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 3g1u_1_A DATA FIRST_RESID 3 DATA SEQUENCE DYKVKDISLA EWGRKAIELA ENEMPGLMEL RREYGPSQPL KGAKIAGCLH DATA SEQUENCE MTVQTAVLIE TLKALGAELR WSSCNIFSTQ DNAAAAIAKT GVPVFAWKGE DATA SEQUENCE TDEEYEWCIA QTVKGFSGDG LPNMILDDGG DLTNLVIDRY PELVPKIFGI DATA SEQUENCE SEETTTGVKN LYKRLSKGNL PISAINVNDX XXXXXFDNLY GCRESLVDGI DATA SEQUENCE KRATDVMIAG KTCCVCGYGD VGKGCAAALR AFGARVVVTE VDPINALQAS DATA SEQUENCE MEGYQVALVE DVMADAHIFV TTTGNDDIIT SDHFPHMRDD AIVCNIGHFD DATA SEQUENCE TEIQVGWLEA NAKEHVEIKP QVDRYTMENG RHIILLAKGR LVNLGCASGH DATA SEQUENCE PSFVMSNSFT NQVLAQIELW SNRDNGKYPR GDKAGVFFLP KALDEKVAAL DATA SEQUENCE HLAHVGAKLT KLTPKQAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.277 176.300 -0.039 0.000 2.045 3 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 3 D CB 0.000 40.838 40.800 0.063 0.000 0.688 4 Y N -1.506 118.702 120.300 -0.153 0.000 2.656 4 Y HA 0.638 5.283 4.550 0.158 0.000 0.334 4 Y C -1.521 174.255 175.900 -0.206 0.000 1.179 4 Y CA -1.202 56.548 58.100 -0.583 0.000 1.050 4 Y CB 1.224 39.460 38.460 -0.373 0.000 1.308 4 Y HN -0.124 nan 8.280 nan 0.000 0.456 5 K N 2.555 122.985 120.400 0.050 0.000 2.613 5 K HA 0.674 5.089 4.320 0.158 0.000 0.248 5 K C -1.714 175.160 176.600 0.457 0.000 0.959 5 K CA -0.652 55.868 56.287 0.388 0.000 0.855 5 K CB 2.082 34.979 32.500 0.662 0.000 1.143 5 K HN 0.892 nan 8.250 nan 0.000 0.437 6 V N 0.351 120.452 119.914 0.313 0.000 3.167 6 V HA 0.511 4.726 4.120 0.158 0.000 0.310 6 V C 0.754 176.901 176.094 0.088 0.000 1.207 6 V CA -0.908 61.556 62.300 0.274 0.000 1.059 6 V CB 1.851 33.764 31.823 0.151 0.000 1.079 6 V HN 0.591 nan 8.190 nan 0.000 0.446 7 K N 0.282 120.752 120.400 0.117 0.000 2.025 7 K HA 0.090 4.505 4.320 0.158 0.000 0.207 7 K C 0.327 176.934 176.600 0.012 0.000 1.049 7 K CA 2.134 58.430 56.287 0.014 0.000 0.933 7 K CB -0.116 32.453 32.500 0.115 0.000 0.714 7 K HN 0.951 nan 8.250 nan 0.000 0.438 8 D N -1.037 119.393 120.400 0.050 0.000 2.333 8 D HA 0.043 4.778 4.640 0.158 0.000 0.225 8 D C -0.059 176.266 176.300 0.042 0.000 1.345 8 D CA -0.266 53.763 54.000 0.048 0.000 0.971 8 D CB 0.613 41.452 40.800 0.065 0.000 1.451 8 D HN -0.039 nan 8.370 nan 0.000 0.561 9 I N 2.886 123.478 120.570 0.037 0.000 2.567 9 I HA -0.171 4.094 4.170 0.158 0.000 0.257 9 I C 1.975 178.099 176.117 0.011 0.000 1.184 9 I CA 1.658 62.958 61.300 -0.001 0.000 1.451 9 I CB 0.010 38.024 38.000 0.023 0.000 1.089 9 I HN 0.412 nan 8.210 nan 0.000 0.441 10 S N -0.518 115.206 115.700 0.039 0.000 2.522 10 S HA -0.017 4.548 4.470 0.158 0.000 0.227 10 S C 1.699 176.350 174.600 0.085 0.000 0.986 10 S CA 0.436 58.667 58.200 0.051 0.000 0.929 10 S CB -0.775 62.455 63.200 0.050 0.000 0.769 10 S HN 0.502 nan 8.310 nan 0.000 0.529 11 L N 0.894 122.179 121.223 0.104 0.000 2.610 11 L HA 0.244 4.679 4.340 0.158 0.000 0.232 11 L C 2.731 179.665 176.870 0.108 0.000 1.149 11 L CA 0.426 55.373 54.840 0.179 0.000 0.872 11 L CB -0.709 41.467 42.059 0.194 0.000 0.992 11 L HN 0.415 nan 8.230 nan 0.000 0.447 12 A N 0.530 123.375 122.820 0.041 0.000 1.902 12 A HA -0.205 4.210 4.320 0.158 0.000 0.217 12 A C 2.170 179.768 177.584 0.022 0.000 1.181 12 A CA 1.589 53.620 52.037 -0.010 0.000 0.623 12 A CB -0.201 18.773 19.000 -0.045 0.000 0.818 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 E N -1.181 119.060 120.200 0.069 0.000 2.051 13 E HA -0.207 4.237 4.350 0.158 0.000 0.192 13 E C 1.585 178.281 176.600 0.160 0.000 0.991 13 E CA 1.413 57.867 56.400 0.089 0.000 0.799 13 E CB -0.405 29.346 29.700 0.084 0.000 0.748 13 E HN 0.844 nan 8.360 nan 0.000 0.449 14 W N 1.489 122.787 121.300 -0.003 0.000 2.335 14 W HA -0.079 4.680 4.660 0.165 0.000 0.311 14 W C 2.231 178.752 176.519 0.003 0.000 1.213 14 W CA 2.076 59.423 57.345 0.003 0.000 1.274 14 W CB -1.025 28.440 29.460 0.008 0.000 1.148 14 W HN 0.083 nan 8.180 nan 0.000 0.498 15 G N 0.524 109.245 108.800 -0.132 0.000 2.476 15 G HA2 -0.374 3.681 3.960 0.158 0.000 0.218 15 G HA3 -0.374 3.681 3.960 0.158 0.000 0.218 15 G C 1.615 176.445 174.900 -0.118 0.000 1.164 15 G CA 1.499 46.448 45.100 -0.252 0.000 0.768 15 G HN 0.259 nan 8.290 nan 0.000 0.560 16 R N 0.965 121.438 120.500 -0.044 0.000 2.091 16 R HA -0.017 4.418 4.340 0.158 0.000 0.238 16 R C 2.474 178.779 176.300 0.008 0.000 1.136 16 R CA 1.819 57.907 56.100 -0.021 0.000 0.959 16 R CB -0.535 29.762 30.300 -0.005 0.000 0.856 16 R HN 0.398 nan 8.270 nan 0.000 0.437 17 K N -0.488 119.943 120.400 0.052 0.000 2.057 17 K HA -0.064 4.350 4.320 0.158 0.000 0.207 17 K C 2.085 178.723 176.600 0.064 0.000 1.049 17 K CA 1.590 57.924 56.287 0.079 0.000 0.931 17 K CB -0.277 32.309 32.500 0.143 0.000 0.714 17 K HN 0.267 nan 8.250 nan 0.000 0.440 18 A N 1.313 124.157 122.820 0.039 0.000 1.902 18 A HA -0.138 4.277 4.320 0.158 0.000 0.217 18 A C 2.146 179.723 177.584 -0.010 0.000 1.181 18 A CA 1.279 53.319 52.037 0.005 0.000 0.623 18 A CB -0.584 18.348 19.000 -0.112 0.000 0.818 18 A HN 0.179 nan 8.150 nan 0.000 0.443 19 I N -0.656 119.893 120.570 -0.034 0.000 2.226 19 I HA -0.266 3.999 4.170 0.158 0.000 0.245 19 I C 2.545 178.660 176.117 -0.004 0.000 1.100 19 I CA 1.779 63.061 61.300 -0.029 0.000 1.374 19 I CB -0.314 37.654 38.000 -0.053 0.000 1.057 19 I HN 0.525 nan 8.210 nan 0.000 0.413 20 E N 1.280 121.482 120.200 0.005 0.000 2.085 20 E HA -0.239 4.206 4.350 0.158 0.000 0.194 20 E C 2.330 178.948 176.600 0.029 0.000 0.994 20 E CA 1.278 57.688 56.400 0.016 0.000 0.801 20 E CB -0.033 29.680 29.700 0.022 0.000 0.743 20 E HN 0.463 nan 8.360 nan 0.000 0.453 21 L N 0.147 121.392 121.223 0.038 0.000 2.046 21 L HA -0.156 4.279 4.340 0.158 0.000 0.208 21 L C 2.696 179.595 176.870 0.049 0.000 1.077 21 L CA 1.025 55.895 54.840 0.050 0.000 0.747 21 L CB -0.548 41.548 42.059 0.061 0.000 0.896 21 L HN 0.217 nan 8.230 nan 0.000 0.432 22 A N 0.035 122.879 122.820 0.040 0.000 1.902 22 A HA -0.215 4.200 4.320 0.158 0.000 0.217 22 A C 2.135 179.742 177.584 0.037 0.000 1.181 22 A CA 1.555 53.619 52.037 0.044 0.000 0.623 22 A CB -0.440 18.583 19.000 0.038 0.000 0.818 22 A HN 0.444 nan 8.150 nan 0.000 0.443 23 E N -0.072 120.143 120.200 0.026 0.000 2.070 23 E HA -0.228 4.216 4.350 0.158 0.000 0.197 23 E C 1.607 178.215 176.600 0.014 0.000 1.004 23 E CA 1.281 57.692 56.400 0.018 0.000 0.805 23 E CB -0.242 29.465 29.700 0.011 0.000 0.744 23 E HN 0.502 nan 8.360 nan 0.000 0.451 24 N N 0.487 119.202 118.700 0.026 0.000 2.453 24 N HA -0.112 4.723 4.740 0.158 0.000 0.183 24 N C 1.082 176.581 175.510 -0.018 0.000 1.041 24 N CA 0.734 53.806 53.050 0.036 0.000 0.900 24 N CB 0.146 38.677 38.487 0.073 0.000 0.961 24 N HN 0.169 nan 8.380 nan 0.000 0.443 25 E N -0.565 119.621 120.200 -0.024 0.000 2.481 25 E HA 0.175 4.620 4.350 0.158 0.000 0.198 25 E C 0.061 176.664 176.600 0.005 0.000 1.027 25 E CA 0.101 56.461 56.400 -0.068 0.000 0.900 25 E CB 0.413 30.158 29.700 0.075 0.000 0.993 25 E HN 0.356 nan 8.360 nan 0.000 0.482 26 M N 1.470 121.064 119.600 -0.011 0.000 2.944 26 M HA 0.177 4.752 4.480 0.158 0.000 0.235 26 M C -1.975 174.307 176.300 -0.029 0.000 1.188 26 M CA -1.405 53.907 55.300 0.020 0.000 0.688 26 M CB 1.520 34.152 32.600 0.054 0.000 1.406 26 M HN -0.217 nan 8.290 nan 0.000 0.479 27 P HA -0.041 nan 4.420 nan 0.000 0.221 27 P C 1.445 178.615 177.300 -0.215 0.000 1.150 27 P CA 1.309 64.327 63.100 -0.137 0.000 0.800 27 P CB 0.141 31.769 31.700 -0.120 0.000 0.787 28 G N 1.014 109.581 108.800 -0.389 0.000 2.446 28 G HA2 -0.228 3.826 3.960 0.158 0.000 0.217 28 G HA3 -0.228 3.826 3.960 0.158 0.000 0.217 28 G C 1.681 176.558 174.900 -0.039 0.000 1.168 28 G CA 0.651 45.597 45.100 -0.257 0.000 0.771 28 G HN 0.229 nan 8.290 nan 0.000 0.551 29 L N -0.118 121.116 121.223 0.019 0.000 2.056 29 L HA -0.050 4.384 4.340 0.158 0.000 0.207 29 L C 3.064 179.943 176.870 0.016 0.000 1.078 29 L CA 0.695 55.563 54.840 0.047 0.000 0.749 29 L CB -0.313 41.791 42.059 0.076 0.000 0.901 29 L HN 0.162 nan 8.230 nan 0.000 0.433 30 M N -0.791 118.804 119.600 -0.009 0.000 2.229 30 M HA -0.173 4.401 4.480 0.158 0.000 0.264 30 M C 2.110 178.395 176.300 -0.025 0.000 1.063 30 M CA 1.388 56.680 55.300 -0.014 0.000 1.114 30 M CB -1.025 31.565 32.600 -0.016 0.000 1.387 30 M HN 0.111 nan 8.290 nan 0.000 0.420 31 E N 0.771 120.944 120.200 -0.045 0.000 2.106 31 E HA -0.031 4.414 4.350 0.158 0.000 0.192 31 E C 2.077 178.638 176.600 -0.066 0.000 0.984 31 E CA 0.876 57.239 56.400 -0.062 0.000 0.806 31 E CB -0.286 29.364 29.700 -0.085 0.000 0.750 31 E HN 0.464 nan 8.360 nan 0.000 0.458 32 L N -0.086 121.128 121.223 -0.016 0.000 2.131 32 L HA -0.135 4.300 4.340 0.158 0.000 0.210 32 L C 2.460 179.369 176.870 0.065 0.000 1.092 32 L CA 1.139 56.007 54.840 0.046 0.000 0.759 32 L CB -0.353 41.809 42.059 0.172 0.000 0.903 32 L HN 0.104 nan 8.230 nan 0.000 0.435 33 R N -0.194 120.328 120.500 0.035 0.000 2.075 33 R HA -0.161 4.273 4.340 0.158 0.000 0.232 33 R C 2.419 178.723 176.300 0.007 0.000 1.126 33 R CA 1.276 57.395 56.100 0.033 0.000 0.963 33 R CB -0.273 30.035 30.300 0.014 0.000 0.858 33 R HN 0.269 nan 8.270 nan 0.000 0.435 34 R N 1.124 121.608 120.500 -0.026 0.000 2.062 34 R HA -0.150 4.285 4.340 0.158 0.000 0.231 34 R C 2.196 178.450 176.300 -0.077 0.000 1.136 34 R CA 1.734 57.809 56.100 -0.042 0.000 0.948 34 R CB -0.088 30.184 30.300 -0.047 0.000 0.845 34 R HN 0.214 nan 8.270 nan 0.000 0.430 35 E N -0.858 119.245 120.200 -0.161 0.000 2.051 35 E HA -0.203 4.242 4.350 0.158 0.000 0.192 35 E C 1.074 177.502 176.600 -0.287 0.000 0.991 35 E CA 1.265 57.480 56.400 -0.308 0.000 0.799 35 E CB 0.044 29.414 29.700 -0.550 0.000 0.748 35 E HN 0.447 nan 8.360 nan 0.000 0.449 36 Y N -0.736 119.568 120.300 0.007 0.000 2.478 36 Y HA 0.278 4.922 4.550 0.156 0.000 0.261 36 Y C 2.006 177.911 175.900 0.008 0.000 1.127 36 Y CA 0.315 58.422 58.100 0.011 0.000 1.288 36 Y CB -0.186 38.283 38.460 0.015 0.000 1.084 36 Y HN 0.114 nan 8.280 nan 0.000 0.530 37 G N 1.777 110.649 108.800 0.121 0.000 2.514 37 G HA2 -0.254 3.800 3.960 0.158 0.000 0.217 37 G HA3 -0.254 3.800 3.960 0.158 0.000 0.217 37 G C -0.417 174.521 174.900 0.063 0.000 1.198 37 G CA 1.002 46.146 45.100 0.073 0.000 0.780 37 G HN 0.262 nan 8.290 nan 0.000 0.565 38 P HA -0.131 nan 4.420 nan 0.000 0.216 38 P C 2.281 179.615 177.300 0.058 0.000 1.154 38 P CA 2.314 65.441 63.100 0.045 0.000 0.865 38 P CB -0.228 31.492 31.700 0.034 0.000 0.789 39 S N -2.432 113.321 115.700 0.087 0.000 2.527 39 S HA -0.031 4.534 4.470 0.158 0.000 0.222 39 S C 0.714 175.360 174.600 0.076 0.000 0.985 39 S CA 0.072 58.325 58.200 0.088 0.000 0.921 39 S CB -0.821 62.452 63.200 0.121 0.000 0.772 39 S HN 0.063 nan 8.310 nan 0.000 0.529 40 Q N 1.012 120.856 119.800 0.072 0.000 2.423 40 Q HA -0.111 4.324 4.340 0.158 0.000 0.332 40 Q C -1.848 174.179 176.000 0.045 0.000 1.355 40 Q CA 0.928 56.760 55.803 0.048 0.000 0.947 40 Q CB -1.900 26.860 28.738 0.037 0.000 1.189 40 Q HN 0.549 nan 8.270 nan 0.000 0.418 41 P HA -0.062 nan 4.420 nan 0.000 0.242 41 P C 0.883 178.222 177.300 0.064 0.000 1.197 41 P CA 0.684 63.805 63.100 0.035 0.000 0.765 41 P CB 0.193 31.843 31.700 -0.082 0.000 0.936 42 L N -1.182 120.012 121.223 -0.049 0.000 2.857 42 L HA 0.246 4.680 4.340 0.158 0.000 0.249 42 L C 1.103 177.789 176.870 -0.306 0.000 1.172 42 L CA -0.427 54.253 54.840 -0.266 0.000 0.980 42 L CB 0.120 42.020 42.059 -0.265 0.000 1.299 42 L HN -0.142 nan 8.230 nan 0.000 0.535 43 K N 1.156 121.512 120.400 -0.073 0.000 2.453 43 K HA 0.171 4.586 4.320 0.158 0.000 0.280 43 K C 1.126 177.743 176.600 0.028 0.000 1.045 43 K CA 1.184 57.458 56.287 -0.022 0.000 1.059 43 K CB 0.330 32.861 32.500 0.051 0.000 0.901 43 K HN 0.269 nan 8.250 nan 0.000 0.475 44 G N 2.308 111.072 108.800 -0.060 0.000 2.279 44 G HA2 -0.270 3.785 3.960 0.158 0.000 0.223 44 G HA3 -0.270 3.785 3.960 0.158 0.000 0.223 44 G C 0.067 174.703 174.900 -0.440 0.000 1.015 44 G CA -0.060 45.058 45.100 0.031 0.000 0.621 44 G HN 0.926 nan 8.290 nan 0.000 0.506 45 A N 0.602 122.763 122.820 -1.099 0.000 2.488 45 A HA 0.602 5.017 4.320 0.158 0.000 0.249 45 A C 0.370 177.617 177.584 -0.562 0.000 1.083 45 A CA 0.725 51.989 52.037 -1.288 0.000 0.768 45 A CB 0.174 18.387 19.000 -1.312 0.000 1.017 45 A HN 0.419 nan 8.150 nan 0.000 0.496 46 K N 3.041 123.151 120.400 -0.484 0.000 2.478 46 K HA 0.414 4.828 4.320 0.158 0.000 0.236 46 K C -1.243 175.043 176.600 -0.523 0.000 1.021 46 K CA 0.162 56.123 56.287 -0.544 0.000 1.010 46 K CB 1.148 33.128 32.500 -0.866 0.000 1.331 46 K HN 0.665 nan 8.250 nan 0.000 0.470 47 I N 2.556 123.018 120.570 -0.181 0.000 2.312 47 I HA 0.202 4.466 4.170 0.158 0.000 0.291 47 I C 0.287 176.466 176.117 0.104 0.000 1.031 47 I CA -0.508 60.754 61.300 -0.065 0.000 1.293 47 I CB 1.372 39.375 38.000 0.005 0.000 1.403 47 I HN 0.511 nan 8.210 nan 0.000 0.484 48 A N 5.434 128.252 122.820 -0.003 0.000 2.309 48 A HA 0.686 5.101 4.320 0.158 0.000 0.290 48 A C 0.355 177.760 177.584 -0.297 0.000 1.206 48 A CA -0.288 51.735 52.037 -0.023 0.000 0.850 48 A CB 0.266 19.222 19.000 -0.073 0.000 1.118 48 A HN 0.835 nan 8.150 nan 0.000 0.523 49 G N 0.116 108.555 108.800 -0.601 0.000 2.470 49 G HA2 0.478 4.533 3.960 0.158 0.000 0.320 49 G HA3 0.478 4.533 3.960 0.158 0.000 0.320 49 G C -0.969 173.114 174.900 -1.362 0.000 1.245 49 G CA -0.305 43.953 45.100 -1.404 0.000 0.935 49 G HN 0.978 nan 8.290 nan 0.000 0.476 50 C N 4.547 123.303 119.300 -0.906 0.000 2.437 50 C HA 0.817 5.372 4.460 0.158 0.000 0.307 50 C C -0.612 174.153 174.990 -0.375 0.000 1.093 50 C CA -0.587 58.087 59.018 -0.573 0.000 1.463 50 C CB -1.616 25.913 27.740 -0.353 0.000 1.926 50 C HN 0.719 nan 8.230 nan 0.000 0.420 51 L N 6.294 127.374 121.223 -0.239 0.000 2.611 51 L HA 0.436 4.871 4.340 0.158 0.000 0.260 51 L C -0.543 176.449 176.870 0.204 0.000 0.924 51 L CA -0.378 54.463 54.840 0.000 0.000 0.901 51 L CB 1.364 43.545 42.059 0.203 0.000 1.369 51 L HN 0.643 nan 8.230 nan 0.000 0.415 52 H N 4.558 123.766 119.070 0.230 0.000 3.218 52 H HA -0.136 4.406 4.556 -0.024 0.000 0.259 52 H C 0.337 175.798 175.328 0.221 0.000 0.834 52 H CA 0.250 56.414 56.048 0.195 0.000 1.424 52 H CB 0.275 30.124 29.762 0.144 0.000 1.405 52 H HN 0.422 nan 8.280 nan 0.000 0.520 53 M N 4.643 124.420 119.600 0.294 0.000 3.445 53 M HA 0.000 4.575 4.480 0.158 0.000 0.224 53 M C 0.078 176.447 176.300 0.115 0.000 1.551 53 M CA -0.226 55.194 55.300 0.200 0.000 1.671 53 M CB -1.051 31.660 32.600 0.185 0.000 1.159 53 M HN 0.628 nan 8.290 nan 0.000 0.547 54 T N -1.708 112.917 114.554 0.118 0.000 2.923 54 T HA 0.471 4.916 4.350 0.158 0.000 0.281 54 T C 1.182 175.891 174.700 0.015 0.000 0.995 54 T CA -0.968 61.174 62.100 0.071 0.000 0.985 54 T CB 0.948 69.883 68.868 0.111 0.000 1.114 54 T HN 0.110 nan 8.240 nan 0.000 0.548 55 V N 1.341 121.247 119.914 -0.013 0.000 2.324 55 V HA -0.200 4.014 4.120 0.158 0.000 0.250 55 V C 2.909 179.014 176.094 0.018 0.000 1.060 55 V CA 2.047 64.326 62.300 -0.035 0.000 1.042 55 V CB -1.099 30.694 31.823 -0.049 0.000 0.650 55 V HN 0.808 nan 8.190 nan 0.000 0.450 56 Q N -0.257 119.597 119.800 0.089 0.000 2.050 56 Q HA -0.162 4.273 4.340 0.158 0.000 0.202 56 Q C 2.362 178.540 176.000 0.296 0.000 0.980 56 Q CA 2.346 58.264 55.803 0.192 0.000 0.840 56 Q CB -0.988 27.873 28.738 0.205 0.000 0.898 56 Q HN 0.599 nan 8.270 nan 0.000 0.424 57 T N 0.579 115.291 114.554 0.263 0.000 2.803 57 T HA -0.167 4.277 4.350 0.158 0.000 0.269 57 T C 1.778 176.323 174.700 -0.259 0.000 1.052 57 T CA 1.179 63.271 62.100 -0.013 0.000 1.136 57 T CB -0.420 68.468 68.868 0.033 0.000 0.864 57 T HN 0.430 nan 8.240 nan 0.000 0.467 58 A N 0.801 123.516 122.820 -0.175 0.000 1.972 58 A HA -0.047 4.368 4.320 0.158 0.000 0.219 58 A C 2.502 179.968 177.584 -0.196 0.000 1.169 58 A CA 1.271 53.170 52.037 -0.229 0.000 0.635 58 A CB -0.758 18.149 19.000 -0.156 0.000 0.810 58 A HN 0.402 nan 8.150 nan 0.000 0.446 59 V N -0.392 119.460 119.914 -0.104 0.000 2.591 59 V HA -0.147 4.068 4.120 0.158 0.000 0.249 59 V C 2.392 178.429 176.094 -0.095 0.000 1.053 59 V CA 1.538 63.801 62.300 -0.062 0.000 1.068 59 V CB -0.605 31.229 31.823 0.019 0.000 0.689 59 V HN 0.600 nan 8.190 nan 0.000 0.462 60 L N 0.380 121.502 121.223 -0.167 0.000 2.027 60 L HA -0.093 4.342 4.340 0.158 0.000 0.206 60 L C 2.172 178.843 176.870 -0.331 0.000 1.074 60 L CA 1.901 56.566 54.840 -0.291 0.000 0.745 60 L CB -0.552 41.089 42.059 -0.696 0.000 0.898 60 L HN 0.207 nan 8.230 nan 0.000 0.433 61 I N -0.234 120.045 120.570 -0.484 0.000 2.208 61 I HA -0.298 3.967 4.170 0.158 0.000 0.245 61 I C 2.272 178.232 176.117 -0.262 0.000 1.097 61 I CA 1.705 62.702 61.300 -0.504 0.000 1.363 61 I CB -0.369 37.217 38.000 -0.690 0.000 1.051 61 I HN 0.383 nan 8.210 nan 0.000 0.413 62 E N -0.192 119.886 120.200 -0.204 0.000 2.358 62 E HA -0.102 4.343 4.350 0.158 0.000 0.195 62 E C 2.003 178.553 176.600 -0.083 0.000 1.010 62 E CA 1.098 57.423 56.400 -0.124 0.000 0.856 62 E CB -0.015 29.622 29.700 -0.104 0.000 0.795 62 E HN 0.470 nan 8.360 nan 0.000 0.504 63 T N 1.471 115.975 114.554 -0.083 0.000 2.812 63 T HA -0.064 4.381 4.350 0.158 0.000 0.264 63 T C 1.955 176.632 174.700 -0.039 0.000 1.042 63 T CA 0.684 62.759 62.100 -0.041 0.000 1.140 63 T CB -0.078 68.778 68.868 -0.019 0.000 0.870 63 T HN 0.083 nan 8.240 nan 0.000 0.445 64 L N 0.668 121.850 121.223 -0.069 0.000 2.056 64 L HA -0.066 4.369 4.340 0.158 0.000 0.207 64 L C 2.627 179.462 176.870 -0.058 0.000 1.078 64 L CA 1.308 56.112 54.840 -0.059 0.000 0.749 64 L CB -0.421 41.606 42.059 -0.053 0.000 0.901 64 L HN 0.190 nan 8.230 nan 0.000 0.433 65 K N 0.606 120.969 120.400 -0.062 0.000 2.026 65 K HA -0.171 4.244 4.320 0.158 0.000 0.208 65 K C 2.061 178.640 176.600 -0.036 0.000 1.048 65 K CA 1.445 57.703 56.287 -0.049 0.000 0.929 65 K CB -0.189 32.277 32.500 -0.058 0.000 0.713 65 K HN 0.232 nan 8.250 nan 0.000 0.439 66 A N 0.159 122.961 122.820 -0.030 0.000 2.125 66 A HA -0.062 4.353 4.320 0.158 0.000 0.219 66 A C 1.521 179.106 177.584 0.002 0.000 1.156 66 A CA 1.070 53.100 52.037 -0.012 0.000 0.671 66 A CB -0.246 18.750 19.000 -0.006 0.000 0.794 66 A HN 0.296 nan 8.150 nan 0.000 0.459 67 L N -1.560 119.660 121.223 -0.005 0.000 2.628 67 L HA 0.332 4.767 4.340 0.158 0.000 0.229 67 L C 1.650 178.502 176.870 -0.030 0.000 1.137 67 L CA 0.970 55.811 54.840 0.002 0.000 0.909 67 L CB -0.133 41.925 42.059 -0.000 0.000 1.137 67 L HN 0.560 nan 8.230 nan 0.000 0.470 68 G N -1.415 107.362 108.800 -0.038 0.000 2.213 68 G HA2 -0.204 3.850 3.960 0.158 0.000 0.226 68 G HA3 -0.204 3.850 3.960 0.158 0.000 0.226 68 G C 0.642 175.488 174.900 -0.090 0.000 0.992 68 G CA -0.013 45.057 45.100 -0.050 0.000 0.632 68 G HN 0.611 nan 8.290 nan 0.000 0.511 69 A N 0.155 122.904 122.820 -0.119 0.000 2.425 69 A HA 0.575 4.989 4.320 0.158 0.000 0.242 69 A C 0.409 177.957 177.584 -0.060 0.000 1.077 69 A CA 0.827 52.774 52.037 -0.150 0.000 0.781 69 A CB 0.395 19.304 19.000 -0.151 0.000 1.020 69 A HN 0.540 nan 8.150 nan 0.000 0.494 70 E N 0.371 120.553 120.200 -0.030 0.000 2.179 70 E HA 0.589 5.034 4.350 0.158 0.000 0.275 70 E C -1.598 175.128 176.600 0.210 0.000 0.945 70 E CA -0.424 56.031 56.400 0.092 0.000 0.792 70 E CB 0.809 30.597 29.700 0.147 0.000 1.125 70 E HN 0.526 nan 8.360 nan 0.000 0.397 71 L N 3.155 124.518 121.223 0.234 0.000 2.371 71 L HA 0.614 5.049 4.340 0.158 0.000 0.262 71 L C -0.420 176.589 176.870 0.232 0.000 1.006 71 L CA -0.712 54.320 54.840 0.319 0.000 0.818 71 L CB 2.132 44.355 42.059 0.272 0.000 1.354 71 L HN 0.404 nan 8.230 nan 0.000 0.415 72 R N 0.953 121.604 120.500 0.252 0.000 2.574 72 R HA 0.483 4.918 4.340 0.158 0.000 0.288 72 R C -1.901 174.537 176.300 0.229 0.000 1.004 72 R CA -0.621 55.534 56.100 0.091 0.000 0.895 72 R CB 2.533 32.644 30.300 -0.314 0.000 1.191 72 R HN 0.567 nan 8.270 nan 0.000 0.444 73 W N 2.178 123.511 121.300 0.056 0.000 2.915 73 W HA 0.434 5.173 4.660 0.131 0.000 0.337 73 W C -0.767 175.801 176.519 0.082 0.000 1.102 73 W CA -0.326 57.039 57.345 0.032 0.000 1.224 73 W CB 2.443 31.896 29.460 -0.012 0.000 1.416 73 W HN 0.682 nan 8.180 nan 0.000 0.503 74 S N 1.998 117.654 115.700 -0.073 0.000 2.651 74 S HA 0.581 5.146 4.470 0.158 0.000 0.279 74 S C -0.941 173.652 174.600 -0.012 0.000 1.148 74 S CA -0.627 57.585 58.200 0.020 0.000 0.837 74 S CB 1.914 65.038 63.200 -0.126 0.000 1.138 74 S HN 0.317 nan 8.310 nan 0.000 0.478 75 S N -0.496 115.226 115.700 0.036 0.000 2.610 75 S HA 0.373 4.938 4.470 0.158 0.000 0.273 75 S C 0.968 175.588 174.600 0.034 0.000 1.274 75 S CA -0.347 57.895 58.200 0.070 0.000 1.023 75 S CB 0.235 63.508 63.200 0.123 0.000 0.962 75 S HN 1.233 nan 8.310 nan 0.000 0.523 76 C N 3.228 122.517 119.300 -0.018 0.000 2.614 76 C HA 0.545 5.100 4.460 0.158 0.000 0.299 76 C C 0.302 175.360 174.990 0.114 0.000 1.293 76 C CA -0.926 58.132 59.018 0.066 0.000 1.713 76 C CB -2.068 25.605 27.740 -0.112 0.000 1.890 76 C HN 0.712 nan 8.230 nan 0.000 0.602 77 N N 0.773 119.564 118.700 0.152 0.000 2.446 77 N HA 0.248 5.083 4.740 0.158 0.000 0.272 77 N C 0.487 175.979 175.510 -0.029 0.000 1.127 77 N CA -0.355 52.692 53.050 -0.005 0.000 0.896 77 N CB 1.506 40.059 38.487 0.110 0.000 1.658 77 N HN 0.362 nan 8.380 nan 0.000 0.483 78 I N -0.896 119.504 120.570 -0.282 0.000 2.614 78 I HA 0.041 4.306 4.170 0.158 0.000 0.258 78 I C 0.189 176.072 176.117 -0.390 0.000 1.189 78 I CA 1.181 62.235 61.300 -0.411 0.000 1.462 78 I CB -0.221 37.369 38.000 -0.683 0.000 1.092 78 I HN 0.195 nan 8.210 nan 0.000 0.442 79 F N 1.208 121.174 119.950 0.027 0.000 2.682 79 F HA 0.230 4.846 4.527 0.148 0.000 0.308 79 F C 2.319 178.153 175.800 0.056 0.000 1.093 79 F CA -0.032 57.995 58.000 0.046 0.000 1.244 79 F CB -0.107 38.914 39.000 0.036 0.000 1.052 79 F HN 0.145 nan 8.300 nan 0.000 0.573 80 S N -2.207 113.625 115.700 0.221 0.000 2.486 80 S HA 0.044 4.609 4.470 0.158 0.000 0.220 80 S C 1.012 175.709 174.600 0.162 0.000 1.011 80 S CA 0.046 58.350 58.200 0.172 0.000 0.921 80 S CB -0.732 62.605 63.200 0.228 0.000 0.785 80 S HN 0.069 nan 8.310 nan 0.000 0.517 81 T N 3.382 118.039 114.554 0.171 0.000 2.934 81 T HA 0.089 4.534 4.350 0.158 0.000 0.306 81 T C -0.304 174.465 174.700 0.116 0.000 1.042 81 T CA 0.501 62.690 62.100 0.149 0.000 1.145 81 T CB 0.331 69.288 68.868 0.149 0.000 0.982 81 T HN 0.444 nan 8.240 nan 0.000 0.544 82 Q N 2.408 122.249 119.800 0.068 0.000 2.368 82 Q HA 0.176 4.611 4.340 0.158 0.000 0.256 82 Q C 0.355 176.340 176.000 -0.024 0.000 0.980 82 Q CA -0.735 55.071 55.803 0.004 0.000 0.887 82 Q CB 1.217 29.924 28.738 -0.052 0.000 1.221 82 Q HN 0.533 nan 8.270 nan 0.000 0.458 83 D N 1.860 122.262 120.400 0.004 0.000 2.144 83 D HA -0.181 4.554 4.640 0.158 0.000 0.199 83 D C 1.529 177.792 176.300 -0.062 0.000 0.984 83 D CA 1.263 55.282 54.000 0.033 0.000 0.834 83 D CB 0.134 40.997 40.800 0.105 0.000 0.955 83 D HN 0.609 nan 8.370 nan 0.000 0.465 84 N N 1.587 120.153 118.700 -0.222 0.000 2.120 84 N HA -0.155 4.680 4.740 0.158 0.000 0.188 84 N C 1.735 177.094 175.510 -0.252 0.000 1.024 84 N CA 1.755 54.606 53.050 -0.331 0.000 0.852 84 N CB -0.712 37.231 38.487 -0.907 0.000 1.003 84 N HN 0.119 nan 8.380 nan 0.000 0.424 85 A N 0.987 123.667 122.820 -0.233 0.000 1.877 85 A HA 0.194 4.609 4.320 0.158 0.000 0.216 85 A C 2.529 180.037 177.584 -0.127 0.000 1.186 85 A CA 2.287 54.225 52.037 -0.166 0.000 0.620 85 A CB -1.169 17.755 19.000 -0.128 0.000 0.822 85 A HN 0.533 nan 8.150 nan 0.000 0.443 86 A N -0.138 122.634 122.820 -0.080 0.000 1.902 86 A HA 0.147 4.562 4.320 0.158 0.000 0.217 86 A C 2.512 180.031 177.584 -0.109 0.000 1.181 86 A CA 2.179 54.183 52.037 -0.055 0.000 0.623 86 A CB -1.036 17.989 19.000 0.042 0.000 0.818 86 A HN 1.065 nan 8.150 nan 0.000 0.443 87 A N -0.154 122.606 122.820 -0.101 0.000 1.902 87 A HA 0.165 4.580 4.320 0.158 0.000 0.217 87 A C 2.512 179.996 177.584 -0.167 0.000 1.181 87 A CA 2.083 54.035 52.037 -0.140 0.000 0.623 87 A CB -1.041 17.915 19.000 -0.073 0.000 0.818 87 A HN 1.082 nan 8.150 nan 0.000 0.443 88 A N -0.068 122.669 122.820 -0.138 0.000 1.908 88 A HA -0.095 4.319 4.320 0.158 0.000 0.218 88 A C 2.025 179.520 177.584 -0.148 0.000 1.181 88 A CA 1.706 53.667 52.037 -0.127 0.000 0.627 88 A CB -0.467 18.462 19.000 -0.119 0.000 0.818 88 A HN 0.420 nan 8.150 nan 0.000 0.445 89 I N -0.308 120.160 120.570 -0.170 0.000 2.286 89 I HA -0.175 4.089 4.170 0.158 0.000 0.245 89 I C 2.930 178.918 176.117 -0.216 0.000 1.104 89 I CA 1.359 62.549 61.300 -0.184 0.000 1.397 89 I CB -1.556 36.322 38.000 -0.202 0.000 1.072 89 I HN 0.364 nan 8.210 nan 0.000 0.417 90 A N 0.888 123.529 122.820 -0.297 0.000 1.933 90 A HA -0.258 4.156 4.320 0.158 0.000 0.218 90 A C 2.318 179.612 177.584 -0.482 0.000 1.175 90 A CA 1.968 53.699 52.037 -0.510 0.000 0.628 90 A CB -0.507 17.979 19.000 -0.858 0.000 0.814 90 A HN 0.298 nan 8.150 nan 0.000 0.444 91 K N 0.325 120.521 120.400 -0.339 0.000 2.152 91 K HA -0.135 4.279 4.320 0.158 0.000 0.206 91 K C 1.823 178.349 176.600 -0.123 0.000 1.048 91 K CA 2.198 58.363 56.287 -0.203 0.000 0.933 91 K CB -0.625 31.793 32.500 -0.136 0.000 0.721 91 K HN 0.587 nan 8.250 nan 0.000 0.447 92 T N -3.941 110.541 114.554 -0.122 0.000 3.113 92 T HA 0.193 4.638 4.350 0.158 0.000 0.256 92 T C 1.366 176.031 174.700 -0.058 0.000 1.131 92 T CA 0.516 62.569 62.100 -0.078 0.000 1.074 92 T CB 0.013 68.832 68.868 -0.082 0.000 0.944 92 T HN 0.364 nan 8.240 nan 0.000 0.516 93 G N 0.495 109.256 108.800 -0.065 0.000 2.176 93 G HA2 -0.211 3.844 3.960 0.158 0.000 0.232 93 G HA3 -0.211 3.844 3.960 0.158 0.000 0.232 93 G C 0.028 174.916 174.900 -0.019 0.000 0.986 93 G CA -0.182 44.909 45.100 -0.016 0.000 0.643 93 G HN 0.657 nan 8.290 nan 0.000 0.522 94 V N 2.373 122.253 119.914 -0.057 0.000 2.479 94 V HA 0.331 4.546 4.120 0.158 0.000 0.281 94 V C -1.524 174.539 176.094 -0.053 0.000 1.031 94 V CA -0.840 61.430 62.300 -0.050 0.000 1.038 94 V CB 1.169 32.945 31.823 -0.079 0.000 0.981 94 V HN 0.133 nan 8.190 nan 0.000 0.478 95 P HA 0.183 nan 4.420 nan 0.000 0.269 95 P C -0.738 176.498 177.300 -0.108 0.000 1.252 95 P CA 0.424 63.487 63.100 -0.063 0.000 0.780 95 P CB 0.756 32.484 31.700 0.048 0.000 0.829 96 V N 5.692 125.393 119.914 -0.354 0.000 2.789 96 V HA 0.629 4.844 4.120 0.158 0.000 0.311 96 V C -1.583 174.207 176.094 -0.507 0.000 1.073 96 V CA -0.794 61.387 62.300 -0.198 0.000 0.921 96 V CB 1.289 33.088 31.823 -0.039 0.000 1.009 96 V HN 0.225 nan 8.190 nan 0.000 0.426 97 F N 5.701 125.773 119.950 0.203 0.000 2.676 97 F HA 0.865 5.484 4.527 0.154 0.000 0.371 97 F C 0.201 176.116 175.800 0.192 0.000 1.141 97 F CA -0.037 58.125 58.000 0.270 0.000 1.133 97 F CB 1.742 40.824 39.000 0.137 0.000 1.376 97 F HN 0.751 nan 8.300 nan 0.000 0.491 98 A N 2.929 125.978 122.820 0.381 0.000 2.532 98 A HA 0.741 5.156 4.320 0.158 0.000 0.296 98 A C -1.984 175.839 177.584 0.399 0.000 1.058 98 A CA -0.770 51.383 52.037 0.193 0.000 0.729 98 A CB 0.644 19.753 19.000 0.182 0.000 1.285 98 A HN 0.758 nan 8.150 nan 0.000 0.396 99 W N 1.300 122.700 121.300 0.168 0.000 3.167 99 W HA 0.737 5.498 4.660 0.168 0.000 0.324 99 W C -0.611 175.998 176.519 0.149 0.000 1.230 99 W CA -0.976 56.453 57.345 0.139 0.000 1.184 99 W CB 1.149 30.686 29.460 0.128 0.000 1.414 99 W HN 0.695 nan 8.180 nan 0.000 0.551 100 K N 1.681 122.285 120.400 0.340 0.000 2.416 100 K HA 0.417 4.832 4.320 0.158 0.000 0.283 100 K C 0.849 177.672 176.600 0.372 0.000 1.037 100 K CA 1.117 57.578 56.287 0.290 0.000 0.995 100 K CB 0.159 32.817 32.500 0.263 0.000 0.938 100 K HN 1.285 nan 8.250 nan 0.000 0.475 101 G N 3.114 112.116 108.800 0.336 0.000 2.203 101 G HA2 -0.214 3.841 3.960 0.158 0.000 0.231 101 G HA3 -0.214 3.841 3.960 0.158 0.000 0.231 101 G C -0.499 174.532 174.900 0.219 0.000 1.058 101 G CA -0.249 45.079 45.100 0.380 0.000 0.781 101 G HN 0.688 nan 8.290 nan 0.000 0.496 102 E N 0.948 121.102 120.200 -0.078 0.000 2.383 102 E HA 0.450 4.895 4.350 0.158 0.000 0.264 102 E C 1.376 177.942 176.600 -0.055 0.000 1.050 102 E CA 0.396 56.725 56.400 -0.118 0.000 0.896 102 E CB 0.682 30.128 29.700 -0.423 0.000 0.982 102 E HN 0.481 nan 8.360 nan 0.000 0.424 103 T N -0.446 114.148 114.554 0.067 0.000 2.788 103 T HA 0.043 4.488 4.350 0.158 0.000 0.287 103 T C 0.642 175.362 174.700 0.032 0.000 1.007 103 T CA -0.831 61.294 62.100 0.042 0.000 1.005 103 T CB 0.741 69.662 68.868 0.088 0.000 1.012 103 T HN 0.245 nan 8.240 nan 0.000 0.530 104 D N 0.637 121.050 120.400 0.022 0.000 2.123 104 D HA -0.143 4.592 4.640 0.158 0.000 0.196 104 D C 2.236 178.617 176.300 0.135 0.000 0.992 104 D CA 1.581 55.610 54.000 0.049 0.000 0.833 104 D CB -0.086 40.728 40.800 0.022 0.000 0.954 104 D HN 0.862 nan 8.370 nan 0.000 0.455 105 E N 1.133 121.401 120.200 0.113 0.000 2.152 105 E HA -0.159 4.286 4.350 0.158 0.000 0.192 105 E C 1.702 178.412 176.600 0.183 0.000 0.983 105 E CA 0.759 57.238 56.400 0.132 0.000 0.818 105 E CB -0.539 29.218 29.700 0.095 0.000 0.758 105 E HN 0.393 nan 8.360 nan 0.000 0.467 106 E N 0.229 120.534 120.200 0.175 0.000 2.106 106 E HA -0.166 4.279 4.350 0.158 0.000 0.192 106 E C 1.930 178.631 176.600 0.169 0.000 0.984 106 E CA 1.027 57.560 56.400 0.221 0.000 0.806 106 E CB -0.381 29.472 29.700 0.256 0.000 0.750 106 E HN 0.272 nan 8.360 nan 0.000 0.458 107 Y N 2.143 122.426 120.300 -0.028 0.000 2.081 107 Y HA -0.278 4.361 4.550 0.148 0.000 0.280 107 Y C 1.903 177.801 175.900 -0.003 0.000 1.163 107 Y CA 2.025 60.080 58.100 -0.075 0.000 1.135 107 Y CB -0.028 38.374 38.460 -0.096 0.000 0.970 107 Y HN -0.023 nan 8.280 nan 0.000 0.498 108 E N -1.202 119.032 120.200 0.056 0.000 2.106 108 E HA -0.244 4.200 4.350 0.158 0.000 0.192 108 E C 1.857 178.449 176.600 -0.014 0.000 0.984 108 E CA 1.108 57.496 56.400 -0.019 0.000 0.806 108 E CB -0.589 29.169 29.700 0.098 0.000 0.750 108 E HN 0.702 nan 8.360 nan 0.000 0.458 109 W N 0.831 122.085 121.300 -0.076 0.000 2.338 109 W HA -0.280 4.473 4.660 0.155 0.000 0.304 109 W C 2.083 178.516 176.519 -0.144 0.000 1.212 109 W CA 1.292 58.597 57.345 -0.067 0.000 1.264 109 W CB -0.425 29.044 29.460 0.015 0.000 1.142 109 W HN 0.050 nan 8.180 nan 0.000 0.512 110 C N 0.328 119.619 119.300 -0.015 0.000 2.432 110 C HA -0.193 4.361 4.460 0.158 0.000 0.277 110 C C 2.680 177.411 174.990 -0.431 0.000 1.249 110 C CA 1.365 60.255 59.018 -0.213 0.000 1.725 110 C CB -1.470 26.236 27.740 -0.057 0.000 2.028 110 C HN 0.361 nan 8.230 nan 0.000 0.477 111 I N 1.537 121.852 120.570 -0.426 0.000 2.361 111 I HA -0.197 4.068 4.170 0.158 0.000 0.251 111 I C 2.685 178.547 176.117 -0.424 0.000 1.133 111 I CA 1.635 62.687 61.300 -0.414 0.000 1.413 111 I CB -0.675 37.082 38.000 -0.406 0.000 1.073 111 I HN 0.277 nan 8.210 nan 0.000 0.424 112 A N 0.277 122.832 122.820 -0.441 0.000 2.015 112 A HA -0.147 4.268 4.320 0.158 0.000 0.219 112 A C 2.176 179.420 177.584 -0.566 0.000 1.163 112 A CA 0.981 52.772 52.037 -0.410 0.000 0.646 112 A CB -0.277 18.553 19.000 -0.284 0.000 0.806 112 A HN 0.373 nan 8.150 nan 0.000 0.448 113 Q N -0.156 119.136 119.800 -0.848 0.000 2.436 113 Q HA -0.082 4.353 4.340 0.158 0.000 0.209 113 Q C 1.864 177.424 176.000 -0.734 0.000 0.965 113 Q CA 1.695 56.861 55.803 -1.061 0.000 0.910 113 Q CB -0.788 26.726 28.738 -2.039 0.000 0.980 113 Q HN 0.861 nan 8.270 nan 0.000 0.491 114 T N -3.176 111.074 114.554 -0.507 0.000 3.044 114 T HA 0.074 4.519 4.350 0.158 0.000 0.250 114 T C 1.382 175.985 174.700 -0.163 0.000 1.081 114 T CA 0.487 62.410 62.100 -0.294 0.000 1.040 114 T CB -0.067 68.671 68.868 -0.217 0.000 0.962 114 T HN 0.104 nan 8.240 nan 0.000 0.506 115 V N -0.507 119.248 119.914 -0.265 0.000 3.249 115 V HA 0.504 4.719 4.120 0.158 0.000 0.338 115 V C 0.027 176.035 176.094 -0.144 0.000 1.363 115 V CA -0.679 61.484 62.300 -0.229 0.000 1.205 115 V CB -1.423 30.055 31.823 -0.575 0.000 1.164 115 V HN 0.679 nan 8.190 nan 0.000 0.458 116 K N -1.176 119.162 120.400 -0.102 0.000 2.579 116 K HA 0.693 5.107 4.320 0.158 0.000 0.284 116 K C 0.270 176.795 176.600 -0.125 0.000 0.990 116 K CA -0.298 55.966 56.287 -0.038 0.000 0.880 116 K CB 1.350 33.801 32.500 -0.081 0.000 1.488 116 K HN 0.873 nan 8.250 nan 0.000 0.425 117 G N 0.330 109.098 108.800 -0.053 0.000 2.179 117 G HA2 -0.179 3.876 3.960 0.158 0.000 0.220 117 G HA3 -0.179 3.876 3.960 0.158 0.000 0.220 117 G C -0.374 174.438 174.900 -0.147 0.000 0.990 117 G CA -0.087 44.939 45.100 -0.123 0.000 0.646 117 G HN 0.402 nan 8.290 nan 0.000 0.517 118 F N 2.232 122.170 119.950 -0.019 0.000 2.456 118 F HA 0.513 5.132 4.527 0.154 0.000 0.306 118 F C 1.754 177.554 175.800 -0.000 0.000 1.278 118 F CA 0.429 58.424 58.000 -0.008 0.000 1.264 118 F CB 0.292 39.278 39.000 -0.023 0.000 1.253 118 F HN 0.284 nan 8.300 nan 0.000 0.554 119 S N -0.037 115.797 115.700 0.223 0.000 2.617 119 S HA 0.572 5.136 4.470 0.158 0.000 0.259 119 S C 0.684 175.350 174.600 0.110 0.000 1.301 119 S CA -0.360 57.915 58.200 0.124 0.000 0.984 119 S CB 0.702 63.961 63.200 0.097 0.000 0.954 119 S HN 1.462 nan 8.310 nan 0.000 0.572 120 G N 1.819 110.663 108.800 0.074 0.000 2.591 120 G HA2 -0.392 3.663 3.960 0.158 0.000 0.298 120 G HA3 -0.392 3.663 3.960 0.158 0.000 0.298 120 G C 0.237 175.171 174.900 0.057 0.000 1.195 120 G CA 0.811 45.947 45.100 0.060 0.000 0.989 120 G HN 1.323 nan 8.290 nan 0.000 0.551 121 D N 1.461 121.892 120.400 0.052 0.000 2.378 121 D HA 0.361 5.096 4.640 0.158 0.000 0.227 121 D C 1.865 178.201 176.300 0.060 0.000 1.012 121 D CA 1.417 55.444 54.000 0.045 0.000 0.905 121 D CB -0.690 40.128 40.800 0.030 0.000 0.895 121 D HN 2.234 nan 8.370 nan 0.000 0.532 122 G N -0.316 108.543 108.800 0.098 0.000 2.143 122 G HA2 -0.253 3.802 3.960 0.158 0.000 0.248 122 G HA3 -0.253 3.802 3.960 0.158 0.000 0.248 122 G C -0.109 174.922 174.900 0.217 0.000 0.991 122 G CA 0.371 45.565 45.100 0.157 0.000 0.689 122 G HN 0.430 nan 8.290 nan 0.000 0.522 123 L N 1.136 122.426 121.223 0.111 0.000 2.334 123 L HA 0.535 4.969 4.340 0.158 0.000 0.276 123 L C -1.752 174.947 176.870 -0.284 0.000 1.014 123 L CA -2.519 52.324 54.840 0.004 0.000 0.815 123 L CB 2.124 44.157 42.059 -0.042 0.000 1.268 123 L HN -0.091 nan 8.230 nan 0.000 0.428 124 P HA 0.103 nan 4.420 nan 0.000 0.274 124 P C -0.858 176.191 177.300 -0.420 0.000 1.231 124 P CA -0.246 62.417 63.100 -0.729 0.000 0.790 124 P CB 0.816 32.263 31.700 -0.421 0.000 0.951 125 N N 0.148 118.630 118.700 -0.364 0.000 2.159 125 N HA 0.147 4.982 4.740 0.158 0.000 0.217 125 N C 0.022 175.484 175.510 -0.080 0.000 1.223 125 N CA 0.187 53.111 53.050 -0.210 0.000 0.896 125 N CB 0.258 38.799 38.487 0.090 0.000 1.064 125 N HN 0.166 nan 8.380 nan 0.000 0.518 126 M N 0.751 120.275 119.600 -0.127 0.000 2.433 126 M HA 0.456 5.031 4.480 0.158 0.000 0.290 126 M C -1.424 174.803 176.300 -0.121 0.000 1.173 126 M CA -0.537 54.728 55.300 -0.058 0.000 0.905 126 M CB 2.464 35.048 32.600 -0.027 0.000 1.692 126 M HN -0.066 nan 8.290 nan 0.000 0.462 127 I N 2.713 123.221 120.570 -0.103 0.000 2.433 127 I HA 0.506 4.771 4.170 0.158 0.000 0.292 127 I C -1.004 175.031 176.117 -0.136 0.000 1.001 127 I CA -0.729 60.488 61.300 -0.139 0.000 1.119 127 I CB 2.313 40.231 38.000 -0.138 0.000 1.289 127 I HN 0.524 nan 8.210 nan 0.000 0.438 128 L N 6.325 127.432 121.223 -0.194 0.000 2.319 128 L HA 0.556 4.991 4.340 0.158 0.000 0.281 128 L C -1.418 175.300 176.870 -0.253 0.000 1.005 128 L CA -0.166 54.561 54.840 -0.188 0.000 0.828 128 L CB 1.143 43.110 42.059 -0.153 0.000 1.227 128 L HN 0.513 nan 8.230 nan 0.000 0.415 129 D N 2.729 123.027 120.400 -0.170 0.000 2.547 129 D HA 0.476 5.211 4.640 0.158 0.000 0.231 129 D C -1.801 174.429 176.300 -0.117 0.000 1.099 129 D CA -0.083 53.815 54.000 -0.170 0.000 0.901 129 D CB 2.414 43.126 40.800 -0.146 0.000 1.478 129 D HN 0.571 nan 8.370 nan 0.000 0.471 130 D N 0.508 120.834 120.400 -0.124 0.000 2.964 130 D HA 0.480 5.215 4.640 0.158 0.000 0.234 130 D C 0.790 176.938 176.300 -0.253 0.000 1.223 130 D CA -0.369 53.546 54.000 -0.140 0.000 0.889 130 D CB 1.303 42.068 40.800 -0.058 0.000 1.609 130 D HN 0.601 nan 8.370 nan 0.000 0.523 131 G N 1.304 109.840 108.800 -0.439 0.000 2.308 131 G HA2 0.014 4.069 3.960 0.158 0.000 0.221 131 G HA3 0.014 4.069 3.960 0.158 0.000 0.221 131 G C 1.038 175.816 174.900 -0.205 0.000 1.032 131 G CA 0.639 45.269 45.100 -0.784 0.000 0.623 131 G HN 1.842 nan 8.290 nan 0.000 0.506 132 G N -0.283 108.468 108.800 -0.082 0.000 2.148 132 G HA2 -0.159 3.895 3.960 0.158 0.000 0.203 132 G HA3 -0.159 3.895 3.960 0.158 0.000 0.203 132 G C 0.569 175.503 174.900 0.057 0.000 0.993 132 G CA 1.006 46.100 45.100 -0.009 0.000 0.661 132 G HN 0.646 nan 8.290 nan 0.000 0.518 133 D N -0.104 120.361 120.400 0.108 0.000 2.117 133 D HA -0.006 4.728 4.640 0.158 0.000 0.198 133 D C 2.486 178.795 176.300 0.016 0.000 0.982 133 D CA 1.245 55.323 54.000 0.130 0.000 0.828 133 D CB -0.076 40.878 40.800 0.256 0.000 0.967 133 D HN 0.456 nan 8.370 nan 0.000 0.464 134 L N 0.629 121.817 121.223 -0.058 0.000 2.093 134 L HA -0.089 4.346 4.340 0.158 0.000 0.208 134 L C 2.052 178.864 176.870 -0.096 0.000 1.085 134 L CA 1.675 56.442 54.840 -0.122 0.000 0.755 134 L CB -0.902 41.039 42.059 -0.196 0.000 0.904 134 L HN -0.078 nan 8.230 nan 0.000 0.435 135 T N 0.300 114.808 114.554 -0.077 0.000 2.684 135 T HA -0.143 4.301 4.350 0.158 0.000 0.267 135 T C 1.706 176.387 174.700 -0.032 0.000 1.036 135 T CA 1.720 63.782 62.100 -0.064 0.000 1.148 135 T CB -0.345 68.485 68.868 -0.064 0.000 0.863 135 T HN 0.379 nan 8.240 nan 0.000 0.436 136 N N 1.026 119.722 118.700 -0.007 0.000 2.188 136 N HA 0.016 4.850 4.740 0.158 0.000 0.184 136 N C 1.723 177.246 175.510 0.022 0.000 1.018 136 N CA 0.507 53.564 53.050 0.012 0.000 0.858 136 N CB -0.596 37.910 38.487 0.031 0.000 0.989 136 N HN 0.211 nan 8.380 nan 0.000 0.426 137 L N 0.721 121.958 121.223 0.023 0.000 2.017 137 L HA -0.068 4.367 4.340 0.158 0.000 0.208 137 L C 2.000 178.947 176.870 0.129 0.000 1.073 137 L CA 1.222 56.099 54.840 0.063 0.000 0.745 137 L CB -0.461 41.615 42.059 0.029 0.000 0.894 137 L HN -0.106 nan 8.230 nan 0.000 0.432 138 V N -0.317 119.624 119.914 0.045 0.000 2.307 138 V HA -0.289 3.925 4.120 0.158 0.000 0.245 138 V C 2.422 178.562 176.094 0.076 0.000 1.045 138 V CA 2.185 64.517 62.300 0.055 0.000 1.024 138 V CB -0.387 31.392 31.823 -0.075 0.000 0.651 138 V HN 0.405 nan 8.190 nan 0.000 0.449 139 I N 0.082 120.667 120.570 0.025 0.000 2.252 139 I HA -0.183 4.082 4.170 0.158 0.000 0.245 139 I C 2.059 178.185 176.117 0.016 0.000 1.102 139 I CA 1.523 62.829 61.300 0.011 0.000 1.385 139 I CB -0.353 37.642 38.000 -0.008 0.000 1.064 139 I HN 0.330 nan 8.210 nan 0.000 0.414 140 D N 0.137 120.550 120.400 0.021 0.000 2.271 140 D HA -0.002 4.733 4.640 0.158 0.000 0.206 140 D C 1.976 178.267 176.300 -0.014 0.000 0.967 140 D CA 0.739 54.741 54.000 0.004 0.000 0.867 140 D CB 0.097 40.899 40.800 0.002 0.000 0.960 140 D HN 0.220 nan 8.370 nan 0.000 0.509 141 R N -0.580 119.923 120.500 0.006 0.000 2.487 141 R HA 0.135 4.570 4.340 0.158 0.000 0.272 141 R C -0.083 176.017 176.300 -0.332 0.000 0.928 141 R CA -0.071 55.949 56.100 -0.134 0.000 1.077 141 R CB 0.558 30.775 30.300 -0.137 0.000 1.265 141 R HN 0.216 nan 8.270 nan 0.000 0.537 142 Y N 0.248 120.516 120.300 -0.053 0.000 2.473 142 Y HA 0.303 4.949 4.550 0.159 0.000 0.345 142 Y C -1.774 174.093 175.900 -0.055 0.000 0.932 142 Y CA -1.924 56.143 58.100 -0.056 0.000 1.124 142 Y CB 1.430 39.849 38.460 -0.067 0.000 1.162 142 Y HN -0.067 nan 8.280 nan 0.000 0.629 143 P HA -0.206 nan 4.420 nan 0.000 0.220 143 P C 1.544 178.848 177.300 0.008 0.000 1.148 143 P CA 1.461 64.567 63.100 0.010 0.000 0.803 143 P CB 0.357 32.048 31.700 -0.015 0.000 0.782 144 E N 0.418 120.626 120.200 0.013 0.000 2.265 144 E HA -0.161 4.284 4.350 0.158 0.000 0.196 144 E C 1.840 178.443 176.600 0.005 0.000 0.996 144 E CA 1.070 57.474 56.400 0.007 0.000 0.832 144 E CB -1.319 28.387 29.700 0.009 0.000 0.756 144 E HN 0.300 nan 8.360 nan 0.000 0.491 145 L N 0.612 121.852 121.223 0.028 0.000 2.179 145 L HA -0.074 4.361 4.340 0.158 0.000 0.208 145 L C 2.630 179.459 176.870 -0.069 0.000 1.096 145 L CA 0.396 55.223 54.840 -0.021 0.000 0.779 145 L CB -0.153 41.898 42.059 -0.014 0.000 0.922 145 L HN -0.006 nan 8.230 nan 0.000 0.443 146 V N 0.925 120.812 119.914 -0.044 0.000 2.278 146 V HA -0.228 3.987 4.120 0.158 0.000 0.251 146 V C -0.284 175.754 176.094 -0.093 0.000 1.062 146 V CA 2.175 64.438 62.300 -0.062 0.000 1.038 146 V CB -1.567 30.236 31.823 -0.034 0.000 0.646 146 V HN 0.372 nan 8.190 nan 0.000 0.447 147 P HA -0.091 nan 4.420 nan 0.000 0.225 147 P C 1.284 178.471 177.300 -0.189 0.000 1.148 147 P CA 1.016 64.059 63.100 -0.095 0.000 0.779 147 P CB -0.055 31.611 31.700 -0.057 0.000 0.780 148 K N -0.912 119.349 120.400 -0.233 0.000 2.400 148 K HA 0.141 4.556 4.320 0.158 0.000 0.194 148 K C 0.742 176.947 176.600 -0.658 0.000 1.033 148 K CA 0.236 56.300 56.287 -0.372 0.000 1.021 148 K CB 0.073 32.432 32.500 -0.236 0.000 0.808 148 K HN 0.294 nan 8.250 nan 0.000 0.505 149 I N 1.341 121.615 120.570 -0.494 0.000 2.312 149 I HA 0.119 4.384 4.170 0.158 0.000 0.290 149 I C 0.385 176.302 176.117 -0.332 0.000 1.008 149 I CA -0.553 60.492 61.300 -0.425 0.000 1.226 149 I CB 0.756 38.625 38.000 -0.219 0.000 1.371 149 I HN -0.160 nan 8.210 nan 0.000 0.468 150 F N 4.020 123.988 119.950 0.029 0.000 2.710 150 F HA 0.329 4.949 4.527 0.156 0.000 0.298 150 F C 1.396 177.207 175.800 0.017 0.000 1.137 150 F CA -0.237 57.780 58.000 0.027 0.000 1.444 150 F CB -0.152 38.875 39.000 0.045 0.000 1.111 150 F HN 0.484 nan 8.300 nan 0.000 0.580 151 G N -0.302 108.572 108.800 0.124 0.000 2.411 151 G HA2 0.524 4.578 3.960 0.158 0.000 0.295 151 G HA3 0.524 4.578 3.960 0.158 0.000 0.295 151 G C -1.819 173.067 174.900 -0.024 0.000 1.542 151 G CA -0.834 44.287 45.100 0.034 0.000 0.814 151 G HN -0.066 nan 8.290 nan 0.000 0.557 152 I N 1.413 121.949 120.570 -0.058 0.000 2.465 152 I HA 0.497 4.761 4.170 0.158 0.000 0.291 152 I C 0.300 176.362 176.117 -0.092 0.000 1.014 152 I CA -0.849 60.403 61.300 -0.080 0.000 1.093 152 I CB 2.346 40.294 38.000 -0.087 0.000 1.267 152 I HN 0.563 nan 8.210 nan 0.000 0.431 153 S N 3.792 119.442 115.700 -0.085 0.000 2.454 153 S HA 0.674 5.239 4.470 0.158 0.000 0.306 153 S C -0.727 173.831 174.600 -0.069 0.000 1.100 153 S CA -0.697 57.459 58.200 -0.074 0.000 1.087 153 S CB 1.969 65.140 63.200 -0.048 0.000 1.019 153 S HN 0.571 nan 8.310 nan 0.000 0.480 154 E N 1.156 121.316 120.200 -0.067 0.000 2.199 154 E HA 0.361 4.806 4.350 0.158 0.000 0.265 154 E C 0.398 176.981 176.600 -0.029 0.000 0.882 154 E CA -0.611 55.749 56.400 -0.067 0.000 0.759 154 E CB 1.794 31.436 29.700 -0.098 0.000 1.148 154 E HN 0.725 nan 8.360 nan 0.000 0.412 155 E N 2.640 122.835 120.200 -0.008 0.000 2.112 155 E HA 0.028 4.473 4.350 0.158 0.000 0.190 155 E C -0.023 176.595 176.600 0.030 0.000 0.979 155 E CA 0.915 57.346 56.400 0.052 0.000 0.814 155 E CB 0.299 30.063 29.700 0.107 0.000 0.762 155 E HN 0.388 nan 8.360 nan 0.000 0.460 156 T N -1.577 112.961 114.554 -0.026 0.000 2.906 156 T HA 0.254 4.698 4.350 0.158 0.000 0.295 156 T C 0.659 175.329 174.700 -0.050 0.000 1.061 156 T CA -0.103 61.976 62.100 -0.035 0.000 1.000 156 T CB 1.508 70.328 68.868 -0.080 0.000 1.103 156 T HN 0.045 nan 8.240 nan 0.000 0.486 157 T N 2.375 116.921 114.554 -0.013 0.000 2.624 157 T HA -0.164 4.281 4.350 0.158 0.000 0.268 157 T C 1.984 176.679 174.700 -0.008 0.000 1.041 157 T CA 2.517 64.623 62.100 0.009 0.000 1.159 157 T CB -0.660 68.225 68.868 0.030 0.000 0.863 157 T HN 0.759 nan 8.240 nan 0.000 0.434 158 T N 1.055 115.578 114.554 -0.052 0.000 2.699 158 T HA -0.086 4.359 4.350 0.158 0.000 0.268 158 T C 2.220 176.880 174.700 -0.066 0.000 1.036 158 T CA 1.431 63.501 62.100 -0.050 0.000 1.147 158 T CB -0.973 67.825 68.868 -0.117 0.000 0.862 158 T HN 0.562 nan 8.240 nan 0.000 0.446 159 G N 0.937 109.637 108.800 -0.167 0.000 2.446 159 G HA2 -0.184 3.871 3.960 0.158 0.000 0.217 159 G HA3 -0.184 3.871 3.960 0.158 0.000 0.217 159 G C 1.719 176.581 174.900 -0.063 0.000 1.168 159 G CA 0.918 45.942 45.100 -0.127 0.000 0.771 159 G HN 0.440 nan 8.290 nan 0.000 0.551 160 V N 0.875 120.766 119.914 -0.038 0.000 2.332 160 V HA -0.200 4.014 4.120 0.158 0.000 0.248 160 V C 2.818 178.974 176.094 0.103 0.000 1.055 160 V CA 2.277 64.579 62.300 0.004 0.000 1.038 160 V CB -0.412 31.442 31.823 0.051 0.000 0.651 160 V HN 0.384 nan 8.190 nan 0.000 0.450 161 K N 0.203 120.668 120.400 0.109 0.000 2.057 161 K HA -0.228 4.186 4.320 0.158 0.000 0.207 161 K C 2.033 178.698 176.600 0.108 0.000 1.049 161 K CA 1.810 58.180 56.287 0.139 0.000 0.931 161 K CB -0.398 32.160 32.500 0.098 0.000 0.714 161 K HN 0.512 nan 8.250 nan 0.000 0.440 162 N N 1.177 119.915 118.700 0.062 0.000 2.149 162 N HA -0.150 4.685 4.740 0.158 0.000 0.188 162 N C 1.658 177.167 175.510 -0.002 0.000 1.019 162 N CA 0.852 53.926 53.050 0.041 0.000 0.857 162 N CB -0.024 38.489 38.487 0.044 0.000 0.997 162 N HN 0.078 nan 8.380 nan 0.000 0.426 163 L N -1.013 120.175 121.223 -0.059 0.000 2.027 163 L HA -0.145 4.289 4.340 0.158 0.000 0.206 163 L C 1.756 178.511 176.870 -0.192 0.000 1.074 163 L CA 1.033 55.770 54.840 -0.171 0.000 0.745 163 L CB -0.637 41.238 42.059 -0.306 0.000 0.898 163 L HN 0.249 nan 8.230 nan 0.000 0.433 164 Y N -0.113 120.160 120.300 -0.045 0.000 2.224 164 Y HA -0.220 4.422 4.550 0.154 0.000 0.289 164 Y C 2.669 178.555 175.900 -0.023 0.000 1.146 164 Y CA 1.056 59.132 58.100 -0.040 0.000 1.182 164 Y CB -0.337 38.102 38.460 -0.035 0.000 0.983 164 Y HN 0.022 nan 8.280 nan 0.000 0.524 165 K N 0.970 121.446 120.400 0.127 0.000 1.991 165 K HA -0.207 4.208 4.320 0.158 0.000 0.212 165 K C 2.105 178.729 176.600 0.040 0.000 1.049 165 K CA 1.622 57.952 56.287 0.073 0.000 0.932 165 K CB -0.316 32.219 32.500 0.058 0.000 0.717 165 K HN 0.303 nan 8.250 nan 0.000 0.441 166 R N 0.368 120.877 120.500 0.015 0.000 2.083 166 R HA -0.181 4.254 4.340 0.158 0.000 0.237 166 R C 2.453 178.750 176.300 -0.006 0.000 1.137 166 R CA 1.504 57.602 56.100 -0.004 0.000 0.951 166 R CB -0.600 29.685 30.300 -0.024 0.000 0.851 166 R HN 0.158 nan 8.270 nan 0.000 0.434 167 L N 1.318 122.531 121.223 -0.017 0.000 1.970 167 L HA -0.239 4.196 4.340 0.158 0.000 0.212 167 L C 2.422 179.303 176.870 0.018 0.000 1.071 167 L CA 2.470 57.300 54.840 -0.016 0.000 0.751 167 L CB -0.860 41.171 42.059 -0.047 0.000 0.889 167 L HN 0.252 nan 8.230 nan 0.000 0.432 168 S N 0.230 115.959 115.700 0.047 0.000 2.400 168 S HA -0.312 4.252 4.470 0.158 0.000 0.234 168 S C 1.533 176.148 174.600 0.024 0.000 1.049 168 S CA 1.812 60.038 58.200 0.043 0.000 1.039 168 S CB -0.934 62.296 63.200 0.050 0.000 0.856 168 S HN 0.766 nan 8.310 nan 0.000 0.465 169 K N 0.233 120.644 120.400 0.018 0.000 2.699 169 K HA 0.572 4.987 4.320 0.158 0.000 0.210 169 K C 0.859 177.463 176.600 0.006 0.000 1.076 169 K CA -0.004 56.290 56.287 0.011 0.000 1.109 169 K CB -0.136 32.370 32.500 0.010 0.000 0.862 169 K HN 0.411 nan 8.250 nan 0.000 0.470 170 G N 1.804 110.606 108.800 0.005 0.000 2.249 170 G HA2 -0.268 3.787 3.960 0.158 0.000 0.273 170 G HA3 -0.268 3.787 3.960 0.158 0.000 0.273 170 G C -0.189 174.710 174.900 -0.003 0.000 1.036 170 G CA 0.223 45.324 45.100 0.001 0.000 0.824 170 G HN 0.609 nan 8.290 nan 0.000 0.504 171 N N -0.773 117.923 118.700 -0.006 0.000 2.234 171 N HA 0.183 5.018 4.740 0.158 0.000 0.227 171 N C -0.088 175.412 175.510 -0.017 0.000 1.151 171 N CA -0.167 52.878 53.050 -0.009 0.000 0.865 171 N CB 0.904 39.387 38.487 -0.007 0.000 1.066 171 N HN 0.394 nan 8.380 nan 0.000 0.515 172 L N 2.666 123.876 121.223 -0.021 0.000 2.301 172 L HA 0.418 4.853 4.340 0.158 0.000 0.278 172 L C -2.079 174.781 176.870 -0.018 0.000 1.022 172 L CA -1.543 53.278 54.840 -0.031 0.000 0.854 172 L CB 1.469 43.494 42.059 -0.057 0.000 1.226 172 L HN -0.158 nan 8.230 nan 0.000 0.429 173 P HA 0.223 nan 4.420 nan 0.000 0.261 173 P C -0.318 176.984 177.300 0.002 0.000 1.268 173 P CA 0.411 63.508 63.100 -0.004 0.000 0.833 173 P CB 0.297 31.991 31.700 -0.010 0.000 1.231 174 I N -0.858 119.711 120.570 -0.003 0.000 2.533 174 I HA 0.241 4.505 4.170 0.158 0.000 0.290 174 I C 0.201 176.334 176.117 0.027 0.000 1.056 174 I CA -0.801 60.504 61.300 0.008 0.000 1.057 174 I CB 2.235 40.221 38.000 -0.024 0.000 1.240 174 I HN -0.333 nan 8.210 nan 0.000 0.423 175 S N 3.403 119.156 115.700 0.089 0.000 2.585 175 S HA 0.663 5.228 4.470 0.158 0.000 0.273 175 S C 0.013 174.653 174.600 0.068 0.000 1.339 175 S CA -0.459 57.837 58.200 0.159 0.000 1.028 175 S CB 1.130 64.542 63.200 0.354 0.000 0.906 175 S HN 0.703 nan 8.310 nan 0.000 0.528 176 A N 2.318 125.172 122.820 0.056 0.000 2.413 176 A HA 0.773 5.188 4.320 0.158 0.000 0.307 176 A C -0.843 176.716 177.584 -0.042 0.000 1.087 176 A CA -0.705 51.301 52.037 -0.052 0.000 0.750 176 A CB 0.799 19.720 19.000 -0.132 0.000 1.296 176 A HN 0.757 nan 8.150 nan 0.000 0.423 177 I N 2.146 122.647 120.570 -0.115 0.000 2.330 177 I HA 0.169 4.434 4.170 0.158 0.000 0.289 177 I C -0.153 175.883 176.117 -0.135 0.000 1.001 177 I CA -0.722 60.510 61.300 -0.113 0.000 1.193 177 I CB 1.468 39.390 38.000 -0.130 0.000 1.345 177 I HN 0.661 nan 8.210 nan 0.000 0.461 178 N N 6.221 124.787 118.700 -0.224 0.000 2.406 178 N HA 0.030 4.864 4.740 0.158 0.000 0.274 178 N C 0.431 175.891 175.510 -0.084 0.000 1.249 178 N CA 0.312 53.225 53.050 -0.228 0.000 0.951 178 N CB 1.107 39.300 38.487 -0.489 0.000 1.241 178 N HN 0.417 nan 8.380 nan 0.000 0.485 179 V N 3.704 123.607 119.914 -0.018 0.000 2.992 179 V HA -0.068 4.147 4.120 0.158 0.000 0.250 179 V C 2.043 178.177 176.094 0.067 0.000 1.090 179 V CA 0.683 63.011 62.300 0.047 0.000 1.101 179 V CB -0.605 31.252 31.823 0.056 0.000 0.743 179 V HN 0.677 nan 8.190 nan 0.000 0.468 180 N N 0.451 119.180 118.700 0.049 0.000 2.091 180 N HA -0.144 4.691 4.740 0.158 0.000 0.193 180 N C 0.583 176.142 175.510 0.082 0.000 1.021 180 N CA 1.597 54.682 53.050 0.058 0.000 0.862 180 N CB 0.025 38.538 38.487 0.042 0.000 1.018 180 N HN 0.503 nan 8.380 nan 0.000 0.429 189 D N 0.703 121.109 120.400 0.010 0.000 2.133 189 D HA -0.177 4.557 4.640 0.158 0.000 0.195 189 D C 1.463 177.726 176.300 -0.062 0.000 0.997 189 D CA 1.785 55.796 54.000 0.019 0.000 0.840 189 D CB -0.072 40.722 40.800 -0.010 0.000 0.947 189 D HN 0.482 nan 8.370 nan 0.000 0.452 190 N N -0.108 118.571 118.700 -0.035 0.000 2.396 190 N HA 0.002 4.837 4.740 0.158 0.000 0.180 190 N C 1.819 177.268 175.510 -0.103 0.000 1.028 190 N CA -0.053 52.991 53.050 -0.010 0.000 0.893 190 N CB 0.173 38.708 38.487 0.079 0.000 0.967 190 N HN 0.107 nan 8.380 nan 0.000 0.440 191 L N -0.238 120.872 121.223 -0.187 0.000 2.005 191 L HA -0.163 4.271 4.340 0.158 0.000 0.207 191 L C 1.455 178.175 176.870 -0.251 0.000 1.072 191 L CA 1.375 56.040 54.840 -0.291 0.000 0.744 191 L CB -0.198 41.573 42.059 -0.479 0.000 0.895 191 L HN 0.141 nan 8.230 nan 0.000 0.433 192 Y N 0.057 120.305 120.300 -0.086 0.000 2.242 192 Y HA -0.057 4.586 4.550 0.156 0.000 0.291 192 Y C 2.494 178.277 175.900 -0.195 0.000 1.137 192 Y CA 0.789 58.829 58.100 -0.100 0.000 1.181 192 Y CB -1.478 36.956 38.460 -0.044 0.000 0.989 192 Y HN 0.209 nan 8.280 nan 0.000 0.527 193 G N -0.827 107.817 108.800 -0.259 0.000 2.453 193 G HA2 -0.245 3.809 3.960 0.158 0.000 0.215 193 G HA3 -0.245 3.809 3.960 0.158 0.000 0.215 193 G C 1.724 176.341 174.900 -0.471 0.000 1.201 193 G CA 1.337 45.968 45.100 -0.781 0.000 0.784 193 G HN 0.471 nan 8.290 nan 0.000 0.545 194 C N -0.028 119.131 119.300 -0.235 0.000 2.419 194 C HA 0.085 4.639 4.460 0.158 0.000 0.281 194 C C 2.774 177.755 174.990 -0.016 0.000 1.336 194 C CA 0.623 59.655 59.018 0.023 0.000 1.770 194 C CB -0.939 26.832 27.740 0.053 0.000 1.929 194 C HN 0.546 nan 8.230 nan 0.000 0.509 195 R N 1.004 121.474 120.500 -0.049 0.000 2.159 195 R HA -0.143 4.292 4.340 0.158 0.000 0.237 195 R C 1.747 178.020 176.300 -0.045 0.000 1.131 195 R CA 1.505 57.582 56.100 -0.040 0.000 0.982 195 R CB -0.060 30.238 30.300 -0.004 0.000 0.868 195 R HN 0.640 nan 8.270 nan 0.000 0.453 196 E N -1.509 118.679 120.200 -0.020 0.000 2.413 196 E HA -0.002 4.442 4.350 0.158 0.000 0.203 196 E C 1.451 178.076 176.600 0.042 0.000 0.957 196 E CA 0.663 57.064 56.400 0.002 0.000 0.950 196 E CB 0.824 30.534 29.700 0.017 0.000 0.957 196 E HN 0.340 nan 8.360 nan 0.000 0.497 197 S N 0.419 116.160 115.700 0.069 0.000 2.503 197 S HA 0.015 4.580 4.470 0.158 0.000 0.215 197 S C 1.931 176.585 174.600 0.090 0.000 1.003 197 S CA -0.196 58.070 58.200 0.109 0.000 0.910 197 S CB 0.096 63.418 63.200 0.203 0.000 0.790 197 S HN 0.124 nan 8.310 nan 0.000 0.514 198 L N 2.208 123.474 121.223 0.072 0.000 1.994 198 L HA 0.083 4.518 4.340 0.158 0.000 0.208 198 L C 2.339 179.249 176.870 0.067 0.000 1.071 198 L CA 1.736 56.613 54.840 0.062 0.000 0.745 198 L CB -0.716 41.370 42.059 0.045 0.000 0.892 198 L HN 0.205 nan 8.230 nan 0.000 0.431 199 V N -0.071 119.881 119.914 0.064 0.000 2.453 199 V HA -0.230 3.985 4.120 0.158 0.000 0.247 199 V C 2.351 178.518 176.094 0.122 0.000 1.048 199 V CA 1.658 64.021 62.300 0.105 0.000 1.049 199 V CB -0.798 31.101 31.823 0.127 0.000 0.672 199 V HN 0.542 nan 8.190 nan 0.000 0.457 200 D N 0.956 121.420 120.400 0.107 0.000 2.133 200 D HA -0.174 4.561 4.640 0.158 0.000 0.192 200 D C 2.207 178.556 176.300 0.082 0.000 1.001 200 D CA 1.891 55.951 54.000 0.099 0.000 0.844 200 D CB -0.535 40.319 40.800 0.090 0.000 0.944 200 D HN 0.380 nan 8.370 nan 0.000 0.447 201 G N 0.525 109.369 108.800 0.073 0.000 2.459 201 G HA2 -0.231 3.824 3.960 0.158 0.000 0.217 201 G HA3 -0.231 3.824 3.960 0.158 0.000 0.217 201 G C 2.008 176.946 174.900 0.062 0.000 1.183 201 G CA 0.941 46.077 45.100 0.061 0.000 0.776 201 G HN 0.393 nan 8.290 nan 0.000 0.552 202 I N 0.256 120.870 120.570 0.073 0.000 2.179 202 I HA -0.140 4.125 4.170 0.158 0.000 0.242 202 I C 2.830 178.988 176.117 0.069 0.000 1.088 202 I CA 1.246 62.591 61.300 0.076 0.000 1.357 202 I CB -0.175 37.878 38.000 0.088 0.000 1.051 202 I HN 0.121 nan 8.210 nan 0.000 0.409 203 K N 0.431 120.877 120.400 0.077 0.000 2.097 203 K HA -0.101 4.314 4.320 0.158 0.000 0.205 203 K C 2.270 178.899 176.600 0.049 0.000 1.050 203 K CA 1.033 57.358 56.287 0.063 0.000 0.938 203 K CB -0.097 32.448 32.500 0.076 0.000 0.718 203 K HN 0.273 nan 8.250 nan 0.000 0.442 204 R N 0.253 120.784 120.500 0.053 0.000 2.092 204 R HA -0.051 4.384 4.340 0.158 0.000 0.231 204 R C 2.318 178.638 176.300 0.034 0.000 1.119 204 R CA 1.118 57.245 56.100 0.045 0.000 0.970 204 R CB -0.205 30.126 30.300 0.051 0.000 0.864 204 R HN 0.160 nan 8.270 nan 0.000 0.440 205 A N 0.418 123.259 122.820 0.034 0.000 1.872 205 A HA -0.124 4.291 4.320 0.158 0.000 0.214 205 A C 2.062 179.659 177.584 0.023 0.000 1.187 205 A CA 1.954 54.006 52.037 0.025 0.000 0.614 205 A CB -0.276 18.742 19.000 0.029 0.000 0.826 205 A HN 0.460 nan 8.150 nan 0.000 0.442 206 T N -6.022 108.550 114.554 0.030 0.000 2.975 206 T HA 0.177 4.621 4.350 0.158 0.000 0.261 206 T C 0.302 175.013 174.700 0.018 0.000 0.984 206 T CA 0.769 62.885 62.100 0.026 0.000 0.911 206 T CB 0.152 69.044 68.868 0.040 0.000 1.127 206 T HN 0.401 nan 8.240 nan 0.000 0.514 207 D N 0.435 120.847 120.400 0.020 0.000 3.067 207 D HA -0.148 4.587 4.640 0.158 0.000 0.216 207 D C 0.348 176.649 176.300 0.002 0.000 1.162 207 D CA 0.578 54.583 54.000 0.009 0.000 0.960 207 D CB -1.751 39.049 40.800 0.000 0.000 1.129 207 D HN 0.495 nan 8.370 nan 0.000 0.408 208 V N 0.789 120.711 119.914 0.013 0.000 2.872 208 V HA 0.041 4.256 4.120 0.158 0.000 0.307 208 V C 0.855 176.944 176.094 -0.008 0.000 1.072 208 V CA 0.030 62.335 62.300 0.007 0.000 1.148 208 V CB 1.213 33.053 31.823 0.028 0.000 0.954 208 V HN 0.196 nan 8.190 nan 0.000 0.490 209 M N 6.462 126.043 119.600 -0.031 0.000 2.219 209 M HA 0.220 4.795 4.480 0.158 0.000 0.353 209 M C 0.507 176.785 176.300 -0.036 0.000 1.304 209 M CA 0.044 55.312 55.300 -0.054 0.000 1.115 209 M CB 0.613 33.172 32.600 -0.069 0.000 1.664 209 M HN 0.589 nan 8.290 nan 0.000 0.459 210 I N 3.279 123.844 120.570 -0.009 0.000 2.400 210 I HA 0.092 4.357 4.170 0.158 0.000 0.248 210 I C 1.234 177.369 176.117 0.031 0.000 1.109 210 I CA 0.489 61.824 61.300 0.059 0.000 1.425 210 I CB -1.760 36.378 38.000 0.230 0.000 1.094 210 I HN 0.790 nan 8.210 nan 0.000 0.425 211 A N 0.827 123.652 122.820 0.008 0.000 2.567 211 A HA 0.349 4.763 4.320 0.158 0.000 0.240 211 A C 1.550 179.109 177.584 -0.042 0.000 1.053 211 A CA 0.959 52.996 52.037 0.000 0.000 0.755 211 A CB -0.478 18.509 19.000 -0.023 0.000 0.978 211 A HN 0.814 nan 8.150 nan 0.000 0.507 212 G N 1.562 110.343 108.800 -0.031 0.000 2.225 212 G HA2 -0.219 3.835 3.960 0.158 0.000 0.254 212 G HA3 -0.219 3.835 3.960 0.158 0.000 0.254 212 G C 0.364 175.194 174.900 -0.117 0.000 0.988 212 G CA 0.591 45.656 45.100 -0.059 0.000 0.625 212 G HN 0.775 nan 8.290 nan 0.000 0.527 213 K N 1.346 121.653 120.400 -0.154 0.000 2.185 213 K HA 0.535 4.950 4.320 0.158 0.000 0.271 213 K C 0.178 176.808 176.600 0.049 0.000 1.013 213 K CA -0.040 56.106 56.287 -0.235 0.000 0.943 213 K CB 0.901 33.285 32.500 -0.193 0.000 0.998 213 K HN 0.156 nan 8.250 nan 0.000 0.468 214 T N 1.752 116.487 114.554 0.302 0.000 2.806 214 T HA 0.316 4.760 4.350 0.158 0.000 0.290 214 T C -0.172 174.547 174.700 0.031 0.000 0.966 214 T CA -0.392 61.788 62.100 0.133 0.000 1.060 214 T CB 0.266 69.186 68.868 0.086 0.000 0.927 214 T HN 0.484 nan 8.240 nan 0.000 0.485 215 C N 2.204 121.481 119.300 -0.039 0.000 2.634 215 C HA 0.673 5.228 4.460 0.158 0.000 0.313 215 C C 0.358 175.252 174.990 -0.161 0.000 1.198 215 C CA -1.165 57.785 59.018 -0.113 0.000 1.605 215 C CB 0.840 28.554 27.740 -0.043 0.000 2.196 215 C HN 1.011 nan 8.230 nan 0.000 0.486 216 C N 3.568 122.721 119.300 -0.246 0.000 2.271 216 C HA 0.734 5.289 4.460 0.158 0.000 0.323 216 C C -0.390 174.560 174.990 -0.067 0.000 1.245 216 C CA -0.085 58.827 59.018 -0.177 0.000 1.548 216 C CB -1.077 26.511 27.740 -0.253 0.000 2.214 216 C HN 0.748 nan 8.230 nan 0.000 0.477 217 V N 6.576 126.452 119.914 -0.063 0.000 2.370 217 V HA 0.321 4.536 4.120 0.158 0.000 0.279 217 V C 0.181 176.270 176.094 -0.009 0.000 1.029 217 V CA -0.353 61.931 62.300 -0.027 0.000 0.870 217 V CB 0.941 32.729 31.823 -0.058 0.000 0.984 217 V HN 0.986 nan 8.190 nan 0.000 0.451 218 C N 4.704 124.019 119.300 0.027 0.000 2.265 218 C HA 0.849 5.403 4.460 0.158 0.000 0.332 218 C C 0.881 175.896 174.990 0.042 0.000 1.248 218 C CA -0.222 58.813 59.018 0.028 0.000 1.727 218 C CB -0.609 27.151 27.740 0.034 0.000 2.348 218 C HN 1.350 nan 8.230 nan 0.000 0.519 219 G N 2.183 111.014 108.800 0.051 0.000 2.712 219 G HA2 -0.088 3.967 3.960 0.158 0.000 0.686 219 G HA3 -0.088 3.967 3.960 0.158 0.000 0.686 219 G C -1.134 173.850 174.900 0.139 0.000 1.181 219 G CA -0.605 44.540 45.100 0.075 0.000 0.762 219 G HN 0.877 nan 8.290 nan 0.000 0.641 220 Y N 1.641 121.918 120.300 -0.039 0.000 2.810 220 Y HA 0.488 5.136 4.550 0.164 0.000 0.255 220 Y C 1.261 177.139 175.900 -0.036 0.000 0.979 220 Y CA 0.245 58.311 58.100 -0.057 0.000 1.106 220 Y CB -0.005 38.415 38.460 -0.066 0.000 1.209 220 Y HN 1.073 nan 8.280 nan 0.000 0.646 221 G N 0.116 108.863 108.800 -0.088 0.000 2.489 221 G HA2 -0.021 4.033 3.960 0.158 0.000 0.271 221 G HA3 -0.021 4.033 3.960 0.158 0.000 0.271 221 G C 0.412 175.179 174.900 -0.222 0.000 1.427 221 G CA 0.120 45.153 45.100 -0.112 0.000 1.057 221 G HN 0.300 nan 8.290 nan 0.000 0.532 222 D N -1.272 119.047 120.400 -0.135 0.000 2.182 222 D HA -0.121 4.614 4.640 0.158 0.000 0.201 222 D C 2.624 178.823 176.300 -0.169 0.000 0.986 222 D CA 0.702 54.606 54.000 -0.160 0.000 0.847 222 D CB -0.153 40.630 40.800 -0.028 0.000 0.942 222 D HN 0.059 nan 8.370 nan 0.000 0.467 223 V N 0.417 120.273 119.914 -0.098 0.000 2.323 223 V HA -0.080 4.135 4.120 0.158 0.000 0.244 223 V C 2.542 178.585 176.094 -0.085 0.000 1.041 223 V CA 1.881 64.148 62.300 -0.056 0.000 1.025 223 V CB -0.962 30.864 31.823 0.006 0.000 0.656 223 V HN 0.238 nan 8.190 nan 0.000 0.451 224 G N -0.134 108.605 108.800 -0.101 0.000 2.476 224 G HA2 -0.294 3.761 3.960 0.158 0.000 0.218 224 G HA3 -0.294 3.761 3.960 0.158 0.000 0.218 224 G C 1.655 176.441 174.900 -0.191 0.000 1.164 224 G CA 1.120 46.170 45.100 -0.084 0.000 0.768 224 G HN 0.456 nan 8.290 nan 0.000 0.560 225 K N 0.022 120.121 120.400 -0.502 0.000 2.044 225 K HA -0.093 4.322 4.320 0.158 0.000 0.210 225 K C 2.763 179.229 176.600 -0.223 0.000 1.049 225 K CA 1.197 57.133 56.287 -0.584 0.000 0.927 225 K CB -0.477 31.599 32.500 -0.707 0.000 0.713 225 K HN 0.297 nan 8.250 nan 0.000 0.443 226 G N 0.687 109.369 108.800 -0.196 0.000 2.402 226 G HA2 -0.238 3.817 3.960 0.158 0.000 0.216 226 G HA3 -0.238 3.817 3.960 0.158 0.000 0.216 226 G C 1.648 176.508 174.900 -0.066 0.000 1.162 226 G CA 0.904 45.932 45.100 -0.120 0.000 0.777 226 G HN 0.323 nan 8.290 nan 0.000 0.539 227 C N 1.003 120.269 119.300 -0.056 0.000 2.413 227 C HA 0.131 4.686 4.460 0.158 0.000 0.276 227 C C 3.547 178.517 174.990 -0.032 0.000 1.248 227 C CA 0.950 59.951 59.018 -0.029 0.000 1.742 227 C CB -0.953 26.779 27.740 -0.013 0.000 2.017 227 C HN 0.558 nan 8.230 nan 0.000 0.481 228 A N 0.431 123.222 122.820 -0.049 0.000 1.898 228 A HA 0.103 4.517 4.320 0.158 0.000 0.216 228 A C 2.361 179.980 177.584 0.059 0.000 1.181 228 A CA 1.996 53.980 52.037 -0.089 0.000 0.620 228 A CB -0.871 17.935 19.000 -0.323 0.000 0.819 228 A HN 0.571 nan 8.150 nan 0.000 0.442 229 A N -0.075 122.795 122.820 0.083 0.000 1.902 229 A HA 0.171 4.585 4.320 0.158 0.000 0.217 229 A C 2.501 180.083 177.584 -0.005 0.000 1.181 229 A CA 2.049 54.143 52.037 0.094 0.000 0.623 229 A CB -1.012 18.019 19.000 0.052 0.000 0.818 229 A HN 1.013 nan 8.150 nan 0.000 0.443 230 A N -0.006 122.780 122.820 -0.058 0.000 1.865 230 A HA -0.091 4.324 4.320 0.158 0.000 0.217 230 A C 2.168 179.642 177.584 -0.183 0.000 1.191 230 A CA 1.635 53.576 52.037 -0.160 0.000 0.623 230 A CB -0.741 18.187 19.000 -0.121 0.000 0.826 230 A HN 0.481 nan 8.150 nan 0.000 0.444 231 L N -1.073 120.118 121.223 -0.054 0.000 2.083 231 L HA -0.161 4.274 4.340 0.158 0.000 0.209 231 L C 2.786 179.689 176.870 0.055 0.000 1.083 231 L CA 1.728 56.577 54.840 0.015 0.000 0.752 231 L CB -0.502 41.578 42.059 0.036 0.000 0.899 231 L HN 0.447 nan 8.230 nan 0.000 0.433 232 R N 0.633 121.178 120.500 0.074 0.000 2.115 232 R HA -0.128 4.307 4.340 0.158 0.000 0.230 232 R C 2.305 178.639 176.300 0.057 0.000 1.111 232 R CA 1.184 57.349 56.100 0.107 0.000 0.976 232 R CB -0.187 30.228 30.300 0.192 0.000 0.870 232 R HN 0.334 nan 8.270 nan 0.000 0.445 233 A N 0.284 123.091 122.820 -0.021 0.000 2.024 233 A HA -0.139 4.276 4.320 0.158 0.000 0.220 233 A C 1.335 178.983 177.584 0.108 0.000 1.164 233 A CA 1.052 53.057 52.037 -0.054 0.000 0.643 233 A CB -0.360 18.501 19.000 -0.231 0.000 0.806 233 A HN 0.349 nan 8.150 nan 0.000 0.451 234 F N -1.055 118.911 119.950 0.027 0.000 2.693 234 F HA 0.374 4.997 4.527 0.160 0.000 0.303 234 F C 1.755 177.559 175.800 0.008 0.000 1.097 234 F CA -0.204 57.805 58.000 0.015 0.000 1.330 234 F CB -0.311 38.698 39.000 0.014 0.000 1.067 234 F HN 0.359 nan 8.300 nan 0.000 0.565 235 G N 0.305 109.217 108.800 0.188 0.000 2.131 235 G HA2 -0.049 4.006 3.960 0.158 0.000 0.223 235 G HA3 -0.049 4.006 3.960 0.158 0.000 0.223 235 G C 0.369 175.316 174.900 0.078 0.000 0.990 235 G CA -0.079 45.083 45.100 0.102 0.000 0.671 235 G HN 0.611 nan 8.290 nan 0.000 0.521 236 A N -0.180 122.698 122.820 0.096 0.000 2.371 236 A HA 0.759 5.174 4.320 0.158 0.000 0.257 236 A C 0.689 178.317 177.584 0.073 0.000 1.089 236 A CA 0.295 52.374 52.037 0.070 0.000 0.794 236 A CB 0.420 19.465 19.000 0.076 0.000 1.029 236 A HN 0.865 nan 8.150 nan 0.000 0.488 237 R N 2.074 122.610 120.500 0.060 0.000 2.202 237 R HA 0.483 4.918 4.340 0.158 0.000 0.334 237 R C -1.481 174.862 176.300 0.071 0.000 1.036 237 R CA -0.245 55.896 56.100 0.068 0.000 0.878 237 R CB 0.502 30.831 30.300 0.048 0.000 1.067 237 R HN 0.446 nan 8.270 nan 0.000 0.457 238 V N 5.892 125.882 119.914 0.127 0.000 2.394 238 V HA 0.280 4.495 4.120 0.158 0.000 0.282 238 V C -0.187 175.942 176.094 0.057 0.000 1.031 238 V CA -0.691 61.653 62.300 0.073 0.000 0.881 238 V CB 1.678 33.528 31.823 0.045 0.000 0.982 238 V HN 0.521 nan 8.190 nan 0.000 0.451 239 V N 5.974 125.869 119.914 -0.032 0.000 2.427 239 V HA 0.460 4.675 4.120 0.158 0.000 0.286 239 V C 0.012 176.039 176.094 -0.113 0.000 1.034 239 V CA -0.509 61.761 62.300 -0.051 0.000 0.893 239 V CB 1.833 33.626 31.823 -0.051 0.000 0.982 239 V HN 0.601 nan 8.190 nan 0.000 0.452 240 V N 3.999 123.827 119.914 -0.144 0.000 2.547 240 V HA 0.665 4.880 4.120 0.158 0.000 0.299 240 V C 0.354 176.382 176.094 -0.109 0.000 1.040 240 V CA -0.320 61.871 62.300 -0.182 0.000 0.913 240 V CB 2.218 33.824 31.823 -0.362 0.000 0.992 240 V HN 1.041 nan 8.190 nan 0.000 0.449 241 T N 1.106 115.619 114.554 -0.069 0.000 2.887 241 T HA 0.796 5.240 4.350 0.158 0.000 0.288 241 T C -0.891 173.801 174.700 -0.013 0.000 1.021 241 T CA -0.635 61.442 62.100 -0.040 0.000 1.000 241 T CB 2.311 71.163 68.868 -0.027 0.000 1.034 241 T HN 0.603 nan 8.240 nan 0.000 0.467 242 E N 1.003 121.199 120.200 -0.007 0.000 2.392 242 E HA 0.336 4.781 4.350 0.158 0.000 0.279 242 E C 0.455 177.063 176.600 0.013 0.000 0.964 242 E CA -0.598 55.812 56.400 0.017 0.000 0.777 242 E CB 2.353 32.068 29.700 0.025 0.000 1.249 242 E HN 0.625 nan 8.360 nan 0.000 0.449 243 V N -1.933 117.994 119.914 0.022 0.000 3.660 243 V HA 0.294 4.508 4.120 0.158 0.000 0.276 243 V C 0.410 176.515 176.094 0.019 0.000 1.317 243 V CA 0.231 62.541 62.300 0.017 0.000 1.097 243 V CB 0.490 32.324 31.823 0.018 0.000 0.863 243 V HN 0.366 nan 8.190 nan 0.000 0.438 244 D N 1.456 121.872 120.400 0.027 0.000 2.303 244 D HA 0.387 5.122 4.640 0.158 0.000 0.236 244 D C -1.699 174.618 176.300 0.029 0.000 1.068 244 D CA -2.207 51.810 54.000 0.029 0.000 0.830 244 D CB 2.548 43.370 40.800 0.037 0.000 1.109 244 D HN 0.059 nan 8.370 nan 0.000 0.496 245 P HA -0.083 nan 4.420 nan 0.000 0.217 245 P C 1.805 179.121 177.300 0.027 0.000 1.150 245 P CA 0.799 63.910 63.100 0.018 0.000 0.832 245 P CB 0.615 32.323 31.700 0.013 0.000 0.787 246 I N -0.101 120.490 120.570 0.034 0.000 2.142 246 I HA -0.264 4.001 4.170 0.158 0.000 0.240 246 I C 1.917 178.075 176.117 0.068 0.000 1.078 246 I CA 1.715 63.041 61.300 0.043 0.000 1.343 246 I CB -0.901 37.123 38.000 0.040 0.000 1.046 246 I HN -0.074 nan 8.210 nan 0.000 0.405 247 N N 1.145 119.897 118.700 0.087 0.000 2.244 247 N HA -0.095 4.739 4.740 0.158 0.000 0.183 247 N C 1.843 177.436 175.510 0.138 0.000 1.016 247 N CA 1.304 54.452 53.050 0.164 0.000 0.866 247 N CB -0.316 38.277 38.487 0.176 0.000 0.980 247 N HN 0.336 nan 8.380 nan 0.000 0.430 248 A N 0.684 123.534 122.820 0.050 0.000 1.877 248 A HA -0.065 4.349 4.320 0.158 0.000 0.216 248 A C 2.068 179.637 177.584 -0.024 0.000 1.186 248 A CA 0.944 52.971 52.037 -0.017 0.000 0.620 248 A CB -0.780 18.212 19.000 -0.012 0.000 0.822 248 A HN 0.229 nan 8.150 nan 0.000 0.443 249 L N 0.157 121.385 121.223 0.009 0.000 2.017 249 L HA -0.221 4.214 4.340 0.158 0.000 0.208 249 L C 2.551 179.436 176.870 0.025 0.000 1.073 249 L CA 2.336 57.182 54.840 0.011 0.000 0.745 249 L CB -0.924 41.146 42.059 0.019 0.000 0.894 249 L HN 0.535 nan 8.230 nan 0.000 0.432 250 Q N -0.827 119.015 119.800 0.069 0.000 2.061 250 Q HA -0.218 4.217 4.340 0.158 0.000 0.204 250 Q C 2.247 178.319 176.000 0.119 0.000 0.984 250 Q CA 1.770 57.651 55.803 0.131 0.000 0.846 250 Q CB -0.479 28.393 28.738 0.224 0.000 0.902 250 Q HN 0.668 nan 8.270 nan 0.000 0.421 251 A N 0.974 123.748 122.820 -0.077 0.000 1.883 251 A HA -0.221 4.194 4.320 0.158 0.000 0.217 251 A C 2.321 179.866 177.584 -0.064 0.000 1.186 251 A CA 1.909 53.714 52.037 -0.386 0.000 0.624 251 A CB -0.656 17.795 19.000 -0.914 0.000 0.822 251 A HN 0.313 nan 8.150 nan 0.000 0.444 252 S N -0.143 115.521 115.700 -0.061 0.000 2.370 252 S HA -0.160 4.405 4.470 0.158 0.000 0.226 252 S C 1.878 176.456 174.600 -0.036 0.000 1.033 252 S CA 1.696 59.874 58.200 -0.037 0.000 1.011 252 S CB -0.345 62.837 63.200 -0.030 0.000 0.852 252 S HN 0.486 nan 8.310 nan 0.000 0.457 253 M N 0.755 120.347 119.600 -0.014 0.000 2.460 253 M HA 0.084 4.658 4.480 0.158 0.000 0.263 253 M C 1.534 177.816 176.300 -0.029 0.000 1.071 253 M CA 1.068 56.361 55.300 -0.012 0.000 1.096 253 M CB -1.066 31.542 32.600 0.013 0.000 1.408 253 M HN 0.146 nan 8.290 nan 0.000 0.463 254 E N -0.393 119.789 120.200 -0.030 0.000 2.474 254 E HA 0.248 4.693 4.350 0.158 0.000 0.195 254 E C 1.067 177.458 176.600 -0.350 0.000 1.039 254 E CA 0.532 56.878 56.400 -0.090 0.000 0.881 254 E CB 0.008 29.776 29.700 0.113 0.000 0.970 254 E HN 0.550 nan 8.360 nan 0.000 0.486 255 G N -0.214 108.419 108.800 -0.279 0.000 2.144 255 G HA2 -0.256 3.799 3.960 0.158 0.000 0.218 255 G HA3 -0.256 3.799 3.960 0.158 0.000 0.218 255 G C -0.474 174.220 174.900 -0.342 0.000 0.988 255 G CA -0.112 44.799 45.100 -0.315 0.000 0.659 255 G HN 0.155 nan 8.290 nan 0.000 0.522 256 Y N 0.576 120.817 120.300 -0.098 0.000 2.342 256 Y HA 0.596 5.242 4.550 0.160 0.000 0.334 256 Y C 0.763 176.592 175.900 -0.118 0.000 1.067 256 Y CA -0.899 57.130 58.100 -0.118 0.000 1.128 256 Y CB 1.198 39.542 38.460 -0.192 0.000 1.200 256 Y HN 0.237 nan 8.280 nan 0.000 0.464 257 Q N 2.209 122.052 119.800 0.072 0.000 2.300 257 Q HA 0.262 4.697 4.340 0.158 0.000 0.280 257 Q C -1.243 174.748 176.000 -0.016 0.000 1.033 257 Q CA -0.082 55.728 55.803 0.013 0.000 0.903 257 Q CB 0.549 29.290 28.738 0.006 0.000 1.195 257 Q HN 0.576 nan 8.270 nan 0.000 0.386 258 V N 3.670 123.561 119.914 -0.038 0.000 2.370 258 V HA 0.759 4.974 4.120 0.158 0.000 0.283 258 V C -0.131 175.938 176.094 -0.042 0.000 1.023 258 V CA -0.204 62.060 62.300 -0.059 0.000 0.857 258 V CB 0.726 32.506 31.823 -0.071 0.000 0.985 258 V HN 0.895 nan 8.190 nan 0.000 0.443 259 A N 4.871 127.666 122.820 -0.043 0.000 2.552 259 A HA 0.907 5.322 4.320 0.158 0.000 0.288 259 A C -0.980 176.584 177.584 -0.033 0.000 1.193 259 A CA -0.821 51.196 52.037 -0.033 0.000 0.713 259 A CB 1.207 20.189 19.000 -0.030 0.000 1.305 259 A HN 0.668 nan 8.150 nan 0.000 0.424 260 L N 0.516 121.722 121.223 -0.028 0.000 2.439 260 L HA 0.247 4.682 4.340 0.158 0.000 0.261 260 L C 1.519 178.363 176.870 -0.044 0.000 1.153 260 L CA -0.675 54.148 54.840 -0.029 0.000 0.808 260 L CB 0.915 42.963 42.059 -0.018 0.000 1.126 260 L HN 0.569 nan 8.230 nan 0.000 0.460 261 V N 0.986 120.854 119.914 -0.076 0.000 2.324 261 V HA -0.270 3.945 4.120 0.158 0.000 0.250 261 V C 2.129 178.158 176.094 -0.109 0.000 1.060 261 V CA 1.874 64.087 62.300 -0.146 0.000 1.042 261 V CB -0.596 30.979 31.823 -0.414 0.000 0.650 261 V HN 0.796 nan 8.190 nan 0.000 0.450 262 E N 0.115 120.280 120.200 -0.059 0.000 2.118 262 E HA -0.201 4.244 4.350 0.158 0.000 0.195 262 E C 1.912 178.504 176.600 -0.013 0.000 0.992 262 E CA 1.308 57.708 56.400 -0.001 0.000 0.804 262 E CB -0.404 29.306 29.700 0.016 0.000 0.741 262 E HN 0.591 nan 8.360 nan 0.000 0.458 263 D N -0.593 119.796 120.400 -0.019 0.000 2.218 263 D HA -0.112 4.622 4.640 0.158 0.000 0.204 263 D C 1.550 177.842 176.300 -0.013 0.000 0.976 263 D CA 1.486 55.475 54.000 -0.019 0.000 0.853 263 D CB 0.233 41.020 40.800 -0.021 0.000 0.939 263 D HN 0.301 nan 8.370 nan 0.000 0.481 264 V N -2.052 117.859 119.914 -0.005 0.000 3.398 264 V HA 0.146 4.361 4.120 0.158 0.000 0.298 264 V C 1.945 178.068 176.094 0.049 0.000 1.496 264 V CA 0.028 62.324 62.300 -0.007 0.000 1.044 264 V CB -0.355 31.439 31.823 -0.047 0.000 0.880 264 V HN 0.019 nan 8.190 nan 0.000 0.443 265 M N 1.083 120.753 119.600 0.117 0.000 2.267 265 M HA 0.118 4.692 4.480 0.158 0.000 0.263 265 M C 1.887 178.352 176.300 0.275 0.000 1.063 265 M CA 2.421 57.888 55.300 0.279 0.000 1.090 265 M CB -0.617 32.082 32.600 0.165 0.000 1.392 265 M HN 0.314 nan 8.290 nan 0.000 0.422 266 A N 0.250 123.153 122.820 0.139 0.000 2.178 266 A HA 0.019 4.433 4.320 0.158 0.000 0.211 266 A C 1.381 178.991 177.584 0.043 0.000 1.157 266 A CA 0.824 52.928 52.037 0.112 0.000 0.780 266 A CB -0.114 18.933 19.000 0.077 0.000 0.828 266 A HN 0.603 nan 8.150 nan 0.000 0.476 267 D N -0.151 120.244 120.400 -0.008 0.000 2.454 267 D HA 0.232 4.967 4.640 0.158 0.000 0.219 267 D C 0.865 177.024 176.300 -0.235 0.000 1.081 267 D CA 0.598 54.536 54.000 -0.103 0.000 0.867 267 D CB -0.097 40.663 40.800 -0.067 0.000 1.054 267 D HN 0.317 nan 8.370 nan 0.000 0.500 268 A N 0.972 123.655 122.820 -0.228 0.000 2.492 268 A HA 0.065 4.479 4.320 0.158 0.000 0.254 268 A C 0.440 177.799 177.584 -0.374 0.000 1.091 268 A CA 0.089 51.876 52.037 -0.416 0.000 0.768 268 A CB -0.053 18.417 19.000 -0.884 0.000 1.028 268 A HN 0.136 nan 8.150 nan 0.000 0.498 269 H N 1.730 120.706 119.070 -0.157 0.000 2.470 269 H HA 0.228 4.878 4.556 0.157 0.000 0.289 269 H C -0.075 175.229 175.328 -0.041 0.000 1.033 269 H CA 1.476 57.498 56.048 -0.044 0.000 1.331 269 H CB 0.044 29.797 29.762 -0.016 0.000 1.414 269 H HN 0.590 nan 8.280 nan 0.000 0.545 270 I N -0.013 120.513 120.570 -0.073 0.000 2.656 270 I HA 0.222 4.487 4.170 0.158 0.000 0.292 270 I C -1.357 174.614 176.117 -0.242 0.000 1.144 270 I CA -0.682 60.606 61.300 -0.021 0.000 1.038 270 I CB 2.444 40.470 38.000 0.044 0.000 1.244 270 I HN -0.106 nan 8.210 nan 0.000 0.420 271 F N 5.007 125.000 119.950 0.072 0.000 2.482 271 F HA 0.687 5.307 4.527 0.155 0.000 0.331 271 F C -0.290 175.539 175.800 0.049 0.000 1.115 271 F CA -0.999 57.026 58.000 0.041 0.000 0.955 271 F CB 2.048 41.067 39.000 0.031 0.000 1.136 271 F HN -0.051 nan 8.300 nan 0.000 0.452 272 V N 1.645 121.669 119.914 0.183 0.000 2.525 272 V HA 0.422 4.637 4.120 0.158 0.000 0.299 272 V C -0.448 175.709 176.094 0.104 0.000 1.034 272 V CA -0.910 61.465 62.300 0.125 0.000 0.863 272 V CB 2.017 33.885 31.823 0.074 0.000 0.999 272 V HN 0.822 nan 8.190 nan 0.000 0.423 273 T N 0.055 114.670 114.554 0.102 0.000 2.799 273 T HA 0.519 4.964 4.350 0.158 0.000 0.286 273 T C 0.496 175.239 174.700 0.071 0.000 0.973 273 T CA 0.134 62.283 62.100 0.082 0.000 1.035 273 T CB 1.392 70.311 68.868 0.084 0.000 0.932 273 T HN 0.870 nan 8.240 nan 0.000 0.469 274 T N -1.686 112.904 114.554 0.060 0.000 3.337 274 T HA 0.159 4.604 4.350 0.158 0.000 0.299 274 T C 1.450 176.182 174.700 0.053 0.000 0.998 274 T CA 0.176 62.307 62.100 0.052 0.000 0.948 274 T CB -0.330 68.558 68.868 0.033 0.000 1.170 274 T HN 0.733 nan 8.240 nan 0.000 0.508 275 T N -1.922 112.670 114.554 0.062 0.000 3.054 275 T HA 0.340 4.785 4.350 0.158 0.000 0.259 275 T C 2.171 176.913 174.700 0.071 0.000 1.092 275 T CA 0.959 63.096 62.100 0.061 0.000 1.121 275 T CB -0.737 68.166 68.868 0.059 0.000 0.912 275 T HN 1.198 nan 8.240 nan 0.000 0.489 276 G N 1.198 110.051 108.800 0.088 0.000 2.187 276 G HA2 -0.273 3.782 3.960 0.158 0.000 0.261 276 G HA3 -0.273 3.782 3.960 0.158 0.000 0.261 276 G C -0.043 174.933 174.900 0.127 0.000 1.000 276 G CA 0.386 45.553 45.100 0.113 0.000 0.718 276 G HN 0.780 nan 8.290 nan 0.000 0.519 277 N N -0.395 118.368 118.700 0.106 0.000 2.380 277 N HA 0.558 5.392 4.740 0.158 0.000 0.290 277 N C -0.975 174.587 175.510 0.087 0.000 1.236 277 N CA -0.738 52.367 53.050 0.091 0.000 0.780 277 N CB 1.400 39.925 38.487 0.064 0.000 1.438 277 N HN 0.016 nan 8.380 nan 0.000 0.491 278 D N 0.181 120.622 120.400 0.069 0.000 2.294 278 D HA 0.240 4.974 4.640 0.158 0.000 0.250 278 D C -0.671 175.652 176.300 0.038 0.000 1.058 278 D CA 0.400 54.434 54.000 0.057 0.000 0.950 278 D CB 0.459 41.282 40.800 0.038 0.000 1.158 278 D HN 0.457 nan 8.370 nan 0.000 0.453 279 D N 0.838 121.257 120.400 0.031 0.000 2.718 279 D HA -0.144 4.591 4.640 0.158 0.000 0.242 279 D C 0.888 177.193 176.300 0.008 0.000 1.123 279 D CA 0.210 54.214 54.000 0.005 0.000 0.690 279 D CB -0.426 40.365 40.800 -0.013 0.000 1.059 279 D HN 0.288 nan 8.370 nan 0.000 0.429 280 I N -0.711 119.872 120.570 0.022 0.000 2.810 280 I HA 0.017 4.282 4.170 0.158 0.000 0.262 280 I C 1.277 177.413 176.117 0.032 0.000 1.131 280 I CA 0.676 61.994 61.300 0.030 0.000 1.453 280 I CB 0.071 38.089 38.000 0.031 0.000 1.161 280 I HN 0.103 nan 8.210 nan 0.000 0.444 281 I N 2.912 123.469 120.570 -0.023 0.000 2.354 281 I HA 0.247 4.512 4.170 0.158 0.000 0.286 281 I C 0.487 176.412 176.117 -0.321 0.000 1.007 281 I CA -0.009 61.213 61.300 -0.131 0.000 1.167 281 I CB 0.709 38.562 38.000 -0.246 0.000 1.320 281 I HN 0.147 nan 8.210 nan 0.000 0.458 282 T N 0.875 115.154 114.554 -0.459 0.000 2.807 282 T HA 0.315 4.760 4.350 0.158 0.000 0.277 282 T C 1.200 175.365 174.700 -0.892 0.000 1.006 282 T CA -0.079 61.660 62.100 -0.602 0.000 1.006 282 T CB 1.472 70.010 68.868 -0.549 0.000 1.274 282 T HN 0.473 nan 8.240 nan 0.000 0.569 283 S N -0.384 114.793 115.700 -0.871 0.000 2.465 283 S HA -0.116 4.449 4.470 0.158 0.000 0.241 283 S C 0.955 175.029 174.600 -0.875 0.000 1.000 283 S CA 1.151 58.514 58.200 -1.395 0.000 0.964 283 S CB -0.753 61.290 63.200 -1.929 0.000 0.763 283 S HN 0.702 nan 8.310 nan 0.000 0.512 284 D N 0.842 120.803 120.400 -0.731 0.000 2.355 284 D HA 0.119 4.853 4.640 0.158 0.000 0.218 284 D C 1.322 177.403 176.300 -0.366 0.000 1.004 284 D CA 0.737 54.433 54.000 -0.507 0.000 0.880 284 D CB -0.095 40.393 40.800 -0.521 0.000 0.911 284 D HN 0.726 nan 8.370 nan 0.000 0.528 285 H N -1.668 117.197 119.070 -0.340 0.000 2.430 285 H HA 0.138 4.789 4.556 0.157 0.000 0.297 285 H C 1.362 176.531 175.328 -0.265 0.000 1.016 285 H CA -0.084 55.782 56.048 -0.302 0.000 1.294 285 H CB 0.031 29.481 29.762 -0.520 0.000 1.465 285 H HN -0.052 nan 8.280 nan 0.000 0.547 286 F N 1.455 121.319 119.950 -0.142 0.000 2.091 286 F HA -0.116 4.504 4.527 0.155 0.000 0.299 286 F C -0.630 175.119 175.800 -0.084 0.000 1.103 286 F CA 0.941 58.882 58.000 -0.099 0.000 1.228 286 F CB -1.753 37.237 39.000 -0.016 0.000 0.984 286 F HN 0.170 nan 8.300 nan 0.000 0.477 287 P HA -0.134 nan 4.420 nan 0.000 0.222 287 P C 1.043 178.164 177.300 -0.299 0.000 1.147 287 P CA 1.534 64.517 63.100 -0.195 0.000 0.790 287 P CB -0.171 31.287 31.700 -0.404 0.000 0.780 288 H N -2.570 116.548 119.070 0.080 0.000 2.539 288 H HA 0.251 4.901 4.556 0.157 0.000 0.269 288 H C 0.935 176.323 175.328 0.099 0.000 0.980 288 H CA 0.145 56.237 56.048 0.074 0.000 1.152 288 H CB -0.319 29.476 29.762 0.054 0.000 1.407 288 H HN 0.243 nan 8.280 nan 0.000 0.564 289 M N 2.185 121.894 119.600 0.181 0.000 2.238 289 M HA 0.101 4.676 4.480 0.158 0.000 0.347 289 M C 1.035 177.443 176.300 0.181 0.000 1.173 289 M CA -0.014 55.415 55.300 0.216 0.000 1.147 289 M CB 1.202 33.933 32.600 0.219 0.000 1.547 289 M HN 0.178 nan 8.290 nan 0.000 0.455 290 R N 1.245 121.845 120.500 0.168 0.000 2.827 290 R HA 0.085 4.520 4.340 0.158 0.000 0.269 290 R C -0.534 175.849 176.300 0.138 0.000 1.048 290 R CA -0.594 55.571 56.100 0.108 0.000 1.173 290 R CB 0.228 30.540 30.300 0.020 0.000 1.070 290 R HN 0.521 nan 8.270 nan 0.000 0.498 291 D N 0.521 120.998 120.400 0.128 0.000 2.450 291 D HA -0.009 4.726 4.640 0.158 0.000 0.247 291 D C -0.444 175.966 176.300 0.182 0.000 1.162 291 D CA 0.791 54.892 54.000 0.169 0.000 0.879 291 D CB 0.308 41.208 40.800 0.167 0.000 1.163 291 D HN 0.629 nan 8.370 nan 0.000 0.472 292 D N 1.472 122.003 120.400 0.218 0.000 2.945 292 D HA -0.193 4.542 4.640 0.158 0.000 0.225 292 D C -0.433 175.987 176.300 0.199 0.000 1.158 292 D CA 0.950 55.062 54.000 0.187 0.000 0.805 292 D CB -1.439 39.431 40.800 0.118 0.000 1.098 292 D HN 0.573 nan 8.370 nan 0.000 0.426 293 A N 0.162 123.122 122.820 0.233 0.000 2.565 293 A HA 0.320 4.735 4.320 0.158 0.000 0.237 293 A C 0.766 178.530 177.584 0.300 0.000 1.053 293 A CA 0.374 52.587 52.037 0.292 0.000 0.755 293 A CB 0.304 19.550 19.000 0.409 0.000 0.980 293 A HN 0.345 nan 8.150 nan 0.000 0.506 294 I N 2.519 123.268 120.570 0.299 0.000 2.331 294 I HA 0.337 4.601 4.170 0.158 0.000 0.292 294 I C -0.565 175.758 176.117 0.343 0.000 0.998 294 I CA -0.376 61.081 61.300 0.262 0.000 1.267 294 I CB 1.660 39.771 38.000 0.186 0.000 1.386 294 I HN 0.306 nan 8.210 nan 0.000 0.476 295 V N 6.219 126.310 119.914 0.295 0.000 2.487 295 V HA 0.533 4.748 4.120 0.158 0.000 0.298 295 V C -0.300 175.926 176.094 0.221 0.000 1.028 295 V CA -0.483 61.995 62.300 0.297 0.000 0.860 295 V CB 1.472 33.467 31.823 0.287 0.000 0.991 295 V HN 1.001 nan 8.190 nan 0.000 0.427 296 C N 2.782 122.203 119.300 0.202 0.000 3.288 296 C HA 0.893 5.448 4.460 0.158 0.000 0.318 296 C C -0.936 174.135 174.990 0.135 0.000 1.356 296 C CA -0.939 58.170 59.018 0.152 0.000 1.359 296 C CB 1.305 29.120 27.740 0.126 0.000 1.688 296 C HN 0.895 nan 8.230 nan 0.000 0.467 297 N N -0.194 118.573 118.700 0.112 0.000 2.240 297 N HA 0.697 5.532 4.740 0.158 0.000 0.302 297 N C -0.659 174.896 175.510 0.075 0.000 1.106 297 N CA -0.747 52.361 53.050 0.097 0.000 0.778 297 N CB 1.914 40.463 38.487 0.103 0.000 1.431 297 N HN 0.943 nan 8.380 nan 0.000 0.479 298 I N 0.786 121.395 120.570 0.065 0.000 4.338 298 I HA 0.479 4.744 4.170 0.158 0.000 0.329 298 I C 0.685 176.828 176.117 0.045 0.000 1.378 298 I CA -0.333 60.995 61.300 0.047 0.000 1.170 298 I CB 0.070 38.100 38.000 0.051 0.000 1.206 298 I HN 0.661 nan 8.210 nan 0.000 0.432 299 G N -0.579 108.257 108.800 0.060 0.000 2.594 299 G HA2 -0.076 3.979 3.960 0.158 0.000 0.243 299 G HA3 -0.076 3.979 3.960 0.158 0.000 0.243 299 G C 0.432 175.362 174.900 0.049 0.000 1.229 299 G CA 0.134 45.276 45.100 0.071 0.000 0.843 299 G HN 0.426 nan 8.290 nan 0.000 0.578 300 H N 0.402 119.432 119.070 -0.067 0.000 2.352 300 H HA -0.025 4.582 4.556 0.084 0.000 0.299 300 H C 0.134 175.272 175.328 -0.317 0.000 1.097 300 H CA 1.299 57.208 56.048 -0.232 0.000 1.311 300 H CB -0.055 29.460 29.762 -0.410 0.000 1.377 300 H HN 0.259 nan 8.280 nan 0.000 0.504 301 F N 0.356 120.342 119.950 0.059 0.000 2.443 301 F HA 0.165 4.819 4.527 0.210 0.000 0.335 301 F C 1.012 176.821 175.800 0.015 0.000 1.104 301 F CA -0.938 57.063 58.000 0.002 0.000 1.013 301 F CB 1.459 40.496 39.000 0.061 0.000 1.136 301 F HN 0.240 nan 8.300 nan 0.000 0.470 302 D N -1.646 118.887 120.400 0.222 0.000 2.351 302 D HA -0.167 4.567 4.640 0.158 0.000 0.216 302 D C 1.416 177.799 176.300 0.139 0.000 0.968 302 D CA 1.290 55.381 54.000 0.151 0.000 0.899 302 D CB -0.525 40.352 40.800 0.129 0.000 0.907 302 D HN 0.549 nan 8.370 nan 0.000 0.514 303 T N -2.340 112.298 114.554 0.141 0.000 3.163 303 T HA -0.038 4.406 4.350 0.158 0.000 0.260 303 T C 1.380 176.137 174.700 0.095 0.000 1.156 303 T CA 0.215 62.372 62.100 0.094 0.000 1.072 303 T CB -0.187 68.707 68.868 0.042 0.000 0.937 303 T HN 0.248 nan 8.240 nan 0.000 0.528 304 E N 0.861 121.130 120.200 0.115 0.000 2.209 304 E HA 0.001 4.446 4.350 0.158 0.000 0.196 304 E C 0.460 177.109 176.600 0.082 0.000 0.993 304 E CA 0.717 57.174 56.400 0.095 0.000 0.819 304 E CB -0.083 29.678 29.700 0.102 0.000 0.745 304 E HN 0.632 nan 8.360 nan 0.000 0.477 305 I N 1.155 121.790 120.570 0.108 0.000 2.474 305 I HA 0.090 4.355 4.170 0.158 0.000 0.294 305 I C 0.145 176.368 176.117 0.177 0.000 1.005 305 I CA -0.506 60.879 61.300 0.143 0.000 1.113 305 I CB 1.812 39.925 38.000 0.188 0.000 1.289 305 I HN -0.210 nan 8.210 nan 0.000 0.436 306 Q N 4.364 124.306 119.800 0.238 0.000 3.026 306 Q HA 0.102 4.537 4.340 0.158 0.000 0.258 306 Q C 1.057 177.238 176.000 0.302 0.000 1.388 306 Q CA -0.222 55.740 55.803 0.265 0.000 1.000 306 Q CB 0.571 29.456 28.738 0.246 0.000 1.634 306 Q HN 0.624 nan 8.270 nan 0.000 0.571 307 V N 0.836 120.849 119.914 0.165 0.000 2.295 307 V HA -0.264 3.951 4.120 0.158 0.000 0.246 307 V C 2.178 178.261 176.094 -0.018 0.000 1.049 307 V CA 2.327 64.648 62.300 0.035 0.000 1.024 307 V CB -0.823 31.030 31.823 0.049 0.000 0.648 307 V HN 0.869 nan 8.190 nan 0.000 0.447 308 G N -1.332 107.494 108.800 0.043 0.000 2.529 308 G HA2 -0.375 3.679 3.960 0.158 0.000 0.219 308 G HA3 -0.375 3.679 3.960 0.158 0.000 0.219 308 G C 1.380 176.290 174.900 0.016 0.000 1.177 308 G CA 1.165 46.278 45.100 0.021 0.000 0.773 308 G HN 0.636 nan 8.290 nan 0.000 0.573 309 W N 0.652 121.916 121.300 -0.060 0.000 2.358 309 W HA -0.025 4.729 4.660 0.156 0.000 0.303 309 W C 2.331 178.744 176.519 -0.176 0.000 1.208 309 W CA 1.383 58.691 57.345 -0.062 0.000 1.274 309 W CB -0.327 29.151 29.460 0.030 0.000 1.138 309 W HN 0.176 nan 8.180 nan 0.000 0.515 310 L N 1.222 122.443 121.223 -0.003 0.000 2.046 310 L HA -0.186 4.248 4.340 0.158 0.000 0.208 310 L C 2.194 178.706 176.870 -0.597 0.000 1.077 310 L CA 2.267 56.840 54.840 -0.444 0.000 0.747 310 L CB -1.104 40.419 42.059 -0.893 0.000 0.896 310 L HN 0.078 nan 8.230 nan 0.000 0.432 311 E N -0.476 119.427 120.200 -0.496 0.000 2.072 311 E HA -0.164 4.281 4.350 0.158 0.000 0.191 311 E C 2.094 178.526 176.600 -0.280 0.000 0.985 311 E CA 1.069 57.243 56.400 -0.377 0.000 0.801 311 E CB -0.283 29.282 29.700 -0.224 0.000 0.750 311 E HN 0.637 nan 8.360 nan 0.000 0.452 312 A N 1.303 123.929 122.820 -0.323 0.000 2.067 312 A HA -0.108 4.307 4.320 0.158 0.000 0.219 312 A C 1.675 178.996 177.584 -0.437 0.000 1.158 312 A CA 1.009 52.852 52.037 -0.324 0.000 0.661 312 A CB -0.138 18.676 19.000 -0.309 0.000 0.801 312 A HN 0.159 nan 8.150 nan 0.000 0.452 313 N N -0.787 117.524 118.700 -0.648 0.000 2.197 313 N HA 0.221 5.056 4.740 0.158 0.000 0.201 313 N C 0.439 175.694 175.510 -0.425 0.000 1.148 313 N CA 0.441 53.054 53.050 -0.729 0.000 0.883 313 N CB 0.393 37.931 38.487 -1.582 0.000 1.012 313 N HN 0.398 nan 8.380 nan 0.000 0.507 314 A N 1.353 123.997 122.820 -0.293 0.000 2.445 314 A HA 0.406 4.821 4.320 0.158 0.000 0.242 314 A C 1.347 178.897 177.584 -0.057 0.000 1.075 314 A CA 0.164 52.139 52.037 -0.104 0.000 0.777 314 A CB 0.413 19.453 19.000 0.066 0.000 1.013 314 A HN 0.327 nan 8.150 nan 0.000 0.493 315 K N 0.622 121.005 120.400 -0.029 0.000 2.228 315 K HA 0.116 4.531 4.320 0.158 0.000 0.202 315 K C 0.666 177.274 176.600 0.012 0.000 1.051 315 K CA 1.741 58.016 56.287 -0.021 0.000 0.960 315 K CB -0.083 32.401 32.500 -0.026 0.000 0.743 315 K HN 0.868 nan 8.250 nan 0.000 0.458 316 E N -0.481 119.748 120.200 0.048 0.000 2.366 316 E HA 0.259 4.704 4.350 0.158 0.000 0.278 316 E C -2.016 174.657 176.600 0.122 0.000 0.923 316 E CA -0.768 55.671 56.400 0.064 0.000 0.761 316 E CB 1.389 31.108 29.700 0.031 0.000 1.231 316 E HN 0.482 nan 8.360 nan 0.000 0.443 317 H N 3.277 122.341 119.070 -0.011 0.000 2.589 317 H HA 0.512 5.162 4.556 0.157 0.000 0.351 317 H C -1.851 173.387 175.328 -0.149 0.000 1.074 317 H CA -0.523 55.448 56.048 -0.129 0.000 1.203 317 H CB 1.498 31.213 29.762 -0.078 0.000 1.558 317 H HN 0.225 nan 8.280 nan 0.000 0.522 318 V N 4.954 124.286 119.914 -0.970 0.000 2.588 318 V HA 0.142 4.356 4.120 0.158 0.000 0.304 318 V C 0.109 175.701 176.094 -0.837 0.000 1.042 318 V CA -0.898 60.949 62.300 -0.756 0.000 0.877 318 V CB 1.733 33.352 31.823 -0.340 0.000 0.996 318 V HN 0.786 nan 8.190 nan 0.000 0.425 319 E N 3.880 123.753 120.200 -0.544 0.000 2.180 319 E HA 0.231 4.676 4.350 0.158 0.000 0.283 319 E C 0.491 176.997 176.600 -0.158 0.000 1.061 319 E CA -0.558 55.703 56.400 -0.232 0.000 0.861 319 E CB 0.851 30.522 29.700 -0.049 0.000 1.056 319 E HN 0.558 nan 8.360 nan 0.000 0.407 320 I N 4.173 124.665 120.570 -0.130 0.000 2.202 320 I HA -0.138 4.126 4.170 0.158 0.000 0.242 320 I C 0.864 176.948 176.117 -0.055 0.000 1.091 320 I CA 1.578 62.825 61.300 -0.089 0.000 1.368 320 I CB -1.258 36.699 38.000 -0.072 0.000 1.058 320 I HN 0.598 nan 8.210 nan 0.000 0.410 321 K N -0.751 119.624 120.400 -0.042 0.000 2.685 321 K HA 0.381 4.796 4.320 0.158 0.000 0.290 321 K C -3.180 173.407 176.600 -0.021 0.000 1.018 321 K CA -1.349 54.925 56.287 -0.021 0.000 0.860 321 K CB 0.929 33.420 32.500 -0.013 0.000 1.498 321 K HN -0.362 nan 8.250 nan 0.000 0.390 322 P HA 0.002 nan 4.420 nan 0.000 0.264 322 P C -0.875 176.376 177.300 -0.081 0.000 1.183 322 P CA 0.681 63.765 63.100 -0.027 0.000 0.763 322 P CB 0.443 32.145 31.700 0.004 0.000 0.807 323 Q N -0.891 118.817 119.800 -0.153 0.000 2.460 323 Q HA -0.133 4.302 4.340 0.158 0.000 0.248 323 Q C -0.776 175.165 176.000 -0.099 0.000 0.847 323 Q CA 0.995 56.659 55.803 -0.232 0.000 1.214 323 Q CB -2.218 26.331 28.738 -0.315 0.000 1.523 323 Q HN 0.266 nan 8.270 nan 0.000 0.602 324 V N 0.884 120.769 119.914 -0.050 0.000 2.445 324 V HA 0.416 4.631 4.120 0.158 0.000 0.283 324 V C -0.467 175.613 176.094 -0.023 0.000 1.014 324 V CA -0.752 61.538 62.300 -0.017 0.000 0.852 324 V CB 1.864 33.676 31.823 -0.018 0.000 1.021 324 V HN 0.084 nan 8.190 nan 0.000 0.435 325 D N 3.796 124.200 120.400 0.006 0.000 2.391 325 D HA 0.421 5.155 4.640 0.158 0.000 0.245 325 D C -0.456 175.739 176.300 -0.176 0.000 1.069 325 D CA -0.577 53.379 54.000 -0.075 0.000 0.831 325 D CB 2.943 43.793 40.800 0.084 0.000 1.204 325 D HN 0.374 nan 8.370 nan 0.000 0.503 326 R N 2.643 122.931 120.500 -0.354 0.000 2.338 326 R HA 0.347 4.781 4.340 0.158 0.000 0.317 326 R C -1.384 174.700 176.300 -0.359 0.000 0.968 326 R CA -0.516 55.450 56.100 -0.224 0.000 0.849 326 R CB 0.688 30.904 30.300 -0.140 0.000 1.128 326 R HN 0.351 nan 8.270 nan 0.000 0.448 327 Y N 1.636 121.997 120.300 0.102 0.000 2.364 327 Y HA 0.284 4.928 4.550 0.156 0.000 0.340 327 Y C 0.093 176.032 175.900 0.064 0.000 0.975 327 Y CA -0.660 57.488 58.100 0.080 0.000 1.089 327 Y CB 2.490 40.964 38.460 0.024 0.000 1.192 327 Y HN 0.445 nan 8.280 nan 0.000 0.454 328 T N 5.189 119.830 114.554 0.144 0.000 2.767 328 T HA 0.389 4.834 4.350 0.158 0.000 0.288 328 T C 0.198 174.887 174.700 -0.019 0.000 0.963 328 T CA -0.728 61.354 62.100 -0.029 0.000 1.019 328 T CB 0.306 69.143 68.868 -0.052 0.000 0.923 328 T HN 0.354 nan 8.240 nan 0.000 0.468 329 M N 2.059 121.624 119.600 -0.059 0.000 2.369 329 M HA 0.355 4.930 4.480 0.158 0.000 0.291 329 M C 1.581 177.857 176.300 -0.040 0.000 1.178 329 M CA -0.817 54.468 55.300 -0.026 0.000 0.996 329 M CB 0.508 33.114 32.600 0.011 0.000 1.472 329 M HN 0.503 nan 8.290 nan 0.000 0.496 330 E N 1.275 121.461 120.200 -0.022 0.000 2.110 330 E HA -0.183 4.261 4.350 0.158 0.000 0.193 330 E C 1.238 177.827 176.600 -0.018 0.000 0.988 330 E CA 1.557 57.945 56.400 -0.020 0.000 0.804 330 E CB -0.492 29.202 29.700 -0.009 0.000 0.745 330 E HN 0.685 nan 8.360 nan 0.000 0.458 331 N N -0.259 118.433 118.700 -0.013 0.000 2.550 331 N HA -0.058 4.777 4.740 0.158 0.000 0.186 331 N C 1.295 176.789 175.510 -0.026 0.000 1.110 331 N CA 1.299 54.344 53.050 -0.009 0.000 0.912 331 N CB -0.017 38.473 38.487 0.005 0.000 0.968 331 N HN 0.182 nan 8.380 nan 0.000 0.448 332 G N -0.831 107.931 108.800 -0.064 0.000 2.241 332 G HA2 -0.309 3.746 3.960 0.158 0.000 0.244 332 G HA3 -0.309 3.746 3.960 0.158 0.000 0.244 332 G C 0.166 174.943 174.900 -0.205 0.000 0.998 332 G CA 0.111 45.149 45.100 -0.104 0.000 0.621 332 G HN 0.493 nan 8.290 nan 0.000 0.519 333 R N 0.116 120.529 120.500 -0.146 0.000 2.543 333 R HA 0.618 5.053 4.340 0.158 0.000 0.268 333 R C -0.195 175.965 176.300 -0.233 0.000 1.067 333 R CA -0.462 55.565 56.100 -0.122 0.000 1.142 333 R CB 0.371 30.688 30.300 0.028 0.000 1.110 333 R HN 0.512 nan 8.270 nan 0.000 0.549 334 H N -0.243 118.876 119.070 0.083 0.000 2.533 334 H HA 0.483 5.134 4.556 0.157 0.000 0.343 334 H C -0.461 174.944 175.328 0.128 0.000 1.160 334 H CA -0.550 55.554 56.048 0.093 0.000 1.218 334 H CB 1.383 31.185 29.762 0.066 0.000 1.566 334 H HN 0.285 nan 8.280 nan 0.000 0.522 335 I N 2.249 122.985 120.570 0.277 0.000 2.533 335 I HA 0.276 4.541 4.170 0.158 0.000 0.290 335 I C -0.706 175.575 176.117 0.274 0.000 1.056 335 I CA -0.464 60.991 61.300 0.258 0.000 1.057 335 I CB 1.886 40.013 38.000 0.211 0.000 1.240 335 I HN 0.348 nan 8.210 nan 0.000 0.423 336 I N 6.566 127.277 120.570 0.234 0.000 2.312 336 I HA 0.287 4.551 4.170 0.158 0.000 0.290 336 I C -0.696 175.553 176.117 0.220 0.000 1.008 336 I CA -0.564 60.852 61.300 0.192 0.000 1.226 336 I CB 1.434 39.514 38.000 0.134 0.000 1.371 336 I HN 0.309 nan 8.210 nan 0.000 0.468 337 L N 8.319 129.692 121.223 0.249 0.000 2.309 337 L HA 0.569 5.004 4.340 0.158 0.000 0.282 337 L C -0.891 176.074 176.870 0.159 0.000 1.036 337 L CA -0.190 54.791 54.840 0.235 0.000 0.806 337 L CB 1.210 43.461 42.059 0.321 0.000 1.220 337 L HN 0.413 nan 8.230 nan 0.000 0.429 338 L N 6.059 127.358 121.223 0.127 0.000 2.317 338 L HA 0.569 5.003 4.340 0.158 0.000 0.281 338 L C 1.147 178.038 176.870 0.035 0.000 1.024 338 L CA -0.655 54.225 54.840 0.068 0.000 0.810 338 L CB 1.511 43.612 42.059 0.070 0.000 1.240 338 L HN 0.910 nan 8.230 nan 0.000 0.427 339 A N 3.068 125.850 122.820 -0.063 0.000 2.774 339 A HA -0.247 4.168 4.320 0.158 0.000 0.290 339 A C 1.026 178.581 177.584 -0.049 0.000 1.484 339 A CA 1.032 52.950 52.037 -0.198 0.000 0.863 339 A CB -1.442 17.502 19.000 -0.093 0.000 0.989 339 A HN 0.839 nan 8.150 nan 0.000 0.554 340 K N -3.649 116.774 120.400 0.039 0.000 3.035 340 K HA -0.273 4.142 4.320 0.158 0.000 0.262 340 K C 1.408 178.111 176.600 0.170 0.000 1.024 340 K CA 1.649 58.029 56.287 0.156 0.000 0.748 340 K CB -2.314 30.336 32.500 0.251 0.000 1.247 340 K HN 2.442 nan 8.250 nan 0.000 0.482 341 G N -0.726 108.161 108.800 0.144 0.000 2.179 341 G HA2 -0.365 3.690 3.960 0.158 0.000 0.260 341 G HA3 -0.365 3.690 3.960 0.158 0.000 0.260 341 G C 0.229 175.212 174.900 0.139 0.000 0.977 341 G CA 0.677 45.862 45.100 0.142 0.000 0.641 341 G HN 0.366 nan 8.290 nan 0.000 0.533 342 R N -0.068 120.535 120.500 0.170 0.000 2.615 342 R HA 0.576 5.011 4.340 0.158 0.000 0.270 342 R C 0.884 177.247 176.300 0.105 0.000 1.081 342 R CA -0.708 55.489 56.100 0.162 0.000 1.154 342 R CB 0.126 30.617 30.300 0.319 0.000 1.063 342 R HN 0.365 nan 8.270 nan 0.000 0.519 343 L N 1.267 122.518 121.223 0.047 0.000 2.771 343 L HA -0.063 4.372 4.340 0.158 0.000 0.278 343 L C 1.365 178.246 176.870 0.019 0.000 1.175 343 L CA 0.440 55.286 54.840 0.011 0.000 0.973 343 L CB -0.935 41.093 42.059 -0.052 0.000 1.286 343 L HN 0.463 nan 8.230 nan 0.000 0.481 344 V N 3.677 123.611 119.914 0.033 0.000 2.515 344 V HA -0.230 3.984 4.120 0.158 0.000 0.250 344 V C 2.264 178.372 176.094 0.024 0.000 1.058 344 V CA 2.000 64.322 62.300 0.037 0.000 1.064 344 V CB -0.484 31.373 31.823 0.056 0.000 0.675 344 V HN 1.181 nan 8.190 nan 0.000 0.461 345 N N 0.507 119.214 118.700 0.011 0.000 2.188 345 N HA -0.171 4.664 4.740 0.158 0.000 0.184 345 N C 1.620 177.118 175.510 -0.019 0.000 1.018 345 N CA 2.090 55.146 53.050 0.010 0.000 0.858 345 N CB -0.652 37.850 38.487 0.024 0.000 0.989 345 N HN 0.508 nan 8.380 nan 0.000 0.426 346 L N -0.440 120.742 121.223 -0.067 0.000 2.354 346 L HA 0.276 4.711 4.340 0.158 0.000 0.212 346 L C 2.534 179.407 176.870 0.006 0.000 1.091 346 L CA 0.721 55.513 54.840 -0.079 0.000 0.828 346 L CB -0.281 41.634 42.059 -0.239 0.000 0.973 346 L HN 0.291 nan 8.230 nan 0.000 0.461 347 G N -1.394 107.423 108.800 0.028 0.000 2.408 347 G HA2 -0.165 3.890 3.960 0.158 0.000 0.215 347 G HA3 -0.165 3.890 3.960 0.158 0.000 0.215 347 G C 1.333 176.240 174.900 0.011 0.000 1.156 347 G CA 0.899 46.035 45.100 0.060 0.000 0.793 347 G HN 0.410 nan 8.290 nan 0.000 0.535 348 C N -0.695 118.613 119.300 0.012 0.000 3.188 348 C HA 0.766 5.321 4.460 0.158 0.000 0.315 348 C C 1.567 176.578 174.990 0.035 0.000 1.285 348 C CA 0.094 59.119 59.018 0.012 0.000 1.729 348 C CB -0.221 27.526 27.740 0.012 0.000 2.257 348 C HN 0.594 nan 8.230 nan 0.000 0.645 349 A N -0.030 122.813 122.820 0.039 0.000 3.988 349 A HA 0.644 5.059 4.320 0.158 0.000 0.178 349 A C 0.703 178.315 177.584 0.046 0.000 0.740 349 A CA 0.198 52.265 52.037 0.051 0.000 0.806 349 A CB -0.274 18.761 19.000 0.058 0.000 1.517 349 A HN 0.065 nan 8.150 nan 0.000 0.811 350 S N -0.207 115.521 115.700 0.048 0.000 2.554 350 S HA 0.477 5.041 4.470 0.158 0.000 0.226 350 S C 0.851 175.463 174.600 0.021 0.000 0.980 350 S CA 0.596 58.819 58.200 0.039 0.000 0.939 350 S CB -0.236 62.996 63.200 0.052 0.000 0.832 350 S HN 2.096 nan 8.310 nan 0.000 0.486 351 G N 1.905 110.708 108.800 0.005 0.000 2.645 351 G HA2 -0.236 3.819 3.960 0.158 0.000 0.246 351 G HA3 -0.236 3.819 3.960 0.158 0.000 0.246 351 G C -0.727 174.223 174.900 0.083 0.000 1.322 351 G CA -0.567 44.512 45.100 -0.035 0.000 0.898 351 G HN 0.447 nan 8.290 nan 0.000 0.573 352 H N 1.811 120.869 119.070 -0.020 0.000 2.871 352 H HA 0.403 5.127 4.556 0.280 0.000 0.355 352 H C -1.476 173.852 175.328 0.000 0.000 1.092 352 H CA -0.487 55.554 56.048 -0.011 0.000 1.420 352 H CB 0.014 29.752 29.762 -0.042 0.000 1.400 352 H HN 0.402 nan 8.280 nan 0.000 0.604 353 P HA 0.056 nan 4.420 nan 0.000 0.272 353 P C 0.772 178.129 177.300 0.095 0.000 1.230 353 P CA -0.204 62.961 63.100 0.109 0.000 0.788 353 P CB 0.730 32.495 31.700 0.109 0.000 0.949 354 S N 0.438 116.194 115.700 0.093 0.000 2.381 354 S HA -0.244 4.321 4.470 0.158 0.000 0.230 354 S C 1.517 176.168 174.600 0.084 0.000 1.052 354 S CA 1.542 59.790 58.200 0.080 0.000 1.068 354 S CB -1.132 62.124 63.200 0.092 0.000 0.918 354 S HN 0.542 nan 8.310 nan 0.000 0.448 355 F N 1.598 121.543 119.950 -0.008 0.000 2.095 355 F HA -0.131 4.493 4.527 0.161 0.000 0.298 355 F C 2.413 178.186 175.800 -0.045 0.000 1.104 355 F CA 1.326 59.319 58.000 -0.012 0.000 1.232 355 F CB -0.750 38.257 39.000 0.012 0.000 0.987 355 F HN 0.045 nan 8.300 nan 0.000 0.475 356 V N 0.483 120.363 119.914 -0.056 0.000 2.358 356 V HA -0.277 3.938 4.120 0.158 0.000 0.246 356 V C 2.315 178.267 176.094 -0.238 0.000 1.047 356 V CA 1.840 64.031 62.300 -0.182 0.000 1.035 356 V CB -0.297 31.495 31.823 -0.052 0.000 0.658 356 V HN 0.326 nan 8.190 nan 0.000 0.452 357 M N -0.321 119.158 119.600 -0.201 0.000 2.267 357 M HA -0.134 4.440 4.480 0.158 0.000 0.263 357 M C 2.457 178.527 176.300 -0.382 0.000 1.063 357 M CA 2.037 57.092 55.300 -0.409 0.000 1.090 357 M CB -1.876 30.462 32.600 -0.435 0.000 1.392 357 M HN 0.501 nan 8.290 nan 0.000 0.422 358 S N 0.671 116.254 115.700 -0.195 0.000 2.370 358 S HA -0.163 4.402 4.470 0.158 0.000 0.226 358 S C 1.763 176.347 174.600 -0.026 0.000 1.033 358 S CA 1.530 59.719 58.200 -0.019 0.000 1.011 358 S CB -0.099 63.143 63.200 0.069 0.000 0.852 358 S HN 0.461 nan 8.310 nan 0.000 0.457 359 N N 1.158 119.669 118.700 -0.316 0.000 2.025 359 N HA -0.085 4.750 4.740 0.158 0.000 0.194 359 N C 2.037 177.502 175.510 -0.074 0.000 1.044 359 N CA 1.648 54.521 53.050 -0.294 0.000 0.851 359 N CB -1.118 37.141 38.487 -0.382 0.000 1.036 359 N HN 0.466 nan 8.380 nan 0.000 0.422 360 S N -0.366 115.274 115.700 -0.101 0.000 2.383 360 S HA -0.068 4.497 4.470 0.158 0.000 0.229 360 S C 1.697 176.422 174.600 0.208 0.000 1.030 360 S CA 0.885 59.086 58.200 0.001 0.000 1.002 360 S CB -0.284 62.859 63.200 -0.095 0.000 0.829 360 S HN 0.207 nan 8.310 nan 0.000 0.467 361 F N 1.829 121.802 119.950 0.039 0.000 2.335 361 F HA 0.162 4.768 4.527 0.131 0.000 0.296 361 F C 2.739 178.572 175.800 0.055 0.000 1.091 361 F CA 0.817 58.848 58.000 0.052 0.000 1.399 361 F CB -1.577 37.451 39.000 0.047 0.000 1.067 361 F HN 0.195 nan 8.300 nan 0.000 0.520 362 T N 0.322 115.027 114.554 0.251 0.000 2.720 362 T HA -0.184 4.261 4.350 0.158 0.000 0.268 362 T C 1.877 176.668 174.700 0.152 0.000 1.037 362 T CA 1.500 63.708 62.100 0.180 0.000 1.144 362 T CB -0.249 68.730 68.868 0.186 0.000 0.864 362 T HN 0.152 nan 8.240 nan 0.000 0.444 363 N N 0.817 119.604 118.700 0.144 0.000 2.120 363 N HA -0.082 4.753 4.740 0.158 0.000 0.188 363 N C 2.055 177.629 175.510 0.107 0.000 1.024 363 N CA 0.883 54.003 53.050 0.117 0.000 0.852 363 N CB -0.423 38.126 38.487 0.103 0.000 1.003 363 N HN 0.239 nan 8.380 nan 0.000 0.424 364 Q N 1.118 121.002 119.800 0.140 0.000 2.045 364 Q HA -0.069 4.366 4.340 0.158 0.000 0.206 364 Q C 2.138 178.172 176.000 0.056 0.000 0.991 364 Q CA 1.126 56.991 55.803 0.103 0.000 0.851 364 Q CB -0.685 28.136 28.738 0.138 0.000 0.911 364 Q HN 0.152 nan 8.270 nan 0.000 0.418 365 V N 0.320 120.272 119.914 0.064 0.000 2.287 365 V HA -0.268 3.946 4.120 0.158 0.000 0.248 365 V C 2.327 178.433 176.094 0.020 0.000 1.053 365 V CA 1.770 64.091 62.300 0.035 0.000 1.027 365 V CB -0.615 31.242 31.823 0.056 0.000 0.646 365 V HN 0.338 nan 8.190 nan 0.000 0.447 366 L N -0.022 121.230 121.223 0.048 0.000 2.083 366 L HA -0.146 4.289 4.340 0.158 0.000 0.209 366 L C 2.714 179.589 176.870 0.009 0.000 1.083 366 L CA 1.469 56.329 54.840 0.033 0.000 0.752 366 L CB -0.797 41.309 42.059 0.080 0.000 0.899 366 L HN 0.367 nan 8.230 nan 0.000 0.433 367 A N -0.756 122.071 122.820 0.012 0.000 1.902 367 A HA -0.201 4.214 4.320 0.158 0.000 0.217 367 A C 2.278 179.835 177.584 -0.044 0.000 1.181 367 A CA 1.200 53.222 52.037 -0.025 0.000 0.623 367 A CB -0.323 18.664 19.000 -0.021 0.000 0.818 367 A HN 0.368 nan 8.150 nan 0.000 0.443 368 Q N -0.222 119.566 119.800 -0.020 0.000 2.084 368 Q HA -0.109 4.325 4.340 0.158 0.000 0.202 368 Q C 2.174 178.190 176.000 0.027 0.000 0.978 368 Q CA 1.413 57.212 55.803 -0.007 0.000 0.844 368 Q CB -0.437 28.288 28.738 -0.021 0.000 0.898 368 Q HN 0.779 nan 8.270 nan 0.000 0.426 369 I N 0.717 121.281 120.570 -0.011 0.000 2.127 369 I HA -0.292 3.973 4.170 0.158 0.000 0.241 369 I C 2.466 178.600 176.117 0.028 0.000 1.075 369 I CA 1.455 62.747 61.300 -0.013 0.000 1.334 369 I CB -0.282 37.622 38.000 -0.160 0.000 1.040 369 I HN 0.195 nan 8.210 nan 0.000 0.405 370 E N 1.468 121.668 120.200 0.000 0.000 2.085 370 E HA -0.205 4.240 4.350 0.158 0.000 0.194 370 E C 2.084 178.707 176.600 0.037 0.000 0.994 370 E CA 1.540 57.956 56.400 0.027 0.000 0.801 370 E CB -0.274 29.440 29.700 0.023 0.000 0.743 370 E HN 0.426 nan 8.360 nan 0.000 0.453 371 L N -0.411 120.772 121.223 -0.067 0.000 2.072 371 L HA -0.059 4.376 4.340 0.158 0.000 0.205 371 L C 2.507 179.426 176.870 0.083 0.000 1.079 371 L CA 1.232 56.026 54.840 -0.077 0.000 0.752 371 L CB -0.645 41.325 42.059 -0.147 0.000 0.906 371 L HN 0.377 nan 8.230 nan 0.000 0.436 372 W N 1.126 122.386 121.300 -0.066 0.000 2.379 372 W HA -0.216 4.539 4.660 0.158 0.000 0.307 372 W C 2.492 178.939 176.519 -0.119 0.000 1.200 372 W CA 1.765 59.060 57.345 -0.082 0.000 1.297 372 W CB -0.102 29.315 29.460 -0.071 0.000 1.140 372 W HN 0.325 nan 8.180 nan 0.000 0.507 373 S N -0.193 115.455 115.700 -0.088 0.000 2.607 373 S HA -0.042 4.523 4.470 0.158 0.000 0.224 373 S C 0.782 175.261 174.600 -0.201 0.000 0.969 373 S CA 0.503 58.590 58.200 -0.190 0.000 0.927 373 S CB -0.539 62.635 63.200 -0.043 0.000 0.772 373 S HN 0.244 nan 8.310 nan 0.000 0.533 374 N N 1.428 120.038 118.700 -0.149 0.000 2.351 374 N HA 0.156 4.991 4.740 0.158 0.000 0.254 374 N C 1.164 176.581 175.510 -0.154 0.000 1.241 374 N CA -0.052 52.928 53.050 -0.117 0.000 0.883 374 N CB 0.616 39.105 38.487 0.003 0.000 1.202 374 N HN 0.666 nan 8.380 nan 0.000 0.512 375 R N -0.155 120.138 120.500 -0.344 0.000 2.152 375 R HA 0.016 4.450 4.340 0.158 0.000 0.232 375 R C -0.218 175.877 176.300 -0.343 0.000 1.117 375 R CA 1.183 57.020 56.100 -0.438 0.000 0.981 375 R CB -0.026 29.613 30.300 -1.101 0.000 0.870 375 R HN -0.115 nan 8.270 nan 0.000 0.451 376 D N -0.143 120.063 120.400 -0.323 0.000 2.462 376 D HA 0.107 4.842 4.640 0.158 0.000 0.221 376 D C 0.277 176.485 176.300 -0.153 0.000 1.173 376 D CA -0.041 53.827 54.000 -0.221 0.000 0.831 376 D CB 0.280 40.935 40.800 -0.243 0.000 1.001 376 D HN 0.339 nan 8.370 nan 0.000 0.499 377 N N 0.081 118.691 118.700 -0.150 0.000 2.388 377 N HA 0.002 4.837 4.740 0.158 0.000 0.176 377 N C 1.340 176.773 175.510 -0.128 0.000 1.062 377 N CA 0.565 53.530 53.050 -0.143 0.000 0.895 377 N CB 1.128 39.510 38.487 -0.175 0.000 1.018 377 N HN 0.169 nan 8.380 nan 0.000 0.456 378 G N 2.201 110.934 108.800 -0.111 0.000 2.155 378 G HA2 -0.348 3.706 3.960 0.158 0.000 0.257 378 G HA3 -0.348 3.706 3.960 0.158 0.000 0.257 378 G C 0.887 175.682 174.900 -0.175 0.000 0.983 378 G CA 1.072 46.114 45.100 -0.098 0.000 0.676 378 G HN 0.370 nan 8.290 nan 0.000 0.528 379 K N -0.723 119.500 120.400 -0.295 0.000 2.103 379 K HA 0.092 4.507 4.320 0.158 0.000 0.204 379 K C 0.239 176.298 176.600 -0.901 0.000 1.052 379 K CA 0.845 56.773 56.287 -0.600 0.000 0.945 379 K CB 0.005 32.062 32.500 -0.739 0.000 0.722 379 K HN 0.480 nan 8.250 nan 0.000 0.443 380 Y N 1.967 122.127 120.300 -0.233 0.000 2.787 380 Y HA 0.319 4.967 4.550 0.163 0.000 0.352 380 Y C -2.341 173.540 175.900 -0.031 0.000 1.027 380 Y CA -2.749 55.222 58.100 -0.215 0.000 1.219 380 Y CB 1.028 39.370 38.460 -0.196 0.000 1.110 380 Y HN 0.092 nan 8.280 nan 0.000 0.614 381 P HA 0.168 nan 4.420 nan 0.000 0.271 381 P C -0.360 177.010 177.300 0.117 0.000 1.218 381 P CA -0.290 62.868 63.100 0.097 0.000 0.780 381 P CB 1.214 32.965 31.700 0.086 0.000 0.901 382 R N 0.622 121.173 120.500 0.085 0.000 2.486 382 R HA 0.596 5.031 4.340 0.158 0.000 0.286 382 R C 1.195 177.521 176.300 0.045 0.000 0.999 382 R CA 0.914 57.053 56.100 0.065 0.000 0.993 382 R CB 0.856 31.190 30.300 0.056 0.000 1.084 382 R HN 0.848 nan 8.270 nan 0.000 0.487 383 G N 2.006 110.825 108.800 0.031 0.000 2.947 383 G HA2 -0.322 3.733 3.960 0.158 0.000 0.251 383 G HA3 -0.322 3.733 3.960 0.158 0.000 0.251 383 G C 0.159 175.072 174.900 0.022 0.000 1.481 383 G CA 0.311 45.423 45.100 0.020 0.000 1.006 383 G HN 0.620 nan 8.290 nan 0.000 0.561 384 D N 0.725 121.139 120.400 0.023 0.000 2.355 384 D HA 0.239 4.973 4.640 0.158 0.000 0.206 384 D C 2.093 178.411 176.300 0.030 0.000 1.010 384 D CA 0.879 54.892 54.000 0.021 0.000 0.875 384 D CB 0.209 41.019 40.800 0.016 0.000 0.966 384 D HN 0.400 nan 8.370 nan 0.000 0.512 385 K N 0.737 121.163 120.400 0.044 0.000 2.404 385 K HA 0.303 4.718 4.320 0.158 0.000 0.194 385 K C 0.430 177.088 176.600 0.096 0.000 1.023 385 K CA -0.188 56.137 56.287 0.062 0.000 1.094 385 K CB 0.623 33.162 32.500 0.065 0.000 0.841 385 K HN 0.018 nan 8.250 nan 0.000 0.523 386 A N 1.790 124.661 122.820 0.085 0.000 2.567 386 A HA 0.302 4.717 4.320 0.158 0.000 0.240 386 A C 0.612 178.236 177.584 0.065 0.000 1.053 386 A CA 0.731 52.834 52.037 0.111 0.000 0.755 386 A CB 0.099 19.138 19.000 0.064 0.000 0.978 386 A HN 0.354 nan 8.150 nan 0.000 0.507 387 G N -0.278 108.580 108.800 0.097 0.000 3.022 387 G HA2 0.577 4.632 3.960 0.158 0.000 0.284 387 G HA3 0.577 4.632 3.960 0.158 0.000 0.284 387 G C -1.255 173.432 174.900 -0.355 0.000 1.375 387 G CA -0.461 44.502 45.100 -0.228 0.000 0.902 387 G HN 0.976 nan 8.290 nan 0.000 0.538 388 V N 0.397 119.927 119.914 -0.640 0.000 2.448 388 V HA 0.666 4.881 4.120 0.158 0.000 0.295 388 V C -1.056 174.627 176.094 -0.684 0.000 1.025 388 V CA -0.370 61.592 62.300 -0.563 0.000 0.859 388 V CB 0.794 32.159 31.823 -0.763 0.000 0.988 388 V HN 0.505 nan 8.190 nan 0.000 0.431 389 F N 3.121 122.967 119.950 -0.175 0.000 2.631 389 F HA 0.723 5.343 4.527 0.155 0.000 0.328 389 F C -0.345 175.312 175.800 -0.239 0.000 1.067 389 F CA -0.834 57.131 58.000 -0.059 0.000 0.969 389 F CB 1.674 40.788 39.000 0.191 0.000 1.332 389 F HN 0.262 nan 8.300 nan 0.000 0.490 390 F N 1.003 121.129 119.950 0.295 0.000 2.470 390 F HA 0.537 5.158 4.527 0.156 0.000 0.329 390 F C -0.004 175.898 175.800 0.169 0.000 1.072 390 F CA -0.935 57.171 58.000 0.176 0.000 0.989 390 F CB 0.961 40.039 39.000 0.130 0.000 1.193 390 F HN 0.066 nan 8.300 nan 0.000 0.481 391 L N 3.106 124.507 121.223 0.296 0.000 2.506 391 L HA 0.118 4.552 4.340 0.158 0.000 0.281 391 L C -1.999 174.991 176.870 0.200 0.000 1.228 391 L CA -1.588 53.372 54.840 0.200 0.000 0.850 391 L CB -0.047 42.099 42.059 0.146 0.000 1.110 391 L HN 0.339 nan 8.230 nan 0.000 0.496 392 P HA 0.009 nan 4.420 nan 0.000 0.264 392 P C 0.345 177.701 177.300 0.092 0.000 1.183 392 P CA 0.195 63.367 63.100 0.119 0.000 0.763 392 P CB 0.543 32.300 31.700 0.095 0.000 0.807 393 K N 2.465 122.905 120.400 0.067 0.000 2.280 393 K HA -0.078 4.336 4.320 0.158 0.000 0.202 393 K C 1.936 178.558 176.600 0.037 0.000 1.047 393 K CA 1.830 58.140 56.287 0.039 0.000 0.942 393 K CB -1.305 31.200 32.500 0.009 0.000 0.739 393 K HN 0.571 nan 8.250 nan 0.000 0.457 394 A N 0.573 123.419 122.820 0.043 0.000 2.121 394 A HA 0.141 4.555 4.320 0.158 0.000 0.218 394 A C 2.235 179.850 177.584 0.051 0.000 1.154 394 A CA 1.053 53.115 52.037 0.042 0.000 0.679 394 A CB -0.246 18.779 19.000 0.041 0.000 0.795 394 A HN 0.454 nan 8.150 nan 0.000 0.458 395 L N -0.673 120.588 121.223 0.064 0.000 2.291 395 L HA -0.123 4.312 4.340 0.158 0.000 0.214 395 L C 1.614 178.525 176.870 0.069 0.000 1.120 395 L CA 0.878 55.763 54.840 0.075 0.000 0.799 395 L CB -0.520 41.593 42.059 0.090 0.000 0.925 395 L HN 0.275 nan 8.230 nan 0.000 0.446 396 D N 0.272 120.705 120.400 0.054 0.000 2.117 396 D HA -0.176 4.558 4.640 0.158 0.000 0.198 396 D C 2.038 178.361 176.300 0.039 0.000 0.982 396 D CA 1.058 55.082 54.000 0.040 0.000 0.828 396 D CB -0.015 40.796 40.800 0.018 0.000 0.967 396 D HN 0.307 nan 8.370 nan 0.000 0.464 397 E N 0.476 120.698 120.200 0.037 0.000 2.110 397 E HA -0.185 4.260 4.350 0.158 0.000 0.193 397 E C 1.947 178.578 176.600 0.051 0.000 0.988 397 E CA 0.755 57.178 56.400 0.039 0.000 0.804 397 E CB 0.034 29.753 29.700 0.032 0.000 0.745 397 E HN 0.202 nan 8.360 nan 0.000 0.458 398 K N 0.989 121.423 120.400 0.055 0.000 2.002 398 K HA -0.166 4.249 4.320 0.158 0.000 0.209 398 K C 2.130 178.775 176.600 0.075 0.000 1.048 398 K CA 1.449 57.771 56.287 0.059 0.000 0.930 398 K CB -0.105 32.435 32.500 0.067 0.000 0.714 398 K HN -0.027 nan 8.250 nan 0.000 0.438 399 V N 1.598 121.568 119.914 0.094 0.000 2.255 399 V HA -0.289 3.926 4.120 0.158 0.000 0.247 399 V C 2.576 178.797 176.094 0.211 0.000 1.051 399 V CA 2.108 64.492 62.300 0.141 0.000 1.018 399 V CB -0.958 30.936 31.823 0.118 0.000 0.641 399 V HN 0.549 nan 8.190 nan 0.000 0.445 400 A N 0.137 123.037 122.820 0.133 0.000 1.873 400 A HA -0.225 4.190 4.320 0.158 0.000 0.218 400 A C 2.451 180.132 177.584 0.163 0.000 1.193 400 A CA 2.599 54.713 52.037 0.129 0.000 0.629 400 A CB -1.064 17.975 19.000 0.066 0.000 0.826 400 A HN 0.646 nan 8.150 nan 0.000 0.447 401 A N -0.441 122.443 122.820 0.107 0.000 1.948 401 A HA -0.095 4.320 4.320 0.158 0.000 0.220 401 A C 2.072 179.698 177.584 0.070 0.000 1.177 401 A CA 1.593 53.679 52.037 0.081 0.000 0.636 401 A CB -0.675 18.355 19.000 0.050 0.000 0.815 401 A HN 0.514 nan 8.150 nan 0.000 0.449 402 L N -1.640 119.610 121.223 0.044 0.000 2.450 402 L HA -0.152 4.283 4.340 0.158 0.000 0.224 402 L C 1.780 178.527 176.870 -0.205 0.000 1.149 402 L CA 1.019 55.802 54.840 -0.096 0.000 0.816 402 L CB -0.416 41.535 42.059 -0.181 0.000 0.932 402 L HN 0.513 nan 8.230 nan 0.000 0.449 403 H N -1.947 117.163 119.070 0.066 0.000 2.705 403 H HA 0.141 4.794 4.556 0.161 0.000 0.269 403 H C 1.946 177.432 175.328 0.263 0.000 0.998 403 H CA -0.046 56.091 56.048 0.150 0.000 1.193 403 H CB 0.392 30.152 29.762 -0.004 0.000 1.485 403 H HN 0.124 nan 8.280 nan 0.000 0.521 404 L N -0.086 121.282 121.223 0.241 0.000 2.056 404 L HA -0.090 4.345 4.340 0.158 0.000 0.207 404 L C 2.599 179.554 176.870 0.142 0.000 1.078 404 L CA 1.050 55.998 54.840 0.179 0.000 0.749 404 L CB -0.440 41.687 42.059 0.113 0.000 0.901 404 L HN 0.347 nan 8.230 nan 0.000 0.433 405 A N -0.350 122.543 122.820 0.122 0.000 1.908 405 A HA -0.314 4.100 4.320 0.158 0.000 0.218 405 A C 2.104 179.752 177.584 0.107 0.000 1.181 405 A CA 2.033 54.124 52.037 0.089 0.000 0.627 405 A CB -0.905 18.138 19.000 0.072 0.000 0.818 405 A HN 0.485 nan 8.150 nan 0.000 0.445 406 H N 0.038 119.156 119.070 0.080 0.000 2.390 406 H HA -0.105 4.547 4.556 0.160 0.000 0.298 406 H C 1.751 177.050 175.328 -0.048 0.000 1.106 406 H CA 2.315 58.389 56.048 0.043 0.000 1.297 406 H CB -0.040 29.810 29.762 0.145 0.000 1.375 406 H HN 0.363 nan 8.280 nan 0.000 0.509 407 V N -3.300 116.606 119.914 -0.012 0.000 3.647 407 V HA 0.393 4.607 4.120 0.158 0.000 0.279 407 V C 1.630 177.679 176.094 -0.075 0.000 1.314 407 V CA 0.653 62.884 62.300 -0.115 0.000 1.125 407 V CB -0.183 31.591 31.823 -0.082 0.000 0.907 407 V HN 0.621 nan 8.190 nan 0.000 0.434 408 G N 0.257 109.033 108.800 -0.039 0.000 2.147 408 G HA2 -0.102 3.952 3.960 0.158 0.000 0.244 408 G HA3 -0.102 3.952 3.960 0.158 0.000 0.244 408 G C 0.315 175.211 174.900 -0.007 0.000 1.005 408 G CA 0.244 45.327 45.100 -0.029 0.000 0.713 408 G HN 1.736 nan 8.290 nan 0.000 0.515 409 A N 0.054 122.883 122.820 0.016 0.000 2.404 409 A HA 0.627 5.042 4.320 0.158 0.000 0.273 409 A C 0.538 178.138 177.584 0.027 0.000 1.144 409 A CA 0.203 52.255 52.037 0.024 0.000 0.806 409 A CB 0.363 19.390 19.000 0.045 0.000 1.080 409 A HN 0.401 nan 8.150 nan 0.000 0.509 410 K N 2.563 122.974 120.400 0.018 0.000 2.339 410 K HA 0.396 4.811 4.320 0.158 0.000 0.264 410 K C -1.169 175.443 176.600 0.019 0.000 0.986 410 K CA -0.634 55.663 56.287 0.017 0.000 0.866 410 K CB 1.542 34.048 32.500 0.010 0.000 1.103 410 K HN 0.534 nan 8.250 nan 0.000 0.441 411 L N 2.474 123.711 121.223 0.022 0.000 2.349 411 L HA 0.173 4.608 4.340 0.158 0.000 0.275 411 L C 0.056 176.936 176.870 0.017 0.000 1.115 411 L CA 0.484 55.337 54.840 0.022 0.000 0.820 411 L CB 1.288 43.363 42.059 0.026 0.000 1.135 411 L HN 0.573 nan 8.230 nan 0.000 0.445 412 T N 4.611 119.175 114.554 0.016 0.000 2.907 412 T HA 0.255 4.700 4.350 0.158 0.000 0.298 412 T C 0.023 174.730 174.700 0.013 0.000 1.017 412 T CA -0.548 61.560 62.100 0.013 0.000 1.118 412 T CB 0.421 69.297 68.868 0.013 0.000 0.948 412 T HN 0.265 nan 8.240 nan 0.000 0.531 413 K N 3.147 123.553 120.400 0.011 0.000 2.213 413 K HA 0.360 4.775 4.320 0.158 0.000 0.270 413 K C -0.003 176.602 176.600 0.010 0.000 1.002 413 K CA -0.471 55.823 56.287 0.010 0.000 0.868 413 K CB 1.511 34.016 32.500 0.009 0.000 1.093 413 K HN 0.524 nan 8.250 nan 0.000 0.454 414 L N 2.446 123.675 121.223 0.010 0.000 2.485 414 L HA 0.014 4.449 4.340 0.158 0.000 0.275 414 L C 1.316 178.190 176.870 0.008 0.000 1.207 414 L CA 0.165 55.011 54.840 0.009 0.000 0.855 414 L CB 0.110 42.175 42.059 0.009 0.000 1.114 414 L HN 0.695 nan 8.230 nan 0.000 0.485 415 T N -0.446 114.113 114.554 0.007 0.000 2.868 415 T HA 0.204 4.649 4.350 0.158 0.000 0.292 415 T C -1.753 172.951 174.700 0.006 0.000 1.028 415 T CA -1.668 60.435 62.100 0.006 0.000 1.059 415 T CB 1.142 70.013 68.868 0.005 0.000 0.991 415 T HN 0.364 nan 8.240 nan 0.000 0.531 416 P HA -0.162 nan 4.420 nan 0.000 0.217 416 P C 1.565 178.868 177.300 0.005 0.000 1.158 416 P CA 1.329 64.432 63.100 0.005 0.000 0.887 416 P CB 0.058 31.760 31.700 0.004 0.000 0.792 417 K N -0.366 120.037 120.400 0.005 0.000 2.063 417 K HA -0.223 4.192 4.320 0.158 0.000 0.208 417 K C 2.245 178.848 176.600 0.005 0.000 1.048 417 K CA 1.610 57.900 56.287 0.005 0.000 0.928 417 K CB -0.250 32.253 32.500 0.004 0.000 0.713 417 K HN 0.156 nan 8.250 nan 0.000 0.442 418 Q N -0.521 119.282 119.800 0.006 0.000 2.079 418 Q HA -0.102 4.333 4.340 0.158 0.000 0.200 418 Q C 2.093 178.097 176.000 0.007 0.000 0.974 418 Q CA 1.272 57.079 55.803 0.006 0.000 0.840 418 Q CB -0.095 28.647 28.738 0.007 0.000 0.898 418 Q HN 0.394 nan 8.270 nan 0.000 0.430 419 A N 1.047 123.871 122.820 0.007 0.000 1.908 419 A HA -0.188 4.227 4.320 0.158 0.000 0.218 419 A C 1.343 178.930 177.584 0.006 0.000 1.181 419 A CA 1.151 53.192 52.037 0.007 0.000 0.627 419 A CB -0.270 18.734 19.000 0.007 0.000 0.818 419 A HN 0.332 nan 8.150 nan 0.000 0.445 420 E N 0.000 120.203 120.200 0.005 0.000 2.725 420 E HA 0.000 4.445 4.350 0.158 0.000 0.291 420 E CA 0.000 56.403 56.400 0.005 0.000 0.976 420 E CB 0.000 29.703 29.700 0.004 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440