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 2wil_1_B DATA FIRST_RESID 4 DATA SEQUENCE IIIATKNGKV RGMQLTVFGG TVTAFLGIPY AQPPLGRLRF KKPQSLTKWS DATA SEQUENCE DIWNATKYAN ScCQNIDQSF PGFHGSEMWN PNTDLSEDcL YLNVWIPAPK DATA SEQUENCE PKNATVLIWI YGGGFQTGTS SLHVYDGKFL ARVERVIVVS MNYRVGALGF DATA SEQUENCE LALPGNPEAP GNMGLFDQQL ALQWVQKNIA AFGGNPKSVT LFGESAGAAS DATA SEQUENCE VSLHLLSPGS HSLFTRAILQ SGSFNAPWAV TSLYEARNRT LNLAKLTGcS DATA SEQUENCE RENETEIIKc LRNKDPQEIL LNEAFVVPYG TPLSVNFGPT VDGDFLTDMP DATA SEQUENCE DILLELGQFK KTQILVGVNK DEGTAFLVYG APGFSKDNNS IITRKEFQEG DATA SEQUENCE LKIFFPGVSE FGKESILFHY TDWVXXQRPE NYREALGDVV GDYNFIcPAL DATA SEQUENCE EFTKKFSEWG NNAFFYYFEH RSSKLPWPEW MGVMHGYEIE FVFGLPLERR DATA SEQUENCE DNYTKAEEIL SRSIVKRWAN FAKYGNPQET QNNSTSWPVF KSTEQKYLTL DATA SEQUENCE NTESTRIMTK LRAQQcRFWT SFFPKV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.185 176.117 0.114 0.000 1.063 4 I CA 0.000 61.330 61.300 0.049 0.000 1.566 4 I CB 0.000 38.024 38.000 0.040 0.000 1.214 5 I N 7.666 128.310 120.570 0.123 0.000 2.441 5 I HA 0.509 4.679 4.170 0.001 0.000 0.295 5 I C -0.396 175.782 176.117 0.102 0.000 0.994 5 I CA -0.455 60.939 61.300 0.157 0.000 1.144 5 I CB 1.577 39.644 38.000 0.112 0.000 1.314 5 I HN 0.197 nan 8.210 nan 0.000 0.445 6 I N 4.557 125.180 120.570 0.088 0.000 2.474 6 I HA 0.485 4.655 4.170 0.001 0.000 0.294 6 I C 0.248 176.309 176.117 -0.093 0.000 1.005 6 I CA -0.846 60.335 61.300 -0.198 0.000 1.113 6 I CB 1.786 39.288 38.000 -0.830 0.000 1.289 6 I HN 0.619 nan 8.210 nan 0.000 0.436 7 A N 4.590 127.334 122.820 -0.126 0.000 2.923 7 A HA 0.425 4.746 4.320 0.001 0.000 0.306 7 A C 0.668 178.203 177.584 -0.081 0.000 1.542 7 A CA -0.418 51.581 52.037 -0.063 0.000 1.225 7 A CB -0.538 18.425 19.000 -0.061 0.000 1.147 7 A HN 0.791 nan 8.150 nan 0.000 0.542 8 T N -0.420 114.121 114.554 -0.022 0.000 2.898 8 T HA 0.180 4.530 4.350 0.001 0.000 0.301 8 T C 0.763 175.392 174.700 -0.119 0.000 1.049 8 T CA -0.436 61.654 62.100 -0.016 0.000 1.095 8 T CB 0.567 69.550 68.868 0.191 0.000 0.976 8 T HN 0.386 nan 8.240 nan 0.000 0.539 9 K N 2.370 122.688 120.400 -0.137 0.000 2.640 9 K HA -0.033 4.287 4.320 0.001 0.000 0.193 9 K C 0.988 177.480 176.600 -0.181 0.000 1.036 9 K CA 0.751 56.951 56.287 -0.145 0.000 0.962 9 K CB -0.622 31.798 32.500 -0.134 0.000 0.791 9 K HN 0.716 nan 8.250 nan 0.000 0.491 10 N N -0.898 117.640 118.700 -0.269 0.000 2.382 10 N HA 0.071 4.811 4.740 0.001 0.000 0.200 10 N C 0.338 175.161 175.510 -1.144 0.000 1.122 10 N CA 0.289 53.029 53.050 -0.517 0.000 0.870 10 N CB 1.246 39.516 38.487 -0.363 0.000 1.176 10 N HN 0.204 nan 8.380 nan 0.000 0.474 11 G N 0.097 108.303 108.800 -0.990 0.000 2.324 11 G HA2 0.166 4.127 3.960 0.001 0.000 0.293 11 G HA3 0.166 4.127 3.960 0.001 0.000 0.293 11 G C -1.904 172.945 174.900 -0.085 0.000 1.297 11 G CA -0.877 43.646 45.100 -0.961 0.000 0.853 11 G HN -0.078 nan 8.290 nan 0.000 0.535 12 K N -0.870 119.720 120.400 0.316 0.000 2.087 12 K HA 0.739 5.060 4.320 0.001 0.000 0.255 12 K C -0.066 176.924 176.600 0.650 0.000 0.988 12 K CA -0.495 56.025 56.287 0.389 0.000 0.915 12 K CB 2.036 34.696 32.500 0.265 0.000 1.043 12 K HN 1.267 nan 8.250 nan 0.000 0.457 13 V N -1.334 118.890 119.914 0.517 0.000 2.711 13 V HA 0.523 4.643 4.120 0.001 0.000 0.304 13 V C -0.966 175.441 176.094 0.521 0.000 1.097 13 V CA -1.067 61.590 62.300 0.595 0.000 0.906 13 V CB 1.664 33.904 31.823 0.694 0.000 1.015 13 V HN 0.752 nan 8.190 nan 0.000 0.427 14 R N 3.058 123.772 120.500 0.357 0.000 2.308 14 R HA 0.712 5.052 4.340 0.001 0.000 0.305 14 R C 0.624 176.887 176.300 -0.062 0.000 1.053 14 R CA 0.408 56.603 56.100 0.158 0.000 0.957 14 R CB 1.347 31.685 30.300 0.063 0.000 1.022 14 R HN 1.176 nan 8.270 nan 0.000 0.461 15 G N 3.241 111.767 108.800 -0.457 0.000 2.531 15 G HA2 0.455 4.415 3.960 0.001 0.000 0.253 15 G HA3 0.455 4.415 3.960 0.001 0.000 0.253 15 G C -0.438 174.151 174.900 -0.519 0.000 1.439 15 G CA -0.603 43.812 45.100 -1.142 0.000 1.056 15 G HN 0.684 nan 8.290 nan 0.000 0.555 16 M N -1.299 118.026 119.600 -0.459 0.000 2.307 16 M HA 0.379 4.859 4.480 0.001 0.000 0.279 16 M C -1.502 174.689 176.300 -0.182 0.000 1.080 16 M CA -0.976 54.174 55.300 -0.250 0.000 0.964 16 M CB 2.245 34.715 32.600 -0.216 0.000 1.825 16 M HN 0.266 nan 8.290 nan 0.000 0.489 17 Q N 3.712 123.444 119.800 -0.114 0.000 2.392 17 Q HA 0.664 5.004 4.340 0.001 0.000 0.262 17 Q C -0.970 174.994 176.000 -0.061 0.000 1.003 17 Q CA 0.205 55.970 55.803 -0.064 0.000 0.888 17 Q CB 1.349 30.064 28.738 -0.040 0.000 1.260 17 Q HN 0.823 nan 8.270 nan 0.000 0.435 18 L N 0.266 121.465 121.223 -0.040 0.000 2.409 18 L HA 0.444 4.785 4.340 0.001 0.000 0.262 18 L C -0.109 176.730 176.870 -0.052 0.000 0.992 18 L CA -0.903 53.906 54.840 -0.053 0.000 0.817 18 L CB 2.180 44.207 42.059 -0.054 0.000 1.350 18 L HN 0.368 nan 8.230 nan 0.000 0.411 19 T N 1.823 116.337 114.554 -0.068 0.000 2.817 19 T HA 0.520 4.870 4.350 0.001 0.000 0.293 19 T C -0.350 174.271 174.700 -0.132 0.000 0.964 19 T CA -0.235 61.824 62.100 -0.069 0.000 1.085 19 T CB 0.947 69.781 68.868 -0.057 0.000 0.921 19 T HN 0.305 nan 8.240 nan 0.000 0.502 20 V N 4.317 124.160 119.914 -0.118 0.000 2.509 20 V HA 0.352 4.473 4.120 0.001 0.000 0.289 20 V C -0.402 175.635 176.094 -0.094 0.000 1.026 20 V CA -1.147 61.000 62.300 -0.256 0.000 0.872 20 V CB 0.281 31.964 31.823 -0.233 0.000 1.017 20 V HN 1.030 nan 8.190 nan 0.000 0.436 21 F N 2.713 122.706 119.950 0.072 0.000 2.866 21 F HA -0.186 4.342 4.527 0.001 0.000 0.254 21 F C 1.585 177.410 175.800 0.043 0.000 1.009 21 F CA 0.933 58.971 58.000 0.063 0.000 0.907 21 F CB -1.075 37.968 39.000 0.072 0.000 0.859 21 F HN 1.090 nan 8.300 nan 0.000 0.842 22 G N 0.382 109.265 108.800 0.139 0.000 2.371 22 G HA2 0.186 4.146 3.960 0.001 0.000 0.299 22 G HA3 0.186 4.146 3.960 0.001 0.000 0.299 22 G C 0.403 175.359 174.900 0.092 0.000 1.014 22 G CA 0.363 45.520 45.100 0.094 0.000 1.097 22 G HN 1.643 nan 8.290 nan 0.000 0.512 23 G N -1.671 107.175 108.800 0.076 0.000 2.660 23 G HA2 0.807 4.767 3.960 0.001 0.000 0.290 23 G HA3 0.807 4.767 3.960 0.001 0.000 0.290 23 G C -0.711 174.215 174.900 0.044 0.000 1.432 23 G CA 0.227 45.371 45.100 0.072 0.000 0.807 23 G HN 0.681 nan 8.290 nan 0.000 0.485 24 T N -0.175 114.409 114.554 0.049 0.000 2.859 24 T HA 0.680 5.031 4.350 0.001 0.000 0.281 24 T C -0.609 174.128 174.700 0.062 0.000 1.005 24 T CA -0.398 61.725 62.100 0.039 0.000 1.025 24 T CB 1.807 70.697 68.868 0.037 0.000 0.977 24 T HN 0.482 nan 8.240 nan 0.000 0.458 25 V N 2.369 122.319 119.914 0.059 0.000 2.760 25 V HA 0.437 4.558 4.120 0.001 0.000 0.309 25 V C -0.089 176.070 176.094 0.108 0.000 1.077 25 V CA -0.923 61.444 62.300 0.111 0.000 0.910 25 V CB 2.496 34.398 31.823 0.131 0.000 1.008 25 V HN 1.004 nan 8.190 nan 0.000 0.424 26 T N 3.954 118.602 114.554 0.156 0.000 2.771 26 T HA 0.649 4.999 4.350 0.001 0.000 0.291 26 T C 0.080 174.853 174.700 0.122 0.000 0.954 26 T CA -0.146 62.017 62.100 0.106 0.000 1.045 26 T CB 1.296 70.291 68.868 0.213 0.000 0.917 26 T HN 0.936 nan 8.240 nan 0.000 0.484 27 A N 3.056 125.807 122.820 -0.115 0.000 2.288 27 A HA 0.722 5.042 4.320 0.001 0.000 0.320 27 A C -0.712 176.630 177.584 -0.403 0.000 1.217 27 A CA -0.692 51.191 52.037 -0.258 0.000 0.840 27 A CB 0.190 19.004 19.000 -0.311 0.000 1.179 27 A HN 0.769 nan 8.150 nan 0.000 0.504 28 F N 3.550 123.352 119.950 -0.247 0.000 2.334 28 F HA 0.317 4.844 4.527 0.001 0.000 0.343 28 F C 0.049 175.697 175.800 -0.254 0.000 1.136 28 F CA -0.400 57.527 58.000 -0.122 0.000 1.237 28 F CB 0.593 39.645 39.000 0.087 0.000 1.525 28 F HN 0.377 nan 8.300 nan 0.000 0.528 29 L N 1.844 122.944 121.223 -0.205 0.000 2.380 29 L HA 0.487 4.828 4.340 0.001 0.000 0.273 29 L C 1.213 178.064 176.870 -0.030 0.000 1.138 29 L CA -0.237 54.465 54.840 -0.231 0.000 0.832 29 L CB 0.608 42.403 42.059 -0.439 0.000 1.124 29 L HN 0.815 nan 8.230 nan 0.000 0.454 30 G N 3.266 112.083 108.800 0.027 0.000 2.132 30 G HA2 -0.251 3.710 3.960 0.001 0.000 0.234 30 G HA3 -0.251 3.710 3.960 0.001 0.000 0.234 30 G C 0.098 175.041 174.900 0.071 0.000 0.989 30 G CA -0.488 44.655 45.100 0.072 0.000 0.676 30 G HN 0.543 nan 8.290 nan 0.000 0.522 31 I N 2.797 123.338 120.570 -0.048 0.000 2.587 31 I HA 0.163 4.334 4.170 0.001 0.000 0.284 31 I C -1.209 174.761 176.117 -0.245 0.000 1.134 31 I CA -1.551 59.564 61.300 -0.309 0.000 1.410 31 I CB 0.529 38.346 38.000 -0.304 0.000 1.392 31 I HN -0.005 nan 8.210 nan 0.000 0.545 32 P HA -0.019 nan 4.420 nan 0.000 0.271 32 P C -0.676 176.387 177.300 -0.394 0.000 1.216 32 P CA 0.263 63.035 63.100 -0.547 0.000 0.776 32 P CB 0.448 31.757 31.700 -0.651 0.000 0.881 33 Y N 1.272 121.313 120.300 -0.432 0.000 2.471 33 Y HA 0.733 5.283 4.550 0.001 0.000 0.249 33 Y C 0.116 175.954 175.900 -0.104 0.000 1.116 33 Y CA -0.562 57.359 58.100 -0.298 0.000 1.240 33 Y CB 0.210 38.424 38.460 -0.411 0.000 1.251 33 Y HN 0.485 nan 8.280 nan 0.000 0.527 34 A N 0.812 123.309 122.820 -0.539 0.000 2.568 34 A HA 0.488 4.808 4.320 0.001 0.000 0.291 34 A C -1.617 175.774 177.584 -0.321 0.000 1.159 34 A CA -0.998 50.848 52.037 -0.317 0.000 0.679 34 A CB 1.172 19.993 19.000 -0.299 0.000 1.285 34 A HN 0.230 nan 8.150 nan 0.000 0.428 35 Q N 0.917 120.610 119.800 -0.179 0.000 2.322 35 Q HA 0.417 4.757 4.340 0.001 0.000 0.256 35 Q C -2.376 173.543 176.000 -0.135 0.000 0.960 35 Q CA -1.801 53.931 55.803 -0.118 0.000 0.934 35 Q CB 0.476 29.187 28.738 -0.044 0.000 1.200 35 Q HN 0.366 nan 8.270 nan 0.000 0.435 36 P HA -0.068 nan 4.420 nan 0.000 0.259 36 P C -2.464 174.777 177.300 -0.099 0.000 1.163 36 P CA -0.445 62.581 63.100 -0.125 0.000 0.760 36 P CB 0.099 31.767 31.700 -0.054 0.000 0.762 37 P HA 0.122 nan 4.420 nan 0.000 0.237 37 P C -0.791 176.441 177.300 -0.113 0.000 1.788 37 P CA 0.367 63.402 63.100 -0.109 0.000 1.061 37 P CB 0.066 31.692 31.700 -0.124 0.000 1.967 38 L N 0.864 122.036 121.223 -0.086 0.000 2.334 38 L HA 0.547 4.887 4.340 0.001 0.000 0.276 38 L C 1.724 178.551 176.870 -0.072 0.000 1.014 38 L CA -0.307 54.484 54.840 -0.081 0.000 0.815 38 L CB 1.280 43.307 42.059 -0.053 0.000 1.268 38 L HN 0.358 nan 8.230 nan 0.000 0.428 39 G N 2.621 111.372 108.800 -0.081 0.000 3.133 39 G HA2 -0.437 3.524 3.960 0.001 0.000 0.357 39 G HA3 -0.437 3.524 3.960 0.001 0.000 0.357 39 G C 1.181 176.051 174.900 -0.050 0.000 1.229 39 G CA 1.140 46.205 45.100 -0.059 0.000 1.018 39 G HN 0.829 nan 8.290 nan 0.000 0.635 40 R N 0.817 121.300 120.500 -0.029 0.000 2.189 40 R HA 0.248 4.588 4.340 0.001 0.000 0.223 40 R C 2.513 178.802 176.300 -0.018 0.000 1.092 40 R CA 1.542 57.634 56.100 -0.013 0.000 0.989 40 R CB -0.340 29.957 30.300 -0.006 0.000 0.876 40 R HN 0.505 nan 8.270 nan 0.000 0.457 41 L N 0.775 121.972 121.223 -0.043 0.000 2.585 41 L HA 0.166 4.506 4.340 0.001 0.000 0.226 41 L C 1.212 178.029 176.870 -0.088 0.000 1.113 41 L CA -0.296 54.513 54.840 -0.051 0.000 0.876 41 L CB -0.077 41.948 42.059 -0.056 0.000 1.072 41 L HN 0.112 nan 8.230 nan 0.000 0.468 42 R N 0.821 121.230 120.500 -0.151 0.000 2.538 42 R HA -0.113 4.228 4.340 0.001 0.000 0.282 42 R C -0.128 176.018 176.300 -0.258 0.000 1.009 42 R CA 0.340 56.234 56.100 -0.344 0.000 1.063 42 R CB 0.119 30.107 30.300 -0.520 0.000 0.945 42 R HN 0.110 nan 8.270 nan 0.000 0.414 43 F N 0.203 120.120 119.950 -0.055 0.000 2.746 43 F HA -0.270 4.258 4.527 0.001 0.000 0.315 43 F C -0.052 175.719 175.800 -0.050 0.000 0.666 43 F CA 0.855 58.824 58.000 -0.053 0.000 1.381 43 F CB -1.590 37.388 39.000 -0.037 0.000 1.739 43 F HN 0.593 nan 8.300 nan 0.000 0.322 44 K N 0.467 120.909 120.400 0.070 0.000 2.185 44 K HA 0.476 4.797 4.320 0.001 0.000 0.240 44 K C 0.458 177.038 176.600 -0.033 0.000 0.983 44 K CA -1.146 55.150 56.287 0.015 0.000 0.873 44 K CB 1.452 33.947 32.500 -0.007 0.000 1.118 44 K HN -0.086 nan 8.250 nan 0.000 0.441 45 K N 2.544 122.887 120.400 -0.095 0.000 2.485 45 K HA 0.063 4.383 4.320 0.001 0.000 0.277 45 K C -2.215 174.340 176.600 -0.075 0.000 0.990 45 K CA -1.184 55.010 56.287 -0.155 0.000 0.994 45 K CB -0.106 32.169 32.500 -0.375 0.000 0.906 45 K HN 0.364 nan 8.250 nan 0.000 0.488 46 P HA -0.083 nan 4.420 nan 0.000 0.265 46 P C -0.597 176.701 177.300 -0.004 0.000 1.187 46 P CA 0.384 63.484 63.100 -0.000 0.000 0.766 46 P CB 0.561 32.310 31.700 0.082 0.000 0.820 47 Q N 0.975 120.762 119.800 -0.022 0.000 2.266 47 Q HA 0.286 4.627 4.340 0.001 0.000 0.261 47 Q C 0.174 176.182 176.000 0.012 0.000 0.985 47 Q CA -0.601 55.197 55.803 -0.009 0.000 0.873 47 Q CB 1.644 30.369 28.738 -0.022 0.000 1.306 47 Q HN 0.381 nan 8.270 nan 0.000 0.447 48 S N 1.134 116.855 115.700 0.034 0.000 2.566 48 S HA 0.022 4.492 4.470 0.001 0.000 0.280 48 S C -0.031 174.603 174.600 0.056 0.000 1.343 48 S CA -0.315 57.921 58.200 0.060 0.000 1.036 48 S CB 0.180 63.415 63.200 0.058 0.000 0.866 48 S HN 0.317 nan 8.310 nan 0.000 0.526 49 L N 4.326 125.602 121.223 0.089 0.000 2.261 49 L HA 0.248 4.589 4.340 0.001 0.000 0.289 49 L C 0.570 177.504 176.870 0.107 0.000 1.059 49 L CA -0.027 54.877 54.840 0.106 0.000 0.816 49 L CB 0.194 42.352 42.059 0.165 0.000 1.191 49 L HN 0.763 nan 8.230 nan 0.000 0.431 50 T N 1.893 116.506 114.554 0.098 0.000 2.784 50 T HA 0.172 4.523 4.350 0.001 0.000 0.291 50 T C 0.374 175.142 174.700 0.114 0.000 0.942 50 T CA -0.814 61.339 62.100 0.087 0.000 1.161 50 T CB -0.474 68.440 68.868 0.077 0.000 0.885 50 T HN 0.502 nan 8.240 nan 0.000 0.534 51 K N 3.094 123.519 120.400 0.041 0.000 2.511 51 K HA 0.120 4.440 4.320 0.001 0.000 0.277 51 K C 0.280 176.911 176.600 0.051 0.000 1.025 51 K CA -0.114 56.143 56.287 -0.051 0.000 1.112 51 K CB -0.149 32.276 32.500 -0.125 0.000 0.859 51 K HN 0.847 nan 8.250 nan 0.000 0.485 52 W N 1.320 122.683 121.300 0.106 0.000 2.237 52 W HA 0.412 5.073 4.660 0.001 0.000 0.335 52 W C -0.129 176.460 176.519 0.116 0.000 1.230 52 W CA -1.097 56.324 57.345 0.127 0.000 1.253 52 W CB 0.629 30.205 29.460 0.195 0.000 1.129 52 W HN 0.401 nan 8.180 nan 0.000 0.590 53 S N 2.545 118.446 115.700 0.335 0.000 2.554 53 S HA 0.440 4.910 4.470 0.001 0.000 0.278 53 S C -0.280 174.541 174.600 0.368 0.000 1.242 53 S CA 0.200 58.535 58.200 0.225 0.000 1.051 53 S CB 0.179 63.469 63.200 0.149 0.000 0.986 53 S HN 0.713 nan 8.310 nan 0.000 0.502 54 D N 0.727 121.298 120.400 0.284 0.000 4.889 54 D HA -0.140 4.500 4.640 0.001 0.000 0.287 54 D C -1.172 175.379 176.300 0.418 0.000 2.146 54 D CA -0.049 54.124 54.000 0.289 0.000 1.328 54 D CB -0.633 40.315 40.800 0.247 0.000 0.970 54 D HN 0.518 nan 8.370 nan 0.000 1.142 55 I N 1.157 121.914 120.570 0.312 0.000 2.359 55 I HA 0.211 4.382 4.170 0.001 0.000 0.294 55 I C -0.010 176.270 176.117 0.271 0.000 0.987 55 I CA -0.704 60.799 61.300 0.339 0.000 1.225 55 I CB 1.412 39.527 38.000 0.193 0.000 1.366 55 I HN 0.260 nan 8.210 nan 0.000 0.466 56 W N 7.308 128.703 121.300 0.159 0.000 2.332 56 W HA 0.257 4.918 4.660 0.001 0.000 0.306 56 W C -0.690 175.827 176.519 -0.004 0.000 1.149 56 W CA -0.662 56.619 57.345 -0.107 0.000 1.271 56 W CB 0.864 30.077 29.460 -0.411 0.000 1.243 56 W HN 0.459 nan 8.180 nan 0.000 0.459 57 N N 4.711 123.221 118.700 -0.317 0.000 2.399 57 N HA 0.204 4.945 4.740 0.001 0.000 0.259 57 N C -0.022 175.465 175.510 -0.039 0.000 1.160 57 N CA 0.195 53.151 53.050 -0.157 0.000 0.946 57 N CB 1.221 39.563 38.487 -0.241 0.000 1.156 57 N HN 0.371 nan 8.380 nan 0.000 0.489 58 A N 1.755 124.725 122.820 0.249 0.000 3.095 58 A HA 0.333 4.653 4.320 0.001 0.000 0.301 58 A C 0.695 178.292 177.584 0.022 0.000 1.432 58 A CA -0.569 51.654 52.037 0.311 0.000 1.140 58 A CB -0.502 18.753 19.000 0.426 0.000 1.174 58 A HN 0.560 nan 8.150 nan 0.000 0.546 59 T N -2.388 112.130 114.554 -0.059 0.000 3.111 59 T HA 0.318 4.668 4.350 0.001 0.000 0.284 59 T C 0.095 174.692 174.700 -0.171 0.000 0.983 59 T CA -0.262 61.750 62.100 -0.148 0.000 0.900 59 T CB -0.484 68.298 68.868 -0.144 0.000 1.132 59 T HN 0.683 nan 8.240 nan 0.000 0.531 60 K N 0.222 120.534 120.400 -0.147 0.000 2.502 60 K HA 0.616 4.937 4.320 0.001 0.000 0.257 60 K C -1.492 175.039 176.600 -0.116 0.000 0.938 60 K CA -1.156 55.037 56.287 -0.157 0.000 0.819 60 K CB 1.146 33.588 32.500 -0.098 0.000 1.333 60 K HN -0.126 nan 8.250 nan 0.000 0.434 61 Y N 1.296 121.569 120.300 -0.046 0.000 2.788 61 Y HA 0.102 4.653 4.550 0.001 0.000 0.341 61 Y C 1.083 176.940 175.900 -0.072 0.000 1.258 61 Y CA 0.666 58.745 58.100 -0.034 0.000 1.503 61 Y CB 0.405 38.862 38.460 -0.005 0.000 1.325 61 Y HN 0.826 nan 8.280 nan 0.000 0.614 62 A N 2.714 125.593 122.820 0.098 0.000 2.257 62 A HA 0.328 4.648 4.320 0.001 0.000 0.290 62 A C 0.011 177.571 177.584 -0.040 0.000 1.201 62 A CA -0.950 51.017 52.037 -0.116 0.000 0.863 62 A CB 0.140 18.876 19.000 -0.440 0.000 1.256 62 A HN 0.774 nan 8.150 nan 0.000 0.506 63 N N 1.103 119.751 118.700 -0.086 0.000 2.411 63 N HA 0.078 4.818 4.740 0.001 0.000 0.261 63 N C 0.150 175.681 175.510 0.035 0.000 1.248 63 N CA 0.394 53.437 53.050 -0.011 0.000 0.885 63 N CB 0.312 38.807 38.487 0.013 0.000 1.062 63 N HN 0.522 nan 8.380 nan 0.000 0.471 64 S N 1.158 116.853 115.700 -0.008 0.000 2.580 64 S HA 0.132 4.602 4.470 0.001 0.000 0.266 64 S C 0.582 175.174 174.600 -0.012 0.000 1.354 64 S CA -0.473 57.708 58.200 -0.033 0.000 1.008 64 S CB 0.561 63.710 63.200 -0.085 0.000 0.898 64 S HN 0.508 nan 8.310 nan 0.000 0.555 65 c N 1.150 119.734 118.600 -0.027 0.000 2.382 65 c HA 0.417 4.988 4.570 0.001 0.000 0.363 65 c C 1.104 175.178 174.090 -0.027 0.000 1.213 65 c CA -1.121 55.198 56.329 -0.016 0.000 2.363 65 c CB -0.121 42.382 42.510 -0.012 0.000 2.397 65 c HN 0.856 nan 8.230 nan 0.000 0.573 66 C N 2.658 121.943 119.300 -0.025 0.000 2.665 66 C HA 0.421 4.882 4.460 0.001 0.000 0.416 66 C C 0.256 175.240 174.990 -0.010 0.000 1.305 66 C CA 0.329 59.333 59.018 -0.022 0.000 1.903 66 C CB -1.475 26.246 27.740 -0.032 0.000 2.704 66 C HN 1.008 nan 8.230 nan 0.000 0.629 67 Q N 1.742 121.540 119.800 -0.004 0.000 2.903 67 Q HA 0.302 4.642 4.340 0.001 0.000 0.277 67 Q C -1.614 174.392 176.000 0.010 0.000 0.933 67 Q CA -0.824 54.986 55.803 0.011 0.000 0.822 67 Q CB 0.437 29.180 28.738 0.009 0.000 1.693 67 Q HN 0.614 nan 8.270 nan 0.000 0.447 68 N N 0.199 118.909 118.700 0.017 0.000 2.347 68 N HA 0.594 5.335 4.740 0.001 0.000 0.253 68 N C -0.885 174.637 175.510 0.021 0.000 1.274 68 N CA -0.152 52.907 53.050 0.015 0.000 0.941 68 N CB 0.398 38.891 38.487 0.010 0.000 1.200 68 N HN 0.522 nan 8.380 nan 0.000 0.514 69 I N 0.112 120.698 120.570 0.026 0.000 2.466 69 I HA 0.058 4.229 4.170 0.001 0.000 0.289 69 I C -0.449 175.702 176.117 0.057 0.000 1.026 69 I CA -0.751 60.572 61.300 0.037 0.000 1.078 69 I CB 1.572 39.588 38.000 0.027 0.000 1.249 69 I HN 0.364 nan 8.210 nan 0.000 0.429 70 D N 5.639 126.094 120.400 0.093 0.000 2.412 70 D HA 0.027 4.667 4.640 0.001 0.000 0.257 70 D C -0.027 176.335 176.300 0.105 0.000 1.217 70 D CA 0.696 54.780 54.000 0.140 0.000 0.897 70 D CB 0.774 41.718 40.800 0.240 0.000 1.132 70 D HN 0.513 nan 8.370 nan 0.000 0.493 71 Q N 2.091 121.916 119.800 0.041 0.000 2.110 71 Q HA 0.155 4.496 4.340 0.001 0.000 0.232 71 Q C 1.314 177.238 176.000 -0.127 0.000 0.810 71 Q CA -0.289 55.510 55.803 -0.006 0.000 1.083 71 Q CB 0.640 29.377 28.738 -0.002 0.000 1.193 71 Q HN 0.390 nan 8.270 nan 0.000 0.471 72 S N 0.241 115.770 115.700 -0.286 0.000 2.374 72 S HA -0.098 4.372 4.470 0.001 0.000 0.227 72 S C 0.173 174.244 174.600 -0.882 0.000 1.037 72 S CA 1.266 58.980 58.200 -0.810 0.000 1.024 72 S CB 0.053 62.340 63.200 -1.523 0.000 0.861 72 S HN 0.344 nan 8.310 nan 0.000 0.456 73 F N 1.100 121.083 119.950 0.055 0.000 2.622 73 F HA 0.409 4.937 4.527 0.001 0.000 0.338 73 F C -2.949 172.909 175.800 0.097 0.000 1.334 73 F CA -3.008 55.029 58.000 0.062 0.000 1.179 73 F CB 0.415 39.472 39.000 0.094 0.000 1.471 73 F HN -0.137 nan 8.300 nan 0.000 0.576 74 P HA 0.248 nan 4.420 nan 0.000 0.268 74 P C 1.048 178.424 177.300 0.126 0.000 1.204 74 P CA 0.834 63.999 63.100 0.109 0.000 0.768 74 P CB 1.141 32.873 31.700 0.054 0.000 0.842 75 G N 2.191 111.054 108.800 0.106 0.000 2.304 75 G HA2 -0.302 3.659 3.960 0.001 0.000 0.252 75 G HA3 -0.302 3.659 3.960 0.001 0.000 0.252 75 G C 0.035 175.022 174.900 0.144 0.000 1.014 75 G CA -0.294 44.862 45.100 0.092 0.000 0.619 75 G HN 0.542 nan 8.290 nan 0.000 0.525 76 F N 2.595 122.544 119.950 -0.001 0.000 2.506 76 F HA 0.592 5.120 4.527 0.001 0.000 0.371 76 F C 1.435 177.189 175.800 -0.077 0.000 1.078 76 F CA -0.530 57.422 58.000 -0.080 0.000 1.195 76 F CB 0.795 39.712 39.000 -0.138 0.000 1.099 76 F HN 0.229 nan 8.300 nan 0.000 0.548 77 H N 4.681 123.365 119.070 -0.642 0.000 2.321 77 H HA -0.045 4.511 4.556 0.001 0.000 0.300 77 H C 2.183 176.954 175.328 -0.928 0.000 1.087 77 H CA 2.030 57.692 56.048 -0.643 0.000 1.319 77 H CB -0.557 28.909 29.762 -0.494 0.000 1.379 77 H HN 0.768 nan 8.280 nan 0.000 0.501 78 G N -0.777 106.759 108.800 -2.106 0.000 2.556 78 G HA2 -0.384 3.576 3.960 0.001 0.000 0.220 78 G HA3 -0.384 3.576 3.960 0.001 0.000 0.220 78 G C 1.985 176.600 174.900 -0.475 0.000 1.156 78 G CA 2.094 46.073 45.100 -1.869 0.000 0.766 78 G HN 0.627 nan 8.290 nan 0.000 0.583 79 S N -0.556 114.954 115.700 -0.316 0.000 2.456 79 S HA 0.153 4.623 4.470 0.001 0.000 0.224 79 S C 1.969 176.738 174.600 0.281 0.000 1.035 79 S CA 1.139 59.627 58.200 0.480 0.000 0.940 79 S CB 0.044 63.710 63.200 0.777 0.000 0.799 79 S HN 0.500 nan 8.310 nan 0.000 0.508 80 E N 1.608 121.806 120.200 -0.004 0.000 2.158 80 E HA -0.016 4.335 4.350 0.001 0.000 0.191 80 E C 2.123 178.642 176.600 -0.135 0.000 0.982 80 E CA 1.130 57.523 56.400 -0.013 0.000 0.823 80 E CB -0.309 29.385 29.700 -0.009 0.000 0.766 80 E HN 0.827 nan 8.360 nan 0.000 0.468 81 M N -1.018 118.343 119.600 -0.399 0.000 2.419 81 M HA -0.170 4.311 4.480 0.001 0.000 0.260 81 M C 0.921 176.827 176.300 -0.656 0.000 1.073 81 M CA 1.577 56.505 55.300 -0.620 0.000 1.056 81 M CB -0.463 31.462 32.600 -1.125 0.000 1.394 81 M HN 0.070 nan 8.290 nan 0.000 0.444 82 W N 0.946 122.150 121.300 -0.159 0.000 2.996 82 W HA 0.272 4.932 4.660 0.001 0.000 0.270 82 W C 0.635 177.080 176.519 -0.123 0.000 1.280 82 W CA -0.778 56.475 57.345 -0.153 0.000 1.549 82 W CB -0.236 29.161 29.460 -0.106 0.000 1.079 82 W HN 0.099 nan 8.180 nan 0.000 0.629 83 N N 2.671 121.413 118.700 0.071 0.000 2.416 83 N HA 0.039 4.779 4.740 0.001 0.000 0.246 83 N C -2.319 173.161 175.510 -0.050 0.000 1.260 83 N CA -0.574 52.489 53.050 0.023 0.000 0.897 83 N CB -0.086 38.414 38.487 0.022 0.000 1.110 83 N HN -0.271 nan 8.380 nan 0.000 0.439 84 P HA 0.051 nan 4.420 nan 0.000 0.268 84 P C -0.151 177.090 177.300 -0.098 0.000 1.204 84 P CA -0.126 62.913 63.100 -0.102 0.000 0.768 84 P CB 0.225 31.872 31.700 -0.088 0.000 0.842 85 N N 0.224 118.848 118.700 -0.128 0.000 2.321 85 N HA 0.094 4.834 4.740 0.001 0.000 0.242 85 N C -0.223 175.242 175.510 -0.075 0.000 1.141 85 N CA -0.414 52.575 53.050 -0.102 0.000 0.864 85 N CB -0.276 38.140 38.487 -0.118 0.000 1.100 85 N HN 0.419 nan 8.380 nan 0.000 0.510 86 T N -4.070 110.443 114.554 -0.069 0.000 2.841 86 T HA 0.372 4.722 4.350 0.001 0.000 0.296 86 T C -1.246 173.430 174.700 -0.040 0.000 1.166 86 T CA -0.859 61.216 62.100 -0.042 0.000 1.007 86 T CB 1.088 69.940 68.868 -0.026 0.000 1.253 86 T HN -0.139 nan 8.240 nan 0.000 0.511 87 D N 1.784 122.165 120.400 -0.032 0.000 2.520 87 D HA 0.219 4.860 4.640 0.001 0.000 0.243 87 D C 0.356 176.641 176.300 -0.025 0.000 1.160 87 D CA 0.371 54.354 54.000 -0.029 0.000 0.877 87 D CB 0.131 40.915 40.800 -0.028 0.000 1.150 87 D HN 0.441 nan 8.370 nan 0.000 0.494 88 L N 2.111 123.319 121.223 -0.025 0.000 2.485 88 L HA 0.208 4.549 4.340 0.001 0.000 0.275 88 L C 0.704 177.565 176.870 -0.015 0.000 1.207 88 L CA 0.396 55.223 54.840 -0.022 0.000 0.855 88 L CB 0.397 42.443 42.059 -0.021 0.000 1.114 88 L HN 0.340 nan 8.230 nan 0.000 0.485 89 S N 0.639 116.333 115.700 -0.010 0.000 2.543 89 S HA 0.157 4.627 4.470 0.001 0.000 0.274 89 S C 0.340 174.934 174.600 -0.011 0.000 1.149 89 S CA -0.703 57.494 58.200 -0.005 0.000 0.866 89 S CB 1.606 64.815 63.200 0.014 0.000 1.111 89 S HN 0.737 nan 8.310 nan 0.000 0.457 90 E N 1.083 121.266 120.200 -0.028 0.000 2.265 90 E HA -0.111 4.240 4.350 0.001 0.000 0.196 90 E C -0.151 176.431 176.600 -0.031 0.000 0.996 90 E CA 0.703 57.072 56.400 -0.051 0.000 0.832 90 E CB 0.101 29.753 29.700 -0.079 0.000 0.756 90 E HN 0.520 nan 8.360 nan 0.000 0.491 91 D N 0.343 120.751 120.400 0.014 0.000 2.456 91 D HA 0.034 4.674 4.640 0.001 0.000 0.219 91 D C -0.004 176.409 176.300 0.187 0.000 1.126 91 D CA -0.325 53.714 54.000 0.065 0.000 0.890 91 D CB 0.282 41.140 40.800 0.097 0.000 1.025 91 D HN 0.113 nan 8.370 nan 0.000 0.511 92 c N 2.737 121.411 118.600 0.123 0.000 3.935 92 c HA 0.336 4.906 4.570 0.001 0.000 0.301 92 c C 0.667 174.818 174.090 0.101 0.000 1.874 92 c CA -0.625 55.841 56.329 0.228 0.000 1.723 92 c CB -1.168 41.410 42.510 0.114 0.000 3.192 92 c HN 0.482 nan 8.230 nan 0.000 0.577 93 L N 2.492 123.502 121.223 -0.355 0.000 2.376 93 L HA 0.362 4.702 4.340 0.001 0.000 0.250 93 L C -0.753 175.479 176.870 -1.063 0.000 1.335 93 L CA 0.756 55.177 54.840 -0.699 0.000 1.214 93 L CB -0.997 40.501 42.059 -0.936 0.000 1.395 93 L HN 0.402 nan 8.230 nan 0.000 0.424 94 Y N 1.830 122.100 120.300 -0.051 0.000 2.633 94 Y HA 0.739 5.290 4.550 0.001 0.000 0.339 94 Y C -0.036 176.005 175.900 0.235 0.000 1.045 94 Y CA -1.340 56.777 58.100 0.029 0.000 1.098 94 Y CB 1.788 40.231 38.460 -0.028 0.000 1.296 94 Y HN 0.171 nan 8.280 nan 0.000 0.494 95 L N -0.583 120.775 121.223 0.224 0.000 2.469 95 L HA 0.724 5.064 4.340 0.001 0.000 0.256 95 L C -1.520 175.333 176.870 -0.028 0.000 1.006 95 L CA -1.264 53.620 54.840 0.073 0.000 0.832 95 L CB 1.763 43.726 42.059 -0.159 0.000 1.421 95 L HN 0.499 nan 8.230 nan 0.000 0.410 96 N N 0.219 118.919 118.700 -0.000 0.000 2.335 96 N HA 0.810 5.551 4.740 0.001 0.000 0.304 96 N C -1.320 174.095 175.510 -0.159 0.000 1.135 96 N CA -0.512 52.439 53.050 -0.166 0.000 0.817 96 N CB 2.863 41.172 38.487 -0.296 0.000 1.294 96 N HN 0.515 nan 8.380 nan 0.000 0.497 97 V N 0.745 120.502 119.914 -0.262 0.000 2.789 97 V HA 0.465 4.585 4.120 0.001 0.000 0.311 97 V C -1.087 174.983 176.094 -0.040 0.000 1.073 97 V CA -0.745 61.518 62.300 -0.062 0.000 0.921 97 V CB 2.733 34.429 31.823 -0.212 0.000 1.009 97 V HN 0.597 nan 8.190 nan 0.000 0.426 98 W N 5.582 126.996 121.300 0.190 0.000 2.453 98 W HA 0.551 5.211 4.660 0.001 0.000 0.310 98 W C -0.612 176.025 176.519 0.197 0.000 1.000 98 W CA -0.571 56.897 57.345 0.204 0.000 1.367 98 W CB 1.955 31.505 29.460 0.150 0.000 1.269 98 W HN 0.598 nan 8.180 nan 0.000 0.418 99 I N 2.319 123.147 120.570 0.431 0.000 2.428 99 I HA 0.576 4.746 4.170 0.001 0.000 0.296 99 I C -2.172 174.117 176.117 0.287 0.000 0.985 99 I CA -2.698 58.807 61.300 0.341 0.000 1.260 99 I CB 0.832 39.054 38.000 0.370 0.000 1.389 99 I HN -0.033 nan 8.210 nan 0.000 0.484 100 P HA 0.299 nan 4.420 nan 0.000 0.274 100 P C -1.020 176.376 177.300 0.159 0.000 1.237 100 P CA -0.345 62.860 63.100 0.175 0.000 0.793 100 P CB 1.034 32.818 31.700 0.140 0.000 0.977 101 A N 2.569 125.467 122.820 0.130 0.000 2.318 101 A HA 0.699 5.019 4.320 0.001 0.000 0.324 101 A C -2.432 175.205 177.584 0.088 0.000 1.170 101 A CA -1.646 50.456 52.037 0.109 0.000 0.810 101 A CB -0.143 18.914 19.000 0.096 0.000 1.198 101 A HN 0.369 nan 8.150 nan 0.000 0.484 102 P HA 0.198 nan 4.420 nan 0.000 0.275 102 P C -0.349 177.007 177.300 0.094 0.000 1.228 102 P CA -0.563 62.584 63.100 0.079 0.000 0.786 102 P CB 0.506 32.244 31.700 0.062 0.000 0.927 103 K N 3.666 124.128 120.400 0.104 0.000 2.510 103 K HA -0.065 4.256 4.320 0.001 0.000 0.272 103 K C -1.930 174.727 176.600 0.094 0.000 1.025 103 K CA -0.526 55.829 56.287 0.113 0.000 1.134 103 K CB -0.341 32.217 32.500 0.096 0.000 0.827 103 K HN 0.351 nan 8.250 nan 0.000 0.485 104 P HA 0.193 nan 4.420 nan 0.000 0.283 104 P C -0.269 177.074 177.300 0.072 0.000 1.278 104 P CA -0.625 62.525 63.100 0.084 0.000 0.834 104 P CB 1.075 32.829 31.700 0.091 0.000 1.150 105 K N 0.418 120.853 120.400 0.058 0.000 2.005 105 K HA 0.013 4.334 4.320 0.001 0.000 0.206 105 K C 0.785 177.414 176.600 0.047 0.000 1.044 105 K CA 1.432 57.748 56.287 0.047 0.000 0.942 105 K CB -0.422 32.102 32.500 0.040 0.000 0.727 105 K HN 0.363 nan 8.250 nan 0.000 0.439 106 N N -0.056 118.672 118.700 0.047 0.000 2.536 106 N HA 0.181 4.922 4.740 0.001 0.000 0.286 106 N C -1.387 174.147 175.510 0.040 0.000 1.577 106 N CA -0.104 52.971 53.050 0.041 0.000 0.883 106 N CB 0.731 39.238 38.487 0.033 0.000 1.390 106 N HN 0.088 nan 8.380 nan 0.000 0.491 107 A N 0.172 123.023 122.820 0.051 0.000 2.561 107 A HA 0.176 4.496 4.320 0.001 0.000 0.234 107 A C 0.637 178.236 177.584 0.026 0.000 1.055 107 A CA 0.538 52.601 52.037 0.044 0.000 0.756 107 A CB -0.078 18.962 19.000 0.068 0.000 0.986 107 A HN 0.253 nan 8.150 nan 0.000 0.505 108 T N 2.209 116.759 114.554 -0.007 0.000 2.902 108 T HA 0.357 4.708 4.350 0.001 0.000 0.301 108 T C 0.241 174.941 174.700 -0.000 0.000 1.012 108 T CA 0.098 62.179 62.100 -0.031 0.000 1.151 108 T CB 0.090 68.894 68.868 -0.105 0.000 0.946 108 T HN 0.450 nan 8.240 nan 0.000 0.542 109 V N 5.168 125.094 119.914 0.020 0.000 2.472 109 V HA 0.429 4.550 4.120 0.001 0.000 0.290 109 V C -0.314 175.815 176.094 0.058 0.000 1.037 109 V CA -0.952 61.384 62.300 0.059 0.000 0.908 109 V CB 1.468 33.339 31.823 0.080 0.000 0.985 109 V HN 0.538 nan 8.190 nan 0.000 0.454 110 L N 5.528 126.803 121.223 0.087 0.000 2.305 110 L HA 0.563 4.904 4.340 0.001 0.000 0.284 110 L C -0.258 176.816 176.870 0.339 0.000 1.013 110 L CA -0.081 54.818 54.840 0.097 0.000 0.819 110 L CB 1.369 43.349 42.059 -0.133 0.000 1.227 110 L HN 0.469 nan 8.230 nan 0.000 0.417 111 I N 3.067 123.869 120.570 0.387 0.000 2.312 111 I HA 0.202 4.372 4.170 0.001 0.000 0.290 111 I C -0.431 175.987 176.117 0.503 0.000 1.008 111 I CA -0.524 61.012 61.300 0.392 0.000 1.226 111 I CB 1.025 39.120 38.000 0.158 0.000 1.371 111 I HN 0.617 nan 8.210 nan 0.000 0.468 112 W N 8.287 129.723 121.300 0.227 0.000 2.316 112 W HA 0.560 5.221 4.660 0.001 0.000 0.321 112 W C -1.400 175.011 176.519 -0.180 0.000 1.203 112 W CA -0.533 56.688 57.345 -0.207 0.000 1.214 112 W CB 1.100 30.491 29.460 -0.116 0.000 1.169 112 W HN 0.339 nan 8.180 nan 0.000 0.561 113 I N 8.022 127.749 120.570 -1.406 0.000 2.439 113 I HA 0.090 4.261 4.170 0.001 0.000 0.285 113 I C -0.579 174.735 176.117 -1.338 0.000 1.021 113 I CA -1.174 59.488 61.300 -1.064 0.000 1.091 113 I CB 1.261 38.813 38.000 -0.746 0.000 1.242 113 I HN 0.289 nan 8.210 nan 0.000 0.439 114 Y N 4.359 124.336 120.300 -0.538 0.000 2.346 114 Y HA 0.697 5.248 4.550 0.001 0.000 0.330 114 Y C 0.811 176.620 175.900 -0.152 0.000 1.178 114 Y CA -0.811 57.119 58.100 -0.284 0.000 1.331 114 Y CB 0.018 38.531 38.460 0.089 0.000 1.253 114 Y HN 0.580 nan 8.280 nan 0.000 0.529 115 G N 0.276 109.104 108.800 0.047 0.000 2.489 115 G HA2 0.435 4.395 3.960 0.001 0.000 0.271 115 G HA3 0.435 4.395 3.960 0.001 0.000 0.271 115 G C 0.380 175.317 174.900 0.061 0.000 1.427 115 G CA -0.743 44.333 45.100 -0.041 0.000 1.057 115 G HN 1.830 nan 8.290 nan 0.000 0.532 116 G N -2.582 106.159 108.800 -0.097 0.000 2.618 116 G HA2 0.374 4.335 3.960 0.001 0.000 0.180 116 G HA3 0.374 4.335 3.960 0.001 0.000 0.180 116 G C 1.089 175.921 174.900 -0.114 0.000 1.092 116 G CA 0.549 45.603 45.100 -0.076 0.000 0.856 116 G HN 2.282 nan 8.290 nan 0.000 0.496 117 G N -0.231 108.410 108.800 -0.264 0.000 2.420 117 G HA2 -0.104 3.857 3.960 0.001 0.000 0.305 117 G HA3 -0.104 3.857 3.960 0.001 0.000 0.305 117 G C 0.993 175.922 174.900 0.049 0.000 0.971 117 G CA 0.976 45.942 45.100 -0.223 0.000 0.843 117 G HN 1.981 nan 8.290 nan 0.000 0.512 118 F N -3.238 116.763 119.950 0.085 0.000 2.973 118 F HA -0.275 4.253 4.527 0.001 0.000 0.299 118 F C 1.720 177.678 175.800 0.262 0.000 0.737 118 F CA 1.851 59.964 58.000 0.187 0.000 1.151 118 F CB -1.506 37.393 39.000 -0.169 0.000 1.440 118 F HN 0.433 nan 8.300 nan 0.000 0.367 119 Q N -0.960 119.000 119.800 0.266 0.000 2.422 119 Q HA 0.272 4.612 4.340 0.001 0.000 0.255 119 Q C 1.289 177.372 176.000 0.139 0.000 0.864 119 Q CA 1.451 57.381 55.803 0.211 0.000 0.968 119 Q CB 0.748 29.567 28.738 0.135 0.000 1.130 119 Q HN 0.567 nan 8.270 nan 0.000 0.556 120 T N -2.917 111.700 114.554 0.106 0.000 2.804 120 T HA 0.776 5.126 4.350 0.001 0.000 0.290 120 T C 0.111 174.848 174.700 0.062 0.000 1.099 120 T CA -0.321 61.812 62.100 0.055 0.000 1.011 120 T CB 2.415 71.300 68.868 0.029 0.000 1.291 120 T HN 0.381 nan 8.240 nan 0.000 0.523 121 G N -0.747 108.021 108.800 -0.054 0.000 2.515 121 G HA2 0.409 4.370 3.960 0.001 0.000 0.686 121 G HA3 0.409 4.370 3.960 0.001 0.000 0.686 121 G C -0.500 173.885 174.900 -0.858 0.000 1.274 121 G CA -0.084 44.869 45.100 -0.245 0.000 0.874 121 G HN 1.721 nan 8.290 nan 0.000 0.631 122 T N -1.510 112.393 114.554 -1.085 0.000 2.977 122 T HA 0.636 4.987 4.350 0.001 0.000 0.345 122 T C 1.459 175.931 174.700 -0.381 0.000 1.562 122 T CA 0.898 62.427 62.100 -0.952 0.000 1.090 122 T CB 0.949 69.577 68.868 -0.400 0.000 1.383 122 T HN 2.191 nan 8.240 nan 0.000 0.484 123 S N 1.459 117.133 115.700 -0.043 0.000 2.447 123 S HA -0.056 4.415 4.470 0.001 0.000 0.233 123 S C 1.872 176.540 174.600 0.114 0.000 1.006 123 S CA 1.469 59.876 58.200 0.345 0.000 0.957 123 S CB -0.461 63.003 63.200 0.440 0.000 0.773 123 S HN 0.831 nan 8.310 nan 0.000 0.507 124 S N 1.750 117.293 115.700 -0.262 0.000 2.555 124 S HA 0.264 4.735 4.470 0.001 0.000 0.230 124 S C 0.776 174.963 174.600 -0.688 0.000 0.978 124 S CA -0.250 57.383 58.200 -0.945 0.000 0.934 124 S CB -0.738 61.869 63.200 -0.987 0.000 0.766 124 S HN 0.458 nan 8.310 nan 0.000 0.533 125 L N 2.345 123.304 121.223 -0.440 0.000 2.543 125 L HA -0.018 4.322 4.340 0.001 0.000 0.285 125 L C 2.074 178.665 176.870 -0.465 0.000 1.236 125 L CA 0.388 54.902 54.840 -0.543 0.000 0.871 125 L CB 0.053 41.534 42.059 -0.963 0.000 1.121 125 L HN 0.351 nan 8.230 nan 0.000 0.501 126 H N 3.199 122.015 119.070 -0.423 0.000 2.352 126 H HA -0.143 4.414 4.556 0.001 0.000 0.299 126 H C 1.606 176.719 175.328 -0.359 0.000 1.097 126 H CA 2.231 58.115 56.048 -0.274 0.000 1.311 126 H CB 0.068 29.710 29.762 -0.199 0.000 1.377 126 H HN 0.469 nan 8.280 nan 0.000 0.504 127 V N -1.366 118.142 119.914 -0.677 0.000 3.026 127 V HA -0.158 3.962 4.120 0.001 0.000 0.265 127 V C 0.718 176.252 176.094 -0.934 0.000 1.121 127 V CA 1.172 63.027 62.300 -0.742 0.000 1.142 127 V CB -1.209 30.195 31.823 -0.699 0.000 0.730 127 V HN 0.320 nan 8.190 nan 0.000 0.503 128 Y N 0.185 119.887 120.300 -0.998 0.000 2.801 128 Y HA 0.499 5.050 4.550 0.001 0.000 0.318 128 Y C 0.481 175.747 175.900 -1.058 0.000 1.073 128 Y CA -2.136 54.995 58.100 -1.613 0.000 1.360 128 Y CB -0.770 37.138 38.460 -0.921 0.000 1.220 128 Y HN 0.203 nan 8.280 nan 0.000 0.536 129 D N 0.393 120.416 120.400 -0.628 0.000 2.393 129 D HA 0.181 4.821 4.640 0.001 0.000 0.232 129 D C 1.419 177.382 176.300 -0.562 0.000 1.192 129 D CA 0.077 53.851 54.000 -0.377 0.000 0.882 129 D CB 1.242 41.978 40.800 -0.107 0.000 1.038 129 D HN 0.508 nan 8.370 nan 0.000 0.499 130 G N 3.779 111.674 108.800 -1.508 0.000 2.625 130 G HA2 -0.242 3.718 3.960 0.001 0.000 0.214 130 G HA3 -0.242 3.718 3.960 0.001 0.000 0.214 130 G C 1.430 175.673 174.900 -1.095 0.000 1.132 130 G CA 0.700 45.040 45.100 -1.267 0.000 0.782 130 G HN 0.570 nan 8.290 nan 0.000 0.538 131 K N -0.112 119.514 120.400 -1.291 0.000 2.063 131 K HA -0.098 4.222 4.320 0.001 0.000 0.208 131 K C 1.886 178.240 176.600 -0.411 0.000 1.048 131 K CA 1.277 57.188 56.287 -0.627 0.000 0.928 131 K CB -0.564 31.669 32.500 -0.444 0.000 0.713 131 K HN 0.273 nan 8.250 nan 0.000 0.442 132 F N 1.848 121.731 119.950 -0.112 0.000 2.134 132 F HA -0.046 4.482 4.527 0.001 0.000 0.299 132 F C 2.318 178.144 175.800 0.044 0.000 1.097 132 F CA 0.885 58.911 58.000 0.044 0.000 1.264 132 F CB -0.648 38.401 39.000 0.082 0.000 1.001 132 F HN -0.122 nan 8.300 nan 0.000 0.479 133 L N -0.176 121.134 121.223 0.146 0.000 2.083 133 L HA -0.212 4.128 4.340 0.001 0.000 0.209 133 L C 2.739 179.652 176.870 0.071 0.000 1.083 133 L CA 1.096 55.975 54.840 0.064 0.000 0.752 133 L CB -0.931 41.117 42.059 -0.018 0.000 0.899 133 L HN 0.197 nan 8.230 nan 0.000 0.433 134 A N 0.001 122.867 122.820 0.076 0.000 1.858 134 A HA -0.266 4.054 4.320 0.001 0.000 0.216 134 A C 2.329 179.986 177.584 0.122 0.000 1.190 134 A CA 1.874 53.985 52.037 0.123 0.000 0.617 134 A CB -0.507 18.607 19.000 0.190 0.000 0.827 134 A HN 0.270 nan 8.150 nan 0.000 0.443 135 R N -0.045 120.533 120.500 0.130 0.000 2.080 135 R HA -0.111 4.229 4.340 0.001 0.000 0.236 135 R C 1.851 178.244 176.300 0.154 0.000 1.137 135 R CA 2.463 58.660 56.100 0.162 0.000 0.943 135 R CB -1.194 29.244 30.300 0.229 0.000 0.846 135 R HN 0.295 nan 8.270 nan 0.000 0.431 136 V N 0.367 120.373 119.914 0.153 0.000 2.535 136 V HA 0.006 4.127 4.120 0.001 0.000 0.246 136 V C 1.361 177.488 176.094 0.055 0.000 1.045 136 V CA 1.578 63.933 62.300 0.091 0.000 1.058 136 V CB -0.283 31.573 31.823 0.054 0.000 0.689 136 V HN 0.261 nan 8.190 nan 0.000 0.461 137 E N -0.357 119.874 120.200 0.052 0.000 2.538 137 E HA 0.233 4.583 4.350 0.001 0.000 0.207 137 E C 0.121 176.745 176.600 0.041 0.000 1.002 137 E CA -0.281 56.139 56.400 0.034 0.000 0.952 137 E CB 0.324 30.031 29.700 0.011 0.000 1.031 137 E HN 0.442 nan 8.360 nan 0.000 0.476 138 R N 0.256 120.794 120.500 0.062 0.000 3.251 138 R HA -0.149 4.191 4.340 0.001 0.000 0.249 138 R C 0.190 176.526 176.300 0.060 0.000 0.949 138 R CA 0.692 56.834 56.100 0.071 0.000 0.645 138 R CB -2.398 27.942 30.300 0.067 0.000 1.065 138 R HN 0.061 nan 8.270 nan 0.000 0.452 139 V N -2.697 117.253 119.914 0.061 0.000 3.103 139 V HA 0.724 4.844 4.120 0.001 0.000 0.318 139 V C 0.712 176.873 176.094 0.110 0.000 1.114 139 V CA -1.248 61.086 62.300 0.058 0.000 1.020 139 V CB 2.485 34.316 31.823 0.014 0.000 1.085 139 V HN 0.154 nan 8.190 nan 0.000 0.446 140 I N 1.405 122.047 120.570 0.120 0.000 2.353 140 I HA 0.492 4.663 4.170 0.001 0.000 0.293 140 I C -0.535 175.705 176.117 0.205 0.000 0.992 140 I CA -0.558 60.849 61.300 0.178 0.000 1.268 140 I CB 1.770 39.859 38.000 0.149 0.000 1.387 140 I HN 0.430 nan 8.210 nan 0.000 0.478 141 V N 7.222 127.328 119.914 0.320 0.000 2.417 141 V HA 0.447 4.567 4.120 0.001 0.000 0.291 141 V C -0.098 176.323 176.094 0.544 0.000 1.024 141 V CA -0.651 61.891 62.300 0.402 0.000 0.861 141 V CB 1.779 33.823 31.823 0.367 0.000 0.985 141 V HN 0.383 nan 8.190 nan 0.000 0.436 142 V N 4.030 124.216 119.914 0.453 0.000 2.628 142 V HA 0.817 4.937 4.120 0.001 0.000 0.306 142 V C -0.021 176.354 176.094 0.469 0.000 1.045 142 V CA -0.307 62.230 62.300 0.395 0.000 0.905 142 V CB 2.294 34.255 31.823 0.229 0.000 0.997 142 V HN 1.042 nan 8.190 nan 0.000 0.436 143 S N 4.844 120.820 115.700 0.460 0.000 2.595 143 S HA 0.912 5.382 4.470 0.001 0.000 0.281 143 S C -0.837 173.936 174.600 0.289 0.000 1.117 143 S CA -0.835 57.628 58.200 0.438 0.000 0.873 143 S CB 2.472 66.054 63.200 0.636 0.000 1.108 143 S HN 0.879 nan 8.310 nan 0.000 0.477 144 M N 0.705 120.458 119.600 0.255 0.000 2.719 144 M HA 0.688 5.169 4.480 0.001 0.000 0.291 144 M C -2.057 174.507 176.300 0.440 0.000 1.264 144 M CA -0.584 54.848 55.300 0.221 0.000 0.811 144 M CB 1.089 33.652 32.600 -0.061 0.000 1.756 144 M HN 0.585 nan 8.290 nan 0.000 0.464 145 N N 1.229 120.225 118.700 0.493 0.000 2.370 145 N HA 0.733 5.474 4.740 0.001 0.000 0.303 145 N C -1.646 174.161 175.510 0.495 0.000 1.103 145 N CA -0.052 53.332 53.050 0.557 0.000 0.848 145 N CB 1.319 40.023 38.487 0.362 0.000 1.235 145 N HN 0.733 nan 8.380 nan 0.000 0.496 146 Y N -1.969 118.543 120.300 0.354 0.000 2.524 146 Y HA 0.577 5.127 4.550 0.001 0.000 0.347 146 Y C -0.064 175.949 175.900 0.189 0.000 1.005 146 Y CA -1.322 56.898 58.100 0.200 0.000 1.025 146 Y CB 1.012 39.517 38.460 0.075 0.000 1.275 146 Y HN 0.178 nan 8.280 nan 0.000 0.460 147 R N 2.010 122.581 120.500 0.118 0.000 2.585 147 R HA 0.394 4.734 4.340 0.001 0.000 0.275 147 R C -0.003 176.310 176.300 0.023 0.000 1.018 147 R CA 0.128 56.227 56.100 -0.002 0.000 1.072 147 R CB 0.618 30.873 30.300 -0.075 0.000 0.953 147 R HN 0.724 nan 8.270 nan 0.000 0.419 148 V N 0.197 120.156 119.914 0.076 0.000 3.229 148 V HA 0.875 4.995 4.120 0.001 0.000 0.310 148 V C 0.725 176.987 176.094 0.281 0.000 1.206 148 V CA -0.204 62.283 62.300 0.312 0.000 1.051 148 V CB 0.992 32.979 31.823 0.272 0.000 1.183 148 V HN 0.966 nan 8.190 nan 0.000 0.466 149 G N -0.350 108.707 108.800 0.428 0.000 2.707 149 G HA2 0.038 3.998 3.960 0.001 0.000 0.279 149 G HA3 0.038 3.998 3.960 0.001 0.000 0.279 149 G C 1.056 176.071 174.900 0.192 0.000 1.345 149 G CA 1.081 46.368 45.100 0.312 0.000 0.912 149 G HN 2.302 nan 8.290 nan 0.000 0.563 150 A N -1.006 121.685 122.820 -0.216 0.000 1.940 150 A HA -0.147 4.174 4.320 0.001 0.000 0.221 150 A C 2.697 180.265 177.584 -0.027 0.000 1.190 150 A CA 2.601 54.252 52.037 -0.643 0.000 0.647 150 A CB -0.476 17.918 19.000 -1.011 0.000 0.821 150 A HN 1.192 nan 8.150 nan 0.000 0.457 151 L N -1.436 119.802 121.223 0.024 0.000 2.261 151 L HA -0.146 4.195 4.340 0.001 0.000 0.216 151 L C 2.460 179.323 176.870 -0.012 0.000 1.114 151 L CA 0.987 55.835 54.840 0.014 0.000 0.777 151 L CB -0.368 41.626 42.059 -0.108 0.000 0.910 151 L HN 0.557 nan 8.230 nan 0.000 0.440 152 G N -2.147 106.603 108.800 -0.085 0.000 2.784 152 G HA2 0.011 3.972 3.960 0.001 0.000 0.208 152 G HA3 0.011 3.972 3.960 0.001 0.000 0.208 152 G C 0.701 175.141 174.900 -0.767 0.000 1.120 152 G CA -0.047 44.783 45.100 -0.451 0.000 0.774 152 G HN 0.266 nan 8.290 nan 0.000 0.528 153 F N -0.325 119.729 119.950 0.173 0.000 2.880 153 F HA 0.431 4.959 4.527 0.001 0.000 0.328 153 F C 0.159 176.094 175.800 0.224 0.000 1.146 153 F CA -1.228 56.870 58.000 0.163 0.000 1.135 153 F CB 0.325 39.418 39.000 0.156 0.000 1.151 153 F HN -0.073 nan 8.300 nan 0.000 0.523 154 L N 2.229 123.608 121.223 0.261 0.000 2.499 154 L HA 0.539 4.880 4.340 0.001 0.000 0.273 154 L C 0.129 177.069 176.870 0.116 0.000 1.195 154 L CA 0.180 55.115 54.840 0.158 0.000 0.882 154 L CB 0.364 42.259 42.059 -0.273 0.000 1.133 154 L HN 0.161 nan 8.230 nan 0.000 0.483 155 A N 6.063 128.969 122.820 0.143 0.000 2.332 155 A HA 0.657 4.978 4.320 0.001 0.000 0.300 155 A C -1.297 176.308 177.584 0.035 0.000 1.153 155 A CA -0.490 51.599 52.037 0.086 0.000 0.764 155 A CB 0.970 20.030 19.000 0.101 0.000 1.174 155 A HN 0.615 nan 8.150 nan 0.000 0.467 156 L N 4.675 125.903 121.223 0.008 0.000 2.384 156 L HA 0.450 4.791 4.340 0.001 0.000 0.261 156 L C -2.516 174.366 176.870 0.019 0.000 1.024 156 L CA -1.905 52.937 54.840 0.003 0.000 0.899 156 L CB 1.477 43.520 42.059 -0.026 0.000 1.243 156 L HN 0.351 nan 8.230 nan 0.000 0.449 157 P HA 0.186 nan 4.420 nan 0.000 0.258 157 P C 0.913 178.233 177.300 0.032 0.000 1.187 157 P CA 0.946 64.069 63.100 0.038 0.000 0.767 157 P CB 0.549 32.273 31.700 0.040 0.000 0.770 158 G N 2.791 111.612 108.800 0.036 0.000 2.234 158 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 158 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 158 G C 0.516 175.429 174.900 0.021 0.000 0.987 158 G CA -0.290 44.828 45.100 0.030 0.000 0.625 158 G HN 0.619 nan 8.290 nan 0.000 0.532 159 N N 1.580 120.291 118.700 0.018 0.000 2.402 159 N HA 0.371 5.111 4.740 0.001 0.000 0.252 159 N C -1.213 174.302 175.510 0.009 0.000 1.118 159 N CA -1.639 51.418 53.050 0.011 0.000 0.945 159 N CB 1.359 39.849 38.487 0.006 0.000 1.147 159 N HN 0.068 nan 8.380 nan 0.000 0.495 160 P HA -0.063 nan 4.420 nan 0.000 0.231 160 P C 0.700 178.003 177.300 0.006 0.000 1.158 160 P CA 0.833 63.931 63.100 -0.002 0.000 0.763 160 P CB 0.526 32.222 31.700 -0.007 0.000 0.805 161 E N -0.244 119.965 120.200 0.015 0.000 2.076 161 E HA 0.035 4.385 4.350 0.001 0.000 0.190 161 E C 0.992 177.624 176.600 0.053 0.000 0.979 161 E CA 0.811 57.232 56.400 0.035 0.000 0.807 161 E CB -0.184 29.534 29.700 0.030 0.000 0.761 161 E HN 0.123 nan 8.360 nan 0.000 0.454 162 A N 1.803 124.628 122.820 0.008 0.000 3.082 162 A HA 0.307 4.628 4.320 0.001 0.000 0.328 162 A C -2.190 175.399 177.584 0.008 0.000 1.089 162 A CA -1.018 51.008 52.037 -0.018 0.000 0.802 162 A CB 0.763 19.661 19.000 -0.170 0.000 1.138 162 A HN -0.105 nan 8.150 nan 0.000 0.474 163 P HA 0.200 nan 4.420 nan 0.000 0.249 163 P C 0.823 178.178 177.300 0.093 0.000 1.229 163 P CA 1.255 64.385 63.100 0.049 0.000 0.788 163 P CB 0.111 31.828 31.700 0.027 0.000 1.072 164 G N 1.460 110.322 108.800 0.104 0.000 2.755 164 G HA2 -0.223 3.738 3.960 0.001 0.000 0.686 164 G HA3 -0.223 3.738 3.960 0.001 0.000 0.686 164 G C -0.063 174.957 174.900 0.200 0.000 1.427 164 G CA -0.299 44.892 45.100 0.152 0.000 0.873 164 G HN 0.209 nan 8.290 nan 0.000 0.580 165 N N -1.365 117.490 118.700 0.258 0.000 2.747 165 N HA -0.209 4.531 4.740 0.001 0.000 0.249 165 N C 1.482 177.062 175.510 0.116 0.000 1.107 165 N CA 1.843 55.029 53.050 0.227 0.000 0.707 165 N CB -1.087 37.426 38.487 0.044 0.000 1.054 165 N HN 0.662 nan 8.380 nan 0.000 0.555 166 M N -0.190 119.398 119.600 -0.019 0.000 2.086 166 M HA 0.013 4.493 4.480 0.001 0.000 0.261 166 M C 2.440 178.694 176.300 -0.077 0.000 1.067 166 M CA 2.198 57.502 55.300 0.006 0.000 1.116 166 M CB -0.559 32.012 32.600 -0.048 0.000 1.348 166 M HN 0.343 nan 8.290 nan 0.000 0.407 167 G N -0.192 108.345 108.800 -0.438 0.000 2.475 167 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 167 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 167 G C 1.602 176.490 174.900 -0.020 0.000 1.125 167 G CA 0.887 45.878 45.100 -0.182 0.000 0.755 167 G HN 0.388 nan 8.290 nan 0.000 0.565 168 L N -1.107 120.041 121.223 -0.125 0.000 2.056 168 L HA 0.070 4.411 4.340 0.001 0.000 0.207 168 L C 2.685 179.293 176.870 -0.437 0.000 1.078 168 L CA 0.750 55.305 54.840 -0.475 0.000 0.749 168 L CB -0.331 41.073 42.059 -1.092 0.000 0.901 168 L HN 0.189 nan 8.230 nan 0.000 0.433 169 F N 0.358 120.171 119.950 -0.227 0.000 2.171 169 F HA -0.247 4.280 4.527 0.001 0.000 0.300 169 F C 2.289 178.140 175.800 0.085 0.000 1.090 169 F CA 1.105 59.106 58.000 0.002 0.000 1.293 169 F CB -0.289 38.729 39.000 0.029 0.000 1.013 169 F HN 0.159 nan 8.300 nan 0.000 0.486 170 D N 0.298 120.854 120.400 0.259 0.000 2.137 170 D HA -0.243 4.397 4.640 0.001 0.000 0.189 170 D C 2.172 178.619 176.300 0.245 0.000 0.998 170 D CA 1.665 55.851 54.000 0.311 0.000 0.839 170 D CB -0.844 40.145 40.800 0.315 0.000 0.962 170 D HN 0.354 nan 8.370 nan 0.000 0.446 171 Q N 0.183 120.045 119.800 0.104 0.000 2.096 171 Q HA -0.268 4.072 4.340 0.001 0.000 0.208 171 Q C 2.283 178.311 176.000 0.048 0.000 0.993 171 Q CA 1.682 57.477 55.803 -0.012 0.000 0.862 171 Q CB -0.293 28.401 28.738 -0.073 0.000 0.915 171 Q HN 0.429 nan 8.270 nan 0.000 0.416 172 Q N 0.287 120.214 119.800 0.212 0.000 2.124 172 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 172 Q C 2.036 178.163 176.000 0.212 0.000 0.977 172 Q CA 0.924 56.896 55.803 0.282 0.000 0.850 172 Q CB -0.022 28.952 28.738 0.393 0.000 0.901 172 Q HN 0.281 nan 8.270 nan 0.000 0.429 173 L N 0.441 121.810 121.223 0.243 0.000 2.083 173 L HA -0.052 4.289 4.340 0.001 0.000 0.209 173 L C 2.164 179.123 176.870 0.148 0.000 1.083 173 L CA 2.056 57.050 54.840 0.258 0.000 0.752 173 L CB -1.022 41.253 42.059 0.360 0.000 0.899 173 L HN 0.277 nan 8.230 nan 0.000 0.433 174 A N -0.760 121.981 122.820 -0.132 0.000 1.972 174 A HA -0.161 4.160 4.320 0.001 0.000 0.219 174 A C 2.233 179.799 177.584 -0.029 0.000 1.169 174 A CA 1.782 53.581 52.037 -0.397 0.000 0.635 174 A CB -0.669 17.912 19.000 -0.698 0.000 0.810 174 A HN 0.490 nan 8.150 nan 0.000 0.446 175 L N -1.420 119.807 121.223 0.006 0.000 2.027 175 L HA -0.229 4.112 4.340 0.001 0.000 0.206 175 L C 2.849 179.794 176.870 0.125 0.000 1.074 175 L CA 1.710 56.583 54.840 0.054 0.000 0.745 175 L CB -0.829 41.244 42.059 0.024 0.000 0.898 175 L HN 0.440 nan 8.230 nan 0.000 0.433 176 Q N -0.751 119.138 119.800 0.149 0.000 2.152 176 Q HA -0.281 4.060 4.340 0.001 0.000 0.206 176 Q C 2.012 178.099 176.000 0.145 0.000 0.985 176 Q CA 2.228 58.118 55.803 0.144 0.000 0.863 176 Q CB -0.260 28.576 28.738 0.164 0.000 0.904 176 Q HN 0.496 nan 8.270 nan 0.000 0.422 177 W N -0.136 121.181 121.300 0.028 0.000 2.332 177 W HA -0.257 4.404 4.660 0.001 0.000 0.321 177 W C 1.880 178.402 176.519 0.006 0.000 1.219 177 W CA 1.719 59.080 57.345 0.027 0.000 1.277 177 W CB -0.447 29.024 29.460 0.018 0.000 1.161 177 W HN -0.109 nan 8.180 nan 0.000 0.476 178 V N 1.028 121.113 119.914 0.285 0.000 2.380 178 V HA -0.363 3.757 4.120 0.001 0.000 0.251 178 V C 2.492 178.541 176.094 -0.074 0.000 1.063 178 V CA 2.082 64.440 62.300 0.096 0.000 1.055 178 V CB -1.131 30.792 31.823 0.167 0.000 0.657 178 V HN 0.264 nan 8.190 nan 0.000 0.455 179 Q N 0.193 119.981 119.800 -0.020 0.000 2.084 179 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 179 Q C 2.281 178.222 176.000 -0.097 0.000 0.978 179 Q CA 1.659 57.447 55.803 -0.026 0.000 0.844 179 Q CB -0.253 28.499 28.738 0.023 0.000 0.898 179 Q HN 0.612 nan 8.270 nan 0.000 0.426 180 K N -0.397 119.898 120.400 -0.176 0.000 2.314 180 K HA 0.062 4.382 4.320 0.001 0.000 0.198 180 K C 1.214 177.633 176.600 -0.303 0.000 1.045 180 K CA 0.407 56.570 56.287 -0.206 0.000 0.988 180 K CB 0.403 32.790 32.500 -0.189 0.000 0.783 180 K HN 0.129 nan 8.250 nan 0.000 0.484 181 N N 0.037 118.444 118.700 -0.488 0.000 2.360 181 N HA 0.003 4.743 4.740 0.001 0.000 0.211 181 N C 1.461 176.816 175.510 -0.259 0.000 1.147 181 N CA 0.186 52.917 53.050 -0.532 0.000 0.866 181 N CB 0.314 38.084 38.487 -1.196 0.000 1.206 181 N HN -0.028 nan 8.380 nan 0.000 0.478 182 I N 2.554 122.976 120.570 -0.247 0.000 2.335 182 I HA -0.160 4.011 4.170 0.001 0.000 0.251 182 I C 2.149 178.320 176.117 0.090 0.000 1.129 182 I CA 0.652 61.912 61.300 -0.067 0.000 1.402 182 I CB -0.273 37.697 38.000 -0.050 0.000 1.069 182 I HN 0.084 nan 8.210 nan 0.000 0.424 183 A N 0.589 123.421 122.820 0.021 0.000 1.903 183 A HA -0.280 4.041 4.320 0.001 0.000 0.219 183 A C 2.541 180.158 177.584 0.055 0.000 1.191 183 A CA 2.231 54.287 52.037 0.031 0.000 0.638 183 A CB -1.464 17.530 19.000 -0.009 0.000 0.823 183 A HN 0.529 nan 8.150 nan 0.000 0.451 184 A N -1.537 121.305 122.820 0.036 0.000 2.042 184 A HA -0.089 4.232 4.320 0.001 0.000 0.222 184 A C 1.567 179.068 177.584 -0.138 0.000 1.167 184 A CA 1.728 53.729 52.037 -0.061 0.000 0.649 184 A CB -0.757 18.156 19.000 -0.145 0.000 0.809 184 A HN 0.544 nan 8.150 nan 0.000 0.457 185 F N -1.146 118.754 119.950 -0.084 0.000 2.693 185 F HA 0.405 4.932 4.527 0.001 0.000 0.303 185 F C 1.752 177.551 175.800 -0.003 0.000 1.097 185 F CA 0.055 58.020 58.000 -0.059 0.000 1.330 185 F CB -0.232 38.712 39.000 -0.094 0.000 1.067 185 F HN 0.320 nan 8.300 nan 0.000 0.565 186 G N 0.269 109.162 108.800 0.155 0.000 2.136 186 G HA2 -0.187 3.774 3.960 0.001 0.000 0.242 186 G HA3 -0.187 3.774 3.960 0.001 0.000 0.242 186 G C 0.688 175.651 174.900 0.105 0.000 0.989 186 G CA -0.214 44.948 45.100 0.104 0.000 0.682 186 G HN 0.756 nan 8.290 nan 0.000 0.522 187 G N -0.369 108.503 108.800 0.119 0.000 2.483 187 G HA2 0.425 4.386 3.960 0.001 0.000 0.248 187 G HA3 0.425 4.386 3.960 0.001 0.000 0.248 187 G C 0.027 174.957 174.900 0.050 0.000 1.248 187 G CA 0.155 45.304 45.100 0.081 0.000 0.838 187 G HN 0.509 nan 8.290 nan 0.000 0.566 188 N N 2.371 121.093 118.700 0.038 0.000 2.500 188 N HA 0.254 4.995 4.740 0.001 0.000 0.236 188 N C -0.989 174.532 175.510 0.019 0.000 1.022 188 N CA -2.522 50.542 53.050 0.023 0.000 0.935 188 N CB 1.787 40.285 38.487 0.017 0.000 1.147 188 N HN 0.116 nan 8.380 nan 0.000 0.512 189 P HA -0.136 nan 4.420 nan 0.000 0.221 189 P C 0.503 177.813 177.300 0.018 0.000 1.145 189 P CA 1.086 64.195 63.100 0.015 0.000 0.795 189 P CB 0.524 32.224 31.700 -0.000 0.000 0.775 190 K N -0.281 120.124 120.400 0.008 0.000 2.365 190 K HA 0.042 4.363 4.320 0.001 0.000 0.199 190 K C 1.216 177.813 176.600 -0.006 0.000 1.045 190 K CA 0.537 56.824 56.287 -0.001 0.000 0.962 190 K CB -0.149 32.348 32.500 -0.004 0.000 0.759 190 K HN -0.013 nan 8.250 nan 0.000 0.469 191 S N 0.768 116.466 115.700 -0.002 0.000 2.150 191 S HA 0.327 4.798 4.470 0.001 0.000 0.171 191 S C -1.145 173.455 174.600 -0.000 0.000 1.620 191 S CA -0.737 57.452 58.200 -0.018 0.000 1.190 191 S CB 0.128 63.306 63.200 -0.038 0.000 1.102 191 S HN -0.132 nan 8.310 nan 0.000 0.464 192 V N 3.685 123.622 119.914 0.038 0.000 2.448 192 V HA 0.529 4.649 4.120 0.001 0.000 0.295 192 V C 0.010 176.191 176.094 0.144 0.000 1.025 192 V CA -0.480 61.875 62.300 0.092 0.000 0.859 192 V CB 1.970 33.876 31.823 0.138 0.000 0.988 192 V HN 0.689 nan 8.190 nan 0.000 0.431 193 T N 6.518 121.139 114.554 0.112 0.000 2.770 193 T HA 0.584 4.934 4.350 0.001 0.000 0.283 193 T C -0.238 174.563 174.700 0.168 0.000 0.988 193 T CA -0.337 61.852 62.100 0.149 0.000 0.957 193 T CB 0.864 69.768 68.868 0.060 0.000 0.930 193 T HN 0.337 nan 8.240 nan 0.000 0.443 194 L N 4.819 126.131 121.223 0.147 0.000 2.371 194 L HA 0.673 5.013 4.340 0.001 0.000 0.272 194 L C -0.421 176.604 176.870 0.258 0.000 1.124 194 L CA -0.748 54.130 54.840 0.064 0.000 0.816 194 L CB 0.346 42.217 42.059 -0.315 0.000 1.129 194 L HN 0.629 nan 8.230 nan 0.000 0.448 195 F N 0.458 120.384 119.950 -0.040 0.000 2.619 195 F HA 0.938 5.466 4.527 0.001 0.000 0.308 195 F C -0.346 175.279 175.800 -0.291 0.000 1.097 195 F CA -1.376 56.612 58.000 -0.021 0.000 0.953 195 F CB 1.318 40.433 39.000 0.192 0.000 1.287 195 F HN 0.482 nan 8.300 nan 0.000 0.446 196 G N 0.824 109.293 108.800 -0.552 0.000 2.682 196 G HA2 0.579 4.540 3.960 0.001 0.000 0.303 196 G HA3 0.579 4.540 3.960 0.001 0.000 0.303 196 G C -2.278 172.259 174.900 -0.604 0.000 1.341 196 G CA -0.732 43.679 45.100 -1.149 0.000 0.784 196 G HN 0.881 nan 8.290 nan 0.000 0.497 197 E N -0.590 119.308 120.200 -0.503 0.000 2.392 197 E HA 0.543 4.893 4.350 0.001 0.000 0.279 197 E C 0.510 177.041 176.600 -0.113 0.000 0.964 197 E CA 0.133 56.456 56.400 -0.129 0.000 0.777 197 E CB 2.183 31.938 29.700 0.092 0.000 1.249 197 E HN 0.753 nan 8.360 nan 0.000 0.449 198 S N 1.399 117.113 115.700 0.024 0.000 4.106 198 S HA -0.401 4.069 4.470 0.001 0.000 0.541 198 S C 1.488 176.142 174.600 0.091 0.000 1.846 198 S CA 2.592 60.876 58.200 0.141 0.000 4.137 198 S CB -1.393 61.836 63.200 0.048 0.000 0.892 198 S HN 0.963 nan 8.310 nan 0.000 0.535 199 A N 0.913 123.631 122.820 -0.170 0.000 2.076 199 A HA 0.130 4.450 4.320 0.001 0.000 0.220 199 A C 2.357 179.680 177.584 -0.436 0.000 1.160 199 A CA 2.319 54.096 52.037 -0.433 0.000 0.653 199 A CB -1.520 16.799 19.000 -1.134 0.000 0.801 199 A HN 1.327 nan 8.150 nan 0.000 0.455 200 G N -0.282 108.305 108.800 -0.355 0.000 2.433 200 G HA2 -0.017 3.944 3.960 0.001 0.000 0.216 200 G HA3 -0.017 3.944 3.960 0.001 0.000 0.216 200 G C 1.803 176.492 174.900 -0.352 0.000 1.186 200 G CA 1.446 46.271 45.100 -0.459 0.000 0.779 200 G HN 0.779 nan 8.290 nan 0.000 0.543 201 A N 1.380 124.053 122.820 -0.245 0.000 1.873 201 A HA 0.110 4.430 4.320 0.001 0.000 0.218 201 A C 2.854 180.360 177.584 -0.130 0.000 1.193 201 A CA 2.796 54.733 52.037 -0.168 0.000 0.629 201 A CB -1.061 17.887 19.000 -0.086 0.000 0.826 201 A HN 0.995 nan 8.150 nan 0.000 0.447 202 A N -0.656 122.144 122.820 -0.033 0.000 1.978 202 A HA -0.086 4.234 4.320 0.001 0.000 0.220 202 A C 2.412 180.038 177.584 0.069 0.000 1.170 202 A CA 2.216 54.266 52.037 0.021 0.000 0.636 202 A CB -0.768 18.342 19.000 0.183 0.000 0.810 202 A HN 0.512 nan 8.150 nan 0.000 0.448 203 S N -0.466 115.256 115.700 0.037 0.000 2.357 203 S HA -0.102 4.369 4.470 0.001 0.000 0.221 203 S C 1.889 176.542 174.600 0.088 0.000 1.031 203 S CA 1.174 59.398 58.200 0.041 0.000 0.982 203 S CB -0.640 62.507 63.200 -0.089 0.000 0.853 203 S HN 0.337 nan 8.310 nan 0.000 0.458 204 V N 2.912 122.814 119.914 -0.021 0.000 2.250 204 V HA -0.265 3.856 4.120 0.001 0.000 0.250 204 V C 2.858 178.966 176.094 0.024 0.000 1.060 204 V CA 2.256 64.527 62.300 -0.048 0.000 1.030 204 V CB -1.272 30.466 31.823 -0.143 0.000 0.643 204 V HN 0.733 nan 8.190 nan 0.000 0.445 205 S N -0.298 115.378 115.700 -0.040 0.000 2.382 205 S HA -0.158 4.313 4.470 0.001 0.000 0.228 205 S C 1.982 176.665 174.600 0.140 0.000 1.027 205 S CA 1.671 59.865 58.200 -0.009 0.000 0.991 205 S CB -0.683 62.355 63.200 -0.270 0.000 0.823 205 S HN 0.503 nan 8.310 nan 0.000 0.469 206 L N 0.814 122.089 121.223 0.087 0.000 2.131 206 L HA -0.108 4.233 4.340 0.001 0.000 0.210 206 L C 2.984 179.870 176.870 0.026 0.000 1.092 206 L CA 1.470 56.324 54.840 0.024 0.000 0.759 206 L CB -0.657 41.421 42.059 0.030 0.000 0.903 206 L HN 0.443 nan 8.230 nan 0.000 0.435 207 H N -0.253 118.889 119.070 0.120 0.000 2.387 207 H HA -0.117 4.440 4.556 0.001 0.000 0.299 207 H C 2.347 177.833 175.328 0.263 0.000 1.090 207 H CA 1.349 57.457 56.048 0.099 0.000 1.332 207 H CB -0.035 29.667 29.762 -0.101 0.000 1.386 207 H HN 0.342 nan 8.280 nan 0.000 0.516 208 L N 0.417 121.902 121.223 0.437 0.000 2.191 208 L HA -0.172 4.168 4.340 0.001 0.000 0.212 208 L C 2.295 179.457 176.870 0.487 0.000 1.103 208 L CA 0.767 55.928 54.840 0.536 0.000 0.769 208 L CB -0.196 42.143 42.059 0.467 0.000 0.908 208 L HN 0.203 nan 8.230 nan 0.000 0.438 209 L N -1.957 119.423 121.223 0.262 0.000 2.354 209 L HA 0.056 4.396 4.340 0.001 0.000 0.212 209 L C 1.437 178.268 176.870 -0.065 0.000 1.091 209 L CA -0.095 54.833 54.840 0.146 0.000 0.828 209 L CB -0.110 41.906 42.059 -0.072 0.000 0.973 209 L HN 0.037 nan 8.230 nan 0.000 0.461 210 S N 1.289 116.820 115.700 -0.281 0.000 2.516 210 S HA 0.113 4.584 4.470 0.001 0.000 0.282 210 S C -1.256 172.912 174.600 -0.721 0.000 1.286 210 S CA -1.364 56.437 58.200 -0.665 0.000 1.066 210 S CB 0.833 63.191 63.200 -1.403 0.000 0.884 210 S HN -0.016 nan 8.310 nan 0.000 0.491 211 P HA 0.017 nan 4.420 nan 0.000 0.219 211 P C 1.569 178.597 177.300 -0.454 0.000 1.150 211 P CA 1.102 63.627 63.100 -0.958 0.000 0.814 211 P CB -0.363 31.054 31.700 -0.472 0.000 0.787 212 G N -0.059 108.539 108.800 -0.337 0.000 2.499 212 G HA2 -0.209 3.752 3.960 0.001 0.000 0.221 212 G HA3 -0.209 3.752 3.960 0.001 0.000 0.221 212 G C 1.434 176.322 174.900 -0.020 0.000 1.109 212 G CA 0.876 45.895 45.100 -0.136 0.000 0.749 212 G HN 0.296 nan 8.290 nan 0.000 0.568 213 S N -0.723 114.968 115.700 -0.014 0.000 2.512 213 S HA 0.136 4.606 4.470 0.001 0.000 0.216 213 S C 1.645 176.476 174.600 0.385 0.000 1.006 213 S CA -0.362 57.998 58.200 0.267 0.000 0.915 213 S CB -0.052 63.423 63.200 0.458 0.000 0.824 213 S HN 0.393 nan 8.310 nan 0.000 0.497 214 H N 2.460 121.594 119.070 0.107 0.000 2.496 214 H HA -0.062 4.495 4.556 0.001 0.000 0.296 214 H C 2.071 177.345 175.328 -0.090 0.000 1.107 214 H CA 1.301 57.346 56.048 -0.005 0.000 1.263 214 H CB -0.154 29.592 29.762 -0.025 0.000 1.369 214 H HN 0.522 nan 8.280 nan 0.000 0.541 215 S N -1.100 114.664 115.700 0.107 0.000 2.650 215 S HA 0.180 4.650 4.470 0.001 0.000 0.240 215 S C 1.282 175.925 174.600 0.071 0.000 1.007 215 S CA -0.397 57.823 58.200 0.034 0.000 0.984 215 S CB -0.053 63.174 63.200 0.045 0.000 0.910 215 S HN 0.232 nan 8.310 nan 0.000 0.509 216 L N 0.975 122.307 121.223 0.182 0.000 2.607 216 L HA 0.492 4.832 4.340 0.001 0.000 0.228 216 L C 0.212 177.280 176.870 0.330 0.000 1.123 216 L CA -0.137 54.846 54.840 0.237 0.000 0.890 216 L CB -0.170 42.042 42.059 0.256 0.000 1.103 216 L HN 0.576 nan 8.230 nan 0.000 0.468 217 F N -4.568 115.404 119.950 0.038 0.000 2.831 217 F HA 0.524 5.051 4.527 0.001 0.000 0.318 217 F C 0.218 176.037 175.800 0.032 0.000 1.174 217 F CA -0.882 57.135 58.000 0.027 0.000 0.918 217 F CB 0.804 39.815 39.000 0.019 0.000 1.364 217 F HN -0.384 nan 8.300 nan 0.000 0.475 218 T N -0.837 113.721 114.554 0.007 0.000 3.182 218 T HA 0.406 4.757 4.350 0.001 0.000 0.244 218 T C 0.462 175.133 174.700 -0.049 0.000 0.981 218 T CA 0.217 62.252 62.100 -0.109 0.000 1.182 218 T CB 0.197 69.045 68.868 -0.034 0.000 1.043 218 T HN 0.462 nan 8.240 nan 0.000 0.424 219 R N 0.031 120.628 120.500 0.161 0.000 2.960 219 R HA 0.836 5.176 4.340 0.001 0.000 0.249 219 R C -1.528 175.042 176.300 0.451 0.000 1.192 219 R CA -0.754 55.482 56.100 0.226 0.000 1.035 219 R CB 1.884 32.170 30.300 -0.023 0.000 1.234 219 R HN 0.345 nan 8.270 nan 0.000 0.493 220 A N 1.094 124.186 122.820 0.452 0.000 2.515 220 A HA 0.700 5.021 4.320 0.001 0.000 0.298 220 A C -1.242 176.440 177.584 0.165 0.000 1.059 220 A CA -0.591 51.629 52.037 0.305 0.000 0.698 220 A CB 1.197 20.352 19.000 0.259 0.000 1.289 220 A HN 0.556 nan 8.150 nan 0.000 0.404 221 I N 1.124 121.731 120.570 0.061 0.000 2.582 221 I HA 0.479 4.650 4.170 0.001 0.000 0.292 221 I C -1.483 174.621 176.117 -0.023 0.000 1.066 221 I CA -0.665 60.582 61.300 -0.087 0.000 1.053 221 I CB 2.231 40.180 38.000 -0.085 0.000 1.241 221 I HN 0.411 nan 8.210 nan 0.000 0.421 222 L N 5.816 126.997 121.223 -0.070 0.000 2.415 222 L HA 0.418 4.758 4.340 0.001 0.000 0.268 222 L C -0.699 176.159 176.870 -0.020 0.000 0.984 222 L CA -0.268 54.516 54.840 -0.094 0.000 0.853 222 L CB 1.638 43.566 42.059 -0.219 0.000 1.215 222 L HN 0.495 nan 8.230 nan 0.000 0.419 223 Q N 1.697 121.540 119.800 0.072 0.000 2.307 223 Q HA 0.506 4.846 4.340 0.001 0.000 0.262 223 Q C -0.050 175.996 176.000 0.077 0.000 0.961 223 Q CA -0.782 55.124 55.803 0.170 0.000 0.882 223 Q CB 1.531 30.462 28.738 0.321 0.000 1.264 223 Q HN 0.564 nan 8.270 nan 0.000 0.446 224 S N 1.405 117.132 115.700 0.044 0.000 3.315 224 S HA -0.082 4.388 4.470 0.001 0.000 0.294 224 S C 0.164 174.890 174.600 0.210 0.000 0.856 224 S CA 0.513 58.755 58.200 0.068 0.000 1.370 224 S CB -1.213 61.979 63.200 -0.013 0.000 1.080 224 S HN 1.027 nan 8.310 nan 0.000 0.483 225 G N 0.158 109.055 108.800 0.162 0.000 2.368 225 G HA2 0.538 4.498 3.960 0.001 0.000 0.303 225 G HA3 0.538 4.498 3.960 0.001 0.000 0.303 225 G C -1.053 173.769 174.900 -0.131 0.000 1.590 225 G CA -0.174 45.040 45.100 0.189 0.000 0.938 225 G HN 1.445 nan 8.290 nan 0.000 0.675 226 S N -0.632 114.891 115.700 -0.295 0.000 2.580 226 S HA 0.492 4.962 4.470 0.001 0.000 0.281 226 S C 0.493 174.762 174.600 -0.551 0.000 1.129 226 S CA -0.163 57.712 58.200 -0.541 0.000 0.862 226 S CB 0.867 63.666 63.200 -0.667 0.000 1.090 226 S HN 2.023 nan 8.310 nan 0.000 0.451 227 F N 2.154 121.868 119.950 -0.393 0.000 2.161 227 F HA -0.124 4.404 4.527 0.001 0.000 0.300 227 F C 1.899 177.502 175.800 -0.328 0.000 1.089 227 F CA 1.669 59.489 58.000 -0.301 0.000 1.282 227 F CB -0.684 38.216 39.000 -0.167 0.000 1.010 227 F HN 0.687 nan 8.300 nan 0.000 0.485 228 N N 1.952 119.979 118.700 -1.121 0.000 2.609 228 N HA -0.035 4.705 4.740 0.001 0.000 0.190 228 N C 0.553 175.741 175.510 -0.536 0.000 1.157 228 N CA 0.727 53.345 53.050 -0.720 0.000 0.918 228 N CB -0.849 37.186 38.487 -0.754 0.000 0.978 228 N HN 0.492 nan 8.380 nan 0.000 0.448 229 A N 2.013 124.397 122.820 -0.726 0.000 2.445 229 A HA 0.242 4.563 4.320 0.001 0.000 0.242 229 A C -0.826 176.221 177.584 -0.896 0.000 1.075 229 A CA -1.057 50.404 52.037 -0.960 0.000 0.777 229 A CB 0.313 18.366 19.000 -1.578 0.000 1.013 229 A HN 0.121 nan 8.150 nan 0.000 0.493 230 P HA -0.147 nan 4.420 nan 0.000 0.218 230 P C 1.086 178.178 177.300 -0.347 0.000 1.148 230 P CA 1.585 64.392 63.100 -0.487 0.000 0.822 230 P CB -0.170 31.181 31.700 -0.582 0.000 0.784 231 W N -1.319 119.785 121.300 -0.327 0.000 3.345 231 W HA 0.582 5.242 4.660 0.001 0.000 0.282 231 W C 0.875 177.322 176.519 -0.120 0.000 1.302 231 W CA 0.249 57.457 57.345 -0.228 0.000 1.724 231 W CB -0.943 28.339 29.460 -0.297 0.000 1.104 231 W HN -0.090 nan 8.180 nan 0.000 0.694 232 A N 0.883 123.564 122.820 -0.232 0.000 2.140 232 A HA 0.381 4.702 4.320 0.001 0.000 0.209 232 A C 0.548 178.073 177.584 -0.099 0.000 1.181 232 A CA 0.568 52.544 52.037 -0.101 0.000 0.824 232 A CB -0.089 18.579 19.000 -0.554 0.000 0.879 232 A HN 0.008 nan 8.150 nan 0.000 0.480 233 V N 0.234 120.078 119.914 -0.117 0.000 2.789 233 V HA 0.489 4.609 4.120 0.001 0.000 0.311 233 V C -0.573 175.466 176.094 -0.091 0.000 1.073 233 V CA -0.553 61.675 62.300 -0.120 0.000 0.921 233 V CB 1.950 33.733 31.823 -0.068 0.000 1.009 233 V HN 0.204 nan 8.190 nan 0.000 0.426 234 T N 2.180 116.673 114.554 -0.102 0.000 2.855 234 T HA 0.445 4.796 4.350 0.001 0.000 0.281 234 T C 0.165 174.840 174.700 -0.042 0.000 1.007 234 T CA -0.443 61.610 62.100 -0.078 0.000 1.009 234 T CB 1.500 70.303 68.868 -0.110 0.000 0.983 234 T HN 0.935 nan 8.240 nan 0.000 0.455 235 S N 2.242 117.934 115.700 -0.013 0.000 2.579 235 S HA 0.145 4.615 4.470 0.001 0.000 0.275 235 S C 1.281 175.902 174.600 0.035 0.000 1.345 235 S CA -0.740 57.477 58.200 0.029 0.000 1.031 235 S CB 0.291 63.537 63.200 0.077 0.000 0.892 235 S HN 0.553 nan 8.310 nan 0.000 0.529 236 L N 1.992 123.249 121.223 0.057 0.000 2.349 236 L HA -0.027 4.313 4.340 0.001 0.000 0.220 236 L C 1.782 178.724 176.870 0.119 0.000 1.130 236 L CA 1.557 56.436 54.840 0.066 0.000 0.791 236 L CB -0.848 41.249 42.059 0.062 0.000 0.918 236 L HN 0.918 nan 8.230 nan 0.000 0.444 237 Y N -0.265 120.028 120.300 -0.011 0.000 2.177 237 Y HA -0.185 4.365 4.550 0.001 0.000 0.291 237 Y C 2.320 178.209 175.900 -0.019 0.000 1.117 237 Y CA 1.442 59.536 58.100 -0.010 0.000 1.114 237 Y CB 0.110 38.567 38.460 -0.005 0.000 1.017 237 Y HN 0.207 nan 8.280 nan 0.000 0.505 238 E N 0.915 120.971 120.200 -0.240 0.000 2.077 238 E HA -0.212 4.138 4.350 0.001 0.000 0.193 238 E C 2.300 178.764 176.600 -0.226 0.000 0.989 238 E CA 1.006 57.204 56.400 -0.337 0.000 0.800 238 E CB -0.345 29.217 29.700 -0.229 0.000 0.746 238 E HN 0.593 nan 8.360 nan 0.000 0.452 239 A N 1.846 124.587 122.820 -0.131 0.000 1.896 239 A HA -0.310 4.011 4.320 0.001 0.000 0.220 239 A C 2.121 179.664 177.584 -0.067 0.000 1.206 239 A CA 1.851 53.833 52.037 -0.091 0.000 0.647 239 A CB -0.515 18.471 19.000 -0.023 0.000 0.828 239 A HN 0.093 nan 8.150 nan 0.000 0.455 240 R N -1.278 119.199 120.500 -0.039 0.000 2.061 240 R HA -0.148 4.193 4.340 0.001 0.000 0.230 240 R C 2.231 178.499 176.300 -0.053 0.000 1.140 240 R CA 1.533 57.625 56.100 -0.013 0.000 0.940 240 R CB -0.747 29.579 30.300 0.045 0.000 0.839 240 R HN 0.650 nan 8.270 nan 0.000 0.429 241 N N 0.710 119.325 118.700 -0.142 0.000 2.133 241 N HA -0.209 4.532 4.740 0.001 0.000 0.193 241 N C 1.700 177.145 175.510 -0.107 0.000 1.012 241 N CA 1.656 54.607 53.050 -0.164 0.000 0.871 241 N CB 0.014 38.292 38.487 -0.349 0.000 1.011 241 N HN 0.149 nan 8.380 nan 0.000 0.435 242 R N -1.534 118.883 120.500 -0.138 0.000 2.093 242 R HA 0.091 4.431 4.340 0.001 0.000 0.224 242 R C 1.957 178.285 176.300 0.047 0.000 1.101 242 R CA 1.417 57.440 56.100 -0.128 0.000 0.979 242 R CB -0.249 29.815 30.300 -0.394 0.000 0.877 242 R HN 0.193 nan 8.270 nan 0.000 0.441 243 T N 1.573 116.167 114.554 0.066 0.000 2.821 243 T HA -0.045 4.306 4.350 0.001 0.000 0.267 243 T C 1.789 176.530 174.700 0.069 0.000 1.046 243 T CA 0.976 63.149 62.100 0.123 0.000 1.139 243 T CB -0.046 68.858 68.868 0.059 0.000 0.871 243 T HN 0.107 nan 8.240 nan 0.000 0.454 244 L N 0.891 122.137 121.223 0.037 0.000 2.044 244 L HA -0.056 4.284 4.340 0.001 0.000 0.205 244 L C 2.546 179.444 176.870 0.047 0.000 1.075 244 L CA 0.987 55.846 54.840 0.033 0.000 0.747 244 L CB -0.746 41.327 42.059 0.023 0.000 0.903 244 L HN 0.162 nan 8.230 nan 0.000 0.435 245 N N 0.600 119.328 118.700 0.047 0.000 2.094 245 N HA -0.217 4.524 4.740 0.001 0.000 0.191 245 N C 1.760 177.330 175.510 0.100 0.000 1.023 245 N CA 1.210 54.298 53.050 0.063 0.000 0.857 245 N CB -0.456 38.062 38.487 0.053 0.000 1.013 245 N HN 0.161 nan 8.380 nan 0.000 0.426 246 L N 0.551 121.857 121.223 0.139 0.000 2.083 246 L HA -0.031 4.310 4.340 0.001 0.000 0.209 246 L C 2.001 178.932 176.870 0.100 0.000 1.083 246 L CA 1.480 56.416 54.840 0.159 0.000 0.752 246 L CB -0.688 41.502 42.059 0.217 0.000 0.899 246 L HN 0.143 nan 8.230 nan 0.000 0.433 247 A N -0.082 122.781 122.820 0.072 0.000 1.858 247 A HA -0.280 4.040 4.320 0.001 0.000 0.216 247 A C 2.384 179.997 177.584 0.050 0.000 1.190 247 A CA 2.045 54.111 52.037 0.050 0.000 0.617 247 A CB -0.726 18.293 19.000 0.032 0.000 0.827 247 A HN 0.526 nan 8.150 nan 0.000 0.443 248 K N -0.160 120.269 120.400 0.048 0.000 2.001 248 K HA -0.143 4.178 4.320 0.001 0.000 0.214 248 K C 1.734 178.362 176.600 0.046 0.000 1.050 248 K CA 1.946 58.258 56.287 0.041 0.000 0.934 248 K CB -0.565 31.958 32.500 0.037 0.000 0.718 248 K HN 0.365 nan 8.250 nan 0.000 0.443 249 L N 0.874 122.135 121.223 0.063 0.000 2.450 249 L HA -0.133 4.208 4.340 0.001 0.000 0.225 249 L C 1.526 178.436 176.870 0.066 0.000 1.145 249 L CA 1.610 56.492 54.840 0.070 0.000 0.801 249 L CB -0.446 41.682 42.059 0.115 0.000 0.924 249 L HN 0.581 nan 8.230 nan 0.000 0.447 250 T N -4.502 110.089 114.554 0.062 0.000 3.339 250 T HA 0.335 4.685 4.350 0.001 0.000 0.292 250 T C 1.012 175.738 174.700 0.043 0.000 1.012 250 T CA 0.096 62.229 62.100 0.056 0.000 0.937 250 T CB 0.525 69.432 68.868 0.065 0.000 1.164 250 T HN 0.291 nan 8.240 nan 0.000 0.509 251 G N 0.383 109.205 108.800 0.037 0.000 2.395 251 G HA2 -0.261 3.699 3.960 0.001 0.000 0.300 251 G HA3 -0.261 3.699 3.960 0.001 0.000 0.300 251 G C 0.617 175.535 174.900 0.031 0.000 0.998 251 G CA 0.169 45.287 45.100 0.030 0.000 1.046 251 G HN 0.658 nan 8.290 nan 0.000 0.513 252 c N 0.467 119.087 118.600 0.034 0.000 3.336 252 c HA 0.414 4.985 4.570 0.001 0.000 0.291 252 c C 1.739 175.845 174.090 0.027 0.000 1.363 252 c CA 0.280 56.629 56.329 0.032 0.000 1.737 252 c CB -0.851 41.682 42.510 0.038 0.000 2.274 252 c HN 0.727 nan 8.230 nan 0.000 0.663 253 S N 1.537 117.252 115.700 0.026 0.000 2.559 253 S HA 0.347 4.818 4.470 0.001 0.000 0.282 253 S C 0.126 174.738 174.600 0.020 0.000 1.336 253 S CA 0.555 58.769 58.200 0.023 0.000 1.037 253 S CB 0.673 63.887 63.200 0.023 0.000 0.853 253 S HN 0.576 nan 8.310 nan 0.000 0.523 254 R N -0.011 120.500 120.500 0.018 0.000 2.826 254 R HA 0.401 4.742 4.340 0.001 0.000 0.269 254 R C 0.331 176.641 176.300 0.016 0.000 1.031 254 R CA -0.552 55.558 56.100 0.017 0.000 0.900 254 R CB 0.381 30.691 30.300 0.016 0.000 1.318 254 R HN 0.644 nan 8.270 nan 0.000 0.447 255 E N -0.320 119.888 120.200 0.014 0.000 2.176 255 E HA 0.225 4.575 4.350 0.001 0.000 0.194 255 E C -0.332 176.276 176.600 0.013 0.000 0.947 255 E CA -0.041 56.367 56.400 0.014 0.000 0.960 255 E CB 0.054 29.761 29.700 0.013 0.000 1.002 255 E HN 0.401 nan 8.360 nan 0.000 0.479 256 N N 1.597 120.304 118.700 0.012 0.000 2.438 256 N HA -0.076 4.664 4.740 0.001 0.000 0.267 256 N C 0.404 175.921 175.510 0.011 0.000 1.222 256 N CA 0.166 53.223 53.050 0.012 0.000 0.930 256 N CB 0.635 39.130 38.487 0.012 0.000 1.083 256 N HN 0.299 nan 8.380 nan 0.000 0.476 257 E N 1.953 122.159 120.200 0.010 0.000 2.038 257 E HA -0.184 4.166 4.350 0.001 0.000 0.195 257 E C 1.269 177.872 176.600 0.004 0.000 1.000 257 E CA 1.631 58.035 56.400 0.007 0.000 0.803 257 E CB 0.018 29.722 29.700 0.007 0.000 0.750 257 E HN 0.667 nan 8.360 nan 0.000 0.448 258 T N 1.218 115.777 114.554 0.008 0.000 2.721 258 T HA -0.210 4.140 4.350 0.001 0.000 0.268 258 T C 1.614 176.324 174.700 0.016 0.000 1.038 258 T CA 1.442 63.549 62.100 0.011 0.000 1.145 258 T CB -0.252 68.624 68.868 0.014 0.000 0.858 258 T HN 0.262 nan 8.240 nan 0.000 0.459 259 E N 0.484 120.693 120.200 0.015 0.000 2.077 259 E HA -0.084 4.267 4.350 0.001 0.000 0.193 259 E C 2.206 178.819 176.600 0.021 0.000 0.989 259 E CA 0.972 57.384 56.400 0.019 0.000 0.800 259 E CB -0.291 29.419 29.700 0.017 0.000 0.746 259 E HN 0.531 nan 8.360 nan 0.000 0.452 260 I N 1.105 121.682 120.570 0.013 0.000 2.335 260 I HA -0.267 3.903 4.170 0.001 0.000 0.251 260 I C 2.139 178.260 176.117 0.007 0.000 1.129 260 I CA 0.713 62.018 61.300 0.009 0.000 1.402 260 I CB -0.464 37.534 38.000 -0.004 0.000 1.069 260 I HN 0.153 nan 8.210 nan 0.000 0.424 261 I N 1.034 121.606 120.570 0.003 0.000 2.286 261 I HA -0.205 3.965 4.170 0.001 0.000 0.245 261 I C 2.530 178.701 176.117 0.090 0.000 1.104 261 I CA 1.365 62.680 61.300 0.025 0.000 1.397 261 I CB -1.271 36.742 38.000 0.021 0.000 1.072 261 I HN 0.163 nan 8.210 nan 0.000 0.417 262 K N 0.915 121.352 120.400 0.062 0.000 2.020 262 K HA -0.237 4.084 4.320 0.001 0.000 0.212 262 K C 2.490 179.128 176.600 0.062 0.000 1.050 262 K CA 1.996 58.319 56.287 0.059 0.000 0.929 262 K CB -0.870 31.654 32.500 0.038 0.000 0.714 262 K HN 0.380 nan 8.250 nan 0.000 0.443 263 c N 0.291 118.923 118.600 0.052 0.000 2.336 263 c HA -0.184 4.387 4.570 0.001 0.000 0.275 263 c C 2.470 176.605 174.090 0.074 0.000 1.175 263 c CA 1.481 57.841 56.329 0.052 0.000 1.771 263 c CB -1.150 41.385 42.510 0.043 0.000 2.030 263 c HN 0.583 nan 8.230 nan 0.000 0.442 264 L N 0.009 121.294 121.223 0.104 0.000 2.141 264 L HA -0.064 4.277 4.340 0.001 0.000 0.209 264 L C 2.932 179.932 176.870 0.218 0.000 1.094 264 L CA 1.247 56.186 54.840 0.166 0.000 0.763 264 L CB -0.692 41.478 42.059 0.186 0.000 0.908 264 L HN 0.337 nan 8.230 nan 0.000 0.437 265 R N 0.010 120.639 120.500 0.215 0.000 2.303 265 R HA -0.131 4.209 4.340 0.001 0.000 0.225 265 R C 1.270 177.592 176.300 0.038 0.000 1.114 265 R CA 0.814 56.985 56.100 0.119 0.000 1.007 265 R CB -0.233 30.129 30.300 0.104 0.000 0.861 265 R HN 0.491 nan 8.270 nan 0.000 0.471 266 N N -0.143 118.588 118.700 0.051 0.000 2.294 266 N HA 0.020 4.761 4.740 0.001 0.000 0.186 266 N C -0.082 175.441 175.510 0.023 0.000 1.107 266 N CA 0.163 53.228 53.050 0.026 0.000 0.884 266 N CB 0.652 39.155 38.487 0.027 0.000 1.030 266 N HN 0.067 nan 8.380 nan 0.000 0.482 267 K N 1.518 121.941 120.400 0.037 0.000 2.230 267 K HA 0.010 4.330 4.320 0.001 0.000 0.253 267 K C -0.182 176.427 176.600 0.014 0.000 1.008 267 K CA -0.200 56.106 56.287 0.032 0.000 0.910 267 K CB 0.528 33.058 32.500 0.050 0.000 0.994 267 K HN 0.035 nan 8.250 nan 0.000 0.495 268 D N 1.100 121.507 120.400 0.012 0.000 2.308 268 D HA 0.073 4.714 4.640 0.001 0.000 0.251 268 D C -1.718 174.580 176.300 -0.003 0.000 1.127 268 D CA -1.716 52.284 54.000 0.000 0.000 0.876 268 D CB 1.078 41.881 40.800 0.005 0.000 1.176 268 D HN 0.033 nan 8.370 nan 0.000 0.446 269 P HA -0.295 nan 4.420 nan 0.000 0.224 269 P C 1.104 178.400 177.300 -0.007 0.000 1.153 269 P CA 1.761 64.843 63.100 -0.029 0.000 0.947 269 P CB 0.117 31.795 31.700 -0.037 0.000 0.790 270 Q N -1.055 118.745 119.800 0.001 0.000 2.135 270 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 270 Q C 2.262 178.280 176.000 0.030 0.000 0.981 270 Q CA 1.591 57.402 55.803 0.014 0.000 0.856 270 Q CB -0.504 28.242 28.738 0.013 0.000 0.902 270 Q HN 0.392 nan 8.270 nan 0.000 0.425 271 E N -0.291 119.928 120.200 0.032 0.000 2.150 271 E HA -0.177 4.173 4.350 0.001 0.000 0.193 271 E C 1.629 178.267 176.600 0.062 0.000 0.985 271 E CA 0.792 57.222 56.400 0.049 0.000 0.814 271 E CB 0.032 29.759 29.700 0.044 0.000 0.752 271 E HN 0.376 nan 8.360 nan 0.000 0.466 272 I N 0.459 121.058 120.570 0.048 0.000 2.193 272 I HA -0.260 3.911 4.170 0.001 0.000 0.240 272 I C 2.248 178.387 176.117 0.037 0.000 1.084 272 I CA 0.680 62.008 61.300 0.047 0.000 1.365 272 I CB -0.088 37.934 38.000 0.036 0.000 1.064 272 I HN 0.148 nan 8.210 nan 0.000 0.410 273 L N 0.003 121.238 121.223 0.021 0.000 2.137 273 L HA -0.268 4.073 4.340 0.001 0.000 0.213 273 L C 2.478 179.365 176.870 0.029 0.000 1.085 273 L CA 1.111 55.961 54.840 0.017 0.000 0.760 273 L CB -0.440 41.626 42.059 0.011 0.000 0.893 273 L HN 0.320 nan 8.230 nan 0.000 0.434 274 L N -0.275 120.983 121.223 0.059 0.000 2.044 274 L HA -0.151 4.189 4.340 0.001 0.000 0.205 274 L C 1.961 178.911 176.870 0.133 0.000 1.075 274 L CA 1.841 56.736 54.840 0.093 0.000 0.747 274 L CB -0.333 41.803 42.059 0.129 0.000 0.903 274 L HN 0.216 nan 8.230 nan 0.000 0.435 275 N N -0.945 117.870 118.700 0.191 0.000 2.331 275 N HA -0.140 4.600 4.740 0.001 0.000 0.180 275 N C 1.497 177.122 175.510 0.192 0.000 1.019 275 N CA 0.689 53.929 53.050 0.318 0.000 0.881 275 N CB -0.009 38.632 38.487 0.257 0.000 0.972 275 N HN 0.362 nan 8.380 nan 0.000 0.435 276 E N 0.993 121.261 120.200 0.115 0.000 2.113 276 E HA -0.322 4.029 4.350 0.001 0.000 0.210 276 E C 1.999 178.627 176.600 0.048 0.000 1.040 276 E CA 1.426 57.929 56.400 0.171 0.000 0.847 276 E CB -0.246 29.528 29.700 0.123 0.000 0.755 276 E HN 0.471 nan 8.360 nan 0.000 0.459 277 A N 0.207 122.894 122.820 -0.222 0.000 2.032 277 A HA -0.180 4.140 4.320 0.001 0.000 0.221 277 A C 1.679 179.022 177.584 -0.401 0.000 1.165 277 A CA 1.377 53.150 52.037 -0.439 0.000 0.645 277 A CB -0.649 17.873 19.000 -0.796 0.000 0.807 277 A HN 0.273 nan 8.150 nan 0.000 0.453 278 F N -0.938 119.068 119.950 0.093 0.000 2.695 278 F HA 0.106 4.634 4.527 0.001 0.000 0.303 278 F C 1.790 177.629 175.800 0.065 0.000 1.091 278 F CA 0.312 58.357 58.000 0.076 0.000 1.300 278 F CB 0.412 39.454 39.000 0.070 0.000 1.071 278 F HN 0.094 nan 8.300 nan 0.000 0.578 279 V N -1.529 118.499 119.914 0.191 0.000 3.380 279 V HA 0.035 4.155 4.120 0.001 0.000 0.268 279 V C 0.688 176.804 176.094 0.037 0.000 1.168 279 V CA 0.196 62.567 62.300 0.118 0.000 1.156 279 V CB -1.591 30.290 31.823 0.097 0.000 0.785 279 V HN 0.084 nan 8.190 nan 0.000 0.487 280 V N -3.186 116.754 119.914 0.044 0.000 2.850 280 V HA 0.605 4.725 4.120 0.001 0.000 0.315 280 V C -0.571 175.576 176.094 0.088 0.000 1.064 280 V CA -1.374 60.938 62.300 0.021 0.000 0.979 280 V CB 1.131 32.944 31.823 -0.017 0.000 1.039 280 V HN 0.123 nan 8.190 nan 0.000 0.452 281 P HA -0.048 nan 4.420 nan 0.000 0.213 281 P C -0.007 177.426 177.300 0.222 0.000 1.170 281 P CA 1.411 64.582 63.100 0.119 0.000 0.893 281 P CB 0.170 31.925 31.700 0.091 0.000 0.784 282 Y N -1.051 119.265 120.300 0.027 0.000 2.576 282 Y HA 0.569 5.120 4.550 0.001 0.000 0.346 282 Y C 0.013 175.915 175.900 0.004 0.000 1.018 282 Y CA -0.895 57.221 58.100 0.025 0.000 1.050 282 Y CB 2.231 40.705 38.460 0.024 0.000 1.280 282 Y HN -0.032 nan 8.280 nan 0.000 0.474 283 G N 0.745 109.281 108.800 -0.441 0.000 2.788 283 G HA2 0.599 4.559 3.960 0.001 0.000 0.293 283 G HA3 0.599 4.559 3.960 0.001 0.000 0.293 283 G C -1.269 173.259 174.900 -0.620 0.000 1.305 283 G CA -0.711 44.146 45.100 -0.405 0.000 1.005 283 G HN 0.639 nan 8.290 nan 0.000 0.496 284 T N -2.589 111.722 114.554 -0.405 0.000 2.901 284 T HA 0.563 4.913 4.350 0.001 0.000 0.293 284 T C -2.272 172.234 174.700 -0.323 0.000 1.084 284 T CA -1.583 60.245 62.100 -0.454 0.000 1.008 284 T CB 2.205 70.833 68.868 -0.401 0.000 1.170 284 T HN 0.126 nan 8.240 nan 0.000 0.509 285 P HA 0.010 nan 4.420 nan 0.000 0.221 285 P C 0.813 178.078 177.300 -0.057 0.000 1.141 285 P CA 0.861 63.889 63.100 -0.121 0.000 0.794 285 P CB -0.015 31.672 31.700 -0.022 0.000 0.764 286 L N -2.384 118.748 121.223 -0.152 0.000 2.766 286 L HA 0.146 4.486 4.340 0.001 0.000 0.242 286 L C 0.451 177.215 176.870 -0.176 0.000 1.136 286 L CA 0.070 54.780 54.840 -0.216 0.000 0.933 286 L CB -0.026 41.809 42.059 -0.374 0.000 1.241 286 L HN -0.293 nan 8.230 nan 0.000 0.522 287 S N 0.519 116.134 115.700 -0.142 0.000 2.555 287 S HA 0.046 4.517 4.470 0.001 0.000 0.293 287 S C 0.314 174.879 174.600 -0.057 0.000 1.248 287 S CA -0.076 58.064 58.200 -0.101 0.000 1.096 287 S CB 0.701 63.831 63.200 -0.116 0.000 0.881 287 S HN -0.046 nan 8.310 nan 0.000 0.498 288 V N 5.879 125.785 119.914 -0.014 0.000 2.218 288 V HA 0.109 4.229 4.120 0.001 0.000 0.261 288 V C 1.174 177.274 176.094 0.010 0.000 1.142 288 V CA -0.545 61.781 62.300 0.043 0.000 0.965 288 V CB -0.025 31.886 31.823 0.147 0.000 1.190 288 V HN 0.790 nan 8.190 nan 0.000 0.478 289 N N 3.022 121.724 118.700 0.005 0.000 2.069 289 N HA -0.098 4.642 4.740 0.001 0.000 0.191 289 N C 0.232 175.566 175.510 -0.292 0.000 1.031 289 N CA 1.622 54.605 53.050 -0.111 0.000 0.852 289 N CB 0.022 38.503 38.487 -0.011 0.000 1.018 289 N HN 0.517 nan 8.380 nan 0.000 0.423 290 F N 0.253 120.238 119.950 0.058 0.000 2.434 290 F HA 0.510 5.037 4.527 0.001 0.000 0.367 290 F C 0.850 176.655 175.800 0.009 0.000 1.093 290 F CA -0.791 57.262 58.000 0.089 0.000 1.085 290 F CB 1.661 40.773 39.000 0.188 0.000 1.322 290 F HN -0.150 nan 8.300 nan 0.000 0.452 291 G N 2.349 111.087 108.800 -0.103 0.000 3.140 291 G HA2 0.665 4.626 3.960 0.001 0.000 0.271 291 G HA3 0.665 4.626 3.960 0.001 0.000 0.271 291 G C -3.127 171.381 174.900 -0.654 0.000 1.370 291 G CA -2.214 42.502 45.100 -0.639 0.000 1.014 291 G HN 0.104 nan 8.290 nan 0.000 0.541 292 P HA 0.233 nan 4.420 nan 0.000 0.266 292 P C -0.093 177.051 177.300 -0.259 0.000 1.195 292 P CA 0.309 63.079 63.100 -0.549 0.000 0.768 292 P CB 0.869 32.166 31.700 -0.673 0.000 0.838 293 T N -1.811 112.676 114.554 -0.112 0.000 2.865 293 T HA 0.394 4.745 4.350 0.001 0.000 0.294 293 T C -0.432 174.258 174.700 -0.018 0.000 1.119 293 T CA -0.897 61.170 62.100 -0.055 0.000 1.007 293 T CB 0.537 69.399 68.868 -0.010 0.000 1.225 293 T HN -0.021 nan 8.240 nan 0.000 0.515 294 V N 3.201 123.110 119.914 -0.008 0.000 2.364 294 V HA 0.164 4.285 4.120 0.001 0.000 0.252 294 V C 0.932 177.047 176.094 0.035 0.000 1.075 294 V CA 0.024 62.327 62.300 0.005 0.000 1.033 294 V CB -0.584 31.238 31.823 -0.002 0.000 1.116 294 V HN 1.048 nan 8.190 nan 0.000 0.488 295 D N 3.078 123.516 120.400 0.064 0.000 2.360 295 D HA 0.103 4.744 4.640 0.001 0.000 0.210 295 D C 1.551 177.904 176.300 0.088 0.000 1.047 295 D CA 0.625 54.682 54.000 0.094 0.000 0.854 295 D CB 0.465 41.359 40.800 0.157 0.000 0.936 295 D HN 0.702 nan 8.370 nan 0.000 0.514 296 G N 0.911 109.750 108.800 0.064 0.000 2.186 296 G HA2 -0.360 3.600 3.960 0.001 0.000 0.266 296 G HA3 -0.360 3.600 3.960 0.001 0.000 0.266 296 G C 0.560 175.504 174.900 0.074 0.000 0.982 296 G CA 0.972 46.101 45.100 0.049 0.000 0.670 296 G HN 0.533 nan 8.290 nan 0.000 0.533 297 D N -1.409 119.074 120.400 0.137 0.000 3.094 297 D HA 0.213 4.853 4.640 0.001 0.000 0.267 297 D C 1.823 178.245 176.300 0.204 0.000 1.542 297 D CA 0.487 54.614 54.000 0.210 0.000 1.157 297 D CB -0.438 40.561 40.800 0.331 0.000 1.098 297 D HN 0.138 nan 8.370 nan 0.000 0.340 298 F N 1.130 121.127 119.950 0.079 0.000 2.113 298 F HA 0.207 4.734 4.527 0.001 0.000 0.297 298 F C 0.730 176.420 175.800 -0.183 0.000 1.103 298 F CA 0.923 58.795 58.000 -0.214 0.000 1.248 298 F CB 0.229 38.899 39.000 -0.549 0.000 0.999 298 F HN -0.060 nan 8.300 nan 0.000 0.475 299 L N 1.276 122.551 121.223 0.087 0.000 2.272 299 L HA 0.204 4.544 4.340 0.001 0.000 0.289 299 L C 0.686 177.537 176.870 -0.032 0.000 1.032 299 L CA -0.155 54.666 54.840 -0.031 0.000 0.810 299 L CB 1.469 43.525 42.059 -0.005 0.000 1.205 299 L HN 0.135 nan 8.230 nan 0.000 0.422 300 T N -1.950 112.560 114.554 -0.074 0.000 3.145 300 T HA 0.210 4.560 4.350 0.001 0.000 0.255 300 T C -0.068 174.610 174.700 -0.036 0.000 1.039 300 T CA -0.354 61.719 62.100 -0.046 0.000 0.928 300 T CB 0.008 68.838 68.868 -0.063 0.000 1.029 300 T HN 0.576 nan 8.240 nan 0.000 0.554 301 D N -0.003 120.372 120.400 -0.041 0.000 2.997 301 D HA 0.075 4.716 4.640 0.001 0.000 0.276 301 D C -1.081 175.193 176.300 -0.044 0.000 1.141 301 D CA -0.667 53.315 54.000 -0.031 0.000 0.727 301 D CB 0.478 41.261 40.800 -0.029 0.000 1.306 301 D HN 0.073 nan 8.370 nan 0.000 0.439 302 M N 2.364 121.950 119.600 -0.023 0.000 2.260 302 M HA 0.142 4.622 4.480 0.001 0.000 0.348 302 M C -1.314 174.958 176.300 -0.047 0.000 1.342 302 M CA -0.758 54.528 55.300 -0.023 0.000 1.040 302 M CB 0.364 32.971 32.600 0.012 0.000 1.810 302 M HN 0.259 nan 8.290 nan 0.000 0.453 303 P HA -0.141 nan 4.420 nan 0.000 0.222 303 P C 0.566 177.864 177.300 -0.003 0.000 1.153 303 P CA 1.254 64.175 63.100 -0.299 0.000 0.798 303 P CB -0.173 31.009 31.700 -0.863 0.000 0.796 304 D N 1.021 121.565 120.400 0.239 0.000 2.123 304 D HA -0.181 4.459 4.640 0.001 0.000 0.196 304 D C 2.082 178.499 176.300 0.195 0.000 0.992 304 D CA 1.024 55.218 54.000 0.323 0.000 0.833 304 D CB -1.260 39.674 40.800 0.223 0.000 0.954 304 D HN 0.220 nan 8.370 nan 0.000 0.455 305 I N 0.644 121.284 120.570 0.116 0.000 2.118 305 I HA -0.292 3.879 4.170 0.001 0.000 0.241 305 I C 2.754 178.918 176.117 0.078 0.000 1.070 305 I CA 1.000 62.351 61.300 0.085 0.000 1.327 305 I CB -0.392 37.638 38.000 0.049 0.000 1.034 305 I HN -0.045 nan 8.210 nan 0.000 0.405 306 L N -0.068 121.185 121.223 0.050 0.000 2.079 306 L HA -0.237 4.104 4.340 0.001 0.000 0.210 306 L C 2.569 179.530 176.870 0.153 0.000 1.081 306 L CA 1.044 55.912 54.840 0.047 0.000 0.752 306 L CB -0.613 41.449 42.059 0.005 0.000 0.896 306 L HN 0.318 nan 8.230 nan 0.000 0.433 307 L N -0.036 121.322 121.223 0.225 0.000 2.109 307 L HA -0.148 4.193 4.340 0.001 0.000 0.207 307 L C 2.427 179.448 176.870 0.251 0.000 1.086 307 L CA 1.662 56.670 54.840 0.281 0.000 0.760 307 L CB -0.490 41.813 42.059 0.406 0.000 0.910 307 L HN 0.159 nan 8.230 nan 0.000 0.437 308 E N 0.071 120.399 120.200 0.213 0.000 2.110 308 E HA -0.138 4.213 4.350 0.001 0.000 0.193 308 E C 1.427 178.196 176.600 0.281 0.000 0.988 308 E CA 1.577 58.116 56.400 0.233 0.000 0.804 308 E CB -0.239 29.566 29.700 0.175 0.000 0.745 308 E HN 0.588 nan 8.360 nan 0.000 0.458 309 L N -0.685 120.603 121.223 0.109 0.000 2.928 309 L HA 0.407 4.748 4.340 0.001 0.000 0.246 309 L C 0.851 177.335 176.870 -0.643 0.000 1.239 309 L CA -0.051 54.805 54.840 0.027 0.000 1.035 309 L CB 0.184 42.256 42.059 0.022 0.000 1.360 309 L HN 0.272 nan 8.230 nan 0.000 0.529 310 G N 0.743 108.865 108.800 -1.130 0.000 2.323 310 G HA2 -0.257 3.704 3.960 0.001 0.000 0.292 310 G HA3 -0.257 3.704 3.960 0.001 0.000 0.292 310 G C 0.281 174.331 174.900 -1.415 0.000 1.040 310 G CA 0.001 43.706 45.100 -2.325 0.000 0.942 310 G HN 0.407 nan 8.290 nan 0.000 0.506 311 Q N -0.594 118.821 119.800 -0.642 0.000 2.916 311 Q HA 0.519 4.860 4.340 0.001 0.000 0.314 311 Q C 0.113 176.069 176.000 -0.074 0.000 1.194 311 Q CA 0.038 55.629 55.803 -0.354 0.000 1.079 311 Q CB -0.149 28.498 28.738 -0.152 0.000 1.322 311 Q HN 0.820 nan 8.270 nan 0.000 0.500 312 F N -2.425 117.433 119.950 -0.154 0.000 2.711 312 F HA 0.496 5.024 4.527 0.001 0.000 0.313 312 F C -0.218 175.489 175.800 -0.156 0.000 1.141 312 F CA -1.831 56.164 58.000 -0.009 0.000 0.941 312 F CB 0.900 39.973 39.000 0.122 0.000 1.349 312 F HN -0.180 nan 8.300 nan 0.000 0.464 313 K N 1.724 122.141 120.400 0.028 0.000 2.511 313 K HA 0.085 4.406 4.320 0.001 0.000 0.280 313 K C -0.734 175.943 176.600 0.128 0.000 1.008 313 K CA -0.173 55.993 56.287 -0.203 0.000 1.050 313 K CB 0.455 32.858 32.500 -0.162 0.000 0.889 313 K HN 0.470 nan 8.250 nan 0.000 0.484 314 K N 3.188 123.547 120.400 -0.069 0.000 2.262 314 K HA 0.226 4.546 4.320 0.001 0.000 0.282 314 K C -0.250 176.403 176.600 0.088 0.000 1.066 314 K CA -0.208 56.076 56.287 -0.006 0.000 0.901 314 K CB 1.337 33.767 32.500 -0.116 0.000 1.089 314 K HN 0.830 nan 8.250 nan 0.000 0.476 315 T N 1.127 115.834 114.554 0.255 0.000 2.717 315 T HA 0.156 4.506 4.350 0.001 0.000 0.315 315 T C -1.543 173.377 174.700 0.367 0.000 1.746 315 T CA -0.749 61.486 62.100 0.225 0.000 1.001 315 T CB 0.644 69.598 68.868 0.144 0.000 1.673 315 T HN 0.381 nan 8.240 nan 0.000 0.498 316 Q N 1.395 121.366 119.800 0.285 0.000 2.417 316 Q HA 0.728 5.069 4.340 0.001 0.000 0.241 316 Q C 0.111 176.423 176.000 0.520 0.000 1.008 316 Q CA -0.196 55.850 55.803 0.406 0.000 0.901 316 Q CB 0.398 29.368 28.738 0.387 0.000 1.259 316 Q HN 0.709 nan 8.270 nan 0.000 0.489 317 I N -2.094 118.760 120.570 0.473 0.000 2.802 317 I HA 0.610 4.781 4.170 0.001 0.000 0.298 317 I C -1.514 174.565 176.117 -0.062 0.000 1.176 317 I CA -1.349 60.077 61.300 0.210 0.000 1.025 317 I CB 1.734 39.691 38.000 -0.072 0.000 1.243 317 I HN 0.498 nan 8.210 nan 0.000 0.424 318 L N 5.837 126.764 121.223 -0.493 0.000 2.333 318 L HA 0.834 5.175 4.340 0.001 0.000 0.280 318 L C -1.303 175.373 176.870 -0.323 0.000 1.004 318 L CA -0.606 53.849 54.840 -0.642 0.000 0.820 318 L CB 1.690 42.881 42.059 -1.447 0.000 1.247 318 L HN 0.598 nan 8.230 nan 0.000 0.416 319 V N 3.452 123.234 119.914 -0.221 0.000 3.007 319 V HA 0.994 5.114 4.120 0.001 0.000 0.311 319 V C 0.071 175.560 176.094 -1.008 0.000 1.120 319 V CA -0.268 61.803 62.300 -0.382 0.000 0.980 319 V CB 1.829 33.523 31.823 -0.215 0.000 1.033 319 V HN 0.923 nan 8.190 nan 0.000 0.429 320 G N 0.895 108.873 108.800 -1.370 0.000 2.451 320 G HA2 0.751 4.712 3.960 0.001 0.000 0.292 320 G HA3 0.751 4.712 3.960 0.001 0.000 0.292 320 G C -1.512 172.682 174.900 -1.177 0.000 1.427 320 G CA 0.185 43.887 45.100 -2.331 0.000 0.792 320 G HN 1.553 nan 8.290 nan 0.000 0.498 321 V N -2.733 116.794 119.914 -0.646 0.000 3.202 321 V HA 0.758 4.878 4.120 0.001 0.000 0.306 321 V C -0.677 175.519 176.094 0.171 0.000 1.283 321 V CA -1.525 60.746 62.300 -0.048 0.000 1.065 321 V CB 1.576 33.470 31.823 0.119 0.000 1.079 321 V HN 0.854 nan 8.190 nan 0.000 0.448 322 N N 0.134 118.928 118.700 0.157 0.000 2.466 322 N HA 0.403 5.144 4.740 0.001 0.000 0.294 322 N C 0.357 175.875 175.510 0.013 0.000 1.129 322 N CA -0.644 52.490 53.050 0.139 0.000 0.931 322 N CB 2.181 40.772 38.487 0.174 0.000 1.193 322 N HN 0.878 nan 8.380 nan 0.000 0.500 323 K N 0.399 120.672 120.400 -0.212 0.000 2.173 323 K HA -0.163 4.157 4.320 0.001 0.000 0.207 323 K C -0.316 176.337 176.600 0.089 0.000 1.046 323 K CA 1.515 57.688 56.287 -0.191 0.000 0.929 323 K CB 0.165 32.527 32.500 -0.229 0.000 0.720 323 K HN 0.533 nan 8.250 nan 0.000 0.453 324 D N 0.167 120.610 120.400 0.071 0.000 2.938 324 D HA 0.026 4.667 4.640 0.001 0.000 0.369 324 D C 0.087 176.431 176.300 0.073 0.000 1.301 324 D CA -0.085 53.968 54.000 0.090 0.000 0.805 324 D CB 0.932 41.771 40.800 0.065 0.000 1.161 324 D HN 0.165 nan 8.370 nan 0.000 0.474 325 E N 0.438 120.685 120.200 0.079 0.000 2.171 325 E HA -0.160 4.191 4.350 0.001 0.000 0.197 325 E C 1.946 178.598 176.600 0.086 0.000 0.997 325 E CA 0.950 57.360 56.400 0.016 0.000 0.810 325 E CB 0.115 29.803 29.700 -0.020 0.000 0.738 325 E HN 0.417 nan 8.360 nan 0.000 0.467 326 G N 1.300 110.158 108.800 0.096 0.000 2.394 326 G HA2 -0.264 3.696 3.960 0.001 0.000 0.215 326 G HA3 -0.264 3.696 3.960 0.001 0.000 0.215 326 G C 1.778 176.751 174.900 0.121 0.000 1.165 326 G CA 1.694 46.838 45.100 0.073 0.000 0.784 326 G HN 0.418 nan 8.290 nan 0.000 0.535 327 T N 0.336 114.932 114.554 0.070 0.000 2.653 327 T HA -0.132 4.218 4.350 0.001 0.000 0.268 327 T C 2.559 177.231 174.700 -0.048 0.000 1.035 327 T CA 2.192 64.326 62.100 0.056 0.000 1.154 327 T CB -0.740 68.139 68.868 0.018 0.000 0.862 327 T HN 0.479 nan 8.240 nan 0.000 0.441 328 A N 1.000 123.703 122.820 -0.195 0.000 2.042 328 A HA 0.007 4.328 4.320 0.001 0.000 0.222 328 A C 1.947 179.291 177.584 -0.400 0.000 1.167 328 A CA 1.739 53.473 52.037 -0.504 0.000 0.649 328 A CB -1.086 17.488 19.000 -0.710 0.000 0.809 328 A HN 0.646 nan 8.150 nan 0.000 0.457 329 F N -0.891 118.999 119.950 -0.100 0.000 2.698 329 F HA 0.216 4.744 4.527 0.001 0.000 0.295 329 F C 1.784 177.726 175.800 0.236 0.000 1.124 329 F CA 0.056 58.064 58.000 0.014 0.000 1.426 329 F CB -0.312 38.711 39.000 0.037 0.000 1.120 329 F HN 0.049 nan 8.300 nan 0.000 0.583 330 L N 0.282 121.660 121.223 0.259 0.000 2.129 330 L HA -0.189 4.151 4.340 0.001 0.000 0.212 330 L C 2.200 179.228 176.870 0.263 0.000 1.087 330 L CA 1.214 56.082 54.840 0.047 0.000 0.757 330 L CB -0.871 40.801 42.059 -0.645 0.000 0.896 330 L HN 0.177 nan 8.230 nan 0.000 0.434 331 V N -5.354 114.814 119.914 0.422 0.000 3.573 331 V HA -0.116 4.004 4.120 0.001 0.000 0.270 331 V C 0.845 177.191 176.094 0.420 0.000 1.221 331 V CA 0.560 63.160 62.300 0.499 0.000 1.163 331 V CB -1.198 30.932 31.823 0.512 0.000 0.847 331 V HN 0.271 nan 8.190 nan 0.000 0.468 332 Y N 1.603 122.051 120.300 0.247 0.000 2.756 332 Y HA 0.712 5.263 4.550 0.001 0.000 0.300 332 Y C 1.548 177.490 175.900 0.070 0.000 1.113 332 Y CA -0.398 57.793 58.100 0.151 0.000 1.291 332 Y CB 0.737 39.265 38.460 0.113 0.000 1.175 332 Y HN 0.350 nan 8.280 nan 0.000 0.534 333 G N -1.036 107.892 108.800 0.213 0.000 3.246 333 G HA2 0.032 3.992 3.960 0.001 0.000 0.218 333 G HA3 0.032 3.992 3.960 0.001 0.000 0.218 333 G C 0.105 175.099 174.900 0.158 0.000 0.978 333 G CA -0.300 44.870 45.100 0.117 0.000 0.825 333 G HN 0.393 nan 8.290 nan 0.000 0.546 334 A N 1.861 124.848 122.820 0.279 0.000 2.395 334 A HA 0.657 4.978 4.320 0.001 0.000 0.286 334 A C -2.154 175.723 177.584 0.489 0.000 1.193 334 A CA -0.981 51.313 52.037 0.429 0.000 0.852 334 A CB -0.127 19.194 19.000 0.536 0.000 1.118 334 A HN 0.076 nan 8.150 nan 0.000 0.524 335 P HA 0.199 nan 4.420 nan 0.000 0.257 335 P C 1.090 178.440 177.300 0.082 0.000 1.189 335 P CA 1.882 65.087 63.100 0.174 0.000 0.780 335 P CB 0.447 32.223 31.700 0.126 0.000 0.772 336 G N 2.336 111.145 108.800 0.015 0.000 2.284 336 G HA2 -0.203 3.757 3.960 0.001 0.000 0.201 336 G HA3 -0.203 3.757 3.960 0.001 0.000 0.201 336 G C -0.173 174.563 174.900 -0.274 0.000 0.998 336 G CA -0.674 44.314 45.100 -0.186 0.000 0.651 336 G HN 0.390 nan 8.290 nan 0.000 0.489 337 F N 2.368 122.365 119.950 0.078 0.000 2.391 337 F HA 0.710 5.238 4.527 0.001 0.000 0.359 337 F C 0.671 176.593 175.800 0.204 0.000 1.122 337 F CA -0.063 58.006 58.000 0.116 0.000 1.120 337 F CB 1.983 41.106 39.000 0.205 0.000 1.142 337 F HN 0.107 nan 8.300 nan 0.000 0.483 338 S N 2.555 118.479 115.700 0.373 0.000 2.568 338 S HA 0.316 4.786 4.470 0.001 0.000 0.293 338 S C 0.672 175.535 174.600 0.438 0.000 1.089 338 S CA -0.940 57.466 58.200 0.343 0.000 0.945 338 S CB 1.297 64.617 63.200 0.199 0.000 1.077 338 S HN 0.755 nan 8.310 nan 0.000 0.485 339 K N 1.786 122.340 120.400 0.256 0.000 2.504 339 K HA 0.046 4.366 4.320 0.001 0.000 0.195 339 K C 0.142 176.794 176.600 0.086 0.000 1.036 339 K CA 1.208 57.577 56.287 0.136 0.000 0.984 339 K CB -0.022 32.338 32.500 -0.232 0.000 0.788 339 K HN 0.452 nan 8.250 nan 0.000 0.488 340 D N 1.171 121.631 120.400 0.100 0.000 2.566 340 D HA -0.047 4.593 4.640 0.001 0.000 0.253 340 D C 0.091 176.458 176.300 0.112 0.000 0.992 340 D CA 0.464 54.497 54.000 0.056 0.000 0.940 340 D CB -0.218 40.584 40.800 0.004 0.000 1.095 340 D HN 0.370 nan 8.370 nan 0.000 0.480 341 N N 1.966 120.740 118.700 0.123 0.000 2.483 341 N HA -0.042 4.698 4.740 0.001 0.000 0.269 341 N C 0.337 175.932 175.510 0.141 0.000 1.209 341 N CA -0.325 52.781 53.050 0.094 0.000 0.969 341 N CB 0.092 38.596 38.487 0.029 0.000 1.173 341 N HN -0.126 nan 8.380 nan 0.000 0.475 342 N N -0.306 118.437 118.700 0.072 0.000 2.535 342 N HA -0.085 4.655 4.740 0.001 0.000 0.203 342 N C -0.794 174.483 175.510 -0.388 0.000 1.301 342 N CA -0.189 52.863 53.050 0.003 0.000 0.859 342 N CB -0.719 37.816 38.487 0.080 0.000 1.055 342 N HN 0.493 nan 8.380 nan 0.000 0.457 343 S N -0.446 115.051 115.700 -0.338 0.000 3.521 343 S HA -0.151 4.319 4.470 0.001 0.000 0.362 343 S C 0.224 174.469 174.600 -0.591 0.000 1.044 343 S CA 0.206 58.082 58.200 -0.540 0.000 1.091 343 S CB -1.423 61.319 63.200 -0.763 0.000 0.908 343 S HN 0.457 nan 8.310 nan 0.000 0.473 344 I N 2.058 122.413 120.570 -0.358 0.000 2.618 344 I HA 0.227 4.397 4.170 0.001 0.000 0.284 344 I C 0.866 176.820 176.117 -0.270 0.000 1.146 344 I CA 0.453 61.596 61.300 -0.263 0.000 1.425 344 I CB -0.245 37.663 38.000 -0.153 0.000 1.383 344 I HN 0.426 nan 8.210 nan 0.000 0.562 345 I N 2.555 122.992 120.570 -0.222 0.000 3.145 345 I HA 0.687 4.857 4.170 0.001 0.000 0.313 345 I C 0.069 176.143 176.117 -0.072 0.000 1.122 345 I CA -0.786 60.399 61.300 -0.192 0.000 0.987 345 I CB 2.343 40.173 38.000 -0.283 0.000 1.236 345 I HN 0.541 nan 8.210 nan 0.000 0.453 346 T N -0.985 113.506 114.554 -0.106 0.000 2.943 346 T HA 0.371 4.722 4.350 0.001 0.000 0.284 346 T C 0.901 175.355 174.700 -0.410 0.000 1.015 346 T CA -0.658 61.335 62.100 -0.179 0.000 1.042 346 T CB 2.020 70.821 68.868 -0.111 0.000 1.055 346 T HN 0.893 nan 8.240 nan 0.000 0.500 347 R N 0.640 120.660 120.500 -0.800 0.000 2.153 347 R HA -0.231 4.109 4.340 0.001 0.000 0.252 347 R C 2.029 178.173 176.300 -0.261 0.000 1.158 347 R CA 1.981 57.481 56.100 -1.001 0.000 0.975 347 R CB -0.313 29.665 30.300 -0.536 0.000 0.871 347 R HN 0.681 nan 8.270 nan 0.000 0.450 348 K N 0.529 120.849 120.400 -0.134 0.000 2.097 348 K HA -0.119 4.202 4.320 0.001 0.000 0.205 348 K C 1.731 178.353 176.600 0.036 0.000 1.050 348 K CA 1.844 58.124 56.287 -0.012 0.000 0.938 348 K CB 0.117 32.611 32.500 -0.009 0.000 0.718 348 K HN 0.346 nan 8.250 nan 0.000 0.442 349 E N -1.006 119.202 120.200 0.013 0.000 2.112 349 E HA -0.129 4.222 4.350 0.001 0.000 0.190 349 E C 1.706 178.398 176.600 0.153 0.000 0.979 349 E CA 0.761 57.198 56.400 0.062 0.000 0.814 349 E CB -0.157 29.547 29.700 0.007 0.000 0.762 349 E HN 0.281 nan 8.360 nan 0.000 0.460 350 F N 2.265 122.229 119.950 0.023 0.000 2.069 350 F HA -0.289 4.239 4.527 0.001 0.000 0.298 350 F C 2.299 178.205 175.800 0.177 0.000 1.113 350 F CA 1.847 59.943 58.000 0.159 0.000 1.214 350 F CB -0.095 39.030 39.000 0.208 0.000 0.978 350 F HN -0.089 nan 8.300 nan 0.000 0.474 351 Q N 0.084 120.100 119.800 0.360 0.000 2.133 351 Q HA -0.254 4.086 4.340 0.001 0.000 0.208 351 Q C 2.163 178.242 176.000 0.132 0.000 0.991 351 Q CA 2.093 58.041 55.803 0.242 0.000 0.867 351 Q CB -0.275 28.589 28.738 0.210 0.000 0.911 351 Q HN 0.404 nan 8.270 nan 0.000 0.417 352 E N -0.434 119.841 120.200 0.125 0.000 2.085 352 E HA -0.148 4.203 4.350 0.001 0.000 0.194 352 E C 2.094 178.773 176.600 0.132 0.000 0.994 352 E CA 1.336 57.807 56.400 0.119 0.000 0.801 352 E CB -0.594 29.171 29.700 0.109 0.000 0.743 352 E HN 0.515 nan 8.360 nan 0.000 0.453 353 G N 1.119 109.994 108.800 0.125 0.000 2.442 353 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 353 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 353 G C 1.742 176.767 174.900 0.207 0.000 1.141 353 G CA 0.521 45.733 45.100 0.186 0.000 0.763 353 G HN 0.196 nan 8.290 nan 0.000 0.554 354 L N 0.026 121.293 121.223 0.073 0.000 2.131 354 L HA -0.075 4.265 4.340 0.001 0.000 0.210 354 L C 2.935 180.011 176.870 0.343 0.000 1.092 354 L CA 1.212 56.187 54.840 0.224 0.000 0.759 354 L CB -0.232 41.878 42.059 0.086 0.000 0.903 354 L HN 0.252 nan 8.230 nan 0.000 0.435 355 K N -0.314 120.222 120.400 0.227 0.000 2.148 355 K HA -0.107 4.213 4.320 0.001 0.000 0.204 355 K C 2.001 178.723 176.600 0.203 0.000 1.050 355 K CA 0.898 57.317 56.287 0.221 0.000 0.942 355 K CB 0.034 32.641 32.500 0.178 0.000 0.724 355 K HN 0.214 nan 8.250 nan 0.000 0.446 356 I N 0.380 121.028 120.570 0.129 0.000 2.202 356 I HA -0.180 3.991 4.170 0.001 0.000 0.242 356 I C 1.993 177.932 176.117 -0.296 0.000 1.091 356 I CA 1.593 62.845 61.300 -0.079 0.000 1.368 356 I CB -0.758 37.120 38.000 -0.202 0.000 1.058 356 I HN 0.021 nan 8.210 nan 0.000 0.410 357 F N -0.397 119.469 119.950 -0.140 0.000 2.569 357 F HA 0.024 4.552 4.527 0.001 0.000 0.295 357 F C 0.613 175.969 175.800 -0.740 0.000 1.115 357 F CA 0.417 58.138 58.000 -0.466 0.000 1.450 357 F CB -0.088 38.539 39.000 -0.620 0.000 1.107 357 F HN -0.149 nan 8.300 nan 0.000 0.563 358 F N 0.677 120.722 119.950 0.158 0.000 2.550 358 F HA 0.339 4.867 4.527 0.001 0.000 0.348 358 F C -1.838 174.041 175.800 0.130 0.000 1.219 358 F CA -2.505 55.579 58.000 0.139 0.000 1.203 358 F CB 0.231 39.319 39.000 0.147 0.000 1.436 358 F HN -0.249 nan 8.300 nan 0.000 0.541 359 P HA -0.065 nan 4.420 nan 0.000 0.213 359 P C 1.799 179.227 177.300 0.214 0.000 1.170 359 P CA 1.534 64.771 63.100 0.229 0.000 0.889 359 P CB 0.234 32.062 31.700 0.214 0.000 0.782 360 G N 0.154 109.066 108.800 0.186 0.000 2.559 360 G HA2 -0.049 3.911 3.960 0.001 0.000 0.216 360 G HA3 -0.049 3.911 3.960 0.001 0.000 0.216 360 G C 0.608 175.595 174.900 0.145 0.000 1.126 360 G CA 0.042 45.233 45.100 0.152 0.000 0.778 360 G HN 0.205 nan 8.290 nan 0.000 0.543 361 V N 2.024 122.053 119.914 0.191 0.000 2.521 361 V HA 0.226 4.347 4.120 0.001 0.000 0.286 361 V C 1.224 177.376 176.094 0.097 0.000 1.034 361 V CA -0.317 62.069 62.300 0.142 0.000 1.045 361 V CB 0.797 32.758 31.823 0.231 0.000 0.974 361 V HN 0.512 nan 8.190 nan 0.000 0.480 362 S N 3.566 119.295 115.700 0.049 0.000 2.536 362 S HA -0.120 4.351 4.470 0.001 0.000 0.290 362 S C 1.141 175.798 174.600 0.094 0.000 1.302 362 S CA 0.614 58.857 58.200 0.071 0.000 1.037 362 S CB 0.405 63.653 63.200 0.080 0.000 0.804 362 S HN 0.825 nan 8.310 nan 0.000 0.506 363 E N 1.617 121.889 120.200 0.120 0.000 2.110 363 E HA -0.068 4.283 4.350 0.001 0.000 0.193 363 E C 1.426 178.126 176.600 0.167 0.000 0.988 363 E CA 1.679 58.156 56.400 0.130 0.000 0.804 363 E CB -0.432 29.340 29.700 0.120 0.000 0.745 363 E HN 0.781 nan 8.360 nan 0.000 0.458 364 F N -0.174 119.794 119.950 0.030 0.000 2.075 364 F HA -0.101 4.426 4.527 0.001 0.000 0.297 364 F C 2.085 177.910 175.800 0.040 0.000 1.113 364 F CA 1.728 59.748 58.000 0.034 0.000 1.218 364 F CB -0.563 38.447 39.000 0.016 0.000 0.984 364 F HN 0.134 nan 8.300 nan 0.000 0.472 365 G N 0.694 109.368 108.800 -0.210 0.000 2.505 365 G HA2 -0.321 3.639 3.960 0.001 0.000 0.220 365 G HA3 -0.321 3.639 3.960 0.001 0.000 0.220 365 G C 1.632 176.452 174.900 -0.134 0.000 1.145 365 G CA 1.188 46.080 45.100 -0.346 0.000 0.761 365 G HN 0.376 nan 8.290 nan 0.000 0.571 366 K N 0.187 120.567 120.400 -0.034 0.000 2.148 366 K HA 0.000 4.321 4.320 0.001 0.000 0.204 366 K C 2.332 178.962 176.600 0.049 0.000 1.050 366 K CA 0.838 57.130 56.287 0.009 0.000 0.942 366 K CB -0.088 32.458 32.500 0.077 0.000 0.724 366 K HN 0.308 nan 8.250 nan 0.000 0.446 367 E N 0.915 121.138 120.200 0.037 0.000 2.077 367 E HA -0.141 4.209 4.350 0.001 0.000 0.193 367 E C 2.172 178.834 176.600 0.102 0.000 0.989 367 E CA 1.538 57.990 56.400 0.088 0.000 0.800 367 E CB 0.005 29.772 29.700 0.111 0.000 0.746 367 E HN 0.292 nan 8.360 nan 0.000 0.452 368 S N 1.441 117.136 115.700 -0.009 0.000 2.356 368 S HA -0.152 4.319 4.470 0.001 0.000 0.223 368 S C 2.244 176.992 174.600 0.247 0.000 1.032 368 S CA 0.981 59.295 58.200 0.190 0.000 1.005 368 S CB -0.632 62.694 63.200 0.209 0.000 0.867 368 S HN 0.187 nan 8.310 nan 0.000 0.449 369 I N 1.903 122.549 120.570 0.127 0.000 2.118 369 I HA -0.229 3.941 4.170 0.001 0.000 0.241 369 I C 2.573 178.780 176.117 0.150 0.000 1.070 369 I CA 1.460 62.744 61.300 -0.027 0.000 1.327 369 I CB -0.589 37.333 38.000 -0.130 0.000 1.034 369 I HN 0.221 nan 8.210 nan 0.000 0.405 370 L N 0.280 121.646 121.223 0.238 0.000 2.013 370 L HA -0.289 4.051 4.340 0.001 0.000 0.212 370 L C 2.592 179.522 176.870 0.101 0.000 1.073 370 L CA 1.804 56.816 54.840 0.286 0.000 0.753 370 L CB -0.385 41.846 42.059 0.287 0.000 0.890 370 L HN 0.177 nan 8.230 nan 0.000 0.432 371 F N -0.556 119.386 119.950 -0.013 0.000 2.102 371 F HA -0.293 4.235 4.527 0.001 0.000 0.298 371 F C 2.470 178.170 175.800 -0.167 0.000 1.105 371 F CA 2.082 60.033 58.000 -0.081 0.000 1.239 371 F CB -0.277 38.715 39.000 -0.013 0.000 0.991 371 F HN 0.237 nan 8.300 nan 0.000 0.474 372 H N -1.759 117.105 119.070 -0.343 0.000 2.363 372 H HA -0.147 4.409 4.556 0.001 0.000 0.301 372 H C 1.665 176.591 175.328 -0.669 0.000 1.074 372 H CA 2.241 57.913 56.048 -0.627 0.000 1.354 372 H CB -0.274 28.986 29.762 -0.837 0.000 1.397 372 H HN 0.369 nan 8.280 nan 0.000 0.516 373 Y N -0.256 119.887 120.300 -0.262 0.000 2.517 373 Y HA 0.024 4.574 4.550 0.001 0.000 0.281 373 Y C 1.570 177.150 175.900 -0.532 0.000 1.125 373 Y CA 1.046 59.023 58.100 -0.206 0.000 1.283 373 Y CB 0.510 38.987 38.460 0.028 0.000 1.042 373 Y HN 0.280 nan 8.280 nan 0.000 0.547 374 T N -2.886 111.248 114.554 -0.699 0.000 3.221 374 T HA 0.142 4.492 4.350 0.001 0.000 0.246 374 T C -0.437 173.331 174.700 -1.553 0.000 0.952 374 T CA -0.497 60.662 62.100 -1.569 0.000 0.994 374 T CB -0.438 67.729 68.868 -1.167 0.000 1.127 374 T HN -0.029 nan 8.240 nan 0.000 0.549 375 D N 1.523 121.263 120.400 -1.100 0.000 2.557 375 D HA 0.262 4.903 4.640 0.001 0.000 0.236 375 D C -0.318 175.708 176.300 -0.457 0.000 1.154 375 D CA -0.758 52.779 54.000 -0.771 0.000 0.985 375 D CB -0.067 40.332 40.800 -0.668 0.000 1.010 375 D HN 0.526 nan 8.370 nan 0.000 0.516 376 W N 2.321 123.493 121.300 -0.213 0.000 2.170 376 W HA 0.181 4.841 4.660 0.001 0.000 0.342 376 W C 0.747 177.189 176.519 -0.129 0.000 1.294 376 W CA -1.135 56.104 57.345 -0.177 0.000 1.246 376 W CB 0.571 29.921 29.460 -0.182 0.000 1.156 376 W HN -0.007 nan 8.180 nan 0.000 0.572 381 R N 2.475 122.856 120.500 -0.199 0.000 2.254 381 R HA 0.400 4.740 4.340 0.001 0.000 0.318 381 R C -2.013 174.141 176.300 -0.245 0.000 1.031 381 R CA -1.523 54.453 56.100 -0.206 0.000 0.905 381 R CB 1.249 31.414 30.300 -0.225 0.000 1.050 381 R HN 0.066 nan 8.270 nan 0.000 0.456 382 P HA -0.217 nan 4.420 nan 0.000 0.215 382 P C 0.838 178.057 177.300 -0.135 0.000 1.153 382 P CA 1.196 64.227 63.100 -0.116 0.000 0.853 382 P CB 0.253 31.907 31.700 -0.077 0.000 0.788 383 E N -0.965 119.143 120.200 -0.154 0.000 2.427 383 E HA -0.105 4.246 4.350 0.001 0.000 0.196 383 E C 1.248 177.733 176.600 -0.192 0.000 1.028 383 E CA 0.422 56.743 56.400 -0.131 0.000 0.864 383 E CB -1.177 28.476 29.700 -0.078 0.000 0.813 383 E HN 0.146 nan 8.360 nan 0.000 0.514 384 N N 1.661 120.102 118.700 -0.431 0.000 2.100 384 N HA -0.248 4.492 4.740 0.001 0.000 0.199 384 N C 1.607 176.812 175.510 -0.508 0.000 1.017 384 N CA 1.958 54.474 53.050 -0.891 0.000 0.890 384 N CB -0.991 36.340 38.487 -1.927 0.000 1.080 384 N HN 0.318 nan 8.380 nan 0.000 0.525 385 Y N 0.927 121.107 120.300 -0.200 0.000 2.274 385 Y HA -0.078 4.473 4.550 0.001 0.000 0.290 385 Y C 2.619 178.692 175.900 0.288 0.000 1.145 385 Y CA 1.197 59.393 58.100 0.160 0.000 1.203 385 Y CB -0.304 38.267 38.460 0.186 0.000 0.984 385 Y HN 0.128 nan 8.280 nan 0.000 0.533 386 R N 0.803 121.460 120.500 0.262 0.000 2.083 386 R HA -0.202 4.139 4.340 0.001 0.000 0.237 386 R C 1.833 178.336 176.300 0.339 0.000 1.137 386 R CA 2.131 58.395 56.100 0.275 0.000 0.951 386 R CB -0.172 30.132 30.300 0.007 0.000 0.851 386 R HN 0.431 nan 8.270 nan 0.000 0.434 387 E N -0.123 120.207 120.200 0.217 0.000 2.072 387 E HA -0.113 4.237 4.350 0.001 0.000 0.190 387 E C 2.044 178.805 176.600 0.270 0.000 0.982 387 E CA 0.815 57.348 56.400 0.221 0.000 0.803 387 E CB -0.116 29.669 29.700 0.142 0.000 0.755 387 E HN 0.450 nan 8.360 nan 0.000 0.453 388 A N 1.800 124.821 122.820 0.335 0.000 1.884 388 A HA -0.232 4.089 4.320 0.001 0.000 0.219 388 A C 2.227 180.052 177.584 0.402 0.000 1.197 388 A CA 1.565 53.864 52.037 0.437 0.000 0.637 388 A CB -0.768 18.566 19.000 0.556 0.000 0.827 388 A HN 0.255 nan 8.150 nan 0.000 0.450 389 L N 0.041 121.601 121.223 0.562 0.000 2.131 389 L HA -0.002 4.338 4.340 0.001 0.000 0.210 389 L C 2.317 179.192 176.870 0.008 0.000 1.092 389 L CA 2.142 57.149 54.840 0.278 0.000 0.759 389 L CB -1.060 41.152 42.059 0.255 0.000 0.903 389 L HN 0.323 nan 8.230 nan 0.000 0.435 390 G N -0.966 107.887 108.800 0.088 0.000 2.453 390 G HA2 -0.275 3.685 3.960 0.001 0.000 0.215 390 G HA3 -0.275 3.685 3.960 0.001 0.000 0.215 390 G C 1.316 176.207 174.900 -0.015 0.000 1.201 390 G CA 0.791 45.907 45.100 0.026 0.000 0.784 390 G HN 0.409 nan 8.290 nan 0.000 0.545 391 D N 0.227 120.655 120.400 0.047 0.000 2.133 391 D HA -0.127 4.514 4.640 0.001 0.000 0.195 391 D C 2.773 178.981 176.300 -0.154 0.000 0.997 391 D CA 1.071 55.096 54.000 0.041 0.000 0.840 391 D CB -0.420 40.493 40.800 0.188 0.000 0.947 391 D HN 0.169 nan 8.370 nan 0.000 0.452 392 V N 0.941 120.625 119.914 -0.383 0.000 2.252 392 V HA -0.251 3.870 4.120 0.001 0.000 0.249 392 V C 2.713 178.647 176.094 -0.267 0.000 1.056 392 V CA 1.331 63.362 62.300 -0.448 0.000 1.022 392 V CB -0.522 31.118 31.823 -0.305 0.000 0.641 392 V HN 0.065 nan 8.190 nan 0.000 0.445 393 V N 0.557 120.281 119.914 -0.315 0.000 2.358 393 V HA -0.117 4.004 4.120 0.001 0.000 0.246 393 V C 2.587 178.518 176.094 -0.271 0.000 1.047 393 V CA 1.961 64.013 62.300 -0.413 0.000 1.035 393 V CB -1.455 29.950 31.823 -0.697 0.000 0.658 393 V HN 0.602 nan 8.190 nan 0.000 0.452 394 G N 0.293 109.016 108.800 -0.128 0.000 2.511 394 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 394 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 394 G C 1.213 176.096 174.900 -0.028 0.000 1.218 394 G CA 1.231 46.344 45.100 0.022 0.000 0.788 394 G HN 0.503 nan 8.290 nan 0.000 0.560 395 D N -0.637 119.717 120.400 -0.076 0.000 2.117 395 D HA -0.119 4.522 4.640 0.001 0.000 0.197 395 D C 2.016 178.018 176.300 -0.495 0.000 0.987 395 D CA 1.043 54.972 54.000 -0.119 0.000 0.829 395 D CB -0.440 40.445 40.800 0.142 0.000 0.961 395 D HN 0.396 nan 8.370 nan 0.000 0.460 396 Y N 1.567 121.247 120.300 -1.032 0.000 2.220 396 Y HA -0.051 4.500 4.550 0.001 0.000 0.291 396 Y C 1.630 177.090 175.900 -0.733 0.000 1.129 396 Y CA 1.326 58.593 58.100 -1.388 0.000 1.161 396 Y CB -0.151 37.242 38.460 -1.778 0.000 0.997 396 Y HN -0.093 nan 8.280 nan 0.000 0.522 397 N N -1.382 116.825 118.700 -0.823 0.000 2.405 397 N HA 0.018 4.758 4.740 0.001 0.000 0.175 397 N C 0.734 175.644 175.510 -1.001 0.000 1.051 397 N CA 1.071 53.508 53.050 -1.022 0.000 0.899 397 N CB 0.141 37.986 38.487 -1.069 0.000 1.000 397 N HN 0.387 nan 8.380 nan 0.000 0.451 398 F N -0.094 119.710 119.950 -0.243 0.000 2.017 398 F HA 0.331 4.859 4.527 0.001 0.000 0.245 398 F C 1.964 177.706 175.800 -0.095 0.000 1.060 398 F CA -0.461 57.468 58.000 -0.119 0.000 1.231 398 F CB 0.092 39.047 39.000 -0.074 0.000 1.527 398 F HN -0.237 nan 8.300 nan 0.000 0.636 399 I N 0.233 120.892 120.570 0.148 0.000 2.226 399 I HA -0.315 3.855 4.170 0.001 0.000 0.245 399 I C 2.041 178.188 176.117 0.050 0.000 1.100 399 I CA 1.212 62.587 61.300 0.126 0.000 1.374 399 I CB -0.500 37.588 38.000 0.146 0.000 1.057 399 I HN 0.368 nan 8.210 nan 0.000 0.413 400 c N 0.755 119.341 118.600 -0.022 0.000 2.489 400 c HA -0.007 4.563 4.570 0.001 0.000 0.279 400 c C 0.250 174.314 174.090 -0.043 0.000 1.266 400 c CA 0.641 56.966 56.329 -0.007 0.000 1.707 400 c CB -1.947 40.589 42.510 0.043 0.000 2.059 400 c HN 0.346 nan 8.230 nan 0.000 0.481 401 P HA -0.036 nan 4.420 nan 0.000 0.220 401 P C 1.450 178.683 177.300 -0.111 0.000 1.148 401 P CA 2.169 65.161 63.100 -0.180 0.000 0.803 401 P CB -0.164 31.320 31.700 -0.360 0.000 0.782 402 A N -0.161 122.630 122.820 -0.047 0.000 1.845 402 A HA -0.185 4.135 4.320 0.001 0.000 0.215 402 A C 2.245 179.914 177.584 0.141 0.000 1.195 402 A CA 1.550 53.621 52.037 0.056 0.000 0.616 402 A CB -1.663 17.427 19.000 0.149 0.000 0.832 402 A HN 0.096 nan 8.150 nan 0.000 0.443 403 L N -0.974 120.277 121.223 0.046 0.000 1.989 403 L HA -0.249 4.091 4.340 0.001 0.000 0.211 403 L C 2.756 179.582 176.870 -0.074 0.000 1.071 403 L CA 2.040 56.769 54.840 -0.184 0.000 0.749 403 L CB -0.506 41.412 42.059 -0.234 0.000 0.890 403 L HN 0.578 nan 8.230 nan 0.000 0.431 404 E N 0.040 120.236 120.200 -0.007 0.000 2.085 404 E HA -0.299 4.051 4.350 0.001 0.000 0.194 404 E C 1.962 178.580 176.600 0.030 0.000 0.994 404 E CA 1.546 57.959 56.400 0.021 0.000 0.801 404 E CB -0.378 29.331 29.700 0.016 0.000 0.743 404 E HN 0.345 nan 8.360 nan 0.000 0.453 405 F N 0.928 120.799 119.950 -0.132 0.000 2.043 405 F HA -0.272 4.255 4.527 0.001 0.000 0.297 405 F C 2.199 177.976 175.800 -0.038 0.000 1.121 405 F CA 2.435 60.347 58.000 -0.148 0.000 1.199 405 F CB -0.935 37.911 39.000 -0.257 0.000 0.968 405 F HN 0.031 nan 8.300 nan 0.000 0.478 406 T N 0.693 115.281 114.554 0.057 0.000 2.635 406 T HA -0.300 4.051 4.350 0.001 0.000 0.267 406 T C 1.976 176.681 174.700 0.009 0.000 1.040 406 T CA 1.903 63.965 62.100 -0.064 0.000 1.156 406 T CB -0.475 68.209 68.868 -0.307 0.000 0.863 406 T HN 0.256 nan 8.240 nan 0.000 0.430 407 K N 0.955 121.407 120.400 0.087 0.000 2.015 407 K HA -0.193 4.128 4.320 0.001 0.000 0.216 407 K C 2.331 179.033 176.600 0.169 0.000 1.052 407 K CA 1.464 57.917 56.287 0.277 0.000 0.937 407 K CB -0.053 32.572 32.500 0.208 0.000 0.719 407 K HN 0.156 nan 8.250 nan 0.000 0.446 408 K N -0.232 120.216 120.400 0.080 0.000 2.209 408 K HA -0.160 4.161 4.320 0.001 0.000 0.204 408 K C 2.066 178.775 176.600 0.181 0.000 1.048 408 K CA 1.068 57.426 56.287 0.119 0.000 0.940 408 K CB -0.282 32.265 32.500 0.077 0.000 0.729 408 K HN 0.234 nan 8.250 nan 0.000 0.451 409 F N 2.350 122.193 119.950 -0.178 0.000 2.163 409 F HA -0.175 4.353 4.527 0.001 0.000 0.297 409 F C 2.446 178.344 175.800 0.163 0.000 1.094 409 F CA 1.528 59.408 58.000 -0.200 0.000 1.290 409 F CB -0.126 38.464 39.000 -0.683 0.000 1.017 409 F HN 0.015 nan 8.300 nan 0.000 0.483 410 S N -0.877 114.986 115.700 0.272 0.000 2.481 410 S HA -0.128 4.343 4.470 0.001 0.000 0.231 410 S C 1.693 176.368 174.600 0.126 0.000 0.996 410 S CA 0.932 59.268 58.200 0.226 0.000 0.942 410 S CB -0.607 62.769 63.200 0.293 0.000 0.768 410 S HN 0.544 nan 8.310 nan 0.000 0.520 411 E N 0.212 120.489 120.200 0.129 0.000 2.204 411 E HA -0.080 4.270 4.350 0.001 0.000 0.195 411 E C 0.337 176.845 176.600 -0.153 0.000 0.990 411 E CA 1.074 57.460 56.400 -0.024 0.000 0.821 411 E CB -0.128 29.538 29.700 -0.058 0.000 0.750 411 E HN 0.785 nan 8.360 nan 0.000 0.477 412 W N -0.055 121.212 121.300 -0.056 0.000 3.391 412 W HA 0.276 4.936 4.660 0.001 0.000 0.372 412 W C 0.978 177.417 176.519 -0.134 0.000 1.171 412 W CA 0.587 57.862 57.345 -0.118 0.000 1.862 412 W CB 0.535 29.878 29.460 -0.195 0.000 1.048 412 W HN 0.075 nan 8.180 nan 0.000 0.726 413 G N 0.655 109.473 108.800 0.031 0.000 2.134 413 G HA2 -0.251 3.710 3.960 0.001 0.000 0.209 413 G HA3 -0.251 3.710 3.960 0.001 0.000 0.209 413 G C -0.024 174.894 174.900 0.030 0.000 0.993 413 G CA -0.673 44.432 45.100 0.008 0.000 0.669 413 G HN 0.245 nan 8.290 nan 0.000 0.519 414 N N 0.227 118.959 118.700 0.054 0.000 2.430 414 N HA 0.386 5.127 4.740 0.001 0.000 0.298 414 N C -0.748 174.847 175.510 0.143 0.000 1.130 414 N CA -0.795 52.324 53.050 0.114 0.000 0.894 414 N CB 0.833 39.423 38.487 0.171 0.000 1.209 414 N HN 0.059 nan 8.380 nan 0.000 0.503 415 N N 0.447 119.228 118.700 0.135 0.000 2.497 415 N HA 0.400 5.140 4.740 0.001 0.000 0.271 415 N C -0.797 174.735 175.510 0.038 0.000 1.142 415 N CA -0.026 53.037 53.050 0.022 0.000 0.965 415 N CB 0.967 39.478 38.487 0.039 0.000 1.077 415 N HN 0.566 nan 8.380 nan 0.000 0.462 416 A N 2.067 124.788 122.820 -0.164 0.000 2.449 416 A HA 0.784 5.105 4.320 0.001 0.000 0.302 416 A C -1.400 175.977 177.584 -0.346 0.000 1.048 416 A CA -0.598 51.413 52.037 -0.043 0.000 0.708 416 A CB 0.774 19.879 19.000 0.175 0.000 1.274 416 A HN 0.473 nan 8.150 nan 0.000 0.410 417 F N 0.451 120.408 119.950 0.011 0.000 2.532 417 F HA 0.722 5.249 4.527 0.001 0.000 0.321 417 F C -0.590 175.398 175.800 0.313 0.000 1.089 417 F CA -0.683 57.316 58.000 -0.001 0.000 0.926 417 F CB 2.066 40.518 39.000 -0.912 0.000 1.168 417 F HN 0.529 nan 8.300 nan 0.000 0.459 418 F N 3.192 123.621 119.950 0.798 0.000 2.540 418 F HA 0.587 5.114 4.527 0.001 0.000 0.317 418 F C -1.191 175.070 175.800 0.769 0.000 1.104 418 F CA -1.207 57.117 58.000 0.540 0.000 0.913 418 F CB 1.371 40.466 39.000 0.159 0.000 1.170 418 F HN 0.445 nan 8.300 nan 0.000 0.450 419 Y N 3.874 124.354 120.300 0.299 0.000 2.499 419 Y HA 0.629 5.180 4.550 0.001 0.000 0.347 419 Y C -2.151 173.958 175.900 0.348 0.000 0.987 419 Y CA -1.637 56.638 58.100 0.291 0.000 1.044 419 Y CB 1.179 39.768 38.460 0.215 0.000 1.245 419 Y HN 0.572 nan 8.280 nan 0.000 0.461 420 Y N 5.459 126.052 120.300 0.489 0.000 2.575 420 Y HA 0.391 4.942 4.550 0.001 0.000 0.326 420 Y C -1.602 174.549 175.900 0.418 0.000 0.979 420 Y CA -2.506 55.830 58.100 0.394 0.000 1.286 420 Y CB 0.363 39.075 38.460 0.420 0.000 1.093 420 Y HN 0.761 nan 8.280 nan 0.000 0.501 421 F N 6.740 126.817 119.950 0.213 0.000 2.471 421 F HA 0.233 4.761 4.527 0.001 0.000 0.365 421 F C 0.532 176.204 175.800 -0.213 0.000 1.095 421 F CA 0.107 58.129 58.000 0.035 0.000 1.174 421 F CB 0.542 39.613 39.000 0.117 0.000 1.105 421 F HN 0.647 nan 8.300 nan 0.000 0.535 422 E N 4.049 123.852 120.200 -0.663 0.000 3.575 422 E HA 0.116 4.467 4.350 0.001 0.000 0.201 422 E C -1.179 175.135 176.600 -0.476 0.000 0.999 422 E CA -0.563 55.536 56.400 -0.501 0.000 1.315 422 E CB -0.043 29.443 29.700 -0.357 0.000 1.146 422 E HN 0.691 nan 8.360 nan 0.000 0.453 423 H N 0.960 119.471 119.070 -0.932 0.000 2.489 423 H HA 0.386 4.942 4.556 0.001 0.000 0.343 423 H C -1.034 174.115 175.328 -0.298 0.000 1.086 423 H CA -0.778 54.907 56.048 -0.605 0.000 1.198 423 H CB 1.449 30.770 29.762 -0.735 0.000 1.490 423 H HN 0.095 nan 8.280 nan 0.000 0.504 424 R N 4.210 124.239 120.500 -0.785 0.000 2.198 424 R HA 0.214 4.555 4.340 0.001 0.000 0.339 424 R C -0.462 175.600 176.300 -0.396 0.000 1.020 424 R CA -0.399 55.452 56.100 -0.414 0.000 0.864 424 R CB 0.406 30.542 30.300 -0.273 0.000 1.105 424 R HN 0.726 nan 8.270 nan 0.000 0.463 425 S N 2.712 118.447 115.700 0.058 0.000 2.593 425 S HA -0.081 4.390 4.470 0.001 0.000 0.300 425 S C 1.129 175.804 174.600 0.125 0.000 1.267 425 S CA 0.306 58.718 58.200 0.353 0.000 1.065 425 S CB 0.640 64.147 63.200 0.511 0.000 0.807 425 S HN 0.764 nan 8.310 nan 0.000 0.499 426 S N 3.556 119.352 115.700 0.160 0.000 2.561 426 S HA 0.113 4.584 4.470 0.001 0.000 0.225 426 S C 0.928 175.513 174.600 -0.026 0.000 0.977 426 S CA 0.212 58.439 58.200 0.045 0.000 0.926 426 S CB -0.187 63.056 63.200 0.071 0.000 0.769 426 S HN 0.799 nan 8.310 nan 0.000 0.533 427 K N 1.175 121.538 120.400 -0.062 0.000 2.577 427 K HA 0.314 4.635 4.320 0.001 0.000 0.210 427 K C -0.401 176.150 176.600 -0.081 0.000 1.048 427 K CA -0.234 55.969 56.287 -0.139 0.000 1.188 427 K CB 0.174 32.474 32.500 -0.333 0.000 0.910 427 K HN 0.302 nan 8.250 nan 0.000 0.483 428 L N 3.020 124.209 121.223 -0.056 0.000 2.315 428 L HA 0.151 4.491 4.340 0.001 0.000 0.283 428 L C -1.502 175.320 176.870 -0.079 0.000 1.089 428 L CA -1.311 53.474 54.840 -0.093 0.000 0.833 428 L CB 0.961 42.954 42.059 -0.109 0.000 1.170 428 L HN 0.072 nan 8.230 nan 0.000 0.442 429 P HA -0.110 nan 4.420 nan 0.000 0.221 429 P C -0.108 177.194 177.300 0.002 0.000 1.150 429 P CA 0.794 63.811 63.100 -0.139 0.000 0.800 429 P CB 0.088 31.505 31.700 -0.472 0.000 0.787 430 W N 2.108 123.427 121.300 0.031 0.000 2.086 430 W HA 0.311 4.972 4.660 0.001 0.000 0.355 430 W C -1.665 174.751 176.519 -0.172 0.000 1.313 430 W CA -2.089 55.233 57.345 -0.039 0.000 1.358 430 W CB -1.243 28.117 29.460 -0.166 0.000 1.166 430 W HN -0.139 nan 8.180 nan 0.000 0.630 431 P HA 0.003 nan 4.420 nan 0.000 0.272 431 P C 0.492 177.688 177.300 -0.173 0.000 1.240 431 P CA 0.083 63.119 63.100 -0.107 0.000 0.791 431 P CB 0.855 32.483 31.700 -0.120 0.000 0.978 432 E N 1.266 121.440 120.200 -0.044 0.000 2.086 432 E HA -0.197 4.153 4.350 0.001 0.000 0.200 432 E C 1.927 178.534 176.600 0.011 0.000 1.012 432 E CA 1.772 58.170 56.400 -0.003 0.000 0.812 432 E CB -0.597 29.142 29.700 0.065 0.000 0.743 432 E HN 0.725 nan 8.360 nan 0.000 0.453 433 W N 0.627 121.965 121.300 0.064 0.000 2.392 433 W HA -0.072 4.588 4.660 0.001 0.000 0.279 433 W C 1.590 178.154 176.519 0.075 0.000 1.225 433 W CA 0.467 57.856 57.345 0.074 0.000 1.233 433 W CB -0.738 28.781 29.460 0.098 0.000 1.122 433 W HN -0.033 nan 8.180 nan 0.000 0.561 434 M N 1.635 120.834 119.600 -0.669 0.000 2.632 434 M HA 0.093 4.574 4.480 0.001 0.000 0.256 434 M C 1.694 177.878 176.300 -0.193 0.000 1.080 434 M CA 1.434 56.380 55.300 -0.590 0.000 1.084 434 M CB -0.854 31.220 32.600 -0.875 0.000 1.439 434 M HN 0.146 nan 8.290 nan 0.000 0.509 435 G N 0.423 109.162 108.800 -0.101 0.000 2.574 435 G HA2 -0.299 3.661 3.960 0.001 0.000 0.295 435 G HA3 -0.299 3.661 3.960 0.001 0.000 0.295 435 G C -0.154 174.708 174.900 -0.064 0.000 1.300 435 G CA -0.253 44.819 45.100 -0.047 0.000 0.944 435 G HN 0.212 nan 8.290 nan 0.000 0.551 436 V N 1.722 121.615 119.914 -0.036 0.000 2.399 436 V HA 0.163 4.284 4.120 0.001 0.000 0.245 436 V C 1.357 177.485 176.094 0.057 0.000 1.089 436 V CA 1.009 63.313 62.300 0.007 0.000 1.196 436 V CB -0.799 31.012 31.823 -0.020 0.000 1.221 436 V HN 0.492 nan 8.190 nan 0.000 0.482 437 M N 2.673 122.310 119.600 0.061 0.000 2.202 437 M HA 0.267 4.747 4.480 0.001 0.000 0.316 437 M C 0.641 177.016 176.300 0.126 0.000 1.138 437 M CA -0.452 54.885 55.300 0.062 0.000 1.151 437 M CB 0.304 32.891 32.600 -0.021 0.000 1.422 437 M HN 0.632 nan 8.290 nan 0.000 0.471 438 H N 0.357 119.353 119.070 -0.123 0.000 3.001 438 H HA 0.170 4.726 4.556 0.001 0.000 0.334 438 H C 1.049 176.188 175.328 -0.316 0.000 1.034 438 H CA 1.375 57.260 56.048 -0.273 0.000 1.420 438 H CB 0.229 29.751 29.762 -0.399 0.000 1.405 438 H HN 0.748 nan 8.280 nan 0.000 0.593 439 G N 3.592 111.937 108.800 -0.759 0.000 2.175 439 G HA2 -0.338 3.623 3.960 0.001 0.000 0.265 439 G HA3 -0.338 3.623 3.960 0.001 0.000 0.265 439 G C 0.409 175.056 174.900 -0.422 0.000 0.979 439 G CA 0.747 45.396 45.100 -0.751 0.000 0.663 439 G HN 0.698 nan 8.290 nan 0.000 0.533 440 Y N 0.472 120.754 120.300 -0.030 0.000 2.683 440 Y HA 0.309 4.860 4.550 0.001 0.000 0.297 440 Y C 1.968 177.867 175.900 -0.002 0.000 1.147 440 Y CA 0.458 58.624 58.100 0.109 0.000 1.274 440 Y CB 0.542 39.098 38.460 0.160 0.000 1.143 440 Y HN 0.463 nan 8.280 nan 0.000 0.527 441 E N -0.373 119.707 120.200 -0.200 0.000 2.434 441 E HA 0.000 4.351 4.350 0.001 0.000 0.207 441 E C 1.523 177.980 176.600 -0.239 0.000 0.929 441 E CA 0.415 56.393 56.400 -0.704 0.000 1.001 441 E CB -0.360 28.458 29.700 -1.469 0.000 1.016 441 E HN 0.540 nan 8.360 nan 0.000 0.502 442 I N 3.020 123.563 120.570 -0.044 0.000 2.145 442 I HA -0.349 3.822 4.170 0.001 0.000 0.244 442 I C 2.738 178.923 176.117 0.113 0.000 1.075 442 I CA 2.376 63.732 61.300 0.094 0.000 1.332 442 I CB -0.567 37.558 38.000 0.209 0.000 1.033 442 I HN 0.261 nan 8.210 nan 0.000 0.410 443 E N 1.141 121.393 120.200 0.086 0.000 2.130 443 E HA -0.261 4.090 4.350 0.001 0.000 0.196 443 E C 2.094 178.632 176.600 -0.103 0.000 0.998 443 E CA 1.675 58.065 56.400 -0.016 0.000 0.806 443 E CB -0.628 29.084 29.700 0.020 0.000 0.738 443 E HN 0.427 nan 8.360 nan 0.000 0.459 444 F N 1.136 120.972 119.950 -0.191 0.000 2.367 444 F HA -0.027 4.500 4.527 0.001 0.000 0.298 444 F C 2.321 177.911 175.800 -0.350 0.000 1.094 444 F CA 0.538 58.385 58.000 -0.254 0.000 1.409 444 F CB -0.083 38.832 39.000 -0.143 0.000 1.064 444 F HN -0.110 nan 8.300 nan 0.000 0.528 445 V N -1.111 118.684 119.914 -0.199 0.000 2.307 445 V HA -0.264 3.856 4.120 0.001 0.000 0.245 445 V C 1.819 177.688 176.094 -0.374 0.000 1.045 445 V CA 1.555 63.575 62.300 -0.467 0.000 1.024 445 V CB -0.741 30.788 31.823 -0.491 0.000 0.651 445 V HN 0.165 nan 8.190 nan 0.000 0.449 446 F N 0.901 120.697 119.950 -0.257 0.000 2.802 446 F HA 0.350 4.877 4.527 0.001 0.000 0.300 446 F C 1.841 177.493 175.800 -0.247 0.000 1.168 446 F CA 0.806 58.678 58.000 -0.214 0.000 1.433 446 F CB -0.504 38.349 39.000 -0.244 0.000 1.115 446 F HN 0.302 nan 8.300 nan 0.000 0.582 447 G N 0.093 108.764 108.800 -0.215 0.000 2.176 447 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 447 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 447 G C 0.976 175.526 174.900 -0.584 0.000 1.024 447 G CA 0.312 45.209 45.100 -0.339 0.000 0.755 447 G HN 0.316 nan 8.290 nan 0.000 0.507 448 L N 0.327 121.148 121.223 -0.669 0.000 2.079 448 L HA 0.023 4.364 4.340 0.001 0.000 0.210 448 L C 0.175 176.562 176.870 -0.807 0.000 1.081 448 L CA 2.639 56.995 54.840 -0.807 0.000 0.752 448 L CB -0.904 40.822 42.059 -0.555 0.000 0.896 448 L HN 0.218 nan 8.230 nan 0.000 0.433 449 P HA -0.061 nan 4.420 nan 0.000 0.239 449 P C 1.658 178.671 177.300 -0.479 0.000 1.184 449 P CA 0.875 63.314 63.100 -1.101 0.000 0.760 449 P CB 0.026 30.922 31.700 -1.341 0.000 0.884 450 L N -1.034 119.944 121.223 -0.407 0.000 2.341 450 L HA 0.008 4.348 4.340 0.001 0.000 0.214 450 L C 1.165 178.016 176.870 -0.033 0.000 1.115 450 L CA 0.352 55.022 54.840 -0.284 0.000 0.820 450 L CB -0.460 41.391 42.059 -0.347 0.000 0.944 450 L HN -0.037 nan 8.230 nan 0.000 0.452 451 E N 0.719 120.988 120.200 0.116 0.000 2.220 451 E HA -0.025 4.325 4.350 0.001 0.000 0.272 451 E C 1.073 177.775 176.600 0.171 0.000 1.099 451 E CA -0.039 56.540 56.400 0.297 0.000 0.907 451 E CB 0.486 30.244 29.700 0.096 0.000 1.022 451 E HN 0.003 nan 8.360 nan 0.000 0.428 452 R N 3.613 124.230 120.500 0.195 0.000 2.096 452 R HA -0.048 4.292 4.340 0.001 0.000 0.229 452 R C 0.378 176.726 176.300 0.080 0.000 1.134 452 R CA 1.208 57.371 56.100 0.104 0.000 0.917 452 R CB -0.540 29.819 30.300 0.098 0.000 0.832 452 R HN 0.512 nan 8.270 nan 0.000 0.430 453 R N 2.445 122.990 120.500 0.076 0.000 3.491 453 R HA -0.060 4.281 4.340 0.001 0.000 0.186 453 R C -0.069 176.258 176.300 0.043 0.000 1.737 453 R CA 0.432 56.559 56.100 0.045 0.000 1.218 453 R CB -0.339 29.982 30.300 0.034 0.000 1.301 453 R HN 0.315 nan 8.270 nan 0.000 0.703 454 D N 0.056 120.484 120.400 0.046 0.000 2.249 454 D HA -0.007 4.634 4.640 0.001 0.000 0.371 454 D C -0.375 175.902 176.300 -0.037 0.000 1.055 454 D CA -0.125 53.901 54.000 0.043 0.000 0.897 454 D CB 0.360 41.254 40.800 0.156 0.000 1.466 454 D HN 0.202 nan 8.370 nan 0.000 0.516 455 N N -0.401 118.293 118.700 -0.010 0.000 2.829 455 N HA -0.214 4.526 4.740 0.001 0.000 0.250 455 N C -0.867 174.571 175.510 -0.119 0.000 1.090 455 N CA 0.566 53.574 53.050 -0.070 0.000 0.781 455 N CB -2.077 36.335 38.487 -0.125 0.000 1.124 455 N HN 0.325 nan 8.380 nan 0.000 0.559 456 Y N 0.592 120.861 120.300 -0.051 0.000 2.298 456 Y HA 0.315 4.866 4.550 0.001 0.000 0.329 456 Y C 1.945 177.830 175.900 -0.025 0.000 1.293 456 Y CA 0.176 58.249 58.100 -0.045 0.000 1.388 456 Y CB 0.510 38.894 38.460 -0.126 0.000 1.309 456 Y HN 0.102 nan 8.280 nan 0.000 0.544 457 T N -1.770 112.890 114.554 0.177 0.000 2.754 457 T HA 0.163 4.514 4.350 0.001 0.000 0.286 457 T C 1.089 175.827 174.700 0.063 0.000 0.997 457 T CA -0.748 61.412 62.100 0.100 0.000 0.982 457 T CB 1.009 69.940 68.868 0.106 0.000 1.027 457 T HN 0.546 nan 8.240 nan 0.000 0.529 458 K N 0.830 121.250 120.400 0.034 0.000 2.025 458 K HA 0.123 4.443 4.320 0.001 0.000 0.207 458 K C 2.547 179.145 176.600 -0.003 0.000 1.049 458 K CA 1.739 58.030 56.287 0.007 0.000 0.933 458 K CB -1.316 31.186 32.500 0.003 0.000 0.714 458 K HN 0.760 nan 8.250 nan 0.000 0.438 459 A N 1.088 123.913 122.820 0.008 0.000 1.915 459 A HA -0.310 4.011 4.320 0.001 0.000 0.220 459 A C 2.037 179.602 177.584 -0.031 0.000 1.198 459 A CA 2.394 54.423 52.037 -0.013 0.000 0.647 459 A CB -0.727 18.275 19.000 0.003 0.000 0.825 459 A HN 0.553 nan 8.150 nan 0.000 0.456 460 E N -1.256 118.954 120.200 0.016 0.000 2.107 460 E HA -0.161 4.190 4.350 0.001 0.000 0.191 460 E C 2.136 178.696 176.600 -0.067 0.000 0.982 460 E CA 0.848 57.280 56.400 0.052 0.000 0.809 460 E CB -0.135 29.678 29.700 0.189 0.000 0.756 460 E HN 0.812 nan 8.360 nan 0.000 0.459 461 E N 0.853 120.998 120.200 -0.092 0.000 2.051 461 E HA -0.209 4.142 4.350 0.001 0.000 0.192 461 E C 2.084 178.609 176.600 -0.126 0.000 0.991 461 E CA 0.790 57.098 56.400 -0.153 0.000 0.799 461 E CB 0.118 29.749 29.700 -0.115 0.000 0.748 461 E HN 0.089 nan 8.360 nan 0.000 0.449 462 I N 1.391 121.913 120.570 -0.080 0.000 2.069 462 I HA -0.306 3.864 4.170 0.001 0.000 0.237 462 I C 2.703 178.785 176.117 -0.058 0.000 1.053 462 I CA 0.977 62.237 61.300 -0.065 0.000 1.311 462 I CB -1.531 36.441 38.000 -0.048 0.000 1.030 462 I HN 0.291 nan 8.210 nan 0.000 0.398 463 L N 0.635 121.833 121.223 -0.042 0.000 2.010 463 L HA -0.298 4.043 4.340 0.001 0.000 0.219 463 L C 2.833 179.713 176.870 0.016 0.000 1.077 463 L CA 2.521 57.352 54.840 -0.014 0.000 0.773 463 L CB -1.119 40.938 42.059 -0.005 0.000 0.892 463 L HN 0.286 nan 8.230 nan 0.000 0.436 464 S N -1.231 114.483 115.700 0.024 0.000 2.370 464 S HA -0.277 4.193 4.470 0.001 0.000 0.226 464 S C 2.223 176.748 174.600 -0.126 0.000 1.033 464 S CA 1.465 59.626 58.200 -0.066 0.000 1.011 464 S CB -0.416 62.610 63.200 -0.290 0.000 0.852 464 S HN 0.527 nan 8.310 nan 0.000 0.457 465 R N 1.182 121.607 120.500 -0.125 0.000 2.103 465 R HA -0.003 4.338 4.340 0.001 0.000 0.242 465 R C 2.561 178.826 176.300 -0.059 0.000 1.142 465 R CA 2.165 58.200 56.100 -0.107 0.000 0.960 465 R CB -1.262 28.975 30.300 -0.105 0.000 0.858 465 R HN 0.399 nan 8.270 nan 0.000 0.439 466 S N -0.628 115.049 115.700 -0.038 0.000 2.345 466 S HA 0.002 4.472 4.470 0.001 0.000 0.220 466 S C 1.875 176.492 174.600 0.030 0.000 1.031 466 S CA 1.295 59.499 58.200 0.006 0.000 0.996 466 S CB -0.235 62.970 63.200 0.008 0.000 0.882 466 S HN 0.361 nan 8.310 nan 0.000 0.445 467 I N 1.067 121.614 120.570 -0.037 0.000 2.127 467 I HA -0.176 3.995 4.170 0.001 0.000 0.241 467 I C 2.278 178.323 176.117 -0.120 0.000 1.075 467 I CA 1.109 62.326 61.300 -0.138 0.000 1.334 467 I CB -0.645 37.109 38.000 -0.411 0.000 1.040 467 I HN 0.163 nan 8.210 nan 0.000 0.405 468 V N 1.237 121.046 119.914 -0.175 0.000 2.278 468 V HA -0.365 3.755 4.120 0.001 0.000 0.251 468 V C 2.573 178.679 176.094 0.020 0.000 1.062 468 V CA 2.414 64.638 62.300 -0.127 0.000 1.038 468 V CB -0.766 30.981 31.823 -0.126 0.000 0.646 468 V HN 0.421 nan 8.190 nan 0.000 0.447 469 K N 0.561 120.986 120.400 0.042 0.000 2.026 469 K HA -0.173 4.148 4.320 0.001 0.000 0.208 469 K C 2.210 178.908 176.600 0.164 0.000 1.048 469 K CA 1.713 58.051 56.287 0.085 0.000 0.929 469 K CB -0.433 32.111 32.500 0.073 0.000 0.713 469 K HN 0.390 nan 8.250 nan 0.000 0.439 470 R N -0.879 119.773 120.500 0.252 0.000 2.073 470 R HA -0.115 4.226 4.340 0.001 0.000 0.234 470 R C 2.459 178.981 176.300 0.371 0.000 1.134 470 R CA 1.792 58.098 56.100 0.344 0.000 0.952 470 R CB -0.584 30.033 30.300 0.528 0.000 0.850 470 R HN 0.389 nan 8.270 nan 0.000 0.433 471 W N 0.745 122.056 121.300 0.018 0.000 2.329 471 W HA -0.256 4.404 4.660 0.001 0.000 0.324 471 W C 2.551 179.047 176.519 -0.038 0.000 1.222 471 W CA 0.844 58.175 57.345 -0.024 0.000 1.270 471 W CB -0.472 28.920 29.460 -0.114 0.000 1.167 471 W HN 0.251 nan 8.180 nan 0.000 0.467 472 A N 0.918 123.843 122.820 0.174 0.000 1.881 472 A HA -0.334 3.986 4.320 0.001 0.000 0.219 472 A C 1.784 179.328 177.584 -0.066 0.000 1.215 472 A CA 2.458 54.503 52.037 0.014 0.000 0.648 472 A CB -1.444 17.562 19.000 0.010 0.000 0.832 472 A HN 0.348 nan 8.150 nan 0.000 0.455 473 N N -1.190 117.508 118.700 -0.003 0.000 2.060 473 N HA -0.194 4.547 4.740 0.001 0.000 0.195 473 N C 1.475 176.921 175.510 -0.108 0.000 1.028 473 N CA 1.824 54.858 53.050 -0.027 0.000 0.861 473 N CB -0.648 37.918 38.487 0.131 0.000 1.029 473 N HN 0.569 nan 8.380 nan 0.000 0.428 474 F N 1.480 121.322 119.950 -0.180 0.000 2.095 474 F HA -0.145 4.382 4.527 0.001 0.000 0.298 474 F C 2.202 177.870 175.800 -0.220 0.000 1.104 474 F CA 1.584 59.428 58.000 -0.260 0.000 1.232 474 F CB -0.533 38.225 39.000 -0.404 0.000 0.987 474 F HN 0.051 nan 8.300 nan 0.000 0.475 475 A N 0.365 123.055 122.820 -0.216 0.000 1.883 475 A HA -0.239 4.082 4.320 0.001 0.000 0.217 475 A C 2.264 179.617 177.584 -0.385 0.000 1.186 475 A CA 2.192 54.066 52.037 -0.272 0.000 0.624 475 A CB -0.757 18.146 19.000 -0.161 0.000 0.822 475 A HN 0.496 nan 8.150 nan 0.000 0.444 476 K N -1.935 118.169 120.400 -0.493 0.000 2.007 476 K HA -0.065 4.255 4.320 0.001 0.000 0.206 476 K C 1.297 177.496 176.600 -0.669 0.000 1.047 476 K CA 1.812 57.652 56.287 -0.745 0.000 0.937 476 K CB -0.216 31.473 32.500 -1.352 0.000 0.718 476 K HN 0.718 nan 8.250 nan 0.000 0.438 477 Y N -1.251 118.947 120.300 -0.170 0.000 2.500 477 Y HA 0.272 4.823 4.550 0.001 0.000 0.246 477 Y C 0.890 176.664 175.900 -0.210 0.000 1.146 477 Y CA -0.217 57.795 58.100 -0.147 0.000 1.230 477 Y CB 1.422 39.830 38.460 -0.087 0.000 1.214 477 Y HN 0.177 nan 8.280 nan 0.000 0.526 478 G N 1.791 110.390 108.800 -0.334 0.000 2.198 478 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 478 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 478 G C -0.537 174.257 174.900 -0.177 0.000 1.042 478 G CA 0.210 45.017 45.100 -0.487 0.000 0.791 478 G HN 0.357 nan 8.290 nan 0.000 0.502 479 N N -0.413 118.189 118.700 -0.163 0.000 2.616 479 N HA 0.363 5.104 4.740 0.001 0.000 0.281 479 N C -2.793 172.585 175.510 -0.219 0.000 1.145 479 N CA -1.408 51.528 53.050 -0.190 0.000 0.919 479 N CB 2.333 40.817 38.487 -0.004 0.000 1.509 479 N HN -0.045 nan 8.380 nan 0.000 0.537 480 P HA 0.105 nan 4.420 nan 0.000 0.235 480 P C -0.460 176.844 177.300 0.007 0.000 1.725 480 P CA -0.090 62.823 63.100 -0.312 0.000 0.894 480 P CB 0.121 31.267 31.700 -0.923 0.000 1.704 481 Q N 0.658 120.480 119.800 0.037 0.000 2.312 481 Q HA 0.233 4.573 4.340 0.001 0.000 0.236 481 Q C 0.283 176.378 176.000 0.160 0.000 0.965 481 Q CA 0.100 55.991 55.803 0.147 0.000 0.894 481 Q CB 1.199 30.005 28.738 0.113 0.000 1.225 481 Q HN 0.136 nan 8.270 nan 0.000 0.478 482 E N 1.583 121.879 120.200 0.159 0.000 2.149 482 E HA 0.121 4.472 4.350 0.001 0.000 0.255 482 E C 0.106 176.764 176.600 0.097 0.000 0.888 482 E CA -0.237 56.237 56.400 0.123 0.000 0.742 482 E CB 0.774 30.544 29.700 0.116 0.000 1.164 482 E HN 0.696 nan 8.360 nan 0.000 0.422 483 T N 0.898 115.501 114.554 0.082 0.000 3.081 483 T HA 0.063 4.413 4.350 0.001 0.000 0.255 483 T C 1.167 175.896 174.700 0.049 0.000 1.113 483 T CA 0.614 62.753 62.100 0.064 0.000 1.082 483 T CB 0.279 69.177 68.868 0.050 0.000 0.939 483 T HN 0.319 nan 8.240 nan 0.000 0.506 484 Q N 0.443 120.271 119.800 0.046 0.000 2.394 484 Q HA 0.271 4.612 4.340 0.001 0.000 0.218 484 Q C 0.548 176.565 176.000 0.029 0.000 0.907 484 Q CA 0.178 56.002 55.803 0.034 0.000 0.919 484 Q CB 0.441 29.197 28.738 0.030 0.000 1.051 484 Q HN 0.323 nan 8.270 nan 0.000 0.538 485 N N 1.301 120.020 118.700 0.031 0.000 2.758 485 N HA 0.105 4.846 4.740 0.001 0.000 0.293 485 N C -0.525 175.000 175.510 0.026 0.000 1.273 485 N CA 0.665 53.729 53.050 0.023 0.000 1.022 485 N CB -0.464 38.033 38.487 0.016 0.000 1.334 485 N HN 0.366 nan 8.380 nan 0.000 0.519 486 N N -1.005 117.713 118.700 0.030 0.000 2.721 486 N HA -0.241 4.499 4.740 0.001 0.000 0.249 486 N C 0.201 175.732 175.510 0.036 0.000 1.072 486 N CA 1.146 54.214 53.050 0.030 0.000 0.710 486 N CB -2.137 36.364 38.487 0.023 0.000 0.993 486 N HN 0.286 nan 8.380 nan 0.000 0.547 487 S N -0.746 114.982 115.700 0.047 0.000 2.645 487 S HA 0.567 5.038 4.470 0.001 0.000 0.266 487 S C 0.883 175.522 174.600 0.064 0.000 1.258 487 S CA 0.005 58.237 58.200 0.053 0.000 0.990 487 S CB 1.089 64.330 63.200 0.069 0.000 0.967 487 S HN 0.620 nan 8.310 nan 0.000 0.556 488 T N 2.315 116.906 114.554 0.062 0.000 2.870 488 T HA 0.129 4.480 4.350 0.001 0.000 0.300 488 T C 0.415 175.189 174.700 0.123 0.000 0.989 488 T CA 0.080 62.223 62.100 0.071 0.000 1.139 488 T CB 0.605 69.498 68.868 0.041 0.000 0.920 488 T HN 0.456 nan 8.240 nan 0.000 0.537 489 S N 2.633 118.417 115.700 0.140 0.000 2.549 489 S HA 0.105 4.576 4.470 0.001 0.000 0.283 489 S C -0.523 174.263 174.600 0.310 0.000 1.320 489 S CA -0.562 57.761 58.200 0.205 0.000 1.058 489 S CB 0.054 63.356 63.200 0.171 0.000 0.882 489 S HN 0.627 nan 8.310 nan 0.000 0.498 490 W N 8.557 129.959 121.300 0.169 0.000 2.317 490 W HA 0.384 5.045 4.660 0.001 0.000 0.327 490 W C -2.625 174.121 176.519 0.378 0.000 1.036 490 W CA -3.255 54.239 57.345 0.248 0.000 1.419 490 W CB 0.129 29.718 29.460 0.215 0.000 1.253 490 W HN 0.453 nan 8.180 nan 0.000 0.392 491 P HA -0.021 nan 4.420 nan 0.000 0.269 491 P C -0.121 177.451 177.300 0.453 0.000 1.209 491 P CA 0.111 63.496 63.100 0.474 0.000 0.776 491 P CB 1.526 33.422 31.700 0.327 0.000 0.876 492 V N 3.973 123.984 119.914 0.162 0.000 2.763 492 V HA -0.081 4.040 4.120 0.001 0.000 0.306 492 V C 0.721 176.833 176.094 0.029 0.000 1.059 492 V CA 0.239 62.422 62.300 -0.195 0.000 1.138 492 V CB -0.590 31.106 31.823 -0.211 0.000 0.940 492 V HN 0.447 nan 8.190 nan 0.000 0.489 493 F N 6.243 126.128 119.950 -0.107 0.000 2.439 493 F HA 0.323 4.850 4.527 0.001 0.000 0.356 493 F C 0.586 176.390 175.800 0.008 0.000 1.161 493 F CA -0.089 57.939 58.000 0.047 0.000 1.151 493 F CB -0.097 38.982 39.000 0.132 0.000 1.222 493 F HN 0.394 nan 8.300 nan 0.000 0.558 494 K N 2.684 122.901 120.400 -0.306 0.000 2.098 494 K HA 0.127 4.448 4.320 0.001 0.000 0.261 494 K C 1.182 177.537 176.600 -0.408 0.000 0.987 494 K CA 0.213 56.359 56.287 -0.235 0.000 0.916 494 K CB 1.748 34.154 32.500 -0.156 0.000 1.039 494 K HN 0.673 nan 8.250 nan 0.000 0.455 495 S N 0.714 116.307 115.700 -0.179 0.000 2.453 495 S HA -0.098 4.372 4.470 0.001 0.000 0.231 495 S C 1.305 175.812 174.600 -0.155 0.000 1.005 495 S CA 1.583 59.705 58.200 -0.129 0.000 0.949 495 S CB -0.136 63.053 63.200 -0.019 0.000 0.774 495 S HN 0.692 nan 8.310 nan 0.000 0.510 496 T N 2.169 116.631 114.554 -0.155 0.000 2.684 496 T HA 0.045 4.396 4.350 0.001 0.000 0.253 496 T C 1.591 176.206 174.700 -0.142 0.000 1.057 496 T CA 1.358 63.386 62.100 -0.118 0.000 1.162 496 T CB -0.564 68.249 68.868 -0.091 0.000 0.868 496 T HN 0.576 nan 8.240 nan 0.000 0.409 497 E N 1.133 121.230 120.200 -0.172 0.000 2.250 497 E HA 0.114 4.465 4.350 0.001 0.000 0.192 497 E C 0.171 176.655 176.600 -0.193 0.000 0.986 497 E CA -0.075 56.241 56.400 -0.140 0.000 0.849 497 E CB -0.210 29.431 29.700 -0.098 0.000 0.797 497 E HN 0.445 nan 8.360 nan 0.000 0.482 498 Q N 0.876 120.417 119.800 -0.431 0.000 2.457 498 Q HA -0.198 4.142 4.340 0.001 0.000 0.333 498 Q C -1.067 174.847 176.000 -0.144 0.000 1.448 498 Q CA 0.454 55.849 55.803 -0.679 0.000 0.891 498 Q CB -1.293 27.248 28.738 -0.329 0.000 1.142 498 Q HN 0.253 nan 8.270 nan 0.000 0.375 499 K N 1.119 121.485 120.400 -0.057 0.000 2.144 499 K HA 0.570 4.891 4.320 0.001 0.000 0.270 499 K C -0.251 176.675 176.600 0.543 0.000 1.005 499 K CA -0.426 55.980 56.287 0.199 0.000 0.932 499 K CB 0.807 33.380 32.500 0.121 0.000 1.021 499 K HN 0.264 nan 8.250 nan 0.000 0.462 500 Y N -1.002 119.506 120.300 0.346 0.000 2.644 500 Y HA 0.646 5.197 4.550 0.001 0.000 0.338 500 Y C -1.539 174.508 175.900 0.244 0.000 1.119 500 Y CA -1.741 56.636 58.100 0.461 0.000 1.060 500 Y CB 0.802 39.573 38.460 0.519 0.000 1.294 500 Y HN 0.347 nan 8.280 nan 0.000 0.472 501 L N 2.563 123.876 121.223 0.150 0.000 2.322 501 L HA 0.665 5.005 4.340 0.001 0.000 0.281 501 L C -0.097 176.789 176.870 0.026 0.000 1.014 501 L CA -0.284 54.437 54.840 -0.199 0.000 0.815 501 L CB 1.754 43.305 42.059 -0.847 0.000 1.247 501 L HN 0.962 nan 8.230 nan 0.000 0.421 502 T N 3.527 118.096 114.554 0.025 0.000 2.856 502 T HA 0.551 4.901 4.350 0.001 0.000 0.292 502 T C -0.186 174.521 174.700 0.011 0.000 0.980 502 T CA -0.614 61.579 62.100 0.154 0.000 1.091 502 T CB 0.451 69.420 68.868 0.168 0.000 0.936 502 T HN 0.516 nan 8.240 nan 0.000 0.503 503 L N 4.351 125.575 121.223 0.002 0.000 2.298 503 L HA 0.588 4.929 4.340 0.001 0.000 0.284 503 L C -0.157 176.546 176.870 -0.278 0.000 1.013 503 L CA -0.788 53.986 54.840 -0.110 0.000 0.824 503 L CB 0.794 42.841 42.059 -0.021 0.000 1.221 503 L HN 1.006 nan 8.230 nan 0.000 0.418 504 N N -0.801 117.761 118.700 -0.231 0.000 3.116 504 N HA 0.186 4.927 4.740 0.001 0.000 0.244 504 N C 0.351 175.736 175.510 -0.207 0.000 1.485 504 N CA -0.278 52.617 53.050 -0.259 0.000 0.884 504 N CB 0.944 39.341 38.487 -0.151 0.000 1.415 504 N HN 0.295 nan 8.380 nan 0.000 0.524 505 T N -2.936 111.484 114.554 -0.223 0.000 2.951 505 T HA 0.038 4.388 4.350 0.001 0.000 0.268 505 T C 0.592 175.246 174.700 -0.077 0.000 1.073 505 T CA 1.305 63.298 62.100 -0.179 0.000 1.134 505 T CB -0.369 68.388 68.868 -0.184 0.000 0.884 505 T HN 0.567 nan 8.240 nan 0.000 0.479 506 E N 2.409 122.583 120.200 -0.044 0.000 2.546 506 E HA 0.200 4.550 4.350 0.001 0.000 0.307 506 E C 0.779 177.364 176.600 -0.025 0.000 0.688 506 E CA 0.670 57.058 56.400 -0.021 0.000 1.855 506 E CB -0.047 29.651 29.700 -0.003 0.000 1.494 506 E HN 0.552 nan 8.360 nan 0.000 0.550 507 S N 0.497 116.186 115.700 -0.018 0.000 2.454 507 S HA 0.369 4.840 4.470 0.001 0.000 0.306 507 S C -0.239 174.347 174.600 -0.024 0.000 1.100 507 S CA -0.874 57.316 58.200 -0.017 0.000 1.087 507 S CB 1.156 64.352 63.200 -0.006 0.000 1.019 507 S HN 0.323 nan 8.310 nan 0.000 0.480 508 T N 1.897 116.432 114.554 -0.031 0.000 2.814 508 T HA 0.492 4.842 4.350 0.001 0.000 0.297 508 T C -0.068 174.613 174.700 -0.033 0.000 0.956 508 T CA -0.714 61.362 62.100 -0.040 0.000 1.123 508 T CB 0.099 68.934 68.868 -0.054 0.000 0.902 508 T HN 0.765 nan 8.240 nan 0.000 0.528 509 R N 2.308 122.785 120.500 -0.037 0.000 2.832 509 R HA 0.597 4.938 4.340 0.001 0.000 0.271 509 R C -0.313 175.930 176.300 -0.096 0.000 0.996 509 R CA -1.172 54.900 56.100 -0.047 0.000 0.977 509 R CB 1.397 31.677 30.300 -0.033 0.000 1.168 509 R HN 0.547 nan 8.270 nan 0.000 0.482 510 I N 3.013 123.528 120.570 -0.091 0.000 2.315 510 I HA 0.339 4.510 4.170 0.001 0.000 0.291 510 I C 0.158 176.153 176.117 -0.204 0.000 1.006 510 I CA 0.083 61.306 61.300 -0.128 0.000 1.265 510 I CB 0.976 38.958 38.000 -0.031 0.000 1.387 510 I HN 0.516 nan 8.210 nan 0.000 0.475 511 M N 4.892 124.228 119.600 -0.441 0.000 2.691 511 M HA 0.477 4.957 4.480 0.001 0.000 0.293 511 M C -0.250 175.848 176.300 -0.337 0.000 1.259 511 M CA -0.690 54.350 55.300 -0.433 0.000 0.827 511 M CB 2.830 35.114 32.600 -0.526 0.000 1.753 511 M HN 0.548 nan 8.290 nan 0.000 0.465 512 T N -2.059 112.481 114.554 -0.023 0.000 2.908 512 T HA 0.545 4.895 4.350 0.001 0.000 0.290 512 T C -0.423 174.442 174.700 0.275 0.000 1.034 512 T CA -0.871 61.313 62.100 0.141 0.000 1.010 512 T CB 1.728 70.625 68.868 0.048 0.000 1.068 512 T HN 0.703 nan 8.240 nan 0.000 0.481 513 K N 0.426 120.960 120.400 0.224 0.000 3.393 513 K HA -0.144 4.176 4.320 0.001 0.000 0.272 513 K C -0.213 176.430 176.600 0.071 0.000 1.004 513 K CA -0.181 56.171 56.287 0.110 0.000 0.764 513 K CB -1.559 30.980 32.500 0.064 0.000 1.373 513 K HN 0.611 nan 8.250 nan 0.000 0.458 514 L N 1.852 123.041 121.223 -0.057 0.000 2.640 514 L HA -0.083 4.257 4.340 0.001 0.000 0.280 514 L C 0.593 177.368 176.870 -0.157 0.000 1.229 514 L CA 0.890 55.530 54.840 -0.332 0.000 0.919 514 L CB 0.100 41.657 42.059 -0.837 0.000 1.168 514 L HN 0.360 nan 8.230 nan 0.000 0.496 515 R N 3.272 123.715 120.500 -0.094 0.000 3.109 515 R HA -0.283 4.057 4.340 0.001 0.000 0.241 515 R C 1.112 177.438 176.300 0.044 0.000 0.882 515 R CA 0.718 56.822 56.100 0.006 0.000 0.604 515 R CB -2.130 28.189 30.300 0.031 0.000 1.040 515 R HN 0.863 nan 8.270 nan 0.000 0.480 516 A N 0.640 123.485 122.820 0.041 0.000 1.855 516 A HA -0.259 4.061 4.320 0.001 0.000 0.215 516 A C 2.083 179.716 177.584 0.083 0.000 1.191 516 A CA 1.576 53.647 52.037 0.056 0.000 0.613 516 A CB -0.229 18.798 19.000 0.045 0.000 0.829 516 A HN 0.493 nan 8.150 nan 0.000 0.442 517 Q N -0.366 119.483 119.800 0.082 0.000 2.029 517 Q HA -0.302 4.039 4.340 0.001 0.000 0.209 517 Q C 2.130 178.219 176.000 0.148 0.000 0.999 517 Q CA 2.794 58.662 55.803 0.108 0.000 0.857 517 Q CB -0.417 28.368 28.738 0.078 0.000 0.926 517 Q HN 0.704 nan 8.270 nan 0.000 0.415 518 Q N -1.160 118.720 119.800 0.133 0.000 2.079 518 Q HA -0.047 4.294 4.340 0.001 0.000 0.200 518 Q C 2.347 178.492 176.000 0.242 0.000 0.974 518 Q CA 1.671 57.519 55.803 0.074 0.000 0.840 518 Q CB -0.471 28.401 28.738 0.223 0.000 0.898 518 Q HN 0.451 nan 8.270 nan 0.000 0.430 519 c N 0.281 119.045 118.600 0.273 0.000 2.437 519 c HA 0.007 4.578 4.570 0.001 0.000 0.283 519 c C 2.473 176.709 174.090 0.242 0.000 1.424 519 c CA 0.205 56.726 56.329 0.321 0.000 1.782 519 c CB -0.811 41.816 42.510 0.195 0.000 1.833 519 c HN 0.442 nan 8.230 nan 0.000 0.532 520 R N 0.382 120.984 120.500 0.171 0.000 2.073 520 R HA -0.157 4.184 4.340 0.001 0.000 0.234 520 R C 2.089 178.473 176.300 0.139 0.000 1.134 520 R CA 1.825 58.008 56.100 0.138 0.000 0.952 520 R CB -0.540 29.832 30.300 0.120 0.000 0.850 520 R HN 0.523 nan 8.270 nan 0.000 0.433 521 F N -0.207 119.692 119.950 -0.085 0.000 2.065 521 F HA -0.252 4.275 4.527 0.001 0.000 0.298 521 F C 1.511 177.209 175.800 -0.169 0.000 1.112 521 F CA 1.946 59.813 58.000 -0.221 0.000 1.212 521 F CB -0.436 38.089 39.000 -0.791 0.000 0.975 521 F HN 0.086 nan 8.300 nan 0.000 0.476 522 W N 0.162 121.606 121.300 0.241 0.000 2.388 522 W HA -0.124 4.537 4.660 0.001 0.000 0.294 522 W C 2.575 179.148 176.519 0.091 0.000 1.212 522 W CA 1.558 58.999 57.345 0.160 0.000 1.271 522 W CB -0.903 28.701 29.460 0.241 0.000 1.126 522 W HN -0.115 nan 8.180 nan 0.000 0.535 523 T N -1.329 113.399 114.554 0.290 0.000 2.937 523 T HA -0.062 4.289 4.350 0.001 0.000 0.260 523 T C 1.786 176.559 174.700 0.121 0.000 1.051 523 T CA 1.555 63.766 62.100 0.186 0.000 1.141 523 T CB -0.202 68.755 68.868 0.150 0.000 0.879 523 T HN -0.048 nan 8.240 nan 0.000 0.459 524 S N 0.091 115.850 115.700 0.098 0.000 2.452 524 S HA 0.306 4.777 4.470 0.001 0.000 0.225 524 S C 1.488 176.153 174.600 0.108 0.000 1.057 524 S CA -0.096 58.156 58.200 0.088 0.000 0.949 524 S CB -0.139 63.110 63.200 0.081 0.000 0.836 524 S HN 0.511 nan 8.310 nan 0.000 0.518 525 F N 0.669 120.514 119.950 -0.176 0.000 2.123 525 F HA 0.069 4.597 4.527 0.001 0.000 0.289 525 F C 1.971 177.595 175.800 -0.294 0.000 1.099 525 F CA 0.766 58.602 58.000 -0.273 0.000 1.234 525 F CB -0.163 38.573 39.000 -0.441 0.000 1.034 525 F HN 0.189 nan 8.300 nan 0.000 0.479 526 F N 2.260 121.703 119.950 -0.845 0.000 2.202 526 F HA -0.033 4.494 4.527 0.001 0.000 0.301 526 F C -1.194 174.373 175.800 -0.388 0.000 1.082 526 F CA 0.972 58.438 58.000 -0.890 0.000 1.313 526 F CB -1.543 37.028 39.000 -0.715 0.000 1.024 526 F HN -0.068 nan 8.300 nan 0.000 0.495 527 P HA -0.112 nan 4.420 nan 0.000 0.234 527 P C 0.791 177.998 177.300 -0.155 0.000 1.167 527 P CA 1.433 64.503 63.100 -0.051 0.000 0.763 527 P CB -0.022 31.708 31.700 0.050 0.000 0.835 528 K N -0.802 119.461 120.400 -0.228 0.000 2.242 528 K HA 0.048 4.369 4.320 0.001 0.000 0.200 528 K C 1.121 177.599 176.600 -0.204 0.000 1.050 528 K CA 0.154 56.358 56.287 -0.138 0.000 0.981 528 K CB -0.261 32.240 32.500 0.002 0.000 0.795 528 K HN 0.066 nan 8.250 nan 0.000 0.477 529 V N 0.000 119.638 119.914 -0.460 0.000 2.409 529 V HA 0.000 4.121 4.120 0.001 0.000 0.244 529 V CA 0.000 62.062 62.300 -0.396 0.000 1.235 529 V CB 0.000 31.388 31.823 -0.725 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556