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 2wig_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIIIATKNGK VRGMQLTVFG GTVTAFLGIP YAQPPLGRLR FKKPQSLTKW DATA SEQUENCE TDIWNATKYA NScCQNIDQS FPGFHGSEMW NPNTDLSEDc LYLNVWIPAP DATA SEQUENCE KPKNATVLIW IYGGGFQTGT SSLHVYDGKF LARVERVIVV SMNYRVGALG DATA SEQUENCE FLALPGNPEA PGNMGLFDQQ LALQWVQKNI AAFGGNPKSV TLFGESAGAA DATA SEQUENCE SVSLHLLSPG SHSLFTRAIL QSGSFNAPWA VTSLYEARNR TLNLAKLTGc DATA SEQUENCE SRENETEIIK cLRNKDPQEI LLNEAFVVPY GTPLSVNFGP TVDGDFLTDM DATA SEQUENCE PDILLELGQF KKTQILVGVN KDEGTAFLVY GAPGFSKDNN SIITRKEFQE DATA SEQUENCE GLKIFFPGVS EFGKESILFH YTDWVDDQRP ENYREALGDV VGDYNFIcPA DATA SEQUENCE LEFTKKFSEW GNNAFFYYFE HRSSKLPWPE WMGVMHGYEI EFVFGLPLER DATA SEQUENCE RDQYTKAEEI LSRSIVKRWA NFAKYGNPQE TQNNSTSWPV FKSTEQKYLT DATA SEQUENCE LNTESTRIMT KLRAQQcRFW TSFFPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.311 176.300 0.018 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 I N 3.219 123.798 120.570 0.015 0.000 2.359 4 I HA 0.522 4.689 4.170 -0.005 0.000 0.284 4 I C -0.210 175.991 176.117 0.140 0.000 1.018 4 I CA -0.783 60.556 61.300 0.065 0.000 1.173 4 I CB 0.878 38.910 38.000 0.052 0.000 1.326 4 I HN 0.256 nan 8.210 nan 0.000 0.462 5 I N 6.621 127.276 120.570 0.141 0.000 2.433 5 I HA 0.493 4.660 4.170 -0.005 0.000 0.292 5 I C -0.543 175.635 176.117 0.103 0.000 1.001 5 I CA -0.304 61.097 61.300 0.168 0.000 1.119 5 I CB 1.647 39.719 38.000 0.119 0.000 1.289 5 I HN 0.302 nan 8.210 nan 0.000 0.438 6 I N 5.132 125.746 120.570 0.073 0.000 2.433 6 I HA 0.519 4.686 4.170 -0.005 0.000 0.292 6 I C 0.196 176.235 176.117 -0.129 0.000 1.001 6 I CA -0.790 60.392 61.300 -0.198 0.000 1.119 6 I CB 1.769 39.316 38.000 -0.755 0.000 1.289 6 I HN 0.572 nan 8.210 nan 0.000 0.438 7 A N 4.929 127.663 122.820 -0.143 0.000 2.302 7 A HA 0.563 4.880 4.320 -0.005 0.000 0.295 7 A C 0.475 177.980 177.584 -0.131 0.000 1.235 7 A CA -0.267 51.715 52.037 -0.092 0.000 0.876 7 A CB 0.064 19.018 19.000 -0.078 0.000 1.133 7 A HN 0.804 nan 8.150 nan 0.000 0.533 8 T N 0.097 114.608 114.554 -0.072 0.000 2.944 8 T HA 0.361 4.708 4.350 -0.005 0.000 0.284 8 T C 0.941 175.549 174.700 -0.153 0.000 1.010 8 T CA -0.761 61.292 62.100 -0.078 0.000 1.025 8 T CB 0.933 69.868 68.868 0.111 0.000 1.079 8 T HN 0.473 nan 8.240 nan 0.000 0.516 9 K N 1.033 121.326 120.400 -0.179 0.000 2.228 9 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 9 K C 1.364 177.837 176.600 -0.212 0.000 1.045 9 K CA 1.421 57.603 56.287 -0.174 0.000 0.931 9 K CB -0.296 32.104 32.500 -0.167 0.000 0.727 9 K HN 0.611 nan 8.250 nan 0.000 0.458 10 N N -0.338 118.190 118.700 -0.286 0.000 2.254 10 N HA 0.061 4.798 4.740 -0.005 0.000 0.190 10 N C 0.793 175.638 175.510 -1.109 0.000 1.107 10 N CA 0.566 53.316 53.050 -0.501 0.000 0.869 10 N CB 1.477 39.762 38.487 -0.336 0.000 0.983 10 N HN 0.200 nan 8.380 nan 0.000 0.487 11 G N 0.462 108.713 108.800 -0.915 0.000 2.359 11 G HA2 0.051 4.008 3.960 -0.005 0.000 0.293 11 G HA3 0.051 4.008 3.960 -0.005 0.000 0.293 11 G C -1.691 173.087 174.900 -0.203 0.000 1.300 11 G CA -0.857 43.670 45.100 -0.955 0.000 0.888 11 G HN -0.081 nan 8.290 nan 0.000 0.541 12 K N -0.648 119.853 120.400 0.168 0.000 2.118 12 K HA 0.636 4.953 4.320 -0.005 0.000 0.264 12 K C 0.018 177.021 176.600 0.671 0.000 1.000 12 K CA -0.489 56.009 56.287 0.352 0.000 0.929 12 K CB 1.919 34.574 32.500 0.258 0.000 1.021 12 K HN 1.074 nan 8.250 nan 0.000 0.463 13 V N -0.481 119.737 119.914 0.506 0.000 2.760 13 V HA 0.544 4.661 4.120 -0.005 0.000 0.309 13 V C -0.882 175.523 176.094 0.517 0.000 1.077 13 V CA -1.107 61.546 62.300 0.588 0.000 0.910 13 V CB 1.733 33.940 31.823 0.640 0.000 1.008 13 V HN 0.833 nan 8.190 nan 0.000 0.424 14 R N 2.821 123.572 120.500 0.419 0.000 2.474 14 R HA 0.815 5.152 4.340 -0.005 0.000 0.295 14 R C 0.183 176.544 176.300 0.102 0.000 0.980 14 R CA 0.236 56.488 56.100 0.253 0.000 0.934 14 R CB 1.758 32.132 30.300 0.123 0.000 1.101 14 R HN 1.152 nan 8.270 nan 0.000 0.469 15 G N 2.790 111.422 108.800 -0.279 0.000 2.938 15 G HA2 0.561 4.518 3.960 -0.005 0.000 0.258 15 G HA3 0.561 4.518 3.960 -0.005 0.000 0.258 15 G C -0.748 173.885 174.900 -0.445 0.000 1.356 15 G CA -0.864 43.745 45.100 -0.818 0.000 1.052 15 G HN 0.668 nan 8.290 nan 0.000 0.550 16 M N -0.953 118.383 119.600 -0.440 0.000 2.484 16 M HA 0.545 5.022 4.480 -0.005 0.000 0.289 16 M C -1.572 174.611 176.300 -0.196 0.000 1.206 16 M CA -0.949 54.203 55.300 -0.246 0.000 0.892 16 M CB 2.522 35.004 32.600 -0.195 0.000 1.712 16 M HN 0.287 nan 8.290 nan 0.000 0.462 17 Q N 3.021 122.748 119.800 -0.122 0.000 2.235 17 Q HA 0.707 5.044 4.340 -0.005 0.000 0.250 17 Q C -1.242 174.721 176.000 -0.063 0.000 0.909 17 Q CA -0.325 55.431 55.803 -0.077 0.000 0.910 17 Q CB 2.329 31.038 28.738 -0.049 0.000 1.223 17 Q HN 0.790 nan 8.270 nan 0.000 0.432 18 L N 0.960 122.156 121.223 -0.045 0.000 2.408 18 L HA 0.440 4.777 4.340 -0.005 0.000 0.268 18 L C -0.185 176.653 176.870 -0.054 0.000 0.986 18 L CA -0.768 54.040 54.840 -0.053 0.000 0.820 18 L CB 2.244 44.271 42.059 -0.053 0.000 1.303 18 L HN 0.424 nan 8.230 nan 0.000 0.411 19 T N 2.521 117.042 114.554 -0.055 0.000 2.743 19 T HA 0.510 4.857 4.350 -0.005 0.000 0.293 19 T C -0.254 174.390 174.700 -0.093 0.000 0.945 19 T CA -0.277 61.796 62.100 -0.045 0.000 1.030 19 T CB 1.026 69.884 68.868 -0.017 0.000 0.912 19 T HN 0.261 nan 8.240 nan 0.000 0.483 20 V N 4.429 124.273 119.914 -0.116 0.000 2.569 20 V HA 0.403 4.520 4.120 -0.005 0.000 0.301 20 V C -0.080 175.955 176.094 -0.099 0.000 1.044 20 V CA -1.144 60.985 62.300 -0.285 0.000 0.874 20 V CB 0.607 32.133 31.823 -0.493 0.000 1.002 20 V HN 1.080 nan 8.190 nan 0.000 0.424 21 F N 2.981 122.974 119.950 0.072 0.000 3.027 21 F HA -0.235 4.289 4.527 -0.005 0.000 0.276 21 F C 1.604 177.430 175.800 0.043 0.000 0.967 21 F CA 0.589 58.627 58.000 0.064 0.000 0.929 21 F CB -1.013 38.032 39.000 0.075 0.000 0.873 21 F HN 1.085 nan 8.300 nan 0.000 0.787 22 G N 0.012 108.924 108.800 0.187 0.000 2.221 22 G HA2 0.048 4.005 3.960 -0.005 0.000 0.265 22 G HA3 0.048 4.005 3.960 -0.005 0.000 0.265 22 G C 0.353 175.309 174.900 0.093 0.000 1.041 22 G CA 0.230 45.399 45.100 0.115 0.000 0.807 22 G HN 1.464 nan 8.290 nan 0.000 0.502 23 G N -2.328 106.521 108.800 0.082 0.000 2.827 23 G HA2 0.830 4.787 3.960 -0.005 0.000 0.296 23 G HA3 0.830 4.787 3.960 -0.005 0.000 0.296 23 G C -0.912 174.008 174.900 0.032 0.000 1.362 23 G CA 0.320 45.458 45.100 0.064 0.000 0.809 23 G HN 0.736 nan 8.290 nan 0.000 0.522 24 T N -0.130 114.442 114.554 0.031 0.000 2.861 24 T HA 0.603 4.950 4.350 -0.005 0.000 0.287 24 T C -0.791 173.925 174.700 0.026 0.000 1.003 24 T CA -0.292 61.817 62.100 0.016 0.000 0.977 24 T CB 1.840 70.720 68.868 0.021 0.000 0.996 24 T HN 0.416 nan 8.240 nan 0.000 0.448 25 V N 2.924 122.846 119.914 0.013 0.000 2.628 25 V HA 0.530 4.647 4.120 -0.005 0.000 0.306 25 V C 0.115 176.248 176.094 0.066 0.000 1.045 25 V CA -0.786 61.549 62.300 0.059 0.000 0.905 25 V CB 2.190 34.044 31.823 0.050 0.000 0.997 25 V HN 1.006 nan 8.190 nan 0.000 0.436 26 T N 3.936 118.555 114.554 0.109 0.000 2.744 26 T HA 0.681 5.028 4.350 -0.005 0.000 0.291 26 T C -0.016 174.724 174.700 0.067 0.000 0.957 26 T CA -0.254 61.870 62.100 0.041 0.000 1.002 26 T CB 1.304 70.229 68.868 0.096 0.000 0.919 26 T HN 0.907 nan 8.240 nan 0.000 0.468 27 A N 3.094 125.828 122.820 -0.143 0.000 2.318 27 A HA 0.773 5.090 4.320 -0.005 0.000 0.324 27 A C -0.884 176.461 177.584 -0.398 0.000 1.170 27 A CA -0.712 51.167 52.037 -0.264 0.000 0.810 27 A CB 0.389 19.215 19.000 -0.290 0.000 1.198 27 A HN 0.767 nan 8.150 nan 0.000 0.484 28 F N 3.147 122.942 119.950 -0.258 0.000 2.359 28 F HA 0.357 4.881 4.527 -0.005 0.000 0.370 28 F C -0.067 175.569 175.800 -0.273 0.000 1.077 28 F CA -0.299 57.628 58.000 -0.122 0.000 1.136 28 F CB 1.041 40.088 39.000 0.080 0.000 1.387 28 F HN 0.364 nan 8.300 nan 0.000 0.468 29 L N 2.495 123.601 121.223 -0.194 0.000 2.305 29 L HA 0.529 4.866 4.340 -0.005 0.000 0.281 29 L C 1.022 177.862 176.870 -0.051 0.000 1.085 29 L CA -0.579 54.096 54.840 -0.275 0.000 0.813 29 L CB 1.018 42.785 42.059 -0.488 0.000 1.157 29 L HN 0.842 nan 8.230 nan 0.000 0.436 30 G N 3.890 112.695 108.800 0.008 0.000 2.289 30 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.280 30 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.280 30 G C -0.141 174.854 174.900 0.158 0.000 1.089 30 G CA -0.417 44.741 45.100 0.098 0.000 0.939 30 G HN 0.519 nan 8.290 nan 0.000 0.499 31 I N 1.645 122.211 120.570 -0.007 0.000 2.441 31 I HA 0.271 4.438 4.170 -0.005 0.000 0.287 31 I C -1.330 174.620 176.117 -0.279 0.000 1.049 31 I CA -2.167 58.962 61.300 -0.284 0.000 1.381 31 I CB 1.111 38.941 38.000 -0.283 0.000 1.409 31 I HN 0.025 nan 8.210 nan 0.000 0.523 32 P HA 0.095 nan 4.420 nan 0.000 0.282 32 P C -0.867 176.225 177.300 -0.346 0.000 1.249 32 P CA 0.067 62.815 63.100 -0.586 0.000 0.806 32 P CB 0.713 31.971 31.700 -0.738 0.000 0.984 33 Y N 0.123 120.178 120.300 -0.409 0.000 2.540 33 Y HA 0.741 5.288 4.550 -0.005 0.000 0.257 33 Y C -0.077 175.775 175.900 -0.080 0.000 1.090 33 Y CA -0.514 57.442 58.100 -0.239 0.000 1.242 33 Y CB 0.193 38.440 38.460 -0.355 0.000 1.325 33 Y HN 0.473 nan 8.280 nan 0.000 0.544 34 A N 0.617 123.171 122.820 -0.443 0.000 2.583 34 A HA 0.544 4.861 4.320 -0.005 0.000 0.289 34 A C -1.261 176.175 177.584 -0.247 0.000 1.151 34 A CA -1.116 50.758 52.037 -0.271 0.000 0.695 34 A CB 1.096 19.894 19.000 -0.338 0.000 1.290 34 A HN 0.262 nan 8.150 nan 0.000 0.419 35 Q N 0.697 120.415 119.800 -0.136 0.000 2.332 35 Q HA 0.305 4.642 4.340 -0.005 0.000 0.263 35 Q C -2.247 173.663 176.000 -0.150 0.000 0.979 35 Q CA -1.331 54.410 55.803 -0.104 0.000 0.885 35 Q CB 0.222 28.930 28.738 -0.049 0.000 1.218 35 Q HN 0.353 nan 8.270 nan 0.000 0.405 36 P HA -0.057 nan 4.420 nan 0.000 0.261 36 P C -2.387 174.855 177.300 -0.096 0.000 1.173 36 P CA -0.549 62.482 63.100 -0.116 0.000 0.760 36 P CB 0.129 31.805 31.700 -0.040 0.000 0.783 37 P HA 0.197 nan 4.420 nan 0.000 0.214 37 P C -0.781 176.453 177.300 -0.109 0.000 1.849 37 P CA 0.129 63.167 63.100 -0.104 0.000 1.022 37 P CB 0.178 31.810 31.700 -0.114 0.000 1.912 38 L N 0.104 121.277 121.223 -0.084 0.000 2.358 38 L HA 0.677 5.014 4.340 -0.005 0.000 0.268 38 L C 1.645 178.471 176.870 -0.073 0.000 1.032 38 L CA -0.261 54.531 54.840 -0.080 0.000 0.805 38 L CB 0.732 42.762 42.059 -0.049 0.000 1.253 38 L HN 0.344 nan 8.230 nan 0.000 0.452 39 G N 1.198 109.954 108.800 -0.073 0.000 2.620 39 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.315 39 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.315 39 G C 0.992 175.862 174.900 -0.050 0.000 1.179 39 G CA 0.838 45.907 45.100 -0.051 0.000 0.971 39 G HN 0.857 nan 8.290 nan 0.000 0.544 40 R N 1.142 121.625 120.500 -0.030 0.000 2.276 40 R HA 0.284 4.621 4.340 -0.005 0.000 0.203 40 R C 2.290 178.579 176.300 -0.019 0.000 1.017 40 R CA 1.353 57.445 56.100 -0.014 0.000 1.010 40 R CB -0.286 30.011 30.300 -0.005 0.000 0.900 40 R HN 0.572 nan 8.270 nan 0.000 0.469 41 L N 0.745 121.943 121.223 -0.042 0.000 2.567 41 L HA 0.184 4.521 4.340 -0.005 0.000 0.225 41 L C 1.257 178.075 176.870 -0.086 0.000 1.119 41 L CA -0.152 54.658 54.840 -0.050 0.000 0.871 41 L CB -0.213 41.813 42.059 -0.056 0.000 1.036 41 L HN 0.107 nan 8.230 nan 0.000 0.459 42 R N 0.818 121.229 120.500 -0.149 0.000 2.538 42 R HA -0.108 4.229 4.340 -0.005 0.000 0.282 42 R C 0.037 176.177 176.300 -0.266 0.000 1.009 42 R CA 0.306 56.204 56.100 -0.337 0.000 1.063 42 R CB 0.133 30.129 30.300 -0.507 0.000 0.945 42 R HN 0.121 nan 8.270 nan 0.000 0.414 43 F N 0.042 119.963 119.950 -0.048 0.000 2.748 43 F HA -0.313 4.211 4.527 -0.005 0.000 0.370 43 F C 0.039 175.810 175.800 -0.048 0.000 0.620 43 F CA 1.107 59.077 58.000 -0.051 0.000 1.233 43 F CB -1.542 37.434 39.000 -0.041 0.000 1.708 43 F HN 0.586 nan 8.300 nan 0.000 0.298 44 K N 0.611 121.055 120.400 0.074 0.000 2.139 44 K HA 0.497 4.814 4.320 -0.005 0.000 0.243 44 K C 0.424 177.015 176.600 -0.016 0.000 0.983 44 K CA -1.092 55.210 56.287 0.026 0.000 0.890 44 K CB 1.097 33.598 32.500 0.002 0.000 1.090 44 K HN -0.035 nan 8.250 nan 0.000 0.445 45 K N 2.475 122.841 120.400 -0.057 0.000 2.518 45 K HA 0.012 4.329 4.320 -0.005 0.000 0.276 45 K C -2.180 174.385 176.600 -0.059 0.000 0.974 45 K CA -1.002 55.224 56.287 -0.100 0.000 0.986 45 K CB -0.046 32.286 32.500 -0.280 0.000 0.901 45 K HN 0.367 nan 8.250 nan 0.000 0.497 46 P HA -0.021 nan 4.420 nan 0.000 0.271 46 P C -1.047 176.244 177.300 -0.015 0.000 1.216 46 P CA 0.036 63.128 63.100 -0.014 0.000 0.776 46 P CB 0.788 32.516 31.700 0.046 0.000 0.881 47 Q N 0.895 120.677 119.800 -0.029 0.000 2.274 47 Q HA 0.315 4.652 4.340 -0.005 0.000 0.260 47 Q C 0.545 176.547 176.000 0.004 0.000 0.974 47 Q CA -0.596 55.199 55.803 -0.014 0.000 0.876 47 Q CB 1.552 30.277 28.738 -0.021 0.000 1.297 47 Q HN 0.568 nan 8.270 nan 0.000 0.446 48 S N 1.155 116.871 115.700 0.028 0.000 2.589 48 S HA 0.305 4.772 4.470 -0.005 0.000 0.265 48 S C 0.042 174.669 174.600 0.046 0.000 1.342 48 S CA -0.626 57.607 58.200 0.055 0.000 1.005 48 S CB 0.454 63.691 63.200 0.061 0.000 0.909 48 S HN 0.476 nan 8.310 nan 0.000 0.555 49 L N 1.302 122.570 121.223 0.075 0.000 2.322 49 L HA 0.601 4.938 4.340 -0.005 0.000 0.279 49 L C 0.298 177.220 176.870 0.086 0.000 1.036 49 L CA 0.170 55.061 54.840 0.085 0.000 0.807 49 L CB 1.721 43.859 42.059 0.133 0.000 1.226 49 L HN 0.971 nan 8.230 nan 0.000 0.433 50 T N 3.479 118.088 114.554 0.091 0.000 2.929 50 T HA 0.381 4.728 4.350 -0.005 0.000 0.284 50 T C -0.394 174.354 174.700 0.079 0.000 1.014 50 T CA -0.704 61.435 62.100 0.065 0.000 1.051 50 T CB 0.558 69.459 68.868 0.055 0.000 1.028 50 T HN 0.594 nan 8.240 nan 0.000 0.485 51 K N 2.978 123.366 120.400 -0.019 0.000 2.543 51 K HA 0.038 4.355 4.320 -0.005 0.000 0.279 51 K C -0.220 176.408 176.600 0.046 0.000 1.001 51 K CA 0.349 56.557 56.287 -0.132 0.000 1.088 51 K CB 0.213 32.632 32.500 -0.134 0.000 0.863 51 K HN 0.571 nan 8.250 nan 0.000 0.488 52 W N 0.554 121.923 121.300 0.114 0.000 2.578 52 W HA 0.528 5.185 4.660 -0.005 0.000 0.364 52 W C -0.259 176.335 176.519 0.125 0.000 1.144 52 W CA -0.779 56.651 57.345 0.142 0.000 1.242 52 W CB 0.729 30.330 29.460 0.234 0.000 1.382 52 W HN 0.581 nan 8.180 nan 0.000 0.625 53 T N -0.436 114.329 114.554 0.352 0.000 4.350 53 T HA 0.190 4.537 4.350 -0.005 0.000 0.164 53 T C -1.173 173.626 174.700 0.166 0.000 0.638 53 T CA -0.542 61.652 62.100 0.157 0.000 1.149 53 T CB -1.248 67.634 68.868 0.022 0.000 1.068 53 T HN 0.853 nan 8.240 nan 0.000 0.531 54 D N 0.499 121.029 120.400 0.217 0.000 8.508 54 D HA -0.097 4.540 4.640 -0.005 0.000 0.254 54 D C -0.790 175.783 176.300 0.455 0.000 2.363 54 D CA 0.045 54.272 54.000 0.378 0.000 2.273 54 D CB -0.348 40.855 40.800 0.672 0.000 0.857 54 D HN 0.674 nan 8.370 nan 0.000 0.553 55 I N 3.381 124.147 120.570 0.326 0.000 2.337 55 I HA 0.141 4.308 4.170 -0.005 0.000 0.285 55 I C 0.548 176.827 176.117 0.271 0.000 1.041 55 I CA -0.649 60.855 61.300 0.340 0.000 1.199 55 I CB 0.846 38.965 38.000 0.198 0.000 1.370 55 I HN 0.284 nan 8.210 nan 0.000 0.470 56 W N 7.371 128.756 121.300 0.141 0.000 2.308 56 W HA 0.088 4.745 4.660 -0.005 0.000 0.324 56 W C -0.467 176.036 176.519 -0.027 0.000 1.387 56 W CA -0.062 57.169 57.345 -0.189 0.000 1.250 56 W CB 0.519 29.559 29.460 -0.700 0.000 1.257 56 W HN 0.440 nan 8.180 nan 0.000 0.554 57 N N 4.926 123.425 118.700 -0.335 0.000 2.437 57 N HA 0.284 5.021 4.740 -0.005 0.000 0.243 57 N C -0.322 175.188 175.510 -0.001 0.000 1.041 57 N CA 0.000 52.975 53.050 -0.126 0.000 0.940 57 N CB 1.370 39.717 38.487 -0.234 0.000 1.133 57 N HN 0.380 nan 8.380 nan 0.000 0.506 58 A N 1.821 124.788 122.820 0.246 0.000 3.095 58 A HA 0.311 4.628 4.320 -0.005 0.000 0.301 58 A C 0.852 178.444 177.584 0.014 0.000 1.432 58 A CA -0.497 51.702 52.037 0.269 0.000 1.140 58 A CB -0.517 18.723 19.000 0.400 0.000 1.174 58 A HN 0.559 nan 8.150 nan 0.000 0.546 59 T N -2.386 112.132 114.554 -0.059 0.000 3.043 59 T HA 0.305 4.652 4.350 -0.005 0.000 0.272 59 T C 0.278 174.881 174.700 -0.162 0.000 0.990 59 T CA -0.007 62.013 62.100 -0.133 0.000 0.897 59 T CB -0.325 68.471 68.868 -0.120 0.000 1.111 59 T HN 0.706 nan 8.240 nan 0.000 0.529 60 K N 0.021 120.332 120.400 -0.148 0.000 2.536 60 K HA 0.563 4.880 4.320 -0.005 0.000 0.269 60 K C -1.629 174.891 176.600 -0.134 0.000 0.965 60 K CA -1.151 55.035 56.287 -0.169 0.000 0.860 60 K CB 0.891 33.332 32.500 -0.099 0.000 1.423 60 K HN -0.118 nan 8.250 nan 0.000 0.438 61 Y N 1.162 121.432 120.300 -0.050 0.000 2.702 61 Y HA 0.159 4.706 4.550 -0.005 0.000 0.336 61 Y C 1.085 176.933 175.900 -0.087 0.000 1.235 61 Y CA 0.646 58.720 58.100 -0.044 0.000 1.492 61 Y CB 0.480 38.934 38.460 -0.011 0.000 1.308 61 Y HN 0.790 nan 8.280 nan 0.000 0.589 62 A N 3.101 125.958 122.820 0.061 0.000 2.250 62 A HA 0.312 4.629 4.320 -0.005 0.000 0.283 62 A C 0.116 177.654 177.584 -0.077 0.000 1.206 62 A CA -0.917 51.015 52.037 -0.175 0.000 0.840 62 A CB 0.095 18.744 19.000 -0.583 0.000 1.220 62 A HN 0.793 nan 8.150 nan 0.000 0.505 63 N N 0.567 119.194 118.700 -0.121 0.000 2.395 63 N HA 0.138 4.874 4.740 -0.005 0.000 0.246 63 N C -0.051 175.480 175.510 0.035 0.000 1.246 63 N CA 0.352 53.388 53.050 -0.024 0.000 0.879 63 N CB 0.272 38.761 38.487 0.004 0.000 1.098 63 N HN 0.501 nan 8.380 nan 0.000 0.444 64 S N 0.539 116.245 115.700 0.010 0.000 2.617 64 S HA 0.270 4.737 4.470 -0.005 0.000 0.269 64 S C 0.412 175.023 174.600 0.019 0.000 1.292 64 S CA -0.763 57.439 58.200 0.004 0.000 1.010 64 S CB 0.753 63.920 63.200 -0.054 0.000 0.944 64 S HN 0.498 nan 8.310 nan 0.000 0.536 65 c N 1.668 120.281 118.600 0.021 0.000 2.657 65 c HA 0.220 4.787 4.570 -0.005 0.000 0.404 65 c C 1.220 175.312 174.090 0.004 0.000 1.291 65 c CA -1.043 55.299 56.329 0.021 0.000 2.218 65 c CB -0.816 41.711 42.510 0.029 0.000 2.687 65 c HN 0.830 nan 8.230 nan 0.000 0.634 66 C N 3.211 122.513 119.300 0.003 0.000 2.634 66 C HA 0.415 4.872 4.460 -0.005 0.000 0.417 66 C C 0.267 175.265 174.990 0.013 0.000 1.334 66 C CA 0.186 59.205 59.018 0.001 0.000 1.829 66 C CB -1.509 26.226 27.740 -0.009 0.000 2.665 66 C HN 0.972 nan 8.230 nan 0.000 0.614 67 Q N 1.949 121.757 119.800 0.013 0.000 2.617 67 Q HA 0.291 4.628 4.340 -0.005 0.000 0.270 67 Q C -1.589 174.425 176.000 0.022 0.000 0.967 67 Q CA -0.784 55.035 55.803 0.025 0.000 0.887 67 Q CB 0.593 29.343 28.738 0.020 0.000 1.516 67 Q HN 0.663 nan 8.270 nan 0.000 0.395 68 N N 0.869 119.587 118.700 0.029 0.000 2.415 68 N HA 0.353 5.090 4.740 -0.005 0.000 0.248 68 N C -0.778 174.747 175.510 0.026 0.000 1.271 68 N CA 0.268 53.333 53.050 0.025 0.000 0.913 68 N CB 0.536 39.034 38.487 0.019 0.000 1.129 68 N HN 0.450 nan 8.380 nan 0.000 0.444 69 I N 0.238 120.826 120.570 0.030 0.000 2.693 69 I HA 0.059 4.226 4.170 -0.005 0.000 0.303 69 I C 0.013 176.167 176.117 0.061 0.000 1.025 69 I CA -0.693 60.632 61.300 0.042 0.000 1.086 69 I CB 1.575 39.597 38.000 0.036 0.000 1.268 69 I HN 0.341 nan 8.210 nan 0.000 0.440 70 D N 4.206 124.662 120.400 0.094 0.000 2.352 70 D HA 0.134 4.771 4.640 -0.005 0.000 0.245 70 D C -0.096 176.285 176.300 0.135 0.000 1.224 70 D CA 0.221 54.307 54.000 0.143 0.000 0.879 70 D CB 0.683 41.619 40.800 0.227 0.000 1.057 70 D HN 0.439 nan 8.370 nan 0.000 0.491 71 Q N 1.776 121.626 119.800 0.082 0.000 2.188 71 Q HA 0.149 4.486 4.340 -0.005 0.000 0.212 71 Q C 1.407 177.388 176.000 -0.032 0.000 0.846 71 Q CA -0.252 55.577 55.803 0.042 0.000 0.989 71 Q CB 0.642 29.395 28.738 0.026 0.000 1.114 71 Q HN 0.317 nan 8.270 nan 0.000 0.488 72 S N 0.429 116.068 115.700 -0.101 0.000 2.368 72 S HA -0.044 4.423 4.470 -0.005 0.000 0.225 72 S C 0.248 174.438 174.600 -0.683 0.000 1.030 72 S CA 1.026 58.925 58.200 -0.502 0.000 0.999 72 S CB 0.071 62.765 63.200 -0.843 0.000 0.844 72 S HN 0.340 nan 8.310 nan 0.000 0.459 73 F N 1.500 121.525 119.950 0.126 0.000 2.471 73 F HA 0.422 4.946 4.527 -0.005 0.000 0.318 73 F C -2.893 172.982 175.800 0.125 0.000 1.308 73 F CA -3.095 54.967 58.000 0.104 0.000 1.162 73 F CB 0.028 39.122 39.000 0.158 0.000 1.383 73 F HN -0.131 nan 8.300 nan 0.000 0.552 74 P HA 0.176 nan 4.420 nan 0.000 0.262 74 P C 1.037 178.424 177.300 0.145 0.000 1.182 74 P CA 1.200 64.377 63.100 0.128 0.000 0.761 74 P CB 0.802 32.544 31.700 0.071 0.000 0.795 75 G N 2.097 110.973 108.800 0.126 0.000 2.213 75 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.236 75 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.236 75 G C -0.163 174.829 174.900 0.154 0.000 0.991 75 G CA -0.456 44.708 45.100 0.106 0.000 0.629 75 G HN 0.528 nan 8.290 nan 0.000 0.517 76 F N 2.144 122.099 119.950 0.008 0.000 2.411 76 F HA 0.721 5.245 4.527 -0.005 0.000 0.355 76 F C 1.260 177.013 175.800 -0.079 0.000 1.117 76 F CA -1.085 56.871 58.000 -0.073 0.000 1.139 76 F CB 1.150 40.075 39.000 -0.126 0.000 1.120 76 F HN 0.139 nan 8.300 nan 0.000 0.493 77 H N 4.222 122.885 119.070 -0.678 0.000 2.387 77 H HA -0.009 4.544 4.556 -0.005 0.000 0.299 77 H C 2.136 176.943 175.328 -0.869 0.000 1.090 77 H CA 1.988 57.650 56.048 -0.642 0.000 1.332 77 H CB -0.336 29.141 29.762 -0.474 0.000 1.386 77 H HN 0.794 nan 8.280 nan 0.000 0.516 78 G N -0.883 106.783 108.800 -1.890 0.000 2.469 78 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.219 78 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.219 78 G C 1.907 176.646 174.900 -0.268 0.000 1.150 78 G CA 1.656 45.857 45.100 -1.497 0.000 0.763 78 G HN 0.607 nan 8.290 nan 0.000 0.561 79 S N -0.122 115.462 115.700 -0.194 0.000 2.460 79 S HA 0.111 4.578 4.470 -0.005 0.000 0.226 79 S C 1.899 176.655 174.600 0.260 0.000 1.057 79 S CA 0.883 59.380 58.200 0.495 0.000 0.948 79 S CB -0.170 63.489 63.200 0.766 0.000 0.822 79 S HN 0.479 nan 8.310 nan 0.000 0.512 80 E N 2.180 122.395 120.200 0.024 0.000 2.204 80 E HA -0.102 4.245 4.350 -0.005 0.000 0.194 80 E C 2.130 178.648 176.600 -0.137 0.000 0.989 80 E CA 1.286 57.686 56.400 -0.000 0.000 0.824 80 E CB -0.509 29.191 29.700 0.001 0.000 0.756 80 E HN 0.819 nan 8.360 nan 0.000 0.477 81 M N -1.229 118.135 119.600 -0.394 0.000 2.337 81 M HA -0.147 4.330 4.480 -0.005 0.000 0.261 81 M C 1.193 177.090 176.300 -0.671 0.000 1.067 81 M CA 1.606 56.529 55.300 -0.629 0.000 1.074 81 M CB -0.588 31.351 32.600 -1.103 0.000 1.395 81 M HN 0.065 nan 8.290 nan 0.000 0.431 82 W N 1.241 122.457 121.300 -0.140 0.000 3.003 82 W HA 0.216 4.873 4.660 -0.005 0.000 0.257 82 W C 0.496 176.947 176.519 -0.113 0.000 1.308 82 W CA -0.872 56.393 57.345 -0.133 0.000 1.529 82 W CB -0.220 29.205 29.460 -0.059 0.000 1.115 82 W HN 0.141 nan 8.180 nan 0.000 0.659 83 N N 1.519 120.260 118.700 0.069 0.000 2.482 83 N HA 0.119 4.856 4.740 -0.005 0.000 0.260 83 N C -2.348 173.135 175.510 -0.045 0.000 1.236 83 N CA -1.326 51.741 53.050 0.029 0.000 0.938 83 N CB -0.132 38.375 38.487 0.033 0.000 1.128 83 N HN -0.303 nan 8.380 nan 0.000 0.448 84 P HA 0.056 nan 4.420 nan 0.000 0.267 84 P C 0.193 177.440 177.300 -0.089 0.000 1.200 84 P CA 0.031 63.077 63.100 -0.090 0.000 0.772 84 P CB 0.371 32.029 31.700 -0.070 0.000 0.855 85 N N -0.532 118.098 118.700 -0.117 0.000 2.238 85 N HA 0.061 4.798 4.740 -0.005 0.000 0.235 85 N C -0.575 174.889 175.510 -0.077 0.000 1.209 85 N CA -0.256 52.734 53.050 -0.099 0.000 0.879 85 N CB -0.147 38.266 38.487 -0.125 0.000 1.136 85 N HN 0.387 nan 8.380 nan 0.000 0.517 86 T N -3.327 111.186 114.554 -0.070 0.000 2.901 86 T HA 0.450 4.797 4.350 -0.005 0.000 0.293 86 T C -0.729 173.950 174.700 -0.035 0.000 1.084 86 T CA -0.710 61.367 62.100 -0.039 0.000 1.008 86 T CB 1.403 70.257 68.868 -0.024 0.000 1.170 86 T HN -0.115 nan 8.240 nan 0.000 0.509 87 D N 0.839 121.222 120.400 -0.028 0.000 2.478 87 D HA 0.240 4.877 4.640 -0.005 0.000 0.234 87 D C 0.018 176.307 176.300 -0.019 0.000 1.154 87 D CA 0.382 54.368 54.000 -0.023 0.000 0.874 87 D CB 0.278 41.064 40.800 -0.023 0.000 1.198 87 D HN 0.403 nan 8.370 nan 0.000 0.455 88 L N 1.578 122.793 121.223 -0.014 0.000 2.371 88 L HA 0.475 4.812 4.340 -0.005 0.000 0.272 88 L C 0.376 177.245 176.870 -0.002 0.000 1.124 88 L CA -0.191 54.644 54.840 -0.008 0.000 0.816 88 L CB 1.050 43.104 42.059 -0.008 0.000 1.129 88 L HN 0.337 nan 8.230 nan 0.000 0.448 89 S N 0.655 116.359 115.700 0.006 0.000 2.558 89 S HA 0.147 4.614 4.470 -0.005 0.000 0.277 89 S C 0.226 174.833 174.600 0.011 0.000 1.143 89 S CA -0.685 57.520 58.200 0.009 0.000 0.865 89 S CB 1.440 64.652 63.200 0.020 0.000 1.102 89 S HN 0.760 nan 8.310 nan 0.000 0.454 90 E N 1.127 121.321 120.200 -0.010 0.000 2.333 90 E HA -0.119 4.228 4.350 -0.005 0.000 0.198 90 E C -0.175 176.421 176.600 -0.007 0.000 1.007 90 E CA 0.787 57.170 56.400 -0.029 0.000 0.845 90 E CB 0.016 29.677 29.700 -0.064 0.000 0.766 90 E HN 0.546 nan 8.360 nan 0.000 0.507 91 D N 0.362 120.784 120.400 0.036 0.000 2.522 91 D HA 0.010 4.647 4.640 -0.005 0.000 0.218 91 D C 0.096 176.533 176.300 0.228 0.000 1.149 91 D CA -0.383 53.673 54.000 0.094 0.000 0.981 91 D CB -0.053 40.815 40.800 0.114 0.000 1.041 91 D HN 0.140 nan 8.370 nan 0.000 0.518 92 c N 2.096 120.797 118.600 0.168 0.000 3.911 92 c HA 0.375 4.942 4.570 -0.005 0.000 0.318 92 c C 0.818 175.033 174.090 0.208 0.000 1.643 92 c CA -0.645 55.842 56.329 0.264 0.000 1.845 92 c CB -1.276 41.311 42.510 0.128 0.000 2.981 92 c HN 0.432 nan 8.230 nan 0.000 0.656 93 L N 2.513 123.611 121.223 -0.207 0.000 2.376 93 L HA 0.345 4.682 4.340 -0.005 0.000 0.250 93 L C -0.810 175.497 176.870 -0.938 0.000 1.335 93 L CA 0.586 55.067 54.840 -0.598 0.000 1.214 93 L CB -0.903 40.658 42.059 -0.829 0.000 1.395 93 L HN 0.392 nan 8.230 nan 0.000 0.424 94 Y N 1.424 121.723 120.300 -0.002 0.000 2.602 94 Y HA 0.707 5.253 4.550 -0.005 0.000 0.342 94 Y C -0.027 176.011 175.900 0.231 0.000 1.029 94 Y CA -1.312 56.837 58.100 0.082 0.000 1.080 94 Y CB 1.821 40.293 38.460 0.020 0.000 1.284 94 Y HN 0.140 nan 8.280 nan 0.000 0.485 95 L N -0.481 120.844 121.223 0.170 0.000 2.341 95 L HA 0.775 5.112 4.340 -0.005 0.000 0.254 95 L C -1.405 175.409 176.870 -0.092 0.000 1.040 95 L CA -1.200 53.630 54.840 -0.015 0.000 0.837 95 L CB 1.790 43.669 42.059 -0.300 0.000 1.425 95 L HN 0.477 nan 8.230 nan 0.000 0.414 96 N N -0.089 118.551 118.700 -0.101 0.000 2.238 96 N HA 0.747 5.484 4.740 -0.005 0.000 0.302 96 N C -1.527 173.829 175.510 -0.257 0.000 1.072 96 N CA -0.405 52.494 53.050 -0.251 0.000 0.792 96 N CB 2.905 41.179 38.487 -0.356 0.000 1.425 96 N HN 0.511 nan 8.380 nan 0.000 0.478 97 V N 1.433 121.158 119.914 -0.315 0.000 2.588 97 V HA 0.494 4.611 4.120 -0.005 0.000 0.304 97 V C -0.889 175.184 176.094 -0.035 0.000 1.042 97 V CA -0.749 61.484 62.300 -0.112 0.000 0.877 97 V CB 2.332 34.005 31.823 -0.249 0.000 0.996 97 V HN 0.551 nan 8.190 nan 0.000 0.425 98 W N 5.803 127.207 121.300 0.172 0.000 2.656 98 W HA 0.742 5.399 4.660 -0.005 0.000 0.327 98 W C -0.480 176.145 176.519 0.176 0.000 1.041 98 W CA -0.570 56.879 57.345 0.173 0.000 1.229 98 W CB 2.172 31.697 29.460 0.108 0.000 1.397 98 W HN 0.602 nan 8.180 nan 0.000 0.479 99 I N 1.564 122.381 120.570 0.412 0.000 2.689 99 I HA 0.618 4.785 4.170 -0.005 0.000 0.299 99 I C -2.649 173.613 176.117 0.241 0.000 1.059 99 I CA -3.093 58.397 61.300 0.316 0.000 1.055 99 I CB 2.350 40.561 38.000 0.352 0.000 1.243 99 I HN -0.047 nan 8.210 nan 0.000 0.425 100 P HA 0.254 nan 4.420 nan 0.000 0.270 100 P C -1.054 176.324 177.300 0.130 0.000 1.223 100 P CA -0.214 62.966 63.100 0.133 0.000 0.785 100 P CB 0.711 32.477 31.700 0.110 0.000 0.923 101 A N 2.125 125.004 122.820 0.100 0.000 2.356 101 A HA 0.677 4.994 4.320 -0.005 0.000 0.310 101 A C -2.437 175.190 177.584 0.071 0.000 1.075 101 A CA -1.526 50.563 52.037 0.087 0.000 0.746 101 A CB 0.251 19.295 19.000 0.073 0.000 1.221 101 A HN 0.401 nan 8.150 nan 0.000 0.443 102 P HA 0.109 nan 4.420 nan 0.000 0.269 102 P C -0.334 177.016 177.300 0.083 0.000 1.215 102 P CA -0.368 62.773 63.100 0.069 0.000 0.780 102 P CB 0.504 32.237 31.700 0.056 0.000 0.898 103 K N 2.723 123.178 120.400 0.092 0.000 2.530 103 K HA 0.002 4.319 4.320 -0.005 0.000 0.280 103 K C -1.729 174.925 176.600 0.090 0.000 1.004 103 K CA -0.761 55.590 56.287 0.107 0.000 1.071 103 K CB -0.238 32.319 32.500 0.095 0.000 0.876 103 K HN 0.370 nan 8.250 nan 0.000 0.487 104 P HA 0.078 nan 4.420 nan 0.000 0.276 104 P C -0.256 177.086 177.300 0.069 0.000 1.261 104 P CA -0.354 62.795 63.100 0.082 0.000 0.800 104 P CB 0.859 32.613 31.700 0.089 0.000 1.066 105 K N 0.205 120.639 120.400 0.057 0.000 2.128 105 K HA 0.017 4.334 4.320 -0.005 0.000 0.202 105 K C 0.483 177.110 176.600 0.044 0.000 1.050 105 K CA 1.092 57.407 56.287 0.046 0.000 0.966 105 K CB -0.065 32.459 32.500 0.039 0.000 0.759 105 K HN 0.406 nan 8.250 nan 0.000 0.454 106 N N -0.201 118.527 118.700 0.046 0.000 2.725 106 N HA 0.132 4.869 4.740 -0.005 0.000 0.225 106 N C -1.686 173.847 175.510 0.038 0.000 1.465 106 N CA -0.019 53.055 53.050 0.040 0.000 0.830 106 N CB 0.656 39.162 38.487 0.032 0.000 1.460 106 N HN 0.059 nan 8.380 nan 0.000 0.538 107 A N 0.238 123.087 122.820 0.048 0.000 2.371 107 A HA 0.494 4.811 4.320 -0.005 0.000 0.257 107 A C 0.558 178.154 177.584 0.021 0.000 1.089 107 A CA 0.121 52.182 52.037 0.040 0.000 0.794 107 A CB 0.174 19.212 19.000 0.063 0.000 1.029 107 A HN 0.333 nan 8.150 nan 0.000 0.488 108 T N 1.470 116.016 114.554 -0.012 0.000 2.916 108 T HA 0.359 4.706 4.350 -0.005 0.000 0.303 108 T C 0.106 174.803 174.700 -0.005 0.000 1.025 108 T CA 0.191 62.269 62.100 -0.037 0.000 1.142 108 T CB 0.173 68.975 68.868 -0.111 0.000 0.947 108 T HN 0.421 nan 8.240 nan 0.000 0.544 109 V N 5.576 125.497 119.914 0.011 0.000 2.394 109 V HA 0.402 4.519 4.120 -0.005 0.000 0.282 109 V C 0.085 176.205 176.094 0.043 0.000 1.031 109 V CA -0.747 61.583 62.300 0.049 0.000 0.881 109 V CB 1.347 33.213 31.823 0.073 0.000 0.982 109 V HN 0.684 nan 8.190 nan 0.000 0.451 110 L N 6.085 127.347 121.223 0.064 0.000 2.280 110 L HA 0.564 4.901 4.340 -0.005 0.000 0.287 110 L C -0.570 176.502 176.870 0.337 0.000 1.023 110 L CA -0.230 54.651 54.840 0.068 0.000 0.819 110 L CB 1.305 43.252 42.059 -0.187 0.000 1.212 110 L HN 0.517 nan 8.230 nan 0.000 0.420 111 I N 3.326 124.127 120.570 0.386 0.000 2.330 111 I HA 0.190 4.357 4.170 -0.005 0.000 0.289 111 I C -0.440 175.953 176.117 0.460 0.000 1.001 111 I CA -0.427 61.097 61.300 0.373 0.000 1.193 111 I CB 1.290 39.376 38.000 0.143 0.000 1.345 111 I HN 0.645 nan 8.210 nan 0.000 0.461 112 W N 8.640 130.049 121.300 0.181 0.000 2.316 112 W HA 0.531 5.188 4.660 -0.005 0.000 0.311 112 W C -1.452 174.957 176.519 -0.182 0.000 1.217 112 W CA -0.575 56.627 57.345 -0.239 0.000 1.199 112 W CB 1.104 30.431 29.460 -0.222 0.000 1.202 112 W HN 0.362 nan 8.180 nan 0.000 0.528 113 I N 9.032 129.003 120.570 -0.999 0.000 2.382 113 I HA 0.088 4.255 4.170 -0.005 0.000 0.285 113 I C -0.286 175.082 176.117 -1.248 0.000 1.007 113 I CA -1.143 59.629 61.300 -0.880 0.000 1.142 113 I CB 0.750 38.394 38.000 -0.593 0.000 1.289 113 I HN 0.289 nan 8.210 nan 0.000 0.453 114 Y N 4.463 124.353 120.300 -0.684 0.000 2.379 114 Y HA 0.686 5.233 4.550 -0.005 0.000 0.337 114 Y C 0.793 176.530 175.900 -0.273 0.000 1.238 114 Y CA -0.939 56.835 58.100 -0.545 0.000 1.405 114 Y CB -0.078 38.318 38.460 -0.107 0.000 1.310 114 Y HN 0.546 nan 8.280 nan 0.000 0.569 115 G N -0.544 108.258 108.800 0.002 0.000 2.525 115 G HA2 0.471 4.428 3.960 -0.005 0.000 0.287 115 G HA3 0.471 4.428 3.960 -0.005 0.000 0.287 115 G C 0.358 175.326 174.900 0.114 0.000 1.350 115 G CA -0.829 44.258 45.100 -0.022 0.000 1.039 115 G HN 1.731 nan 8.290 nan 0.000 0.513 116 G N -3.036 105.732 108.800 -0.054 0.000 2.207 116 G HA2 0.416 4.373 3.960 -0.005 0.000 0.193 116 G HA3 0.416 4.373 3.960 -0.005 0.000 0.193 116 G C 1.005 175.846 174.900 -0.097 0.000 1.050 116 G CA 0.742 45.813 45.100 -0.048 0.000 0.780 116 G HN 2.347 nan 8.290 nan 0.000 0.504 117 G N -0.513 108.143 108.800 -0.241 0.000 2.155 117 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.257 117 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.257 117 G C 0.890 175.801 174.900 0.018 0.000 0.983 117 G CA 0.693 45.665 45.100 -0.213 0.000 0.676 117 G HN 1.733 nan 8.290 nan 0.000 0.528 118 F N -2.305 117.667 119.950 0.037 0.000 2.973 118 F HA -0.259 4.265 4.527 -0.005 0.000 0.299 118 F C 1.715 177.602 175.800 0.146 0.000 0.737 118 F CA 1.957 59.992 58.000 0.059 0.000 1.151 118 F CB -1.513 37.293 39.000 -0.324 0.000 1.440 118 F HN 0.423 nan 8.300 nan 0.000 0.367 119 Q N -0.849 119.086 119.800 0.225 0.000 2.322 119 Q HA 0.290 4.627 4.340 -0.005 0.000 0.250 119 Q C 1.132 177.212 176.000 0.133 0.000 0.853 119 Q CA 1.375 57.293 55.803 0.192 0.000 0.951 119 Q CB 0.958 29.770 28.738 0.123 0.000 1.114 119 Q HN 0.562 nan 8.270 nan 0.000 0.523 120 T N -3.017 111.596 114.554 0.098 0.000 2.841 120 T HA 0.812 5.159 4.350 -0.005 0.000 0.296 120 T C 0.008 174.715 174.700 0.013 0.000 1.166 120 T CA -0.375 61.750 62.100 0.041 0.000 1.007 120 T CB 2.483 71.361 68.868 0.015 0.000 1.253 120 T HN 0.290 nan 8.240 nan 0.000 0.511 121 G N -0.615 108.097 108.800 -0.147 0.000 2.340 121 G HA2 0.442 4.399 3.960 -0.005 0.000 0.527 121 G HA3 0.442 4.399 3.960 -0.005 0.000 0.527 121 G C -0.766 173.550 174.900 -0.973 0.000 1.381 121 G CA -0.049 44.792 45.100 -0.432 0.000 1.001 121 G HN 1.512 nan 8.290 nan 0.000 0.626 122 T N -1.799 112.085 114.554 -1.117 0.000 2.885 122 T HA 0.625 4.972 4.350 -0.005 0.000 0.322 122 T C 1.419 175.923 174.700 -0.327 0.000 1.387 122 T CA 1.001 62.609 62.100 -0.820 0.000 1.041 122 T CB 1.204 69.882 68.868 -0.315 0.000 1.287 122 T HN 2.047 nan 8.240 nan 0.000 0.491 123 S N 1.246 117.029 115.700 0.138 0.000 2.555 123 S HA -0.007 4.460 4.470 -0.005 0.000 0.230 123 S C 1.671 176.383 174.600 0.187 0.000 0.978 123 S CA 1.043 59.505 58.200 0.436 0.000 0.934 123 S CB -0.390 63.121 63.200 0.518 0.000 0.766 123 S HN 0.790 nan 8.310 nan 0.000 0.533 124 S N 1.195 116.781 115.700 -0.189 0.000 2.593 124 S HA 0.344 4.811 4.470 -0.005 0.000 0.217 124 S C 0.645 174.887 174.600 -0.597 0.000 0.966 124 S CA -0.580 57.111 58.200 -0.849 0.000 0.914 124 S CB -0.635 61.887 63.200 -1.130 0.000 0.776 124 S HN 0.473 nan 8.310 nan 0.000 0.523 125 L N 1.800 122.798 121.223 -0.375 0.000 2.499 125 L HA 0.072 4.409 4.340 -0.005 0.000 0.281 125 L C 2.069 178.691 176.870 -0.412 0.000 1.234 125 L CA 0.080 54.633 54.840 -0.478 0.000 0.839 125 L CB 0.072 41.630 42.059 -0.834 0.000 1.104 125 L HN 0.307 nan 8.230 nan 0.000 0.500 126 H N 1.879 120.699 119.070 -0.417 0.000 2.423 126 H HA -0.101 4.452 4.556 -0.005 0.000 0.297 126 H C 1.546 176.666 175.328 -0.346 0.000 1.075 126 H CA 1.808 57.693 56.048 -0.272 0.000 1.342 126 H CB 0.123 29.763 29.762 -0.203 0.000 1.395 126 H HN 0.436 nan 8.280 nan 0.000 0.530 127 V N -1.466 118.033 119.914 -0.693 0.000 3.217 127 V HA -0.070 4.047 4.120 -0.005 0.000 0.264 127 V C 0.859 176.410 176.094 -0.904 0.000 1.135 127 V CA 0.913 62.778 62.300 -0.726 0.000 1.142 127 V CB -1.078 30.377 31.823 -0.614 0.000 0.754 127 V HN 0.281 nan 8.190 nan 0.000 0.484 128 Y N 0.110 119.817 120.300 -0.989 0.000 2.524 128 Y HA 0.448 4.995 4.550 -0.005 0.000 0.266 128 Y C 0.848 176.104 175.900 -1.074 0.000 1.180 128 Y CA -1.877 55.251 58.100 -1.620 0.000 1.244 128 Y CB -0.763 37.168 38.460 -0.882 0.000 1.125 128 Y HN 0.241 nan 8.280 nan 0.000 0.524 129 D N 0.909 120.973 120.400 -0.559 0.000 2.346 129 D HA 0.099 4.736 4.640 -0.005 0.000 0.260 129 D C 1.232 177.150 176.300 -0.637 0.000 1.252 129 D CA 0.318 54.075 54.000 -0.404 0.000 0.895 129 D CB 1.253 41.938 40.800 -0.191 0.000 1.097 129 D HN 0.438 nan 8.370 nan 0.000 0.489 130 G N 3.575 111.470 108.800 -1.509 0.000 3.314 130 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.238 130 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.238 130 G C 1.320 175.607 174.900 -1.020 0.000 1.184 130 G CA -0.021 44.490 45.100 -0.983 0.000 0.806 130 G HN 0.572 nan 8.290 nan 0.000 0.536 131 K N -0.403 119.263 120.400 -1.224 0.000 2.155 131 K HA 0.019 4.336 4.320 -0.005 0.000 0.203 131 K C 1.585 177.849 176.600 -0.560 0.000 1.052 131 K CA 0.696 56.534 56.287 -0.748 0.000 0.948 131 K CB -0.397 31.712 32.500 -0.652 0.000 0.728 131 K HN 0.207 nan 8.250 nan 0.000 0.448 132 F N 2.055 121.842 119.950 -0.272 0.000 2.134 132 F HA -0.047 4.477 4.527 -0.005 0.000 0.299 132 F C 2.210 177.968 175.800 -0.071 0.000 1.097 132 F CA 0.871 58.770 58.000 -0.169 0.000 1.264 132 F CB -0.676 38.271 39.000 -0.088 0.000 1.001 132 F HN -0.131 nan 8.300 nan 0.000 0.479 133 L N -0.264 120.997 121.223 0.064 0.000 2.046 133 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 133 L C 2.726 179.609 176.870 0.021 0.000 1.077 133 L CA 1.223 56.070 54.840 0.011 0.000 0.747 133 L CB -0.918 41.100 42.059 -0.068 0.000 0.896 133 L HN 0.185 nan 8.230 nan 0.000 0.432 134 A N -0.044 122.778 122.820 0.004 0.000 1.898 134 A HA -0.239 4.078 4.320 -0.005 0.000 0.216 134 A C 2.310 179.930 177.584 0.061 0.000 1.181 134 A CA 1.765 53.837 52.037 0.058 0.000 0.620 134 A CB -0.450 18.619 19.000 0.115 0.000 0.819 134 A HN 0.299 nan 8.150 nan 0.000 0.442 135 R N -0.143 120.378 120.500 0.034 0.000 2.070 135 R HA -0.071 4.266 4.340 -0.005 0.000 0.233 135 R C 1.791 178.165 176.300 0.125 0.000 1.137 135 R CA 2.356 58.496 56.100 0.066 0.000 0.945 135 R CB -1.049 29.259 30.300 0.012 0.000 0.845 135 R HN 0.232 nan 8.270 nan 0.000 0.430 136 V N 0.616 120.625 119.914 0.159 0.000 2.488 136 V HA -0.040 4.077 4.120 -0.005 0.000 0.246 136 V C 1.517 177.668 176.094 0.095 0.000 1.046 136 V CA 1.792 64.189 62.300 0.161 0.000 1.053 136 V CB -0.285 31.653 31.823 0.191 0.000 0.679 136 V HN 0.327 nan 8.190 nan 0.000 0.458 137 E N -0.744 119.497 120.200 0.070 0.000 2.511 137 E HA 0.176 4.523 4.350 -0.005 0.000 0.209 137 E C 0.305 176.931 176.600 0.043 0.000 0.986 137 E CA -0.184 56.243 56.400 0.046 0.000 0.974 137 E CB 0.463 30.175 29.700 0.019 0.000 1.030 137 E HN 0.362 nan 8.360 nan 0.000 0.490 138 R N -0.070 120.464 120.500 0.057 0.000 3.651 138 R HA -0.129 4.208 4.340 -0.005 0.000 0.292 138 R C 0.457 176.788 176.300 0.052 0.000 1.161 138 R CA 0.799 56.936 56.100 0.063 0.000 0.787 138 R CB -3.107 27.230 30.300 0.062 0.000 1.249 138 R HN 0.151 nan 8.270 nan 0.000 0.476 139 V N -2.103 117.835 119.914 0.040 0.000 2.973 139 V HA 0.618 4.735 4.120 -0.005 0.000 0.314 139 V C 1.282 177.427 176.094 0.084 0.000 1.066 139 V CA -1.062 61.258 62.300 0.033 0.000 1.021 139 V CB 2.143 33.959 31.823 -0.012 0.000 1.076 139 V HN 0.129 nan 8.190 nan 0.000 0.462 140 I N 2.041 122.673 120.570 0.103 0.000 2.395 140 I HA 0.377 4.544 4.170 -0.005 0.000 0.289 140 I C -0.437 175.792 176.117 0.186 0.000 1.023 140 I CA -0.425 60.973 61.300 0.163 0.000 1.350 140 I CB 1.655 39.743 38.000 0.148 0.000 1.409 140 I HN 0.434 nan 8.210 nan 0.000 0.507 141 V N 7.411 127.501 119.914 0.292 0.000 2.398 141 V HA 0.428 4.545 4.120 -0.005 0.000 0.286 141 V C 0.009 176.402 176.094 0.500 0.000 1.026 141 V CA -0.601 61.931 62.300 0.387 0.000 0.868 141 V CB 1.813 33.858 31.823 0.369 0.000 0.982 141 V HN 0.394 nan 8.190 nan 0.000 0.443 142 V N 3.825 123.989 119.914 0.416 0.000 2.769 142 V HA 0.855 4.972 4.120 -0.005 0.000 0.312 142 V C -0.109 176.225 176.094 0.400 0.000 1.061 142 V CA -0.343 62.149 62.300 0.320 0.000 0.931 142 V CB 2.321 34.242 31.823 0.163 0.000 1.010 142 V HN 1.045 nan 8.190 nan 0.000 0.433 143 S N 4.446 120.353 115.700 0.344 0.000 2.541 143 S HA 0.864 5.331 4.470 -0.005 0.000 0.271 143 S C -1.016 173.711 174.600 0.210 0.000 1.133 143 S CA -0.824 57.592 58.200 0.360 0.000 0.876 143 S CB 2.285 65.842 63.200 0.595 0.000 1.105 143 S HN 0.959 nan 8.310 nan 0.000 0.470 144 M N 1.410 121.110 119.600 0.167 0.000 2.518 144 M HA 0.631 5.108 4.480 -0.005 0.000 0.300 144 M C -1.963 174.530 176.300 0.320 0.000 1.175 144 M CA -0.539 54.840 55.300 0.132 0.000 0.890 144 M CB 1.468 33.975 32.600 -0.154 0.000 1.710 144 M HN 0.583 nan 8.290 nan 0.000 0.453 145 N N 3.399 122.345 118.700 0.409 0.000 2.514 145 N HA 0.514 5.251 4.740 -0.005 0.000 0.277 145 N C -1.289 174.463 175.510 0.404 0.000 1.126 145 N CA 0.090 53.396 53.050 0.426 0.000 0.978 145 N CB 0.459 39.142 38.487 0.327 0.000 1.106 145 N HN 0.735 nan 8.380 nan 0.000 0.461 146 Y N -1.493 118.968 120.300 0.268 0.000 2.536 146 Y HA 0.593 5.140 4.550 -0.005 0.000 0.347 146 Y C 0.087 176.105 175.900 0.197 0.000 1.000 146 Y CA -1.387 56.821 58.100 0.180 0.000 1.051 146 Y CB 1.001 39.498 38.460 0.062 0.000 1.259 146 Y HN 0.193 nan 8.280 nan 0.000 0.468 147 R N 1.675 122.289 120.500 0.190 0.000 2.643 147 R HA 0.527 4.864 4.340 -0.005 0.000 0.270 147 R C -0.511 175.919 176.300 0.217 0.000 1.061 147 R CA -0.246 55.916 56.100 0.104 0.000 1.107 147 R CB 0.921 31.235 30.300 0.023 0.000 0.999 147 R HN 0.730 nan 8.270 nan 0.000 0.460 148 V N -1.116 118.929 119.914 0.218 0.000 3.158 148 V HA 0.880 4.997 4.120 -0.005 0.000 0.311 148 V C 0.537 176.829 176.094 0.329 0.000 1.181 148 V CA -0.266 62.279 62.300 0.408 0.000 1.054 148 V CB 1.222 33.209 31.823 0.273 0.000 1.085 148 V HN 0.992 nan 8.190 nan 0.000 0.446 149 G N 0.526 109.564 108.800 0.396 0.000 2.601 149 G HA2 0.080 4.037 3.960 -0.005 0.000 0.261 149 G HA3 0.080 4.037 3.960 -0.005 0.000 0.261 149 G C 1.000 176.014 174.900 0.190 0.000 1.289 149 G CA 0.938 46.208 45.100 0.285 0.000 0.920 149 G HN 2.290 nan 8.290 nan 0.000 0.571 150 A N -1.042 121.635 122.820 -0.239 0.000 1.940 150 A HA 0.111 4.428 4.320 -0.005 0.000 0.219 150 A C 2.687 180.270 177.584 -0.002 0.000 1.176 150 A CA 2.340 54.019 52.037 -0.598 0.000 0.631 150 A CB -0.378 18.084 19.000 -0.896 0.000 0.814 150 A HN 1.077 nan 8.150 nan 0.000 0.446 151 L N -1.145 120.118 121.223 0.067 0.000 2.201 151 L HA -0.092 4.245 4.340 -0.005 0.000 0.212 151 L C 2.512 179.410 176.870 0.047 0.000 1.105 151 L CA 0.972 55.845 54.840 0.056 0.000 0.775 151 L CB -0.304 41.713 42.059 -0.069 0.000 0.913 151 L HN 0.508 nan 8.230 nan 0.000 0.440 152 G N -1.992 106.839 108.800 0.051 0.000 2.762 152 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.209 152 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.209 152 G C 0.893 175.497 174.900 -0.494 0.000 1.134 152 G CA 0.011 44.994 45.100 -0.194 0.000 0.781 152 G HN 0.290 nan 8.290 nan 0.000 0.528 153 F N -0.577 119.458 119.950 0.142 0.000 2.915 153 F HA 0.426 4.950 4.527 -0.005 0.000 0.347 153 F C 0.511 176.411 175.800 0.167 0.000 1.104 153 F CA -0.965 57.114 58.000 0.131 0.000 1.126 153 F CB 0.393 39.468 39.000 0.125 0.000 1.145 153 F HN -0.089 nan 8.300 nan 0.000 0.541 154 L N 2.194 123.551 121.223 0.223 0.000 2.593 154 L HA 0.317 4.654 4.340 -0.005 0.000 0.287 154 L C 0.072 176.995 176.870 0.087 0.000 1.243 154 L CA 0.344 55.251 54.840 0.112 0.000 0.890 154 L CB 0.351 42.256 42.059 -0.257 0.000 1.134 154 L HN 0.150 nan 8.230 nan 0.000 0.502 155 A N 5.948 128.828 122.820 0.101 0.000 2.381 155 A HA 0.668 4.985 4.320 -0.005 0.000 0.299 155 A C -1.487 176.107 177.584 0.017 0.000 1.049 155 A CA -0.525 51.547 52.037 0.058 0.000 0.715 155 A CB 1.244 20.296 19.000 0.086 0.000 1.222 155 A HN 0.535 nan 8.150 nan 0.000 0.428 156 L N 4.114 125.333 121.223 -0.007 0.000 2.366 156 L HA 0.461 4.798 4.340 -0.005 0.000 0.266 156 L C -2.557 174.318 176.870 0.008 0.000 1.010 156 L CA -2.150 52.684 54.840 -0.010 0.000 0.879 156 L CB 1.173 43.210 42.059 -0.038 0.000 1.228 156 L HN 0.349 nan 8.230 nan 0.000 0.439 157 P HA 0.220 nan 4.420 nan 0.000 0.261 157 P C 0.862 178.177 177.300 0.025 0.000 1.183 157 P CA 0.990 64.107 63.100 0.029 0.000 0.761 157 P CB 0.670 32.389 31.700 0.031 0.000 0.785 158 G N 2.358 111.176 108.800 0.030 0.000 2.234 158 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.260 158 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.260 158 G C 0.438 175.348 174.900 0.017 0.000 0.987 158 G CA -0.140 44.974 45.100 0.024 0.000 0.625 158 G HN 0.662 nan 8.290 nan 0.000 0.532 159 N N 1.304 120.012 118.700 0.014 0.000 2.439 159 N HA 0.437 5.173 4.740 -0.005 0.000 0.249 159 N C -1.111 174.404 175.510 0.007 0.000 1.003 159 N CA -2.079 50.975 53.050 0.007 0.000 0.942 159 N CB 1.789 40.277 38.487 0.001 0.000 1.115 159 N HN 0.091 nan 8.380 nan 0.000 0.505 160 P HA -0.009 nan 4.420 nan 0.000 0.239 160 P C 0.345 177.650 177.300 0.008 0.000 1.184 160 P CA 0.657 63.756 63.100 -0.002 0.000 0.760 160 P CB 0.613 32.306 31.700 -0.012 0.000 0.884 161 E N 0.159 120.369 120.200 0.016 0.000 2.230 161 E HA 0.105 4.452 4.350 -0.005 0.000 0.192 161 E C 0.970 177.605 176.600 0.059 0.000 0.987 161 E CA 0.511 56.934 56.400 0.038 0.000 0.841 161 E CB 0.098 29.817 29.700 0.032 0.000 0.783 161 E HN 0.175 nan 8.360 nan 0.000 0.481 162 A N 1.574 124.403 122.820 0.016 0.000 3.156 162 A HA 0.334 4.651 4.320 -0.005 0.000 0.311 162 A C -2.260 175.329 177.584 0.009 0.000 1.129 162 A CA -0.918 51.116 52.037 -0.006 0.000 0.809 162 A CB 0.861 19.769 19.000 -0.153 0.000 1.257 162 A HN -0.127 nan 8.150 nan 0.000 0.491 163 P HA 0.268 nan 4.420 nan 0.000 0.239 163 P C 0.826 178.173 177.300 0.078 0.000 1.188 163 P CA 1.384 64.512 63.100 0.047 0.000 0.794 163 P CB 0.569 32.293 31.700 0.040 0.000 0.937 164 G N 0.599 109.450 108.800 0.086 0.000 2.555 164 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.686 164 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.686 164 G C -0.320 174.645 174.900 0.108 0.000 1.275 164 G CA -0.320 44.846 45.100 0.110 0.000 0.871 164 G HN 0.030 nan 8.290 nan 0.000 0.603 165 N N -1.579 117.169 118.700 0.079 0.000 2.713 165 N HA -0.239 4.498 4.740 -0.005 0.000 0.251 165 N C 1.635 177.013 175.510 -0.221 0.000 1.117 165 N CA 2.098 55.097 53.050 -0.086 0.000 0.770 165 N CB -1.117 37.306 38.487 -0.107 0.000 1.137 165 N HN 0.722 nan 8.380 nan 0.000 0.566 166 M N -0.513 118.960 119.600 -0.211 0.000 2.106 166 M HA -0.034 4.443 4.480 -0.005 0.000 0.259 166 M C 2.401 178.563 176.300 -0.229 0.000 1.068 166 M CA 2.232 57.474 55.300 -0.097 0.000 1.100 166 M CB -0.602 31.943 32.600 -0.091 0.000 1.351 166 M HN 0.328 nan 8.290 nan 0.000 0.404 167 G N -0.539 107.858 108.800 -0.672 0.000 2.443 167 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.219 167 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.219 167 G C 1.589 176.344 174.900 -0.241 0.000 1.131 167 G CA 0.529 45.417 45.100 -0.354 0.000 0.775 167 G HN 0.398 nan 8.290 nan 0.000 0.547 168 L N -0.974 119.987 121.223 -0.438 0.000 2.109 168 L HA 0.135 4.472 4.340 -0.005 0.000 0.207 168 L C 2.558 179.102 176.870 -0.545 0.000 1.086 168 L CA 0.546 54.991 54.840 -0.659 0.000 0.760 168 L CB -0.290 41.006 42.059 -1.272 0.000 0.910 168 L HN 0.168 nan 8.230 nan 0.000 0.437 169 F N 0.327 120.116 119.950 -0.268 0.000 2.234 169 F HA -0.210 4.315 4.527 -0.005 0.000 0.299 169 F C 2.239 178.081 175.800 0.070 0.000 1.087 169 F CA 0.845 58.836 58.000 -0.015 0.000 1.340 169 F CB -0.216 38.788 39.000 0.008 0.000 1.031 169 F HN 0.147 nan 8.300 nan 0.000 0.500 170 D N 0.189 120.717 120.400 0.214 0.000 2.092 170 D HA -0.201 4.436 4.640 -0.005 0.000 0.193 170 D C 2.140 178.593 176.300 0.255 0.000 0.994 170 D CA 1.347 55.533 54.000 0.310 0.000 0.828 170 D CB -0.711 40.274 40.800 0.307 0.000 0.963 170 D HN 0.357 nan 8.370 nan 0.000 0.450 171 Q N 0.333 120.183 119.800 0.083 0.000 2.077 171 Q HA -0.227 4.110 4.340 -0.005 0.000 0.206 171 Q C 2.256 178.263 176.000 0.010 0.000 0.989 171 Q CA 1.404 57.185 55.803 -0.037 0.000 0.853 171 Q CB -0.205 28.480 28.738 -0.090 0.000 0.907 171 Q HN 0.386 nan 8.270 nan 0.000 0.418 172 Q N 0.234 120.149 119.800 0.191 0.000 2.124 172 Q HA -0.183 4.154 4.340 -0.005 0.000 0.202 172 Q C 2.010 178.123 176.000 0.188 0.000 0.977 172 Q CA 0.913 56.867 55.803 0.252 0.000 0.850 172 Q CB 0.021 29.009 28.738 0.418 0.000 0.901 172 Q HN 0.292 nan 8.270 nan 0.000 0.429 173 L N 0.262 121.620 121.223 0.226 0.000 2.109 173 L HA 0.001 4.338 4.340 -0.005 0.000 0.207 173 L C 2.123 179.080 176.870 0.145 0.000 1.086 173 L CA 1.890 56.878 54.840 0.246 0.000 0.760 173 L CB -0.801 41.466 42.059 0.347 0.000 0.910 173 L HN 0.215 nan 8.230 nan 0.000 0.437 174 A N -0.319 122.409 122.820 -0.154 0.000 1.908 174 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 174 A C 2.215 179.751 177.584 -0.080 0.000 1.181 174 A CA 2.046 53.817 52.037 -0.444 0.000 0.627 174 A CB -0.900 17.604 19.000 -0.828 0.000 0.818 174 A HN 0.491 nan 8.150 nan 0.000 0.445 175 L N -1.053 120.139 121.223 -0.052 0.000 2.083 175 L HA -0.222 4.115 4.340 -0.005 0.000 0.209 175 L C 2.780 179.710 176.870 0.099 0.000 1.083 175 L CA 1.693 56.539 54.840 0.010 0.000 0.752 175 L CB -0.626 41.409 42.059 -0.040 0.000 0.899 175 L HN 0.474 nan 8.230 nan 0.000 0.433 176 Q N -0.247 119.630 119.800 0.128 0.000 2.224 176 Q HA -0.234 4.103 4.340 -0.005 0.000 0.203 176 Q C 1.950 178.041 176.000 0.152 0.000 0.970 176 Q CA 1.596 57.482 55.803 0.139 0.000 0.865 176 Q CB -0.364 28.469 28.738 0.158 0.000 0.922 176 Q HN 0.546 nan 8.270 nan 0.000 0.445 177 W N -1.137 120.165 121.300 0.003 0.000 2.443 177 W HA -0.031 4.625 4.660 -0.005 0.000 0.296 177 W C 1.581 178.090 176.519 -0.018 0.000 1.202 177 W CA 1.132 58.478 57.345 0.003 0.000 1.312 177 W CB 0.082 29.539 29.460 -0.005 0.000 1.120 177 W HN -0.045 nan 8.180 nan 0.000 0.536 178 V N 1.168 121.285 119.914 0.338 0.000 2.358 178 V HA -0.322 3.795 4.120 -0.005 0.000 0.246 178 V C 2.532 178.622 176.094 -0.006 0.000 1.047 178 V CA 1.900 64.304 62.300 0.173 0.000 1.035 178 V CB -0.989 30.944 31.823 0.183 0.000 0.658 178 V HN 0.183 nan 8.190 nan 0.000 0.452 179 Q N 0.470 120.282 119.800 0.019 0.000 2.030 179 Q HA -0.225 4.112 4.340 -0.005 0.000 0.204 179 Q C 2.293 178.248 176.000 -0.075 0.000 0.986 179 Q CA 1.787 57.586 55.803 -0.007 0.000 0.843 179 Q CB -0.417 28.337 28.738 0.026 0.000 0.904 179 Q HN 0.628 nan 8.270 nan 0.000 0.420 180 K N 0.054 120.379 120.400 -0.125 0.000 2.148 180 K HA -0.036 4.281 4.320 -0.005 0.000 0.204 180 K C 1.487 177.915 176.600 -0.286 0.000 1.050 180 K CA 0.978 57.155 56.287 -0.184 0.000 0.942 180 K CB 0.128 32.517 32.500 -0.185 0.000 0.724 180 K HN 0.182 nan 8.250 nan 0.000 0.446 181 N N -0.047 118.371 118.700 -0.469 0.000 2.257 181 N HA 0.033 4.770 4.740 -0.005 0.000 0.200 181 N C 1.396 176.755 175.510 -0.252 0.000 1.163 181 N CA 0.174 52.894 53.050 -0.550 0.000 0.891 181 N CB 0.456 38.140 38.487 -1.337 0.000 1.067 181 N HN 0.007 nan 8.380 nan 0.000 0.497 182 I N 2.085 122.542 120.570 -0.190 0.000 2.676 182 I HA -0.049 4.118 4.170 -0.005 0.000 0.259 182 I C 2.134 178.317 176.117 0.110 0.000 1.194 182 I CA 0.468 61.770 61.300 0.004 0.000 1.473 182 I CB -0.040 37.963 38.000 0.005 0.000 1.096 182 I HN 0.027 nan 8.210 nan 0.000 0.443 183 A N 0.421 123.262 122.820 0.034 0.000 1.940 183 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 183 A C 2.520 180.128 177.584 0.040 0.000 1.176 183 A CA 1.685 53.742 52.037 0.033 0.000 0.631 183 A CB -1.147 17.850 19.000 -0.005 0.000 0.814 183 A HN 0.474 nan 8.150 nan 0.000 0.446 184 A N -1.099 121.731 122.820 0.017 0.000 1.986 184 A HA -0.068 4.249 4.320 -0.005 0.000 0.220 184 A C 1.685 179.164 177.584 -0.175 0.000 1.171 184 A CA 1.581 53.561 52.037 -0.095 0.000 0.640 184 A CB -0.738 18.147 19.000 -0.191 0.000 0.811 184 A HN 0.509 nan 8.150 nan 0.000 0.451 185 F N -0.923 118.979 119.950 -0.080 0.000 2.797 185 F HA 0.360 4.884 4.527 -0.005 0.000 0.302 185 F C 1.780 177.587 175.800 0.013 0.000 1.130 185 F CA 0.483 58.452 58.000 -0.052 0.000 1.387 185 F CB -0.111 38.843 39.000 -0.077 0.000 1.107 185 F HN 0.359 nan 8.300 nan 0.000 0.577 186 G N 0.102 108.995 108.800 0.154 0.000 2.131 186 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.201 186 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.201 186 G C 0.403 175.368 174.900 0.107 0.000 1.000 186 G CA -0.331 44.836 45.100 0.112 0.000 0.680 186 G HN 0.734 nan 8.290 nan 0.000 0.514 187 G N -0.622 108.245 108.800 0.112 0.000 2.417 187 G HA2 0.522 4.479 3.960 -0.005 0.000 0.334 187 G HA3 0.522 4.479 3.960 -0.005 0.000 0.334 187 G C -0.461 174.470 174.900 0.053 0.000 1.150 187 G CA -0.513 44.638 45.100 0.085 0.000 0.923 187 G HN 0.355 nan 8.290 nan 0.000 0.485 188 N N 1.636 120.359 118.700 0.039 0.000 2.500 188 N HA 0.296 5.033 4.740 -0.005 0.000 0.236 188 N C -1.246 174.276 175.510 0.021 0.000 1.022 188 N CA -2.483 50.581 53.050 0.024 0.000 0.935 188 N CB 1.976 40.472 38.487 0.015 0.000 1.147 188 N HN 0.095 nan 8.380 nan 0.000 0.512 189 P HA -0.101 nan 4.420 nan 0.000 0.225 189 P C 0.399 177.710 177.300 0.018 0.000 1.148 189 P CA 1.092 64.204 63.100 0.019 0.000 0.779 189 P CB 0.443 32.146 31.700 0.006 0.000 0.780 190 K N -0.714 119.691 120.400 0.008 0.000 2.426 190 K HA 0.106 4.423 4.320 -0.005 0.000 0.193 190 K C 0.782 177.375 176.600 -0.011 0.000 1.028 190 K CA 0.259 56.545 56.287 -0.002 0.000 1.047 190 K CB 0.149 32.647 32.500 -0.003 0.000 0.821 190 K HN -0.058 nan 8.250 nan 0.000 0.513 191 S N 1.211 116.907 115.700 -0.007 0.000 2.252 191 S HA 0.283 4.750 4.470 -0.005 0.000 0.187 191 S C -1.131 173.464 174.600 -0.008 0.000 1.587 191 S CA -0.626 57.557 58.200 -0.027 0.000 1.215 191 S CB 0.445 63.619 63.200 -0.044 0.000 1.085 191 S HN -0.135 nan 8.310 nan 0.000 0.466 192 V N 4.003 123.931 119.914 0.023 0.000 2.444 192 V HA 0.519 4.636 4.120 -0.005 0.000 0.294 192 V C 0.009 176.166 176.094 0.105 0.000 1.022 192 V CA -0.481 61.860 62.300 0.069 0.000 0.850 192 V CB 1.990 33.880 31.823 0.110 0.000 0.992 192 V HN 0.690 nan 8.190 nan 0.000 0.426 193 T N 6.611 121.212 114.554 0.078 0.000 2.779 193 T HA 0.611 4.958 4.350 -0.005 0.000 0.280 193 T C -0.231 174.558 174.700 0.149 0.000 0.987 193 T CA -0.314 61.855 62.100 0.114 0.000 0.966 193 T CB 0.871 69.758 68.868 0.030 0.000 0.933 193 T HN 0.347 nan 8.240 nan 0.000 0.442 194 L N 4.704 126.006 121.223 0.133 0.000 2.350 194 L HA 0.695 5.032 4.340 -0.005 0.000 0.275 194 L C -0.419 176.605 176.870 0.257 0.000 1.099 194 L CA -0.881 54.005 54.840 0.077 0.000 0.808 194 L CB 0.396 42.297 42.059 -0.263 0.000 1.149 194 L HN 0.603 nan 8.230 nan 0.000 0.442 195 F N 0.090 120.050 119.950 0.016 0.000 2.601 195 F HA 0.963 5.487 4.527 -0.005 0.000 0.309 195 F C -0.322 175.403 175.800 -0.126 0.000 1.089 195 F CA -1.747 56.297 58.000 0.075 0.000 0.940 195 F CB 1.543 40.712 39.000 0.281 0.000 1.273 195 F HN 0.483 nan 8.300 nan 0.000 0.450 196 G N 1.127 109.715 108.800 -0.353 0.000 2.632 196 G HA2 0.486 4.443 3.960 -0.005 0.000 0.292 196 G HA3 0.486 4.443 3.960 -0.005 0.000 0.292 196 G C -2.558 172.002 174.900 -0.568 0.000 1.465 196 G CA -0.790 43.725 45.100 -0.975 0.000 0.824 196 G HN 0.881 nan 8.290 nan 0.000 0.509 197 E N 0.601 120.432 120.200 -0.615 0.000 2.238 197 E HA 0.637 4.984 4.350 -0.005 0.000 0.267 197 E C 0.715 177.224 176.600 -0.152 0.000 0.887 197 E CA 0.231 56.529 56.400 -0.169 0.000 0.769 197 E CB 2.177 31.925 29.700 0.081 0.000 1.187 197 E HN 0.804 nan 8.360 nan 0.000 0.416 198 S N 2.714 118.405 115.700 -0.015 0.000 4.112 198 S HA -0.400 4.067 4.470 -0.005 0.000 0.602 198 S C 1.471 176.119 174.600 0.080 0.000 1.939 198 S CA 2.202 60.478 58.200 0.127 0.000 4.230 198 S CB -1.549 61.680 63.200 0.048 0.000 0.245 198 S HN 0.954 nan 8.310 nan 0.000 0.530 199 A N 0.943 123.656 122.820 -0.179 0.000 2.024 199 A HA 0.141 4.458 4.320 -0.005 0.000 0.220 199 A C 2.429 179.734 177.584 -0.465 0.000 1.164 199 A CA 2.374 54.135 52.037 -0.460 0.000 0.643 199 A CB -1.503 16.867 19.000 -1.050 0.000 0.806 199 A HN 1.530 nan 8.150 nan 0.000 0.451 200 G N -0.733 107.853 108.800 -0.356 0.000 2.422 200 G HA2 0.065 4.022 3.960 -0.005 0.000 0.218 200 G HA3 0.065 4.022 3.960 -0.005 0.000 0.218 200 G C 1.652 176.350 174.900 -0.337 0.000 1.140 200 G CA 1.220 46.061 45.100 -0.432 0.000 0.775 200 G HN 0.736 nan 8.290 nan 0.000 0.545 201 A N 1.232 123.914 122.820 -0.229 0.000 1.872 201 A HA 0.387 4.704 4.320 -0.005 0.000 0.214 201 A C 2.821 180.327 177.584 -0.130 0.000 1.187 201 A CA 1.930 53.868 52.037 -0.163 0.000 0.614 201 A CB -0.831 18.113 19.000 -0.094 0.000 0.826 201 A HN 0.726 nan 8.150 nan 0.000 0.442 202 A N -0.309 122.489 122.820 -0.036 0.000 1.917 202 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 202 A C 2.445 180.071 177.584 0.071 0.000 1.182 202 A CA 2.315 54.358 52.037 0.010 0.000 0.633 202 A CB -0.907 18.193 19.000 0.166 0.000 0.819 202 A HN 0.451 nan 8.150 nan 0.000 0.448 203 S N -0.667 115.064 115.700 0.051 0.000 2.355 203 S HA -0.118 4.349 4.470 -0.005 0.000 0.222 203 S C 1.906 176.533 174.600 0.046 0.000 1.031 203 S CA 1.311 59.533 58.200 0.038 0.000 0.993 203 S CB -0.502 62.645 63.200 -0.090 0.000 0.859 203 S HN 0.354 nan 8.310 nan 0.000 0.453 204 V N 2.583 122.480 119.914 -0.028 0.000 2.324 204 V HA -0.210 3.907 4.120 -0.005 0.000 0.250 204 V C 2.686 178.787 176.094 0.012 0.000 1.060 204 V CA 2.069 64.346 62.300 -0.038 0.000 1.042 204 V CB -1.084 30.662 31.823 -0.127 0.000 0.650 204 V HN 0.721 nan 8.190 nan 0.000 0.450 205 S N -0.508 115.164 115.700 -0.046 0.000 2.423 205 S HA -0.056 4.411 4.470 -0.005 0.000 0.231 205 S C 1.842 176.563 174.600 0.202 0.000 1.014 205 S CA 1.275 59.466 58.200 -0.016 0.000 0.965 205 S CB -0.439 62.563 63.200 -0.330 0.000 0.785 205 S HN 0.544 nan 8.310 nan 0.000 0.495 206 L N 0.259 121.568 121.223 0.143 0.000 2.270 206 L HA 0.118 4.455 4.340 -0.005 0.000 0.210 206 L C 2.758 179.672 176.870 0.073 0.000 1.104 206 L CA 0.738 55.639 54.840 0.102 0.000 0.804 206 L CB -0.527 41.607 42.059 0.125 0.000 0.937 206 L HN 0.357 nan 8.230 nan 0.000 0.450 207 H N 0.094 119.254 119.070 0.150 0.000 2.423 207 H HA -0.062 4.491 4.556 -0.005 0.000 0.297 207 H C 2.336 177.811 175.328 0.244 0.000 1.075 207 H CA 1.192 57.300 56.048 0.100 0.000 1.342 207 H CB 0.126 29.821 29.762 -0.111 0.000 1.395 207 H HN 0.314 nan 8.280 nan 0.000 0.530 208 L N 0.455 121.932 121.223 0.422 0.000 2.131 208 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 208 L C 2.142 179.230 176.870 0.364 0.000 1.092 208 L CA 0.819 55.956 54.840 0.496 0.000 0.759 208 L CB -0.159 42.197 42.059 0.495 0.000 0.903 208 L HN 0.211 nan 8.230 nan 0.000 0.435 209 L N -1.891 119.460 121.223 0.214 0.000 2.567 209 L HA 0.070 4.407 4.340 -0.005 0.000 0.225 209 L C 1.139 177.980 176.870 -0.048 0.000 1.119 209 L CA -0.047 54.853 54.840 0.101 0.000 0.871 209 L CB -0.020 42.023 42.059 -0.027 0.000 1.036 209 L HN 0.045 nan 8.230 nan 0.000 0.459 210 S N 1.200 116.815 115.700 -0.142 0.000 2.430 210 S HA 0.242 4.709 4.470 -0.005 0.000 0.289 210 S C -1.133 173.381 174.600 -0.144 0.000 1.143 210 S CA -1.583 56.388 58.200 -0.382 0.000 1.067 210 S CB 0.976 63.537 63.200 -1.066 0.000 0.964 210 S HN -0.024 nan 8.310 nan 0.000 0.485 211 P HA -0.081 nan 4.420 nan 0.000 0.217 211 P C 1.390 178.699 177.300 0.014 0.000 1.148 211 P CA 1.352 64.433 63.100 -0.031 0.000 0.828 211 P CB -0.219 31.445 31.700 -0.061 0.000 0.783 212 G N -0.685 108.102 108.800 -0.021 0.000 2.534 212 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.217 212 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.217 212 G C 1.459 176.441 174.900 0.137 0.000 1.128 212 G CA 0.324 45.467 45.100 0.071 0.000 0.784 212 G HN 0.258 nan 8.290 nan 0.000 0.542 213 S N -0.579 115.209 115.700 0.147 0.000 2.524 213 S HA 0.068 4.535 4.470 -0.005 0.000 0.216 213 S C 1.795 176.603 174.600 0.346 0.000 0.987 213 S CA -0.334 58.052 58.200 0.310 0.000 0.909 213 S CB -0.237 63.235 63.200 0.454 0.000 0.781 213 S HN 0.540 nan 8.310 nan 0.000 0.521 214 H N 2.694 121.833 119.070 0.116 0.000 2.353 214 H HA -0.105 4.448 4.556 -0.006 0.000 0.298 214 H C 1.830 177.100 175.328 -0.096 0.000 1.103 214 H CA 1.954 57.994 56.048 -0.012 0.000 1.293 214 H CB -0.058 29.685 29.762 -0.031 0.000 1.372 214 H HN 0.512 nan 8.280 nan 0.000 0.501 215 S N -0.272 115.512 115.700 0.139 0.000 2.572 215 S HA 0.168 4.635 4.470 -0.005 0.000 0.228 215 S C 1.594 176.233 174.600 0.066 0.000 0.963 215 S CA -0.428 57.818 58.200 0.077 0.000 0.939 215 S CB -0.176 63.090 63.200 0.110 0.000 0.804 215 S HN 0.342 nan 8.310 nan 0.000 0.480 216 L N 1.132 122.444 121.223 0.147 0.000 2.628 216 L HA 0.485 4.822 4.340 -0.005 0.000 0.229 216 L C -0.059 176.997 176.870 0.310 0.000 1.137 216 L CA -0.262 54.701 54.840 0.206 0.000 0.909 216 L CB -0.333 41.861 42.059 0.225 0.000 1.137 216 L HN 0.566 nan 8.230 nan 0.000 0.470 217 F N -4.827 115.111 119.950 -0.019 0.000 2.807 217 F HA 0.417 4.941 4.527 -0.005 0.000 0.316 217 F C 0.248 176.024 175.800 -0.039 0.000 1.162 217 F CA -0.924 57.060 58.000 -0.027 0.000 0.910 217 F CB 0.618 39.600 39.000 -0.030 0.000 1.314 217 F HN -0.333 nan 8.300 nan 0.000 0.454 218 T N -0.415 114.141 114.554 0.003 0.000 3.044 218 T HA 0.381 4.728 4.350 -0.005 0.000 0.237 218 T C 0.542 175.200 174.700 -0.071 0.000 1.001 218 T CA 0.454 62.482 62.100 -0.120 0.000 1.160 218 T CB 0.058 68.889 68.868 -0.061 0.000 0.889 218 T HN 0.498 nan 8.240 nan 0.000 0.442 219 R N -0.161 120.413 120.500 0.124 0.000 2.905 219 R HA 0.798 5.135 4.340 -0.005 0.000 0.260 219 R C -1.688 174.844 176.300 0.387 0.000 1.086 219 R CA -0.788 55.415 56.100 0.171 0.000 0.978 219 R CB 2.038 32.271 30.300 -0.112 0.000 1.215 219 R HN 0.307 nan 8.270 nan 0.000 0.480 220 A N 1.450 124.510 122.820 0.399 0.000 2.486 220 A HA 0.641 4.958 4.320 -0.005 0.000 0.300 220 A C -1.066 176.611 177.584 0.156 0.000 1.048 220 A CA -0.642 51.556 52.037 0.269 0.000 0.696 220 A CB 1.168 20.300 19.000 0.220 0.000 1.278 220 A HN 0.552 nan 8.150 nan 0.000 0.405 221 I N 2.348 122.956 120.570 0.063 0.000 2.389 221 I HA 0.339 4.506 4.170 -0.005 0.000 0.288 221 I C -1.396 174.703 176.117 -0.030 0.000 0.999 221 I CA -0.656 60.590 61.300 -0.089 0.000 1.129 221 I CB 1.713 39.681 38.000 -0.054 0.000 1.288 221 I HN 0.385 nan 8.210 nan 0.000 0.444 222 L N 6.795 127.954 121.223 -0.107 0.000 2.324 222 L HA 0.370 4.707 4.340 -0.005 0.000 0.274 222 L C -0.206 176.640 176.870 -0.040 0.000 1.012 222 L CA -0.221 54.552 54.840 -0.111 0.000 0.859 222 L CB 1.157 43.066 42.059 -0.250 0.000 1.224 222 L HN 0.506 nan 8.230 nan 0.000 0.429 223 Q N 1.816 121.666 119.800 0.082 0.000 2.322 223 Q HA 0.423 4.760 4.340 -0.005 0.000 0.256 223 Q C 0.204 176.243 176.000 0.066 0.000 0.960 223 Q CA -0.476 55.429 55.803 0.171 0.000 0.934 223 Q CB 1.008 29.939 28.738 0.322 0.000 1.200 223 Q HN 0.601 nan 8.270 nan 0.000 0.435 224 S N 1.275 117.001 115.700 0.043 0.000 3.550 224 S HA -0.143 4.324 4.470 -0.005 0.000 0.372 224 S C 0.030 174.813 174.600 0.306 0.000 0.966 224 S CA 0.490 58.762 58.200 0.120 0.000 1.229 224 S CB -1.239 61.949 63.200 -0.019 0.000 0.917 224 S HN 1.028 nan 8.310 nan 0.000 0.496 225 G N -0.464 108.456 108.800 0.199 0.000 2.404 225 G HA2 0.603 4.560 3.960 -0.005 0.000 0.298 225 G HA3 0.603 4.560 3.960 -0.005 0.000 0.298 225 G C -1.033 173.800 174.900 -0.112 0.000 1.577 225 G CA 0.112 45.354 45.100 0.237 0.000 0.847 225 G HN 1.356 nan 8.290 nan 0.000 0.598 226 S N -0.618 114.903 115.700 -0.299 0.000 2.552 226 S HA 0.518 4.985 4.470 -0.005 0.000 0.272 226 S C 0.583 174.821 174.600 -0.603 0.000 1.150 226 S CA -0.164 57.694 58.200 -0.571 0.000 0.849 226 S CB 0.952 63.709 63.200 -0.738 0.000 1.113 226 S HN 1.989 nan 8.310 nan 0.000 0.458 227 F N 1.801 121.535 119.950 -0.361 0.000 2.307 227 F HA -0.063 4.460 4.527 -0.006 0.000 0.301 227 F C 1.575 177.186 175.800 -0.315 0.000 1.076 227 F CA 1.453 59.282 58.000 -0.286 0.000 1.383 227 F CB -0.572 38.344 39.000 -0.140 0.000 1.055 227 F HN 0.660 nan 8.300 nan 0.000 0.526 228 N N 1.419 119.472 118.700 -1.078 0.000 2.449 228 N HA 0.121 4.858 4.740 -0.005 0.000 0.191 228 N C 0.460 175.649 175.510 -0.535 0.000 1.161 228 N CA 0.544 53.215 53.050 -0.631 0.000 0.863 228 N CB -0.564 37.564 38.487 -0.598 0.000 0.980 228 N HN 0.416 nan 8.380 nan 0.000 0.458 229 A N 2.064 124.425 122.820 -0.765 0.000 2.386 229 A HA 0.309 4.626 4.320 -0.005 0.000 0.248 229 A C -1.029 175.973 177.584 -0.969 0.000 1.082 229 A CA -1.089 50.351 52.037 -0.995 0.000 0.789 229 A CB 0.420 18.493 19.000 -1.544 0.000 1.025 229 A HN 0.081 nan 8.150 nan 0.000 0.490 230 P HA -0.093 nan 4.420 nan 0.000 0.226 230 P C 0.981 178.048 177.300 -0.389 0.000 1.153 230 P CA 1.129 63.902 63.100 -0.543 0.000 0.777 230 P CB -0.075 31.251 31.700 -0.624 0.000 0.794 231 W N -1.252 119.839 121.300 -0.349 0.000 3.256 231 W HA 0.561 5.218 4.660 -0.005 0.000 0.269 231 W C 0.876 177.313 176.519 -0.138 0.000 1.310 231 W CA 0.307 57.505 57.345 -0.246 0.000 1.673 231 W CB -1.053 28.217 29.460 -0.317 0.000 1.115 231 W HN -0.091 nan 8.180 nan 0.000 0.686 232 A N 1.000 123.589 122.820 -0.384 0.000 2.220 232 A HA 0.381 4.698 4.320 -0.005 0.000 0.211 232 A C 0.449 177.946 177.584 -0.144 0.000 1.176 232 A CA 0.493 52.419 52.037 -0.185 0.000 0.834 232 A CB -0.112 18.516 19.000 -0.619 0.000 0.868 232 A HN -0.009 nan 8.150 nan 0.000 0.488 233 V N 0.830 120.652 119.914 -0.153 0.000 2.577 233 V HA 0.344 4.461 4.120 -0.005 0.000 0.303 233 V C -0.486 175.539 176.094 -0.115 0.000 1.042 233 V CA -0.612 61.603 62.300 -0.142 0.000 0.872 233 V CB 1.708 33.486 31.823 -0.076 0.000 0.998 233 V HN 0.215 nan 8.190 nan 0.000 0.423 234 T N 3.309 117.784 114.554 -0.131 0.000 2.817 234 T HA 0.336 4.683 4.350 -0.005 0.000 0.293 234 T C 0.533 175.195 174.700 -0.063 0.000 0.964 234 T CA -0.223 61.815 62.100 -0.104 0.000 1.085 234 T CB 1.044 69.834 68.868 -0.130 0.000 0.921 234 T HN 0.935 nan 8.240 nan 0.000 0.502 235 S N 3.190 118.868 115.700 -0.037 0.000 2.584 235 S HA 0.139 4.606 4.470 -0.005 0.000 0.270 235 S C 1.366 175.970 174.600 0.007 0.000 1.346 235 S CA -0.772 57.431 58.200 0.006 0.000 1.018 235 S CB 0.298 63.531 63.200 0.056 0.000 0.899 235 S HN 0.373 nan 8.310 nan 0.000 0.542 236 L N 1.160 122.406 121.223 0.038 0.000 2.042 236 L HA -0.017 4.320 4.340 -0.005 0.000 0.210 236 L C 2.206 179.123 176.870 0.078 0.000 1.076 236 L CA 1.758 56.626 54.840 0.047 0.000 0.749 236 L CB -1.894 40.198 42.059 0.055 0.000 0.893 236 L HN 0.916 nan 8.230 nan 0.000 0.432 237 Y N 1.134 121.425 120.300 -0.014 0.000 2.014 237 Y HA -0.312 4.234 4.550 -0.005 0.000 0.270 237 Y C 2.526 178.409 175.900 -0.027 0.000 1.145 237 Y CA 2.145 60.235 58.100 -0.016 0.000 1.106 237 Y CB -0.700 37.752 38.460 -0.013 0.000 0.968 237 Y HN 0.316 nan 8.280 nan 0.000 0.484 238 E N 0.108 120.082 120.200 -0.377 0.000 2.086 238 E HA -0.284 4.063 4.350 -0.005 0.000 0.200 238 E C 2.353 178.767 176.600 -0.311 0.000 1.012 238 E CA 1.430 57.552 56.400 -0.462 0.000 0.812 238 E CB -0.470 29.075 29.700 -0.259 0.000 0.743 238 E HN 0.591 nan 8.360 nan 0.000 0.453 239 A N 1.511 124.224 122.820 -0.177 0.000 1.865 239 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 239 A C 2.048 179.583 177.584 -0.081 0.000 1.191 239 A CA 1.342 53.311 52.037 -0.113 0.000 0.623 239 A CB -0.396 18.584 19.000 -0.033 0.000 0.826 239 A HN 0.055 nan 8.150 nan 0.000 0.444 240 R N -0.390 120.073 120.500 -0.062 0.000 2.094 240 R HA -0.205 4.132 4.340 -0.005 0.000 0.239 240 R C 2.004 178.264 176.300 -0.066 0.000 1.137 240 R CA 1.881 57.963 56.100 -0.031 0.000 0.943 240 R CB -1.221 29.089 30.300 0.017 0.000 0.850 240 R HN 0.660 nan 8.270 nan 0.000 0.433 241 N N 0.557 119.159 118.700 -0.163 0.000 2.205 241 N HA -0.146 4.591 4.740 -0.005 0.000 0.186 241 N C 1.778 177.211 175.510 -0.129 0.000 1.015 241 N CA 1.370 54.315 53.050 -0.176 0.000 0.862 241 N CB 0.031 38.298 38.487 -0.366 0.000 0.986 241 N HN 0.179 nan 8.380 nan 0.000 0.429 242 R N -1.310 119.099 120.500 -0.151 0.000 2.080 242 R HA 0.105 4.442 4.340 -0.005 0.000 0.222 242 R C 1.986 178.322 176.300 0.061 0.000 1.107 242 R CA 1.391 57.416 56.100 -0.125 0.000 0.980 242 R CB -0.365 29.721 30.300 -0.356 0.000 0.879 242 R HN 0.167 nan 8.270 nan 0.000 0.439 243 T N 1.790 116.397 114.554 0.088 0.000 2.684 243 T HA -0.127 4.220 4.350 -0.005 0.000 0.267 243 T C 1.810 176.538 174.700 0.047 0.000 1.036 243 T CA 1.201 63.364 62.100 0.106 0.000 1.148 243 T CB -0.155 68.735 68.868 0.036 0.000 0.863 243 T HN 0.110 nan 8.240 nan 0.000 0.436 244 L N 0.870 122.104 121.223 0.019 0.000 2.056 244 L HA -0.093 4.244 4.340 -0.005 0.000 0.207 244 L C 2.599 179.483 176.870 0.024 0.000 1.078 244 L CA 0.995 55.843 54.840 0.013 0.000 0.749 244 L CB -0.700 41.362 42.059 0.005 0.000 0.901 244 L HN 0.194 nan 8.230 nan 0.000 0.433 245 N N 0.426 119.140 118.700 0.023 0.000 2.069 245 N HA -0.216 4.521 4.740 -0.005 0.000 0.191 245 N C 1.759 177.316 175.510 0.078 0.000 1.031 245 N CA 1.192 54.264 53.050 0.038 0.000 0.852 245 N CB -0.523 37.976 38.487 0.020 0.000 1.018 245 N HN 0.127 nan 8.380 nan 0.000 0.423 246 L N 0.895 122.190 121.223 0.120 0.000 2.042 246 L HA -0.103 4.234 4.340 -0.005 0.000 0.210 246 L C 2.051 178.966 176.870 0.076 0.000 1.076 246 L CA 1.653 56.574 54.840 0.136 0.000 0.749 246 L CB -0.945 41.216 42.059 0.170 0.000 0.893 246 L HN 0.169 nan 8.230 nan 0.000 0.432 247 A N -0.560 122.288 122.820 0.047 0.000 1.845 247 A HA -0.291 4.026 4.320 -0.005 0.000 0.215 247 A C 2.425 180.028 177.584 0.031 0.000 1.195 247 A CA 2.046 54.099 52.037 0.026 0.000 0.616 247 A CB -0.776 18.230 19.000 0.010 0.000 0.832 247 A HN 0.473 nan 8.150 nan 0.000 0.443 248 K N -0.474 119.944 120.400 0.028 0.000 2.077 248 K HA -0.194 4.123 4.320 -0.005 0.000 0.213 248 K C 1.756 178.373 176.600 0.027 0.000 1.051 248 K CA 2.011 58.313 56.287 0.024 0.000 0.929 248 K CB -0.406 32.106 32.500 0.020 0.000 0.715 248 K HN 0.446 nan 8.250 nan 0.000 0.451 249 L N 0.307 121.555 121.223 0.042 0.000 2.376 249 L HA -0.069 4.268 4.340 -0.005 0.000 0.219 249 L C 1.591 178.487 176.870 0.043 0.000 1.133 249 L CA 1.279 56.145 54.840 0.043 0.000 0.816 249 L CB -0.120 41.987 42.059 0.081 0.000 0.933 249 L HN 0.385 nan 8.230 nan 0.000 0.449 250 T N -4.263 110.318 114.554 0.046 0.000 3.215 250 T HA 0.319 4.666 4.350 -0.005 0.000 0.271 250 T C 1.232 175.952 174.700 0.032 0.000 1.012 250 T CA 0.119 62.246 62.100 0.044 0.000 0.899 250 T CB 0.451 69.352 68.868 0.055 0.000 1.089 250 T HN 0.291 nan 8.240 nan 0.000 0.552 251 G N 0.429 109.244 108.800 0.025 0.000 2.379 251 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.297 251 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.297 251 G C 0.688 175.600 174.900 0.021 0.000 1.004 251 G CA 0.243 45.355 45.100 0.019 0.000 0.921 251 G HN 0.656 nan 8.290 nan 0.000 0.511 252 c N 0.590 119.204 118.600 0.023 0.000 2.974 252 c HA 0.432 4.999 4.570 -0.005 0.000 0.282 252 c C 1.737 175.835 174.090 0.015 0.000 1.292 252 c CA 0.161 56.502 56.329 0.021 0.000 1.710 252 c CB -0.871 41.654 42.510 0.026 0.000 2.036 252 c HN 0.644 nan 8.230 nan 0.000 0.629 253 S N 1.787 117.495 115.700 0.014 0.000 2.558 253 S HA 0.296 4.763 4.470 -0.005 0.000 0.293 253 S C 0.227 174.832 174.600 0.010 0.000 1.292 253 S CA 0.636 58.843 58.200 0.011 0.000 1.063 253 S CB 0.490 63.697 63.200 0.011 0.000 0.831 253 S HN 0.488 nan 8.310 nan 0.000 0.499 254 R N 0.956 121.460 120.500 0.008 0.000 2.846 254 R HA 0.386 4.723 4.340 -0.005 0.000 0.263 254 R C 0.649 176.953 176.300 0.007 0.000 1.080 254 R CA -0.833 55.272 56.100 0.008 0.000 0.961 254 R CB 0.331 30.635 30.300 0.007 0.000 1.231 254 R HN 0.586 nan 8.270 nan 0.000 0.465 255 E N -0.484 119.720 120.200 0.007 0.000 2.251 255 E HA 0.062 4.409 4.350 -0.005 0.000 0.194 255 E C -0.151 176.453 176.600 0.006 0.000 0.964 255 E CA 0.409 56.813 56.400 0.007 0.000 0.868 255 E CB -0.107 29.597 29.700 0.007 0.000 0.828 255 E HN 0.344 nan 8.360 nan 0.000 0.481 256 N N 1.704 120.407 118.700 0.006 0.000 2.434 256 N HA 0.018 4.755 4.740 -0.005 0.000 0.272 256 N C 0.363 175.875 175.510 0.003 0.000 1.040 256 N CA 0.052 53.105 53.050 0.005 0.000 0.956 256 N CB 1.324 39.815 38.487 0.006 0.000 1.108 256 N HN 0.048 nan 8.380 nan 0.000 0.481 257 E N 1.570 121.771 120.200 0.001 0.000 2.150 257 E HA -0.101 4.246 4.350 -0.005 0.000 0.193 257 E C 0.879 177.475 176.600 -0.007 0.000 0.985 257 E CA 1.256 57.653 56.400 -0.005 0.000 0.814 257 E CB 0.164 29.862 29.700 -0.005 0.000 0.752 257 E HN 0.636 nan 8.360 nan 0.000 0.466 258 T N 1.460 116.014 114.554 -0.001 0.000 3.007 258 T HA -0.089 4.258 4.350 -0.005 0.000 0.270 258 T C 1.433 176.138 174.700 0.008 0.000 1.107 258 T CA 0.789 62.891 62.100 0.003 0.000 1.118 258 T CB -0.023 68.849 68.868 0.007 0.000 0.889 258 T HN 0.198 nan 8.240 nan 0.000 0.506 259 E N 0.912 121.116 120.200 0.007 0.000 2.170 259 E HA 0.073 4.420 4.350 -0.005 0.000 0.191 259 E C 2.250 178.856 176.600 0.010 0.000 0.981 259 E CA 0.471 56.877 56.400 0.011 0.000 0.830 259 E CB -0.108 29.598 29.700 0.010 0.000 0.775 259 E HN 0.494 nan 8.360 nan 0.000 0.470 260 I N 1.608 122.178 120.570 0.000 0.000 2.127 260 I HA -0.269 3.898 4.170 -0.005 0.000 0.241 260 I C 2.374 178.484 176.117 -0.011 0.000 1.075 260 I CA 1.054 62.349 61.300 -0.008 0.000 1.334 260 I CB -0.476 37.512 38.000 -0.021 0.000 1.040 260 I HN 0.076 nan 8.210 nan 0.000 0.405 261 I N 0.672 121.229 120.570 -0.021 0.000 2.226 261 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 261 I C 2.513 178.675 176.117 0.075 0.000 1.100 261 I CA 1.397 62.689 61.300 -0.014 0.000 1.374 261 I CB -1.399 36.593 38.000 -0.015 0.000 1.057 261 I HN 0.263 nan 8.210 nan 0.000 0.413 262 K N 0.678 121.111 120.400 0.054 0.000 2.026 262 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 262 K C 2.431 179.069 176.600 0.063 0.000 1.048 262 K CA 1.449 57.772 56.287 0.060 0.000 0.929 262 K CB -0.701 31.821 32.500 0.037 0.000 0.713 262 K HN 0.393 nan 8.250 nan 0.000 0.439 263 c N 1.083 119.713 118.600 0.049 0.000 2.413 263 c HA -0.099 4.468 4.570 -0.005 0.000 0.277 263 c C 2.795 176.930 174.090 0.074 0.000 1.228 263 c CA 0.816 57.174 56.329 0.048 0.000 1.731 263 c CB -1.069 41.461 42.510 0.034 0.000 2.042 263 c HN 0.489 nan 8.230 nan 0.000 0.468 264 L N 0.192 121.474 121.223 0.100 0.000 2.131 264 L HA -0.103 4.234 4.340 -0.005 0.000 0.210 264 L C 2.935 179.956 176.870 0.252 0.000 1.092 264 L CA 1.360 56.306 54.840 0.177 0.000 0.759 264 L CB -0.652 41.503 42.059 0.160 0.000 0.903 264 L HN 0.347 nan 8.230 nan 0.000 0.435 265 R N -0.210 120.426 120.500 0.227 0.000 2.285 265 R HA -0.070 4.267 4.340 -0.005 0.000 0.213 265 R C 1.426 177.754 176.300 0.046 0.000 1.068 265 R CA 0.574 56.747 56.100 0.122 0.000 1.004 265 R CB -0.133 30.230 30.300 0.104 0.000 0.873 265 R HN 0.462 nan 8.270 nan 0.000 0.467 266 N N 0.186 118.919 118.700 0.056 0.000 2.405 266 N HA -0.023 4.714 4.740 -0.005 0.000 0.175 266 N C -0.033 175.494 175.510 0.028 0.000 1.051 266 N CA 0.509 53.578 53.050 0.031 0.000 0.899 266 N CB 0.311 38.816 38.487 0.030 0.000 1.000 266 N HN -0.050 nan 8.380 nan 0.000 0.451 267 K N 1.686 122.112 120.400 0.044 0.000 2.380 267 K HA 0.050 4.367 4.320 -0.005 0.000 0.267 267 K C -0.252 176.359 176.600 0.018 0.000 0.990 267 K CA 0.102 56.412 56.287 0.038 0.000 0.946 267 K CB 0.199 32.734 32.500 0.059 0.000 0.937 267 K HN 0.041 nan 8.250 nan 0.000 0.491 268 D N 1.561 121.971 120.400 0.016 0.000 2.345 268 D HA 0.089 4.726 4.640 -0.005 0.000 0.247 268 D C -1.420 174.881 176.300 0.002 0.000 1.108 268 D CA -1.377 52.625 54.000 0.004 0.000 0.894 268 D CB 0.876 41.681 40.800 0.009 0.000 1.203 268 D HN 0.131 nan 8.370 nan 0.000 0.430 269 P HA -0.283 nan 4.420 nan 0.000 0.222 269 P C 1.200 178.502 177.300 0.004 0.000 1.157 269 P CA 1.321 64.410 63.100 -0.019 0.000 0.905 269 P CB 0.214 31.899 31.700 -0.024 0.000 0.792 270 Q N -0.634 119.173 119.800 0.012 0.000 2.167 270 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 270 Q C 2.041 178.065 176.000 0.040 0.000 0.970 270 Q CA 1.458 57.276 55.803 0.025 0.000 0.855 270 Q CB -0.456 28.296 28.738 0.023 0.000 0.911 270 Q HN 0.501 nan 8.270 nan 0.000 0.438 271 E N -0.143 120.081 120.200 0.041 0.000 2.152 271 E HA -0.075 4.272 4.350 -0.005 0.000 0.192 271 E C 2.051 178.693 176.600 0.070 0.000 0.983 271 E CA 0.417 56.851 56.400 0.057 0.000 0.818 271 E CB 0.020 29.750 29.700 0.050 0.000 0.758 271 E HN 0.299 nan 8.360 nan 0.000 0.467 272 I N 1.040 121.645 120.570 0.058 0.000 2.163 272 I HA -0.288 3.879 4.170 -0.005 0.000 0.240 272 I C 2.297 178.445 176.117 0.053 0.000 1.081 272 I CA 1.082 62.417 61.300 0.058 0.000 1.353 272 I CB -0.188 37.845 38.000 0.055 0.000 1.054 272 I HN 0.096 nan 8.210 nan 0.000 0.407 273 L N -0.257 120.991 121.223 0.042 0.000 2.042 273 L HA -0.257 4.080 4.340 -0.005 0.000 0.210 273 L C 2.436 179.343 176.870 0.062 0.000 1.076 273 L CA 0.986 55.851 54.840 0.042 0.000 0.749 273 L CB -0.563 41.516 42.059 0.033 0.000 0.893 273 L HN 0.272 nan 8.230 nan 0.000 0.432 274 L N -0.339 120.937 121.223 0.088 0.000 2.201 274 L HA -0.156 4.181 4.340 -0.005 0.000 0.212 274 L C 1.803 178.815 176.870 0.238 0.000 1.105 274 L CA 1.696 56.619 54.840 0.139 0.000 0.775 274 L CB -1.131 41.014 42.059 0.142 0.000 0.913 274 L HN 0.298 nan 8.230 nan 0.000 0.440 275 N N -1.415 117.419 118.700 0.222 0.000 2.299 275 N HA -0.027 4.710 4.740 -0.005 0.000 0.187 275 N C 1.486 177.145 175.510 0.248 0.000 1.099 275 N CA 0.006 53.264 53.050 0.347 0.000 0.867 275 N CB 0.220 38.862 38.487 0.258 0.000 0.974 275 N HN 0.302 nan 8.380 nan 0.000 0.477 276 E N 1.077 121.364 120.200 0.145 0.000 2.049 276 E HA -0.240 4.107 4.350 -0.005 0.000 0.198 276 E C 1.901 178.536 176.600 0.058 0.000 1.007 276 E CA 1.360 57.887 56.400 0.212 0.000 0.809 276 E CB -0.122 29.682 29.700 0.173 0.000 0.749 276 E HN 0.441 nan 8.360 nan 0.000 0.450 277 A N 0.284 122.961 122.820 -0.238 0.000 2.024 277 A HA -0.164 4.153 4.320 -0.005 0.000 0.220 277 A C 1.566 178.860 177.584 -0.484 0.000 1.164 277 A CA 1.252 53.011 52.037 -0.464 0.000 0.643 277 A CB -0.519 18.034 19.000 -0.745 0.000 0.806 277 A HN 0.223 nan 8.150 nan 0.000 0.451 278 F N -0.788 119.193 119.950 0.052 0.000 2.695 278 F HA 0.108 4.632 4.527 -0.005 0.000 0.303 278 F C 1.879 177.680 175.800 0.001 0.000 1.091 278 F CA 0.351 58.364 58.000 0.021 0.000 1.300 278 F CB -0.384 38.631 39.000 0.026 0.000 1.071 278 F HN 0.072 nan 8.300 nan 0.000 0.578 279 V N -2.151 117.844 119.914 0.135 0.000 3.284 279 V HA -0.043 4.074 4.120 -0.005 0.000 0.273 279 V C 0.481 176.544 176.094 -0.053 0.000 1.178 279 V CA 0.417 62.754 62.300 0.061 0.000 1.177 279 V CB -1.286 30.571 31.823 0.056 0.000 0.793 279 V HN 0.065 nan 8.190 nan 0.000 0.536 280 V N 1.405 121.285 119.914 -0.057 0.000 2.709 280 V HA 0.467 4.584 4.120 -0.005 0.000 0.308 280 V C -1.131 174.883 176.094 -0.134 0.000 1.062 280 V CA -1.167 61.050 62.300 -0.139 0.000 0.901 280 V CB 2.501 34.230 31.823 -0.156 0.000 1.003 280 V HN 0.175 nan 8.190 nan 0.000 0.425 281 P HA -0.066 nan 4.420 nan 0.000 0.215 281 P C -0.377 176.799 177.300 -0.207 0.000 1.157 281 P CA 1.392 64.326 63.100 -0.277 0.000 0.863 281 P CB 0.044 31.461 31.700 -0.473 0.000 0.787 282 Y N -2.325 117.984 120.300 0.015 0.000 2.457 282 Y HA 0.799 5.346 4.550 -0.005 0.000 0.343 282 Y C 0.135 176.021 175.900 -0.023 0.000 0.994 282 Y CA -1.584 56.519 58.100 0.006 0.000 1.031 282 Y CB 1.281 39.747 38.460 0.011 0.000 1.246 282 Y HN -0.077 nan 8.280 nan 0.000 0.449 283 G N 0.595 109.491 108.800 0.160 0.000 2.667 283 G HA2 0.670 4.627 3.960 -0.005 0.000 0.310 283 G HA3 0.670 4.627 3.960 -0.005 0.000 0.310 283 G C -0.911 173.990 174.900 0.001 0.000 1.259 283 G CA -0.666 44.471 45.100 0.062 0.000 1.019 283 G HN 0.915 nan 8.290 nan 0.000 0.496 284 T N -2.973 111.541 114.554 -0.068 0.000 2.888 284 T HA 0.579 4.926 4.350 -0.005 0.000 0.288 284 T C -2.318 172.286 174.700 -0.161 0.000 1.063 284 T CA -1.521 60.468 62.100 -0.186 0.000 1.010 284 T CB 2.058 70.795 68.868 -0.218 0.000 1.214 284 T HN 0.122 nan 8.240 nan 0.000 0.533 285 P HA 0.205 nan 4.420 nan 0.000 0.236 285 P C 0.626 177.900 177.300 -0.043 0.000 1.172 285 P CA 0.569 63.641 63.100 -0.046 0.000 0.759 285 P CB -0.022 31.736 31.700 0.097 0.000 0.843 286 L N -2.194 118.954 121.223 -0.126 0.000 2.959 286 L HA 0.193 4.530 4.340 -0.005 0.000 0.259 286 L C 0.431 177.191 176.870 -0.183 0.000 1.185 286 L CA -0.070 54.612 54.840 -0.264 0.000 0.998 286 L CB 0.236 42.070 42.059 -0.376 0.000 1.337 286 L HN -0.254 nan 8.230 nan 0.000 0.555 287 S N 0.197 115.829 115.700 -0.113 0.000 2.552 287 S HA 0.139 4.606 4.470 -0.005 0.000 0.289 287 S C 0.114 174.680 174.600 -0.056 0.000 1.304 287 S CA 0.038 58.196 58.200 -0.071 0.000 1.063 287 S CB 1.166 64.327 63.200 -0.064 0.000 0.848 287 S HN -0.029 nan 8.310 nan 0.000 0.499 288 V N 4.913 124.812 119.914 -0.025 0.000 2.320 288 V HA 0.193 4.310 4.120 -0.005 0.000 0.268 288 V C 0.615 176.673 176.094 -0.061 0.000 1.021 288 V CA -0.595 61.713 62.300 0.014 0.000 0.813 288 V CB 0.629 32.524 31.823 0.121 0.000 1.054 288 V HN 0.867 nan 8.190 nan 0.000 0.444 289 N N 3.030 121.678 118.700 -0.087 0.000 2.216 289 N HA 0.072 4.809 4.740 -0.005 0.000 0.183 289 N C -0.286 174.869 175.510 -0.592 0.000 1.017 289 N CA 1.130 53.990 53.050 -0.316 0.000 0.861 289 N CB 0.168 38.494 38.487 -0.269 0.000 0.986 289 N HN 0.509 nan 8.380 nan 0.000 0.428 290 F N 0.106 120.061 119.950 0.008 0.000 2.513 290 F HA 0.515 5.039 4.527 -0.005 0.000 0.358 290 F C 0.610 176.347 175.800 -0.104 0.000 1.118 290 F CA -0.866 57.152 58.000 0.029 0.000 1.037 290 F CB 1.653 40.736 39.000 0.139 0.000 1.276 290 F HN -0.163 nan 8.300 nan 0.000 0.446 291 G N 2.326 111.024 108.800 -0.170 0.000 3.105 291 G HA2 0.680 4.637 3.960 -0.005 0.000 0.277 291 G HA3 0.680 4.637 3.960 -0.005 0.000 0.277 291 G C -3.171 171.348 174.900 -0.635 0.000 1.375 291 G CA -2.205 42.469 45.100 -0.710 0.000 0.962 291 G HN 0.115 nan 8.290 nan 0.000 0.541 292 P HA 0.216 nan 4.420 nan 0.000 0.266 292 P C 0.004 177.193 177.300 -0.184 0.000 1.193 292 P CA 0.355 63.208 63.100 -0.413 0.000 0.770 292 P CB 0.814 32.206 31.700 -0.514 0.000 0.836 293 T N -1.775 112.746 114.554 -0.056 0.000 2.865 293 T HA 0.434 4.781 4.350 -0.005 0.000 0.294 293 T C -0.547 174.154 174.700 0.002 0.000 1.119 293 T CA -0.864 61.221 62.100 -0.025 0.000 1.007 293 T CB 0.636 69.513 68.868 0.016 0.000 1.225 293 T HN -0.033 nan 8.240 nan 0.000 0.515 294 V N 3.098 123.014 119.914 0.003 0.000 2.356 294 V HA 0.227 4.344 4.120 -0.005 0.000 0.258 294 V C 0.603 176.722 176.094 0.042 0.000 1.065 294 V CA -0.128 62.181 62.300 0.014 0.000 0.935 294 V CB 0.143 31.964 31.823 -0.003 0.000 1.061 294 V HN 1.058 nan 8.190 nan 0.000 0.484 295 D N 2.930 123.376 120.400 0.077 0.000 2.398 295 D HA 0.141 4.778 4.640 -0.005 0.000 0.210 295 D C 1.454 177.811 176.300 0.095 0.000 1.094 295 D CA 0.561 54.620 54.000 0.099 0.000 0.839 295 D CB 0.530 41.425 40.800 0.159 0.000 0.963 295 D HN 0.704 nan 8.370 nan 0.000 0.506 296 G N 0.656 109.501 108.800 0.075 0.000 2.155 296 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.257 296 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.257 296 G C 0.401 175.354 174.900 0.090 0.000 0.983 296 G CA 0.819 45.956 45.100 0.062 0.000 0.676 296 G HN 0.539 nan 8.290 nan 0.000 0.528 297 D N -1.754 118.740 120.400 0.156 0.000 3.045 297 D HA 0.186 4.823 4.640 -0.005 0.000 0.196 297 D C 1.664 178.134 176.300 0.282 0.000 1.520 297 D CA 0.453 54.595 54.000 0.237 0.000 1.466 297 D CB -0.655 40.332 40.800 0.313 0.000 1.152 297 D HN 0.111 nan 8.370 nan 0.000 0.254 298 F N 1.223 121.301 119.950 0.213 0.000 2.134 298 F HA 0.207 4.732 4.527 -0.005 0.000 0.299 298 F C 0.686 176.426 175.800 -0.099 0.000 1.097 298 F CA 1.076 59.004 58.000 -0.120 0.000 1.264 298 F CB 0.340 39.016 39.000 -0.540 0.000 1.001 298 F HN -0.035 nan 8.300 nan 0.000 0.479 299 L N 0.963 122.245 121.223 0.098 0.000 2.316 299 L HA 0.194 4.531 4.340 -0.005 0.000 0.280 299 L C 1.095 177.961 176.870 -0.006 0.000 1.006 299 L CA -0.154 54.686 54.840 -0.000 0.000 0.836 299 L CB 1.495 43.587 42.059 0.055 0.000 1.221 299 L HN 0.142 nan 8.230 nan 0.000 0.418 300 T N -1.100 113.426 114.554 -0.046 0.000 3.088 300 T HA 0.068 4.414 4.350 -0.005 0.000 0.259 300 T C 0.338 175.021 174.700 -0.029 0.000 1.122 300 T CA 0.294 62.378 62.100 -0.027 0.000 1.095 300 T CB 0.185 69.031 68.868 -0.038 0.000 0.930 300 T HN 0.497 nan 8.240 nan 0.000 0.508 301 D N -0.575 119.797 120.400 -0.046 0.000 2.671 301 D HA 0.304 4.941 4.640 -0.005 0.000 0.273 301 D C -1.050 175.217 176.300 -0.055 0.000 1.264 301 D CA -0.813 53.164 54.000 -0.038 0.000 0.788 301 D CB 1.395 42.173 40.800 -0.037 0.000 1.324 301 D HN 0.135 nan 8.370 nan 0.000 0.424 302 M N 2.341 121.919 119.600 -0.037 0.000 2.284 302 M HA 0.123 4.600 4.480 -0.005 0.000 0.351 302 M C -1.360 174.892 176.300 -0.080 0.000 1.443 302 M CA -0.806 54.469 55.300 -0.042 0.000 1.031 302 M CB 0.598 33.194 32.600 -0.005 0.000 1.893 302 M HN 0.207 nan 8.290 nan 0.000 0.456 303 P HA -0.162 nan 4.420 nan 0.000 0.226 303 P C 0.448 177.656 177.300 -0.154 0.000 1.153 303 P CA 1.156 64.013 63.100 -0.406 0.000 0.777 303 P CB -0.195 30.888 31.700 -1.028 0.000 0.794 304 D N 0.448 120.910 120.400 0.104 0.000 2.178 304 D HA -0.145 4.492 4.640 -0.005 0.000 0.201 304 D C 1.989 178.381 176.300 0.153 0.000 0.980 304 D CA 0.870 55.019 54.000 0.248 0.000 0.842 304 D CB -0.996 39.919 40.800 0.191 0.000 0.948 304 D HN 0.250 nan 8.370 nan 0.000 0.472 305 I N 0.564 121.179 120.570 0.076 0.000 2.233 305 I HA -0.194 3.973 4.170 -0.005 0.000 0.243 305 I C 2.707 178.857 176.117 0.055 0.000 1.093 305 I CA 0.506 61.842 61.300 0.061 0.000 1.380 305 I CB -0.255 37.762 38.000 0.028 0.000 1.067 305 I HN -0.084 nan 8.210 nan 0.000 0.413 306 L N 0.187 121.421 121.223 0.019 0.000 2.013 306 L HA -0.265 4.072 4.340 -0.005 0.000 0.212 306 L C 2.658 179.606 176.870 0.129 0.000 1.073 306 L CA 1.253 56.105 54.840 0.019 0.000 0.753 306 L CB -0.733 41.310 42.059 -0.028 0.000 0.890 306 L HN 0.306 nan 8.230 nan 0.000 0.432 307 L N 0.355 121.700 121.223 0.204 0.000 2.005 307 L HA -0.207 4.130 4.340 -0.005 0.000 0.207 307 L C 2.524 179.565 176.870 0.286 0.000 1.072 307 L CA 1.924 56.936 54.840 0.286 0.000 0.744 307 L CB -0.594 41.685 42.059 0.367 0.000 0.895 307 L HN 0.210 nan 8.230 nan 0.000 0.433 308 E N -0.268 120.074 120.200 0.236 0.000 2.118 308 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 308 E C 1.672 178.469 176.600 0.329 0.000 0.992 308 E CA 1.709 58.264 56.400 0.259 0.000 0.804 308 E CB -0.281 29.527 29.700 0.181 0.000 0.741 308 E HN 0.583 nan 8.360 nan 0.000 0.458 309 L N -1.173 120.152 121.223 0.169 0.000 2.769 309 L HA 0.356 4.693 4.340 -0.005 0.000 0.240 309 L C 1.031 177.663 176.870 -0.398 0.000 1.163 309 L CA 0.132 55.029 54.840 0.096 0.000 0.962 309 L CB 0.256 42.334 42.059 0.031 0.000 1.258 309 L HN 0.382 nan 8.230 nan 0.000 0.513 310 G N 0.333 108.718 108.800 -0.692 0.000 2.176 310 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.252 310 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.252 310 G C 0.171 174.132 174.900 -1.566 0.000 1.024 310 G CA -0.196 43.646 45.100 -2.098 0.000 0.755 310 G HN 0.351 nan 8.290 nan 0.000 0.507 311 Q N -0.318 119.063 119.800 -0.697 0.000 2.571 311 Q HA 0.597 4.934 4.340 -0.005 0.000 0.222 311 Q C 0.002 175.888 176.000 -0.191 0.000 1.167 311 Q CA -0.008 55.516 55.803 -0.464 0.000 0.966 311 Q CB -0.146 28.455 28.738 -0.228 0.000 1.274 311 Q HN 0.917 nan 8.270 nan 0.000 0.552 312 F N -2.146 117.692 119.950 -0.186 0.000 2.770 312 F HA 0.417 4.940 4.527 -0.006 0.000 0.313 312 F C -0.503 175.311 175.800 0.023 0.000 1.154 312 F CA -1.626 56.358 58.000 -0.027 0.000 0.923 312 F CB 0.970 40.005 39.000 0.058 0.000 1.301 312 F HN -0.041 nan 8.300 nan 0.000 0.449 313 K N 1.946 122.577 120.400 0.385 0.000 2.472 313 K HA 0.089 4.406 4.320 -0.005 0.000 0.280 313 K C -0.674 176.101 176.600 0.291 0.000 1.028 313 K CA -0.215 56.196 56.287 0.206 0.000 1.045 313 K CB 0.474 32.954 32.500 -0.033 0.000 0.902 313 K HN 0.502 nan 8.250 nan 0.000 0.478 314 K N 3.494 123.961 120.400 0.113 0.000 2.250 314 K HA 0.151 4.468 4.320 -0.005 0.000 0.285 314 K C -0.187 176.506 176.600 0.154 0.000 1.097 314 K CA -0.059 56.289 56.287 0.102 0.000 0.913 314 K CB 1.178 33.678 32.500 -0.001 0.000 1.179 314 K HN 0.771 nan 8.250 nan 0.000 0.462 315 T N 1.153 115.902 114.554 0.324 0.000 2.661 315 T HA 0.248 4.595 4.350 -0.005 0.000 0.305 315 T C -1.454 173.488 174.700 0.403 0.000 1.441 315 T CA -0.658 61.596 62.100 0.257 0.000 0.999 315 T CB 0.863 69.804 68.868 0.123 0.000 1.650 315 T HN 0.344 nan 8.240 nan 0.000 0.489 316 Q N 1.189 121.169 119.800 0.301 0.000 2.259 316 Q HA 0.716 5.053 4.340 -0.005 0.000 0.246 316 Q C -0.151 176.125 176.000 0.459 0.000 0.920 316 Q CA -0.343 55.703 55.803 0.406 0.000 0.895 316 Q CB 0.880 29.862 28.738 0.407 0.000 1.220 316 Q HN 0.648 nan 8.270 nan 0.000 0.439 317 I N -1.583 119.190 120.570 0.337 0.000 2.785 317 I HA 0.644 4.811 4.170 -0.005 0.000 0.302 317 I C -1.305 174.743 176.117 -0.115 0.000 1.069 317 I CA -1.353 59.998 61.300 0.086 0.000 1.045 317 I CB 1.775 39.616 38.000 -0.264 0.000 1.236 317 I HN 0.470 nan 8.210 nan 0.000 0.429 318 L N 5.560 126.477 121.223 -0.509 0.000 2.349 318 L HA 0.774 5.111 4.340 -0.005 0.000 0.278 318 L C -1.425 175.202 176.870 -0.405 0.000 0.996 318 L CA -0.615 53.808 54.840 -0.696 0.000 0.825 318 L CB 1.688 42.841 42.059 -1.509 0.000 1.243 318 L HN 0.577 nan 8.230 nan 0.000 0.412 319 V N 3.680 123.402 119.914 -0.319 0.000 2.876 319 V HA 0.948 5.065 4.120 -0.005 0.000 0.312 319 V C 0.147 175.621 176.094 -1.034 0.000 1.085 319 V CA -0.346 61.683 62.300 -0.451 0.000 0.945 319 V CB 1.773 33.429 31.823 -0.279 0.000 1.017 319 V HN 0.901 nan 8.190 nan 0.000 0.428 320 G N 1.373 109.425 108.800 -1.247 0.000 2.649 320 G HA2 0.844 4.801 3.960 -0.005 0.000 0.290 320 G HA3 0.844 4.801 3.960 -0.005 0.000 0.290 320 G C -1.417 172.867 174.900 -1.027 0.000 1.426 320 G CA 0.001 43.754 45.100 -2.245 0.000 0.794 320 G HN 1.458 nan 8.290 nan 0.000 0.483 321 V N -2.605 116.970 119.914 -0.566 0.000 3.216 321 V HA 0.775 4.892 4.120 -0.005 0.000 0.302 321 V C -1.341 174.847 176.094 0.158 0.000 1.286 321 V CA -1.509 60.785 62.300 -0.010 0.000 1.048 321 V CB 1.816 33.750 31.823 0.185 0.000 1.081 321 V HN 0.641 nan 8.190 nan 0.000 0.442 322 N N 0.939 119.723 118.700 0.140 0.000 2.466 322 N HA 0.445 5.182 4.740 -0.005 0.000 0.294 322 N C 0.579 176.077 175.510 -0.021 0.000 1.129 322 N CA -0.467 52.652 53.050 0.114 0.000 0.931 322 N CB 1.923 40.506 38.487 0.160 0.000 1.193 322 N HN 0.962 nan 8.380 nan 0.000 0.500 323 K N 0.198 120.470 120.400 -0.214 0.000 2.063 323 K HA -0.077 4.240 4.320 -0.005 0.000 0.208 323 K C -0.562 176.096 176.600 0.095 0.000 1.048 323 K CA 1.315 57.508 56.287 -0.156 0.000 0.928 323 K CB 0.186 32.569 32.500 -0.195 0.000 0.713 323 K HN 0.495 nan 8.250 nan 0.000 0.442 324 D N 1.322 121.762 120.400 0.066 0.000 3.123 324 D HA 0.026 4.663 4.640 -0.005 0.000 0.305 324 D C 0.328 176.671 176.300 0.070 0.000 1.373 324 D CA -0.069 53.984 54.000 0.088 0.000 0.889 324 D CB 1.020 41.852 40.800 0.053 0.000 1.070 324 D HN 0.205 nan 8.370 nan 0.000 0.494 325 E N 0.624 120.882 120.200 0.096 0.000 2.114 325 E HA -0.174 4.173 4.350 -0.005 0.000 0.199 325 E C 1.951 178.608 176.600 0.095 0.000 1.008 325 E CA 1.093 57.524 56.400 0.051 0.000 0.810 325 E CB -0.036 29.710 29.700 0.076 0.000 0.739 325 E HN 0.394 nan 8.360 nan 0.000 0.456 326 G N 0.813 109.698 108.800 0.143 0.000 2.712 326 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.212 326 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.212 326 G C 1.656 176.633 174.900 0.129 0.000 1.142 326 G CA 1.112 46.313 45.100 0.169 0.000 0.789 326 G HN 0.380 nan 8.290 nan 0.000 0.535 327 T N -0.520 114.059 114.554 0.041 0.000 2.746 327 T HA 0.045 4.391 4.350 -0.005 0.000 0.267 327 T C 2.614 177.213 174.700 -0.168 0.000 1.039 327 T CA 1.555 63.653 62.100 -0.004 0.000 1.142 327 T CB -0.480 68.348 68.868 -0.066 0.000 0.866 327 T HN 0.279 nan 8.240 nan 0.000 0.444 328 A N 1.206 123.784 122.820 -0.403 0.000 1.997 328 A HA -0.003 4.314 4.320 -0.005 0.000 0.221 328 A C 1.941 179.229 177.584 -0.493 0.000 1.172 328 A CA 1.636 53.249 52.037 -0.707 0.000 0.645 328 A CB -1.191 17.202 19.000 -1.012 0.000 0.813 328 A HN 0.622 nan 8.150 nan 0.000 0.454 329 F N -0.671 119.266 119.950 -0.022 0.000 2.743 329 F HA 0.173 4.697 4.527 -0.005 0.000 0.297 329 F C 1.789 177.804 175.800 0.358 0.000 1.131 329 F CA 0.303 58.395 58.000 0.154 0.000 1.426 329 F CB -0.186 38.870 39.000 0.094 0.000 1.116 329 F HN 0.075 nan 8.300 nan 0.000 0.583 330 L N 0.001 121.402 121.223 0.297 0.000 2.217 330 L HA -0.076 4.261 4.340 -0.005 0.000 0.211 330 L C 2.223 179.231 176.870 0.231 0.000 1.107 330 L CA 0.670 55.590 54.840 0.134 0.000 0.783 330 L CB -0.623 41.163 42.059 -0.455 0.000 0.919 330 L HN 0.157 nan 8.230 nan 0.000 0.442 331 V N -4.921 115.195 119.914 0.337 0.000 3.573 331 V HA -0.113 4.003 4.120 -0.005 0.000 0.270 331 V C 0.952 177.163 176.094 0.195 0.000 1.221 331 V CA 0.584 63.087 62.300 0.339 0.000 1.163 331 V CB -1.216 30.812 31.823 0.342 0.000 0.847 331 V HN 0.285 nan 8.190 nan 0.000 0.468 332 Y N 1.742 122.199 120.300 0.261 0.000 2.746 332 Y HA 0.699 5.246 4.550 -0.005 0.000 0.312 332 Y C 1.584 177.530 175.900 0.078 0.000 1.117 332 Y CA 0.046 58.248 58.100 0.171 0.000 1.324 332 Y CB 0.581 39.132 38.460 0.151 0.000 1.173 332 Y HN 0.379 nan 8.280 nan 0.000 0.529 333 G N -1.164 107.745 108.800 0.182 0.000 3.272 333 G HA2 0.046 4.003 3.960 -0.005 0.000 0.219 333 G HA3 0.046 4.003 3.960 -0.005 0.000 0.219 333 G C 0.080 175.028 174.900 0.081 0.000 0.952 333 G CA -0.327 44.822 45.100 0.081 0.000 0.833 333 G HN 0.435 nan 8.290 nan 0.000 0.608 334 A N 1.058 123.981 122.820 0.171 0.000 2.401 334 A HA 0.731 5.048 4.320 -0.005 0.000 0.259 334 A C -2.308 175.499 177.584 0.373 0.000 1.103 334 A CA -0.987 51.206 52.037 0.260 0.000 0.789 334 A CB 0.270 19.431 19.000 0.268 0.000 1.035 334 A HN 0.077 nan 8.150 nan 0.000 0.491 335 P HA 0.386 nan 4.420 nan 0.000 0.276 335 P C 0.942 178.346 177.300 0.174 0.000 1.230 335 P CA 1.370 64.589 63.100 0.199 0.000 0.776 335 P CB 1.122 32.899 31.700 0.128 0.000 0.888 336 G N 1.425 110.267 108.800 0.070 0.000 2.176 336 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.253 336 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.253 336 G C -0.125 174.637 174.900 -0.230 0.000 0.979 336 G CA -0.491 44.550 45.100 -0.099 0.000 0.641 336 G HN 0.403 nan 8.290 nan 0.000 0.530 337 F N 1.419 121.391 119.950 0.037 0.000 2.408 337 F HA 0.710 5.234 4.527 -0.005 0.000 0.344 337 F C 0.655 176.535 175.800 0.134 0.000 1.112 337 F CA 0.098 58.125 58.000 0.046 0.000 1.096 337 F CB 2.185 41.274 39.000 0.147 0.000 1.129 337 F HN 0.121 nan 8.300 nan 0.000 0.486 338 S N 2.352 118.244 115.700 0.320 0.000 2.546 338 S HA 0.256 4.723 4.470 -0.005 0.000 0.272 338 S C 0.384 175.257 174.600 0.455 0.000 1.140 338 S CA -0.939 57.456 58.200 0.324 0.000 0.920 338 S CB 1.224 64.524 63.200 0.167 0.000 1.083 338 S HN 0.753 nan 8.310 nan 0.000 0.476 339 K N 1.860 122.435 120.400 0.293 0.000 2.360 339 K HA 0.020 4.337 4.320 -0.005 0.000 0.201 339 K C 0.035 176.693 176.600 0.098 0.000 1.046 339 K CA 1.406 57.797 56.287 0.173 0.000 0.945 339 K CB -0.101 32.304 32.500 -0.158 0.000 0.750 339 K HN 0.441 nan 8.250 nan 0.000 0.464 340 D N 0.878 121.324 120.400 0.078 0.000 2.368 340 D HA 0.054 4.691 4.640 -0.005 0.000 0.218 340 D C -0.493 175.848 176.300 0.069 0.000 1.112 340 D CA 0.117 54.131 54.000 0.023 0.000 0.834 340 D CB 0.149 40.935 40.800 -0.023 0.000 0.953 340 D HN 0.499 nan 8.370 nan 0.000 0.505 341 N N -0.818 117.963 118.700 0.135 0.000 3.106 341 N HA -0.005 4.732 4.740 -0.005 0.000 0.253 341 N C 0.045 175.624 175.510 0.115 0.000 1.506 341 N CA -0.678 52.425 53.050 0.088 0.000 0.876 341 N CB 0.070 38.566 38.487 0.014 0.000 1.452 341 N HN -0.299 nan 8.380 nan 0.000 0.542 342 N N -1.092 117.607 118.700 -0.002 0.000 2.461 342 N HA 0.038 4.775 4.740 -0.005 0.000 0.188 342 N C -0.659 174.546 175.510 -0.508 0.000 1.134 342 N CA 0.475 53.461 53.050 -0.106 0.000 0.878 342 N CB -0.334 38.137 38.487 -0.026 0.000 0.972 342 N HN 0.541 nan 8.380 nan 0.000 0.456 343 S N -0.695 114.725 115.700 -0.466 0.000 3.561 343 S HA -0.131 4.336 4.470 -0.005 0.000 0.318 343 S C -0.079 174.121 174.600 -0.667 0.000 1.181 343 S CA 0.121 57.904 58.200 -0.695 0.000 0.916 343 S CB -1.526 60.970 63.200 -1.174 0.000 0.966 343 S HN 0.413 nan 8.310 nan 0.000 0.550 344 I N 2.684 123.013 120.570 -0.402 0.000 2.818 344 I HA 0.058 4.225 4.170 -0.005 0.000 0.285 344 I C 0.897 176.843 176.117 -0.284 0.000 1.160 344 I CA 0.567 61.695 61.300 -0.285 0.000 1.370 344 I CB -1.240 36.655 38.000 -0.175 0.000 1.440 344 I HN 0.405 nan 8.210 nan 0.000 0.555 345 I N 3.857 124.250 120.570 -0.295 0.000 2.924 345 I HA 0.675 4.842 4.170 -0.005 0.000 0.316 345 I C 0.680 176.734 176.117 -0.106 0.000 1.014 345 I CA -0.720 60.439 61.300 -0.235 0.000 1.106 345 I CB 1.672 39.494 38.000 -0.296 0.000 1.311 345 I HN 0.491 nan 8.210 nan 0.000 0.502 346 T N -0.926 113.553 114.554 -0.124 0.000 2.912 346 T HA 0.346 4.693 4.350 -0.005 0.000 0.280 346 T C 0.940 175.369 174.700 -0.451 0.000 0.989 346 T CA -0.596 61.381 62.100 -0.206 0.000 0.995 346 T CB 1.703 70.487 68.868 -0.140 0.000 1.077 346 T HN 0.877 nan 8.240 nan 0.000 0.531 347 R N 0.519 120.515 120.500 -0.840 0.000 2.113 347 R HA -0.204 4.133 4.340 -0.005 0.000 0.244 347 R C 2.076 178.221 176.300 -0.258 0.000 1.142 347 R CA 1.911 57.393 56.100 -1.030 0.000 0.953 347 R CB -0.379 29.567 30.300 -0.591 0.000 0.860 347 R HN 0.581 nan 8.270 nan 0.000 0.438 348 K N 0.814 121.135 120.400 -0.131 0.000 2.097 348 K HA -0.115 4.202 4.320 -0.005 0.000 0.205 348 K C 1.733 178.358 176.600 0.041 0.000 1.050 348 K CA 1.979 58.262 56.287 -0.008 0.000 0.938 348 K CB -0.057 32.438 32.500 -0.009 0.000 0.718 348 K HN 0.383 nan 8.250 nan 0.000 0.442 349 E N -0.870 119.343 120.200 0.021 0.000 2.051 349 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 349 E C 1.799 178.510 176.600 0.186 0.000 0.991 349 E CA 1.389 57.835 56.400 0.078 0.000 0.799 349 E CB -0.307 29.407 29.700 0.022 0.000 0.748 349 E HN 0.332 nan 8.360 nan 0.000 0.449 350 F N 2.043 122.022 119.950 0.047 0.000 2.091 350 F HA -0.317 4.207 4.527 -0.005 0.000 0.299 350 F C 2.212 178.120 175.800 0.180 0.000 1.103 350 F CA 1.901 60.009 58.000 0.179 0.000 1.228 350 F CB -0.081 39.049 39.000 0.216 0.000 0.984 350 F HN -0.014 nan 8.300 nan 0.000 0.477 351 Q N -0.303 119.678 119.800 0.301 0.000 2.124 351 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 351 Q C 2.076 178.127 176.000 0.085 0.000 0.977 351 Q CA 1.494 57.404 55.803 0.178 0.000 0.850 351 Q CB -0.291 28.566 28.738 0.198 0.000 0.901 351 Q HN 0.412 nan 8.270 nan 0.000 0.429 352 E N 0.228 120.484 120.200 0.094 0.000 2.110 352 E HA -0.127 4.220 4.350 -0.005 0.000 0.193 352 E C 2.115 178.765 176.600 0.084 0.000 0.988 352 E CA 1.228 57.676 56.400 0.081 0.000 0.804 352 E CB -0.521 29.229 29.700 0.082 0.000 0.745 352 E HN 0.491 nan 8.360 nan 0.000 0.458 353 G N 1.259 110.122 108.800 0.104 0.000 2.442 353 G HA2 -0.232 3.724 3.960 -0.005 0.000 0.219 353 G HA3 -0.232 3.724 3.960 -0.005 0.000 0.219 353 G C 1.731 176.740 174.900 0.182 0.000 1.141 353 G CA 0.630 45.825 45.100 0.158 0.000 0.763 353 G HN 0.200 nan 8.290 nan 0.000 0.554 354 L N -0.221 121.036 121.223 0.057 0.000 2.083 354 L HA -0.061 4.276 4.340 -0.005 0.000 0.209 354 L C 2.968 179.993 176.870 0.257 0.000 1.083 354 L CA 1.283 56.237 54.840 0.191 0.000 0.752 354 L CB -0.344 41.727 42.059 0.021 0.000 0.899 354 L HN 0.201 nan 8.230 nan 0.000 0.433 355 K N -0.067 120.407 120.400 0.124 0.000 2.063 355 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 355 K C 2.046 178.648 176.600 0.004 0.000 1.048 355 K CA 1.150 57.477 56.287 0.067 0.000 0.928 355 K CB -0.094 32.427 32.500 0.035 0.000 0.713 355 K HN 0.131 nan 8.250 nan 0.000 0.442 356 I N 0.179 120.731 120.570 -0.030 0.000 2.163 356 I HA -0.232 3.935 4.170 -0.005 0.000 0.243 356 I C 1.997 177.905 176.117 -0.348 0.000 1.085 356 I CA 1.703 62.875 61.300 -0.213 0.000 1.347 356 I CB -0.901 36.912 38.000 -0.311 0.000 1.044 356 I HN 0.049 nan 8.210 nan 0.000 0.408 357 F N -0.931 118.966 119.950 -0.089 0.000 2.664 357 F HA 0.047 4.571 4.527 -0.005 0.000 0.296 357 F C 0.932 176.396 175.800 -0.559 0.000 1.125 357 F CA 0.388 58.192 58.000 -0.327 0.000 1.444 357 F CB -0.108 38.647 39.000 -0.407 0.000 1.114 357 F HN -0.136 nan 8.300 nan 0.000 0.576 358 F N -0.795 119.212 119.950 0.095 0.000 2.577 358 F HA 0.347 4.871 4.527 -0.005 0.000 0.342 358 F C -1.714 174.071 175.800 -0.025 0.000 1.479 358 F CA -2.222 55.825 58.000 0.078 0.000 1.110 358 F CB -0.113 38.956 39.000 0.115 0.000 1.306 358 F HN -0.217 nan 8.300 nan 0.000 0.554 359 P HA -0.227 nan 4.420 nan 0.000 0.227 359 P C 0.626 177.667 177.300 -0.431 0.000 1.141 359 P CA 2.293 65.134 63.100 -0.430 0.000 0.964 359 P CB 0.195 31.566 31.700 -0.548 0.000 0.784 360 G N -3.317 105.390 108.800 -0.157 0.000 2.880 360 G HA2 0.368 4.325 3.960 -0.005 0.000 0.303 360 G HA3 0.368 4.325 3.960 -0.005 0.000 0.303 360 G C -1.053 173.902 174.900 0.091 0.000 2.853 360 G CA -0.384 44.709 45.100 -0.012 0.000 0.748 360 G HN 0.061 nan 8.290 nan 0.000 0.349 361 V N -0.009 119.968 119.914 0.105 0.000 5.574 361 V HA -0.256 3.861 4.120 -0.005 0.000 0.296 361 V C 1.346 177.488 176.094 0.080 0.000 0.678 361 V CA 0.605 62.969 62.300 0.108 0.000 1.093 361 V CB -2.556 29.405 31.823 0.230 0.000 1.279 361 V HN 2.111 nan 8.190 nan 0.000 0.446 362 S N 0.674 116.414 115.700 0.068 0.000 2.549 362 S HA 0.120 4.587 4.470 -0.005 0.000 0.278 362 S C 1.040 175.706 174.600 0.110 0.000 1.344 362 S CA 0.576 58.833 58.200 0.096 0.000 1.025 362 S CB 1.125 64.402 63.200 0.129 0.000 0.851 362 S HN 0.823 nan 8.310 nan 0.000 0.530 363 E N 0.787 121.060 120.200 0.121 0.000 2.130 363 E HA -0.129 4.218 4.350 -0.005 0.000 0.196 363 E C 1.357 178.052 176.600 0.159 0.000 0.998 363 E CA 1.724 58.199 56.400 0.126 0.000 0.806 363 E CB -0.407 29.365 29.700 0.120 0.000 0.738 363 E HN 0.779 nan 8.360 nan 0.000 0.459 364 F N -0.220 119.772 119.950 0.069 0.000 2.084 364 F HA -0.061 4.463 4.527 -0.005 0.000 0.296 364 F C 2.109 177.991 175.800 0.137 0.000 1.111 364 F CA 1.774 59.828 58.000 0.090 0.000 1.224 364 F CB -0.679 38.365 39.000 0.073 0.000 0.991 364 F HN 0.101 nan 8.300 nan 0.000 0.471 365 G N 0.947 109.717 108.800 -0.049 0.000 2.574 365 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.220 365 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.220 365 G C 1.670 176.579 174.900 0.015 0.000 1.173 365 G CA 1.415 46.456 45.100 -0.098 0.000 0.772 365 G HN 0.404 nan 8.290 nan 0.000 0.585 366 K N 0.038 120.458 120.400 0.033 0.000 2.097 366 K HA -0.003 4.314 4.320 -0.005 0.000 0.205 366 K C 2.354 178.985 176.600 0.053 0.000 1.050 366 K CA 0.879 57.182 56.287 0.026 0.000 0.938 366 K CB -0.107 32.427 32.500 0.056 0.000 0.718 366 K HN 0.217 nan 8.250 nan 0.000 0.442 367 E N 0.959 121.185 120.200 0.043 0.000 2.110 367 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 367 E C 2.186 178.826 176.600 0.066 0.000 0.988 367 E CA 1.471 57.911 56.400 0.068 0.000 0.804 367 E CB -0.019 29.718 29.700 0.062 0.000 0.745 367 E HN 0.309 nan 8.360 nan 0.000 0.458 368 S N 0.506 116.203 115.700 -0.005 0.000 2.383 368 S HA -0.109 4.358 4.470 -0.005 0.000 0.227 368 S C 2.175 176.919 174.600 0.241 0.000 1.026 368 S CA 0.761 59.056 58.200 0.159 0.000 0.981 368 S CB -0.490 62.838 63.200 0.213 0.000 0.818 368 S HN 0.184 nan 8.310 nan 0.000 0.472 369 I N 1.253 121.926 120.570 0.171 0.000 2.142 369 I HA -0.139 4.028 4.170 -0.005 0.000 0.240 369 I C 2.614 178.814 176.117 0.138 0.000 1.078 369 I CA 1.426 62.737 61.300 0.018 0.000 1.343 369 I CB -0.527 37.429 38.000 -0.073 0.000 1.046 369 I HN 0.301 nan 8.210 nan 0.000 0.405 370 L N 0.406 121.764 121.223 0.224 0.000 1.990 370 L HA -0.287 4.050 4.340 -0.005 0.000 0.213 370 L C 2.524 179.425 176.870 0.052 0.000 1.072 370 L CA 1.831 56.843 54.840 0.286 0.000 0.755 370 L CB -0.512 41.740 42.059 0.321 0.000 0.889 370 L HN 0.146 nan 8.230 nan 0.000 0.432 371 F N -0.190 119.684 119.950 -0.126 0.000 2.091 371 F HA -0.330 4.194 4.527 -0.005 0.000 0.299 371 F C 2.271 177.795 175.800 -0.459 0.000 1.103 371 F CA 2.240 60.059 58.000 -0.302 0.000 1.228 371 F CB -0.242 38.550 39.000 -0.347 0.000 0.984 371 F HN 0.236 nan 8.300 nan 0.000 0.477 372 H N -2.707 116.135 119.070 -0.380 0.000 2.462 372 H HA -0.073 4.480 4.556 -0.005 0.000 0.292 372 H C 1.046 175.976 175.328 -0.664 0.000 1.049 372 H CA 1.914 57.554 56.048 -0.679 0.000 1.334 372 H CB -0.185 28.928 29.762 -1.082 0.000 1.404 372 H HN 0.353 nan 8.280 nan 0.000 0.544 373 Y N -0.431 119.661 120.300 -0.347 0.000 2.458 373 Y HA 0.078 4.626 4.550 -0.005 0.000 0.256 373 Y C 1.164 176.719 175.900 -0.575 0.000 1.159 373 Y CA 0.516 58.454 58.100 -0.270 0.000 1.261 373 Y CB 0.834 39.312 38.460 0.030 0.000 1.119 373 Y HN 0.165 nan 8.280 nan 0.000 0.524 374 T N -4.564 109.526 114.554 -0.774 0.000 3.288 374 T HA 0.113 4.460 4.350 -0.005 0.000 0.293 374 T C -0.239 173.441 174.700 -1.700 0.000 1.008 374 T CA -0.424 60.699 62.100 -1.628 0.000 0.929 374 T CB -0.285 67.900 68.868 -1.138 0.000 1.152 374 T HN -0.006 nan 8.240 nan 0.000 0.517 375 D N 2.010 121.747 120.400 -1.105 0.000 2.508 375 D HA 0.245 4.881 4.640 -0.005 0.000 0.224 375 D C -0.216 175.732 176.300 -0.587 0.000 1.171 375 D CA -0.588 52.918 54.000 -0.823 0.000 1.006 375 D CB -0.197 40.219 40.800 -0.641 0.000 1.073 375 D HN 0.482 nan 8.370 nan 0.000 0.513 376 W N 2.253 123.421 121.300 -0.220 0.000 2.126 376 W HA 0.273 4.930 4.660 -0.005 0.000 0.346 376 W C 0.659 177.099 176.519 -0.132 0.000 1.279 376 W CA -1.101 56.136 57.345 -0.181 0.000 1.259 376 W CB 0.625 29.971 29.460 -0.190 0.000 1.133 376 W HN 0.164 nan 8.180 nan 0.000 0.592 377 V N -0.194 119.825 119.914 0.174 0.000 2.405 377 V HA 0.417 4.534 4.120 -0.005 0.000 0.253 377 V C -1.258 174.869 176.094 0.056 0.000 0.963 377 V CA -0.426 61.919 62.300 0.074 0.000 1.003 377 V CB -0.081 31.761 31.823 0.031 0.000 1.251 377 V HN 0.629 nan 8.190 nan 0.000 0.520 378 D N 1.151 121.577 120.400 0.045 0.000 2.636 378 D HA 0.374 5.011 4.640 -0.005 0.000 0.275 378 D C 0.621 176.938 176.300 0.029 0.000 1.130 378 D CA 0.074 54.122 54.000 0.081 0.000 1.031 378 D CB 2.042 42.871 40.800 0.049 0.000 1.451 378 D HN 0.393 nan 8.370 nan 0.000 0.505 379 D N 0.336 120.790 120.400 0.089 0.000 2.417 379 D HA -0.171 4.466 4.640 -0.005 0.000 0.240 379 D C 0.798 177.019 176.300 -0.131 0.000 1.062 379 D CA 0.932 54.941 54.000 0.014 0.000 0.959 379 D CB 0.192 41.097 40.800 0.175 0.000 0.877 379 D HN 0.300 nan 8.370 nan 0.000 0.528 380 Q N 0.585 120.315 119.800 -0.116 0.000 1.937 380 Q HA 0.006 4.343 4.340 -0.005 0.000 0.198 380 Q C 0.645 176.555 176.000 -0.149 0.000 0.977 380 Q CA 0.231 55.973 55.803 -0.101 0.000 0.836 380 Q CB -0.243 28.458 28.738 -0.062 0.000 0.899 380 Q HN 0.317 nan 8.270 nan 0.000 0.437 381 R N 2.513 122.913 120.500 -0.167 0.000 3.411 381 R HA -0.132 4.205 4.340 -0.005 0.000 0.241 381 R C -1.713 174.436 176.300 -0.251 0.000 0.689 381 R CA -0.121 55.862 56.100 -0.196 0.000 1.022 381 R CB -0.448 29.720 30.300 -0.220 0.000 0.958 381 R HN 0.277 nan 8.270 nan 0.000 0.361 382 P HA -0.129 nan 4.420 nan 0.000 0.223 382 P C 0.625 177.828 177.300 -0.161 0.000 1.151 382 P CA 1.075 64.084 63.100 -0.151 0.000 0.787 382 P CB 0.191 31.831 31.700 -0.099 0.000 0.788 383 E N -1.008 119.096 120.200 -0.160 0.000 2.445 383 E HA -0.002 4.345 4.350 -0.005 0.000 0.189 383 E C 0.945 177.443 176.600 -0.170 0.000 1.069 383 E CA 0.003 56.327 56.400 -0.127 0.000 0.871 383 E CB -0.936 28.727 29.700 -0.062 0.000 0.991 383 E HN 0.098 nan 8.360 nan 0.000 0.481 384 N N 1.294 119.763 118.700 -0.384 0.000 2.018 384 N HA -0.180 4.557 4.740 -0.005 0.000 0.196 384 N C 1.348 176.520 175.510 -0.564 0.000 1.043 384 N CA 1.432 54.004 53.050 -0.796 0.000 0.856 384 N CB -0.576 36.866 38.487 -1.742 0.000 1.042 384 N HN 0.284 nan 8.380 nan 0.000 0.423 385 Y N 1.002 121.112 120.300 -0.315 0.000 2.242 385 Y HA 0.020 4.567 4.550 -0.005 0.000 0.291 385 Y C 2.593 178.644 175.900 0.251 0.000 1.137 385 Y CA 0.928 59.044 58.100 0.026 0.000 1.181 385 Y CB -0.232 38.258 38.460 0.049 0.000 0.989 385 Y HN 0.052 nan 8.280 nan 0.000 0.527 386 R N 0.928 121.578 120.500 0.250 0.000 2.083 386 R HA -0.199 4.138 4.340 -0.005 0.000 0.237 386 R C 1.835 178.348 176.300 0.356 0.000 1.137 386 R CA 2.083 58.337 56.100 0.255 0.000 0.951 386 R CB -0.195 30.064 30.300 -0.068 0.000 0.851 386 R HN 0.434 nan 8.270 nan 0.000 0.434 387 E N -0.122 120.224 120.200 0.243 0.000 2.110 387 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 387 E C 1.951 178.753 176.600 0.336 0.000 0.988 387 E CA 1.100 57.662 56.400 0.270 0.000 0.804 387 E CB -0.106 29.707 29.700 0.188 0.000 0.745 387 E HN 0.471 nan 8.360 nan 0.000 0.458 388 A N 1.386 124.444 122.820 0.397 0.000 1.898 388 A HA -0.140 4.177 4.320 -0.005 0.000 0.216 388 A C 2.172 180.070 177.584 0.525 0.000 1.181 388 A CA 0.864 53.203 52.037 0.504 0.000 0.620 388 A CB -0.443 18.868 19.000 0.519 0.000 0.819 388 A HN 0.183 nan 8.150 nan 0.000 0.442 389 L N 0.087 121.682 121.223 0.620 0.000 2.093 389 L HA 0.003 4.340 4.340 -0.005 0.000 0.208 389 L C 2.388 179.304 176.870 0.077 0.000 1.085 389 L CA 2.050 57.084 54.840 0.324 0.000 0.755 389 L CB -0.943 41.304 42.059 0.313 0.000 0.904 389 L HN 0.316 nan 8.230 nan 0.000 0.435 390 G N -1.328 107.573 108.800 0.168 0.000 2.402 390 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.216 390 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.216 390 G C 1.305 176.263 174.900 0.096 0.000 1.162 390 G CA 0.757 45.922 45.100 0.108 0.000 0.777 390 G HN 0.386 nan 8.290 nan 0.000 0.539 391 D N 0.324 120.827 120.400 0.170 0.000 2.117 391 D HA -0.084 4.553 4.640 -0.005 0.000 0.198 391 D C 2.801 179.133 176.300 0.053 0.000 0.982 391 D CA 0.671 54.794 54.000 0.204 0.000 0.828 391 D CB -0.345 40.681 40.800 0.376 0.000 0.967 391 D HN 0.161 nan 8.370 nan 0.000 0.464 392 V N 1.094 120.882 119.914 -0.211 0.000 2.252 392 V HA -0.255 3.862 4.120 -0.005 0.000 0.249 392 V C 2.725 178.695 176.094 -0.206 0.000 1.056 392 V CA 1.351 63.435 62.300 -0.360 0.000 1.022 392 V CB -0.556 31.101 31.823 -0.277 0.000 0.641 392 V HN 0.056 nan 8.190 nan 0.000 0.445 393 V N 0.481 120.257 119.914 -0.230 0.000 2.358 393 V HA -0.150 3.967 4.120 -0.005 0.000 0.246 393 V C 2.548 178.546 176.094 -0.160 0.000 1.047 393 V CA 2.140 64.238 62.300 -0.336 0.000 1.035 393 V CB -1.265 30.176 31.823 -0.636 0.000 0.658 393 V HN 0.629 nan 8.190 nan 0.000 0.452 394 G N -0.486 108.308 108.800 -0.010 0.000 2.394 394 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.215 394 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.215 394 G C 1.229 176.192 174.900 0.105 0.000 1.165 394 G CA 0.864 46.058 45.100 0.156 0.000 0.784 394 G HN 0.488 nan 8.290 nan 0.000 0.535 395 D N -0.435 119.994 120.400 0.049 0.000 2.097 395 D HA -0.119 4.518 4.640 -0.005 0.000 0.195 395 D C 1.968 178.085 176.300 -0.306 0.000 0.989 395 D CA 0.813 54.834 54.000 0.035 0.000 0.827 395 D CB -0.381 40.603 40.800 0.308 0.000 0.966 395 D HN 0.320 nan 8.370 nan 0.000 0.456 396 Y N 1.847 121.581 120.300 -0.945 0.000 2.145 396 Y HA -0.117 4.429 4.550 -0.005 0.000 0.286 396 Y C 1.828 177.360 175.900 -0.614 0.000 1.145 396 Y CA 1.435 58.808 58.100 -1.212 0.000 1.148 396 Y CB -0.311 37.237 38.460 -1.521 0.000 0.981 396 Y HN -0.087 nan 8.280 nan 0.000 0.507 397 N N -1.270 117.068 118.700 -0.604 0.000 2.333 397 N HA -0.051 4.686 4.740 -0.005 0.000 0.178 397 N C 1.120 176.136 175.510 -0.823 0.000 1.018 397 N CA 1.409 53.966 53.050 -0.821 0.000 0.882 397 N CB -0.045 37.898 38.487 -0.908 0.000 0.984 397 N HN 0.380 nan 8.380 nan 0.000 0.434 398 F N -0.180 119.724 119.950 -0.078 0.000 2.347 398 F HA 0.343 4.867 4.527 -0.006 0.000 0.266 398 F C 2.083 177.896 175.800 0.020 0.000 0.884 398 F CA -0.380 57.638 58.000 0.030 0.000 1.123 398 F CB 0.022 39.074 39.000 0.087 0.000 1.098 398 F HN -0.204 nan 8.300 nan 0.000 0.803 399 I N -0.018 120.693 120.570 0.235 0.000 2.133 399 I HA -0.277 3.890 4.170 -0.005 0.000 0.238 399 I C 2.126 178.325 176.117 0.138 0.000 1.074 399 I CA 1.329 62.761 61.300 0.221 0.000 1.342 399 I CB -0.538 37.606 38.000 0.240 0.000 1.053 399 I HN 0.288 nan 8.210 nan 0.000 0.404 400 c N 0.946 119.603 118.600 0.095 0.000 2.425 400 c HA -0.049 4.518 4.570 -0.005 0.000 0.277 400 c C 0.231 174.340 174.090 0.032 0.000 1.280 400 c CA 0.694 57.079 56.329 0.093 0.000 1.744 400 c CB -1.971 40.647 42.510 0.179 0.000 1.989 400 c HN 0.368 nan 8.230 nan 0.000 0.491 401 P HA -0.039 nan 4.420 nan 0.000 0.217 401 P C 1.631 178.897 177.300 -0.057 0.000 1.150 401 P CA 2.185 65.214 63.100 -0.118 0.000 0.832 401 P CB -0.160 31.368 31.700 -0.287 0.000 0.787 402 A N -0.463 122.366 122.820 0.015 0.000 1.877 402 A HA -0.165 4.152 4.320 -0.005 0.000 0.216 402 A C 2.187 179.876 177.584 0.175 0.000 1.186 402 A CA 1.447 53.548 52.037 0.107 0.000 0.620 402 A CB -1.676 17.437 19.000 0.189 0.000 0.822 402 A HN 0.102 nan 8.150 nan 0.000 0.443 403 L N -0.933 120.330 121.223 0.067 0.000 2.046 403 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 403 L C 2.658 179.505 176.870 -0.038 0.000 1.077 403 L CA 1.808 56.555 54.840 -0.154 0.000 0.747 403 L CB -0.403 41.544 42.059 -0.187 0.000 0.896 403 L HN 0.517 nan 8.230 nan 0.000 0.432 404 E N 0.127 120.342 120.200 0.026 0.000 2.107 404 E HA -0.248 4.099 4.350 -0.005 0.000 0.191 404 E C 1.982 178.606 176.600 0.040 0.000 0.982 404 E CA 1.050 57.476 56.400 0.044 0.000 0.809 404 E CB -0.274 29.450 29.700 0.040 0.000 0.756 404 E HN 0.347 nan 8.360 nan 0.000 0.459 405 F N 0.700 120.585 119.950 -0.108 0.000 2.095 405 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 405 F C 2.066 177.841 175.800 -0.041 0.000 1.104 405 F CA 2.126 60.048 58.000 -0.129 0.000 1.232 405 F CB -0.632 38.225 39.000 -0.238 0.000 0.987 405 F HN 0.012 nan 8.300 nan 0.000 0.475 406 T N 0.300 114.868 114.554 0.024 0.000 2.777 406 T HA -0.186 4.161 4.350 -0.005 0.000 0.266 406 T C 1.955 176.642 174.700 -0.021 0.000 1.040 406 T CA 1.495 63.534 62.100 -0.102 0.000 1.141 406 T CB -0.294 68.355 68.868 -0.365 0.000 0.868 406 T HN 0.226 nan 8.240 nan 0.000 0.444 407 K N 1.035 121.485 120.400 0.084 0.000 2.009 407 K HA -0.147 4.170 4.320 -0.005 0.000 0.210 407 K C 2.243 178.939 176.600 0.159 0.000 1.049 407 K CA 1.213 57.671 56.287 0.284 0.000 0.929 407 K CB 0.046 32.688 32.500 0.236 0.000 0.714 407 K HN 0.044 nan 8.250 nan 0.000 0.440 408 K N -0.071 120.370 120.400 0.067 0.000 2.097 408 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 408 K C 2.043 178.723 176.600 0.134 0.000 1.050 408 K CA 1.090 57.433 56.287 0.094 0.000 0.938 408 K CB -0.376 32.158 32.500 0.057 0.000 0.718 408 K HN 0.221 nan 8.250 nan 0.000 0.442 409 F N 2.409 122.199 119.950 -0.267 0.000 2.146 409 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 409 F C 2.510 178.386 175.800 0.126 0.000 1.096 409 F CA 1.760 59.573 58.000 -0.311 0.000 1.275 409 F CB -0.168 38.377 39.000 -0.757 0.000 1.008 409 F HN 0.063 nan 8.300 nan 0.000 0.480 410 S N -0.687 115.194 115.700 0.302 0.000 2.453 410 S HA -0.172 4.295 4.470 -0.005 0.000 0.231 410 S C 1.674 176.369 174.600 0.158 0.000 1.005 410 S CA 1.138 59.502 58.200 0.274 0.000 0.949 410 S CB -0.694 62.692 63.200 0.310 0.000 0.774 410 S HN 0.571 nan 8.310 nan 0.000 0.510 411 E N -0.133 120.139 120.200 0.121 0.000 2.401 411 E HA -0.064 4.283 4.350 -0.005 0.000 0.199 411 E C 0.292 176.750 176.600 -0.237 0.000 1.023 411 E CA 0.867 57.228 56.400 -0.065 0.000 0.859 411 E CB -0.131 29.494 29.700 -0.125 0.000 0.780 411 E HN 0.796 nan 8.360 nan 0.000 0.523 412 W N -0.401 120.899 121.300 -0.000 0.000 3.330 412 W HA 0.288 4.948 4.660 0.001 0.000 0.348 412 W C 1.131 177.611 176.519 -0.065 0.000 1.205 412 W CA 0.456 57.766 57.345 -0.058 0.000 1.841 412 W CB 0.892 30.275 29.460 -0.130 0.000 1.084 412 W HN 0.076 nan 8.180 nan 0.000 0.665 413 G N 0.339 109.198 108.800 0.097 0.000 2.179 413 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.220 413 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.220 413 G C -0.104 174.854 174.900 0.098 0.000 0.990 413 G CA -0.585 44.557 45.100 0.070 0.000 0.646 413 G HN 0.283 nan 8.290 nan 0.000 0.517 414 N N 0.751 119.536 118.700 0.141 0.000 2.456 414 N HA 0.506 5.243 4.740 -0.005 0.000 0.296 414 N C -0.235 175.392 175.510 0.195 0.000 1.102 414 N CA -0.788 52.381 53.050 0.199 0.000 0.924 414 N CB 0.495 39.175 38.487 0.321 0.000 1.186 414 N HN 0.114 nan 8.380 nan 0.000 0.492 415 N N 1.046 119.835 118.700 0.148 0.000 2.454 415 N HA 0.251 4.988 4.740 -0.005 0.000 0.260 415 N C -0.993 174.513 175.510 -0.007 0.000 1.218 415 N CA 0.195 53.250 53.050 0.009 0.000 0.904 415 N CB 0.546 39.072 38.487 0.066 0.000 1.065 415 N HN 0.551 nan 8.380 nan 0.000 0.462 416 A N 2.139 124.810 122.820 -0.248 0.000 2.475 416 A HA 0.775 5.092 4.320 -0.005 0.000 0.301 416 A C -1.374 175.900 177.584 -0.516 0.000 1.059 416 A CA -0.634 51.314 52.037 -0.149 0.000 0.710 416 A CB 0.864 19.915 19.000 0.085 0.000 1.288 416 A HN 0.459 nan 8.150 nan 0.000 0.408 417 F N 0.640 120.550 119.950 -0.066 0.000 2.507 417 F HA 0.669 5.194 4.527 -0.003 0.000 0.325 417 F C -0.637 175.248 175.800 0.143 0.000 1.116 417 F CA -0.554 57.351 58.000 -0.158 0.000 0.930 417 F CB 2.061 40.458 39.000 -1.005 0.000 1.146 417 F HN 0.524 nan 8.300 nan 0.000 0.447 418 F N 4.331 124.678 119.950 0.662 0.000 2.507 418 F HA 0.586 5.110 4.527 -0.005 0.000 0.325 418 F C -1.098 175.189 175.800 0.810 0.000 1.116 418 F CA -1.312 56.986 58.000 0.496 0.000 0.930 418 F CB 1.096 40.192 39.000 0.160 0.000 1.146 418 F HN 0.441 nan 8.300 nan 0.000 0.447 419 Y N 3.934 124.416 120.300 0.304 0.000 2.524 419 Y HA 0.668 5.215 4.550 -0.005 0.000 0.344 419 Y C -2.093 174.056 175.900 0.415 0.000 1.012 419 Y CA -1.767 56.569 58.100 0.392 0.000 1.068 419 Y CB 1.129 39.764 38.460 0.293 0.000 1.249 419 Y HN 0.573 nan 8.280 nan 0.000 0.468 420 Y N 4.159 124.799 120.300 0.568 0.000 2.338 420 Y HA 0.430 4.978 4.550 -0.004 0.000 0.328 420 Y C -1.877 174.315 175.900 0.487 0.000 0.965 420 Y CA -2.426 55.952 58.100 0.462 0.000 1.208 420 Y CB 0.819 39.552 38.460 0.454 0.000 1.132 420 Y HN 0.749 nan 8.280 nan 0.000 0.469 421 F N 6.958 126.966 119.950 0.097 0.000 2.404 421 F HA 0.323 4.846 4.527 -0.006 0.000 0.358 421 F C 0.345 176.010 175.800 -0.225 0.000 1.120 421 F CA -0.231 57.772 58.000 0.005 0.000 1.144 421 F CB 0.763 39.823 39.000 0.099 0.000 1.133 421 F HN 0.664 nan 8.300 nan 0.000 0.495 422 E N 3.367 123.195 120.200 -0.621 0.000 2.887 422 E HA 0.087 4.434 4.350 -0.005 0.000 0.206 422 E C -0.891 175.409 176.600 -0.501 0.000 0.983 422 E CA -0.448 55.669 56.400 -0.471 0.000 1.141 422 E CB -0.065 29.498 29.700 -0.228 0.000 1.061 422 E HN 0.631 nan 8.360 nan 0.000 0.468 423 H N 1.571 120.004 119.070 -1.061 0.000 2.519 423 H HA 0.312 4.865 4.556 -0.005 0.000 0.316 423 H C -0.667 174.402 175.328 -0.432 0.000 1.065 423 H CA -0.736 54.878 56.048 -0.724 0.000 1.264 423 H CB 0.998 30.244 29.762 -0.860 0.000 1.413 423 H HN 0.011 nan 8.280 nan 0.000 0.465 424 R N 4.397 124.438 120.500 -0.764 0.000 2.248 424 R HA 0.155 4.492 4.340 -0.005 0.000 0.328 424 R C -0.304 175.639 176.300 -0.595 0.000 1.067 424 R CA -0.252 55.550 56.100 -0.498 0.000 0.924 424 R CB 0.329 30.458 30.300 -0.285 0.000 1.013 424 R HN 0.703 nan 8.270 nan 0.000 0.454 425 S N 2.446 118.079 115.700 -0.112 0.000 2.558 425 S HA -0.075 4.392 4.470 -0.005 0.000 0.293 425 S C 1.383 176.061 174.600 0.131 0.000 1.292 425 S CA 0.244 58.604 58.200 0.266 0.000 1.063 425 S CB 0.688 64.171 63.200 0.472 0.000 0.831 425 S HN 0.791 nan 8.310 nan 0.000 0.499 426 S N 4.036 119.875 115.700 0.232 0.000 2.474 426 S HA -0.029 4.438 4.470 -0.005 0.000 0.235 426 S C 1.033 175.644 174.600 0.018 0.000 0.997 426 S CA 0.722 58.984 58.200 0.103 0.000 0.949 426 S CB -0.289 62.990 63.200 0.132 0.000 0.766 426 S HN 0.843 nan 8.310 nan 0.000 0.517 427 K N 0.729 121.127 120.400 -0.002 0.000 2.372 427 K HA 0.333 4.650 4.320 -0.005 0.000 0.200 427 K C -0.028 176.547 176.600 -0.041 0.000 1.022 427 K CA -0.376 55.864 56.287 -0.079 0.000 1.125 427 K CB 0.128 32.493 32.500 -0.225 0.000 0.855 427 K HN 0.280 nan 8.250 nan 0.000 0.524 428 L N 4.128 125.339 121.223 -0.021 0.000 2.601 428 L HA -0.006 4.331 4.340 -0.005 0.000 0.277 428 L C -1.271 175.558 176.870 -0.069 0.000 1.219 428 L CA -0.161 54.636 54.840 -0.072 0.000 0.915 428 L CB 0.646 42.637 42.059 -0.113 0.000 1.160 428 L HN 0.056 nan 8.230 nan 0.000 0.494 429 P HA -0.066 nan 4.420 nan 0.000 0.236 429 P C -0.127 177.136 177.300 -0.060 0.000 1.177 429 P CA 0.494 63.499 63.100 -0.158 0.000 0.773 429 P CB 0.175 31.617 31.700 -0.431 0.000 0.878 430 W N 2.462 123.741 121.300 -0.034 0.000 2.215 430 W HA 0.288 4.945 4.660 -0.005 0.000 0.342 430 W C -1.577 174.840 176.519 -0.170 0.000 1.237 430 W CA -1.928 55.382 57.345 -0.058 0.000 1.283 430 W CB -0.552 28.785 29.460 -0.204 0.000 1.131 430 W HN -0.132 nan 8.180 nan 0.000 0.606 431 P HA 0.026 nan 4.420 nan 0.000 0.274 431 P C 0.328 177.539 177.300 -0.150 0.000 1.256 431 P CA 0.061 63.120 63.100 -0.069 0.000 0.795 431 P CB 0.940 32.618 31.700 -0.036 0.000 1.038 432 E N 0.480 120.661 120.200 -0.032 0.000 2.077 432 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 432 E C 1.872 178.490 176.600 0.031 0.000 0.989 432 E CA 1.449 57.849 56.400 -0.001 0.000 0.800 432 E CB -0.443 29.291 29.700 0.056 0.000 0.746 432 E HN 0.698 nan 8.360 nan 0.000 0.452 433 W N 0.332 121.664 121.300 0.053 0.000 2.387 433 W HA -0.104 4.553 4.660 -0.005 0.000 0.272 433 W C 1.397 177.960 176.519 0.073 0.000 1.224 433 W CA 0.461 57.845 57.345 0.065 0.000 1.210 433 W CB -0.691 28.818 29.460 0.081 0.000 1.125 433 W HN -0.023 nan 8.180 nan 0.000 0.572 434 M N 1.247 120.518 119.600 -0.549 0.000 2.558 434 M HA 0.165 4.642 4.480 -0.005 0.000 0.255 434 M C 1.690 177.847 176.300 -0.238 0.000 1.113 434 M CA 1.292 56.217 55.300 -0.626 0.000 1.097 434 M CB -0.538 31.507 32.600 -0.925 0.000 1.426 434 M HN 0.152 nan 8.290 nan 0.000 0.488 435 G N 0.711 109.431 108.800 -0.133 0.000 2.574 435 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.286 435 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.286 435 G C -0.197 174.646 174.900 -0.094 0.000 1.212 435 G CA -0.284 44.777 45.100 -0.065 0.000 0.979 435 G HN 0.200 nan 8.290 nan 0.000 0.557 436 V N 1.957 121.837 119.914 -0.057 0.000 2.313 436 V HA 0.427 4.544 4.120 -0.005 0.000 0.252 436 V C 1.092 177.205 176.094 0.031 0.000 1.112 436 V CA 0.368 62.654 62.300 -0.024 0.000 0.984 436 V CB 0.246 32.039 31.823 -0.050 0.000 1.157 436 V HN 0.520 nan 8.190 nan 0.000 0.493 437 M N 2.354 121.965 119.600 0.018 0.000 2.202 437 M HA 0.313 4.790 4.480 -0.005 0.000 0.316 437 M C 0.536 176.903 176.300 0.111 0.000 1.138 437 M CA -0.513 54.788 55.300 0.002 0.000 1.151 437 M CB 0.368 32.889 32.600 -0.132 0.000 1.422 437 M HN 0.638 nan 8.290 nan 0.000 0.471 438 H N 0.171 119.163 119.070 -0.129 0.000 3.070 438 H HA 0.203 4.756 4.556 -0.005 0.000 0.313 438 H C 0.944 176.156 175.328 -0.193 0.000 0.997 438 H CA 1.987 57.891 56.048 -0.239 0.000 1.438 438 H CB 0.203 29.711 29.762 -0.424 0.000 1.455 438 H HN 0.735 nan 8.280 nan 0.000 0.575 439 G N 3.346 111.806 108.800 -0.567 0.000 2.213 439 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.226 439 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.226 439 G C 0.451 175.157 174.900 -0.324 0.000 0.992 439 G CA 0.312 45.064 45.100 -0.580 0.000 0.632 439 G HN 0.639 nan 8.290 nan 0.000 0.511 440 Y N 1.345 121.666 120.300 0.034 0.000 2.571 440 Y HA 0.279 4.826 4.550 -0.005 0.000 0.275 440 Y C 2.190 178.140 175.900 0.082 0.000 1.179 440 Y CA 0.671 58.869 58.100 0.163 0.000 1.242 440 Y CB 0.549 39.135 38.460 0.210 0.000 1.126 440 Y HN 0.449 nan 8.280 nan 0.000 0.524 441 E N 0.279 120.348 120.200 -0.217 0.000 2.400 441 E HA -0.051 4.296 4.350 -0.005 0.000 0.195 441 E C 1.548 178.015 176.600 -0.222 0.000 1.012 441 E CA 0.645 56.567 56.400 -0.798 0.000 0.875 441 E CB -0.265 28.619 29.700 -1.360 0.000 0.859 441 E HN 0.546 nan 8.360 nan 0.000 0.498 442 I N 2.755 123.299 120.570 -0.044 0.000 2.163 442 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 442 I C 2.705 178.871 176.117 0.081 0.000 1.085 442 I CA 2.112 63.457 61.300 0.076 0.000 1.347 442 I CB -0.492 37.617 38.000 0.181 0.000 1.044 442 I HN 0.212 nan 8.210 nan 0.000 0.408 443 E N 0.983 121.208 120.200 0.042 0.000 2.209 443 E HA -0.234 4.113 4.350 -0.005 0.000 0.196 443 E C 2.034 178.495 176.600 -0.230 0.000 0.993 443 E CA 1.432 57.775 56.400 -0.095 0.000 0.819 443 E CB -0.499 29.151 29.700 -0.083 0.000 0.745 443 E HN 0.425 nan 8.360 nan 0.000 0.477 444 F N 1.290 121.136 119.950 -0.173 0.000 2.206 444 F HA -0.065 4.459 4.527 -0.005 0.000 0.298 444 F C 2.429 178.022 175.800 -0.345 0.000 1.090 444 F CA 0.693 58.545 58.000 -0.247 0.000 1.323 444 F CB -0.338 38.570 39.000 -0.153 0.000 1.028 444 F HN -0.133 nan 8.300 nan 0.000 0.492 445 V N -0.919 118.846 119.914 -0.248 0.000 2.407 445 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 445 V C 1.927 177.784 176.094 -0.395 0.000 1.055 445 V CA 1.688 63.679 62.300 -0.515 0.000 1.049 445 V CB -0.714 30.803 31.823 -0.509 0.000 0.662 445 V HN 0.215 nan 8.190 nan 0.000 0.455 446 F N 0.286 120.081 119.950 -0.258 0.000 2.780 446 F HA 0.351 4.875 4.527 -0.005 0.000 0.299 446 F C 1.872 177.559 175.800 -0.188 0.000 1.146 446 F CA 0.930 58.811 58.000 -0.199 0.000 1.428 446 F CB 0.055 38.907 39.000 -0.247 0.000 1.115 446 F HN 0.289 nan 8.300 nan 0.000 0.583 447 G N -0.047 108.639 108.800 -0.190 0.000 2.141 447 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.231 447 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.231 447 G C 1.079 175.589 174.900 -0.649 0.000 0.984 447 G CA 0.281 45.197 45.100 -0.306 0.000 0.660 447 G HN 0.316 nan 8.290 nan 0.000 0.525 448 L N -0.240 120.565 121.223 -0.696 0.000 2.083 448 L HA -0.046 4.291 4.340 -0.005 0.000 0.209 448 L C -0.097 176.325 176.870 -0.747 0.000 1.083 448 L CA 1.904 56.249 54.840 -0.824 0.000 0.752 448 L CB -1.438 40.328 42.059 -0.488 0.000 0.899 448 L HN 0.180 nan 8.230 nan 0.000 0.433 449 P HA -0.083 nan 4.420 nan 0.000 0.234 449 P C 1.760 178.767 177.300 -0.488 0.000 1.167 449 P CA 0.905 63.379 63.100 -1.043 0.000 0.763 449 P CB 0.055 30.978 31.700 -1.296 0.000 0.835 450 L N -0.874 120.096 121.223 -0.423 0.000 2.376 450 L HA -0.031 4.306 4.340 -0.005 0.000 0.219 450 L C 1.183 177.878 176.870 -0.292 0.000 1.133 450 L CA 0.564 55.208 54.840 -0.327 0.000 0.816 450 L CB -0.538 41.373 42.059 -0.247 0.000 0.933 450 L HN -0.007 nan 8.230 nan 0.000 0.449 451 E N 0.608 120.746 120.200 -0.104 0.000 1.996 451 E HA 0.070 4.417 4.350 -0.005 0.000 0.280 451 E C 1.041 177.670 176.600 0.049 0.000 1.092 451 E CA -0.093 56.384 56.400 0.128 0.000 0.862 451 E CB 0.570 30.390 29.700 0.200 0.000 1.066 451 E HN 0.080 nan 8.360 nan 0.000 0.396 452 R N 3.186 123.688 120.500 0.003 0.000 2.105 452 R HA -0.109 4.228 4.340 -0.005 0.000 0.239 452 R C 1.441 177.766 176.300 0.042 0.000 1.135 452 R CA 1.300 57.405 56.100 0.009 0.000 0.967 452 R CB -0.121 30.166 30.300 -0.022 0.000 0.861 452 R HN 0.483 nan 8.270 nan 0.000 0.442 453 R N 0.722 121.260 120.500 0.064 0.000 2.371 453 R HA -0.130 4.207 4.340 -0.005 0.000 0.226 453 R C 0.437 176.759 176.300 0.036 0.000 1.132 453 R CA 0.970 57.101 56.100 0.052 0.000 1.027 453 R CB -0.186 30.156 30.300 0.071 0.000 0.848 453 R HN 0.257 nan 8.270 nan 0.000 0.479 454 D N -0.265 120.169 120.400 0.056 0.000 2.349 454 D HA 0.004 4.641 4.640 -0.005 0.000 0.214 454 D C 0.114 176.376 176.300 -0.064 0.000 1.063 454 D CA 0.054 54.073 54.000 0.031 0.000 0.847 454 D CB 0.365 41.246 40.800 0.137 0.000 0.933 454 D HN -0.117 nan 8.370 nan 0.000 0.513 455 Q N -1.632 118.148 119.800 -0.032 0.000 2.465 455 Q HA -0.229 4.108 4.340 -0.005 0.000 0.248 455 Q C -0.995 174.933 176.000 -0.120 0.000 0.819 455 Q CA 0.493 56.246 55.803 -0.082 0.000 1.219 455 Q CB -2.239 26.420 28.738 -0.132 0.000 1.472 455 Q HN 0.461 nan 8.270 nan 0.000 0.630 456 Y N -0.016 120.260 120.300 -0.040 0.000 2.300 456 Y HA 0.342 4.890 4.550 -0.005 0.000 0.328 456 Y C 1.691 177.583 175.900 -0.013 0.000 1.270 456 Y CA 0.216 58.300 58.100 -0.026 0.000 1.352 456 Y CB 0.712 39.123 38.460 -0.082 0.000 1.286 456 Y HN 0.145 nan 8.280 nan 0.000 0.536 457 T N -1.593 113.079 114.554 0.196 0.000 2.726 457 T HA 0.086 4.433 4.350 -0.005 0.000 0.294 457 T C 1.097 175.837 174.700 0.067 0.000 1.013 457 T CA -0.659 61.505 62.100 0.106 0.000 0.996 457 T CB 0.858 69.788 68.868 0.104 0.000 1.016 457 T HN 0.691 nan 8.240 nan 0.000 0.529 458 K N 0.565 120.983 120.400 0.029 0.000 2.097 458 K HA 0.114 4.431 4.320 -0.005 0.000 0.205 458 K C 2.377 178.968 176.600 -0.015 0.000 1.050 458 K CA 1.394 57.680 56.287 -0.002 0.000 0.938 458 K CB -0.998 31.498 32.500 -0.007 0.000 0.718 458 K HN 0.719 nan 8.250 nan 0.000 0.442 459 A N 0.708 123.525 122.820 -0.005 0.000 1.972 459 A HA -0.147 4.170 4.320 -0.005 0.000 0.219 459 A C 1.828 179.377 177.584 -0.057 0.000 1.169 459 A CA 1.669 53.686 52.037 -0.033 0.000 0.635 459 A CB -0.403 18.581 19.000 -0.026 0.000 0.810 459 A HN 0.499 nan 8.150 nan 0.000 0.446 460 E N -0.710 119.484 120.200 -0.009 0.000 2.076 460 E HA -0.154 4.193 4.350 -0.005 0.000 0.190 460 E C 2.010 178.574 176.600 -0.059 0.000 0.979 460 E CA 0.828 57.246 56.400 0.031 0.000 0.807 460 E CB -0.156 29.663 29.700 0.198 0.000 0.761 460 E HN 0.799 nan 8.360 nan 0.000 0.454 461 E N 1.135 121.274 120.200 -0.102 0.000 2.086 461 E HA -0.251 4.096 4.350 -0.005 0.000 0.200 461 E C 2.039 178.569 176.600 -0.117 0.000 1.012 461 E CA 1.304 57.612 56.400 -0.153 0.000 0.812 461 E CB -0.096 29.529 29.700 -0.125 0.000 0.743 461 E HN 0.200 nan 8.360 nan 0.000 0.453 462 I N 0.494 121.016 120.570 -0.081 0.000 2.226 462 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 462 I C 2.480 178.561 176.117 -0.061 0.000 1.100 462 I CA 0.497 61.756 61.300 -0.068 0.000 1.374 462 I CB -0.198 37.769 38.000 -0.055 0.000 1.057 462 I HN 0.253 nan 8.210 nan 0.000 0.413 463 L N -0.080 121.106 121.223 -0.061 0.000 2.017 463 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 463 L C 2.623 179.491 176.870 -0.002 0.000 1.073 463 L CA 2.076 56.884 54.840 -0.054 0.000 0.745 463 L CB -0.788 41.197 42.059 -0.123 0.000 0.894 463 L HN 0.195 nan 8.230 nan 0.000 0.432 464 S N -0.874 114.848 115.700 0.036 0.000 2.356 464 S HA -0.259 4.208 4.470 -0.005 0.000 0.223 464 S C 2.264 176.806 174.600 -0.096 0.000 1.032 464 S CA 1.417 59.600 58.200 -0.029 0.000 1.005 464 S CB -0.397 62.670 63.200 -0.221 0.000 0.867 464 S HN 0.531 nan 8.310 nan 0.000 0.449 465 R N 1.297 121.740 120.500 -0.095 0.000 2.091 465 R HA 0.000 4.337 4.340 -0.005 0.000 0.238 465 R C 2.543 178.820 176.300 -0.038 0.000 1.136 465 R CA 2.230 58.285 56.100 -0.075 0.000 0.959 465 R CB -1.300 28.956 30.300 -0.074 0.000 0.856 465 R HN 0.412 nan 8.270 nan 0.000 0.437 466 S N -0.571 115.112 115.700 -0.027 0.000 2.368 466 S HA -0.049 4.418 4.470 -0.005 0.000 0.225 466 S C 1.947 176.567 174.600 0.033 0.000 1.030 466 S CA 1.370 59.576 58.200 0.011 0.000 0.999 466 S CB -0.257 62.946 63.200 0.006 0.000 0.844 466 S HN 0.405 nan 8.310 nan 0.000 0.459 467 I N 1.045 121.592 120.570 -0.038 0.000 2.179 467 I HA -0.137 4.030 4.170 -0.005 0.000 0.242 467 I C 2.312 178.360 176.117 -0.115 0.000 1.088 467 I CA 0.995 62.215 61.300 -0.133 0.000 1.357 467 I CB -0.396 37.377 38.000 -0.378 0.000 1.051 467 I HN 0.191 nan 8.210 nan 0.000 0.409 468 V N 1.038 120.870 119.914 -0.137 0.000 2.332 468 V HA -0.317 3.800 4.120 -0.005 0.000 0.248 468 V C 2.525 178.647 176.094 0.046 0.000 1.055 468 V CA 2.019 64.269 62.300 -0.082 0.000 1.038 468 V CB -0.662 31.110 31.823 -0.085 0.000 0.651 468 V HN 0.375 nan 8.190 nan 0.000 0.450 469 K N 0.641 121.080 120.400 0.065 0.000 2.025 469 K HA -0.123 4.194 4.320 -0.005 0.000 0.207 469 K C 2.216 178.919 176.600 0.171 0.000 1.049 469 K CA 1.532 57.879 56.287 0.101 0.000 0.933 469 K CB -0.400 32.152 32.500 0.087 0.000 0.714 469 K HN 0.353 nan 8.250 nan 0.000 0.438 470 R N -0.994 119.657 120.500 0.252 0.000 2.073 470 R HA -0.102 4.235 4.340 -0.005 0.000 0.234 470 R C 2.429 178.955 176.300 0.376 0.000 1.134 470 R CA 1.781 58.094 56.100 0.355 0.000 0.952 470 R CB -0.485 30.136 30.300 0.536 0.000 0.850 470 R HN 0.387 nan 8.270 nan 0.000 0.433 471 W N 0.402 121.711 121.300 0.016 0.000 2.358 471 W HA -0.169 4.489 4.660 -0.004 0.000 0.303 471 W C 2.393 178.882 176.519 -0.049 0.000 1.208 471 W CA 0.722 58.047 57.345 -0.033 0.000 1.274 471 W CB -0.151 29.235 29.460 -0.124 0.000 1.138 471 W HN 0.257 nan 8.180 nan 0.000 0.515 472 A N 0.639 123.548 122.820 0.149 0.000 1.902 472 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 472 A C 1.724 179.265 177.584 -0.071 0.000 1.181 472 A CA 1.813 53.850 52.037 -0.001 0.000 0.623 472 A CB -1.026 17.973 19.000 -0.002 0.000 0.818 472 A HN 0.219 nan 8.150 nan 0.000 0.443 473 N N -0.971 117.742 118.700 0.022 0.000 2.166 473 N HA -0.124 4.613 4.740 -0.005 0.000 0.186 473 N C 1.377 176.855 175.510 -0.054 0.000 1.019 473 N CA 1.332 54.394 53.050 0.020 0.000 0.856 473 N CB -0.610 37.993 38.487 0.194 0.000 0.993 473 N HN 0.519 nan 8.380 nan 0.000 0.426 474 F N 1.764 121.610 119.950 -0.173 0.000 2.069 474 F HA -0.167 4.356 4.527 -0.006 0.000 0.298 474 F C 2.187 177.855 175.800 -0.220 0.000 1.113 474 F CA 1.577 59.419 58.000 -0.262 0.000 1.214 474 F CB -0.579 38.186 39.000 -0.390 0.000 0.978 474 F HN 0.045 nan 8.300 nan 0.000 0.474 475 A N 0.192 122.878 122.820 -0.223 0.000 1.877 475 A HA -0.221 4.096 4.320 -0.005 0.000 0.216 475 A C 2.231 179.581 177.584 -0.391 0.000 1.186 475 A CA 2.072 53.926 52.037 -0.306 0.000 0.620 475 A CB -0.721 18.173 19.000 -0.176 0.000 0.822 475 A HN 0.491 nan 8.150 nan 0.000 0.443 476 K N -2.134 117.966 120.400 -0.499 0.000 2.155 476 K HA -0.052 4.265 4.320 -0.005 0.000 0.203 476 K C 0.842 177.048 176.600 -0.656 0.000 1.052 476 K CA 1.622 57.465 56.287 -0.740 0.000 0.948 476 K CB -0.149 31.556 32.500 -1.325 0.000 0.728 476 K HN 0.760 nan 8.250 nan 0.000 0.448 477 Y N -1.932 118.268 120.300 -0.167 0.000 2.610 477 Y HA 0.245 4.792 4.550 -0.005 0.000 0.254 477 Y C 0.983 176.768 175.900 -0.192 0.000 1.110 477 Y CA -0.287 57.730 58.100 -0.138 0.000 1.238 477 Y CB 1.707 40.120 38.460 -0.079 0.000 1.322 477 Y HN 0.110 nan 8.280 nan 0.000 0.547 478 G N 1.613 110.240 108.800 -0.288 0.000 2.136 478 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.242 478 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.242 478 G C -0.458 174.338 174.900 -0.174 0.000 0.989 478 G CA 0.203 45.044 45.100 -0.431 0.000 0.682 478 G HN 0.321 nan 8.290 nan 0.000 0.522 479 N N -0.100 118.511 118.700 -0.148 0.000 2.571 479 N HA 0.414 5.151 4.740 -0.005 0.000 0.286 479 N C -2.893 172.472 175.510 -0.241 0.000 1.138 479 N CA -1.500 51.413 53.050 -0.229 0.000 0.859 479 N CB 2.518 40.992 38.487 -0.022 0.000 1.414 479 N HN -0.033 nan 8.380 nan 0.000 0.529 480 P HA 0.152 nan 4.420 nan 0.000 0.214 480 P C -0.590 176.751 177.300 0.069 0.000 1.807 480 P CA -0.178 62.771 63.100 -0.251 0.000 0.921 480 P CB 0.142 31.413 31.700 -0.716 0.000 1.835 481 Q N 0.668 120.520 119.800 0.088 0.000 2.227 481 Q HA 0.279 4.616 4.340 -0.005 0.000 0.245 481 Q C 0.201 176.306 176.000 0.174 0.000 0.926 481 Q CA -0.202 55.704 55.803 0.171 0.000 0.895 481 Q CB 1.532 30.347 28.738 0.128 0.000 1.230 481 Q HN 0.181 nan 8.270 nan 0.000 0.450 482 E N 1.726 122.027 120.200 0.170 0.000 2.063 482 E HA 0.128 4.475 4.350 -0.005 0.000 0.265 482 E C 0.064 176.724 176.600 0.100 0.000 0.919 482 E CA -0.212 56.265 56.400 0.129 0.000 0.756 482 E CB 0.695 30.466 29.700 0.118 0.000 1.120 482 E HN 0.682 nan 8.360 nan 0.000 0.414 483 T N 0.899 115.504 114.554 0.086 0.000 3.081 483 T HA 0.031 4.378 4.350 -0.005 0.000 0.255 483 T C 1.182 175.913 174.700 0.051 0.000 1.113 483 T CA 0.539 62.679 62.100 0.067 0.000 1.082 483 T CB 0.214 69.113 68.868 0.051 0.000 0.939 483 T HN 0.335 nan 8.240 nan 0.000 0.506 484 Q N 0.617 120.447 119.800 0.049 0.000 2.373 484 Q HA 0.239 4.576 4.340 -0.005 0.000 0.210 484 Q C 0.412 176.430 176.000 0.032 0.000 0.913 484 Q CA 0.218 56.043 55.803 0.037 0.000 0.911 484 Q CB 0.386 29.145 28.738 0.035 0.000 1.040 484 Q HN 0.339 nan 8.270 nan 0.000 0.521 485 N N 1.837 120.557 118.700 0.034 0.000 2.635 485 N HA 0.092 4.829 4.740 -0.005 0.000 0.307 485 N C -1.168 174.358 175.510 0.027 0.000 1.433 485 N CA -0.058 53.007 53.050 0.026 0.000 0.973 485 N CB 0.299 38.798 38.487 0.020 0.000 1.304 485 N HN 0.125 nan 8.380 nan 0.000 0.507 486 N N -0.341 118.377 118.700 0.031 0.000 2.699 486 N HA -0.183 4.554 4.740 -0.005 0.000 0.256 486 N C -0.696 174.835 175.510 0.035 0.000 0.993 486 N CA 0.725 53.794 53.050 0.031 0.000 0.759 486 N CB -1.252 37.249 38.487 0.023 0.000 0.906 486 N HN 0.169 nan 8.380 nan 0.000 0.541 487 S N -0.036 115.692 115.700 0.047 0.000 2.652 487 S HA 0.328 4.795 4.470 -0.005 0.000 0.270 487 S C 0.786 175.422 174.600 0.061 0.000 1.243 487 S CA -0.518 57.712 58.200 0.051 0.000 0.999 487 S CB 1.310 64.549 63.200 0.065 0.000 0.973 487 S HN 0.247 nan 8.310 nan 0.000 0.544 488 T N 2.386 116.972 114.554 0.052 0.000 2.928 488 T HA 0.097 4.444 4.350 -0.005 0.000 0.305 488 T C 0.428 175.194 174.700 0.111 0.000 1.035 488 T CA 0.149 62.286 62.100 0.060 0.000 1.145 488 T CB 0.557 69.442 68.868 0.027 0.000 0.963 488 T HN 0.501 nan 8.240 nan 0.000 0.545 489 S N 2.649 118.430 115.700 0.135 0.000 2.545 489 S HA 0.221 4.688 4.470 -0.005 0.000 0.275 489 S C -0.692 174.090 174.600 0.304 0.000 1.299 489 S CA -0.786 57.535 58.200 0.201 0.000 1.048 489 S CB 0.133 63.431 63.200 0.163 0.000 0.938 489 S HN 0.646 nan 8.310 nan 0.000 0.496 490 W N 8.240 129.645 121.300 0.175 0.000 2.308 490 W HA 0.431 5.087 4.660 -0.006 0.000 0.311 490 W C -2.587 174.145 176.519 0.355 0.000 1.088 490 W CA -3.018 54.479 57.345 0.252 0.000 1.309 490 W CB 0.560 30.163 29.460 0.238 0.000 1.229 490 W HN 0.508 nan 8.180 nan 0.000 0.427 491 P HA 0.101 nan 4.420 nan 0.000 0.277 491 P C -0.083 177.477 177.300 0.434 0.000 1.240 491 P CA -0.105 63.273 63.100 0.463 0.000 0.798 491 P CB 1.576 33.461 31.700 0.309 0.000 0.979 492 V N 0.675 120.678 119.914 0.147 0.000 2.963 492 V HA 0.221 4.338 4.120 -0.005 0.000 0.306 492 V C -0.149 175.986 176.094 0.069 0.000 1.077 492 V CA -0.443 61.748 62.300 -0.183 0.000 1.124 492 V CB -0.386 31.253 31.823 -0.308 0.000 0.987 492 V HN 0.395 nan 8.190 nan 0.000 0.487 493 F N 4.360 124.260 119.950 -0.083 0.000 2.411 493 F HA 0.683 5.209 4.527 -0.002 0.000 0.350 493 F C 0.116 175.920 175.800 0.007 0.000 1.114 493 F CA -0.369 57.660 58.000 0.050 0.000 1.135 493 F CB 0.741 39.822 39.000 0.134 0.000 1.120 493 F HN 0.534 nan 8.300 nan 0.000 0.495 494 K N 3.909 124.130 120.400 -0.299 0.000 2.375 494 K HA 0.365 4.682 4.320 -0.005 0.000 0.249 494 K C -0.397 176.003 176.600 -0.334 0.000 0.942 494 K CA -0.793 55.394 56.287 -0.167 0.000 0.806 494 K CB 1.990 34.419 32.500 -0.118 0.000 1.227 494 K HN 0.632 nan 8.250 nan 0.000 0.430 495 S N 0.840 116.471 115.700 -0.115 0.000 2.569 495 S HA 0.115 4.582 4.470 -0.005 0.000 0.274 495 S C 0.925 175.443 174.600 -0.137 0.000 1.353 495 S CA 1.173 59.309 58.200 -0.106 0.000 1.023 495 S CB 0.273 63.457 63.200 -0.026 0.000 0.876 495 S HN 0.872 nan 8.310 nan 0.000 0.540 496 T N 0.529 115.011 114.554 -0.121 0.000 14.066 496 T HA -0.280 4.067 4.350 -0.005 0.000 0.419 496 T C 0.960 175.577 174.700 -0.137 0.000 1.442 496 T CA 0.897 62.935 62.100 -0.104 0.000 2.337 496 T CB -1.886 66.935 68.868 -0.079 0.000 2.762 496 T HN 0.610 nan 8.240 nan 0.000 0.310 497 E N 2.471 122.571 120.200 -0.167 0.000 2.170 497 E HA 0.232 4.579 4.350 -0.005 0.000 0.191 497 E C 0.717 177.175 176.600 -0.235 0.000 0.981 497 E CA 0.569 56.876 56.400 -0.155 0.000 0.830 497 E CB -0.208 29.426 29.700 -0.110 0.000 0.775 497 E HN 0.837 nan 8.360 nan 0.000 0.470 498 Q N 0.973 120.471 119.800 -0.503 0.000 2.452 498 Q HA -0.199 4.138 4.340 -0.005 0.000 0.318 498 Q C -0.953 174.890 176.000 -0.261 0.000 1.386 498 Q CA 0.454 55.742 55.803 -0.859 0.000 0.872 498 Q CB -1.429 27.019 28.738 -0.484 0.000 1.151 498 Q HN 0.235 nan 8.270 nan 0.000 0.417 499 K N 1.098 121.423 120.400 -0.125 0.000 2.270 499 K HA 0.382 4.699 4.320 -0.005 0.000 0.276 499 K C -0.198 176.682 176.600 0.467 0.000 1.023 499 K CA -0.020 56.347 56.287 0.134 0.000 0.955 499 K CB 0.443 33.007 32.500 0.106 0.000 0.975 499 K HN 0.273 nan 8.250 nan 0.000 0.471 500 Y N -0.454 120.043 120.300 0.328 0.000 2.615 500 Y HA 0.608 5.155 4.550 -0.006 0.000 0.341 500 Y C -1.570 174.496 175.900 0.277 0.000 1.089 500 Y CA -1.686 56.703 58.100 0.481 0.000 1.049 500 Y CB 0.808 39.593 38.460 0.542 0.000 1.296 500 Y HN 0.322 nan 8.280 nan 0.000 0.470 501 L N 2.921 124.291 121.223 0.245 0.000 2.296 501 L HA 0.640 4.977 4.340 -0.005 0.000 0.286 501 L C -0.065 176.858 176.870 0.087 0.000 1.023 501 L CA -0.216 54.531 54.840 -0.155 0.000 0.812 501 L CB 1.659 43.160 42.059 -0.931 0.000 1.223 501 L HN 0.953 nan 8.230 nan 0.000 0.421 502 T N 3.443 118.041 114.554 0.074 0.000 2.856 502 T HA 0.565 4.912 4.350 -0.005 0.000 0.292 502 T C -0.205 174.521 174.700 0.044 0.000 0.980 502 T CA -0.604 61.618 62.100 0.204 0.000 1.091 502 T CB 0.529 69.529 68.868 0.220 0.000 0.936 502 T HN 0.507 nan 8.240 nan 0.000 0.503 503 L N 4.243 125.492 121.223 0.044 0.000 2.294 503 L HA 0.583 4.920 4.340 -0.005 0.000 0.283 503 L C -0.281 176.449 176.870 -0.232 0.000 1.015 503 L CA -0.812 53.983 54.840 -0.076 0.000 0.831 503 L CB 0.776 42.846 42.059 0.019 0.000 1.217 503 L HN 0.960 nan 8.230 nan 0.000 0.420 504 N N -0.743 117.836 118.700 -0.201 0.000 2.927 504 N HA 0.274 5.011 4.740 -0.005 0.000 0.248 504 N C 0.331 175.725 175.510 -0.193 0.000 1.443 504 N CA -0.346 52.571 53.050 -0.222 0.000 0.870 504 N CB 0.926 39.340 38.487 -0.123 0.000 1.444 504 N HN 0.280 nan 8.380 nan 0.000 0.519 505 T N -2.946 111.496 114.554 -0.187 0.000 2.942 505 T HA 0.029 4.376 4.350 -0.005 0.000 0.265 505 T C 0.706 175.355 174.700 -0.084 0.000 1.062 505 T CA 1.249 63.245 62.100 -0.174 0.000 1.139 505 T CB -0.377 68.380 68.868 -0.184 0.000 0.883 505 T HN 0.564 nan 8.240 nan 0.000 0.468 506 E N 2.410 122.579 120.200 -0.051 0.000 2.004 506 E HA 0.160 4.507 4.350 -0.005 0.000 0.194 506 E C 1.021 177.603 176.600 -0.030 0.000 0.981 506 E CA 1.016 57.399 56.400 -0.029 0.000 0.842 506 E CB -0.067 29.626 29.700 -0.012 0.000 0.796 506 E HN 0.553 nan 8.360 nan 0.000 0.477 507 S N -0.252 115.433 115.700 -0.025 0.000 2.536 507 S HA 0.359 4.826 4.470 -0.005 0.000 0.271 507 S C -0.594 173.991 174.600 -0.025 0.000 1.134 507 S CA -0.646 57.539 58.200 -0.024 0.000 0.897 507 S CB 1.360 64.552 63.200 -0.013 0.000 1.094 507 S HN 0.258 nan 8.310 nan 0.000 0.473 508 T N 2.068 116.603 114.554 -0.032 0.000 2.869 508 T HA 0.655 5.002 4.350 -0.005 0.000 0.295 508 T C -0.249 174.429 174.700 -0.035 0.000 0.987 508 T CA -0.821 61.255 62.100 -0.040 0.000 1.109 508 T CB 0.338 69.168 68.868 -0.063 0.000 0.932 508 T HN 0.717 nan 8.240 nan 0.000 0.518 509 R N 2.329 122.806 120.500 -0.039 0.000 2.732 509 R HA 0.514 4.851 4.340 -0.005 0.000 0.278 509 R C -0.545 175.695 176.300 -0.101 0.000 0.976 509 R CA -1.166 54.902 56.100 -0.054 0.000 0.963 509 R CB 0.878 31.149 30.300 -0.048 0.000 1.150 509 R HN 0.522 nan 8.270 nan 0.000 0.478 510 I N 3.269 123.784 120.570 -0.092 0.000 2.371 510 I HA 0.300 4.467 4.170 -0.005 0.000 0.290 510 I C 0.641 176.627 176.117 -0.219 0.000 1.028 510 I CA -0.215 61.010 61.300 -0.126 0.000 1.345 510 I CB 0.354 38.334 38.000 -0.033 0.000 1.407 510 I HN 0.420 nan 8.210 nan 0.000 0.501 511 M N 4.853 124.169 119.600 -0.475 0.000 2.788 511 M HA 0.599 5.076 4.480 -0.005 0.000 0.291 511 M C -0.120 175.928 176.300 -0.420 0.000 1.213 511 M CA -0.656 54.345 55.300 -0.498 0.000 0.768 511 M CB 2.067 34.217 32.600 -0.750 0.000 1.766 511 M HN 0.562 nan 8.290 nan 0.000 0.460 512 T N -2.331 112.163 114.554 -0.100 0.000 2.909 512 T HA 0.532 4.879 4.350 -0.005 0.000 0.299 512 T C -0.656 174.193 174.700 0.247 0.000 1.073 512 T CA -0.948 61.214 62.100 0.103 0.000 0.999 512 T CB 1.952 70.829 68.868 0.015 0.000 1.098 512 T HN 0.673 nan 8.240 nan 0.000 0.477 513 K N 0.676 121.197 120.400 0.202 0.000 3.393 513 K HA -0.161 4.156 4.320 -0.005 0.000 0.272 513 K C -0.142 176.506 176.600 0.081 0.000 1.004 513 K CA -0.166 56.181 56.287 0.099 0.000 0.764 513 K CB -1.507 31.020 32.500 0.045 0.000 1.373 513 K HN 0.639 nan 8.250 nan 0.000 0.458 514 L N 1.609 122.816 121.223 -0.027 0.000 2.578 514 L HA -0.056 4.281 4.340 -0.005 0.000 0.279 514 L C 0.800 177.589 176.870 -0.135 0.000 1.227 514 L CA 0.842 55.508 54.840 -0.290 0.000 0.900 514 L CB 0.143 41.691 42.059 -0.851 0.000 1.144 514 L HN 0.397 nan 8.230 nan 0.000 0.496 515 R N 2.691 123.150 120.500 -0.069 0.000 3.516 515 R HA -0.278 4.059 4.340 -0.005 0.000 0.271 515 R C 1.186 177.514 176.300 0.048 0.000 1.098 515 R CA 0.813 56.927 56.100 0.024 0.000 0.732 515 R CB -2.498 27.848 30.300 0.077 0.000 1.152 515 R HN 0.895 nan 8.270 nan 0.000 0.455 516 A N 0.703 123.541 122.820 0.030 0.000 1.873 516 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 516 A C 2.145 179.758 177.584 0.048 0.000 1.193 516 A CA 1.720 53.779 52.037 0.037 0.000 0.629 516 A CB -0.247 18.769 19.000 0.028 0.000 0.826 516 A HN 0.562 nan 8.150 nan 0.000 0.447 517 Q N -1.271 118.547 119.800 0.029 0.000 2.119 517 Q HA -0.219 4.118 4.340 -0.005 0.000 0.201 517 Q C 2.359 178.371 176.000 0.020 0.000 0.972 517 Q CA 1.657 57.466 55.803 0.011 0.000 0.847 517 Q CB -0.138 28.581 28.738 -0.031 0.000 0.903 517 Q HN 0.777 nan 8.270 nan 0.000 0.433 518 Q N -0.417 119.411 119.800 0.047 0.000 2.050 518 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 518 Q C 2.133 178.323 176.000 0.316 0.000 0.980 518 Q CA 1.587 57.474 55.803 0.140 0.000 0.840 518 Q CB -0.217 28.678 28.738 0.262 0.000 0.898 518 Q HN 0.346 nan 8.270 nan 0.000 0.424 519 c N 0.037 118.805 118.600 0.280 0.000 2.464 519 c HA 0.019 4.586 4.570 -0.005 0.000 0.278 519 c C 2.369 176.588 174.090 0.216 0.000 1.375 519 c CA 0.110 56.627 56.329 0.312 0.000 1.761 519 c CB -0.702 41.931 42.510 0.205 0.000 1.944 519 c HN 0.455 nan 8.230 nan 0.000 0.509 520 R N 0.196 120.781 120.500 0.142 0.000 2.103 520 R HA -0.186 4.151 4.340 -0.005 0.000 0.242 520 R C 2.048 178.406 176.300 0.096 0.000 1.142 520 R CA 1.859 58.021 56.100 0.103 0.000 0.960 520 R CB -0.645 29.699 30.300 0.074 0.000 0.858 520 R HN 0.578 nan 8.270 nan 0.000 0.439 521 F N 0.085 119.970 119.950 -0.109 0.000 2.069 521 F HA -0.245 4.279 4.527 -0.005 0.000 0.298 521 F C 1.718 177.409 175.800 -0.180 0.000 1.113 521 F CA 1.560 59.398 58.000 -0.269 0.000 1.214 521 F CB -0.406 38.225 39.000 -0.615 0.000 0.978 521 F HN 0.010 nan 8.300 nan 0.000 0.474 522 W N 0.014 121.311 121.300 -0.005 0.000 2.418 522 W HA -0.098 4.559 4.660 -0.006 0.000 0.292 522 W C 2.529 179.037 176.519 -0.018 0.000 1.213 522 W CA 1.502 58.806 57.345 -0.068 0.000 1.283 522 W CB -0.734 28.819 29.460 0.156 0.000 1.119 522 W HN -0.124 nan 8.180 nan 0.000 0.542 523 T N -1.402 113.284 114.554 0.220 0.000 2.939 523 T HA -0.055 4.292 4.350 -0.005 0.000 0.254 523 T C 1.778 176.531 174.700 0.089 0.000 1.041 523 T CA 1.509 63.704 62.100 0.159 0.000 1.142 523 T CB -0.269 68.687 68.868 0.147 0.000 0.874 523 T HN -0.071 nan 8.240 nan 0.000 0.452 524 S N 0.705 116.444 115.700 0.065 0.000 2.384 524 S HA 0.209 4.676 4.470 -0.005 0.000 0.217 524 S C 1.532 176.174 174.600 0.069 0.000 1.041 524 S CA 0.080 58.321 58.200 0.069 0.000 0.948 524 S CB -0.308 62.941 63.200 0.083 0.000 0.872 524 S HN 0.407 nan 8.310 nan 0.000 0.512 525 F N 2.135 122.004 119.950 -0.135 0.000 2.053 525 F HA 0.102 4.625 4.527 -0.006 0.000 0.292 525 F C 1.887 177.551 175.800 -0.226 0.000 1.125 525 F CA 0.723 58.615 58.000 -0.179 0.000 1.193 525 F CB -1.077 37.791 39.000 -0.221 0.000 0.996 525 F HN 0.200 nan 8.300 nan 0.000 0.470 526 F N 2.135 121.328 119.950 -1.260 0.000 2.141 526 F HA -0.160 4.364 4.527 -0.006 0.000 0.300 526 F C -0.911 174.527 175.800 -0.604 0.000 1.079 526 F CA 1.795 59.058 58.000 -1.229 0.000 1.264 526 F CB -1.803 36.624 39.000 -0.955 0.000 1.011 526 F HN 0.032 nan 8.300 nan 0.000 0.487 527 P HA 0.091 nan 4.420 nan 0.000 0.234 527 P C -0.164 176.993 177.300 -0.239 0.000 1.167 527 P CA 1.975 64.973 63.100 -0.171 0.000 0.763 527 P CB -0.204 31.491 31.700 -0.007 0.000 0.835 528 K N -1.909 118.303 120.400 -0.313 0.000 0.000 528 K HA 0.491 4.808 4.320 -0.005 0.000 0.000 528 K C -0.465 175.967 176.600 -0.280 0.000 0.000 528 K CA -0.160 nan 56.287 nan 0.000 0.000 528 K CB 0.052 32.480 32.500 -0.121 0.000 0.000 528 K HN -0.117 nan 8.250 nan 0.000 0.000 529 V N 0.000 119.594 119.914 -0.534 0.000 2.409 529 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 529 V CA 0.000 62.092 62.300 -0.346 0.000 1.235 529 V CB 0.000 31.520 31.823 -0.506 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556