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 2z0d_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLTYDTLRFA EFEDFPETSE PVWILGRKYS IFTEKDEILS DVASRLWFTY DATA SEQUENCE RKNFPAIGGT GPTSDTGWGC MLRCGQMIFA QALVCRHLGR DWRWTQRKRQ DATA SEQUENCE PDSYFSVLNA FIDRKDSYYS IHQIAQMGVG EGKSIGQWYG PNTVAQVLKK DATA SEQUENCE LAVFDTWSSL AVHIAMDNTV VMEEIRRLCR TSXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPWRPLVL LIPLRLGLTD INEAYVETLK HCFMMPQSLG DATA SEQUENCE VIGGKPNSAH YFIGYVGEEL IYLDPATTQP AVEPXXXXXI PDESFHCQHP DATA SEQUENCE PCRMSIAELD PSIAVGFFCK TEDDFNDWCQ QVKKLXXXXX ALPMFELVEQ 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.008 0.000 1.109 5 T CA 0.000 62.116 62.100 0.026 0.000 1.349 5 T CB 0.000 68.891 68.868 0.038 0.000 0.612 6 L N 2.416 123.643 121.223 0.007 0.000 2.397 6 L HA 0.554 4.961 4.340 0.111 0.000 0.271 6 L C 0.483 177.303 176.870 -0.083 0.000 1.148 6 L CA -0.622 54.138 54.840 -0.133 0.000 0.825 6 L CB 1.247 43.093 42.059 -0.354 0.000 1.117 6 L HN 0.738 nan 8.230 nan 0.000 0.456 7 T N 1.872 116.331 114.554 -0.159 0.000 2.772 7 T HA 0.449 4.866 4.350 0.111 0.000 0.288 7 T C -0.679 173.965 174.700 -0.094 0.000 0.994 7 T CA -0.356 61.732 62.100 -0.021 0.000 0.951 7 T CB 0.259 69.118 68.868 -0.015 0.000 0.933 7 T HN 0.121 nan 8.240 nan 0.000 0.447 8 Y N 1.158 121.457 120.300 -0.001 0.000 2.403 8 Y HA 0.327 4.932 4.550 0.092 0.000 0.323 8 Y C 0.932 176.832 175.900 0.001 0.000 1.226 8 Y CA -1.504 56.597 58.100 0.002 0.000 1.235 8 Y CB 0.630 39.094 38.460 0.006 0.000 1.248 8 Y HN 0.467 nan 8.280 nan 0.000 0.489 9 D N 1.573 122.069 120.400 0.160 0.000 2.517 9 D HA 0.022 4.728 4.640 0.111 0.000 0.220 9 D C -0.624 175.739 176.300 0.105 0.000 1.158 9 D CA 0.005 54.058 54.000 0.089 0.000 0.992 9 D CB -0.127 40.703 40.800 0.050 0.000 1.058 9 D HN 0.522 nan 8.370 nan 0.000 0.516 10 T N 4.711 119.325 114.554 0.100 0.000 2.759 10 T HA 0.060 4.477 4.350 0.111 0.000 0.273 10 T C 1.017 175.759 174.700 0.070 0.000 0.938 10 T CA -0.215 61.929 62.100 0.074 0.000 1.197 10 T CB 0.008 68.901 68.868 0.043 0.000 0.887 10 T HN 0.271 nan 8.240 nan 0.000 0.540 11 L N 3.618 124.906 121.223 0.108 0.000 2.617 11 L HA 0.227 4.633 4.340 0.111 0.000 0.282 11 L C 1.535 178.543 176.870 0.230 0.000 1.174 11 L CA -0.541 54.391 54.840 0.154 0.000 1.016 11 L CB -0.863 41.382 42.059 0.310 0.000 1.337 11 L HN 0.700 nan 8.230 nan 0.000 0.460 12 R N 1.919 122.496 120.500 0.127 0.000 2.817 12 R HA 0.195 4.602 4.340 0.111 0.000 0.264 12 R C 1.318 177.744 176.300 0.209 0.000 1.009 12 R CA 0.901 57.067 56.100 0.110 0.000 1.133 12 R CB -0.948 29.381 30.300 0.047 0.000 1.013 12 R HN 0.483 nan 8.270 nan 0.000 0.453 13 F N 0.251 120.265 119.950 0.108 0.000 2.015 13 F HA 0.047 4.641 4.527 0.111 0.000 0.297 13 F C 2.647 178.552 175.800 0.174 0.000 1.141 13 F CA 2.610 60.657 58.000 0.079 0.000 1.192 13 F CB -1.291 37.697 39.000 -0.019 0.000 0.957 13 F HN 1.070 nan 8.300 nan 0.000 0.491 14 A N -0.741 122.140 122.820 0.102 0.000 2.265 14 A HA 0.181 4.568 4.320 0.111 0.000 0.213 14 A C 1.633 179.286 177.584 0.116 0.000 1.255 14 A CA 0.921 53.019 52.037 0.101 0.000 0.862 14 A CB -1.150 17.867 19.000 0.029 0.000 0.852 14 A HN 0.801 nan 8.150 nan 0.000 0.484 15 E N -0.992 119.296 120.200 0.145 0.000 2.371 15 E HA -0.032 4.384 4.350 0.111 0.000 0.194 15 E C 0.394 176.890 176.600 -0.173 0.000 1.012 15 E CA 0.639 57.005 56.400 -0.056 0.000 0.860 15 E CB -0.074 29.518 29.700 -0.180 0.000 0.811 15 E HN 0.663 nan 8.360 nan 0.000 0.502 16 F N 1.031 120.971 119.950 -0.018 0.000 2.765 16 F HA 0.202 4.729 4.527 0.000 0.000 0.302 16 F C 1.094 176.867 175.800 -0.045 0.000 1.111 16 F CA 0.458 58.442 58.000 -0.028 0.000 1.359 16 F CB -0.557 38.426 39.000 -0.028 0.000 1.097 16 F HN -0.088 nan 8.300 nan 0.000 0.577 17 E N 1.203 121.478 120.200 0.125 0.000 2.415 17 E HA 0.091 4.507 4.350 0.111 0.000 0.263 17 E C 0.218 176.797 176.600 -0.035 0.000 0.995 17 E CA 0.242 56.681 56.400 0.066 0.000 0.915 17 E CB -0.304 29.545 29.700 0.249 0.000 0.951 17 E HN 0.467 nan 8.360 nan 0.000 0.449 18 D N 0.207 120.462 120.400 -0.241 0.000 2.463 18 D HA 0.142 4.849 4.640 0.111 0.000 0.224 18 D C -0.701 175.432 176.300 -0.278 0.000 1.174 18 D CA -0.708 53.162 54.000 -0.216 0.000 0.829 18 D CB -0.600 40.070 40.800 -0.217 0.000 0.993 18 D HN 0.362 nan 8.370 nan 0.000 0.497 19 F N 2.398 122.316 119.950 -0.053 0.000 2.602 19 F HA 0.174 4.763 4.527 0.104 0.000 0.367 19 F C -0.835 174.935 175.800 -0.050 0.000 1.126 19 F CA -1.352 56.610 58.000 -0.064 0.000 1.321 19 F CB -0.079 38.867 39.000 -0.091 0.000 1.094 19 F HN -0.033 nan 8.300 nan 0.000 0.594 20 P HA 0.108 nan 4.420 nan 0.000 0.271 20 P C 0.097 177.442 177.300 0.075 0.000 1.233 20 P CA 0.087 63.235 63.100 0.080 0.000 0.789 20 P CB 0.532 32.275 31.700 0.072 0.000 0.951 21 E N 0.072 120.306 120.200 0.056 0.000 2.435 21 E HA 0.001 4.418 4.350 0.111 0.000 0.195 21 E C 0.919 177.545 176.600 0.042 0.000 1.029 21 E CA 0.772 57.208 56.400 0.061 0.000 0.865 21 E CB -0.957 28.788 29.700 0.075 0.000 0.833 21 E HN 0.649 nan 8.360 nan 0.000 0.510 22 T N -0.368 114.199 114.554 0.022 0.000 3.162 22 T HA 0.552 4.969 4.350 0.111 0.000 0.316 22 T C 0.727 175.396 174.700 -0.051 0.000 1.182 22 T CA 0.179 62.288 62.100 0.016 0.000 1.015 22 T CB 0.397 69.286 68.868 0.035 0.000 1.089 22 T HN 0.396 nan 8.240 nan 0.000 0.646 23 S N 3.701 119.314 115.700 -0.145 0.000 2.965 23 S HA 0.065 4.602 4.470 0.111 0.000 0.322 23 S C 0.688 175.177 174.600 -0.185 0.000 1.010 23 S CA 0.170 58.152 58.200 -0.363 0.000 1.797 23 S CB -0.355 62.353 63.200 -0.820 0.000 1.410 23 S HN 0.644 nan 8.310 nan 0.000 0.640 24 E N 2.674 122.791 120.200 -0.139 0.000 2.227 24 E HA 0.478 4.894 4.350 0.111 0.000 0.268 24 E C -2.284 174.230 176.600 -0.143 0.000 0.990 24 E CA -1.884 54.482 56.400 -0.057 0.000 0.856 24 E CB 1.094 30.807 29.700 0.021 0.000 1.159 24 E HN 0.389 nan 8.360 nan 0.000 0.401 25 P HA 0.062 nan 4.420 nan 0.000 0.271 25 P C -0.416 176.693 177.300 -0.317 0.000 1.244 25 P CA -0.222 62.726 63.100 -0.254 0.000 0.793 25 P CB 0.614 32.154 31.700 -0.268 0.000 0.984 26 V N 1.201 120.867 119.914 -0.414 0.000 2.378 26 V HA 0.213 4.399 4.120 0.111 0.000 0.288 26 V C -0.514 175.344 176.094 -0.392 0.000 1.016 26 V CA -0.310 61.766 62.300 -0.373 0.000 0.840 26 V CB 0.700 32.296 31.823 -0.379 0.000 0.994 26 V HN 0.531 nan 8.190 nan 0.000 0.431 27 W N 5.739 126.786 121.300 -0.421 0.000 2.433 27 W HA 0.694 5.422 4.660 0.114 0.000 0.315 27 W C -0.387 176.057 176.519 -0.126 0.000 1.087 27 W CA -0.541 56.632 57.345 -0.288 0.000 1.205 27 W CB 1.355 30.568 29.460 -0.411 0.000 1.288 27 W HN 0.253 nan 8.180 nan 0.000 0.504 28 I N 5.665 126.397 120.570 0.269 0.000 2.468 28 I HA 0.146 4.382 4.170 0.111 0.000 0.284 28 I C 0.028 176.337 176.117 0.321 0.000 1.038 28 I CA -1.190 60.262 61.300 0.253 0.000 1.083 28 I CB 1.110 39.255 38.000 0.242 0.000 1.223 28 I HN 0.481 nan 8.210 nan 0.000 0.443 29 L N 6.974 128.415 121.223 0.364 0.000 3.879 29 L HA -0.310 4.097 4.340 0.111 0.000 0.481 29 L C 1.262 178.347 176.870 0.358 0.000 1.232 29 L CA 0.901 55.956 54.840 0.359 0.000 0.736 29 L CB -1.737 40.489 42.059 0.278 0.000 1.511 29 L HN 1.092 nan 8.230 nan 0.000 0.830 30 G N -1.180 107.889 108.800 0.448 0.000 2.179 30 G HA2 -0.274 3.753 3.960 0.111 0.000 0.260 30 G HA3 -0.274 3.753 3.960 0.111 0.000 0.260 30 G C 0.304 175.474 174.900 0.450 0.000 0.977 30 G CA 0.237 45.608 45.100 0.453 0.000 0.641 30 G HN 0.347 nan 8.290 nan 0.000 0.533 31 R N 0.344 121.010 120.500 0.276 0.000 2.445 31 R HA 0.561 4.967 4.340 0.111 0.000 0.308 31 R C -0.140 175.748 176.300 -0.686 0.000 0.961 31 R CA -0.780 55.202 56.100 -0.197 0.000 0.862 31 R CB 1.630 31.759 30.300 -0.284 0.000 1.144 31 R HN 0.379 nan 8.270 nan 0.000 0.447 32 K N 3.117 122.791 120.400 -1.210 0.000 2.206 32 K HA 0.375 4.761 4.320 0.111 0.000 0.264 32 K C -1.174 174.749 176.600 -1.127 0.000 0.967 32 K CA -0.348 54.987 56.287 -1.588 0.000 0.844 32 K CB 0.809 32.147 32.500 -1.937 0.000 1.099 32 K HN 0.427 nan 8.250 nan 0.000 0.441 33 Y N 0.373 120.323 120.300 -0.583 0.000 2.570 33 Y HA 0.266 4.887 4.550 0.117 0.000 0.345 33 Y C 0.128 175.801 175.900 -0.378 0.000 1.014 33 Y CA -0.985 56.880 58.100 -0.392 0.000 1.063 33 Y CB 2.275 40.537 38.460 -0.330 0.000 1.272 33 Y HN 0.481 nan 8.280 nan 0.000 0.477 34 S N 1.628 117.266 115.700 -0.103 0.000 2.438 34 S HA 0.187 4.724 4.470 0.111 0.000 0.293 34 S C 0.717 175.192 174.600 -0.209 0.000 1.141 34 S CA -0.534 57.573 58.200 -0.155 0.000 1.080 34 S CB 0.277 63.449 63.200 -0.046 0.000 0.978 34 S HN 0.667 nan 8.310 nan 0.000 0.479 35 I N 5.876 126.216 120.570 -0.383 0.000 2.700 35 I HA 0.029 4.265 4.170 0.111 0.000 0.261 35 I C 1.026 176.982 176.117 -0.268 0.000 1.219 35 I CA 1.284 62.316 61.300 -0.447 0.000 1.463 35 I CB -0.508 37.145 38.000 -0.579 0.000 1.092 35 I HN 0.814 nan 8.210 nan 0.000 0.452 36 F N -0.115 119.775 119.950 -0.100 0.000 2.179 36 F HA -0.108 4.483 4.527 0.107 0.000 0.292 36 F C 2.382 178.145 175.800 -0.062 0.000 1.089 36 F CA 1.269 59.229 58.000 -0.066 0.000 1.295 36 F CB -0.473 38.496 39.000 -0.053 0.000 1.041 36 F HN 0.162 nan 8.300 nan 0.000 0.487 37 T N -3.603 111.034 114.554 0.138 0.000 2.985 37 T HA 0.158 4.575 4.350 0.111 0.000 0.254 37 T C 0.661 175.362 174.700 0.003 0.000 1.021 37 T CA 0.006 62.139 62.100 0.055 0.000 0.957 37 T CB -0.020 68.876 68.868 0.046 0.000 1.047 37 T HN 0.144 nan 8.240 nan 0.000 0.511 38 E N 0.824 121.008 120.200 -0.028 0.000 2.815 38 E HA 0.343 4.759 4.350 0.111 0.000 0.211 38 E C 1.618 178.126 176.600 -0.154 0.000 1.004 38 E CA -0.193 56.171 56.400 -0.061 0.000 1.173 38 E CB 0.595 30.303 29.700 0.014 0.000 1.163 38 E HN 0.540 nan 8.360 nan 0.000 0.449 39 K N 0.725 121.053 120.400 -0.120 0.000 2.057 39 K HA -0.194 4.193 4.320 0.111 0.000 0.207 39 K C 1.521 178.039 176.600 -0.137 0.000 1.049 39 K CA 1.749 57.958 56.287 -0.131 0.000 0.931 39 K CB -0.501 31.973 32.500 -0.042 0.000 0.714 39 K HN 0.002 nan 8.250 nan 0.000 0.440 40 D N 0.430 120.765 120.400 -0.109 0.000 2.104 40 D HA -0.114 4.593 4.640 0.111 0.000 0.194 40 D C 2.052 178.243 176.300 -0.180 0.000 0.994 40 D CA 1.610 55.543 54.000 -0.112 0.000 0.830 40 D CB -0.181 40.570 40.800 -0.082 0.000 0.959 40 D HN 0.636 nan 8.370 nan 0.000 0.452 41 E N 0.171 120.236 120.200 -0.225 0.000 2.077 41 E HA -0.078 4.338 4.350 0.111 0.000 0.193 41 E C 2.290 178.507 176.600 -0.638 0.000 0.989 41 E CA 0.390 56.592 56.400 -0.331 0.000 0.800 41 E CB -0.137 29.432 29.700 -0.218 0.000 0.746 41 E HN 0.347 nan 8.360 nan 0.000 0.452 42 I N 0.342 120.472 120.570 -0.733 0.000 2.142 42 I HA -0.291 3.946 4.170 0.111 0.000 0.240 42 I C 2.138 178.025 176.117 -0.383 0.000 1.078 42 I CA 1.126 61.973 61.300 -0.755 0.000 1.343 42 I CB -0.315 37.349 38.000 -0.560 0.000 1.046 42 I HN 0.100 nan 8.210 nan 0.000 0.405 43 L N -0.111 120.972 121.223 -0.233 0.000 2.083 43 L HA -0.212 4.195 4.340 0.111 0.000 0.209 43 L C 2.753 179.534 176.870 -0.148 0.000 1.083 43 L CA 1.363 56.120 54.840 -0.137 0.000 0.752 43 L CB -0.587 41.425 42.059 -0.078 0.000 0.899 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 S N -0.284 115.310 115.700 -0.177 0.000 2.355 44 S HA -0.236 4.301 4.470 0.111 0.000 0.222 44 S C 1.819 176.333 174.600 -0.143 0.000 1.031 44 S CA 1.678 59.786 58.200 -0.155 0.000 0.993 44 S CB -0.199 62.897 63.200 -0.174 0.000 0.859 44 S HN 0.425 nan 8.310 nan 0.000 0.453 45 D N 0.482 120.777 120.400 -0.175 0.000 2.117 45 D HA -0.075 4.632 4.640 0.111 0.000 0.197 45 D C 1.989 178.256 176.300 -0.055 0.000 0.987 45 D CA 1.310 55.253 54.000 -0.095 0.000 0.829 45 D CB -0.436 40.312 40.800 -0.086 0.000 0.961 45 D HN 0.319 nan 8.370 nan 0.000 0.460 46 V N 0.963 120.818 119.914 -0.099 0.000 2.295 46 V HA -0.193 3.994 4.120 0.111 0.000 0.246 46 V C 2.598 178.641 176.094 -0.085 0.000 1.049 46 V CA 1.856 64.101 62.300 -0.092 0.000 1.024 46 V CB -0.931 30.818 31.823 -0.125 0.000 0.648 46 V HN 0.269 nan 8.190 nan 0.000 0.447 47 A N -0.602 122.169 122.820 -0.082 0.000 2.019 47 A HA -0.169 4.218 4.320 0.111 0.000 0.219 47 A C 2.424 180.062 177.584 0.091 0.000 1.164 47 A CA 1.960 53.974 52.037 -0.039 0.000 0.644 47 A CB -0.531 18.462 19.000 -0.011 0.000 0.805 47 A HN 0.503 nan 8.150 nan 0.000 0.449 48 S N -0.119 115.621 115.700 0.065 0.000 2.428 48 S HA 0.006 4.543 4.470 0.111 0.000 0.230 48 S C 0.924 175.711 174.600 0.313 0.000 1.014 48 S CA 0.161 58.419 58.200 0.097 0.000 0.957 48 S CB -0.155 62.947 63.200 -0.163 0.000 0.784 48 S HN 0.477 nan 8.310 nan 0.000 0.499 49 R N 1.569 122.187 120.500 0.197 0.000 2.623 49 R HA 0.143 4.550 4.340 0.111 0.000 0.271 49 R C -0.165 176.167 176.300 0.053 0.000 1.043 49 R CA -0.034 56.178 56.100 0.186 0.000 1.083 49 R CB -0.347 30.034 30.300 0.135 0.000 0.974 49 R HN 0.315 nan 8.270 nan 0.000 0.436 50 L N 3.208 124.400 121.223 -0.052 0.000 2.433 50 L HA 0.066 4.473 4.340 0.111 0.000 0.275 50 L C 0.027 176.558 176.870 -0.566 0.000 1.128 50 L CA -0.145 54.426 54.840 -0.448 0.000 0.875 50 L CB 0.200 41.959 42.059 -0.499 0.000 1.171 50 L HN 0.476 nan 8.230 nan 0.000 0.463 51 W N 6.532 127.349 121.300 -0.804 0.000 2.391 51 W HA 0.457 5.186 4.660 0.115 0.000 0.311 51 W C -1.411 174.694 176.519 -0.691 0.000 1.087 51 W CA -1.201 55.801 57.345 -0.571 0.000 1.209 51 W CB 0.714 29.976 29.460 -0.330 0.000 1.273 51 W HN 0.134 nan 8.180 nan 0.000 0.482 52 F N 5.741 125.607 119.950 -0.140 0.000 2.477 52 F HA 0.415 5.011 4.527 0.114 0.000 0.335 52 F C 0.901 176.424 175.800 -0.463 0.000 1.130 52 F CA -0.784 57.065 58.000 -0.252 0.000 0.948 52 F CB 1.672 40.609 39.000 -0.105 0.000 1.154 52 F HN 0.276 nan 8.300 nan 0.000 0.439 53 T N -1.134 113.150 114.554 -0.451 0.000 2.870 53 T HA 0.500 4.917 4.350 0.111 0.000 0.277 53 T C -0.360 174.206 174.700 -0.224 0.000 1.000 53 T CA -0.756 61.046 62.100 -0.497 0.000 0.982 53 T CB 0.830 69.265 68.868 -0.721 0.000 1.249 53 T HN 0.386 nan 8.240 nan 0.000 0.589 54 Y N 0.646 120.819 120.300 -0.212 0.000 2.550 54 Y HA 0.375 4.992 4.550 0.112 0.000 0.343 54 Y C 1.425 177.248 175.900 -0.128 0.000 1.245 54 Y CA -0.814 57.178 58.100 -0.179 0.000 1.462 54 Y CB 0.592 38.946 38.460 -0.177 0.000 1.340 54 Y HN 0.237 nan 8.280 nan 0.000 0.604 55 R N 1.957 122.545 120.500 0.146 0.000 2.795 55 R HA 0.410 4.817 4.340 0.111 0.000 0.275 55 R C -1.273 175.048 176.300 0.035 0.000 0.981 55 R CA -1.181 55.003 56.100 0.140 0.000 0.917 55 R CB 2.406 32.888 30.300 0.303 0.000 1.202 55 R HN 0.697 nan 8.270 nan 0.000 0.469 56 K N 0.360 120.723 120.400 -0.062 0.000 2.435 56 K HA 0.467 4.854 4.320 0.111 0.000 0.251 56 K C -0.317 176.155 176.600 -0.214 0.000 0.954 56 K CA -0.793 55.350 56.287 -0.240 0.000 0.820 56 K CB 1.497 33.902 32.500 -0.158 0.000 1.292 56 K HN 0.425 nan 8.250 nan 0.000 0.436 57 N N 0.104 118.607 118.700 -0.329 0.000 2.815 57 N HA -0.152 4.655 4.740 0.111 0.000 0.249 57 N C -0.862 174.615 175.510 -0.055 0.000 1.114 57 N CA 1.151 54.096 53.050 -0.175 0.000 0.717 57 N CB -1.711 36.734 38.487 -0.069 0.000 1.074 57 N HN 0.617 nan 8.380 nan 0.000 0.555 58 F N -0.805 119.185 119.950 0.067 0.000 2.375 58 F HA 0.791 5.384 4.527 0.110 0.000 0.317 58 F C -2.016 173.873 175.800 0.149 0.000 1.124 58 F CA -3.091 54.980 58.000 0.119 0.000 1.050 58 F CB -0.900 38.214 39.000 0.189 0.000 1.314 58 F HN -0.268 nan 8.300 nan 0.000 0.511 59 P HA 0.125 nan 4.420 nan 0.000 0.264 59 P C -0.736 176.883 177.300 0.531 0.000 1.183 59 P CA 0.157 63.490 63.100 0.389 0.000 0.763 59 P CB 0.262 32.086 31.700 0.206 0.000 0.807 60 A N 4.871 127.857 122.820 0.278 0.000 2.545 60 A HA 0.047 4.434 4.320 0.111 0.000 0.253 60 A C 0.523 178.260 177.584 0.256 0.000 1.074 60 A CA -0.014 52.157 52.037 0.223 0.000 0.760 60 A CB -0.847 18.220 19.000 0.111 0.000 1.005 60 A HN 0.510 nan 8.150 nan 0.000 0.506 61 I N 2.154 122.869 120.570 0.241 0.000 2.683 61 I HA 0.190 4.427 4.170 0.111 0.000 0.286 61 I C 1.589 177.773 176.117 0.112 0.000 1.175 61 I CA 1.468 62.868 61.300 0.168 0.000 1.429 61 I CB 0.274 38.312 38.000 0.063 0.000 1.371 61 I HN 1.033 nan 8.210 nan 0.000 0.569 62 G N 4.319 113.181 108.800 0.103 0.000 2.166 62 G HA2 -0.234 3.793 3.960 0.111 0.000 0.260 62 G HA3 -0.234 3.793 3.960 0.111 0.000 0.260 62 G C 1.057 175.984 174.900 0.046 0.000 0.986 62 G CA 0.479 45.611 45.100 0.052 0.000 0.683 62 G HN 1.549 nan 8.290 nan 0.000 0.527 63 G N -1.860 106.982 108.800 0.070 0.000 2.396 63 G HA2 -0.106 3.920 3.960 0.111 0.000 0.242 63 G HA3 -0.106 3.920 3.960 0.111 0.000 0.242 63 G C 1.359 176.285 174.900 0.044 0.000 1.069 63 G CA 1.954 47.086 45.100 0.052 0.000 0.633 63 G HN 2.337 nan 8.290 nan 0.000 0.517 64 T N -1.610 112.965 114.554 0.035 0.000 3.111 64 T HA 0.611 5.028 4.350 0.111 0.000 0.284 64 T C 1.208 175.920 174.700 0.019 0.000 0.983 64 T CA 1.020 63.133 62.100 0.022 0.000 0.900 64 T CB 0.885 69.758 68.868 0.008 0.000 1.132 64 T HN 1.417 nan 8.240 nan 0.000 0.531 65 G N 2.035 110.856 108.800 0.035 0.000 2.543 65 G HA2 0.634 4.661 3.960 0.111 0.000 0.267 65 G HA3 0.634 4.661 3.960 0.111 0.000 0.267 65 G C -2.700 172.234 174.900 0.058 0.000 1.406 65 G CA -1.770 43.346 45.100 0.025 0.000 1.048 65 G HN 0.164 nan 8.290 nan 0.000 0.548 66 P HA 0.132 nan 4.420 nan 0.000 0.267 66 P C 0.609 177.988 177.300 0.131 0.000 1.200 66 P CA 0.399 63.579 63.100 0.135 0.000 0.772 66 P CB 0.738 32.618 31.700 0.299 0.000 0.855 67 T N -2.746 111.737 114.554 -0.118 0.000 3.129 67 T HA 0.342 4.758 4.350 0.111 0.000 0.267 67 T C 0.262 174.160 174.700 -1.336 0.000 1.018 67 T CA -0.251 61.558 62.100 -0.486 0.000 0.903 67 T CB -0.175 68.540 68.868 -0.255 0.000 1.067 67 T HN 0.359 nan 8.240 nan 0.000 0.549 68 S N 1.293 116.486 115.700 -0.845 0.000 2.537 68 S HA 0.397 4.934 4.470 0.111 0.000 0.271 68 S C -1.148 173.388 174.600 -0.106 0.000 1.148 68 S CA -0.530 57.272 58.200 -0.663 0.000 0.868 68 S CB 1.551 64.526 63.200 -0.376 0.000 1.115 68 S HN 0.364 nan 8.310 nan 0.000 0.461 69 D N 1.748 122.009 120.400 -0.232 0.000 2.402 69 D HA 0.109 4.815 4.640 0.111 0.000 0.216 69 D C 0.086 175.642 176.300 -1.240 0.000 1.128 69 D CA -0.089 53.266 54.000 -1.075 0.000 0.833 69 D CB -0.196 39.924 40.800 -1.134 0.000 0.971 69 D HN 0.407 nan 8.370 nan 0.000 0.503 70 T N 0.454 114.474 114.554 -0.890 0.000 2.905 70 T HA 0.363 4.780 4.350 0.111 0.000 0.299 70 T C 1.504 175.651 174.700 -0.922 0.000 1.024 70 T CA 1.361 62.668 62.100 -1.322 0.000 1.151 70 T CB 0.882 69.375 68.868 -0.625 0.000 0.987 70 T HN 0.492 nan 8.240 nan 0.000 0.535 71 G N 2.783 110.975 108.800 -1.013 0.000 2.284 71 G HA2 -0.235 3.791 3.960 0.111 0.000 0.247 71 G HA3 -0.235 3.791 3.960 0.111 0.000 0.247 71 G C 0.802 175.775 174.900 0.122 0.000 1.012 71 G CA 0.553 45.540 45.100 -0.187 0.000 0.618 71 G HN 0.878 nan 8.290 nan 0.000 0.521 72 W N -0.923 120.344 121.300 -0.055 0.000 2.520 72 W HA 0.465 5.193 4.660 0.113 0.000 0.272 72 W C 1.331 177.840 176.519 -0.016 0.000 0.984 72 W CA 0.663 58.057 57.345 0.082 0.000 1.314 72 W CB -0.250 29.352 29.460 0.236 0.000 0.945 72 W HN 0.573 nan 8.180 nan 0.000 0.596 73 G N 2.249 110.754 108.800 -0.493 0.000 3.141 73 G HA2 -0.053 3.974 3.960 0.111 0.000 0.218 73 G HA3 -0.053 3.974 3.960 0.111 0.000 0.218 73 G C 1.400 176.219 174.900 -0.135 0.000 1.170 73 G CA 0.985 45.852 45.100 -0.389 0.000 0.769 73 G HN 0.358 nan 8.290 nan 0.000 0.546 74 C N -0.552 118.729 119.300 -0.032 0.000 2.398 74 C HA -0.129 4.397 4.460 0.111 0.000 0.276 74 C C 2.535 177.428 174.990 -0.162 0.000 1.222 74 C CA 1.494 60.413 59.018 -0.166 0.000 1.746 74 C CB -0.804 26.803 27.740 -0.221 0.000 2.039 74 C HN 0.357 nan 8.230 nan 0.000 0.470 75 M N 0.818 120.329 119.600 -0.149 0.000 2.229 75 M HA 0.128 4.675 4.480 0.111 0.000 0.264 75 M C 1.813 178.062 176.300 -0.086 0.000 1.063 75 M CA 1.553 56.806 55.300 -0.078 0.000 1.114 75 M CB -0.872 31.732 32.600 0.007 0.000 1.387 75 M HN 0.360 nan 8.290 nan 0.000 0.420 76 L N -0.236 120.882 121.223 -0.175 0.000 2.083 76 L HA -0.131 4.276 4.340 0.111 0.000 0.209 76 L C 2.440 179.243 176.870 -0.111 0.000 1.083 76 L CA 1.446 56.170 54.840 -0.194 0.000 0.752 76 L CB -1.064 40.829 42.059 -0.278 0.000 0.899 76 L HN 0.206 nan 8.230 nan 0.000 0.433 77 R N -1.023 119.411 120.500 -0.109 0.000 2.075 77 R HA -0.064 4.342 4.340 0.111 0.000 0.232 77 R C 2.352 178.647 176.300 -0.009 0.000 1.126 77 R CA 1.461 57.527 56.100 -0.056 0.000 0.963 77 R CB -1.521 28.721 30.300 -0.096 0.000 0.858 77 R HN 0.368 nan 8.270 nan 0.000 0.435 78 C N -0.303 118.980 119.300 -0.029 0.000 2.440 78 C HA -0.012 4.515 4.460 0.111 0.000 0.278 78 C C 2.737 177.680 174.990 -0.078 0.000 1.295 78 C CA 0.763 59.774 59.018 -0.012 0.000 1.738 78 C CB -1.387 26.368 27.740 0.025 0.000 1.987 78 C HN 0.630 nan 8.230 nan 0.000 0.492 79 G N -0.377 108.399 108.800 -0.040 0.000 2.418 79 G HA2 -0.229 3.797 3.960 0.111 0.000 0.217 79 G HA3 -0.229 3.797 3.960 0.111 0.000 0.217 79 G C 1.570 176.458 174.900 -0.021 0.000 1.158 79 G CA 0.583 45.668 45.100 -0.025 0.000 0.771 79 G HN 0.662 nan 8.290 nan 0.000 0.545 80 Q N -0.541 119.252 119.800 -0.013 0.000 2.061 80 Q HA -0.046 4.361 4.340 0.111 0.000 0.204 80 Q C 2.739 178.677 176.000 -0.103 0.000 0.984 80 Q CA 1.351 57.151 55.803 -0.006 0.000 0.846 80 Q CB -0.228 28.417 28.738 -0.155 0.000 0.902 80 Q HN 0.475 nan 8.270 nan 0.000 0.421 81 M N -0.058 119.527 119.600 -0.025 0.000 2.086 81 M HA -0.184 4.363 4.480 0.111 0.000 0.261 81 M C 2.328 178.286 176.300 -0.569 0.000 1.067 81 M CA 1.343 56.526 55.300 -0.195 0.000 1.116 81 M CB -0.318 32.166 32.600 -0.194 0.000 1.348 81 M HN 0.279 nan 8.290 nan 0.000 0.407 82 I N -0.442 119.666 120.570 -0.771 0.000 2.394 82 I HA -0.281 3.956 4.170 0.111 0.000 0.251 82 I C 2.167 178.161 176.117 -0.206 0.000 1.136 82 I CA 1.188 62.121 61.300 -0.611 0.000 1.425 82 I CB -0.022 37.751 38.000 -0.379 0.000 1.079 82 I HN 0.102 nan 8.210 nan 0.000 0.425 83 F N 1.220 121.025 119.950 -0.242 0.000 2.206 83 F HA -0.076 4.518 4.527 0.111 0.000 0.298 83 F C 2.404 178.117 175.800 -0.145 0.000 1.090 83 F CA 1.282 59.182 58.000 -0.166 0.000 1.323 83 F CB -0.372 38.539 39.000 -0.149 0.000 1.028 83 F HN 0.074 nan 8.300 nan 0.000 0.492 84 A N -0.533 122.181 122.820 -0.177 0.000 1.930 84 A HA -0.241 4.146 4.320 0.111 0.000 0.217 84 A C 2.038 179.516 177.584 -0.177 0.000 1.175 84 A CA 1.673 53.526 52.037 -0.307 0.000 0.627 84 A CB -0.814 17.795 19.000 -0.651 0.000 0.815 84 A HN 0.445 nan 8.150 nan 0.000 0.443 85 Q N 0.136 119.841 119.800 -0.158 0.000 2.167 85 Q HA 0.005 4.412 4.340 0.111 0.000 0.202 85 Q C 1.902 177.762 176.000 -0.233 0.000 0.970 85 Q CA 1.986 57.744 55.803 -0.075 0.000 0.855 85 Q CB -0.607 28.182 28.738 0.085 0.000 0.911 85 Q HN 0.536 nan 8.270 nan 0.000 0.438 86 A N -0.200 122.391 122.820 -0.382 0.000 1.898 86 A HA -0.089 4.298 4.320 0.111 0.000 0.216 86 A C 1.928 179.027 177.584 -0.808 0.000 1.181 86 A CA 1.327 52.944 52.037 -0.699 0.000 0.620 86 A CB -0.620 17.964 19.000 -0.692 0.000 0.819 86 A HN 0.412 nan 8.150 nan 0.000 0.442 87 L N -0.547 120.382 121.223 -0.490 0.000 2.141 87 L HA -0.111 4.296 4.340 0.111 0.000 0.209 87 L C 2.506 179.252 176.870 -0.206 0.000 1.094 87 L CA 1.138 55.807 54.840 -0.284 0.000 0.763 87 L CB -0.504 41.598 42.059 0.072 0.000 0.908 87 L HN 0.202 nan 8.230 nan 0.000 0.437 88 V N -1.658 118.147 119.914 -0.182 0.000 2.343 88 V HA -0.335 3.852 4.120 0.111 0.000 0.247 88 V C 2.458 178.458 176.094 -0.156 0.000 1.051 88 V CA 1.851 64.070 62.300 -0.135 0.000 1.036 88 V CB -0.482 31.319 31.823 -0.037 0.000 0.654 88 V HN 0.562 nan 8.190 nan 0.000 0.451 89 C N -0.644 118.482 119.300 -0.291 0.000 2.440 89 C HA -0.073 4.454 4.460 0.111 0.000 0.278 89 C C 2.875 177.699 174.990 -0.276 0.000 1.295 89 C CA 0.725 59.583 59.018 -0.267 0.000 1.738 89 C CB -1.104 26.380 27.740 -0.427 0.000 1.987 89 C HN 0.495 nan 8.230 nan 0.000 0.492 90 R N 0.311 120.451 120.500 -0.600 0.000 2.092 90 R HA -0.079 4.328 4.340 0.111 0.000 0.231 90 R C 1.815 177.897 176.300 -0.363 0.000 1.119 90 R CA 1.628 57.519 56.100 -0.350 0.000 0.970 90 R CB -0.478 29.493 30.300 -0.548 0.000 0.864 90 R HN 0.632 nan 8.270 nan 0.000 0.440 91 H N -0.942 118.020 119.070 -0.179 0.000 2.557 91 H HA 0.151 4.774 4.556 0.111 0.000 0.281 91 H C 1.802 177.098 175.328 -0.054 0.000 0.990 91 H CA 0.671 56.640 56.048 -0.132 0.000 1.278 91 H CB 0.503 30.158 29.762 -0.178 0.000 1.451 91 H HN 0.132 nan 8.280 nan 0.000 0.516 92 L N -0.652 120.584 121.223 0.023 0.000 2.575 92 L HA 0.322 4.729 4.340 0.111 0.000 0.228 92 L C 0.603 177.543 176.870 0.117 0.000 1.075 92 L CA 0.368 55.202 54.840 -0.010 0.000 0.867 92 L CB 0.772 42.629 42.059 -0.337 0.000 1.097 92 L HN 0.271 nan 8.230 nan 0.000 0.485 93 G N 0.749 109.614 108.800 0.108 0.000 2.675 93 G HA2 -0.229 3.798 3.960 0.111 0.000 0.686 93 G HA3 -0.229 3.798 3.960 0.111 0.000 0.686 93 G C -0.017 175.012 174.900 0.216 0.000 1.215 93 G CA -0.118 45.080 45.100 0.163 0.000 0.777 93 G HN 0.120 nan 8.290 nan 0.000 0.638 94 R N 0.148 120.768 120.500 0.199 0.000 2.189 94 R HA 0.009 4.415 4.340 0.111 0.000 0.223 94 R C 1.732 178.166 176.300 0.223 0.000 1.092 94 R CA 2.336 58.564 56.100 0.213 0.000 0.989 94 R CB -0.122 30.297 30.300 0.199 0.000 0.876 94 R HN 0.572 nan 8.270 nan 0.000 0.457 95 D N -1.031 119.494 120.400 0.208 0.000 2.347 95 D HA -0.103 4.603 4.640 0.111 0.000 0.213 95 D C -0.050 176.361 176.300 0.184 0.000 0.985 95 D CA 0.202 54.303 54.000 0.168 0.000 0.879 95 D CB -0.231 40.647 40.800 0.131 0.000 0.919 95 D HN 0.241 nan 8.370 nan 0.000 0.526 96 W N 2.628 123.975 121.300 0.078 0.000 2.193 96 W HA 0.094 4.824 4.660 0.118 0.000 0.338 96 W C 0.038 176.598 176.519 0.069 0.000 1.310 96 W CA 0.012 57.399 57.345 0.071 0.000 1.243 96 W CB 0.549 30.062 29.460 0.090 0.000 1.165 96 W HN -0.337 nan 8.180 nan 0.000 0.566 97 R N 5.052 124.918 120.500 -1.056 0.000 2.673 97 R HA 0.179 4.585 4.340 0.111 0.000 0.281 97 R C -1.580 173.882 176.300 -1.397 0.000 0.991 97 R CA -0.990 54.479 56.100 -1.052 0.000 0.896 97 R CB 1.142 31.159 30.300 -0.472 0.000 1.201 97 R HN 0.755 nan 8.270 nan 0.000 0.457 98 W N 2.332 122.810 121.300 -1.370 0.000 2.313 98 W HA 0.405 5.130 4.660 0.107 0.000 0.328 98 W C -0.707 175.467 176.519 -0.575 0.000 1.197 98 W CA 0.227 57.005 57.345 -0.945 0.000 1.235 98 W CB 1.336 30.291 29.460 -0.842 0.000 1.158 98 W HN 0.341 nan 8.180 nan 0.000 0.578 99 T N 4.940 118.706 114.554 -1.313 0.000 2.928 99 T HA 0.034 4.450 4.350 0.111 0.000 0.296 99 T C 0.582 174.309 174.700 -1.622 0.000 1.000 99 T CA -0.591 60.809 62.100 -1.166 0.000 0.989 99 T CB 1.811 70.304 68.868 -0.625 0.000 1.005 99 T HN 0.680 nan 8.240 nan 0.000 0.442 100 Q N 2.253 121.137 119.800 -1.526 0.000 2.152 100 Q HA -0.212 4.195 4.340 0.111 0.000 0.206 100 Q C 2.170 177.898 176.000 -0.454 0.000 0.985 100 Q CA 2.050 57.255 55.803 -0.997 0.000 0.863 100 Q CB 0.049 28.519 28.738 -0.446 0.000 0.904 100 Q HN 0.691 nan 8.270 nan 0.000 0.422 101 R N -0.271 120.001 120.500 -0.381 0.000 2.397 101 R HA 0.252 4.658 4.340 0.111 0.000 0.241 101 R C 0.748 176.941 176.300 -0.178 0.000 0.914 101 R CA 0.807 56.785 56.100 -0.204 0.000 1.071 101 R CB -0.521 29.687 30.300 -0.154 0.000 1.116 101 R HN 0.270 nan 8.270 nan 0.000 0.524 102 K N 1.607 121.849 120.400 -0.263 0.000 2.205 102 K HA 0.517 4.904 4.320 0.111 0.000 0.279 102 K C -0.129 176.414 176.600 -0.094 0.000 1.027 102 K CA -0.894 55.286 56.287 -0.178 0.000 0.932 102 K CB 0.533 32.898 32.500 -0.225 0.000 1.032 102 K HN 0.344 nan 8.250 nan 0.000 0.466 103 R N 2.671 123.172 120.500 0.001 0.000 2.421 103 R HA 0.036 4.443 4.340 0.111 0.000 0.305 103 R C -0.451 175.933 176.300 0.139 0.000 1.039 103 R CA 0.074 56.238 56.100 0.107 0.000 1.003 103 R CB 0.441 30.800 30.300 0.099 0.000 0.959 103 R HN 0.801 nan 8.270 nan 0.000 0.427 104 Q N 4.108 124.059 119.800 0.252 0.000 2.221 104 Q HA 0.408 4.815 4.340 0.111 0.000 0.242 104 Q C -1.999 174.205 176.000 0.340 0.000 0.940 104 Q CA -2.197 53.739 55.803 0.221 0.000 0.896 104 Q CB 0.392 29.101 28.738 -0.050 0.000 1.226 104 Q HN 0.394 nan 8.270 nan 0.000 0.463 105 P HA -0.010 nan 4.420 nan 0.000 0.267 105 P C 0.012 177.517 177.300 0.342 0.000 1.200 105 P CA 0.036 63.293 63.100 0.260 0.000 0.772 105 P CB 0.549 32.363 31.700 0.189 0.000 0.855 106 D N 0.434 121.011 120.400 0.295 0.000 2.221 106 D HA -0.146 4.560 4.640 0.111 0.000 0.204 106 D C 1.790 178.228 176.300 0.230 0.000 0.982 106 D CA 1.659 55.838 54.000 0.300 0.000 0.857 106 D CB -0.421 40.475 40.800 0.160 0.000 0.934 106 D HN 0.388 nan 8.370 nan 0.000 0.475 107 S N -0.548 115.271 115.700 0.197 0.000 2.419 107 S HA -0.227 4.309 4.470 0.111 0.000 0.233 107 S C 2.086 176.776 174.600 0.149 0.000 1.016 107 S CA 0.574 58.895 58.200 0.203 0.000 0.974 107 S CB -0.685 62.655 63.200 0.233 0.000 0.786 107 S HN 0.417 nan 8.310 nan 0.000 0.492 108 Y N 1.876 122.148 120.300 -0.047 0.000 2.163 108 Y HA 0.035 4.652 4.550 0.113 0.000 0.288 108 Y C 1.686 177.468 175.900 -0.197 0.000 1.136 108 Y CA 1.076 59.031 58.100 -0.241 0.000 1.147 108 Y CB -0.751 37.498 38.460 -0.353 0.000 0.987 108 Y HN 0.241 nan 8.280 nan 0.000 0.509 109 F N -0.204 119.673 119.950 -0.122 0.000 2.365 109 F HA -0.150 4.444 4.527 0.110 0.000 0.300 109 F C 2.536 178.204 175.800 -0.220 0.000 1.090 109 F CA 1.396 59.256 58.000 -0.234 0.000 1.408 109 F CB -0.433 38.551 39.000 -0.027 0.000 1.060 109 F HN -0.005 nan 8.300 nan 0.000 0.534 110 S N -0.350 115.316 115.700 -0.057 0.000 2.387 110 S HA -0.104 4.433 4.470 0.111 0.000 0.226 110 S C 2.255 176.827 174.600 -0.045 0.000 1.026 110 S CA 0.911 58.959 58.200 -0.255 0.000 0.972 110 S CB -0.318 62.446 63.200 -0.728 0.000 0.814 110 S HN 0.121 nan 8.310 nan 0.000 0.477 111 V N 1.877 121.871 119.914 0.132 0.000 2.307 111 V HA -0.105 4.082 4.120 0.111 0.000 0.245 111 V C 2.254 178.490 176.094 0.236 0.000 1.045 111 V CA 1.411 63.894 62.300 0.305 0.000 1.024 111 V CB -0.622 31.317 31.823 0.193 0.000 0.651 111 V HN 0.368 nan 8.190 nan 0.000 0.449 112 L N 1.257 122.420 121.223 -0.101 0.000 2.042 112 L HA -0.198 4.208 4.340 0.111 0.000 0.210 112 L C 2.163 179.000 176.870 -0.056 0.000 1.076 112 L CA 2.500 57.251 54.840 -0.149 0.000 0.749 112 L CB -1.243 40.498 42.059 -0.530 0.000 0.893 112 L HN 0.475 nan 8.230 nan 0.000 0.432 113 N N -0.186 118.466 118.700 -0.080 0.000 2.205 113 N HA -0.186 4.621 4.740 0.111 0.000 0.186 113 N C 1.736 177.164 175.510 -0.137 0.000 1.015 113 N CA 1.456 54.443 53.050 -0.106 0.000 0.862 113 N CB -0.257 38.152 38.487 -0.131 0.000 0.986 113 N HN 0.492 nan 8.380 nan 0.000 0.429 114 A N -1.286 121.484 122.820 -0.084 0.000 2.125 114 A HA -0.003 4.383 4.320 0.111 0.000 0.219 114 A C 1.058 178.353 177.584 -0.482 0.000 1.156 114 A CA 0.873 52.773 52.037 -0.227 0.000 0.671 114 A CB -0.596 18.401 19.000 -0.005 0.000 0.794 114 A HN 0.422 nan 8.150 nan 0.000 0.459 115 F N -0.773 119.105 119.950 -0.119 0.000 2.682 115 F HA 0.333 4.927 4.527 0.113 0.000 0.308 115 F C 0.490 176.091 175.800 -0.331 0.000 1.093 115 F CA -0.926 56.872 58.000 -0.338 0.000 1.244 115 F CB 0.268 38.768 39.000 -0.834 0.000 1.052 115 F HN -0.050 nan 8.300 nan 0.000 0.573 116 I N 1.465 121.978 120.570 -0.096 0.000 2.892 116 I HA -0.114 4.123 4.170 0.111 0.000 0.287 116 I C 0.673 176.758 176.117 -0.054 0.000 1.205 116 I CA 0.233 61.509 61.300 -0.041 0.000 1.409 116 I CB 0.133 38.102 38.000 -0.051 0.000 1.367 116 I HN 0.148 nan 8.210 nan 0.000 0.597 117 D N 5.943 126.353 120.400 0.017 0.000 2.767 117 D HA 0.184 4.891 4.640 0.111 0.000 0.231 117 D C 0.563 176.784 176.300 -0.132 0.000 1.105 117 D CA 0.224 54.206 54.000 -0.030 0.000 1.024 117 D CB -0.205 40.606 40.800 0.019 0.000 1.123 117 D HN 0.502 nan 8.370 nan 0.000 0.470 118 R N 0.554 120.876 120.500 -0.296 0.000 2.744 118 R HA 0.252 4.659 4.340 0.111 0.000 0.279 118 R C 0.968 176.920 176.300 -0.579 0.000 0.977 118 R CA -0.766 55.060 56.100 -0.456 0.000 0.906 118 R CB 0.675 30.821 30.300 -0.257 0.000 1.197 118 R HN 0.050 nan 8.270 nan 0.000 0.463 119 K N 0.602 120.622 120.400 -0.633 0.000 2.103 119 K HA -0.147 4.240 4.320 0.111 0.000 0.207 119 K C 0.699 177.132 176.600 -0.278 0.000 1.048 119 K CA 1.810 57.858 56.287 -0.398 0.000 0.930 119 K CB 0.352 32.694 32.500 -0.263 0.000 0.716 119 K HN 0.850 nan 8.250 nan 0.000 0.444 120 D N 0.153 120.383 120.400 -0.284 0.000 2.340 120 D HA -0.023 4.684 4.640 0.111 0.000 0.220 120 D C -0.018 176.050 176.300 -0.387 0.000 1.039 120 D CA 0.086 53.911 54.000 -0.291 0.000 0.866 120 D CB 0.114 40.762 40.800 -0.254 0.000 0.913 120 D HN -0.205 nan 8.370 nan 0.000 0.523 121 S N 0.467 115.941 115.700 -0.376 0.000 2.523 121 S HA 0.102 4.639 4.470 0.111 0.000 0.275 121 S C 0.498 174.825 174.600 -0.454 0.000 1.281 121 S CA -0.656 57.272 58.200 -0.453 0.000 1.050 121 S CB 0.542 63.539 63.200 -0.338 0.000 0.937 121 S HN 0.062 nan 8.310 nan 0.000 0.492 122 Y N 1.594 121.616 120.300 -0.463 0.000 2.096 122 Y HA -0.225 4.392 4.550 0.111 0.000 0.278 122 Y C 1.020 176.401 175.900 -0.864 0.000 1.192 122 Y CA 1.555 59.217 58.100 -0.731 0.000 1.143 122 Y CB -0.548 37.264 38.460 -1.080 0.000 0.963 122 Y HN 0.736 nan 8.280 nan 0.000 0.505 123 Y N -0.625 119.511 120.300 -0.274 0.000 2.713 123 Y HA 0.318 4.935 4.550 0.111 0.000 0.269 123 Y C 0.742 176.455 175.900 -0.312 0.000 1.106 123 Y CA -0.699 57.182 58.100 -0.366 0.000 1.174 123 Y CB -0.162 37.899 38.460 -0.664 0.000 1.186 123 Y HN -0.127 nan 8.280 nan 0.000 0.555 124 S N -0.629 114.973 115.700 -0.163 0.000 2.600 124 S HA 0.050 4.587 4.470 0.111 0.000 0.265 124 S C 1.242 175.798 174.600 -0.072 0.000 1.325 124 S CA -0.594 57.534 58.200 -0.119 0.000 1.002 124 S CB 1.146 64.275 63.200 -0.118 0.000 0.921 124 S HN 0.384 nan 8.310 nan 0.000 0.554 125 I N 1.219 121.719 120.570 -0.117 0.000 2.335 125 I HA -0.157 4.080 4.170 0.111 0.000 0.251 125 I C 1.967 177.996 176.117 -0.145 0.000 1.129 125 I CA 1.860 63.049 61.300 -0.185 0.000 1.402 125 I CB -0.679 37.087 38.000 -0.391 0.000 1.069 125 I HN 0.816 nan 8.210 nan 0.000 0.424 126 H N -0.092 118.852 119.070 -0.209 0.000 2.321 126 H HA -0.114 4.508 4.556 0.111 0.000 0.300 126 H C 2.214 177.494 175.328 -0.079 0.000 1.087 126 H CA 1.733 57.706 56.048 -0.124 0.000 1.319 126 H CB -0.382 29.290 29.762 -0.149 0.000 1.379 126 H HN 0.340 nan 8.280 nan 0.000 0.501 127 Q N 0.190 120.008 119.800 0.031 0.000 2.084 127 Q HA -0.087 4.320 4.340 0.111 0.000 0.202 127 Q C 2.587 178.589 176.000 0.003 0.000 0.978 127 Q CA 1.064 56.850 55.803 -0.028 0.000 0.844 127 Q CB -0.161 28.520 28.738 -0.094 0.000 0.898 127 Q HN 0.524 nan 8.270 nan 0.000 0.426 128 I N 0.422 121.000 120.570 0.014 0.000 2.202 128 I HA -0.242 3.994 4.170 0.111 0.000 0.242 128 I C 2.388 178.568 176.117 0.105 0.000 1.091 128 I CA 1.046 62.377 61.300 0.050 0.000 1.368 128 I CB -0.473 37.533 38.000 0.009 0.000 1.058 128 I HN 0.053 nan 8.210 nan 0.000 0.410 129 A N 0.133 123.006 122.820 0.089 0.000 1.902 129 A HA -0.284 4.103 4.320 0.111 0.000 0.217 129 A C 2.235 179.883 177.584 0.106 0.000 1.181 129 A CA 1.955 54.074 52.037 0.136 0.000 0.623 129 A CB -0.589 18.490 19.000 0.131 0.000 0.818 129 A HN 0.414 nan 8.150 nan 0.000 0.443 130 Q N -1.074 118.762 119.800 0.060 0.000 2.083 130 Q HA -0.103 4.304 4.340 0.111 0.000 0.198 130 Q C 1.933 177.956 176.000 0.039 0.000 0.969 130 Q CA 2.070 57.894 55.803 0.034 0.000 0.838 130 Q CB -0.414 28.330 28.738 0.010 0.000 0.900 130 Q HN 0.527 nan 8.270 nan 0.000 0.436 131 M N -0.620 119.009 119.600 0.048 0.000 2.229 131 M HA 0.074 4.621 4.480 0.111 0.000 0.264 131 M C 1.720 178.064 176.300 0.073 0.000 1.063 131 M CA 1.954 57.285 55.300 0.052 0.000 1.114 131 M CB -0.779 31.855 32.600 0.057 0.000 1.387 131 M HN 0.250 nan 8.290 nan 0.000 0.420 132 G N -0.923 107.959 108.800 0.135 0.000 2.448 132 G HA2 -0.125 3.902 3.960 0.111 0.000 0.219 132 G HA3 -0.125 3.902 3.960 0.111 0.000 0.219 132 G C 1.426 176.350 174.900 0.041 0.000 1.127 132 G CA 1.005 46.190 45.100 0.143 0.000 0.766 132 G HN 0.410 nan 8.290 nan 0.000 0.552 133 V N 1.557 121.499 119.914 0.047 0.000 2.332 133 V HA -0.135 4.052 4.120 0.111 0.000 0.248 133 V C 3.108 179.198 176.094 -0.007 0.000 1.055 133 V CA 2.043 64.349 62.300 0.010 0.000 1.038 133 V CB -1.008 30.819 31.823 0.007 0.000 0.651 133 V HN 0.438 nan 8.190 nan 0.000 0.450 134 G N -0.590 108.210 108.800 0.002 0.000 2.448 134 G HA2 -0.176 3.851 3.960 0.111 0.000 0.219 134 G HA3 -0.176 3.851 3.960 0.111 0.000 0.219 134 G C 1.291 176.180 174.900 -0.019 0.000 1.127 134 G CA 0.410 45.508 45.100 -0.004 0.000 0.766 134 G HN 0.504 nan 8.290 nan 0.000 0.552 135 E N 0.192 120.370 120.200 -0.036 0.000 2.476 135 E HA 0.171 4.588 4.350 0.111 0.000 0.191 135 E C 1.710 178.260 176.600 -0.085 0.000 1.064 135 E CA 0.482 56.843 56.400 -0.066 0.000 0.866 135 E CB -0.039 29.600 29.700 -0.101 0.000 0.952 135 E HN 0.431 nan 8.360 nan 0.000 0.492 136 G N 1.688 110.448 108.800 -0.066 0.000 2.131 136 G HA2 -0.207 3.819 3.960 0.111 0.000 0.223 136 G HA3 -0.207 3.819 3.960 0.111 0.000 0.223 136 G C 0.013 174.866 174.900 -0.077 0.000 0.990 136 G CA -0.188 44.874 45.100 -0.063 0.000 0.671 136 G HN -0.000 nan 8.290 nan 0.000 0.521 137 K N 1.324 121.668 120.400 -0.094 0.000 2.293 137 K HA 0.593 4.980 4.320 0.111 0.000 0.267 137 K C 0.329 176.932 176.600 0.004 0.000 1.010 137 K CA -0.416 55.824 56.287 -0.079 0.000 0.875 137 K CB 1.620 33.969 32.500 -0.252 0.000 1.106 137 K HN 0.157 nan 8.250 nan 0.000 0.450 138 S N 2.243 117.941 115.700 -0.003 0.000 2.584 138 S HA 0.258 4.795 4.470 0.111 0.000 0.270 138 S C 0.917 175.496 174.600 -0.036 0.000 1.346 138 S CA -0.579 57.606 58.200 -0.026 0.000 1.018 138 S CB 0.439 63.607 63.200 -0.053 0.000 0.899 138 S HN 0.387 nan 8.310 nan 0.000 0.542 139 I N 2.111 122.620 120.570 -0.102 0.000 2.668 139 I HA 0.187 4.424 4.170 0.111 0.000 0.285 139 I C 1.447 177.284 176.117 -0.467 0.000 1.168 139 I CA 0.826 61.988 61.300 -0.230 0.000 1.424 139 I CB -0.221 37.651 38.000 -0.212 0.000 1.377 139 I HN 0.993 nan 8.210 nan 0.000 0.560 140 G N 4.217 112.531 108.800 -0.809 0.000 2.176 140 G HA2 -0.270 3.756 3.960 0.111 0.000 0.232 140 G HA3 -0.270 3.756 3.960 0.111 0.000 0.232 140 G C 0.202 174.992 174.900 -0.183 0.000 0.986 140 G CA -0.077 44.364 45.100 -1.098 0.000 0.643 140 G HN 0.641 nan 8.290 nan 0.000 0.522 141 Q N 0.024 119.849 119.800 0.042 0.000 2.288 141 Q HA 0.427 4.834 4.340 0.111 0.000 0.254 141 Q C 0.069 176.410 176.000 0.568 0.000 0.932 141 Q CA -0.921 55.017 55.803 0.225 0.000 0.902 141 Q CB 0.419 29.238 28.738 0.135 0.000 1.203 141 Q HN 0.251 nan 8.270 nan 0.000 0.415 142 W N 2.837 124.289 121.300 0.252 0.000 2.170 142 W HA 0.086 4.813 4.660 0.113 0.000 0.342 142 W C -0.452 176.319 176.519 0.421 0.000 1.294 142 W CA -0.128 57.402 57.345 0.308 0.000 1.246 142 W CB -0.055 29.523 29.460 0.197 0.000 1.156 142 W HN 0.532 nan 8.180 nan 0.000 0.572 143 Y N 0.619 121.089 120.300 0.283 0.000 2.528 143 Y HA 0.676 5.293 4.550 0.112 0.000 0.335 143 Y C 0.910 176.887 175.900 0.129 0.000 1.093 143 Y CA -1.774 56.428 58.100 0.170 0.000 1.134 143 Y CB 1.176 39.709 38.460 0.122 0.000 1.253 143 Y HN 0.414 nan 8.280 nan 0.000 0.478 144 G N 0.899 109.848 108.800 0.249 0.000 2.552 144 G HA2 0.448 4.474 3.960 0.111 0.000 0.324 144 G HA3 0.448 4.474 3.960 0.111 0.000 0.324 144 G C -2.214 172.774 174.900 0.147 0.000 1.217 144 G CA -1.751 43.446 45.100 0.161 0.000 0.989 144 G HN 0.359 nan 8.290 nan 0.000 0.490 145 P HA -0.176 nan 4.420 nan 0.000 0.214 145 P C 1.777 179.125 177.300 0.079 0.000 1.163 145 P CA 1.245 64.403 63.100 0.096 0.000 0.889 145 P CB 0.135 31.885 31.700 0.084 0.000 0.790 146 N N -1.195 117.537 118.700 0.053 0.000 2.104 146 N HA -0.145 4.662 4.740 0.111 0.000 0.190 146 N C 1.422 176.946 175.510 0.024 0.000 1.024 146 N CA 1.923 54.989 53.050 0.027 0.000 0.853 146 N CB -0.393 38.099 38.487 0.008 0.000 1.008 146 N HN 0.055 nan 8.380 nan 0.000 0.424 147 T N 0.750 115.317 114.554 0.023 0.000 2.684 147 T HA -0.125 4.292 4.350 0.111 0.000 0.267 147 T C 1.917 176.664 174.700 0.078 0.000 1.036 147 T CA 1.270 63.353 62.100 -0.028 0.000 1.148 147 T CB -0.556 68.203 68.868 -0.183 0.000 0.863 147 T HN 0.147 nan 8.240 nan 0.000 0.436 148 V N 1.282 121.338 119.914 0.235 0.000 2.427 148 V HA -0.076 4.111 4.120 0.111 0.000 0.248 148 V C 2.611 178.762 176.094 0.095 0.000 1.051 148 V CA 1.836 64.300 62.300 0.273 0.000 1.048 148 V CB -0.995 30.963 31.823 0.225 0.000 0.666 148 V HN 0.520 nan 8.190 nan 0.000 0.456 149 A N -0.879 121.977 122.820 0.060 0.000 1.902 149 A HA -0.236 4.151 4.320 0.111 0.000 0.217 149 A C 2.110 179.687 177.584 -0.012 0.000 1.181 149 A CA 1.786 53.833 52.037 0.017 0.000 0.623 149 A CB -0.549 18.465 19.000 0.023 0.000 0.818 149 A HN 0.595 nan 8.150 nan 0.000 0.443 150 Q N -0.281 119.517 119.800 -0.004 0.000 2.084 150 Q HA -0.109 4.298 4.340 0.111 0.000 0.202 150 Q C 2.347 178.341 176.000 -0.010 0.000 0.978 150 Q CA 1.582 57.375 55.803 -0.018 0.000 0.844 150 Q CB -0.839 27.884 28.738 -0.024 0.000 0.898 150 Q HN 0.488 nan 8.270 nan 0.000 0.426 151 V N 1.260 121.186 119.914 0.019 0.000 2.295 151 V HA -0.238 3.949 4.120 0.111 0.000 0.246 151 V C 2.454 178.538 176.094 -0.016 0.000 1.049 151 V CA 1.354 63.678 62.300 0.040 0.000 1.024 151 V CB -0.600 31.304 31.823 0.136 0.000 0.648 151 V HN 0.259 nan 8.190 nan 0.000 0.447 152 L N -0.071 121.087 121.223 -0.109 0.000 2.083 152 L HA -0.226 4.181 4.340 0.111 0.000 0.209 152 L C 2.577 179.265 176.870 -0.304 0.000 1.083 152 L CA 1.941 56.571 54.840 -0.350 0.000 0.752 152 L CB -0.617 41.020 42.059 -0.704 0.000 0.899 152 L HN 0.348 nan 8.230 nan 0.000 0.433 153 K N 0.701 121.017 120.400 -0.139 0.000 2.026 153 K HA -0.208 4.178 4.320 0.111 0.000 0.208 153 K C 2.109 178.707 176.600 -0.003 0.000 1.048 153 K CA 1.446 57.712 56.287 -0.035 0.000 0.929 153 K CB 0.056 32.547 32.500 -0.015 0.000 0.713 153 K HN 0.208 nan 8.250 nan 0.000 0.439 154 K N 0.503 120.908 120.400 0.008 0.000 2.097 154 K HA -0.088 4.298 4.320 0.111 0.000 0.205 154 K C 2.174 178.854 176.600 0.134 0.000 1.050 154 K CA 1.251 57.568 56.287 0.050 0.000 0.938 154 K CB -0.090 32.452 32.500 0.070 0.000 0.718 154 K HN 0.187 nan 8.250 nan 0.000 0.442 155 L N 0.452 121.757 121.223 0.137 0.000 2.093 155 L HA -0.122 4.285 4.340 0.111 0.000 0.208 155 L C 2.511 179.499 176.870 0.197 0.000 1.085 155 L CA 0.821 55.782 54.840 0.202 0.000 0.755 155 L CB -0.518 41.610 42.059 0.114 0.000 0.904 155 L HN 0.174 nan 8.230 nan 0.000 0.435 156 A N -0.307 122.642 122.820 0.216 0.000 2.070 156 A HA -0.133 4.254 4.320 0.111 0.000 0.220 156 A C 2.329 179.941 177.584 0.047 0.000 1.159 156 A CA 1.389 53.588 52.037 0.270 0.000 0.656 156 A CB -0.699 18.512 19.000 0.352 0.000 0.800 156 A HN 0.211 nan 8.150 nan 0.000 0.453 157 V N -1.204 118.676 119.914 -0.057 0.000 2.332 157 V HA -0.281 3.906 4.120 0.111 0.000 0.248 157 V C 2.149 178.021 176.094 -0.371 0.000 1.055 157 V CA 2.161 64.302 62.300 -0.264 0.000 1.038 157 V CB -0.982 30.569 31.823 -0.454 0.000 0.651 157 V HN 0.640 nan 8.190 nan 0.000 0.450 158 F N -0.368 119.514 119.950 -0.113 0.000 2.661 158 F HA 0.071 4.665 4.527 0.111 0.000 0.298 158 F C 1.217 176.804 175.800 -0.355 0.000 1.137 158 F CA 0.568 58.485 58.000 -0.137 0.000 1.454 158 F CB -0.153 38.814 39.000 -0.055 0.000 1.103 158 F HN 0.122 nan 8.300 nan 0.000 0.577 159 D N 0.644 120.811 120.400 -0.388 0.000 2.558 159 D HA 0.011 4.718 4.640 0.111 0.000 0.221 159 D C 1.345 177.517 176.300 -0.213 0.000 1.143 159 D CA 0.146 53.716 54.000 -0.716 0.000 1.010 159 D CB 0.194 40.689 40.800 -0.508 0.000 1.068 159 D HN 0.193 nan 8.370 nan 0.000 0.511 160 T N -0.511 113.984 114.554 -0.098 0.000 3.113 160 T HA -0.107 4.310 4.350 0.111 0.000 0.263 160 T C 1.654 176.436 174.700 0.137 0.000 1.143 160 T CA -0.051 62.062 62.100 0.022 0.000 1.090 160 T CB -0.339 68.557 68.868 0.047 0.000 0.922 160 T HN 0.461 nan 8.240 nan 0.000 0.521 161 W N 2.262 123.556 121.300 -0.010 0.000 2.409 161 W HA 0.160 4.886 4.660 0.110 0.000 0.299 161 W C 2.126 178.752 176.519 0.179 0.000 1.203 161 W CA 0.787 58.182 57.345 0.083 0.000 1.298 161 W CB -0.430 29.090 29.460 0.100 0.000 1.127 161 W HN 0.215 nan 8.180 nan 0.000 0.528 162 S N 0.001 115.678 115.700 -0.037 0.000 2.425 162 S HA -0.045 4.492 4.470 0.111 0.000 0.225 162 S C 0.871 175.394 174.600 -0.128 0.000 1.024 162 S CA 1.015 59.094 58.200 -0.201 0.000 0.951 162 S CB -0.560 62.603 63.200 -0.062 0.000 0.796 162 S HN 0.154 nan 8.310 nan 0.000 0.498 163 S N 1.382 117.054 115.700 -0.047 0.000 3.447 163 S HA -0.140 4.397 4.470 0.111 0.000 0.371 163 S C -0.118 174.445 174.600 -0.062 0.000 0.951 163 S CA 0.115 58.287 58.200 -0.047 0.000 1.269 163 S CB -1.663 61.515 63.200 -0.037 0.000 0.919 163 S HN 0.376 nan 8.310 nan 0.000 0.516 164 L N 0.451 121.653 121.223 -0.035 0.000 2.399 164 L HA 0.719 5.126 4.340 0.111 0.000 0.265 164 L C 0.599 177.437 176.870 -0.052 0.000 1.089 164 L CA -0.556 54.264 54.840 -0.032 0.000 0.802 164 L CB 0.938 43.008 42.059 0.018 0.000 1.180 164 L HN 0.421 nan 8.230 nan 0.000 0.454 165 A N 1.958 124.718 122.820 -0.101 0.000 2.271 165 A HA 0.657 5.044 4.320 0.111 0.000 0.317 165 A C -0.728 176.818 177.584 -0.065 0.000 1.245 165 A CA -0.437 51.513 52.037 -0.146 0.000 0.857 165 A CB 0.898 19.709 19.000 -0.314 0.000 1.175 165 A HN 0.382 nan 8.150 nan 0.000 0.512 166 V N 3.862 123.773 119.914 -0.004 0.000 2.326 166 V HA 0.273 4.460 4.120 0.111 0.000 0.281 166 V C -0.529 175.591 176.094 0.042 0.000 1.015 166 V CA -0.368 61.968 62.300 0.061 0.000 0.823 166 V CB 0.846 32.755 31.823 0.143 0.000 1.009 166 V HN 0.955 nan 8.190 nan 0.000 0.436 167 H N 5.233 124.263 119.070 -0.066 0.000 2.504 167 H HA 0.633 5.256 4.556 0.111 0.000 0.322 167 H C -0.708 174.594 175.328 -0.044 0.000 1.055 167 H CA -0.616 55.386 56.048 -0.077 0.000 1.231 167 H CB 1.220 30.905 29.762 -0.129 0.000 1.417 167 H HN 0.600 nan 8.280 nan 0.000 0.472 168 I N 4.950 125.205 120.570 -0.525 0.000 2.371 168 I HA 0.324 4.561 4.170 0.111 0.000 0.282 168 I C 0.001 175.815 176.117 -0.505 0.000 1.031 168 I CA -0.873 60.215 61.300 -0.353 0.000 1.180 168 I CB 1.221 39.114 38.000 -0.178 0.000 1.336 168 I HN 0.706 nan 8.210 nan 0.000 0.467 169 A N 8.465 131.069 122.820 -0.360 0.000 2.410 169 A HA 0.498 4.884 4.320 0.111 0.000 0.292 169 A C 0.323 177.867 177.584 -0.066 0.000 1.232 169 A CA -0.227 51.718 52.037 -0.153 0.000 0.893 169 A CB -0.015 19.015 19.000 0.050 0.000 1.131 169 A HN 0.587 nan 8.150 nan 0.000 0.530 170 M N 1.087 120.658 119.600 -0.048 0.000 2.267 170 M HA 0.258 4.805 4.480 0.111 0.000 0.303 170 M C 0.399 176.719 176.300 0.034 0.000 1.164 170 M CA -0.203 55.091 55.300 -0.011 0.000 1.060 170 M CB -0.126 32.463 32.600 -0.019 0.000 1.455 170 M HN 0.745 nan 8.290 nan 0.000 0.483 171 D N 0.709 121.131 120.400 0.037 0.000 2.811 171 D HA -0.241 4.466 4.640 0.111 0.000 0.231 171 D C -0.193 176.156 176.300 0.082 0.000 1.157 171 D CA 1.091 55.123 54.000 0.054 0.000 0.716 171 D CB -1.583 39.248 40.800 0.051 0.000 1.077 171 D HN 0.975 nan 8.370 nan 0.000 0.428 172 N N -1.956 116.804 118.700 0.099 0.000 2.713 172 N HA -0.209 4.598 4.740 0.111 0.000 0.251 172 N C -0.705 174.932 175.510 0.212 0.000 1.117 172 N CA 1.355 54.501 53.050 0.161 0.000 0.770 172 N CB -0.758 37.809 38.487 0.133 0.000 1.137 172 N HN 0.260 nan 8.380 nan 0.000 0.566 173 T N 0.592 115.249 114.554 0.171 0.000 2.841 173 T HA 0.469 4.885 4.350 0.111 0.000 0.285 173 T C -0.050 174.775 174.700 0.208 0.000 0.991 173 T CA -0.504 61.712 62.100 0.192 0.000 0.966 173 T CB 2.693 71.646 68.868 0.141 0.000 0.962 173 T HN -0.096 nan 8.240 nan 0.000 0.438 174 V N 4.034 124.106 119.914 0.263 0.000 2.318 174 V HA 0.280 4.467 4.120 0.111 0.000 0.271 174 V C 0.064 176.310 176.094 0.253 0.000 1.030 174 V CA -0.732 61.743 62.300 0.292 0.000 0.844 174 V CB 1.202 33.255 31.823 0.383 0.000 1.015 174 V HN 0.753 nan 8.190 nan 0.000 0.460 175 V N 7.051 127.087 119.914 0.204 0.000 2.339 175 V HA 0.171 4.358 4.120 0.111 0.000 0.261 175 V C 1.304 177.453 176.094 0.091 0.000 1.058 175 V CA -0.065 62.314 62.300 0.131 0.000 0.897 175 V CB 0.696 32.579 31.823 0.101 0.000 1.052 175 V HN 0.880 nan 8.190 nan 0.000 0.480 176 M N 2.447 122.159 119.600 0.187 0.000 2.144 176 M HA -0.196 4.350 4.480 0.111 0.000 0.260 176 M C 2.460 178.848 176.300 0.147 0.000 1.067 176 M CA 2.466 57.940 55.300 0.290 0.000 1.095 176 M CB -0.426 32.368 32.600 0.322 0.000 1.365 176 M HN 0.861 nan 8.290 nan 0.000 0.406 177 E N 1.211 121.462 120.200 0.085 0.000 2.085 177 E HA -0.221 4.196 4.350 0.111 0.000 0.194 177 E C 1.608 178.190 176.600 -0.031 0.000 0.994 177 E CA 1.854 58.279 56.400 0.040 0.000 0.801 177 E CB -1.011 28.711 29.700 0.037 0.000 0.743 177 E HN 0.768 nan 8.360 nan 0.000 0.453 178 E N -0.306 119.854 120.200 -0.067 0.000 2.106 178 E HA -0.005 4.412 4.350 0.111 0.000 0.192 178 E C 2.280 178.714 176.600 -0.275 0.000 0.984 178 E CA 0.955 57.280 56.400 -0.126 0.000 0.806 178 E CB -0.167 29.489 29.700 -0.073 0.000 0.750 178 E HN 0.593 nan 8.360 nan 0.000 0.458 179 I N 1.045 121.374 120.570 -0.402 0.000 2.252 179 I HA -0.251 3.986 4.170 0.111 0.000 0.245 179 I C 2.507 178.313 176.117 -0.519 0.000 1.102 179 I CA 1.061 62.010 61.300 -0.584 0.000 1.385 179 I CB -0.208 37.388 38.000 -0.674 0.000 1.064 179 I HN 0.046 nan 8.210 nan 0.000 0.414 180 R N 0.649 120.980 120.500 -0.281 0.000 2.073 180 R HA -0.174 4.233 4.340 0.111 0.000 0.234 180 R C 2.736 178.894 176.300 -0.236 0.000 1.134 180 R CA 1.773 57.771 56.100 -0.171 0.000 0.952 180 R CB -0.747 29.609 30.300 0.094 0.000 0.850 180 R HN 0.360 nan 8.270 nan 0.000 0.433 181 R N 1.368 121.767 120.500 -0.169 0.000 2.091 181 R HA -0.118 4.289 4.340 0.111 0.000 0.238 181 R C 2.177 178.353 176.300 -0.206 0.000 1.136 181 R CA 1.780 57.793 56.100 -0.144 0.000 0.959 181 R CB -1.440 28.803 30.300 -0.095 0.000 0.856 181 R HN 0.198 nan 8.270 nan 0.000 0.437 182 L N 0.082 121.148 121.223 -0.262 0.000 2.027 182 L HA -0.055 4.352 4.340 0.111 0.000 0.206 182 L C 2.521 179.157 176.870 -0.391 0.000 1.074 182 L CA 1.890 56.567 54.840 -0.271 0.000 0.745 182 L CB -0.641 41.274 42.059 -0.241 0.000 0.898 182 L HN 0.479 nan 8.230 nan 0.000 0.433 183 C N -0.385 118.528 119.300 -0.645 0.000 2.435 183 C HA -0.061 4.465 4.460 0.111 0.000 0.279 183 C C 2.480 177.058 174.990 -0.687 0.000 1.321 183 C CA 0.477 58.904 59.018 -0.986 0.000 1.752 183 C CB -1.212 25.222 27.740 -2.176 0.000 1.959 183 C HN 0.445 nan 8.230 nan 0.000 0.500 184 R N 0.591 120.832 120.500 -0.432 0.000 2.325 184 R HA 0.137 4.544 4.340 0.111 0.000 0.214 184 R C 1.022 177.240 176.300 -0.138 0.000 0.961 184 R CA 0.449 56.440 56.100 -0.182 0.000 1.086 184 R CB -0.488 29.770 30.300 -0.070 0.000 1.037 184 R HN 0.642 nan 8.270 nan 0.000 0.493 185 T N -0.535 113.911 114.554 -0.180 0.000 2.732 185 T HA 0.516 4.933 4.350 0.111 0.000 0.287 185 T C 0.754 175.393 174.700 -0.102 0.000 0.993 185 T CA 0.036 62.060 62.100 -0.127 0.000 0.966 185 T CB 0.289 69.075 68.868 -0.137 0.000 1.047 185 T HN 0.244 nan 8.240 nan 0.000 0.527 219 W N 4.504 125.774 121.300 -0.050 0.000 3.423 219 W HA 0.329 5.056 4.660 0.111 0.000 0.330 219 W C -1.305 175.161 176.519 -0.089 0.000 1.102 219 W CA -0.325 56.975 57.345 -0.075 0.000 1.261 219 W CB 1.986 31.401 29.460 -0.074 0.000 1.283 219 W HN 0.178 nan 8.180 nan 0.000 0.447 220 R N 5.212 125.501 120.500 -0.352 0.000 2.347 220 R HA 0.231 4.638 4.340 0.111 0.000 0.304 220 R C -2.069 174.073 176.300 -0.264 0.000 1.072 220 R CA -1.369 54.580 56.100 -0.252 0.000 0.980 220 R CB 0.346 30.476 30.300 -0.284 0.000 0.986 220 R HN 0.037 nan 8.270 nan 0.000 0.448 221 P HA -0.146 nan 4.420 nan 0.000 0.263 221 P C -0.915 176.299 177.300 -0.143 0.000 1.175 221 P CA 0.178 63.245 63.100 -0.054 0.000 0.761 221 P CB 0.433 32.149 31.700 0.028 0.000 0.794 222 L N 5.570 126.668 121.223 -0.209 0.000 2.275 222 L HA 0.380 4.787 4.340 0.111 0.000 0.288 222 L C -0.909 175.910 176.870 -0.085 0.000 1.046 222 L CA -0.262 54.467 54.840 -0.185 0.000 0.805 222 L CB 1.324 43.271 42.059 -0.186 0.000 1.193 222 L HN 0.038 nan 8.230 nan 0.000 0.426 223 V N 6.700 126.619 119.914 0.010 0.000 2.313 223 V HA 0.328 4.515 4.120 0.111 0.000 0.278 223 V C -0.389 175.725 176.094 0.033 0.000 1.017 223 V CA -0.520 61.827 62.300 0.078 0.000 0.823 223 V CB 1.162 33.000 31.823 0.024 0.000 1.010 223 V HN 0.632 nan 8.190 nan 0.000 0.443 224 L N 7.565 128.791 121.223 0.004 0.000 2.265 224 L HA 0.614 5.020 4.340 0.111 0.000 0.289 224 L C -0.704 176.163 176.870 -0.006 0.000 1.033 224 L CA 0.227 55.056 54.840 -0.018 0.000 0.814 224 L CB 0.922 42.894 42.059 -0.145 0.000 1.203 224 L HN 0.495 nan 8.230 nan 0.000 0.423 225 L N 6.740 127.955 121.223 -0.014 0.000 2.333 225 L HA 0.542 4.949 4.340 0.111 0.000 0.280 225 L C -0.689 176.147 176.870 -0.057 0.000 1.004 225 L CA -0.461 54.362 54.840 -0.028 0.000 0.820 225 L CB 1.840 43.901 42.059 0.003 0.000 1.247 225 L HN 0.539 nan 8.230 nan 0.000 0.416 226 I N 4.442 124.976 120.570 -0.061 0.000 2.464 226 I HA 0.315 4.552 4.170 0.111 0.000 0.277 226 I C -2.409 173.694 176.117 -0.022 0.000 1.040 226 I CA -1.794 59.463 61.300 -0.072 0.000 1.153 226 I CB 1.533 39.425 38.000 -0.179 0.000 1.274 226 I HN 0.258 nan 8.210 nan 0.000 0.469 227 P HA 0.370 nan 4.420 nan 0.000 0.276 227 P C -0.814 176.501 177.300 0.025 0.000 1.235 227 P CA 0.071 63.178 63.100 0.012 0.000 0.772 227 P CB 0.805 32.509 31.700 0.006 0.000 0.871 228 L N 2.868 124.109 121.223 0.030 0.000 2.303 228 L HA 0.733 5.140 4.340 0.111 0.000 0.256 228 L C 0.198 177.072 176.870 0.007 0.000 1.034 228 L CA -1.018 53.835 54.840 0.022 0.000 0.832 228 L CB 2.143 44.217 42.059 0.025 0.000 1.403 228 L HN 0.075 nan 8.230 nan 0.000 0.419 229 R N 1.179 121.672 120.500 -0.012 0.000 2.629 229 R HA 0.398 4.805 4.340 0.111 0.000 0.275 229 R C -1.082 175.189 176.300 -0.048 0.000 1.719 229 R CA -0.170 55.924 56.100 -0.010 0.000 1.472 229 R CB -0.004 30.303 30.300 0.011 0.000 1.237 229 R HN 0.607 nan 8.270 nan 0.000 0.589 230 L N 2.392 123.555 121.223 -0.100 0.000 2.930 230 L HA 0.469 4.876 4.340 0.111 0.000 0.250 230 L C 0.623 177.474 176.870 -0.032 0.000 1.320 230 L CA 0.296 55.008 54.840 -0.214 0.000 1.163 230 L CB -0.486 41.366 42.059 -0.346 0.000 1.542 230 L HN 0.797 nan 8.230 nan 0.000 0.428 231 G N -1.370 107.445 108.800 0.024 0.000 2.347 231 G HA2 0.001 4.028 3.960 0.111 0.000 0.321 231 G HA3 0.001 4.028 3.960 0.111 0.000 0.321 231 G C -0.120 174.810 174.900 0.051 0.000 1.412 231 G CA -0.904 44.239 45.100 0.072 0.000 0.990 231 G HN -0.024 nan 8.290 nan 0.000 0.637 232 L N -0.260 120.995 121.223 0.054 0.000 2.034 232 L HA 0.115 4.521 4.340 0.111 0.000 0.203 232 L C 2.917 179.814 176.870 0.044 0.000 1.074 232 L CA 2.302 57.168 54.840 0.044 0.000 0.748 232 L CB -0.387 41.697 42.059 0.042 0.000 0.905 232 L HN 0.883 nan 8.230 nan 0.000 0.439 233 T N -6.344 108.237 114.554 0.045 0.000 2.958 233 T HA 0.231 4.647 4.350 0.111 0.000 0.256 233 T C 0.371 175.098 174.700 0.046 0.000 0.983 233 T CA -0.433 61.694 62.100 0.044 0.000 0.924 233 T CB 0.546 69.439 68.868 0.041 0.000 1.136 233 T HN 0.028 nan 8.240 nan 0.000 0.506 234 D N 0.335 120.765 120.400 0.051 0.000 2.636 234 D HA 0.503 5.210 4.640 0.111 0.000 0.275 234 D C -1.062 175.281 176.300 0.071 0.000 1.130 234 D CA -0.720 53.312 54.000 0.053 0.000 1.031 234 D CB 2.233 43.063 40.800 0.050 0.000 1.451 234 D HN 0.159 nan 8.370 nan 0.000 0.505 235 I N 1.618 122.236 120.570 0.080 0.000 2.330 235 I HA 0.114 4.351 4.170 0.111 0.000 0.289 235 I C 0.487 176.701 176.117 0.163 0.000 1.001 235 I CA -0.670 60.710 61.300 0.134 0.000 1.193 235 I CB 1.133 39.193 38.000 0.101 0.000 1.345 235 I HN 0.137 nan 8.210 nan 0.000 0.461 236 N N 5.106 123.947 118.700 0.234 0.000 2.357 236 N HA -0.117 4.690 4.740 0.111 0.000 0.257 236 N C 1.174 176.703 175.510 0.032 0.000 1.250 236 N CA 0.274 53.372 53.050 0.080 0.000 0.862 236 N CB 1.059 39.514 38.487 -0.053 0.000 1.066 236 N HN 0.661 nan 8.380 nan 0.000 0.468 237 E N 3.786 123.980 120.200 -0.009 0.000 2.273 237 E HA -0.186 4.230 4.350 0.111 0.000 0.198 237 E C 1.458 178.024 176.600 -0.058 0.000 1.002 237 E CA 1.768 58.158 56.400 -0.015 0.000 0.828 237 E CB -0.388 29.301 29.700 -0.018 0.000 0.747 237 E HN 0.564 nan 8.360 nan 0.000 0.491 238 A N -0.074 122.650 122.820 -0.160 0.000 2.070 238 A HA -0.100 4.287 4.320 0.111 0.000 0.220 238 A C 1.592 179.043 177.584 -0.222 0.000 1.159 238 A CA 1.182 53.078 52.037 -0.236 0.000 0.656 238 A CB -0.814 17.968 19.000 -0.363 0.000 0.800 238 A HN 0.490 nan 8.150 nan 0.000 0.453 239 Y N -1.296 118.994 120.300 -0.017 0.000 2.517 239 Y HA -0.006 4.611 4.550 0.111 0.000 0.281 239 Y C 2.270 178.159 175.900 -0.018 0.000 1.125 239 Y CA 0.297 58.386 58.100 -0.017 0.000 1.283 239 Y CB 0.042 38.499 38.460 -0.005 0.000 1.042 239 Y HN 0.101 nan 8.280 nan 0.000 0.547 240 V N 0.341 120.317 119.914 0.104 0.000 2.282 240 V HA -0.333 3.854 4.120 0.111 0.000 0.249 240 V C 2.289 178.380 176.094 -0.005 0.000 1.057 240 V CA 2.333 64.653 62.300 0.033 0.000 1.032 240 V CB -0.478 31.343 31.823 -0.002 0.000 0.645 240 V HN 0.328 nan 8.190 nan 0.000 0.447 241 E N 0.468 120.675 120.200 0.013 0.000 2.051 241 E HA -0.192 4.225 4.350 0.111 0.000 0.192 241 E C 2.207 178.885 176.600 0.130 0.000 0.991 241 E CA 2.132 58.559 56.400 0.045 0.000 0.799 241 E CB -0.505 29.231 29.700 0.061 0.000 0.748 241 E HN 0.615 nan 8.360 nan 0.000 0.449 242 T N 1.016 115.631 114.554 0.101 0.000 2.746 242 T HA -0.155 4.262 4.350 0.111 0.000 0.267 242 T C 1.696 176.463 174.700 0.113 0.000 1.039 242 T CA 1.212 63.372 62.100 0.099 0.000 1.142 242 T CB -0.376 68.531 68.868 0.064 0.000 0.866 242 T HN 0.132 nan 8.240 nan 0.000 0.444 243 L N 1.253 122.529 121.223 0.087 0.000 2.017 243 L HA -0.027 4.380 4.340 0.111 0.000 0.208 243 L C 2.206 179.134 176.870 0.097 0.000 1.073 243 L CA 1.804 56.691 54.840 0.079 0.000 0.745 243 L CB -0.514 41.589 42.059 0.073 0.000 0.894 243 L HN 0.086 nan 8.230 nan 0.000 0.432 244 K N -1.381 118.986 120.400 -0.055 0.000 2.063 244 K HA -0.190 4.196 4.320 0.111 0.000 0.208 244 K C 2.113 178.669 176.600 -0.073 0.000 1.048 244 K CA 1.549 57.651 56.287 -0.308 0.000 0.928 244 K CB -0.410 31.592 32.500 -0.830 0.000 0.713 244 K HN 0.496 nan 8.250 nan 0.000 0.442 245 H N -0.237 118.816 119.070 -0.029 0.000 2.489 245 H HA -0.067 4.557 4.556 0.112 0.000 0.293 245 H C 2.061 177.426 175.328 0.061 0.000 1.066 245 H CA 0.847 56.873 56.048 -0.036 0.000 1.305 245 H CB -0.143 29.581 29.762 -0.063 0.000 1.386 245 H HN 0.273 nan 8.280 nan 0.000 0.551 246 C N 0.115 119.522 119.300 0.178 0.000 2.437 246 C HA -0.087 4.440 4.460 0.111 0.000 0.283 246 C C 2.198 177.198 174.990 0.017 0.000 1.424 246 C CA 0.497 59.631 59.018 0.194 0.000 1.782 246 C CB -1.526 26.212 27.740 -0.003 0.000 1.833 246 C HN 0.371 nan 8.230 nan 0.000 0.532 247 F N -0.616 119.439 119.950 0.175 0.000 2.749 247 F HA 0.238 4.833 4.527 0.113 0.000 0.300 247 F C 1.926 177.782 175.800 0.094 0.000 1.103 247 F CA 0.340 58.452 58.000 0.188 0.000 1.342 247 F CB -0.275 38.895 39.000 0.284 0.000 1.098 247 F HN 0.097 nan 8.300 nan 0.000 0.586 248 M N -0.359 119.248 119.600 0.013 0.000 2.431 248 M HA 0.224 4.771 4.480 0.111 0.000 0.237 248 M C -0.049 176.221 176.300 -0.049 0.000 1.130 248 M CA 0.374 55.391 55.300 -0.473 0.000 1.002 248 M CB 0.053 32.024 32.600 -1.048 0.000 1.524 248 M HN -0.042 nan 8.290 nan 0.000 0.482 249 M N 0.054 119.776 119.600 0.202 0.000 2.423 249 M HA 0.291 4.838 4.480 0.111 0.000 0.335 249 M C -1.671 174.825 176.300 0.327 0.000 1.177 249 M CA -1.870 53.594 55.300 0.273 0.000 1.038 249 M CB 0.943 33.764 32.600 0.369 0.000 1.641 249 M HN -0.259 nan 8.290 nan 0.000 0.455 250 P HA -0.153 nan 4.420 nan 0.000 0.218 250 P C 0.472 177.957 177.300 0.309 0.000 1.148 250 P CA 1.324 64.583 63.100 0.266 0.000 0.822 250 P CB 0.180 32.003 31.700 0.204 0.000 0.784 251 Q N -1.130 118.892 119.800 0.370 0.000 2.444 251 Q HA 0.104 4.511 4.340 0.111 0.000 0.206 251 Q C 0.319 176.625 176.000 0.511 0.000 0.948 251 Q CA 0.231 56.282 55.803 0.413 0.000 0.946 251 Q CB -0.632 28.322 28.738 0.360 0.000 1.027 251 Q HN 0.083 nan 8.270 nan 0.000 0.513 252 S N 0.773 116.771 115.700 0.496 0.000 2.546 252 S HA 0.040 4.577 4.470 0.111 0.000 0.290 252 S C 0.658 175.370 174.600 0.186 0.000 1.262 252 S CA 0.097 58.488 58.200 0.318 0.000 1.083 252 S CB 0.301 63.688 63.200 0.312 0.000 0.859 252 S HN 0.355 nan 8.310 nan 0.000 0.495 253 L N 2.853 124.090 121.223 0.023 0.000 2.616 253 L HA 0.286 4.693 4.340 0.111 0.000 0.229 253 L C 1.334 178.329 176.870 0.210 0.000 1.110 253 L CA 0.235 55.139 54.840 0.108 0.000 0.884 253 L CB -0.620 41.460 42.059 0.035 0.000 1.115 253 L HN 0.978 nan 8.230 nan 0.000 0.481 254 G N 0.160 108.998 108.800 0.063 0.000 2.548 254 G HA2 -0.143 3.884 3.960 0.111 0.000 0.208 254 G HA3 -0.143 3.884 3.960 0.111 0.000 0.208 254 G C -0.956 173.993 174.900 0.083 0.000 1.308 254 G CA -0.515 44.694 45.100 0.182 0.000 0.924 254 G HN -0.126 nan 8.290 nan 0.000 0.540 255 V N 0.603 120.729 119.914 0.353 0.000 2.841 255 V HA 0.716 4.903 4.120 0.111 0.000 0.310 255 V C 0.464 176.891 176.094 0.556 0.000 1.090 255 V CA -0.162 62.331 62.300 0.321 0.000 0.930 255 V CB 1.713 33.679 31.823 0.239 0.000 1.014 255 V HN 1.284 nan 8.190 nan 0.000 0.425 256 I N 0.856 121.656 120.570 0.384 0.000 2.493 256 I HA 1.068 5.305 4.170 0.111 0.000 0.298 256 I C 0.360 176.671 176.117 0.323 0.000 0.998 256 I CA -0.141 61.375 61.300 0.361 0.000 1.137 256 I CB 1.877 39.997 38.000 0.200 0.000 1.310 256 I HN 0.835 nan 8.210 nan 0.000 0.445 257 G N 2.914 111.917 108.800 0.338 0.000 2.564 257 G HA2 0.592 4.619 3.960 0.111 0.000 0.139 257 G HA3 0.592 4.619 3.960 0.111 0.000 0.139 257 G C -0.478 174.582 174.900 0.267 0.000 1.147 257 G CA 0.048 45.310 45.100 0.269 0.000 1.031 257 G HN 1.542 nan 8.290 nan 0.000 0.482 258 G N -1.117 107.867 108.800 0.306 0.000 2.356 258 G HA2 0.474 4.501 3.960 0.111 0.000 0.288 258 G HA3 0.474 4.501 3.960 0.111 0.000 0.288 258 G C -1.286 173.645 174.900 0.052 0.000 1.302 258 G CA -0.156 45.018 45.100 0.124 0.000 0.887 258 G HN 0.613 nan 8.290 nan 0.000 0.521 259 K N 0.346 120.700 120.400 -0.077 0.000 2.098 259 K HA 0.496 4.883 4.320 0.111 0.000 0.244 259 K C -2.412 174.173 176.600 -0.025 0.000 1.014 259 K CA -1.496 54.791 56.287 0.001 0.000 0.917 259 K CB 0.960 33.484 32.500 0.040 0.000 1.072 259 K HN 0.138 nan 8.250 nan 0.000 0.477 260 P HA -0.098 nan 4.420 nan 0.000 0.261 260 P C -0.336 176.984 177.300 0.034 0.000 1.183 260 P CA 0.710 63.836 63.100 0.043 0.000 0.761 260 P CB 0.205 31.942 31.700 0.062 0.000 0.785 261 N N 0.999 119.724 118.700 0.042 0.000 2.741 261 N HA -0.222 4.585 4.740 0.111 0.000 0.251 261 N C -0.654 174.802 175.510 -0.090 0.000 1.112 261 N CA 1.674 54.738 53.050 0.024 0.000 0.750 261 N CB -1.479 37.087 38.487 0.131 0.000 1.119 261 N HN 0.616 nan 8.380 nan 0.000 0.561 262 S N -1.000 114.594 115.700 -0.176 0.000 2.385 262 S HA 0.692 5.229 4.470 0.111 0.000 0.191 262 S C 0.044 174.260 174.600 -0.639 0.000 1.196 262 S CA 0.161 58.173 58.200 -0.313 0.000 1.178 262 S CB 0.665 63.742 63.200 -0.206 0.000 1.258 262 S HN 0.602 nan 8.310 nan 0.000 0.430 263 A N 3.084 125.627 122.820 -0.462 0.000 2.388 263 A HA 0.750 5.137 4.320 0.111 0.000 0.257 263 A C -0.117 177.187 177.584 -0.466 0.000 1.095 263 A CA 0.017 51.814 52.037 -0.400 0.000 0.791 263 A CB 0.139 19.014 19.000 -0.209 0.000 1.029 263 A HN 0.786 nan 8.150 nan 0.000 0.489 264 H N -0.280 118.621 119.070 -0.281 0.000 2.946 264 H HA 0.376 5.000 4.556 0.113 0.000 0.365 264 H C -1.750 173.353 175.328 -0.376 0.000 1.197 264 H CA -0.584 55.174 56.048 -0.484 0.000 1.131 264 H CB 1.297 30.320 29.762 -1.231 0.000 1.849 264 H HN 0.643 nan 8.280 nan 0.000 0.555 265 Y N 2.191 122.371 120.300 -0.199 0.000 2.417 265 Y HA 0.346 4.963 4.550 0.112 0.000 0.336 265 Y C -1.430 174.435 175.900 -0.059 0.000 0.961 265 Y CA -1.721 56.348 58.100 -0.053 0.000 1.215 265 Y CB -0.394 38.099 38.460 0.055 0.000 1.120 265 Y HN 0.352 nan 8.280 nan 0.000 0.499 266 F N 7.497 127.559 119.950 0.186 0.000 2.438 266 F HA 0.248 4.842 4.527 0.111 0.000 0.356 266 F C 1.317 177.114 175.800 -0.005 0.000 1.099 266 F CA -0.386 57.694 58.000 0.132 0.000 1.185 266 F CB 0.840 40.037 39.000 0.328 0.000 1.115 266 F HN 0.572 nan 8.300 nan 0.000 0.526 267 I N -0.283 120.278 120.570 -0.015 0.000 4.082 267 I HA 0.676 4.912 4.170 0.111 0.000 0.337 267 I C 0.637 176.820 176.117 0.110 0.000 1.352 267 I CA 0.051 61.342 61.300 -0.015 0.000 1.097 267 I CB 0.153 38.021 38.000 -0.220 0.000 1.048 267 I HN 0.621 nan 8.210 nan 0.000 0.393 268 G N 1.174 109.815 108.800 -0.265 0.000 2.335 268 G HA2 0.411 4.438 3.960 0.111 0.000 0.291 268 G HA3 0.411 4.438 3.960 0.111 0.000 0.291 268 G C -1.985 172.619 174.900 -0.493 0.000 1.261 268 G CA -0.099 44.735 45.100 -0.444 0.000 0.871 268 G HN 0.413 nan 8.290 nan 0.000 0.491 269 Y N -2.609 117.523 120.300 -0.280 0.000 2.677 269 Y HA 0.792 5.410 4.550 0.113 0.000 0.334 269 Y C -1.705 174.199 175.900 0.008 0.000 1.196 269 Y CA -1.359 56.647 58.100 -0.156 0.000 1.059 269 Y CB 1.681 40.011 38.460 -0.215 0.000 1.315 269 Y HN 1.329 nan 8.280 nan 0.000 0.455 270 V N 3.121 123.099 119.914 0.107 0.000 2.653 270 V HA 0.715 4.902 4.120 0.111 0.000 0.298 270 V C 0.260 176.464 176.094 0.183 0.000 1.097 270 V CA 0.411 62.727 62.300 0.027 0.000 0.908 270 V CB 0.835 32.650 31.823 -0.014 0.000 1.024 270 V HN 2.213 nan 8.190 nan 0.000 0.435 271 G N 6.445 115.376 108.800 0.219 0.000 2.561 271 G HA2 -0.224 3.802 3.960 0.111 0.000 0.289 271 G HA3 -0.224 3.802 3.960 0.111 0.000 0.289 271 G C 0.177 175.197 174.900 0.200 0.000 1.169 271 G CA 0.601 45.810 45.100 0.181 0.000 0.980 271 G HN 0.978 nan 8.290 nan 0.000 0.550 272 E N 2.775 123.050 120.200 0.125 0.000 2.499 272 E HA 0.300 4.717 4.350 0.111 0.000 0.207 272 E C 0.341 176.995 176.600 0.089 0.000 1.034 272 E CA 0.285 56.735 56.400 0.083 0.000 1.098 272 E CB 0.370 30.103 29.700 0.055 0.000 1.148 272 E HN 0.655 nan 8.360 nan 0.000 0.447 273 E N 0.611 120.891 120.200 0.134 0.000 2.248 273 E HA 0.434 4.850 4.350 0.111 0.000 0.267 273 E C -0.385 176.311 176.600 0.161 0.000 0.877 273 E CA -0.673 55.807 56.400 0.133 0.000 0.759 273 E CB 2.346 32.122 29.700 0.127 0.000 1.182 273 E HN -0.004 nan 8.360 nan 0.000 0.418 274 L N 2.991 124.310 121.223 0.161 0.000 2.375 274 L HA 0.475 4.881 4.340 0.111 0.000 0.271 274 L C -0.098 176.932 176.870 0.267 0.000 1.107 274 L CA -0.565 54.377 54.840 0.170 0.000 0.806 274 L CB 0.672 42.825 42.059 0.158 0.000 1.146 274 L HN 0.378 nan 8.230 nan 0.000 0.447 275 I N 2.228 122.896 120.570 0.164 0.000 2.412 275 I HA 0.401 4.638 4.170 0.111 0.000 0.296 275 I C -0.837 175.354 176.117 0.123 0.000 0.987 275 I CA -0.596 60.744 61.300 0.067 0.000 1.180 275 I CB 1.392 39.387 38.000 -0.007 0.000 1.340 275 I HN 0.496 nan 8.210 nan 0.000 0.455 276 Y N 4.187 124.413 120.300 -0.123 0.000 2.670 276 Y HA 0.726 5.345 4.550 0.116 0.000 0.334 276 Y C -1.938 173.784 175.900 -0.297 0.000 1.185 276 Y CA -1.440 56.495 58.100 -0.275 0.000 1.053 276 Y CB 1.056 39.203 38.460 -0.523 0.000 1.298 276 Y HN 0.252 nan 8.280 nan 0.000 0.459 277 L N 2.465 123.656 121.223 -0.053 0.000 2.307 277 L HA 0.423 4.830 4.340 0.111 0.000 0.284 277 L C -1.032 175.969 176.870 0.218 0.000 1.023 277 L CA -0.676 54.137 54.840 -0.046 0.000 0.810 277 L CB 1.526 43.621 42.059 0.060 0.000 1.231 277 L HN 0.668 nan 8.230 nan 0.000 0.423 278 D N 4.775 125.316 120.400 0.235 0.000 2.303 278 D HA 0.270 4.977 4.640 0.111 0.000 0.236 278 D C -1.784 174.724 176.300 0.347 0.000 1.068 278 D CA -1.908 52.277 54.000 0.307 0.000 0.830 278 D CB 2.215 43.146 40.800 0.219 0.000 1.109 278 D HN 0.215 nan 8.370 nan 0.000 0.496 279 P HA 0.079 nan 4.420 nan 0.000 0.245 279 P C 0.452 177.436 177.300 -0.526 0.000 1.206 279 P CA 0.017 62.992 63.100 -0.208 0.000 0.781 279 P CB 0.218 31.761 31.700 -0.262 0.000 0.994 280 A N 0.182 122.780 122.820 -0.369 0.000 2.358 280 A HA 0.177 4.563 4.320 0.111 0.000 0.232 280 A C 0.203 177.708 177.584 -0.131 0.000 1.498 280 A CA 0.593 52.386 52.037 -0.407 0.000 1.400 280 A CB -1.335 17.608 19.000 -0.096 0.000 0.852 280 A HN 0.104 nan 8.150 nan 0.000 0.605 281 T N 0.468 114.927 114.554 -0.158 0.000 2.881 281 T HA 0.348 4.765 4.350 0.111 0.000 0.291 281 T C -0.265 174.435 174.700 -0.000 0.000 0.990 281 T CA -0.257 61.837 62.100 -0.010 0.000 0.976 281 T CB 1.421 70.299 68.868 0.016 0.000 0.970 281 T HN 0.181 nan 8.240 nan 0.000 0.438 282 T N 4.868 119.479 114.554 0.095 0.000 2.749 282 T HA 0.376 4.793 4.350 0.111 0.000 0.295 282 T C -0.037 174.650 174.700 -0.022 0.000 0.936 282 T CA -0.420 61.723 62.100 0.071 0.000 1.060 282 T CB 0.557 69.454 68.868 0.048 0.000 0.904 282 T HN 0.469 nan 8.240 nan 0.000 0.500 283 Q N 3.031 122.792 119.800 -0.065 0.000 2.387 283 Q HA 0.390 4.797 4.340 0.111 0.000 0.273 283 Q C -2.612 173.351 176.000 -0.063 0.000 1.089 283 Q CA -2.484 53.262 55.803 -0.095 0.000 0.824 283 Q CB 2.006 30.624 28.738 -0.200 0.000 1.367 283 Q HN 0.330 nan 8.270 nan 0.000 0.443 284 P HA 0.001 nan 4.420 nan 0.000 0.269 284 P C -1.117 176.186 177.300 0.005 0.000 1.209 284 P CA 0.065 63.154 63.100 -0.020 0.000 0.776 284 P CB 0.512 32.204 31.700 -0.013 0.000 0.876 285 A N 2.957 125.813 122.820 0.061 0.000 2.498 285 A HA 0.159 4.546 4.320 0.111 0.000 0.239 285 A C 0.083 177.729 177.584 0.103 0.000 1.068 285 A CA -0.138 51.980 52.037 0.135 0.000 0.766 285 A CB -0.294 18.831 19.000 0.208 0.000 1.003 285 A HN 0.400 nan 8.150 nan 0.000 0.497 286 V N 1.862 121.863 119.914 0.145 0.000 2.521 286 V HA 0.455 4.641 4.120 0.111 0.000 0.286 286 V C 0.989 177.161 176.094 0.131 0.000 1.034 286 V CA 0.837 63.226 62.300 0.148 0.000 1.045 286 V CB 0.524 32.509 31.823 0.271 0.000 0.974 286 V HN 1.039 nan 8.190 nan 0.000 0.480 287 E N 5.678 125.936 120.200 0.097 0.000 2.167 287 E HA 0.552 4.969 4.350 0.111 0.000 0.247 287 E C -1.704 174.938 176.600 0.070 0.000 0.961 287 E CA -1.542 54.903 56.400 0.075 0.000 0.797 287 E CB 0.038 29.771 29.700 0.055 0.000 1.182 287 E HN 0.804 nan 8.360 nan 0.000 0.437 295 P HA 0.113 nan 4.420 nan 0.000 0.266 295 P C -0.408 177.168 177.300 0.461 0.000 1.215 295 P CA 0.266 63.567 63.100 0.336 0.000 0.763 295 P CB 0.764 32.600 31.700 0.227 0.000 0.806 296 D N 1.222 121.962 120.400 0.566 0.000 2.440 296 D HA -0.014 4.693 4.640 0.111 0.000 0.216 296 D C 0.919 177.544 176.300 0.543 0.000 1.150 296 D CA -0.021 54.386 54.000 0.678 0.000 0.832 296 D CB -0.151 41.104 40.800 0.758 0.000 0.992 296 D HN 0.305 nan 8.370 nan 0.000 0.502 297 E N 0.624 121.078 120.200 0.422 0.000 2.153 297 E HA -0.157 4.260 4.350 0.111 0.000 0.194 297 E C 1.613 178.301 176.600 0.148 0.000 0.988 297 E CA 1.459 58.051 56.400 0.321 0.000 0.811 297 E CB 0.082 29.959 29.700 0.295 0.000 0.746 297 E HN 0.403 nan 8.360 nan 0.000 0.466 298 S N -0.162 115.539 115.700 0.001 0.000 2.555 298 S HA -0.058 4.478 4.470 0.111 0.000 0.230 298 S C 1.156 175.511 174.600 -0.408 0.000 0.978 298 S CA 0.395 58.468 58.200 -0.213 0.000 0.934 298 S CB -0.295 62.661 63.200 -0.407 0.000 0.766 298 S HN 0.152 nan 8.310 nan 0.000 0.533 299 F N 1.524 121.427 119.950 -0.079 0.000 2.639 299 F HA 0.397 4.991 4.527 0.111 0.000 0.300 299 F C 0.778 176.212 175.800 -0.610 0.000 1.109 299 F CA -0.490 57.307 58.000 -0.339 0.000 1.335 299 F CB 0.230 38.997 39.000 -0.388 0.000 1.014 299 F HN 0.263 nan 8.300 nan 0.000 0.537 300 H N -0.599 118.499 119.070 0.047 0.000 2.840 300 H HA 0.180 4.803 4.556 0.112 0.000 0.340 300 H C -0.940 174.328 175.328 -0.101 0.000 1.004 300 H CA -0.985 54.949 56.048 -0.190 0.000 1.288 300 H CB 1.722 30.978 29.762 -0.842 0.000 1.607 300 H HN -0.045 nan 8.280 nan 0.000 0.522 301 C N 4.878 123.985 119.300 -0.322 0.000 2.311 301 C HA 0.127 4.654 4.460 0.111 0.000 0.357 301 C C 0.880 175.590 174.990 -0.468 0.000 1.086 301 C CA -0.270 58.238 59.018 -0.849 0.000 1.486 301 C CB -1.447 25.361 27.740 -1.554 0.000 1.974 301 C HN 0.709 nan 8.230 nan 0.000 0.508 302 Q N 3.795 123.332 119.800 -0.439 0.000 2.894 302 Q HA 0.257 4.664 4.340 0.111 0.000 0.358 302 Q C -0.597 174.980 176.000 -0.705 0.000 1.155 302 Q CA 0.343 55.884 55.803 -0.437 0.000 0.960 302 Q CB 0.079 28.636 28.738 -0.302 0.000 1.428 302 Q HN 0.846 nan 8.270 nan 0.000 0.437 303 H N -0.664 118.248 119.070 -0.264 0.000 2.946 303 H HA 0.349 4.972 4.556 0.111 0.000 0.365 303 H C -2.394 172.794 175.328 -0.234 0.000 1.197 303 H CA -2.399 53.506 56.048 -0.239 0.000 1.131 303 H CB 1.139 30.747 29.762 -0.256 0.000 1.849 303 H HN 0.081 nan 8.280 nan 0.000 0.555 304 P HA -0.002 nan 4.420 nan 0.000 0.264 304 P C -2.529 174.612 177.300 -0.265 0.000 1.193 304 P CA -0.865 62.126 63.100 -0.181 0.000 0.763 304 P CB -0.082 31.484 31.700 -0.225 0.000 0.810 305 P HA -0.039 nan 4.420 nan 0.000 0.264 305 P C 0.060 177.096 177.300 -0.439 0.000 1.183 305 P CA 0.016 62.925 63.100 -0.317 0.000 0.763 305 P CB 0.395 31.998 31.700 -0.162 0.000 0.807 306 C N 4.447 123.378 119.300 -0.616 0.000 2.679 306 C HA 0.232 4.759 4.460 0.111 0.000 0.417 306 C C 1.290 175.816 174.990 -0.773 0.000 1.302 306 C CA 0.056 58.581 59.018 -0.822 0.000 1.973 306 C CB -0.868 26.018 27.740 -1.423 0.000 2.715 306 C HN 0.577 nan 8.230 nan 0.000 0.628 307 R N 1.985 122.241 120.500 -0.406 0.000 2.725 307 R HA 0.774 5.181 4.340 0.111 0.000 0.277 307 R C -0.882 175.543 176.300 0.207 0.000 0.987 307 R CA -0.474 55.596 56.100 -0.050 0.000 0.901 307 R CB 1.735 32.006 30.300 -0.049 0.000 1.207 307 R HN 0.885 nan 8.270 nan 0.000 0.463 308 M N -1.112 118.688 119.600 0.332 0.000 2.465 308 M HA 0.418 4.965 4.480 0.111 0.000 0.284 308 M C -0.816 175.602 176.300 0.197 0.000 1.212 308 M CA -0.768 54.704 55.300 0.286 0.000 0.910 308 M CB 2.238 35.057 32.600 0.365 0.000 1.725 308 M HN 0.387 nan 8.290 nan 0.000 0.477 309 S N 1.387 117.167 115.700 0.134 0.000 2.546 309 S HA 0.205 4.742 4.470 0.111 0.000 0.290 309 S C 1.039 175.680 174.600 0.069 0.000 1.290 309 S CA -0.383 57.872 58.200 0.092 0.000 1.069 309 S CB -0.060 63.183 63.200 0.072 0.000 0.846 309 S HN 0.737 nan 8.310 nan 0.000 0.495 310 I N 4.580 125.175 120.570 0.041 0.000 2.315 310 I HA -0.245 3.991 4.170 0.111 0.000 0.251 310 I C 2.549 178.665 176.117 -0.001 0.000 1.125 310 I CA 1.499 62.795 61.300 -0.006 0.000 1.392 310 I CB -0.613 37.375 38.000 -0.020 0.000 1.065 310 I HN 0.829 nan 8.210 nan 0.000 0.424 311 A N 0.346 123.179 122.820 0.022 0.000 2.019 311 A HA -0.200 4.187 4.320 0.111 0.000 0.219 311 A C 2.078 179.681 177.584 0.031 0.000 1.164 311 A CA 1.489 53.542 52.037 0.027 0.000 0.644 311 A CB -0.471 18.548 19.000 0.032 0.000 0.805 311 A HN 0.509 nan 8.150 nan 0.000 0.449 312 E N -0.980 119.244 120.200 0.040 0.000 2.481 312 E HA 0.066 4.483 4.350 0.111 0.000 0.195 312 E C -0.076 176.549 176.600 0.041 0.000 1.047 312 E CA -0.446 55.985 56.400 0.051 0.000 0.867 312 E CB -0.084 29.662 29.700 0.078 0.000 0.858 312 E HN 0.485 nan 8.360 nan 0.000 0.513 313 L N 2.686 123.910 121.223 0.001 0.000 2.462 313 L HA 0.031 4.438 4.340 0.111 0.000 0.272 313 L C -0.391 176.475 176.870 -0.006 0.000 1.166 313 L CA 0.190 55.003 54.840 -0.044 0.000 0.880 313 L CB 0.362 42.315 42.059 -0.177 0.000 1.142 313 L HN -0.195 nan 8.230 nan 0.000 0.473 314 D N 7.346 127.757 120.400 0.019 0.000 2.372 314 D HA 0.163 4.870 4.640 0.111 0.000 0.243 314 D C -1.490 174.823 176.300 0.021 0.000 1.121 314 D CA -1.413 52.605 54.000 0.031 0.000 0.898 314 D CB 0.803 41.629 40.800 0.045 0.000 1.202 314 D HN 0.451 nan 8.370 nan 0.000 0.428 315 P HA -0.088 nan 4.420 nan 0.000 0.225 315 P C -0.216 177.091 177.300 0.012 0.000 1.148 315 P CA 0.511 63.617 63.100 0.011 0.000 0.779 315 P CB 0.354 32.066 31.700 0.020 0.000 0.780 316 S N 1.505 117.224 115.700 0.033 0.000 2.416 316 S HA 0.374 4.911 4.470 0.111 0.000 0.302 316 S C 0.717 175.352 174.600 0.057 0.000 1.120 316 S CA -0.376 57.850 58.200 0.043 0.000 1.067 316 S CB -0.607 62.627 63.200 0.057 0.000 1.057 316 S HN 0.152 nan 8.310 nan 0.000 0.518 317 I N -0.752 119.848 120.570 0.050 0.000 3.343 317 I HA 1.014 5.251 4.170 0.111 0.000 0.315 317 I C -1.068 175.087 176.117 0.063 0.000 1.153 317 I CA -1.741 59.603 61.300 0.073 0.000 0.952 317 I CB 2.029 40.065 38.000 0.060 0.000 1.287 317 I HN 0.411 nan 8.210 nan 0.000 0.472 318 A N 1.948 124.812 122.820 0.074 0.000 2.414 318 A HA 0.692 5.078 4.320 0.111 0.000 0.286 318 A C -1.126 176.471 177.584 0.022 0.000 1.073 318 A CA -0.497 51.567 52.037 0.045 0.000 0.727 318 A CB 1.284 20.316 19.000 0.052 0.000 1.215 318 A HN 0.485 nan 8.150 nan 0.000 0.430 319 V N 1.815 121.712 119.914 -0.029 0.000 2.481 319 V HA 0.743 4.930 4.120 0.111 0.000 0.286 319 V C 0.905 176.850 176.094 -0.249 0.000 1.042 319 V CA 0.193 62.407 62.300 -0.144 0.000 0.928 319 V CB 1.620 33.393 31.823 -0.084 0.000 0.986 319 V HN 1.128 nan 8.190 nan 0.000 0.462 320 G N 2.980 111.535 108.800 -0.409 0.000 2.482 320 G HA2 0.779 4.805 3.960 0.111 0.000 0.317 320 G HA3 0.779 4.805 3.960 0.111 0.000 0.317 320 G C -1.529 172.962 174.900 -0.681 0.000 1.241 320 G CA -0.392 44.491 45.100 -0.362 0.000 0.967 320 G HN 0.419 nan 8.290 nan 0.000 0.482 321 F N -0.047 119.870 119.950 -0.055 0.000 2.601 321 F HA 0.585 5.179 4.527 0.112 0.000 0.309 321 F C -0.946 174.844 175.800 -0.017 0.000 1.089 321 F CA -0.880 57.071 58.000 -0.081 0.000 0.940 321 F CB 2.884 41.640 39.000 -0.406 0.000 1.273 321 F HN 0.445 nan 8.300 nan 0.000 0.450 322 F N 2.527 122.531 119.950 0.090 0.000 2.493 322 F HA 0.646 5.240 4.527 0.112 0.000 0.329 322 F C -1.105 174.733 175.800 0.063 0.000 1.126 322 F CA -1.250 56.764 58.000 0.024 0.000 0.937 322 F CB 1.074 40.075 39.000 0.003 0.000 1.146 322 F HN 0.438 nan 8.300 nan 0.000 0.442 323 C N 6.819 125.777 119.300 -0.570 0.000 2.409 323 C HA 0.481 5.008 4.460 0.111 0.000 0.297 323 C C 1.248 175.896 174.990 -0.570 0.000 1.083 323 C CA -0.305 58.492 59.018 -0.368 0.000 1.515 323 C CB -0.022 27.721 27.740 0.006 0.000 1.869 323 C HN 1.072 nan 8.230 nan 0.000 0.413 324 K N 1.421 121.376 120.400 -0.741 0.000 2.063 324 K HA -0.051 4.336 4.320 0.111 0.000 0.208 324 K C 1.012 177.529 176.600 -0.139 0.000 1.048 324 K CA 2.171 58.179 56.287 -0.465 0.000 0.928 324 K CB -0.588 31.818 32.500 -0.155 0.000 0.713 324 K HN 0.813 nan 8.250 nan 0.000 0.442 325 T N -3.859 110.549 114.554 -0.244 0.000 2.940 325 T HA 0.411 4.828 4.350 0.111 0.000 0.288 325 T C 0.811 174.905 174.700 -1.010 0.000 1.045 325 T CA 0.021 61.830 62.100 -0.484 0.000 1.018 325 T CB 2.028 70.721 68.868 -0.291 0.000 1.151 325 T HN 0.341 nan 8.240 nan 0.000 0.529 326 E N 0.130 119.395 120.200 -1.559 0.000 2.153 326 E HA -0.186 4.230 4.350 0.111 0.000 0.194 326 E C 0.991 177.204 176.600 -0.646 0.000 0.988 326 E CA 1.530 56.901 56.400 -1.714 0.000 0.811 326 E CB -0.212 28.739 29.700 -1.248 0.000 0.746 326 E HN 0.721 nan 8.360 nan 0.000 0.466 327 D N 0.532 120.679 120.400 -0.420 0.000 2.178 327 D HA -0.135 4.572 4.640 0.111 0.000 0.202 327 D C 1.362 177.575 176.300 -0.146 0.000 0.974 327 D CA 1.117 54.986 54.000 -0.217 0.000 0.841 327 D CB -0.033 40.673 40.800 -0.155 0.000 0.953 327 D HN 0.225 nan 8.370 nan 0.000 0.478 328 D N -0.375 119.933 120.400 -0.154 0.000 2.117 328 D HA -0.153 4.554 4.640 0.111 0.000 0.198 328 D C 1.788 178.122 176.300 0.056 0.000 0.982 328 D CA 0.521 54.495 54.000 -0.044 0.000 0.828 328 D CB -0.293 40.465 40.800 -0.069 0.000 0.967 328 D HN 0.205 nan 8.370 nan 0.000 0.464 329 F N 2.420 122.289 119.950 -0.135 0.000 2.134 329 F HA -0.140 4.453 4.527 0.111 0.000 0.299 329 F C 1.855 177.706 175.800 0.086 0.000 1.097 329 F CA 1.077 59.090 58.000 0.022 0.000 1.264 329 F CB -0.288 38.737 39.000 0.042 0.000 1.001 329 F HN -0.165 nan 8.300 nan 0.000 0.479 330 N N 0.602 119.215 118.700 -0.144 0.000 2.120 330 N HA -0.196 4.611 4.740 0.111 0.000 0.188 330 N C 1.628 177.031 175.510 -0.177 0.000 1.024 330 N CA 1.636 54.552 53.050 -0.224 0.000 0.852 330 N CB -0.832 37.572 38.487 -0.137 0.000 1.003 330 N HN 0.429 nan 8.380 nan 0.000 0.424 331 D N -0.266 120.080 120.400 -0.090 0.000 2.117 331 D HA -0.169 4.538 4.640 0.111 0.000 0.197 331 D C 1.882 178.145 176.300 -0.062 0.000 0.987 331 D CA 0.877 54.840 54.000 -0.061 0.000 0.829 331 D CB -0.182 40.612 40.800 -0.010 0.000 0.961 331 D HN 0.322 nan 8.370 nan 0.000 0.460 332 W N 0.687 121.875 121.300 -0.187 0.000 2.335 332 W HA -0.257 4.469 4.660 0.111 0.000 0.311 332 W C 2.372 178.727 176.519 -0.273 0.000 1.213 332 W CA 1.756 58.972 57.345 -0.215 0.000 1.274 332 W CB -0.750 28.592 29.460 -0.197 0.000 1.148 332 W HN 0.093 nan 8.180 nan 0.000 0.498 333 C N 0.017 119.081 119.300 -0.393 0.000 2.398 333 C HA -0.258 4.268 4.460 0.111 0.000 0.276 333 C C 2.665 177.370 174.990 -0.474 0.000 1.222 333 C CA 1.674 60.351 59.018 -0.569 0.000 1.746 333 C CB -1.574 25.889 27.740 -0.461 0.000 2.039 333 C HN 0.561 nan 8.230 nan 0.000 0.470 334 Q N 0.902 120.504 119.800 -0.329 0.000 2.084 334 Q HA -0.187 4.220 4.340 0.111 0.000 0.202 334 Q C 2.127 177.963 176.000 -0.273 0.000 0.978 334 Q CA 1.812 57.467 55.803 -0.248 0.000 0.844 334 Q CB -0.452 28.185 28.738 -0.169 0.000 0.898 334 Q HN 0.695 nan 8.270 nan 0.000 0.426 335 Q N -0.908 118.704 119.800 -0.313 0.000 2.119 335 Q HA -0.092 4.314 4.340 0.111 0.000 0.201 335 Q C 2.139 177.906 176.000 -0.388 0.000 0.972 335 Q CA 1.520 57.148 55.803 -0.292 0.000 0.847 335 Q CB 0.034 28.629 28.738 -0.238 0.000 0.903 335 Q HN 0.269 nan 8.270 nan 0.000 0.433 336 V N 1.532 121.083 119.914 -0.605 0.000 2.307 336 V HA -0.293 3.894 4.120 0.111 0.000 0.245 336 V C 2.703 178.556 176.094 -0.401 0.000 1.045 336 V CA 2.368 64.314 62.300 -0.589 0.000 1.024 336 V CB -1.037 30.279 31.823 -0.845 0.000 0.651 336 V HN 0.461 nan 8.190 nan 0.000 0.449 337 K N 0.554 120.742 120.400 -0.353 0.000 2.044 337 K HA -0.290 4.096 4.320 0.111 0.000 0.210 337 K C 2.366 178.835 176.600 -0.218 0.000 1.049 337 K CA 2.651 58.788 56.287 -0.250 0.000 0.927 337 K CB -1.419 30.955 32.500 -0.209 0.000 0.713 337 K HN 0.603 nan 8.250 nan 0.000 0.443 338 K N 0.339 120.607 120.400 -0.220 0.000 2.127 338 K HA 0.013 4.400 4.320 0.111 0.000 0.208 338 K C 1.584 178.055 176.600 -0.215 0.000 1.047 338 K CA 1.646 57.818 56.287 -0.191 0.000 0.927 338 K CB -1.033 31.358 32.500 -0.181 0.000 0.716 338 K HN 0.377 nan 8.250 nan 0.000 0.450 346 L N 2.277 123.430 121.223 -0.117 0.000 2.331 346 L HA 0.503 4.910 4.340 0.111 0.000 0.275 346 L C -2.400 174.489 176.870 0.033 0.000 1.022 346 L CA -2.268 52.513 54.840 -0.098 0.000 0.812 346 L CB 1.899 43.799 42.059 -0.266 0.000 1.257 346 L HN 0.259 nan 8.230 nan 0.000 0.435 347 P HA 0.197 nan 4.420 nan 0.000 0.277 347 P C -0.167 177.161 177.300 0.047 0.000 1.240 347 P CA -0.450 62.611 63.100 -0.065 0.000 0.798 347 P CB 1.368 32.973 31.700 -0.159 0.000 0.979 348 M N 1.144 120.654 119.600 -0.150 0.000 2.516 348 M HA 0.158 4.705 4.480 0.111 0.000 0.259 348 M C 0.056 176.391 176.300 0.060 0.000 1.146 348 M CA 1.061 56.310 55.300 -0.086 0.000 1.122 348 M CB -0.016 32.593 32.600 0.015 0.000 1.341 348 M HN 0.377 nan 8.290 nan 0.000 0.478 349 F N -1.227 118.762 119.950 0.064 0.000 2.741 349 F HA 0.569 5.162 4.527 0.111 0.000 0.311 349 F C -1.272 174.567 175.800 0.065 0.000 1.149 349 F CA -1.705 56.341 58.000 0.078 0.000 0.930 349 F CB 0.790 39.866 39.000 0.126 0.000 1.312 349 F HN -0.036 nan 8.300 nan 0.000 0.450 350 E N 1.567 121.936 120.200 0.282 0.000 2.256 350 E HA 0.645 5.062 4.350 0.111 0.000 0.267 350 E C -2.062 174.690 176.600 0.253 0.000 0.892 350 E CA -1.149 55.343 56.400 0.153 0.000 0.775 350 E CB 2.804 32.551 29.700 0.078 0.000 1.207 350 E HN 0.685 nan 8.360 nan 0.000 0.420 351 L N 3.240 124.555 121.223 0.153 0.000 2.275 351 L HA 0.411 4.818 4.340 0.111 0.000 0.288 351 L C -0.730 176.197 176.870 0.095 0.000 1.046 351 L CA -0.472 54.459 54.840 0.152 0.000 0.805 351 L CB 1.363 43.446 42.059 0.041 0.000 1.193 351 L HN 0.587 nan 8.230 nan 0.000 0.426 352 V N 1.707 121.693 119.914 0.119 0.000 3.078 352 V HA 0.640 4.827 4.120 0.111 0.000 0.311 352 V C 0.519 176.668 176.094 0.091 0.000 1.138 352 V CA -0.658 61.692 62.300 0.085 0.000 1.007 352 V CB 1.903 33.775 31.823 0.082 0.000 1.045 352 V HN 0.698 nan 8.190 nan 0.000 0.432 353 E N 1.298 121.538 120.200 0.067 0.000 2.033 353 E HA 0.109 4.525 4.350 0.111 0.000 0.189 353 E C 1.158 177.797 176.600 0.065 0.000 0.979 353 E CA 1.897 58.338 56.400 0.068 0.000 0.802 353 E CB 0.048 29.776 29.700 0.048 0.000 0.763 353 E HN 1.024 nan 8.360 nan 0.000 0.449 354 Q N 0.000 119.832 119.800 0.053 0.000 2.315 354 Q HA 0.000 4.407 4.340 0.111 0.000 0.214 354 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 354 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481