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 1i3r_1_H DATA FIRST_RESID 1 DATA SEQUENCE GKKVITAFNE GLKGGGGSLV GGGSGGGGSR PWFLEYCKSE cHFYNGTQRV DATA SEQUENCE RLLVRYFYNL EENLRFDSDV GEFRAVTELG RPDAENWNSQ PEFLEQKRAE DATA SEQUENCE VDTVcRHNYE IFDNFLVPRR VEPTVTVYPT KTQPLEHHNL LVcSVSDFYP DATA SEQUENCE GNIEVRWFRN GKEEKTGIVS TGLVRNGDWT FQTLVMLETV PQSGEVYTcQ DATA SEQUENCE VEHPSLTDPV TVEWKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.847 174.900 -0.089 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 2 K N 1.066 121.416 120.400 -0.083 0.000 2.142 2 K HA 0.650 4.970 4.320 -0.000 0.000 0.250 2 K C 0.254 176.815 176.600 -0.065 0.000 1.148 2 K CA -0.441 55.792 56.287 -0.090 0.000 1.040 2 K CB 0.595 33.047 32.500 -0.080 0.000 1.569 2 K HN 0.614 nan 8.250 nan 0.000 0.361 3 K N 0.675 121.030 120.400 -0.075 0.000 2.174 3 K HA 0.394 4.714 4.320 -0.000 0.000 0.275 3 K C -0.428 176.145 176.600 -0.044 0.000 1.015 3 K CA -0.763 55.491 56.287 -0.055 0.000 0.933 3 K CB 1.472 33.919 32.500 -0.088 0.000 1.025 3 K HN 0.252 nan 8.250 nan 0.000 0.463 4 V N 5.891 125.816 119.914 0.018 0.000 2.479 4 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 4 V C 0.602 176.750 176.094 0.090 0.000 1.031 4 V CA -0.216 62.112 62.300 0.047 0.000 1.038 4 V CB 0.170 32.026 31.823 0.055 0.000 0.981 4 V HN 0.618 nan 8.190 nan 0.000 0.478 5 I N 5.375 125.970 120.570 0.041 0.000 2.471 5 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 5 I C 0.954 177.124 176.117 0.089 0.000 1.079 5 I CA 0.179 61.501 61.300 0.037 0.000 1.398 5 I CB 1.208 39.255 38.000 0.079 0.000 1.403 5 I HN 0.786 nan 8.210 nan 0.000 0.530 6 T N 3.395 118.020 114.554 0.118 0.000 2.928 6 T HA 0.779 5.129 4.350 -0.000 0.000 0.284 6 T C -0.222 174.462 174.700 -0.028 0.000 1.008 6 T CA -0.809 61.309 62.100 0.030 0.000 1.057 6 T CB 1.898 70.739 68.868 -0.044 0.000 1.018 6 T HN 0.630 nan 8.240 nan 0.000 0.493 7 A N 1.693 124.489 122.820 -0.039 0.000 2.330 7 A HA 0.750 5.070 4.320 -0.000 0.000 0.329 7 A C -0.539 177.000 177.584 -0.076 0.000 1.135 7 A CA -1.004 51.018 52.037 -0.025 0.000 0.817 7 A CB 0.498 19.545 19.000 0.079 0.000 1.269 7 A HN 0.762 nan 8.150 nan 0.000 0.469 8 F N 1.047 121.037 119.950 0.066 0.000 2.471 8 F HA 0.218 4.745 4.527 0.000 0.000 0.353 8 F C 0.979 176.806 175.800 0.045 0.000 1.113 8 F CA 0.559 58.583 58.000 0.040 0.000 1.262 8 F CB 0.695 39.716 39.000 0.034 0.000 1.146 8 F HN 0.685 nan 8.300 nan 0.000 0.578 9 N N 1.718 120.547 118.700 0.215 0.000 2.479 9 N HA 0.184 4.924 4.740 -0.000 0.000 0.285 9 N C -1.108 174.520 175.510 0.198 0.000 1.075 9 N CA -0.360 52.789 53.050 0.166 0.000 0.967 9 N CB 0.759 39.325 38.487 0.131 0.000 1.137 9 N HN 0.508 nan 8.380 nan 0.000 0.472 10 E N 0.934 121.235 120.200 0.168 0.000 2.204 10 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 10 E C -0.227 176.389 176.600 0.027 0.000 0.974 10 E CA -0.674 55.825 56.400 0.164 0.000 0.815 10 E CB 1.214 31.031 29.700 0.195 0.000 1.119 10 E HN 0.641 nan 8.360 nan 0.000 0.393 11 G N 2.946 111.624 108.800 -0.203 0.000 2.425 11 G HA2 0.397 4.357 3.960 -0.000 0.000 0.302 11 G HA3 0.397 4.357 3.960 -0.000 0.000 0.302 11 G C -0.837 174.035 174.900 -0.047 0.000 1.159 11 G CA -0.610 44.069 45.100 -0.700 0.000 0.865 11 G HN 0.383 nan 8.290 nan 0.000 0.515 12 L N 0.893 122.108 121.223 -0.014 0.000 2.326 12 L HA 0.332 4.672 4.340 -0.000 0.000 0.278 12 L C 0.631 177.677 176.870 0.293 0.000 1.092 12 L CA -0.074 54.853 54.840 0.145 0.000 0.810 12 L CB 1.252 43.326 42.059 0.025 0.000 1.153 12 L HN 0.508 nan 8.230 nan 0.000 0.439 13 K N 1.186 121.669 120.400 0.138 0.000 2.098 13 K HA 0.553 4.873 4.320 -0.000 0.000 0.261 13 K C 0.353 176.889 176.600 -0.106 0.000 0.987 13 K CA -0.423 55.807 56.287 -0.096 0.000 0.916 13 K CB 1.629 34.020 32.500 -0.182 0.000 1.039 13 K HN 0.791 nan 8.250 nan 0.000 0.455 14 G N 0.224 108.916 108.800 -0.179 0.000 2.828 14 G HA2 0.554 4.514 3.960 -0.000 0.000 0.244 14 G HA3 0.554 4.514 3.960 -0.000 0.000 0.244 14 G C -0.391 174.425 174.900 -0.140 0.000 1.365 14 G CA -0.753 44.269 45.100 -0.130 0.000 1.041 14 G HN 0.595 nan 8.290 nan 0.000 0.560 15 G N -2.528 106.205 108.800 -0.113 0.000 2.537 15 G HA2 0.669 4.629 3.960 -0.000 0.000 0.297 15 G HA3 0.669 4.629 3.960 -0.000 0.000 0.297 15 G C 0.319 175.150 174.900 -0.115 0.000 1.310 15 G CA 0.266 45.301 45.100 -0.107 0.000 1.027 15 G HN 1.973 nan 8.290 nan 0.000 0.505 16 G N -2.756 105.983 108.800 -0.102 0.000 2.663 16 G HA2 0.455 4.414 3.960 -0.000 0.000 0.686 16 G HA3 0.455 4.414 3.960 -0.000 0.000 0.686 16 G C 0.848 175.684 174.900 -0.108 0.000 1.246 16 G CA 0.542 45.584 45.100 -0.096 0.000 0.795 16 G HN 2.556 nan 8.290 nan 0.000 0.627 17 G N -1.003 107.744 108.800 -0.090 0.000 2.147 17 G HA2 0.047 4.007 3.960 -0.000 0.000 0.244 17 G HA3 0.047 4.007 3.960 -0.000 0.000 0.244 17 G C 0.701 175.551 174.900 -0.083 0.000 1.005 17 G CA 1.058 46.105 45.100 -0.088 0.000 0.713 17 G HN 2.031 nan 8.290 nan 0.000 0.515 18 S N -0.137 115.517 115.700 -0.076 0.000 2.546 18 S HA 0.437 4.907 4.470 -0.000 0.000 0.290 18 S C 0.683 175.251 174.600 -0.053 0.000 1.290 18 S CA 0.209 58.367 58.200 -0.070 0.000 1.069 18 S CB 0.732 63.895 63.200 -0.062 0.000 0.846 18 S HN 0.489 nan 8.310 nan 0.000 0.495 19 L N 2.952 124.146 121.223 -0.049 0.000 2.342 19 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 19 L C 1.106 177.964 176.870 -0.019 0.000 1.008 19 L CA -0.863 53.959 54.840 -0.031 0.000 0.818 19 L CB 1.462 43.506 42.059 -0.025 0.000 1.296 19 L HN 0.390 nan 8.230 nan 0.000 0.427 20 V N 1.393 121.300 119.914 -0.011 0.000 3.026 20 V HA 0.028 4.148 4.120 -0.000 0.000 0.265 20 V C 1.160 177.257 176.094 0.005 0.000 1.121 20 V CA 1.358 63.656 62.300 -0.005 0.000 1.142 20 V CB -1.441 30.380 31.823 -0.003 0.000 0.730 20 V HN 1.097 nan 8.190 nan 0.000 0.503 21 G N -0.927 107.879 108.800 0.010 0.000 2.549 21 G HA2 0.177 4.137 3.960 -0.000 0.000 0.404 21 G HA3 0.177 4.137 3.960 -0.000 0.000 0.404 21 G C 0.338 175.252 174.900 0.024 0.000 1.292 21 G CA -0.298 44.818 45.100 0.026 0.000 0.935 21 G HN 0.598 nan 8.290 nan 0.000 0.512 22 G N -1.501 107.316 108.800 0.028 0.000 2.868 22 G HA2 0.704 4.664 3.960 -0.000 0.000 0.201 22 G HA3 0.704 4.664 3.960 -0.000 0.000 0.201 22 G C 1.270 176.180 174.900 0.017 0.000 1.130 22 G CA 1.468 46.581 45.100 0.022 0.000 0.777 22 G HN 2.715 nan 8.290 nan 0.000 0.680 23 G N -0.506 108.303 108.800 0.014 0.000 3.017 23 G HA2 0.353 4.313 3.960 -0.000 0.000 0.680 23 G HA3 0.353 4.313 3.960 -0.000 0.000 0.680 23 G C -0.465 174.439 174.900 0.007 0.000 1.179 23 G CA 0.410 45.516 45.100 0.010 0.000 1.142 23 G HN 1.093 nan 8.290 nan 0.000 0.489 24 S N 0.284 115.983 115.700 -0.002 0.000 2.841 24 S HA 0.918 5.388 4.470 -0.000 0.000 0.318 24 S C 1.207 175.807 174.600 0.000 0.000 1.127 24 S CA 0.523 58.723 58.200 -0.001 0.000 0.883 24 S CB 1.105 64.299 63.200 -0.011 0.000 1.271 24 S HN 2.078 nan 8.310 nan 0.000 0.567 25 G N -0.329 108.477 108.800 0.010 0.000 2.368 25 G HA2 0.454 4.414 3.960 -0.000 0.000 0.233 25 G HA3 0.454 4.414 3.960 -0.000 0.000 0.233 25 G C 0.455 175.362 174.900 0.011 0.000 1.267 25 G CA 0.481 45.592 45.100 0.017 0.000 0.873 25 G HN 1.254 nan 8.290 nan 0.000 0.539 26 G N -0.604 108.205 108.800 0.015 0.000 2.336 26 G HA2 0.620 4.580 3.960 -0.000 0.000 0.286 26 G HA3 0.620 4.580 3.960 -0.000 0.000 0.286 26 G C 0.543 175.452 174.900 0.016 0.000 1.269 26 G CA 0.840 45.947 45.100 0.013 0.000 0.873 26 G HN 2.208 nan 8.290 nan 0.000 0.494 27 G N -1.272 107.538 108.800 0.017 0.000 3.586 27 G HA2 0.072 4.032 3.960 -0.000 0.000 0.212 27 G HA3 0.072 4.032 3.960 -0.000 0.000 0.212 27 G C 1.585 176.497 174.900 0.020 0.000 1.411 27 G CA 1.512 46.623 45.100 0.018 0.000 0.898 27 G HN 2.210 nan 8.290 nan 0.000 0.575 28 G N 0.727 109.539 108.800 0.019 0.000 2.709 28 G HA2 0.440 4.400 3.960 -0.000 0.000 0.208 28 G HA3 0.440 4.400 3.960 -0.000 0.000 0.208 28 G C 1.049 175.963 174.900 0.023 0.000 1.129 28 G CA 1.602 46.714 45.100 0.019 0.000 0.793 28 G HN 1.848 nan 8.290 nan 0.000 0.524 29 S N 0.352 116.069 115.700 0.029 0.000 2.562 29 S HA 0.293 4.763 4.470 -0.000 0.000 0.281 29 S C 0.287 174.918 174.600 0.052 0.000 1.333 29 S CA -0.618 57.607 58.200 0.041 0.000 1.052 29 S CB 1.517 64.751 63.200 0.057 0.000 0.884 29 S HN 0.369 nan 8.310 nan 0.000 0.506 30 R N 2.304 122.840 120.500 0.060 0.000 2.489 30 R HA 0.255 4.595 4.340 -0.000 0.000 0.287 30 R C -2.437 173.934 176.300 0.119 0.000 1.053 30 R CA -1.381 54.762 56.100 0.071 0.000 1.036 30 R CB -0.201 30.130 30.300 0.052 0.000 0.966 30 R HN 0.488 nan 8.270 nan 0.000 0.432 31 P HA 0.131 nan 4.420 nan 0.000 0.271 31 P C -1.225 176.013 177.300 -0.103 0.000 1.218 31 P CA -0.129 62.911 63.100 -0.099 0.000 0.780 31 P CB 0.430 32.110 31.700 -0.033 0.000 0.901 32 W N 1.126 121.991 121.300 -0.726 0.000 3.213 32 W HA 0.571 5.231 4.660 -0.000 0.000 0.318 32 W C -2.562 173.308 176.519 -1.082 0.000 1.248 32 W CA -0.925 56.050 57.345 -0.617 0.000 1.187 32 W CB 0.327 29.605 29.460 -0.304 0.000 1.403 32 W HN 0.142 nan 8.180 nan 0.000 0.556 33 F N 2.768 122.803 119.950 0.141 0.000 2.562 33 F HA 0.549 5.076 4.527 -0.000 0.000 0.319 33 F C -0.808 175.088 175.800 0.160 0.000 1.154 33 F CA -0.893 57.103 58.000 -0.007 0.000 0.931 33 F CB 1.910 40.970 39.000 0.099 0.000 1.198 33 F HN 0.169 nan 8.300 nan 0.000 0.444 34 L N 3.106 124.445 121.223 0.194 0.000 2.381 34 L HA 0.659 4.999 4.340 -0.000 0.000 0.274 34 L C -0.884 176.213 176.870 0.378 0.000 0.988 34 L CA -0.512 54.509 54.840 0.302 0.000 0.824 34 L CB 1.728 44.003 42.059 0.359 0.000 1.263 34 L HN 0.572 nan 8.230 nan 0.000 0.410 35 E N 3.825 124.266 120.200 0.402 0.000 2.073 35 E HA 0.314 4.664 4.350 -0.000 0.000 0.269 35 E C -2.114 174.761 176.600 0.459 0.000 0.917 35 E CA -0.226 56.442 56.400 0.446 0.000 0.757 35 E CB 0.587 30.501 29.700 0.357 0.000 1.111 35 E HN 0.428 nan 8.360 nan 0.000 0.410 36 Y N 4.124 124.626 120.300 0.336 0.000 2.376 36 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 36 Y C -1.499 174.607 175.900 0.343 0.000 0.965 36 Y CA -1.846 56.427 58.100 0.289 0.000 1.078 36 Y CB 1.304 39.903 38.460 0.231 0.000 1.193 36 Y HN 0.682 nan 8.280 nan 0.000 0.452 37 C N 7.348 126.680 119.300 0.053 0.000 2.535 37 C HA 0.695 5.155 4.460 -0.000 0.000 0.319 37 C C -1.644 173.170 174.990 -0.293 0.000 1.171 37 C CA -0.743 58.167 59.018 -0.181 0.000 1.394 37 C CB 0.457 28.111 27.740 -0.142 0.000 1.990 37 C HN 0.930 nan 8.230 nan 0.000 0.466 38 K N 4.043 124.258 120.400 -0.309 0.000 2.426 38 K HA 0.529 4.848 4.320 -0.000 0.000 0.254 38 K C -0.860 175.590 176.600 -0.251 0.000 0.936 38 K CA -0.162 55.987 56.287 -0.230 0.000 0.801 38 K CB 2.065 34.462 32.500 -0.172 0.000 1.139 38 K HN 0.636 nan 8.250 nan 0.000 0.424 39 S N 2.836 118.362 115.700 -0.290 0.000 2.520 39 S HA 0.183 4.653 4.470 -0.000 0.000 0.324 39 S C -0.807 173.583 174.600 -0.350 0.000 1.069 39 S CA -0.884 57.002 58.200 -0.525 0.000 1.121 39 S CB 0.665 63.141 63.200 -1.208 0.000 0.971 39 S HN 0.448 nan 8.310 nan 0.000 0.463 40 E N 1.289 121.345 120.200 -0.241 0.000 2.175 40 E HA 0.419 4.768 4.350 -0.000 0.000 0.278 40 E C -0.954 175.498 176.600 -0.248 0.000 0.969 40 E CA -0.736 55.538 56.400 -0.211 0.000 0.796 40 E CB 1.014 30.572 29.700 -0.236 0.000 1.104 40 E HN 0.396 nan 8.360 nan 0.000 0.395 41 c N 3.298 121.758 118.600 -0.233 0.000 2.281 41 c HA 0.290 4.860 4.570 -0.000 0.000 0.325 41 c C -0.247 173.440 174.090 -0.672 0.000 1.282 41 c CA -0.723 55.403 56.329 -0.338 0.000 1.640 41 c CB -0.530 41.895 42.510 -0.142 0.000 2.288 41 c HN 0.690 nan 8.230 nan 0.000 0.507 42 H N 2.830 121.614 119.070 -0.477 0.000 2.541 42 H HA 0.390 4.946 4.556 -0.000 0.000 0.316 42 H C -0.771 174.149 175.328 -0.681 0.000 1.043 42 H CA 0.010 55.805 56.048 -0.422 0.000 1.232 42 H CB 0.813 30.501 29.762 -0.123 0.000 1.406 42 H HN 0.510 nan 8.280 nan 0.000 0.469 43 F N 2.626 122.389 119.950 -0.312 0.000 2.450 43 F HA 0.322 4.849 4.527 -0.000 0.000 0.332 43 F C -0.381 175.017 175.800 -0.670 0.000 1.093 43 F CA -0.694 57.088 58.000 -0.363 0.000 1.003 43 F CB 1.089 39.904 39.000 -0.308 0.000 1.151 43 F HN 0.370 nan 8.300 nan 0.000 0.474 44 Y N 1.615 122.005 120.300 0.150 0.000 2.331 44 Y HA 0.306 4.856 4.550 -0.000 0.000 0.326 44 Y C -0.277 175.661 175.900 0.064 0.000 1.020 44 Y CA -1.672 56.482 58.100 0.090 0.000 1.136 44 Y CB 1.325 39.815 38.460 0.049 0.000 1.157 44 Y HN 0.586 nan 8.280 nan 0.000 0.444 45 N N 2.280 121.076 118.700 0.159 0.000 2.726 45 N HA -0.183 4.557 4.740 -0.000 0.000 0.253 45 N C 0.718 176.265 175.510 0.061 0.000 1.059 45 N CA 1.271 54.385 53.050 0.106 0.000 0.701 45 N CB -0.821 37.728 38.487 0.103 0.000 0.899 45 N HN 1.213 nan 8.380 nan 0.000 0.548 46 G N 0.614 109.426 108.800 0.021 0.000 2.611 46 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.301 46 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.301 46 G C 0.877 175.581 174.900 -0.327 0.000 1.233 46 G CA 1.903 46.907 45.100 -0.160 0.000 0.993 46 G HN 1.065 nan 8.290 nan 0.000 0.553 47 T N -0.992 113.412 114.554 -0.250 0.000 3.169 47 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 47 T C 1.836 176.560 174.700 0.039 0.000 1.111 47 T CA 1.407 63.459 62.100 -0.081 0.000 1.010 47 T CB 0.605 69.456 68.868 -0.028 0.000 0.984 47 T HN 0.736 nan 8.240 nan 0.000 0.537 48 Q N 1.365 121.193 119.800 0.047 0.000 2.045 48 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 48 Q C 1.082 177.129 176.000 0.079 0.000 0.991 48 Q CA 1.108 56.949 55.803 0.064 0.000 0.851 48 Q CB 0.145 28.924 28.738 0.069 0.000 0.911 48 Q HN 0.518 nan 8.270 nan 0.000 0.418 49 R N -0.101 120.474 120.500 0.125 0.000 2.513 49 R HA 0.476 4.816 4.340 -0.000 0.000 0.301 49 R C -1.914 174.497 176.300 0.186 0.000 0.968 49 R CA -0.412 55.768 56.100 0.133 0.000 0.872 49 R CB 1.911 32.279 30.300 0.113 0.000 1.177 49 R HN 0.013 nan 8.270 nan 0.000 0.444 50 V N 4.382 124.353 119.914 0.095 0.000 2.656 50 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 50 V C -0.540 175.557 176.094 0.006 0.000 1.051 50 V CA -0.903 61.392 62.300 -0.010 0.000 0.893 50 V CB 1.918 33.693 31.823 -0.079 0.000 0.999 50 V HN 0.714 nan 8.190 nan 0.000 0.426 51 R N 3.433 123.935 120.500 0.004 0.000 2.513 51 R HA 0.681 5.021 4.340 -0.000 0.000 0.301 51 R C -1.901 174.424 176.300 0.042 0.000 0.968 51 R CA -0.738 55.387 56.100 0.041 0.000 0.872 51 R CB 1.809 32.162 30.300 0.089 0.000 1.177 51 R HN 0.606 nan 8.270 nan 0.000 0.444 52 L N 5.467 126.713 121.223 0.037 0.000 2.282 52 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 52 L C -1.724 175.171 176.870 0.042 0.000 1.033 52 L CA -0.608 54.264 54.840 0.054 0.000 0.807 52 L CB 1.409 43.545 42.059 0.128 0.000 1.209 52 L HN 0.614 nan 8.230 nan 0.000 0.423 53 L N 6.734 127.981 121.223 0.040 0.000 2.342 53 L HA 0.599 4.939 4.340 -0.000 0.000 0.276 53 L C -1.202 175.640 176.870 -0.047 0.000 0.997 53 L CA -0.295 54.558 54.840 0.022 0.000 0.838 53 L CB 1.713 43.834 42.059 0.103 0.000 1.224 53 L HN 0.408 nan 8.230 nan 0.000 0.416 54 V N 5.845 125.745 119.914 -0.023 0.000 2.427 54 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 54 V C -0.019 176.028 176.094 -0.078 0.000 1.034 54 V CA -0.575 61.663 62.300 -0.104 0.000 0.893 54 V CB 1.493 33.307 31.823 -0.015 0.000 0.982 54 V HN 0.682 nan 8.190 nan 0.000 0.452 55 R N 3.865 124.222 120.500 -0.239 0.000 2.476 55 R HA 0.556 4.896 4.340 -0.000 0.000 0.305 55 R C -1.734 174.265 176.300 -0.500 0.000 0.965 55 R CA -0.614 55.315 56.100 -0.286 0.000 0.867 55 R CB 1.805 31.964 30.300 -0.235 0.000 1.176 55 R HN 0.628 nan 8.270 nan 0.000 0.447 56 Y N 2.635 122.776 120.300 -0.264 0.000 2.330 56 Y HA 0.436 4.986 4.550 -0.000 0.000 0.336 56 Y C -0.279 175.422 175.900 -0.331 0.000 1.036 56 Y CA -0.475 57.554 58.100 -0.119 0.000 1.125 56 Y CB 1.008 39.505 38.460 0.061 0.000 1.194 56 Y HN 0.383 nan 8.280 nan 0.000 0.469 57 F N 2.322 122.436 119.950 0.273 0.000 2.563 57 F HA 0.405 4.932 4.527 -0.000 0.000 0.316 57 F C -1.013 175.013 175.800 0.376 0.000 1.076 57 F CA -1.410 56.764 58.000 0.290 0.000 0.921 57 F CB 1.521 40.700 39.000 0.299 0.000 1.209 57 F HN 0.325 nan 8.300 nan 0.000 0.462 58 Y N 4.024 124.540 120.300 0.360 0.000 2.332 58 Y HA 0.430 4.979 4.550 -0.000 0.000 0.326 58 Y C 0.158 176.175 175.900 0.196 0.000 0.978 58 Y CA -1.169 57.083 58.100 0.252 0.000 1.205 58 Y CB 0.173 38.726 38.460 0.154 0.000 1.131 58 Y HN 0.772 nan 8.280 nan 0.000 0.462 59 N N 2.506 121.014 118.700 -0.319 0.000 1.424 59 N HA -0.343 4.397 4.740 -0.000 0.000 0.147 59 N C 0.509 176.061 175.510 0.070 0.000 0.709 59 N CA 2.422 55.232 53.050 -0.399 0.000 1.052 59 N CB -0.989 36.871 38.487 -1.044 0.000 1.281 59 N HN 0.738 nan 8.380 nan 0.000 0.478 60 L N 0.966 122.203 121.223 0.024 0.000 2.592 60 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 60 L C -0.045 176.953 176.870 0.213 0.000 1.127 60 L CA 0.422 55.363 54.840 0.169 0.000 0.884 60 L CB -0.191 41.952 42.059 0.139 0.000 1.065 60 L HN 0.285 nan 8.230 nan 0.000 0.457 61 E N 0.705 121.047 120.200 0.237 0.000 2.222 61 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 61 E C -0.765 176.031 176.600 0.328 0.000 0.884 61 E CA -0.473 56.088 56.400 0.269 0.000 0.764 61 E CB 2.336 32.139 29.700 0.171 0.000 1.169 61 E HN 0.037 nan 8.360 nan 0.000 0.413 62 E N 1.971 122.322 120.200 0.253 0.000 2.316 62 E HA 0.015 4.365 4.350 -0.000 0.000 0.275 62 E C 0.032 176.614 176.600 -0.029 0.000 1.029 62 E CA 0.118 56.429 56.400 -0.148 0.000 0.871 62 E CB 0.436 29.982 29.700 -0.257 0.000 1.022 62 E HN 0.542 nan 8.360 nan 0.000 0.418 63 N N 3.967 122.653 118.700 -0.023 0.000 2.166 63 N HA 0.159 4.899 4.740 -0.000 0.000 0.213 63 N C -0.691 174.831 175.510 0.019 0.000 1.222 63 N CA -0.355 52.711 53.050 0.027 0.000 0.900 63 N CB 0.617 39.141 38.487 0.061 0.000 1.055 63 N HN 0.284 nan 8.380 nan 0.000 0.515 64 L N 0.203 121.457 121.223 0.051 0.000 2.582 64 L HA 0.617 4.957 4.340 -0.000 0.000 0.257 64 L C -1.824 175.207 176.870 0.269 0.000 0.974 64 L CA -0.642 54.277 54.840 0.132 0.000 0.851 64 L CB 1.752 43.844 42.059 0.054 0.000 1.424 64 L HN 0.379 nan 8.230 nan 0.000 0.412 65 R N 2.193 122.874 120.500 0.302 0.000 2.734 65 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 65 R C -1.978 174.503 176.300 0.302 0.000 1.021 65 R CA -0.791 55.486 56.100 0.296 0.000 0.893 65 R CB 1.408 31.759 30.300 0.085 0.000 1.244 65 R HN 0.487 nan 8.270 nan 0.000 0.464 66 F N 1.927 121.893 119.950 0.026 0.000 2.513 66 F HA 0.327 4.854 4.527 0.000 0.000 0.358 66 F C -1.072 174.619 175.800 -0.181 0.000 1.118 66 F CA -0.715 57.134 58.000 -0.251 0.000 1.037 66 F CB 1.502 40.133 39.000 -0.614 0.000 1.276 66 F HN 0.599 nan 8.300 nan 0.000 0.446 67 D N 3.370 123.358 120.400 -0.687 0.000 2.347 67 D HA 0.090 4.729 4.640 -0.000 0.000 0.235 67 D C 1.102 176.948 176.300 -0.758 0.000 1.149 67 D CA 0.162 53.864 54.000 -0.496 0.000 0.850 67 D CB 1.705 42.320 40.800 -0.309 0.000 1.061 67 D HN 0.595 nan 8.370 nan 0.000 0.487 68 S N 2.561 117.964 115.700 -0.496 0.000 2.500 68 S HA -0.156 4.314 4.470 -0.000 0.000 0.239 68 S C 1.005 175.464 174.600 -0.236 0.000 0.989 68 S CA 0.616 58.618 58.200 -0.330 0.000 0.951 68 S CB 0.159 63.354 63.200 -0.008 0.000 0.759 68 S HN 0.387 nan 8.310 nan 0.000 0.523 69 D N 0.760 121.026 120.400 -0.222 0.000 2.347 69 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 69 D C 1.703 177.901 176.300 -0.170 0.000 0.985 69 D CA 0.331 54.239 54.000 -0.153 0.000 0.879 69 D CB 0.288 41.013 40.800 -0.125 0.000 0.919 69 D HN 0.384 nan 8.370 nan 0.000 0.526 70 V N -0.694 119.067 119.914 -0.255 0.000 2.795 70 V HA 0.209 4.329 4.120 -0.000 0.000 0.243 70 V C 1.975 177.944 176.094 -0.208 0.000 1.069 70 V CA 1.152 63.322 62.300 -0.216 0.000 1.089 70 V CB 0.254 31.935 31.823 -0.235 0.000 0.756 70 V HN 0.329 nan 8.190 nan 0.000 0.471 71 G N 0.233 108.830 108.800 -0.337 0.000 2.241 71 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 71 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 71 G C 0.082 174.952 174.900 -0.051 0.000 0.998 71 G CA 0.284 45.285 45.100 -0.165 0.000 0.621 71 G HN 0.522 nan 8.290 nan 0.000 0.519 72 E N -0.849 119.257 120.200 -0.156 0.000 2.343 72 E HA 0.616 4.966 4.350 -0.000 0.000 0.270 72 E C -0.720 175.913 176.600 0.054 0.000 0.895 72 E CA -1.104 55.358 56.400 0.104 0.000 0.767 72 E CB 1.399 31.183 29.700 0.141 0.000 1.248 72 E HN 0.056 nan 8.360 nan 0.000 0.440 73 F N 1.318 121.483 119.950 0.358 0.000 2.496 73 F HA 0.235 4.762 4.527 -0.000 0.000 0.344 73 F C 0.856 176.740 175.800 0.139 0.000 1.155 73 F CA 0.247 58.446 58.000 0.332 0.000 1.302 73 F CB 0.516 39.749 39.000 0.388 0.000 1.159 73 F HN 0.016 nan 8.300 nan 0.000 0.595 74 R N 1.262 121.925 120.500 0.273 0.000 2.548 74 R HA 0.507 4.847 4.340 -0.000 0.000 0.280 74 R C -1.122 175.241 176.300 0.106 0.000 1.061 74 R CA -1.071 55.109 56.100 0.134 0.000 0.915 74 R CB 1.752 32.084 30.300 0.054 0.000 1.210 74 R HN 0.689 nan 8.270 nan 0.000 0.442 75 A N 2.310 125.165 122.820 0.059 0.000 2.450 75 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 75 A C 1.065 178.661 177.584 0.021 0.000 1.096 75 A CA -0.311 51.740 52.037 0.025 0.000 0.778 75 A CB 0.510 19.504 19.000 -0.009 0.000 1.031 75 A HN 0.489 nan 8.150 nan 0.000 0.494 76 V N 2.107 122.032 119.914 0.019 0.000 2.992 76 V HA 0.058 4.178 4.120 -0.000 0.000 0.250 76 V C 1.245 177.348 176.094 0.015 0.000 1.090 76 V CA 1.944 64.253 62.300 0.014 0.000 1.101 76 V CB -0.643 31.184 31.823 0.007 0.000 0.743 76 V HN 1.063 nan 8.190 nan 0.000 0.468 77 T N -4.712 109.849 114.554 0.012 0.000 2.883 77 T HA 0.367 4.717 4.350 -0.000 0.000 0.301 77 T C 0.543 175.241 174.700 -0.004 0.000 1.158 77 T CA -0.604 61.504 62.100 0.013 0.000 1.007 77 T CB 2.291 71.177 68.868 0.031 0.000 1.186 77 T HN -0.083 nan 8.240 nan 0.000 0.499 78 E N 0.110 120.306 120.200 -0.007 0.000 2.108 78 E HA -0.162 4.188 4.350 -0.000 0.000 0.203 78 E C 1.902 178.477 176.600 -0.043 0.000 1.022 78 E CA 1.192 57.578 56.400 -0.023 0.000 0.823 78 E CB -0.389 29.300 29.700 -0.018 0.000 0.744 78 E HN 0.581 nan 8.360 nan 0.000 0.456 79 L N 0.325 121.529 121.223 -0.032 0.000 2.270 79 L HA -0.152 4.188 4.340 -0.000 0.000 0.217 79 L C 1.967 178.779 176.870 -0.097 0.000 1.107 79 L CA 2.136 56.942 54.840 -0.055 0.000 0.772 79 L CB -0.655 41.398 42.059 -0.010 0.000 0.902 79 L HN 0.170 nan 8.230 nan 0.000 0.439 80 G N -2.363 106.386 108.800 -0.084 0.000 3.126 80 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.224 80 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.224 80 G C 1.612 176.416 174.900 -0.160 0.000 1.142 80 G CA 0.215 45.233 45.100 -0.136 0.000 0.759 80 G HN 0.306 nan 8.290 nan 0.000 0.550 81 R N 1.003 121.434 120.500 -0.116 0.000 2.103 81 R HA -0.090 4.250 4.340 -0.000 0.000 0.242 81 R C -0.370 175.836 176.300 -0.158 0.000 1.142 81 R CA 1.721 57.757 56.100 -0.106 0.000 0.960 81 R CB -0.738 29.517 30.300 -0.074 0.000 0.858 81 R HN 0.250 nan 8.270 nan 0.000 0.439 82 P HA -0.150 nan 4.420 nan 0.000 0.215 82 P C 0.354 177.435 177.300 -0.364 0.000 1.157 82 P CA 1.564 64.522 63.100 -0.237 0.000 0.874 82 P CB -0.090 31.470 31.700 -0.234 0.000 0.790 83 D N -0.708 119.377 120.400 -0.525 0.000 2.144 83 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 83 D C 1.989 177.853 176.300 -0.727 0.000 0.978 83 D CA 1.474 54.905 54.000 -0.948 0.000 0.833 83 D CB -0.737 39.297 40.800 -1.277 0.000 0.961 83 D HN 0.087 nan 8.370 nan 0.000 0.470 84 A N 1.456 124.056 122.820 -0.367 0.000 1.877 84 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 84 A C 2.094 179.648 177.584 -0.049 0.000 1.186 84 A CA 1.474 53.451 52.037 -0.101 0.000 0.620 84 A CB -0.554 18.449 19.000 0.004 0.000 0.822 84 A HN 0.200 nan 8.150 nan 0.000 0.443 85 E N -0.553 119.590 120.200 -0.096 0.000 2.106 85 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 85 E C 1.986 178.554 176.600 -0.053 0.000 0.984 85 E CA 1.162 57.532 56.400 -0.050 0.000 0.806 85 E CB -0.217 29.444 29.700 -0.066 0.000 0.750 85 E HN 0.693 nan 8.360 nan 0.000 0.458 86 N N 0.451 119.058 118.700 -0.154 0.000 2.092 86 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 86 N C 1.398 176.933 175.510 0.042 0.000 1.040 86 N CA 1.272 54.246 53.050 -0.126 0.000 0.845 86 N CB -0.225 38.090 38.487 -0.286 0.000 1.017 86 N HN 0.149 nan 8.380 nan 0.000 0.426 87 W N 1.112 122.322 121.300 -0.150 0.000 2.425 87 W HA 0.123 4.783 4.660 0.000 0.000 0.277 87 W C 1.540 178.120 176.519 0.102 0.000 1.231 87 W CA 0.316 57.608 57.345 -0.087 0.000 1.248 87 W CB -1.184 28.029 29.460 -0.412 0.000 1.117 87 W HN 0.215 nan 8.180 nan 0.000 0.568 88 N N -0.085 118.800 118.700 0.307 0.000 2.512 88 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 88 N C 1.559 177.192 175.510 0.206 0.000 1.073 88 N CA 1.387 54.619 53.050 0.303 0.000 0.911 88 N CB -0.276 38.359 38.487 0.247 0.000 0.964 88 N HN 0.109 nan 8.380 nan 0.000 0.447 89 S N -0.906 114.893 115.700 0.165 0.000 2.572 89 S HA 0.180 4.650 4.470 -0.000 0.000 0.228 89 S C 0.407 175.081 174.600 0.124 0.000 0.963 89 S CA -0.396 57.874 58.200 0.116 0.000 0.939 89 S CB 0.156 63.398 63.200 0.070 0.000 0.804 89 S HN 0.094 nan 8.310 nan 0.000 0.480 90 Q N 2.252 122.159 119.800 0.179 0.000 2.788 90 Q HA 0.291 4.631 4.340 -0.000 0.000 0.278 90 Q C -1.885 174.227 176.000 0.185 0.000 1.126 90 Q CA -2.386 53.519 55.803 0.170 0.000 1.017 90 Q CB 1.279 30.132 28.738 0.192 0.000 1.219 90 Q HN 0.307 nan 8.270 nan 0.000 0.503 91 P HA -0.290 nan 4.420 nan 0.000 0.219 91 P C 0.458 177.820 177.300 0.104 0.000 1.153 91 P CA 1.561 64.728 63.100 0.112 0.000 0.865 91 P CB 0.490 32.239 31.700 0.081 0.000 0.788 92 E N -1.395 118.871 120.200 0.110 0.000 2.047 92 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 92 E C 2.044 178.723 176.600 0.132 0.000 0.987 92 E CA 0.777 57.236 56.400 0.099 0.000 0.799 92 E CB -0.580 29.173 29.700 0.088 0.000 0.752 92 E HN 0.192 nan 8.360 nan 0.000 0.449 93 F N 1.816 121.761 119.950 -0.009 0.000 2.102 93 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 93 F C 2.032 177.822 175.800 -0.017 0.000 1.105 93 F CA 1.146 59.116 58.000 -0.050 0.000 1.239 93 F CB -0.379 38.557 39.000 -0.107 0.000 0.991 93 F HN -0.076 nan 8.300 nan 0.000 0.474 94 L N -0.102 121.131 121.223 0.017 0.000 2.012 94 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 94 L C 2.503 179.318 176.870 -0.091 0.000 1.073 94 L CA 1.978 56.796 54.840 -0.038 0.000 0.748 94 L CB -0.654 41.487 42.059 0.136 0.000 0.891 94 L HN 0.121 nan 8.230 nan 0.000 0.431 95 E N -0.204 119.984 120.200 -0.021 0.000 2.085 95 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 95 E C 2.109 178.670 176.600 -0.065 0.000 0.994 95 E CA 1.493 57.883 56.400 -0.016 0.000 0.801 95 E CB -0.078 29.629 29.700 0.011 0.000 0.743 95 E HN 0.354 nan 8.360 nan 0.000 0.453 96 Q N -0.203 119.534 119.800 -0.105 0.000 2.050 96 Q HA -0.245 4.094 4.340 -0.000 0.000 0.202 96 Q C 1.947 177.813 176.000 -0.223 0.000 0.980 96 Q CA 1.764 57.489 55.803 -0.130 0.000 0.840 96 Q CB -0.075 28.602 28.738 -0.100 0.000 0.898 96 Q HN -0.028 nan 8.270 nan 0.000 0.424 97 K N 0.632 120.769 120.400 -0.438 0.000 2.002 97 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 97 K C 2.007 178.416 176.600 -0.318 0.000 1.048 97 K CA 1.623 57.553 56.287 -0.595 0.000 0.930 97 K CB -0.119 31.666 32.500 -1.192 0.000 0.714 97 K HN 0.154 nan 8.250 nan 0.000 0.438 98 R N -0.620 119.786 120.500 -0.157 0.000 2.139 98 R HA -0.117 4.222 4.340 -0.000 0.000 0.243 98 R C 2.019 178.346 176.300 0.045 0.000 1.145 98 R CA 1.366 57.507 56.100 0.068 0.000 0.976 98 R CB -0.323 30.026 30.300 0.082 0.000 0.866 98 R HN 0.236 nan 8.270 nan 0.000 0.449 99 A N 0.696 123.512 122.820 -0.006 0.000 2.178 99 A HA -0.035 4.285 4.320 -0.000 0.000 0.211 99 A C 1.538 179.131 177.584 0.015 0.000 1.157 99 A CA 0.365 52.406 52.037 0.006 0.000 0.780 99 A CB -0.015 18.977 19.000 -0.013 0.000 0.828 99 A HN 0.257 nan 8.150 nan 0.000 0.476 100 E N 0.156 120.367 120.200 0.019 0.000 2.267 100 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 100 E C 1.617 178.279 176.600 0.104 0.000 0.998 100 E CA 1.137 57.566 56.400 0.048 0.000 0.830 100 E CB -0.280 29.510 29.700 0.149 0.000 0.751 100 E HN 0.453 nan 8.360 nan 0.000 0.491 101 V N 1.857 121.848 119.914 0.128 0.000 2.568 101 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 101 V C 1.477 177.634 176.094 0.106 0.000 1.072 101 V CA 1.822 64.198 62.300 0.126 0.000 1.084 101 V CB -0.310 31.571 31.823 0.096 0.000 0.676 101 V HN 0.233 nan 8.190 nan 0.000 0.469 102 D N -0.601 119.845 120.400 0.076 0.000 2.463 102 D HA -0.022 4.618 4.640 -0.000 0.000 0.237 102 D C 2.296 178.630 176.300 0.056 0.000 1.013 102 D CA 1.470 55.515 54.000 0.074 0.000 0.910 102 D CB -0.080 40.751 40.800 0.052 0.000 1.080 102 D HN 0.600 nan 8.370 nan 0.000 0.498 103 T N -1.183 113.371 114.554 0.001 0.000 3.085 103 T HA 0.063 4.413 4.350 -0.000 0.000 0.263 103 T C 1.790 176.435 174.700 -0.092 0.000 1.127 103 T CA 0.580 62.638 62.100 -0.071 0.000 1.103 103 T CB 0.127 68.937 68.868 -0.097 0.000 0.921 103 T HN -0.060 nan 8.240 nan 0.000 0.510 104 V N -0.535 119.335 119.914 -0.072 0.000 3.134 104 V HA 0.120 4.240 4.120 -0.000 0.000 0.222 104 V C 2.791 178.879 176.094 -0.011 0.000 1.247 104 V CA 0.124 62.308 62.300 -0.193 0.000 1.281 104 V CB -0.678 30.702 31.823 -0.739 0.000 1.169 104 V HN 0.459 nan 8.190 nan 0.000 0.512 105 c N 0.947 119.602 118.600 0.091 0.000 2.440 105 c HA -0.129 4.441 4.570 -0.000 0.000 0.282 105 c C 2.925 177.272 174.090 0.428 0.000 1.223 105 c CA 1.289 57.809 56.329 0.318 0.000 1.744 105 c CB -1.138 41.513 42.510 0.235 0.000 2.061 105 c HN 0.463 nan 8.230 nan 0.000 0.456 106 R N -0.267 120.431 120.500 0.330 0.000 2.105 106 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 106 R C 2.092 178.522 176.300 0.217 0.000 1.135 106 R CA 2.024 58.301 56.100 0.294 0.000 0.967 106 R CB -0.791 29.627 30.300 0.195 0.000 0.861 106 R HN 0.729 nan 8.270 nan 0.000 0.442 107 H N 1.325 120.441 119.070 0.077 0.000 2.293 107 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 107 H C 1.749 177.037 175.328 -0.067 0.000 1.082 107 H CA 1.984 58.031 56.048 -0.003 0.000 1.308 107 H CB -0.124 29.613 29.762 -0.042 0.000 1.375 107 H HN 0.108 nan 8.280 nan 0.000 0.495 108 N N -0.460 118.124 118.700 -0.193 0.000 2.188 108 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 108 N C 1.795 177.026 175.510 -0.466 0.000 1.018 108 N CA 1.187 53.959 53.050 -0.462 0.000 0.858 108 N CB -0.695 37.709 38.487 -0.139 0.000 0.989 108 N HN 0.455 nan 8.380 nan 0.000 0.426 109 Y N 2.266 122.457 120.300 -0.182 0.000 2.128 109 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 109 Y C 2.189 177.947 175.900 -0.238 0.000 1.154 109 Y CA 1.748 59.709 58.100 -0.233 0.000 1.149 109 Y CB -0.170 37.986 38.460 -0.508 0.000 0.976 109 Y HN 0.100 nan 8.280 nan 0.000 0.505 110 E N 0.130 120.285 120.200 -0.076 0.000 2.070 110 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 110 E C 2.203 178.664 176.600 -0.232 0.000 1.004 110 E CA 1.972 58.302 56.400 -0.116 0.000 0.805 110 E CB -0.352 29.311 29.700 -0.063 0.000 0.744 110 E HN 0.566 nan 8.360 nan 0.000 0.451 111 I N 0.259 120.603 120.570 -0.376 0.000 2.179 111 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 111 I C 1.915 177.961 176.117 -0.118 0.000 1.088 111 I CA 1.013 62.117 61.300 -0.328 0.000 1.357 111 I CB -0.232 37.441 38.000 -0.546 0.000 1.051 111 I HN 0.050 nan 8.210 nan 0.000 0.409 112 F N 0.585 120.450 119.950 -0.141 0.000 2.502 112 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 112 F C 2.031 177.552 175.800 -0.465 0.000 1.111 112 F CA 0.780 58.557 58.000 -0.372 0.000 1.445 112 F CB -1.021 37.718 39.000 -0.434 0.000 1.081 112 F HN 0.117 nan 8.300 nan 0.000 0.558 113 D N -0.130 120.092 120.400 -0.296 0.000 2.350 113 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 113 D C 1.608 177.849 176.300 -0.098 0.000 0.968 113 D CA 0.744 54.554 54.000 -0.316 0.000 0.894 113 D CB -0.245 40.341 40.800 -0.358 0.000 0.909 113 D HN 0.074 nan 8.370 nan 0.000 0.520 114 N N -0.751 117.975 118.700 0.043 0.000 2.424 114 N HA -0.003 4.737 4.740 -0.000 0.000 0.178 114 N C 0.747 176.415 175.510 0.263 0.000 1.060 114 N CA 0.618 53.754 53.050 0.142 0.000 0.901 114 N CB 0.290 38.865 38.487 0.147 0.000 0.979 114 N HN 0.441 nan 8.380 nan 0.000 0.451 115 F N -2.779 117.134 119.950 -0.061 0.000 2.743 115 F HA 0.377 4.904 4.527 0.000 0.000 0.356 115 F C 1.362 177.101 175.800 -0.103 0.000 0.845 115 F CA -0.380 57.572 58.000 -0.079 0.000 1.058 115 F CB -0.211 38.730 39.000 -0.098 0.000 0.952 115 F HN -0.248 nan 8.300 nan 0.000 0.620 116 L N 0.685 121.412 121.223 -0.826 0.000 2.084 116 L HA 0.029 4.369 4.340 -0.000 0.000 0.202 116 L C 2.424 179.191 176.870 -0.172 0.000 1.074 116 L CA 1.077 55.560 54.840 -0.596 0.000 0.757 116 L CB -0.637 40.989 42.059 -0.721 0.000 0.918 116 L HN 0.042 nan 8.230 nan 0.000 0.444 117 V N 0.755 120.559 119.914 -0.182 0.000 2.324 117 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 117 V C -0.222 175.883 176.094 0.018 0.000 1.060 117 V CA 2.081 64.339 62.300 -0.071 0.000 1.042 117 V CB -1.832 29.886 31.823 -0.175 0.000 0.650 117 V HN 0.436 nan 8.190 nan 0.000 0.450 118 P HA -0.046 nan 4.420 nan 0.000 0.249 118 P C 0.653 178.002 177.300 0.082 0.000 1.229 118 P CA 0.176 63.300 63.100 0.039 0.000 0.788 118 P CB -0.103 31.611 31.700 0.023 0.000 1.072 119 R N 1.812 122.368 120.500 0.093 0.000 2.538 119 R HA 0.054 4.394 4.340 -0.000 0.000 0.282 119 R C -0.295 176.178 176.300 0.289 0.000 1.009 119 R CA 0.368 56.540 56.100 0.119 0.000 1.063 119 R CB 0.227 30.508 30.300 -0.032 0.000 0.945 119 R HN -0.032 nan 8.270 nan 0.000 0.414 120 R N 3.644 124.286 120.500 0.236 0.000 2.564 120 R HA 0.375 4.715 4.340 -0.000 0.000 0.284 120 R C -1.556 174.907 176.300 0.272 0.000 1.031 120 R CA -0.867 55.407 56.100 0.290 0.000 0.904 120 R CB 2.251 32.659 30.300 0.180 0.000 1.199 120 R HN 0.351 nan 8.270 nan 0.000 0.443 121 V N 2.399 122.533 119.914 0.366 0.000 2.482 121 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 121 V C 0.110 176.371 176.094 0.279 0.000 1.026 121 V CA -0.964 61.504 62.300 0.280 0.000 0.856 121 V CB 2.126 34.112 31.823 0.272 0.000 1.001 121 V HN 0.614 nan 8.190 nan 0.000 0.424 122 E N 6.539 126.852 120.200 0.189 0.000 2.414 122 E HA 0.153 4.503 4.350 -0.000 0.000 0.263 122 E C -2.227 174.435 176.600 0.104 0.000 1.000 122 E CA -1.132 55.347 56.400 0.132 0.000 0.914 122 E CB 0.741 30.498 29.700 0.095 0.000 0.948 122 E HN 0.463 nan 8.360 nan 0.000 0.444 123 P HA 0.051 nan 4.420 nan 0.000 0.276 123 P C -0.722 176.608 177.300 0.051 0.000 1.244 123 P CA -0.417 62.718 63.100 0.058 0.000 0.801 123 P CB 0.923 32.506 31.700 -0.196 0.000 1.006 124 T N 1.411 116.019 114.554 0.091 0.000 2.756 124 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 124 T C -0.036 174.700 174.700 0.059 0.000 0.985 124 T CA -0.306 61.835 62.100 0.067 0.000 0.955 124 T CB 0.306 69.221 68.868 0.077 0.000 0.930 124 T HN 0.082 nan 8.240 nan 0.000 0.451 125 V N 4.210 124.141 119.914 0.029 0.000 2.483 125 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 125 V C 0.404 176.527 176.094 0.049 0.000 1.035 125 V CA -0.560 61.749 62.300 0.015 0.000 0.896 125 V CB 1.837 33.638 31.823 -0.038 0.000 0.986 125 V HN 0.905 nan 8.190 nan 0.000 0.447 126 T N 2.904 117.503 114.554 0.075 0.000 2.865 126 T HA 0.773 5.123 4.350 -0.000 0.000 0.294 126 T C -1.063 173.719 174.700 0.137 0.000 1.119 126 T CA -0.494 61.691 62.100 0.142 0.000 1.007 126 T CB 2.222 71.220 68.868 0.216 0.000 1.225 126 T HN 0.411 nan 8.240 nan 0.000 0.515 127 V N 2.118 122.160 119.914 0.213 0.000 2.932 127 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 127 V C -1.801 174.425 176.094 0.220 0.000 1.147 127 V CA -0.933 61.446 62.300 0.131 0.000 0.951 127 V CB 1.759 33.700 31.823 0.196 0.000 1.031 127 V HN 1.021 nan 8.190 nan 0.000 0.426 128 Y N 2.988 123.237 120.300 -0.085 0.000 2.721 128 Y HA 0.715 5.265 4.550 -0.000 0.000 0.357 128 Y C -3.371 172.348 175.900 -0.302 0.000 1.183 128 Y CA -1.921 56.084 58.100 -0.158 0.000 1.231 128 Y CB 1.214 39.674 38.460 0.000 0.000 1.390 128 Y HN 0.463 nan 8.280 nan 0.000 0.488 129 P HA 0.555 nan 4.420 nan 0.000 0.281 129 P C -0.698 176.616 177.300 0.023 0.000 1.264 129 P CA -0.001 62.953 63.100 -0.245 0.000 0.824 129 P CB 2.541 34.094 31.700 -0.246 0.000 1.092 130 T N -3.749 110.777 114.554 -0.047 0.000 2.618 130 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 130 T C -0.363 174.325 174.700 -0.019 0.000 1.093 130 T CA -1.012 61.103 62.100 0.024 0.000 1.061 130 T CB 0.511 69.414 68.868 0.058 0.000 1.498 130 T HN 0.473 nan 8.240 nan 0.000 0.494 131 K N 0.642 121.040 120.400 -0.003 0.000 3.939 131 K HA -0.160 4.160 4.320 -0.000 0.000 0.281 131 K C 0.456 177.050 176.600 -0.009 0.000 0.981 131 K CA 0.817 57.096 56.287 -0.013 0.000 0.833 131 K CB -1.862 30.616 32.500 -0.035 0.000 1.501 131 K HN 1.188 nan 8.250 nan 0.000 0.445 132 T N 1.567 116.124 114.554 0.004 0.000 3.953 132 T HA 0.251 4.601 4.350 -0.000 0.000 0.236 132 T C 0.589 175.292 174.700 0.004 0.000 0.861 132 T CA 0.990 63.096 62.100 0.009 0.000 0.909 132 T CB -0.253 68.626 68.868 0.017 0.000 1.240 132 T HN 0.649 nan 8.240 nan 0.000 0.683 133 Q N 0.241 120.040 119.800 -0.003 0.000 2.932 133 Q HA 0.709 5.049 4.340 -0.000 0.000 0.248 133 Q C -1.780 174.216 176.000 -0.008 0.000 0.982 133 Q CA -0.747 55.053 55.803 -0.004 0.000 0.730 133 Q CB 0.683 29.417 28.738 -0.007 0.000 1.249 133 Q HN 0.414 nan 8.270 nan 0.000 0.476 134 P HA 0.548 nan 4.420 nan 0.000 0.263 134 P C 0.748 178.045 177.300 -0.005 0.000 1.386 134 P CA 1.939 65.036 63.100 -0.004 0.000 0.797 134 P CB -0.613 31.088 31.700 0.002 0.000 1.381 135 L N -3.885 117.335 121.223 -0.006 0.000 2.840 135 L HA 0.582 4.922 4.340 -0.000 0.000 0.249 135 L C 2.385 179.249 176.870 -0.008 0.000 1.119 135 L CA 1.505 56.342 54.840 -0.006 0.000 0.930 135 L CB -0.864 41.193 42.059 -0.003 0.000 1.295 135 L HN 0.319 nan 8.230 nan 0.000 0.534 136 E N -0.852 119.342 120.200 -0.011 0.000 2.051 136 E HA 0.298 4.648 4.350 -0.000 0.000 0.189 136 E C 1.517 178.107 176.600 -0.017 0.000 0.979 136 E CA 3.031 59.423 56.400 -0.013 0.000 0.803 136 E CB -0.469 29.222 29.700 -0.015 0.000 0.761 136 E HN 1.886 nan 8.360 nan 0.000 0.451 137 H N -3.904 115.153 119.070 -0.021 0.000 5.296 137 H HA 0.575 5.131 4.556 -0.000 0.000 0.143 137 H C 0.892 176.202 175.328 -0.031 0.000 1.313 137 H CA 1.271 57.304 56.048 -0.026 0.000 0.206 137 H CB -0.161 29.583 29.762 -0.030 0.000 1.671 137 H HN 1.076 nan 8.280 nan 0.000 0.225 138 H N 0.526 119.570 119.070 -0.044 0.000 2.630 138 H HA 0.718 5.274 4.556 -0.000 0.000 0.343 138 H C -0.333 174.950 175.328 -0.075 0.000 1.232 138 H CA -0.129 55.885 56.048 -0.056 0.000 1.294 138 H CB 0.671 30.393 29.762 -0.066 0.000 1.746 138 H HN 0.849 nan 8.280 nan 0.000 0.593 139 N N 0.570 119.215 118.700 -0.091 0.000 2.499 139 N HA 0.287 5.027 4.740 -0.000 0.000 0.281 139 N C -1.187 174.204 175.510 -0.198 0.000 1.098 139 N CA -0.374 52.603 53.050 -0.122 0.000 0.979 139 N CB 2.121 40.544 38.487 -0.107 0.000 1.121 139 N HN 0.483 nan 8.380 nan 0.000 0.466 140 L N 2.447 123.540 121.223 -0.218 0.000 2.313 140 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 140 L C -1.065 175.560 176.870 -0.408 0.000 1.013 140 L CA -0.665 54.003 54.840 -0.286 0.000 0.816 140 L CB 1.375 43.315 42.059 -0.197 0.000 1.236 140 L HN 0.356 nan 8.230 nan 0.000 0.419 141 L N 5.753 126.632 121.223 -0.573 0.000 2.277 141 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 141 L C -0.691 175.875 176.870 -0.507 0.000 1.028 141 L CA -0.112 54.285 54.840 -0.738 0.000 0.835 141 L CB 1.491 42.867 42.059 -1.139 0.000 1.215 141 L HN 0.323 nan 8.230 nan 0.000 0.425 142 V N 3.394 123.038 119.914 -0.450 0.000 2.465 142 V HA 0.257 4.377 4.120 -0.000 0.000 0.279 142 V C -0.014 175.961 176.094 -0.199 0.000 1.045 142 V CA -0.589 61.503 62.300 -0.347 0.000 0.938 142 V CB 1.417 32.837 31.823 -0.672 0.000 0.986 142 V HN 0.863 nan 8.190 nan 0.000 0.467 143 c N 5.303 123.944 118.600 0.067 0.000 2.291 143 c HA 0.610 5.180 4.570 -0.000 0.000 0.322 143 c C 0.585 174.649 174.090 -0.044 0.000 1.205 143 c CA -0.431 55.884 56.329 -0.023 0.000 1.495 143 c CB 0.035 42.413 42.510 -0.220 0.000 2.127 143 c HN 0.940 nan 8.230 nan 0.000 0.452 144 S N 4.615 120.311 115.700 -0.006 0.000 2.475 144 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 144 S C -0.652 173.989 174.600 0.069 0.000 1.198 144 S CA -0.357 57.889 58.200 0.076 0.000 1.063 144 S CB 0.600 63.918 63.200 0.197 0.000 0.972 144 S HN 0.737 nan 8.310 nan 0.000 0.486 145 V N 5.600 125.570 119.914 0.093 0.000 2.376 145 V HA 0.613 4.733 4.120 -0.000 0.000 0.287 145 V C -0.059 176.229 176.094 0.323 0.000 1.015 145 V CA -0.585 61.783 62.300 0.114 0.000 0.834 145 V CB 1.048 32.855 31.823 -0.028 0.000 1.001 145 V HN 0.988 nan 8.190 nan 0.000 0.428 146 S N 1.749 117.627 115.700 0.297 0.000 2.667 146 S HA 0.716 5.186 4.470 -0.000 0.000 0.292 146 S C -0.390 174.360 174.600 0.250 0.000 1.126 146 S CA -0.559 57.797 58.200 0.260 0.000 0.881 146 S CB 1.767 65.046 63.200 0.131 0.000 1.132 146 S HN 0.828 nan 8.310 nan 0.000 0.492 147 D N -0.142 120.293 120.400 0.060 0.000 2.812 147 D HA -0.137 4.503 4.640 -0.000 0.000 0.237 147 D C -0.569 175.815 176.300 0.140 0.000 1.162 147 D CA 1.413 55.437 54.000 0.040 0.000 0.740 147 D CB -1.657 39.186 40.800 0.071 0.000 1.000 147 D HN 0.665 nan 8.370 nan 0.000 0.416 148 F N -0.813 119.207 119.950 0.117 0.000 2.629 148 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 148 F C -1.215 174.794 175.800 0.348 0.000 1.081 148 F CA -1.404 56.660 58.000 0.107 0.000 0.954 148 F CB 1.306 40.193 39.000 -0.188 0.000 1.337 148 F HN -0.070 nan 8.300 nan 0.000 0.474 149 Y N 2.084 122.696 120.300 0.521 0.000 2.521 149 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 149 Y C -2.936 173.298 175.900 0.557 0.000 1.121 149 Y CA -2.072 56.355 58.100 0.545 0.000 1.037 149 Y CB 2.554 41.246 38.460 0.387 0.000 1.330 149 Y HN 0.536 nan 8.280 nan 0.000 0.452 150 P HA 0.178 nan 4.420 nan 0.000 0.302 150 P C 0.279 177.505 177.300 -0.123 0.000 1.301 150 P CA 0.527 63.183 63.100 -0.740 0.000 0.745 150 P CB 0.928 32.293 31.700 -0.558 0.000 1.331 151 G N -0.350 108.145 108.800 -0.509 0.000 2.511 151 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 151 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 151 G C 0.685 175.401 174.900 -0.307 0.000 1.133 151 G CA -0.060 44.502 45.100 -0.898 0.000 0.792 151 G HN 0.689 nan 8.290 nan 0.000 0.539 152 N N 0.762 119.343 118.700 -0.199 0.000 2.416 152 N HA 0.144 4.884 4.740 -0.000 0.000 0.271 152 N C -0.797 174.686 175.510 -0.045 0.000 1.245 152 N CA 0.212 53.187 53.050 -0.124 0.000 0.940 152 N CB 1.394 39.805 38.487 -0.127 0.000 1.175 152 N HN 0.271 nan 8.380 nan 0.000 0.483 153 I N -0.010 120.528 120.570 -0.055 0.000 2.969 153 I HA 0.333 4.503 4.170 -0.000 0.000 0.307 153 I C -1.154 174.907 176.117 -0.092 0.000 1.149 153 I CA -0.927 60.329 61.300 -0.074 0.000 1.008 153 I CB 2.703 40.517 38.000 -0.310 0.000 1.232 153 I HN 0.511 nan 8.210 nan 0.000 0.435 154 E N 4.860 125.004 120.200 -0.093 0.000 2.244 154 E HA 0.530 4.880 4.350 -0.000 0.000 0.260 154 E C -1.916 174.631 176.600 -0.088 0.000 0.884 154 E CA -0.576 55.781 56.400 -0.071 0.000 0.777 154 E CB 2.024 31.699 29.700 -0.043 0.000 1.197 154 E HN 0.348 nan 8.360 nan 0.000 0.416 155 V N 5.254 125.114 119.914 -0.090 0.000 2.376 155 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 155 V C -0.069 175.961 176.094 -0.107 0.000 1.015 155 V CA -0.725 61.498 62.300 -0.129 0.000 0.834 155 V CB 1.287 33.011 31.823 -0.166 0.000 1.001 155 V HN 0.645 nan 8.190 nan 0.000 0.428 156 R N 2.631 123.089 120.500 -0.071 0.000 2.782 156 R HA 0.609 4.949 4.340 -0.000 0.000 0.258 156 R C -1.481 174.781 176.300 -0.063 0.000 1.055 156 R CA -0.572 55.521 56.100 -0.011 0.000 1.065 156 R CB 2.013 32.380 30.300 0.113 0.000 1.172 156 R HN 0.602 nan 8.270 nan 0.000 0.510 157 W N 0.953 122.234 121.300 -0.030 0.000 2.656 157 W HA 0.419 5.079 4.660 -0.000 0.000 0.327 157 W C -1.185 175.274 176.519 -0.099 0.000 1.041 157 W CA -0.406 56.977 57.345 0.063 0.000 1.229 157 W CB 1.309 30.776 29.460 0.010 0.000 1.397 157 W HN 0.308 nan 8.180 nan 0.000 0.479 158 F N 2.848 123.072 119.950 0.456 0.000 2.507 158 F HA 0.484 5.011 4.527 0.000 0.000 0.325 158 F C 0.083 176.073 175.800 0.316 0.000 1.116 158 F CA -1.321 56.852 58.000 0.288 0.000 0.930 158 F CB 1.895 40.990 39.000 0.159 0.000 1.146 158 F HN 0.116 nan 8.300 nan 0.000 0.447 159 R N 3.188 123.864 120.500 0.294 0.000 2.320 159 R HA 0.328 4.668 4.340 -0.000 0.000 0.319 159 R C -0.335 175.954 176.300 -0.018 0.000 0.969 159 R CA -0.293 55.828 56.100 0.036 0.000 0.857 159 R CB 0.166 30.477 30.300 0.018 0.000 1.160 159 R HN 0.767 nan 8.270 nan 0.000 0.491 160 N N 3.396 122.058 118.700 -0.064 0.000 2.714 160 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 160 N C 0.555 176.090 175.510 0.041 0.000 1.024 160 N CA 1.536 54.567 53.050 -0.032 0.000 0.726 160 N CB -0.769 37.673 38.487 -0.076 0.000 0.908 160 N HN 1.115 nan 8.380 nan 0.000 0.542 161 G N -0.795 108.071 108.800 0.111 0.000 2.579 161 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.222 161 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.222 161 G C -0.016 175.024 174.900 0.232 0.000 1.201 161 G CA 0.549 45.734 45.100 0.141 0.000 0.710 161 G HN 0.447 nan 8.290 nan 0.000 0.516 162 K N 2.039 122.531 120.400 0.153 0.000 2.248 162 K HA 0.448 4.768 4.320 -0.000 0.000 0.281 162 K C 0.321 176.951 176.600 0.051 0.000 1.054 162 K CA -0.344 56.009 56.287 0.111 0.000 0.903 162 K CB 1.770 34.299 32.500 0.049 0.000 1.077 162 K HN 0.522 nan 8.250 nan 0.000 0.474 163 E N 2.738 122.871 120.200 -0.111 0.000 2.437 163 E HA -0.089 4.261 4.350 -0.000 0.000 0.263 163 E C -0.408 176.065 176.600 -0.211 0.000 1.030 163 E CA 0.089 56.199 56.400 -0.483 0.000 0.934 163 E CB 0.677 29.880 29.700 -0.828 0.000 0.943 163 E HN 0.318 nan 8.360 nan 0.000 0.444 164 E N 2.504 122.607 120.200 -0.162 0.000 2.248 164 E HA 0.175 4.524 4.350 -0.000 0.000 0.272 164 E C 0.061 176.624 176.600 -0.062 0.000 1.008 164 E CA -0.411 55.961 56.400 -0.047 0.000 0.856 164 E CB 1.578 31.295 29.700 0.030 0.000 1.120 164 E HN 0.448 nan 8.360 nan 0.000 0.397 165 K N -0.032 120.344 120.400 -0.039 0.000 2.443 165 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 165 K C 0.716 177.305 176.600 -0.019 0.000 1.278 165 K CA 0.475 56.742 56.287 -0.033 0.000 0.925 165 K CB 0.485 32.964 32.500 -0.035 0.000 1.225 165 K HN 0.609 nan 8.250 nan 0.000 0.514 166 T N -2.270 112.270 114.554 -0.023 0.000 2.952 166 T HA 0.568 4.917 4.350 -0.000 0.000 0.286 166 T C 0.962 175.638 174.700 -0.040 0.000 1.024 166 T CA -0.003 62.082 62.100 -0.025 0.000 1.029 166 T CB 1.958 70.812 68.868 -0.024 0.000 1.094 166 T HN 0.352 nan 8.240 nan 0.000 0.515 167 G N 0.498 109.271 108.800 -0.045 0.000 2.157 167 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 167 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 167 G C 0.020 174.869 174.900 -0.085 0.000 0.979 167 G CA -0.169 44.888 45.100 -0.072 0.000 0.650 167 G HN 0.762 nan 8.290 nan 0.000 0.529 168 I N 1.155 121.698 120.570 -0.044 0.000 2.342 168 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 168 I C 0.591 176.705 176.117 -0.005 0.000 1.010 168 I CA -0.725 60.568 61.300 -0.012 0.000 1.308 168 I CB 1.098 39.129 38.000 0.052 0.000 1.400 168 I HN -0.092 nan 8.210 nan 0.000 0.488 169 V N 4.876 124.787 119.914 -0.004 0.000 2.962 169 V HA 0.679 4.799 4.120 -0.000 0.000 0.313 169 V C -0.152 175.955 176.094 0.021 0.000 1.099 169 V CA -0.528 61.771 62.300 -0.001 0.000 0.971 169 V CB 2.367 34.176 31.823 -0.024 0.000 1.028 169 V HN 0.873 nan 8.190 nan 0.000 0.430 170 S N 0.607 116.320 115.700 0.021 0.000 2.607 170 S HA 0.507 4.977 4.470 -0.000 0.000 0.273 170 S C 0.527 175.144 174.600 0.027 0.000 1.148 170 S CA 0.290 58.509 58.200 0.032 0.000 0.833 170 S CB 2.190 65.413 63.200 0.039 0.000 1.130 170 S HN 1.076 nan 8.310 nan 0.000 0.470 171 T N 0.112 114.688 114.554 0.036 0.000 3.086 171 T HA 0.538 4.888 4.350 -0.000 0.000 0.250 171 T C 1.229 175.954 174.700 0.042 0.000 1.074 171 T CA 0.713 62.835 62.100 0.036 0.000 0.988 171 T CB -0.789 68.104 68.868 0.042 0.000 0.988 171 T HN 1.874 nan 8.240 nan 0.000 0.530 172 G N 1.502 110.328 108.800 0.044 0.000 2.796 172 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.226 172 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.226 172 G C -0.601 174.340 174.900 0.068 0.000 1.381 172 G CA -0.459 44.668 45.100 0.044 0.000 0.867 172 G HN 0.733 nan 8.290 nan 0.000 0.552 173 L N 0.175 121.434 121.223 0.060 0.000 2.456 173 L HA 0.513 4.853 4.340 -0.000 0.000 0.277 173 L C 0.606 177.562 176.870 0.144 0.000 1.124 173 L CA 0.005 54.897 54.840 0.087 0.000 0.880 173 L CB 0.661 42.705 42.059 -0.026 0.000 1.192 173 L HN 0.606 nan 8.230 nan 0.000 0.463 174 V N 6.607 126.624 119.914 0.171 0.000 2.370 174 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 174 V C 0.438 176.630 176.094 0.163 0.000 1.029 174 V CA -0.687 61.691 62.300 0.130 0.000 0.870 174 V CB 1.224 33.088 31.823 0.067 0.000 0.984 174 V HN 0.723 nan 8.190 nan 0.000 0.451 175 R N 4.030 124.578 120.500 0.080 0.000 2.265 175 R HA 0.268 4.608 4.340 -0.000 0.000 0.314 175 R C 0.564 176.729 176.300 -0.225 0.000 1.053 175 R CA -0.391 55.591 56.100 -0.196 0.000 0.931 175 R CB 0.546 30.754 30.300 -0.153 0.000 1.024 175 R HN 0.696 nan 8.270 nan 0.000 0.457 176 N N 2.637 121.146 118.700 -0.319 0.000 2.373 176 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 176 N C 0.882 176.282 175.510 -0.183 0.000 1.082 176 N CA 0.942 53.872 53.050 -0.200 0.000 0.885 176 N CB 0.805 39.189 38.487 -0.171 0.000 0.977 176 N HN 0.924 nan 8.380 nan 0.000 0.462 177 G N 1.793 110.440 108.800 -0.254 0.000 2.176 177 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 177 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 177 G C -0.070 174.741 174.900 -0.149 0.000 0.979 177 G CA 0.562 45.541 45.100 -0.202 0.000 0.641 177 G HN 0.525 nan 8.290 nan 0.000 0.530 178 D N -2.157 118.168 120.400 -0.126 0.000 2.720 178 D HA 0.326 4.966 4.640 -0.000 0.000 0.285 178 D C 0.620 177.005 176.300 0.142 0.000 1.359 178 D CA -1.023 52.994 54.000 0.028 0.000 0.818 178 D CB -0.832 39.974 40.800 0.009 0.000 1.108 178 D HN 0.624 nan 8.370 nan 0.000 0.474 179 W N 0.313 121.477 121.300 -0.226 0.000 3.750 179 W HA -0.225 4.436 4.660 0.000 0.000 0.329 179 W C -0.067 176.366 176.519 -0.143 0.000 1.247 179 W CA 0.919 58.115 57.345 -0.248 0.000 0.698 179 W CB -2.550 26.697 29.460 -0.355 0.000 2.324 179 W HN 0.359 nan 8.180 nan 0.000 1.357 180 T N -2.870 111.605 114.554 -0.131 0.000 2.909 180 T HA 0.813 5.163 4.350 -0.000 0.000 0.299 180 T C -0.613 173.813 174.700 -0.456 0.000 1.073 180 T CA -0.848 61.174 62.100 -0.131 0.000 0.999 180 T CB 2.231 71.053 68.868 -0.077 0.000 1.098 180 T HN -0.047 nan 8.240 nan 0.000 0.477 181 F N 0.800 120.449 119.950 -0.501 0.000 2.618 181 F HA 0.750 5.277 4.527 -0.000 0.000 0.332 181 F C 0.149 175.425 175.800 -0.875 0.000 1.061 181 F CA -0.719 56.873 58.000 -0.681 0.000 0.974 181 F CB 2.329 40.825 39.000 -0.839 0.000 1.310 181 F HN 0.905 nan 8.300 nan 0.000 0.491 182 Q N -0.165 119.509 119.800 -0.209 0.000 2.435 182 Q HA 0.705 5.045 4.340 -0.000 0.000 0.282 182 Q C -1.661 174.441 176.000 0.170 0.000 1.020 182 Q CA -0.933 54.870 55.803 0.000 0.000 0.820 182 Q CB 2.579 31.326 28.738 0.014 0.000 1.436 182 Q HN 0.631 nan 8.270 nan 0.000 0.395 183 T N 1.225 115.930 114.554 0.252 0.000 2.942 183 T HA 0.537 4.887 4.350 -0.000 0.000 0.327 183 T C -1.893 172.884 174.700 0.129 0.000 1.360 183 T CA -0.581 61.627 62.100 0.182 0.000 1.055 183 T CB 1.264 70.253 68.868 0.202 0.000 1.261 183 T HN 0.575 nan 8.240 nan 0.000 0.485 184 L N 3.605 124.881 121.223 0.088 0.000 2.325 184 L HA 0.733 5.073 4.340 -0.000 0.000 0.281 184 L C -0.741 176.162 176.870 0.055 0.000 1.004 184 L CA -1.109 53.768 54.840 0.063 0.000 0.823 184 L CB 2.051 44.143 42.059 0.055 0.000 1.236 184 L HN 0.359 nan 8.230 nan 0.000 0.415 185 V N 4.288 124.241 119.914 0.065 0.000 2.350 185 V HA 0.435 4.555 4.120 -0.000 0.000 0.285 185 V C 0.091 176.337 176.094 0.253 0.000 1.014 185 V CA -0.317 62.057 62.300 0.124 0.000 0.831 185 V CB 1.576 33.456 31.823 0.094 0.000 1.000 185 V HN 0.709 nan 8.190 nan 0.000 0.433 186 M N 5.370 125.053 119.600 0.138 0.000 2.478 186 M HA 0.612 5.092 4.480 -0.000 0.000 0.327 186 M C -0.856 175.356 176.300 -0.146 0.000 1.187 186 M CA -0.530 54.775 55.300 0.009 0.000 1.022 186 M CB 1.789 34.336 32.600 -0.089 0.000 1.629 186 M HN 0.478 nan 8.290 nan 0.000 0.461 187 L N 2.035 122.950 121.223 -0.514 0.000 2.343 187 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 187 L C -1.063 175.505 176.870 -0.504 0.000 0.996 187 L CA -0.164 54.262 54.840 -0.690 0.000 0.831 187 L CB 1.384 42.574 42.059 -1.449 0.000 1.232 187 L HN 0.684 nan 8.230 nan 0.000 0.413 188 E N 4.499 124.511 120.200 -0.313 0.000 1.893 188 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 188 E C -0.260 176.215 176.600 -0.209 0.000 1.129 188 E CA -0.151 56.109 56.400 -0.233 0.000 0.904 188 E CB 0.371 29.982 29.700 -0.148 0.000 1.077 188 E HN 0.773 nan 8.360 nan 0.000 0.407 189 T N -2.234 112.171 114.554 -0.247 0.000 2.591 189 T HA 0.541 4.891 4.350 -0.000 0.000 0.274 189 T C -0.156 174.468 174.700 -0.126 0.000 0.945 189 T CA -0.814 61.188 62.100 -0.165 0.000 1.087 189 T CB 1.171 69.937 68.868 -0.171 0.000 1.416 189 T HN 0.129 nan 8.240 nan 0.000 0.514 190 V N -1.436 118.454 119.914 -0.041 0.000 2.380 190 V HA 0.546 4.666 4.120 -0.000 0.000 0.268 190 V C -3.173 172.969 176.094 0.080 0.000 1.008 190 V CA -2.253 60.047 62.300 -0.001 0.000 0.823 190 V CB -0.138 31.695 31.823 0.017 0.000 1.053 190 V HN 0.677 nan 8.190 nan 0.000 0.446 191 P HA 0.100 nan 4.420 nan 0.000 0.260 191 P C -0.246 177.195 177.300 0.235 0.000 1.172 191 P CA 0.933 64.190 63.100 0.262 0.000 0.760 191 P CB 0.303 32.175 31.700 0.287 0.000 0.773 192 Q N 1.161 121.114 119.800 0.255 0.000 2.301 192 Q HA 0.241 4.581 4.340 -0.000 0.000 0.267 192 Q C 1.283 177.346 176.000 0.104 0.000 1.035 192 Q CA -0.575 55.313 55.803 0.142 0.000 0.856 192 Q CB 1.519 30.319 28.738 0.103 0.000 1.337 192 Q HN 0.456 nan 8.270 nan 0.000 0.450 193 S N 0.346 116.080 115.700 0.056 0.000 2.420 193 S HA -0.117 4.353 4.470 -0.000 0.000 0.237 193 S C 1.042 175.636 174.600 -0.010 0.000 1.023 193 S CA 1.037 59.245 58.200 0.013 0.000 0.991 193 S CB -0.210 62.995 63.200 0.008 0.000 0.792 193 S HN 0.758 nan 8.310 nan 0.000 0.488 194 G N 0.587 109.390 108.800 0.004 0.000 4.649 194 G HA2 0.569 4.528 3.960 -0.000 0.000 0.312 194 G HA3 0.569 4.528 3.960 -0.000 0.000 0.312 194 G C -0.735 174.153 174.900 -0.020 0.000 1.403 194 G CA -0.436 44.656 45.100 -0.015 0.000 1.248 194 G HN 0.414 nan 8.290 nan 0.000 0.581 195 E N 0.138 120.324 120.200 -0.024 0.000 2.331 195 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 195 E C -1.236 175.302 176.600 -0.103 0.000 0.895 195 E CA -0.522 55.831 56.400 -0.079 0.000 0.753 195 E CB 2.692 32.384 29.700 -0.012 0.000 1.216 195 E HN 0.008 nan 8.360 nan 0.000 0.434 196 V N 4.279 124.071 119.914 -0.204 0.000 2.409 196 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 196 V C -1.153 174.863 176.094 -0.131 0.000 1.020 196 V CA -0.606 61.645 62.300 -0.081 0.000 0.848 196 V CB 0.721 32.522 31.823 -0.036 0.000 0.990 196 V HN 0.611 nan 8.190 nan 0.000 0.430 197 Y N 1.847 122.336 120.300 0.316 0.000 2.468 197 Y HA 0.745 5.295 4.550 -0.000 0.000 0.342 197 Y C 0.561 176.738 175.900 0.462 0.000 1.021 197 Y CA -0.604 57.752 58.100 0.427 0.000 1.079 197 Y CB 2.593 41.348 38.460 0.491 0.000 1.226 197 Y HN 0.539 nan 8.280 nan 0.000 0.460 198 T N 1.392 116.336 114.554 0.651 0.000 2.912 198 T HA 0.308 4.658 4.350 -0.000 0.000 0.299 198 T C -1.630 173.182 174.700 0.185 0.000 1.052 198 T CA -0.601 61.712 62.100 0.355 0.000 0.996 198 T CB 1.383 70.329 68.868 0.130 0.000 1.070 198 T HN 0.740 nan 8.240 nan 0.000 0.465 199 c N 3.770 122.248 118.600 -0.202 0.000 2.271 199 c HA 0.615 5.185 4.570 -0.000 0.000 0.323 199 c C 0.022 173.936 174.090 -0.293 0.000 1.245 199 c CA -0.415 55.560 56.329 -0.591 0.000 1.548 199 c CB -0.403 41.561 42.510 -0.909 0.000 2.214 199 c HN 0.973 nan 8.230 nan 0.000 0.477 200 Q N 4.462 124.166 119.800 -0.160 0.000 2.278 200 Q HA 0.654 4.993 4.340 -0.000 0.000 0.257 200 Q C -1.337 174.596 176.000 -0.112 0.000 0.928 200 Q CA -0.329 55.395 55.803 -0.132 0.000 0.932 200 Q CB 1.277 29.955 28.738 -0.100 0.000 1.221 200 Q HN 0.697 nan 8.270 nan 0.000 0.434 201 V N 4.577 124.415 119.914 -0.125 0.000 2.350 201 V HA 0.321 4.441 4.120 -0.000 0.000 0.285 201 V C -0.709 175.335 176.094 -0.084 0.000 1.014 201 V CA -0.686 61.538 62.300 -0.127 0.000 0.831 201 V CB 1.478 33.202 31.823 -0.166 0.000 1.000 201 V HN 0.840 nan 8.190 nan 0.000 0.433 202 E N 4.054 124.217 120.200 -0.063 0.000 2.175 202 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 202 E C -0.825 175.777 176.600 0.003 0.000 0.969 202 E CA -0.466 55.916 56.400 -0.031 0.000 0.796 202 E CB 1.598 31.282 29.700 -0.027 0.000 1.104 202 E HN 0.714 nan 8.360 nan 0.000 0.395 203 H N 3.607 122.609 119.070 -0.112 0.000 3.085 203 H HA 0.119 4.675 4.556 -0.000 0.000 0.356 203 H C -2.223 173.068 175.328 -0.062 0.000 1.178 203 H CA -1.877 54.098 56.048 -0.120 0.000 1.214 203 H CB 2.303 31.958 29.762 -0.179 0.000 1.881 203 H HN 0.325 nan 8.280 nan 0.000 0.538 204 P HA -0.148 nan 4.420 nan 0.000 0.226 204 P C 0.933 178.153 177.300 -0.134 0.000 1.146 204 P CA 1.191 64.118 63.100 -0.289 0.000 0.773 204 P CB 0.172 31.674 31.700 -0.329 0.000 0.772 205 S N -1.700 113.987 115.700 -0.022 0.000 2.575 205 S HA 0.142 4.612 4.470 -0.000 0.000 0.215 205 S C 0.643 175.318 174.600 0.124 0.000 0.966 205 S CA -0.367 57.923 58.200 0.150 0.000 0.911 205 S CB -0.668 62.736 63.200 0.339 0.000 0.780 205 S HN 0.047 nan 8.310 nan 0.000 0.514 206 L N 2.582 123.859 121.223 0.089 0.000 2.319 206 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 206 L C 1.641 178.523 176.870 0.019 0.000 1.005 206 L CA -0.533 54.338 54.840 0.053 0.000 0.828 206 L CB 1.700 43.788 42.059 0.047 0.000 1.227 206 L HN 0.250 nan 8.230 nan 0.000 0.415 207 T N -1.246 113.317 114.554 0.015 0.000 2.665 207 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 207 T C 0.343 175.041 174.700 -0.003 0.000 1.035 207 T CA 1.282 63.385 62.100 0.005 0.000 1.151 207 T CB -0.329 68.543 68.868 0.006 0.000 0.862 207 T HN 0.671 nan 8.240 nan 0.000 0.438 208 D N 0.262 120.659 120.400 -0.005 0.000 2.732 208 D HA 0.489 5.129 4.640 -0.000 0.000 0.229 208 D C -3.388 172.900 176.300 -0.021 0.000 1.152 208 D CA -2.896 51.096 54.000 -0.014 0.000 0.854 208 D CB 0.530 41.320 40.800 -0.016 0.000 1.590 208 D HN -0.009 nan 8.370 nan 0.000 0.468 209 P HA -0.031 nan 4.420 nan 0.000 0.261 209 P C -0.455 176.810 177.300 -0.059 0.000 1.158 209 P CA 0.071 63.143 63.100 -0.046 0.000 0.758 209 P CB 0.428 32.094 31.700 -0.057 0.000 0.763 210 V N 4.005 123.881 119.914 -0.063 0.000 2.465 210 V HA 0.403 4.523 4.120 -0.000 0.000 0.279 210 V C 0.668 176.705 176.094 -0.095 0.000 1.045 210 V CA 0.023 62.284 62.300 -0.066 0.000 0.938 210 V CB 1.398 33.188 31.823 -0.055 0.000 0.986 210 V HN 0.726 nan 8.190 nan 0.000 0.467 211 T N 1.996 116.496 114.554 -0.091 0.000 2.908 211 T HA 0.825 5.175 4.350 -0.000 0.000 0.290 211 T C -0.960 173.702 174.700 -0.064 0.000 1.034 211 T CA -0.797 61.236 62.100 -0.112 0.000 1.010 211 T CB 1.953 70.735 68.868 -0.143 0.000 1.068 211 T HN 0.316 nan 8.240 nan 0.000 0.481 212 V N 1.788 121.671 119.914 -0.052 0.000 2.577 212 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 212 V C -0.247 175.901 176.094 0.090 0.000 1.052 212 V CA -0.806 61.505 62.300 0.018 0.000 0.891 212 V CB 1.495 33.330 31.823 0.021 0.000 1.017 212 V HN 0.998 nan 8.190 nan 0.000 0.436 213 E N 2.529 122.803 120.200 0.125 0.000 2.314 213 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 213 E C -1.293 175.508 176.600 0.335 0.000 1.093 213 E CA -0.494 56.031 56.400 0.209 0.000 0.908 213 E CB 2.013 31.788 29.700 0.125 0.000 1.091 213 E HN 0.620 nan 8.360 nan 0.000 0.425 214 W N 1.479 122.902 121.300 0.206 0.000 3.439 214 W HA 0.335 4.996 4.660 0.000 0.000 0.323 214 W C -1.604 175.054 176.519 0.231 0.000 1.174 214 W CA -0.447 57.024 57.345 0.209 0.000 1.224 214 W CB 1.042 30.648 29.460 0.244 0.000 1.348 214 W HN 0.251 nan 8.180 nan 0.000 0.498 215 K N 4.303 124.207 120.400 -0.826 0.000 2.464 215 K HA 0.793 5.113 4.320 -0.000 0.000 0.253 215 K C -0.311 175.566 176.600 -1.204 0.000 0.933 215 K CA -0.936 54.891 56.287 -0.767 0.000 0.801 215 K CB 2.235 34.550 32.500 -0.309 0.000 1.271 215 K HN 0.428 nan 8.250 nan 0.000 0.430 216 A N 0.000 122.299 122.820 -0.868 0.000 2.254 216 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 216 A CA 0.000 51.749 52.037 -0.480 0.000 0.836 216 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486