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 2f3f_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.661 176.600 0.101 0.000 1.382 1 E CA 0.000 56.448 56.400 0.081 0.000 0.976 1 E CB 0.000 29.748 29.700 0.079 0.000 0.812 2 M N 0.883 120.533 119.600 0.083 0.000 2.331 2 M HA 0.184 4.665 4.480 0.002 0.000 0.266 2 M C 0.476 176.810 176.300 0.057 0.000 1.055 2 M CA 0.182 55.535 55.300 0.088 0.000 1.048 2 M CB 1.381 34.039 32.600 0.097 0.000 1.460 2 M HN -0.190 nan 8.290 nan 0.000 0.519 3 V N 2.787 122.724 119.914 0.039 0.000 2.694 3 V HA -0.112 4.009 4.120 0.002 0.000 0.306 3 V C 0.213 176.300 176.094 -0.012 0.000 1.054 3 V CA 0.867 63.176 62.300 0.014 0.000 1.161 3 V CB 0.086 31.911 31.823 0.002 0.000 0.916 3 V HN 0.566 nan 8.190 nan 0.000 0.490 4 D N 2.442 122.830 120.400 -0.019 0.000 2.945 4 D HA -0.173 4.468 4.640 0.002 0.000 0.225 4 D C 0.873 177.126 176.300 -0.077 0.000 1.158 4 D CA 1.193 55.166 54.000 -0.044 0.000 0.805 4 D CB -0.955 39.812 40.800 -0.054 0.000 1.098 4 D HN 0.928 nan 8.370 nan 0.000 0.426 5 N N 0.197 118.867 118.700 -0.050 0.000 2.383 5 N HA -0.017 4.725 4.740 0.002 0.000 0.192 5 N C 0.130 175.609 175.510 -0.052 0.000 1.141 5 N CA 0.258 53.272 53.050 -0.060 0.000 0.851 5 N CB 0.130 38.641 38.487 0.040 0.000 0.976 5 N HN 0.362 nan 8.380 nan 0.000 0.465 6 L N 0.060 121.244 121.223 -0.064 0.000 2.334 6 L HA 0.549 4.890 4.340 0.002 0.000 0.276 6 L C 0.097 176.868 176.870 -0.165 0.000 1.014 6 L CA -0.905 53.879 54.840 -0.093 0.000 0.815 6 L CB 1.715 43.761 42.059 -0.020 0.000 1.268 6 L HN -0.093 nan 8.230 nan 0.000 0.428 7 R N 0.358 120.592 120.500 -0.443 0.000 2.888 7 R HA 0.871 5.213 4.340 0.002 0.000 0.266 7 R C -0.274 175.613 176.300 -0.688 0.000 1.020 7 R CA -0.070 55.694 56.100 -0.560 0.000 0.963 7 R CB 2.126 32.031 30.300 -0.658 0.000 1.197 7 R HN 0.860 nan 8.270 nan 0.000 0.481 8 G N 0.917 109.486 108.800 -0.385 0.000 2.422 8 G HA2 -0.076 3.886 3.960 0.002 0.000 0.607 8 G HA3 -0.076 3.886 3.960 0.002 0.000 0.607 8 G C -1.492 173.056 174.900 -0.586 0.000 1.270 8 G CA -0.915 43.992 45.100 -0.321 0.000 0.992 8 G HN 0.435 nan 8.290 nan 0.000 0.499 9 K N -0.884 119.137 120.400 -0.632 0.000 2.466 9 K HA 0.664 4.985 4.320 0.002 0.000 0.260 9 K C 1.570 177.831 176.600 -0.565 0.000 1.011 9 K CA -0.261 55.684 56.287 -0.571 0.000 0.871 9 K CB 1.841 34.222 32.500 -0.199 0.000 1.404 9 K HN 0.824 nan 8.250 nan 0.000 0.450 10 S N -0.442 115.151 115.700 -0.180 0.000 2.399 10 S HA -0.127 4.344 4.470 0.002 0.000 0.231 10 S C 1.753 176.365 174.600 0.020 0.000 1.022 10 S CA 1.350 59.594 58.200 0.073 0.000 0.983 10 S CB -0.527 62.772 63.200 0.166 0.000 0.803 10 S HN 0.822 nan 8.310 nan 0.000 0.480 11 G N 0.091 108.885 108.800 -0.010 0.000 2.511 11 G HA2 0.025 3.986 3.960 0.002 0.000 0.217 11 G HA3 0.025 3.986 3.960 0.002 0.000 0.217 11 G C 1.474 176.384 174.900 0.016 0.000 1.133 11 G CA 0.545 45.652 45.100 0.012 0.000 0.792 11 G HN 0.547 nan 8.290 nan 0.000 0.539 12 Q N -0.632 119.167 119.800 -0.002 0.000 2.350 12 Q HA 0.419 4.760 4.340 0.002 0.000 0.225 12 Q C 0.742 176.856 176.000 0.190 0.000 0.878 12 Q CA 0.765 56.614 55.803 0.077 0.000 0.935 12 Q CB 0.750 29.519 28.738 0.052 0.000 1.099 12 Q HN 0.534 nan 8.270 nan 0.000 0.527 13 G N -0.453 108.362 108.800 0.026 0.000 2.697 13 G HA2 -0.199 3.763 3.960 0.002 0.000 0.686 13 G HA3 -0.199 3.763 3.960 0.002 0.000 0.686 13 G C -1.379 173.467 174.900 -0.090 0.000 1.179 13 G CA -0.763 44.333 45.100 -0.006 0.000 0.765 13 G HN 0.082 nan 8.290 nan 0.000 0.649 14 Y N 0.587 120.856 120.300 -0.052 0.000 2.323 14 Y HA 0.660 5.211 4.550 0.002 0.000 0.331 14 Y C 0.806 176.654 175.900 -0.086 0.000 1.092 14 Y CA -0.049 57.998 58.100 -0.089 0.000 1.150 14 Y CB 1.525 39.923 38.460 -0.104 0.000 1.200 14 Y HN 0.781 nan 8.280 nan 0.000 0.472 15 Y N 0.286 120.615 120.300 0.049 0.000 2.576 15 Y HA 0.818 5.369 4.550 0.002 0.000 0.346 15 Y C -1.631 174.284 175.900 0.025 0.000 1.018 15 Y CA -1.705 56.385 58.100 -0.016 0.000 1.050 15 Y CB 0.938 39.416 38.460 0.030 0.000 1.280 15 Y HN 0.422 nan 8.280 nan 0.000 0.474 16 V N 1.608 121.629 119.914 0.179 0.000 2.864 16 V HA 0.423 4.545 4.120 0.002 0.000 0.314 16 V C -0.815 175.386 176.094 0.179 0.000 1.073 16 V CA -0.873 61.494 62.300 0.112 0.000 0.956 16 V CB 1.857 33.688 31.823 0.013 0.000 1.023 16 V HN 0.988 nan 8.190 nan 0.000 0.435 17 E N 4.917 125.222 120.200 0.174 0.000 2.289 17 E HA 0.502 4.853 4.350 0.002 0.000 0.278 17 E C -0.896 175.749 176.600 0.075 0.000 1.032 17 E CA -0.299 56.196 56.400 0.158 0.000 0.854 17 E CB 0.955 30.774 29.700 0.199 0.000 1.046 17 E HN 0.679 nan 8.360 nan 0.000 0.409 18 M N 2.004 121.635 119.600 0.050 0.000 2.631 18 M HA 0.338 4.819 4.480 0.002 0.000 0.288 18 M C -0.679 175.636 176.300 0.026 0.000 1.260 18 M CA -0.954 54.348 55.300 0.005 0.000 0.842 18 M CB 2.503 35.076 32.600 -0.046 0.000 1.743 18 M HN 0.538 nan 8.290 nan 0.000 0.461 19 T N -0.335 114.230 114.554 0.018 0.000 2.863 19 T HA 0.822 5.173 4.350 0.002 0.000 0.285 19 T C -0.664 174.057 174.700 0.033 0.000 1.009 19 T CA -0.794 61.322 62.100 0.027 0.000 0.989 19 T CB 1.508 70.391 68.868 0.025 0.000 1.004 19 T HN 0.669 nan 8.240 nan 0.000 0.455 20 V N -1.004 118.919 119.914 0.016 0.000 2.823 20 V HA 1.010 5.131 4.120 0.002 0.000 0.312 20 V C 0.471 176.610 176.094 0.076 0.000 1.072 20 V CA 0.029 62.327 62.300 -0.003 0.000 0.937 20 V CB 0.670 32.350 31.823 -0.238 0.000 1.013 20 V HN 2.002 nan 8.190 nan 0.000 0.430 21 G N 2.693 111.571 108.800 0.130 0.000 2.756 21 G HA2 0.156 4.117 3.960 0.002 0.000 0.678 21 G HA3 0.156 4.117 3.960 0.002 0.000 0.678 21 G C -0.454 174.522 174.900 0.126 0.000 1.349 21 G CA -0.313 44.902 45.100 0.191 0.000 0.847 21 G HN 1.821 nan 8.290 nan 0.000 0.548 22 S N 2.319 118.091 115.700 0.119 0.000 2.707 22 S HA 0.718 5.189 4.470 0.002 0.000 0.303 22 S C -2.272 172.369 174.600 0.068 0.000 1.132 22 S CA -0.677 57.572 58.200 0.081 0.000 1.046 22 S CB 2.755 65.998 63.200 0.072 0.000 1.004 22 S HN 0.810 nan 8.310 nan 0.000 0.483 23 P HA 0.300 nan 4.420 nan 0.000 0.272 23 P C -2.913 174.420 177.300 0.054 0.000 1.230 23 P CA -1.692 61.434 63.100 0.044 0.000 0.788 23 P CB -0.797 30.921 31.700 0.029 0.000 0.949 24 P HA 0.083 nan 4.420 nan 0.000 0.263 24 P C -0.471 176.856 177.300 0.046 0.000 1.195 24 P CA 0.669 63.798 63.100 0.048 0.000 0.762 24 P CB 0.101 31.821 31.700 0.033 0.000 0.799 25 Q N 1.590 121.426 119.800 0.061 0.000 2.290 25 Q HA 0.312 4.653 4.340 0.002 0.000 0.259 25 Q C -0.235 175.789 176.000 0.039 0.000 0.941 25 Q CA -0.452 55.384 55.803 0.054 0.000 0.912 25 Q CB 1.042 29.840 28.738 0.100 0.000 1.244 25 Q HN 0.341 nan 8.270 nan 0.000 0.441 26 T N 3.962 118.534 114.554 0.030 0.000 2.794 26 T HA 0.462 4.813 4.350 0.002 0.000 0.296 26 T C -0.263 174.458 174.700 0.034 0.000 0.949 26 T CA -0.151 61.968 62.100 0.033 0.000 1.101 26 T CB 0.175 69.064 68.868 0.034 0.000 0.905 26 T HN 0.319 nan 8.240 nan 0.000 0.516 27 L N 3.420 124.670 121.223 0.044 0.000 2.409 27 L HA 0.490 4.831 4.340 0.002 0.000 0.262 27 L C -0.317 176.596 176.870 0.072 0.000 0.992 27 L CA -1.287 53.581 54.840 0.048 0.000 0.817 27 L CB 2.019 44.105 42.059 0.046 0.000 1.350 27 L HN 0.425 nan 8.230 nan 0.000 0.411 28 N N 3.001 121.734 118.700 0.055 0.000 2.444 28 N HA 0.452 5.193 4.740 0.002 0.000 0.271 28 N C -0.905 174.683 175.510 0.131 0.000 1.069 28 N CA -0.237 52.862 53.050 0.081 0.000 0.965 28 N CB 1.515 39.898 38.487 -0.173 0.000 1.092 28 N HN 0.307 nan 8.380 nan 0.000 0.476 29 I N 2.660 123.329 120.570 0.165 0.000 2.436 29 I HA 0.222 4.394 4.170 0.002 0.000 0.289 29 I C 0.129 176.249 176.117 0.005 0.000 1.010 29 I CA -0.953 60.412 61.300 0.109 0.000 1.098 29 I CB 1.398 39.456 38.000 0.096 0.000 1.266 29 I HN 0.273 nan 8.210 nan 0.000 0.434 30 L N 8.323 129.402 121.223 -0.241 0.000 2.499 30 L HA 0.148 4.489 4.340 0.002 0.000 0.273 30 L C 0.151 176.863 176.870 -0.263 0.000 1.195 30 L CA 0.194 54.738 54.840 -0.493 0.000 0.882 30 L CB 0.757 42.125 42.059 -1.152 0.000 1.133 30 L HN 0.438 nan 8.230 nan 0.000 0.483 31 V N 1.918 121.718 119.914 -0.190 0.000 2.383 31 V HA 0.560 4.682 4.120 0.002 0.000 0.275 31 V C -0.599 175.395 176.094 -0.166 0.000 1.036 31 V CA -0.528 61.666 62.300 -0.175 0.000 0.889 31 V CB 1.235 32.961 31.823 -0.162 0.000 0.985 31 V HN 0.864 nan 8.190 nan 0.000 0.459 32 D N 3.520 123.828 120.400 -0.154 0.000 2.476 32 D HA 0.348 4.989 4.640 0.002 0.000 0.251 32 D C 0.979 177.246 176.300 -0.056 0.000 1.291 32 D CA 0.245 54.187 54.000 -0.097 0.000 0.939 32 D CB 1.991 42.741 40.800 -0.083 0.000 1.221 32 D HN 0.804 nan 8.370 nan 0.000 0.567 33 T N -0.075 114.452 114.554 -0.045 0.000 3.148 33 T HA 0.162 4.513 4.350 0.002 0.000 0.253 33 T C 1.508 176.340 174.700 0.219 0.000 1.134 33 T CA 0.278 62.406 62.100 0.047 0.000 1.051 33 T CB 0.224 69.018 68.868 -0.124 0.000 0.959 33 T HN 0.311 nan 8.240 nan 0.000 0.525 34 G N 0.876 109.774 108.800 0.163 0.000 3.284 34 G HA2 0.449 4.410 3.960 0.002 0.000 0.236 34 G HA3 0.449 4.410 3.960 0.002 0.000 0.236 34 G C 0.289 175.315 174.900 0.209 0.000 1.158 34 G CA 0.114 45.359 45.100 0.242 0.000 0.774 34 G HN 0.778 nan 8.290 nan 0.000 0.545 35 S N -2.112 113.663 115.700 0.126 0.000 2.688 35 S HA 0.639 5.110 4.470 0.002 0.000 0.275 35 S C -0.101 174.532 174.600 0.056 0.000 1.175 35 S CA -0.192 58.065 58.200 0.094 0.000 0.818 35 S CB 1.657 65.036 63.200 0.298 0.000 1.157 35 S HN -0.045 nan 8.310 nan 0.000 0.482 36 S N 0.059 115.795 115.700 0.061 0.000 2.960 36 S HA 0.382 4.853 4.470 0.002 0.000 0.256 36 S C -0.602 174.082 174.600 0.139 0.000 1.017 36 S CA -0.452 57.788 58.200 0.067 0.000 1.144 36 S CB -0.340 62.872 63.200 0.019 0.000 1.109 36 S HN 0.675 nan 8.310 nan 0.000 0.638 37 N N 1.333 120.152 118.700 0.199 0.000 2.430 37 N HA 0.454 5.195 4.740 0.002 0.000 0.292 37 N C -1.245 174.479 175.510 0.358 0.000 1.051 37 N CA -0.393 52.826 53.050 0.282 0.000 0.917 37 N CB 0.994 39.685 38.487 0.340 0.000 1.164 37 N HN 0.286 nan 8.380 nan 0.000 0.484 38 F N 2.175 122.212 119.950 0.145 0.000 2.411 38 F HA 0.656 5.184 4.527 0.002 0.000 0.355 38 F C -0.318 175.500 175.800 0.030 0.000 1.117 38 F CA -0.621 57.418 58.000 0.065 0.000 1.139 38 F CB 0.420 39.452 39.000 0.053 0.000 1.120 38 F HN 0.452 nan 8.300 nan 0.000 0.493 39 A N 5.630 128.290 122.820 -0.266 0.000 2.549 39 A HA 0.723 5.044 4.320 0.002 0.000 0.297 39 A C -1.553 175.749 177.584 -0.470 0.000 1.061 39 A CA -0.538 51.188 52.037 -0.519 0.000 0.690 39 A CB 1.693 20.208 19.000 -0.808 0.000 1.287 39 A HN 0.989 nan 8.150 nan 0.000 0.402 40 V N -0.553 119.109 119.914 -0.419 0.000 2.841 40 V HA 0.903 5.024 4.120 0.002 0.000 0.310 40 V C 0.409 176.499 176.094 -0.008 0.000 1.090 40 V CA -0.258 61.945 62.300 -0.161 0.000 0.930 40 V CB 1.208 32.893 31.823 -0.230 0.000 1.014 40 V HN 1.856 nan 8.190 nan 0.000 0.425 41 G N 2.008 110.908 108.800 0.166 0.000 2.225 41 G HA2 0.480 4.442 3.960 0.002 0.000 0.245 41 G HA3 0.480 4.442 3.960 0.002 0.000 0.245 41 G C 0.586 175.539 174.900 0.089 0.000 1.249 41 G CA 0.261 45.434 45.100 0.121 0.000 0.919 41 G HN 1.989 nan 8.290 nan 0.000 0.486 42 A N 1.555 124.367 122.820 -0.013 0.000 2.609 42 A HA 0.788 5.109 4.320 0.002 0.000 0.286 42 A C 0.737 178.133 177.584 -0.313 0.000 1.138 42 A CA 0.790 52.819 52.037 -0.013 0.000 0.960 42 A CB 0.182 19.179 19.000 -0.005 0.000 1.208 42 A HN 1.906 nan 8.150 nan 0.000 0.541 43 A N -0.057 122.369 122.820 -0.657 0.000 2.606 43 A HA 0.751 5.073 4.320 0.002 0.000 0.293 43 A C -3.295 173.691 177.584 -0.997 0.000 1.082 43 A CA -1.411 50.113 52.037 -0.854 0.000 0.685 43 A CB 0.495 19.298 19.000 -0.330 0.000 1.284 43 A HN 0.010 nan 8.150 nan 0.000 0.408 44 P HA 0.255 nan 4.420 nan 0.000 0.266 44 P C -0.752 176.471 177.300 -0.129 0.000 1.193 44 P CA 0.638 63.558 63.100 -0.299 0.000 0.770 44 P CB 0.198 31.844 31.700 -0.090 0.000 0.836 45 H N 2.008 120.981 119.070 -0.163 0.000 3.112 45 H HA 0.169 4.726 4.556 0.002 0.000 0.347 45 H C -2.240 173.005 175.328 -0.137 0.000 1.188 45 H CA -1.568 54.375 56.048 -0.176 0.000 1.240 45 H CB 1.866 31.477 29.762 -0.252 0.000 1.920 45 H HN 0.135 nan 8.280 nan 0.000 0.535 46 P HA -0.068 nan 4.420 nan 0.000 0.217 46 P C 0.994 178.417 177.300 0.205 0.000 1.148 46 P CA 1.412 64.382 63.100 -0.217 0.000 0.828 46 P CB 0.002 31.400 31.700 -0.502 0.000 0.783 47 F N -2.166 117.923 119.950 0.232 0.000 2.749 47 F HA 0.178 4.706 4.527 0.002 0.000 0.300 47 F C 0.906 176.574 175.800 -0.219 0.000 1.103 47 F CA -0.585 57.434 58.000 0.032 0.000 1.342 47 F CB 0.321 39.353 39.000 0.054 0.000 1.098 47 F HN -0.236 nan 8.300 nan 0.000 0.586 48 L N 0.403 121.631 121.223 0.008 0.000 2.264 48 L HA 0.231 4.572 4.340 0.002 0.000 0.289 48 L C 0.732 177.631 176.870 0.048 0.000 1.044 48 L CA -0.285 54.457 54.840 -0.163 0.000 0.807 48 L CB 1.091 43.004 42.059 -0.243 0.000 1.192 48 L HN 0.192 nan 8.230 nan 0.000 0.425 49 H N 3.032 122.068 119.070 -0.056 0.000 2.544 49 H HA 0.101 4.658 4.556 0.002 0.000 0.269 49 H C 0.187 175.488 175.328 -0.045 0.000 0.970 49 H CA -0.073 55.952 56.048 -0.039 0.000 1.219 49 H CB 0.441 30.169 29.762 -0.058 0.000 1.421 49 H HN 0.529 nan 8.280 nan 0.000 0.555 50 R N -0.417 120.121 120.500 0.064 0.000 2.716 50 R HA 0.343 4.684 4.340 0.002 0.000 0.271 50 R C -1.978 174.346 176.300 0.040 0.000 1.028 50 R CA -1.019 55.061 56.100 -0.033 0.000 0.883 50 R CB 1.447 31.716 30.300 -0.053 0.000 1.250 50 R HN 0.061 nan 8.270 nan 0.000 0.465 51 Y N -2.063 118.221 120.300 -0.025 0.000 2.725 51 Y HA 0.510 5.061 4.550 0.002 0.000 0.333 51 Y C -1.775 174.160 175.900 0.058 0.000 1.242 51 Y CA -1.680 56.412 58.100 -0.014 0.000 1.059 51 Y CB 0.582 39.011 38.460 -0.052 0.000 1.306 51 Y HN 0.598 nan 8.280 nan 0.000 0.454 52 Y N 2.691 123.106 120.300 0.192 0.000 2.393 52 Y HA 0.413 4.965 4.550 0.002 0.000 0.338 52 Y C -0.652 175.311 175.900 0.105 0.000 1.029 52 Y CA -0.932 57.205 58.100 0.062 0.000 1.239 52 Y CB 0.945 39.401 38.460 -0.006 0.000 1.170 52 Y HN 0.664 nan 8.280 nan 0.000 0.515 53 Q N 7.083 126.788 119.800 -0.160 0.000 2.462 53 Q HA 0.291 4.633 4.340 0.002 0.000 0.247 53 Q C 0.837 176.506 176.000 -0.551 0.000 1.044 53 Q CA -0.455 55.180 55.803 -0.280 0.000 0.803 53 Q CB 1.138 29.787 28.738 -0.150 0.000 1.190 53 Q HN 0.809 nan 8.270 nan 0.000 0.507 54 R N 1.081 121.058 120.500 -0.872 0.000 2.120 54 R HA -0.197 4.145 4.340 0.002 0.000 0.234 54 R C 2.150 178.158 176.300 -0.486 0.000 1.123 54 R CA 1.453 56.950 56.100 -1.006 0.000 0.975 54 R CB 0.136 29.580 30.300 -1.426 0.000 0.866 54 R HN 0.621 nan 8.270 nan 0.000 0.446 55 Q N 0.876 120.492 119.800 -0.308 0.000 2.224 55 Q HA -0.144 4.197 4.340 0.002 0.000 0.203 55 Q C 1.631 177.583 176.000 -0.080 0.000 0.970 55 Q CA 1.387 57.106 55.803 -0.139 0.000 0.865 55 Q CB -0.212 28.467 28.738 -0.098 0.000 0.922 55 Q HN 0.424 nan 8.270 nan 0.000 0.445 56 L N 1.201 122.367 121.223 -0.095 0.000 2.599 56 L HA 0.187 4.528 4.340 0.002 0.000 0.230 56 L C 0.971 177.842 176.870 0.002 0.000 1.141 56 L CA -0.032 54.784 54.840 -0.041 0.000 0.877 56 L CB 0.129 42.161 42.059 -0.045 0.000 1.009 56 L HN 0.025 nan 8.230 nan 0.000 0.447 57 S N -0.559 115.151 115.700 0.016 0.000 2.456 57 S HA 0.220 4.691 4.470 0.002 0.000 0.316 57 S C 1.114 175.787 174.600 0.122 0.000 1.089 57 S CA -0.496 57.760 58.200 0.094 0.000 1.101 57 S CB 1.468 64.773 63.200 0.175 0.000 0.995 57 S HN 0.282 nan 8.310 nan 0.000 0.468 58 S N 2.933 118.693 115.700 0.100 0.000 2.489 58 S HA -0.068 4.404 4.470 0.002 0.000 0.228 58 S C 1.377 176.039 174.600 0.104 0.000 0.995 58 S CA 1.011 59.265 58.200 0.089 0.000 0.934 58 S CB -0.663 62.574 63.200 0.061 0.000 0.771 58 S HN 0.846 nan 8.310 nan 0.000 0.522 59 T N -2.330 112.302 114.554 0.130 0.000 3.086 59 T HA 0.218 4.570 4.350 0.002 0.000 0.250 59 T C 0.305 175.098 174.700 0.156 0.000 1.074 59 T CA -0.548 61.623 62.100 0.119 0.000 0.988 59 T CB -0.671 68.262 68.868 0.108 0.000 0.988 59 T HN 0.408 nan 8.240 nan 0.000 0.530 60 Y N 3.416 123.769 120.300 0.089 0.000 2.712 60 Y HA 0.326 4.877 4.550 0.002 0.000 0.333 60 Y C 0.156 176.099 175.900 0.072 0.000 1.225 60 Y CA -0.845 57.317 58.100 0.103 0.000 1.499 60 Y CB 0.340 38.849 38.460 0.083 0.000 1.288 60 Y HN 0.072 nan 8.280 nan 0.000 0.575 61 R N 4.771 124.812 120.500 -0.764 0.000 2.532 61 R HA 0.182 4.523 4.340 0.002 0.000 0.297 61 R C -1.450 174.289 176.300 -0.936 0.000 0.984 61 R CA -1.056 54.630 56.100 -0.689 0.000 0.884 61 R CB 1.328 31.469 30.300 -0.265 0.000 1.182 61 R HN 0.642 nan 8.270 nan 0.000 0.442 62 D N 2.913 122.885 120.400 -0.712 0.000 2.350 62 D HA 0.083 4.724 4.640 0.002 0.000 0.249 62 D C 0.574 176.801 176.300 -0.122 0.000 1.119 62 D CA -0.052 53.776 54.000 -0.287 0.000 0.886 62 D CB 1.304 42.089 40.800 -0.024 0.000 1.195 62 D HN 0.492 nan 8.370 nan 0.000 0.437 63 L N 3.454 124.659 121.223 -0.031 0.000 2.607 63 L HA 0.192 4.534 4.340 0.002 0.000 0.228 63 L C 0.963 177.846 176.870 0.021 0.000 1.123 63 L CA -0.146 54.693 54.840 -0.002 0.000 0.890 63 L CB -0.005 42.069 42.059 0.024 0.000 1.103 63 L HN 0.419 nan 8.230 nan 0.000 0.468 64 R N 0.717 121.238 120.500 0.035 0.000 3.416 64 R HA -0.151 4.191 4.340 0.002 0.000 0.263 64 R C -0.645 175.680 176.300 0.043 0.000 1.053 64 R CA 0.608 56.733 56.100 0.040 0.000 0.705 64 R CB -1.524 28.792 30.300 0.026 0.000 1.124 64 R HN 0.194 nan 8.270 nan 0.000 0.444 65 K N -0.135 120.299 120.400 0.056 0.000 2.464 65 K HA 0.464 4.785 4.320 0.002 0.000 0.253 65 K C 0.408 177.053 176.600 0.076 0.000 0.933 65 K CA -0.292 56.029 56.287 0.057 0.000 0.801 65 K CB 2.327 34.860 32.500 0.054 0.000 1.271 65 K HN 0.175 nan 8.250 nan 0.000 0.430 66 G N 0.000 108.843 108.800 0.070 0.000 2.502 66 G HA2 0.600 4.561 3.960 0.002 0.000 0.305 66 G HA3 0.600 4.561 3.960 0.002 0.000 0.305 66 G C -1.059 173.900 174.900 0.099 0.000 1.190 66 G CA -0.460 44.693 45.100 0.089 0.000 0.933 66 G HN 0.293 nan 8.290 nan 0.000 0.503 67 V N -0.108 119.884 119.914 0.132 0.000 3.000 67 V HA 0.664 4.786 4.120 0.002 0.000 0.300 67 V C -2.169 173.983 176.094 0.097 0.000 1.251 67 V CA -0.913 61.455 62.300 0.113 0.000 0.972 67 V CB 1.912 33.831 31.823 0.159 0.000 1.065 67 V HN 0.912 nan 8.190 nan 0.000 0.431 68 Y N 5.199 125.379 120.300 -0.200 0.000 2.442 68 Y HA 0.828 5.380 4.550 0.002 0.000 0.344 68 Y C -1.353 174.168 175.900 -0.631 0.000 0.976 68 Y CA -0.745 57.135 58.100 -0.366 0.000 1.040 68 Y CB 2.279 40.603 38.460 -0.226 0.000 1.228 68 Y HN 0.487 nan 8.280 nan 0.000 0.451 69 V N 8.492 127.332 119.914 -1.790 0.000 2.524 69 V HA 0.465 4.587 4.120 0.002 0.000 0.297 69 V C -2.588 172.424 176.094 -1.804 0.000 1.035 69 V CA -1.566 59.686 62.300 -1.748 0.000 0.867 69 V CB 1.936 32.650 31.823 -1.849 0.000 1.004 69 V HN 0.686 nan 8.190 nan 0.000 0.426 70 P HA 0.544 nan 4.420 nan 0.000 0.298 70 P C -1.672 175.212 177.300 -0.692 0.000 1.314 70 P CA -0.423 62.192 63.100 -0.809 0.000 0.854 70 P CB 1.422 32.876 31.700 -0.410 0.000 1.019 71 Y N -0.501 119.703 120.300 -0.160 0.000 2.650 71 Y HA 0.286 4.838 4.550 0.002 0.000 0.331 71 Y C 2.352 178.248 175.900 -0.008 0.000 1.082 71 Y CA -0.427 57.646 58.100 -0.046 0.000 1.171 71 Y CB 0.091 38.572 38.460 0.035 0.000 1.326 71 Y HN 0.204 nan 8.280 nan 0.000 0.513 72 T N -0.167 114.505 114.554 0.197 0.000 2.680 72 T HA -0.221 4.130 4.350 0.002 0.000 0.268 72 T C 0.083 174.849 174.700 0.110 0.000 1.033 72 T CA 1.681 63.844 62.100 0.105 0.000 1.152 72 T CB -0.265 68.646 68.868 0.071 0.000 0.859 72 T HN 0.465 nan 8.240 nan 0.000 0.452 73 Q N -0.864 119.031 119.800 0.158 0.000 2.305 73 Q HA 0.527 4.868 4.340 0.002 0.000 0.271 73 Q C -0.215 175.930 176.000 0.241 0.000 1.046 73 Q CA -0.435 55.460 55.803 0.154 0.000 0.798 73 Q CB 2.567 31.373 28.738 0.112 0.000 1.286 73 Q HN 0.452 nan 8.270 nan 0.000 0.435 74 G N 2.079 111.019 108.800 0.233 0.000 2.712 74 G HA2 -0.115 3.846 3.960 0.002 0.000 0.686 74 G HA3 -0.115 3.846 3.960 0.002 0.000 0.686 74 G C -1.241 173.828 174.900 0.281 0.000 1.321 74 G CA -0.406 44.886 45.100 0.320 0.000 0.813 74 G HN 0.678 nan 8.290 nan 0.000 0.599 75 K N -0.462 120.052 120.400 0.189 0.000 2.597 75 K HA 0.754 5.075 4.320 0.002 0.000 0.282 75 K C -0.622 175.941 176.600 -0.061 0.000 0.975 75 K CA -1.008 55.210 56.287 -0.115 0.000 0.867 75 K CB 1.801 34.231 32.500 -0.117 0.000 1.465 75 K HN 1.635 nan 8.250 nan 0.000 0.417 76 W N 0.602 121.713 121.300 -0.316 0.000 3.074 76 W HA 0.546 5.207 4.660 0.002 0.000 0.332 76 W C -1.553 174.898 176.519 -0.113 0.000 1.253 76 W CA -0.752 56.456 57.345 -0.227 0.000 1.180 76 W CB 1.066 30.256 29.460 -0.451 0.000 1.445 76 W HN 0.895 nan 8.180 nan 0.000 0.573 77 E N 1.140 121.622 120.200 0.470 0.000 2.393 77 E HA 0.857 5.209 4.350 0.002 0.000 0.273 77 E C -0.591 176.282 176.600 0.454 0.000 0.918 77 E CA -0.940 55.717 56.400 0.430 0.000 0.773 77 E CB 2.668 32.533 29.700 0.276 0.000 1.275 77 E HN 0.819 nan 8.360 nan 0.000 0.451 78 G N 0.561 109.588 108.800 0.379 0.000 2.489 78 G HA2 0.333 4.294 3.960 0.002 0.000 0.305 78 G HA3 0.333 4.294 3.960 0.002 0.000 0.305 78 G C -1.644 173.370 174.900 0.190 0.000 1.311 78 G CA -0.866 44.373 45.100 0.232 0.000 0.813 78 G HN 0.490 nan 8.290 nan 0.000 0.480 79 E N 0.140 120.424 120.200 0.139 0.000 2.151 79 E HA 0.467 4.818 4.350 0.002 0.000 0.275 79 E C -0.302 176.392 176.600 0.158 0.000 0.936 79 E CA -0.539 55.943 56.400 0.137 0.000 0.777 79 E CB 2.402 32.174 29.700 0.120 0.000 1.108 79 E HN 0.295 nan 8.360 nan 0.000 0.401 80 L N 2.276 123.588 121.223 0.149 0.000 2.426 80 L HA 0.489 4.830 4.340 0.002 0.000 0.271 80 L C 0.752 177.715 176.870 0.155 0.000 1.169 80 L CA 0.139 55.067 54.840 0.146 0.000 0.836 80 L CB 0.632 42.761 42.059 0.118 0.000 1.112 80 L HN 0.698 nan 8.230 nan 0.000 0.465 81 G N 0.554 109.455 108.800 0.169 0.000 2.606 81 G HA2 0.615 4.577 3.960 0.002 0.000 0.300 81 G HA3 0.615 4.577 3.960 0.002 0.000 0.300 81 G C -1.232 173.733 174.900 0.109 0.000 1.360 81 G CA -0.154 45.014 45.100 0.113 0.000 0.783 81 G HN 0.562 nan 8.290 nan 0.000 0.484 82 T N -1.962 112.610 114.554 0.030 0.000 2.907 82 T HA 0.762 5.113 4.350 0.002 0.000 0.292 82 T C -1.468 173.313 174.700 0.136 0.000 1.043 82 T CA -0.642 61.511 62.100 0.089 0.000 1.003 82 T CB 2.862 71.755 68.868 0.042 0.000 1.084 82 T HN 0.597 nan 8.240 nan 0.000 0.483 83 D N -0.057 120.449 120.400 0.177 0.000 2.665 83 D HA 0.367 5.009 4.640 0.002 0.000 0.287 83 D C -0.923 175.471 176.300 0.156 0.000 1.266 83 D CA -0.702 53.417 54.000 0.199 0.000 0.830 83 D CB 1.839 42.819 40.800 0.300 0.000 1.356 83 D HN 0.678 nan 8.370 nan 0.000 0.437 84 L N 0.992 122.298 121.223 0.138 0.000 2.367 84 L HA 0.486 4.828 4.340 0.002 0.000 0.275 84 L C -0.173 176.772 176.870 0.125 0.000 1.129 84 L CA -0.522 54.386 54.840 0.114 0.000 0.839 84 L CB 1.042 43.154 42.059 0.088 0.000 1.133 84 L HN 0.071 nan 8.230 nan 0.000 0.453 85 V N 2.184 122.183 119.914 0.142 0.000 2.735 85 V HA 0.559 4.680 4.120 0.002 0.000 0.310 85 V C -0.263 175.905 176.094 0.123 0.000 1.061 85 V CA -0.428 61.965 62.300 0.154 0.000 0.913 85 V CB 2.179 34.157 31.823 0.258 0.000 1.005 85 V HN 0.842 nan 8.190 nan 0.000 0.428 86 S N 3.408 119.152 115.700 0.073 0.000 2.595 86 S HA 0.737 5.208 4.470 0.002 0.000 0.281 86 S C -0.871 173.738 174.600 0.014 0.000 1.117 86 S CA -0.557 57.673 58.200 0.051 0.000 0.873 86 S CB 1.972 65.189 63.200 0.029 0.000 1.108 86 S HN 0.552 nan 8.310 nan 0.000 0.477 87 I N 2.752 123.330 120.570 0.014 0.000 2.437 87 I HA 0.283 4.455 4.170 0.002 0.000 0.279 87 I C -2.019 174.082 176.117 -0.027 0.000 1.028 87 I CA -2.218 59.078 61.300 -0.006 0.000 1.142 87 I CB 1.831 39.838 38.000 0.011 0.000 1.266 87 I HN 0.392 nan 8.210 nan 0.000 0.461 88 P HA -0.187 nan 4.420 nan 0.000 0.216 88 P C 0.685 177.781 177.300 -0.339 0.000 1.157 88 P CA 1.580 64.549 63.100 -0.219 0.000 0.880 88 P CB 0.070 31.604 31.700 -0.276 0.000 0.791 89 H N -1.287 117.798 119.070 0.026 0.000 2.591 89 H HA 0.472 5.029 4.556 0.002 0.000 0.302 89 H C 1.037 176.383 175.328 0.030 0.000 1.163 89 H CA 0.098 56.162 56.048 0.027 0.000 1.049 89 H CB -0.153 29.624 29.762 0.025 0.000 1.543 89 H HN 0.120 nan 8.280 nan 0.000 0.523 90 G N 0.988 109.833 108.800 0.075 0.000 3.262 90 G HA2 0.325 4.287 3.960 0.002 0.000 0.229 90 G HA3 0.325 4.287 3.960 0.002 0.000 0.229 90 G C -2.506 172.428 174.900 0.056 0.000 1.280 90 G CA -1.283 43.862 45.100 0.075 0.000 0.951 90 G HN -0.056 nan 8.290 nan 0.000 0.589 91 P HA 0.068 nan 4.420 nan 0.000 0.269 91 P C -0.703 176.612 177.300 0.025 0.000 1.215 91 P CA -0.333 62.792 63.100 0.041 0.000 0.780 91 P CB 0.764 32.486 31.700 0.037 0.000 0.898 92 N N 1.819 120.530 118.700 0.019 0.000 2.968 92 N HA 0.204 4.945 4.740 0.002 0.000 0.271 92 N C -0.485 175.031 175.510 0.011 0.000 1.174 92 N CA -0.012 53.044 53.050 0.011 0.000 1.096 92 N CB -0.459 38.033 38.487 0.009 0.000 1.403 92 N HN 0.230 nan 8.380 nan 0.000 0.522 93 V N -0.944 118.977 119.914 0.010 0.000 3.181 93 V HA 0.705 4.826 4.120 0.002 0.000 0.308 93 V C -0.266 175.835 176.094 0.012 0.000 1.214 93 V CA -0.723 61.581 62.300 0.007 0.000 1.053 93 V CB 1.927 33.745 31.823 -0.008 0.000 1.069 93 V HN 0.124 nan 8.190 nan 0.000 0.441 94 T N 1.708 116.267 114.554 0.009 0.000 2.921 94 T HA 0.756 5.107 4.350 0.002 0.000 0.297 94 T C -0.617 174.087 174.700 0.006 0.000 1.013 94 T CA -0.287 61.826 62.100 0.022 0.000 0.990 94 T CB 1.435 70.320 68.868 0.027 0.000 1.023 94 T HN 1.645 nan 8.240 nan 0.000 0.447 95 V N 1.172 121.097 119.914 0.017 0.000 2.962 95 V HA 0.748 4.869 4.120 0.002 0.000 0.313 95 V C -0.403 175.710 176.094 0.032 0.000 1.099 95 V CA -1.553 60.736 62.300 -0.019 0.000 0.971 95 V CB 1.975 33.722 31.823 -0.126 0.000 1.028 95 V HN 0.840 nan 8.190 nan 0.000 0.430 96 R N 2.229 122.739 120.500 0.016 0.000 2.216 96 R HA 0.761 5.102 4.340 0.002 0.000 0.332 96 R C -0.221 176.115 176.300 0.060 0.000 1.056 96 R CA 0.442 56.572 56.100 0.051 0.000 0.901 96 R CB 0.702 31.021 30.300 0.032 0.000 1.039 96 R HN 1.256 nan 8.270 nan 0.000 0.456 97 A N 4.275 127.179 122.820 0.140 0.000 2.413 97 A HA 0.426 4.747 4.320 0.002 0.000 0.307 97 A C -0.986 176.735 177.584 0.229 0.000 1.087 97 A CA -1.079 51.077 52.037 0.198 0.000 0.750 97 A CB 1.225 20.458 19.000 0.389 0.000 1.296 97 A HN 0.784 nan 8.150 nan 0.000 0.423 98 N N 0.485 119.317 118.700 0.220 0.000 2.492 98 N HA 0.342 5.083 4.740 0.002 0.000 0.262 98 N C -0.810 174.854 175.510 0.257 0.000 1.202 98 N CA 0.731 53.904 53.050 0.205 0.000 0.926 98 N CB 0.487 39.080 38.487 0.176 0.000 1.078 98 N HN 0.526 nan 8.380 nan 0.000 0.454 99 I N 0.663 121.324 120.570 0.152 0.000 2.534 99 I HA 0.320 4.492 4.170 0.002 0.000 0.288 99 I C -0.409 175.718 176.117 0.016 0.000 1.077 99 I CA -1.035 60.256 61.300 -0.016 0.000 1.051 99 I CB 1.993 39.928 38.000 -0.109 0.000 1.234 99 I HN 0.361 nan 8.210 nan 0.000 0.425 100 A N 4.884 127.661 122.820 -0.072 0.000 2.279 100 A HA 0.771 5.092 4.320 0.002 0.000 0.306 100 A C 0.228 177.725 177.584 -0.144 0.000 1.300 100 A CA -0.432 51.590 52.037 -0.024 0.000 0.925 100 A CB 0.531 19.562 19.000 0.050 0.000 1.152 100 A HN 0.806 nan 8.150 nan 0.000 0.544 101 A N 3.980 126.805 122.820 0.007 0.000 2.350 101 A HA 0.526 4.847 4.320 0.002 0.000 0.293 101 A C 0.109 177.665 177.584 -0.047 0.000 1.231 101 A CA -0.268 51.780 52.037 0.018 0.000 0.883 101 A CB -0.386 18.660 19.000 0.077 0.000 1.133 101 A HN 0.767 nan 8.150 nan 0.000 0.533 102 I N 3.704 124.196 120.570 -0.131 0.000 2.436 102 I HA 0.067 4.239 4.170 0.002 0.000 0.289 102 I C 1.550 177.676 176.117 0.015 0.000 1.083 102 I CA 0.231 61.463 61.300 -0.113 0.000 1.372 102 I CB 1.093 38.962 38.000 -0.217 0.000 1.408 102 I HN 0.871 nan 8.210 nan 0.000 0.516 103 T N 1.344 115.938 114.554 0.066 0.000 3.023 103 T HA 0.269 4.621 4.350 0.002 0.000 0.249 103 T C 0.530 175.284 174.700 0.090 0.000 1.050 103 T CA -0.013 62.116 62.100 0.049 0.000 1.088 103 T CB 0.297 69.192 68.868 0.044 0.000 0.946 103 T HN 0.559 nan 8.240 nan 0.000 0.480 104 E N 0.770 121.060 120.200 0.150 0.000 2.383 104 E HA 0.629 4.980 4.350 0.002 0.000 0.275 104 E C -1.371 175.368 176.600 0.231 0.000 0.918 104 E CA -0.926 55.578 56.400 0.173 0.000 0.764 104 E CB 2.457 32.239 29.700 0.137 0.000 1.252 104 E HN 0.382 nan 8.360 nan 0.000 0.449 105 S N 0.816 116.661 115.700 0.243 0.000 2.565 105 S HA 0.585 5.057 4.470 0.002 0.000 0.269 105 S C -1.798 172.944 174.600 0.236 0.000 1.153 105 S CA -1.012 57.335 58.200 0.244 0.000 0.835 105 S CB 2.118 65.449 63.200 0.218 0.000 1.122 105 S HN 0.459 nan 8.310 nan 0.000 0.462 106 D N 0.303 120.837 120.400 0.223 0.000 2.686 106 D HA 0.424 5.065 4.640 0.002 0.000 0.249 106 D C -0.768 175.669 176.300 0.228 0.000 1.260 106 D CA -0.388 53.733 54.000 0.202 0.000 0.910 106 D CB 0.970 41.864 40.800 0.156 0.000 1.323 106 D HN 0.741 nan 8.370 nan 0.000 0.561 107 K N 2.005 122.544 120.400 0.232 0.000 3.088 107 K HA -0.258 4.064 4.320 0.002 0.000 0.273 107 K C 0.209 176.968 176.600 0.265 0.000 1.111 107 K CA 0.629 57.052 56.287 0.228 0.000 0.803 107 K CB -1.332 31.277 32.500 0.182 0.000 1.226 107 K HN 0.421 nan 8.250 nan 0.000 0.485 108 F N 0.288 120.279 119.950 0.067 0.000 2.289 108 F HA 0.260 4.789 4.527 0.002 0.000 0.280 108 F C 0.670 176.427 175.800 -0.072 0.000 1.045 108 F CA 0.029 58.013 58.000 -0.026 0.000 1.236 108 F CB 0.256 39.156 39.000 -0.168 0.000 1.116 108 F HN -0.056 nan 8.300 nan 0.000 0.550 109 F N 2.623 122.524 119.950 -0.082 0.000 2.529 109 F HA 0.200 4.729 4.527 0.002 0.000 0.365 109 F C 0.172 175.869 175.800 -0.170 0.000 1.102 109 F CA -0.428 57.338 58.000 -0.390 0.000 1.271 109 F CB 0.253 39.012 39.000 -0.402 0.000 1.120 109 F HN -0.218 nan 8.300 nan 0.000 0.579 110 I N 2.658 123.028 120.570 -0.335 0.000 2.377 110 I HA 0.115 4.286 4.170 0.002 0.000 0.293 110 I C -0.090 175.678 176.117 -0.581 0.000 0.987 110 I CA -0.916 60.185 61.300 -0.331 0.000 1.185 110 I CB 1.220 39.033 38.000 -0.312 0.000 1.341 110 I HN 0.502 nan 8.210 nan 0.000 0.455 111 N N 4.038 122.168 118.700 -0.951 0.000 2.440 111 N HA 0.198 4.939 4.740 0.002 0.000 0.265 111 N C 1.039 176.199 175.510 -0.584 0.000 1.239 111 N CA 1.371 53.714 53.050 -1.179 0.000 0.909 111 N CB 0.411 38.072 38.487 -1.377 0.000 1.066 111 N HN 0.876 nan 8.380 nan 0.000 0.474 112 G N 2.102 110.613 108.800 -0.482 0.000 2.160 112 G HA2 -0.313 3.648 3.960 0.002 0.000 0.251 112 G HA3 -0.313 3.648 3.960 0.002 0.000 0.251 112 G C 0.913 175.627 174.900 -0.311 0.000 1.008 112 G CA 0.815 45.718 45.100 -0.328 0.000 0.724 112 G HN 0.868 nan 8.290 nan 0.000 0.514 113 S N -0.737 114.691 115.700 -0.454 0.000 2.470 113 S HA 0.035 4.507 4.470 0.002 0.000 0.225 113 S C 1.353 175.730 174.600 -0.371 0.000 1.006 113 S CA 1.293 59.246 58.200 -0.412 0.000 0.934 113 S CB -0.267 62.458 63.200 -0.791 0.000 0.778 113 S HN 1.436 nan 8.310 nan 0.000 0.517 114 N N 0.307 118.715 118.700 -0.487 0.000 2.948 114 N HA -0.123 4.618 4.740 0.002 0.000 0.239 114 N C -0.493 174.668 175.510 -0.582 0.000 0.954 114 N CA 0.962 53.743 53.050 -0.448 0.000 0.941 114 N CB -1.255 37.069 38.487 -0.271 0.000 1.101 114 N HN 0.863 nan 8.380 nan 0.000 0.579 115 W N 0.035 121.028 121.300 -0.512 0.000 2.706 115 W HA 0.633 5.294 4.660 0.002 0.000 0.346 115 W C -0.151 176.251 176.519 -0.194 0.000 1.071 115 W CA -0.556 56.539 57.345 -0.415 0.000 1.206 115 W CB 0.541 29.801 29.460 -0.334 0.000 1.413 115 W HN -0.098 nan 8.180 nan 0.000 0.542 116 E N 1.280 121.621 120.200 0.236 0.000 2.630 116 E HA 0.371 4.722 4.350 0.002 0.000 0.218 116 E C 0.469 177.307 176.600 0.397 0.000 0.977 116 E CA -0.023 56.463 56.400 0.144 0.000 1.038 116 E CB 1.382 31.079 29.700 -0.004 0.000 1.051 116 E HN 0.667 nan 8.360 nan 0.000 0.487 117 G N 0.090 109.211 108.800 0.534 0.000 2.548 117 G HA2 0.605 4.566 3.960 0.002 0.000 0.301 117 G HA3 0.605 4.566 3.960 0.002 0.000 0.301 117 G C -1.808 173.234 174.900 0.237 0.000 1.349 117 G CA -0.681 44.637 45.100 0.363 0.000 0.792 117 G HN 0.065 nan 8.290 nan 0.000 0.481 118 I N -0.606 120.069 120.570 0.175 0.000 2.722 118 I HA 0.697 4.868 4.170 0.002 0.000 0.295 118 I C -1.810 174.432 176.117 0.208 0.000 1.161 118 I CA -1.233 60.121 61.300 0.091 0.000 1.032 118 I CB 2.228 40.340 38.000 0.186 0.000 1.244 118 I HN 0.516 nan 8.210 nan 0.000 0.421 119 L N 7.383 128.647 121.223 0.068 0.000 2.324 119 L HA 0.673 5.015 4.340 0.002 0.000 0.274 119 L C -0.189 176.674 176.870 -0.011 0.000 1.012 119 L CA -0.056 54.791 54.840 0.012 0.000 0.859 119 L CB 1.112 43.020 42.059 -0.252 0.000 1.224 119 L HN 0.624 nan 8.230 nan 0.000 0.429 120 G N 5.050 113.909 108.800 0.098 0.000 2.351 120 G HA2 0.401 4.362 3.960 0.002 0.000 0.287 120 G HA3 0.401 4.362 3.960 0.002 0.000 0.287 120 G C 0.387 175.304 174.900 0.028 0.000 1.159 120 G CA -0.382 44.768 45.100 0.083 0.000 0.929 120 G HN 0.730 nan 8.290 nan 0.000 0.435 121 L N 1.967 123.167 121.223 -0.038 0.000 2.640 121 L HA 0.262 4.603 4.340 0.002 0.000 0.230 121 L C 1.876 178.756 176.870 0.017 0.000 1.123 121 L CA -0.120 54.659 54.840 -0.102 0.000 0.900 121 L CB -0.010 41.807 42.059 -0.403 0.000 1.146 121 L HN 0.595 nan 8.230 nan 0.000 0.484 122 A N -0.827 121.982 122.820 -0.018 0.000 2.336 122 A HA 0.415 4.736 4.320 0.002 0.000 0.278 122 A C -0.663 176.725 177.584 -0.326 0.000 1.371 122 A CA -0.089 51.766 52.037 -0.303 0.000 0.842 122 A CB 0.026 18.893 19.000 -0.220 0.000 1.363 122 A HN 0.084 nan 8.150 nan 0.000 0.517 123 Y N -2.067 118.135 120.300 -0.163 0.000 2.374 123 Y HA 0.452 5.003 4.550 0.002 0.000 0.322 123 Y C 1.623 177.516 175.900 -0.013 0.000 1.275 123 Y CA 0.132 58.202 58.100 -0.050 0.000 1.307 123 Y CB 1.081 39.515 38.460 -0.044 0.000 1.282 123 Y HN 0.648 nan 8.280 nan 0.000 0.509 124 A N 0.672 123.614 122.820 0.204 0.000 1.978 124 A HA -0.262 4.060 4.320 0.002 0.000 0.220 124 A C 1.955 179.595 177.584 0.093 0.000 1.170 124 A CA 1.999 54.108 52.037 0.120 0.000 0.636 124 A CB -0.774 18.291 19.000 0.109 0.000 0.810 124 A HN 0.924 nan 8.150 nan 0.000 0.448 125 E N 0.627 120.897 120.200 0.116 0.000 2.171 125 E HA -0.201 4.150 4.350 0.002 0.000 0.197 125 E C 1.462 178.112 176.600 0.084 0.000 0.997 125 E CA 1.792 58.251 56.400 0.099 0.000 0.810 125 E CB -0.408 29.375 29.700 0.138 0.000 0.738 125 E HN 0.815 nan 8.360 nan 0.000 0.467 126 I N -2.872 117.719 120.570 0.034 0.000 3.941 126 I HA 0.480 4.652 4.170 0.002 0.000 0.335 126 I C 0.502 176.580 176.117 -0.063 0.000 1.402 126 I CA -0.463 60.804 61.300 -0.055 0.000 1.112 126 I CB 0.212 38.038 38.000 -0.291 0.000 1.043 126 I HN 0.017 nan 8.210 nan 0.000 0.395 127 A N 2.170 124.984 122.820 -0.010 0.000 2.462 127 A HA 0.510 4.831 4.320 0.002 0.000 0.243 127 A C 0.172 177.747 177.584 -0.015 0.000 1.076 127 A CA -0.187 51.852 52.037 0.004 0.000 0.773 127 A CB 0.343 19.373 19.000 0.049 0.000 1.010 127 A HN 0.350 nan 8.150 nan 0.000 0.493 128 R N 2.312 122.789 120.500 -0.039 0.000 2.598 128 R HA 0.374 4.715 4.340 0.002 0.000 0.279 128 R C -2.020 174.283 176.300 0.004 0.000 0.984 128 R CA -2.338 53.730 56.100 -0.053 0.000 0.999 128 R CB 0.603 30.807 30.300 -0.160 0.000 1.114 128 R HN 0.531 nan 8.270 nan 0.000 0.493 129 P HA -0.079 nan 4.420 nan 0.000 0.225 129 P C -0.558 176.745 177.300 0.005 0.000 1.156 129 P CA 1.056 64.158 63.100 0.003 0.000 0.787 129 P CB 0.401 32.114 31.700 0.021 0.000 0.802 130 D N -2.144 118.266 120.400 0.016 0.000 2.692 130 D HA 0.097 4.739 4.640 0.002 0.000 0.303 130 D C -0.367 175.950 176.300 0.028 0.000 1.278 130 D CA -0.684 53.327 54.000 0.018 0.000 0.852 130 D CB -0.328 40.482 40.800 0.018 0.000 1.375 130 D HN -0.307 nan 8.370 nan 0.000 0.453 131 D N -0.941 119.476 120.400 0.029 0.000 2.371 131 D HA -0.050 4.591 4.640 0.002 0.000 0.234 131 D C 1.167 177.492 176.300 0.041 0.000 1.049 131 D CA 0.614 54.638 54.000 0.039 0.000 0.907 131 D CB -0.280 40.543 40.800 0.038 0.000 0.891 131 D HN 0.287 nan 8.370 nan 0.000 0.531 132 S N -0.704 115.018 115.700 0.036 0.000 2.501 132 S HA 0.028 4.499 4.470 0.002 0.000 0.220 132 S C 0.794 175.421 174.600 0.045 0.000 0.997 132 S CA -0.616 57.605 58.200 0.036 0.000 0.919 132 S CB -0.377 62.840 63.200 0.028 0.000 0.778 132 S HN 0.216 nan 8.310 nan 0.000 0.523 133 L N 3.559 124.814 121.223 0.053 0.000 2.454 133 L HA 0.340 4.682 4.340 0.002 0.000 0.284 133 L C 0.257 177.174 176.870 0.080 0.000 1.139 133 L CA -0.084 54.797 54.840 0.069 0.000 0.911 133 L CB -0.170 41.937 42.059 0.080 0.000 1.262 133 L HN 0.299 nan 8.230 nan 0.000 0.453 134 E N 6.668 126.912 120.200 0.073 0.000 2.493 134 E HA 0.072 4.423 4.350 0.002 0.000 0.255 134 E C -2.125 174.534 176.600 0.098 0.000 0.999 134 E CA -1.400 55.043 56.400 0.072 0.000 0.934 134 E CB 0.551 30.278 29.700 0.045 0.000 0.940 134 E HN 0.434 nan 8.360 nan 0.000 0.473 135 P HA -0.056 nan 4.420 nan 0.000 0.270 135 P C 0.016 177.399 177.300 0.138 0.000 1.223 135 P CA -0.122 63.066 63.100 0.146 0.000 0.785 135 P CB 0.372 32.148 31.700 0.127 0.000 0.923 136 F N 1.962 121.942 119.950 0.050 0.000 2.091 136 F HA -0.249 4.280 4.527 0.002 0.000 0.299 136 F C 1.950 177.725 175.800 -0.041 0.000 1.103 136 F CA 1.622 59.600 58.000 -0.036 0.000 1.228 136 F CB -0.725 38.154 39.000 -0.202 0.000 0.984 136 F HN 0.219 nan 8.300 nan 0.000 0.477 137 F N 1.230 121.094 119.950 -0.143 0.000 2.234 137 F HA -0.113 4.415 4.527 0.002 0.000 0.299 137 F C 1.969 177.650 175.800 -0.198 0.000 1.087 137 F CA 1.993 59.860 58.000 -0.222 0.000 1.340 137 F CB -0.647 38.314 39.000 -0.064 0.000 1.031 137 F HN 0.012 nan 8.300 nan 0.000 0.500 138 D N -0.880 119.535 120.400 0.025 0.000 2.117 138 D HA -0.184 4.457 4.640 0.002 0.000 0.197 138 D C 2.371 178.579 176.300 -0.153 0.000 0.987 138 D CA 1.718 55.714 54.000 -0.007 0.000 0.829 138 D CB -0.202 40.633 40.800 0.059 0.000 0.961 138 D HN 0.151 nan 8.370 nan 0.000 0.460 139 S N 0.181 115.746 115.700 -0.226 0.000 2.356 139 S HA -0.139 4.332 4.470 0.002 0.000 0.223 139 S C 1.801 176.167 174.600 -0.390 0.000 1.032 139 S CA 0.449 58.488 58.200 -0.269 0.000 1.005 139 S CB -0.327 62.717 63.200 -0.261 0.000 0.867 139 S HN 0.191 nan 8.310 nan 0.000 0.449 140 L N 1.936 122.765 121.223 -0.658 0.000 2.012 140 L HA -0.070 4.271 4.340 0.002 0.000 0.210 140 L C 2.156 178.740 176.870 -0.476 0.000 1.073 140 L CA 1.710 56.147 54.840 -0.672 0.000 0.748 140 L CB -0.693 40.770 42.059 -0.993 0.000 0.891 140 L HN 0.147 nan 8.230 nan 0.000 0.431 141 V N -0.465 119.161 119.914 -0.480 0.000 2.453 141 V HA -0.231 3.890 4.120 0.002 0.000 0.247 141 V C 2.557 178.534 176.094 -0.195 0.000 1.048 141 V CA 1.819 63.940 62.300 -0.298 0.000 1.049 141 V CB -0.664 31.048 31.823 -0.186 0.000 0.672 141 V HN 0.453 nan 8.190 nan 0.000 0.457 142 K N -0.218 120.076 120.400 -0.177 0.000 2.103 142 K HA -0.126 4.195 4.320 0.002 0.000 0.204 142 K C 2.089 178.600 176.600 -0.149 0.000 1.052 142 K CA 1.246 57.453 56.287 -0.133 0.000 0.945 142 K CB -0.107 32.334 32.500 -0.098 0.000 0.722 142 K HN 0.510 nan 8.250 nan 0.000 0.443 143 Q N 0.178 119.878 119.800 -0.166 0.000 2.424 143 Q HA -0.009 4.333 4.340 0.002 0.000 0.204 143 Q C 0.625 176.542 176.000 -0.139 0.000 0.933 143 Q CA 0.628 56.348 55.803 -0.138 0.000 0.929 143 Q CB 0.722 29.386 28.738 -0.124 0.000 1.037 143 Q HN 0.321 nan 8.270 nan 0.000 0.511 144 T N -4.407 110.043 114.554 -0.172 0.000 2.716 144 T HA 0.277 4.628 4.350 0.002 0.000 0.286 144 T C -0.060 174.523 174.700 -0.194 0.000 1.052 144 T CA -0.750 61.274 62.100 -0.126 0.000 1.024 144 T CB 0.919 69.735 68.868 -0.086 0.000 1.349 144 T HN 0.002 nan 8.240 nan 0.000 0.525 145 H N -0.989 118.050 119.070 -0.051 0.000 2.551 145 H HA 0.468 5.025 4.556 0.002 0.000 0.271 145 H C 0.369 175.681 175.328 -0.026 0.000 0.984 145 H CA -0.084 55.945 56.048 -0.031 0.000 1.164 145 H CB 0.025 29.778 29.762 -0.015 0.000 1.437 145 H HN 0.295 nan 8.280 nan 0.000 0.550 146 V N 3.548 123.477 119.914 0.025 0.000 2.557 146 V HA -0.019 4.102 4.120 0.002 0.000 0.301 146 V C -1.768 174.338 176.094 0.021 0.000 1.026 146 V CA -1.149 61.156 62.300 0.008 0.000 1.137 146 V CB 0.386 32.161 31.823 -0.081 0.000 0.917 146 V HN 0.211 nan 8.190 nan 0.000 0.484 147 P HA 0.057 nan 4.420 nan 0.000 0.269 147 P C -0.037 177.372 177.300 0.182 0.000 1.215 147 P CA -0.287 62.879 63.100 0.110 0.000 0.780 147 P CB 0.329 32.098 31.700 0.115 0.000 0.898 148 N N 2.226 121.042 118.700 0.194 0.000 3.254 148 N HA 0.193 4.934 4.740 0.002 0.000 0.308 148 N C -0.747 174.959 175.510 0.326 0.000 1.281 148 N CA -0.013 53.232 53.050 0.325 0.000 1.212 148 N CB -1.251 37.376 38.487 0.234 0.000 1.478 148 N HN 0.326 nan 8.380 nan 0.000 0.548 149 L N -1.743 119.706 121.223 0.377 0.000 2.775 149 L HA 0.771 5.112 4.340 0.002 0.000 0.263 149 L C -1.575 175.450 176.870 0.258 0.000 1.017 149 L CA -1.218 53.722 54.840 0.167 0.000 0.891 149 L CB 1.358 43.443 42.059 0.044 0.000 1.482 149 L HN -0.015 nan 8.230 nan 0.000 0.410 150 F N -0.686 119.223 119.950 -0.068 0.000 2.686 150 F HA 0.938 5.467 4.527 0.002 0.000 0.311 150 F C -0.922 174.835 175.800 -0.071 0.000 1.128 150 F CA -0.354 57.610 58.000 -0.060 0.000 0.946 150 F CB 1.498 40.386 39.000 -0.186 0.000 1.336 150 F HN 0.740 nan 8.300 nan 0.000 0.457 151 S N 1.298 117.050 115.700 0.086 0.000 2.569 151 S HA 0.870 5.341 4.470 0.002 0.000 0.280 151 S C -1.587 173.044 174.600 0.052 0.000 1.111 151 S CA -0.883 57.240 58.200 -0.127 0.000 0.887 151 S CB 2.051 64.993 63.200 -0.431 0.000 1.095 151 S HN 0.860 nan 8.310 nan 0.000 0.476 152 L N 1.469 122.673 121.223 -0.030 0.000 2.381 152 L HA 0.552 4.894 4.340 0.002 0.000 0.274 152 L C -0.563 176.356 176.870 0.082 0.000 0.988 152 L CA -0.356 54.518 54.840 0.056 0.000 0.824 152 L CB 2.106 44.202 42.059 0.062 0.000 1.263 152 L HN 0.778 nan 8.230 nan 0.000 0.410 153 Q N 5.023 124.907 119.800 0.140 0.000 2.456 153 Q HA 0.469 4.811 4.340 0.002 0.000 0.252 153 Q C -1.617 174.352 176.000 -0.052 0.000 1.042 153 Q CA -0.551 55.335 55.803 0.139 0.000 0.766 153 Q CB 1.132 29.977 28.738 0.178 0.000 1.196 153 Q HN 0.615 nan 8.270 nan 0.000 0.504 154 L N 3.333 124.464 121.223 -0.153 0.000 2.264 154 L HA 0.487 4.829 4.340 0.002 0.000 0.289 154 L C -0.503 176.285 176.870 -0.137 0.000 1.044 154 L CA -0.804 53.799 54.840 -0.394 0.000 0.807 154 L CB 1.108 42.754 42.059 -0.689 0.000 1.192 154 L HN 0.612 nan 8.230 nan 0.000 0.425 155 c N 2.833 121.423 118.600 -0.016 0.000 2.329 155 c HA 0.597 5.168 4.570 0.002 0.000 0.329 155 c C 1.390 175.564 174.090 0.139 0.000 1.275 155 c CA -0.611 55.745 56.329 0.045 0.000 1.726 155 c CB 0.772 43.297 42.510 0.023 0.000 2.291 155 c HN 1.029 nan 8.230 nan 0.000 0.514 156 G N 1.940 110.784 108.800 0.073 0.000 3.107 156 G HA2 0.477 4.438 3.960 0.002 0.000 0.155 156 G HA3 0.477 4.438 3.960 0.002 0.000 0.155 156 G C 0.453 175.379 174.900 0.044 0.000 1.875 156 G CA 0.633 45.781 45.100 0.080 0.000 1.004 156 G HN 1.055 nan 8.290 nan 0.000 0.480 170 V N 0.395 120.291 119.914 -0.031 0.000 5.003 170 V HA 0.728 4.849 4.120 0.002 0.000 0.132 170 V C 1.270 177.383 176.094 0.032 0.000 1.227 170 V CA 0.956 63.252 62.300 -0.007 0.000 1.094 170 V CB 0.232 32.035 31.823 -0.034 0.000 1.358 170 V HN 1.592 nan 8.190 nan 0.000 0.637 171 G N -0.592 108.242 108.800 0.058 0.000 2.710 171 G HA2 0.454 4.415 3.960 0.002 0.000 0.668 171 G HA3 0.454 4.415 3.960 0.002 0.000 0.668 171 G C 0.039 175.033 174.900 0.156 0.000 1.320 171 G CA -0.276 44.870 45.100 0.078 0.000 0.860 171 G HN 1.850 nan 8.290 nan 0.000 0.538 172 G N -1.906 106.926 108.800 0.053 0.000 2.325 172 G HA2 0.793 4.754 3.960 0.002 0.000 0.295 172 G HA3 0.793 4.754 3.960 0.002 0.000 0.295 172 G C -0.845 174.045 174.900 -0.017 0.000 1.274 172 G CA 0.772 45.869 45.100 -0.006 0.000 0.857 172 G HN 1.915 nan 8.290 nan 0.000 0.499 173 S N -0.360 115.334 115.700 -0.010 0.000 2.538 173 S HA 0.670 5.141 4.470 0.002 0.000 0.288 173 S C -0.559 174.070 174.600 0.048 0.000 1.108 173 S CA -0.486 57.729 58.200 0.025 0.000 0.971 173 S CB 1.726 64.956 63.200 0.050 0.000 1.041 173 S HN 0.813 nan 8.310 nan 0.000 0.483 174 M N 4.440 124.070 119.600 0.050 0.000 2.023 174 M HA 0.469 4.950 4.480 0.002 0.000 0.325 174 M C -1.669 174.701 176.300 0.117 0.000 0.963 174 M CA -0.683 54.660 55.300 0.072 0.000 0.928 174 M CB 0.179 32.781 32.600 0.004 0.000 1.429 174 M HN 0.449 nan 8.290 nan 0.000 0.404 175 I N 6.701 127.373 120.570 0.170 0.000 2.308 175 I HA 0.229 4.400 4.170 0.002 0.000 0.293 175 I C -0.108 176.138 176.117 0.216 0.000 1.078 175 I CA -0.217 61.190 61.300 0.179 0.000 1.292 175 I CB -0.079 38.045 38.000 0.206 0.000 1.423 175 I HN 0.728 nan 8.210 nan 0.000 0.493 176 I N 5.558 126.251 120.570 0.206 0.000 2.337 176 I HA 0.349 4.520 4.170 0.002 0.000 0.291 176 I C 1.198 177.467 176.117 0.253 0.000 1.046 176 I CA 0.192 61.661 61.300 0.282 0.000 1.324 176 I CB 0.956 39.094 38.000 0.230 0.000 1.409 176 I HN 0.861 nan 8.210 nan 0.000 0.494 177 G N 3.894 112.889 108.800 0.325 0.000 2.159 177 G HA2 -0.053 3.908 3.960 0.002 0.000 0.227 177 G HA3 -0.053 3.908 3.960 0.002 0.000 0.227 177 G C 0.198 175.205 174.900 0.177 0.000 0.986 177 G CA -0.283 44.959 45.100 0.238 0.000 0.651 177 G HN 1.184 nan 8.290 nan 0.000 0.523 178 G N -1.237 107.664 108.800 0.168 0.000 2.341 178 G HA2 0.575 4.536 3.960 0.002 0.000 0.299 178 G HA3 0.575 4.536 3.960 0.002 0.000 0.299 178 G C -1.560 173.407 174.900 0.111 0.000 1.274 178 G CA -0.338 44.837 45.100 0.124 0.000 0.853 178 G HN 0.784 nan 8.290 nan 0.000 0.493 179 I N 0.953 121.583 120.570 0.099 0.000 2.465 179 I HA 0.360 4.531 4.170 0.002 0.000 0.291 179 I C -1.290 174.875 176.117 0.079 0.000 1.014 179 I CA -0.669 60.695 61.300 0.106 0.000 1.093 179 I CB 2.238 40.238 38.000 0.001 0.000 1.267 179 I HN 0.364 nan 8.210 nan 0.000 0.431 180 D N 5.316 125.811 120.400 0.157 0.000 2.414 180 D HA 0.193 4.834 4.640 0.002 0.000 0.232 180 D C 0.865 177.123 176.300 -0.071 0.000 1.070 180 D CA -0.260 53.765 54.000 0.041 0.000 0.839 180 D CB 0.838 41.665 40.800 0.045 0.000 1.079 180 D HN 0.522 nan 8.370 nan 0.000 0.521 181 H N 1.650 120.730 119.070 0.018 0.000 2.521 181 H HA -0.083 4.474 4.556 0.002 0.000 0.286 181 H C 1.729 176.833 175.328 -0.373 0.000 1.034 181 H CA 1.076 57.008 56.048 -0.192 0.000 1.278 181 H CB 0.390 30.063 29.762 -0.148 0.000 1.386 181 H HN 0.390 nan 8.280 nan 0.000 0.567 182 S N 0.481 116.105 115.700 -0.126 0.000 2.561 182 S HA 0.022 4.493 4.470 0.002 0.000 0.225 182 S C 1.808 176.288 174.600 -0.199 0.000 0.977 182 S CA 0.127 58.236 58.200 -0.150 0.000 0.926 182 S CB -0.365 62.788 63.200 -0.078 0.000 0.769 182 S HN 0.289 nan 8.310 nan 0.000 0.533 183 L N 0.383 121.433 121.223 -0.288 0.000 2.592 183 L HA 0.340 4.682 4.340 0.002 0.000 0.227 183 L C 0.269 176.977 176.870 -0.270 0.000 1.127 183 L CA -0.197 54.438 54.840 -0.342 0.000 0.884 183 L CB -0.331 41.374 42.059 -0.590 0.000 1.065 183 L HN 0.585 nan 8.230 nan 0.000 0.457 184 Y N -2.358 117.760 120.300 -0.305 0.000 2.625 184 Y HA 0.651 5.203 4.550 0.002 0.000 0.338 184 Y C -0.329 175.543 175.900 -0.047 0.000 1.123 184 Y CA -1.449 56.567 58.100 -0.140 0.000 1.046 184 Y CB 0.921 39.342 38.460 -0.066 0.000 1.299 184 Y HN -0.085 nan 8.280 nan 0.000 0.464 185 T N -0.877 113.751 114.554 0.122 0.000 2.942 185 T HA 0.803 5.154 4.350 0.002 0.000 0.289 185 T C 0.462 175.282 174.700 0.201 0.000 1.044 185 T CA -0.264 61.860 62.100 0.040 0.000 1.023 185 T CB 1.054 69.923 68.868 0.002 0.000 1.123 185 T HN 2.285 nan 8.240 nan 0.000 0.512 186 G N 1.239 110.116 108.800 0.129 0.000 2.645 186 G HA2 -0.083 3.878 3.960 0.002 0.000 0.246 186 G HA3 -0.083 3.878 3.960 0.002 0.000 0.246 186 G C -0.176 174.875 174.900 0.252 0.000 1.322 186 G CA -0.264 44.938 45.100 0.170 0.000 0.898 186 G HN 1.216 nan 8.290 nan 0.000 0.573 187 S N -0.629 115.193 115.700 0.204 0.000 2.616 187 S HA 0.617 5.088 4.470 0.002 0.000 0.277 187 S C 0.547 175.136 174.600 -0.019 0.000 1.234 187 S CA -0.552 57.696 58.200 0.080 0.000 1.028 187 S CB 1.391 64.534 63.200 -0.094 0.000 0.988 187 S HN 0.632 nan 8.310 nan 0.000 0.522 188 L N 2.158 123.249 121.223 -0.220 0.000 2.331 188 L HA 0.315 4.657 4.340 0.002 0.000 0.278 188 L C -1.058 175.393 176.870 -0.699 0.000 1.106 188 L CA -0.145 54.409 54.840 -0.476 0.000 0.824 188 L CB 0.443 42.155 42.059 -0.577 0.000 1.142 188 L HN 0.651 nan 8.230 nan 0.000 0.443 189 W N 2.998 123.857 121.300 -0.735 0.000 2.529 189 W HA 0.446 5.108 4.660 0.002 0.000 0.321 189 W C -0.696 175.214 176.519 -1.014 0.000 1.047 189 W CA -0.244 56.550 57.345 -0.918 0.000 1.216 189 W CB 1.025 29.607 29.460 -1.463 0.000 1.357 189 W HN 0.215 nan 8.180 nan 0.000 0.489 190 Y N 1.495 121.711 120.300 -0.140 0.000 2.409 190 Y HA 0.555 5.106 4.550 0.002 0.000 0.339 190 Y C 0.523 176.672 175.900 0.415 0.000 1.033 190 Y CA -0.741 57.408 58.100 0.082 0.000 1.094 190 Y CB 2.288 40.748 38.460 0.001 0.000 1.210 190 Y HN 0.157 nan 8.280 nan 0.000 0.456 191 T N 4.677 119.576 114.554 0.574 0.000 2.861 191 T HA 0.485 4.836 4.350 0.002 0.000 0.287 191 T C -2.923 171.949 174.700 0.286 0.000 1.003 191 T CA -2.630 59.735 62.100 0.441 0.000 0.977 191 T CB 1.116 70.206 68.868 0.370 0.000 0.996 191 T HN 0.221 nan 8.240 nan 0.000 0.448 192 P HA 0.248 nan 4.420 nan 0.000 0.268 192 P C -0.459 176.944 177.300 0.172 0.000 1.204 192 P CA -0.121 63.076 63.100 0.163 0.000 0.768 192 P CB 0.215 31.992 31.700 0.128 0.000 0.842 193 I N 3.718 124.392 120.570 0.174 0.000 2.436 193 I HA 0.105 4.276 4.170 0.002 0.000 0.289 193 I C 2.008 178.222 176.117 0.161 0.000 1.083 193 I CA 0.061 61.486 61.300 0.208 0.000 1.372 193 I CB 0.441 38.595 38.000 0.257 0.000 1.408 193 I HN 0.434 nan 8.210 nan 0.000 0.516 194 R N 5.923 126.531 120.500 0.181 0.000 2.081 194 R HA 0.018 4.359 4.340 0.002 0.000 0.235 194 R C 0.750 177.117 176.300 0.112 0.000 1.131 194 R CA 1.223 57.410 56.100 0.146 0.000 0.960 194 R CB 0.291 30.697 30.300 0.176 0.000 0.856 194 R HN 0.618 nan 8.270 nan 0.000 0.436 195 R N 0.073 120.671 120.500 0.165 0.000 2.561 195 R HA 0.089 4.431 4.340 0.002 0.000 0.266 195 R C -1.646 174.739 176.300 0.141 0.000 1.091 195 R CA -0.470 55.674 56.100 0.074 0.000 0.927 195 R CB 1.542 31.816 30.300 -0.043 0.000 1.240 195 R HN 0.056 nan 8.270 nan 0.000 0.449 196 E N 4.880 124.991 120.200 -0.148 0.000 1.802 196 E HA 0.069 4.420 4.350 0.002 0.000 0.265 196 E C -0.177 176.335 176.600 -0.146 0.000 1.168 196 E CA 0.054 56.093 56.400 -0.602 0.000 1.033 196 E CB 0.233 29.278 29.700 -1.093 0.000 1.095 196 E HN 0.470 nan 8.360 nan 0.000 0.436 197 W N 1.674 122.902 121.300 -0.119 0.000 4.559 197 W HA 0.181 4.842 4.660 0.002 0.000 0.172 197 W C -0.204 176.309 176.519 -0.009 0.000 3.305 197 W CA -0.325 57.010 57.345 -0.017 0.000 1.529 197 W CB -0.648 28.795 29.460 -0.028 0.000 1.951 197 W HN 0.039 nan 8.180 nan 0.000 0.514 198 Y N 0.932 120.932 120.300 -0.500 0.000 2.258 198 Y HA 0.192 4.743 4.550 0.002 0.000 0.345 198 Y C 0.051 175.852 175.900 -0.164 0.000 1.303 198 Y CA 0.011 57.858 58.100 -0.421 0.000 1.537 198 Y CB -0.013 38.043 38.460 -0.674 0.000 1.383 198 Y HN -0.143 nan 8.280 nan 0.000 0.606 199 Y N 1.007 121.496 120.300 0.315 0.000 2.568 199 Y HA 0.090 4.642 4.550 0.002 0.000 0.338 199 Y C 0.430 176.474 175.900 0.241 0.000 1.245 199 Y CA -0.223 58.082 58.100 0.341 0.000 1.667 199 Y CB -0.333 38.356 38.460 0.381 0.000 1.568 199 Y HN 0.416 nan 8.280 nan 0.000 0.471 200 E N 3.031 123.426 120.200 0.325 0.000 2.227 200 E HA 0.509 4.860 4.350 0.002 0.000 0.282 200 E C -0.843 175.908 176.600 0.252 0.000 1.015 200 E CA -0.643 55.916 56.400 0.266 0.000 0.823 200 E CB 0.959 30.897 29.700 0.396 0.000 1.081 200 E HN 0.420 nan 8.360 nan 0.000 0.396 201 V N 1.482 121.510 119.914 0.190 0.000 3.156 201 V HA 0.635 4.757 4.120 0.002 0.000 0.311 201 V C -0.499 175.664 176.094 0.116 0.000 1.208 201 V CA -1.010 61.383 62.300 0.155 0.000 1.063 201 V CB 1.642 33.548 31.823 0.139 0.000 1.098 201 V HN 0.631 nan 8.190 nan 0.000 0.452 202 I N 1.583 122.202 120.570 0.082 0.000 2.389 202 I HA 0.482 4.654 4.170 0.002 0.000 0.288 202 I C -0.697 175.426 176.117 0.009 0.000 0.999 202 I CA -0.473 60.868 61.300 0.068 0.000 1.129 202 I CB 1.839 39.888 38.000 0.080 0.000 1.288 202 I HN 0.498 nan 8.210 nan 0.000 0.444 203 I N 6.765 127.348 120.570 0.022 0.000 2.342 203 I HA 0.112 4.283 4.170 0.002 0.000 0.291 203 I C 1.076 177.224 176.117 0.052 0.000 1.010 203 I CA -0.238 61.043 61.300 -0.032 0.000 1.308 203 I CB 1.533 39.500 38.000 -0.054 0.000 1.400 203 I HN 0.487 nan 8.210 nan 0.000 0.488 204 V N 2.824 122.735 119.914 -0.005 0.000 3.605 204 V HA 0.422 4.543 4.120 0.002 0.000 0.284 204 V C 0.461 176.567 176.094 0.021 0.000 1.386 204 V CA -0.028 62.296 62.300 0.040 0.000 1.053 204 V CB -0.116 31.704 31.823 -0.005 0.000 0.857 204 V HN 0.890 nan 8.190 nan 0.000 0.436 205 R N -0.255 120.193 120.500 -0.087 0.000 2.725 205 R HA 0.601 4.943 4.340 0.002 0.000 0.254 205 R C -2.517 173.599 176.300 -0.307 0.000 1.076 205 R CA -0.344 55.633 56.100 -0.206 0.000 0.940 205 R CB 2.373 32.362 30.300 -0.518 0.000 1.260 205 R HN 0.058 nan 8.270 nan 0.000 0.466 206 V N 3.025 122.696 119.914 -0.404 0.000 2.656 206 V HA 0.513 4.634 4.120 0.002 0.000 0.307 206 V C -0.596 175.423 176.094 -0.125 0.000 1.051 206 V CA -0.719 61.391 62.300 -0.316 0.000 0.893 206 V CB 1.947 33.438 31.823 -0.553 0.000 0.999 206 V HN 0.762 nan 8.190 nan 0.000 0.426 207 E N 4.203 124.381 120.200 -0.035 0.000 2.288 207 E HA 0.608 4.959 4.350 0.002 0.000 0.268 207 E C -1.480 175.112 176.600 -0.014 0.000 0.885 207 E CA -0.865 55.529 56.400 -0.010 0.000 0.767 207 E CB 2.759 32.486 29.700 0.044 0.000 1.220 207 E HN 0.387 nan 8.360 nan 0.000 0.427 208 I N 2.666 123.233 120.570 -0.005 0.000 2.378 208 I HA 0.191 4.362 4.170 0.002 0.000 0.291 208 I C 0.085 176.220 176.117 0.030 0.000 0.992 208 I CA -0.737 60.570 61.300 0.011 0.000 1.154 208 I CB 0.986 38.989 38.000 0.004 0.000 1.315 208 I HN 0.586 nan 8.210 nan 0.000 0.448 209 N N 4.954 123.685 118.700 0.052 0.000 2.716 209 N HA -0.219 4.523 4.740 0.002 0.000 0.250 209 N C 1.171 176.705 175.510 0.040 0.000 1.033 209 N CA 1.374 54.457 53.050 0.055 0.000 0.727 209 N CB -0.765 37.756 38.487 0.057 0.000 0.950 209 N HN 1.141 nan 8.380 nan 0.000 0.541 210 G N -1.431 107.391 108.800 0.037 0.000 2.179 210 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 210 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 210 G C -0.081 174.831 174.900 0.021 0.000 0.977 210 G CA 0.712 45.833 45.100 0.036 0.000 0.641 210 G HN 0.691 nan 8.290 nan 0.000 0.533 211 Q N 1.248 121.055 119.800 0.012 0.000 2.314 211 Q HA 0.519 4.860 4.340 0.002 0.000 0.259 211 Q C -0.189 175.804 176.000 -0.011 0.000 0.951 211 Q CA -0.664 55.138 55.803 -0.000 0.000 0.909 211 Q CB 0.898 29.636 28.738 0.000 0.000 1.236 211 Q HN 0.225 nan 8.270 nan 0.000 0.444 212 D N 3.675 124.060 120.400 -0.024 0.000 2.455 212 D HA -0.046 4.596 4.640 0.002 0.000 0.241 212 D C 0.648 176.944 176.300 -0.006 0.000 1.138 212 D CA 0.326 54.305 54.000 -0.035 0.000 0.877 212 D CB 0.980 41.749 40.800 -0.052 0.000 1.187 212 D HN 0.803 nan 8.370 nan 0.000 0.451 213 L N 3.005 124.239 121.223 0.018 0.000 2.275 213 L HA -0.099 4.242 4.340 0.002 0.000 0.215 213 L C 0.935 177.838 176.870 0.054 0.000 1.119 213 L CA 0.671 55.540 54.840 0.048 0.000 0.790 213 L CB -0.212 41.911 42.059 0.106 0.000 0.919 213 L HN 0.605 nan 8.230 nan 0.000 0.443 214 K N 0.390 120.823 120.400 0.055 0.000 3.239 214 K HA -0.162 4.159 4.320 0.002 0.000 0.270 214 K C -0.529 176.069 176.600 -0.004 0.000 1.083 214 K CA 0.498 56.795 56.287 0.017 0.000 0.782 214 K CB -1.341 31.156 32.500 -0.005 0.000 1.290 214 K HN 0.287 nan 8.250 nan 0.000 0.474 215 M N 0.048 119.642 119.600 -0.010 0.000 2.662 215 M HA 0.242 4.723 4.480 0.002 0.000 0.310 215 M C 0.031 176.187 176.300 -0.238 0.000 1.204 215 M CA -1.037 54.175 55.300 -0.147 0.000 0.891 215 M CB 1.382 33.838 32.600 -0.240 0.000 1.732 215 M HN 0.035 nan 8.290 nan 0.000 0.467 216 D N 1.275 121.532 120.400 -0.239 0.000 2.450 216 D HA 0.007 4.648 4.640 0.002 0.000 0.247 216 D C 1.081 177.156 176.300 -0.375 0.000 1.162 216 D CA -0.102 53.768 54.000 -0.218 0.000 0.879 216 D CB 1.082 41.785 40.800 -0.162 0.000 1.163 216 D HN 0.850 nan 8.370 nan 0.000 0.472 217 c N 3.792 122.236 118.600 -0.260 0.000 2.422 217 c HA 0.013 4.584 4.570 0.002 0.000 0.286 217 c C 2.088 176.070 174.090 -0.180 0.000 1.412 217 c CA -0.127 56.049 56.329 -0.255 0.000 1.786 217 c CB -0.649 41.897 42.510 0.060 0.000 1.835 217 c HN 0.609 nan 8.230 nan 0.000 0.533 218 K N 0.870 121.197 120.400 -0.122 0.000 2.147 218 K HA -0.105 4.217 4.320 0.002 0.000 0.205 218 K C 2.143 178.719 176.600 -0.040 0.000 1.049 218 K CA 1.428 57.709 56.287 -0.010 0.000 0.936 218 K CB -0.142 32.373 32.500 0.025 0.000 0.722 218 K HN 0.549 nan 8.250 nan 0.000 0.446 219 E N 0.186 120.257 120.200 -0.215 0.000 2.118 219 E HA -0.195 4.156 4.350 0.002 0.000 0.195 219 E C 1.828 178.399 176.600 -0.047 0.000 0.992 219 E CA 1.377 57.665 56.400 -0.188 0.000 0.804 219 E CB -0.333 29.183 29.700 -0.306 0.000 0.741 219 E HN 0.551 nan 8.360 nan 0.000 0.458 220 Y N 0.718 121.043 120.300 0.042 0.000 2.352 220 Y HA -0.048 4.503 4.550 0.002 0.000 0.292 220 Y C 1.398 177.322 175.900 0.041 0.000 1.136 220 Y CA 0.420 58.538 58.100 0.030 0.000 1.227 220 Y CB 0.149 38.611 38.460 0.003 0.000 0.991 220 Y HN 0.017 nan 8.280 nan 0.000 0.545 221 N N -0.960 117.857 118.700 0.195 0.000 2.338 221 N HA -0.003 4.739 4.740 0.002 0.000 0.251 221 N C -1.227 174.363 175.510 0.134 0.000 1.199 221 N CA -0.067 53.077 53.050 0.156 0.000 0.879 221 N CB 0.292 38.883 38.487 0.174 0.000 1.159 221 N HN 0.198 nan 8.380 nan 0.000 0.514 222 Y N 2.914 123.162 120.300 -0.086 0.000 2.385 222 Y HA 0.175 4.726 4.550 0.002 0.000 0.341 222 Y C 0.620 176.365 175.900 -0.259 0.000 0.965 222 Y CA -1.202 56.710 58.100 -0.313 0.000 1.180 222 Y CB 0.571 38.852 38.460 -0.298 0.000 1.139 222 Y HN 0.009 nan 8.280 nan 0.000 0.502 223 D N 4.127 124.128 120.400 -0.666 0.000 2.363 223 D HA 0.099 4.740 4.640 0.002 0.000 0.214 223 D C -0.477 175.799 176.300 -0.041 0.000 1.093 223 D CA 0.052 53.721 54.000 -0.553 0.000 0.837 223 D CB 0.164 40.641 40.800 -0.538 0.000 0.948 223 D HN 0.637 nan 8.370 nan 0.000 0.507 224 K N -2.109 118.264 120.400 -0.044 0.000 2.658 224 K HA 0.550 4.872 4.320 0.002 0.000 0.293 224 K C -1.619 174.975 176.600 -0.010 0.000 1.026 224 K CA -0.852 55.469 56.287 0.057 0.000 0.871 224 K CB 1.123 33.664 32.500 0.069 0.000 1.524 224 K HN -0.193 nan 8.250 nan 0.000 0.400 225 S N 1.030 116.747 115.700 0.028 0.000 2.561 225 S HA 0.628 5.100 4.470 0.002 0.000 0.303 225 S C -0.604 173.998 174.600 0.004 0.000 1.110 225 S CA -0.847 57.357 58.200 0.007 0.000 1.034 225 S CB 0.494 63.721 63.200 0.046 0.000 1.010 225 S HN 0.563 nan 8.310 nan 0.000 0.482 226 I N -0.291 120.258 120.570 -0.036 0.000 2.892 226 I HA 0.797 4.968 4.170 0.002 0.000 0.306 226 I C -1.197 174.977 176.117 0.094 0.000 1.078 226 I CA -1.245 60.063 61.300 0.013 0.000 1.032 226 I CB 1.860 39.773 38.000 -0.144 0.000 1.229 226 I HN 0.237 nan 8.210 nan 0.000 0.435 227 V N 2.795 122.833 119.914 0.206 0.000 2.350 227 V HA 0.386 4.508 4.120 0.002 0.000 0.276 227 V C -0.918 175.335 176.094 0.265 0.000 1.028 227 V CA 0.077 62.517 62.300 0.234 0.000 0.860 227 V CB 0.868 32.839 31.823 0.247 0.000 0.990 227 V HN 0.748 nan 8.190 nan 0.000 0.453 228 D N 2.909 123.416 120.400 0.178 0.000 2.421 228 D HA 0.230 4.871 4.640 0.002 0.000 0.254 228 D C 1.109 177.468 176.300 0.099 0.000 1.238 228 D CA -0.067 54.018 54.000 0.142 0.000 0.919 228 D CB 1.915 42.776 40.800 0.102 0.000 1.152 228 D HN 0.467 nan 8.370 nan 0.000 0.552 229 S N 1.413 117.156 115.700 0.071 0.000 2.469 229 S HA -0.035 4.436 4.470 0.002 0.000 0.238 229 S C 1.784 176.403 174.600 0.033 0.000 0.998 229 S CA 0.764 58.984 58.200 0.034 0.000 0.957 229 S CB 0.006 63.183 63.200 -0.038 0.000 0.764 229 S HN 0.411 nan 8.310 nan 0.000 0.514 230 G N 0.291 109.096 108.800 0.008 0.000 3.042 230 G HA2 0.295 4.256 3.960 0.002 0.000 0.212 230 G HA3 0.295 4.256 3.960 0.002 0.000 0.212 230 G C 0.102 174.994 174.900 -0.012 0.000 1.166 230 G CA -0.055 45.023 45.100 -0.035 0.000 0.767 230 G HN 0.473 nan 8.290 nan 0.000 0.546 231 T N 0.085 114.656 114.554 0.028 0.000 2.824 231 T HA 0.371 4.723 4.350 0.002 0.000 0.280 231 T C 1.308 176.039 174.700 0.052 0.000 0.995 231 T CA -0.342 61.777 62.100 0.031 0.000 1.009 231 T CB 1.984 70.869 68.868 0.029 0.000 0.955 231 T HN -0.044 nan 8.240 nan 0.000 0.452 232 T N 3.035 117.617 114.554 0.047 0.000 2.732 232 T HA -0.002 4.349 4.350 0.002 0.000 0.261 232 T C 1.055 175.786 174.700 0.051 0.000 1.040 232 T CA 0.921 63.057 62.100 0.060 0.000 1.145 232 T CB -0.076 68.820 68.868 0.047 0.000 0.866 232 T HN 0.390 nan 8.240 nan 0.000 0.427 233 N N 1.107 119.821 118.700 0.024 0.000 2.463 233 N HA 0.373 5.115 4.740 0.002 0.000 0.270 233 N C -0.751 174.761 175.510 0.004 0.000 1.205 233 N CA -0.740 52.311 53.050 0.001 0.000 0.974 233 N CB 0.369 38.836 38.487 -0.033 0.000 1.197 233 N HN 0.089 nan 8.380 nan 0.000 0.504 234 L N 1.261 122.478 121.223 -0.011 0.000 2.361 234 L HA 0.243 4.584 4.340 0.002 0.000 0.278 234 L C -0.218 176.637 176.870 -0.025 0.000 1.113 234 L CA 0.316 55.148 54.840 -0.013 0.000 0.849 234 L CB -0.144 41.900 42.059 -0.025 0.000 1.155 234 L HN 0.369 nan 8.230 nan 0.000 0.452 235 R N 5.876 126.365 120.500 -0.019 0.000 2.445 235 R HA 0.695 5.037 4.340 0.002 0.000 0.308 235 R C -1.235 175.063 176.300 -0.003 0.000 0.961 235 R CA -0.730 55.352 56.100 -0.029 0.000 0.862 235 R CB 1.484 31.752 30.300 -0.054 0.000 1.144 235 R HN 0.619 nan 8.270 nan 0.000 0.447 236 L N 3.520 124.765 121.223 0.037 0.000 2.341 236 L HA 0.563 4.905 4.340 0.002 0.000 0.267 236 L C -2.310 174.606 176.870 0.076 0.000 1.009 236 L CA -2.740 52.155 54.840 0.092 0.000 0.819 236 L CB 2.203 44.380 42.059 0.197 0.000 1.323 236 L HN 0.284 nan 8.230 nan 0.000 0.425 237 P HA 0.002 nan 4.420 nan 0.000 0.267 237 P C 0.215 177.600 177.300 0.142 0.000 1.200 237 P CA -0.187 62.961 63.100 0.080 0.000 0.772 237 P CB 0.698 32.471 31.700 0.122 0.000 0.855 238 K N 3.403 123.870 120.400 0.112 0.000 2.032 238 K HA -0.294 4.027 4.320 0.002 0.000 0.218 238 K C 1.784 178.500 176.600 0.193 0.000 1.054 238 K CA 2.183 58.559 56.287 0.148 0.000 0.941 238 K CB -0.225 32.336 32.500 0.102 0.000 0.720 238 K HN 0.241 nan 8.250 nan 0.000 0.449 239 K N -0.009 120.473 120.400 0.138 0.000 2.097 239 K HA -0.095 4.226 4.320 0.002 0.000 0.205 239 K C 1.873 178.534 176.600 0.102 0.000 1.050 239 K CA 1.338 57.681 56.287 0.094 0.000 0.938 239 K CB 0.153 32.678 32.500 0.040 0.000 0.718 239 K HN 0.078 nan 8.250 nan 0.000 0.442 240 V N 0.853 120.853 119.914 0.143 0.000 2.379 240 V HA -0.187 3.935 4.120 0.002 0.000 0.245 240 V C 1.950 178.134 176.094 0.151 0.000 1.044 240 V CA 1.521 63.921 62.300 0.166 0.000 1.036 240 V CB -0.591 31.375 31.823 0.238 0.000 0.664 240 V HN 0.313 nan 8.190 nan 0.000 0.453 241 F N 1.586 121.569 119.950 0.054 0.000 2.126 241 F HA -0.198 4.331 4.527 0.002 0.000 0.299 241 F C 2.324 178.152 175.800 0.047 0.000 1.096 241 F CA 2.135 60.165 58.000 0.051 0.000 1.255 241 F CB -0.183 38.849 39.000 0.052 0.000 0.997 241 F HN 0.225 nan 8.300 nan 0.000 0.479 242 E N 0.230 120.445 120.200 0.026 0.000 2.047 242 E HA -0.164 4.188 4.350 0.002 0.000 0.191 242 E C 2.413 178.926 176.600 -0.145 0.000 0.987 242 E CA 0.998 57.344 56.400 -0.090 0.000 0.799 242 E CB -0.489 29.236 29.700 0.041 0.000 0.752 242 E HN 0.488 nan 8.360 nan 0.000 0.449 243 A N 1.570 124.350 122.820 -0.067 0.000 1.933 243 A HA -0.142 4.180 4.320 0.002 0.000 0.218 243 A C 2.374 179.896 177.584 -0.103 0.000 1.175 243 A CA 1.765 53.764 52.037 -0.063 0.000 0.628 243 A CB -0.627 18.371 19.000 -0.004 0.000 0.814 243 A HN 0.294 nan 8.150 nan 0.000 0.444 244 A N -0.628 122.117 122.820 -0.124 0.000 1.855 244 A HA 0.027 4.348 4.320 0.002 0.000 0.215 244 A C 2.225 179.686 177.584 -0.205 0.000 1.191 244 A CA 1.700 53.654 52.037 -0.137 0.000 0.613 244 A CB -1.013 17.917 19.000 -0.116 0.000 0.829 244 A HN 0.390 nan 8.150 nan 0.000 0.442 245 V N 0.591 120.290 119.914 -0.359 0.000 2.332 245 V HA -0.304 3.817 4.120 0.002 0.000 0.248 245 V C 2.570 178.393 176.094 -0.452 0.000 1.055 245 V CA 2.484 64.516 62.300 -0.447 0.000 1.038 245 V CB -0.725 30.708 31.823 -0.651 0.000 0.651 245 V HN 0.734 nan 8.190 nan 0.000 0.450 246 K N 0.009 120.207 120.400 -0.336 0.000 2.032 246 K HA -0.241 4.080 4.320 0.002 0.000 0.209 246 K C 2.474 178.946 176.600 -0.214 0.000 1.048 246 K CA 2.016 58.142 56.287 -0.268 0.000 0.927 246 K CB -0.397 31.999 32.500 -0.174 0.000 0.712 246 K HN 0.395 nan 8.250 nan 0.000 0.441 247 S N 0.354 115.959 115.700 -0.158 0.000 2.368 247 S HA -0.088 4.383 4.470 0.002 0.000 0.225 247 S C 1.911 176.460 174.600 -0.084 0.000 1.030 247 S CA 1.262 59.403 58.200 -0.098 0.000 0.999 247 S CB -0.266 62.896 63.200 -0.064 0.000 0.844 247 S HN 0.383 nan 8.310 nan 0.000 0.459 248 I N 0.859 121.367 120.570 -0.103 0.000 2.315 248 I HA -0.142 4.030 4.170 0.002 0.000 0.248 248 I C 2.579 178.653 176.117 -0.071 0.000 1.117 248 I CA 1.040 62.343 61.300 0.004 0.000 1.404 248 I CB -0.298 37.771 38.000 0.115 0.000 1.071 248 I HN 0.266 nan 8.210 nan 0.000 0.419 249 K N 1.126 121.310 120.400 -0.360 0.000 2.009 249 K HA -0.175 4.146 4.320 0.002 0.000 0.210 249 K C 2.311 178.841 176.600 -0.118 0.000 1.049 249 K CA 1.702 57.761 56.287 -0.379 0.000 0.929 249 K CB -0.320 31.831 32.500 -0.583 0.000 0.714 249 K HN 0.289 nan 8.250 nan 0.000 0.440 250 A N 1.357 124.107 122.820 -0.117 0.000 1.940 250 A HA -0.158 4.163 4.320 0.002 0.000 0.219 250 A C 2.314 179.882 177.584 -0.026 0.000 1.176 250 A CA 1.983 53.985 52.037 -0.059 0.000 0.631 250 A CB -0.676 18.288 19.000 -0.061 0.000 0.814 250 A HN 0.381 nan 8.150 nan 0.000 0.446 251 A N -0.152 122.658 122.820 -0.017 0.000 2.015 251 A HA 0.041 4.362 4.320 0.002 0.000 0.219 251 A C 2.076 179.642 177.584 -0.030 0.000 1.163 251 A CA 1.856 53.892 52.037 -0.002 0.000 0.646 251 A CB -0.511 18.511 19.000 0.038 0.000 0.806 251 A HN 1.043 nan 8.150 nan 0.000 0.448 252 S N -0.518 115.164 115.700 -0.029 0.000 2.602 252 S HA 0.109 4.580 4.470 0.002 0.000 0.240 252 S C 1.190 175.851 174.600 0.102 0.000 0.992 252 S CA 0.514 58.668 58.200 -0.078 0.000 0.971 252 S CB -0.344 62.696 63.200 -0.267 0.000 0.855 252 S HN 0.666 nan 8.310 nan 0.000 0.481 253 S N 0.897 116.640 115.700 0.071 0.000 2.537 253 S HA -0.111 4.360 4.470 0.002 0.000 0.240 253 S C 1.560 176.203 174.600 0.071 0.000 0.981 253 S CA 1.109 59.366 58.200 0.095 0.000 0.948 253 S CB -1.187 62.036 63.200 0.039 0.000 0.759 253 S HN 0.504 nan 8.310 nan 0.000 0.531 254 T N 2.285 116.862 114.554 0.038 0.000 2.665 254 T HA -0.095 4.256 4.350 0.002 0.000 0.268 254 T C 0.791 175.495 174.700 0.007 0.000 1.035 254 T CA 1.408 63.513 62.100 0.009 0.000 1.151 254 T CB -0.220 68.636 68.868 -0.020 0.000 0.862 254 T HN 0.658 nan 8.240 nan 0.000 0.438 255 E N 0.407 120.623 120.200 0.028 0.000 2.243 255 E HA 0.489 4.840 4.350 0.002 0.000 0.260 255 E C -0.478 176.028 176.600 -0.156 0.000 0.985 255 E CA -0.729 55.608 56.400 -0.105 0.000 0.858 255 E CB 1.579 31.161 29.700 -0.196 0.000 1.210 255 E HN 0.060 nan 8.360 nan 0.000 0.411 256 K N 1.442 121.631 120.400 -0.351 0.000 2.244 256 K HA 0.422 4.744 4.320 0.002 0.000 0.260 256 K C -1.597 174.714 176.600 -0.482 0.000 0.951 256 K CA -0.370 55.792 56.287 -0.209 0.000 0.826 256 K CB 0.621 33.059 32.500 -0.105 0.000 1.108 256 K HN 0.260 nan 8.250 nan 0.000 0.433 257 F N 3.464 123.462 119.950 0.079 0.000 2.551 257 F HA 0.396 4.924 4.527 0.002 0.000 0.316 257 F C -1.912 173.935 175.800 0.078 0.000 1.089 257 F CA -2.396 55.573 58.000 -0.051 0.000 0.915 257 F CB 1.333 40.227 39.000 -0.177 0.000 1.186 257 F HN 0.451 nan 8.300 nan 0.000 0.456 258 P HA 0.035 nan 4.420 nan 0.000 0.267 258 P C 0.182 177.669 177.300 0.313 0.000 1.200 258 P CA 0.111 63.323 63.100 0.187 0.000 0.772 258 P CB 0.771 32.537 31.700 0.110 0.000 0.855 259 D N 1.483 122.076 120.400 0.322 0.000 2.310 259 D HA -0.071 4.570 4.640 0.002 0.000 0.212 259 D C 1.963 178.456 176.300 0.322 0.000 0.965 259 D CA 1.360 55.611 54.000 0.419 0.000 0.879 259 D CB -0.430 40.539 40.800 0.283 0.000 0.921 259 D HN 0.490 nan 8.370 nan 0.000 0.510 260 G N -0.789 108.146 108.800 0.225 0.000 2.534 260 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 260 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 260 G C 1.260 176.259 174.900 0.164 0.000 1.128 260 G CA 0.233 45.438 45.100 0.174 0.000 0.784 260 G HN 0.348 nan 8.290 nan 0.000 0.542 261 F N 0.401 120.336 119.950 -0.025 0.000 2.146 261 F HA 0.050 4.578 4.527 0.002 0.000 0.298 261 F C 1.960 177.634 175.800 -0.211 0.000 1.096 261 F CA 0.776 58.666 58.000 -0.184 0.000 1.275 261 F CB -0.222 38.541 39.000 -0.396 0.000 1.008 261 F HN 0.215 nan 8.300 nan 0.000 0.480 262 W N 0.539 121.794 121.300 -0.074 0.000 2.825 262 W HA 0.079 4.740 4.660 0.002 0.000 0.243 262 W C 1.232 177.831 176.519 0.134 0.000 1.293 262 W CA 0.202 57.410 57.345 -0.228 0.000 1.403 262 W CB -0.322 29.057 29.460 -0.136 0.000 1.134 262 W HN -0.010 nan 8.180 nan 0.000 0.666 263 L N 0.296 121.682 121.223 0.271 0.000 2.667 263 L HA 0.371 4.713 4.340 0.002 0.000 0.232 263 L C 1.716 178.680 176.870 0.157 0.000 1.138 263 L CA 0.375 55.365 54.840 0.250 0.000 0.921 263 L CB -0.552 41.619 42.059 0.187 0.000 1.180 263 L HN 0.157 nan 8.230 nan 0.000 0.487 264 G N 0.631 109.499 108.800 0.113 0.000 2.179 264 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 264 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 264 G C 0.621 175.551 174.900 0.050 0.000 1.010 264 G CA 0.853 45.988 45.100 0.057 0.000 0.736 264 G HN 0.514 nan 8.290 nan 0.000 0.513 265 E N -0.499 119.739 120.200 0.064 0.000 2.075 265 E HA 0.115 4.466 4.350 0.002 0.000 0.193 265 E C 1.204 177.853 176.600 0.082 0.000 0.950 265 E CA 0.110 56.552 56.400 0.070 0.000 0.859 265 E CB 0.065 29.811 29.700 0.077 0.000 0.846 265 E HN 0.643 nan 8.360 nan 0.000 0.467 266 Q N 1.685 121.551 119.800 0.109 0.000 2.327 266 Q HA 0.291 4.632 4.340 0.002 0.000 0.254 266 Q C -0.382 175.740 176.000 0.202 0.000 0.952 266 Q CA -0.272 55.606 55.803 0.125 0.000 0.884 266 Q CB 0.944 29.754 28.738 0.121 0.000 1.224 266 Q HN 0.213 nan 8.270 nan 0.000 0.422 267 L N -0.541 120.766 121.223 0.139 0.000 2.309 267 L HA 0.722 5.064 4.340 0.002 0.000 0.282 267 L C -0.332 176.557 176.870 0.032 0.000 1.036 267 L CA -1.064 53.873 54.840 0.162 0.000 0.806 267 L CB 0.952 43.059 42.059 0.079 0.000 1.220 267 L HN 0.312 nan 8.230 nan 0.000 0.429 268 V N 3.432 123.321 119.914 -0.042 0.000 2.644 268 V HA 0.553 4.675 4.120 0.002 0.000 0.295 268 V C -0.211 175.621 176.094 -0.437 0.000 1.053 268 V CA -0.126 61.926 62.300 -0.414 0.000 0.987 268 V CB 1.497 32.833 31.823 -0.811 0.000 1.006 268 V HN 1.073 nan 8.190 nan 0.000 0.472 269 c N 5.146 123.380 118.600 -0.611 0.000 2.779 269 c HA 0.749 5.320 4.570 0.002 0.000 0.314 269 c C -0.948 172.770 174.090 -0.621 0.000 1.231 269 c CA -1.061 55.009 56.329 -0.431 0.000 1.652 269 c CB 1.680 44.051 42.510 -0.233 0.000 2.198 269 c HN 0.929 nan 8.230 nan 0.000 0.483 270 W N 0.552 121.851 121.300 -0.002 0.000 3.083 270 W HA 0.406 5.068 4.660 0.003 0.000 0.333 270 W C -0.383 176.128 176.519 -0.014 0.000 1.217 270 W CA -0.465 56.871 57.345 -0.015 0.000 1.170 270 W CB 1.182 30.637 29.460 -0.009 0.000 1.437 270 W HN 0.731 nan 8.180 nan 0.000 0.557 271 Q N 1.604 121.536 119.800 0.221 0.000 2.349 271 Q HA 0.309 4.651 4.340 0.002 0.000 0.287 271 Q C 0.424 176.499 176.000 0.125 0.000 1.044 271 Q CA 0.204 56.080 55.803 0.122 0.000 0.918 271 Q CB 0.896 29.688 28.738 0.090 0.000 1.242 271 Q HN 0.445 nan 8.270 nan 0.000 0.405 272 A N 3.313 126.186 122.820 0.087 0.000 2.583 272 A HA 0.283 4.604 4.320 0.002 0.000 0.249 272 A C 1.175 178.814 177.584 0.091 0.000 1.035 272 A CA 0.822 52.911 52.037 0.086 0.000 0.777 272 A CB -0.927 18.108 19.000 0.058 0.000 0.942 272 A HN 1.417 nan 8.150 nan 0.000 0.516 273 G N 1.908 110.777 108.800 0.115 0.000 2.143 273 G HA2 -0.210 3.752 3.960 0.002 0.000 0.248 273 G HA3 -0.210 3.752 3.960 0.002 0.000 0.248 273 G C 0.669 175.610 174.900 0.068 0.000 0.991 273 G CA 1.287 46.452 45.100 0.107 0.000 0.689 273 G HN 2.238 nan 8.290 nan 0.000 0.522 274 T N -2.764 111.815 114.554 0.041 0.000 3.091 274 T HA 0.406 4.758 4.350 0.002 0.000 0.277 274 T C 0.799 175.358 174.700 -0.235 0.000 0.996 274 T CA 0.822 62.902 62.100 -0.033 0.000 0.897 274 T CB 0.468 69.350 68.868 0.024 0.000 1.109 274 T HN 0.374 nan 8.240 nan 0.000 0.534 275 T N 5.919 120.267 114.554 -0.344 0.000 2.871 275 T HA 0.196 4.547 4.350 0.002 0.000 0.296 275 T C -2.181 171.910 174.700 -1.015 0.000 0.998 275 T CA -0.509 61.017 62.100 -0.957 0.000 1.162 275 T CB 0.701 68.875 68.868 -1.156 0.000 0.947 275 T HN 0.227 nan 8.240 nan 0.000 0.536 276 P HA 0.144 nan 4.420 nan 0.000 0.220 276 P C 0.212 177.351 177.300 -0.268 0.000 1.806 276 P CA -0.405 62.373 63.100 -0.536 0.000 0.976 276 P CB -0.309 31.107 31.700 -0.473 0.000 1.952 277 W N 2.081 123.332 121.300 -0.082 0.000 2.325 277 W HA -0.285 4.376 4.660 0.002 0.000 0.299 277 W C 2.026 178.612 176.519 0.113 0.000 1.215 277 W CA 1.413 58.780 57.345 0.038 0.000 1.244 277 W CB -1.377 28.071 29.460 -0.019 0.000 1.140 277 W HN 0.291 nan 8.180 nan 0.000 0.523 278 N N 1.567 120.422 118.700 0.259 0.000 2.348 278 N HA -0.210 4.531 4.740 0.002 0.000 0.185 278 N C 1.381 176.943 175.510 0.087 0.000 1.019 278 N CA 1.994 55.138 53.050 0.157 0.000 0.880 278 N CB -1.172 37.360 38.487 0.076 0.000 0.965 278 N HN 0.432 nan 8.380 nan 0.000 0.437 279 I N -4.505 116.068 120.570 0.005 0.000 3.419 279 I HA 0.256 4.428 4.170 0.002 0.000 0.286 279 I C -0.482 175.526 176.117 -0.182 0.000 1.268 279 I CA -0.188 61.030 61.300 -0.136 0.000 1.414 279 I CB -0.189 37.648 38.000 -0.272 0.000 1.074 279 I HN -0.180 nan 8.210 nan 0.000 0.457 280 F N 4.232 124.280 119.950 0.163 0.000 2.408 280 F HA 0.536 5.064 4.527 0.002 0.000 0.344 280 F C -2.060 173.886 175.800 0.244 0.000 1.112 280 F CA -2.872 55.274 58.000 0.243 0.000 1.096 280 F CB 0.522 39.683 39.000 0.270 0.000 1.129 280 F HN -0.132 nan 8.300 nan 0.000 0.486 281 P HA 0.162 nan 4.420 nan 0.000 0.274 281 P C -0.680 176.826 177.300 0.345 0.000 1.231 281 P CA -0.283 62.993 63.100 0.293 0.000 0.790 281 P CB 1.417 33.241 31.700 0.207 0.000 0.951 282 V N 0.570 120.620 119.914 0.227 0.000 2.732 282 V HA 0.392 4.514 4.120 0.002 0.000 0.297 282 V C 0.206 176.387 176.094 0.145 0.000 1.060 282 V CA -0.436 61.987 62.300 0.205 0.000 1.038 282 V CB 0.071 31.969 31.823 0.125 0.000 1.003 282 V HN 0.285 nan 8.190 nan 0.000 0.481 283 I N 3.369 124.016 120.570 0.129 0.000 2.354 283 I HA 0.412 4.584 4.170 0.002 0.000 0.292 283 I C 0.178 176.274 176.117 -0.036 0.000 0.989 283 I CA -0.094 61.218 61.300 0.021 0.000 1.188 283 I CB 1.818 39.800 38.000 -0.030 0.000 1.342 283 I HN 0.683 nan 8.210 nan 0.000 0.457 284 S N 7.162 122.809 115.700 -0.087 0.000 2.433 284 S HA 0.577 5.048 4.470 0.002 0.000 0.310 284 S C -0.346 174.109 174.600 -0.240 0.000 1.097 284 S CA -0.595 57.481 58.200 -0.206 0.000 1.103 284 S CB 0.836 63.904 63.200 -0.221 0.000 0.992 284 S HN 0.342 nan 8.310 nan 0.000 0.469 285 L N 4.075 125.086 121.223 -0.353 0.000 2.272 285 L HA 0.483 4.824 4.340 0.002 0.000 0.289 285 L C -1.142 175.416 176.870 -0.520 0.000 1.032 285 L CA -0.787 53.839 54.840 -0.358 0.000 0.810 285 L CB 0.459 42.306 42.059 -0.353 0.000 1.205 285 L HN 0.580 nan 8.230 nan 0.000 0.422 286 Y N 3.916 123.930 120.300 -0.475 0.000 2.327 286 Y HA 0.479 5.030 4.550 0.002 0.000 0.336 286 Y C 0.117 175.702 175.900 -0.524 0.000 1.035 286 Y CA -0.373 57.410 58.100 -0.529 0.000 1.165 286 Y CB 1.058 39.246 38.460 -0.454 0.000 1.181 286 Y HN 0.372 nan 8.280 nan 0.000 0.494 287 L N 4.301 125.131 121.223 -0.654 0.000 2.325 287 L HA 0.466 4.807 4.340 0.002 0.000 0.278 287 L C 0.063 176.670 176.870 -0.439 0.000 1.023 287 L CA -0.981 53.492 54.840 -0.613 0.000 0.811 287 L CB 1.627 43.122 42.059 -0.939 0.000 1.249 287 L HN 0.622 nan 8.230 nan 0.000 0.431 288 M N 1.845 121.345 119.600 -0.167 0.000 2.260 288 M HA 0.144 4.626 4.480 0.002 0.000 0.348 288 M C 0.665 177.010 176.300 0.074 0.000 1.342 288 M CA 0.271 55.559 55.300 -0.020 0.000 1.040 288 M CB 0.571 33.191 32.600 0.034 0.000 1.810 288 M HN 0.724 nan 8.290 nan 0.000 0.453 289 G N 3.577 112.476 108.800 0.165 0.000 2.599 289 G HA2 0.122 4.083 3.960 0.002 0.000 0.264 289 G HA3 0.122 4.083 3.960 0.002 0.000 0.264 289 G C 0.235 175.273 174.900 0.230 0.000 1.200 289 G CA -0.483 44.801 45.100 0.306 0.000 0.896 289 G HN 0.929 nan 8.290 nan 0.000 0.536 290 E N -1.214 119.131 120.200 0.242 0.000 2.153 290 E HA -0.067 4.284 4.350 0.002 0.000 0.194 290 E C 0.507 177.182 176.600 0.125 0.000 0.988 290 E CA 0.681 57.177 56.400 0.160 0.000 0.811 290 E CB 0.043 29.823 29.700 0.133 0.000 0.746 290 E HN 0.141 nan 8.360 nan 0.000 0.466 291 V N 0.986 120.985 119.914 0.142 0.000 2.581 291 V HA 0.057 4.178 4.120 0.002 0.000 0.303 291 V C 1.019 177.197 176.094 0.141 0.000 1.041 291 V CA -0.236 62.134 62.300 0.117 0.000 0.907 291 V CB 1.730 33.615 31.823 0.103 0.000 0.994 291 V HN 0.180 nan 8.190 nan 0.000 0.442 292 T N -1.109 113.512 114.554 0.112 0.000 3.169 292 T HA -0.018 4.334 4.350 0.002 0.000 0.250 292 T C 0.841 175.612 174.700 0.119 0.000 1.111 292 T CA 0.464 62.632 62.100 0.113 0.000 1.010 292 T CB -0.518 68.399 68.868 0.081 0.000 0.984 292 T HN 0.701 nan 8.240 nan 0.000 0.537 293 N N 0.881 119.653 118.700 0.120 0.000 2.251 293 N HA 0.069 4.811 4.740 0.002 0.000 0.217 293 N C 0.530 176.140 175.510 0.167 0.000 1.124 293 N CA -0.365 52.757 53.050 0.121 0.000 0.843 293 N CB 0.050 38.589 38.487 0.086 0.000 1.024 293 N HN 0.500 nan 8.380 nan 0.000 0.501 294 Q N -0.070 119.866 119.800 0.227 0.000 2.129 294 Q HA 0.296 4.637 4.340 0.002 0.000 0.274 294 Q C -0.600 175.669 176.000 0.448 0.000 0.854 294 Q CA -0.280 55.741 55.803 0.363 0.000 1.123 294 Q CB 0.866 29.821 28.738 0.362 0.000 1.226 294 Q HN 0.135 nan 8.270 nan 0.000 0.454 295 S N 1.001 116.894 115.700 0.322 0.000 2.596 295 S HA 0.481 4.953 4.470 0.002 0.000 0.260 295 S C -0.205 174.586 174.600 0.318 0.000 1.336 295 S CA -0.151 58.217 58.200 0.280 0.000 0.993 295 S CB 0.303 63.594 63.200 0.150 0.000 0.923 295 S HN 0.374 nan 8.310 nan 0.000 0.567 296 F N -1.173 118.780 119.950 0.005 0.000 2.685 296 F HA 0.784 5.312 4.527 0.002 0.000 0.315 296 F C -0.623 174.932 175.800 -0.408 0.000 1.126 296 F CA -1.533 56.329 58.000 -0.230 0.000 0.950 296 F CB 1.305 39.973 39.000 -0.554 0.000 1.360 296 F HN 0.548 nan 8.300 nan 0.000 0.469 297 R N 2.275 122.484 120.500 -0.485 0.000 2.740 297 R HA 0.841 5.183 4.340 0.002 0.000 0.282 297 R C -1.295 174.711 176.300 -0.490 0.000 0.969 297 R CA -0.909 54.664 56.100 -0.878 0.000 0.918 297 R CB 2.428 31.755 30.300 -1.620 0.000 1.175 297 R HN 0.976 nan 8.270 nan 0.000 0.464 298 I N -0.606 119.629 120.570 -0.558 0.000 2.441 298 I HA 0.485 4.656 4.170 0.002 0.000 0.295 298 I C -1.037 174.898 176.117 -0.302 0.000 0.994 298 I CA -0.778 60.243 61.300 -0.465 0.000 1.144 298 I CB 2.428 39.933 38.000 -0.824 0.000 1.314 298 I HN 0.516 nan 8.210 nan 0.000 0.445 299 T N 7.067 121.587 114.554 -0.056 0.000 2.770 299 T HA 0.542 4.894 4.350 0.002 0.000 0.283 299 T C -0.100 174.705 174.700 0.175 0.000 0.988 299 T CA -0.358 61.753 62.100 0.017 0.000 0.957 299 T CB 1.261 70.138 68.868 0.014 0.000 0.930 299 T HN 0.336 nan 8.240 nan 0.000 0.443 300 I N 4.544 125.196 120.570 0.137 0.000 2.330 300 I HA 0.358 4.529 4.170 0.002 0.000 0.289 300 I C 0.272 176.500 176.117 0.184 0.000 1.001 300 I CA -0.800 60.617 61.300 0.196 0.000 1.193 300 I CB 0.795 38.916 38.000 0.202 0.000 1.345 300 I HN 0.488 nan 8.210 nan 0.000 0.461 301 L N 8.058 129.331 121.223 0.084 0.000 2.439 301 L HA 0.305 4.647 4.340 0.002 0.000 0.261 301 L C -0.899 175.884 176.870 -0.144 0.000 1.153 301 L CA -1.403 53.437 54.840 -0.001 0.000 0.808 301 L CB 0.578 42.567 42.059 -0.116 0.000 1.126 301 L HN 0.332 nan 8.230 nan 0.000 0.460 302 P HA -0.185 nan 4.420 nan 0.000 0.219 302 P C 0.891 177.820 177.300 -0.617 0.000 1.146 302 P CA 1.151 63.759 63.100 -0.821 0.000 0.808 302 P CB 0.233 31.804 31.700 -0.215 0.000 0.779 303 Q N -0.469 118.971 119.800 -0.601 0.000 2.443 303 Q HA -0.132 4.210 4.340 0.002 0.000 0.213 303 Q C 2.231 178.051 176.000 -0.299 0.000 0.982 303 Q CA 1.314 56.719 55.803 -0.662 0.000 0.894 303 Q CB -0.540 27.717 28.738 -0.802 0.000 0.947 303 Q HN 0.484 nan 8.270 nan 0.000 0.480 304 Q N -1.699 117.954 119.800 -0.246 0.000 2.304 304 Q HA -0.008 4.333 4.340 0.002 0.000 0.204 304 Q C 0.794 176.803 176.000 0.014 0.000 0.936 304 Q CA 0.621 56.381 55.803 -0.072 0.000 0.878 304 Q CB 0.338 29.081 28.738 0.007 0.000 0.983 304 Q HN 0.670 nan 8.270 nan 0.000 0.516 305 Y N -1.485 118.821 120.300 0.009 0.000 2.468 305 Y HA 0.420 4.972 4.550 0.002 0.000 0.268 305 Y C -0.029 175.870 175.900 -0.003 0.000 1.177 305 Y CA -0.314 57.769 58.100 -0.029 0.000 1.265 305 Y CB 0.052 38.476 38.460 -0.060 0.000 1.103 305 Y HN -0.179 nan 8.280 nan 0.000 0.522 306 L N 3.104 124.292 121.223 -0.058 0.000 2.313 306 L HA 0.438 4.779 4.340 0.002 0.000 0.273 306 L C -0.021 176.991 176.870 0.237 0.000 1.028 306 L CA -0.601 54.298 54.840 0.098 0.000 0.871 306 L CB 1.081 43.092 42.059 -0.081 0.000 1.242 306 L HN 0.135 nan 8.230 nan 0.000 0.434 307 R N 5.642 126.290 120.500 0.246 0.000 2.298 307 R HA 0.309 4.650 4.340 0.002 0.000 0.310 307 R C -2.291 174.196 176.300 0.312 0.000 1.068 307 R CA -1.401 54.839 56.100 0.232 0.000 0.957 307 R CB 0.955 31.337 30.300 0.136 0.000 1.003 307 R HN 0.210 nan 8.270 nan 0.000 0.454 308 P HA 0.001 nan 4.420 nan 0.000 0.271 308 P C -0.830 176.483 177.300 0.022 0.000 1.220 308 P CA -0.059 63.104 63.100 0.106 0.000 0.768 308 P CB 1.132 32.900 31.700 0.112 0.000 0.848 309 V N 0.179 120.063 119.914 -0.051 0.000 3.040 309 V HA 0.503 4.624 4.120 0.002 0.000 0.312 309 V C -0.083 175.974 176.094 -0.061 0.000 1.115 309 V CA -1.226 61.056 62.300 -0.029 0.000 0.998 309 V CB 2.054 33.880 31.823 0.004 0.000 1.042 309 V HN 0.279 nan 8.190 nan 0.000 0.433 310 E N 1.602 121.778 120.200 -0.040 0.000 2.414 310 E HA 0.104 4.455 4.350 0.002 0.000 0.263 310 E C -0.572 176.001 176.600 -0.046 0.000 1.000 310 E CA 0.241 56.615 56.400 -0.042 0.000 0.914 310 E CB 0.818 30.500 29.700 -0.030 0.000 0.948 310 E HN 0.933 nan 8.360 nan 0.000 0.444 311 D N 1.249 121.618 120.400 -0.052 0.000 2.425 311 D HA -0.048 4.593 4.640 0.002 0.000 0.247 311 D C 1.118 177.396 176.300 -0.036 0.000 1.147 311 D CA -0.181 53.788 54.000 -0.051 0.000 0.879 311 D CB 0.859 41.629 40.800 -0.051 0.000 1.179 311 D HN 0.199 nan 8.370 nan 0.000 0.456 312 V N 1.518 121.412 119.914 -0.033 0.000 3.444 312 V HA 0.294 4.415 4.120 0.002 0.000 0.271 312 V C 0.753 176.833 176.094 -0.023 0.000 1.188 312 V CA 0.986 63.272 62.300 -0.024 0.000 1.168 312 V CB -1.432 30.379 31.823 -0.019 0.000 0.810 312 V HN 0.540 nan 8.190 nan 0.000 0.500 313 A N -0.012 122.791 122.820 -0.027 0.000 3.042 313 A HA 0.694 5.015 4.320 0.002 0.000 0.229 313 A C 0.656 178.227 177.584 -0.022 0.000 1.185 313 A CA 0.308 52.331 52.037 -0.024 0.000 0.844 313 A CB 0.851 19.834 19.000 -0.028 0.000 1.403 313 A HN 0.153 nan 8.150 nan 0.000 0.555 314 T N 0.962 115.505 114.554 -0.020 0.000 3.260 314 T HA 0.394 4.745 4.350 0.002 0.000 0.254 314 T C -0.234 174.456 174.700 -0.017 0.000 0.951 314 T CA 0.156 62.246 62.100 -0.016 0.000 0.918 314 T CB -1.088 67.772 68.868 -0.013 0.000 1.098 314 T HN 0.468 nan 8.240 nan 0.000 0.563 315 S N 1.466 117.153 115.700 -0.022 0.000 2.554 315 S HA 0.294 4.765 4.470 0.002 0.000 0.278 315 S C 0.687 175.277 174.600 -0.017 0.000 1.242 315 S CA -0.692 57.495 58.200 -0.020 0.000 1.051 315 S CB 1.507 64.690 63.200 -0.029 0.000 0.986 315 S HN 0.513 nan 8.310 nan 0.000 0.502 316 Q N 0.956 120.751 119.800 -0.008 0.000 2.225 316 Q HA 0.126 4.467 4.340 0.002 0.000 0.222 316 Q C -0.810 175.192 176.000 0.005 0.000 0.887 316 Q CA -0.051 55.751 55.803 -0.002 0.000 0.958 316 Q CB -0.043 28.698 28.738 0.005 0.000 1.058 316 Q HN 0.584 nan 8.270 nan 0.000 0.459 317 D N 0.531 120.928 120.400 -0.004 0.000 2.387 317 D HA 0.128 4.769 4.640 0.002 0.000 0.251 317 D C -0.570 175.722 176.300 -0.012 0.000 1.141 317 D CA -0.171 53.835 54.000 0.009 0.000 0.987 317 D CB 0.795 41.592 40.800 -0.005 0.000 1.116 317 D HN -0.093 nan 8.370 nan 0.000 0.491 318 D N 0.278 120.693 120.400 0.024 0.000 2.317 318 D HA 0.279 4.920 4.640 0.002 0.000 0.234 318 D C -0.643 175.532 176.300 -0.207 0.000 1.112 318 D CA -0.207 53.745 54.000 -0.079 0.000 0.840 318 D CB 0.546 41.405 40.800 0.099 0.000 1.078 318 D HN 0.191 nan 8.370 nan 0.000 0.486 319 c N 2.780 121.124 118.600 -0.427 0.000 2.493 319 c HA 0.655 5.226 4.570 0.002 0.000 0.326 319 c C -0.616 173.142 174.090 -0.554 0.000 1.200 319 c CA -0.787 55.335 56.329 -0.344 0.000 1.739 319 c CB 0.076 42.481 42.510 -0.174 0.000 2.300 319 c HN 0.530 nan 8.230 nan 0.000 0.500 320 Y N -0.002 120.362 120.300 0.107 0.000 2.562 320 Y HA 0.532 5.084 4.550 0.002 0.000 0.345 320 Y C 0.067 176.109 175.900 0.237 0.000 1.045 320 Y CA -0.909 57.301 58.100 0.183 0.000 1.028 320 Y CB 1.288 39.900 38.460 0.253 0.000 1.297 320 Y HN 0.456 nan 8.280 nan 0.000 0.463 321 K N 1.347 121.959 120.400 0.353 0.000 2.156 321 K HA 0.369 4.690 4.320 0.002 0.000 0.254 321 K C -1.347 175.375 176.600 0.203 0.000 0.950 321 K CA -0.964 55.478 56.287 0.258 0.000 0.849 321 K CB 1.620 34.202 32.500 0.136 0.000 1.100 321 K HN 0.528 nan 8.250 nan 0.000 0.434 322 F N 1.991 121.762 119.950 -0.298 0.000 2.502 322 F HA 0.129 4.657 4.527 0.002 0.000 0.371 322 F C 0.422 176.177 175.800 -0.075 0.000 1.083 322 F CA -0.485 57.304 58.000 -0.351 0.000 1.174 322 F CB 0.385 38.849 39.000 -0.893 0.000 1.096 322 F HN 0.599 nan 8.300 nan 0.000 0.545 323 A N 7.900 130.554 122.820 -0.278 0.000 2.684 323 A HA 0.423 4.744 4.320 0.002 0.000 0.288 323 A C 0.010 177.405 177.584 -0.315 0.000 1.337 323 A CA -0.254 51.670 52.037 -0.188 0.000 0.946 323 A CB -0.980 18.007 19.000 -0.022 0.000 1.093 323 A HN 0.614 nan 8.150 nan 0.000 0.543 324 I N 1.250 121.397 120.570 -0.706 0.000 2.436 324 I HA 0.401 4.572 4.170 0.002 0.000 0.289 324 I C 0.047 176.107 176.117 -0.096 0.000 1.010 324 I CA -0.376 60.658 61.300 -0.443 0.000 1.098 324 I CB 2.250 39.878 38.000 -0.619 0.000 1.266 324 I HN 0.318 nan 8.210 nan 0.000 0.434 325 S N 4.343 120.034 115.700 -0.015 0.000 2.661 325 S HA 0.492 4.963 4.470 0.002 0.000 0.285 325 S C -0.876 173.431 174.600 -0.489 0.000 1.138 325 S CA -0.908 57.183 58.200 -0.182 0.000 0.855 325 S CB 1.993 65.106 63.200 -0.145 0.000 1.136 325 S HN 0.633 nan 8.310 nan 0.000 0.484 326 Q N 0.451 119.688 119.800 -0.939 0.000 2.340 326 Q HA 0.552 4.893 4.340 0.002 0.000 0.249 326 Q C -0.638 175.170 176.000 -0.320 0.000 0.957 326 Q CA -0.202 55.121 55.803 -0.800 0.000 0.882 326 Q CB 1.026 29.273 28.738 -0.818 0.000 1.235 326 Q HN 0.764 nan 8.270 nan 0.000 0.439 327 S N 0.614 116.202 115.700 -0.187 0.000 2.548 327 S HA 0.407 4.879 4.470 0.002 0.000 0.286 327 S C -0.195 174.341 174.600 -0.106 0.000 1.098 327 S CA -0.257 57.868 58.200 -0.125 0.000 0.930 327 S CB 1.520 64.659 63.200 -0.101 0.000 1.070 327 S HN 0.698 nan 8.310 nan 0.000 0.480 328 S N 1.031 116.667 115.700 -0.107 0.000 2.578 328 S HA 0.150 4.622 4.470 0.002 0.000 0.231 328 S C 0.696 175.195 174.600 -0.169 0.000 0.994 328 S CA 0.364 58.494 58.200 -0.116 0.000 0.956 328 S CB -0.149 63.004 63.200 -0.078 0.000 0.870 328 S HN 0.874 nan 8.310 nan 0.000 0.494 329 T N -2.047 112.407 114.554 -0.168 0.000 3.288 329 T HA 0.632 4.983 4.350 0.002 0.000 0.293 329 T C 0.801 175.366 174.700 -0.224 0.000 1.008 329 T CA 0.039 62.023 62.100 -0.193 0.000 0.929 329 T CB 0.163 68.945 68.868 -0.143 0.000 1.152 329 T HN 1.262 nan 8.240 nan 0.000 0.517 330 G N 1.002 109.670 108.800 -0.219 0.000 2.525 330 G HA2 0.039 4.001 3.960 0.002 0.000 0.685 330 G HA3 0.039 4.001 3.960 0.002 0.000 0.685 330 G C -0.553 174.283 174.900 -0.106 0.000 1.290 330 G CA -0.689 44.305 45.100 -0.176 0.000 0.915 330 G HN 0.414 nan 8.290 nan 0.000 0.548 331 T N 0.195 114.714 114.554 -0.058 0.000 2.870 331 T HA 0.479 4.830 4.350 0.002 0.000 0.300 331 T C 0.384 175.049 174.700 -0.058 0.000 0.989 331 T CA 0.118 62.199 62.100 -0.031 0.000 1.139 331 T CB 1.264 70.134 68.868 0.004 0.000 0.920 331 T HN 1.079 nan 8.240 nan 0.000 0.537 332 V N 5.274 125.162 119.914 -0.045 0.000 2.407 332 V HA 0.334 4.455 4.120 0.002 0.000 0.291 332 V C 0.002 176.096 176.094 0.001 0.000 1.018 332 V CA -0.731 61.549 62.300 -0.034 0.000 0.842 332 V CB 1.441 33.239 31.823 -0.041 0.000 0.996 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.696 124.313 119.600 0.027 0.000 2.435 333 M HA 0.416 4.897 4.480 0.002 0.000 0.344 333 M C 0.897 177.246 176.300 0.082 0.000 1.329 333 M CA 0.152 55.483 55.300 0.051 0.000 1.320 333 M CB 0.634 33.273 32.600 0.065 0.000 1.309 333 M HN 0.804 nan 8.290 nan 0.000 0.451 334 G N 0.925 109.766 108.800 0.068 0.000 2.543 334 G HA2 0.532 4.493 3.960 0.002 0.000 0.267 334 G HA3 0.532 4.493 3.960 0.002 0.000 0.267 334 G C 0.855 175.817 174.900 0.103 0.000 1.406 334 G CA -0.057 45.091 45.100 0.079 0.000 1.048 334 G HN 0.701 nan 8.290 nan 0.000 0.548 335 A N -1.085 121.802 122.820 0.110 0.000 1.940 335 A HA -0.045 4.276 4.320 0.002 0.000 0.219 335 A C 2.566 180.232 177.584 0.137 0.000 1.176 335 A CA 2.973 55.093 52.037 0.138 0.000 0.631 335 A CB -0.976 18.157 19.000 0.222 0.000 0.814 335 A HN 1.316 nan 8.150 nan 0.000 0.446 336 V N -2.290 117.696 119.914 0.121 0.000 2.626 336 V HA -0.155 3.966 4.120 0.002 0.000 0.252 336 V C 2.028 178.205 176.094 0.139 0.000 1.067 336 V CA 1.610 63.978 62.300 0.115 0.000 1.081 336 V CB -0.828 31.054 31.823 0.098 0.000 0.686 336 V HN 0.415 nan 8.190 nan 0.000 0.468 337 I N -0.228 120.435 120.570 0.155 0.000 2.406 337 I HA -0.017 4.154 4.170 0.002 0.000 0.249 337 I C 2.565 178.889 176.117 0.345 0.000 1.122 337 I CA 1.663 63.093 61.300 0.216 0.000 1.431 337 I CB -0.822 37.261 38.000 0.139 0.000 1.087 337 I HN 0.340 nan 8.210 nan 0.000 0.424 338 M N 0.040 119.795 119.600 0.257 0.000 2.288 338 M HA -0.061 4.420 4.480 0.002 0.000 0.266 338 M C 0.515 176.941 176.300 0.208 0.000 1.072 338 M CA 0.708 56.170 55.300 0.271 0.000 1.132 338 M CB -0.219 32.464 32.600 0.138 0.000 1.386 338 M HN 0.078 nan 8.290 nan 0.000 0.432 339 E N 0.420 120.687 120.200 0.111 0.000 2.415 339 E HA 0.143 4.494 4.350 0.002 0.000 0.263 339 E C 0.924 177.465 176.600 -0.099 0.000 0.995 339 E CA 0.562 56.972 56.400 0.017 0.000 0.915 339 E CB 0.316 30.041 29.700 0.040 0.000 0.951 339 E HN 0.495 nan 8.360 nan 0.000 0.449 340 G N 2.973 111.675 108.800 -0.163 0.000 2.217 340 G HA2 -0.285 3.676 3.960 0.002 0.000 0.246 340 G HA3 -0.285 3.676 3.960 0.002 0.000 0.246 340 G C -0.101 174.461 174.900 -0.563 0.000 0.990 340 G CA -0.316 44.563 45.100 -0.368 0.000 0.627 340 G HN 0.450 nan 8.290 nan 0.000 0.522 341 F N -0.521 119.478 119.950 0.082 0.000 2.538 341 F HA 0.690 5.218 4.527 0.002 0.000 0.325 341 F C 0.025 175.892 175.800 0.111 0.000 1.066 341 F CA -1.524 56.540 58.000 0.108 0.000 0.946 341 F CB 1.383 40.480 39.000 0.162 0.000 1.199 341 F HN 0.020 nan 8.300 nan 0.000 0.473 342 Y N 2.511 122.883 120.300 0.120 0.000 2.341 342 Y HA 0.610 5.162 4.550 0.002 0.000 0.340 342 Y C -0.966 174.804 175.900 -0.217 0.000 0.997 342 Y CA -1.320 56.752 58.100 -0.046 0.000 1.149 342 Y CB 0.836 39.259 38.460 -0.063 0.000 1.171 342 Y HN 0.278 nan 8.280 nan 0.000 0.494 343 V N 7.368 126.958 119.914 -0.540 0.000 2.409 343 V HA 0.371 4.492 4.120 0.002 0.000 0.291 343 V C -0.724 174.813 176.094 -0.929 0.000 1.020 343 V CA -1.010 60.788 62.300 -0.836 0.000 0.848 343 V CB 1.412 32.795 31.823 -0.734 0.000 0.990 343 V HN 0.539 nan 8.190 nan 0.000 0.430 344 V N 5.607 124.914 119.914 -1.010 0.000 2.350 344 V HA 0.411 4.532 4.120 0.002 0.000 0.276 344 V C -0.389 175.215 176.094 -0.818 0.000 1.028 344 V CA -0.299 61.537 62.300 -0.773 0.000 0.860 344 V CB 1.027 32.514 31.823 -0.560 0.000 0.990 344 V HN 0.716 nan 8.190 nan 0.000 0.453 345 F N 2.943 122.389 119.950 -0.839 0.000 2.451 345 F HA 0.273 4.801 4.527 0.002 0.000 0.356 345 F C 0.802 176.244 175.800 -0.596 0.000 1.178 345 F CA -0.394 57.051 58.000 -0.924 0.000 1.210 345 F CB 0.400 38.311 39.000 -1.814 0.000 1.504 345 F HN 0.433 nan 8.300 nan 0.000 0.598 346 D N 2.730 123.016 120.400 -0.191 0.000 2.558 346 D HA 0.120 4.762 4.640 0.002 0.000 0.221 346 D C 1.385 177.709 176.300 0.040 0.000 1.143 346 D CA 0.019 53.980 54.000 -0.066 0.000 1.010 346 D CB 0.252 41.021 40.800 -0.052 0.000 1.068 346 D HN 0.403 nan 8.370 nan 0.000 0.511 347 R N 1.491 122.052 120.500 0.102 0.000 2.120 347 R HA -0.063 4.278 4.340 0.002 0.000 0.234 347 R C 2.102 178.517 176.300 0.191 0.000 1.123 347 R CA 1.320 57.571 56.100 0.252 0.000 0.975 347 R CB -0.007 30.483 30.300 0.316 0.000 0.866 347 R HN 0.352 nan 8.270 nan 0.000 0.446 348 A N 1.107 124.005 122.820 0.131 0.000 1.940 348 A HA -0.145 4.176 4.320 0.002 0.000 0.219 348 A C 1.695 179.309 177.584 0.051 0.000 1.176 348 A CA 1.278 53.371 52.037 0.093 0.000 0.631 348 A CB -0.160 18.883 19.000 0.073 0.000 0.814 348 A HN 0.215 nan 8.150 nan 0.000 0.446 349 R N -1.218 119.295 120.500 0.020 0.000 2.507 349 R HA 0.200 4.541 4.340 0.002 0.000 0.298 349 R C -0.520 175.785 176.300 0.008 0.000 0.999 349 R CA -0.137 55.952 56.100 -0.018 0.000 1.082 349 R CB 0.144 30.382 30.300 -0.102 0.000 1.246 349 R HN 0.408 nan 8.270 nan 0.000 0.553 350 K N 1.814 122.255 120.400 0.067 0.000 3.278 350 K HA -0.254 4.068 4.320 0.002 0.000 0.270 350 K C -0.641 176.022 176.600 0.105 0.000 0.955 350 K CA 0.991 57.341 56.287 0.106 0.000 0.723 350 K CB -1.166 31.374 32.500 0.067 0.000 1.382 350 K HN 0.472 nan 8.250 nan 0.000 0.461 351 R N -0.742 119.817 120.500 0.098 0.000 2.710 351 R HA 0.665 5.007 4.340 0.002 0.000 0.270 351 R C -1.026 175.335 176.300 0.101 0.000 1.021 351 R CA -1.145 55.026 56.100 0.117 0.000 0.889 351 R CB 1.353 31.691 30.300 0.063 0.000 1.243 351 R HN 0.055 nan 8.270 nan 0.000 0.464 352 I N 1.128 121.766 120.570 0.113 0.000 2.406 352 I HA 0.460 4.632 4.170 0.002 0.000 0.290 352 I C 0.081 176.127 176.117 -0.118 0.000 0.999 352 I CA -0.924 60.279 61.300 -0.161 0.000 1.124 352 I CB 2.277 40.102 38.000 -0.292 0.000 1.289 352 I HN 0.876 nan 8.210 nan 0.000 0.441 353 G N 5.221 113.726 108.800 -0.491 0.000 2.400 353 G HA2 0.716 4.677 3.960 0.002 0.000 0.333 353 G HA3 0.716 4.677 3.960 0.002 0.000 0.333 353 G C -1.335 173.040 174.900 -0.876 0.000 1.143 353 G CA -0.238 44.322 45.100 -0.900 0.000 0.914 353 G HN 0.329 nan 8.290 nan 0.000 0.480 354 F N 0.449 120.034 119.950 -0.609 0.000 2.540 354 F HA 0.740 5.269 4.527 0.002 0.000 0.317 354 F C 0.422 176.021 175.800 -0.336 0.000 1.104 354 F CA -0.480 57.278 58.000 -0.404 0.000 0.913 354 F CB 2.774 41.601 39.000 -0.289 0.000 1.170 354 F HN 0.716 nan 8.300 nan 0.000 0.450 355 A N 1.529 124.355 122.820 0.010 0.000 2.572 355 A HA 0.734 5.055 4.320 0.002 0.000 0.295 355 A C -1.441 176.350 177.584 0.346 0.000 1.072 355 A CA -0.832 51.265 52.037 0.099 0.000 0.691 355 A CB 1.108 19.999 19.000 -0.181 0.000 1.291 355 A HN 0.451 nan 8.150 nan 0.000 0.404 356 V N 1.683 121.792 119.914 0.326 0.000 2.599 356 V HA 0.232 4.353 4.120 0.002 0.000 0.300 356 V C 1.213 177.407 176.094 0.166 0.000 1.034 356 V CA 0.507 62.942 62.300 0.226 0.000 1.115 356 V CB 1.094 32.961 31.823 0.074 0.000 0.934 356 V HN 0.931 nan 8.190 nan 0.000 0.485 357 S N 3.852 119.595 115.700 0.071 0.000 2.592 357 S HA 0.437 4.908 4.470 0.002 0.000 0.271 357 S C 1.321 175.979 174.600 0.097 0.000 1.326 357 S CA -0.071 58.182 58.200 0.089 0.000 1.024 357 S CB 1.416 64.636 63.200 0.034 0.000 0.921 357 S HN 0.961 nan 8.310 nan 0.000 0.527 358 A N 2.209 125.070 122.820 0.068 0.000 2.015 358 A HA -0.028 4.294 4.320 0.002 0.000 0.219 358 A C 1.636 179.283 177.584 0.105 0.000 1.163 358 A CA 1.247 53.337 52.037 0.089 0.000 0.646 358 A CB -1.089 17.910 19.000 -0.002 0.000 0.806 358 A HN 1.199 nan 8.150 nan 0.000 0.448 359 c N 1.011 119.627 118.600 0.027 0.000 2.582 359 c HA 0.571 5.142 4.570 0.002 0.000 0.477 359 c C 0.479 174.486 174.090 -0.138 0.000 1.221 359 c CA -1.021 55.269 56.329 -0.066 0.000 1.572 359 c CB -2.283 40.195 42.510 -0.053 0.000 1.866 359 c HN 0.571 nan 8.230 nan 0.000 0.594 360 H N 0.163 119.093 119.070 -0.233 0.000 2.488 360 H HA 0.623 5.180 4.556 0.002 0.000 0.347 360 H C 0.160 175.170 175.328 -0.531 0.000 1.174 360 H CA -0.275 55.569 56.048 -0.340 0.000 1.307 360 H CB 1.247 30.829 29.762 -0.300 0.000 1.517 360 H HN 0.475 nan 8.280 nan 0.000 0.554 361 V N 0.009 119.656 119.914 -0.445 0.000 3.051 361 V HA 0.161 4.282 4.120 0.002 0.000 0.306 361 V C -0.155 175.594 176.094 -0.575 0.000 1.083 361 V CA -0.485 61.502 62.300 -0.521 0.000 1.104 361 V CB 0.672 32.287 31.823 -0.346 0.000 1.027 361 V HN 0.822 nan 8.190 nan 0.000 0.483 362 H N 1.863 120.802 119.070 -0.218 0.000 2.697 362 H HA 0.478 5.036 4.556 0.003 0.000 0.270 362 H C -0.737 174.477 175.328 -0.189 0.000 1.188 362 H CA -0.412 55.536 56.048 -0.168 0.000 1.322 362 H CB 0.911 30.572 29.762 -0.168 0.000 1.405 362 H HN 0.987 nan 8.280 nan 0.000 0.502 363 D N 1.069 121.417 120.400 -0.086 0.000 2.283 363 D HA 0.060 4.702 4.640 0.002 0.000 0.248 363 D C 1.125 177.386 176.300 -0.065 0.000 1.072 363 D CA -0.265 53.664 54.000 -0.118 0.000 0.929 363 D CB 1.513 42.249 40.800 -0.107 0.000 1.182 363 D HN 0.427 nan 8.370 nan 0.000 0.433 364 E N 1.324 121.487 120.200 -0.062 0.000 2.106 364 E HA -0.112 4.239 4.350 0.002 0.000 0.192 364 E C 0.707 176.985 176.600 -0.537 0.000 0.984 364 E CA 0.964 57.188 56.400 -0.294 0.000 0.806 364 E CB 0.098 29.646 29.700 -0.253 0.000 0.750 364 E HN 0.549 nan 8.360 nan 0.000 0.458 365 F N -0.648 119.318 119.950 0.027 0.000 2.798 365 F HA 0.303 4.831 4.527 0.001 0.000 0.328 365 F C 0.543 176.360 175.800 0.028 0.000 1.098 365 F CA -0.317 57.701 58.000 0.030 0.000 1.172 365 F CB 0.884 39.905 39.000 0.035 0.000 1.072 365 F HN -0.341 nan 8.300 nan 0.000 0.555 366 R N -0.205 120.383 120.500 0.147 0.000 2.807 366 R HA 0.665 5.006 4.340 0.002 0.000 0.276 366 R C -0.664 175.662 176.300 0.044 0.000 0.979 366 R CA -0.689 55.468 56.100 0.096 0.000 0.928 366 R CB 2.049 32.407 30.300 0.097 0.000 1.191 366 R HN -0.013 nan 8.270 nan 0.000 0.471 367 T N -1.502 113.074 114.554 0.036 0.000 2.879 367 T HA 0.618 4.969 4.350 0.002 0.000 0.290 367 T C -0.083 174.621 174.700 0.006 0.000 0.993 367 T CA -0.899 61.209 62.100 0.013 0.000 0.975 367 T CB 1.726 70.596 68.868 0.003 0.000 0.981 367 T HN 0.682 nan 8.240 nan 0.000 0.439 368 A N 2.526 125.334 122.820 -0.021 0.000 2.531 368 A HA 0.648 4.969 4.320 0.002 0.000 0.236 368 A C 0.686 178.296 177.584 0.043 0.000 1.062 368 A CA 0.056 52.093 52.037 -0.001 0.000 0.760 368 A CB -0.602 18.314 19.000 -0.140 0.000 0.995 368 A HN 1.878 nan 8.150 nan 0.000 0.501 369 A N 1.358 124.287 122.820 0.181 0.000 2.587 369 A HA 0.649 4.970 4.320 0.002 0.000 0.293 369 A C -1.123 176.583 177.584 0.204 0.000 1.087 369 A CA -0.435 51.698 52.037 0.159 0.000 0.692 369 A CB 1.453 20.491 19.000 0.063 0.000 1.291 369 A HN 1.366 nan 8.150 nan 0.000 0.407 370 V N 1.737 121.735 119.914 0.140 0.000 2.376 370 V HA 0.503 4.625 4.120 0.002 0.000 0.287 370 V C -0.451 175.580 176.094 -0.105 0.000 1.015 370 V CA -0.242 62.062 62.300 0.007 0.000 0.834 370 V CB 0.958 32.826 31.823 0.074 0.000 1.001 370 V HN 0.917 nan 8.190 nan 0.000 0.428 371 E N 2.563 122.634 120.200 -0.216 0.000 2.266 371 E HA 0.843 5.194 4.350 0.002 0.000 0.268 371 E C 0.037 176.372 176.600 -0.441 0.000 0.879 371 E CA -0.595 55.664 56.400 -0.234 0.000 0.762 371 E CB 2.814 32.518 29.700 0.007 0.000 1.199 371 E HN 0.842 nan 8.360 nan 0.000 0.422 372 G N 1.678 110.037 108.800 -0.736 0.000 2.548 372 G HA2 0.460 4.422 3.960 0.002 0.000 0.301 372 G HA3 0.460 4.422 3.960 0.002 0.000 0.301 372 G C -2.850 171.794 174.900 -0.427 0.000 1.349 372 G CA -0.859 43.713 45.100 -0.880 0.000 0.792 372 G HN 0.374 nan 8.290 nan 0.000 0.481 373 P HA 0.609 nan 4.420 nan 0.000 0.277 373 P C -1.475 175.559 177.300 -0.443 0.000 1.240 373 P CA -0.183 62.833 63.100 -0.141 0.000 0.798 373 P CB 1.066 32.846 31.700 0.133 0.000 0.979 374 F N -0.010 119.947 119.950 0.012 0.000 2.532 374 F HA 0.365 4.893 4.527 0.002 0.000 0.321 374 F C 0.205 176.042 175.800 0.061 0.000 1.089 374 F CA -1.055 56.975 58.000 0.051 0.000 0.926 374 F CB 2.179 41.248 39.000 0.115 0.000 1.168 374 F HN 0.026 nan 8.300 nan 0.000 0.459 375 V N 3.213 123.251 119.914 0.207 0.000 2.394 375 V HA 0.762 4.883 4.120 0.002 0.000 0.282 375 V C -0.369 175.786 176.094 0.101 0.000 1.031 375 V CA 0.168 62.547 62.300 0.131 0.000 0.881 375 V CB 1.142 33.014 31.823 0.081 0.000 0.982 375 V HN 0.949 nan 8.190 nan 0.000 0.451 376 T N 4.280 118.879 114.554 0.074 0.000 2.716 376 T HA 0.607 4.958 4.350 0.002 0.000 0.286 376 T C -0.155 174.558 174.700 0.021 0.000 1.052 376 T CA -0.944 61.170 62.100 0.024 0.000 1.024 376 T CB 1.017 69.890 68.868 0.008 0.000 1.349 376 T HN 0.543 nan 8.240 nan 0.000 0.525 377 L N 1.520 122.746 121.223 0.004 0.000 2.474 377 L HA 0.437 4.778 4.340 0.002 0.000 0.259 377 L C 0.487 177.373 176.870 0.026 0.000 1.232 377 L CA -0.325 54.523 54.840 0.013 0.000 0.821 377 L CB -0.024 42.040 42.059 0.008 0.000 1.108 377 L HN 0.929 nan 8.230 nan 0.000 0.495 378 D N -0.859 119.558 120.400 0.030 0.000 2.689 378 D HA 0.244 4.885 4.640 0.002 0.000 0.255 378 D C 0.722 177.046 176.300 0.041 0.000 1.113 378 D CA -0.797 53.226 54.000 0.038 0.000 1.115 378 D CB 0.732 41.555 40.800 0.037 0.000 1.334 378 D HN 0.483 nan 8.370 nan 0.000 0.621 379 M N -0.385 119.242 119.600 0.045 0.000 2.082 379 M HA -0.205 4.276 4.480 0.002 0.000 0.258 379 M C 1.388 177.711 176.300 0.040 0.000 1.069 379 M CA 1.891 57.221 55.300 0.050 0.000 1.102 379 M CB -0.177 32.452 32.600 0.049 0.000 1.336 379 M HN 0.431 nan 8.290 nan 0.000 0.404 380 E N 0.714 120.930 120.200 0.026 0.000 2.085 380 E HA -0.209 4.143 4.350 0.002 0.000 0.194 380 E C 1.612 178.220 176.600 0.013 0.000 0.994 380 E CA 1.754 58.163 56.400 0.014 0.000 0.801 380 E CB -0.490 29.214 29.700 0.007 0.000 0.743 380 E HN 0.612 nan 8.360 nan 0.000 0.453 381 D N -1.222 119.188 120.400 0.017 0.000 2.234 381 D HA -0.041 4.601 4.640 0.002 0.000 0.205 381 D C 1.293 177.605 176.300 0.021 0.000 0.962 381 D CA 0.828 54.835 54.000 0.012 0.000 0.855 381 D CB 0.053 40.858 40.800 0.009 0.000 0.951 381 D HN 0.263 nan 8.370 nan 0.000 0.500 382 c N 0.055 118.680 118.600 0.042 0.000 3.270 382 c HA 0.344 4.916 4.570 0.002 0.000 0.369 382 c C 1.465 175.616 174.090 0.102 0.000 1.326 382 c CA -0.478 55.890 56.329 0.065 0.000 1.846 382 c CB -0.009 42.548 42.510 0.079 0.000 2.534 382 c HN 0.182 nan 8.230 nan 0.000 0.649 383 G N 0.019 108.876 108.800 0.096 0.000 2.398 383 G HA2 0.343 4.304 3.960 0.002 0.000 0.246 383 G HA3 0.343 4.304 3.960 0.002 0.000 0.246 383 G C -0.915 174.082 174.900 0.162 0.000 1.289 383 G CA 0.304 45.482 45.100 0.129 0.000 0.869 383 G HN 0.402 nan 8.290 nan 0.000 0.543 384 Y N 2.744 123.100 120.300 0.093 0.000 2.304 384 Y HA 0.318 4.869 4.550 0.002 0.000 0.328 384 Y C 0.484 176.435 175.900 0.085 0.000 1.123 384 Y CA -0.523 57.642 58.100 0.107 0.000 1.218 384 Y CB 0.744 39.310 38.460 0.177 0.000 1.207 384 Y HN 0.495 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.349 118.700 -0.584 0.000 1.763 385 N HA 0.000 4.741 4.740 0.002 0.000 0.220 385 N CA 0.000 52.795 53.050 -0.426 0.000 0.885 385 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667