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 2fdp_1_A 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 XXXXSQDDcY 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 0.000 176.663 176.600 0.105 0.000 1.382 1 E CA 0.000 56.452 56.400 0.087 0.000 0.976 1 E CB 0.000 29.756 29.700 0.093 0.000 0.812 2 M N 0.996 120.649 119.600 0.089 0.000 2.382 2 M HA 0.190 4.665 4.480 -0.008 0.000 0.247 2 M C 0.317 176.655 176.300 0.064 0.000 1.104 2 M CA 0.216 55.574 55.300 0.097 0.000 1.030 2 M CB 1.264 33.931 32.600 0.113 0.000 1.424 2 M HN -0.198 nan 8.290 nan 0.000 0.486 3 V N 2.063 122.000 119.914 0.038 0.000 2.637 3 V HA -0.021 4.094 4.120 -0.008 0.000 0.296 3 V C 0.592 176.675 176.094 -0.018 0.000 1.046 3 V CA 0.365 62.672 62.300 0.012 0.000 1.066 3 V CB 0.735 32.556 31.823 -0.003 0.000 0.968 3 V HN 0.509 nan 8.190 nan 0.000 0.483 4 D N 2.932 123.320 120.400 -0.020 0.000 2.870 4 D HA -0.179 4.456 4.640 -0.008 0.000 0.228 4 D C 1.017 177.277 176.300 -0.067 0.000 1.147 4 D CA 1.133 55.108 54.000 -0.041 0.000 0.757 4 D CB -0.752 40.016 40.800 -0.054 0.000 1.091 4 D HN 0.887 nan 8.370 nan 0.000 0.429 5 N N -0.226 118.452 118.700 -0.036 0.000 2.353 5 N HA 0.007 4.742 4.740 -0.008 0.000 0.185 5 N C 0.549 176.061 175.510 0.003 0.000 1.098 5 N CA 0.121 53.151 53.050 -0.034 0.000 0.872 5 N CB -0.007 38.508 38.487 0.048 0.000 0.970 5 N HN 0.373 nan 8.380 nan 0.000 0.467 6 L N 0.814 122.034 121.223 -0.005 0.000 2.322 6 L HA 0.514 4.849 4.340 -0.008 0.000 0.279 6 L C 0.435 177.245 176.870 -0.100 0.000 1.036 6 L CA -0.716 54.112 54.840 -0.019 0.000 0.807 6 L CB 1.365 43.453 42.059 0.048 0.000 1.226 6 L HN -0.061 nan 8.230 nan 0.000 0.433 7 R N 1.291 121.570 120.500 -0.368 0.000 2.888 7 R HA 0.883 5.218 4.340 -0.008 0.000 0.264 7 R C -0.537 175.170 176.300 -0.987 0.000 1.045 7 R CA -0.860 54.911 56.100 -0.550 0.000 0.962 7 R CB 2.334 32.373 30.300 -0.435 0.000 1.210 7 R HN 0.827 nan 8.270 nan 0.000 0.479 8 G N 0.691 109.120 108.800 -0.619 0.000 2.322 8 G HA2 0.295 4.250 3.960 -0.008 0.000 0.295 8 G HA3 0.295 4.250 3.960 -0.008 0.000 0.295 8 G C -1.786 173.009 174.900 -0.174 0.000 1.369 8 G CA -0.780 44.079 45.100 -0.401 0.000 0.821 8 G HN 0.235 nan 8.290 nan 0.000 0.536 9 K N 0.499 120.855 120.400 -0.074 0.000 2.259 9 K HA 0.604 4.918 4.320 -0.008 0.000 0.252 9 K C 0.421 176.960 176.600 -0.102 0.000 0.936 9 K CA -0.454 55.798 56.287 -0.059 0.000 0.810 9 K CB 1.730 34.236 32.500 0.010 0.000 1.143 9 K HN 0.780 nan 8.250 nan 0.000 0.427 10 S N 1.120 116.768 115.700 -0.087 0.000 2.575 10 S HA 0.186 4.651 4.470 -0.008 0.000 0.295 10 S C 1.097 175.682 174.600 -0.025 0.000 1.267 10 S CA 0.160 58.321 58.200 -0.065 0.000 1.074 10 S CB 0.097 63.283 63.200 -0.024 0.000 0.829 10 S HN 0.953 nan 8.310 nan 0.000 0.497 11 G N 2.803 111.596 108.800 -0.012 0.000 2.153 11 G HA2 -0.263 3.691 3.960 -0.008 0.000 0.252 11 G HA3 -0.263 3.691 3.960 -0.008 0.000 0.252 11 G C 0.335 175.260 174.900 0.041 0.000 0.994 11 G CA 0.551 45.667 45.100 0.026 0.000 0.698 11 G HN 0.782 nan 8.290 nan 0.000 0.521 12 Q N -0.796 119.028 119.800 0.040 0.000 2.140 12 Q HA 0.457 4.792 4.340 -0.008 0.000 0.227 12 Q C 0.986 177.121 176.000 0.226 0.000 0.798 12 Q CA 0.230 56.112 55.803 0.132 0.000 0.987 12 Q CB 1.736 30.541 28.738 0.111 0.000 1.161 12 Q HN 1.702 nan 8.270 nan 0.000 0.480 13 G N 0.907 109.741 108.800 0.057 0.000 2.663 13 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.686 13 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.686 13 G C -1.348 173.492 174.900 -0.099 0.000 1.246 13 G CA -0.991 44.114 45.100 0.008 0.000 0.795 13 G HN 0.115 nan 8.290 nan 0.000 0.627 14 Y N 0.412 120.663 120.300 -0.081 0.000 2.323 14 Y HA 0.642 5.187 4.550 -0.008 0.000 0.331 14 Y C 0.798 176.629 175.900 -0.116 0.000 1.092 14 Y CA -0.079 57.940 58.100 -0.135 0.000 1.150 14 Y CB 1.422 39.813 38.460 -0.115 0.000 1.200 14 Y HN 0.765 nan 8.280 nan 0.000 0.472 15 Y N 0.157 120.502 120.300 0.076 0.000 2.570 15 Y HA 0.818 5.363 4.550 -0.008 0.000 0.345 15 Y C -1.529 174.407 175.900 0.061 0.000 1.014 15 Y CA -1.884 56.234 58.100 0.031 0.000 1.063 15 Y CB 0.774 39.292 38.460 0.096 0.000 1.272 15 Y HN 0.390 nan 8.280 nan 0.000 0.477 16 V N 1.877 121.950 119.914 0.264 0.000 2.715 16 V HA 0.364 4.479 4.120 -0.008 0.000 0.310 16 V C -0.653 175.570 176.094 0.213 0.000 1.054 16 V CA -0.912 61.501 62.300 0.188 0.000 0.928 16 V CB 1.750 33.612 31.823 0.066 0.000 1.007 16 V HN 0.971 nan 8.190 nan 0.000 0.437 17 E N 5.008 125.334 120.200 0.209 0.000 2.316 17 E HA 0.447 4.792 4.350 -0.008 0.000 0.275 17 E C -0.808 175.839 176.600 0.078 0.000 1.029 17 E CA -0.098 56.398 56.400 0.161 0.000 0.871 17 E CB 0.809 30.627 29.700 0.197 0.000 1.022 17 E HN 0.647 nan 8.360 nan 0.000 0.418 18 M N 2.203 121.831 119.600 0.047 0.000 2.593 18 M HA 0.294 4.769 4.480 -0.008 0.000 0.290 18 M C -0.894 175.412 176.300 0.011 0.000 1.244 18 M CA -0.799 54.505 55.300 0.005 0.000 0.857 18 M CB 2.607 35.192 32.600 -0.026 0.000 1.738 18 M HN 0.548 nan 8.290 nan 0.000 0.461 19 T N -0.375 114.182 114.554 0.004 0.000 2.856 19 T HA 0.842 5.187 4.350 -0.008 0.000 0.283 19 T C -0.841 173.865 174.700 0.010 0.000 1.008 19 T CA -0.771 61.333 62.100 0.007 0.000 0.997 19 T CB 1.361 70.233 68.868 0.007 0.000 0.992 19 T HN 0.405 nan 8.240 nan 0.000 0.454 20 V N 1.800 121.708 119.914 -0.010 0.000 2.638 20 V HA 0.876 4.991 4.120 -0.008 0.000 0.306 20 V C 0.808 176.931 176.094 0.048 0.000 1.052 20 V CA 0.185 62.458 62.300 -0.045 0.000 0.885 20 V CB 0.812 32.445 31.823 -0.317 0.000 0.999 20 V HN 1.646 nan 8.190 nan 0.000 0.424 21 G N 4.007 112.870 108.800 0.104 0.000 2.728 21 G HA2 0.018 3.973 3.960 -0.008 0.000 0.294 21 G HA3 0.018 3.973 3.960 -0.008 0.000 0.294 21 G C -0.465 174.500 174.900 0.108 0.000 1.342 21 G CA -0.272 44.928 45.100 0.167 0.000 0.866 21 G HN 1.098 nan 8.290 nan 0.000 0.534 22 S N 2.190 117.951 115.700 0.102 0.000 2.733 22 S HA 0.687 5.152 4.470 -0.008 0.000 0.294 22 S C -2.373 172.259 174.600 0.053 0.000 1.149 22 S CA -0.601 57.639 58.200 0.067 0.000 1.034 22 S CB 2.699 65.937 63.200 0.063 0.000 1.015 22 S HN 0.799 nan 8.310 nan 0.000 0.486 23 P HA 0.293 nan 4.420 nan 0.000 0.272 23 P C -2.878 174.445 177.300 0.037 0.000 1.223 23 P CA -1.533 61.585 63.100 0.030 0.000 0.784 23 P CB -0.765 30.945 31.700 0.016 0.000 0.923 24 P HA 0.120 nan 4.420 nan 0.000 0.265 24 P C -0.481 176.834 177.300 0.025 0.000 1.193 24 P CA 0.509 63.628 63.100 0.032 0.000 0.765 24 P CB 0.251 31.963 31.700 0.020 0.000 0.823 25 Q N 1.340 121.159 119.800 0.032 0.000 2.347 25 Q HA 0.275 4.610 4.340 -0.008 0.000 0.262 25 Q C -0.358 175.647 176.000 0.008 0.000 0.980 25 Q CA -0.432 55.384 55.803 0.022 0.000 0.867 25 Q CB 0.965 29.736 28.738 0.056 0.000 1.242 25 Q HN 0.370 nan 8.270 nan 0.000 0.453 26 T N 4.017 118.571 114.554 0.001 0.000 2.799 26 T HA 0.353 4.697 4.350 -0.008 0.000 0.296 26 T C -0.243 174.460 174.700 0.005 0.000 0.947 26 T CA 0.090 62.193 62.100 0.005 0.000 1.141 26 T CB 0.058 68.929 68.868 0.005 0.000 0.891 26 T HN 0.336 nan 8.240 nan 0.000 0.533 27 L N 3.780 125.012 121.223 0.014 0.000 2.455 27 L HA 0.409 4.744 4.340 -0.008 0.000 0.264 27 L C -0.142 176.752 176.870 0.040 0.000 0.968 27 L CA -0.974 53.878 54.840 0.019 0.000 0.827 27 L CB 2.106 44.174 42.059 0.016 0.000 1.317 27 L HN 0.528 nan 8.230 nan 0.000 0.407 28 N N 3.421 122.130 118.700 0.015 0.000 2.458 28 N HA 0.464 5.199 4.740 -0.008 0.000 0.270 28 N C -1.041 174.540 175.510 0.118 0.000 1.102 28 N CA -0.293 52.767 53.050 0.017 0.000 0.967 28 N CB 0.934 39.239 38.487 -0.305 0.000 1.078 28 N HN 0.269 nan 8.380 nan 0.000 0.471 29 I N 2.923 123.592 120.570 0.166 0.000 2.436 29 I HA 0.231 4.396 4.170 -0.008 0.000 0.289 29 I C -0.058 176.105 176.117 0.076 0.000 1.010 29 I CA -0.770 60.621 61.300 0.151 0.000 1.098 29 I CB 1.380 39.467 38.000 0.145 0.000 1.266 29 I HN 0.457 nan 8.210 nan 0.000 0.434 30 L N 6.839 127.992 121.223 -0.117 0.000 2.455 30 L HA 0.191 4.526 4.340 -0.008 0.000 0.272 30 L C -0.208 176.541 176.870 -0.202 0.000 1.174 30 L CA 0.027 54.654 54.840 -0.355 0.000 0.869 30 L CB 0.838 42.255 42.059 -1.071 0.000 1.130 30 L HN 0.342 nan 8.230 nan 0.000 0.474 31 V N 4.887 124.716 119.914 -0.141 0.000 2.389 31 V HA 0.177 4.292 4.120 -0.008 0.000 0.264 31 V C -0.376 175.639 176.094 -0.132 0.000 1.049 31 V CA -0.132 62.088 62.300 -0.134 0.000 0.932 31 V CB 0.905 32.662 31.823 -0.110 0.000 1.011 31 V HN 0.725 nan 8.190 nan 0.000 0.475 32 D N 3.220 123.546 120.400 -0.123 0.000 2.469 32 D HA 0.255 4.890 4.640 -0.008 0.000 0.251 32 D C 1.055 177.334 176.300 -0.035 0.000 1.173 32 D CA -0.253 53.705 54.000 -0.069 0.000 0.882 32 D CB 1.781 42.549 40.800 -0.052 0.000 1.129 32 D HN 0.547 nan 8.370 nan 0.000 0.549 33 T N -0.081 114.461 114.554 -0.021 0.000 3.148 33 T HA 0.165 4.510 4.350 -0.008 0.000 0.253 33 T C 1.552 176.386 174.700 0.223 0.000 1.134 33 T CA 0.228 62.369 62.100 0.068 0.000 1.051 33 T CB 0.277 69.072 68.868 -0.121 0.000 0.959 33 T HN 0.312 nan 8.240 nan 0.000 0.525 34 G N 0.970 109.869 108.800 0.165 0.000 3.088 34 G HA2 0.406 4.361 3.960 -0.008 0.000 0.217 34 G HA3 0.406 4.361 3.960 -0.008 0.000 0.217 34 G C 0.419 175.428 174.900 0.182 0.000 1.159 34 G CA 0.169 45.406 45.100 0.228 0.000 0.760 34 G HN 0.738 nan 8.290 nan 0.000 0.550 35 S N -1.862 113.903 115.700 0.109 0.000 2.720 35 S HA 0.649 5.114 4.470 -0.008 0.000 0.287 35 S C 0.001 174.614 174.600 0.022 0.000 1.168 35 S CA -0.238 58.003 58.200 0.069 0.000 0.832 35 S CB 1.832 65.207 63.200 0.291 0.000 1.166 35 S HN -0.069 nan 8.310 nan 0.000 0.493 36 S N -0.024 115.689 115.700 0.022 0.000 2.780 36 S HA 0.371 4.836 4.470 -0.008 0.000 0.248 36 S C -0.488 174.182 174.600 0.117 0.000 1.036 36 S CA -0.451 57.767 58.200 0.031 0.000 1.061 36 S CB -0.399 62.790 63.200 -0.019 0.000 1.037 36 S HN 0.673 nan 8.310 nan 0.000 0.584 37 N N 1.317 120.129 118.700 0.187 0.000 2.421 37 N HA 0.430 5.165 4.740 -0.008 0.000 0.285 37 N C -1.343 174.374 175.510 0.345 0.000 1.027 37 N CA -0.408 52.808 53.050 0.276 0.000 0.918 37 N CB 0.944 39.646 38.487 0.359 0.000 1.152 37 N HN 0.277 nan 8.380 nan 0.000 0.485 38 F N 2.609 122.631 119.950 0.120 0.000 2.375 38 F HA 0.601 5.123 4.527 -0.008 0.000 0.362 38 F C -0.295 175.494 175.800 -0.019 0.000 1.129 38 F CA -0.691 57.331 58.000 0.037 0.000 1.154 38 F CB 0.249 39.267 39.000 0.030 0.000 1.205 38 F HN 0.419 nan 8.300 nan 0.000 0.513 39 A N 5.798 128.469 122.820 -0.248 0.000 2.414 39 A HA 0.781 5.096 4.320 -0.008 0.000 0.306 39 A C -1.367 175.924 177.584 -0.489 0.000 1.054 39 A CA -0.580 51.119 52.037 -0.563 0.000 0.724 39 A CB 1.735 20.099 19.000 -1.061 0.000 1.267 39 A HN 0.823 nan 8.150 nan 0.000 0.418 40 V N -0.513 119.142 119.914 -0.432 0.000 2.841 40 V HA 0.884 4.999 4.120 -0.008 0.000 0.310 40 V C 0.377 176.468 176.094 -0.006 0.000 1.090 40 V CA -0.304 61.890 62.300 -0.176 0.000 0.930 40 V CB 1.165 32.822 31.823 -0.276 0.000 1.014 40 V HN 1.645 nan 8.190 nan 0.000 0.425 41 G N 1.864 110.758 108.800 0.157 0.000 2.272 41 G HA2 0.494 4.449 3.960 -0.008 0.000 0.247 41 G HA3 0.494 4.449 3.960 -0.008 0.000 0.247 41 G C 0.586 175.574 174.900 0.146 0.000 1.272 41 G CA 0.235 45.421 45.100 0.143 0.000 0.921 41 G HN 1.909 nan 8.290 nan 0.000 0.495 42 A N 1.626 124.505 122.820 0.099 0.000 2.571 42 A HA 0.779 5.094 4.320 -0.008 0.000 0.274 42 A C 0.823 178.415 177.584 0.014 0.000 1.196 42 A CA 0.756 52.870 52.037 0.129 0.000 0.957 42 A CB 0.222 19.248 19.000 0.044 0.000 1.150 42 A HN 1.750 nan 8.150 nan 0.000 0.539 43 A N 0.104 122.779 122.820 -0.242 0.000 2.572 43 A HA 0.749 5.064 4.320 -0.008 0.000 0.295 43 A C -3.232 173.872 177.584 -0.800 0.000 1.072 43 A CA -1.568 50.163 52.037 -0.511 0.000 0.691 43 A CB 0.573 19.453 19.000 -0.201 0.000 1.291 43 A HN 0.017 nan 8.150 nan 0.000 0.404 44 P HA 0.158 nan 4.420 nan 0.000 0.264 44 P C -0.779 176.367 177.300 -0.257 0.000 1.183 44 P CA 0.743 63.501 63.100 -0.571 0.000 0.763 44 P CB 0.135 31.634 31.700 -0.334 0.000 0.807 45 H N 3.230 122.111 119.070 -0.316 0.000 2.954 45 H HA 0.205 4.756 4.556 -0.008 0.000 0.361 45 H C -2.065 173.114 175.328 -0.248 0.000 1.122 45 H CA -1.914 53.971 56.048 -0.272 0.000 1.217 45 H CB 2.258 31.829 29.762 -0.317 0.000 1.776 45 H HN 0.156 nan 8.280 nan 0.000 0.533 46 P HA -0.070 nan 4.420 nan 0.000 0.220 46 P C 0.832 178.132 177.300 -0.001 0.000 1.144 46 P CA 1.330 64.230 63.100 -0.334 0.000 0.800 46 P CB -0.005 31.373 31.700 -0.536 0.000 0.772 47 F N -2.220 117.698 119.950 -0.053 0.000 2.721 47 F HA 0.180 4.702 4.527 -0.008 0.000 0.301 47 F C 1.001 176.584 175.800 -0.360 0.000 1.096 47 F CA -0.604 57.317 58.000 -0.131 0.000 1.308 47 F CB 0.378 39.387 39.000 0.016 0.000 1.086 47 F HN -0.228 nan 8.300 nan 0.000 0.587 48 L N 0.654 121.776 121.223 -0.169 0.000 2.307 48 L HA 0.246 4.581 4.340 -0.008 0.000 0.282 48 L C 1.007 177.738 176.870 -0.232 0.000 1.051 48 L CA -0.533 54.121 54.840 -0.310 0.000 0.804 48 L CB 1.096 42.950 42.059 -0.342 0.000 1.197 48 L HN 0.096 nan 8.230 nan 0.000 0.431 49 H N 2.959 121.984 119.070 -0.075 0.000 2.520 49 H HA 0.168 4.719 4.556 -0.008 0.000 0.279 49 H C 0.217 175.545 175.328 -0.000 0.000 0.990 49 H CA 0.393 56.420 56.048 -0.035 0.000 1.288 49 H CB 0.600 30.327 29.762 -0.059 0.000 1.446 49 H HN 0.544 nan 8.280 nan 0.000 0.538 50 R N -0.529 120.039 120.500 0.112 0.000 2.781 50 R HA 0.398 4.733 4.340 -0.008 0.000 0.269 50 R C -1.624 174.762 176.300 0.143 0.000 1.025 50 R CA -0.932 55.217 56.100 0.082 0.000 0.914 50 R CB 1.914 32.214 30.300 -0.000 0.000 1.236 50 R HN 0.038 nan 8.270 nan 0.000 0.465 51 Y N -2.164 118.116 120.300 -0.033 0.000 2.670 51 Y HA 0.495 5.040 4.550 -0.008 0.000 0.334 51 Y C -1.613 174.315 175.900 0.047 0.000 1.185 51 Y CA -1.673 56.414 58.100 -0.022 0.000 1.053 51 Y CB 0.805 39.231 38.460 -0.056 0.000 1.298 51 Y HN 0.561 nan 8.280 nan 0.000 0.459 52 Y N 2.760 123.084 120.300 0.041 0.000 2.402 52 Y HA 0.338 4.883 4.550 -0.008 0.000 0.333 52 Y C -0.645 175.219 175.900 -0.060 0.000 1.076 52 Y CA -0.785 57.280 58.100 -0.058 0.000 1.299 52 Y CB 0.855 39.275 38.460 -0.067 0.000 1.197 52 Y HN 0.686 nan 8.280 nan 0.000 0.517 53 Q N 7.112 126.718 119.800 -0.323 0.000 2.456 53 Q HA 0.302 4.637 4.340 -0.008 0.000 0.252 53 Q C 0.744 176.376 176.000 -0.613 0.000 1.042 53 Q CA -0.483 55.071 55.803 -0.415 0.000 0.766 53 Q CB 1.205 29.765 28.738 -0.297 0.000 1.196 53 Q HN 0.790 nan 8.270 nan 0.000 0.504 54 R N 1.004 120.978 120.500 -0.876 0.000 2.148 54 R HA -0.168 4.167 4.340 -0.008 0.000 0.227 54 R C 2.040 178.048 176.300 -0.486 0.000 1.103 54 R CA 1.165 56.660 56.100 -1.009 0.000 0.983 54 R CB 0.157 29.580 30.300 -1.461 0.000 0.874 54 R HN 0.605 nan 8.270 nan 0.000 0.451 55 Q N 0.809 120.426 119.800 -0.305 0.000 2.297 55 Q HA -0.114 4.221 4.340 -0.008 0.000 0.204 55 Q C 1.529 177.475 176.000 -0.090 0.000 0.962 55 Q CA 1.342 57.062 55.803 -0.138 0.000 0.879 55 Q CB -0.014 28.664 28.738 -0.100 0.000 0.947 55 Q HN 0.416 nan 8.270 nan 0.000 0.462 56 L N 1.047 122.200 121.223 -0.117 0.000 2.607 56 L HA 0.216 4.551 4.340 -0.008 0.000 0.228 56 L C 0.879 177.737 176.870 -0.020 0.000 1.123 56 L CA -0.170 54.632 54.840 -0.064 0.000 0.890 56 L CB 0.569 42.581 42.059 -0.079 0.000 1.103 56 L HN 0.012 nan 8.230 nan 0.000 0.468 57 S N -0.764 114.932 115.700 -0.007 0.000 2.433 57 S HA 0.186 4.651 4.470 -0.008 0.000 0.310 57 S C 1.175 175.841 174.600 0.110 0.000 1.097 57 S CA -0.371 57.875 58.200 0.076 0.000 1.103 57 S CB 1.369 64.661 63.200 0.153 0.000 0.992 57 S HN 0.278 nan 8.310 nan 0.000 0.469 58 S N 2.983 118.737 115.700 0.091 0.000 2.461 58 S HA -0.077 4.388 4.470 -0.008 0.000 0.228 58 S C 1.428 176.087 174.600 0.098 0.000 1.005 58 S CA 1.047 59.296 58.200 0.083 0.000 0.942 58 S CB -0.783 62.449 63.200 0.054 0.000 0.776 58 S HN 0.868 nan 8.310 nan 0.000 0.514 59 T N -1.962 112.664 114.554 0.121 0.000 3.122 59 T HA 0.220 4.565 4.350 -0.008 0.000 0.250 59 T C 0.177 174.968 174.700 0.152 0.000 1.067 59 T CA -0.587 61.580 62.100 0.111 0.000 0.966 59 T CB -0.741 68.186 68.868 0.098 0.000 1.002 59 T HN 0.435 nan 8.240 nan 0.000 0.542 60 Y N 2.887 123.232 120.300 0.076 0.000 2.442 60 Y HA 0.447 4.992 4.550 -0.009 0.000 0.330 60 Y C 0.127 176.064 175.900 0.062 0.000 1.129 60 Y CA -1.213 56.941 58.100 0.090 0.000 1.365 60 Y CB 0.424 38.928 38.460 0.073 0.000 1.233 60 Y HN 0.027 nan 8.280 nan 0.000 0.529 61 R N 4.818 124.909 120.500 -0.682 0.000 2.476 61 R HA 0.172 4.507 4.340 -0.008 0.000 0.305 61 R C -1.395 174.401 176.300 -0.841 0.000 0.965 61 R CA -1.006 54.724 56.100 -0.616 0.000 0.867 61 R CB 1.082 31.239 30.300 -0.237 0.000 1.176 61 R HN 0.679 nan 8.270 nan 0.000 0.447 62 D N 2.654 122.640 120.400 -0.690 0.000 2.389 62 D HA 0.058 4.693 4.640 -0.008 0.000 0.247 62 D C 0.559 176.779 176.300 -0.132 0.000 1.128 62 D CA 0.094 53.903 54.000 -0.319 0.000 0.884 62 D CB 1.198 41.943 40.800 -0.092 0.000 1.194 62 D HN 0.462 nan 8.370 nan 0.000 0.441 63 L N 3.009 124.210 121.223 -0.037 0.000 2.640 63 L HA 0.236 4.571 4.340 -0.008 0.000 0.230 63 L C 1.037 177.920 176.870 0.021 0.000 1.123 63 L CA -0.162 54.677 54.840 -0.002 0.000 0.900 63 L CB 0.047 42.121 42.059 0.026 0.000 1.146 63 L HN 0.507 nan 8.230 nan 0.000 0.484 64 R N 0.878 121.398 120.500 0.034 0.000 3.516 64 R HA -0.193 4.142 4.340 -0.008 0.000 0.271 64 R C -0.462 175.865 176.300 0.045 0.000 1.098 64 R CA 0.803 56.927 56.100 0.041 0.000 0.732 64 R CB -1.243 29.072 30.300 0.025 0.000 1.152 64 R HN 0.232 nan 8.270 nan 0.000 0.455 65 K N -0.812 119.623 120.400 0.059 0.000 2.443 65 K HA 0.425 4.740 4.320 -0.008 0.000 0.252 65 K C 0.084 176.732 176.600 0.079 0.000 0.933 65 K CA -0.163 56.160 56.287 0.061 0.000 0.792 65 K CB 2.026 34.561 32.500 0.057 0.000 1.185 65 K HN 0.172 nan 8.250 nan 0.000 0.425 66 G N 1.104 109.949 108.800 0.074 0.000 2.444 66 G HA2 0.470 4.425 3.960 -0.008 0.000 0.268 66 G HA3 0.470 4.425 3.960 -0.008 0.000 0.268 66 G C -1.156 173.807 174.900 0.106 0.000 1.203 66 G CA -0.329 44.826 45.100 0.091 0.000 0.835 66 G HN 0.355 nan 8.290 nan 0.000 0.543 67 V N 2.325 122.328 119.914 0.148 0.000 2.925 67 V HA 0.775 4.890 4.120 -0.008 0.000 0.311 67 V C -1.857 174.337 176.094 0.167 0.000 1.104 67 V CA -0.951 61.441 62.300 0.152 0.000 0.954 67 V CB 2.097 34.036 31.823 0.192 0.000 1.022 67 V HN 0.829 nan 8.190 nan 0.000 0.427 68 Y N 4.886 125.100 120.300 -0.143 0.000 2.396 68 Y HA 0.758 5.303 4.550 -0.008 0.000 0.332 68 Y C -1.579 173.971 175.900 -0.583 0.000 1.034 68 Y CA -0.759 57.145 58.100 -0.326 0.000 1.057 68 Y CB 2.108 40.449 38.460 -0.198 0.000 1.220 68 Y HN 0.405 nan 8.280 nan 0.000 0.440 69 V N 8.814 127.710 119.914 -1.697 0.000 2.376 69 V HA 0.485 4.600 4.120 -0.008 0.000 0.287 69 V C -2.508 172.516 176.094 -1.784 0.000 1.015 69 V CA -1.739 59.510 62.300 -1.751 0.000 0.834 69 V CB 1.704 32.443 31.823 -1.806 0.000 1.001 69 V HN 0.671 nan 8.190 nan 0.000 0.428 70 P HA 0.434 nan 4.420 nan 0.000 0.297 70 P C -1.166 175.762 177.300 -0.620 0.000 1.342 70 P CA -0.337 62.275 63.100 -0.814 0.000 0.801 70 P CB 0.668 32.093 31.700 -0.459 0.000 0.920 71 Y N 0.523 120.686 120.300 -0.228 0.000 2.356 71 Y HA 0.195 4.740 4.550 -0.008 0.000 0.341 71 Y C 2.463 178.345 175.900 -0.030 0.000 1.343 71 Y CA -0.134 57.915 58.100 -0.086 0.000 1.570 71 Y CB -0.487 37.975 38.460 0.004 0.000 1.558 71 Y HN 0.211 nan 8.280 nan 0.000 0.557 72 T N -0.598 114.074 114.554 0.196 0.000 2.788 72 T HA -0.131 4.214 4.350 -0.008 0.000 0.268 72 T C 0.261 175.028 174.700 0.112 0.000 1.044 72 T CA 1.280 63.445 62.100 0.107 0.000 1.139 72 T CB -0.150 68.765 68.868 0.079 0.000 0.867 72 T HN 0.392 nan 8.240 nan 0.000 0.454 73 Q N -0.229 119.665 119.800 0.156 0.000 2.290 73 Q HA 0.495 4.830 4.340 -0.008 0.000 0.269 73 Q C -0.432 175.701 176.000 0.222 0.000 1.016 73 Q CA -0.418 55.476 55.803 0.151 0.000 0.754 73 Q CB 2.090 30.897 28.738 0.116 0.000 1.247 73 Q HN 0.506 nan 8.270 nan 0.000 0.451 74 G N 2.620 111.554 108.800 0.223 0.000 2.690 74 G HA2 -0.158 3.797 3.960 -0.008 0.000 0.686 74 G HA3 -0.158 3.797 3.960 -0.008 0.000 0.686 74 G C -1.252 173.820 174.900 0.287 0.000 1.277 74 G CA -0.412 44.866 45.100 0.297 0.000 0.799 74 G HN 0.613 nan 8.290 nan 0.000 0.613 75 K N -0.429 120.092 120.400 0.200 0.000 2.568 75 K HA 0.751 5.066 4.320 -0.008 0.000 0.273 75 K C -0.511 176.060 176.600 -0.048 0.000 0.951 75 K CA -1.118 55.128 56.287 -0.068 0.000 0.854 75 K CB 1.927 34.396 32.500 -0.051 0.000 1.424 75 K HN 1.429 nan 8.250 nan 0.000 0.427 76 W N 0.606 121.769 121.300 -0.228 0.000 3.029 76 W HA 0.655 5.309 4.660 -0.009 0.000 0.339 76 W C -1.363 175.135 176.519 -0.035 0.000 1.198 76 W CA -0.721 56.515 57.345 -0.183 0.000 1.148 76 W CB 1.241 30.440 29.460 -0.435 0.000 1.451 76 W HN 0.727 nan 8.180 nan 0.000 0.564 77 E N 0.084 120.574 120.200 0.483 0.000 2.256 77 E HA 0.677 5.022 4.350 -0.008 0.000 0.267 77 E C -0.493 176.375 176.600 0.448 0.000 0.892 77 E CA -0.588 56.061 56.400 0.415 0.000 0.775 77 E CB 2.529 32.372 29.700 0.238 0.000 1.207 77 E HN 0.752 nan 8.360 nan 0.000 0.420 78 G N 1.655 110.688 108.800 0.388 0.000 2.623 78 G HA2 0.336 4.291 3.960 -0.008 0.000 0.290 78 G HA3 0.336 4.291 3.960 -0.008 0.000 0.290 78 G C -1.437 173.580 174.900 0.194 0.000 1.437 78 G CA -0.677 44.576 45.100 0.254 0.000 0.798 78 G HN 0.435 nan 8.290 nan 0.000 0.488 79 E N -0.085 120.199 120.200 0.140 0.000 2.175 79 E HA 0.484 4.829 4.350 -0.008 0.000 0.278 79 E C -0.126 176.565 176.600 0.152 0.000 0.969 79 E CA -0.424 56.057 56.400 0.135 0.000 0.796 79 E CB 2.075 31.847 29.700 0.119 0.000 1.104 79 E HN 0.299 nan 8.360 nan 0.000 0.395 80 L N 2.306 123.616 121.223 0.146 0.000 2.395 80 L HA 0.659 4.994 4.340 -0.008 0.000 0.269 80 L C 0.649 177.612 176.870 0.156 0.000 1.133 80 L CA -0.026 54.901 54.840 0.144 0.000 0.812 80 L CB 1.030 43.160 42.059 0.119 0.000 1.125 80 L HN 0.680 nan 8.230 nan 0.000 0.452 81 G N 0.219 109.119 108.800 0.167 0.000 2.495 81 G HA2 0.526 4.481 3.960 -0.008 0.000 0.294 81 G HA3 0.526 4.481 3.960 -0.008 0.000 0.294 81 G C -1.321 173.662 174.900 0.139 0.000 1.397 81 G CA -0.364 44.818 45.100 0.137 0.000 0.790 81 G HN 0.527 nan 8.290 nan 0.000 0.486 82 T N -1.382 113.211 114.554 0.066 0.000 2.887 82 T HA 0.789 5.134 4.350 -0.008 0.000 0.288 82 T C -1.328 173.464 174.700 0.154 0.000 1.021 82 T CA -0.729 61.434 62.100 0.105 0.000 1.000 82 T CB 2.830 71.729 68.868 0.052 0.000 1.034 82 T HN 0.574 nan 8.240 nan 0.000 0.467 83 D N 0.430 120.943 120.400 0.188 0.000 2.639 83 D HA 0.329 4.964 4.640 -0.008 0.000 0.271 83 D C -0.902 175.493 176.300 0.158 0.000 1.254 83 D CA -0.701 53.422 54.000 0.204 0.000 0.810 83 D CB 2.024 43.008 40.800 0.306 0.000 1.351 83 D HN 0.616 nan 8.370 nan 0.000 0.427 84 L N 1.184 122.489 121.223 0.136 0.000 2.360 84 L HA 0.399 4.734 4.340 -0.008 0.000 0.276 84 L C -0.147 176.794 176.870 0.118 0.000 1.121 84 L CA -0.453 54.454 54.840 0.112 0.000 0.845 84 L CB 0.877 42.987 42.059 0.085 0.000 1.143 84 L HN 0.050 nan 8.230 nan 0.000 0.452 85 V N 2.212 122.212 119.914 0.144 0.000 2.680 85 V HA 0.569 4.684 4.120 -0.008 0.000 0.309 85 V C -0.085 176.087 176.094 0.130 0.000 1.052 85 V CA -0.463 61.929 62.300 0.153 0.000 0.908 85 V CB 1.906 33.880 31.823 0.253 0.000 1.001 85 V HN 0.782 nan 8.190 nan 0.000 0.431 86 S N 2.954 118.698 115.700 0.075 0.000 2.595 86 S HA 0.788 5.253 4.470 -0.008 0.000 0.281 86 S C -0.915 173.700 174.600 0.025 0.000 1.117 86 S CA -0.480 57.755 58.200 0.059 0.000 0.873 86 S CB 1.829 65.050 63.200 0.034 0.000 1.108 86 S HN 0.562 nan 8.310 nan 0.000 0.477 87 I N 3.156 123.747 120.570 0.035 0.000 2.437 87 I HA 0.328 4.493 4.170 -0.008 0.000 0.279 87 I C -1.996 174.120 176.117 -0.001 0.000 1.028 87 I CA -1.948 59.362 61.300 0.018 0.000 1.142 87 I CB 1.737 39.764 38.000 0.045 0.000 1.266 87 I HN 0.394 nan 8.210 nan 0.000 0.461 88 P HA -0.173 nan 4.420 nan 0.000 0.215 88 P C 0.840 178.004 177.300 -0.226 0.000 1.157 88 P CA 1.526 64.522 63.100 -0.173 0.000 0.868 88 P CB 0.082 31.616 31.700 -0.278 0.000 0.788 89 H N -1.382 117.713 119.070 0.043 0.000 2.568 89 H HA 0.398 4.949 4.556 -0.009 0.000 0.302 89 H C 1.201 176.559 175.328 0.051 0.000 1.065 89 H CA 0.241 56.316 56.048 0.045 0.000 1.140 89 H CB -0.269 29.521 29.762 0.046 0.000 1.474 89 H HN 0.119 nan 8.280 nan 0.000 0.545 90 G N 1.105 109.975 108.800 0.116 0.000 3.122 90 G HA2 0.295 4.250 3.960 -0.008 0.000 0.180 90 G HA3 0.295 4.250 3.960 -0.008 0.000 0.180 90 G C -2.420 172.529 174.900 0.083 0.000 1.279 90 G CA -1.305 43.859 45.100 0.107 0.000 0.987 90 G HN -0.064 nan 8.290 nan 0.000 0.589 91 P HA 0.122 nan 4.420 nan 0.000 0.271 91 P C -0.745 176.579 177.300 0.040 0.000 1.216 91 P CA -0.336 62.799 63.100 0.057 0.000 0.776 91 P CB 0.620 32.349 31.700 0.047 0.000 0.881 92 N N 1.917 120.637 118.700 0.033 0.000 3.103 92 N HA 0.158 4.893 4.740 -0.008 0.000 0.305 92 N C -0.056 175.467 175.510 0.021 0.000 1.232 92 N CA 0.169 53.233 53.050 0.023 0.000 1.190 92 N CB -0.540 37.959 38.487 0.021 0.000 1.461 92 N HN 0.243 nan 8.380 nan 0.000 0.538 93 V N -2.317 117.609 119.914 0.020 0.000 3.049 93 V HA 0.664 4.779 4.120 -0.008 0.000 0.309 93 V C -0.058 176.047 176.094 0.019 0.000 1.148 93 V CA -0.880 61.428 62.300 0.013 0.000 0.990 93 V CB 2.101 33.920 31.823 -0.005 0.000 1.039 93 V HN 0.075 nan 8.190 nan 0.000 0.430 94 T N 2.739 117.302 114.554 0.016 0.000 2.792 94 T HA 0.767 5.112 4.350 -0.008 0.000 0.280 94 T C -0.304 174.405 174.700 0.015 0.000 0.990 94 T CA -0.502 61.615 62.100 0.029 0.000 0.960 94 T CB 1.402 70.289 68.868 0.032 0.000 0.939 94 T HN 1.388 nan 8.240 nan 0.000 0.439 95 V N 1.082 121.015 119.914 0.032 0.000 2.823 95 V HA 0.693 4.808 4.120 -0.008 0.000 0.312 95 V C -0.250 175.875 176.094 0.051 0.000 1.072 95 V CA -1.578 60.720 62.300 -0.003 0.000 0.937 95 V CB 1.879 33.639 31.823 -0.106 0.000 1.013 95 V HN 0.838 nan 8.190 nan 0.000 0.430 96 R N 2.209 122.725 120.500 0.028 0.000 2.216 96 R HA 0.739 5.074 4.340 -0.008 0.000 0.332 96 R C -0.196 176.148 176.300 0.073 0.000 1.056 96 R CA 0.427 56.563 56.100 0.060 0.000 0.901 96 R CB 0.585 30.907 30.300 0.037 0.000 1.039 96 R HN 1.205 nan 8.270 nan 0.000 0.456 97 A N 4.159 127.072 122.820 0.156 0.000 2.423 97 A HA 0.431 4.746 4.320 -0.008 0.000 0.304 97 A C -1.026 176.701 177.584 0.239 0.000 1.104 97 A CA -1.067 51.098 52.037 0.213 0.000 0.757 97 A CB 1.285 20.525 19.000 0.400 0.000 1.313 97 A HN 0.778 nan 8.150 nan 0.000 0.423 98 N N 0.468 119.307 118.700 0.231 0.000 2.497 98 N HA 0.343 5.078 4.740 -0.008 0.000 0.268 98 N C -1.091 174.571 175.510 0.254 0.000 1.171 98 N CA 0.640 53.815 53.050 0.208 0.000 0.948 98 N CB 0.763 39.352 38.487 0.170 0.000 1.069 98 N HN 0.492 nan 8.380 nan 0.000 0.460 99 I N 1.225 121.885 120.570 0.150 0.000 2.447 99 I HA 0.274 4.439 4.170 -0.008 0.000 0.287 99 I C -0.099 176.021 176.117 0.004 0.000 1.023 99 I CA -0.801 60.482 61.300 -0.029 0.000 1.083 99 I CB 1.804 39.724 38.000 -0.133 0.000 1.245 99 I HN 0.400 nan 8.210 nan 0.000 0.434 100 A N 5.320 128.089 122.820 -0.086 0.000 2.310 100 A HA 0.714 5.029 4.320 -0.008 0.000 0.300 100 A C 0.431 177.925 177.584 -0.150 0.000 1.269 100 A CA -0.399 51.604 52.037 -0.057 0.000 0.909 100 A CB 0.187 19.161 19.000 -0.044 0.000 1.144 100 A HN 0.797 nan 8.150 nan 0.000 0.540 101 A N 4.268 127.093 122.820 0.008 0.000 2.539 101 A HA 0.479 4.794 4.320 -0.008 0.000 0.306 101 A C 0.221 177.799 177.584 -0.010 0.000 1.392 101 A CA -0.315 51.743 52.037 0.035 0.000 1.060 101 A CB -0.704 18.343 19.000 0.078 0.000 1.134 101 A HN 0.774 nan 8.150 nan 0.000 0.542 102 I N 3.361 123.876 120.570 -0.093 0.000 2.664 102 I HA -0.038 4.127 4.170 -0.008 0.000 0.284 102 I C 1.655 177.811 176.117 0.064 0.000 1.154 102 I CA 0.488 61.763 61.300 -0.043 0.000 1.402 102 I CB 0.625 38.562 38.000 -0.104 0.000 1.395 102 I HN 0.818 nan 8.210 nan 0.000 0.545 103 T N 1.994 116.608 114.554 0.099 0.000 3.033 103 T HA 0.142 4.486 4.350 -0.008 0.000 0.248 103 T C 0.371 175.134 174.700 0.105 0.000 1.040 103 T CA -0.063 62.083 62.100 0.077 0.000 1.133 103 T CB 0.058 68.967 68.868 0.068 0.000 0.895 103 T HN 0.698 nan 8.240 nan 0.000 0.465 104 E N 1.030 121.324 120.200 0.157 0.000 2.390 104 E HA 0.621 4.966 4.350 -0.008 0.000 0.277 104 E C -1.487 175.253 176.600 0.233 0.000 0.939 104 E CA -1.197 55.310 56.400 0.179 0.000 0.769 104 E CB 2.077 31.853 29.700 0.127 0.000 1.251 104 E HN 0.251 nan 8.360 nan 0.000 0.450 105 S N 0.576 116.423 115.700 0.245 0.000 2.550 105 S HA 0.523 4.988 4.470 -0.008 0.000 0.270 105 S C -1.697 173.045 174.600 0.236 0.000 1.145 105 S CA -1.011 57.338 58.200 0.248 0.000 0.852 105 S CB 1.880 65.216 63.200 0.227 0.000 1.119 105 S HN 0.577 nan 8.310 nan 0.000 0.465 106 D N 0.463 120.994 120.400 0.218 0.000 2.549 106 D HA 0.450 5.085 4.640 -0.008 0.000 0.251 106 D C -0.667 175.771 176.300 0.229 0.000 1.153 106 D CA -0.370 53.748 54.000 0.197 0.000 0.861 106 D CB 0.826 41.714 40.800 0.147 0.000 1.207 106 D HN 0.689 nan 8.370 nan 0.000 0.543 107 K N 2.123 122.666 120.400 0.239 0.000 3.016 107 K HA -0.259 4.056 4.320 -0.008 0.000 0.262 107 K C 0.189 176.963 176.600 0.289 0.000 1.043 107 K CA 0.460 56.896 56.287 0.249 0.000 0.761 107 K CB -1.133 31.483 32.500 0.195 0.000 1.230 107 K HN 0.446 nan 8.250 nan 0.000 0.485 108 F N 0.252 120.261 119.950 0.099 0.000 2.208 108 F HA 0.247 4.769 4.527 -0.008 0.000 0.282 108 F C 0.684 176.496 175.800 0.021 0.000 1.071 108 F CA 0.121 58.131 58.000 0.016 0.000 1.228 108 F CB 0.169 39.094 39.000 -0.124 0.000 1.088 108 F HN -0.050 nan 8.300 nan 0.000 0.512 109 F N 1.876 121.774 119.950 -0.087 0.000 2.518 109 F HA 0.231 4.753 4.527 -0.009 0.000 0.359 109 F C 0.076 175.800 175.800 -0.127 0.000 1.118 109 F CA -0.097 57.663 58.000 -0.400 0.000 1.287 109 F CB 0.142 38.927 39.000 -0.358 0.000 1.132 109 F HN -0.229 nan 8.300 nan 0.000 0.587 110 I N 2.870 123.287 120.570 -0.255 0.000 2.377 110 I HA 0.109 4.274 4.170 -0.008 0.000 0.293 110 I C 0.227 176.025 176.117 -0.532 0.000 0.987 110 I CA -0.714 60.424 61.300 -0.271 0.000 1.185 110 I CB 1.091 38.984 38.000 -0.178 0.000 1.341 110 I HN 0.561 nan 8.210 nan 0.000 0.455 111 N N 5.250 123.369 118.700 -0.969 0.000 2.434 111 N HA -0.034 4.701 4.740 -0.008 0.000 0.268 111 N C 0.841 176.049 175.510 -0.504 0.000 1.256 111 N CA 1.208 53.594 53.050 -1.107 0.000 0.914 111 N CB 0.670 38.349 38.487 -1.346 0.000 1.088 111 N HN 0.986 nan 8.380 nan 0.000 0.478 112 G N 2.630 111.207 108.800 -0.370 0.000 2.176 112 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.252 112 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.252 112 G C 0.901 175.704 174.900 -0.162 0.000 1.024 112 G CA 0.686 45.671 45.100 -0.191 0.000 0.755 112 G HN 0.800 nan 8.290 nan 0.000 0.507 113 S N -0.715 114.822 115.700 -0.271 0.000 2.470 113 S HA 0.066 4.531 4.470 -0.008 0.000 0.225 113 S C 1.454 175.985 174.600 -0.115 0.000 1.006 113 S CA 1.213 59.290 58.200 -0.206 0.000 0.934 113 S CB -0.100 62.823 63.200 -0.463 0.000 0.778 113 S HN 1.485 nan 8.310 nan 0.000 0.517 114 N N 0.221 118.785 118.700 -0.226 0.000 2.965 114 N HA -0.119 4.616 4.740 -0.008 0.000 0.232 114 N C -0.328 174.927 175.510 -0.426 0.000 0.913 114 N CA 1.565 54.475 53.050 -0.235 0.000 0.981 114 N CB -1.794 36.615 38.487 -0.130 0.000 1.077 114 N HN 0.888 nan 8.380 nan 0.000 0.589 115 W N 0.061 121.144 121.300 -0.362 0.000 2.512 115 W HA 0.688 5.343 4.660 -0.008 0.000 0.335 115 W C 0.184 176.632 176.519 -0.119 0.000 1.088 115 W CA -0.506 56.657 57.345 -0.302 0.000 1.236 115 W CB 0.585 29.957 29.460 -0.147 0.000 1.307 115 W HN -0.055 nan 8.180 nan 0.000 0.567 116 E N 1.640 121.990 120.200 0.251 0.000 2.562 116 E HA 0.326 4.671 4.350 -0.008 0.000 0.214 116 E C 0.577 177.424 176.600 0.411 0.000 0.979 116 E CA 0.086 56.563 56.400 0.129 0.000 1.002 116 E CB 1.396 31.099 29.700 0.006 0.000 1.048 116 E HN 0.639 nan 8.360 nan 0.000 0.488 117 G N 0.020 109.169 108.800 0.582 0.000 2.608 117 G HA2 0.584 4.539 3.960 -0.008 0.000 0.291 117 G HA3 0.584 4.539 3.960 -0.008 0.000 0.291 117 G C -1.770 173.309 174.900 0.298 0.000 1.425 117 G CA -0.741 44.618 45.100 0.431 0.000 0.787 117 G HN 0.056 nan 8.290 nan 0.000 0.484 118 I N -0.050 120.649 120.570 0.215 0.000 2.465 118 I HA 0.627 4.792 4.170 -0.008 0.000 0.291 118 I C -1.314 174.938 176.117 0.225 0.000 1.014 118 I CA -1.181 60.200 61.300 0.136 0.000 1.093 118 I CB 1.906 40.072 38.000 0.275 0.000 1.267 118 I HN 0.400 nan 8.210 nan 0.000 0.431 119 L N 8.122 129.408 121.223 0.105 0.000 2.283 119 L HA 0.601 4.935 4.340 -0.008 0.000 0.281 119 L C 0.145 177.025 176.870 0.016 0.000 1.033 119 L CA -0.046 54.825 54.840 0.050 0.000 0.848 119 L CB 0.907 42.855 42.059 -0.184 0.000 1.226 119 L HN 0.638 nan 8.230 nan 0.000 0.429 120 G N 5.340 114.208 108.800 0.113 0.000 2.396 120 G HA2 0.330 4.285 3.960 -0.008 0.000 0.292 120 G HA3 0.330 4.285 3.960 -0.008 0.000 0.292 120 G C 0.527 175.436 174.900 0.014 0.000 1.106 120 G CA -0.348 44.805 45.100 0.088 0.000 1.055 120 G HN 0.746 nan 8.290 nan 0.000 0.424 121 L N 1.949 123.136 121.223 -0.061 0.000 2.592 121 L HA 0.231 4.565 4.340 -0.008 0.000 0.227 121 L C 2.006 178.845 176.870 -0.051 0.000 1.127 121 L CA -0.083 54.669 54.840 -0.145 0.000 0.884 121 L CB -0.084 41.707 42.059 -0.447 0.000 1.065 121 L HN 0.573 nan 8.230 nan 0.000 0.457 122 A N -0.854 121.909 122.820 -0.094 0.000 2.260 122 A HA 0.337 4.652 4.320 -0.008 0.000 0.278 122 A C -0.590 176.759 177.584 -0.393 0.000 1.269 122 A CA -0.109 51.687 52.037 -0.403 0.000 0.824 122 A CB -0.004 18.822 19.000 -0.289 0.000 1.238 122 A HN 0.087 nan 8.150 nan 0.000 0.507 123 Y N -1.810 118.368 120.300 -0.204 0.000 2.326 123 Y HA 0.421 4.966 4.550 -0.009 0.000 0.324 123 Y C 1.663 177.544 175.900 -0.032 0.000 1.291 123 Y CA 0.241 58.298 58.100 -0.073 0.000 1.348 123 Y CB 0.914 39.344 38.460 -0.051 0.000 1.294 123 Y HN 0.665 nan 8.280 nan 0.000 0.525 124 A N 0.710 123.644 122.820 0.189 0.000 1.978 124 A HA -0.258 4.057 4.320 -0.008 0.000 0.220 124 A C 1.974 179.609 177.584 0.085 0.000 1.170 124 A CA 1.985 54.088 52.037 0.110 0.000 0.636 124 A CB -0.804 18.258 19.000 0.103 0.000 0.810 124 A HN 0.952 nan 8.150 nan 0.000 0.448 125 E N 0.189 120.456 120.200 0.112 0.000 2.187 125 E HA -0.208 4.137 4.350 -0.008 0.000 0.199 125 E C 1.382 178.031 176.600 0.082 0.000 1.004 125 E CA 1.808 58.269 56.400 0.100 0.000 0.813 125 E CB -0.343 29.443 29.700 0.144 0.000 0.736 125 E HN 0.836 nan 8.360 nan 0.000 0.468 126 I N -2.766 117.820 120.570 0.027 0.000 3.974 126 I HA 0.452 4.617 4.170 -0.008 0.000 0.334 126 I C 0.402 176.462 176.117 -0.094 0.000 1.437 126 I CA -0.538 60.718 61.300 -0.074 0.000 1.113 126 I CB 0.644 38.450 38.000 -0.324 0.000 1.063 126 I HN -0.032 nan 8.210 nan 0.000 0.400 127 A N 1.866 124.666 122.820 -0.033 0.000 2.371 127 A HA 0.622 4.937 4.320 -0.008 0.000 0.257 127 A C 0.177 177.745 177.584 -0.027 0.000 1.089 127 A CA -0.359 51.669 52.037 -0.016 0.000 0.794 127 A CB 0.421 19.441 19.000 0.034 0.000 1.029 127 A HN 0.330 nan 8.150 nan 0.000 0.488 128 R N 1.704 122.178 120.500 -0.043 0.000 2.540 128 R HA 0.379 4.714 4.340 -0.008 0.000 0.287 128 R C -2.284 174.023 176.300 0.011 0.000 0.980 128 R CA -1.976 54.091 56.100 -0.055 0.000 0.966 128 R CB 0.913 31.111 30.300 -0.170 0.000 1.106 128 R HN 0.447 nan 8.270 nan 0.000 0.480 129 P HA 0.007 nan 4.420 nan 0.000 0.235 129 P C -0.731 176.573 177.300 0.007 0.000 1.177 129 P CA 0.760 63.863 63.100 0.006 0.000 0.785 129 P CB 0.376 32.092 31.700 0.027 0.000 0.885 130 D N -2.448 117.963 120.400 0.018 0.000 2.626 130 D HA 0.101 4.736 4.640 -0.008 0.000 0.278 130 D C 0.051 176.367 176.300 0.027 0.000 1.211 130 D CA -0.736 53.275 54.000 0.020 0.000 0.903 130 D CB -0.143 40.670 40.800 0.021 0.000 1.408 130 D HN -0.257 nan 8.370 nan 0.000 0.454 131 D N -0.800 119.617 120.400 0.029 0.000 2.392 131 D HA -0.142 4.493 4.640 -0.008 0.000 0.228 131 D C 1.256 177.580 176.300 0.040 0.000 1.003 131 D CA 0.713 54.735 54.000 0.038 0.000 0.917 131 D CB -0.210 40.613 40.800 0.037 0.000 0.890 131 D HN 0.241 nan 8.370 nan 0.000 0.532 132 S N -0.537 115.184 115.700 0.036 0.000 2.496 132 S HA -0.041 4.424 4.470 -0.008 0.000 0.224 132 S C 0.784 175.410 174.600 0.044 0.000 0.996 132 S CA -0.583 57.638 58.200 0.035 0.000 0.927 132 S CB -0.451 62.767 63.200 0.029 0.000 0.774 132 S HN 0.230 nan 8.310 nan 0.000 0.524 133 L N 3.110 124.364 121.223 0.052 0.000 2.342 133 L HA 0.386 4.721 4.340 -0.008 0.000 0.285 133 L C 0.083 176.998 176.870 0.076 0.000 1.095 133 L CA -0.028 54.852 54.840 0.067 0.000 0.843 133 L CB 0.362 42.468 42.059 0.078 0.000 1.201 133 L HN 0.215 nan 8.230 nan 0.000 0.445 134 E N 6.727 126.970 120.200 0.072 0.000 2.415 134 E HA 0.106 4.451 4.350 -0.008 0.000 0.260 134 E C -2.129 174.530 176.600 0.098 0.000 1.016 134 E CA -1.529 54.913 56.400 0.070 0.000 0.924 134 E CB 0.578 30.305 29.700 0.045 0.000 0.961 134 E HN 0.435 nan 8.360 nan 0.000 0.459 135 P HA -0.052 nan 4.420 nan 0.000 0.272 135 P C -0.002 177.377 177.300 0.132 0.000 1.240 135 P CA -0.143 63.037 63.100 0.133 0.000 0.791 135 P CB 0.413 32.173 31.700 0.100 0.000 0.978 136 F N 1.318 121.280 119.950 0.020 0.000 2.069 136 F HA -0.200 4.322 4.527 -0.009 0.000 0.298 136 F C 2.025 177.790 175.800 -0.059 0.000 1.113 136 F CA 1.473 59.430 58.000 -0.071 0.000 1.214 136 F CB -0.827 37.998 39.000 -0.292 0.000 0.978 136 F HN 0.179 nan 8.300 nan 0.000 0.474 137 F N 1.424 121.237 119.950 -0.228 0.000 2.216 137 F HA -0.164 4.357 4.527 -0.009 0.000 0.300 137 F C 1.978 177.629 175.800 -0.249 0.000 1.085 137 F CA 2.115 59.929 58.000 -0.311 0.000 1.326 137 F CB -0.702 38.208 39.000 -0.150 0.000 1.027 137 F HN 0.030 nan 8.300 nan 0.000 0.497 138 D N -1.056 119.329 120.400 -0.025 0.000 2.117 138 D HA -0.170 4.465 4.640 -0.008 0.000 0.197 138 D C 2.414 178.612 176.300 -0.170 0.000 0.987 138 D CA 1.642 55.617 54.000 -0.042 0.000 0.829 138 D CB -0.217 40.607 40.800 0.040 0.000 0.961 138 D HN 0.134 nan 8.370 nan 0.000 0.460 139 S N -0.019 115.542 115.700 -0.232 0.000 2.368 139 S HA -0.106 4.359 4.470 -0.008 0.000 0.224 139 S C 1.733 176.104 174.600 -0.381 0.000 1.029 139 S CA 0.332 58.380 58.200 -0.254 0.000 0.988 139 S CB -0.227 62.849 63.200 -0.207 0.000 0.838 139 S HN 0.186 nan 8.310 nan 0.000 0.462 140 L N 1.926 122.760 121.223 -0.649 0.000 2.017 140 L HA -0.041 4.294 4.340 -0.008 0.000 0.208 140 L C 2.157 178.734 176.870 -0.487 0.000 1.073 140 L CA 1.720 56.153 54.840 -0.678 0.000 0.745 140 L CB -0.832 40.616 42.059 -1.019 0.000 0.894 140 L HN 0.134 nan 8.230 nan 0.000 0.432 141 V N -0.364 119.249 119.914 -0.501 0.000 2.343 141 V HA -0.289 3.826 4.120 -0.008 0.000 0.247 141 V C 2.667 178.628 176.094 -0.220 0.000 1.051 141 V CA 2.082 64.186 62.300 -0.327 0.000 1.036 141 V CB -0.673 31.008 31.823 -0.236 0.000 0.654 141 V HN 0.463 nan 8.190 nan 0.000 0.451 142 K N -0.595 119.687 120.400 -0.197 0.000 2.097 142 K HA -0.176 4.139 4.320 -0.008 0.000 0.205 142 K C 2.256 178.757 176.600 -0.164 0.000 1.050 142 K CA 1.428 57.627 56.287 -0.146 0.000 0.938 142 K CB -0.023 32.412 32.500 -0.108 0.000 0.718 142 K HN 0.499 nan 8.250 nan 0.000 0.442 143 Q N -0.593 119.095 119.800 -0.186 0.000 2.339 143 Q HA -0.006 4.329 4.340 -0.008 0.000 0.205 143 Q C 0.564 176.443 176.000 -0.201 0.000 0.925 143 Q CA 0.931 56.634 55.803 -0.167 0.000 0.898 143 Q CB 0.816 29.472 28.738 -0.138 0.000 1.013 143 Q HN 0.342 nan 8.270 nan 0.000 0.504 144 T N -3.538 110.876 114.554 -0.233 0.000 2.804 144 T HA 0.271 4.616 4.350 -0.008 0.000 0.272 144 T C 0.038 174.541 174.700 -0.328 0.000 0.986 144 T CA -0.697 61.267 62.100 -0.227 0.000 0.999 144 T CB 0.693 69.486 68.868 -0.126 0.000 1.307 144 T HN 0.044 nan 8.240 nan 0.000 0.586 145 H N -1.251 117.787 119.070 -0.055 0.000 2.520 145 H HA 0.470 5.021 4.556 -0.008 0.000 0.284 145 H C 0.042 175.350 175.328 -0.034 0.000 1.037 145 H CA -0.299 55.727 56.048 -0.036 0.000 1.168 145 H CB -0.013 29.737 29.762 -0.019 0.000 1.497 145 H HN 0.229 nan 8.280 nan 0.000 0.547 146 V N 3.559 123.475 119.914 0.003 0.000 2.485 146 V HA 0.028 4.143 4.120 -0.008 0.000 0.287 146 V C -1.816 174.270 176.094 -0.013 0.000 1.022 146 V CA -1.439 60.851 62.300 -0.017 0.000 1.067 146 V CB 0.437 32.199 31.823 -0.100 0.000 0.967 146 V HN 0.211 nan 8.190 nan 0.000 0.479 147 P HA 0.018 nan 4.420 nan 0.000 0.266 147 P C 0.031 177.418 177.300 0.145 0.000 1.195 147 P CA -0.148 63.006 63.100 0.090 0.000 0.768 147 P CB 0.272 32.037 31.700 0.108 0.000 0.838 148 N N 3.092 121.890 118.700 0.163 0.000 3.027 148 N HA 0.144 4.879 4.740 -0.008 0.000 0.309 148 N C -1.013 174.719 175.510 0.370 0.000 1.222 148 N CA 0.466 53.693 53.050 0.295 0.000 1.187 148 N CB -1.181 37.437 38.487 0.219 0.000 1.458 148 N HN 0.329 nan 8.380 nan 0.000 0.535 149 L N 2.141 123.647 121.223 0.472 0.000 2.592 149 L HA 0.533 4.868 4.340 -0.008 0.000 0.258 149 L C -1.709 175.390 176.870 0.383 0.000 0.926 149 L CA -0.932 54.076 54.840 0.281 0.000 0.885 149 L CB 1.075 43.229 42.059 0.158 0.000 1.380 149 L HN 0.196 nan 8.230 nan 0.000 0.415 150 F N 1.527 121.467 119.950 -0.017 0.000 2.631 150 F HA 0.896 5.417 4.527 -0.009 0.000 0.308 150 F C -1.162 174.601 175.800 -0.060 0.000 1.097 150 F CA -0.629 57.336 58.000 -0.058 0.000 0.952 150 F CB 1.864 40.704 39.000 -0.267 0.000 1.307 150 F HN 0.355 nan 8.300 nan 0.000 0.450 151 S N 2.476 118.203 115.700 0.045 0.000 2.536 151 S HA 0.829 5.294 4.470 -0.008 0.000 0.287 151 S C -1.491 173.140 174.600 0.052 0.000 1.101 151 S CA -0.817 57.291 58.200 -0.153 0.000 0.950 151 S CB 1.803 64.776 63.200 -0.378 0.000 1.056 151 S HN 0.861 nan 8.310 nan 0.000 0.481 152 L N 2.286 123.502 121.223 -0.013 0.000 2.333 152 L HA 0.555 4.890 4.340 -0.008 0.000 0.280 152 L C -0.146 176.781 176.870 0.095 0.000 1.004 152 L CA -0.370 54.516 54.840 0.077 0.000 0.820 152 L CB 1.861 43.980 42.059 0.100 0.000 1.247 152 L HN 0.749 nan 8.230 nan 0.000 0.416 153 Q N 5.338 125.239 119.800 0.168 0.000 2.508 153 Q HA 0.422 4.757 4.340 -0.008 0.000 0.247 153 Q C -1.572 174.413 176.000 -0.024 0.000 1.047 153 Q CA -0.538 55.370 55.803 0.174 0.000 0.783 153 Q CB 1.043 29.897 28.738 0.194 0.000 1.172 153 Q HN 0.627 nan 8.270 nan 0.000 0.515 154 L N 3.075 124.218 121.223 -0.135 0.000 2.265 154 L HA 0.480 4.815 4.340 -0.008 0.000 0.288 154 L C -0.414 176.392 176.870 -0.107 0.000 1.058 154 L CA -0.750 53.872 54.840 -0.364 0.000 0.809 154 L CB 1.034 42.665 42.059 -0.713 0.000 1.179 154 L HN 0.564 nan 8.230 nan 0.000 0.429 155 c N 2.657 121.280 118.600 0.039 0.000 2.355 155 c HA 0.664 5.229 4.570 -0.008 0.000 0.332 155 c C 1.281 175.469 174.090 0.162 0.000 1.255 155 c CA -0.685 55.690 56.329 0.076 0.000 1.792 155 c CB 0.777 43.310 42.510 0.038 0.000 2.300 155 c HN 1.001 nan 8.230 nan 0.000 0.515 156 G N 1.518 110.369 108.800 0.085 0.000 2.580 156 G HA2 0.522 4.477 3.960 -0.008 0.000 0.225 156 G HA3 0.522 4.477 3.960 -0.008 0.000 0.225 156 G C 0.395 175.317 174.900 0.037 0.000 1.521 156 G CA 0.371 45.519 45.100 0.080 0.000 1.068 156 G HN 1.113 nan 8.290 nan 0.000 0.564 170 V N 1.426 121.266 119.914 -0.122 0.000 2.769 170 V HA 1.115 5.230 4.120 -0.008 0.000 0.312 170 V C 0.469 176.507 176.094 -0.094 0.000 1.058 170 V CA -0.234 61.996 62.300 -0.116 0.000 0.952 170 V CB 1.485 33.183 31.823 -0.207 0.000 1.019 170 V HN 0.990 nan 8.190 nan 0.000 0.445 171 G N -0.002 108.815 108.800 0.028 0.000 2.714 171 G HA2 0.937 4.892 3.960 -0.008 0.000 0.292 171 G HA3 0.937 4.892 3.960 -0.008 0.000 0.292 171 G C -0.395 174.602 174.900 0.163 0.000 1.308 171 G CA -0.457 44.674 45.100 0.050 0.000 0.964 171 G HN 1.627 nan 8.290 nan 0.000 0.484 172 G N -1.447 107.407 108.800 0.089 0.000 2.430 172 G HA2 0.550 4.505 3.960 -0.008 0.000 0.300 172 G HA3 0.550 4.505 3.960 -0.008 0.000 0.300 172 G C -1.426 173.485 174.900 0.018 0.000 1.330 172 G CA -0.267 44.860 45.100 0.045 0.000 0.813 172 G HN 1.042 nan 8.290 nan 0.000 0.487 173 S N -0.156 115.555 115.700 0.019 0.000 2.557 173 S HA 0.612 5.077 4.470 -0.008 0.000 0.291 173 S C -0.502 174.149 174.600 0.084 0.000 1.116 173 S CA -0.477 57.753 58.200 0.050 0.000 0.992 173 S CB 1.593 64.826 63.200 0.055 0.000 1.028 173 S HN 0.729 nan 8.310 nan 0.000 0.484 174 M N 5.085 124.737 119.600 0.086 0.000 2.036 174 M HA 0.464 4.939 4.480 -0.008 0.000 0.337 174 M C -1.582 174.808 176.300 0.150 0.000 1.012 174 M CA -0.668 54.701 55.300 0.115 0.000 0.962 174 M CB 0.127 32.763 32.600 0.059 0.000 1.423 174 M HN 0.437 nan 8.290 nan 0.000 0.405 175 I N 6.649 127.337 120.570 0.196 0.000 2.291 175 I HA 0.232 4.397 4.170 -0.008 0.000 0.292 175 I C -0.291 175.968 176.117 0.237 0.000 1.064 175 I CA -0.311 61.109 61.300 0.199 0.000 1.269 175 I CB 0.014 38.145 38.000 0.219 0.000 1.418 175 I HN 0.687 nan 8.210 nan 0.000 0.485 176 I N 5.264 125.972 120.570 0.229 0.000 2.312 176 I HA 0.439 4.603 4.170 -0.008 0.000 0.291 176 I C 1.095 177.365 176.117 0.254 0.000 1.031 176 I CA 0.261 61.742 61.300 0.303 0.000 1.293 176 I CB 1.131 39.293 38.000 0.270 0.000 1.403 176 I HN 0.845 nan 8.210 nan 0.000 0.484 177 G N 3.537 112.524 108.800 0.312 0.000 2.134 177 G HA2 0.114 4.069 3.960 -0.008 0.000 0.209 177 G HA3 0.114 4.069 3.960 -0.008 0.000 0.209 177 G C 0.195 175.202 174.900 0.178 0.000 0.993 177 G CA -0.292 44.941 45.100 0.220 0.000 0.669 177 G HN 1.298 nan 8.290 nan 0.000 0.519 178 G N -1.290 107.619 108.800 0.182 0.000 2.344 178 G HA2 0.520 4.475 3.960 -0.008 0.000 0.282 178 G HA3 0.520 4.475 3.960 -0.008 0.000 0.282 178 G C -1.525 173.457 174.900 0.137 0.000 1.281 178 G CA -0.231 44.955 45.100 0.143 0.000 0.877 178 G HN 0.891 nan 8.290 nan 0.000 0.494 179 I N 1.127 121.780 120.570 0.139 0.000 2.465 179 I HA 0.350 4.515 4.170 -0.008 0.000 0.291 179 I C -1.042 175.176 176.117 0.169 0.000 1.014 179 I CA -0.605 60.784 61.300 0.149 0.000 1.093 179 I CB 2.159 40.176 38.000 0.029 0.000 1.267 179 I HN 0.402 nan 8.210 nan 0.000 0.431 180 D N 5.334 125.863 120.400 0.216 0.000 2.317 180 D HA 0.160 4.795 4.640 -0.008 0.000 0.234 180 D C 0.713 177.030 176.300 0.028 0.000 1.112 180 D CA -0.173 53.899 54.000 0.120 0.000 0.840 180 D CB 0.867 41.706 40.800 0.066 0.000 1.078 180 D HN 0.585 nan 8.370 nan 0.000 0.486 181 H N 1.583 120.682 119.070 0.049 0.000 2.547 181 H HA -0.059 4.493 4.556 -0.006 0.000 0.272 181 H C 1.794 176.926 175.328 -0.326 0.000 0.989 181 H CA 0.568 56.544 56.048 -0.120 0.000 1.214 181 H CB 0.585 30.291 29.762 -0.095 0.000 1.389 181 H HN 0.362 nan 8.280 nan 0.000 0.577 182 S N 0.563 116.198 115.700 -0.108 0.000 2.562 182 S HA 0.034 4.499 4.470 -0.008 0.000 0.221 182 S C 1.646 176.130 174.600 -0.192 0.000 0.975 182 S CA -0.028 58.086 58.200 -0.142 0.000 0.918 182 S CB -0.283 62.869 63.200 -0.079 0.000 0.772 182 S HN 0.286 nan 8.310 nan 0.000 0.531 183 L N 0.613 121.671 121.223 -0.276 0.000 2.607 183 L HA 0.394 4.729 4.340 -0.008 0.000 0.228 183 L C 0.058 176.777 176.870 -0.252 0.000 1.123 183 L CA -0.460 54.179 54.840 -0.335 0.000 0.890 183 L CB -0.344 41.372 42.059 -0.570 0.000 1.103 183 L HN 0.563 nan 8.230 nan 0.000 0.468 184 Y N -1.991 118.146 120.300 -0.272 0.000 2.571 184 Y HA 0.666 5.213 4.550 -0.004 0.000 0.341 184 Y C -0.316 175.581 175.900 -0.006 0.000 1.076 184 Y CA -1.465 56.581 58.100 -0.092 0.000 1.029 184 Y CB 0.914 39.368 38.460 -0.010 0.000 1.308 184 Y HN -0.040 nan 8.280 nan 0.000 0.461 185 T N -0.093 114.543 114.554 0.136 0.000 2.940 185 T HA 0.802 5.147 4.350 -0.008 0.000 0.288 185 T C 0.555 175.374 174.700 0.198 0.000 1.033 185 T CA -0.146 61.995 62.100 0.068 0.000 1.033 185 T CB 1.058 69.966 68.868 0.066 0.000 1.079 185 T HN 2.225 nan 8.240 nan 0.000 0.496 186 G N 1.566 110.446 108.800 0.133 0.000 2.598 186 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.244 186 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.244 186 G C -0.141 174.897 174.900 0.231 0.000 1.302 186 G CA -0.240 44.960 45.100 0.167 0.000 0.903 186 G HN 1.196 nan 8.290 nan 0.000 0.575 187 S N -0.698 115.106 115.700 0.174 0.000 2.616 187 S HA 0.644 5.109 4.470 -0.008 0.000 0.277 187 S C 0.380 174.927 174.600 -0.087 0.000 1.234 187 S CA -0.518 57.696 58.200 0.024 0.000 1.028 187 S CB 1.490 64.581 63.200 -0.181 0.000 0.988 187 S HN 0.643 nan 8.310 nan 0.000 0.522 188 L N 2.017 123.065 121.223 -0.293 0.000 2.276 188 L HA 0.374 4.709 4.340 -0.008 0.000 0.286 188 L C -1.252 175.174 176.870 -0.741 0.000 1.061 188 L CA -0.276 54.242 54.840 -0.538 0.000 0.807 188 L CB 0.559 42.222 42.059 -0.660 0.000 1.177 188 L HN 0.665 nan 8.230 nan 0.000 0.429 189 W N 3.335 124.183 121.300 -0.753 0.000 2.475 189 W HA 0.421 5.076 4.660 -0.008 0.000 0.317 189 W C -0.727 175.152 176.519 -1.068 0.000 1.046 189 W CA -0.263 56.508 57.345 -0.957 0.000 1.215 189 W CB 0.959 29.519 29.460 -1.500 0.000 1.335 189 W HN 0.242 nan 8.180 nan 0.000 0.471 190 Y N 1.727 121.906 120.300 -0.202 0.000 2.360 190 Y HA 0.516 5.060 4.550 -0.009 0.000 0.337 190 Y C 0.612 176.731 175.900 0.366 0.000 1.039 190 Y CA -0.683 57.433 58.100 0.028 0.000 1.109 190 Y CB 2.087 40.533 38.460 -0.024 0.000 1.201 190 Y HN 0.167 nan 8.280 nan 0.000 0.458 191 T N 4.869 119.755 114.554 0.552 0.000 2.841 191 T HA 0.508 4.852 4.350 -0.008 0.000 0.283 191 T C -2.913 171.961 174.700 0.289 0.000 1.000 191 T CA -2.727 59.642 62.100 0.448 0.000 0.977 191 T CB 1.091 70.191 68.868 0.388 0.000 0.979 191 T HN 0.232 nan 8.240 nan 0.000 0.446 192 P HA 0.288 nan 4.420 nan 0.000 0.269 192 P C -0.529 176.883 177.300 0.186 0.000 1.209 192 P CA -0.208 62.997 63.100 0.174 0.000 0.776 192 P CB 0.288 32.071 31.700 0.138 0.000 0.876 193 I N 3.223 123.907 120.570 0.191 0.000 2.363 193 I HA 0.153 4.318 4.170 -0.008 0.000 0.292 193 I C 2.013 178.231 176.117 0.170 0.000 1.075 193 I CA -0.006 61.431 61.300 0.228 0.000 1.333 193 I CB 0.479 38.653 38.000 0.289 0.000 1.415 193 I HN 0.403 nan 8.210 nan 0.000 0.502 194 R N 5.630 126.243 120.500 0.189 0.000 2.081 194 R HA 0.045 4.379 4.340 -0.008 0.000 0.235 194 R C 0.718 177.080 176.300 0.103 0.000 1.131 194 R CA 1.273 57.461 56.100 0.146 0.000 0.960 194 R CB 0.296 30.702 30.300 0.176 0.000 0.856 194 R HN 0.570 nan 8.270 nan 0.000 0.436 195 R N 0.076 120.673 120.500 0.162 0.000 2.584 195 R HA 0.121 4.456 4.340 -0.008 0.000 0.276 195 R C -1.474 174.906 176.300 0.134 0.000 1.046 195 R CA -0.448 55.682 56.100 0.050 0.000 0.906 195 R CB 1.763 31.966 30.300 -0.162 0.000 1.215 195 R HN 0.045 nan 8.270 nan 0.000 0.449 196 E N 4.508 124.623 120.200 -0.141 0.000 1.852 196 E HA 0.038 4.383 4.350 -0.008 0.000 0.276 196 E C -0.173 176.388 176.600 -0.065 0.000 1.163 196 E CA 0.102 56.181 56.400 -0.534 0.000 1.117 196 E CB 0.241 29.384 29.700 -0.928 0.000 1.124 196 E HN 0.437 nan 8.360 nan 0.000 0.458 197 W N 1.490 122.748 121.300 -0.069 0.000 4.559 197 W HA 0.188 4.843 4.660 -0.009 0.000 0.172 197 W C -0.231 176.284 176.519 -0.008 0.000 3.305 197 W CA -0.254 57.095 57.345 0.007 0.000 1.529 197 W CB -0.595 28.873 29.460 0.014 0.000 1.951 197 W HN 0.003 nan 8.180 nan 0.000 0.514 198 Y N 0.544 120.608 120.300 -0.393 0.000 2.282 198 Y HA 0.263 4.808 4.550 -0.009 0.000 0.335 198 Y C 0.002 175.850 175.900 -0.087 0.000 1.335 198 Y CA -0.317 57.569 58.100 -0.356 0.000 1.529 198 Y CB 0.085 38.176 38.460 -0.615 0.000 1.429 198 Y HN -0.157 nan 8.280 nan 0.000 0.563 199 Y N 0.911 121.419 120.300 0.347 0.000 2.570 199 Y HA 0.078 4.623 4.550 -0.008 0.000 0.336 199 Y C 0.358 176.426 175.900 0.280 0.000 1.284 199 Y CA -0.201 58.124 58.100 0.375 0.000 1.761 199 Y CB -0.334 38.377 38.460 0.419 0.000 1.724 199 Y HN 0.383 nan 8.280 nan 0.000 0.455 200 E N 3.037 123.468 120.200 0.385 0.000 2.223 200 E HA 0.321 4.666 4.350 -0.008 0.000 0.282 200 E C -0.562 176.207 176.600 0.282 0.000 1.046 200 E CA -0.434 56.155 56.400 0.314 0.000 0.857 200 E CB 0.746 30.729 29.700 0.472 0.000 1.055 200 E HN 0.465 nan 8.360 nan 0.000 0.409 201 V N 2.006 122.049 119.914 0.215 0.000 3.177 201 V HA 0.591 4.706 4.120 -0.008 0.000 0.319 201 V C -0.270 175.902 176.094 0.129 0.000 1.125 201 V CA -0.931 61.472 62.300 0.171 0.000 1.029 201 V CB 1.805 33.719 31.823 0.152 0.000 1.119 201 V HN 0.463 nan 8.190 nan 0.000 0.452 202 I N 1.963 122.588 120.570 0.091 0.000 2.410 202 I HA 0.471 4.636 4.170 -0.008 0.000 0.286 202 I C -0.536 175.591 176.117 0.017 0.000 1.009 202 I CA -0.332 61.013 61.300 0.075 0.000 1.111 202 I CB 1.518 39.569 38.000 0.085 0.000 1.262 202 I HN 0.590 nan 8.210 nan 0.000 0.443 203 I N 6.596 127.182 120.570 0.028 0.000 2.352 203 I HA 0.105 4.270 4.170 -0.008 0.000 0.290 203 I C 1.268 177.425 176.117 0.066 0.000 1.036 203 I CA -0.122 61.164 61.300 -0.024 0.000 1.336 203 I CB 1.410 39.377 38.000 -0.055 0.000 1.407 203 I HN 0.474 nan 8.210 nan 0.000 0.497 204 V N 2.671 122.589 119.914 0.006 0.000 3.621 204 V HA 0.385 4.500 4.120 -0.008 0.000 0.263 204 V C 0.664 176.790 176.094 0.053 0.000 1.272 204 V CA -0.006 62.327 62.300 0.055 0.000 1.080 204 V CB -0.306 31.513 31.823 -0.006 0.000 0.816 204 V HN 0.814 nan 8.190 nan 0.000 0.451 205 R N -0.246 120.199 120.500 -0.092 0.000 2.579 205 R HA 0.647 4.982 4.340 -0.008 0.000 0.260 205 R C -2.408 173.693 176.300 -0.331 0.000 1.103 205 R CA -0.377 55.591 56.100 -0.220 0.000 0.942 205 R CB 2.704 32.685 30.300 -0.531 0.000 1.251 205 R HN 0.071 nan 8.270 nan 0.000 0.450 206 V N 3.160 122.783 119.914 -0.486 0.000 2.444 206 V HA 0.438 4.553 4.120 -0.008 0.000 0.294 206 V C -0.621 175.393 176.094 -0.134 0.000 1.022 206 V CA -0.668 61.409 62.300 -0.373 0.000 0.850 206 V CB 1.778 33.217 31.823 -0.641 0.000 0.992 206 V HN 0.743 nan 8.190 nan 0.000 0.426 207 E N 4.194 124.381 120.200 -0.021 0.000 2.199 207 E HA 0.601 4.946 4.350 -0.008 0.000 0.265 207 E C -1.305 175.289 176.600 -0.010 0.000 0.882 207 E CA -0.578 55.829 56.400 0.012 0.000 0.759 207 E CB 2.529 32.297 29.700 0.113 0.000 1.148 207 E HN 0.571 nan 8.360 nan 0.000 0.412 208 I N 3.704 124.269 120.570 -0.010 0.000 2.355 208 I HA 0.177 4.342 4.170 -0.008 0.000 0.288 208 I C -0.129 176.002 176.117 0.023 0.000 0.999 208 I CA -0.433 60.868 61.300 0.002 0.000 1.163 208 I CB 1.016 39.007 38.000 -0.016 0.000 1.316 208 I HN 0.546 nan 8.210 nan 0.000 0.454 209 N N 5.144 123.870 118.700 0.044 0.000 2.735 209 N HA -0.197 4.538 4.740 -0.008 0.000 0.248 209 N C 0.858 176.390 175.510 0.036 0.000 1.083 209 N CA 1.365 54.445 53.050 0.050 0.000 0.703 209 N CB -0.791 37.728 38.487 0.054 0.000 1.005 209 N HN 1.117 nan 8.380 nan 0.000 0.550 210 G N -1.908 106.913 108.800 0.035 0.000 2.179 210 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.260 210 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.260 210 G C -0.222 174.693 174.900 0.024 0.000 0.977 210 G CA 0.496 45.618 45.100 0.038 0.000 0.641 210 G HN 0.460 nan 8.290 nan 0.000 0.533 211 Q N 1.019 120.828 119.800 0.014 0.000 2.314 211 Q HA 0.278 4.613 4.340 -0.008 0.000 0.259 211 Q C -0.631 175.365 176.000 -0.007 0.000 0.951 211 Q CA -0.527 55.277 55.803 0.001 0.000 0.909 211 Q CB 1.429 30.166 28.738 -0.002 0.000 1.236 211 Q HN 0.401 nan 8.270 nan 0.000 0.444 212 D N 2.447 122.836 120.400 -0.017 0.000 2.458 212 D HA -0.047 4.588 4.640 -0.008 0.000 0.243 212 D C 0.907 177.207 176.300 -0.000 0.000 1.146 212 D CA -0.072 53.913 54.000 -0.025 0.000 0.877 212 D CB 1.114 41.889 40.800 -0.042 0.000 1.176 212 D HN 0.363 nan 8.370 nan 0.000 0.461 213 L N 3.765 125.004 121.223 0.027 0.000 2.362 213 L HA -0.072 4.263 4.340 -0.008 0.000 0.219 213 L C 1.252 178.159 176.870 0.061 0.000 1.134 213 L CA 1.094 55.970 54.840 0.060 0.000 0.807 213 L CB -0.487 41.650 42.059 0.130 0.000 0.927 213 L HN 0.601 nan 8.230 nan 0.000 0.447 214 K N -0.370 120.064 120.400 0.057 0.000 3.096 214 K HA -0.219 4.096 4.320 -0.008 0.000 0.266 214 K C -0.177 176.415 176.600 -0.013 0.000 1.043 214 K CA 0.553 56.848 56.287 0.014 0.000 0.758 214 K CB -1.391 31.105 32.500 -0.008 0.000 1.260 214 K HN 0.316 nan 8.250 nan 0.000 0.481 215 M N 0.238 119.828 119.600 -0.017 0.000 2.528 215 M HA 0.187 4.662 4.480 -0.008 0.000 0.321 215 M C 0.162 176.282 176.300 -0.299 0.000 1.153 215 M CA -0.814 54.382 55.300 -0.174 0.000 0.951 215 M CB 1.406 33.854 32.600 -0.254 0.000 1.705 215 M HN 0.002 nan 8.290 nan 0.000 0.451 216 D N 1.769 122.006 120.400 -0.272 0.000 2.502 216 D HA -0.031 4.603 4.640 -0.008 0.000 0.249 216 D C 1.132 177.180 176.300 -0.420 0.000 1.188 216 D CA 0.082 53.933 54.000 -0.249 0.000 0.890 216 D CB 0.905 41.600 40.800 -0.175 0.000 1.140 216 D HN 0.896 nan 8.370 nan 0.000 0.505 217 c N 3.552 121.968 118.600 -0.307 0.000 2.430 217 c HA 0.010 4.575 4.570 -0.008 0.000 0.288 217 c C 2.099 176.103 174.090 -0.143 0.000 1.448 217 c CA -0.149 56.014 56.329 -0.276 0.000 1.784 217 c CB -0.696 41.840 42.510 0.043 0.000 1.776 217 c HN 0.603 nan 8.230 nan 0.000 0.547 218 K N 0.696 121.031 120.400 -0.109 0.000 2.217 218 K HA -0.058 4.257 4.320 -0.008 0.000 0.202 218 K C 2.207 178.799 176.600 -0.013 0.000 1.051 218 K CA 1.121 57.414 56.287 0.009 0.000 0.952 218 K CB -0.038 32.496 32.500 0.057 0.000 0.736 218 K HN 0.568 nan 8.250 nan 0.000 0.453 219 E N -0.215 119.877 120.200 -0.179 0.000 2.107 219 E HA -0.172 4.173 4.350 -0.008 0.000 0.191 219 E C 1.789 178.382 176.600 -0.011 0.000 0.982 219 E CA 1.149 57.453 56.400 -0.159 0.000 0.809 219 E CB -0.200 29.336 29.700 -0.274 0.000 0.756 219 E HN 0.519 nan 8.360 nan 0.000 0.459 220 Y N 1.229 121.549 120.300 0.033 0.000 2.256 220 Y HA -0.102 4.443 4.550 -0.008 0.000 0.288 220 Y C 1.484 177.409 175.900 0.042 0.000 1.155 220 Y CA 0.524 58.641 58.100 0.028 0.000 1.203 220 Y CB 0.062 38.525 38.460 0.004 0.000 0.980 220 Y HN 0.033 nan 8.280 nan 0.000 0.530 221 N N -0.862 117.957 118.700 0.198 0.000 2.338 221 N HA -0.032 4.703 4.740 -0.008 0.000 0.251 221 N C -0.791 174.793 175.510 0.123 0.000 1.199 221 N CA -0.182 52.957 53.050 0.150 0.000 0.879 221 N CB 0.025 38.609 38.487 0.161 0.000 1.159 221 N HN 0.181 nan 8.380 nan 0.000 0.514 222 Y N 2.695 122.952 120.300 -0.071 0.000 2.677 222 Y HA -0.066 4.479 4.550 -0.009 0.000 0.335 222 Y C 1.143 176.874 175.900 -0.282 0.000 1.162 222 Y CA 0.508 58.455 58.100 -0.256 0.000 1.483 222 Y CB -0.218 38.106 38.460 -0.226 0.000 1.209 222 Y HN 0.339 nan 8.280 nan 0.000 0.528 223 D N 1.741 121.683 120.400 -0.763 0.000 4.086 223 D HA -0.266 4.369 4.640 -0.008 0.000 0.197 223 D C -0.707 175.603 176.300 0.016 0.000 1.042 223 D CA 2.419 56.176 54.000 -0.406 0.000 2.327 223 D CB -0.982 39.541 40.800 -0.461 0.000 1.166 223 D HN 0.760 nan 8.370 nan 0.000 0.431 224 K N -1.343 119.040 120.400 -0.029 0.000 2.672 224 K HA 0.704 5.019 4.320 -0.008 0.000 0.295 224 K C -1.742 174.857 176.600 -0.002 0.000 1.042 224 K CA -0.830 55.491 56.287 0.057 0.000 0.869 224 K CB 1.684 34.210 32.500 0.043 0.000 1.541 224 K HN 0.079 nan 8.250 nan 0.000 0.396 225 S N 0.813 116.534 115.700 0.034 0.000 2.594 225 S HA 0.612 5.077 4.470 -0.008 0.000 0.296 225 S C -0.638 173.977 174.600 0.025 0.000 1.124 225 S CA -0.841 57.372 58.200 0.021 0.000 1.011 225 S CB 0.561 63.797 63.200 0.059 0.000 1.016 225 S HN 0.567 nan 8.310 nan 0.000 0.485 226 I N -0.463 120.105 120.570 -0.003 0.000 2.785 226 I HA 0.799 4.964 4.170 -0.008 0.000 0.302 226 I C -1.087 175.112 176.117 0.137 0.000 1.069 226 I CA -1.240 60.091 61.300 0.051 0.000 1.045 226 I CB 1.830 39.770 38.000 -0.100 0.000 1.236 226 I HN 0.259 nan 8.210 nan 0.000 0.429 227 V N 3.346 123.411 119.914 0.252 0.000 2.348 227 V HA 0.386 4.501 4.120 -0.008 0.000 0.270 227 V C -0.794 175.488 176.094 0.314 0.000 1.037 227 V CA 0.058 62.528 62.300 0.283 0.000 0.872 227 V CB 0.739 32.736 31.823 0.289 0.000 1.002 227 V HN 0.740 nan 8.190 nan 0.000 0.464 228 D N 2.997 123.529 120.400 0.220 0.000 2.421 228 D HA 0.235 4.870 4.640 -0.008 0.000 0.254 228 D C 1.068 177.444 176.300 0.126 0.000 1.238 228 D CA -0.152 53.951 54.000 0.171 0.000 0.919 228 D CB 1.973 42.850 40.800 0.129 0.000 1.152 228 D HN 0.493 nan 8.370 nan 0.000 0.552 229 S N 1.279 117.036 115.700 0.095 0.000 2.515 229 S HA 0.026 4.491 4.470 -0.008 0.000 0.231 229 S C 1.619 176.243 174.600 0.040 0.000 0.987 229 S CA 0.437 58.666 58.200 0.048 0.000 0.936 229 S CB 0.166 63.356 63.200 -0.017 0.000 0.766 229 S HN 0.383 nan 8.310 nan 0.000 0.528 230 G N 0.550 109.364 108.800 0.024 0.000 3.448 230 G HA2 0.438 4.393 3.960 -0.008 0.000 0.261 230 G HA3 0.438 4.393 3.960 -0.008 0.000 0.261 230 G C -0.274 174.630 174.900 0.007 0.000 1.173 230 G CA -0.288 44.800 45.100 -0.020 0.000 0.835 230 G HN 0.429 nan 8.290 nan 0.000 0.534 231 T N -0.774 113.809 114.554 0.048 0.000 2.971 231 T HA 0.327 4.672 4.350 -0.008 0.000 0.304 231 T C 0.972 175.716 174.700 0.073 0.000 1.038 231 T CA -0.414 61.719 62.100 0.054 0.000 1.007 231 T CB 2.106 71.006 68.868 0.055 0.000 1.055 231 T HN -0.051 nan 8.240 nan 0.000 0.451 232 T N 2.585 117.181 114.554 0.070 0.000 2.668 232 T HA 0.014 4.359 4.350 -0.008 0.000 0.258 232 T C 1.097 175.839 174.700 0.070 0.000 1.051 232 T CA 0.847 62.996 62.100 0.082 0.000 1.155 232 T CB -0.149 68.762 68.868 0.072 0.000 0.864 232 T HN 0.441 nan 8.240 nan 0.000 0.413 233 N N 1.591 120.320 118.700 0.048 0.000 2.399 233 N HA 0.273 5.008 4.740 -0.008 0.000 0.250 233 N C -0.551 174.977 175.510 0.030 0.000 1.272 233 N CA -0.514 52.553 53.050 0.027 0.000 0.928 233 N CB 0.135 38.625 38.487 0.006 0.000 1.158 233 N HN 0.151 nan 8.380 nan 0.000 0.463 234 L N 0.991 122.223 121.223 0.015 0.000 2.313 234 L HA 0.272 4.607 4.340 -0.008 0.000 0.282 234 L C -0.154 176.728 176.870 0.019 0.000 1.092 234 L CA 0.169 55.020 54.840 0.019 0.000 0.831 234 L CB 0.125 42.187 42.059 0.006 0.000 1.159 234 L HN 0.359 nan 8.230 nan 0.000 0.442 235 R N 5.875 126.391 120.500 0.025 0.000 2.514 235 R HA 0.748 5.083 4.340 -0.008 0.000 0.301 235 R C -1.333 174.993 176.300 0.043 0.000 0.962 235 R CA -0.746 55.367 56.100 0.023 0.000 0.882 235 R CB 1.515 31.810 30.300 -0.008 0.000 1.143 235 R HN 0.631 nan 8.270 nan 0.000 0.452 236 L N 3.146 124.420 121.223 0.084 0.000 2.388 236 L HA 0.546 4.881 4.340 -0.008 0.000 0.264 236 L C -2.395 174.543 176.870 0.112 0.000 0.998 236 L CA -2.753 52.161 54.840 0.123 0.000 0.817 236 L CB 2.223 44.401 42.059 0.199 0.000 1.338 236 L HN 0.296 nan 8.230 nan 0.000 0.414 237 P HA -0.021 nan 4.420 nan 0.000 0.267 237 P C 0.287 177.678 177.300 0.152 0.000 1.201 237 P CA -0.130 63.046 63.100 0.127 0.000 0.775 237 P CB 0.685 32.499 31.700 0.189 0.000 0.854 238 K N 2.473 122.946 120.400 0.122 0.000 2.034 238 K HA -0.267 4.048 4.320 -0.008 0.000 0.214 238 K C 1.698 178.392 176.600 0.157 0.000 1.051 238 K CA 1.965 58.325 56.287 0.121 0.000 0.931 238 K CB -0.155 32.393 32.500 0.081 0.000 0.715 238 K HN 0.285 nan 8.250 nan 0.000 0.446 239 K N -0.015 120.442 120.400 0.095 0.000 2.057 239 K HA -0.104 4.211 4.320 -0.008 0.000 0.207 239 K C 2.014 178.661 176.600 0.078 0.000 1.049 239 K CA 1.427 57.744 56.287 0.049 0.000 0.931 239 K CB 0.058 32.538 32.500 -0.033 0.000 0.714 239 K HN 0.029 nan 8.250 nan 0.000 0.440 240 V N 0.869 120.856 119.914 0.121 0.000 2.453 240 V HA -0.215 3.899 4.120 -0.008 0.000 0.247 240 V C 1.929 178.113 176.094 0.150 0.000 1.048 240 V CA 1.493 63.887 62.300 0.156 0.000 1.049 240 V CB -0.542 31.422 31.823 0.236 0.000 0.672 240 V HN 0.252 nan 8.190 nan 0.000 0.457 241 F N 1.466 121.443 119.950 0.044 0.000 2.095 241 F HA -0.224 4.297 4.527 -0.009 0.000 0.298 241 F C 2.380 178.188 175.800 0.013 0.000 1.104 241 F CA 2.316 60.338 58.000 0.037 0.000 1.232 241 F CB -0.171 38.857 39.000 0.048 0.000 0.987 241 F HN 0.145 nan 8.300 nan 0.000 0.475 242 E N 0.022 120.275 120.200 0.089 0.000 2.085 242 E HA -0.195 4.150 4.350 -0.008 0.000 0.194 242 E C 2.251 178.765 176.600 -0.144 0.000 0.994 242 E CA 1.395 57.770 56.400 -0.041 0.000 0.801 242 E CB -0.384 29.345 29.700 0.048 0.000 0.743 242 E HN 0.498 nan 8.360 nan 0.000 0.453 243 A N 0.501 123.271 122.820 -0.084 0.000 1.929 243 A HA 0.008 4.323 4.320 -0.008 0.000 0.216 243 A C 2.302 179.805 177.584 -0.134 0.000 1.176 243 A CA 1.468 53.453 52.037 -0.086 0.000 0.628 243 A CB -0.615 18.372 19.000 -0.022 0.000 0.816 243 A HN 0.329 nan 8.150 nan 0.000 0.444 244 A N -0.464 122.266 122.820 -0.150 0.000 1.873 244 A HA 0.006 4.321 4.320 -0.008 0.000 0.215 244 A C 2.215 179.637 177.584 -0.270 0.000 1.186 244 A CA 1.734 53.668 52.037 -0.172 0.000 0.616 244 A CB -0.985 17.932 19.000 -0.138 0.000 0.823 244 A HN 0.357 nan 8.150 nan 0.000 0.442 245 V N 0.277 119.919 119.914 -0.453 0.000 2.332 245 V HA -0.283 3.832 4.120 -0.008 0.000 0.248 245 V C 2.529 178.252 176.094 -0.619 0.000 1.055 245 V CA 2.390 64.308 62.300 -0.637 0.000 1.038 245 V CB -0.626 30.682 31.823 -0.859 0.000 0.651 245 V HN 0.625 nan 8.190 nan 0.000 0.450 246 K N -0.601 119.542 120.400 -0.429 0.000 2.152 246 K HA -0.183 4.132 4.320 -0.008 0.000 0.206 246 K C 2.431 178.880 176.600 -0.251 0.000 1.048 246 K CA 1.633 57.726 56.287 -0.323 0.000 0.933 246 K CB -0.136 32.238 32.500 -0.210 0.000 0.721 246 K HN 0.404 nan 8.250 nan 0.000 0.447 247 S N 0.438 116.012 115.700 -0.210 0.000 2.362 247 S HA 0.015 4.480 4.470 -0.008 0.000 0.221 247 S C 1.774 176.308 174.600 -0.110 0.000 1.032 247 S CA 0.766 58.889 58.200 -0.128 0.000 0.973 247 S CB -0.025 63.123 63.200 -0.087 0.000 0.849 247 S HN 0.226 nan 8.310 nan 0.000 0.465 248 I N 1.242 121.732 120.570 -0.133 0.000 2.315 248 I HA -0.140 4.025 4.170 -0.008 0.000 0.248 248 I C 2.410 178.492 176.117 -0.058 0.000 1.117 248 I CA 1.083 62.386 61.300 0.005 0.000 1.404 248 I CB -0.221 37.876 38.000 0.161 0.000 1.071 248 I HN 0.179 nan 8.210 nan 0.000 0.419 249 K N 1.096 121.239 120.400 -0.428 0.000 2.057 249 K HA -0.146 4.169 4.320 -0.008 0.000 0.207 249 K C 2.193 178.747 176.600 -0.076 0.000 1.049 249 K CA 1.491 57.544 56.287 -0.390 0.000 0.931 249 K CB -0.106 31.968 32.500 -0.710 0.000 0.714 249 K HN 0.334 nan 8.250 nan 0.000 0.440 250 A N 0.375 123.132 122.820 -0.105 0.000 1.970 250 A HA 0.057 4.372 4.320 -0.008 0.000 0.216 250 A C 2.157 179.734 177.584 -0.012 0.000 1.170 250 A CA 1.328 53.338 52.037 -0.045 0.000 0.645 250 A CB -0.396 18.566 19.000 -0.063 0.000 0.816 250 A HN 0.387 nan 8.150 nan 0.000 0.447 251 A N 0.275 123.089 122.820 -0.010 0.000 1.968 251 A HA 0.045 4.360 4.320 -0.008 0.000 0.217 251 A C 1.812 179.380 177.584 -0.027 0.000 1.169 251 A CA 1.589 53.626 52.037 -0.001 0.000 0.638 251 A CB -0.544 18.475 19.000 0.031 0.000 0.812 251 A HN 0.959 nan 8.150 nan 0.000 0.446 252 S N -0.843 114.848 115.700 -0.015 0.000 2.560 252 S HA 0.361 4.826 4.470 -0.008 0.000 0.227 252 S C 0.531 175.227 174.600 0.160 0.000 1.280 252 S CA 0.148 58.319 58.200 -0.049 0.000 1.260 252 S CB 0.463 63.494 63.200 -0.281 0.000 1.002 252 S HN 0.204 nan 8.310 nan 0.000 0.509 253 S N 1.611 117.361 115.700 0.082 0.000 2.489 253 S HA -0.052 4.413 4.470 -0.008 0.000 0.228 253 S C 1.804 176.432 174.600 0.047 0.000 0.995 253 S CA 1.124 59.379 58.200 0.091 0.000 0.934 253 S CB -0.329 62.897 63.200 0.044 0.000 0.771 253 S HN 0.793 nan 8.310 nan 0.000 0.522 254 T N 1.954 116.512 114.554 0.008 0.000 2.788 254 T HA -0.016 4.329 4.350 -0.008 0.000 0.268 254 T C 0.674 175.345 174.700 -0.049 0.000 1.044 254 T CA 0.954 63.039 62.100 -0.023 0.000 1.139 254 T CB -0.063 68.780 68.868 -0.040 0.000 0.867 254 T HN 0.337 nan 8.240 nan 0.000 0.454 255 E N 1.452 121.600 120.200 -0.087 0.000 2.214 255 E HA 0.398 4.743 4.350 -0.008 0.000 0.274 255 E C -0.274 176.023 176.600 -0.504 0.000 0.977 255 E CA -0.521 55.728 56.400 -0.252 0.000 0.827 255 E CB 1.168 30.740 29.700 -0.213 0.000 1.130 255 E HN 0.122 nan 8.360 nan 0.000 0.394 256 K N 1.810 121.908 120.400 -0.504 0.000 2.156 256 K HA 0.457 4.771 4.320 -0.008 0.000 0.271 256 K C -0.542 175.661 176.600 -0.661 0.000 0.995 256 K CA -0.423 55.624 56.287 -0.400 0.000 0.890 256 K CB 0.675 33.068 32.500 -0.179 0.000 1.073 256 K HN 0.333 nan 8.250 nan 0.000 0.454 257 F N 1.997 121.947 119.950 -0.000 0.000 2.546 257 F HA 0.362 4.884 4.527 -0.009 0.000 0.320 257 F C -1.677 174.117 175.800 -0.009 0.000 1.076 257 F CA -2.246 55.692 58.000 -0.103 0.000 0.928 257 F CB 1.049 39.998 39.000 -0.086 0.000 1.189 257 F HN 0.336 nan 8.300 nan 0.000 0.465 258 P HA 0.099 nan 4.420 nan 0.000 0.272 258 P C 0.322 177.761 177.300 0.231 0.000 1.230 258 P CA -0.174 63.006 63.100 0.134 0.000 0.788 258 P CB 0.849 32.594 31.700 0.075 0.000 0.949 259 D N 1.242 121.766 120.400 0.207 0.000 2.144 259 D HA -0.092 4.543 4.640 -0.008 0.000 0.200 259 D C 1.941 178.387 176.300 0.244 0.000 0.978 259 D CA 1.496 55.644 54.000 0.247 0.000 0.833 259 D CB -0.238 40.668 40.800 0.176 0.000 0.961 259 D HN 0.582 nan 8.370 nan 0.000 0.470 260 G N -0.061 108.850 108.800 0.186 0.000 2.598 260 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.215 260 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.215 260 G C 1.327 176.330 174.900 0.172 0.000 1.131 260 G CA -0.075 45.124 45.100 0.166 0.000 0.785 260 G HN 0.217 nan 8.290 nan 0.000 0.539 261 F N 0.676 120.618 119.950 -0.013 0.000 2.102 261 F HA -0.057 4.465 4.527 -0.009 0.000 0.298 261 F C 2.076 177.779 175.800 -0.162 0.000 1.105 261 F CA 1.107 59.015 58.000 -0.152 0.000 1.239 261 F CB -0.376 38.413 39.000 -0.352 0.000 0.991 261 F HN 0.241 nan 8.300 nan 0.000 0.474 262 W N 0.295 121.407 121.300 -0.313 0.000 2.525 262 W HA 0.011 4.666 4.660 -0.009 0.000 0.259 262 W C 1.648 178.186 176.519 0.031 0.000 1.253 262 W CA 0.311 57.354 57.345 -0.503 0.000 1.262 262 W CB -0.393 28.841 29.460 -0.377 0.000 1.122 262 W HN 0.013 nan 8.180 nan 0.000 0.607 263 L N 0.078 121.458 121.223 0.263 0.000 2.607 263 L HA 0.351 4.686 4.340 -0.008 0.000 0.228 263 L C 1.785 178.769 176.870 0.190 0.000 1.123 263 L CA 0.625 55.622 54.840 0.261 0.000 0.890 263 L CB -0.501 41.674 42.059 0.193 0.000 1.103 263 L HN 0.148 nan 8.230 nan 0.000 0.468 264 G N 0.128 109.028 108.800 0.167 0.000 2.136 264 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.242 264 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.242 264 G C 0.675 175.643 174.900 0.113 0.000 0.989 264 G CA 0.570 45.750 45.100 0.134 0.000 0.682 264 G HN 0.445 nan 8.290 nan 0.000 0.522 265 E N -0.963 119.307 120.200 0.116 0.000 2.290 265 E HA 0.221 4.566 4.350 -0.008 0.000 0.197 265 E C 1.217 177.882 176.600 0.109 0.000 0.948 265 E CA 0.491 56.952 56.400 0.103 0.000 0.895 265 E CB 0.273 30.031 29.700 0.097 0.000 0.865 265 E HN 0.551 nan 8.360 nan 0.000 0.486 266 Q N 0.155 120.042 119.800 0.145 0.000 2.348 266 Q HA 0.496 4.831 4.340 -0.008 0.000 0.271 266 Q C -1.396 174.735 176.000 0.219 0.000 1.067 266 Q CA -0.515 55.377 55.803 0.147 0.000 0.839 266 Q CB 1.736 30.556 28.738 0.137 0.000 1.354 266 Q HN 0.004 nan 8.270 nan 0.000 0.447 267 L N 1.118 122.411 121.223 0.117 0.000 2.331 267 L HA 0.688 5.023 4.340 -0.008 0.000 0.275 267 L C -0.836 175.976 176.870 -0.097 0.000 1.022 267 L CA -1.088 53.804 54.840 0.088 0.000 0.812 267 L CB 1.550 43.624 42.059 0.025 0.000 1.257 267 L HN 0.279 nan 8.230 nan 0.000 0.435 268 V N 0.573 120.339 119.914 -0.245 0.000 2.513 268 V HA 0.486 4.601 4.120 -0.008 0.000 0.299 268 V C -0.319 175.411 176.094 -0.608 0.000 1.035 268 V CA -0.473 61.478 62.300 -0.582 0.000 0.889 268 V CB 1.728 32.989 31.823 -0.937 0.000 0.988 268 V HN 0.877 nan 8.190 nan 0.000 0.440 269 c N 3.623 121.786 118.600 -0.728 0.000 2.614 269 c HA 0.760 5.325 4.570 -0.008 0.000 0.320 269 c C -0.649 173.025 174.090 -0.693 0.000 1.200 269 c CA -0.834 55.187 56.329 -0.512 0.000 1.700 269 c CB 1.703 44.049 42.510 -0.274 0.000 2.275 269 c HN 0.895 nan 8.230 nan 0.000 0.492 270 W N 0.030 121.318 121.300 -0.020 0.000 3.040 270 W HA 0.381 5.036 4.660 -0.008 0.000 0.344 270 W C -0.711 175.796 176.519 -0.020 0.000 1.201 270 W CA -0.524 56.803 57.345 -0.029 0.000 1.119 270 W CB 0.714 30.154 29.460 -0.032 0.000 1.478 270 W HN 0.594 nan 8.180 nan 0.000 0.586 271 Q N 0.941 120.883 119.800 0.237 0.000 2.392 271 Q HA 0.303 4.638 4.340 -0.008 0.000 0.262 271 Q C 0.232 176.307 176.000 0.126 0.000 1.003 271 Q CA 0.012 55.891 55.803 0.128 0.000 0.888 271 Q CB 0.611 29.405 28.738 0.093 0.000 1.260 271 Q HN 0.394 nan 8.270 nan 0.000 0.435 272 A N 1.424 124.297 122.820 0.087 0.000 2.524 272 A HA 0.332 4.647 4.320 -0.008 0.000 0.271 272 A C 1.246 178.885 177.584 0.092 0.000 1.097 272 A CA 0.774 52.861 52.037 0.085 0.000 0.791 272 A CB -1.167 17.867 19.000 0.057 0.000 1.028 272 A HN 1.007 nan 8.150 nan 0.000 0.518 273 G N 2.300 111.173 108.800 0.121 0.000 2.143 273 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.249 273 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.249 273 G C 0.467 175.419 174.900 0.088 0.000 0.981 273 G CA 0.632 45.806 45.100 0.123 0.000 0.665 273 G HN 1.295 nan 8.290 nan 0.000 0.528 274 T N 1.426 116.017 114.554 0.061 0.000 3.248 274 T HA 0.363 4.708 4.350 -0.008 0.000 0.271 274 T C 0.760 175.367 174.700 -0.155 0.000 1.005 274 T CA 0.478 62.577 62.100 -0.002 0.000 0.902 274 T CB 0.586 69.475 68.868 0.034 0.000 1.102 274 T HN 0.358 nan 8.240 nan 0.000 0.548 275 T N 5.558 119.961 114.554 -0.252 0.000 2.799 275 T HA 0.199 4.543 4.350 -0.008 0.000 0.296 275 T C -2.193 171.970 174.700 -0.896 0.000 0.947 275 T CA -0.917 60.713 62.100 -0.784 0.000 1.141 275 T CB 0.667 68.933 68.868 -1.003 0.000 0.891 275 T HN 0.084 nan 8.240 nan 0.000 0.533 276 P HA 0.168 nan 4.420 nan 0.000 0.231 276 P C -0.009 177.102 177.300 -0.316 0.000 1.811 276 P CA -0.409 62.365 63.100 -0.542 0.000 1.051 276 P CB -0.193 31.203 31.700 -0.506 0.000 1.951 277 W N 2.008 123.244 121.300 -0.107 0.000 2.374 277 W HA -0.190 4.466 4.660 -0.007 0.000 0.288 277 W C 2.242 178.820 176.519 0.099 0.000 1.218 277 W CA 0.798 58.137 57.345 -0.009 0.000 1.245 277 W CB -0.813 28.613 29.460 -0.056 0.000 1.126 277 W HN 0.263 nan 8.180 nan 0.000 0.545 278 N N 2.170 121.023 118.700 0.255 0.000 2.205 278 N HA -0.196 4.539 4.740 -0.008 0.000 0.186 278 N C 1.386 176.961 175.510 0.109 0.000 1.015 278 N CA 2.137 55.281 53.050 0.158 0.000 0.862 278 N CB -1.255 37.271 38.487 0.066 0.000 0.986 278 N HN 0.405 nan 8.380 nan 0.000 0.429 279 I N -3.883 116.718 120.570 0.051 0.000 3.251 279 I HA 0.229 4.394 4.170 -0.008 0.000 0.277 279 I C 0.004 176.075 176.117 -0.077 0.000 1.268 279 I CA -0.049 61.218 61.300 -0.055 0.000 1.449 279 I CB -0.458 37.444 38.000 -0.163 0.000 1.083 279 I HN -0.237 nan 8.210 nan 0.000 0.464 280 F N 4.262 124.309 119.950 0.162 0.000 2.420 280 F HA 0.469 4.991 4.527 -0.008 0.000 0.352 280 F C -1.929 174.029 175.800 0.263 0.000 1.108 280 F CA -2.492 55.664 58.000 0.261 0.000 1.162 280 F CB 0.476 39.643 39.000 0.278 0.000 1.118 280 F HN -0.122 nan 8.300 nan 0.000 0.510 281 P HA 0.156 nan 4.420 nan 0.000 0.277 281 P C -0.772 176.743 177.300 0.357 0.000 1.240 281 P CA -0.303 62.980 63.100 0.304 0.000 0.798 281 P CB 1.389 33.215 31.700 0.210 0.000 0.979 282 V N 0.163 120.215 119.914 0.229 0.000 2.732 282 V HA 0.427 4.542 4.120 -0.008 0.000 0.297 282 V C 0.182 176.359 176.094 0.139 0.000 1.060 282 V CA -0.464 61.957 62.300 0.202 0.000 1.038 282 V CB 0.153 32.048 31.823 0.120 0.000 1.003 282 V HN 0.281 nan 8.190 nan 0.000 0.481 283 I N 3.291 123.934 120.570 0.123 0.000 2.362 283 I HA 0.401 4.566 4.170 -0.008 0.000 0.289 283 I C 0.187 176.280 176.117 -0.039 0.000 0.994 283 I CA -0.020 61.291 61.300 0.018 0.000 1.158 283 I CB 1.856 39.837 38.000 -0.031 0.000 1.315 283 I HN 0.674 nan 8.210 nan 0.000 0.451 284 S N 7.170 122.809 115.700 -0.102 0.000 2.438 284 S HA 0.555 5.020 4.470 -0.008 0.000 0.316 284 S C -0.307 174.125 174.600 -0.281 0.000 1.084 284 S CA -0.569 57.483 58.200 -0.246 0.000 1.107 284 S CB 0.653 63.669 63.200 -0.306 0.000 0.981 284 S HN 0.350 nan 8.310 nan 0.000 0.466 285 L N 4.281 125.286 121.223 -0.363 0.000 2.265 285 L HA 0.440 4.775 4.340 -0.008 0.000 0.289 285 L C -1.137 175.422 176.870 -0.518 0.000 1.033 285 L CA -0.712 53.914 54.840 -0.356 0.000 0.814 285 L CB 0.503 42.378 42.059 -0.306 0.000 1.203 285 L HN 0.612 nan 8.230 nan 0.000 0.423 286 Y N 4.138 124.155 120.300 -0.472 0.000 2.350 286 Y HA 0.381 4.926 4.550 -0.008 0.000 0.340 286 Y C 0.143 175.720 175.900 -0.539 0.000 1.006 286 Y CA -0.252 57.524 58.100 -0.540 0.000 1.166 286 Y CB 0.934 39.107 38.460 -0.479 0.000 1.168 286 Y HN 0.388 nan 8.280 nan 0.000 0.502 287 L N 4.715 125.519 121.223 -0.699 0.000 2.295 287 L HA 0.387 4.722 4.340 -0.008 0.000 0.285 287 L C 0.187 176.732 176.870 -0.542 0.000 1.035 287 L CA -0.670 53.753 54.840 -0.695 0.000 0.806 287 L CB 1.202 42.655 42.059 -1.009 0.000 1.214 287 L HN 0.592 nan 8.230 nan 0.000 0.426 288 M N 2.554 122.030 119.600 -0.206 0.000 2.284 288 M HA 0.094 4.569 4.480 -0.008 0.000 0.351 288 M C 0.627 176.968 176.300 0.068 0.000 1.443 288 M CA 0.242 55.518 55.300 -0.040 0.000 1.031 288 M CB 0.565 33.178 32.600 0.022 0.000 1.893 288 M HN 0.752 nan 8.290 nan 0.000 0.456 289 G N 3.747 112.649 108.800 0.170 0.000 2.599 289 G HA2 0.121 4.076 3.960 -0.008 0.000 0.264 289 G HA3 0.121 4.076 3.960 -0.008 0.000 0.264 289 G C 0.385 175.430 174.900 0.242 0.000 1.200 289 G CA -0.408 44.891 45.100 0.331 0.000 0.896 289 G HN 0.898 nan 8.290 nan 0.000 0.536 290 E N -1.399 118.952 120.200 0.252 0.000 2.110 290 E HA -0.081 4.264 4.350 -0.008 0.000 0.193 290 E C 0.554 177.232 176.600 0.131 0.000 0.988 290 E CA 0.732 57.232 56.400 0.167 0.000 0.804 290 E CB 0.018 29.800 29.700 0.136 0.000 0.745 290 E HN 0.162 nan 8.360 nan 0.000 0.458 291 V N 0.628 120.631 119.914 0.149 0.000 2.483 291 V HA 0.050 4.165 4.120 -0.008 0.000 0.295 291 V C 1.107 177.285 176.094 0.139 0.000 1.035 291 V CA -0.282 62.091 62.300 0.122 0.000 0.896 291 V CB 1.688 33.576 31.823 0.109 0.000 0.986 291 V HN 0.014 nan 8.190 nan 0.000 0.447 292 T N 2.684 117.302 114.554 0.107 0.000 2.881 292 T HA -0.127 4.218 4.350 -0.008 0.000 0.270 292 T C 1.664 176.431 174.700 0.111 0.000 1.068 292 T CA 2.074 64.234 62.100 0.099 0.000 1.131 292 T CB -0.303 68.607 68.868 0.070 0.000 0.871 292 T HN 0.901 nan 8.240 nan 0.000 0.479 293 N N 0.569 119.337 118.700 0.112 0.000 2.398 293 N HA -0.016 4.719 4.740 -0.008 0.000 0.188 293 N C 0.942 176.550 175.510 0.163 0.000 1.122 293 N CA 0.335 53.453 53.050 0.115 0.000 0.866 293 N CB -0.051 38.487 38.487 0.085 0.000 0.970 293 N HN 0.392 nan 8.380 nan 0.000 0.462 294 Q N 0.386 120.318 119.800 0.219 0.000 2.206 294 Q HA 0.274 4.609 4.340 -0.008 0.000 0.265 294 Q C -0.515 175.746 176.000 0.435 0.000 0.866 294 Q CA -0.275 55.738 55.803 0.351 0.000 1.073 294 Q CB 0.736 29.681 28.738 0.344 0.000 1.165 294 Q HN 0.190 nan 8.270 nan 0.000 0.465 295 S N 0.888 116.771 115.700 0.306 0.000 2.600 295 S HA 0.489 4.954 4.470 -0.008 0.000 0.265 295 S C -0.243 174.518 174.600 0.268 0.000 1.325 295 S CA -0.249 58.108 58.200 0.261 0.000 1.002 295 S CB 0.350 63.629 63.200 0.132 0.000 0.921 295 S HN 0.361 nan 8.310 nan 0.000 0.554 296 F N -0.911 119.011 119.950 -0.047 0.000 2.685 296 F HA 0.794 5.317 4.527 -0.007 0.000 0.315 296 F C -0.694 174.855 175.800 -0.418 0.000 1.126 296 F CA -1.564 56.262 58.000 -0.291 0.000 0.950 296 F CB 1.311 39.918 39.000 -0.656 0.000 1.360 296 F HN 0.542 nan 8.300 nan 0.000 0.469 297 R N 2.011 122.200 120.500 -0.519 0.000 2.670 297 R HA 0.816 5.151 4.340 -0.008 0.000 0.289 297 R C -1.428 174.531 176.300 -0.570 0.000 0.965 297 R CA -0.920 54.639 56.100 -0.900 0.000 0.899 297 R CB 2.251 31.562 30.300 -1.649 0.000 1.173 297 R HN 0.925 nan 8.270 nan 0.000 0.456 298 I N -0.062 120.134 120.570 -0.623 0.000 2.339 298 I HA 0.412 4.577 4.170 -0.008 0.000 0.290 298 I C -0.898 175.059 176.117 -0.267 0.000 0.994 298 I CA -0.740 60.225 61.300 -0.558 0.000 1.191 298 I CB 2.098 39.559 38.000 -0.900 0.000 1.343 298 I HN 0.495 nan 8.210 nan 0.000 0.458 299 T N 7.869 122.400 114.554 -0.040 0.000 2.767 299 T HA 0.626 4.971 4.350 -0.008 0.000 0.284 299 T C -0.083 174.747 174.700 0.218 0.000 0.973 299 T CA -0.329 61.795 62.100 0.039 0.000 0.996 299 T CB 1.136 70.002 68.868 -0.004 0.000 0.927 299 T HN 0.625 nan 8.240 nan 0.000 0.456 300 I N 1.241 121.905 120.570 0.155 0.000 2.441 300 I HA 0.638 4.803 4.170 -0.008 0.000 0.295 300 I C -0.506 175.697 176.117 0.145 0.000 0.994 300 I CA -1.168 60.218 61.300 0.144 0.000 1.144 300 I CB 0.938 39.038 38.000 0.167 0.000 1.314 300 I HN 0.409 nan 8.210 nan 0.000 0.445 301 L N 6.216 127.467 121.223 0.047 0.000 2.456 301 L HA 0.423 4.757 4.340 -0.008 0.000 0.257 301 L C -1.140 175.660 176.870 -0.117 0.000 1.162 301 L CA -1.536 53.303 54.840 -0.001 0.000 0.808 301 L CB 0.280 42.270 42.059 -0.114 0.000 1.136 301 L HN 0.478 nan 8.230 nan 0.000 0.466 302 P HA -0.207 nan 4.420 nan 0.000 0.217 302 P C 1.009 177.976 177.300 -0.555 0.000 1.148 302 P CA 1.257 63.912 63.100 -0.741 0.000 0.828 302 P CB 0.203 31.847 31.700 -0.093 0.000 0.783 303 Q N -0.462 119.055 119.800 -0.472 0.000 2.291 303 Q HA -0.153 4.182 4.340 -0.008 0.000 0.206 303 Q C 2.354 178.211 176.000 -0.238 0.000 0.976 303 Q CA 1.458 56.946 55.803 -0.524 0.000 0.875 303 Q CB -0.524 27.784 28.738 -0.717 0.000 0.927 303 Q HN 0.450 nan 8.270 nan 0.000 0.450 304 Q N -1.569 118.104 119.800 -0.212 0.000 2.226 304 Q HA -0.056 4.279 4.340 -0.008 0.000 0.199 304 Q C 1.140 177.141 176.000 0.002 0.000 0.945 304 Q CA 0.896 56.653 55.803 -0.077 0.000 0.861 304 Q CB 0.226 28.939 28.738 -0.041 0.000 0.953 304 Q HN 0.671 nan 8.270 nan 0.000 0.490 305 Y N -1.798 118.503 120.300 0.002 0.000 2.466 305 Y HA 0.366 4.911 4.550 -0.008 0.000 0.272 305 Y C 0.146 176.033 175.900 -0.021 0.000 1.169 305 Y CA -0.183 57.887 58.100 -0.050 0.000 1.285 305 Y CB 0.110 38.512 38.460 -0.098 0.000 1.078 305 Y HN -0.164 nan 8.280 nan 0.000 0.523 306 L N 2.935 124.091 121.223 -0.112 0.000 2.371 306 L HA 0.407 4.742 4.340 -0.008 0.000 0.262 306 L C 0.034 177.052 176.870 0.247 0.000 1.054 306 L CA -0.319 54.572 54.840 0.084 0.000 0.924 306 L CB 0.564 42.563 42.059 -0.100 0.000 1.295 306 L HN 0.061 nan 8.230 nan 0.000 0.441 307 R N 2.894 123.535 120.500 0.236 0.000 2.491 307 R HA 0.259 4.593 4.340 -0.008 0.000 0.283 307 R C -2.302 174.170 176.300 0.287 0.000 1.072 307 R CA -1.495 54.739 56.100 0.223 0.000 1.048 307 R CB 0.832 31.214 30.300 0.137 0.000 0.983 307 R HN 0.152 nan 8.270 nan 0.000 0.450 308 P HA 0.096 nan 4.420 nan 0.000 0.276 308 P C -1.111 176.194 177.300 0.009 0.000 1.230 308 P CA -0.167 62.978 63.100 0.076 0.000 0.776 308 P CB 1.026 32.777 31.700 0.086 0.000 0.888 309 V N 3.009 122.884 119.914 -0.065 0.000 2.709 309 V HA 0.231 4.346 4.120 -0.008 0.000 0.308 309 V C 0.475 176.527 176.094 -0.070 0.000 1.062 309 V CA -0.784 61.493 62.300 -0.037 0.000 0.901 309 V CB 2.139 33.962 31.823 -0.001 0.000 1.003 309 V HN 0.488 nan 8.190 nan 0.000 0.425 316 Q N 1.082 120.874 119.800 -0.013 0.000 2.360 316 Q HA 0.263 4.598 4.340 -0.008 0.000 0.202 316 Q C -0.338 175.662 176.000 -0.000 0.000 0.915 316 Q CA 0.476 56.276 55.803 -0.004 0.000 0.943 316 Q CB 0.229 28.970 28.738 0.004 0.000 1.064 316 Q HN 0.769 nan 8.270 nan 0.000 0.511 317 D N 0.759 121.152 120.400 -0.011 0.000 2.362 317 D HA 0.046 4.681 4.640 -0.008 0.000 0.242 317 D C -0.746 175.536 176.300 -0.029 0.000 1.132 317 D CA 0.205 54.202 54.000 -0.006 0.000 0.907 317 D CB 0.672 41.456 40.800 -0.027 0.000 1.195 317 D HN 0.037 nan 8.370 nan 0.000 0.429 318 D N 1.163 121.566 120.400 0.005 0.000 2.313 318 D HA 0.179 4.814 4.640 -0.008 0.000 0.239 318 D C -0.459 175.692 176.300 -0.248 0.000 1.142 318 D CA -0.103 53.839 54.000 -0.096 0.000 0.847 318 D CB 0.753 41.608 40.800 0.090 0.000 1.082 318 D HN 0.208 nan 8.370 nan 0.000 0.480 319 c N 3.063 121.387 118.600 -0.461 0.000 2.411 319 c HA 0.561 5.126 4.570 -0.008 0.000 0.330 319 c C -0.532 173.207 174.090 -0.585 0.000 1.224 319 c CA -0.734 55.363 56.329 -0.387 0.000 1.770 319 c CB 0.059 42.448 42.510 -0.201 0.000 2.297 319 c HN 0.525 nan 8.230 nan 0.000 0.507 320 Y N 0.497 120.831 120.300 0.056 0.000 2.492 320 Y HA 0.523 5.068 4.550 -0.009 0.000 0.346 320 Y C 0.026 176.054 175.900 0.213 0.000 0.997 320 Y CA -0.755 57.431 58.100 0.144 0.000 1.025 320 Y CB 1.308 39.883 38.460 0.191 0.000 1.263 320 Y HN 0.502 nan 8.280 nan 0.000 0.454 321 K N 2.466 123.087 120.400 0.368 0.000 2.206 321 K HA 0.367 4.682 4.320 -0.008 0.000 0.264 321 K C -1.375 175.417 176.600 0.320 0.000 0.967 321 K CA -0.768 55.711 56.287 0.320 0.000 0.844 321 K CB 0.861 33.473 32.500 0.186 0.000 1.099 321 K HN 0.642 nan 8.250 nan 0.000 0.441 322 F N 3.499 123.455 119.950 0.010 0.000 2.487 322 F HA 0.201 4.723 4.527 -0.008 0.000 0.364 322 F C 0.290 176.101 175.800 0.019 0.000 1.126 322 F CA -0.229 57.677 58.000 -0.157 0.000 1.135 322 F CB 0.512 39.027 39.000 -0.809 0.000 1.127 322 F HN 0.616 nan 8.300 nan 0.000 0.559 323 A N 7.961 130.612 122.820 -0.282 0.000 2.797 323 A HA 0.427 4.742 4.320 -0.008 0.000 0.287 323 A C -0.051 177.350 177.584 -0.305 0.000 1.369 323 A CA -0.227 51.704 52.037 -0.177 0.000 0.968 323 A CB -1.094 17.895 19.000 -0.019 0.000 1.069 323 A HN 0.635 nan 8.150 nan 0.000 0.571 324 I N 1.171 121.361 120.570 -0.632 0.000 2.439 324 I HA 0.294 4.459 4.170 -0.008 0.000 0.285 324 I C -0.329 175.872 176.117 0.140 0.000 1.021 324 I CA -0.231 60.888 61.300 -0.303 0.000 1.091 324 I CB 2.251 39.980 38.000 -0.451 0.000 1.242 324 I HN 0.255 nan 8.210 nan 0.000 0.439 325 S N 4.803 120.573 115.700 0.117 0.000 2.600 325 S HA 0.572 5.037 4.470 -0.008 0.000 0.300 325 S C -0.658 173.747 174.600 -0.326 0.000 1.087 325 S CA -1.042 57.132 58.200 -0.043 0.000 0.965 325 S CB 1.743 64.906 63.200 -0.062 0.000 1.089 325 S HN 0.634 nan 8.310 nan 0.000 0.496 326 Q N 0.325 119.574 119.800 -0.919 0.000 2.382 326 Q HA 0.670 5.005 4.340 -0.008 0.000 0.229 326 Q C -0.390 175.442 176.000 -0.279 0.000 1.006 326 Q CA -0.604 54.767 55.803 -0.721 0.000 0.916 326 Q CB 0.840 29.019 28.738 -0.930 0.000 1.235 326 Q HN 0.570 nan 8.270 nan 0.000 0.512 327 S N -0.092 115.521 115.700 -0.146 0.000 2.569 327 S HA 0.412 4.877 4.470 -0.008 0.000 0.280 327 S C -0.375 174.186 174.600 -0.065 0.000 1.111 327 S CA -0.586 57.561 58.200 -0.089 0.000 0.887 327 S CB 2.014 65.176 63.200 -0.064 0.000 1.095 327 S HN 0.634 nan 8.310 nan 0.000 0.476 328 S N 1.053 116.711 115.700 -0.069 0.000 2.505 328 S HA 0.092 4.557 4.470 -0.008 0.000 0.216 328 S C 1.047 175.569 174.600 -0.130 0.000 1.018 328 S CA 0.485 58.643 58.200 -0.071 0.000 0.911 328 S CB 0.357 63.529 63.200 -0.048 0.000 0.818 328 S HN 0.916 nan 8.310 nan 0.000 0.497 329 T N -0.159 114.315 114.554 -0.132 0.000 3.248 329 T HA 0.595 4.940 4.350 -0.008 0.000 0.271 329 T C 0.784 175.360 174.700 -0.206 0.000 1.005 329 T CA 0.069 62.064 62.100 -0.174 0.000 0.902 329 T CB 0.194 68.976 68.868 -0.143 0.000 1.102 329 T HN 0.529 nan 8.240 nan 0.000 0.548 330 G N 1.170 109.862 108.800 -0.179 0.000 2.685 330 G HA2 -0.078 3.877 3.960 -0.008 0.000 0.387 330 G HA3 -0.078 3.877 3.960 -0.008 0.000 0.387 330 G C -0.414 174.442 174.900 -0.072 0.000 1.324 330 G CA -0.697 44.323 45.100 -0.134 0.000 0.878 330 G HN 0.463 nan 8.290 nan 0.000 0.527 331 T N 0.272 114.809 114.554 -0.029 0.000 2.870 331 T HA 0.450 4.795 4.350 -0.008 0.000 0.300 331 T C 0.456 175.140 174.700 -0.026 0.000 0.989 331 T CA 0.282 62.381 62.100 -0.002 0.000 1.139 331 T CB 1.126 70.012 68.868 0.030 0.000 0.920 331 T HN 1.130 nan 8.240 nan 0.000 0.537 332 V N 5.381 125.290 119.914 -0.009 0.000 2.350 332 V HA 0.305 4.420 4.120 -0.008 0.000 0.285 332 V C 0.114 176.230 176.094 0.038 0.000 1.014 332 V CA -0.676 61.626 62.300 0.003 0.000 0.831 332 V CB 1.307 33.127 31.823 -0.004 0.000 1.000 332 V HN 0.903 nan 8.190 nan 0.000 0.433 333 M N 4.683 124.322 119.600 0.066 0.000 2.974 333 M HA 0.343 4.818 4.480 -0.008 0.000 0.301 333 M C 1.067 177.439 176.300 0.119 0.000 1.409 333 M CA 0.202 55.559 55.300 0.094 0.000 1.515 333 M CB 0.269 32.941 32.600 0.121 0.000 1.163 333 M HN 0.840 nan 8.290 nan 0.000 0.520 334 G N 0.680 109.537 108.800 0.096 0.000 2.489 334 G HA2 0.397 4.352 3.960 -0.008 0.000 0.271 334 G HA3 0.397 4.352 3.960 -0.008 0.000 0.271 334 G C 0.942 175.909 174.900 0.113 0.000 1.427 334 G CA 0.097 45.256 45.100 0.099 0.000 1.057 334 G HN 0.702 nan 8.290 nan 0.000 0.532 335 A N -1.478 121.409 122.820 0.111 0.000 1.908 335 A HA -0.045 4.270 4.320 -0.008 0.000 0.218 335 A C 2.609 180.256 177.584 0.104 0.000 1.181 335 A CA 2.134 54.243 52.037 0.120 0.000 0.627 335 A CB -0.887 18.230 19.000 0.195 0.000 0.818 335 A HN 0.573 nan 8.150 nan 0.000 0.445 336 V N 0.514 120.485 119.914 0.096 0.000 2.277 336 V HA -0.345 3.770 4.120 -0.008 0.000 0.253 336 V C 2.437 178.581 176.094 0.082 0.000 1.067 336 V CA 2.286 64.634 62.300 0.080 0.000 1.047 336 V CB -0.651 31.219 31.823 0.077 0.000 0.649 336 V HN 0.564 nan 8.190 nan 0.000 0.447 337 I N -1.202 119.441 120.570 0.121 0.000 2.233 337 I HA -0.171 3.994 4.170 -0.008 0.000 0.243 337 I C 2.360 178.641 176.117 0.272 0.000 1.093 337 I CA 1.769 63.186 61.300 0.195 0.000 1.380 337 I CB -0.971 37.142 38.000 0.188 0.000 1.067 337 I HN 0.315 nan 8.210 nan 0.000 0.413 338 M N -0.064 119.666 119.600 0.217 0.000 2.319 338 M HA -0.142 4.333 4.480 -0.008 0.000 0.265 338 M C 2.025 178.376 176.300 0.084 0.000 1.068 338 M CA 1.242 56.672 55.300 0.216 0.000 1.118 338 M CB -0.317 32.357 32.600 0.123 0.000 1.395 338 M HN 0.195 nan 8.290 nan 0.000 0.435 339 E N 0.058 120.261 120.200 0.004 0.000 2.153 339 E HA -0.141 4.204 4.350 -0.008 0.000 0.194 339 E C 1.994 178.513 176.600 -0.134 0.000 0.988 339 E CA 1.098 57.472 56.400 -0.044 0.000 0.811 339 E CB -0.191 29.513 29.700 0.007 0.000 0.746 339 E HN 0.608 nan 8.360 nan 0.000 0.466 340 G N -0.206 108.378 108.800 -0.359 0.000 2.650 340 G HA2 -0.011 3.944 3.960 -0.008 0.000 0.214 340 G HA3 -0.011 3.944 3.960 -0.008 0.000 0.214 340 G C 0.272 174.815 174.900 -0.595 0.000 1.136 340 G CA 0.046 44.774 45.100 -0.621 0.000 0.789 340 G HN 0.009 nan 8.290 nan 0.000 0.536 341 F N -2.406 117.620 119.950 0.126 0.000 2.593 341 F HA 0.477 4.999 4.527 -0.009 0.000 0.320 341 F C -0.812 175.064 175.800 0.128 0.000 1.060 341 F CA -1.696 56.394 58.000 0.151 0.000 0.940 341 F CB 1.619 40.762 39.000 0.239 0.000 1.268 341 F HN -0.133 nan 8.300 nan 0.000 0.475 342 Y N 2.475 122.866 120.300 0.153 0.000 2.425 342 Y HA 0.564 5.110 4.550 -0.007 0.000 0.347 342 Y C -0.816 174.925 175.900 -0.263 0.000 0.976 342 Y CA -1.325 56.746 58.100 -0.049 0.000 1.190 342 Y CB 0.575 39.006 38.460 -0.047 0.000 1.136 342 Y HN 0.267 nan 8.280 nan 0.000 0.517 343 V N 7.547 127.123 119.914 -0.563 0.000 2.347 343 V HA 0.314 4.429 4.120 -0.008 0.000 0.280 343 V C -0.442 175.029 176.094 -1.039 0.000 1.021 343 V CA -0.963 60.766 62.300 -0.951 0.000 0.847 343 V CB 1.139 32.453 31.823 -0.848 0.000 0.990 343 V HN 0.510 nan 8.190 nan 0.000 0.444 344 V N 5.916 125.162 119.914 -1.113 0.000 2.350 344 V HA 0.395 4.510 4.120 -0.008 0.000 0.276 344 V C -0.302 175.282 176.094 -0.850 0.000 1.028 344 V CA -0.261 61.525 62.300 -0.855 0.000 0.860 344 V CB 1.038 32.467 31.823 -0.657 0.000 0.990 344 V HN 0.723 nan 8.190 nan 0.000 0.453 345 F N 2.910 122.349 119.950 -0.852 0.000 2.499 345 F HA 0.268 4.789 4.527 -0.009 0.000 0.353 345 F C 0.854 176.314 175.800 -0.566 0.000 1.196 345 F CA -0.456 56.987 58.000 -0.928 0.000 1.244 345 F CB 0.358 38.270 39.000 -1.813 0.000 1.577 345 F HN 0.421 nan 8.300 nan 0.000 0.614 346 D N 2.674 122.980 120.400 -0.156 0.000 2.508 346 D HA 0.080 4.715 4.640 -0.008 0.000 0.224 346 D C 1.438 177.791 176.300 0.088 0.000 1.171 346 D CA 0.168 54.156 54.000 -0.021 0.000 1.006 346 D CB 0.263 41.056 40.800 -0.012 0.000 1.073 346 D HN 0.427 nan 8.370 nan 0.000 0.513 347 R N 1.668 122.266 120.500 0.162 0.000 2.096 347 R HA -0.088 4.247 4.340 -0.008 0.000 0.235 347 R C 2.088 178.533 176.300 0.242 0.000 1.127 347 R CA 1.353 57.644 56.100 0.318 0.000 0.968 347 R CB 0.008 30.545 30.300 0.394 0.000 0.861 347 R HN 0.365 nan 8.270 nan 0.000 0.440 348 A N 0.889 123.812 122.820 0.172 0.000 1.972 348 A HA -0.134 4.181 4.320 -0.008 0.000 0.219 348 A C 1.764 179.392 177.584 0.073 0.000 1.169 348 A CA 1.244 53.353 52.037 0.119 0.000 0.635 348 A CB -0.140 18.916 19.000 0.094 0.000 0.810 348 A HN 0.194 nan 8.150 nan 0.000 0.446 349 R N -1.686 118.841 120.500 0.046 0.000 2.468 349 R HA 0.205 4.540 4.340 -0.008 0.000 0.280 349 R C -0.201 176.115 176.300 0.027 0.000 0.963 349 R CA -0.076 56.025 56.100 0.001 0.000 1.083 349 R CB 0.140 30.389 30.300 -0.084 0.000 1.200 349 R HN 0.402 nan 8.270 nan 0.000 0.541 350 K N 1.703 122.156 120.400 0.089 0.000 3.077 350 K HA -0.224 4.091 4.320 -0.008 0.000 0.264 350 K C -0.927 175.750 176.600 0.128 0.000 1.008 350 K CA 0.984 57.343 56.287 0.120 0.000 0.740 350 K CB -0.703 31.840 32.500 0.072 0.000 1.273 350 K HN 0.432 nan 8.250 nan 0.000 0.477 351 R N -0.888 119.690 120.500 0.129 0.000 2.764 351 R HA 0.661 4.996 4.340 -0.008 0.000 0.270 351 R C -0.907 175.469 176.300 0.126 0.000 1.014 351 R CA -1.120 55.066 56.100 0.144 0.000 0.904 351 R CB 1.206 31.568 30.300 0.103 0.000 1.236 351 R HN 0.032 nan 8.270 nan 0.000 0.466 352 I N 0.933 121.577 120.570 0.123 0.000 2.436 352 I HA 0.444 4.609 4.170 -0.008 0.000 0.289 352 I C 0.047 176.088 176.117 -0.127 0.000 1.010 352 I CA -0.801 60.415 61.300 -0.141 0.000 1.098 352 I CB 2.353 40.181 38.000 -0.288 0.000 1.266 352 I HN 0.870 nan 8.210 nan 0.000 0.434 353 G N 5.212 113.706 108.800 -0.510 0.000 2.371 353 G HA2 0.687 4.642 3.960 -0.008 0.000 0.326 353 G HA3 0.687 4.642 3.960 -0.008 0.000 0.326 353 G C -1.300 173.053 174.900 -0.912 0.000 1.127 353 G CA -0.205 44.309 45.100 -0.975 0.000 0.885 353 G HN 0.325 nan 8.290 nan 0.000 0.477 354 F N 0.593 120.148 119.950 -0.658 0.000 2.540 354 F HA 0.717 5.239 4.527 -0.009 0.000 0.317 354 F C 0.423 175.981 175.800 -0.404 0.000 1.104 354 F CA -0.390 57.335 58.000 -0.459 0.000 0.913 354 F CB 2.736 41.540 39.000 -0.326 0.000 1.170 354 F HN 0.718 nan 8.300 nan 0.000 0.450 355 A N 1.702 124.481 122.820 -0.068 0.000 2.587 355 A HA 0.736 5.051 4.320 -0.008 0.000 0.293 355 A C -1.546 176.219 177.584 0.302 0.000 1.087 355 A CA -0.812 51.257 52.037 0.054 0.000 0.692 355 A CB 1.170 20.090 19.000 -0.132 0.000 1.291 355 A HN 0.427 nan 8.150 nan 0.000 0.407 356 V N 1.939 122.059 119.914 0.343 0.000 2.485 356 V HA 0.247 4.362 4.120 -0.008 0.000 0.287 356 V C 1.229 177.525 176.094 0.336 0.000 1.022 356 V CA 0.454 62.987 62.300 0.389 0.000 1.067 356 V CB 0.855 32.817 31.823 0.232 0.000 0.967 356 V HN 0.945 nan 8.190 nan 0.000 0.479 357 S N 4.315 120.203 115.700 0.313 0.000 2.584 357 S HA 0.361 4.826 4.470 -0.008 0.000 0.270 357 S C 1.405 176.144 174.600 0.232 0.000 1.346 357 S CA 0.038 58.376 58.200 0.230 0.000 1.018 357 S CB 1.301 64.595 63.200 0.158 0.000 0.899 357 S HN 0.949 nan 8.310 nan 0.000 0.542 358 A N 1.885 124.764 122.820 0.099 0.000 1.968 358 A HA 0.004 4.319 4.320 -0.008 0.000 0.217 358 A C 1.546 179.070 177.584 -0.100 0.000 1.169 358 A CA 1.139 53.198 52.037 0.037 0.000 0.638 358 A CB -1.090 17.878 19.000 -0.053 0.000 0.812 358 A HN 1.167 nan 8.150 nan 0.000 0.446 359 c N 1.259 119.807 118.600 -0.086 0.000 2.379 359 c HA 0.597 5.162 4.570 -0.008 0.000 0.476 359 c C 0.340 174.354 174.090 -0.128 0.000 1.068 359 c CA -1.146 55.085 56.329 -0.163 0.000 1.406 359 c CB -2.394 40.060 42.510 -0.093 0.000 1.496 359 c HN 0.558 nan 8.230 nan 0.000 0.551 360 H N -0.675 118.352 119.070 -0.071 0.000 2.502 360 H HA 0.660 5.210 4.556 -0.009 0.000 0.338 360 H C -0.678 174.609 175.328 -0.067 0.000 1.155 360 H CA -0.897 55.104 56.048 -0.078 0.000 1.237 360 H CB 1.275 31.010 29.762 -0.045 0.000 1.534 360 H HN 0.273 nan 8.280 nan 0.000 0.523 361 V N 2.157 122.098 119.914 0.045 0.000 2.508 361 V HA -0.031 4.083 4.120 -0.008 0.000 0.281 361 V C 0.177 176.338 176.094 0.110 0.000 1.041 361 V CA -0.203 62.092 62.300 -0.010 0.000 1.016 361 V CB -0.321 31.434 31.823 -0.112 0.000 0.984 361 V HN 0.694 nan 8.190 nan 0.000 0.478 362 H N 2.988 122.023 119.070 -0.058 0.000 2.820 362 H HA 0.353 4.904 4.556 -0.008 0.000 0.278 362 H C -0.157 175.093 175.328 -0.130 0.000 1.142 362 H CA -0.520 55.510 56.048 -0.031 0.000 1.346 362 H CB 0.518 30.265 29.762 -0.026 0.000 1.438 362 H HN 0.856 nan 8.280 nan 0.000 0.473 363 D N 1.961 122.228 120.400 -0.221 0.000 2.264 363 D HA 0.039 4.674 4.640 -0.008 0.000 0.249 363 D C 1.229 177.327 176.300 -0.337 0.000 1.070 363 D CA -0.251 53.586 54.000 -0.271 0.000 0.912 363 D CB 1.096 41.767 40.800 -0.215 0.000 1.193 363 D HN 0.575 nan 8.370 nan 0.000 0.427 364 E N 1.889 121.882 120.200 -0.346 0.000 2.110 364 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 364 E C 0.830 177.016 176.600 -0.691 0.000 0.988 364 E CA 1.125 57.169 56.400 -0.593 0.000 0.804 364 E CB 0.108 29.320 29.700 -0.815 0.000 0.745 364 E HN 0.615 nan 8.360 nan 0.000 0.458 365 F N -1.014 118.886 119.950 -0.084 0.000 2.712 365 F HA 0.261 4.783 4.527 -0.008 0.000 0.297 365 F C 1.100 176.865 175.800 -0.058 0.000 1.114 365 F CA -0.278 57.689 58.000 -0.055 0.000 1.305 365 F CB 0.632 39.620 39.000 -0.020 0.000 1.086 365 F HN -0.347 nan 8.300 nan 0.000 0.599 366 R N -0.378 120.167 120.500 0.075 0.000 2.873 366 R HA 0.720 5.055 4.340 -0.008 0.000 0.264 366 R C -0.968 175.302 176.300 -0.049 0.000 1.026 366 R CA -0.605 55.512 56.100 0.029 0.000 1.002 366 R CB 1.896 32.229 30.300 0.054 0.000 1.174 366 R HN -0.188 nan 8.270 nan 0.000 0.488 367 T N 0.379 114.916 114.554 -0.028 0.000 2.971 367 T HA 0.405 4.750 4.350 -0.008 0.000 0.304 367 T C -0.754 173.941 174.700 -0.009 0.000 1.038 367 T CA -0.793 61.279 62.100 -0.047 0.000 1.007 367 T CB 1.843 70.678 68.868 -0.056 0.000 1.055 367 T HN 0.703 nan 8.240 nan 0.000 0.451 368 A N 2.227 125.038 122.820 -0.014 0.000 2.511 368 A HA 0.717 5.032 4.320 -0.008 0.000 0.242 368 A C 0.403 178.069 177.584 0.138 0.000 1.069 368 A CA -0.171 51.895 52.037 0.049 0.000 0.763 368 A CB -0.200 18.761 19.000 -0.064 0.000 1.001 368 A HN 1.298 nan 8.150 nan 0.000 0.498 369 A N 1.708 124.678 122.820 0.250 0.000 2.572 369 A HA 0.637 4.952 4.320 -0.008 0.000 0.295 369 A C -1.063 176.578 177.584 0.095 0.000 1.072 369 A CA -0.446 51.699 52.037 0.179 0.000 0.691 369 A CB 1.494 20.536 19.000 0.069 0.000 1.291 369 A HN 1.252 nan 8.150 nan 0.000 0.404 370 V N 2.012 121.945 119.914 0.031 0.000 2.293 370 V HA 0.427 4.542 4.120 -0.008 0.000 0.275 370 V C -0.292 175.734 176.094 -0.114 0.000 1.021 370 V CA -0.157 62.071 62.300 -0.120 0.000 0.815 370 V CB 0.595 32.366 31.823 -0.087 0.000 1.025 370 V HN 0.905 nan 8.190 nan 0.000 0.448 371 E N 2.522 122.601 120.200 -0.201 0.000 2.212 371 E HA 0.822 5.167 4.350 -0.008 0.000 0.268 371 E C 0.151 176.546 176.600 -0.342 0.000 0.902 371 E CA -0.427 55.875 56.400 -0.163 0.000 0.779 371 E CB 2.581 32.298 29.700 0.029 0.000 1.172 371 E HN 0.818 nan 8.360 nan 0.000 0.409 372 G N 1.990 110.451 108.800 -0.564 0.000 2.600 372 G HA2 0.525 4.480 3.960 -0.008 0.000 0.293 372 G HA3 0.525 4.480 3.960 -0.008 0.000 0.293 372 G C -2.798 171.900 174.900 -0.337 0.000 1.408 372 G CA -0.881 43.742 45.100 -0.795 0.000 0.782 372 G HN 0.384 nan 8.290 nan 0.000 0.482 373 P HA 0.770 nan 4.420 nan 0.000 0.280 373 P C -1.556 175.498 177.300 -0.410 0.000 1.272 373 P CA -0.579 62.406 63.100 -0.192 0.000 0.819 373 P CB 1.307 33.091 31.700 0.140 0.000 1.122 374 F N -1.244 118.699 119.950 -0.012 0.000 2.578 374 F HA 0.304 4.826 4.527 -0.009 0.000 0.311 374 F C -0.124 175.693 175.800 0.027 0.000 1.094 374 F CA -0.911 57.100 58.000 0.018 0.000 0.923 374 F CB 2.117 41.155 39.000 0.064 0.000 1.230 374 F HN 0.033 nan 8.300 nan 0.000 0.450 375 V N 0.412 120.439 119.914 0.188 0.000 2.383 375 V HA 0.848 4.963 4.120 -0.008 0.000 0.275 375 V C -0.207 175.934 176.094 0.078 0.000 1.036 375 V CA -0.328 62.038 62.300 0.110 0.000 0.889 375 V CB 0.459 32.321 31.823 0.065 0.000 0.985 375 V HN 0.878 nan 8.190 nan 0.000 0.459 376 T N 2.007 116.594 114.554 0.054 0.000 2.716 376 T HA 0.755 5.100 4.350 -0.008 0.000 0.286 376 T C -0.246 174.462 174.700 0.014 0.000 1.052 376 T CA -1.019 61.084 62.100 0.006 0.000 1.024 376 T CB 1.282 70.139 68.868 -0.017 0.000 1.349 376 T HN 0.497 nan 8.240 nan 0.000 0.525 377 L N 1.783 123.008 121.223 0.004 0.000 2.475 377 L HA 0.414 4.749 4.340 -0.008 0.000 0.253 377 L C 1.002 177.888 176.870 0.028 0.000 1.198 377 L CA -0.677 54.172 54.840 0.015 0.000 0.814 377 L CB 0.226 42.291 42.059 0.011 0.000 1.134 377 L HN 0.849 nan 8.230 nan 0.000 0.478 378 D N 0.176 120.594 120.400 0.031 0.000 2.570 378 D HA 0.143 4.778 4.640 -0.008 0.000 0.266 378 D C 0.891 177.217 176.300 0.044 0.000 1.182 378 D CA -0.565 53.459 54.000 0.040 0.000 1.088 378 D CB 0.886 41.709 40.800 0.039 0.000 1.186 378 D HN 0.449 nan 8.370 nan 0.000 0.618 379 M N -0.237 119.391 119.600 0.046 0.000 2.254 379 M HA -0.092 4.383 4.480 -0.008 0.000 0.265 379 M C 2.092 178.416 176.300 0.041 0.000 1.066 379 M CA 1.243 56.574 55.300 0.050 0.000 1.123 379 M CB -0.057 32.572 32.600 0.048 0.000 1.388 379 M HN 0.407 nan 8.290 nan 0.000 0.425 380 E N 0.042 120.259 120.200 0.029 0.000 2.110 380 E HA -0.214 4.131 4.350 -0.008 0.000 0.193 380 E C 1.053 177.665 176.600 0.020 0.000 0.988 380 E CA 1.252 57.663 56.400 0.018 0.000 0.804 380 E CB 0.083 29.790 29.700 0.011 0.000 0.745 380 E HN 0.555 nan 8.360 nan 0.000 0.458 381 D N -1.019 119.395 120.400 0.024 0.000 2.271 381 D HA -0.025 4.610 4.640 -0.008 0.000 0.206 381 D C 1.522 177.841 176.300 0.031 0.000 0.967 381 D CA 0.525 54.537 54.000 0.020 0.000 0.867 381 D CB 0.189 40.996 40.800 0.013 0.000 0.960 381 D HN 0.248 nan 8.370 nan 0.000 0.509 382 c N 0.440 119.070 118.600 0.051 0.000 3.188 382 c HA 0.366 4.931 4.570 -0.008 0.000 0.315 382 c C 1.401 175.558 174.090 0.110 0.000 1.285 382 c CA -0.559 55.814 56.329 0.073 0.000 1.729 382 c CB 0.097 42.655 42.510 0.081 0.000 2.257 382 c HN 0.156 nan 8.230 nan 0.000 0.645 383 G N -0.321 108.542 108.800 0.105 0.000 2.390 383 G HA2 0.431 4.386 3.960 -0.008 0.000 0.270 383 G HA3 0.431 4.386 3.960 -0.008 0.000 0.270 383 G C -1.200 173.802 174.900 0.170 0.000 1.211 383 G CA 0.172 45.352 45.100 0.133 0.000 0.842 383 G HN 0.356 nan 8.290 nan 0.000 0.519 384 Y N 2.673 123.023 120.300 0.084 0.000 2.323 384 Y HA 0.420 4.965 4.550 -0.009 0.000 0.331 384 Y C 0.224 176.161 175.900 0.062 0.000 1.092 384 Y CA -0.690 57.464 58.100 0.089 0.000 1.150 384 Y CB 0.998 39.537 38.460 0.130 0.000 1.200 384 Y HN 0.491 nan 8.280 nan 0.000 0.472 385 N N 0.000 118.358 118.700 -0.571 0.000 1.763 385 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 385 N CA 0.000 52.806 53.050 -0.406 0.000 0.885 385 N CB 0.000 38.351 38.487 -0.226 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667