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 3h0b_1_B 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 LPQQYLRPVX XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSFV 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 0.000 176.700 176.600 0.167 0.000 1.382 1 E CA 0.000 56.486 56.400 0.144 0.000 0.976 1 E CB 0.000 29.786 29.700 0.144 0.000 0.812 2 M N 0.357 120.063 119.600 0.176 0.000 2.414 2 M HA 0.220 4.697 4.480 -0.005 0.000 0.251 2 M C 0.007 176.371 176.300 0.107 0.000 1.116 2 M CA 0.118 55.511 55.300 0.155 0.000 1.056 2 M CB 1.146 33.847 32.600 0.167 0.000 1.388 2 M HN -0.208 nan 8.290 nan 0.000 0.487 3 V N 2.552 122.525 119.914 0.100 0.000 2.540 3 V HA -0.082 4.035 4.120 -0.005 0.000 0.297 3 V C 0.434 176.535 176.094 0.012 0.000 1.024 3 V CA 0.990 63.325 62.300 0.058 0.000 1.105 3 V CB 0.430 32.284 31.823 0.052 0.000 0.938 3 V HN 0.600 nan 8.190 nan 0.000 0.482 4 D N 3.408 123.809 120.400 0.003 0.000 3.091 4 D HA -0.177 4.460 4.640 -0.005 0.000 0.216 4 D C 0.974 177.244 176.300 -0.049 0.000 1.129 4 D CA 1.067 55.054 54.000 -0.023 0.000 0.913 4 D CB -0.940 39.839 40.800 -0.035 0.000 1.101 4 D HN 0.834 nan 8.370 nan 0.000 0.426 5 N N 0.164 118.848 118.700 -0.025 0.000 2.461 5 N HA 0.010 4.747 4.740 -0.005 0.000 0.188 5 N C 0.461 175.966 175.510 -0.008 0.000 1.134 5 N CA 0.299 53.335 53.050 -0.023 0.000 0.878 5 N CB -0.053 38.472 38.487 0.063 0.000 0.972 5 N HN 0.421 nan 8.380 nan 0.000 0.456 6 L N 0.343 121.552 121.223 -0.023 0.000 2.325 6 L HA 0.531 4.868 4.340 -0.005 0.000 0.278 6 L C 0.449 177.257 176.870 -0.103 0.000 1.023 6 L CA -0.797 54.018 54.840 -0.042 0.000 0.811 6 L CB 1.420 43.489 42.059 0.016 0.000 1.249 6 L HN -0.031 nan 8.230 nan 0.000 0.431 7 R N 0.995 121.279 120.500 -0.359 0.000 2.885 7 R HA 0.881 5.218 4.340 -0.005 0.000 0.260 7 R C -0.647 175.191 176.300 -0.771 0.000 1.107 7 R CA -0.917 54.897 56.100 -0.475 0.000 0.978 7 R CB 2.142 32.167 30.300 -0.458 0.000 1.227 7 R HN 0.816 nan 8.270 nan 0.000 0.473 8 G N 0.431 108.946 108.800 -0.475 0.000 2.355 8 G HA2 0.211 4.168 3.960 -0.005 0.000 0.296 8 G HA3 0.211 4.168 3.960 -0.005 0.000 0.296 8 G C -1.666 173.178 174.900 -0.094 0.000 1.507 8 G CA -0.759 44.181 45.100 -0.268 0.000 0.823 8 G HN 0.139 nan 8.290 nan 0.000 0.569 9 K N 0.843 121.258 120.400 0.025 0.000 2.159 9 K HA 0.529 4.846 4.320 -0.005 0.000 0.266 9 K C 0.540 177.105 176.600 -0.058 0.000 0.975 9 K CA -0.497 55.790 56.287 -0.001 0.000 0.865 9 K CB 1.821 34.349 32.500 0.046 0.000 1.087 9 K HN 0.549 nan 8.250 nan 0.000 0.446 10 S N 0.848 116.511 115.700 -0.062 0.000 2.599 10 S HA 0.041 4.508 4.470 -0.005 0.000 0.303 10 S C 1.279 175.868 174.600 -0.018 0.000 1.267 10 S CA 1.640 59.809 58.200 -0.051 0.000 1.055 10 S CB -0.278 62.914 63.200 -0.013 0.000 0.790 10 S HN 0.867 nan 8.310 nan 0.000 0.500 11 G N 3.836 112.632 108.800 -0.007 0.000 2.184 11 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.264 11 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.264 11 G C 0.375 175.305 174.900 0.051 0.000 0.975 11 G CA 0.765 45.881 45.100 0.026 0.000 0.642 11 G HN 0.752 nan 8.290 nan 0.000 0.536 12 Q N -0.331 119.504 119.800 0.057 0.000 2.135 12 Q HA 0.481 4.818 4.340 -0.005 0.000 0.222 12 Q C 0.981 177.120 176.000 0.233 0.000 0.808 12 Q CA 0.228 56.132 55.803 0.168 0.000 1.049 12 Q CB 1.375 30.218 28.738 0.176 0.000 1.168 12 Q HN 1.671 nan 8.270 nan 0.000 0.483 13 G N 0.684 109.522 108.800 0.063 0.000 2.758 13 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.686 13 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.686 13 G C -1.183 173.686 174.900 -0.053 0.000 1.389 13 G CA -0.936 44.183 45.100 0.032 0.000 0.845 13 G HN 0.157 nan 8.290 nan 0.000 0.572 14 Y N 0.032 120.315 120.300 -0.027 0.000 2.334 14 Y HA 0.653 5.201 4.550 -0.004 0.000 0.328 14 Y C 0.766 176.621 175.900 -0.076 0.000 1.130 14 Y CA -0.151 57.895 58.100 -0.091 0.000 1.163 14 Y CB 1.516 39.915 38.460 -0.102 0.000 1.207 14 Y HN 0.774 nan 8.280 nan 0.000 0.471 15 Y N -0.067 120.293 120.300 0.100 0.000 2.536 15 Y HA 0.808 5.355 4.550 -0.005 0.000 0.347 15 Y C -1.403 174.532 175.900 0.058 0.000 1.000 15 Y CA -1.748 56.371 58.100 0.031 0.000 1.051 15 Y CB 0.794 39.306 38.460 0.085 0.000 1.259 15 Y HN 0.444 nan 8.280 nan 0.000 0.468 16 V N 1.879 121.915 119.914 0.204 0.000 2.815 16 V HA 0.407 4.525 4.120 -0.005 0.000 0.314 16 V C -0.710 175.502 176.094 0.197 0.000 1.064 16 V CA -0.907 61.478 62.300 0.141 0.000 0.952 16 V CB 1.808 33.650 31.823 0.032 0.000 1.020 16 V HN 0.984 nan 8.190 nan 0.000 0.439 17 E N 5.031 125.344 120.200 0.188 0.000 2.259 17 E HA 0.509 4.856 4.350 -0.005 0.000 0.281 17 E C -0.814 175.827 176.600 0.068 0.000 1.027 17 E CA -0.314 56.180 56.400 0.157 0.000 0.838 17 E CB 0.949 30.763 29.700 0.189 0.000 1.066 17 E HN 0.679 nan 8.360 nan 0.000 0.401 18 M N 2.048 121.673 119.600 0.041 0.000 2.719 18 M HA 0.397 4.874 4.480 -0.005 0.000 0.291 18 M C -0.496 175.808 176.300 0.008 0.000 1.264 18 M CA -1.000 54.297 55.300 -0.005 0.000 0.811 18 M CB 2.426 35.000 32.600 -0.043 0.000 1.756 18 M HN 0.571 nan 8.290 nan 0.000 0.464 19 T N -0.749 113.804 114.554 -0.003 0.000 2.900 19 T HA 0.823 5.170 4.350 -0.005 0.000 0.295 19 T C -1.215 173.481 174.700 -0.007 0.000 1.044 19 T CA -0.688 61.410 62.100 -0.003 0.000 0.995 19 T CB 1.538 70.403 68.868 -0.005 0.000 1.072 19 T HN 0.461 nan 8.240 nan 0.000 0.473 20 V N 1.733 121.618 119.914 -0.049 0.000 2.789 20 V HA 0.916 5.033 4.120 -0.005 0.000 0.311 20 V C 0.992 177.067 176.094 -0.032 0.000 1.073 20 V CA 0.157 62.384 62.300 -0.121 0.000 0.921 20 V CB 0.800 32.333 31.823 -0.484 0.000 1.009 20 V HN 1.731 nan 8.190 nan 0.000 0.426 21 G N 3.655 112.483 108.800 0.047 0.000 2.796 21 G HA2 0.000 3.957 3.960 -0.005 0.000 0.571 21 G HA3 0.000 3.957 3.960 -0.005 0.000 0.571 21 G C -0.438 174.522 174.900 0.100 0.000 1.370 21 G CA -0.265 44.924 45.100 0.149 0.000 0.856 21 G HN 1.256 nan 8.290 nan 0.000 0.538 22 S N 2.046 117.809 115.700 0.105 0.000 2.672 22 S HA 0.709 5.176 4.470 -0.005 0.000 0.291 22 S C -2.343 172.294 174.600 0.063 0.000 1.145 22 S CA -0.680 57.562 58.200 0.070 0.000 1.013 22 S CB 2.807 66.044 63.200 0.062 0.000 1.017 22 S HN 0.829 nan 8.310 nan 0.000 0.487 23 P HA 0.243 nan 4.420 nan 0.000 0.270 23 P C -2.791 174.533 177.300 0.040 0.000 1.223 23 P CA -1.431 61.690 63.100 0.035 0.000 0.785 23 P CB -0.787 30.926 31.700 0.022 0.000 0.923 24 P HA 0.048 nan 4.420 nan 0.000 0.265 24 P C -0.648 176.665 177.300 0.022 0.000 1.193 24 P CA 0.568 63.683 63.100 0.025 0.000 0.765 24 P CB 0.375 32.081 31.700 0.011 0.000 0.823 25 Q N 1.192 121.007 119.800 0.025 0.000 2.333 25 Q HA 0.335 4.672 4.340 -0.005 0.000 0.265 25 Q C -0.260 175.744 176.000 0.006 0.000 0.989 25 Q CA -0.580 55.235 55.803 0.020 0.000 0.842 25 Q CB 1.329 30.100 28.738 0.056 0.000 1.262 25 Q HN 0.342 nan 8.270 nan 0.000 0.451 26 T N 3.548 118.104 114.554 0.004 0.000 2.884 26 T HA 0.488 4.835 4.350 -0.005 0.000 0.298 26 T C -0.155 174.554 174.700 0.015 0.000 0.998 26 T CA -0.101 62.005 62.100 0.010 0.000 1.124 26 T CB 0.272 69.148 68.868 0.014 0.000 0.931 26 T HN 0.342 nan 8.240 nan 0.000 0.531 27 L N 2.822 124.062 121.223 0.028 0.000 2.465 27 L HA 0.463 4.800 4.340 -0.005 0.000 0.257 27 L C -0.623 176.285 176.870 0.063 0.000 0.988 27 L CA -1.276 53.586 54.840 0.037 0.000 0.827 27 L CB 2.148 44.226 42.059 0.032 0.000 1.397 27 L HN 0.434 nan 8.230 nan 0.000 0.410 28 N N 2.691 121.422 118.700 0.052 0.000 2.426 28 N HA 0.460 5.197 4.740 -0.005 0.000 0.257 28 N C -0.988 174.596 175.510 0.123 0.000 1.002 28 N CA -0.339 52.753 53.050 0.071 0.000 0.942 28 N CB 1.572 39.949 38.487 -0.184 0.000 1.112 28 N HN 0.297 nan 8.380 nan 0.000 0.499 29 I N 2.667 123.331 120.570 0.157 0.000 2.362 29 I HA 0.260 4.427 4.170 -0.005 0.000 0.289 29 I C 0.423 176.552 176.117 0.021 0.000 0.994 29 I CA -0.945 60.413 61.300 0.097 0.000 1.158 29 I CB 1.257 39.311 38.000 0.090 0.000 1.315 29 I HN 0.305 nan 8.210 nan 0.000 0.451 30 L N 7.453 128.541 121.223 -0.226 0.000 2.490 30 L HA 0.126 4.463 4.340 -0.005 0.000 0.274 30 L C -0.196 176.518 176.870 -0.259 0.000 1.201 30 L CA 0.241 54.831 54.840 -0.417 0.000 0.869 30 L CB 0.706 42.100 42.059 -1.108 0.000 1.123 30 L HN 0.345 nan 8.230 nan 0.000 0.484 31 V N 4.951 124.763 119.914 -0.171 0.000 2.339 31 V HA 0.224 4.342 4.120 -0.005 0.000 0.261 31 V C -0.368 175.623 176.094 -0.171 0.000 1.058 31 V CA -0.302 61.892 62.300 -0.178 0.000 0.897 31 V CB 0.713 32.446 31.823 -0.151 0.000 1.052 31 V HN 0.697 nan 8.190 nan 0.000 0.480 32 D N 3.536 123.826 120.400 -0.182 0.000 2.461 32 D HA 0.206 4.843 4.640 -0.005 0.000 0.240 32 D C 1.138 177.391 176.300 -0.079 0.000 1.094 32 D CA -0.279 53.649 54.000 -0.121 0.000 0.868 32 D CB 1.832 42.553 40.800 -0.131 0.000 1.062 32 D HN 0.572 nan 8.370 nan 0.000 0.530 33 T N -0.119 114.414 114.554 -0.035 0.000 3.169 33 T HA 0.189 4.536 4.350 -0.005 0.000 0.250 33 T C 1.390 176.226 174.700 0.227 0.000 1.111 33 T CA 0.179 62.332 62.100 0.089 0.000 1.010 33 T CB 0.212 69.065 68.868 -0.025 0.000 0.984 33 T HN 0.269 nan 8.240 nan 0.000 0.537 34 G N 0.780 109.664 108.800 0.141 0.000 3.126 34 G HA2 0.411 4.368 3.960 -0.005 0.000 0.224 34 G HA3 0.411 4.368 3.960 -0.005 0.000 0.224 34 G C 0.381 175.372 174.900 0.151 0.000 1.142 34 G CA 0.170 45.390 45.100 0.199 0.000 0.759 34 G HN 0.751 nan 8.290 nan 0.000 0.550 35 S N -1.683 114.048 115.700 0.052 0.000 2.697 35 S HA 0.671 5.138 4.470 -0.005 0.000 0.289 35 S C -0.030 174.559 174.600 -0.017 0.000 1.149 35 S CA -0.258 57.949 58.200 0.012 0.000 0.850 35 S CB 1.939 65.159 63.200 0.033 0.000 1.151 35 S HN -0.084 nan 8.310 nan 0.000 0.491 36 S N 0.278 115.980 115.700 0.003 0.000 2.900 36 S HA 0.375 4.842 4.470 -0.005 0.000 0.253 36 S C -0.586 174.064 174.600 0.084 0.000 1.029 36 S CA -0.489 57.723 58.200 0.019 0.000 1.096 36 S CB -0.394 62.806 63.200 0.001 0.000 1.067 36 S HN 0.702 nan 8.310 nan 0.000 0.610 37 N N 1.152 119.915 118.700 0.105 0.000 2.443 37 N HA 0.443 5.181 4.740 -0.005 0.000 0.295 37 N C -1.262 174.354 175.510 0.176 0.000 1.076 37 N CA -0.445 52.697 53.050 0.154 0.000 0.919 37 N CB 1.012 39.614 38.487 0.191 0.000 1.176 37 N HN 0.270 nan 8.380 nan 0.000 0.487 38 F N 2.012 121.972 119.950 0.016 0.000 2.335 38 F HA 0.603 5.127 4.527 -0.004 0.000 0.365 38 F C -0.410 175.356 175.800 -0.057 0.000 1.122 38 F CA -0.744 57.227 58.000 -0.047 0.000 1.151 38 F CB 0.163 39.154 39.000 -0.015 0.000 1.282 38 F HN 0.433 nan 8.300 nan 0.000 0.513 39 A N 5.911 128.567 122.820 -0.273 0.000 2.355 39 A HA 0.754 5.071 4.320 -0.005 0.000 0.317 39 A C -1.273 176.060 177.584 -0.419 0.000 1.094 39 A CA -0.541 51.231 52.037 -0.441 0.000 0.764 39 A CB 1.656 20.233 19.000 -0.705 0.000 1.230 39 A HN 0.892 nan 8.150 nan 0.000 0.448 40 V N 0.044 119.761 119.914 -0.329 0.000 2.808 40 V HA 0.859 4.976 4.120 -0.005 0.000 0.308 40 V C 0.271 176.398 176.094 0.055 0.000 1.099 40 V CA -0.142 62.079 62.300 -0.131 0.000 0.920 40 V CB 1.189 32.869 31.823 -0.237 0.000 1.014 40 V HN 1.718 nan 8.190 nan 0.000 0.425 41 G N 2.875 111.781 108.800 0.177 0.000 2.150 41 G HA2 0.476 4.434 3.960 -0.005 0.000 0.250 41 G HA3 0.476 4.434 3.960 -0.005 0.000 0.250 41 G C 0.565 175.560 174.900 0.158 0.000 1.179 41 G CA 0.268 45.460 45.100 0.154 0.000 0.934 41 G HN 2.093 nan 8.290 nan 0.000 0.453 42 A N 1.790 124.679 122.820 0.114 0.000 2.643 42 A HA 0.799 5.116 4.320 -0.005 0.000 0.295 42 A C 0.614 178.171 177.584 -0.044 0.000 1.065 42 A CA 0.621 52.724 52.037 0.111 0.000 0.986 42 A CB 0.094 19.118 19.000 0.039 0.000 1.212 42 A HN 2.013 nan 8.150 nan 0.000 0.516 43 A N -0.197 122.423 122.820 -0.332 0.000 2.605 43 A HA 0.729 5.047 4.320 -0.005 0.000 0.294 43 A C -3.382 173.580 177.584 -1.036 0.000 1.062 43 A CA -1.218 50.409 52.037 -0.683 0.000 0.682 43 A CB 0.501 19.341 19.000 -0.267 0.000 1.278 43 A HN 0.017 nan 8.150 nan 0.000 0.410 44 P HA 0.295 nan 4.420 nan 0.000 0.266 44 P C -0.805 176.347 177.300 -0.247 0.000 1.195 44 P CA 0.760 63.502 63.100 -0.597 0.000 0.768 44 P CB 0.199 31.721 31.700 -0.297 0.000 0.838 45 H N 3.206 122.120 119.070 -0.260 0.000 3.085 45 H HA 0.209 4.763 4.556 -0.005 0.000 0.356 45 H C -2.337 172.875 175.328 -0.194 0.000 1.178 45 H CA -1.772 54.146 56.048 -0.216 0.000 1.214 45 H CB 1.846 31.481 29.762 -0.212 0.000 1.881 45 H HN 0.116 nan 8.280 nan 0.000 0.538 46 P HA -0.024 nan 4.420 nan 0.000 0.218 46 P C 1.092 178.530 177.300 0.230 0.000 1.149 46 P CA 1.221 64.279 63.100 -0.070 0.000 0.817 46 P CB 0.006 31.520 31.700 -0.311 0.000 0.785 47 F N -1.505 118.625 119.950 0.300 0.000 2.773 47 F HA 0.152 4.676 4.527 -0.005 0.000 0.304 47 F C 0.868 176.431 175.800 -0.393 0.000 1.129 47 F CA -0.525 57.431 58.000 -0.073 0.000 1.378 47 F CB 0.076 39.043 39.000 -0.056 0.000 1.095 47 F HN -0.194 nan 8.300 nan 0.000 0.565 48 L N -0.035 121.086 121.223 -0.170 0.000 2.287 48 L HA 0.254 4.591 4.340 -0.005 0.000 0.287 48 L C 0.757 177.518 176.870 -0.181 0.000 1.022 48 L CA -0.480 54.152 54.840 -0.346 0.000 0.814 48 L CB 1.301 43.146 42.059 -0.355 0.000 1.217 48 L HN 0.144 nan 8.230 nan 0.000 0.420 49 H N 2.650 121.674 119.070 -0.078 0.000 2.462 49 H HA 0.032 4.585 4.556 -0.005 0.000 0.292 49 H C 0.247 175.566 175.328 -0.016 0.000 1.049 49 H CA 0.529 56.553 56.048 -0.040 0.000 1.334 49 H CB 0.283 30.007 29.762 -0.064 0.000 1.404 49 H HN 0.501 nan 8.280 nan 0.000 0.544 50 R N -0.810 119.740 120.500 0.083 0.000 2.728 50 R HA 0.341 4.679 4.340 -0.005 0.000 0.274 50 R C -1.927 174.428 176.300 0.090 0.000 1.030 50 R CA -1.102 55.020 56.100 0.037 0.000 0.876 50 R CB 1.387 31.676 30.300 -0.019 0.000 1.259 50 R HN 0.115 nan 8.270 nan 0.000 0.468 51 Y N -2.135 118.147 120.300 -0.031 0.000 2.638 51 Y HA 0.521 5.068 4.550 -0.005 0.000 0.335 51 Y C -1.613 174.321 175.900 0.056 0.000 1.155 51 Y CA -1.675 56.413 58.100 -0.020 0.000 1.046 51 Y CB 0.805 39.231 38.460 -0.057 0.000 1.303 51 Y HN 0.609 nan 8.280 nan 0.000 0.460 52 Y N 2.991 123.340 120.300 0.082 0.000 2.436 52 Y HA 0.355 4.902 4.550 -0.005 0.000 0.336 52 Y C -0.697 175.219 175.900 0.027 0.000 1.049 52 Y CA -0.935 57.163 58.100 -0.003 0.000 1.294 52 Y CB 0.880 39.331 38.460 -0.016 0.000 1.179 52 Y HN 0.695 nan 8.280 nan 0.000 0.520 53 Q N 7.331 127.034 119.800 -0.161 0.000 2.462 53 Q HA 0.308 4.645 4.340 -0.005 0.000 0.247 53 Q C 0.775 176.493 176.000 -0.470 0.000 1.044 53 Q CA -0.512 55.122 55.803 -0.282 0.000 0.803 53 Q CB 1.250 29.880 28.738 -0.181 0.000 1.190 53 Q HN 0.805 nan 8.270 nan 0.000 0.507 54 R N 1.279 121.300 120.500 -0.798 0.000 2.096 54 R HA -0.193 4.144 4.340 -0.005 0.000 0.235 54 R C 2.145 178.183 176.300 -0.438 0.000 1.127 54 R CA 1.473 57.028 56.100 -0.908 0.000 0.968 54 R CB 0.050 29.451 30.300 -1.500 0.000 0.861 54 R HN 0.611 nan 8.270 nan 0.000 0.440 55 Q N 1.107 120.727 119.800 -0.299 0.000 2.364 55 Q HA -0.142 4.195 4.340 -0.005 0.000 0.209 55 Q C 1.347 177.307 176.000 -0.066 0.000 0.977 55 Q CA 1.448 57.170 55.803 -0.134 0.000 0.885 55 Q CB -0.027 28.653 28.738 -0.097 0.000 0.941 55 Q HN 0.443 nan 8.270 nan 0.000 0.464 56 L N 0.773 121.952 121.223 -0.074 0.000 2.667 56 L HA 0.276 4.613 4.340 -0.005 0.000 0.232 56 L C 0.612 177.499 176.870 0.027 0.000 1.138 56 L CA -0.237 54.590 54.840 -0.021 0.000 0.921 56 L CB 0.521 42.561 42.059 -0.032 0.000 1.180 56 L HN -0.022 nan 8.230 nan 0.000 0.487 57 S N -0.517 115.216 115.700 0.055 0.000 2.498 57 S HA 0.182 4.650 4.470 -0.005 0.000 0.324 57 S C 1.225 175.910 174.600 0.140 0.000 1.071 57 S CA -0.534 57.745 58.200 0.131 0.000 1.113 57 S CB 1.219 64.566 63.200 0.245 0.000 0.976 57 S HN 0.330 nan 8.310 nan 0.000 0.462 58 S N 2.932 118.695 115.700 0.104 0.000 2.469 58 S HA -0.108 4.359 4.470 -0.005 0.000 0.238 58 S C 1.431 176.094 174.600 0.106 0.000 0.998 58 S CA 1.325 59.580 58.200 0.090 0.000 0.957 58 S CB -0.710 62.526 63.200 0.061 0.000 0.764 58 S HN 0.844 nan 8.310 nan 0.000 0.514 59 T N -2.494 112.139 114.554 0.131 0.000 3.105 59 T HA 0.248 4.595 4.350 -0.005 0.000 0.253 59 T C 0.149 174.944 174.700 0.158 0.000 1.047 59 T CA -0.687 61.483 62.100 0.118 0.000 0.944 59 T CB -0.646 68.281 68.868 0.098 0.000 1.016 59 T HN 0.423 nan 8.240 nan 0.000 0.544 60 Y N 2.920 123.279 120.300 0.098 0.000 2.411 60 Y HA 0.472 5.019 4.550 -0.005 0.000 0.333 60 Y C 0.108 176.056 175.900 0.080 0.000 1.186 60 Y CA -0.933 57.237 58.100 0.117 0.000 1.381 60 Y CB 0.499 39.023 38.460 0.106 0.000 1.273 60 Y HN 0.051 nan 8.280 nan 0.000 0.546 61 R N 4.373 124.353 120.500 -0.867 0.000 2.538 61 R HA 0.167 4.504 4.340 -0.005 0.000 0.292 61 R C -1.744 174.007 176.300 -0.915 0.000 1.008 61 R CA -1.035 54.645 56.100 -0.701 0.000 0.896 61 R CB 1.343 31.480 30.300 -0.270 0.000 1.187 61 R HN 0.637 nan 8.270 nan 0.000 0.440 62 D N 3.199 123.234 120.400 -0.608 0.000 2.317 62 D HA 0.090 4.727 4.640 -0.005 0.000 0.252 62 D C 0.702 176.941 176.300 -0.102 0.000 1.174 62 D CA -0.129 53.725 54.000 -0.244 0.000 0.866 62 D CB 1.231 42.042 40.800 0.019 0.000 1.127 62 D HN 0.485 nan 8.370 nan 0.000 0.467 63 L N 3.665 124.867 121.223 -0.036 0.000 2.599 63 L HA 0.147 4.484 4.340 -0.005 0.000 0.230 63 L C 1.055 177.937 176.870 0.021 0.000 1.141 63 L CA -0.020 54.819 54.840 -0.002 0.000 0.877 63 L CB -0.162 41.912 42.059 0.025 0.000 1.009 63 L HN 0.458 nan 8.230 nan 0.000 0.447 64 R N 0.899 121.420 120.500 0.035 0.000 3.333 64 R HA -0.208 4.129 4.340 -0.005 0.000 0.256 64 R C -0.081 176.243 176.300 0.040 0.000 1.010 64 R CA 0.708 56.832 56.100 0.040 0.000 0.680 64 R CB -1.489 28.826 30.300 0.025 0.000 1.102 64 R HN 0.292 nan 8.270 nan 0.000 0.440 65 K N -0.538 119.893 120.400 0.052 0.000 2.542 65 K HA 0.502 4.819 4.320 -0.005 0.000 0.259 65 K C -0.447 176.190 176.600 0.062 0.000 0.932 65 K CA -0.158 56.158 56.287 0.049 0.000 0.820 65 K CB 1.923 34.449 32.500 0.044 0.000 1.345 65 K HN 0.143 nan 8.250 nan 0.000 0.432 66 G N 1.170 110.000 108.800 0.050 0.000 2.434 66 G HA2 0.605 4.562 3.960 -0.005 0.000 0.330 66 G HA3 0.605 4.562 3.960 -0.005 0.000 0.330 66 G C -1.473 173.455 174.900 0.046 0.000 1.155 66 G CA -0.597 44.537 45.100 0.057 0.000 0.917 66 G HN 0.393 nan 8.290 nan 0.000 0.493 67 V N 1.001 120.941 119.914 0.042 0.000 2.709 67 V HA 0.687 4.804 4.120 -0.005 0.000 0.308 67 V C -1.912 174.106 176.094 -0.126 0.000 1.062 67 V CA -0.952 61.329 62.300 -0.031 0.000 0.901 67 V CB 1.839 33.650 31.823 -0.020 0.000 1.003 67 V HN 0.740 nan 8.190 nan 0.000 0.425 68 Y N 5.376 125.486 120.300 -0.318 0.000 2.326 68 Y HA 0.724 5.271 4.550 -0.005 0.000 0.329 68 Y C -0.908 174.683 175.900 -0.515 0.000 0.973 68 Y CA -0.648 57.219 58.100 -0.388 0.000 1.162 68 Y CB 1.971 40.304 38.460 -0.212 0.000 1.147 68 Y HN 0.410 nan 8.280 nan 0.000 0.456 69 V N 8.970 128.147 119.914 -1.229 0.000 2.325 69 V HA 0.388 4.505 4.120 -0.005 0.000 0.280 69 V C -2.460 173.118 176.094 -0.861 0.000 1.016 69 V CA -2.015 59.657 62.300 -1.046 0.000 0.818 69 V CB 1.162 32.124 31.823 -1.434 0.000 1.019 69 V HN 0.673 nan 8.190 nan 0.000 0.434 70 P HA 0.250 nan 4.420 nan 0.000 0.276 70 P C -1.188 176.111 177.300 -0.000 0.000 1.235 70 P CA 0.016 62.955 63.100 -0.269 0.000 0.772 70 P CB 0.174 31.813 31.700 -0.103 0.000 0.871 71 Y N 2.308 122.573 120.300 -0.058 0.000 2.317 71 Y HA 0.305 4.852 4.550 -0.005 0.000 0.329 71 Y C 0.664 176.618 175.900 0.090 0.000 1.101 71 Y CA -0.325 57.816 58.100 0.069 0.000 1.228 71 Y CB 0.990 39.582 38.460 0.220 0.000 1.123 71 Y HN 0.514 nan 8.280 nan 0.000 0.457 72 T N 3.563 117.907 114.554 -0.350 0.000 6.974 72 T HA -0.332 4.015 4.350 -0.005 0.000 0.287 72 T C 0.661 175.224 174.700 -0.228 0.000 2.146 72 T CA 2.923 64.753 62.100 -0.450 0.000 3.451 72 T CB -1.221 67.054 68.868 -0.989 0.000 1.630 72 T HN 1.197 nan 8.240 nan 0.000 1.173 73 Q N -3.504 116.222 119.800 -0.123 0.000 7.298 73 Q HA -0.101 4.236 4.340 -0.005 0.000 0.342 73 Q C 0.716 176.712 176.000 -0.007 0.000 0.921 73 Q CA 1.071 56.844 55.803 -0.049 0.000 0.653 73 Q CB -1.546 27.161 28.738 -0.052 0.000 0.309 73 Q HN 0.843 nan 8.270 nan 0.000 0.960 74 G N 1.392 110.194 108.800 0.003 0.000 2.849 74 G HA2 0.698 4.655 3.960 -0.005 0.000 0.174 74 G HA3 0.698 4.655 3.960 -0.005 0.000 0.174 74 G C -0.628 174.324 174.900 0.087 0.000 1.370 74 G CA 0.103 45.259 45.100 0.093 0.000 1.040 74 G HN 0.579 nan 8.290 nan 0.000 0.582 75 K N -1.897 118.581 120.400 0.130 0.000 2.894 75 K HA 0.238 4.556 4.320 -0.005 0.000 0.293 75 K C -1.800 174.743 176.600 -0.095 0.000 1.091 75 K CA -1.014 55.229 56.287 -0.073 0.000 0.865 75 K CB 0.472 32.807 32.500 -0.274 0.000 1.441 75 K HN 0.941 nan 8.250 nan 0.000 0.361 76 W N 1.343 122.371 121.300 -0.454 0.000 2.915 76 W HA 0.722 5.380 4.660 -0.005 0.000 0.337 76 W C -1.545 174.754 176.519 -0.367 0.000 1.102 76 W CA -0.491 56.551 57.345 -0.505 0.000 1.224 76 W CB 1.528 30.390 29.460 -0.995 0.000 1.416 76 W HN 0.838 nan 8.180 nan 0.000 0.503 77 E N 1.055 121.266 120.200 0.019 0.000 2.238 77 E HA 0.684 5.031 4.350 -0.005 0.000 0.267 77 E C -0.491 176.249 176.600 0.233 0.000 0.887 77 E CA -0.601 55.808 56.400 0.015 0.000 0.769 77 E CB 2.527 32.306 29.700 0.132 0.000 1.187 77 E HN 0.761 nan 8.360 nan 0.000 0.416 78 G N 1.659 110.588 108.800 0.214 0.000 2.687 78 G HA2 0.378 4.335 3.960 -0.005 0.000 0.291 78 G HA3 0.378 4.335 3.960 -0.005 0.000 0.291 78 G C -1.546 173.461 174.900 0.178 0.000 1.420 78 G CA -0.597 44.664 45.100 0.268 0.000 0.796 78 G HN 0.417 nan 8.290 nan 0.000 0.485 79 E N 0.042 120.341 120.200 0.166 0.000 2.158 79 E HA 0.553 4.900 4.350 -0.005 0.000 0.271 79 E C -0.347 176.359 176.600 0.177 0.000 0.911 79 E CA -0.616 55.871 56.400 0.146 0.000 0.767 79 E CB 1.159 30.934 29.700 0.126 0.000 1.120 79 E HN 0.390 nan 8.360 nan 0.000 0.405 80 L N 3.526 124.843 121.223 0.156 0.000 2.417 80 L HA 0.723 5.060 4.340 -0.005 0.000 0.268 80 L C 0.818 177.783 176.870 0.158 0.000 1.158 80 L CA 0.234 55.167 54.840 0.155 0.000 0.819 80 L CB 0.942 43.073 42.059 0.120 0.000 1.112 80 L HN 0.783 nan 8.230 nan 0.000 0.458 81 G N 0.368 109.265 108.800 0.162 0.000 2.441 81 G HA2 0.505 4.462 3.960 -0.005 0.000 0.294 81 G HA3 0.505 4.462 3.960 -0.005 0.000 0.294 81 G C -1.194 173.773 174.900 0.112 0.000 1.393 81 G CA -0.086 45.075 45.100 0.102 0.000 0.796 81 G HN 0.616 nan 8.290 nan 0.000 0.494 82 T N -2.052 112.512 114.554 0.017 0.000 2.907 82 T HA 0.824 5.172 4.350 -0.005 0.000 0.290 82 T C -1.252 173.521 174.700 0.123 0.000 1.066 82 T CA -0.544 61.605 62.100 0.081 0.000 1.012 82 T CB 2.901 71.789 68.868 0.033 0.000 1.184 82 T HN 0.789 nan 8.240 nan 0.000 0.522 83 D N -0.626 119.867 120.400 0.156 0.000 2.764 83 D HA 0.251 4.888 4.640 -0.005 0.000 0.293 83 D C -1.210 175.170 176.300 0.132 0.000 1.287 83 D CA -0.636 53.468 54.000 0.175 0.000 0.768 83 D CB 1.391 42.361 40.800 0.284 0.000 1.288 83 D HN 0.694 nan 8.370 nan 0.000 0.426 84 L N 1.092 122.381 121.223 0.110 0.000 2.331 84 L HA 0.505 4.842 4.340 -0.005 0.000 0.278 84 L C -0.108 176.815 176.870 0.088 0.000 1.106 84 L CA -0.533 54.357 54.840 0.083 0.000 0.824 84 L CB 1.115 43.210 42.059 0.061 0.000 1.142 84 L HN 0.101 nan 8.230 nan 0.000 0.443 85 V N 2.114 122.090 119.914 0.104 0.000 2.735 85 V HA 0.647 4.764 4.120 -0.005 0.000 0.310 85 V C -0.156 175.988 176.094 0.083 0.000 1.061 85 V CA -0.457 61.910 62.300 0.112 0.000 0.913 85 V CB 2.074 34.014 31.823 0.195 0.000 1.005 85 V HN 0.923 nan 8.190 nan 0.000 0.428 86 S N 3.940 119.662 115.700 0.037 0.000 2.651 86 S HA 0.795 5.262 4.470 -0.005 0.000 0.279 86 S C -1.216 173.377 174.600 -0.012 0.000 1.148 86 S CA -0.761 57.453 58.200 0.022 0.000 0.837 86 S CB 2.058 65.263 63.200 0.008 0.000 1.138 86 S HN 0.512 nan 8.310 nan 0.000 0.478 87 I N 2.211 122.776 120.570 -0.009 0.000 2.495 87 I HA 0.339 4.506 4.170 -0.005 0.000 0.277 87 I C -2.014 174.078 176.117 -0.042 0.000 1.045 87 I CA -2.371 58.915 61.300 -0.024 0.000 1.135 87 I CB 2.058 40.056 38.000 -0.004 0.000 1.241 87 I HN 0.483 nan 8.210 nan 0.000 0.469 88 P HA -0.202 nan 4.420 nan 0.000 0.217 88 P C 0.496 177.608 177.300 -0.314 0.000 1.162 88 P CA 1.635 64.587 63.100 -0.248 0.000 0.901 88 P CB 0.040 31.521 31.700 -0.366 0.000 0.793 89 H N -1.056 118.036 119.070 0.036 0.000 2.540 89 H HA 0.528 5.081 4.556 -0.005 0.000 0.264 89 H C 1.006 176.364 175.328 0.049 0.000 1.427 89 H CA 0.087 56.162 56.048 0.044 0.000 1.103 89 H CB -0.298 29.490 29.762 0.043 0.000 1.572 89 H HN 0.133 nan 8.280 nan 0.000 0.511 90 G N 0.823 109.687 108.800 0.107 0.000 3.058 90 G HA2 0.365 4.322 3.960 -0.005 0.000 0.282 90 G HA3 0.365 4.322 3.960 -0.005 0.000 0.282 90 G C -2.698 172.260 174.900 0.097 0.000 1.248 90 G CA -1.278 43.882 45.100 0.099 0.000 0.822 90 G HN -0.016 nan 8.290 nan 0.000 0.579 91 P HA 0.138 nan 4.420 nan 0.000 0.270 91 P C -0.414 176.918 177.300 0.053 0.000 1.223 91 P CA -0.456 62.696 63.100 0.087 0.000 0.785 91 P CB 0.567 32.303 31.700 0.060 0.000 0.923 92 N N 1.050 119.780 118.700 0.050 0.000 3.259 92 N HA 0.152 4.889 4.740 -0.005 0.000 0.308 92 N C -0.785 174.732 175.510 0.010 0.000 1.334 92 N CA -0.028 53.039 53.050 0.028 0.000 1.202 92 N CB -0.700 37.805 38.487 0.030 0.000 1.485 92 N HN 0.185 nan 8.380 nan 0.000 0.549 93 V N -1.933 117.981 119.914 0.000 0.000 2.914 93 V HA 0.703 4.820 4.120 -0.005 0.000 0.314 93 V C 0.027 176.110 176.094 -0.018 0.000 1.084 93 V CA -0.675 61.612 62.300 -0.022 0.000 0.963 93 V CB 1.872 33.664 31.823 -0.052 0.000 1.025 93 V HN 0.017 nan 8.190 nan 0.000 0.432 94 T N 2.966 117.505 114.554 -0.025 0.000 2.841 94 T HA 0.722 5.069 4.350 -0.005 0.000 0.285 94 T C -0.442 174.240 174.700 -0.029 0.000 0.991 94 T CA -0.342 61.752 62.100 -0.011 0.000 0.966 94 T CB 1.312 70.178 68.868 -0.002 0.000 0.962 94 T HN 1.454 nan 8.240 nan 0.000 0.438 95 V N 1.503 121.405 119.914 -0.021 0.000 2.914 95 V HA 0.725 4.842 4.120 -0.005 0.000 0.314 95 V C -0.304 175.789 176.094 -0.003 0.000 1.084 95 V CA -1.575 60.691 62.300 -0.058 0.000 0.963 95 V CB 1.943 33.662 31.823 -0.173 0.000 1.025 95 V HN 0.821 nan 8.190 nan 0.000 0.432 96 R N 2.093 122.585 120.500 -0.014 0.000 2.267 96 R HA 0.748 5.086 4.340 -0.005 0.000 0.319 96 R C -0.237 176.083 176.300 0.033 0.000 1.067 96 R CA 0.502 56.618 56.100 0.026 0.000 0.936 96 R CB 0.746 31.053 30.300 0.012 0.000 1.006 96 R HN 1.268 nan 8.270 nan 0.000 0.452 97 A N 4.206 127.097 122.820 0.119 0.000 2.498 97 A HA 0.406 4.723 4.320 -0.005 0.000 0.298 97 A C -1.116 176.602 177.584 0.223 0.000 1.075 97 A CA -1.089 51.051 52.037 0.172 0.000 0.714 97 A CB 1.329 20.521 19.000 0.321 0.000 1.299 97 A HN 0.798 nan 8.150 nan 0.000 0.407 98 N N 0.639 119.465 118.700 0.210 0.000 2.492 98 N HA 0.303 5.040 4.740 -0.005 0.000 0.262 98 N C -0.856 174.819 175.510 0.276 0.000 1.202 98 N CA 0.707 53.879 53.050 0.203 0.000 0.926 98 N CB 0.594 39.179 38.487 0.165 0.000 1.078 98 N HN 0.519 nan 8.380 nan 0.000 0.454 99 I N 0.896 121.584 120.570 0.196 0.000 2.478 99 I HA 0.263 4.430 4.170 -0.005 0.000 0.287 99 I C -0.156 176.016 176.117 0.092 0.000 1.042 99 I CA -1.011 60.334 61.300 0.075 0.000 1.067 99 I CB 1.841 39.864 38.000 0.038 0.000 1.233 99 I HN 0.384 nan 8.210 nan 0.000 0.431 100 A N 5.441 128.277 122.820 0.026 0.000 2.437 100 A HA 0.657 4.974 4.320 -0.005 0.000 0.303 100 A C 0.548 178.163 177.584 0.051 0.000 1.324 100 A CA -0.361 51.741 52.037 0.107 0.000 0.983 100 A CB 0.004 19.116 19.000 0.187 0.000 1.142 100 A HN 0.808 nan 8.150 nan 0.000 0.541 101 A N 4.067 126.974 122.820 0.145 0.000 2.444 101 A HA 0.469 4.786 4.320 -0.005 0.000 0.287 101 A C 0.197 177.857 177.584 0.126 0.000 1.195 101 A CA -0.181 51.939 52.037 0.137 0.000 0.858 101 A CB -0.531 18.543 19.000 0.122 0.000 1.117 101 A HN 0.760 nan 8.150 nan 0.000 0.521 102 I N 3.696 124.317 120.570 0.086 0.000 2.421 102 I HA 0.072 4.240 4.170 -0.005 0.000 0.291 102 I C 1.416 177.613 176.117 0.134 0.000 1.089 102 I CA 0.238 61.618 61.300 0.133 0.000 1.354 102 I CB 0.924 38.947 38.000 0.039 0.000 1.413 102 I HN 0.819 nan 8.210 nan 0.000 0.513 103 T N 0.916 115.550 114.554 0.133 0.000 3.001 103 T HA 0.280 4.627 4.350 -0.005 0.000 0.251 103 T C 0.537 175.287 174.700 0.084 0.000 1.040 103 T CA -0.069 62.073 62.100 0.071 0.000 0.985 103 T CB 0.513 69.409 68.868 0.047 0.000 1.011 103 T HN 0.413 nan 8.240 nan 0.000 0.509 104 E N 1.345 121.626 120.200 0.135 0.000 2.335 104 E HA 0.525 4.872 4.350 -0.005 0.000 0.280 104 E C -1.507 175.188 176.600 0.158 0.000 0.918 104 E CA -0.294 56.186 56.400 0.133 0.000 0.765 104 E CB 2.508 32.268 29.700 0.101 0.000 1.218 104 E HN 0.420 nan 8.360 nan 0.000 0.425 105 S N 1.351 117.163 115.700 0.187 0.000 2.537 105 S HA 0.591 5.058 4.470 -0.005 0.000 0.271 105 S C -1.446 173.276 174.600 0.203 0.000 1.148 105 S CA -1.005 57.297 58.200 0.171 0.000 0.868 105 S CB 2.341 65.625 63.200 0.140 0.000 1.115 105 S HN 0.308 nan 8.310 nan 0.000 0.461 106 D N 0.789 121.294 120.400 0.175 0.000 2.593 106 D HA 0.437 5.074 4.640 -0.005 0.000 0.251 106 D C -0.784 175.646 176.300 0.217 0.000 1.140 106 D CA -0.383 53.720 54.000 0.171 0.000 0.855 106 D CB 0.888 41.755 40.800 0.112 0.000 1.267 106 D HN 0.682 nan 8.370 nan 0.000 0.532 107 K N 2.395 122.937 120.400 0.237 0.000 3.148 107 K HA -0.251 4.066 4.320 -0.005 0.000 0.267 107 K C -0.258 176.533 176.600 0.317 0.000 0.996 107 K CA 0.364 56.798 56.287 0.244 0.000 0.737 107 K CB -1.171 31.423 32.500 0.157 0.000 1.308 107 K HN 0.453 nan 8.250 nan 0.000 0.470 108 F N 0.020 120.051 119.950 0.135 0.000 2.515 108 F HA 0.285 4.809 4.527 -0.005 0.000 0.267 108 F C 0.559 176.332 175.800 -0.045 0.000 0.923 108 F CA -0.150 57.875 58.000 0.042 0.000 1.107 108 F CB 0.299 39.187 39.000 -0.187 0.000 1.175 108 F HN -0.030 nan 8.300 nan 0.000 0.742 109 F N 2.754 122.745 119.950 0.069 0.000 2.578 109 F HA 0.145 4.669 4.527 -0.005 0.000 0.376 109 F C 0.303 176.051 175.800 -0.087 0.000 1.085 109 F CA 0.062 57.923 58.000 -0.233 0.000 1.260 109 F CB -0.060 38.730 39.000 -0.351 0.000 1.095 109 F HN -0.157 nan 8.300 nan 0.000 0.573 110 I N 3.306 123.748 120.570 -0.213 0.000 2.519 110 I HA 0.015 4.182 4.170 -0.005 0.000 0.287 110 I C 0.509 176.283 176.117 -0.572 0.000 1.047 110 I CA -0.588 60.539 61.300 -0.289 0.000 1.381 110 I CB 0.474 38.302 38.000 -0.287 0.000 1.417 110 I HN 0.519 nan 8.210 nan 0.000 0.540 111 N N 4.505 122.628 118.700 -0.962 0.000 2.414 111 N HA -0.002 4.735 4.740 -0.005 0.000 0.268 111 N C 0.790 175.947 175.510 -0.588 0.000 1.286 111 N CA 1.190 53.465 53.050 -1.291 0.000 0.896 111 N CB 0.433 38.288 38.487 -1.053 0.000 1.093 111 N HN 0.863 nan 8.380 nan 0.000 0.480 112 G N 2.344 110.874 108.800 -0.450 0.000 2.221 112 G HA2 -0.316 3.642 3.960 -0.005 0.000 0.265 112 G HA3 -0.316 3.642 3.960 -0.005 0.000 0.265 112 G C 1.002 175.773 174.900 -0.215 0.000 1.041 112 G CA 0.801 45.763 45.100 -0.230 0.000 0.807 112 G HN 0.672 nan 8.290 nan 0.000 0.502 113 S N -0.103 115.372 115.700 -0.375 0.000 2.371 113 S HA -0.073 4.394 4.470 -0.005 0.000 0.224 113 S C 1.770 176.187 174.600 -0.305 0.000 1.029 113 S CA 1.736 59.685 58.200 -0.417 0.000 0.978 113 S CB -0.384 62.299 63.200 -0.862 0.000 0.833 113 S HN 1.312 nan 8.310 nan 0.000 0.466 114 N N -0.429 118.082 118.700 -0.316 0.000 2.984 114 N HA -0.121 4.616 4.740 -0.005 0.000 0.227 114 N C -0.417 174.847 175.510 -0.410 0.000 0.903 114 N CA 1.036 53.987 53.050 -0.166 0.000 0.995 114 N CB -1.511 36.950 38.487 -0.044 0.000 1.065 114 N HN 0.760 nan 8.380 nan 0.000 0.585 115 W N 0.604 121.657 121.300 -0.412 0.000 2.570 115 W HA 0.636 5.293 4.660 -0.005 0.000 0.337 115 W C 0.016 176.431 176.519 -0.172 0.000 1.067 115 W CA -0.465 56.657 57.345 -0.371 0.000 1.229 115 W CB 0.516 29.811 29.460 -0.274 0.000 1.355 115 W HN -0.099 nan 8.180 nan 0.000 0.555 116 E N 1.492 121.843 120.200 0.251 0.000 2.562 116 E HA 0.335 4.682 4.350 -0.005 0.000 0.214 116 E C 0.589 177.404 176.600 0.358 0.000 0.979 116 E CA 0.059 56.531 56.400 0.119 0.000 1.002 116 E CB 1.402 31.093 29.700 -0.016 0.000 1.048 116 E HN 0.653 nan 8.360 nan 0.000 0.488 117 G N -0.117 108.979 108.800 0.492 0.000 2.606 117 G HA2 0.646 4.603 3.960 -0.005 0.000 0.300 117 G HA3 0.646 4.603 3.960 -0.005 0.000 0.300 117 G C -1.594 173.341 174.900 0.059 0.000 1.360 117 G CA -0.778 44.480 45.100 0.262 0.000 0.783 117 G HN 0.007 nan 8.290 nan 0.000 0.484 118 I N 0.118 120.653 120.570 -0.059 0.000 2.569 118 I HA 0.344 4.512 4.170 -0.005 0.000 0.290 118 I C -1.248 174.873 176.117 0.007 0.000 1.088 118 I CA -0.740 60.464 61.300 -0.161 0.000 1.047 118 I CB 2.413 40.288 38.000 -0.209 0.000 1.237 118 I HN 0.314 nan 8.210 nan 0.000 0.421 119 L N 6.299 127.485 121.223 -0.061 0.000 2.287 119 L HA 0.576 4.913 4.340 -0.005 0.000 0.280 119 L C 0.396 177.198 176.870 -0.114 0.000 1.055 119 L CA -0.056 54.733 54.840 -0.084 0.000 0.863 119 L CB 0.625 42.515 42.059 -0.282 0.000 1.245 119 L HN 0.637 nan 8.230 nan 0.000 0.432 120 G N 4.944 113.726 108.800 -0.029 0.000 2.360 120 G HA2 0.361 4.318 3.960 -0.005 0.000 0.279 120 G HA3 0.361 4.318 3.960 -0.005 0.000 0.279 120 G C 0.473 175.346 174.900 -0.046 0.000 1.189 120 G CA -0.367 44.713 45.100 -0.032 0.000 0.941 120 G HN 0.731 nan 8.290 nan 0.000 0.445 121 L N 2.075 123.239 121.223 -0.099 0.000 2.640 121 L HA 0.259 4.597 4.340 -0.005 0.000 0.230 121 L C 1.979 178.818 176.870 -0.051 0.000 1.123 121 L CA -0.141 54.615 54.840 -0.139 0.000 0.900 121 L CB -0.043 41.742 42.059 -0.456 0.000 1.146 121 L HN 0.593 nan 8.230 nan 0.000 0.484 122 A N -0.528 122.240 122.820 -0.087 0.000 2.281 122 A HA 0.228 4.546 4.320 -0.005 0.000 0.271 122 A C -0.494 176.854 177.584 -0.393 0.000 1.196 122 A CA 0.068 51.890 52.037 -0.358 0.000 0.807 122 A CB -0.051 18.810 19.000 -0.232 0.000 1.138 122 A HN 0.119 nan 8.150 nan 0.000 0.506 123 Y N -1.673 118.498 120.300 -0.215 0.000 2.334 123 Y HA 0.400 4.947 4.550 -0.005 0.000 0.325 123 Y C 1.678 177.562 175.900 -0.027 0.000 1.308 123 Y CA 0.301 58.355 58.100 -0.076 0.000 1.389 123 Y CB 0.787 39.213 38.460 -0.056 0.000 1.328 123 Y HN 0.664 nan 8.280 nan 0.000 0.532 124 A N 0.273 123.213 122.820 0.200 0.000 2.019 124 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 124 A C 1.964 179.607 177.584 0.098 0.000 1.164 124 A CA 1.794 53.905 52.037 0.122 0.000 0.644 124 A CB -0.724 18.345 19.000 0.115 0.000 0.805 124 A HN 0.943 nan 8.150 nan 0.000 0.449 125 E N 0.130 120.400 120.200 0.118 0.000 2.209 125 E HA -0.181 4.166 4.350 -0.005 0.000 0.196 125 E C 1.444 178.096 176.600 0.087 0.000 0.993 125 E CA 1.453 57.913 56.400 0.100 0.000 0.819 125 E CB -0.221 29.553 29.700 0.124 0.000 0.745 125 E HN 0.851 nan 8.360 nan 0.000 0.477 126 I N -2.552 118.040 120.570 0.036 0.000 3.891 126 I HA 0.396 4.563 4.170 -0.005 0.000 0.331 126 I C 0.338 176.451 176.117 -0.005 0.000 1.406 126 I CA -0.610 60.667 61.300 -0.037 0.000 1.139 126 I CB 0.498 38.309 38.000 -0.313 0.000 1.056 126 I HN -0.130 nan 8.210 nan 0.000 0.399 127 A N 1.852 124.694 122.820 0.037 0.000 2.340 127 A HA 0.683 5.000 4.320 -0.005 0.000 0.268 127 A C 0.040 177.666 177.584 0.070 0.000 1.100 127 A CA -0.521 51.554 52.037 0.063 0.000 0.803 127 A CB 0.515 19.563 19.000 0.079 0.000 1.043 127 A HN 0.344 nan 8.150 nan 0.000 0.488 128 R N 1.775 122.328 120.500 0.089 0.000 2.474 128 R HA 0.386 4.723 4.340 -0.005 0.000 0.295 128 R C -2.338 174.009 176.300 0.080 0.000 0.980 128 R CA -2.439 53.700 56.100 0.065 0.000 0.934 128 R CB 0.350 30.671 30.300 0.035 0.000 1.101 128 R HN 0.410 nan 8.270 nan 0.000 0.469 129 P HA -0.050 nan 4.420 nan 0.000 0.225 129 P C -0.598 176.724 177.300 0.036 0.000 1.156 129 P CA 0.966 64.083 63.100 0.028 0.000 0.787 129 P CB 0.360 32.075 31.700 0.026 0.000 0.802 130 D N -3.353 117.075 120.400 0.047 0.000 2.713 130 D HA 0.043 4.680 4.640 -0.005 0.000 0.306 130 D C -0.300 176.031 176.300 0.052 0.000 1.299 130 D CA -0.665 53.362 54.000 0.045 0.000 0.823 130 D CB -0.369 40.453 40.800 0.037 0.000 1.353 130 D HN -0.271 nan 8.370 nan 0.000 0.447 131 D N -0.693 119.736 120.400 0.048 0.000 2.392 131 D HA -0.098 4.539 4.640 -0.005 0.000 0.228 131 D C 1.189 177.520 176.300 0.052 0.000 1.003 131 D CA 0.996 55.028 54.000 0.054 0.000 0.917 131 D CB -0.462 40.366 40.800 0.048 0.000 0.890 131 D HN 0.306 nan 8.370 nan 0.000 0.532 132 S N -0.745 114.984 115.700 0.047 0.000 2.558 132 S HA 0.024 4.491 4.470 -0.005 0.000 0.217 132 S C 0.782 175.414 174.600 0.053 0.000 0.975 132 S CA -0.610 57.616 58.200 0.044 0.000 0.912 132 S CB -0.381 62.840 63.200 0.036 0.000 0.776 132 S HN 0.206 nan 8.310 nan 0.000 0.526 133 L N 3.193 124.454 121.223 0.064 0.000 2.302 133 L HA 0.398 4.735 4.340 -0.005 0.000 0.285 133 L C 0.114 177.036 176.870 0.087 0.000 1.090 133 L CA -0.295 54.592 54.840 0.078 0.000 0.866 133 L CB 0.353 42.467 42.059 0.093 0.000 1.244 133 L HN 0.243 nan 8.230 nan 0.000 0.435 134 E N 6.444 126.691 120.200 0.078 0.000 2.493 134 E HA 0.055 4.402 4.350 -0.005 0.000 0.255 134 E C -2.079 174.580 176.600 0.098 0.000 0.999 134 E CA -1.378 55.067 56.400 0.076 0.000 0.934 134 E CB 0.540 30.270 29.700 0.050 0.000 0.940 134 E HN 0.425 nan 8.360 nan 0.000 0.473 135 P HA -0.098 nan 4.420 nan 0.000 0.269 135 P C -0.036 177.345 177.300 0.135 0.000 1.217 135 P CA 0.072 63.251 63.100 0.133 0.000 0.783 135 P CB 0.354 32.119 31.700 0.109 0.000 0.898 136 F N 2.060 122.020 119.950 0.017 0.000 2.102 136 F HA -0.193 4.331 4.527 -0.005 0.000 0.298 136 F C 1.991 177.753 175.800 -0.064 0.000 1.105 136 F CA 1.348 59.307 58.000 -0.068 0.000 1.239 136 F CB -0.670 38.186 39.000 -0.239 0.000 0.991 136 F HN 0.203 nan 8.300 nan 0.000 0.474 137 F N 1.428 121.317 119.950 -0.101 0.000 2.216 137 F HA -0.159 4.365 4.527 -0.005 0.000 0.300 137 F C 1.845 177.523 175.800 -0.204 0.000 1.085 137 F CA 1.993 59.872 58.000 -0.202 0.000 1.326 137 F CB -0.571 38.398 39.000 -0.052 0.000 1.027 137 F HN 0.018 nan 8.300 nan 0.000 0.497 138 D N -0.813 119.601 120.400 0.023 0.000 2.097 138 D HA -0.167 4.470 4.640 -0.005 0.000 0.195 138 D C 2.403 178.615 176.300 -0.147 0.000 0.989 138 D CA 1.749 55.751 54.000 0.004 0.000 0.827 138 D CB -0.318 40.520 40.800 0.064 0.000 0.966 138 D HN 0.141 nan 8.370 nan 0.000 0.456 139 S N 0.226 115.792 115.700 -0.223 0.000 2.368 139 S HA -0.130 4.338 4.470 -0.005 0.000 0.225 139 S C 1.810 176.173 174.600 -0.394 0.000 1.030 139 S CA 0.377 58.420 58.200 -0.262 0.000 0.999 139 S CB -0.323 62.733 63.200 -0.240 0.000 0.844 139 S HN 0.176 nan 8.310 nan 0.000 0.459 140 L N 2.021 122.844 121.223 -0.666 0.000 2.012 140 L HA -0.082 4.255 4.340 -0.005 0.000 0.210 140 L C 2.205 178.786 176.870 -0.481 0.000 1.073 140 L CA 1.669 56.088 54.840 -0.703 0.000 0.748 140 L CB -0.714 40.723 42.059 -1.036 0.000 0.891 140 L HN 0.136 nan 8.230 nan 0.000 0.431 141 V N -0.454 119.183 119.914 -0.461 0.000 2.343 141 V HA -0.293 3.824 4.120 -0.005 0.000 0.247 141 V C 2.595 178.596 176.094 -0.156 0.000 1.051 141 V CA 2.117 64.258 62.300 -0.264 0.000 1.036 141 V CB -0.630 31.110 31.823 -0.138 0.000 0.654 141 V HN 0.454 nan 8.190 nan 0.000 0.451 142 K N -0.316 119.996 120.400 -0.146 0.000 2.057 142 K HA -0.152 4.165 4.320 -0.005 0.000 0.206 142 K C 2.136 178.660 176.600 -0.125 0.000 1.050 142 K CA 1.377 57.605 56.287 -0.098 0.000 0.935 142 K CB -0.136 32.318 32.500 -0.077 0.000 0.715 142 K HN 0.541 nan 8.250 nan 0.000 0.439 143 Q N 0.062 119.762 119.800 -0.167 0.000 2.425 143 Q HA -0.009 4.328 4.340 -0.005 0.000 0.204 143 Q C 0.646 176.518 176.000 -0.213 0.000 0.933 143 Q CA 0.721 56.423 55.803 -0.167 0.000 0.939 143 Q CB 0.610 29.254 28.738 -0.157 0.000 1.044 143 Q HN 0.334 nan 8.270 nan 0.000 0.513 144 T N -4.102 110.310 114.554 -0.236 0.000 2.693 144 T HA 0.281 4.628 4.350 -0.005 0.000 0.278 144 T C -0.091 174.447 174.700 -0.270 0.000 0.994 144 T CA -0.774 61.161 62.100 -0.275 0.000 1.033 144 T CB 0.919 69.676 68.868 -0.186 0.000 1.342 144 T HN 0.108 nan 8.240 nan 0.000 0.538 145 H N -1.086 117.960 119.070 -0.040 0.000 2.505 145 H HA 0.479 5.033 4.556 -0.004 0.000 0.286 145 H C -0.013 175.312 175.328 -0.006 0.000 1.072 145 H CA -0.531 55.507 56.048 -0.017 0.000 1.141 145 H CB 0.427 30.189 29.762 -0.001 0.000 1.550 145 H HN 0.222 nan 8.280 nan 0.000 0.547 146 V N 3.618 123.561 119.914 0.049 0.000 2.493 146 V HA -0.010 4.107 4.120 -0.005 0.000 0.292 146 V C -1.762 174.365 176.094 0.055 0.000 1.016 146 V CA -1.309 61.011 62.300 0.033 0.000 1.097 146 V CB 0.272 32.052 31.823 -0.071 0.000 0.947 146 V HN 0.212 nan 8.190 nan 0.000 0.479 147 P HA -0.056 nan 4.420 nan 0.000 0.266 147 P C 0.006 177.414 177.300 0.180 0.000 1.186 147 P CA 0.091 63.267 63.100 0.126 0.000 0.767 147 P CB 0.255 32.034 31.700 0.132 0.000 0.820 148 N N 2.608 121.425 118.700 0.196 0.000 2.819 148 N HA 0.261 4.998 4.740 -0.005 0.000 0.284 148 N C -1.063 174.638 175.510 0.318 0.000 1.196 148 N CA 0.267 53.509 53.050 0.320 0.000 1.114 148 N CB -1.193 37.436 38.487 0.237 0.000 1.437 148 N HN 0.271 nan 8.380 nan 0.000 0.518 149 L N 2.561 124.034 121.223 0.417 0.000 2.703 149 L HA 0.510 4.847 4.340 -0.005 0.000 0.257 149 L C -2.021 174.991 176.870 0.236 0.000 0.923 149 L CA -0.817 54.122 54.840 0.166 0.000 0.936 149 L CB 0.790 42.900 42.059 0.085 0.000 1.482 149 L HN 0.172 nan 8.230 nan 0.000 0.432 150 F N 1.957 121.838 119.950 -0.115 0.000 2.619 150 F HA 0.938 5.462 4.527 -0.005 0.000 0.308 150 F C -0.976 174.742 175.800 -0.137 0.000 1.097 150 F CA -0.258 57.661 58.000 -0.136 0.000 0.953 150 F CB 1.770 40.627 39.000 -0.239 0.000 1.287 150 F HN 0.558 nan 8.300 nan 0.000 0.446 151 S N 2.925 118.605 115.700 -0.032 0.000 2.568 151 S HA 0.878 5.345 4.470 -0.005 0.000 0.293 151 S C -1.461 173.146 174.600 0.012 0.000 1.089 151 S CA -0.858 57.222 58.200 -0.200 0.000 0.945 151 S CB 1.991 64.892 63.200 -0.498 0.000 1.077 151 S HN 0.865 nan 8.310 nan 0.000 0.485 152 L N 1.594 122.794 121.223 -0.039 0.000 2.381 152 L HA 0.536 4.873 4.340 -0.005 0.000 0.274 152 L C -0.380 176.562 176.870 0.119 0.000 0.988 152 L CA -0.392 54.486 54.840 0.064 0.000 0.824 152 L CB 2.091 44.183 42.059 0.055 0.000 1.263 152 L HN 0.746 nan 8.230 nan 0.000 0.410 153 Q N 4.700 124.601 119.800 0.169 0.000 2.462 153 Q HA 0.439 4.776 4.340 -0.005 0.000 0.247 153 Q C -1.375 174.588 176.000 -0.061 0.000 1.044 153 Q CA -0.536 55.356 55.803 0.148 0.000 0.803 153 Q CB 1.034 29.868 28.738 0.160 0.000 1.190 153 Q HN 0.600 nan 8.270 nan 0.000 0.507 154 L N 3.520 124.646 121.223 -0.163 0.000 2.261 154 L HA 0.385 4.722 4.340 -0.005 0.000 0.289 154 L C -0.401 176.394 176.870 -0.125 0.000 1.059 154 L CA -0.672 53.907 54.840 -0.436 0.000 0.816 154 L CB 0.735 42.414 42.059 -0.633 0.000 1.191 154 L HN 0.586 nan 8.230 nan 0.000 0.431 155 c N 3.145 121.742 118.600 -0.006 0.000 2.330 155 c HA 0.584 5.151 4.570 -0.005 0.000 0.344 155 c C 1.401 175.604 174.090 0.188 0.000 1.273 155 c CA -0.571 55.812 56.329 0.090 0.000 1.879 155 c CB 0.637 43.188 42.510 0.069 0.000 2.376 155 c HN 1.011 nan 8.230 nan 0.000 0.534 156 G N 1.790 110.665 108.800 0.126 0.000 3.152 156 G HA2 0.718 4.676 3.960 -0.005 0.000 0.157 156 G HA3 0.718 4.676 3.960 -0.005 0.000 0.157 156 G C -0.197 174.748 174.900 0.076 0.000 1.786 156 G CA 0.559 45.734 45.100 0.124 0.000 1.055 156 G HN 1.348 nan 8.290 nan 0.000 0.528 170 V N 2.325 122.196 119.914 -0.071 0.000 3.234 170 V HA 1.133 5.251 4.120 -0.005 0.000 0.317 170 V C 0.673 176.760 176.094 -0.013 0.000 1.147 170 V CA 0.117 62.392 62.300 -0.042 0.000 1.037 170 V CB 1.134 32.904 31.823 -0.089 0.000 1.148 170 V HN 1.347 nan 8.190 nan 0.000 0.455 171 G N -1.971 106.906 108.800 0.129 0.000 2.645 171 G HA2 0.880 4.837 3.960 -0.005 0.000 0.292 171 G HA3 0.880 4.837 3.960 -0.005 0.000 0.292 171 G C -0.523 174.504 174.900 0.212 0.000 1.415 171 G CA -0.130 45.053 45.100 0.139 0.000 0.785 171 G HN 1.834 nan 8.290 nan 0.000 0.483 172 G N -1.497 107.354 108.800 0.085 0.000 2.321 172 G HA2 0.587 4.544 3.960 -0.005 0.000 0.296 172 G HA3 0.587 4.544 3.960 -0.005 0.000 0.296 172 G C -1.349 173.544 174.900 -0.013 0.000 1.287 172 G CA 0.122 45.217 45.100 -0.008 0.000 0.846 172 G HN 1.242 nan 8.290 nan 0.000 0.508 173 S N -0.301 115.393 115.700 -0.011 0.000 2.526 173 S HA 0.697 5.164 4.470 -0.005 0.000 0.293 173 S C -0.450 174.174 174.600 0.039 0.000 1.092 173 S CA -0.505 57.711 58.200 0.026 0.000 0.980 173 S CB 1.705 64.938 63.200 0.054 0.000 1.048 173 S HN 0.732 nan 8.310 nan 0.000 0.483 174 M N 4.442 124.064 119.600 0.038 0.000 2.043 174 M HA 0.464 4.941 4.480 -0.005 0.000 0.322 174 M C -1.690 174.651 176.300 0.068 0.000 0.962 174 M CA -0.687 54.640 55.300 0.045 0.000 0.927 174 M CB 0.236 32.825 32.600 -0.017 0.000 1.466 174 M HN 0.441 nan 8.290 nan 0.000 0.412 175 I N 6.862 127.483 120.570 0.085 0.000 2.291 175 I HA 0.257 4.424 4.170 -0.005 0.000 0.290 175 I C -0.110 176.009 176.117 0.003 0.000 1.050 175 I CA -0.370 60.927 61.300 -0.005 0.000 1.245 175 I CB 0.115 38.066 38.000 -0.081 0.000 1.405 175 I HN 0.721 nan 8.210 nan 0.000 0.478 176 I N 5.430 126.024 120.570 0.039 0.000 2.379 176 I HA 0.291 4.458 4.170 -0.005 0.000 0.290 176 I C 1.236 177.393 176.117 0.067 0.000 1.063 176 I CA 0.369 61.762 61.300 0.156 0.000 1.351 176 I CB 0.783 38.881 38.000 0.164 0.000 1.410 176 I HN 0.875 nan 8.210 nan 0.000 0.505 177 G N 3.921 112.814 108.800 0.156 0.000 2.137 177 G HA2 -0.073 3.884 3.960 -0.005 0.000 0.237 177 G HA3 -0.073 3.884 3.960 -0.005 0.000 0.237 177 G C 0.145 175.026 174.900 -0.032 0.000 1.002 177 G CA -0.158 45.009 45.100 0.111 0.000 0.702 177 G HN 1.148 nan 8.290 nan 0.000 0.515 178 G N -1.296 107.363 108.800 -0.235 0.000 2.550 178 G HA2 0.664 4.621 3.960 -0.005 0.000 0.293 178 G HA3 0.664 4.621 3.960 -0.005 0.000 0.293 178 G C -1.337 173.424 174.900 -0.232 0.000 1.402 178 G CA -0.636 44.239 45.100 -0.375 0.000 0.784 178 G HN 0.767 nan 8.290 nan 0.000 0.482 179 I N 1.160 121.756 120.570 0.044 0.000 2.447 179 I HA 0.290 4.457 4.170 -0.005 0.000 0.287 179 I C -1.237 175.158 176.117 0.464 0.000 1.023 179 I CA -0.656 60.797 61.300 0.255 0.000 1.083 179 I CB 2.173 40.322 38.000 0.249 0.000 1.245 179 I HN 0.345 nan 8.210 nan 0.000 0.434 180 D N 5.463 126.135 120.400 0.453 0.000 2.274 180 D HA 0.139 4.776 4.640 -0.005 0.000 0.239 180 D C 0.907 177.328 176.300 0.201 0.000 1.104 180 D CA -0.179 54.052 54.000 0.385 0.000 0.840 180 D CB 1.051 42.023 40.800 0.286 0.000 1.100 180 D HN 0.582 nan 8.370 nan 0.000 0.477 181 H N 1.744 120.876 119.070 0.102 0.000 2.491 181 H HA -0.104 4.450 4.556 -0.003 0.000 0.290 181 H C 1.812 176.938 175.328 -0.336 0.000 1.050 181 H CA 1.205 57.162 56.048 -0.151 0.000 1.309 181 H CB 0.607 30.296 29.762 -0.121 0.000 1.392 181 H HN 0.399 nan 8.280 nan 0.000 0.554 182 S N 0.143 115.796 115.700 -0.078 0.000 2.607 182 S HA 0.031 4.498 4.470 -0.005 0.000 0.224 182 S C 1.819 176.309 174.600 -0.184 0.000 0.969 182 S CA 0.044 58.173 58.200 -0.118 0.000 0.927 182 S CB -0.302 62.867 63.200 -0.050 0.000 0.772 182 S HN 0.302 nan 8.310 nan 0.000 0.533 183 L N 0.119 121.160 121.223 -0.302 0.000 2.529 183 L HA 0.330 4.667 4.340 -0.005 0.000 0.223 183 L C 0.521 177.233 176.870 -0.263 0.000 1.113 183 L CA -0.057 54.539 54.840 -0.406 0.000 0.861 183 L CB -0.221 41.310 42.059 -0.880 0.000 1.012 183 L HN 0.608 nan 8.230 nan 0.000 0.461 184 Y N -2.112 118.005 120.300 -0.305 0.000 2.689 184 Y HA 0.677 5.224 4.550 -0.005 0.000 0.333 184 Y C -0.390 175.484 175.900 -0.043 0.000 1.190 184 Y CA -1.407 56.627 58.100 -0.109 0.000 1.063 184 Y CB 0.992 39.446 38.460 -0.010 0.000 1.294 184 Y HN -0.115 nan 8.280 nan 0.000 0.466 185 T N -1.477 113.149 114.554 0.121 0.000 2.901 185 T HA 0.740 5.087 4.350 -0.005 0.000 0.293 185 T C 0.422 175.239 174.700 0.194 0.000 1.084 185 T CA -0.288 61.832 62.100 0.034 0.000 1.008 185 T CB 1.080 69.971 68.868 0.037 0.000 1.170 185 T HN 2.286 nan 8.240 nan 0.000 0.509 186 G N 1.493 110.366 108.800 0.121 0.000 2.575 186 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.267 186 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.267 186 G C -0.059 174.975 174.900 0.224 0.000 1.264 186 G CA -0.056 45.137 45.100 0.156 0.000 0.935 186 G HN 1.300 nan 8.290 nan 0.000 0.568 187 S N -0.583 115.223 115.700 0.176 0.000 2.617 187 S HA 0.645 5.112 4.470 -0.005 0.000 0.283 187 S C 0.336 174.905 174.600 -0.052 0.000 1.189 187 S CA -0.536 57.691 58.200 0.045 0.000 1.036 187 S CB 1.448 64.570 63.200 -0.130 0.000 1.014 187 S HN 0.622 nan 8.310 nan 0.000 0.522 188 L N 2.208 123.262 121.223 -0.282 0.000 2.276 188 L HA 0.376 4.713 4.340 -0.005 0.000 0.286 188 L C -1.150 175.330 176.870 -0.650 0.000 1.061 188 L CA -0.233 54.304 54.840 -0.506 0.000 0.807 188 L CB 0.527 42.191 42.059 -0.658 0.000 1.177 188 L HN 0.642 nan 8.230 nan 0.000 0.429 189 W N 2.941 123.805 121.300 -0.726 0.000 2.529 189 W HA 0.435 5.093 4.660 -0.003 0.000 0.321 189 W C -0.702 175.218 176.519 -0.997 0.000 1.047 189 W CA -0.270 56.517 57.345 -0.930 0.000 1.216 189 W CB 0.995 29.544 29.460 -1.518 0.000 1.357 189 W HN 0.223 nan 8.180 nan 0.000 0.489 190 Y N 1.670 121.829 120.300 -0.235 0.000 2.341 190 Y HA 0.455 5.002 4.550 -0.005 0.000 0.337 190 Y C 0.653 176.751 175.900 0.329 0.000 1.014 190 Y CA -0.639 57.464 58.100 0.004 0.000 1.111 190 Y CB 1.935 40.368 38.460 -0.044 0.000 1.194 190 Y HN 0.158 nan 8.280 nan 0.000 0.462 191 T N 5.460 120.355 114.554 0.569 0.000 2.824 191 T HA 0.485 4.832 4.350 -0.005 0.000 0.280 191 T C -2.776 172.095 174.700 0.286 0.000 0.995 191 T CA -2.621 59.756 62.100 0.461 0.000 1.009 191 T CB 0.873 69.957 68.868 0.361 0.000 0.955 191 T HN 0.258 nan 8.240 nan 0.000 0.452 192 P HA 0.273 nan 4.420 nan 0.000 0.272 192 P C -0.430 176.968 177.300 0.163 0.000 1.223 192 P CA -0.285 62.912 63.100 0.161 0.000 0.784 192 P CB 0.330 32.107 31.700 0.127 0.000 0.923 193 I N 3.198 123.864 120.570 0.160 0.000 2.363 193 I HA 0.125 4.292 4.170 -0.005 0.000 0.292 193 I C 2.014 178.228 176.117 0.160 0.000 1.075 193 I CA -0.038 61.379 61.300 0.195 0.000 1.333 193 I CB 0.378 38.522 38.000 0.240 0.000 1.415 193 I HN 0.468 nan 8.210 nan 0.000 0.502 194 R N 5.584 126.193 120.500 0.182 0.000 2.080 194 R HA -0.018 4.319 4.340 -0.005 0.000 0.236 194 R C 0.832 177.215 176.300 0.138 0.000 1.137 194 R CA 1.458 57.653 56.100 0.159 0.000 0.943 194 R CB 0.286 30.702 30.300 0.192 0.000 0.846 194 R HN 0.569 nan 8.270 nan 0.000 0.431 195 R N 0.034 120.661 120.500 0.212 0.000 2.651 195 R HA 0.132 4.469 4.340 -0.005 0.000 0.278 195 R C -1.453 174.981 176.300 0.223 0.000 1.010 195 R CA -0.438 55.747 56.100 0.142 0.000 0.896 195 R CB 1.822 32.157 30.300 0.058 0.000 1.211 195 R HN 0.073 nan 8.270 nan 0.000 0.456 196 E N 4.412 124.571 120.200 -0.067 0.000 1.892 196 E HA 0.061 4.408 4.350 -0.005 0.000 0.271 196 E C -0.148 176.415 176.600 -0.061 0.000 1.146 196 E CA 0.012 56.126 56.400 -0.477 0.000 1.096 196 E CB 0.274 29.332 29.700 -1.069 0.000 1.155 196 E HN 0.451 nan 8.360 nan 0.000 0.458 197 W N 1.246 122.506 121.300 -0.066 0.000 4.600 197 W HA 0.195 4.852 4.660 -0.005 0.000 0.182 197 W C -0.065 176.421 176.519 -0.056 0.000 2.575 197 W CA -0.226 57.107 57.345 -0.021 0.000 2.151 197 W CB -0.698 28.731 29.460 -0.053 0.000 1.520 197 W HN 0.017 nan 8.180 nan 0.000 0.733 198 Y N 0.494 120.512 120.300 -0.469 0.000 2.240 198 Y HA 0.236 4.783 4.550 -0.005 0.000 0.341 198 Y C 0.025 175.812 175.900 -0.189 0.000 1.326 198 Y CA -0.197 57.646 58.100 -0.428 0.000 1.569 198 Y CB -0.069 37.983 38.460 -0.681 0.000 1.426 198 Y HN -0.170 nan 8.280 nan 0.000 0.587 199 Y N 0.732 121.205 120.300 0.288 0.000 2.736 199 Y HA 0.121 4.668 4.550 -0.005 0.000 0.339 199 Y C 0.382 176.405 175.900 0.205 0.000 1.301 199 Y CA -0.388 57.895 58.100 0.306 0.000 1.676 199 Y CB -0.282 38.384 38.460 0.344 0.000 1.725 199 Y HN 0.406 nan 8.280 nan 0.000 0.466 200 E N 2.348 122.724 120.200 0.293 0.000 2.313 200 E HA 0.429 4.777 4.350 -0.005 0.000 0.276 200 E C -0.679 176.061 176.600 0.234 0.000 1.031 200 E CA -0.462 56.078 56.400 0.234 0.000 0.857 200 E CB 0.919 30.821 29.700 0.337 0.000 1.040 200 E HN 0.388 nan 8.360 nan 0.000 0.408 201 V N 1.363 121.383 119.914 0.176 0.000 3.156 201 V HA 0.628 4.745 4.120 -0.005 0.000 0.311 201 V C -0.565 175.597 176.094 0.113 0.000 1.208 201 V CA -1.018 61.369 62.300 0.145 0.000 1.063 201 V CB 1.612 33.509 31.823 0.123 0.000 1.098 201 V HN 0.615 nan 8.190 nan 0.000 0.452 202 I N 1.673 122.291 120.570 0.080 0.000 2.411 202 I HA 0.475 4.642 4.170 -0.005 0.000 0.284 202 I C -0.620 175.504 176.117 0.011 0.000 1.012 202 I CA -0.314 61.028 61.300 0.070 0.000 1.119 202 I CB 1.586 39.636 38.000 0.083 0.000 1.261 202 I HN 0.487 nan 8.210 nan 0.000 0.448 203 I N 6.720 127.303 120.570 0.021 0.000 2.416 203 I HA 0.064 4.231 4.170 -0.005 0.000 0.288 203 I C 1.224 177.370 176.117 0.048 0.000 1.051 203 I CA -0.117 61.163 61.300 -0.035 0.000 1.375 203 I CB 1.309 39.274 38.000 -0.059 0.000 1.407 203 I HN 0.507 nan 8.210 nan 0.000 0.516 204 V N 3.117 123.025 119.914 -0.010 0.000 3.578 204 V HA 0.421 4.538 4.120 -0.005 0.000 0.290 204 V C 0.451 176.555 176.094 0.016 0.000 1.376 204 V CA -0.011 62.312 62.300 0.038 0.000 1.083 204 V CB -0.291 31.528 31.823 -0.006 0.000 0.911 204 V HN 0.899 nan 8.190 nan 0.000 0.433 205 R N -0.308 120.131 120.500 -0.102 0.000 2.907 205 R HA 0.558 4.895 4.340 -0.005 0.000 0.246 205 R C -2.510 173.594 176.300 -0.327 0.000 1.082 205 R CA -0.349 55.617 56.100 -0.222 0.000 1.003 205 R CB 2.077 32.105 30.300 -0.454 0.000 1.261 205 R HN 0.051 nan 8.270 nan 0.000 0.474 206 V N 2.912 122.549 119.914 -0.462 0.000 2.604 206 V HA 0.550 4.667 4.120 -0.005 0.000 0.305 206 V C -0.551 175.461 176.094 -0.138 0.000 1.043 206 V CA -0.713 61.368 62.300 -0.365 0.000 0.888 206 V CB 1.953 33.406 31.823 -0.617 0.000 0.995 206 V HN 0.766 nan 8.190 nan 0.000 0.429 207 E N 3.885 124.051 120.200 -0.058 0.000 2.293 207 E HA 0.579 4.926 4.350 -0.005 0.000 0.270 207 E C -1.528 175.063 176.600 -0.016 0.000 0.879 207 E CA -0.828 55.561 56.400 -0.018 0.000 0.756 207 E CB 2.686 32.407 29.700 0.035 0.000 1.208 207 E HN 0.384 nan 8.360 nan 0.000 0.428 208 I N 3.089 123.656 120.570 -0.005 0.000 2.354 208 I HA 0.191 4.358 4.170 -0.005 0.000 0.286 208 I C 0.022 176.160 176.117 0.037 0.000 1.007 208 I CA -0.684 60.627 61.300 0.018 0.000 1.167 208 I CB 0.647 38.650 38.000 0.006 0.000 1.320 208 I HN 0.603 nan 8.210 nan 0.000 0.458 209 N N 5.272 124.010 118.700 0.062 0.000 2.714 209 N HA -0.217 4.520 4.740 -0.005 0.000 0.252 209 N C 1.236 176.768 175.510 0.037 0.000 1.014 209 N CA 1.314 54.401 53.050 0.062 0.000 0.735 209 N CB -0.658 37.872 38.487 0.072 0.000 0.924 209 N HN 1.114 nan 8.380 nan 0.000 0.540 210 G N -0.892 107.924 108.800 0.028 0.000 2.267 210 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.257 210 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.257 210 G C 0.001 174.902 174.900 0.001 0.000 0.998 210 G CA 0.744 45.854 45.100 0.017 0.000 0.620 210 G HN 0.759 nan 8.290 nan 0.000 0.529 211 Q N 1.330 121.130 119.800 0.000 0.000 2.337 211 Q HA 0.457 4.794 4.340 -0.005 0.000 0.255 211 Q C -0.105 175.882 176.000 -0.021 0.000 0.997 211 Q CA -0.446 55.350 55.803 -0.012 0.000 0.925 211 Q CB 0.580 29.313 28.738 -0.009 0.000 1.212 211 Q HN 0.259 nan 8.270 nan 0.000 0.436 212 D N 3.770 124.148 120.400 -0.036 0.000 2.533 212 D HA -0.117 4.520 4.640 -0.005 0.000 0.236 212 D C 0.544 176.836 176.300 -0.013 0.000 1.137 212 D CA 0.070 54.043 54.000 -0.045 0.000 0.867 212 D CB 0.863 41.623 40.800 -0.067 0.000 1.170 212 D HN 0.678 nan 8.370 nan 0.000 0.474 213 L N 3.876 125.107 121.223 0.014 0.000 2.275 213 L HA -0.029 4.308 4.340 -0.005 0.000 0.215 213 L C 1.291 178.204 176.870 0.072 0.000 1.119 213 L CA 1.086 55.961 54.840 0.058 0.000 0.790 213 L CB -1.005 41.127 42.059 0.123 0.000 0.919 213 L HN 0.810 nan 8.230 nan 0.000 0.443 214 K N -0.157 120.286 120.400 0.071 0.000 3.653 214 K HA -0.221 4.096 4.320 -0.005 0.000 0.275 214 K C -0.610 175.991 176.600 0.001 0.000 0.962 214 K CA 0.565 56.867 56.287 0.025 0.000 0.773 214 K CB -0.864 31.631 32.500 -0.008 0.000 1.463 214 K HN 0.307 nan 8.250 nan 0.000 0.450 215 M N 0.472 120.066 119.600 -0.010 0.000 2.716 215 M HA 0.221 4.698 4.480 -0.005 0.000 0.307 215 M C -0.197 175.942 176.300 -0.269 0.000 1.223 215 M CA -1.106 54.088 55.300 -0.177 0.000 0.871 215 M CB 1.298 33.718 32.600 -0.300 0.000 1.739 215 M HN 0.123 nan 8.290 nan 0.000 0.475 216 D N 1.378 121.626 120.400 -0.254 0.000 2.502 216 D HA -0.019 4.618 4.640 -0.005 0.000 0.249 216 D C 1.150 177.224 176.300 -0.378 0.000 1.188 216 D CA -0.070 53.794 54.000 -0.226 0.000 0.890 216 D CB 0.864 41.562 40.800 -0.170 0.000 1.140 216 D HN 0.806 nan 8.370 nan 0.000 0.505 217 c N 3.625 122.080 118.600 -0.241 0.000 2.413 217 c HA -0.023 4.544 4.570 -0.005 0.000 0.292 217 c C 2.055 176.075 174.090 -0.118 0.000 1.435 217 c CA -0.080 56.143 56.329 -0.176 0.000 1.791 217 c CB -0.720 41.856 42.510 0.110 0.000 1.784 217 c HN 0.598 nan 8.230 nan 0.000 0.548 218 K N 0.781 121.119 120.400 -0.104 0.000 2.211 218 K HA -0.079 4.238 4.320 -0.005 0.000 0.203 218 K C 2.184 178.757 176.600 -0.045 0.000 1.050 218 K CA 1.317 57.606 56.287 0.005 0.000 0.945 218 K CB -0.092 32.435 32.500 0.045 0.000 0.732 218 K HN 0.565 nan 8.250 nan 0.000 0.451 219 E N 0.045 120.106 120.200 -0.231 0.000 2.153 219 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 219 E C 1.816 178.382 176.600 -0.056 0.000 0.988 219 E CA 1.282 57.555 56.400 -0.212 0.000 0.811 219 E CB -0.252 29.250 29.700 -0.330 0.000 0.746 219 E HN 0.536 nan 8.360 nan 0.000 0.466 220 Y N 0.916 121.238 120.300 0.037 0.000 2.352 220 Y HA -0.056 4.491 4.550 -0.005 0.000 0.292 220 Y C 1.436 177.362 175.900 0.043 0.000 1.136 220 Y CA 0.447 58.566 58.100 0.031 0.000 1.227 220 Y CB 0.129 38.593 38.460 0.007 0.000 0.991 220 Y HN 0.002 nan 8.280 nan 0.000 0.545 221 N N -0.828 117.992 118.700 0.199 0.000 2.401 221 N HA 0.013 4.750 4.740 -0.005 0.000 0.264 221 N C -1.318 174.275 175.510 0.138 0.000 1.238 221 N CA -0.043 53.105 53.050 0.164 0.000 0.889 221 N CB 0.265 38.863 38.487 0.185 0.000 1.196 221 N HN 0.229 nan 8.380 nan 0.000 0.511 222 Y N 2.217 122.456 120.300 -0.102 0.000 2.369 222 Y HA 0.216 4.763 4.550 -0.005 0.000 0.337 222 Y C 0.251 176.001 175.900 -0.249 0.000 0.961 222 Y CA -1.157 56.728 58.100 -0.359 0.000 1.186 222 Y CB 0.692 38.894 38.460 -0.431 0.000 1.139 222 Y HN -0.023 nan 8.280 nan 0.000 0.494 223 D N 3.388 123.389 120.400 -0.666 0.000 2.340 223 D HA 0.117 4.754 4.640 -0.005 0.000 0.217 223 D C -0.580 175.752 176.300 0.053 0.000 1.081 223 D CA 0.113 53.833 54.000 -0.467 0.000 0.842 223 D CB 0.011 40.622 40.800 -0.316 0.000 0.934 223 D HN 0.602 nan 8.370 nan 0.000 0.511 224 K N -2.631 117.773 120.400 0.006 0.000 2.685 224 K HA 0.553 4.871 4.320 -0.005 0.000 0.290 224 K C -1.651 174.959 176.600 0.017 0.000 1.018 224 K CA -0.865 55.478 56.287 0.093 0.000 0.860 224 K CB 0.900 33.465 32.500 0.109 0.000 1.498 224 K HN -0.190 nan 8.250 nan 0.000 0.390 225 S N 1.206 116.934 115.700 0.047 0.000 2.561 225 S HA 0.631 5.098 4.470 -0.005 0.000 0.303 225 S C -0.514 174.094 174.600 0.014 0.000 1.110 225 S CA -0.857 57.355 58.200 0.020 0.000 1.034 225 S CB 0.497 63.729 63.200 0.053 0.000 1.010 225 S HN 0.563 nan 8.310 nan 0.000 0.482 226 I N -0.395 120.159 120.570 -0.027 0.000 2.892 226 I HA 0.808 4.975 4.170 -0.005 0.000 0.306 226 I C -1.203 174.970 176.117 0.092 0.000 1.078 226 I CA -1.296 60.014 61.300 0.016 0.000 1.032 226 I CB 1.886 39.808 38.000 -0.131 0.000 1.229 226 I HN 0.238 nan 8.210 nan 0.000 0.435 227 V N 2.587 122.618 119.914 0.194 0.000 2.347 227 V HA 0.397 4.514 4.120 -0.005 0.000 0.280 227 V C -0.957 175.304 176.094 0.278 0.000 1.021 227 V CA 0.013 62.446 62.300 0.220 0.000 0.847 227 V CB 0.803 32.737 31.823 0.184 0.000 0.990 227 V HN 0.754 nan 8.190 nan 0.000 0.444 228 D N 2.966 123.485 120.400 0.198 0.000 2.421 228 D HA 0.244 4.881 4.640 -0.005 0.000 0.254 228 D C 1.066 177.446 176.300 0.133 0.000 1.238 228 D CA -0.142 53.960 54.000 0.169 0.000 0.919 228 D CB 1.946 42.814 40.800 0.113 0.000 1.152 228 D HN 0.464 nan 8.370 nan 0.000 0.552 229 S N 1.371 117.139 115.700 0.113 0.000 2.507 229 S HA 0.021 4.488 4.470 -0.005 0.000 0.235 229 S C 1.726 176.368 174.600 0.070 0.000 0.988 229 S CA 0.462 58.710 58.200 0.080 0.000 0.944 229 S CB 0.102 63.309 63.200 0.013 0.000 0.762 229 S HN 0.415 nan 8.310 nan 0.000 0.526 230 G N 0.316 109.145 108.800 0.047 0.000 3.141 230 G HA2 0.336 4.293 3.960 -0.005 0.000 0.218 230 G HA3 0.336 4.293 3.960 -0.005 0.000 0.218 230 G C -0.038 174.890 174.900 0.046 0.000 1.170 230 G CA -0.141 44.968 45.100 0.014 0.000 0.769 230 G HN 0.458 nan 8.290 nan 0.000 0.546 231 T N -0.273 114.324 114.554 0.072 0.000 2.848 231 T HA 0.362 4.709 4.350 -0.005 0.000 0.285 231 T C 1.146 175.895 174.700 0.083 0.000 0.995 231 T CA -0.387 61.757 62.100 0.072 0.000 0.970 231 T CB 2.060 70.964 68.868 0.060 0.000 0.976 231 T HN -0.051 nan 8.240 nan 0.000 0.441 232 T N 2.943 117.542 114.554 0.075 0.000 2.732 232 T HA -0.001 4.346 4.350 -0.005 0.000 0.261 232 T C 1.137 175.877 174.700 0.066 0.000 1.040 232 T CA 0.916 63.064 62.100 0.079 0.000 1.145 232 T CB -0.081 68.825 68.868 0.064 0.000 0.866 232 T HN 0.406 nan 8.240 nan 0.000 0.427 233 N N 1.143 119.866 118.700 0.039 0.000 2.379 233 N HA 0.344 5.081 4.740 -0.005 0.000 0.260 233 N C -0.685 174.839 175.510 0.023 0.000 1.254 233 N CA -0.662 52.395 53.050 0.013 0.000 0.958 233 N CB 0.213 38.687 38.487 -0.023 0.000 1.208 233 N HN 0.103 nan 8.380 nan 0.000 0.532 234 L N 0.969 122.196 121.223 0.007 0.000 2.261 234 L HA 0.320 4.658 4.340 -0.005 0.000 0.289 234 L C -0.276 176.598 176.870 0.007 0.000 1.059 234 L CA -0.034 54.816 54.840 0.017 0.000 0.816 234 L CB -0.040 42.029 42.059 0.015 0.000 1.191 234 L HN 0.338 nan 8.230 nan 0.000 0.431 235 R N 5.811 126.316 120.500 0.010 0.000 2.407 235 R HA 0.727 5.065 4.340 -0.005 0.000 0.303 235 R C -1.241 175.077 176.300 0.030 0.000 0.981 235 R CA -0.737 55.362 56.100 -0.000 0.000 0.905 235 R CB 1.375 31.656 30.300 -0.032 0.000 1.099 235 R HN 0.603 nan 8.270 nan 0.000 0.459 236 L N 3.343 124.609 121.223 0.072 0.000 2.370 236 L HA 0.513 4.851 4.340 -0.005 0.000 0.266 236 L C -2.337 174.597 176.870 0.105 0.000 1.002 236 L CA -2.743 52.168 54.840 0.119 0.000 0.818 236 L CB 2.158 44.341 42.059 0.207 0.000 1.325 236 L HN 0.290 nan 8.230 nan 0.000 0.418 237 P HA -0.058 nan 4.420 nan 0.000 0.269 237 P C 0.052 177.440 177.300 0.146 0.000 1.205 237 P CA -0.101 63.059 63.100 0.099 0.000 0.780 237 P CB 0.639 32.427 31.700 0.146 0.000 0.858 238 K N 2.975 123.447 120.400 0.120 0.000 2.001 238 K HA -0.204 4.113 4.320 -0.005 0.000 0.214 238 K C 1.625 178.329 176.600 0.174 0.000 1.050 238 K CA 2.060 58.431 56.287 0.140 0.000 0.934 238 K CB -0.713 31.844 32.500 0.095 0.000 0.718 238 K HN 0.250 nan 8.250 nan 0.000 0.443 239 K N -0.429 120.041 120.400 0.117 0.000 2.063 239 K HA -0.113 4.205 4.320 -0.005 0.000 0.208 239 K C 1.961 178.617 176.600 0.093 0.000 1.048 239 K CA 1.649 57.981 56.287 0.075 0.000 0.928 239 K CB -0.209 32.298 32.500 0.011 0.000 0.713 239 K HN -0.021 nan 8.250 nan 0.000 0.442 240 V N 0.790 120.782 119.914 0.131 0.000 2.358 240 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 240 V C 1.939 178.131 176.094 0.165 0.000 1.047 240 V CA 1.618 64.017 62.300 0.165 0.000 1.035 240 V CB -0.559 31.403 31.823 0.232 0.000 0.658 240 V HN 0.230 nan 8.190 nan 0.000 0.452 241 F N 1.201 121.188 119.950 0.062 0.000 2.095 241 F HA -0.176 4.348 4.527 -0.005 0.000 0.298 241 F C 2.423 178.253 175.800 0.050 0.000 1.104 241 F CA 2.159 60.195 58.000 0.060 0.000 1.232 241 F CB -0.280 38.758 39.000 0.062 0.000 0.987 241 F HN 0.156 nan 8.300 nan 0.000 0.475 242 E N 0.241 120.502 120.200 0.102 0.000 2.033 242 E HA -0.306 4.041 4.350 -0.005 0.000 0.199 242 E C 2.369 178.893 176.600 -0.127 0.000 1.011 242 E CA 1.338 57.722 56.400 -0.026 0.000 0.815 242 E CB -0.560 29.178 29.700 0.062 0.000 0.755 242 E HN 0.519 nan 8.360 nan 0.000 0.451 243 A N 1.366 124.152 122.820 -0.058 0.000 1.865 243 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 243 A C 2.416 179.935 177.584 -0.108 0.000 1.191 243 A CA 2.193 54.193 52.037 -0.062 0.000 0.623 243 A CB -0.934 18.065 19.000 -0.002 0.000 0.826 243 A HN 0.353 nan 8.150 nan 0.000 0.444 244 A N -0.720 122.036 122.820 -0.107 0.000 1.892 244 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 244 A C 2.270 179.718 177.584 -0.226 0.000 1.188 244 A CA 2.157 54.115 52.037 -0.131 0.000 0.631 244 A CB -1.136 17.806 19.000 -0.096 0.000 0.822 244 A HN 0.487 nan 8.150 nan 0.000 0.447 245 V N 0.173 119.851 119.914 -0.393 0.000 2.343 245 V HA -0.265 3.852 4.120 -0.005 0.000 0.247 245 V C 2.547 178.335 176.094 -0.511 0.000 1.051 245 V CA 2.393 64.378 62.300 -0.525 0.000 1.036 245 V CB -0.659 30.731 31.823 -0.722 0.000 0.654 245 V HN 0.732 nan 8.190 nan 0.000 0.451 246 K N -0.052 120.136 120.400 -0.353 0.000 2.063 246 K HA -0.228 4.089 4.320 -0.005 0.000 0.208 246 K C 2.464 178.924 176.600 -0.233 0.000 1.048 246 K CA 1.973 58.094 56.287 -0.275 0.000 0.928 246 K CB -0.329 32.068 32.500 -0.172 0.000 0.713 246 K HN 0.402 nan 8.250 nan 0.000 0.442 247 S N 0.327 115.918 115.700 -0.181 0.000 2.371 247 S HA -0.046 4.421 4.470 -0.005 0.000 0.224 247 S C 1.905 176.443 174.600 -0.102 0.000 1.029 247 S CA 1.003 59.135 58.200 -0.114 0.000 0.978 247 S CB -0.238 62.917 63.200 -0.074 0.000 0.833 247 S HN 0.370 nan 8.310 nan 0.000 0.466 248 I N 0.970 121.457 120.570 -0.139 0.000 2.361 248 I HA -0.158 4.009 4.170 -0.005 0.000 0.251 248 I C 2.577 178.636 176.117 -0.097 0.000 1.133 248 I CA 1.105 62.379 61.300 -0.043 0.000 1.413 248 I CB -0.253 37.747 38.000 -0.000 0.000 1.073 248 I HN 0.265 nan 8.210 nan 0.000 0.424 249 K N 0.994 121.152 120.400 -0.402 0.000 2.002 249 K HA -0.142 4.175 4.320 -0.005 0.000 0.209 249 K C 2.337 178.877 176.600 -0.101 0.000 1.048 249 K CA 1.572 57.640 56.287 -0.365 0.000 0.930 249 K CB -0.295 31.871 32.500 -0.556 0.000 0.714 249 K HN 0.283 nan 8.250 nan 0.000 0.438 250 A N 1.391 124.144 122.820 -0.112 0.000 1.873 250 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 250 A C 2.351 179.922 177.584 -0.022 0.000 1.193 250 A CA 2.206 54.207 52.037 -0.060 0.000 0.629 250 A CB -1.004 17.959 19.000 -0.062 0.000 0.826 250 A HN 0.393 nan 8.150 nan 0.000 0.447 251 A N -0.197 122.623 122.820 0.001 0.000 2.024 251 A HA -0.035 4.282 4.320 -0.005 0.000 0.220 251 A C 2.065 179.664 177.584 0.025 0.000 1.164 251 A CA 2.118 54.174 52.037 0.031 0.000 0.643 251 A CB -0.648 18.398 19.000 0.076 0.000 0.806 251 A HN 1.097 nan 8.150 nan 0.000 0.451 252 S N -0.625 115.098 115.700 0.039 0.000 2.602 252 S HA 0.129 4.596 4.470 -0.005 0.000 0.240 252 S C 1.167 175.744 174.600 -0.040 0.000 0.992 252 S CA 0.473 58.654 58.200 -0.032 0.000 0.971 252 S CB -0.252 62.932 63.200 -0.026 0.000 0.855 252 S HN 0.697 nan 8.310 nan 0.000 0.481 253 S N 1.732 117.413 115.700 -0.032 0.000 2.528 253 S HA -0.155 4.312 4.470 -0.005 0.000 0.244 253 S C 1.777 176.320 174.600 -0.095 0.000 0.982 253 S CA 1.225 59.392 58.200 -0.055 0.000 0.953 253 S CB -1.412 61.761 63.200 -0.044 0.000 0.754 253 S HN 0.721 nan 8.310 nan 0.000 0.529 254 T N 0.167 114.660 114.554 -0.101 0.000 2.881 254 T HA 0.008 4.355 4.350 -0.005 0.000 0.270 254 T C 0.482 175.098 174.700 -0.141 0.000 1.068 254 T CA 0.855 62.894 62.100 -0.102 0.000 1.131 254 T CB -0.340 68.477 68.868 -0.086 0.000 0.871 254 T HN 0.603 nan 8.240 nan 0.000 0.479 255 E N 0.310 120.373 120.200 -0.228 0.000 2.266 255 E HA 0.517 4.864 4.350 -0.005 0.000 0.268 255 E C -1.103 175.077 176.600 -0.699 0.000 0.879 255 E CA -0.782 55.387 56.400 -0.385 0.000 0.762 255 E CB 2.096 31.605 29.700 -0.317 0.000 1.199 255 E HN 0.181 nan 8.360 nan 0.000 0.422 256 K N 2.163 122.188 120.400 -0.625 0.000 2.182 256 K HA 0.491 4.808 4.320 -0.005 0.000 0.262 256 K C -1.081 175.127 176.600 -0.654 0.000 0.957 256 K CA -0.424 55.546 56.287 -0.527 0.000 0.842 256 K CB 1.020 33.403 32.500 -0.195 0.000 1.099 256 K HN 0.290 nan 8.250 nan 0.000 0.438 257 F N 2.558 122.543 119.950 0.058 0.000 2.546 257 F HA 0.377 4.901 4.527 -0.005 0.000 0.320 257 F C -1.784 174.051 175.800 0.058 0.000 1.076 257 F CA -2.538 55.398 58.000 -0.107 0.000 0.928 257 F CB 1.137 39.826 39.000 -0.517 0.000 1.189 257 F HN 0.350 nan 8.300 nan 0.000 0.465 258 P HA 0.021 nan 4.420 nan 0.000 0.267 258 P C 0.044 177.512 177.300 0.280 0.000 1.205 258 P CA 0.046 63.257 63.100 0.185 0.000 0.765 258 P CB 0.851 32.620 31.700 0.116 0.000 0.828 259 D N 3.076 123.657 120.400 0.301 0.000 2.254 259 D HA -0.159 4.478 4.640 -0.005 0.000 0.201 259 D C 2.041 178.525 176.300 0.307 0.000 0.998 259 D CA 1.857 56.078 54.000 0.368 0.000 0.885 259 D CB -0.501 40.445 40.800 0.243 0.000 0.915 259 D HN 0.628 nan 8.370 nan 0.000 0.460 260 G N -0.207 108.723 108.800 0.216 0.000 2.484 260 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.218 260 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.218 260 G C 1.385 176.379 174.900 0.156 0.000 1.130 260 G CA 0.167 45.367 45.100 0.167 0.000 0.784 260 G HN 0.318 nan 8.290 nan 0.000 0.543 261 F N 0.286 120.217 119.950 -0.031 0.000 2.146 261 F HA 0.043 4.567 4.527 -0.005 0.000 0.298 261 F C 2.031 177.739 175.800 -0.153 0.000 1.096 261 F CA 0.858 58.747 58.000 -0.185 0.000 1.275 261 F CB -0.249 38.489 39.000 -0.436 0.000 1.008 261 F HN 0.193 nan 8.300 nan 0.000 0.480 262 W N 0.683 121.920 121.300 -0.104 0.000 2.825 262 W HA 0.064 4.721 4.660 -0.005 0.000 0.243 262 W C 1.223 177.813 176.519 0.119 0.000 1.293 262 W CA 0.182 57.358 57.345 -0.280 0.000 1.403 262 W CB -0.247 29.142 29.460 -0.120 0.000 1.134 262 W HN 0.039 nan 8.180 nan 0.000 0.666 263 L N -0.010 121.384 121.223 0.285 0.000 2.693 263 L HA 0.384 4.721 4.340 -0.005 0.000 0.235 263 L C 1.768 178.741 176.870 0.171 0.000 1.127 263 L CA 0.409 55.414 54.840 0.275 0.000 0.914 263 L CB -0.357 41.824 42.059 0.205 0.000 1.193 263 L HN 0.120 nan 8.230 nan 0.000 0.502 264 G N 0.737 109.607 108.800 0.117 0.000 2.153 264 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.252 264 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.252 264 G C 0.690 175.620 174.900 0.051 0.000 0.994 264 G CA 0.753 45.890 45.100 0.061 0.000 0.698 264 G HN 0.547 nan 8.290 nan 0.000 0.521 265 E N -0.617 119.620 120.200 0.062 0.000 2.201 265 E HA 0.080 4.427 4.350 -0.005 0.000 0.193 265 E C 1.370 178.006 176.600 0.059 0.000 0.957 265 E CA 0.471 56.906 56.400 0.058 0.000 0.858 265 E CB 0.175 29.914 29.700 0.066 0.000 0.816 265 E HN 0.728 nan 8.360 nan 0.000 0.475 266 Q N 0.563 120.411 119.800 0.079 0.000 2.252 266 Q HA 0.507 4.844 4.340 -0.005 0.000 0.256 266 Q C -0.152 175.917 176.000 0.115 0.000 1.020 266 Q CA -0.546 55.307 55.803 0.084 0.000 0.913 266 Q CB 1.903 30.698 28.738 0.095 0.000 1.286 266 Q HN 0.025 nan 8.270 nan 0.000 0.480 267 L N -0.017 121.253 121.223 0.079 0.000 2.347 267 L HA 0.720 5.057 4.340 -0.005 0.000 0.268 267 L C -0.603 176.267 176.870 -0.000 0.000 1.019 267 L CA -1.117 53.771 54.840 0.080 0.000 0.806 267 L CB 1.595 43.658 42.059 0.007 0.000 1.339 267 L HN 0.291 nan 8.230 nan 0.000 0.463 268 V N -0.216 119.637 119.914 -0.101 0.000 2.733 268 V HA 0.391 4.508 4.120 -0.005 0.000 0.306 268 V C -0.890 174.912 176.094 -0.486 0.000 1.084 268 V CA -0.553 61.476 62.300 -0.451 0.000 0.905 268 V CB 1.987 33.282 31.823 -0.880 0.000 1.010 268 V HN 0.816 nan 8.190 nan 0.000 0.424 269 c N 4.107 122.322 118.600 -0.642 0.000 2.634 269 c HA 0.775 5.342 4.570 -0.005 0.000 0.313 269 c C -0.886 172.859 174.090 -0.576 0.000 1.198 269 c CA -0.808 55.271 56.329 -0.417 0.000 1.605 269 c CB 1.759 44.133 42.510 -0.226 0.000 2.196 269 c HN 0.876 nan 8.230 nan 0.000 0.486 270 W N 0.584 121.887 121.300 0.005 0.000 3.033 270 W HA 0.381 5.039 4.660 -0.004 0.000 0.336 270 W C -0.351 176.165 176.519 -0.005 0.000 1.173 270 W CA -0.546 56.802 57.345 0.004 0.000 1.185 270 W CB 1.140 30.602 29.460 0.003 0.000 1.425 270 W HN 0.672 nan 8.180 nan 0.000 0.536 271 Q N 1.362 121.299 119.800 0.230 0.000 2.283 271 Q HA 0.221 4.558 4.340 -0.005 0.000 0.301 271 Q C 0.568 176.644 176.000 0.127 0.000 1.063 271 Q CA 0.239 56.119 55.803 0.130 0.000 0.952 271 Q CB 0.687 29.488 28.738 0.105 0.000 1.166 271 Q HN 0.419 nan 8.270 nan 0.000 0.381 272 A N 3.331 126.202 122.820 0.086 0.000 2.608 272 A HA 0.180 4.497 4.320 -0.005 0.000 0.246 272 A C 1.277 178.911 177.584 0.083 0.000 0.998 272 A CA 0.930 53.013 52.037 0.077 0.000 0.796 272 A CB -0.735 18.294 19.000 0.049 0.000 0.895 272 A HN 1.287 nan 8.150 nan 0.000 0.508 273 G N 1.598 110.458 108.800 0.099 0.000 2.162 273 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.260 273 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.260 273 G C 0.761 175.703 174.900 0.069 0.000 0.976 273 G CA 1.272 46.429 45.100 0.095 0.000 0.655 273 G HN 2.388 nan 8.290 nan 0.000 0.533 274 T N -1.979 112.602 114.554 0.046 0.000 3.182 274 T HA 0.439 4.786 4.350 -0.005 0.000 0.277 274 T C 0.719 175.281 174.700 -0.231 0.000 1.013 274 T CA 0.864 62.951 62.100 -0.022 0.000 0.900 274 T CB 0.306 69.199 68.868 0.042 0.000 1.098 274 T HN 0.375 nan 8.240 nan 0.000 0.543 275 T N 5.881 120.218 114.554 -0.362 0.000 2.831 275 T HA 0.182 4.529 4.350 -0.005 0.000 0.291 275 T C -2.154 171.884 174.700 -1.104 0.000 0.981 275 T CA -0.595 60.904 62.100 -1.001 0.000 1.174 275 T CB 0.737 68.811 68.868 -1.324 0.000 0.929 275 T HN 0.237 nan 8.240 nan 0.000 0.532 276 P HA 0.091 nan 4.420 nan 0.000 0.225 276 P C 0.292 177.415 177.300 -0.295 0.000 1.768 276 P CA -0.297 62.454 63.100 -0.581 0.000 0.943 276 P CB -0.371 31.019 31.700 -0.516 0.000 1.936 277 W N 2.042 123.274 121.300 -0.114 0.000 2.305 277 W HA -0.264 4.394 4.660 -0.004 0.000 0.308 277 W C 2.315 178.901 176.519 0.112 0.000 1.226 277 W CA 1.367 58.714 57.345 0.003 0.000 1.253 277 W CB -1.204 28.234 29.460 -0.036 0.000 1.146 277 W HN 0.272 nan 8.180 nan 0.000 0.507 278 N N 1.939 120.792 118.700 0.256 0.000 2.364 278 N HA -0.172 4.566 4.740 -0.005 0.000 0.183 278 N C 1.531 177.098 175.510 0.096 0.000 1.022 278 N CA 1.827 54.971 53.050 0.156 0.000 0.883 278 N CB -1.028 37.492 38.487 0.055 0.000 0.965 278 N HN 0.451 nan 8.380 nan 0.000 0.438 279 I N -3.093 117.488 120.570 0.018 0.000 2.830 279 I HA 0.139 4.306 4.170 -0.005 0.000 0.263 279 I C -0.240 175.811 176.117 -0.111 0.000 1.230 279 I CA 0.071 61.310 61.300 -0.102 0.000 1.480 279 I CB -0.346 37.515 38.000 -0.232 0.000 1.095 279 I HN -0.238 nan 8.210 nan 0.000 0.455 280 F N 3.893 123.954 119.950 0.185 0.000 2.394 280 F HA 0.524 5.048 4.527 -0.005 0.000 0.340 280 F C -1.968 174.003 175.800 0.284 0.000 1.105 280 F CA -2.766 55.411 58.000 0.295 0.000 1.124 280 F CB 0.426 39.626 39.000 0.333 0.000 1.145 280 F HN -0.106 nan 8.300 nan 0.000 0.505 281 P HA 0.219 nan 4.420 nan 0.000 0.276 281 P C -0.736 176.801 177.300 0.394 0.000 1.252 281 P CA -0.318 62.984 63.100 0.336 0.000 0.802 281 P CB 1.476 33.322 31.700 0.242 0.000 1.035 282 V N -0.672 119.399 119.914 0.260 0.000 2.953 282 V HA 0.489 4.606 4.120 -0.005 0.000 0.304 282 V C 0.108 176.317 176.094 0.191 0.000 1.073 282 V CA -0.529 61.915 62.300 0.239 0.000 1.064 282 V CB 0.293 32.200 31.823 0.141 0.000 1.047 282 V HN 0.296 nan 8.190 nan 0.000 0.478 283 I N 2.421 123.095 120.570 0.173 0.000 2.447 283 I HA 0.442 4.610 4.170 -0.005 0.000 0.287 283 I C -0.113 176.016 176.117 0.021 0.000 1.023 283 I CA -0.115 61.231 61.300 0.077 0.000 1.083 283 I CB 1.950 39.979 38.000 0.049 0.000 1.245 283 I HN 0.694 nan 8.210 nan 0.000 0.434 284 S N 7.020 122.696 115.700 -0.041 0.000 2.475 284 S HA 0.663 5.130 4.470 -0.005 0.000 0.298 284 S C -0.417 174.074 174.600 -0.182 0.000 1.119 284 S CA -0.645 57.471 58.200 -0.139 0.000 1.085 284 S CB 1.391 64.474 63.200 -0.195 0.000 1.028 284 S HN 0.357 nan 8.310 nan 0.000 0.489 285 L N 3.345 124.398 121.223 -0.282 0.000 2.325 285 L HA 0.471 4.809 4.340 -0.005 0.000 0.281 285 L C -1.330 175.275 176.870 -0.442 0.000 1.004 285 L CA -0.792 53.862 54.840 -0.309 0.000 0.823 285 L CB 0.818 42.691 42.059 -0.310 0.000 1.236 285 L HN 0.629 nan 8.230 nan 0.000 0.415 286 Y N 3.897 123.941 120.300 -0.426 0.000 2.336 286 Y HA 0.423 4.970 4.550 -0.005 0.000 0.335 286 Y C 0.157 175.755 175.900 -0.502 0.000 1.046 286 Y CA -0.140 57.682 58.100 -0.464 0.000 1.198 286 Y CB 0.979 39.209 38.460 -0.383 0.000 1.182 286 Y HN 0.370 nan 8.280 nan 0.000 0.502 287 L N 4.457 125.276 121.223 -0.674 0.000 2.325 287 L HA 0.451 4.788 4.340 -0.005 0.000 0.278 287 L C 0.160 176.739 176.870 -0.485 0.000 1.023 287 L CA -1.049 53.392 54.840 -0.665 0.000 0.811 287 L CB 1.576 43.038 42.059 -0.995 0.000 1.249 287 L HN 0.629 nan 8.230 nan 0.000 0.431 288 M N 1.692 121.180 119.600 -0.187 0.000 2.261 288 M HA 0.148 4.625 4.480 -0.005 0.000 0.350 288 M C 0.521 176.868 176.300 0.078 0.000 1.343 288 M CA 0.397 55.682 55.300 -0.025 0.000 1.003 288 M CB 0.576 33.199 32.600 0.038 0.000 1.848 288 M HN 0.702 nan 8.290 nan 0.000 0.456 289 G N 3.195 112.103 108.800 0.181 0.000 2.543 289 G HA2 0.202 4.159 3.960 -0.005 0.000 0.290 289 G HA3 0.202 4.159 3.960 -0.005 0.000 0.290 289 G C 0.166 175.231 174.900 0.275 0.000 1.310 289 G CA -0.428 44.890 45.100 0.363 0.000 1.025 289 G HN 0.866 nan 8.290 nan 0.000 0.502 290 E N -1.436 118.931 120.200 0.278 0.000 2.250 290 E HA 0.036 4.384 4.350 -0.005 0.000 0.192 290 E C 0.584 177.262 176.600 0.130 0.000 0.986 290 E CA 0.224 56.730 56.400 0.177 0.000 0.849 290 E CB 0.486 30.272 29.700 0.144 0.000 0.797 290 E HN 0.073 nan 8.360 nan 0.000 0.482 291 V N 2.135 122.139 119.914 0.150 0.000 2.617 291 V HA 0.084 4.201 4.120 -0.005 0.000 0.298 291 V C 0.198 176.357 176.094 0.108 0.000 1.048 291 V CA -0.501 61.867 62.300 0.113 0.000 0.964 291 V CB 1.774 33.666 31.823 0.115 0.000 1.004 291 V HN 0.101 nan 8.190 nan 0.000 0.466 292 T N 4.587 119.189 114.554 0.080 0.000 2.908 292 T HA 0.064 4.411 4.350 -0.005 0.000 0.301 292 T C 0.745 175.490 174.700 0.075 0.000 1.019 292 T CA 0.093 62.235 62.100 0.070 0.000 1.152 292 T CB -0.215 68.684 68.868 0.051 0.000 0.966 292 T HN 0.795 nan 8.240 nan 0.000 0.540 293 N N 0.466 119.210 118.700 0.073 0.000 2.741 293 N HA -0.155 4.583 4.740 -0.005 0.000 0.251 293 N C -0.231 175.335 175.510 0.094 0.000 1.112 293 N CA 0.963 54.055 53.050 0.070 0.000 0.750 293 N CB -0.638 37.883 38.487 0.056 0.000 1.119 293 N HN 0.815 nan 8.380 nan 0.000 0.561 294 Q N 0.889 120.762 119.800 0.121 0.000 2.330 294 Q HA 0.543 4.880 4.340 -0.005 0.000 0.269 294 Q C -0.464 175.654 176.000 0.197 0.000 1.022 294 Q CA -0.256 55.645 55.803 0.163 0.000 0.796 294 Q CB 1.621 30.469 28.738 0.184 0.000 1.271 294 Q HN 0.292 nan 8.270 nan 0.000 0.450 295 S N 3.020 118.849 115.700 0.215 0.000 2.806 295 S HA 0.911 5.378 4.470 -0.005 0.000 0.315 295 S C -0.501 174.259 174.600 0.268 0.000 1.127 295 S CA -0.599 57.717 58.200 0.192 0.000 0.918 295 S CB 1.273 64.550 63.200 0.129 0.000 1.240 295 S HN 0.568 nan 8.310 nan 0.000 0.552 296 F N -1.484 118.492 119.950 0.045 0.000 2.662 296 F HA 0.861 5.386 4.527 -0.004 0.000 0.312 296 F C -0.886 174.737 175.800 -0.294 0.000 1.113 296 F CA -1.302 56.585 58.000 -0.190 0.000 0.951 296 F CB 1.270 39.885 39.000 -0.641 0.000 1.344 296 F HN 0.924 nan 8.300 nan 0.000 0.462 297 R N 2.372 122.688 120.500 -0.307 0.000 2.740 297 R HA 0.865 5.202 4.340 -0.005 0.000 0.282 297 R C -1.391 174.660 176.300 -0.417 0.000 0.969 297 R CA -0.970 54.693 56.100 -0.728 0.000 0.918 297 R CB 2.440 31.822 30.300 -1.529 0.000 1.175 297 R HN 0.965 nan 8.270 nan 0.000 0.464 298 I N -0.782 119.492 120.570 -0.493 0.000 2.433 298 I HA 0.537 4.704 4.170 -0.005 0.000 0.292 298 I C -1.094 174.937 176.117 -0.143 0.000 1.001 298 I CA -0.741 60.318 61.300 -0.401 0.000 1.119 298 I CB 2.527 39.946 38.000 -0.967 0.000 1.289 298 I HN 0.547 nan 8.210 nan 0.000 0.438 299 T N 7.532 122.150 114.554 0.106 0.000 2.786 299 T HA 0.572 4.919 4.350 -0.005 0.000 0.283 299 T C 0.014 174.817 174.700 0.171 0.000 0.992 299 T CA -0.435 61.722 62.100 0.094 0.000 0.954 299 T CB 1.194 70.074 68.868 0.019 0.000 0.934 299 T HN 0.631 nan 8.240 nan 0.000 0.440 300 I N 1.004 121.666 120.570 0.154 0.000 2.793 300 I HA 0.703 4.870 4.170 -0.005 0.000 0.313 300 I C -0.684 175.492 176.117 0.099 0.000 0.998 300 I CA -1.241 60.101 61.300 0.070 0.000 1.140 300 I CB 0.942 39.013 38.000 0.119 0.000 1.327 300 I HN 0.392 nan 8.210 nan 0.000 0.491 301 L N 2.424 123.654 121.223 0.011 0.000 2.331 301 L HA 0.490 4.827 4.340 -0.005 0.000 0.268 301 L C -1.491 175.228 176.870 -0.252 0.000 1.015 301 L CA -1.756 53.070 54.840 -0.024 0.000 0.807 301 L CB 1.355 43.358 42.059 -0.094 0.000 1.293 301 L HN 0.425 nan 8.230 nan 0.000 0.451 302 P HA -0.188 nan 4.420 nan 0.000 0.218 302 P C 0.968 177.883 177.300 -0.642 0.000 1.148 302 P CA 1.231 63.696 63.100 -1.058 0.000 0.822 302 P CB 0.268 31.805 31.700 -0.270 0.000 0.784 303 Q N -0.515 118.956 119.800 -0.548 0.000 2.297 303 Q HA -0.187 4.150 4.340 -0.005 0.000 0.208 303 Q C 2.252 178.079 176.000 -0.289 0.000 0.981 303 Q CA 1.594 57.014 55.803 -0.639 0.000 0.876 303 Q CB -0.542 27.721 28.738 -0.792 0.000 0.921 303 Q HN 0.332 nan 8.270 nan 0.000 0.446 304 Q N -1.851 117.802 119.800 -0.246 0.000 2.226 304 Q HA -0.030 4.307 4.340 -0.005 0.000 0.199 304 Q C 1.098 177.092 176.000 -0.009 0.000 0.945 304 Q CA 0.927 56.677 55.803 -0.088 0.000 0.861 304 Q CB 0.152 28.866 28.738 -0.039 0.000 0.953 304 Q HN 0.691 nan 8.270 nan 0.000 0.490 305 Y N -1.841 118.464 120.300 0.010 0.000 2.457 305 Y HA 0.420 4.967 4.550 -0.005 0.000 0.263 305 Y C -0.181 175.713 175.900 -0.011 0.000 1.164 305 Y CA -0.383 57.702 58.100 -0.025 0.000 1.274 305 Y CB -0.002 38.435 38.460 -0.039 0.000 1.097 305 Y HN -0.185 nan 8.280 nan 0.000 0.523 306 L N 3.204 124.384 121.223 -0.071 0.000 2.287 306 L HA 0.422 4.759 4.340 -0.005 0.000 0.280 306 L C 0.017 177.002 176.870 0.192 0.000 1.055 306 L CA -0.395 54.474 54.840 0.047 0.000 0.863 306 L CB 0.814 42.749 42.059 -0.206 0.000 1.245 306 L HN 0.078 nan 8.230 nan 0.000 0.432 307 R N 4.864 125.499 120.500 0.225 0.000 2.296 307 R HA 0.219 4.557 4.340 -0.005 0.000 0.323 307 R C -2.193 174.307 176.300 0.333 0.000 1.067 307 R CA -1.558 54.681 56.100 0.231 0.000 0.946 307 R CB 0.771 31.150 30.300 0.132 0.000 0.991 307 R HN 0.274 nan 8.270 nan 0.000 0.448 308 P HA 0.018 nan 4.420 nan 0.000 0.271 308 P C -0.394 176.916 177.300 0.017 0.000 1.216 308 P CA 0.062 63.242 63.100 0.135 0.000 0.771 308 P CB 1.121 32.919 31.700 0.163 0.000 0.864 316 Q N 0.308 120.102 119.800 -0.011 0.000 2.206 316 Q HA 0.347 4.684 4.340 -0.005 0.000 0.265 316 Q C -1.315 174.688 176.000 0.004 0.000 0.866 316 Q CA -0.100 55.702 55.803 -0.001 0.000 1.073 316 Q CB 0.333 29.073 28.738 0.004 0.000 1.165 316 Q HN 0.355 nan 8.270 nan 0.000 0.465 317 D N 0.362 120.757 120.400 -0.009 0.000 2.457 317 D HA 0.234 4.871 4.640 -0.005 0.000 0.240 317 D C -1.028 175.257 176.300 -0.026 0.000 1.041 317 D CA -0.469 53.530 54.000 -0.002 0.000 0.861 317 D CB 1.635 42.421 40.800 -0.024 0.000 1.394 317 D HN -0.106 nan 8.370 nan 0.000 0.473 318 D N 0.816 121.219 120.400 0.004 0.000 2.313 318 D HA 0.287 4.924 4.640 -0.005 0.000 0.239 318 D C -0.440 175.713 176.300 -0.244 0.000 1.142 318 D CA -0.063 53.876 54.000 -0.101 0.000 0.847 318 D CB 0.499 41.325 40.800 0.042 0.000 1.082 318 D HN 0.156 nan 8.370 nan 0.000 0.480 319 c N 2.869 121.199 118.600 -0.451 0.000 2.493 319 c HA 0.647 5.214 4.570 -0.005 0.000 0.326 319 c C -0.553 173.182 174.090 -0.592 0.000 1.200 319 c CA -0.753 55.351 56.329 -0.376 0.000 1.739 319 c CB 0.088 42.486 42.510 -0.185 0.000 2.300 319 c HN 0.533 nan 8.230 nan 0.000 0.500 320 Y N 0.211 120.552 120.300 0.069 0.000 2.581 320 Y HA 0.597 5.144 4.550 -0.005 0.000 0.345 320 Y C -0.153 175.830 175.900 0.137 0.000 1.036 320 Y CA -0.933 57.236 58.100 0.116 0.000 1.042 320 Y CB 1.388 39.944 38.460 0.160 0.000 1.289 320 Y HN 0.581 nan 8.280 nan 0.000 0.471 321 K N 1.679 122.254 120.400 0.292 0.000 2.292 321 K HA 0.459 4.776 4.320 -0.005 0.000 0.257 321 K C -1.417 175.279 176.600 0.160 0.000 0.940 321 K CA -0.659 55.742 56.287 0.189 0.000 0.811 321 K CB 0.951 33.514 32.500 0.104 0.000 1.120 321 K HN 0.571 nan 8.250 nan 0.000 0.428 322 F N 3.905 123.705 119.950 -0.250 0.000 2.557 322 F HA 0.171 4.695 4.527 -0.005 0.000 0.384 322 F C 0.374 176.143 175.800 -0.052 0.000 1.057 322 F CA 0.090 57.906 58.000 -0.307 0.000 1.169 322 F CB 0.578 39.074 39.000 -0.841 0.000 1.070 322 F HN 0.704 nan 8.300 nan 0.000 0.554 323 A N 7.629 130.270 122.820 -0.298 0.000 2.507 323 A HA 0.372 4.689 4.320 -0.005 0.000 0.270 323 A C 0.242 177.621 177.584 -0.342 0.000 1.318 323 A CA -0.252 51.659 52.037 -0.210 0.000 0.924 323 A CB -0.911 18.070 19.000 -0.031 0.000 1.061 323 A HN 0.619 nan 8.150 nan 0.000 0.516 324 I N 1.353 121.437 120.570 -0.810 0.000 2.378 324 I HA 0.391 4.559 4.170 -0.005 0.000 0.291 324 I C 0.263 176.337 176.117 -0.073 0.000 0.992 324 I CA -0.275 60.738 61.300 -0.477 0.000 1.154 324 I CB 2.044 39.686 38.000 -0.597 0.000 1.315 324 I HN 0.320 nan 8.210 nan 0.000 0.448 325 S N 4.461 120.183 115.700 0.037 0.000 2.697 325 S HA 0.453 4.920 4.470 -0.005 0.000 0.289 325 S C -0.880 173.463 174.600 -0.428 0.000 1.149 325 S CA -0.930 57.191 58.200 -0.132 0.000 0.850 325 S CB 1.798 64.918 63.200 -0.133 0.000 1.151 325 S HN 0.616 nan 8.310 nan 0.000 0.491 326 Q N 0.526 119.822 119.800 -0.839 0.000 2.314 326 Q HA 0.538 4.875 4.340 -0.005 0.000 0.258 326 Q C -0.722 175.107 176.000 -0.285 0.000 0.954 326 Q CA -0.092 55.280 55.803 -0.718 0.000 0.890 326 Q CB 0.938 29.254 28.738 -0.703 0.000 1.210 326 Q HN 0.725 nan 8.270 nan 0.000 0.410 327 S N 0.916 116.519 115.700 -0.162 0.000 2.548 327 S HA 0.427 4.895 4.470 -0.005 0.000 0.286 327 S C -0.071 174.481 174.600 -0.081 0.000 1.098 327 S CA -0.204 57.935 58.200 -0.102 0.000 0.930 327 S CB 1.547 64.702 63.200 -0.074 0.000 1.070 327 S HN 0.721 nan 8.310 nan 0.000 0.480 328 S N 0.913 116.561 115.700 -0.087 0.000 2.578 328 S HA 0.085 4.552 4.470 -0.005 0.000 0.228 328 S C 0.954 175.465 174.600 -0.149 0.000 1.022 328 S CA 0.513 58.656 58.200 -0.096 0.000 0.967 328 S CB -0.141 63.021 63.200 -0.064 0.000 0.914 328 S HN 0.845 nan 8.310 nan 0.000 0.515 329 T N -0.740 113.735 114.554 -0.132 0.000 3.251 329 T HA 0.603 4.950 4.350 -0.005 0.000 0.259 329 T C 0.994 175.584 174.700 -0.183 0.000 0.998 329 T CA 0.180 62.190 62.100 -0.150 0.000 0.905 329 T CB -0.327 68.474 68.868 -0.112 0.000 1.067 329 T HN 1.250 nan 8.240 nan 0.000 0.569 330 G N 1.041 109.730 108.800 -0.185 0.000 2.610 330 G HA2 -0.071 3.886 3.960 -0.005 0.000 0.304 330 G HA3 -0.071 3.886 3.960 -0.005 0.000 0.304 330 G C -0.468 174.384 174.900 -0.081 0.000 1.309 330 G CA -0.652 44.358 45.100 -0.149 0.000 0.906 330 G HN 0.486 nan 8.290 nan 0.000 0.521 331 T N 0.322 114.852 114.554 -0.040 0.000 2.832 331 T HA 0.492 4.839 4.350 -0.005 0.000 0.296 331 T C 0.326 175.005 174.700 -0.036 0.000 0.968 331 T CA 0.041 62.136 62.100 -0.010 0.000 1.107 331 T CB 1.375 70.259 68.868 0.027 0.000 0.916 331 T HN 1.081 nan 8.240 nan 0.000 0.517 332 V N 5.415 125.316 119.914 -0.022 0.000 2.326 332 V HA 0.273 4.390 4.120 -0.005 0.000 0.281 332 V C 0.214 176.323 176.094 0.026 0.000 1.015 332 V CA -0.631 61.660 62.300 -0.015 0.000 0.823 332 V CB 1.046 32.855 31.823 -0.024 0.000 1.009 332 V HN 0.930 nan 8.190 nan 0.000 0.436 333 M N 4.663 124.293 119.600 0.050 0.000 3.254 333 M HA 0.274 4.751 4.480 -0.005 0.000 0.257 333 M C 1.146 177.515 176.300 0.114 0.000 1.490 333 M CA 0.241 55.592 55.300 0.085 0.000 1.620 333 M CB 0.003 32.666 32.600 0.105 0.000 1.157 333 M HN 0.803 nan 8.290 nan 0.000 0.541 334 G N 0.558 109.415 108.800 0.095 0.000 2.504 334 G HA2 0.410 4.367 3.960 -0.005 0.000 0.257 334 G HA3 0.410 4.367 3.960 -0.005 0.000 0.257 334 G C 0.955 175.931 174.900 0.127 0.000 1.451 334 G CA 0.109 45.271 45.100 0.104 0.000 1.059 334 G HN 0.652 nan 8.290 nan 0.000 0.550 335 A N -1.502 121.397 122.820 0.131 0.000 1.940 335 A HA -0.020 4.298 4.320 -0.005 0.000 0.219 335 A C 2.554 180.219 177.584 0.135 0.000 1.176 335 A CA 2.007 54.137 52.037 0.155 0.000 0.631 335 A CB -0.760 18.367 19.000 0.213 0.000 0.814 335 A HN 0.499 nan 8.150 nan 0.000 0.446 336 V N 0.304 120.287 119.914 0.115 0.000 2.324 336 V HA -0.294 3.823 4.120 -0.005 0.000 0.250 336 V C 2.389 178.555 176.094 0.121 0.000 1.060 336 V CA 2.019 64.382 62.300 0.105 0.000 1.042 336 V CB -0.556 31.321 31.823 0.090 0.000 0.650 336 V HN 0.548 nan 8.190 nan 0.000 0.450 337 I N -1.045 119.619 120.570 0.156 0.000 2.339 337 I HA -0.116 4.051 4.170 -0.005 0.000 0.245 337 I C 2.357 178.664 176.117 0.316 0.000 1.096 337 I CA 1.566 63.015 61.300 0.248 0.000 1.408 337 I CB -0.706 37.439 38.000 0.242 0.000 1.092 337 I HN 0.304 nan 8.210 nan 0.000 0.423 338 M N 0.078 119.828 119.600 0.250 0.000 2.358 338 M HA -0.176 4.301 4.480 -0.005 0.000 0.264 338 M C 1.609 177.983 176.300 0.123 0.000 1.064 338 M CA 1.382 56.822 55.300 0.234 0.000 1.093 338 M CB -0.414 32.272 32.600 0.144 0.000 1.401 338 M HN 0.191 nan 8.290 nan 0.000 0.440 339 E N -0.200 120.038 120.200 0.062 0.000 2.482 339 E HA -0.034 4.313 4.350 -0.005 0.000 0.196 339 E C 1.841 178.381 176.600 -0.100 0.000 1.047 339 E CA 0.354 56.761 56.400 0.011 0.000 0.869 339 E CB 0.016 29.752 29.700 0.059 0.000 0.836 339 E HN 0.579 nan 8.360 nan 0.000 0.520 340 G N -0.030 108.563 108.800 -0.345 0.000 2.887 340 G HA2 0.102 4.059 3.960 -0.005 0.000 0.211 340 G HA3 0.102 4.059 3.960 -0.005 0.000 0.211 340 G C 0.157 174.392 174.900 -1.109 0.000 1.152 340 G CA -0.075 44.485 45.100 -0.899 0.000 0.769 340 G HN -0.002 nan 8.290 nan 0.000 0.541 341 F N -2.215 117.766 119.950 0.051 0.000 2.629 341 F HA 0.479 5.002 4.527 -0.005 0.000 0.316 341 F C -0.973 174.887 175.800 0.101 0.000 1.081 341 F CA -1.786 56.261 58.000 0.079 0.000 0.954 341 F CB 1.394 40.486 39.000 0.153 0.000 1.337 341 F HN -0.120 nan 8.300 nan 0.000 0.474 342 Y N 2.215 122.593 120.300 0.129 0.000 2.404 342 Y HA 0.593 5.140 4.550 -0.005 0.000 0.344 342 Y C -0.842 174.939 175.900 -0.198 0.000 0.995 342 Y CA -1.304 56.781 58.100 -0.024 0.000 1.201 342 Y CB 0.628 39.076 38.460 -0.019 0.000 1.151 342 Y HN 0.297 nan 8.280 nan 0.000 0.517 343 V N 7.729 127.350 119.914 -0.488 0.000 2.347 343 V HA 0.300 4.417 4.120 -0.005 0.000 0.280 343 V C -0.557 174.998 176.094 -0.897 0.000 1.021 343 V CA -0.979 60.838 62.300 -0.805 0.000 0.847 343 V CB 1.198 32.617 31.823 -0.672 0.000 0.990 343 V HN 0.540 nan 8.190 nan 0.000 0.444 344 V N 5.835 125.144 119.914 -1.008 0.000 2.364 344 V HA 0.382 4.499 4.120 -0.005 0.000 0.272 344 V C -0.228 175.393 176.094 -0.787 0.000 1.036 344 V CA -0.263 61.577 62.300 -0.768 0.000 0.880 344 V CB 0.859 32.334 31.823 -0.580 0.000 0.991 344 V HN 0.709 nan 8.190 nan 0.000 0.460 345 F N 2.874 122.294 119.950 -0.885 0.000 2.499 345 F HA 0.256 4.780 4.527 -0.005 0.000 0.353 345 F C 0.858 176.301 175.800 -0.594 0.000 1.196 345 F CA -0.403 57.021 58.000 -0.960 0.000 1.244 345 F CB 0.372 38.253 39.000 -1.865 0.000 1.577 345 F HN 0.434 nan 8.300 nan 0.000 0.614 346 D N 2.898 123.181 120.400 -0.196 0.000 2.508 346 D HA 0.088 4.725 4.640 -0.005 0.000 0.224 346 D C 1.382 177.695 176.300 0.021 0.000 1.171 346 D CA 0.133 54.088 54.000 -0.075 0.000 1.006 346 D CB 0.277 41.031 40.800 -0.076 0.000 1.073 346 D HN 0.440 nan 8.370 nan 0.000 0.513 347 R N 1.703 122.252 120.500 0.083 0.000 2.075 347 R HA -0.079 4.259 4.340 -0.005 0.000 0.232 347 R C 2.171 178.574 176.300 0.173 0.000 1.126 347 R CA 1.309 57.547 56.100 0.229 0.000 0.963 347 R CB -0.085 30.390 30.300 0.293 0.000 0.858 347 R HN 0.363 nan 8.270 nan 0.000 0.435 348 A N 1.307 124.201 122.820 0.123 0.000 1.917 348 A HA -0.195 4.122 4.320 -0.005 0.000 0.219 348 A C 1.768 179.378 177.584 0.043 0.000 1.182 348 A CA 1.534 53.622 52.037 0.086 0.000 0.633 348 A CB -0.258 18.781 19.000 0.064 0.000 0.819 348 A HN 0.247 nan 8.150 nan 0.000 0.448 349 R N -1.927 118.577 120.500 0.007 0.000 2.546 349 R HA 0.238 4.575 4.340 -0.005 0.000 0.320 349 R C -0.098 176.197 176.300 -0.008 0.000 1.021 349 R CA 0.104 56.184 56.100 -0.033 0.000 1.088 349 R CB 0.172 30.400 30.300 -0.120 0.000 1.278 349 R HN 0.467 nan 8.270 nan 0.000 0.557 350 K N 1.943 122.374 120.400 0.053 0.000 3.257 350 K HA -0.230 4.087 4.320 -0.005 0.000 0.270 350 K C -1.095 175.557 176.600 0.086 0.000 0.984 350 K CA 0.851 57.191 56.287 0.088 0.000 0.739 350 K CB -0.652 31.880 32.500 0.054 0.000 1.351 350 K HN 0.462 nan 8.250 nan 0.000 0.463 351 R N -0.529 120.018 120.500 0.079 0.000 2.716 351 R HA 0.603 4.940 4.340 -0.005 0.000 0.271 351 R C -0.988 175.362 176.300 0.083 0.000 1.028 351 R CA -1.160 55.001 56.100 0.101 0.000 0.883 351 R CB 1.097 31.431 30.300 0.057 0.000 1.250 351 R HN 0.058 nan 8.270 nan 0.000 0.465 352 I N 1.196 121.824 120.570 0.097 0.000 2.418 352 I HA 0.417 4.585 4.170 -0.005 0.000 0.287 352 I C 0.139 176.143 176.117 -0.189 0.000 1.008 352 I CA -0.833 60.352 61.300 -0.191 0.000 1.104 352 I CB 2.238 40.042 38.000 -0.326 0.000 1.264 352 I HN 0.871 nan 8.210 nan 0.000 0.438 353 G N 5.460 113.920 108.800 -0.566 0.000 2.400 353 G HA2 0.653 4.610 3.960 -0.005 0.000 0.301 353 G HA3 0.653 4.610 3.960 -0.005 0.000 0.301 353 G C -1.219 173.097 174.900 -0.973 0.000 1.154 353 G CA -0.144 44.328 45.100 -1.047 0.000 0.852 353 G HN 0.347 nan 8.290 nan 0.000 0.511 354 F N 0.440 120.013 119.950 -0.628 0.000 2.556 354 F HA 0.704 5.228 4.527 -0.005 0.000 0.314 354 F C 0.376 175.961 175.800 -0.358 0.000 1.106 354 F CA -0.523 57.211 58.000 -0.443 0.000 0.911 354 F CB 2.729 41.489 39.000 -0.400 0.000 1.190 354 F HN 0.717 nan 8.300 nan 0.000 0.448 355 A N 1.700 124.507 122.820 -0.021 0.000 2.539 355 A HA 0.748 5.066 4.320 -0.005 0.000 0.296 355 A C -1.279 176.506 177.584 0.334 0.000 1.073 355 A CA -0.856 51.229 52.037 0.081 0.000 0.700 355 A CB 1.138 20.034 19.000 -0.174 0.000 1.296 355 A HN 0.467 nan 8.150 nan 0.000 0.405 356 V N 1.575 121.683 119.914 0.322 0.000 2.720 356 V HA 0.172 4.290 4.120 -0.005 0.000 0.307 356 V C 1.202 177.438 176.094 0.236 0.000 1.071 356 V CA 0.646 63.090 62.300 0.240 0.000 1.199 356 V CB 1.193 33.096 31.823 0.133 0.000 0.900 356 V HN 0.927 nan 8.190 nan 0.000 0.494 357 S N 3.876 119.663 115.700 0.145 0.000 2.523 357 S HA 0.435 4.902 4.470 -0.005 0.000 0.275 357 S C 1.137 175.876 174.600 0.231 0.000 1.281 357 S CA -0.200 58.119 58.200 0.198 0.000 1.050 357 S CB 1.295 64.577 63.200 0.136 0.000 0.937 357 S HN 0.994 nan 8.310 nan 0.000 0.492 358 A N 3.301 126.193 122.820 0.121 0.000 2.209 358 A HA 0.024 4.341 4.320 -0.005 0.000 0.212 358 A C 1.839 179.444 177.584 0.035 0.000 1.158 358 A CA 1.035 53.106 52.037 0.058 0.000 0.742 358 A CB -1.087 17.901 19.000 -0.021 0.000 0.790 358 A HN 1.203 nan 8.150 nan 0.000 0.472 359 c N -1.366 117.265 118.600 0.052 0.000 3.336 359 c HA 0.305 4.872 4.570 -0.005 0.000 0.291 359 c C 1.011 175.101 174.090 0.000 0.000 1.363 359 c CA -0.029 56.305 56.329 0.008 0.000 1.737 359 c CB -1.554 40.961 42.510 0.009 0.000 2.274 359 c HN 0.694 nan 8.230 nan 0.000 0.663 360 H N 1.295 120.364 119.070 -0.002 0.000 2.871 360 H HA 0.390 4.943 4.556 -0.005 0.000 0.355 360 H C -0.748 174.590 175.328 0.017 0.000 1.092 360 H CA 0.372 56.403 56.048 -0.029 0.000 1.420 360 H CB 0.683 30.383 29.762 -0.105 0.000 1.400 360 H HN 0.187 nan 8.280 nan 0.000 0.604 361 V N 5.506 125.367 119.914 -0.088 0.000 2.461 361 V HA 0.208 4.325 4.120 -0.005 0.000 0.275 361 V C 0.093 176.070 176.094 -0.195 0.000 1.047 361 V CA 0.148 62.315 62.300 -0.221 0.000 0.955 361 V CB -0.030 31.686 31.823 -0.179 0.000 0.988 361 V HN 1.063 nan 8.190 nan 0.000 0.471 362 H N 1.670 120.514 119.070 -0.377 0.000 2.933 362 H HA 0.782 5.335 4.556 -0.005 0.000 0.310 362 H C -1.027 174.099 175.328 -0.335 0.000 1.351 362 H CA -1.098 54.753 56.048 -0.328 0.000 1.137 362 H CB 1.112 30.758 29.762 -0.194 0.000 1.853 362 H HN 0.547 nan 8.280 nan 0.000 0.539 363 D N -1.337 118.958 120.400 -0.176 0.000 2.595 363 D HA 0.130 4.767 4.640 -0.005 0.000 0.268 363 D C 0.875 177.148 176.300 -0.044 0.000 1.181 363 D CA -0.526 53.372 54.000 -0.170 0.000 1.085 363 D CB 0.575 41.332 40.800 -0.073 0.000 1.186 363 D HN 0.869 nan 8.370 nan 0.000 0.621 364 E N -1.134 118.940 120.200 -0.209 0.000 2.427 364 E HA -0.014 4.334 4.350 -0.005 0.000 0.196 364 E C 0.692 177.056 176.600 -0.393 0.000 1.028 364 E CA 0.598 56.788 56.400 -0.349 0.000 0.864 364 E CB -0.367 28.992 29.700 -0.569 0.000 0.813 364 E HN 0.492 nan 8.360 nan 0.000 0.514 365 F N 0.502 120.489 119.950 0.062 0.000 2.653 365 F HA 0.380 4.905 4.527 -0.005 0.000 0.288 365 F C 1.119 176.948 175.800 0.049 0.000 1.121 365 F CA -0.374 57.657 58.000 0.053 0.000 1.384 365 F CB 0.621 39.653 39.000 0.053 0.000 1.115 365 F HN -0.241 nan 8.300 nan 0.000 0.599 366 R N -0.573 120.052 120.500 0.209 0.000 2.725 366 R HA 0.564 4.901 4.340 -0.005 0.000 0.277 366 R C -1.041 175.304 176.300 0.075 0.000 0.987 366 R CA -0.533 55.645 56.100 0.130 0.000 0.901 366 R CB 2.304 32.682 30.300 0.130 0.000 1.207 366 R HN -0.204 nan 8.270 nan 0.000 0.463 367 T N 0.197 114.763 114.554 0.020 0.000 2.909 367 T HA 0.585 4.932 4.350 -0.005 0.000 0.299 367 T C -0.675 174.009 174.700 -0.027 0.000 1.073 367 T CA -0.372 61.715 62.100 -0.022 0.000 0.999 367 T CB 1.542 70.308 68.868 -0.170 0.000 1.098 367 T HN 0.694 nan 8.240 nan 0.000 0.477 368 A N 2.050 124.767 122.820 -0.172 0.000 2.475 368 A HA 0.686 5.003 4.320 -0.005 0.000 0.239 368 A C 0.459 177.946 177.584 -0.161 0.000 1.087 368 A CA 0.306 52.118 52.037 -0.375 0.000 0.779 368 A CB -0.406 17.990 19.000 -1.007 0.000 1.036 368 A HN 1.469 nan 8.150 nan 0.000 0.506 369 A N -0.332 122.511 122.820 0.039 0.000 2.587 369 A HA 0.652 4.969 4.320 -0.005 0.000 0.293 369 A C -1.265 176.420 177.584 0.168 0.000 1.087 369 A CA -0.378 51.714 52.037 0.093 0.000 0.692 369 A CB 1.589 20.612 19.000 0.039 0.000 1.291 369 A HN 1.498 nan 8.150 nan 0.000 0.407 370 V N 1.999 121.968 119.914 0.092 0.000 2.498 370 V HA 0.405 4.522 4.120 -0.005 0.000 0.283 370 V C -0.741 175.297 176.094 -0.093 0.000 1.015 370 V CA -0.217 62.080 62.300 -0.006 0.000 0.867 370 V CB 1.119 32.978 31.823 0.060 0.000 1.025 370 V HN 0.970 nan 8.190 nan 0.000 0.441 371 E N 2.238 122.320 120.200 -0.196 0.000 2.277 371 E HA 0.913 5.260 4.350 -0.005 0.000 0.266 371 E C 0.137 176.377 176.600 -0.601 0.000 0.901 371 E CA -0.603 55.653 56.400 -0.241 0.000 0.782 371 E CB 2.741 32.440 29.700 -0.002 0.000 1.228 371 E HN 0.842 nan 8.360 nan 0.000 0.424 372 G N 1.219 109.481 108.800 -0.896 0.000 2.356 372 G HA2 0.424 4.381 3.960 -0.005 0.000 0.294 372 G HA3 0.424 4.381 3.960 -0.005 0.000 0.294 372 G C -2.983 171.524 174.900 -0.656 0.000 1.423 372 G CA -0.837 43.454 45.100 -1.349 0.000 0.806 372 G HN 0.377 nan 8.290 nan 0.000 0.527 373 P HA 0.801 nan 4.420 nan 0.000 0.285 373 P C -1.500 175.385 177.300 -0.693 0.000 1.285 373 P CA -0.731 62.098 63.100 -0.452 0.000 0.854 373 P CB 1.369 33.114 31.700 0.074 0.000 1.180 374 F N -1.283 118.682 119.950 0.026 0.000 2.529 374 F HA 0.265 4.790 4.527 -0.004 0.000 0.320 374 F C 0.205 176.030 175.800 0.043 0.000 1.118 374 F CA -1.239 56.789 58.000 0.047 0.000 0.915 374 F CB 1.818 40.876 39.000 0.096 0.000 1.161 374 F HN -0.103 nan 8.300 nan 0.000 0.445 375 V N 2.876 122.902 119.914 0.187 0.000 2.425 375 V HA 0.141 4.258 4.120 -0.005 0.000 0.276 375 V C -0.020 176.130 176.094 0.093 0.000 1.017 375 V CA 0.569 62.938 62.300 0.115 0.000 1.062 375 V CB -0.055 31.815 31.823 0.078 0.000 0.997 375 V HN 0.814 nan 8.190 nan 0.000 0.476 376 T N 7.132 121.733 114.554 0.079 0.000 2.848 376 T HA 0.630 4.977 4.350 -0.005 0.000 0.285 376 T C -0.430 174.290 174.700 0.032 0.000 0.995 376 T CA -0.462 61.660 62.100 0.037 0.000 0.970 376 T CB 1.286 70.172 68.868 0.031 0.000 0.976 376 T HN 0.320 nan 8.240 nan 0.000 0.441 377 L N 2.252 123.484 121.223 0.014 0.000 2.334 377 L HA 0.508 4.845 4.340 -0.005 0.000 0.272 377 L C -0.127 176.750 176.870 0.012 0.000 1.020 377 L CA -0.971 53.879 54.840 0.016 0.000 0.812 377 L CB 0.911 42.977 42.059 0.011 0.000 1.264 377 L HN 0.659 nan 8.230 nan 0.000 0.439 378 D N 1.853 122.263 120.400 0.017 0.000 2.699 378 D HA -0.208 4.429 4.640 -0.005 0.000 0.239 378 D C 0.908 177.221 176.300 0.021 0.000 1.136 378 D CA 0.787 54.796 54.000 0.016 0.000 0.668 378 D CB -0.596 40.209 40.800 0.008 0.000 1.060 378 D HN 0.621 nan 8.370 nan 0.000 0.429 379 M N -0.410 119.207 119.600 0.029 0.000 2.319 379 M HA -0.109 4.368 4.480 -0.005 0.000 0.265 379 M C 1.972 178.298 176.300 0.043 0.000 1.068 379 M CA 0.995 56.316 55.300 0.036 0.000 1.118 379 M CB 0.041 32.666 32.600 0.042 0.000 1.395 379 M HN -0.009 nan 8.290 nan 0.000 0.435 380 E N 0.729 120.953 120.200 0.040 0.000 2.160 380 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 380 E C 1.177 177.801 176.600 0.040 0.000 0.991 380 E CA 1.136 57.560 56.400 0.041 0.000 0.810 380 E CB -0.458 29.261 29.700 0.031 0.000 0.742 380 E HN 0.541 nan 8.360 nan 0.000 0.466 381 D N 0.072 120.491 120.400 0.033 0.000 2.348 381 D HA -0.067 4.570 4.640 -0.005 0.000 0.216 381 D C 1.749 178.076 176.300 0.046 0.000 0.970 381 D CA 0.365 54.383 54.000 0.029 0.000 0.889 381 D CB -0.336 40.473 40.800 0.015 0.000 0.912 381 D HN 0.191 nan 8.370 nan 0.000 0.524 382 c N 0.805 119.440 118.600 0.059 0.000 2.450 382 c HA 0.133 4.700 4.570 -0.005 0.000 0.279 382 c C 1.738 175.901 174.090 0.121 0.000 1.335 382 c CA -0.049 56.329 56.329 0.082 0.000 1.749 382 c CB -1.059 41.505 42.510 0.090 0.000 1.963 382 c HN 0.270 nan 8.230 nan 0.000 0.501 383 G N -0.481 108.388 108.800 0.114 0.000 2.305 383 G HA2 0.266 4.223 3.960 -0.005 0.000 0.243 383 G HA3 0.266 4.223 3.960 -0.005 0.000 0.243 383 G C -0.751 174.256 174.900 0.178 0.000 1.288 383 G CA 0.186 45.373 45.100 0.146 0.000 0.901 383 G HN 0.506 nan 8.290 nan 0.000 0.516 384 Y N 3.072 123.434 120.300 0.105 0.000 2.352 384 Y HA 0.414 4.961 4.550 -0.005 0.000 0.326 384 Y C 0.393 176.356 175.900 0.105 0.000 1.166 384 Y CA -0.912 57.259 58.100 0.118 0.000 1.182 384 Y CB 1.039 39.611 38.460 0.188 0.000 1.216 384 Y HN 0.546 nan 8.280 nan 0.000 0.474 446 S N 0.486 116.072 115.700 -0.190 0.000 2.774 446 S HA 0.659 5.126 4.470 -0.005 0.000 0.297 446 S C -1.516 172.894 174.600 -0.318 0.000 1.143 446 S CA -0.579 57.550 58.200 -0.118 0.000 1.090 446 S CB 0.043 63.186 63.200 -0.096 0.000 1.019 446 S HN 0.208 nan 8.310 nan 0.000 0.482 447 F N 5.169 125.159 119.950 0.067 0.000 2.434 447 F HA 0.279 4.803 4.527 -0.004 0.000 0.316 447 F C 0.828 176.662 175.800 0.057 0.000 1.222 447 F CA -0.834 57.208 58.000 0.071 0.000 1.207 447 F CB 0.106 39.164 39.000 0.097 0.000 1.466 447 F HN 0.383 nan 8.300 nan 0.000 0.545 448 V N 0.000 119.986 119.914 0.120 0.000 2.409 448 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 448 V CA 0.000 62.351 62.300 0.085 0.000 1.235 448 V CB 0.000 31.845 31.823 0.036 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556