.297 119.950 -0.004 0.000 2.404 11 F HA 0.768 5.295 4.527 -0.000 0.000 0.339 11 F C 0.832 176.387 175.800 -0.409 0.000 1.105 11 F CA -0.273 57.704 58.000 -0.038 0.000 1.087 11 F CB 1.659 40.603 39.000 -0.094 0.000 1.143 11 F HN 0.584 nan 8.300 nan 0.000 0.491 12 G N 0.589 109.128 108.800 -0.436 0.000 2.827 12 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 12 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 12 G C -1.548 173.169 174.900 -0.305 0.000 1.362 12 G CA -0.684 43.763 45.100 -1.088 0.000 0.809 12 G HN 0.618 nan 8.290 nan 0.000 0.522 13 T N -1.496 112.917 114.554 -0.236 0.000 2.864 13 T HA 0.689 5.039 4.350 0.000 0.000 0.299 13 T C -1.147 173.617 174.700 0.107 0.000 1.166 13 T CA -0.276 61.804 62.100 -0.034 0.000 1.007 13 T CB 1.771 70.623 68.868 -0.025 0.000 1.219 13 T HN 0.932 nan 8.240 nan 0.000 0.506 14 S N 0.782 116.522 115.700 0.065 0.000 2.548 14 S HA 0.859 5.329 4.470 0.000 0.000 0.286 14 S C -0.435 174.043 174.600 -0.204 0.000 1.098 14 S CA -0.250 58.005 58.200 0.091 0.000 0.930 14 S CB 1.451 64.844 63.200 0.321 0.000 1.070 14 S HN 1.108 nan 8.310 nan 0.000 0.480 15 T N 0.397 114.884 114.554 -0.111 0.000 2.693 15 T HA 0.939 5.289 4.350 0.000 0.000 0.278 15 T C -0.607 174.096 174.700 0.006 0.000 0.994 15 T CA -0.622 61.326 62.100 -0.254 0.000 1.033 15 T CB 1.185 70.027 68.868 -0.043 0.000 1.342 15 T HN 1.169 nan 8.240 nan 0.000 0.538 16 A N 0.242 123.033 122.820 -0.048 0.000 2.549 16 A HA 0.707 5.027 4.320 0.000 0.000 0.297 16 A C 1.100 178.656 177.584 -0.046 0.000 1.061 16 A CA -0.118 51.781 52.037 -0.230 0.000 0.690 16 A CB 1.261 19.731 19.000 -0.884 0.000 1.287 16 A HN 1.372 nan 8.150 nan 0.000 0.402 17 S N 0.856 116.599 115.700 0.071 0.000 2.359 17 S HA -0.280 4.190 4.470 0.000 0.000 0.222 17 S C 1.702 176.385 174.600 0.138 0.000 1.038 17 S CA 2.169 60.489 58.200 0.200 0.000 1.051 17 S CB -0.885 62.504 63.200 0.316 0.000 0.944 17 S HN 1.053 nan 8.310 nan 0.000 0.433 18 Y N 2.610 122.937 120.300 0.046 0.000 2.293 18 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 18 Y C 2.618 178.422 175.900 -0.160 0.000 1.137 18 Y CA 1.600 59.692 58.100 -0.013 0.000 1.202 18 Y CB -0.451 38.032 38.460 0.038 0.000 0.990 18 Y HN 0.374 nan 8.280 nan 0.000 0.537 19 Q N -0.465 119.192 119.800 -0.238 0.000 2.230 19 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 19 Q C 1.880 177.806 176.000 -0.123 0.000 0.963 19 Q CA 1.768 57.390 55.803 -0.302 0.000 0.866 19 Q CB 0.064 28.588 28.738 -0.357 0.000 0.931 19 Q HN 0.772 nan 8.270 nan 0.000 0.452 20 I N -4.430 116.101 120.570 -0.065 0.000 4.471 20 I HA 0.165 4.335 4.170 0.000 0.000 0.326 20 I C 1.498 177.640 176.117 0.041 0.000 1.300 20 I CA 0.012 61.330 61.300 0.029 0.000 1.237 20 I CB 0.261 38.295 38.000 0.057 0.000 1.195 20 I HN -0.136 nan 8.210 nan 0.000 0.427 21 E N 2.360 122.569 120.200 0.016 0.000 2.072 21 E HA 0.155 4.505 4.350 0.000 0.000 0.190 21 E C 1.578 178.187 176.600 0.015 0.000 0.982 21 E CA 0.975 57.405 56.400 0.050 0.000 0.803 21 E CB -0.184 29.552 29.700 0.060 0.000 0.755 21 E HN 0.653 nan 8.360 nan 0.000 0.453 22 G N 0.164 108.937 108.800 -0.045 0.000 2.564 22 G HA2 -0.335 3.625 3.960 0.000 0.000 0.273 22 G HA3 -0.335 3.625 3.960 0.000 0.000 0.273 22 G C 0.728 175.611 174.900 -0.027 0.000 1.242 22 G CA -0.018 45.087 45.100 0.008 0.000 0.951 22 G HN 0.866 nan 8.290 nan 0.000 0.564 23 G N -0.683 108.122 108.800 0.008 0.000 2.379 23 G HA2 -0.197 3.763 3.960 0.000 0.000 0.297 23 G HA3 -0.197 3.763 3.960 0.000 0.000 0.297 23 G C 1.127 175.867 174.900 -0.267 0.000 1.004 23 G CA 1.396 46.370 45.100 -0.209 0.000 0.921 23 G HN 2.143 nan 8.290 nan 0.000 0.511 24 W N 0.601 121.831 121.300 -0.116 0.000 2.465 24 W HA -0.024 4.636 4.660 -0.000 0.000 0.268 24 W C 0.782 177.293 176.519 -0.012 0.000 1.242 24 W CA 1.100 58.426 57.345 -0.032 0.000 1.248 24 W CB -0.464 29.050 29.460 0.091 0.000 1.118 24 W HN 0.601 nan 8.180 nan 0.000 0.587 25 N N 0.267 118.313 118.700 -1.090 0.000 2.365 25 N HA 0.105 4.845 4.740 0.000 0.000 0.257 25 N C -0.783 174.394 175.510 -0.554 0.000 1.287 25 N CA -0.204 52.205 53.050 -1.068 0.000 0.882 25 N CB -0.562 36.855 38.487 -1.782 0.000 1.250 25 N HN 0.169 nan 8.380 nan 0.000 0.507 26 E N 0.263 120.212 120.200 -0.418 0.000 2.222 26 E HA 0.259 4.609 4.350 0.000 0.000 0.272 26 E C -0.652 175.832 176.600 -0.194 0.000 0.982 26 E CA -0.743 55.504 56.400 -0.254 0.000 0.842 26 E CB 0.739 30.328 29.700 -0.185 0.000 1.144 26 E HN 0.016 nan 8.360 nan 0.000 0.397 27 D N 1.038 121.393 120.400 -0.075 0.000 2.772 27 D HA -0.189 4.451 4.640 0.000 0.000 0.233 27 D C 0.713 176.998 176.300 -0.026 0.000 1.143 27 D CA 1.539 55.533 54.000 -0.010 0.000 0.700 27 D CB -1.379 39.466 40.800 0.075 0.000 1.076 27 D HN 0.926 nan 8.370 nan 0.000 0.430 28 G N -0.082 108.684 108.800 -0.057 0.000 2.162 28 G HA2 -0.406 3.554 3.960 0.000 0.000 0.260 28 G HA3 -0.406 3.554 3.960 0.000 0.000 0.260 28 G C 0.367 175.244 174.900 -0.039 0.000 0.976 28 G CA 0.702 45.778 45.100 -0.041 0.000 0.655 28 G HN 0.648 nan 8.290 nan 0.000 0.533 29 K N 1.048 121.405 120.400 -0.072 0.000 2.451 29 K HA 0.413 4.733 4.320 0.000 0.000 0.280 29 K C 1.236 177.831 176.600 -0.009 0.000 1.020 29 K CA 0.309 56.576 56.287 -0.034 0.000 1.008 29 K CB -0.034 32.414 32.500 -0.086 0.000 0.917 29 K HN 0.358 nan 8.250 nan 0.000 0.478 30 G N 2.959 111.785 108.800 0.042 0.000 2.539 30 G HA2 0.007 3.967 3.960 0.000 0.000 0.258 30 G HA3 0.007 3.967 3.960 0.000 0.000 0.258 30 G C -0.760 174.215 174.900 0.124 0.000 1.202 30 G CA -0.516 44.618 45.100 0.056 0.000 0.851 30 G HN 0.817 nan 8.290 nan 0.000 0.556 31 E N 0.020 120.311 120.200 0.151 0.000 2.384 31 E HA 0.069 4.419 4.350 0.000 0.000 0.266 31 E C 0.272 176.969 176.600 0.162 0.000 1.012 31 E CA -0.296 56.244 56.400 0.233 0.000 0.901 31 E CB 0.346 30.180 29.700 0.224 0.000 0.967 31 E HN 0.594 nan 8.360 nan 0.000 0.435 32 N N 2.939 121.754 118.700 0.191 0.000 2.592 32 N HA 0.146 4.886 4.740 0.000 0.000 0.292 32 N C 0.984 176.536 175.510 0.070 0.000 1.260 32 N CA -0.512 52.621 53.050 0.140 0.000 0.910 32 N CB 0.309 38.930 38.487 0.223 0.000 1.257 32 N HN 0.550 nan 8.380 nan 0.000 0.569 33 I N -4.363 116.227 120.570 0.033 0.000 2.493 33 I HA 0.073 4.243 4.170 0.000 0.000 0.254 33 I C 0.860 176.823 176.117 -0.255 0.000 1.160 33 I CA 0.684 61.915 61.300 -0.116 0.000 1.445 33 I CB -0.286 37.618 38.000 -0.159 0.000 1.086 33 I HN 0.425 nan 8.210 nan 0.000 0.433 34 W N 2.174 123.374 121.300 -0.167 0.000 2.443 34 W HA -0.068 4.593 4.660 0.000 0.000 0.296 34 W C 2.377 178.653 176.519 -0.404 0.000 1.202 34 W CA 1.082 58.211 57.345 -0.360 0.000 1.312 34 W CB -0.284 28.643 29.460 -0.889 0.000 1.120 34 W HN 0.108 nan 8.180 nan 0.000 0.536 35 D N 0.141 120.460 120.400 -0.136 0.000 2.116 35 D HA -0.232 4.408 4.640 0.000 0.000 0.193 35 D C 1.992 178.045 176.300 -0.411 0.000 0.998 35 D CA 1.701 55.492 54.000 -0.349 0.000 0.836 35 D CB -0.549 40.262 40.800 0.019 0.000 0.951 35 D HN 0.024 nan 8.370 nan 0.000 0.449 36 R N 0.864 121.277 120.500 -0.146 0.000 2.073 36 R HA -0.118 4.222 4.340 0.000 0.000 0.234 36 R C 2.232 178.452 176.300 -0.133 0.000 1.134 36 R CA 0.919 56.968 56.100 -0.086 0.000 0.952 36 R CB -1.046 29.218 30.300 -0.061 0.000 0.850 36 R HN 0.184 nan 8.270 nan 0.000 0.433 37 L N 0.340 121.452 121.223 -0.186 0.000 2.017 37 L HA -0.085 4.255 4.340 0.000 0.000 0.208 37 L C 2.259 179.053 176.870 -0.127 0.000 1.073 37 L CA 2.089 56.825 54.840 -0.173 0.000 0.745 37 L CB -0.649 41.257 42.059 -0.254 0.000 0.894 37 L HN 0.241 nan 8.230 nan 0.000 0.432 38 V N -3.572 116.256 119.914 -0.142 0.000 2.667 38 V HA -0.214 3.906 4.120 0.000 0.000 0.252 38 V C 2.151 178.194 176.094 -0.085 0.000 1.065 38 V CA 1.828 64.069 62.300 -0.097 0.000 1.083 38 V CB -1.304 30.478 31.823 -0.068 0.000 0.692 38 V HN 0.639 nan 8.190 nan 0.000 0.468 39 H N 0.409 119.416 119.070 -0.105 0.000 2.448 39 H HA 0.018 4.574 4.556 -0.000 0.000 0.292 39 H C 2.397 177.684 175.328 -0.069 0.000 1.035 39 H CA 1.383 57.362 56.048 -0.115 0.000 1.349 39 H CB 0.164 29.828 29.762 -0.164 0.000 1.425 39 H HN 0.424 nan 8.280 nan 0.000 0.539 40 T N -0.436 114.144 114.554 0.044 0.000 2.939 40 T HA 0.003 4.353 4.350 0.000 0.000 0.254 40 T C 0.857 175.546 174.700 -0.019 0.000 1.041 40 T CA 0.866 62.971 62.100 0.008 0.000 1.142 40 T CB 0.198 69.059 68.868 -0.013 0.000 0.874 40 T HN 0.111 nan 8.240 nan 0.000 0.452 41 S N 1.826 117.500 115.700 -0.044 0.000 2.128 41 S HA 0.257 4.727 4.470 0.000 0.000 0.157 41 S C -2.110 172.447 174.600 -0.073 0.000 1.650 41 S CA -0.969 57.191 58.200 -0.067 0.000 1.269 41 S CB 1.209 64.349 63.200 -0.099 0.000 1.227 41 S HN 0.271 nan 8.310 nan 0.000 0.405 42 P HA -0.196 nan 4.420 nan 0.000 0.219 42 P C 1.480 178.752 177.300 -0.047 0.000 1.146 42 P CA 1.163 64.252 63.100 -0.018 0.000 0.808 42 P CB 0.123 31.829 31.700 0.010 0.000 0.779 43 E N 0.988 121.148 120.200 -0.068 0.000 2.333 43 E HA -0.110 4.240 4.350 0.000 0.000 0.198 43 E C 1.757 178.268 176.600 -0.148 0.000 1.007 43 E CA 1.412 57.761 56.400 -0.086 0.000 0.845 43 E CB -1.421 28.235 29.700 -0.074 0.000 0.766 43 E HN 0.294 nan 8.360 nan 0.000 0.507 44 V N -0.648 119.134 119.914 -0.220 0.000 3.217 44 V HA 0.056 4.176 4.120 0.000 0.000 0.264 44 V C 1.184 176.994 176.094 -0.473 0.000 1.135 44 V CA 0.188 62.245 62.300 -0.406 0.000 1.142 44 V CB -0.530 30.931 31.823 -0.603 0.000 0.754 44 V HN -0.000 nan 8.190 nan 0.000 0.484 45 I N 1.595 122.019 120.570 -0.244 0.000 2.342 45 I HA 0.285 4.455 4.170 0.000 0.000 0.291 45 I C 1.428 177.476 176.117 -0.115 0.000 1.010 45 I CA -0.279 60.946 61.300 -0.125 0.000 1.308 45 I CB 1.071 39.115 38.000 0.072 0.000 1.400 45 I HN 0.251 nan 8.210 nan 0.000 0.488 46 K N 4.412 124.719 120.400 -0.154 0.000 2.059 46 K HA -0.229 4.091 4.320 0.000 0.000 0.212 46 K C 0.800 177.353 176.600 -0.079 0.000 1.050 46 K CA 2.457 58.649 56.287 -0.159 0.000 0.927 46 K CB 0.196 32.548 32.500 -0.247 0.000 0.714 46 K HN 0.773 nan 8.250 nan 0.000 0.447 47 D N -1.973 118.400 120.400 -0.045 0.000 2.402 47 D HA 0.110 4.750 4.640 0.000 0.000 0.216 47 D C 0.737 177.059 176.300 0.037 0.000 1.128 47 D CA 0.470 54.473 54.000 0.005 0.000 0.833 47 D CB 0.335 41.152 40.800 0.027 0.000 0.971 47 D HN 0.392 nan 8.370 nan 0.000 0.503 48 G N 0.674 109.491 108.800 0.029 0.000 2.198 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 48 G C 0.431 175.390 174.900 0.099 0.000 1.025 48 G CA 0.847 45.976 45.100 0.048 0.000 0.769 48 G HN 0.791 nan 8.290 nan 0.000 0.507 49 T N -2.311 112.340 114.554 0.162 0.000 2.937 49 T HA 0.763 5.113 4.350 0.000 0.000 0.283 49 T C -0.057 174.801 174.700 0.263 0.000 1.012 49 T CA 0.033 62.277 62.100 0.241 0.000 0.997 49 T CB 2.226 71.323 68.868 0.382 0.000 1.136 49 T HN 1.155 nan 8.240 nan 0.000 0.551 50 N N -2.009 116.756 118.700 0.109 0.000 2.972 50 N HA 0.523 5.263 4.740 0.000 0.000 0.262 50 N C 0.234 175.380 175.510 -0.607 0.000 1.478 50 N CA -0.789 52.089 53.050 -0.287 0.000 0.841 50 N CB 0.645 39.056 38.487 -0.128 0.000 1.512 50 N HN 0.830 nan 8.380 nan 0.000 0.548 51 G N -1.252 107.024 108.800 -0.873 0.000 3.448 51 G HA2 0.055 4.015 3.960 0.000 0.000 0.261 51 G HA3 0.055 4.015 3.960 0.000 0.000 0.261 51 G C -0.152 174.469 174.900 -0.466 0.000 1.173 51 G CA -0.206 44.328 45.100 -0.942 0.000 0.835 51 G HN 0.564 nan 8.290 nan 0.000 0.534 52 D N 0.807 121.076 120.400 -0.218 0.000 2.123 52 D HA -0.105 4.535 4.640 0.000 0.000 0.196 52 D C 2.188 178.583 176.300 0.159 0.000 0.992 52 D CA 0.992 54.991 54.000 -0.003 0.000 0.833 52 D CB 0.279 41.095 40.800 0.027 0.000 0.954 52 D HN 0.481 nan 8.370 nan 0.000 0.455 53 I N -0.916 119.694 120.570 0.066 0.000 3.673 53 I HA 0.192 4.362 4.170 0.000 0.000 0.281 53 I C 1.497 177.653 176.117 0.066 0.000 1.182 53 I CA 0.402 61.758 61.300 0.094 0.000 1.391 53 I CB 0.026 38.085 38.000 0.099 0.000 1.383 53 I HN -0.039 nan 8.210 nan 0.000 0.456 54 A N 0.836 123.692 122.820 0.060 0.000 5.391 54 A HA -0.363 3.957 4.320 0.000 0.000 0.315 54 A C 1.389 179.130 177.584 0.262 0.000 1.874 54 A CA 1.638 53.766 52.037 0.151 0.000 0.714 54 A CB -2.011 17.006 19.000 0.028 0.000 1.335 54 A HN 0.460 nan 8.150 nan 0.000 0.382 55 C N -0.034 119.406 119.300 0.233 0.000 2.626 55 C HA 0.427 4.887 4.460 0.000 0.000 0.266 55 C C 1.105 176.145 174.990 0.082 0.000 1.317 55 C CA 1.073 60.175 59.018 0.139 0.000 1.716 55 C CB -1.225 26.581 27.740 0.109 0.000 1.819 55 C HN 1.046 nan 8.230 nan 0.000 0.578 56 D N 0.503 120.969 120.400 0.109 0.000 2.837 56 D HA -0.163 4.477 4.640 0.000 0.000 0.230 56 D C 1.139 177.524 176.300 0.141 0.000 1.152 56 D CA 0.954 55.041 54.000 0.145 0.000 0.736 56 D CB -1.226 39.666 40.800 0.154 0.000 1.084 56 D HN 0.429 nan 8.370 nan 0.000 0.429 57 S N -1.196 114.579 115.700 0.124 0.000 2.515 57 S HA -0.118 4.352 4.470 0.000 0.000 0.231 57 S C 1.352 176.073 174.600 0.201 0.000 0.987 57 S CA 0.463 58.760 58.200 0.162 0.000 0.936 57 S CB -0.196 63.107 63.200 0.171 0.000 0.766 57 S HN 0.567 nan 8.310 nan 0.000 0.528 58 Y N 2.109 122.328 120.300 -0.134 0.000 2.256 58 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 58 Y C 2.121 177.793 175.900 -0.380 0.000 1.155 58 Y CA 1.676 59.445 58.100 -0.552 0.000 1.203 58 Y CB -0.137 37.860 38.460 -0.771 0.000 0.980 58 Y HN 0.435 nan 8.280 nan 0.000 0.530 59 H N -1.672 117.434 119.070 0.059 0.000 2.639 59 H HA 0.237 4.793 4.556 -0.000 0.000 0.267 59 H C 1.085 176.431 175.328 0.030 0.000 0.958 59 H CA 0.515 56.579 56.048 0.028 0.000 1.221 59 H CB 0.340 30.116 29.762 0.023 0.000 1.446 59 H HN 0.288 nan 8.280 nan 0.000 0.512 60 K N 1.409 121.893 120.400 0.141 0.000 2.399 60 K HA 0.054 4.374 4.320 0.000 0.000 0.204 60 K C 1.135 177.706 176.600 -0.050 0.000 1.023 60 K CA -0.237 56.056 56.287 0.009 0.000 1.127 60 K CB 0.241 32.749 32.500 0.014 0.000 0.856 60 K HN 0.283 nan 8.250 nan 0.000 0.514 61 Y N 0.491 120.792 120.300 0.002 0.000 2.256 61 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 61 Y C 1.478 177.328 175.900 -0.084 0.000 1.155 61 Y CA 0.960 59.040 58.100 -0.034 0.000 1.203 61 Y CB -0.302 38.129 38.460 -0.048 0.000 0.980 61 Y HN -0.148 nan 8.280 nan 0.000 0.530 62 K N 0.532 120.412 120.400 -0.867 0.000 2.097 62 K HA -0.207 4.113 4.320 0.000 0.000 0.206 62 K C 2.104 178.540 176.600 -0.274 0.000 1.049 62 K CA 1.636 57.589 56.287 -0.558 0.000 0.933 62 K CB -0.205 31.953 32.500 -0.571 0.000 0.717 62 K HN 0.563 nan 8.250 nan 0.000 0.442 63 E N 1.088 121.151 120.200 -0.229 0.000 2.072 63 E HA -0.194 4.156 4.350 0.000 0.000 0.191 63 E C 1.244 177.761 176.600 -0.138 0.000 0.985 63 E CA 1.243 57.550 56.400 -0.155 0.000 0.801 63 E CB 0.178 29.800 29.700 -0.130 0.000 0.750 63 E HN 0.194 nan 8.360 nan 0.000 0.452 64 D N 0.135 120.456 120.400 -0.132 0.000 2.104 64 D HA -0.163 4.477 4.640 0.000 0.000 0.194 64 D C 2.051 178.219 176.300 -0.219 0.000 0.994 64 D CA 1.099 55.004 54.000 -0.158 0.000 0.830 64 D CB -0.340 40.383 40.800 -0.128 0.000 0.959 64 D HN 0.113 nan 8.370 nan 0.000 0.452 65 V N 1.388 121.190 119.914 -0.187 0.000 2.343 65 V HA -0.227 3.893 4.120 0.000 0.000 0.247 65 V C 2.530 178.545 176.094 -0.133 0.000 1.051 65 V CA 1.732 63.928 62.300 -0.173 0.000 1.036 65 V CB -0.841 30.923 31.823 -0.098 0.000 0.654 65 V HN 0.196 nan 8.190 nan 0.000 0.451 66 A N -0.075 122.676 122.820 -0.116 0.000 1.940 66 A HA -0.181 4.139 4.320 0.000 0.000 0.219 66 A C 2.179 179.726 177.584 -0.061 0.000 1.176 66 A CA 1.953 53.939 52.037 -0.085 0.000 0.631 66 A CB -0.521 18.426 19.000 -0.088 0.000 0.814 66 A HN 0.528 nan 8.150 nan 0.000 0.446 67 I N -0.573 119.956 120.570 -0.068 0.000 2.252 67 I HA -0.223 3.947 4.170 0.000 0.000 0.245 67 I C 2.247 178.370 176.117 0.010 0.000 1.102 67 I CA 1.172 62.473 61.300 0.002 0.000 1.385 67 I CB -0.345 37.650 38.000 -0.009 0.000 1.064 67 I HN 0.281 nan 8.210 nan 0.000 0.414 68 I N 0.833 121.344 120.570 -0.099 0.000 2.208 68 I HA -0.315 3.855 4.170 0.000 0.000 0.245 68 I C 2.583 178.651 176.117 -0.081 0.000 1.097 68 I CA 1.307 62.529 61.300 -0.130 0.000 1.363 68 I CB -0.335 37.510 38.000 -0.258 0.000 1.051 68 I HN 0.144 nan 8.210 nan 0.000 0.413 69 K N 1.252 121.611 120.400 -0.067 0.000 2.057 69 K HA -0.243 4.077 4.320 0.000 0.000 0.207 69 K C 1.655 178.237 176.600 -0.031 0.000 1.049 69 K CA 1.893 58.153 56.287 -0.045 0.000 0.931 69 K CB -0.449 32.027 32.500 -0.040 0.000 0.714 69 K HN 0.277 nan 8.250 nan 0.000 0.440 70 D N -0.377 120.020 120.400 -0.005 0.000 2.144 70 D HA -0.120 4.520 4.640 0.000 0.000 0.199 70 D C 1.673 177.967 176.300 -0.011 0.000 0.984 70 D CA 1.103 55.119 54.000 0.026 0.000 0.834 70 D CB 0.023 40.884 40.800 0.103 0.000 0.955 70 D HN 0.258 nan 8.370 nan 0.000 0.465 71 L N -0.412 120.777 121.223 -0.056 0.000 2.362 71 L HA -0.056 4.284 4.340 0.000 0.000 0.219 71 L C 0.766 177.534 176.870 -0.170 0.000 1.134 71 L CA 0.453 55.179 54.840 -0.190 0.000 0.807 71 L CB -0.453 41.477 42.059 -0.215 0.000 0.927 71 L HN 0.165 nan 8.230 nan 0.000 0.447 72 N N 0.170 118.807 118.700 -0.105 0.000 2.754 72 N HA -0.194 4.546 4.740 0.000 0.000 0.248 72 N C -0.354 175.104 175.510 -0.085 0.000 1.093 72 N CA 0.372 53.371 53.050 -0.085 0.000 0.699 72 N CB -1.376 37.060 38.487 -0.085 0.000 1.016 72 N HN 0.203 nan 8.380 nan 0.000 0.552 73 L N 0.147 121.317 121.223 -0.089 0.000 2.439 73 L HA 0.103 4.443 4.340 0.000 0.000 0.269 73 L C 1.831 178.673 176.870 -0.047 0.000 1.179 73 L CA -0.179 54.611 54.840 -0.084 0.000 0.828 73 L CB 0.460 42.450 42.059 -0.116 0.000 1.106 73 L HN 0.159 nan 8.230 nan 0.000 0.467 74 K N 1.774 122.160 120.400 -0.023 0.000 2.167 74 K HA 0.042 4.362 4.320 0.000 0.000 0.203 74 K C -0.194 176.476 176.600 0.116 0.000 1.052 74 K CA 0.983 57.302 56.287 0.054 0.000 0.956 74 K CB 0.220 32.781 32.500 0.103 0.000 0.735 74 K HN 0.496 nan 8.250 nan 0.000 0.451 75 F N -2.794 117.130 119.950 -0.043 0.000 2.662 75 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 75 F C -1.395 174.467 175.800 0.103 0.000 1.113 75 F CA -1.744 56.230 58.000 -0.044 0.000 0.951 75 F CB 0.902 39.761 39.000 -0.234 0.000 1.344 75 F HN -0.268 nan 8.300 nan 0.000 0.462 76 Y N 2.524 122.910 120.300 0.142 0.000 2.338 76 Y HA 0.530 5.080 4.550 0.000 0.000 0.333 76 Y C -0.893 175.177 175.900 0.283 0.000 0.968 76 Y CA -1.856 56.320 58.100 0.127 0.000 1.123 76 Y CB 1.390 39.932 38.460 0.136 0.000 1.165 76 Y HN 0.933 nan 8.280 nan 0.000 0.452 77 R N 7.388 127.945 120.500 0.095 0.000 2.202 77 R HA 0.518 4.858 4.340 0.000 0.000 0.334 77 R C -1.633 174.446 176.300 -0.369 0.000 1.036 77 R CA -0.250 55.797 56.100 -0.089 0.000 0.878 77 R CB 0.162 30.535 30.300 0.122 0.000 1.067 77 R HN 0.590 nan 8.270 nan 0.000 0.457 78 F N 0.910 120.566 119.950 -0.490 0.000 2.629 78 F HA 0.628 5.155 4.527 -0.000 0.000 0.316 78 F C -0.903 174.795 175.800 -0.169 0.000 1.081 78 F CA -1.139 56.604 58.000 -0.428 0.000 0.954 78 F CB 1.418 40.059 39.000 -0.598 0.000 1.337 78 F HN 0.403 nan 8.300 nan 0.000 0.474 79 S N 1.388 117.134 115.700 0.077 0.000 2.621 79 S HA 0.779 5.249 4.470 0.000 0.000 0.302 79 S C -0.939 173.732 174.600 0.119 0.000 1.093 79 S CA -0.739 57.479 58.200 0.031 0.000 1.017 79 S CB 1.476 64.738 63.200 0.103 0.000 1.077 79 S HN 0.722 nan 8.310 nan 0.000 0.517 80 I N 2.136 122.682 120.570 -0.040 0.000 2.359 80 I HA 0.291 4.461 4.170 0.000 0.000 0.294 80 I C 0.362 176.569 176.117 0.150 0.000 0.987 80 I CA -0.510 60.632 61.300 -0.262 0.000 1.225 80 I CB 1.934 39.646 38.000 -0.481 0.000 1.366 80 I HN 0.755 nan 8.210 nan 0.000 0.466 81 S N 6.414 122.301 115.700 0.313 0.000 2.430 81 S HA 0.002 4.472 4.470 0.000 0.000 0.282 81 S C 0.855 175.727 174.600 0.453 0.000 1.186 81 S CA -0.386 58.070 58.200 0.426 0.000 1.060 81 S CB 0.171 63.645 63.200 0.456 0.000 0.966 81 S HN 0.694 nan 8.310 nan 0.000 0.501 82 W N 5.390 126.793 121.300 0.171 0.000 2.318 82 W HA -0.220 4.440 4.660 0.000 0.000 0.313 82 W C 2.000 178.536 176.519 0.030 0.000 1.221 82 W CA 1.710 58.998 57.345 -0.096 0.000 1.266 82 W CB -1.072 28.148 29.460 -0.401 0.000 1.150 82 W HN 0.855 nan 8.180 nan 0.000 0.496 83 A N 0.291 123.304 122.820 0.321 0.000 2.168 83 A HA -0.092 4.228 4.320 0.000 0.000 0.215 83 A C 2.071 179.776 177.584 0.201 0.000 1.152 83 A CA 1.061 53.210 52.037 0.185 0.000 0.716 83 A CB -0.578 18.499 19.000 0.129 0.000 0.794 83 A HN 0.355 nan 8.150 nan 0.000 0.465 84 R N -0.492 120.172 120.500 0.273 0.000 2.115 84 R HA -0.002 4.338 4.340 0.000 0.000 0.226 84 R C 1.553 178.016 176.300 0.271 0.000 1.100 84 R CA 1.115 57.366 56.100 0.252 0.000 0.980 84 R CB -0.185 30.331 30.300 0.359 0.000 0.875 84 R HN 0.439 nan 8.270 nan 0.000 0.445 85 I N 0.108 120.879 120.570 0.335 0.000 2.339 85 I HA 0.008 4.178 4.170 0.000 0.000 0.245 85 I C 0.875 177.117 176.117 0.208 0.000 1.096 85 I CA 0.687 62.159 61.300 0.287 0.000 1.408 85 I CB -0.578 37.639 38.000 0.361 0.000 1.092 85 I HN -0.067 nan 8.210 nan 0.000 0.423 86 A N 1.116 124.086 122.820 0.250 0.000 2.569 86 A HA 0.569 4.889 4.320 0.000 0.000 0.282 86 A C -1.973 175.678 177.584 0.112 0.000 1.165 86 A CA -0.934 51.213 52.037 0.183 0.000 0.747 86 A CB 0.809 19.965 19.000 0.259 0.000 1.215 86 A HN -0.052 nan 8.150 nan 0.000 0.431 87 P HA -0.197 nan 4.420 nan 0.000 0.217 87 P C 1.573 178.845 177.300 -0.047 0.000 1.148 87 P CA 2.182 65.291 63.100 0.015 0.000 0.828 87 P CB 0.294 31.995 31.700 0.002 0.000 0.783 88 S N -2.710 112.926 115.700 -0.107 0.000 2.528 88 S HA 0.268 4.738 4.470 0.000 0.000 0.219 88 S C 1.772 176.249 174.600 -0.205 0.000 0.985 88 S CA 0.576 58.644 58.200 -0.220 0.000 0.914 88 S CB -0.922 61.997 63.200 -0.468 0.000 0.776 88 S HN 0.282 nan 8.310 nan 0.000 0.526 89 G N 0.406 109.087 108.800 -0.200 0.000 2.225 89 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 89 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 89 G C 0.054 175.028 174.900 0.124 0.000 0.988 89 G CA 0.111 45.003 45.100 -0.347 0.000 0.625 89 G HN 0.762 nan 8.290 nan 0.000 0.527 90 V N 2.577 122.542 119.914 0.085 0.000 2.439 90 V HA 0.495 4.615 4.120 0.000 0.000 0.282 90 V C 1.259 177.471 176.094 0.197 0.000 1.039 90 V CA -0.433 61.997 62.300 0.217 0.000 0.913 90 V CB 1.580 33.479 31.823 0.126 0.000 0.983 90 V HN 0.200 nan 8.190 nan 0.000 0.460 91 M N 3.841 123.584 119.600 0.240 0.000 2.568 91 M HA 0.061 4.541 4.480 0.000 0.000 0.226 91 M C 1.594 177.971 176.300 0.129 0.000 1.148 91 M CA 0.234 55.649 55.300 0.193 0.000 1.007 91 M CB -1.367 31.349 32.600 0.194 0.000 1.651 91 M HN 0.869 nan 8.290 nan 0.000 0.488 92 N N -0.226 118.538 118.700 0.106 0.000 2.457 92 N HA -0.048 4.692 4.740 0.000 0.000 0.180 92 N C -0.208 175.337 175.510 0.058 0.000 1.050 92 N CA 0.296 53.392 53.050 0.076 0.000 0.906 92 N CB 0.097 38.622 38.487 0.063 0.000 0.968 92 N HN 0.030 nan 8.380 nan 0.000 0.445 93 S N 0.827 116.559 115.700 0.052 0.000 2.622 93 S HA 0.466 4.936 4.470 0.000 0.000 0.283 93 S C -0.424 174.205 174.600 0.049 0.000 1.197 93 S CA -0.740 57.482 58.200 0.036 0.000 1.146 93 S CB 0.482 63.686 63.200 0.006 0.000 1.007 93 S HN 0.158 nan 8.310 nan 0.000 0.478 94 L N 2.368 123.620 121.223 0.048 0.000 2.343 94 L HA 0.603 4.943 4.340 0.000 0.000 0.275 94 L C 0.209 177.098 176.870 0.032 0.000 1.056 94 L CA -0.833 54.029 54.840 0.037 0.000 0.804 94 L CB 1.003 43.060 42.059 -0.004 0.000 1.203 94 L HN 0.373 nan 8.230 nan 0.000 0.440 95 E N 3.375 123.600 120.200 0.042 0.000 2.063 95 E HA 0.287 4.637 4.350 0.000 0.000 0.265 95 E C -2.109 174.522 176.600 0.052 0.000 0.919 95 E CA -2.385 54.045 56.400 0.051 0.000 0.756 95 E CB 1.396 31.137 29.700 0.068 0.000 1.120 95 E HN 0.163 nan 8.360 nan 0.000 0.414 96 P HA -0.159 nan 4.420 nan 0.000 0.218 96 P C 0.407 177.758 177.300 0.085 0.000 1.148 96 P CA 1.352 64.482 63.100 0.051 0.000 0.822 96 P CB 0.300 32.035 31.700 0.058 0.000 0.784 97 K N -0.955 119.499 120.400 0.090 0.000 2.148 97 K HA -0.022 4.298 4.320 0.000 0.000 0.204 97 K C 2.321 179.018 176.600 0.162 0.000 1.050 97 K CA 1.415 57.769 56.287 0.113 0.000 0.942 97 K CB -0.865 31.696 32.500 0.101 0.000 0.724 97 K HN 0.170 nan 8.250 nan 0.000 0.446 98 G N 1.418 110.324 108.800 0.177 0.000 2.394 98 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 98 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 98 G C 1.505 176.618 174.900 0.355 0.000 1.165 98 G CA 0.446 45.703 45.100 0.262 0.000 0.784 98 G HN 0.108 nan 8.290 nan 0.000 0.535 99 I N 1.477 122.222 120.570 0.291 0.000 2.208 99 I HA -0.199 3.971 4.170 0.000 0.000 0.245 99 I C 3.276 179.604 176.117 0.351 0.000 1.097 99 I CA 0.987 62.506 61.300 0.365 0.000 1.363 99 I CB -0.165 37.851 38.000 0.027 0.000 1.051 99 I HN 0.243 nan 8.210 nan 0.000 0.413 100 A N 0.166 123.110 122.820 0.207 0.000 1.933 100 A HA -0.286 4.034 4.320 0.000 0.000 0.218 100 A C 2.287 179.900 177.584 0.049 0.000 1.175 100 A CA 1.580 53.700 52.037 0.138 0.000 0.628 100 A CB -1.000 18.061 19.000 0.101 0.000 0.814 100 A HN 0.531 nan 8.150 nan 0.000 0.444 101 Y N -0.496 119.718 120.300 -0.142 0.000 2.097 101 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 101 Y C 2.117 177.708 175.900 -0.515 0.000 1.152 101 Y CA 1.979 59.811 58.100 -0.446 0.000 1.136 101 Y CB -0.725 37.416 38.460 -0.533 0.000 0.975 101 Y HN 0.379 nan 8.280 nan 0.000 0.498 102 Y N 0.256 120.402 120.300 -0.257 0.000 2.293 102 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 102 Y C 2.470 178.162 175.900 -0.346 0.000 1.137 102 Y CA 1.382 59.199 58.100 -0.472 0.000 1.202 102 Y CB -0.852 37.342 38.460 -0.442 0.000 0.990 102 Y HN 0.190 nan 8.280 nan 0.000 0.537 103 N N 0.334 119.098 118.700 0.105 0.000 2.104 103 N HA -0.172 4.568 4.740 0.000 0.000 0.190 103 N C 1.400 176.895 175.510 -0.025 0.000 1.024 103 N CA 1.231 54.377 53.050 0.161 0.000 0.853 103 N CB -0.445 38.206 38.487 0.273 0.000 1.008 103 N HN 0.368 nan 8.380 nan 0.000 0.424 104 N N 0.999 119.603 118.700 -0.160 0.000 2.120 104 N HA -0.121 4.619 4.740 0.000 0.000 0.188 104 N C 1.775 177.124 175.510 -0.268 0.000 1.024 104 N CA 0.436 53.372 53.050 -0.190 0.000 0.852 104 N CB -0.563 37.773 38.487 -0.251 0.000 1.003 104 N HN 0.200 nan 8.380 nan 0.000 0.424 105 L N 1.206 122.056 121.223 -0.621 0.000 2.027 105 L HA 0.027 4.367 4.340 0.000 0.000 0.206 105 L C 1.951 178.680 176.870 -0.235 0.000 1.074 105 L CA 1.268 55.789 54.840 -0.532 0.000 0.745 105 L CB -0.687 40.816 42.059 -0.926 0.000 0.898 105 L HN 0.085 nan 8.230 nan 0.000 0.433 106 I N 0.128 120.593 120.570 -0.175 0.000 2.163 106 I HA -0.331 3.839 4.170 0.000 0.000 0.243 106 I C 2.067 178.203 176.117 0.031 0.000 1.085 106 I CA 1.419 62.718 61.300 -0.003 0.000 1.347 106 I CB -0.556 37.478 38.000 0.056 0.000 1.044 106 I HN 0.392 nan 8.210 nan 0.000 0.408 107 N N 0.371 119.086 118.700 0.026 0.000 2.188 107 N HA -0.203 4.537 4.740 0.000 0.000 0.184 107 N C 1.802 177.339 175.510 0.045 0.000 1.018 107 N CA 1.073 54.152 53.050 0.048 0.000 0.858 107 N CB -0.287 38.233 38.487 0.055 0.000 0.989 107 N HN 0.345 nan 8.380 nan 0.000 0.426 108 E N 1.006 121.234 120.200 0.047 0.000 2.072 108 E HA -0.012 4.338 4.350 0.000 0.000 0.191 108 E C 2.002 178.622 176.600 0.034 0.000 0.985 108 E CA 0.681 57.113 56.400 0.053 0.000 0.801 108 E CB -0.222 29.545 29.700 0.112 0.000 0.750 108 E HN 0.266 nan 8.360 nan 0.000 0.452 109 L N -0.004 121.242 121.223 0.039 0.000 2.017 109 L HA -0.171 4.169 4.340 0.000 0.000 0.208 109 L C 2.493 179.395 176.870 0.054 0.000 1.073 109 L CA 1.255 56.127 54.840 0.054 0.000 0.745 109 L CB -0.411 41.711 42.059 0.106 0.000 0.894 109 L HN 0.217 nan 8.230 nan 0.000 0.432 110 I N -0.280 120.325 120.570 0.059 0.000 2.315 110 I HA -0.299 3.871 4.170 0.000 0.000 0.248 110 I C 2.650 178.792 176.117 0.043 0.000 1.117 110 I CA 1.182 62.516 61.300 0.057 0.000 1.404 110 I CB -0.298 37.741 38.000 0.064 0.000 1.071 110 I HN 0.256 nan 8.210 nan 0.000 0.419 111 K N 1.044 121.466 120.400 0.036 0.000 2.152 111 K HA -0.174 4.146 4.320 0.000 0.000 0.206 111 K C 1.324 177.935 176.600 0.018 0.000 1.048 111 K CA 1.384 57.686 56.287 0.026 0.000 0.933 111 K CB -0.011 32.502 32.500 0.022 0.000 0.721 111 K HN 0.357 nan 8.250 nan 0.000 0.447 112 N N 1.006 119.716 118.700 0.016 0.000 2.268 112 N HA -0.037 4.703 4.740 0.000 0.000 0.204 112 N C -0.789 174.729 175.510 0.014 0.000 1.124 112 N CA 0.323 53.377 53.050 0.007 0.000 0.838 112 N CB 0.596 39.079 38.487 -0.006 0.000 0.994 112 N HN 0.156 nan 8.380 nan 0.000 0.489 113 D N 0.727 121.142 120.400 0.026 0.000 2.870 113 D HA -0.157 4.483 4.640 0.000 0.000 0.228 113 D C -0.420 175.903 176.300 0.039 0.000 1.147 113 D CA 0.767 54.787 54.000 0.032 0.000 0.757 113 D CB -1.304 39.510 40.800 0.024 0.000 1.091 113 D HN 0.396 nan 8.370 nan 0.000 0.429 114 I N 0.741 121.340 120.570 0.048 0.000 2.377 114 I HA 0.309 4.479 4.170 0.000 0.000 0.293 114 I C 1.070 177.246 176.117 0.097 0.000 0.987 114 I CA -0.870 60.470 61.300 0.067 0.000 1.185 114 I CB 1.499 39.535 38.000 0.061 0.000 1.341 114 I HN -0.156 nan 8.210 nan 0.000 0.455 115 I N 8.237 128.871 120.570 0.106 0.000 2.471 115 I HA 0.165 4.335 4.170 0.000 0.000 0.286 115 I C -1.995 174.200 176.117 0.130 0.000 1.079 115 I CA -1.561 59.795 61.300 0.092 0.000 1.398 115 I CB 0.538 38.542 38.000 0.006 0.000 1.403 115 I HN 0.269 nan 8.210 nan 0.000 0.530 116 P HA 0.132 nan 4.420 nan 0.000 0.282 116 P C -0.943 176.308 177.300 -0.082 0.000 1.262 116 P CA -0.407 62.773 63.100 0.133 0.000 0.773 116 P CB 1.358 33.154 31.700 0.159 0.000 0.879 117 L N 5.918 127.048 121.223 -0.155 0.000 2.316 117 L HA 0.360 4.700 4.340 0.000 0.000 0.280 117 L C -1.026 175.545 176.870 -0.500 0.000 1.006 117 L CA -0.617 54.065 54.840 -0.264 0.000 0.836 117 L CB 1.389 43.325 42.059 -0.206 0.000 1.221 117 L HN 0.042 nan 8.230 nan 0.000 0.418 118 V N 4.111 123.668 119.914 -0.595 0.000 2.370 118 V HA 0.438 4.558 4.120 0.000 0.000 0.279 118 V C 0.340 176.277 176.094 -0.262 0.000 1.029 118 V CA -0.435 61.426 62.300 -0.731 0.000 0.870 118 V CB 1.521 32.843 31.823 -0.835 0.000 0.984 118 V HN 0.804 nan 8.190 nan 0.000 0.451 119 T N 7.024 121.439 114.554 -0.232 0.000 2.728 119 T HA 0.304 4.654 4.350 0.000 0.000 0.296 119 T C 1.245 175.957 174.700 0.019 0.000 0.940 119 T CA -0.218 61.871 62.100 -0.019 0.000 1.013 119 T CB 0.980 69.881 68.868 0.055 0.000 0.912 119 T HN 0.517 nan 8.240 nan 0.000 0.484 120 M N 1.976 121.619 119.600 0.072 0.000 2.156 120 M HA 0.033 4.513 4.480 0.000 0.000 0.264 120 M C 0.260 176.758 176.300 0.330 0.000 1.067 120 M CA 1.419 56.756 55.300 0.061 0.000 1.131 120 M CB 0.065 32.594 32.600 -0.118 0.000 1.368 120 M HN 0.569 nan 8.290 nan 0.000 0.416 121 Y N -0.097 120.286 120.300 0.139 0.000 2.349 121 Y HA 0.278 4.828 4.550 -0.000 0.000 0.324 121 Y C -0.768 175.280 175.900 0.246 0.000 1.005 121 Y CA -0.967 57.280 58.100 0.246 0.000 1.240 121 Y CB 0.573 39.078 38.460 0.076 0.000 1.117 121 Y HN 0.071 nan 8.280 nan 0.000 0.463 122 H N 6.088 125.005 119.070 -0.254 0.000 2.500 122 H HA 0.217 4.773 4.556 -0.000 0.000 0.243 122 H C -0.836 174.289 175.328 -0.338 0.000 1.318 122 H CA -0.107 55.747 56.048 -0.323 0.000 1.077 122 H CB 0.053 29.684 29.762 -0.217 0.000 1.748 122 H HN 0.826 nan 8.280 nan 0.000 0.556 123 W N -0.043 120.785 121.300 -0.786 0.000 1.266 123 W HA -0.201 4.459 4.660 0.000 0.000 0.245 123 W C -0.431 176.138 176.519 0.083 0.000 1.005 123 W CA 0.524 57.651 57.345 -0.363 0.000 0.396 123 W CB -2.136 27.188 29.460 -0.226 0.000 2.016 123 W HN 0.565 nan 8.180 nan 0.000 1.120 124 D N 1.069 121.611 120.400 0.237 0.000 2.943 124 D HA 0.396 5.036 4.640 0.000 0.000 0.249 124 D C 0.254 176.848 176.300 0.490 0.000 1.231 124 D CA -0.406 53.872 54.000 0.463 0.000 0.979 124 D CB -0.250 40.807 40.800 0.428 0.000 1.053 124 D HN 0.091 nan 8.370 nan 0.000 0.504 125 L N 1.269 122.852 121.223 0.600 0.000 2.490 125 L HA 0.229 4.569 4.340 0.000 0.000 0.274 125 L C -2.339 174.562 176.870 0.052 0.000 1.201 125 L CA -1.193 53.888 54.840 0.402 0.000 0.869 125 L CB 0.250 42.506 42.059 0.329 0.000 1.123 125 L HN -0.013 nan 8.230 nan 0.000 0.484 126 P HA -0.021 nan 4.420 nan 0.000 0.265 126 P C -0.278 176.931 177.300 -0.151 0.000 1.193 126 P CA 0.093 63.067 63.100 -0.210 0.000 0.765 126 P CB 0.592 32.026 31.700 -0.442 0.000 0.823 127 Q N 3.639 123.410 119.800 -0.049 0.000 2.170 127 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 127 Q C 1.608 177.567 176.000 -0.068 0.000 0.976 127 Q CA 1.775 57.550 55.803 -0.047 0.000 0.858 127 Q CB -1.139 27.602 28.738 0.004 0.000 0.907 127 Q HN 0.530 nan 8.270 nan 0.000 0.433 128 Y N -0.006 120.196 120.300 -0.163 0.000 2.165 128 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 128 Y C 1.544 177.292 175.900 -0.254 0.000 1.155 128 Y CA 1.866 59.859 58.100 -0.179 0.000 1.164 128 Y CB -0.085 38.271 38.460 -0.172 0.000 0.978 128 Y HN 0.158 nan 8.280 nan 0.000 0.513 129 L N -0.187 120.877 121.223 -0.265 0.000 2.141 129 L HA -0.190 4.150 4.340 0.000 0.000 0.209 129 L C 2.454 179.096 176.870 -0.379 0.000 1.094 129 L CA 1.436 56.011 54.840 -0.442 0.000 0.763 129 L CB -0.596 41.105 42.059 -0.595 0.000 0.908 129 L HN 0.238 nan 8.230 nan 0.000 0.437 130 Q N 0.495 120.129 119.800 -0.276 0.000 2.167 130 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 130 Q C 1.562 177.455 176.000 -0.179 0.000 0.970 130 Q CA 1.595 57.290 55.803 -0.180 0.000 0.855 130 Q CB -0.135 28.529 28.738 -0.122 0.000 0.911 130 Q HN 0.350 nan 8.270 nan 0.000 0.438 131 D N -0.462 119.793 120.400 -0.240 0.000 2.310 131 D HA -0.084 4.556 4.640 0.000 0.000 0.212 131 D C 1.175 177.320 176.300 -0.258 0.000 0.965 131 D CA 0.612 54.468 54.000 -0.240 0.000 0.879 131 D CB 0.064 40.692 40.800 -0.287 0.000 0.921 131 D HN 0.348 nan 8.370 nan 0.000 0.510 132 L N -0.943 120.094 121.223 -0.310 0.000 2.554 132 L HA 0.154 4.494 4.340 0.000 0.000 0.226 132 L C 1.678 178.466 176.870 -0.137 0.000 1.137 132 L CA 0.554 55.254 54.840 -0.234 0.000 0.863 132 L CB 0.067 41.960 42.059 -0.276 0.000 0.985 132 L HN 0.150 nan 8.230 nan 0.000 0.451 133 G N -1.298 107.435 108.800 -0.111 0.000 2.201 133 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 133 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 133 G C 0.790 175.683 174.900 -0.010 0.000 0.994 133 G CA -0.242 44.839 45.100 -0.031 0.000 0.644 133 G HN 0.667 nan 8.290 nan 0.000 0.508 134 G N -0.349 108.369 108.800 -0.136 0.000 2.596 134 G HA2 -0.321 3.639 3.960 0.000 0.000 0.295 134 G HA3 -0.321 3.639 3.960 0.000 0.000 0.295 134 G C 0.870 175.563 174.900 -0.344 0.000 1.240 134 G CA 1.045 45.995 45.100 -0.250 0.000 0.985 134 G HN 1.061 nan 8.290 nan 0.000 0.555 135 W N 0.540 121.724 121.300 -0.194 0.000 2.595 135 W HA 0.203 4.863 4.660 0.000 0.000 0.257 135 W C 2.642 178.933 176.519 -0.379 0.000 1.267 135 W CA 1.233 58.380 57.345 -0.331 0.000 1.300 135 W CB -0.299 28.919 29.460 -0.405 0.000 1.120 135 W HN 0.682 nan 8.180 nan 0.000 0.618 136 V N -1.578 118.159 119.914 -0.295 0.000 3.573 136 V HA 0.057 4.177 4.120 0.000 0.000 0.270 136 V C 0.558 176.642 176.094 -0.018 0.000 1.221 136 V CA 0.552 62.774 62.300 -0.129 0.000 1.163 136 V CB -0.826 30.934 31.823 -0.104 0.000 0.847 136 V HN 0.085 nan 8.190 nan 0.000 0.468 137 N N 2.041 120.726 118.700 -0.024 0.000 2.426 137 N HA 0.342 5.082 4.740 0.000 0.000 0.257 137 N C -1.615 173.928 175.510 0.054 0.000 1.002 137 N CA -2.276 50.780 53.050 0.009 0.000 0.942 137 N CB 2.024 40.500 38.487 -0.019 0.000 1.112 137 N HN 0.094 nan 8.380 nan 0.000 0.499 138 P HA -0.137 nan 4.420 nan 0.000 0.221 138 P C 1.494 178.871 177.300 0.129 0.000 1.145 138 P CA 0.962 64.134 63.100 0.119 0.000 0.795 138 P CB -0.052 31.712 31.700 0.107 0.000 0.775 139 I N -4.804 115.837 120.570 0.118 0.000 2.700 139 I HA -0.143 4.027 4.170 0.000 0.000 0.261 139 I C 1.991 178.251 176.117 0.239 0.000 1.219 139 I CA 1.240 62.631 61.300 0.151 0.000 1.463 139 I CB -0.772 37.333 38.000 0.174 0.000 1.092 139 I HN -0.196 nan 8.210 nan 0.000 0.452 140 M N 2.360 122.078 119.600 0.196 0.000 2.279 140 M HA -0.162 4.318 4.480 0.000 0.000 0.264 140 M C 2.431 178.934 176.300 0.338 0.000 1.062 140 M CA 2.063 57.467 55.300 0.173 0.000 1.099 140 M CB -0.642 31.833 32.600 -0.209 0.000 1.394 140 M HN 0.604 nan 8.290 nan 0.000 0.426 141 S N -1.068 114.833 115.700 0.336 0.000 2.402 141 S HA -0.129 4.341 4.470 0.000 0.000 0.229 141 S C 1.643 176.449 174.600 0.343 0.000 1.021 141 S CA 1.315 59.755 58.200 0.399 0.000 0.974 141 S CB -0.635 62.733 63.200 0.281 0.000 0.800 141 S HN 0.472 nan 8.310 nan 0.000 0.484 142 D N 0.646 121.165 120.400 0.199 0.000 2.149 142 D HA -0.013 4.627 4.640 0.000 0.000 0.201 142 D C 1.617 177.951 176.300 0.057 0.000 0.972 142 D CA 1.046 55.086 54.000 0.066 0.000 0.835 142 D CB -0.421 40.329 40.800 -0.084 0.000 0.966 142 D HN 0.482 nan 8.370 nan 0.000 0.476 143 Y N 0.048 120.499 120.300 0.251 0.000 2.181 143 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 143 Y C 2.217 178.392 175.900 0.459 0.000 1.146 143 Y CA 0.670 58.969 58.100 0.332 0.000 1.164 143 Y CB -0.604 38.031 38.460 0.292 0.000 0.982 143 Y HN -0.058 nan 8.280 nan 0.000 0.515 144 F N 1.080 121.330 119.950 0.501 0.000 2.134 144 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 144 F C 2.438 178.311 175.800 0.121 0.000 1.097 144 F CA 1.781 59.978 58.000 0.329 0.000 1.264 144 F CB -0.370 38.934 39.000 0.505 0.000 1.001 144 F HN -0.099 nan 8.300 nan 0.000 0.479 145 K N 0.110 120.614 120.400 0.173 0.000 2.063 145 K HA -0.217 4.103 4.320 0.000 0.000 0.208 145 K C 1.944 178.475 176.600 -0.115 0.000 1.048 145 K CA 1.847 58.138 56.287 0.006 0.000 0.928 145 K CB -0.179 32.382 32.500 0.102 0.000 0.713 145 K HN 0.212 nan 8.250 nan 0.000 0.442 146 E N -0.171 120.019 120.200 -0.016 0.000 2.150 146 E HA -0.185 4.165 4.350 0.000 0.000 0.193 146 E C 1.796 178.354 176.600 -0.070 0.000 0.985 146 E CA 0.805 57.204 56.400 -0.002 0.000 0.814 146 E CB -0.386 29.366 29.700 0.087 0.000 0.752 146 E HN 0.432 nan 8.360 nan 0.000 0.466 147 Y N 1.708 121.814 120.300 -0.324 0.000 2.145 147 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 147 Y C 2.262 177.705 175.900 -0.762 0.000 1.145 147 Y CA 1.452 59.191 58.100 -0.602 0.000 1.148 147 Y CB -0.719 37.012 38.460 -1.216 0.000 0.981 147 Y HN -0.017 nan 8.280 nan 0.000 0.507 148 A N 1.023 123.148 122.820 -1.157 0.000 1.908 148 A HA -0.240 4.080 4.320 0.000 0.000 0.218 148 A C 2.484 179.318 177.584 -1.250 0.000 1.181 148 A CA 1.902 53.065 52.037 -1.456 0.000 0.627 148 A CB -0.935 17.303 19.000 -1.270 0.000 0.818 148 A HN 0.556 nan 8.150 nan 0.000 0.445 149 R N -0.378 119.769 120.500 -0.589 0.000 2.096 149 R HA -0.139 4.201 4.340 0.000 0.000 0.240 149 R C 1.962 178.087 176.300 -0.291 0.000 1.139 149 R CA 2.038 57.990 56.100 -0.248 0.000 0.952 149 R CB -0.476 29.834 30.300 0.016 0.000 0.854 149 R HN 0.335 nan 8.270 nan 0.000 0.436 150 V N 1.463 121.224 119.914 -0.255 0.000 2.358 150 V HA -0.247 3.873 4.120 0.000 0.000 0.246 150 V C 2.426 178.405 176.094 -0.192 0.000 1.047 150 V CA 1.664 63.909 62.300 -0.092 0.000 1.035 150 V CB -0.387 31.425 31.823 -0.018 0.000 0.658 150 V HN 0.340 nan 8.190 nan 0.000 0.452 151 L N -1.234 119.699 121.223 -0.483 0.000 2.012 151 L HA -0.175 4.165 4.340 0.000 0.000 0.210 151 L C 2.518 179.242 176.870 -0.243 0.000 1.073 151 L CA 1.661 56.298 54.840 -0.338 0.000 0.748 151 L CB -0.761 40.889 42.059 -0.682 0.000 0.891 151 L HN 0.253 nan 8.230 nan 0.000 0.431 152 F N 0.211 119.796 119.950 -0.609 0.000 2.134 152 F HA -0.185 4.342 4.527 0.000 0.000 0.299 152 F C 2.744 178.274 175.800 -0.451 0.000 1.097 152 F CA 1.395 58.967 58.000 -0.713 0.000 1.264 152 F CB -1.629 36.409 39.000 -1.603 0.000 1.001 152 F HN 0.013 nan 8.300 nan 0.000 0.479 153 T N -1.185 113.232 114.554 -0.228 0.000 2.708 153 T HA -0.212 4.138 4.350 0.000 0.000 0.266 153 T C 1.754 176.336 174.700 -0.196 0.000 1.037 153 T CA 1.642 63.709 62.100 -0.054 0.000 1.146 153 T CB -0.535 68.314 68.868 -0.033 0.000 0.865 153 T HN 0.197 nan 8.240 nan 0.000 0.435 154 Y N -0.692 119.428 120.300 -0.299 0.000 2.397 154 Y HA 0.209 4.759 4.550 0.000 0.000 0.292 154 Y C 1.499 177.130 175.900 -0.448 0.000 1.115 154 Y CA 0.444 58.232 58.100 -0.520 0.000 1.208 154 Y CB 0.157 38.029 38.460 -0.980 0.000 1.046 154 Y HN 0.203 nan 8.280 nan 0.000 0.552 155 F N -2.893 117.234 119.950 0.294 0.000 2.752 155 F HA 0.347 4.874 4.527 -0.000 0.000 0.310 155 F C 2.145 178.123 175.800 0.297 0.000 1.097 155 F CA 0.084 58.250 58.000 0.277 0.000 1.238 155 F CB -0.637 38.535 39.000 0.287 0.000 1.061 155 F HN -0.150 nan 8.300 nan 0.000 0.591 156 G N 0.645 109.754 108.800 0.515 0.000 2.598 156 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 156 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 156 G C 1.360 176.457 174.900 0.328 0.000 1.131 156 G CA 0.986 46.416 45.100 0.551 0.000 0.785 156 G HN 0.420 nan 8.290 nan 0.000 0.539 157 D N 0.586 121.128 120.400 0.238 0.000 2.219 157 D HA -0.093 4.547 4.640 0.000 0.000 0.205 157 D C 2.152 178.541 176.300 0.147 0.000 0.970 157 D CA 0.668 54.765 54.000 0.162 0.000 0.851 157 D CB -0.153 40.719 40.800 0.120 0.000 0.943 157 D HN 0.353 nan 8.370 nan 0.000 0.488 158 R N -0.320 120.281 120.500 0.169 0.000 2.257 158 R HA 0.238 4.578 4.340 0.000 0.000 0.195 158 R C 0.222 176.571 176.300 0.083 0.000 0.921 158 R CA -0.065 56.111 56.100 0.127 0.000 1.069 158 R CB 1.114 31.497 30.300 0.138 0.000 1.115 158 R HN -0.049 nan 8.270 nan 0.000 0.571 159 V N 2.852 122.798 119.914 0.054 0.000 2.432 159 V HA 0.126 4.246 4.120 0.000 0.000 0.271 159 V C 0.437 176.429 176.094 -0.170 0.000 1.046 159 V CA 0.171 62.354 62.300 -0.195 0.000 0.945 159 V CB 1.486 32.944 31.823 -0.607 0.000 0.992 159 V HN 0.153 nan 8.190 nan 0.000 0.471 160 K N 3.156 123.470 120.400 -0.143 0.000 2.402 160 K HA 0.193 4.513 4.320 0.000 0.000 0.204 160 K C -0.793 175.638 176.600 -0.282 0.000 1.056 160 K CA 0.142 56.370 56.287 -0.099 0.000 1.069 160 K CB 0.738 33.212 32.500 -0.043 0.000 0.888 160 K HN 0.643 nan 8.250 nan 0.000 0.546 161 W N 0.477 121.540 121.300 -0.396 0.000 2.715 161 W HA 0.346 5.006 4.660 -0.000 0.000 0.331 161 W C -1.151 175.130 176.519 -0.398 0.000 1.031 161 W CA -0.520 56.661 57.345 -0.273 0.000 1.237 161 W CB 0.871 30.147 29.460 -0.307 0.000 1.378 161 W HN -0.120 nan 8.180 nan 0.000 0.454 162 W N 4.906 126.305 121.300 0.165 0.000 2.819 162 W HA 0.679 5.339 4.660 0.000 0.000 0.337 162 W C -0.767 175.813 176.519 0.102 0.000 1.077 162 W CA -0.865 56.510 57.345 0.051 0.000 1.226 162 W CB 1.279 30.709 29.460 -0.050 0.000 1.419 162 W HN -0.171 nan 8.180 nan 0.000 0.502 163 I N 2.772 123.519 120.570 0.296 0.000 2.406 163 I HA 0.145 4.315 4.170 0.000 0.000 0.290 163 I C 1.328 177.540 176.117 0.158 0.000 0.999 163 I CA -0.607 60.803 61.300 0.183 0.000 1.124 163 I CB 1.289 39.359 38.000 0.116 0.000 1.289 163 I HN 0.689 nan 8.210 nan 0.000 0.441 164 T N 3.347 118.003 114.554 0.169 0.000 2.668 164 T HA 0.037 4.387 4.350 0.000 0.000 0.258 164 T C 0.485 175.087 174.700 -0.163 0.000 1.051 164 T CA 1.060 63.236 62.100 0.127 0.000 1.155 164 T CB -0.156 68.938 68.868 0.377 0.000 0.864 164 T HN 0.217 nan 8.240 nan 0.000 0.413 165 F N 1.980 121.939 119.950 0.015 0.000 2.482 165 F HA 0.536 5.063 4.527 -0.000 0.000 0.331 165 F C -0.013 175.719 175.800 -0.114 0.000 1.115 165 F CA -1.505 56.455 58.000 -0.068 0.000 0.955 165 F CB 1.456 40.267 39.000 -0.314 0.000 1.136 165 F HN 0.089 nan 8.300 nan 0.000 0.452 166 N N 2.602 121.334 118.700 0.053 0.000 2.422 166 N HA 0.148 4.888 4.740 0.000 0.000 0.264 166 N C -0.736 174.771 175.510 -0.004 0.000 1.063 166 N CA 0.020 52.994 53.050 -0.126 0.000 0.959 166 N CB 0.285 38.400 38.487 -0.621 0.000 1.087 166 N HN 0.644 nan 8.380 nan 0.000 0.483 167 E N 2.008 122.151 120.200 -0.095 0.000 2.273 167 E HA -0.169 4.181 4.350 0.000 0.000 0.177 167 E C -1.739 174.672 176.600 -0.315 0.000 1.511 167 E CA 0.086 56.414 56.400 -0.121 0.000 0.675 167 E CB -0.600 29.138 29.700 0.063 0.000 1.094 167 E HN 0.684 nan 8.360 nan 0.000 0.348 168 P HA -0.196 nan 4.420 nan 0.000 0.218 168 P C 1.467 178.298 177.300 -0.782 0.000 1.146 168 P CA 1.020 63.569 63.100 -0.920 0.000 0.813 168 P CB 0.069 30.777 31.700 -1.652 0.000 0.778 169 I N -0.431 119.802 120.570 -0.562 0.000 2.286 169 I HA -0.242 3.928 4.170 0.000 0.000 0.248 169 I C 2.191 178.218 176.117 -0.151 0.000 1.115 169 I CA 1.475 62.706 61.300 -0.115 0.000 1.392 169 I CB -0.251 37.887 38.000 0.230 0.000 1.065 169 I HN -0.106 nan 8.210 nan 0.000 0.418 170 A N -0.157 122.446 122.820 -0.362 0.000 1.929 170 A HA -0.119 4.201 4.320 0.000 0.000 0.216 170 A C 2.264 179.299 177.584 -0.914 0.000 1.176 170 A CA 1.545 53.162 52.037 -0.700 0.000 0.628 170 A CB -0.897 17.401 19.000 -1.170 0.000 0.816 170 A HN 0.325 nan 8.150 nan 0.000 0.444 171 V N -0.506 118.889 119.914 -0.864 0.000 2.287 171 V HA -0.361 3.759 4.120 0.000 0.000 0.248 171 V C 2.662 178.664 176.094 -0.153 0.000 1.053 171 V CA 2.149 64.105 62.300 -0.573 0.000 1.027 171 V CB -1.238 30.309 31.823 -0.459 0.000 0.646 171 V HN 0.715 nan 8.190 nan 0.000 0.447 172 C N -0.199 119.008 119.300 -0.156 0.000 2.413 172 C HA -0.177 4.283 4.460 0.000 0.000 0.276 172 C C 2.705 177.847 174.990 0.252 0.000 1.248 172 C CA 1.048 60.090 59.018 0.040 0.000 1.742 172 C CB -1.070 26.573 27.740 -0.163 0.000 2.017 172 C HN 0.538 nan 8.230 nan 0.000 0.481 173 K N 0.495 121.012 120.400 0.195 0.000 2.280 173 K HA -0.058 4.262 4.320 0.000 0.000 0.202 173 K C 2.112 178.781 176.600 0.115 0.000 1.047 173 K CA 1.317 57.730 56.287 0.211 0.000 0.942 173 K CB -0.379 32.241 32.500 0.200 0.000 0.739 173 K HN 0.628 nan 8.250 nan 0.000 0.457 174 G N -0.171 108.667 108.800 0.063 0.000 2.443 174 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 174 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 174 G C 1.018 175.790 174.900 -0.213 0.000 1.131 174 G CA 0.608 45.648 45.100 -0.100 0.000 0.775 174 G HN 0.273 nan 8.290 nan 0.000 0.547 175 Y N 0.923 121.238 120.300 0.025 0.000 2.436 175 Y HA 0.056 4.606 4.550 -0.000 0.000 0.288 175 Y C 3.052 178.977 175.900 0.042 0.000 1.112 175 Y CA 1.073 59.198 58.100 0.042 0.000 1.220 175 Y CB 0.395 38.900 38.460 0.075 0.000 1.073 175 Y HN 0.299 nan 8.280 nan 0.000 0.552 176 S N -0.084 115.736 115.700 0.200 0.000 2.502 176 S HA 0.062 4.532 4.470 0.000 0.000 0.228 176 S C 1.162 175.764 174.600 0.003 0.000 1.061 176 S CA 0.569 58.834 58.200 0.109 0.000 0.935 176 S CB -0.478 62.803 63.200 0.135 0.000 0.809 176 S HN 0.471 nan 8.310 nan 0.000 0.510 177 I N -2.620 117.941 120.570 -0.015 0.000 3.813 177 I HA 0.507 4.677 4.170 0.000 0.000 0.323 177 I C -0.378 175.704 176.117 -0.058 0.000 1.536 177 I CA -0.799 60.465 61.300 -0.061 0.000 1.083 177 I CB -0.024 37.912 38.000 -0.105 0.000 1.265 177 I HN -0.073 nan 8.210 nan 0.000 0.507 178 K N 1.126 121.501 120.400 -0.042 0.000 3.077 178 K HA -0.230 4.090 4.320 0.000 0.000 0.264 178 K C 0.961 177.550 176.600 -0.018 0.000 1.008 178 K CA 0.627 56.909 56.287 -0.009 0.000 0.740 178 K CB -1.364 31.144 32.500 0.014 0.000 1.273 178 K HN 0.729 nan 8.250 nan 0.000 0.477 179 A N -0.609 122.070 122.820 -0.235 0.000 2.197 179 A HA 0.260 4.580 4.320 0.000 0.000 0.210 179 A C 0.078 176.716 177.584 -1.576 0.000 1.180 179 A CA 0.747 52.386 52.037 -0.663 0.000 0.846 179 A CB 0.314 18.968 19.000 -0.577 0.000 0.884 179 A HN 0.346 nan 8.150 nan 0.000 0.487 180 Y N -2.771 117.072 120.300 -0.761 0.000 2.689 180 Y HA 0.567 5.117 4.550 -0.000 0.000 0.333 180 Y C 0.389 175.983 175.900 -0.510 0.000 1.208 180 Y CA -1.151 56.492 58.100 -0.761 0.000 1.055 180 Y CB 0.827 38.984 38.460 -0.505 0.000 1.304 180 Y HN 0.100 nan 8.280 nan 0.000 0.455 181 A N 2.408 124.822 122.820 -0.675 0.000 2.520 181 A HA 0.233 4.553 4.320 0.000 0.000 0.235 181 A C -1.870 175.401 177.584 -0.521 0.000 1.065 181 A CA -0.705 50.862 52.037 -0.783 0.000 0.764 181 A CB -0.394 17.673 19.000 -1.554 0.000 1.002 181 A HN 0.524 nan 8.150 nan 0.000 0.502 182 P HA 0.027 nan 4.420 nan 0.000 0.255 182 P C 0.028 177.141 177.300 -0.312 0.000 1.301 182 P CA 0.084 62.919 63.100 -0.443 0.000 0.817 182 P CB -0.367 31.066 31.700 -0.445 0.000 1.259 183 N N -0.563 117.988 118.700 -0.248 0.000 2.780 183 N HA -0.131 4.609 4.740 0.000 0.000 0.247 183 N C -0.936 174.513 175.510 -0.101 0.000 1.076 183 N CA 0.430 53.425 53.050 -0.091 0.000 0.688 183 N CB -1.876 36.589 38.487 -0.037 0.000 0.957 183 N HN 0.185 nan 8.380 nan 0.000 0.551 184 L N -0.459 120.685 121.223 -0.130 0.000 2.332 184 L HA 0.516 4.856 4.340 0.000 0.000 0.269 184 L C 0.938 177.792 176.870 -0.026 0.000 1.016 184 L CA -0.892 53.906 54.840 -0.070 0.000 0.809 184 L CB 1.249 43.274 42.059 -0.058 0.000 1.280 184 L HN 0.094 nan 8.230 nan 0.000 0.447 185 N N 0.602 119.297 118.700 -0.008 0.000 2.660 185 N HA 0.283 5.023 4.740 0.000 0.000 0.316 185 N C 0.347 175.862 175.510 0.008 0.000 1.774 185 N CA -0.012 53.034 53.050 -0.007 0.000 0.946 185 N CB 0.230 38.705 38.487 -0.021 0.000 1.322 185 N HN 0.533 nan 8.380 nan 0.000 0.492 186 L N 0.228 121.476 121.223 0.042 0.000 2.552 186 L HA 0.134 4.474 4.340 0.000 0.000 0.227 186 L C 0.650 177.537 176.870 0.029 0.000 1.146 186 L CA 0.262 55.135 54.840 0.054 0.000 0.858 186 L CB -0.363 41.763 42.059 0.111 0.000 0.969 186 L HN 0.288 nan 8.230 nan 0.000 0.451 187 K N -1.286 119.112 120.400 -0.003 0.000 1.462 187 K HA -0.257 4.063 4.320 0.000 0.000 0.669 187 K C 1.255 177.813 176.600 -0.070 0.000 1.902 187 K CA 1.005 57.260 56.287 -0.055 0.000 1.050 187 K CB -1.178 31.292 32.500 -0.049 0.000 1.861 187 K HN 0.215 nan 8.250 nan 0.000 0.563 188 T N -1.916 112.568 114.554 -0.116 0.000 2.833 188 T HA -0.161 4.189 4.350 0.000 0.000 0.269 188 T C 1.801 176.450 174.700 -0.085 0.000 1.054 188 T CA 2.052 64.031 62.100 -0.202 0.000 1.135 188 T CB -0.517 68.270 68.868 -0.134 0.000 0.869 188 T HN 0.531 nan 8.240 nan 0.000 0.466 189 T N 1.681 116.261 114.554 0.043 0.000 2.652 189 T HA -0.017 4.333 4.350 0.000 0.000 0.267 189 T C 2.289 177.064 174.700 0.125 0.000 1.039 189 T CA 1.617 63.789 62.100 0.120 0.000 1.153 189 T CB -1.109 67.810 68.868 0.084 0.000 0.863 189 T HN 0.636 nan 8.240 nan 0.000 0.428 190 G N 0.066 108.926 108.800 0.100 0.000 2.408 190 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 190 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 190 G C 1.298 176.286 174.900 0.146 0.000 1.150 190 G CA 0.667 45.842 45.100 0.126 0.000 0.776 190 G HN 0.585 nan 8.290 nan 0.000 0.542 191 H N -0.547 118.506 119.070 -0.028 0.000 2.289 191 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 191 H C 2.307 177.698 175.328 0.105 0.000 1.091 191 H CA 1.962 57.986 56.048 -0.040 0.000 1.274 191 H CB 0.062 29.625 29.762 -0.332 0.000 1.364 191 H HN 0.443 nan 8.280 nan 0.000 0.490 192 Y N 0.295 120.741 120.300 0.244 0.000 2.314 192 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 192 Y C 2.785 178.798 175.900 0.187 0.000 1.129 192 Y CA 0.368 58.591 58.100 0.204 0.000 1.201 192 Y CB -0.528 37.931 38.460 -0.002 0.000 0.999 192 Y HN 0.131 nan 8.280 nan 0.000 0.541 193 L N -0.638 120.735 121.223 0.249 0.000 2.046 193 L HA -0.246 4.094 4.340 0.000 0.000 0.208 193 L C 2.644 179.594 176.870 0.135 0.000 1.077 193 L CA 1.315 56.254 54.840 0.165 0.000 0.747 193 L CB -0.790 41.333 42.059 0.105 0.000 0.896 193 L HN 0.236 nan 8.230 nan 0.000 0.432 194 A N 0.025 122.875 122.820 0.050 0.000 1.930 194 A HA -0.091 4.229 4.320 0.000 0.000 0.217 194 A C 2.386 179.943 177.584 -0.045 0.000 1.175 194 A CA 1.580 53.578 52.037 -0.066 0.000 0.627 194 A CB -1.147 17.725 19.000 -0.215 0.000 0.815 194 A HN 0.447 nan 8.150 nan 0.000 0.443 195 G N -1.455 107.395 108.800 0.083 0.000 2.402 195 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 195 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 195 G C 1.502 176.497 174.900 0.158 0.000 1.162 195 G CA 1.347 46.478 45.100 0.052 0.000 0.777 195 G HN 0.691 nan 8.290 nan 0.000 0.539 196 H N 0.481 119.662 119.070 0.186 0.000 2.321 196 H HA -0.029 4.527 4.556 0.000 0.000 0.300 196 H C 2.783 178.180 175.328 0.115 0.000 1.087 196 H CA 2.095 58.254 56.048 0.184 0.000 1.319 196 H CB -0.120 29.715 29.762 0.122 0.000 1.379 196 H HN 0.276 nan 8.280 nan 0.000 0.501 197 T N 0.236 114.885 114.554 0.157 0.000 2.777 197 T HA -0.145 4.205 4.350 0.000 0.000 0.266 197 T C 1.909 176.607 174.700 -0.004 0.000 1.040 197 T CA 1.425 63.607 62.100 0.136 0.000 1.141 197 T CB -0.140 68.873 68.868 0.242 0.000 0.868 197 T HN 0.461 nan 8.240 nan 0.000 0.444 198 Q N 0.397 120.017 119.800 -0.300 0.000 2.084 198 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 198 Q C 2.377 177.962 176.000 -0.692 0.000 0.978 198 Q CA 1.113 56.335 55.803 -0.968 0.000 0.844 198 Q CB -0.400 27.465 28.738 -1.454 0.000 0.898 198 Q HN 0.456 nan 8.270 nan 0.000 0.426 199 L N 0.199 121.236 121.223 -0.310 0.000 2.017 199 L HA -0.212 4.128 4.340 0.000 0.000 0.208 199 L C 2.296 179.146 176.870 -0.033 0.000 1.073 199 L CA 1.066 55.835 54.840 -0.120 0.000 0.745 199 L CB -0.314 41.780 42.059 0.058 0.000 0.894 199 L HN 0.260 nan 8.230 nan 0.000 0.432 200 I N -0.428 120.132 120.570 -0.018 0.000 2.286 200 I HA -0.298 3.872 4.170 0.000 0.000 0.248 200 I C 2.762 178.945 176.117 0.109 0.000 1.115 200 I CA 1.081 62.404 61.300 0.039 0.000 1.392 200 I CB -0.461 37.569 38.000 0.050 0.000 1.065 200 I HN 0.224 nan 8.210 nan 0.000 0.418 201 A N 0.197 123.099 122.820 0.138 0.000 1.883 201 A HA -0.301 4.019 4.320 0.000 0.000 0.217 201 A C 2.358 180.170 177.584 0.379 0.000 1.186 201 A CA 1.908 54.135 52.037 0.318 0.000 0.624 201 A CB -1.132 18.064 19.000 0.327 0.000 0.822 201 A HN 0.539 nan 8.150 nan 0.000 0.444 202 H N -0.257 118.914 119.070 0.168 0.000 2.290 202 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 202 H C 2.292 177.721 175.328 0.169 0.000 1.087 202 H CA 2.076 58.250 56.048 0.211 0.000 1.291 202 H CB -0.529 29.248 29.762 0.024 0.000 1.369 202 H HN 0.402 nan 8.280 nan 0.000 0.492 203 G N 0.700 109.511 108.800 0.017 0.000 2.418 203 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 203 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 203 G C 1.916 176.832 174.900 0.026 0.000 1.158 203 G CA 0.771 45.844 45.100 -0.045 0.000 0.771 203 G HN 0.376 nan 8.290 nan 0.000 0.545 204 K N 0.513 120.968 120.400 0.092 0.000 2.057 204 K HA 0.033 4.353 4.320 0.000 0.000 0.207 204 K C 2.946 179.624 176.600 0.132 0.000 1.049 204 K CA 1.029 57.387 56.287 0.117 0.000 0.931 204 K CB -0.214 32.379 32.500 0.154 0.000 0.714 204 K HN 0.276 nan 8.250 nan 0.000 0.440 205 A N 0.540 123.462 122.820 0.170 0.000 1.898 205 A HA -0.194 4.126 4.320 0.000 0.000 0.216 205 A C 2.049 179.712 177.584 0.133 0.000 1.181 205 A CA 1.194 53.320 52.037 0.149 0.000 0.620 205 A CB -0.735 18.373 19.000 0.180 0.000 0.819 205 A HN 0.415 nan 8.150 nan 0.000 0.442 206 Y N 0.361 120.599 120.300 -0.104 0.000 2.145 206 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 206 Y C 2.525 178.405 175.900 -0.034 0.000 1.145 206 Y CA 1.963 59.984 58.100 -0.132 0.000 1.148 206 Y CB -0.001 38.281 38.460 -0.298 0.000 0.981 206 Y HN 0.151 nan 8.280 nan 0.000 0.507 207 R N -0.037 120.564 120.500 0.167 0.000 2.092 207 R HA -0.118 4.222 4.340 0.000 0.000 0.231 207 R C 2.185 178.495 176.300 0.017 0.000 1.119 207 R CA 1.136 57.292 56.100 0.094 0.000 0.970 207 R CB -1.332 29.018 30.300 0.083 0.000 0.864 207 R HN 0.423 nan 8.270 nan 0.000 0.440 208 L N 0.189 121.450 121.223 0.062 0.000 2.012 208 L HA -0.205 4.135 4.340 0.000 0.000 0.210 208 L C 2.228 179.142 176.870 0.073 0.000 1.073 208 L CA 1.726 56.623 54.840 0.096 0.000 0.748 208 L CB -0.876 41.300 42.059 0.195 0.000 0.891 208 L HN 0.088 nan 8.230 nan 0.000 0.431 209 Y N 0.696 120.886 120.300 -0.182 0.000 2.097 209 Y HA -0.308 4.241 4.550 -0.000 0.000 0.282 209 Y C 2.710 178.391 175.900 -0.366 0.000 1.152 209 Y CA 2.347 60.144 58.100 -0.506 0.000 1.136 209 Y CB -0.410 37.481 38.460 -0.947 0.000 0.975 209 Y HN 0.489 nan 8.280 nan 0.000 0.498 210 E N -0.438 119.562 120.200 -0.333 0.000 2.097 210 E HA -0.247 4.103 4.350 0.000 0.000 0.196 210 E C 1.944 178.379 176.600 -0.275 0.000 1.000 210 E CA 1.675 57.882 56.400 -0.321 0.000 0.804 210 E CB 0.003 29.587 29.700 -0.194 0.000 0.740 210 E HN 0.496 nan 8.360 nan 0.000 0.454 211 E N -0.527 119.546 120.200 -0.212 0.000 2.076 211 E HA -0.081 4.269 4.350 0.000 0.000 0.190 211 E C 1.886 178.316 176.600 -0.282 0.000 0.979 211 E CA 0.884 57.166 56.400 -0.196 0.000 0.807 211 E CB 0.062 29.683 29.700 -0.131 0.000 0.761 211 E HN 0.370 nan 8.360 nan 0.000 0.454 212 M N -1.465 117.914 119.600 -0.368 0.000 2.491 212 M HA 0.186 4.666 4.480 0.000 0.000 0.259 212 M C 1.027 176.759 176.300 -0.947 0.000 1.163 212 M CA 0.468 55.390 55.300 -0.629 0.000 1.109 212 M CB 0.052 32.221 32.600 -0.720 0.000 1.353 212 M HN -0.000 nan 8.290 nan 0.000 0.500 213 F N -0.237 119.404 119.950 -0.515 0.000 2.577 213 F HA 0.261 4.788 4.527 -0.000 0.000 0.282 213 F C 2.211 177.529 175.800 -0.802 0.000 0.957 213 F CA 0.082 57.709 58.000 -0.621 0.000 1.168 213 F CB -0.190 38.381 39.000 -0.715 0.000 0.958 213 F HN -0.069 nan 8.300 nan 0.000 0.702 214 K N 1.127 120.918 120.400 -1.015 0.000 2.063 214 K HA -0.142 4.178 4.320 0.000 0.000 0.208 214 K C -1.009 175.369 176.600 -0.370 0.000 1.048 214 K CA 1.775 57.574 56.287 -0.814 0.000 0.928 214 K CB -1.056 31.020 32.500 -0.707 0.000 0.713 214 K HN 0.086 nan 8.250 nan 0.000 0.442 215 P HA -0.159 nan 4.420 nan 0.000 0.217 215 P C 0.972 178.181 177.300 -0.152 0.000 1.148 215 P CA 1.895 64.875 63.100 -0.200 0.000 0.828 215 P CB -0.030 31.552 31.700 -0.196 0.000 0.783 216 T N -5.199 109.262 114.554 -0.156 0.000 3.039 216 T HA 0.086 4.436 4.350 0.000 0.000 0.250 216 T C 1.775 176.446 174.700 -0.049 0.000 1.052 216 T CA 0.330 62.376 62.100 -0.090 0.000 1.125 216 T CB -0.483 68.339 68.868 -0.077 0.000 0.908 216 T HN 0.120 nan 8.240 nan 0.000 0.473 217 Q N 0.839 120.604 119.800 -0.058 0.000 2.373 217 Q HA 0.264 4.604 4.340 0.000 0.000 0.210 217 Q C 0.264 176.289 176.000 0.043 0.000 0.913 217 Q CA -0.090 55.734 55.803 0.036 0.000 0.911 217 Q CB 0.103 28.920 28.738 0.132 0.000 1.040 217 Q HN 0.588 nan 8.270 nan 0.000 0.521 218 N N 0.498 119.184 118.700 -0.023 0.000 2.738 218 N HA -0.153 4.587 4.740 0.000 0.000 0.249 218 N C -0.468 175.057 175.510 0.024 0.000 1.047 218 N CA -0.128 52.912 53.050 -0.017 0.000 0.707 218 N CB -0.531 37.939 38.487 -0.028 0.000 0.937 218 N HN 0.350 nan 8.380 nan 0.000 0.545 219 G N 0.088 108.985 108.800 0.163 0.000 2.753 219 G HA2 0.670 4.630 3.960 0.000 0.000 0.285 219 G HA3 0.670 4.630 3.960 0.000 0.000 0.285 219 G C -0.730 174.177 174.900 0.012 0.000 1.344 219 G CA -0.451 44.696 45.100 0.079 0.000 1.050 219 G HN 0.145 nan 8.290 nan 0.000 0.532 220 K N -0.764 119.548 120.400 -0.148 0.000 2.375 220 K HA 0.609 4.929 4.320 0.000 0.000 0.249 220 K C -1.174 175.494 176.600 0.114 0.000 0.942 220 K CA -0.477 55.763 56.287 -0.078 0.000 0.806 220 K CB 2.765 35.081 32.500 -0.306 0.000 1.227 220 K HN 0.287 nan 8.250 nan 0.000 0.430 221 I N 0.746 121.397 120.570 0.135 0.000 2.545 221 I HA 0.371 4.541 4.170 0.000 0.000 0.292 221 I C -0.354 175.740 176.117 -0.038 0.000 1.040 221 I CA -0.458 60.919 61.300 0.128 0.000 1.068 221 I CB 2.189 40.197 38.000 0.013 0.000 1.251 221 I HN 0.572 nan 8.210 nan 0.000 0.424 222 S N 5.189 120.778 115.700 -0.185 0.000 2.903 222 S HA 0.727 5.197 4.470 0.000 0.000 0.314 222 S C -1.607 172.912 174.600 -0.135 0.000 1.177 222 S CA -0.575 57.372 58.200 -0.421 0.000 0.859 222 S CB 1.822 64.264 63.200 -1.264 0.000 1.265 222 S HN 0.545 nan 8.310 nan 0.000 0.584 223 I N 1.110 121.504 120.570 -0.294 0.000 2.571 223 I HA 0.495 4.665 4.170 0.000 0.000 0.289 223 I C -1.132 174.818 176.117 -0.279 0.000 1.115 223 I CA -0.282 60.864 61.300 -0.256 0.000 1.045 223 I CB 2.085 39.771 38.000 -0.524 0.000 1.238 223 I HN 0.489 nan 8.210 nan 0.000 0.424 224 S N 8.085 123.688 115.700 -0.160 0.000 2.494 224 S HA 0.470 4.940 4.470 0.000 0.000 0.312 224 S C -0.102 174.417 174.600 -0.135 0.000 1.121 224 S CA -0.330 57.803 58.200 -0.112 0.000 1.068 224 S CB -0.383 62.795 63.200 -0.037 0.000 1.141 224 S HN 0.352 nan 8.310 nan 0.000 0.527 225 I N 3.607 124.100 120.570 -0.127 0.000 2.342 225 I HA 0.259 4.429 4.170 0.000 0.000 0.291 225 I C 0.832 177.024 176.117 0.124 0.000 1.010 225 I CA -0.198 61.079 61.300 -0.037 0.000 1.308 225 I CB 1.120 39.133 38.000 0.022 0.000 1.400 225 I HN 0.557 nan 8.210 nan 0.000 0.488 226 S N 4.331 120.104 115.700 0.121 0.000 2.795 226 S HA 1.019 5.489 4.470 0.000 0.000 0.308 226 S C -0.111 174.633 174.600 0.242 0.000 1.098 226 S CA -0.396 57.915 58.200 0.185 0.000 0.934 226 S CB 2.060 65.341 63.200 0.135 0.000 1.300 226 S HN 1.102 nan 8.310 nan 0.000 0.566 227 G N -1.061 107.882 108.800 0.239 0.000 2.326 227 G HA2 0.297 4.257 3.960 0.000 0.000 0.413 227 G HA3 0.297 4.257 3.960 0.000 0.000 0.413 227 G C -1.340 173.665 174.900 0.174 0.000 1.444 227 G CA -0.514 44.727 45.100 0.234 0.000 1.002 227 G HN 1.164 nan 8.290 nan 0.000 0.649 228 V N 1.260 121.223 119.914 0.082 0.000 2.572 228 V HA 0.444 4.564 4.120 0.000 0.000 0.291 228 V C 0.569 176.348 176.094 -0.525 0.000 1.039 228 V CA -0.075 62.156 62.300 -0.115 0.000 1.055 228 V CB 1.030 32.847 31.823 -0.009 0.000 0.969 228 V HN 0.743 nan 8.190 nan 0.000 0.482 229 F N 5.980 125.684 119.950 -0.409 0.000 2.384 229 F HA 0.630 5.157 4.527 0.000 0.000 0.338 229 F C -0.477 174.961 175.800 -0.604 0.000 1.103 229 F CA -1.049 56.678 58.000 -0.456 0.000 1.157 229 F CB 0.723 39.646 39.000 -0.128 0.000 1.167 229 F HN 0.301 nan 8.300 nan 0.000 0.529 230 F N 6.019 125.395 119.950 -0.957 0.000 2.495 230 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 230 F C -0.239 175.042 175.800 -0.865 0.000 1.103 230 F CA -0.828 56.744 58.000 -0.712 0.000 0.949 230 F CB 1.659 40.301 39.000 -0.595 0.000 1.142 230 F HN 0.269 nan 8.300 nan 0.000 0.457 231 M N 4.429 123.898 119.600 -0.218 0.000 2.591 231 M HA 0.440 4.920 4.480 0.000 0.000 0.306 231 M C -2.657 173.627 176.300 -0.026 0.000 1.190 231 M CA -2.011 53.222 55.300 -0.112 0.000 0.889 231 M CB 2.783 35.415 32.600 0.054 0.000 1.728 231 M HN 0.216 nan 8.290 nan 0.000 0.458 232 P HA 0.041 nan 4.420 nan 0.000 0.271 232 P C -0.400 176.905 177.300 0.008 0.000 1.220 232 P CA 0.171 63.267 63.100 -0.008 0.000 0.768 232 P CB 0.938 32.643 31.700 0.008 0.000 0.848 233 K N 3.143 123.540 120.400 -0.006 0.000 2.032 233 K HA -0.168 4.152 4.320 0.000 0.000 0.209 233 K C 0.731 177.324 176.600 -0.012 0.000 1.048 233 K CA 1.215 57.493 56.287 -0.016 0.000 0.927 233 K CB -0.033 32.453 32.500 -0.024 0.000 0.712 233 K HN 0.362 nan 8.250 nan 0.000 0.441 234 N N -0.208 118.491 118.700 -0.002 0.000 2.501 234 N HA 0.161 4.901 4.740 0.000 0.000 0.245 234 N C -0.168 175.351 175.510 0.014 0.000 0.974 234 N CA 0.029 53.081 53.050 0.003 0.000 0.941 234 N CB 1.650 40.139 38.487 0.003 0.000 1.122 234 N HN 0.201 nan 8.380 nan 0.000 0.507 235 A N 3.323 126.155 122.820 0.021 0.000 2.125 235 A HA -0.052 4.268 4.320 0.000 0.000 0.219 235 A C 1.223 178.825 177.584 0.029 0.000 1.156 235 A CA 1.075 53.131 52.037 0.033 0.000 0.671 235 A CB -0.033 18.993 19.000 0.044 0.000 0.794 235 A HN 0.668 nan 8.150 nan 0.000 0.459 236 E N -0.001 120.212 120.200 0.022 0.000 2.474 236 E HA 0.071 4.421 4.350 0.000 0.000 0.195 236 E C 0.206 176.817 176.600 0.018 0.000 1.039 236 E CA 0.162 56.574 56.400 0.020 0.000 0.881 236 E CB 0.011 29.721 29.700 0.017 0.000 0.970 236 E HN 0.367 nan 8.360 nan 0.000 0.486 237 S N 1.531 117.241 115.700 0.017 0.000 2.430 237 S HA 0.095 4.565 4.470 0.000 0.000 0.289 237 S C 0.680 175.291 174.600 0.019 0.000 1.143 237 S CA -0.645 57.564 58.200 0.015 0.000 1.067 237 S CB 0.781 63.989 63.200 0.013 0.000 0.964 237 S HN -0.135 nan 8.310 nan 0.000 0.485 238 D N 3.989 124.400 120.400 0.018 0.000 2.149 238 D HA -0.115 4.525 4.640 0.000 0.000 0.198 238 D C 1.112 177.426 176.300 0.023 0.000 0.990 238 D CA 1.329 55.342 54.000 0.022 0.000 0.839 238 D CB -0.022 40.790 40.800 0.020 0.000 0.948 238 D HN 0.646 nan 8.370 nan 0.000 0.460 239 D N 0.715 121.126 120.400 0.018 0.000 2.097 239 D HA -0.124 4.516 4.640 0.000 0.000 0.195 239 D C 1.563 177.880 176.300 0.028 0.000 0.989 239 D CA 0.910 54.923 54.000 0.021 0.000 0.827 239 D CB -0.291 40.514 40.800 0.009 0.000 0.966 239 D HN 0.153 nan 8.370 nan 0.000 0.456 240 D N 0.053 120.467 120.400 0.022 0.000 2.144 240 D HA -0.056 4.584 4.640 0.000 0.000 0.200 240 D C 2.249 178.548 176.300 -0.001 0.000 0.978 240 D CA 0.276 54.283 54.000 0.011 0.000 0.833 240 D CB -0.225 40.579 40.800 0.008 0.000 0.961 240 D HN 0.262 nan 8.370 nan 0.000 0.470 241 I N 0.592 121.170 120.570 0.013 0.000 2.226 241 I HA -0.256 3.914 4.170 0.000 0.000 0.245 241 I C 2.339 178.469 176.117 0.021 0.000 1.100 241 I CA 1.039 62.352 61.300 0.021 0.000 1.374 241 I CB -0.065 37.958 38.000 0.037 0.000 1.057 241 I HN -0.082 nan 8.210 nan 0.000 0.413 242 E N 0.863 121.078 120.200 0.025 0.000 2.077 242 E HA -0.179 4.171 4.350 0.000 0.000 0.193 242 E C 2.059 178.653 176.600 -0.011 0.000 0.989 242 E CA 1.991 58.408 56.400 0.030 0.000 0.800 242 E CB -0.301 29.429 29.700 0.049 0.000 0.746 242 E HN 0.314 nan 8.360 nan 0.000 0.452 243 T N 0.304 114.843 114.554 -0.025 0.000 2.720 243 T HA -0.160 4.190 4.350 0.000 0.000 0.268 243 T C 1.810 176.393 174.700 -0.195 0.000 1.037 243 T CA 1.679 63.725 62.100 -0.090 0.000 1.144 243 T CB -0.571 68.276 68.868 -0.034 0.000 0.864 243 T HN 0.365 nan 8.240 nan 0.000 0.444 244 A N 1.318 124.045 122.820 -0.154 0.000 1.902 244 A HA -0.121 4.199 4.320 0.000 0.000 0.217 244 A C 2.209 179.702 177.584 -0.151 0.000 1.181 244 A CA 2.004 53.920 52.037 -0.201 0.000 0.623 244 A CB -0.607 18.308 19.000 -0.142 0.000 0.818 244 A HN 0.475 nan 8.150 nan 0.000 0.443 245 E N 0.131 120.313 120.200 -0.030 0.000 2.077 245 E HA -0.205 4.145 4.350 0.000 0.000 0.193 245 E C 2.157 178.796 176.600 0.066 0.000 0.989 245 E CA 1.669 58.127 56.400 0.096 0.000 0.800 245 E CB -0.276 29.518 29.700 0.156 0.000 0.746 245 E HN 0.572 nan 8.360 nan 0.000 0.452 246 R N -0.306 120.175 120.500 -0.032 0.000 2.073 246 R HA -0.106 4.234 4.340 0.000 0.000 0.234 246 R C 2.219 178.501 176.300 -0.030 0.000 1.134 246 R CA 1.506 57.575 56.100 -0.052 0.000 0.952 246 R CB -0.461 29.677 30.300 -0.270 0.000 0.850 246 R HN 0.243 nan 8.270 nan 0.000 0.433 247 A N 0.849 123.490 122.820 -0.299 0.000 1.902 247 A HA -0.205 4.115 4.320 0.000 0.000 0.217 247 A C 1.783 179.328 177.584 -0.064 0.000 1.181 247 A CA 1.911 53.604 52.037 -0.574 0.000 0.623 247 A CB -0.768 17.271 19.000 -1.602 0.000 0.818 247 A HN 0.596 nan 8.150 nan 0.000 0.443 248 N N -0.727 117.962 118.700 -0.019 0.000 2.142 248 N HA -0.155 4.585 4.740 0.000 0.000 0.186 248 N C 1.978 177.538 175.510 0.084 0.000 1.023 248 N CA 1.227 54.238 53.050 -0.065 0.000 0.852 248 N CB -0.124 38.041 38.487 -0.537 0.000 0.998 248 N HN 0.424 nan 8.380 nan 0.000 0.424 249 Q N 0.193 120.128 119.800 0.225 0.000 2.084 249 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 249 Q C 1.760 177.911 176.000 0.251 0.000 0.978 249 Q CA 1.231 57.224 55.803 0.318 0.000 0.844 249 Q CB -0.374 28.514 28.738 0.250 0.000 0.898 249 Q HN 0.432 nan 8.270 nan 0.000 0.426 250 F N 1.008 121.024 119.950 0.109 0.000 2.216 250 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 250 F C 2.457 178.420 175.800 0.272 0.000 1.085 250 F CA 1.371 59.428 58.000 0.095 0.000 1.326 250 F CB 0.064 39.087 39.000 0.038 0.000 1.027 250 F HN 0.129 nan 8.300 nan 0.000 0.497 251 E N 0.388 120.899 120.200 0.518 0.000 2.033 251 E HA -0.132 4.218 4.350 0.000 0.000 0.189 251 E C 2.143 179.085 176.600 0.570 0.000 0.979 251 E CA 1.452 58.196 56.400 0.573 0.000 0.802 251 E CB 0.030 30.058 29.700 0.546 0.000 0.763 251 E HN 0.405 nan 8.360 nan 0.000 0.449 252 R N -2.015 118.768 120.500 0.471 0.000 2.412 252 R HA 0.301 4.641 4.340 0.000 0.000 0.212 252 R C 2.231 178.879 176.300 0.581 0.000 0.878 252 R CA 0.566 56.977 56.100 0.518 0.000 1.022 252 R CB -0.360 30.204 30.300 0.440 0.000 1.265 252 R HN 0.126 nan 8.270 nan 0.000 0.620 253 G N 1.326 110.473 108.800 0.579 0.000 2.432 253 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 253 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 253 G C 0.885 176.090 174.900 0.508 0.000 1.135 253 G CA 0.589 46.069 45.100 0.633 0.000 0.767 253 G HN 0.405 nan 8.290 nan 0.000 0.550 254 W N 1.453 122.814 121.300 0.101 0.000 2.290 254 W HA -0.162 4.498 4.660 -0.000 0.000 0.318 254 W C 1.806 178.210 176.519 -0.191 0.000 1.248 254 W CA 1.526 58.772 57.345 -0.165 0.000 1.263 254 W CB -0.765 28.412 29.460 -0.471 0.000 1.147 254 W HN 0.237 nan 8.180 nan 0.000 0.494 255 F N -0.996 119.130 119.950 0.292 0.000 2.505 255 F HA 0.272 4.799 4.527 -0.000 0.000 0.289 255 F C 2.601 178.452 175.800 0.084 0.000 1.101 255 F CA 1.173 59.191 58.000 0.029 0.000 1.446 255 F CB -1.241 37.648 39.000 -0.185 0.000 1.123 255 F HN -0.113 nan 8.300 nan 0.000 0.564 256 G N -1.283 107.747 108.800 0.383 0.000 2.403 256 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 256 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 256 G C 1.399 176.502 174.900 0.339 0.000 1.154 256 G CA 0.808 46.072 45.100 0.275 0.000 0.784 256 G HN 0.394 nan 8.290 nan 0.000 0.538 257 H N 1.548 120.860 119.070 0.403 0.000 2.321 257 H HA -0.023 4.533 4.556 0.000 0.000 0.300 257 H C 0.046 175.476 175.328 0.169 0.000 1.087 257 H CA 1.721 57.986 56.048 0.362 0.000 1.319 257 H CB -0.213 29.747 29.762 0.330 0.000 1.379 257 H HN 0.296 nan 8.280 nan 0.000 0.501 258 P HA -0.162 nan 4.420 nan 0.000 0.216 258 P C 1.639 178.853 177.300 -0.143 0.000 1.150 258 P CA 1.018 64.082 63.100 -0.060 0.000 0.837 258 P CB 0.081 31.660 31.700 -0.202 0.000 0.786 259 V N -2.590 117.257 119.914 -0.112 0.000 2.591 259 V HA -0.152 3.968 4.120 0.000 0.000 0.249 259 V C 1.650 177.504 176.094 -0.399 0.000 1.053 259 V CA 1.698 63.834 62.300 -0.273 0.000 1.068 259 V CB -0.658 30.967 31.823 -0.330 0.000 0.689 259 V HN 0.022 nan 8.190 nan 0.000 0.462 260 Y N -0.365 119.836 120.300 -0.164 0.000 2.539 260 Y HA 0.219 4.769 4.550 -0.000 0.000 0.284 260 Y C 2.343 178.187 175.900 -0.094 0.000 1.134 260 Y CA 0.776 58.804 58.100 -0.121 0.000 1.251 260 Y CB 0.359 38.759 38.460 -0.100 0.000 1.260 260 Y HN 0.063 nan 8.280 nan 0.000 0.528 261 K N -0.777 119.625 120.400 0.003 0.000 2.370 261 K HA 0.393 4.713 4.320 0.000 0.000 0.194 261 K C -0.033 176.507 176.600 -0.099 0.000 1.070 261 K CA 0.588 56.786 56.287 -0.149 0.000 0.998 261 K CB 1.203 33.367 32.500 -0.559 0.000 0.911 261 K HN 0.227 nan 8.250 nan 0.000 0.533 262 G N 2.807 111.580 108.800 -0.046 0.000 3.355 262 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 262 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 262 G C -0.834 174.158 174.900 0.153 0.000 1.097 262 G CA -0.413 44.685 45.100 -0.004 0.000 0.881 262 G HN 0.199 nan 8.290 nan 0.000 0.550 263 D N -0.623 119.778 120.400 0.001 0.000 10.640 263 D HA -0.174 4.466 4.640 0.000 0.000 0.360 263 D C 0.284 176.708 176.300 0.206 0.000 3.073 263 D CA 0.873 54.919 54.000 0.077 0.000 2.519 263 D CB -0.519 40.380 40.800 0.165 0.000 1.179 263 D HN 0.782 nan 8.370 nan 0.000 0.978 264 Y N 0.051 120.535 120.300 0.307 0.000 2.385 264 Y HA 0.300 4.850 4.550 -0.000 0.000 0.346 264 Y C -1.153 174.584 175.900 -0.271 0.000 1.270 264 Y CA -1.164 57.010 58.100 0.124 0.000 1.472 264 Y CB -0.295 38.212 38.460 0.078 0.000 1.354 264 Y HN 0.126 nan 8.280 nan 0.000 0.611 265 P HA -0.002 nan 4.420 nan 0.000 0.264 265 P C -2.070 175.087 177.300 -0.239 0.000 1.193 265 P CA -0.771 62.046 63.100 -0.471 0.000 0.763 265 P CB 0.388 32.010 31.700 -0.129 0.000 0.810 266 P HA -0.187 nan 4.420 nan 0.000 0.217 266 P C 1.461 178.768 177.300 0.012 0.000 1.151 266 P CA 1.162 64.240 63.100 -0.037 0.000 0.849 266 P CB -0.177 31.531 31.700 0.014 0.000 0.787 267 I N -2.138 118.446 120.570 0.023 0.000 2.394 267 I HA -0.212 3.958 4.170 0.000 0.000 0.251 267 I C 2.095 178.261 176.117 0.080 0.000 1.136 267 I CA 1.296 62.670 61.300 0.123 0.000 1.425 267 I CB -0.132 37.934 38.000 0.110 0.000 1.079 267 I HN -0.115 nan 8.210 nan 0.000 0.425 268 M N -0.016 119.442 119.600 -0.236 0.000 2.132 268 M HA -0.212 4.268 4.480 0.000 0.000 0.263 268 M C 2.181 178.331 176.300 -0.250 0.000 1.065 268 M CA 1.776 56.728 55.300 -0.579 0.000 1.122 268 M CB -0.295 31.779 32.600 -0.878 0.000 1.365 268 M HN 0.066 nan 8.290 nan 0.000 0.411 269 K N 0.278 120.590 120.400 -0.146 0.000 2.032 269 K HA -0.201 4.119 4.320 0.000 0.000 0.209 269 K C 2.026 178.630 176.600 0.006 0.000 1.048 269 K CA 1.385 57.627 56.287 -0.075 0.000 0.927 269 K CB -0.261 32.233 32.500 -0.011 0.000 0.712 269 K HN 0.239 nan 8.250 nan 0.000 0.441 270 K N 0.160 120.611 120.400 0.084 0.000 2.009 270 K HA -0.191 4.129 4.320 0.000 0.000 0.210 270 K C 1.854 178.522 176.600 0.114 0.000 1.049 270 K CA 1.702 58.053 56.287 0.107 0.000 0.929 270 K CB -0.123 32.486 32.500 0.182 0.000 0.714 270 K HN 0.160 nan 8.250 nan 0.000 0.440 271 W N 0.417 121.760 121.300 0.071 0.000 2.409 271 W HA -0.074 4.586 4.660 -0.000 0.000 0.299 271 W C 2.093 178.666 176.519 0.091 0.000 1.203 271 W CA 0.513 57.937 57.345 0.132 0.000 1.298 271 W CB -0.575 29.062 29.460 0.296 0.000 1.127 271 W HN -0.122 nan 8.180 nan 0.000 0.528 272 V N 0.349 120.419 119.914 0.260 0.000 2.358 272 V HA -0.272 3.848 4.120 0.000 0.000 0.246 272 V C 1.772 177.862 176.094 -0.007 0.000 1.047 272 V CA 2.130 64.471 62.300 0.068 0.000 1.035 272 V CB -0.902 30.787 31.823 -0.224 0.000 0.658 272 V HN 0.015 nan 8.190 nan 0.000 0.452 273 D N -0.297 120.087 120.400 -0.027 0.000 2.123 273 D HA -0.202 4.438 4.640 0.000 0.000 0.196 273 D C 2.181 178.460 176.300 -0.034 0.000 0.992 273 D CA 1.498 55.479 54.000 -0.032 0.000 0.833 273 D CB -0.229 40.555 40.800 -0.026 0.000 0.954 273 D HN 0.443 nan 8.370 nan 0.000 0.455 274 Q N 0.866 120.637 119.800 -0.049 0.000 2.046 274 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 274 Q C 1.758 177.717 176.000 -0.069 0.000 0.975 274 Q CA 1.444 57.193 55.803 -0.089 0.000 0.836 274 Q CB 0.028 28.657 28.738 -0.182 0.000 0.896 274 Q HN -0.008 nan 8.270 nan 0.000 0.428 275 K N -0.053 120.328 120.400 -0.032 0.000 2.063 275 K HA -0.064 4.256 4.320 0.000 0.000 0.208 275 K C 2.240 178.829 176.600 -0.019 0.000 1.048 275 K CA 1.447 57.729 56.287 -0.008 0.000 0.928 275 K CB -0.436 32.096 32.500 0.054 0.000 0.713 275 K HN 0.175 nan 8.250 nan 0.000 0.442 276 S N 1.338 117.027 115.700 -0.018 0.000 2.368 276 S HA -0.101 4.369 4.470 0.000 0.000 0.225 276 S C 1.882 176.447 174.600 -0.058 0.000 1.030 276 S CA 1.234 59.411 58.200 -0.038 0.000 0.999 276 S CB -0.065 63.113 63.200 -0.036 0.000 0.844 276 S HN 0.326 nan 8.310 nan 0.000 0.459 277 K N 1.085 121.454 120.400 -0.051 0.000 2.057 277 K HA -0.110 4.210 4.320 0.000 0.000 0.207 277 K C 2.144 178.710 176.600 -0.056 0.000 1.049 277 K CA 1.339 57.594 56.287 -0.054 0.000 0.931 277 K CB -0.165 32.306 32.500 -0.048 0.000 0.714 277 K HN 0.421 nan 8.250 nan 0.000 0.440 278 E N 0.792 120.959 120.200 -0.055 0.000 2.153 278 E HA -0.190 4.160 4.350 0.000 0.000 0.194 278 E C 1.524 178.094 176.600 -0.051 0.000 0.988 278 E CA 1.051 57.420 56.400 -0.052 0.000 0.811 278 E CB 0.059 29.729 29.700 -0.051 0.000 0.746 278 E HN 0.347 nan 8.360 nan 0.000 0.466 279 E N -0.568 119.599 120.200 -0.054 0.000 2.482 279 E HA -0.001 4.349 4.350 0.000 0.000 0.196 279 E C 0.915 177.469 176.600 -0.075 0.000 1.047 279 E CA 0.300 56.664 56.400 -0.060 0.000 0.869 279 E CB 0.281 29.944 29.700 -0.060 0.000 0.836 279 E HN 0.366 nan 8.360 nan 0.000 0.520 280 G N 1.436 110.189 108.800 -0.078 0.000 2.147 280 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 280 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 280 G C 0.106 174.930 174.900 -0.126 0.000 1.005 280 G CA -0.082 44.966 45.100 -0.086 0.000 0.713 280 G HN 0.148 nan 8.290 nan 0.000 0.515 281 L N 0.573 121.703 121.223 -0.156 0.000 2.417 281 L HA 0.305 4.645 4.340 0.000 0.000 0.268 281 L C 0.156 176.857 176.870 -0.282 0.000 1.158 281 L CA -1.488 53.194 54.840 -0.264 0.000 0.819 281 L CB 0.830 42.719 42.059 -0.283 0.000 1.112 281 L HN 0.008 nan 8.230 nan 0.000 0.458 282 P HA -0.049 nan 4.420 nan 0.000 0.229 282 P C -0.858 176.427 177.300 -0.025 0.000 1.160 282 P CA 0.750 63.691 63.100 -0.265 0.000 0.777 282 P CB 0.121 31.602 31.700 -0.365 0.000 0.814 283 W N -2.233 119.055 121.300 -0.020 0.000 3.074 283 W HA 0.598 5.258 4.660 -0.000 0.000 0.332 283 W C -0.794 175.703 176.519 -0.036 0.000 1.253 283 W CA -1.285 56.043 57.345 -0.029 0.000 1.180 283 W CB 0.032 29.474 29.460 -0.030 0.000 1.445 283 W HN -0.369 nan 8.180 nan 0.000 0.573 284 S N 1.082 116.907 115.700 0.208 0.000 2.560 284 S HA 0.080 4.550 4.470 0.000 0.000 0.284 284 S C 1.062 175.736 174.600 0.123 0.000 1.327 284 S CA 0.053 58.301 58.200 0.079 0.000 1.055 284 S CB 0.723 63.931 63.200 0.012 0.000 0.868 284 S HN 0.607 nan 8.310 nan 0.000 0.506 285 K N 1.919 122.343 120.400 0.040 0.000 2.280 285 K HA -0.041 4.279 4.320 0.000 0.000 0.202 285 K C 0.329 176.922 176.600 -0.012 0.000 1.047 285 K CA 0.531 56.881 56.287 0.104 0.000 0.942 285 K CB -0.175 32.445 32.500 0.199 0.000 0.739 285 K HN 0.434 nan 8.250 nan 0.000 0.457 286 L N 2.346 123.406 121.223 -0.272 0.000 2.261 286 L HA 0.233 4.573 4.340 0.000 0.000 0.289 286 L C -2.582 174.123 176.870 -0.276 0.000 1.059 286 L CA -2.427 52.122 54.840 -0.485 0.000 0.816 286 L CB 0.623 42.259 42.059 -0.705 0.000 1.191 286 L HN -0.177 nan 8.230 nan 0.000 0.431 287 P HA 0.100 nan 4.420 nan 0.000 0.269 287 P C -1.281 175.808 177.300 -0.352 0.000 1.215 287 P CA -0.030 62.801 63.100 -0.448 0.000 0.780 287 P CB 0.384 31.485 31.700 -0.999 0.000 0.898 288 K N 1.951 122.205 120.400 -0.243 0.000 2.213 288 K HA 0.359 4.679 4.320 0.000 0.000 0.270 288 K C -0.399 176.203 176.600 0.004 0.000 1.002 288 K CA -0.518 55.729 56.287 -0.067 0.000 0.868 288 K CB 0.495 32.989 32.500 -0.011 0.000 1.093 288 K HN 0.290 nan 8.250 nan 0.000 0.454 289 F N 1.567 121.638 119.950 0.202 0.000 2.471 289 F HA -0.002 4.525 4.527 0.000 0.000 0.353 289 F C 1.687 177.529 175.800 0.070 0.000 1.113 289 F CA -0.171 57.911 58.000 0.138 0.000 1.262 289 F CB 0.423 39.429 39.000 0.011 0.000 1.146 289 F HN 0.496 nan 8.300 nan 0.000 0.578 290 T N -0.567 114.147 114.554 0.268 0.000 2.788 290 T HA 0.161 4.511 4.350 0.000 0.000 0.287 290 T C 1.311 176.079 174.700 0.113 0.000 1.007 290 T CA -0.757 61.431 62.100 0.146 0.000 1.005 290 T CB 0.946 69.877 68.868 0.105 0.000 1.012 290 T HN 0.744 nan 8.240 nan 0.000 0.530 291 K N 0.311 120.752 120.400 0.068 0.000 2.044 291 K HA -0.217 4.103 4.320 0.000 0.000 0.210 291 K C 1.487 178.095 176.600 0.013 0.000 1.049 291 K CA 2.138 58.447 56.287 0.037 0.000 0.927 291 K CB -0.379 32.137 32.500 0.028 0.000 0.713 291 K HN 0.627 nan 8.250 nan 0.000 0.443 292 D N 0.561 120.973 120.400 0.020 0.000 2.144 292 D HA -0.132 4.508 4.640 0.000 0.000 0.199 292 D C 1.703 177.994 176.300 -0.016 0.000 0.984 292 D CA 1.184 55.186 54.000 0.003 0.000 0.834 292 D CB -0.051 40.758 40.800 0.015 0.000 0.955 292 D HN 0.412 nan 8.370 nan 0.000 0.465 293 E N 0.002 120.205 120.200 0.006 0.000 2.106 293 E HA -0.062 4.288 4.350 0.000 0.000 0.192 293 E C 2.268 178.727 176.600 -0.234 0.000 0.984 293 E CA 0.276 56.650 56.400 -0.043 0.000 0.806 293 E CB 0.055 29.833 29.700 0.131 0.000 0.750 293 E HN 0.296 nan 8.360 nan 0.000 0.458 294 I N 1.318 121.769 120.570 -0.199 0.000 2.179 294 I HA -0.302 3.868 4.170 0.000 0.000 0.242 294 I C 2.580 178.572 176.117 -0.208 0.000 1.088 294 I CA 1.190 62.323 61.300 -0.278 0.000 1.357 294 I CB -0.189 37.736 38.000 -0.123 0.000 1.051 294 I HN 0.022 nan 8.210 nan 0.000 0.409 295 K N 1.124 121.449 120.400 -0.124 0.000 2.057 295 K HA -0.226 4.094 4.320 0.000 0.000 0.207 295 K C 2.253 178.786 176.600 -0.113 0.000 1.049 295 K CA 1.340 57.569 56.287 -0.098 0.000 0.931 295 K CB -0.150 32.316 32.500 -0.056 0.000 0.714 295 K HN 0.126 nan 8.250 nan 0.000 0.440 296 L N 1.316 122.472 121.223 -0.112 0.000 2.013 296 L HA -0.199 4.141 4.340 0.000 0.000 0.212 296 L C 1.986 178.766 176.870 -0.149 0.000 1.073 296 L CA 1.685 56.466 54.840 -0.099 0.000 0.753 296 L CB -0.203 41.809 42.059 -0.079 0.000 0.890 296 L HN 0.242 nan 8.230 nan 0.000 0.432 297 L N -1.010 120.075 121.223 -0.230 0.000 2.249 297 L HA -0.012 4.328 4.340 0.000 0.000 0.207 297 L C 1.187 177.891 176.870 -0.276 0.000 1.090 297 L CA 0.159 54.840 54.840 -0.265 0.000 0.802 297 L CB -0.130 41.692 42.059 -0.396 0.000 0.947 297 L HN 0.104 nan 8.230 nan 0.000 0.453 298 K N 0.527 120.779 120.400 -0.247 0.000 2.402 298 K HA 0.209 4.529 4.320 0.000 0.000 0.285 298 K C 0.642 177.094 176.600 -0.247 0.000 1.054 298 K CA 0.825 56.979 56.287 -0.222 0.000 1.001 298 K CB 0.197 32.605 32.500 -0.153 0.000 0.946 298 K HN 0.236 nan 8.250 nan 0.000 0.473 299 G N 2.755 111.355 108.800 -0.333 0.000 2.144 299 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 299 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 299 G C 0.267 174.795 174.900 -0.620 0.000 0.988 299 G CA 0.279 45.157 45.100 -0.369 0.000 0.659 299 G HN 0.713 nan 8.290 nan 0.000 0.522 300 T N -2.251 111.839 114.554 -0.773 0.000 3.327 300 T HA 0.713 5.063 4.350 0.000 0.000 0.241 300 T C 0.380 174.560 174.700 -0.868 0.000 0.907 300 T CA 0.831 62.114 62.100 -1.361 0.000 0.931 300 T CB 0.850 69.213 68.868 -0.841 0.000 1.112 300 T HN 1.774 nan 8.240 nan 0.000 0.589 301 A N 0.490 122.902 122.820 -0.681 0.000 2.442 301 A HA 0.567 4.887 4.320 0.000 0.000 0.284 301 A C 0.245 177.698 177.584 -0.219 0.000 1.058 301 A CA -0.760 51.025 52.037 -0.421 0.000 0.738 301 A CB 1.121 19.763 19.000 -0.597 0.000 1.242 301 A HN 0.221 nan 8.150 nan 0.000 0.421 302 D N 1.098 121.483 120.400 -0.025 0.000 2.347 302 D HA 0.187 4.827 4.640 0.000 0.000 0.213 302 D C 0.042 176.516 176.300 0.290 0.000 0.985 302 D CA 1.552 55.639 54.000 0.146 0.000 0.879 302 D CB -0.007 40.925 40.800 0.219 0.000 0.919 302 D HN 0.601 nan 8.370 nan 0.000 0.526 303 F N -2.235 117.782 119.950 0.112 0.000 2.713 303 F HA 0.416 4.943 4.527 0.000 0.000 0.311 303 F C -1.311 174.628 175.800 0.231 0.000 1.141 303 F CA -1.790 56.322 58.000 0.185 0.000 0.939 303 F CB 0.924 40.039 39.000 0.192 0.000 1.325 303 F HN -0.307 nan 8.300 nan 0.000 0.453 304 Y N 1.957 122.419 120.300 0.271 0.000 2.336 304 Y HA 0.682 5.232 4.550 0.000 0.000 0.335 304 Y C -0.309 175.707 175.900 0.194 0.000 1.046 304 Y CA -0.536 57.659 58.100 0.158 0.000 1.198 304 Y CB 1.110 39.636 38.460 0.111 0.000 1.182 304 Y HN 0.940 nan 8.280 nan 0.000 0.502 305 A N 7.345 130.080 122.820 -0.143 0.000 2.258 305 A HA 0.551 4.871 4.320 0.000 0.000 0.316 305 A C -1.848 175.802 177.584 0.109 0.000 1.279 305 A CA -0.656 51.437 52.037 0.094 0.000 0.876 305 A CB 0.482 19.480 19.000 -0.003 0.000 1.170 305 A HN 0.712 nan 8.150 nan 0.000 0.520 306 L N 2.994 124.395 121.223 0.296 0.000 2.305 306 L HA 0.590 4.930 4.340 0.000 0.000 0.284 306 L C -1.013 175.971 176.870 0.191 0.000 1.013 306 L CA -0.381 54.650 54.840 0.319 0.000 0.819 306 L CB 1.350 43.618 42.059 0.349 0.000 1.227 306 L HN 0.594 nan 8.230 nan 0.000 0.417 307 N N 2.886 121.683 118.700 0.163 0.000 2.421 307 N HA 0.480 5.220 4.740 0.000 0.000 0.285 307 N C -1.429 174.182 175.510 0.168 0.000 1.027 307 N CA -0.278 52.837 53.050 0.109 0.000 0.918 307 N CB 0.982 39.533 38.487 0.108 0.000 1.152 307 N HN 0.697 nan 8.380 nan 0.000 0.485 308 H N 0.661 119.662 119.070 -0.115 0.000 3.029 308 H HA 0.350 4.906 4.556 0.000 0.000 0.358 308 H C -0.957 174.201 175.328 -0.283 0.000 1.129 308 H CA -0.416 55.610 56.048 -0.037 0.000 1.230 308 H CB 0.652 30.455 29.762 0.067 0.000 1.827 308 H HN 0.573 nan 8.280 nan 0.000 0.530 309 Y N 1.603 121.559 120.300 -0.574 0.000 2.912 309 Y HA 0.399 4.949 4.550 0.000 0.000 0.250 309 Y C 0.785 176.550 175.900 -0.225 0.000 1.073 309 Y CA 0.510 58.460 58.100 -0.249 0.000 1.275 309 Y CB 0.873 39.280 38.460 -0.088 0.000 1.470 309 Y HN 0.520 nan 8.280 nan 0.000 0.447 310 S N -1.310 114.295 115.700 -0.160 0.000 2.688 310 S HA 0.784 5.254 4.470 0.000 0.000 0.275 310 S C -1.255 173.401 174.600 0.093 0.000 1.175 310 S CA -0.490 57.750 58.200 0.066 0.000 0.818 310 S CB 1.462 64.740 63.200 0.130 0.000 1.157 310 S HN 0.016 nan 8.310 nan 0.000 0.482 311 S N 0.505 116.242 115.700 0.063 0.000 2.627 311 S HA 0.795 5.265 4.470 0.000 0.000 0.283 311 S C -1.508 173.149 174.600 0.095 0.000 1.127 311 S CA -0.926 57.307 58.200 0.055 0.000 0.863 311 S CB 1.558 64.808 63.200 0.084 0.000 1.121 311 S HN 0.589 nan 8.310 nan 0.000 0.479 312 R N 0.713 121.325 120.500 0.187 0.000 2.808 312 R HA 0.537 4.877 4.340 0.000 0.000 0.272 312 R C -1.270 175.253 176.300 0.370 0.000 0.995 312 R CA -0.738 55.601 56.100 0.398 0.000 0.917 312 R CB 0.980 31.459 30.300 0.299 0.000 1.217 312 R HN 0.567 nan 8.270 nan 0.000 0.471 313 L N 1.549 122.958 121.223 0.310 0.000 2.395 313 L HA 0.564 4.904 4.340 0.000 0.000 0.269 313 L C 0.431 177.323 176.870 0.038 0.000 1.133 313 L CA -0.845 54.074 54.840 0.132 0.000 0.812 313 L CB 1.098 43.167 42.059 0.017 0.000 1.125 313 L HN 0.381 nan 8.230 nan 0.000 0.452 314 V N -0.924 118.974 119.914 -0.027 0.000 3.007 314 V HA 0.858 4.978 4.120 0.000 0.000 0.311 314 V C -0.619 175.437 176.094 -0.064 0.000 1.120 314 V CA -0.352 61.891 62.300 -0.097 0.000 0.980 314 V CB 1.978 33.630 31.823 -0.286 0.000 1.033 314 V HN 0.806 nan 8.190 nan 0.000 0.429 315 T N 1.956 116.484 114.554 -0.042 0.000 2.843 315 T HA 0.573 4.923 4.350 0.000 0.000 0.302 315 T C -1.179 173.547 174.700 0.043 0.000 1.232 315 T CA -0.449 61.659 62.100 0.012 0.000 1.009 315 T CB 1.488 70.370 68.868 0.023 0.000 1.254 315 T HN 1.039 nan 8.240 nan 0.000 0.504 316 F N 2.097 122.027 119.950 -0.033 0.000 2.607 316 F HA 0.496 5.023 4.527 -0.000 0.000 0.374 316 F C 0.776 176.561 175.800 -0.026 0.000 1.104 316 F CA 1.919 59.907 58.000 -0.019 0.000 1.296 316 F CB -0.094 38.912 39.000 0.011 0.000 1.085 316 F HN 0.881 nan 8.300 nan 0.000 0.584 317 G N 2.719 111.047 108.800 -0.787 0.000 2.367 317 G HA2 0.337 4.297 3.960 0.000 0.000 0.272 317 G HA3 0.337 4.297 3.960 0.000 0.000 0.272 317 G C -1.726 172.862 174.900 -0.520 0.000 1.271 317 G CA -0.327 44.447 45.100 -0.543 0.000 0.893 317 G HN 0.825 nan 8.290 nan 0.000 0.485 318 S N -0.139 115.369 115.700 -0.321 0.000 2.532 318 S HA 0.579 5.049 4.470 0.000 0.000 0.299 318 S C -1.649 172.821 174.600 -0.218 0.000 1.105 318 S CA -0.517 57.515 58.200 -0.280 0.000 1.018 318 S CB 1.710 64.791 63.200 -0.198 0.000 1.021 318 S HN 0.616 nan 8.310 nan 0.000 0.483 319 D N 4.133 124.391 120.400 -0.236 0.000 2.193 319 D HA 0.377 5.017 4.640 0.000 0.000 0.244 319 D C -1.322 174.936 176.300 -0.070 0.000 1.064 319 D CA -1.880 52.036 54.000 -0.139 0.000 0.845 319 D CB 2.005 42.721 40.800 -0.140 0.000 1.148 319 D HN 0.403 nan 8.370 nan 0.000 0.464 320 P HA -0.066 nan 4.420 nan 0.000 0.226 320 P C 0.313 177.612 177.300 -0.000 0.000 1.153 320 P CA 0.158 63.247 63.100 -0.019 0.000 0.777 320 P CB 0.350 32.047 31.700 -0.006 0.000 0.794 321 N N 1.703 120.438 118.700 0.057 0.000 2.411 321 N HA 0.062 4.802 4.740 0.000 0.000 0.259 321 N C -1.455 174.026 175.510 -0.049 0.000 1.103 321 N CA -2.078 50.994 53.050 0.036 0.000 0.954 321 N CB 0.988 39.561 38.487 0.144 0.000 1.085 321 N HN -0.029 nan 8.380 nan 0.000 0.485 322 P HA -0.058 nan 4.420 nan 0.000 0.234 322 P C 0.441 177.610 177.300 -0.220 0.000 1.167 322 P CA 0.659 63.669 63.100 -0.149 0.000 0.763 322 P CB 0.419 32.042 31.700 -0.129 0.000 0.835 323 N N -0.487 118.020 118.700 -0.322 0.000 2.453 323 N HA -0.055 4.685 4.740 0.000 0.000 0.183 323 N C -0.057 175.161 175.510 -0.486 0.000 1.041 323 N CA 0.773 53.553 53.050 -0.451 0.000 0.900 323 N CB -0.169 37.937 38.487 -0.636 0.000 0.961 323 N HN 0.207 nan 8.380 nan 0.000 0.443 324 F N 1.238 121.170 119.950 -0.030 0.000 2.404 324 F HA 0.238 4.765 4.527 0.000 0.000 0.354 324 F C 0.708 176.330 175.800 -0.296 0.000 1.122 324 F CA -1.573 56.374 58.000 -0.088 0.000 1.080 324 F CB 0.401 39.283 39.000 -0.197 0.000 1.131 324 F HN -0.220 nan 8.300 nan 0.000 0.471 325 N N 6.069 124.743 118.700 -0.044 0.000 2.434 325 N HA 0.039 4.779 4.740 0.000 0.000 0.268 325 N C -1.517 173.785 175.510 -0.347 0.000 1.256 325 N CA -1.429 51.520 53.050 -0.169 0.000 0.914 325 N CB 0.995 39.476 38.487 -0.010 0.000 1.088 325 N HN 0.243 nan 8.380 nan 0.000 0.478 326 P HA -0.048 nan 4.420 nan 0.000 0.223 326 P C 0.252 177.408 177.300 -0.239 0.000 1.151 326 P CA 0.736 63.662 63.100 -0.290 0.000 0.787 326 P CB 0.480 32.059 31.700 -0.201 0.000 0.788 327 D N 0.279 120.569 120.400 -0.183 0.000 2.309 327 D HA -0.049 4.591 4.640 0.000 0.000 0.212 327 D C 1.759 177.892 176.300 -0.278 0.000 0.968 327 D CA 1.025 54.977 54.000 -0.078 0.000 0.882 327 D CB -0.272 40.617 40.800 0.148 0.000 0.918 327 D HN 0.196 nan 8.370 nan 0.000 0.503 328 A N -0.299 122.098 122.820 -0.707 0.000 2.308 328 A HA 0.171 4.491 4.320 0.000 0.000 0.217 328 A C 0.832 178.096 177.584 -0.533 0.000 1.216 328 A CA 0.079 51.539 52.037 -0.962 0.000 0.864 328 A CB 0.207 18.504 19.000 -1.172 0.000 0.902 328 A HN -0.043 nan 8.150 nan 0.000 0.499 329 S N -0.797 114.660 115.700 -0.404 0.000 3.524 329 S HA -0.188 4.282 4.470 0.000 0.000 0.377 329 S C -0.420 173.878 174.600 -0.503 0.000 0.949 329 S CA 1.240 59.171 58.200 -0.449 0.000 1.264 329 S CB -2.283 60.765 63.200 -0.254 0.000 0.918 329 S HN 1.228 nan 8.310 nan 0.000 0.517 330 Y N -2.423 117.579 120.300 -0.497 0.000 2.512 330 Y HA 0.844 5.394 4.550 0.000 0.000 0.348 330 Y C -0.394 175.270 175.900 -0.394 0.000 0.990 330 Y CA -1.535 56.291 58.100 -0.455 0.000 1.033 330 Y CB 1.428 39.583 38.460 -0.509 0.000 1.259 330 Y HN 0.100 nan 8.280 nan 0.000 0.461 331 V N 3.571 123.361 119.914 -0.206 0.000 2.459 331 V HA 0.642 4.762 4.120 0.000 0.000 0.295 331 V C -0.199 175.815 176.094 -0.133 0.000 1.029 331 V CA -0.053 62.125 62.300 -0.204 0.000 0.874 331 V CB 1.656 33.385 31.823 -0.158 0.000 0.985 331 V HN 1.155 nan 8.190 nan 0.000 0.438 332 T N 3.541 117.977 114.554 -0.197 0.000 2.918 332 T HA 0.811 5.161 4.350 0.000 0.000 0.283 332 T C -0.043 174.617 174.700 -0.067 0.000 1.001 332 T CA 0.029 62.023 62.100 -0.176 0.000 1.041 332 T CB 1.500 70.119 68.868 -0.416 0.000 1.028 332 T HN 1.293 nan 8.240 nan 0.000 0.511 333 S N -0.265 115.427 115.700 -0.012 0.000 2.625 333 S HA 0.714 5.184 4.470 0.000 0.000 0.271 333 S C -0.697 173.922 174.600 0.032 0.000 1.161 333 S CA -0.640 57.560 58.200 -0.000 0.000 0.820 333 S CB 1.170 64.344 63.200 -0.043 0.000 1.137 333 S HN 1.629 nan 8.310 nan 0.000 0.470 334 V N -0.947 118.957 119.914 -0.018 0.000 2.495 334 V HA 0.612 4.732 4.120 0.000 0.000 0.298 334 V C -0.457 175.370 176.094 -0.445 0.000 1.031 334 V CA -0.721 61.528 62.300 -0.085 0.000 0.871 334 V CB 1.461 33.389 31.823 0.176 0.000 0.988 334 V HN 0.973 nan 8.190 nan 0.000 0.432 335 D N 3.405 123.079 120.400 -1.211 0.000 2.417 335 D HA 0.046 4.686 4.640 0.000 0.000 0.250 335 D C 1.162 177.111 176.300 -0.586 0.000 1.166 335 D CA 0.213 53.575 54.000 -1.064 0.000 0.881 335 D CB 1.462 41.228 40.800 -1.724 0.000 1.164 335 D HN 0.724 nan 8.370 nan 0.000 0.467 336 E N 2.893 122.918 120.200 -0.291 0.000 2.160 336 E HA -0.199 4.151 4.350 0.000 0.000 0.195 336 E C 1.656 178.226 176.600 -0.050 0.000 0.991 336 E CA 0.914 57.246 56.400 -0.113 0.000 0.810 336 E CB -0.133 29.525 29.700 -0.070 0.000 0.742 336 E HN 0.621 nan 8.360 nan 0.000 0.466 337 A N 0.466 123.228 122.820 -0.097 0.000 2.070 337 A HA -0.155 4.165 4.320 0.000 0.000 0.220 337 A C 1.573 179.296 177.584 0.231 0.000 1.159 337 A CA 0.853 52.916 52.037 0.043 0.000 0.656 337 A CB -0.765 18.260 19.000 0.042 0.000 0.800 337 A HN 0.256 nan 8.150 nan 0.000 0.453 338 W N -0.249 121.102 121.300 0.085 0.000 2.678 338 W HA 0.293 4.953 4.660 -0.000 0.000 0.256 338 W C 0.298 176.888 176.519 0.119 0.000 1.280 338 W CA -0.355 57.057 57.345 0.110 0.000 1.345 338 W CB -0.989 28.547 29.460 0.126 0.000 1.118 338 W HN 0.096 nan 8.180 nan 0.000 0.629 339 L N 1.208 122.604 121.223 0.288 0.000 2.325 339 L HA 0.334 4.674 4.340 0.000 0.000 0.279 339 L C 0.648 177.615 176.870 0.163 0.000 1.054 339 L CA -0.530 54.436 54.840 0.210 0.000 0.804 339 L CB 1.006 43.157 42.059 0.154 0.000 1.200 339 L HN -0.394 nan 8.230 nan 0.000 0.436 340 K N 2.748 123.239 120.400 0.153 0.000 2.139 340 K HA 0.380 4.700 4.320 0.000 0.000 0.243 340 K C -2.164 174.496 176.600 0.100 0.000 0.983 340 K CA -1.668 54.692 56.287 0.122 0.000 0.890 340 K CB 1.218 33.794 32.500 0.126 0.000 1.090 340 K HN 0.323 nan 8.250 nan 0.000 0.445 341 P HA 0.011 nan 4.420 nan 0.000 0.241 341 P C -1.514 175.828 177.300 0.071 0.000 1.760 341 P CA 0.196 63.337 63.100 0.069 0.000 1.081 341 P CB -0.493 31.241 31.700 0.057 0.000 1.975 342 N N -0.965 117.783 118.700 0.079 0.000 3.405 342 N HA 0.104 4.844 4.740 0.000 0.000 0.292 342 N C -0.990 174.572 175.510 0.087 0.000 1.456 342 N CA -0.838 52.260 53.050 0.080 0.000 0.861 342 N CB 0.329 38.867 38.487 0.086 0.000 1.643 342 N HN -0.101 nan 8.380 nan 0.000 0.474 343 E N -0.114 120.137 120.200 0.086 0.000 2.392 343 E HA 0.193 4.543 4.350 0.000 0.000 0.264 343 E C -0.360 176.305 176.600 0.109 0.000 1.024 343 E CA 0.275 56.730 56.400 0.090 0.000 0.903 343 E CB 0.383 30.133 29.700 0.082 0.000 0.963 343 E HN 0.422 nan 8.360 nan 0.000 0.432 344 T N 5.212 119.833 114.554 0.112 0.000 2.851 344 T HA 0.177 4.527 4.350 0.000 0.000 0.298 344 T C -1.779 172.993 174.700 0.120 0.000 0.977 344 T CA -1.207 60.971 62.100 0.130 0.000 1.126 344 T CB 0.489 69.434 68.868 0.128 0.000 0.916 344 T HN 0.358 nan 8.240 nan 0.000 0.529 345 P HA 0.114 nan 4.420 nan 0.000 0.274 345 P C 0.387 177.703 177.300 0.027 0.000 1.246 345 P CA -0.616 62.525 63.100 0.069 0.000 0.795 345 P CB 0.796 32.572 31.700 0.125 0.000 1.006 346 Y N 0.790 120.953 120.300 -0.228 0.000 2.165 346 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 346 Y C 0.943 176.727 175.900 -0.192 0.000 1.155 346 Y CA 1.512 59.459 58.100 -0.255 0.000 1.164 346 Y CB 0.157 38.374 38.460 -0.405 0.000 0.978 346 Y HN 0.078 nan 8.280 nan 0.000 0.513 347 I N 2.060 122.525 120.570 -0.175 0.000 2.355 347 I HA 0.179 4.349 4.170 0.000 0.000 0.288 347 I C -0.468 175.729 176.117 0.134 0.000 0.999 347 I CA -1.005 60.260 61.300 -0.059 0.000 1.163 347 I CB 0.744 38.727 38.000 -0.027 0.000 1.316 347 I HN 0.021 nan 8.210 nan 0.000 0.454 348 I N 8.374 129.053 120.570 0.182 0.000 2.452 348 I HA 0.132 4.302 4.170 0.000 0.000 0.287 348 I C -1.982 174.333 176.117 0.330 0.000 1.079 348 I CA -1.476 59.982 61.300 0.263 0.000 1.387 348 I CB 0.580 38.728 38.000 0.246 0.000 1.404 348 I HN 0.217 nan 8.210 nan 0.000 0.522 349 P HA 0.071 nan 4.420 nan 0.000 0.270 349 P C -0.612 176.736 177.300 0.081 0.000 1.242 349 P CA 0.072 63.449 63.100 0.461 0.000 0.768 349 P CB 0.500 32.470 31.700 0.451 0.000 0.820 350 V N 6.874 126.788 119.914 -0.001 0.000 2.462 350 V HA 0.148 4.268 4.120 0.000 0.000 0.257 350 V C -1.405 174.410 176.094 -0.464 0.000 0.944 350 V CA -1.144 60.891 62.300 -0.442 0.000 0.903 350 V CB 1.254 32.594 31.823 -0.806 0.000 1.128 350 V HN 0.448 nan 8.190 nan 0.000 0.486 351 P HA -0.190 nan 4.420 nan 0.000 0.216 351 P C 1.362 178.343 177.300 -0.533 0.000 1.150 351 P CA 1.230 63.718 63.100 -1.020 0.000 0.837 351 P CB 0.733 32.076 31.700 -0.595 0.000 0.786 352 E N -0.039 119.993 120.200 -0.280 0.000 2.204 352 E HA -0.115 4.235 4.350 0.000 0.000 0.195 352 E C 2.211 178.745 176.600 -0.110 0.000 0.990 352 E CA 1.056 57.375 56.400 -0.134 0.000 0.821 352 E CB -0.753 28.937 29.700 -0.016 0.000 0.750 352 E HN 0.193 nan 8.360 nan 0.000 0.477 353 G N 1.297 110.026 108.800 -0.118 0.000 2.422 353 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 353 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 353 G C 1.469 176.210 174.900 -0.266 0.000 1.146 353 G CA 0.759 45.860 45.100 0.003 0.000 0.769 353 G HN 0.286 nan 8.290 nan 0.000 0.547 354 L N 0.621 121.660 121.223 -0.307 0.000 2.056 354 L HA 0.118 4.458 4.340 0.000 0.000 0.207 354 L C 2.698 179.365 176.870 -0.339 0.000 1.078 354 L CA 2.109 56.691 54.840 -0.430 0.000 0.749 354 L CB -0.665 41.283 42.059 -0.185 0.000 0.901 354 L HN 0.247 nan 8.230 nan 0.000 0.433 355 R N -0.288 120.071 120.500 -0.235 0.000 2.083 355 R HA -0.204 4.136 4.340 0.000 0.000 0.237 355 R C 2.307 178.503 176.300 -0.173 0.000 1.137 355 R CA 2.009 58.014 56.100 -0.159 0.000 0.951 355 R CB -0.164 30.076 30.300 -0.100 0.000 0.851 355 R HN 0.367 nan 8.270 nan 0.000 0.434 356 K N 0.180 120.473 120.400 -0.179 0.000 2.097 356 K HA -0.147 4.173 4.320 0.000 0.000 0.205 356 K C 2.044 178.412 176.600 -0.386 0.000 1.050 356 K CA 1.104 57.320 56.287 -0.118 0.000 0.938 356 K CB -0.203 32.373 32.500 0.127 0.000 0.718 356 K HN 0.128 nan 8.250 nan 0.000 0.442 357 L N 1.423 122.070 121.223 -0.960 0.000 2.056 357 L HA -0.126 4.214 4.340 0.000 0.000 0.207 357 L C 1.789 178.440 176.870 -0.366 0.000 1.078 357 L CA 1.517 55.693 54.840 -1.106 0.000 0.749 357 L CB -0.354 40.939 42.059 -1.276 0.000 0.901 357 L HN 0.107 nan 8.230 nan 0.000 0.433 358 L N -0.896 120.154 121.223 -0.288 0.000 2.046 358 L HA -0.245 4.095 4.340 0.000 0.000 0.208 358 L C 2.528 179.342 176.870 -0.093 0.000 1.077 358 L CA 1.559 56.310 54.840 -0.148 0.000 0.747 358 L CB -0.515 41.478 42.059 -0.110 0.000 0.896 358 L HN 0.284 nan 8.230 nan 0.000 0.432 359 I N -1.596 118.929 120.570 -0.074 0.000 2.226 359 I HA -0.318 3.852 4.170 0.000 0.000 0.245 359 I C 2.394 178.513 176.117 0.004 0.000 1.100 359 I CA 1.573 62.855 61.300 -0.031 0.000 1.374 359 I CB -0.359 37.640 38.000 -0.002 0.000 1.057 359 I HN 0.372 nan 8.210 nan 0.000 0.413 360 W N 1.573 122.801 121.300 -0.120 0.000 2.335 360 W HA -0.220 4.440 4.660 -0.000 0.000 0.311 360 W C 2.268 178.701 176.519 -0.145 0.000 1.213 360 W CA 1.630 58.934 57.345 -0.068 0.000 1.274 360 W CB -0.240 29.252 29.460 0.054 0.000 1.148 360 W HN -0.017 nan 8.180 nan 0.000 0.498 361 L N 0.569 121.844 121.223 0.087 0.000 2.056 361 L HA -0.228 4.112 4.340 0.000 0.000 0.207 361 L C 2.627 179.353 176.870 -0.240 0.000 1.078 361 L CA 1.881 56.660 54.840 -0.102 0.000 0.749 361 L CB -1.109 40.851 42.059 -0.164 0.000 0.901 361 L HN -0.032 nan 8.230 nan 0.000 0.433 362 K N 0.395 120.690 120.400 -0.176 0.000 2.020 362 K HA -0.230 4.090 4.320 0.000 0.000 0.212 362 K C 1.894 178.369 176.600 -0.209 0.000 1.050 362 K CA 2.008 58.204 56.287 -0.153 0.000 0.929 362 K CB -0.043 32.395 32.500 -0.103 0.000 0.714 362 K HN 0.278 nan 8.250 nan 0.000 0.443 363 N N 0.689 119.229 118.700 -0.267 0.000 2.216 363 N HA -0.142 4.598 4.740 0.000 0.000 0.183 363 N C 1.685 176.927 175.510 -0.445 0.000 1.017 363 N CA 1.186 54.058 53.050 -0.297 0.000 0.861 363 N CB -0.154 38.175 38.487 -0.262 0.000 0.986 363 N HN 0.348 nan 8.380 nan 0.000 0.428 364 E N -0.076 119.677 120.200 -0.745 0.000 2.107 364 E HA -0.074 4.276 4.350 0.000 0.000 0.191 364 E C 0.320 176.386 176.600 -0.891 0.000 0.982 364 E CA 1.196 56.972 56.400 -1.039 0.000 0.809 364 E CB -0.035 28.579 29.700 -1.810 0.000 0.756 364 E HN 0.385 nan 8.360 nan 0.000 0.459 365 Y N -1.237 118.843 120.300 -0.367 0.000 2.612 365 Y HA 0.426 4.976 4.550 -0.000 0.000 0.250 365 Y C 0.962 176.723 175.900 -0.232 0.000 1.175 365 Y CA -0.130 57.753 58.100 -0.361 0.000 1.205 365 Y CB 1.056 39.107 38.460 -0.681 0.000 1.201 365 Y HN 0.120 nan 8.280 nan 0.000 0.532 366 G N 1.571 110.317 108.800 -0.089 0.000 2.212 366 G HA2 -0.351 3.609 3.960 0.000 0.000 0.255 366 G HA3 -0.351 3.609 3.960 0.000 0.000 0.255 366 G C 0.170 175.060 174.900 -0.017 0.000 1.062 366 G CA 0.183 45.260 45.100 -0.040 0.000 0.815 366 G HN 0.456 nan 8.290 nan 0.000 0.497 367 N N -1.186 117.486 118.700 -0.047 0.000 2.696 367 N HA -0.123 4.617 4.740 0.000 0.000 0.256 367 N C -1.252 174.274 175.510 0.027 0.000 1.031 367 N CA 1.221 54.257 53.050 -0.024 0.000 0.730 367 N CB -0.318 38.158 38.487 -0.018 0.000 0.894 367 N HN 0.657 nan 8.380 nan 0.000 0.544 368 P HA -0.005 nan 4.420 nan 0.000 0.272 368 P C -0.217 177.177 177.300 0.156 0.000 1.223 368 P CA 0.088 63.271 63.100 0.139 0.000 0.784 368 P CB 0.537 32.352 31.700 0.192 0.000 0.923 369 Q N 0.874 120.790 119.800 0.193 0.000 2.263 369 Q HA 0.123 4.463 4.340 0.000 0.000 0.289 369 Q C -0.255 175.916 176.000 0.285 0.000 1.061 369 Q CA 0.492 56.416 55.803 0.201 0.000 0.927 369 Q CB 0.112 28.972 28.738 0.203 0.000 1.154 369 Q HN 0.406 nan 8.270 nan 0.000 0.378 370 L N 4.444 125.804 121.223 0.229 0.000 2.376 370 L HA 0.433 4.773 4.340 0.000 0.000 0.275 370 L C -1.638 175.367 176.870 0.225 0.000 0.987 370 L CA -0.950 54.061 54.840 0.285 0.000 0.828 370 L CB 1.226 43.398 42.059 0.188 0.000 1.249 370 L HN 0.490 nan 8.230 nan 0.000 0.409 371 L N 6.344 127.742 121.223 0.290 0.000 2.287 371 L HA 0.520 4.860 4.340 0.000 0.000 0.287 371 L C -0.570 176.414 176.870 0.190 0.000 1.022 371 L CA -0.030 54.890 54.840 0.134 0.000 0.814 371 L CB 1.308 43.380 42.059 0.021 0.000 1.217 371 L HN 0.503 nan 8.230 nan 0.000 0.420 372 I N 5.173 125.835 120.570 0.153 0.000 2.406 372 I HA 0.069 4.239 4.170 0.000 0.000 0.293 372 I C 1.109 177.271 176.117 0.075 0.000 1.101 372 I CA 0.182 61.565 61.300 0.139 0.000 1.334 372 I CB 0.643 38.743 38.000 0.167 0.000 1.421 372 I HN 0.802 nan 8.210 nan 0.000 0.513 373 T N 1.457 116.075 114.554 0.107 0.000 3.081 373 T HA 0.201 4.551 4.350 0.000 0.000 0.255 373 T C 0.511 175.273 174.700 0.104 0.000 1.113 373 T CA 0.218 62.392 62.100 0.124 0.000 1.082 373 T CB 0.047 69.001 68.868 0.143 0.000 0.939 373 T HN 0.560 nan 8.240 nan 0.000 0.506 374 E N 0.505 120.718 120.200 0.022 0.000 2.354 374 E HA 0.562 4.912 4.350 0.000 0.000 0.283 374 E C -1.652 174.802 176.600 -0.242 0.000 0.938 374 E CA -0.830 55.559 56.400 -0.019 0.000 0.777 374 E CB 1.843 31.569 29.700 0.044 0.000 1.222 374 E HN 0.181 nan 8.360 nan 0.000 0.423 375 N N 0.825 119.366 118.700 -0.265 0.000 2.431 375 N HA 0.682 5.422 4.740 0.000 0.000 0.275 375 N C -1.389 174.138 175.510 0.029 0.000 1.091 375 N CA -0.156 52.716 53.050 -0.296 0.000 0.922 375 N CB 2.215 40.679 38.487 -0.039 0.000 1.666 375 N HN 0.655 nan 8.380 nan 0.000 0.484 376 G N 0.569 109.469 108.800 0.166 0.000 2.349 376 G HA2 0.367 4.327 3.960 0.000 0.000 0.294 376 G HA3 0.367 4.327 3.960 0.000 0.000 0.294 376 G C -2.537 172.503 174.900 0.233 0.000 1.380 376 G CA -0.671 44.668 45.100 0.399 0.000 0.811 376 G HN 0.514 nan 8.290 nan 0.000 0.519 377 Y N -0.137 120.167 120.300 0.006 0.000 2.470 377 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 377 Y C 0.087 175.642 175.900 -0.574 0.000 1.021 377 Y CA -0.207 57.633 58.100 -0.433 0.000 1.025 377 Y CB 2.220 40.238 38.460 -0.738 0.000 1.266 377 Y HN 0.949 nan 8.280 nan 0.000 0.448 378 G N 3.925 111.864 108.800 -1.435 0.000 2.461 378 G HA2 0.545 4.505 3.960 0.000 0.000 0.323 378 G HA3 0.545 4.505 3.960 0.000 0.000 0.323 378 G C -1.619 172.767 174.900 -0.857 0.000 1.229 378 G CA -0.514 43.679 45.100 -1.512 0.000 0.941 378 G HN 0.733 nan 8.290 nan 0.000 0.477 379 D N -0.662 119.496 120.400 -0.404 0.000 2.904 379 D HA 0.279 4.919 4.640 0.000 0.000 0.290 379 D C 0.015 176.304 176.300 -0.018 0.000 1.180 379 D CA -0.616 53.283 54.000 -0.168 0.000 1.065 379 D CB 0.485 41.293 40.800 0.013 0.000 1.386 379 D HN 0.143 nan 8.370 nan 0.000 0.599 380 D N -1.356 119.041 120.400 -0.005 0.000 2.363 380 D HA 0.219 4.859 4.640 0.000 0.000 0.226 380 D C 1.145 177.297 176.300 -0.246 0.000 1.020 380 D CA 1.254 55.256 54.000 0.004 0.000 0.892 380 D CB 0.380 41.176 40.800 -0.008 0.000 0.900 380 D HN 0.735 nan 8.370 nan 0.000 0.531 381 G N 1.295 109.902 108.800 -0.321 0.000 2.179 381 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 381 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 381 G C 0.286 175.007 174.900 -0.299 0.000 0.990 381 G CA -0.061 44.684 45.100 -0.591 0.000 0.646 381 G HN 0.375 nan 8.290 nan 0.000 0.517 382 Q N 0.874 120.557 119.800 -0.194 0.000 2.310 382 Q HA 0.166 4.506 4.340 0.000 0.000 0.315 382 Q C 1.365 177.267 176.000 -0.163 0.000 1.081 382 Q CA 0.468 56.179 55.803 -0.154 0.000 0.981 382 Q CB 0.714 29.374 28.738 -0.129 0.000 1.184 382 Q HN 0.459 nan 8.270 nan 0.000 0.389 383 L N 1.190 122.320 121.223 -0.155 0.000 2.156 383 L HA -0.124 4.216 4.340 0.000 0.000 0.208 383 L C 0.948 177.681 176.870 -0.229 0.000 1.095 383 L CA 1.127 55.877 54.840 -0.150 0.000 0.770 383 L CB -0.330 41.661 42.059 -0.115 0.000 0.914 383 L HN 0.733 nan 8.230 nan 0.000 0.439 384 D N 0.272 120.472 120.400 -0.333 0.000 2.619 384 D HA -0.017 4.623 4.640 0.000 0.000 0.224 384 D C -0.329 175.409 176.300 -0.937 0.000 1.133 384 D CA -0.416 53.140 54.000 -0.740 0.000 1.017 384 D CB -0.132 40.304 40.800 -0.606 0.000 1.077 384 D HN 0.243 nan 8.370 nan 0.000 0.503 385 D N 0.238 120.278 120.400 -0.600 0.000 2.845 385 D HA -0.006 4.634 4.640 0.000 0.000 0.235 385 D C 0.393 176.569 176.300 -0.207 0.000 1.158 385 D CA -0.787 53.034 54.000 -0.298 0.000 0.990 385 D CB -0.480 40.254 40.800 -0.111 0.000 1.094 385 D HN 0.094 nan 8.370 nan 0.000 0.486 386 F N 0.721 120.663 119.950 -0.013 0.000 2.259 386 F HA 0.019 4.546 4.527 0.000 0.000 0.298 386 F C 2.142 177.889 175.800 -0.088 0.000 1.088 386 F CA 0.418 58.389 58.000 -0.047 0.000 1.358 386 F CB -0.405 38.578 39.000 -0.029 0.000 1.040 386 F HN 0.172 nan 8.300 nan 0.000 0.505 387 E N 0.337 120.574 120.200 0.062 0.000 2.106 387 E HA -0.221 4.129 4.350 0.000 0.000 0.192 387 E C 2.180 178.539 176.600 -0.402 0.000 0.984 387 E CA 1.009 57.338 56.400 -0.118 0.000 0.806 387 E CB -0.176 29.496 29.700 -0.047 0.000 0.750 387 E HN 0.338 nan 8.360 nan 0.000 0.458 388 K N 1.052 121.301 120.400 -0.251 0.000 2.026 388 K HA -0.157 4.163 4.320 0.000 0.000 0.208 388 K C 2.122 178.686 176.600 -0.060 0.000 1.048 388 K CA 1.075 57.263 56.287 -0.165 0.000 0.929 388 K CB -0.084 32.473 32.500 0.094 0.000 0.713 388 K HN 0.057 nan 8.250 nan 0.000 0.439 389 I N 0.553 121.086 120.570 -0.063 0.000 2.208 389 I HA -0.302 3.868 4.170 0.000 0.000 0.245 389 I C 2.593 178.583 176.117 -0.213 0.000 1.097 389 I CA 1.258 62.437 61.300 -0.202 0.000 1.363 389 I CB -0.350 37.504 38.000 -0.244 0.000 1.051 389 I HN 0.265 nan 8.210 nan 0.000 0.413 390 S N -0.047 115.585 115.700 -0.114 0.000 2.368 390 S HA -0.280 4.190 4.470 0.000 0.000 0.225 390 S C 2.152 176.772 174.600 0.032 0.000 1.030 390 S CA 1.450 59.617 58.200 -0.056 0.000 0.999 390 S CB -0.469 62.710 63.200 -0.034 0.000 0.844 390 S HN 0.506 nan 8.310 nan 0.000 0.459 391 Y N 1.783 122.008 120.300 -0.124 0.000 2.097 391 Y HA -0.122 4.428 4.550 0.000 0.000 0.282 391 Y C 2.002 177.996 175.900 0.157 0.000 1.152 391 Y CA 2.037 60.137 58.100 -0.000 0.000 1.136 391 Y CB -0.403 37.934 38.460 -0.204 0.000 0.975 391 Y HN 0.245 nan 8.280 nan 0.000 0.498 392 L N 0.481 121.926 121.223 0.371 0.000 2.012 392 L HA -0.265 4.075 4.340 0.000 0.000 0.210 392 L C 2.639 179.703 176.870 0.322 0.000 1.073 392 L CA 2.012 57.089 54.840 0.395 0.000 0.748 392 L CB -0.711 41.606 42.059 0.430 0.000 0.891 392 L HN 0.205 nan 8.230 nan 0.000 0.431 393 K N 0.287 120.823 120.400 0.227 0.000 2.032 393 K HA -0.215 4.105 4.320 0.000 0.000 0.209 393 K C 1.935 178.645 176.600 0.182 0.000 1.048 393 K CA 1.903 58.335 56.287 0.241 0.000 0.927 393 K CB -0.011 32.544 32.500 0.093 0.000 0.712 393 K HN 0.277 nan 8.250 nan 0.000 0.441 394 N N -0.245 118.534 118.700 0.132 0.000 2.188 394 N HA -0.130 4.610 4.740 0.000 0.000 0.184 394 N C 1.658 177.200 175.510 0.053 0.000 1.018 394 N CA 1.161 54.255 53.050 0.073 0.000 0.858 394 N CB -0.401 38.105 38.487 0.033 0.000 0.989 394 N HN 0.263 nan 8.380 nan 0.000 0.426 395 Y N 1.169 121.423 120.300 -0.076 0.000 2.263 395 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 395 Y C 2.222 178.172 175.900 0.084 0.000 1.130 395 Y CA 0.499 58.581 58.100 -0.030 0.000 1.179 395 Y CB -0.443 37.970 38.460 -0.077 0.000 0.998 395 Y HN -0.022 nan 8.280 nan 0.000 0.532 396 L N -0.366 121.003 121.223 0.243 0.000 2.046 396 L HA -0.258 4.082 4.340 0.000 0.000 0.208 396 L C 2.090 179.084 176.870 0.207 0.000 1.077 396 L CA 1.206 56.186 54.840 0.233 0.000 0.747 396 L CB -0.496 41.715 42.059 0.253 0.000 0.896 396 L HN 0.223 nan 8.230 nan 0.000 0.432 397 N N 0.097 118.879 118.700 0.137 0.000 2.188 397 N HA -0.129 4.611 4.740 0.000 0.000 0.184 397 N C 1.866 177.397 175.510 0.036 0.000 1.018 397 N CA 1.442 54.536 53.050 0.074 0.000 0.858 397 N CB -0.204 38.325 38.487 0.071 0.000 0.989 397 N HN 0.310 nan 8.380 nan 0.000 0.426 398 A N 0.349 123.173 122.820 0.007 0.000 1.902 398 A HA -0.124 4.196 4.320 0.000 0.000 0.217 398 A C 2.362 179.930 177.584 -0.026 0.000 1.181 398 A CA 1.950 53.961 52.037 -0.043 0.000 0.623 398 A CB -1.021 17.893 19.000 -0.145 0.000 0.818 398 A HN 0.290 nan 8.150 nan 0.000 0.443 399 T N 0.484 115.060 114.554 0.037 0.000 2.746 399 T HA -0.096 4.254 4.350 0.000 0.000 0.267 399 T C 1.805 176.447 174.700 -0.097 0.000 1.039 399 T CA 1.495 63.630 62.100 0.059 0.000 1.142 399 T CB -0.391 68.633 68.868 0.260 0.000 0.866 399 T HN 0.372 nan 8.240 nan 0.000 0.444 400 L N 0.677 121.780 121.223 -0.199 0.000 2.046 400 L HA -0.159 4.181 4.340 0.000 0.000 0.208 400 L C 2.924 179.603 176.870 -0.317 0.000 1.077 400 L CA 1.397 55.996 54.840 -0.401 0.000 0.747 400 L CB -0.567 41.300 42.059 -0.321 0.000 0.896 400 L HN 0.322 nan 8.230 nan 0.000 0.432 401 Q N -0.416 119.317 119.800 -0.112 0.000 2.050 401 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 401 Q C 2.456 178.376 176.000 -0.134 0.000 0.980 401 Q CA 1.656 57.419 55.803 -0.067 0.000 0.840 401 Q CB -0.297 28.465 28.738 0.040 0.000 0.898 401 Q HN 0.575 nan 8.270 nan 0.000 0.424 402 A N 0.597 123.341 122.820 -0.126 0.000 1.933 402 A HA -0.206 4.114 4.320 0.000 0.000 0.218 402 A C 2.030 179.511 177.584 -0.171 0.000 1.175 402 A CA 1.479 53.446 52.037 -0.118 0.000 0.628 402 A CB -0.451 18.495 19.000 -0.091 0.000 0.814 402 A HN 0.289 nan 8.150 nan 0.000 0.444 403 M N -2.301 117.126 119.600 -0.288 0.000 2.077 403 M HA -0.094 4.386 4.480 0.000 0.000 0.261 403 M C 2.085 178.122 176.300 -0.438 0.000 1.070 403 M CA 1.610 56.657 55.300 -0.421 0.000 1.125 403 M CB -0.392 31.782 32.600 -0.710 0.000 1.339 403 M HN 0.512 nan 8.290 nan 0.000 0.409 404 Y N -0.113 119.969 120.300 -0.364 0.000 2.397 404 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 404 Y C 2.194 177.927 175.900 -0.278 0.000 1.115 404 Y CA 0.767 58.619 58.100 -0.414 0.000 1.208 404 Y CB -0.330 37.629 38.460 -0.836 0.000 1.046 404 Y HN 0.275 nan 8.280 nan 0.000 0.552 405 E N -0.411 119.725 120.200 -0.107 0.000 2.102 405 E HA -0.078 4.272 4.350 0.000 0.000 0.190 405 E C 0.843 177.428 176.600 -0.026 0.000 0.971 405 E CA 1.038 57.423 56.400 -0.025 0.000 0.821 405 E CB 0.079 29.789 29.700 0.017 0.000 0.777 405 E HN 0.433 nan 8.360 nan 0.000 0.460 406 D N 0.241 120.610 120.400 -0.052 0.000 2.349 406 D HA 0.010 4.650 4.640 0.000 0.000 0.214 406 D C -0.041 176.230 176.300 -0.049 0.000 1.063 406 D CA 0.163 54.138 54.000 -0.042 0.000 0.847 406 D CB 0.595 41.368 40.800 -0.044 0.000 0.933 406 D HN -0.093 nan 8.370 nan 0.000 0.513 407 K N 0.211 120.572 120.400 -0.065 0.000 3.129 407 K HA -0.144 4.176 4.320 0.000 0.000 0.273 407 K C -0.411 176.154 176.600 -0.057 0.000 1.123 407 K CA 0.153 56.406 56.287 -0.056 0.000 0.800 407 K CB -3.062 29.422 32.500 -0.026 0.000 1.238 407 K HN 0.264 nan 8.250 nan 0.000 0.492 408 C N 1.505 120.760 119.300 -0.075 0.000 2.632 408 C HA 0.116 4.576 4.460 0.000 0.000 0.415 408 C C 1.654 176.623 174.990 -0.036 0.000 1.332 408 C CA -0.653 58.331 59.018 -0.056 0.000 1.874 408 C CB 0.000 27.704 27.740 -0.060 0.000 2.596 408 C HN 0.323 nan 8.230 nan 0.000 0.590 409 N N 2.404 121.104 118.700 -0.001 0.000 3.243 409 N HA 0.104 4.844 4.740 0.000 0.000 0.310 409 N C -0.385 175.170 175.510 0.075 0.000 1.313 409 N CA 0.041 53.112 53.050 0.034 0.000 1.204 409 N CB -0.042 38.474 38.487 0.048 0.000 1.483 409 N HN 0.499 nan 8.380 nan 0.000 0.553 410 V N 3.229 123.199 119.914 0.093 0.000 2.488 410 V HA 0.113 4.233 4.120 0.000 0.000 0.277 410 V C 1.738 177.968 176.094 0.226 0.000 1.046 410 V CA -0.271 62.136 62.300 0.178 0.000 0.986 410 V CB 0.846 32.821 31.823 0.252 0.000 0.989 410 V HN 0.411 nan 8.190 nan 0.000 0.475 411 I N 1.592 122.194 120.570 0.053 0.000 4.070 411 I HA 0.706 4.876 4.170 0.000 0.000 0.328 411 I C 0.773 176.448 176.117 -0.737 0.000 1.298 411 I CA 0.333 61.543 61.300 -0.150 0.000 1.173 411 I CB 0.552 38.500 38.000 -0.086 0.000 1.051 411 I HN 0.641 nan 8.210 nan 0.000 0.409 412 G N 0.157 108.465 108.800 -0.820 0.000 2.506 412 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 412 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 412 G C -2.517 172.182 174.900 -0.335 0.000 1.425 412 G CA -0.536 43.861 45.100 -1.172 0.000 0.788 412 G HN 0.111 nan 8.290 nan 0.000 0.490 413 Y N 0.098 120.246 120.300 -0.252 0.000 2.479 413 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 413 Y C -0.829 175.242 175.900 0.286 0.000 1.055 413 Y CA -0.574 57.620 58.100 0.157 0.000 1.023 413 Y CB 2.433 41.084 38.460 0.318 0.000 1.287 413 Y HN 0.614 nan 8.280 nan 0.000 0.447 414 T N 5.690 120.095 114.554 -0.248 0.000 2.840 414 T HA 0.361 4.711 4.350 0.000 0.000 0.287 414 T C -1.192 173.314 174.700 -0.322 0.000 0.991 414 T CA -0.569 61.469 62.100 -0.103 0.000 0.964 414 T CB 1.314 70.246 68.868 0.106 0.000 0.954 414 T HN 0.459 nan 8.240 nan 0.000 0.438 415 V N 4.650 124.455 119.914 -0.182 0.000 2.488 415 V HA 0.233 4.353 4.120 0.000 0.000 0.277 415 V C -0.335 175.736 176.094 -0.038 0.000 1.046 415 V CA -0.651 61.541 62.300 -0.180 0.000 0.986 415 V CB 0.750 32.283 31.823 -0.483 0.000 0.989 415 V HN 0.819 nan 8.190 nan 0.000 0.475 416 W N 6.837 128.098 121.300 -0.065 0.000 2.342 416 W HA 0.566 5.226 4.660 0.000 0.000 0.310 416 W C -0.173 176.398 176.519 0.087 0.000 1.128 416 W CA -0.083 57.255 57.345 -0.012 0.000 1.322 416 W CB 1.396 30.846 29.460 -0.017 0.000 1.251 416 W HN 0.598 nan 8.180 nan 0.000 0.439 417 S N 4.403 119.921 115.700 -0.303 0.000 2.618 417 S HA 0.260 4.730 4.470 0.000 0.000 0.277 417 S C 0.317 174.734 174.600 -0.304 0.000 1.138 417 S CA -0.711 57.078 58.200 -0.685 0.000 0.844 417 S CB 1.465 63.837 63.200 -1.380 0.000 1.127 417 S HN 0.502 nan 8.310 nan 0.000 0.474 418 L N 2.818 123.890 121.223 -0.252 0.000 2.013 418 L HA 0.253 4.593 4.340 0.000 0.000 0.212 418 L C -0.076 176.746 176.870 -0.080 0.000 1.073 418 L CA 2.017 56.788 54.840 -0.115 0.000 0.753 418 L CB -0.397 41.604 42.059 -0.097 0.000 0.890 418 L HN 0.639 nan 8.230 nan 0.000 0.432 419 L N -0.605 120.543 121.223 -0.125 0.000 2.370 419 L HA 0.381 4.721 4.340 0.000 0.000 0.266 419 L C -0.509 176.352 176.870 -0.015 0.000 1.002 419 L CA -1.333 53.472 54.840 -0.057 0.000 0.818 419 L CB 1.285 43.319 42.059 -0.042 0.000 1.325 419 L HN -0.175 nan 8.230 nan 0.000 0.418 420 D N 1.889 122.344 120.400 0.092 0.000 2.478 420 D HA 0.169 4.809 4.640 0.000 0.000 0.234 420 D C -0.426 176.081 176.300 0.345 0.000 1.154 420 D CA 0.782 54.932 54.000 0.251 0.000 0.874 420 D CB 0.506 41.556 40.800 0.417 0.000 1.198 420 D HN 0.705 nan 8.370 nan 0.000 0.455 421 N N -0.946 117.943 118.700 0.314 0.000 3.106 421 N HA 0.244 4.984 4.740 0.000 0.000 0.253 421 N C -1.508 174.026 175.510 0.039 0.000 1.506 421 N CA -0.911 52.291 53.050 0.253 0.000 0.876 421 N CB 0.251 38.772 38.487 0.056 0.000 1.452 421 N HN 0.199 nan 8.380 nan 0.000 0.542 422 F N 0.945 120.692 119.950 -0.337 0.000 2.468 422 F HA 0.284 4.811 4.527 -0.000 0.000 0.356 422 F C 0.714 176.056 175.800 -0.763 0.000 1.167 422 F CA -0.363 57.130 58.000 -0.847 0.000 1.135 422 F CB 0.463 38.980 39.000 -0.804 0.000 1.197 422 F HN 0.663 nan 8.300 nan 0.000 0.569 423 E N 7.099 126.764 120.200 -0.892 0.000 2.392 423 E HA 0.155 4.505 4.350 0.000 0.000 0.307 423 E C -0.236 176.066 176.600 -0.496 0.000 1.505 423 E CA 0.060 56.090 56.400 -0.618 0.000 1.716 423 E CB -0.563 28.974 29.700 -0.271 0.000 1.450 423 E HN 0.712 nan 8.360 nan 0.000 0.484 424 W N -0.372 120.555 121.300 -0.622 0.000 2.245 424 W HA -0.450 4.210 4.660 -0.000 0.000 0.286 424 W C 0.914 177.408 176.519 -0.041 0.000 1.350 424 W CA 0.475 57.669 57.345 -0.252 0.000 1.307 424 W CB -1.558 28.024 29.460 0.203 0.000 0.894 424 W HN 0.252 nan 8.180 nan 0.000 0.518 425 F N -0.533 119.631 119.950 0.356 0.000 2.451 425 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 425 F C 1.803 177.545 175.800 -0.097 0.000 1.101 425 F CA 1.206 59.286 58.000 0.133 0.000 1.436 425 F CB -1.433 37.609 39.000 0.071 0.000 1.074 425 F HN 0.125 nan 8.300 nan 0.000 0.553 426 Y N -0.325 119.991 120.300 0.027 0.000 2.511 426 Y HA 0.283 4.833 4.550 0.000 0.000 0.279 426 Y C 1.933 177.635 175.900 -0.329 0.000 1.157 426 Y CA 0.246 58.274 58.100 -0.120 0.000 1.300 426 Y CB -0.475 37.903 38.460 -0.137 0.000 1.052 426 Y HN 0.129 nan 8.280 nan 0.000 0.529 427 G N 0.453 108.940 108.800 -0.523 0.000 2.566 427 G HA2 -0.393 3.567 3.960 0.000 0.000 0.280 427 G HA3 -0.393 3.567 3.960 0.000 0.000 0.280 427 G C 0.224 174.627 174.900 -0.828 0.000 1.225 427 G CA 0.587 45.189 45.100 -0.829 0.000 0.966 427 G HN 0.337 nan 8.290 nan 0.000 0.560 428 Y N 1.829 121.934 120.300 -0.325 0.000 2.529 428 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 428 Y C 3.020 178.633 175.900 -0.477 0.000 1.177 428 Y CA 1.292 59.114 58.100 -0.463 0.000 1.305 428 Y CB -0.060 38.032 38.460 -0.613 0.000 1.047 428 Y HN 0.622 nan 8.280 nan 0.000 0.522 429 S N -0.427 115.156 115.700 -0.196 0.000 2.447 429 S HA -0.047 4.423 4.470 0.000 0.000 0.233 429 S C 0.616 175.114 174.600 -0.171 0.000 1.006 429 S CA 0.584 58.736 58.200 -0.080 0.000 0.957 429 S CB -0.362 62.842 63.200 0.006 0.000 0.773 429 S HN 0.120 nan 8.310 nan 0.000 0.507 430 I N 2.587 122.934 120.570 -0.371 0.000 2.362 430 I HA 0.382 4.552 4.170 0.000 0.000 0.289 430 I C -0.969 174.891 176.117 -0.429 0.000 0.994 430 I CA -0.646 60.387 61.300 -0.446 0.000 1.158 430 I CB 0.879 38.399 38.000 -0.800 0.000 1.315 430 I HN 0.179 nan 8.210 nan 0.000 0.451 431 H N 6.073 125.020 119.070 -0.205 0.000 2.638 431 H HA 0.320 4.876 4.556 0.000 0.000 0.303 431 H C 0.005 175.266 175.328 -0.112 0.000 1.034 431 H CA -0.249 55.773 56.048 -0.043 0.000 1.225 431 H CB 0.908 30.667 29.762 -0.006 0.000 1.394 431 H HN 0.393 nan 8.280 nan 0.000 0.477 432 F N 0.850 120.849 119.950 0.082 0.000 2.727 432 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 432 F C 1.775 177.597 175.800 0.036 0.000 1.097 432 F CA -0.114 57.942 58.000 0.093 0.000 1.330 432 F CB 0.604 39.732 39.000 0.213 0.000 1.084 432 F HN 0.575 nan 8.300 nan 0.000 0.578 433 G N 0.411 109.320 108.800 0.182 0.000 2.442 433 G HA2 0.261 4.221 3.960 0.000 0.000 0.249 433 G HA3 0.261 4.221 3.960 0.000 0.000 0.249 433 G C 0.955 175.902 174.900 0.079 0.000 1.263 433 G CA -0.462 44.687 45.100 0.082 0.000 0.846 433 G HN 0.246 nan 8.290 nan 0.000 0.555 434 L N 1.342 122.604 121.223 0.064 0.000 2.191 434 L HA -0.017 4.323 4.340 0.000 0.000 0.212 434 L C 0.532 177.484 176.870 0.137 0.000 1.103 434 L CA 0.630 55.548 54.840 0.131 0.000 0.769 434 L CB -0.386 41.774 42.059 0.168 0.000 0.908 434 L HN 0.183 nan 8.230 nan 0.000 0.438 435 V N 0.429 120.380 119.914 0.062 0.000 2.444 435 V HA 0.229 4.349 4.120 0.000 0.000 0.294 435 V C 0.230 176.302 176.094 -0.037 0.000 1.022 435 V CA -1.046 61.241 62.300 -0.023 0.000 0.850 435 V CB 1.840 33.628 31.823 -0.058 0.000 0.992 435 V HN 0.026 nan 8.190 nan 0.000 0.426 436 K N 4.907 125.267 120.400 -0.067 0.000 2.326 436 K HA 0.338 4.658 4.320 0.000 0.000 0.275 436 K C -1.028 175.472 176.600 -0.165 0.000 1.018 436 K CA -0.227 56.013 56.287 -0.078 0.000 0.962 436 K CB 0.760 33.201 32.500 -0.097 0.000 0.953 436 K HN 0.469 nan 8.250 nan 0.000 0.475 437 I N 3.304 123.715 120.570 -0.265 0.000 2.433 437 I HA 0.093 4.263 4.170 0.000 0.000 0.292 437 I C -0.163 175.550 176.117 -0.673 0.000 1.001 437 I CA -0.847 60.118 61.300 -0.558 0.000 1.119 437 I CB 1.499 38.941 38.000 -0.929 0.000 1.289 437 I HN 0.585 nan 8.210 nan 0.000 0.438 438 D N 5.628 125.741 120.400 -0.477 0.000 2.422 438 D HA 0.161 4.801 4.640 0.000 0.000 0.227 438 D C 0.653 176.733 176.300 -0.366 0.000 1.190 438 D CA -0.165 53.640 54.000 -0.324 0.000 0.905 438 D CB 0.272 40.962 40.800 -0.184 0.000 1.034 438 D HN 0.227 nan 8.370 nan 0.000 0.507 439 F N 1.727 121.604 119.950 -0.122 0.000 2.699 439 F HA 0.035 4.562 4.527 0.000 0.000 0.298 439 F C 1.864 177.582 175.800 -0.136 0.000 1.154 439 F CA 0.160 58.034 58.000 -0.210 0.000 1.457 439 F CB -0.101 38.652 39.000 -0.412 0.000 1.106 439 F HN 0.325 nan 8.300 nan 0.000 0.585 440 N N -0.437 118.287 118.700 0.040 0.000 2.336 440 N HA -0.047 4.693 4.740 0.000 0.000 0.189 440 N C -0.124 175.382 175.510 -0.008 0.000 1.113 440 N CA 0.391 53.455 53.050 0.023 0.000 0.858 440 N CB -0.018 38.484 38.487 0.024 0.000 0.970 440 N HN 0.176 nan 8.380 nan 0.000 0.471 441 D N 0.533 120.910 120.400 -0.039 0.000 2.280 441 D HA 0.253 4.893 4.640 0.000 0.000 0.236 441 D C -1.795 174.479 176.300 -0.044 0.000 1.082 441 D CA -2.269 51.702 54.000 -0.049 0.000 0.834 441 D CB 2.012 42.766 40.800 -0.077 0.000 1.100 441 D HN -0.149 nan 8.370 nan 0.000 0.486 442 P HA -0.146 nan 4.420 nan 0.000 0.217 442 P C 0.712 177.993 177.300 -0.033 0.000 1.148 442 P CA 1.250 64.337 63.100 -0.022 0.000 0.828 442 P CB 0.223 31.911 31.700 -0.020 0.000 0.783 443 Q N -1.368 118.403 119.800 -0.049 0.000 2.444 443 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 443 Q C -0.030 175.924 176.000 -0.077 0.000 0.948 443 Q CA -0.066 55.703 55.803 -0.058 0.000 0.946 443 Q CB -0.012 28.689 28.738 -0.062 0.000 1.027 443 Q HN 0.019 nan 8.270 nan 0.000 0.513 444 R N 0.975 121.416 120.500 -0.100 0.000 3.322 444 R HA -0.110 4.230 4.340 0.000 0.000 0.253 444 R C -0.827 175.360 176.300 -0.188 0.000 0.987 444 R CA 0.635 56.635 56.100 -0.167 0.000 0.666 444 R CB -3.121 27.105 30.300 -0.124 0.000 1.072 444 R HN 0.212 nan 8.270 nan 0.000 0.447 445 T N 1.546 116.000 114.554 -0.167 0.000 2.934 445 T HA 0.107 4.457 4.350 0.000 0.000 0.306 445 T C 0.929 175.520 174.700 -0.182 0.000 1.042 445 T CA -0.038 61.972 62.100 -0.151 0.000 1.145 445 T CB 0.568 69.360 68.868 -0.126 0.000 0.982 445 T HN 0.090 nan 8.240 nan 0.000 0.544 446 R N 2.185 122.587 120.500 -0.162 0.000 2.349 446 R HA 0.523 4.863 4.340 0.000 0.000 0.299 446 R C 0.027 176.228 176.300 -0.165 0.000 1.027 446 R CA -0.180 55.818 56.100 -0.169 0.000 0.958 446 R CB 0.948 31.154 30.300 -0.157 0.000 1.047 446 R HN 0.554 nan 8.270 nan 0.000 0.468 447 T N 3.186 117.640 114.554 -0.167 0.000 2.881 447 T HA 0.314 4.664 4.350 0.000 0.000 0.291 447 T C -0.673 173.919 174.700 -0.180 0.000 0.990 447 T CA -0.949 61.053 62.100 -0.163 0.000 0.976 447 T CB 1.197 69.986 68.868 -0.133 0.000 0.970 447 T HN 0.303 nan 8.240 nan 0.000 0.438 448 K N 2.984 123.235 120.400 -0.248 0.000 2.412 448 K HA 0.271 4.591 4.320 0.000 0.000 0.281 448 K C 0.686 177.213 176.600 -0.121 0.000 1.027 448 K CA -0.156 55.949 56.287 -0.302 0.000 0.989 448 K CB 0.874 33.022 32.500 -0.586 0.000 0.935 448 K HN 0.362 nan 8.250 nan 0.000 0.475 449 R N 1.672 122.157 120.500 -0.026 0.000 2.549 449 R HA 0.074 4.414 4.340 0.000 0.000 0.259 449 R C 1.134 177.477 176.300 0.071 0.000 1.095 449 R CA -0.804 55.296 56.100 0.000 0.000 1.148 449 R CB 0.480 30.781 30.300 0.002 0.000 1.181 449 R HN 0.613 nan 8.270 nan 0.000 0.571 450 E N 0.758 120.974 120.200 0.026 0.000 2.118 450 E HA -0.177 4.173 4.350 0.000 0.000 0.195 450 E C 1.840 178.555 176.600 0.193 0.000 0.992 450 E CA 2.037 58.498 56.400 0.100 0.000 0.804 450 E CB -0.204 29.521 29.700 0.042 0.000 0.741 450 E HN 0.633 nan 8.360 nan 0.000 0.458 451 S N 0.131 115.930 115.700 0.165 0.000 2.419 451 S HA -0.209 4.261 4.470 0.000 0.000 0.233 451 S C 2.080 176.865 174.600 0.308 0.000 1.016 451 S CA 0.953 59.300 58.200 0.245 0.000 0.974 451 S CB -0.683 62.620 63.200 0.171 0.000 0.786 451 S HN 0.354 nan 8.310 nan 0.000 0.492 452 Y N 2.837 123.218 120.300 0.134 0.000 2.097 452 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 452 Y C 2.646 178.624 175.900 0.129 0.000 1.152 452 Y CA 2.239 60.410 58.100 0.119 0.000 1.136 452 Y CB -0.950 37.540 38.460 0.051 0.000 0.975 452 Y HN 0.279 nan 8.280 nan 0.000 0.498 453 T N -0.074 114.667 114.554 0.311 0.000 2.746 453 T HA -0.244 4.106 4.350 0.000 0.000 0.267 453 T C 1.424 176.189 174.700 0.109 0.000 1.039 453 T CA 1.589 63.800 62.100 0.185 0.000 1.142 453 T CB -0.805 68.183 68.868 0.201 0.000 0.866 453 T HN 0.575 nan 8.240 nan 0.000 0.444 454 Y N 1.097 121.453 120.300 0.093 0.000 2.097 454 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 454 Y C 2.025 177.957 175.900 0.054 0.000 1.152 454 Y CA 1.221 59.372 58.100 0.084 0.000 1.136 454 Y CB -0.666 37.874 38.460 0.133 0.000 0.975 454 Y HN 0.203 nan 8.280 nan 0.000 0.498 455 F N 1.199 121.015 119.950 -0.225 0.000 2.186 455 F HA -0.094 4.433 4.527 0.000 0.000 0.299 455 F C 2.491 178.018 175.800 -0.454 0.000 1.090 455 F CA 2.003 59.773 58.000 -0.383 0.000 1.307 455 F CB -0.621 38.277 39.000 -0.169 0.000 1.019 455 F HN 0.052 nan 8.300 nan 0.000 0.489 456 K N 0.120 120.288 120.400 -0.387 0.000 2.074 456 K HA -0.239 4.081 4.320 0.000 0.000 0.209 456 K C 1.833 178.184 176.600 -0.414 0.000 1.048 456 K CA 1.929 57.952 56.287 -0.439 0.000 0.926 456 K CB -0.196 32.103 32.500 -0.336 0.000 0.713 456 K HN 0.219 nan 8.250 nan 0.000 0.444 457 N N 0.173 118.663 118.700 -0.351 0.000 2.216 457 N HA -0.107 4.633 4.740 0.000 0.000 0.183 457 N C 1.763 177.037 175.510 -0.393 0.000 1.017 457 N CA 1.002 53.875 53.050 -0.296 0.000 0.861 457 N CB -0.214 38.157 38.487 -0.193 0.000 0.986 457 N HN 0.010 nan 8.380 nan 0.000 0.428 458 V N 0.796 120.346 119.914 -0.606 0.000 2.343 458 V HA -0.153 3.967 4.120 0.000 0.000 0.247 458 V C 2.397 178.059 176.094 -0.719 0.000 1.051 458 V CA 1.120 63.040 62.300 -0.633 0.000 1.036 458 V CB -0.496 30.856 31.823 -0.785 0.000 0.654 458 V HN 0.055 nan 8.190 nan 0.000 0.451 459 V N -0.451 118.867 119.914 -0.993 0.000 2.407 459 V HA -0.248 3.872 4.120 0.000 0.000 0.248 459 V C 2.638 178.519 176.094 -0.354 0.000 1.055 459 V CA 2.360 64.129 62.300 -0.884 0.000 1.049 459 V CB -0.579 30.715 31.823 -0.882 0.000 0.662 459 V HN 0.610 nan 8.190 nan 0.000 0.455 460 S N 0.118 115.637 115.700 -0.301 0.000 2.371 460 S HA -0.166 4.304 4.470 0.000 0.000 0.224 460 S C 2.126 176.673 174.600 -0.088 0.000 1.029 460 S CA 2.155 60.261 58.200 -0.155 0.000 0.978 460 S CB -0.244 62.869 63.200 -0.145 0.000 0.833 460 S HN 0.828 nan 8.310 nan 0.000 0.466 461 T N -3.213 111.279 114.554 -0.104 0.000 3.037 461 T HA 0.394 4.744 4.350 0.000 0.000 0.252 461 T C 1.633 176.348 174.700 0.025 0.000 1.073 461 T CA 1.040 63.116 62.100 -0.039 0.000 1.091 461 T CB -0.159 68.678 68.868 -0.052 0.000 0.935 461 T HN 0.906 nan 8.240 nan 0.000 0.488 462 G N 1.734 110.561 108.800 0.046 0.000 2.162 462 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 462 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 462 G C -0.096 174.956 174.900 0.255 0.000 0.976 462 G CA 0.251 45.494 45.100 0.239 0.000 0.655 462 G HN 0.664 nan 8.290 nan 0.000 0.533 463 K N 1.135 121.593 120.400 0.098 0.000 2.425 463 K HA 0.448 4.768 4.320 0.000 0.000 0.259 463 K C -2.393 174.246 176.600 0.064 0.000 0.978 463 K CA -1.882 54.453 56.287 0.080 0.000 0.883 463 K CB 2.230 34.748 32.500 0.030 0.000 1.110 463 K HN 0.047 nan 8.250 nan 0.000 0.436 464 P HA 0.000 nan 4.420 nan 0.000 0.216 464 P CA 0.000 63.218 63.100 0.196 0.000 0.800 464 P CB 0.000 31.853 31.700 0.256 0.000 0.726