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 2f3e_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 LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.654 176.600 0.090 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.752 29.700 0.086 0.000 0.812 2 M N 0.960 120.609 119.600 0.081 0.000 2.414 2 M HA 0.166 4.594 4.480 -0.087 0.000 0.251 2 M C 0.582 176.917 176.300 0.059 0.000 1.116 2 M CA 0.277 55.630 55.300 0.089 0.000 1.056 2 M CB 1.054 33.716 32.600 0.103 0.000 1.388 2 M HN -0.187 nan 8.290 nan 0.000 0.487 3 V N 2.455 122.394 119.914 0.040 0.000 2.763 3 V HA -0.094 3.973 4.120 -0.087 0.000 0.306 3 V C 0.822 176.911 176.094 -0.008 0.000 1.059 3 V CA 0.680 62.993 62.300 0.021 0.000 1.138 3 V CB 0.368 32.197 31.823 0.009 0.000 0.940 3 V HN 0.519 nan 8.190 nan 0.000 0.489 4 D N 2.500 122.895 120.400 -0.010 0.000 2.945 4 D HA -0.166 4.422 4.640 -0.087 0.000 0.225 4 D C 0.994 177.257 176.300 -0.061 0.000 1.158 4 D CA 1.132 55.112 54.000 -0.033 0.000 0.805 4 D CB -0.536 40.236 40.800 -0.048 0.000 1.098 4 D HN 0.961 nan 8.370 nan 0.000 0.426 5 N N 0.231 118.913 118.700 -0.030 0.000 2.383 5 N HA -0.009 4.679 4.740 -0.087 0.000 0.192 5 N C 0.508 176.015 175.510 -0.004 0.000 1.141 5 N CA 0.235 53.273 53.050 -0.021 0.000 0.851 5 N CB 0.037 38.566 38.487 0.071 0.000 0.976 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 L N 0.067 121.274 121.223 -0.027 0.000 2.334 6 L HA 0.591 4.878 4.340 -0.087 0.000 0.276 6 L C 0.238 177.031 176.870 -0.127 0.000 1.014 6 L CA -0.876 53.930 54.840 -0.056 0.000 0.815 6 L CB 1.677 43.743 42.059 0.013 0.000 1.268 6 L HN -0.046 nan 8.230 nan 0.000 0.428 7 R N 0.797 121.060 120.500 -0.396 0.000 2.831 7 R HA 0.894 5.181 4.340 -0.087 0.000 0.266 7 R C -0.519 175.279 176.300 -0.836 0.000 1.051 7 R CA -0.736 55.057 56.100 -0.512 0.000 0.943 7 R CB 2.060 32.077 30.300 -0.472 0.000 1.228 7 R HN 0.844 nan 8.270 nan 0.000 0.467 8 G N 0.272 108.780 108.800 -0.486 0.000 2.327 8 G HA2 0.222 4.129 3.960 -0.087 0.000 0.291 8 G HA3 0.222 4.129 3.960 -0.087 0.000 0.291 8 G C -1.787 173.037 174.900 -0.127 0.000 1.290 8 G CA -0.815 44.134 45.100 -0.251 0.000 0.857 8 G HN 0.249 nan 8.290 nan 0.000 0.520 9 K N -0.022 120.329 120.400 -0.083 0.000 2.375 9 K HA 0.640 4.908 4.320 -0.087 0.000 0.249 9 K C 0.006 176.540 176.600 -0.109 0.000 0.942 9 K CA -0.682 55.563 56.287 -0.070 0.000 0.806 9 K CB 2.205 34.698 32.500 -0.011 0.000 1.227 9 K HN 0.610 nan 8.250 nan 0.000 0.430 10 S N 0.909 116.561 115.700 -0.081 0.000 2.885 10 S HA 0.035 4.453 4.470 -0.087 0.000 0.334 10 S C 1.208 175.790 174.600 -0.030 0.000 1.224 10 S CA 1.594 59.763 58.200 -0.052 0.000 1.080 10 S CB -0.782 62.410 63.200 -0.013 0.000 0.801 10 S HN 0.884 nan 8.310 nan 0.000 0.510 11 G N 4.221 113.008 108.800 -0.021 0.000 2.168 11 G HA2 -0.266 3.641 3.960 -0.087 0.000 0.263 11 G HA3 -0.266 3.641 3.960 -0.087 0.000 0.263 11 G C 0.391 175.303 174.900 0.019 0.000 0.977 11 G CA 0.745 45.851 45.100 0.011 0.000 0.659 11 G HN 0.756 nan 8.290 nan 0.000 0.533 12 Q N -0.365 119.441 119.800 0.009 0.000 2.179 12 Q HA 0.460 4.748 4.340 -0.087 0.000 0.213 12 Q C 1.124 177.234 176.000 0.183 0.000 0.833 12 Q CA 0.208 56.068 55.803 0.095 0.000 0.990 12 Q CB 1.176 29.961 28.738 0.077 0.000 1.132 12 Q HN 1.640 nan 8.270 nan 0.000 0.493 13 G N 0.804 109.621 108.800 0.028 0.000 2.733 13 G HA2 -0.261 3.647 3.960 -0.087 0.000 0.686 13 G HA3 -0.261 3.647 3.960 -0.087 0.000 0.686 13 G C -1.210 173.625 174.900 -0.108 0.000 1.373 13 G CA -0.904 44.195 45.100 -0.002 0.000 0.838 13 G HN 0.169 nan 8.290 nan 0.000 0.588 14 Y N 0.099 120.364 120.300 -0.058 0.000 2.361 14 Y HA 0.679 5.178 4.550 -0.087 0.000 0.332 14 Y C 0.729 176.568 175.900 -0.102 0.000 1.101 14 Y CA -0.133 57.903 58.100 -0.106 0.000 1.137 14 Y CB 1.700 40.094 38.460 -0.110 0.000 1.207 14 Y HN 0.814 nan 8.280 nan 0.000 0.463 15 Y N -0.075 120.259 120.300 0.056 0.000 2.576 15 Y HA 0.825 5.328 4.550 -0.078 0.000 0.346 15 Y C -1.644 174.278 175.900 0.036 0.000 1.018 15 Y CA -1.740 56.355 58.100 -0.007 0.000 1.050 15 Y CB 0.891 39.368 38.460 0.029 0.000 1.280 15 Y HN 0.457 nan 8.280 nan 0.000 0.474 16 V N 1.554 121.595 119.914 0.211 0.000 2.960 16 V HA 0.454 4.522 4.120 -0.087 0.000 0.315 16 V C -0.878 175.333 176.094 0.195 0.000 1.087 16 V CA -0.869 61.518 62.300 0.145 0.000 0.982 16 V CB 1.885 33.730 31.823 0.036 0.000 1.039 16 V HN 0.995 nan 8.190 nan 0.000 0.437 17 E N 4.648 124.957 120.200 0.182 0.000 2.283 17 E HA 0.581 4.879 4.350 -0.087 0.000 0.278 17 E C -0.948 175.684 176.600 0.053 0.000 1.027 17 E CA -0.394 56.091 56.400 0.142 0.000 0.843 17 E CB 1.150 30.951 29.700 0.170 0.000 1.062 17 E HN 0.696 nan 8.360 nan 0.000 0.401 18 M N 1.756 121.373 119.600 0.028 0.000 2.664 18 M HA 0.343 4.770 4.480 -0.087 0.000 0.279 18 M C -0.872 175.430 176.300 0.003 0.000 1.275 18 M CA -0.940 54.352 55.300 -0.012 0.000 0.829 18 M CB 2.570 35.139 32.600 -0.052 0.000 1.727 18 M HN 0.592 nan 8.290 nan 0.000 0.459 19 T N -0.358 114.196 114.554 0.001 0.000 2.893 19 T HA 0.840 5.137 4.350 -0.087 0.000 0.293 19 T C -0.844 173.868 174.700 0.020 0.000 1.027 19 T CA -0.779 61.328 62.100 0.010 0.000 0.988 19 T CB 1.595 70.468 68.868 0.009 0.000 1.043 19 T HN 0.745 nan 8.240 nan 0.000 0.461 20 V N -1.051 118.866 119.914 0.005 0.000 2.925 20 V HA 1.006 5.074 4.120 -0.087 0.000 0.311 20 V C 0.440 176.580 176.094 0.076 0.000 1.104 20 V CA 0.064 62.360 62.300 -0.007 0.000 0.954 20 V CB 0.750 32.435 31.823 -0.230 0.000 1.022 20 V HN 2.114 nan 8.190 nan 0.000 0.427 21 G N 2.689 111.569 108.800 0.133 0.000 2.756 21 G HA2 0.172 4.080 3.960 -0.087 0.000 0.678 21 G HA3 0.172 4.080 3.960 -0.087 0.000 0.678 21 G C -0.422 174.552 174.900 0.123 0.000 1.349 21 G CA -0.291 44.924 45.100 0.192 0.000 0.847 21 G HN 1.902 nan 8.290 nan 0.000 0.548 22 S N 2.238 118.007 115.700 0.114 0.000 2.733 22 S HA 0.690 5.108 4.470 -0.087 0.000 0.294 22 S C -2.232 172.406 174.600 0.063 0.000 1.149 22 S CA -0.582 57.663 58.200 0.076 0.000 1.034 22 S CB 2.736 65.978 63.200 0.069 0.000 1.015 22 S HN 0.831 nan 8.310 nan 0.000 0.486 23 P HA 0.270 nan 4.420 nan 0.000 0.272 23 P C -2.894 174.435 177.300 0.049 0.000 1.223 23 P CA -1.505 61.618 63.100 0.039 0.000 0.784 23 P CB -0.715 31.000 31.700 0.025 0.000 0.923 24 P HA 0.046 nan 4.420 nan 0.000 0.262 24 P C -0.437 176.886 177.300 0.039 0.000 1.182 24 P CA 0.804 63.929 63.100 0.042 0.000 0.761 24 P CB 0.134 31.849 31.700 0.026 0.000 0.795 25 Q N 1.643 121.473 119.800 0.051 0.000 2.333 25 Q HA 0.297 4.585 4.340 -0.087 0.000 0.265 25 Q C -0.321 175.694 176.000 0.025 0.000 0.989 25 Q CA -0.465 55.365 55.803 0.045 0.000 0.842 25 Q CB 1.188 29.984 28.738 0.097 0.000 1.262 25 Q HN 0.349 nan 8.270 nan 0.000 0.451 26 T N 3.865 118.427 114.554 0.013 0.000 2.832 26 T HA 0.497 4.794 4.350 -0.087 0.000 0.296 26 T C -0.267 174.439 174.700 0.011 0.000 0.968 26 T CA -0.058 62.049 62.100 0.012 0.000 1.107 26 T CB 0.221 69.097 68.868 0.013 0.000 0.916 26 T HN 0.343 nan 8.240 nan 0.000 0.517 27 L N 3.165 124.399 121.223 0.018 0.000 2.506 27 L HA 0.451 4.739 4.340 -0.087 0.000 0.257 27 L C -0.632 176.260 176.870 0.038 0.000 0.964 27 L CA -1.261 53.590 54.840 0.018 0.000 0.836 27 L CB 2.139 44.208 42.059 0.016 0.000 1.384 27 L HN 0.418 nan 8.230 nan 0.000 0.410 28 N N 2.869 121.579 118.700 0.017 0.000 2.434 28 N HA 0.475 5.162 4.740 -0.087 0.000 0.272 28 N C -0.936 174.630 175.510 0.094 0.000 1.040 28 N CA -0.325 52.745 53.050 0.034 0.000 0.956 28 N CB 1.624 39.957 38.487 -0.257 0.000 1.108 28 N HN 0.310 nan 8.380 nan 0.000 0.481 29 I N 2.659 123.306 120.570 0.128 0.000 2.378 29 I HA 0.239 4.357 4.170 -0.087 0.000 0.291 29 I C 0.302 176.411 176.117 -0.013 0.000 0.992 29 I CA -0.958 60.389 61.300 0.078 0.000 1.154 29 I CB 1.230 39.270 38.000 0.066 0.000 1.315 29 I HN 0.288 nan 8.210 nan 0.000 0.448 30 L N 8.311 129.378 121.223 -0.261 0.000 2.499 30 L HA 0.149 4.437 4.340 -0.087 0.000 0.273 30 L C 0.184 176.894 176.870 -0.266 0.000 1.195 30 L CA 0.091 54.639 54.840 -0.487 0.000 0.882 30 L CB 0.819 42.168 42.059 -1.184 0.000 1.133 30 L HN 0.446 nan 8.230 nan 0.000 0.483 31 V N 1.814 121.618 119.914 -0.184 0.000 2.368 31 V HA 0.477 4.545 4.120 -0.087 0.000 0.266 31 V C -0.532 175.467 176.094 -0.158 0.000 1.045 31 V CA -0.532 61.667 62.300 -0.169 0.000 0.899 31 V CB 1.003 32.737 31.823 -0.149 0.000 1.006 31 V HN 0.841 nan 8.190 nan 0.000 0.470 32 D N 3.766 124.078 120.400 -0.145 0.000 2.469 32 D HA 0.359 4.947 4.640 -0.087 0.000 0.251 32 D C 1.140 177.416 176.300 -0.041 0.000 1.173 32 D CA 0.209 54.160 54.000 -0.081 0.000 0.882 32 D CB 2.018 42.784 40.800 -0.057 0.000 1.129 32 D HN 0.780 nan 8.370 nan 0.000 0.549 33 T N -0.115 114.418 114.554 -0.035 0.000 3.160 33 T HA 0.126 4.424 4.350 -0.087 0.000 0.257 33 T C 1.560 176.399 174.700 0.231 0.000 1.147 33 T CA 0.289 62.422 62.100 0.055 0.000 1.064 33 T CB 0.192 68.980 68.868 -0.133 0.000 0.949 33 T HN 0.308 nan 8.240 nan 0.000 0.526 34 G N 0.957 109.864 108.800 0.178 0.000 3.141 34 G HA2 0.431 4.338 3.960 -0.087 0.000 0.218 34 G HA3 0.431 4.338 3.960 -0.087 0.000 0.218 34 G C 0.284 175.324 174.900 0.234 0.000 1.170 34 G CA 0.099 45.349 45.100 0.250 0.000 0.769 34 G HN 0.779 nan 8.290 nan 0.000 0.546 35 S N -2.126 113.666 115.700 0.154 0.000 2.656 35 S HA 0.629 5.047 4.470 -0.087 0.000 0.273 35 S C -0.126 174.518 174.600 0.075 0.000 1.168 35 S CA -0.352 57.923 58.200 0.125 0.000 0.817 35 S CB 1.784 65.173 63.200 0.316 0.000 1.146 35 S HN -0.070 nan 8.310 nan 0.000 0.475 36 S N 0.253 115.993 115.700 0.066 0.000 2.819 36 S HA 0.382 4.800 4.470 -0.087 0.000 0.249 36 S C -0.567 174.120 174.600 0.144 0.000 1.030 36 S CA -0.463 57.782 58.200 0.075 0.000 1.052 36 S CB -0.397 62.820 63.200 0.028 0.000 1.017 36 S HN 0.683 nan 8.310 nan 0.000 0.576 37 N N 1.287 120.111 118.700 0.205 0.000 2.399 37 N HA 0.476 5.164 4.740 -0.087 0.000 0.295 37 N C -1.295 174.429 175.510 0.357 0.000 1.048 37 N CA -0.445 52.775 53.050 0.282 0.000 0.886 37 N CB 1.121 39.809 38.487 0.334 0.000 1.185 37 N HN 0.295 nan 8.380 nan 0.000 0.487 38 F N 1.979 122.015 119.950 0.144 0.000 2.404 38 F HA 0.710 5.186 4.527 -0.085 0.000 0.354 38 F C -0.454 175.365 175.800 0.031 0.000 1.122 38 F CA -0.609 57.427 58.000 0.061 0.000 1.080 38 F CB 0.434 39.466 39.000 0.053 0.000 1.131 38 F HN 0.478 nan 8.300 nan 0.000 0.471 39 A N 5.423 128.100 122.820 -0.238 0.000 2.572 39 A HA 0.775 5.043 4.320 -0.087 0.000 0.295 39 A C -1.538 175.766 177.584 -0.466 0.000 1.072 39 A CA -0.502 51.232 52.037 -0.505 0.000 0.691 39 A CB 1.802 20.341 19.000 -0.767 0.000 1.291 39 A HN 1.079 nan 8.150 nan 0.000 0.404 40 V N -1.068 118.596 119.914 -0.417 0.000 2.971 40 V HA 0.904 4.972 4.120 -0.087 0.000 0.309 40 V C 0.334 176.415 176.094 -0.022 0.000 1.130 40 V CA -0.255 61.945 62.300 -0.166 0.000 0.964 40 V CB 1.218 32.905 31.823 -0.227 0.000 1.029 40 V HN 1.882 nan 8.190 nan 0.000 0.427 41 G N 1.569 110.452 108.800 0.139 0.000 2.305 41 G HA2 0.516 4.424 3.960 -0.087 0.000 0.243 41 G HA3 0.516 4.424 3.960 -0.087 0.000 0.243 41 G C 0.543 175.495 174.900 0.088 0.000 1.288 41 G CA 0.197 45.361 45.100 0.108 0.000 0.901 41 G HN 2.001 nan 8.290 nan 0.000 0.516 42 A N 1.411 124.231 122.820 -0.000 0.000 2.609 42 A HA 0.781 5.049 4.320 -0.087 0.000 0.286 42 A C 0.680 178.078 177.584 -0.310 0.000 1.138 42 A CA 0.710 52.740 52.037 -0.012 0.000 0.960 42 A CB 0.134 19.129 19.000 -0.008 0.000 1.208 42 A HN 1.871 nan 8.150 nan 0.000 0.541 43 A N -0.031 122.435 122.820 -0.589 0.000 2.594 43 A HA 0.746 5.014 4.320 -0.087 0.000 0.295 43 A C -3.280 173.769 177.584 -0.893 0.000 1.071 43 A CA -1.414 50.143 52.037 -0.801 0.000 0.685 43 A CB 0.538 19.347 19.000 -0.318 0.000 1.285 43 A HN 0.022 nan 8.150 nan 0.000 0.405 44 P HA 0.203 nan 4.420 nan 0.000 0.266 44 P C -0.741 176.498 177.300 -0.101 0.000 1.186 44 P CA 0.786 63.722 63.100 -0.274 0.000 0.767 44 P CB 0.158 31.793 31.700 -0.108 0.000 0.820 45 H N 2.388 121.376 119.070 -0.137 0.000 3.123 45 H HA 0.158 4.656 4.556 -0.097 0.000 0.346 45 H C -2.262 172.991 175.328 -0.125 0.000 1.138 45 H CA -1.545 54.409 56.048 -0.157 0.000 1.273 45 H CB 1.754 31.383 29.762 -0.221 0.000 1.926 45 H HN 0.146 nan 8.280 nan 0.000 0.524 46 P HA -0.094 nan 4.420 nan 0.000 0.217 46 P C 0.971 178.416 177.300 0.242 0.000 1.148 46 P CA 1.522 64.513 63.100 -0.182 0.000 0.834 46 P CB -0.015 31.387 31.700 -0.498 0.000 0.783 47 F N -2.337 117.781 119.950 0.281 0.000 2.727 47 F HA 0.177 4.648 4.527 -0.094 0.000 0.302 47 F C 0.891 176.585 175.800 -0.177 0.000 1.097 47 F CA -0.626 57.412 58.000 0.063 0.000 1.330 47 F CB 0.247 39.280 39.000 0.054 0.000 1.084 47 F HN -0.220 nan 8.300 nan 0.000 0.578 48 L N 0.364 121.617 121.223 0.050 0.000 2.272 48 L HA 0.246 4.534 4.340 -0.087 0.000 0.289 48 L C 0.779 177.698 176.870 0.082 0.000 1.032 48 L CA -0.316 54.443 54.840 -0.134 0.000 0.810 48 L CB 1.154 43.080 42.059 -0.221 0.000 1.205 48 L HN 0.192 nan 8.230 nan 0.000 0.422 49 H N 3.125 122.155 119.070 -0.067 0.000 2.544 49 H HA 0.114 4.611 4.556 -0.099 0.000 0.269 49 H C 0.098 175.386 175.328 -0.067 0.000 0.970 49 H CA -0.103 55.913 56.048 -0.053 0.000 1.219 49 H CB 0.478 30.198 29.762 -0.070 0.000 1.421 49 H HN 0.528 nan 8.280 nan 0.000 0.555 50 R N -0.430 120.094 120.500 0.039 0.000 2.712 50 R HA 0.319 4.607 4.340 -0.087 0.000 0.272 50 R C -2.043 174.246 176.300 -0.018 0.000 1.032 50 R CA -1.030 55.021 56.100 -0.081 0.000 0.874 50 R CB 1.308 31.558 30.300 -0.084 0.000 1.256 50 R HN 0.047 nan 8.270 nan 0.000 0.468 51 Y N -2.033 118.246 120.300 -0.035 0.000 2.725 51 Y HA 0.513 5.049 4.550 -0.024 0.000 0.333 51 Y C -1.671 174.257 175.900 0.047 0.000 1.242 51 Y CA -1.729 56.355 58.100 -0.026 0.000 1.059 51 Y CB 0.543 38.965 38.460 -0.063 0.000 1.306 51 Y HN 0.605 nan 8.280 nan 0.000 0.454 52 Y N 2.700 123.097 120.300 0.163 0.000 2.436 52 Y HA 0.361 4.855 4.550 -0.092 0.000 0.336 52 Y C -0.517 175.442 175.900 0.098 0.000 1.049 52 Y CA -0.739 57.391 58.100 0.050 0.000 1.294 52 Y CB 0.847 39.293 38.460 -0.023 0.000 1.179 52 Y HN 0.676 nan 8.280 nan 0.000 0.520 53 Q N 7.146 126.842 119.800 -0.173 0.000 2.509 53 Q HA 0.272 4.560 4.340 -0.087 0.000 0.236 53 Q C 0.939 176.603 176.000 -0.560 0.000 1.073 53 Q CA -0.416 55.220 55.803 -0.279 0.000 0.867 53 Q CB 0.937 29.597 28.738 -0.129 0.000 1.181 53 Q HN 0.805 nan 8.270 nan 0.000 0.526 54 R N 1.108 121.060 120.500 -0.913 0.000 2.117 54 R HA -0.224 4.064 4.340 -0.087 0.000 0.243 54 R C 2.150 178.145 176.300 -0.508 0.000 1.143 54 R CA 1.668 57.145 56.100 -1.039 0.000 0.968 54 R CB 0.047 29.483 30.300 -1.441 0.000 0.863 54 R HN 0.607 nan 8.270 nan 0.000 0.444 55 Q N 0.976 120.586 119.800 -0.315 0.000 2.291 55 Q HA -0.146 4.141 4.340 -0.087 0.000 0.206 55 Q C 1.625 177.577 176.000 -0.081 0.000 0.976 55 Q CA 1.425 57.145 55.803 -0.138 0.000 0.875 55 Q CB -0.166 28.515 28.738 -0.095 0.000 0.927 55 Q HN 0.445 nan 8.270 nan 0.000 0.450 56 L N 0.963 122.125 121.223 -0.101 0.000 2.591 56 L HA 0.191 4.479 4.340 -0.087 0.000 0.228 56 L C 1.019 177.888 176.870 -0.001 0.000 1.133 56 L CA -0.061 54.753 54.840 -0.044 0.000 0.880 56 L CB 0.223 42.254 42.059 -0.047 0.000 1.033 56 L HN 0.017 nan 8.230 nan 0.000 0.450 57 S N -0.542 115.164 115.700 0.009 0.000 2.437 57 S HA 0.211 4.629 4.470 -0.087 0.000 0.305 57 S C 1.115 175.791 174.600 0.128 0.000 1.109 57 S CA -0.472 57.785 58.200 0.095 0.000 1.099 57 S CB 1.418 64.726 63.200 0.180 0.000 1.004 57 S HN 0.279 nan 8.310 nan 0.000 0.475 58 S N 2.849 118.611 115.700 0.104 0.000 2.496 58 S HA -0.053 4.364 4.470 -0.087 0.000 0.224 58 S C 1.380 176.041 174.600 0.102 0.000 0.996 58 S CA 0.858 59.114 58.200 0.092 0.000 0.927 58 S CB -0.612 62.624 63.200 0.060 0.000 0.774 58 S HN 0.828 nan 8.310 nan 0.000 0.524 59 T N -1.897 112.733 114.554 0.126 0.000 3.081 59 T HA 0.201 4.498 4.350 -0.087 0.000 0.250 59 T C 0.328 175.114 174.700 0.144 0.000 1.100 59 T CA -0.471 61.696 62.100 0.111 0.000 1.038 59 T CB -0.687 68.243 68.868 0.103 0.000 0.962 59 T HN 0.452 nan 8.240 nan 0.000 0.516 60 Y N 3.246 123.595 120.300 0.083 0.000 2.497 60 Y HA 0.385 4.889 4.550 -0.077 0.000 0.334 60 Y C 0.102 176.043 175.900 0.068 0.000 1.199 60 Y CA -1.014 57.145 58.100 0.099 0.000 1.425 60 Y CB 0.415 38.926 38.460 0.085 0.000 1.291 60 Y HN 0.035 nan 8.280 nan 0.000 0.562 61 R N 4.722 124.704 120.500 -0.862 0.000 2.514 61 R HA 0.174 4.462 4.340 -0.087 0.000 0.296 61 R C -1.610 174.163 176.300 -0.878 0.000 1.012 61 R CA -1.024 54.655 56.100 -0.701 0.000 0.897 61 R CB 1.362 31.501 30.300 -0.268 0.000 1.184 61 R HN 0.651 nan 8.270 nan 0.000 0.440 62 D N 3.149 123.154 120.400 -0.658 0.000 2.308 62 D HA 0.103 4.691 4.640 -0.087 0.000 0.251 62 D C 0.635 176.871 176.300 -0.106 0.000 1.127 62 D CA -0.091 53.755 54.000 -0.257 0.000 0.876 62 D CB 1.350 42.133 40.800 -0.029 0.000 1.176 62 D HN 0.495 nan 8.370 nan 0.000 0.446 63 L N 3.454 124.663 121.223 -0.024 0.000 2.567 63 L HA 0.175 4.463 4.340 -0.087 0.000 0.225 63 L C 0.935 177.818 176.870 0.023 0.000 1.119 63 L CA -0.085 54.756 54.840 0.002 0.000 0.871 63 L CB -0.019 42.058 42.059 0.029 0.000 1.036 63 L HN 0.435 nan 8.230 nan 0.000 0.459 64 R N 0.787 121.309 120.500 0.037 0.000 3.416 64 R HA -0.171 4.117 4.340 -0.087 0.000 0.263 64 R C -0.589 175.738 176.300 0.044 0.000 1.053 64 R CA 0.693 56.818 56.100 0.042 0.000 0.705 64 R CB -1.870 28.447 30.300 0.027 0.000 1.124 64 R HN 0.336 nan 8.270 nan 0.000 0.444 65 K N -0.246 120.189 120.400 0.058 0.000 2.513 65 K HA 0.385 4.652 4.320 -0.087 0.000 0.251 65 K C 0.317 176.963 176.600 0.077 0.000 0.939 65 K CA -0.218 56.104 56.287 0.058 0.000 0.793 65 K CB 2.408 34.939 32.500 0.052 0.000 1.241 65 K HN 0.168 nan 8.250 nan 0.000 0.431 66 G N 0.672 109.516 108.800 0.072 0.000 2.580 66 G HA2 0.542 4.450 3.960 -0.087 0.000 0.278 66 G HA3 0.542 4.450 3.960 -0.087 0.000 0.278 66 G C -1.011 173.951 174.900 0.103 0.000 1.212 66 G CA -0.370 44.785 45.100 0.092 0.000 0.939 66 G HN 0.326 nan 8.290 nan 0.000 0.513 67 V N -0.406 119.590 119.914 0.136 0.000 3.077 67 V HA 0.671 4.739 4.120 -0.087 0.000 0.299 67 V C -2.155 173.997 176.094 0.097 0.000 1.276 67 V CA -0.943 61.428 62.300 0.117 0.000 0.993 67 V CB 1.990 33.906 31.823 0.155 0.000 1.076 67 V HN 0.908 nan 8.190 nan 0.000 0.434 68 Y N 4.841 125.027 120.300 -0.191 0.000 2.406 68 Y HA 0.825 5.322 4.550 -0.088 0.000 0.340 68 Y C -1.329 174.214 175.900 -0.595 0.000 0.975 68 Y CA -0.731 57.158 58.100 -0.351 0.000 1.056 68 Y CB 2.249 40.578 38.460 -0.217 0.000 1.210 68 Y HN 0.494 nan 8.280 nan 0.000 0.448 69 V N 8.595 127.499 119.914 -1.683 0.000 2.524 69 V HA 0.482 4.550 4.120 -0.087 0.000 0.297 69 V C -2.625 172.438 176.094 -1.719 0.000 1.035 69 V CA -1.478 59.838 62.300 -1.640 0.000 0.867 69 V CB 1.988 32.773 31.823 -1.728 0.000 1.004 69 V HN 0.685 nan 8.190 nan 0.000 0.426 70 P HA 0.590 nan 4.420 nan 0.000 0.299 70 P C -1.811 175.055 177.300 -0.723 0.000 1.323 70 P CA -0.540 62.065 63.100 -0.824 0.000 0.896 70 P CB 1.820 33.252 31.700 -0.448 0.000 1.081 71 Y N -0.665 119.546 120.300 -0.147 0.000 2.630 71 Y HA 0.281 4.779 4.550 -0.088 0.000 0.337 71 Y C 2.265 178.168 175.900 0.004 0.000 1.051 71 Y CA -0.370 57.712 58.100 -0.030 0.000 1.121 71 Y CB 0.505 39.001 38.460 0.060 0.000 1.299 71 Y HN 0.198 nan 8.280 nan 0.000 0.498 72 T N -0.147 114.528 114.554 0.201 0.000 2.721 72 T HA -0.201 4.097 4.350 -0.087 0.000 0.268 72 T C 0.044 174.811 174.700 0.112 0.000 1.038 72 T CA 1.628 63.792 62.100 0.107 0.000 1.145 72 T CB -0.249 68.665 68.868 0.077 0.000 0.858 72 T HN 0.454 nan 8.240 nan 0.000 0.459 73 Q N -0.630 119.267 119.800 0.162 0.000 2.269 73 Q HA 0.519 4.807 4.340 -0.087 0.000 0.263 73 Q C -0.284 175.850 176.000 0.222 0.000 0.983 73 Q CA -0.433 55.459 55.803 0.148 0.000 0.777 73 Q CB 2.412 31.213 28.738 0.105 0.000 1.273 73 Q HN 0.444 nan 8.270 nan 0.000 0.440 74 G N 2.293 111.228 108.800 0.225 0.000 2.663 74 G HA2 -0.072 3.836 3.960 -0.087 0.000 0.686 74 G HA3 -0.072 3.836 3.960 -0.087 0.000 0.686 74 G C -1.291 173.798 174.900 0.316 0.000 1.246 74 G CA -0.507 44.778 45.100 0.308 0.000 0.795 74 G HN 0.626 nan 8.290 nan 0.000 0.627 75 K N -0.585 119.950 120.400 0.224 0.000 2.607 75 K HA 0.753 5.021 4.320 -0.087 0.000 0.287 75 K C -0.686 175.856 176.600 -0.097 0.000 0.996 75 K CA -0.938 55.301 56.287 -0.079 0.000 0.876 75 K CB 1.816 34.231 32.500 -0.141 0.000 1.496 75 K HN 1.712 nan 8.250 nan 0.000 0.415 76 W N 0.324 121.440 121.300 -0.305 0.000 3.005 76 W HA 0.539 5.153 4.660 -0.078 0.000 0.343 76 W C -1.700 174.737 176.519 -0.138 0.000 1.243 76 W CA -0.754 56.446 57.345 -0.241 0.000 1.186 76 W CB 0.952 30.130 29.460 -0.471 0.000 1.453 76 W HN 0.885 nan 8.180 nan 0.000 0.575 77 E N 1.075 121.547 120.200 0.453 0.000 2.408 77 E HA 0.821 5.119 4.350 -0.087 0.000 0.275 77 E C -0.625 176.250 176.600 0.459 0.000 0.935 77 E CA -0.888 55.750 56.400 0.397 0.000 0.775 77 E CB 2.607 32.466 29.700 0.264 0.000 1.277 77 E HN 0.846 nan 8.360 nan 0.000 0.455 78 G N 0.613 109.643 108.800 0.384 0.000 2.490 78 G HA2 0.291 4.199 3.960 -0.087 0.000 0.308 78 G HA3 0.291 4.199 3.960 -0.087 0.000 0.308 78 G C -1.459 173.558 174.900 0.195 0.000 1.286 78 G CA -0.690 44.557 45.100 0.244 0.000 0.825 78 G HN 0.363 nan 8.290 nan 0.000 0.479 79 E N 0.081 120.367 120.200 0.144 0.000 2.179 79 E HA 0.501 4.798 4.350 -0.087 0.000 0.275 79 E C -0.339 176.352 176.600 0.153 0.000 0.945 79 E CA -0.458 56.023 56.400 0.136 0.000 0.792 79 E CB 2.071 31.842 29.700 0.119 0.000 1.125 79 E HN 0.338 nan 8.360 nan 0.000 0.397 80 L N 1.364 122.674 121.223 0.145 0.000 2.395 80 L HA 0.634 4.922 4.340 -0.087 0.000 0.269 80 L C 0.832 177.790 176.870 0.147 0.000 1.133 80 L CA -0.109 54.816 54.840 0.142 0.000 0.812 80 L CB 1.160 43.289 42.059 0.117 0.000 1.125 80 L HN 0.608 nan 8.230 nan 0.000 0.452 81 G N 0.155 109.048 108.800 0.154 0.000 2.495 81 G HA2 0.527 4.434 3.960 -0.087 0.000 0.294 81 G HA3 0.527 4.434 3.960 -0.087 0.000 0.294 81 G C -1.280 173.694 174.900 0.123 0.000 1.397 81 G CA -0.130 45.042 45.100 0.120 0.000 0.790 81 G HN 0.596 nan 8.290 nan 0.000 0.486 82 T N -1.961 112.625 114.554 0.054 0.000 2.916 82 T HA 0.803 5.101 4.350 -0.087 0.000 0.292 82 T C -1.398 173.388 174.700 0.142 0.000 1.055 82 T CA -0.606 61.553 62.100 0.099 0.000 1.009 82 T CB 2.906 71.803 68.868 0.049 0.000 1.118 82 T HN 0.740 nan 8.240 nan 0.000 0.497 83 D N -0.310 120.194 120.400 0.172 0.000 2.755 83 D HA 0.289 4.877 4.640 -0.087 0.000 0.277 83 D C -1.054 175.340 176.300 0.156 0.000 1.261 83 D CA -0.655 53.463 54.000 0.195 0.000 0.759 83 D CB 1.496 42.480 40.800 0.306 0.000 1.279 83 D HN 0.709 nan 8.370 nan 0.000 0.420 84 L N 0.919 122.223 121.223 0.135 0.000 2.380 84 L HA 0.537 4.825 4.340 -0.087 0.000 0.273 84 L C -0.051 176.892 176.870 0.122 0.000 1.138 84 L CA -0.529 54.376 54.840 0.109 0.000 0.832 84 L CB 0.978 43.087 42.059 0.082 0.000 1.124 84 L HN 0.096 nan 8.230 nan 0.000 0.454 85 V N 1.895 121.891 119.914 0.137 0.000 2.876 85 V HA 0.594 4.662 4.120 -0.087 0.000 0.312 85 V C -0.309 175.853 176.094 0.114 0.000 1.085 85 V CA -0.447 61.941 62.300 0.148 0.000 0.945 85 V CB 2.247 34.224 31.823 0.256 0.000 1.017 85 V HN 0.855 nan 8.190 nan 0.000 0.428 86 S N 2.825 118.564 115.700 0.065 0.000 2.618 86 S HA 0.731 5.149 4.470 -0.087 0.000 0.277 86 S C -0.975 173.629 174.600 0.007 0.000 1.138 86 S CA -0.545 57.681 58.200 0.042 0.000 0.844 86 S CB 1.959 65.171 63.200 0.021 0.000 1.127 86 S HN 0.558 nan 8.310 nan 0.000 0.474 87 I N 2.664 123.238 120.570 0.006 0.000 2.495 87 I HA 0.271 4.388 4.170 -0.087 0.000 0.277 87 I C -2.066 174.028 176.117 -0.038 0.000 1.045 87 I CA -2.160 59.131 61.300 -0.015 0.000 1.135 87 I CB 1.715 39.722 38.000 0.011 0.000 1.241 87 I HN 0.379 nan 8.210 nan 0.000 0.469 88 P HA -0.219 nan 4.420 nan 0.000 0.218 88 P C 0.614 177.739 177.300 -0.291 0.000 1.165 88 P CA 1.662 64.616 63.100 -0.243 0.000 0.922 88 P CB 0.042 31.519 31.700 -0.371 0.000 0.794 89 H N -1.149 117.940 119.070 0.032 0.000 2.638 89 H HA 0.507 5.010 4.556 -0.088 0.000 0.293 89 H C 1.051 176.401 175.328 0.037 0.000 1.316 89 H CA 0.226 56.294 56.048 0.034 0.000 1.099 89 H CB -0.451 29.331 29.762 0.034 0.000 1.515 89 H HN 0.148 nan 8.280 nan 0.000 0.505 90 G N 0.768 109.623 108.800 0.092 0.000 3.085 90 G HA2 0.283 4.191 3.960 -0.087 0.000 0.264 90 G HA3 0.283 4.191 3.960 -0.087 0.000 0.264 90 G C -2.650 172.290 174.900 0.066 0.000 1.206 90 G CA -1.150 44.001 45.100 0.085 0.000 0.809 90 G HN -0.049 nan 8.290 nan 0.000 0.592 91 P HA 0.129 nan 4.420 nan 0.000 0.268 91 P C -0.759 176.558 177.300 0.029 0.000 1.205 91 P CA -0.255 62.873 63.100 0.046 0.000 0.771 91 P CB 0.658 32.380 31.700 0.036 0.000 0.858 92 N N 1.973 120.689 118.700 0.026 0.000 2.971 92 N HA 0.184 4.872 4.740 -0.087 0.000 0.294 92 N C 0.183 175.698 175.510 0.008 0.000 1.210 92 N CA 0.119 53.179 53.050 0.017 0.000 1.157 92 N CB -0.138 38.362 38.487 0.021 0.000 1.450 92 N HN 0.299 nan 8.380 nan 0.000 0.527 93 V N -2.074 117.841 119.914 0.001 0.000 3.206 93 V HA 0.674 4.742 4.120 -0.087 0.000 0.305 93 V C -0.297 175.793 176.094 -0.007 0.000 1.257 93 V CA -0.751 61.542 62.300 -0.013 0.000 1.057 93 V CB 2.239 34.039 31.823 -0.039 0.000 1.075 93 V HN 0.093 nan 8.190 nan 0.000 0.443 94 T N 1.614 116.159 114.554 -0.015 0.000 2.921 94 T HA 0.776 5.074 4.350 -0.087 0.000 0.297 94 T C -0.654 174.035 174.700 -0.018 0.000 1.013 94 T CA -0.184 61.917 62.100 0.002 0.000 0.990 94 T CB 1.427 70.302 68.868 0.011 0.000 1.023 94 T HN 1.771 nan 8.240 nan 0.000 0.447 95 V N 1.331 121.241 119.914 -0.005 0.000 3.078 95 V HA 0.776 4.844 4.120 -0.087 0.000 0.311 95 V C -0.678 175.425 176.094 0.015 0.000 1.138 95 V CA -1.536 60.739 62.300 -0.041 0.000 1.007 95 V CB 2.130 33.863 31.823 -0.149 0.000 1.045 95 V HN 0.843 nan 8.190 nan 0.000 0.432 96 R N 1.999 122.499 120.500 0.001 0.000 2.229 96 R HA 0.821 5.109 4.340 -0.087 0.000 0.328 96 R C -0.304 176.026 176.300 0.051 0.000 1.009 96 R CA 0.408 56.534 56.100 0.044 0.000 0.864 96 R CB 0.953 31.268 30.300 0.026 0.000 1.085 96 R HN 1.325 nan 8.270 nan 0.000 0.453 97 A N 3.921 126.823 122.820 0.136 0.000 2.479 97 A HA 0.461 4.728 4.320 -0.087 0.000 0.296 97 A C -1.080 176.644 177.584 0.234 0.000 1.121 97 A CA -1.083 51.063 52.037 0.183 0.000 0.743 97 A CB 1.320 20.512 19.000 0.320 0.000 1.323 97 A HN 0.772 nan 8.150 nan 0.000 0.415 98 N N 0.125 118.966 118.700 0.235 0.000 2.518 98 N HA 0.464 5.152 4.740 -0.087 0.000 0.266 98 N C -0.926 174.746 175.510 0.270 0.000 1.196 98 N CA 0.572 53.749 53.050 0.212 0.000 0.947 98 N CB 0.710 39.304 38.487 0.178 0.000 1.098 98 N HN 0.511 nan 8.380 nan 0.000 0.450 99 I N 0.615 121.273 120.570 0.148 0.000 2.571 99 I HA 0.317 4.435 4.170 -0.087 0.000 0.289 99 I C -0.550 175.566 176.117 -0.001 0.000 1.115 99 I CA -0.972 60.304 61.300 -0.041 0.000 1.045 99 I CB 2.006 39.926 38.000 -0.133 0.000 1.238 99 I HN 0.364 nan 8.210 nan 0.000 0.424 100 A N 4.685 127.452 122.820 -0.088 0.000 2.260 100 A HA 0.807 5.075 4.320 -0.087 0.000 0.308 100 A C 0.122 177.622 177.584 -0.139 0.000 1.254 100 A CA -0.462 51.562 52.037 -0.023 0.000 0.874 100 A CB 0.804 19.844 19.000 0.068 0.000 1.153 100 A HN 0.811 nan 8.150 nan 0.000 0.527 101 A N 3.911 126.731 122.820 0.001 0.000 2.343 101 A HA 0.535 4.802 4.320 -0.087 0.000 0.305 101 A C 0.077 177.632 177.584 -0.048 0.000 1.308 101 A CA -0.325 51.718 52.037 0.011 0.000 0.949 101 A CB -0.486 18.552 19.000 0.065 0.000 1.148 101 A HN 0.770 nan 8.150 nan 0.000 0.545 102 I N 3.481 123.959 120.570 -0.153 0.000 2.581 102 I HA 0.016 4.133 4.170 -0.087 0.000 0.285 102 I C 1.574 177.702 176.117 0.019 0.000 1.129 102 I CA 0.399 61.627 61.300 -0.121 0.000 1.397 102 I CB 0.909 38.761 38.000 -0.247 0.000 1.399 102 I HN 0.842 nan 8.210 nan 0.000 0.537 103 T N 1.143 115.742 114.554 0.074 0.000 3.015 103 T HA 0.208 4.506 4.350 -0.087 0.000 0.250 103 T C 0.437 175.195 174.700 0.097 0.000 1.057 103 T CA -0.120 62.013 62.100 0.055 0.000 1.066 103 T CB 0.426 69.323 68.868 0.048 0.000 0.959 103 T HN 0.612 nan 8.240 nan 0.000 0.488 104 E N 0.612 120.907 120.200 0.158 0.000 2.352 104 E HA 0.533 4.830 4.350 -0.087 0.000 0.280 104 E C -1.584 175.153 176.600 0.229 0.000 0.930 104 E CA -0.638 55.869 56.400 0.177 0.000 0.765 104 E CB 2.085 31.866 29.700 0.135 0.000 1.219 104 E HN 0.350 nan 8.360 nan 0.000 0.434 105 S N 2.271 118.115 115.700 0.239 0.000 2.596 105 S HA 0.581 4.999 4.470 -0.087 0.000 0.270 105 S C -1.645 173.091 174.600 0.226 0.000 1.155 105 S CA -0.989 57.348 58.200 0.230 0.000 0.827 105 S CB 1.911 65.219 63.200 0.180 0.000 1.130 105 S HN 0.434 nan 8.310 nan 0.000 0.467 106 D N 0.310 120.837 120.400 0.213 0.000 2.686 106 D HA 0.394 4.981 4.640 -0.087 0.000 0.249 106 D C -0.863 175.572 176.300 0.225 0.000 1.260 106 D CA -0.377 53.741 54.000 0.198 0.000 0.910 106 D CB 0.880 41.773 40.800 0.154 0.000 1.323 106 D HN 0.735 nan 8.370 nan 0.000 0.561 107 K N 2.127 122.667 120.400 0.234 0.000 3.035 107 K HA -0.256 4.012 4.320 -0.087 0.000 0.262 107 K C 0.174 176.929 176.600 0.258 0.000 1.024 107 K CA 0.575 57.001 56.287 0.231 0.000 0.748 107 K CB -1.306 31.303 32.500 0.182 0.000 1.247 107 K HN 0.417 nan 8.250 nan 0.000 0.482 108 F N 0.189 120.174 119.950 0.057 0.000 2.387 108 F HA 0.262 4.734 4.527 -0.092 0.000 0.278 108 F C 0.619 176.370 175.800 -0.081 0.000 1.010 108 F CA -0.000 57.972 58.000 -0.046 0.000 1.236 108 F CB 0.332 39.206 39.000 -0.210 0.000 1.137 108 F HN -0.044 nan 8.300 nan 0.000 0.604 109 F N 2.486 122.416 119.950 -0.033 0.000 2.495 109 F HA 0.247 4.737 4.527 -0.062 0.000 0.365 109 F C 0.124 175.825 175.800 -0.166 0.000 1.090 109 F CA -0.187 57.593 58.000 -0.367 0.000 1.235 109 F CB 0.191 38.964 39.000 -0.378 0.000 1.119 109 F HN -0.234 nan 8.300 nan 0.000 0.562 110 I N 2.963 123.327 120.570 -0.342 0.000 2.359 110 I HA 0.118 4.236 4.170 -0.087 0.000 0.294 110 I C 0.001 175.771 176.117 -0.579 0.000 0.987 110 I CA -0.867 60.229 61.300 -0.340 0.000 1.225 110 I CB 1.258 39.077 38.000 -0.302 0.000 1.366 110 I HN 0.511 nan 8.210 nan 0.000 0.466 111 N N 4.721 122.843 118.700 -0.965 0.000 2.438 111 N HA 0.168 4.856 4.740 -0.087 0.000 0.267 111 N C 0.758 175.944 175.510 -0.539 0.000 1.222 111 N CA 1.246 53.628 53.050 -1.113 0.000 0.930 111 N CB 0.433 38.053 38.487 -1.445 0.000 1.083 111 N HN 0.858 nan 8.380 nan 0.000 0.476 112 G N 2.082 110.626 108.800 -0.427 0.000 2.137 112 G HA2 -0.294 3.614 3.960 -0.087 0.000 0.237 112 G HA3 -0.294 3.614 3.960 -0.087 0.000 0.237 112 G C 0.889 175.622 174.900 -0.278 0.000 1.002 112 G CA 0.615 45.547 45.100 -0.281 0.000 0.702 112 G HN 0.852 nan 8.290 nan 0.000 0.515 113 S N -0.771 114.673 115.700 -0.428 0.000 2.446 113 S HA 0.063 4.481 4.470 -0.087 0.000 0.225 113 S C 1.342 175.754 174.600 -0.314 0.000 1.016 113 S CA 1.335 59.301 58.200 -0.389 0.000 0.943 113 S CB -0.225 62.473 63.200 -0.837 0.000 0.786 113 S HN 1.451 nan 8.310 nan 0.000 0.508 114 N N 0.076 118.494 118.700 -0.471 0.000 2.984 114 N HA -0.120 4.568 4.740 -0.087 0.000 0.227 114 N C -0.539 174.618 175.510 -0.589 0.000 0.903 114 N CA 0.912 53.695 53.050 -0.446 0.000 0.995 114 N CB -1.236 37.105 38.487 -0.243 0.000 1.065 114 N HN 0.850 nan 8.380 nan 0.000 0.585 115 W N 0.352 121.341 121.300 -0.518 0.000 2.689 115 W HA 0.636 5.246 4.660 -0.083 0.000 0.340 115 W C -0.225 176.164 176.519 -0.217 0.000 1.060 115 W CA -0.533 56.551 57.345 -0.434 0.000 1.218 115 W CB 0.552 29.820 29.460 -0.320 0.000 1.410 115 W HN -0.082 nan 8.180 nan 0.000 0.528 116 E N 1.556 121.870 120.200 0.190 0.000 2.660 116 E HA 0.364 4.661 4.350 -0.087 0.000 0.216 116 E C 0.529 177.354 176.600 0.375 0.000 0.986 116 E CA -0.045 56.431 56.400 0.126 0.000 1.037 116 E CB 1.350 31.023 29.700 -0.045 0.000 1.041 116 E HN 0.641 nan 8.360 nan 0.000 0.480 117 G N 0.102 109.199 108.800 0.495 0.000 2.663 117 G HA2 0.659 4.567 3.960 -0.087 0.000 0.299 117 G HA3 0.659 4.567 3.960 -0.087 0.000 0.299 117 G C -1.744 173.270 174.900 0.191 0.000 1.372 117 G CA -0.687 44.606 45.100 0.323 0.000 0.781 117 G HN 0.077 nan 8.290 nan 0.000 0.491 118 I N -0.538 120.109 120.570 0.129 0.000 2.722 118 I HA 0.664 4.782 4.170 -0.087 0.000 0.295 118 I C -1.784 174.438 176.117 0.175 0.000 1.161 118 I CA -1.199 60.129 61.300 0.046 0.000 1.032 118 I CB 2.228 40.305 38.000 0.129 0.000 1.244 118 I HN 0.486 nan 8.210 nan 0.000 0.421 119 L N 7.595 128.849 121.223 0.051 0.000 2.324 119 L HA 0.666 4.953 4.340 -0.087 0.000 0.274 119 L C -0.091 176.774 176.870 -0.008 0.000 1.012 119 L CA -0.043 54.803 54.840 0.009 0.000 0.859 119 L CB 1.056 42.971 42.059 -0.240 0.000 1.224 119 L HN 0.631 nan 8.230 nan 0.000 0.429 120 G N 5.082 113.943 108.800 0.102 0.000 2.360 120 G HA2 0.374 4.282 3.960 -0.087 0.000 0.279 120 G HA3 0.374 4.282 3.960 -0.087 0.000 0.279 120 G C 0.441 175.359 174.900 0.030 0.000 1.189 120 G CA -0.380 44.773 45.100 0.089 0.000 0.941 120 G HN 0.745 nan 8.290 nan 0.000 0.445 121 L N 1.969 123.169 121.223 -0.039 0.000 2.607 121 L HA 0.250 4.538 4.340 -0.087 0.000 0.228 121 L C 1.936 178.811 176.870 0.008 0.000 1.123 121 L CA -0.083 54.695 54.840 -0.103 0.000 0.890 121 L CB -0.066 41.746 42.059 -0.411 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 A N -0.802 122.013 122.820 -0.009 0.000 2.336 122 A HA 0.382 4.650 4.320 -0.087 0.000 0.278 122 A C -0.614 176.778 177.584 -0.321 0.000 1.371 122 A CA -0.140 51.729 52.037 -0.281 0.000 0.842 122 A CB -0.026 18.863 19.000 -0.186 0.000 1.363 122 A HN 0.090 nan 8.150 nan 0.000 0.517 123 Y N -1.738 118.466 120.300 -0.160 0.000 2.326 123 Y HA 0.424 4.923 4.550 -0.086 0.000 0.324 123 Y C 1.664 177.555 175.900 -0.015 0.000 1.291 123 Y CA 0.163 58.234 58.100 -0.048 0.000 1.348 123 Y CB 0.766 39.203 38.460 -0.038 0.000 1.294 123 Y HN 0.658 nan 8.280 nan 0.000 0.525 124 A N 0.767 123.708 122.820 0.201 0.000 1.986 124 A HA -0.277 3.990 4.320 -0.087 0.000 0.220 124 A C 1.994 179.632 177.584 0.090 0.000 1.171 124 A CA 2.025 54.134 52.037 0.119 0.000 0.640 124 A CB -0.735 18.331 19.000 0.110 0.000 0.811 124 A HN 0.899 nan 8.150 nan 0.000 0.451 125 E N 0.612 120.879 120.200 0.111 0.000 2.147 125 E HA -0.213 4.085 4.350 -0.087 0.000 0.199 125 E C 1.471 178.114 176.600 0.073 0.000 1.005 125 E CA 1.841 58.294 56.400 0.090 0.000 0.810 125 E CB -0.430 29.344 29.700 0.124 0.000 0.736 125 E HN 0.822 nan 8.360 nan 0.000 0.460 126 I N -2.768 117.816 120.570 0.024 0.000 3.914 126 I HA 0.482 4.599 4.170 -0.087 0.000 0.333 126 I C 0.477 176.553 176.117 -0.070 0.000 1.449 126 I CA -0.409 60.846 61.300 -0.075 0.000 1.135 126 I CB 0.136 37.927 38.000 -0.348 0.000 1.073 126 I HN 0.003 nan 8.210 nan 0.000 0.401 127 A N 1.886 124.700 122.820 -0.010 0.000 2.371 127 A HA 0.618 4.885 4.320 -0.087 0.000 0.257 127 A C 0.077 177.655 177.584 -0.009 0.000 1.089 127 A CA -0.337 51.705 52.037 0.007 0.000 0.794 127 A CB 0.450 19.481 19.000 0.052 0.000 1.029 127 A HN 0.341 nan 8.150 nan 0.000 0.488 128 R N 1.886 122.371 120.500 -0.025 0.000 2.604 128 R HA 0.400 4.687 4.340 -0.087 0.000 0.287 128 R C -2.080 174.227 176.300 0.011 0.000 0.970 128 R CA -2.468 53.606 56.100 -0.043 0.000 0.946 128 R CB 0.870 31.084 30.300 -0.145 0.000 1.127 128 R HN 0.548 nan 8.270 nan 0.000 0.473 129 P HA -0.060 nan 4.420 nan 0.000 0.225 129 P C -0.319 176.988 177.300 0.011 0.000 1.156 129 P CA 1.069 64.175 63.100 0.011 0.000 0.787 129 P CB 0.566 32.282 31.700 0.026 0.000 0.802 130 D N -0.697 119.716 120.400 0.020 0.000 2.665 130 D HA -0.014 4.573 4.640 -0.087 0.000 0.287 130 D C -0.568 175.750 176.300 0.030 0.000 1.266 130 D CA -0.423 53.589 54.000 0.021 0.000 0.830 130 D CB 0.219 41.031 40.800 0.020 0.000 1.356 130 D HN -0.236 nan 8.370 nan 0.000 0.437 131 D N -0.935 119.483 120.400 0.030 0.000 2.390 131 D HA -0.103 4.485 4.640 -0.087 0.000 0.235 131 D C 1.408 177.733 176.300 0.042 0.000 1.040 131 D CA 0.849 54.872 54.000 0.039 0.000 0.923 131 D CB -0.161 40.661 40.800 0.036 0.000 0.886 131 D HN 0.277 nan 8.370 nan 0.000 0.532 132 S N -0.678 115.044 115.700 0.038 0.000 2.501 132 S HA 0.002 4.420 4.470 -0.087 0.000 0.220 132 S C 0.829 175.457 174.600 0.047 0.000 0.997 132 S CA -0.572 57.650 58.200 0.037 0.000 0.919 132 S CB -0.368 62.850 63.200 0.030 0.000 0.778 132 S HN 0.230 nan 8.310 nan 0.000 0.523 133 L N 3.576 124.832 121.223 0.056 0.000 2.385 133 L HA 0.355 4.643 4.340 -0.087 0.000 0.285 133 L C 0.241 177.161 176.870 0.083 0.000 1.125 133 L CA -0.187 54.696 54.840 0.072 0.000 0.890 133 L CB -0.240 41.869 42.059 0.083 0.000 1.251 133 L HN 0.313 nan 8.230 nan 0.000 0.445 134 E N 6.280 126.525 120.200 0.075 0.000 2.558 134 E HA 0.047 4.345 4.350 -0.087 0.000 0.255 134 E C -2.133 174.528 176.600 0.101 0.000 0.968 134 E CA -1.271 55.174 56.400 0.075 0.000 0.939 134 E CB 0.552 30.281 29.700 0.048 0.000 0.921 134 E HN 0.429 nan 8.360 nan 0.000 0.477 135 P HA -0.025 nan 4.420 nan 0.000 0.272 135 P C -0.044 177.338 177.300 0.136 0.000 1.230 135 P CA -0.239 62.949 63.100 0.146 0.000 0.788 135 P CB 0.378 32.154 31.700 0.127 0.000 0.949 136 F N 1.455 121.426 119.950 0.035 0.000 2.065 136 F HA -0.233 4.244 4.527 -0.084 0.000 0.298 136 F C 1.985 177.746 175.800 -0.065 0.000 1.112 136 F CA 1.572 59.535 58.000 -0.063 0.000 1.212 136 F CB -0.754 38.093 39.000 -0.256 0.000 0.975 136 F HN 0.201 nan 8.300 nan 0.000 0.476 137 F N 1.274 121.148 119.950 -0.128 0.000 2.216 137 F HA -0.159 4.315 4.527 -0.088 0.000 0.300 137 F C 1.962 177.650 175.800 -0.186 0.000 1.085 137 F CA 2.087 59.963 58.000 -0.206 0.000 1.326 137 F CB -0.636 38.325 39.000 -0.065 0.000 1.027 137 F HN 0.034 nan 8.300 nan 0.000 0.497 138 D N -1.062 119.345 120.400 0.013 0.000 2.117 138 D HA -0.166 4.422 4.640 -0.087 0.000 0.198 138 D C 2.381 178.591 176.300 -0.150 0.000 0.982 138 D CA 1.644 55.642 54.000 -0.003 0.000 0.828 138 D CB -0.171 40.667 40.800 0.064 0.000 0.967 138 D HN 0.136 nan 8.370 nan 0.000 0.464 139 S N 0.313 115.879 115.700 -0.222 0.000 2.356 139 S HA -0.150 4.268 4.470 -0.087 0.000 0.223 139 S C 1.827 176.197 174.600 -0.382 0.000 1.032 139 S CA 0.480 58.524 58.200 -0.260 0.000 1.005 139 S CB -0.385 62.659 63.200 -0.259 0.000 0.867 139 S HN 0.186 nan 8.310 nan 0.000 0.449 140 L N 2.059 122.892 121.223 -0.650 0.000 2.013 140 L HA -0.108 4.179 4.340 -0.087 0.000 0.212 140 L C 2.197 178.786 176.870 -0.469 0.000 1.073 140 L CA 1.745 56.183 54.840 -0.671 0.000 0.753 140 L CB -0.759 40.708 42.059 -0.986 0.000 0.890 140 L HN 0.155 nan 8.230 nan 0.000 0.432 141 V N -0.506 119.129 119.914 -0.464 0.000 2.427 141 V HA -0.265 3.803 4.120 -0.087 0.000 0.248 141 V C 2.573 178.571 176.094 -0.159 0.000 1.051 141 V CA 1.987 64.126 62.300 -0.268 0.000 1.048 141 V CB -0.665 31.064 31.823 -0.157 0.000 0.666 141 V HN 0.464 nan 8.190 nan 0.000 0.456 142 K N -0.445 119.864 120.400 -0.152 0.000 2.167 142 K HA -0.093 4.174 4.320 -0.087 0.000 0.203 142 K C 2.089 178.613 176.600 -0.126 0.000 1.052 142 K CA 1.036 57.260 56.287 -0.104 0.000 0.956 142 K CB -0.064 32.391 32.500 -0.077 0.000 0.735 142 K HN 0.515 nan 8.250 nan 0.000 0.451 143 Q N 0.115 119.816 119.800 -0.166 0.000 2.424 143 Q HA -0.010 4.278 4.340 -0.087 0.000 0.204 143 Q C 0.664 176.539 176.000 -0.208 0.000 0.933 143 Q CA 0.636 56.340 55.803 -0.165 0.000 0.929 143 Q CB 0.747 29.392 28.738 -0.155 0.000 1.037 143 Q HN 0.303 nan 8.270 nan 0.000 0.511 144 T N -4.405 110.009 114.554 -0.233 0.000 2.693 144 T HA 0.268 4.565 4.350 -0.087 0.000 0.278 144 T C 0.008 174.546 174.700 -0.269 0.000 0.994 144 T CA -0.737 61.199 62.100 -0.274 0.000 1.033 144 T CB 0.835 69.591 68.868 -0.186 0.000 1.342 144 T HN 0.083 nan 8.240 nan 0.000 0.538 145 H N -1.159 117.882 119.070 -0.049 0.000 2.549 145 H HA 0.468 4.971 4.556 -0.087 0.000 0.279 145 H C 0.225 175.539 175.328 -0.023 0.000 1.018 145 H CA -0.451 55.580 56.048 -0.028 0.000 1.175 145 H CB 0.368 30.122 29.762 -0.013 0.000 1.485 145 H HN 0.221 nan 8.280 nan 0.000 0.543 146 V N 3.559 123.496 119.914 0.038 0.000 2.557 146 V HA -0.028 4.039 4.120 -0.087 0.000 0.301 146 V C -1.780 174.342 176.094 0.047 0.000 1.026 146 V CA -1.137 61.177 62.300 0.022 0.000 1.137 146 V CB 0.409 32.191 31.823 -0.069 0.000 0.917 146 V HN 0.189 nan 8.190 nan 0.000 0.484 147 P HA 0.042 nan 4.420 nan 0.000 0.268 147 P C -0.086 177.332 177.300 0.197 0.000 1.208 147 P CA -0.232 62.942 63.100 0.123 0.000 0.777 147 P CB 0.307 32.078 31.700 0.118 0.000 0.875 148 N N 2.742 121.567 118.700 0.208 0.000 3.050 148 N HA 0.224 4.912 4.740 -0.087 0.000 0.289 148 N C -0.815 174.895 175.510 0.334 0.000 1.209 148 N CA 0.040 53.291 53.050 0.336 0.000 1.154 148 N CB -1.259 37.378 38.487 0.249 0.000 1.444 148 N HN 0.330 nan 8.380 nan 0.000 0.529 149 L N -1.257 120.208 121.223 0.403 0.000 2.866 149 L HA 0.682 4.970 4.340 -0.087 0.000 0.262 149 L C -1.730 175.291 176.870 0.252 0.000 0.986 149 L CA -1.205 53.737 54.840 0.170 0.000 0.925 149 L CB 1.018 43.112 42.059 0.059 0.000 1.484 149 L HN 0.004 nan 8.230 nan 0.000 0.414 150 F N -0.304 119.608 119.950 -0.063 0.000 2.662 150 F HA 0.954 5.430 4.527 -0.085 0.000 0.312 150 F C -0.885 174.882 175.800 -0.055 0.000 1.113 150 F CA -0.300 57.666 58.000 -0.055 0.000 0.951 150 F CB 1.547 40.432 39.000 -0.191 0.000 1.344 150 F HN 0.740 nan 8.300 nan 0.000 0.462 151 S N 1.330 117.082 115.700 0.087 0.000 2.549 151 S HA 0.860 5.277 4.470 -0.087 0.000 0.280 151 S C -1.589 173.039 174.600 0.047 0.000 1.109 151 S CA -0.839 57.280 58.200 -0.134 0.000 0.905 151 S CB 1.934 64.900 63.200 -0.391 0.000 1.081 151 S HN 0.860 nan 8.310 nan 0.000 0.477 152 L N 1.753 122.954 121.223 -0.037 0.000 2.381 152 L HA 0.575 4.862 4.340 -0.087 0.000 0.274 152 L C -0.467 176.440 176.870 0.062 0.000 0.988 152 L CA -0.384 54.487 54.840 0.051 0.000 0.824 152 L CB 2.068 44.170 42.059 0.070 0.000 1.263 152 L HN 0.775 nan 8.230 nan 0.000 0.410 153 Q N 4.983 124.862 119.800 0.132 0.000 2.401 153 Q HA 0.485 4.772 4.340 -0.087 0.000 0.260 153 Q C -1.724 174.257 176.000 -0.031 0.000 1.034 153 Q CA -0.545 55.354 55.803 0.160 0.000 0.737 153 Q CB 1.290 30.159 28.738 0.219 0.000 1.227 153 Q HN 0.620 nan 8.270 nan 0.000 0.488 154 L N 3.436 124.582 121.223 -0.128 0.000 2.272 154 L HA 0.523 4.811 4.340 -0.087 0.000 0.289 154 L C -0.595 176.214 176.870 -0.102 0.000 1.032 154 L CA -0.864 53.758 54.840 -0.364 0.000 0.810 154 L CB 1.275 42.944 42.059 -0.650 0.000 1.205 154 L HN 0.624 nan 8.230 nan 0.000 0.422 155 c N 2.929 121.545 118.600 0.025 0.000 2.303 155 c HA 0.683 5.201 4.570 -0.087 0.000 0.326 155 c C 1.153 175.352 174.090 0.181 0.000 1.285 155 c CA -0.635 55.748 56.329 0.090 0.000 1.675 155 c CB 0.542 43.093 42.510 0.068 0.000 2.289 155 c HN 0.984 nan 8.230 nan 0.000 0.512 156 G N 1.630 110.505 108.800 0.126 0.000 2.543 156 G HA2 0.612 4.520 3.960 -0.087 0.000 0.267 156 G HA3 0.612 4.520 3.960 -0.087 0.000 0.267 156 G C 0.290 175.231 174.900 0.070 0.000 1.406 156 G CA 0.073 45.249 45.100 0.126 0.000 1.048 156 G HN 1.092 nan 8.290 nan 0.000 0.548 170 V N 0.565 120.441 119.914 -0.064 0.000 3.103 170 V HA 1.066 5.133 4.120 -0.087 0.000 0.318 170 V C 0.322 176.403 176.094 -0.022 0.000 1.114 170 V CA 0.177 62.450 62.300 -0.045 0.000 1.020 170 V CB 1.109 32.855 31.823 -0.128 0.000 1.085 170 V HN 0.762 nan 8.190 nan 0.000 0.446 171 G N -1.118 107.743 108.800 0.101 0.000 2.687 171 G HA2 0.927 4.835 3.960 -0.087 0.000 0.291 171 G HA3 0.927 4.835 3.960 -0.087 0.000 0.291 171 G C -0.482 174.528 174.900 0.182 0.000 1.420 171 G CA -0.203 44.958 45.100 0.102 0.000 0.796 171 G HN 1.801 nan 8.290 nan 0.000 0.485 172 G N -1.524 107.326 108.800 0.084 0.000 2.321 172 G HA2 0.595 4.502 3.960 -0.087 0.000 0.296 172 G HA3 0.595 4.502 3.960 -0.087 0.000 0.296 172 G C -1.392 173.514 174.900 0.009 0.000 1.287 172 G CA 0.135 45.250 45.100 0.024 0.000 0.846 172 G HN 1.263 nan 8.290 nan 0.000 0.508 173 S N -0.426 115.282 115.700 0.013 0.000 2.541 173 S HA 0.688 5.106 4.470 -0.087 0.000 0.280 173 S C -0.568 174.071 174.600 0.065 0.000 1.112 173 S CA -0.511 57.715 58.200 0.044 0.000 0.925 173 S CB 1.716 64.957 63.200 0.069 0.000 1.067 173 S HN 0.843 nan 8.310 nan 0.000 0.479 174 M N 4.434 124.075 119.600 0.067 0.000 2.018 174 M HA 0.483 4.911 4.480 -0.087 0.000 0.311 174 M C -1.754 174.621 176.300 0.126 0.000 0.928 174 M CA -0.663 54.686 55.300 0.082 0.000 0.911 174 M CB 0.229 32.839 32.600 0.016 0.000 1.447 174 M HN 0.437 nan 8.290 nan 0.000 0.407 175 I N 6.561 127.238 120.570 0.178 0.000 2.322 175 I HA 0.252 4.370 4.170 -0.087 0.000 0.292 175 I C -0.171 176.080 176.117 0.224 0.000 1.060 175 I CA -0.272 61.141 61.300 0.187 0.000 1.309 175 I CB 0.202 38.331 38.000 0.215 0.000 1.415 175 I HN 0.740 nan 8.210 nan 0.000 0.492 176 I N 5.522 126.219 120.570 0.212 0.000 2.312 176 I HA 0.376 4.493 4.170 -0.087 0.000 0.291 176 I C 1.127 177.396 176.117 0.254 0.000 1.031 176 I CA 0.116 61.586 61.300 0.282 0.000 1.293 176 I CB 1.049 39.188 38.000 0.231 0.000 1.403 176 I HN 0.870 nan 8.210 nan 0.000 0.484 177 G N 3.857 112.852 108.800 0.324 0.000 2.144 177 G HA2 -0.035 3.873 3.960 -0.087 0.000 0.218 177 G HA3 -0.035 3.873 3.960 -0.087 0.000 0.218 177 G C 0.177 175.184 174.900 0.178 0.000 0.988 177 G CA -0.278 44.966 45.100 0.240 0.000 0.659 177 G HN 1.179 nan 8.290 nan 0.000 0.522 178 G N -1.277 107.627 108.800 0.173 0.000 2.341 178 G HA2 0.579 4.487 3.960 -0.087 0.000 0.299 178 G HA3 0.579 4.487 3.960 -0.087 0.000 0.299 178 G C -1.538 173.440 174.900 0.130 0.000 1.274 178 G CA -0.378 44.802 45.100 0.133 0.000 0.853 178 G HN 0.777 nan 8.290 nan 0.000 0.493 179 I N 0.968 121.615 120.570 0.128 0.000 2.465 179 I HA 0.348 4.466 4.170 -0.087 0.000 0.291 179 I C -1.277 174.929 176.117 0.149 0.000 1.014 179 I CA -0.658 60.739 61.300 0.161 0.000 1.093 179 I CB 2.222 40.264 38.000 0.071 0.000 1.267 179 I HN 0.366 nan 8.210 nan 0.000 0.431 180 D N 5.518 126.031 120.400 0.188 0.000 2.427 180 D HA 0.184 4.772 4.640 -0.087 0.000 0.226 180 D C 1.046 177.321 176.300 -0.041 0.000 1.076 180 D CA -0.241 53.805 54.000 0.076 0.000 0.849 180 D CB 0.786 41.621 40.800 0.059 0.000 1.052 180 D HN 0.518 nan 8.370 nan 0.000 0.515 181 H N 1.726 120.800 119.070 0.006 0.000 2.422 181 H HA -0.135 4.369 4.556 -0.087 0.000 0.298 181 H C 1.840 176.937 175.328 -0.385 0.000 1.098 181 H CA 1.565 57.472 56.048 -0.236 0.000 1.315 181 H CB 0.255 29.899 29.762 -0.197 0.000 1.382 181 H HN 0.427 nan 8.280 nan 0.000 0.523 182 S N 0.721 116.353 115.700 -0.114 0.000 2.547 182 S HA -0.023 4.395 4.470 -0.087 0.000 0.235 182 S C 1.935 176.423 174.600 -0.186 0.000 0.980 182 S CA 0.311 58.427 58.200 -0.140 0.000 0.941 182 S CB -0.493 62.663 63.200 -0.074 0.000 0.763 182 S HN 0.308 nan 8.310 nan 0.000 0.532 183 L N 0.123 121.185 121.223 -0.269 0.000 2.558 183 L HA 0.303 4.591 4.340 -0.087 0.000 0.225 183 L C 0.485 177.202 176.870 -0.254 0.000 1.128 183 L CA -0.118 54.527 54.840 -0.326 0.000 0.868 183 L CB -0.339 41.368 42.059 -0.586 0.000 1.006 183 L HN 0.607 nan 8.230 nan 0.000 0.454 184 Y N -2.305 117.794 120.300 -0.335 0.000 2.655 184 Y HA 0.671 5.168 4.550 -0.088 0.000 0.336 184 Y C -0.422 175.425 175.900 -0.089 0.000 1.154 184 Y CA -1.507 56.486 58.100 -0.179 0.000 1.055 184 Y CB 0.994 39.383 38.460 -0.119 0.000 1.295 184 Y HN -0.107 nan 8.280 nan 0.000 0.465 185 T N -0.908 113.680 114.554 0.056 0.000 2.916 185 T HA 0.809 5.107 4.350 -0.087 0.000 0.292 185 T C 0.298 175.082 174.700 0.140 0.000 1.055 185 T CA -0.271 61.810 62.100 -0.032 0.000 1.009 185 T CB 1.104 69.928 68.868 -0.073 0.000 1.118 185 T HN 2.363 nan 8.240 nan 0.000 0.497 186 G N 1.391 110.244 108.800 0.089 0.000 2.642 186 G HA2 -0.008 3.900 3.960 -0.087 0.000 0.231 186 G HA3 -0.008 3.900 3.960 -0.087 0.000 0.231 186 G C -0.275 174.758 174.900 0.221 0.000 1.338 186 G CA -0.326 44.858 45.100 0.140 0.000 0.883 186 G HN 1.266 nan 8.290 nan 0.000 0.570 187 S N -0.691 115.112 115.700 0.172 0.000 2.617 187 S HA 0.682 5.099 4.470 -0.087 0.000 0.283 187 S C 0.398 174.963 174.600 -0.058 0.000 1.189 187 S CA -0.571 57.658 58.200 0.049 0.000 1.036 187 S CB 1.505 64.630 63.200 -0.124 0.000 1.014 187 S HN 0.650 nan 8.310 nan 0.000 0.522 188 L N 1.787 122.858 121.223 -0.254 0.000 2.305 188 L HA 0.389 4.677 4.340 -0.087 0.000 0.281 188 L C -1.145 175.314 176.870 -0.685 0.000 1.085 188 L CA -0.232 54.325 54.840 -0.473 0.000 0.813 188 L CB 0.612 42.320 42.059 -0.586 0.000 1.157 188 L HN 0.651 nan 8.230 nan 0.000 0.436 189 W N 2.733 123.630 121.300 -0.670 0.000 2.587 189 W HA 0.453 5.061 4.660 -0.088 0.000 0.324 189 W C -0.750 175.201 176.519 -0.946 0.000 1.040 189 W CA -0.244 56.584 57.345 -0.862 0.000 1.222 189 W CB 1.133 29.760 29.460 -1.390 0.000 1.381 189 W HN 0.212 nan 8.180 nan 0.000 0.483 190 Y N 1.529 121.682 120.300 -0.246 0.000 2.387 190 Y HA 0.567 5.064 4.550 -0.087 0.000 0.336 190 Y C 0.558 176.638 175.900 0.300 0.000 1.067 190 Y CA -0.768 57.328 58.100 -0.006 0.000 1.114 190 Y CB 2.198 40.628 38.460 -0.049 0.000 1.208 190 Y HN 0.141 nan 8.280 nan 0.000 0.458 191 T N 4.373 119.244 114.554 0.529 0.000 2.863 191 T HA 0.503 4.801 4.350 -0.087 0.000 0.285 191 T C -2.894 171.983 174.700 0.294 0.000 1.009 191 T CA -2.588 59.791 62.100 0.465 0.000 0.989 191 T CB 1.104 70.234 68.868 0.435 0.000 1.004 191 T HN 0.239 nan 8.240 nan 0.000 0.455 192 P HA 0.290 nan 4.420 nan 0.000 0.271 192 P C -0.552 176.853 177.300 0.175 0.000 1.216 192 P CA -0.215 62.986 63.100 0.169 0.000 0.776 192 P CB 0.333 32.114 31.700 0.135 0.000 0.881 193 I N 3.523 124.196 120.570 0.172 0.000 2.337 193 I HA 0.152 4.270 4.170 -0.087 0.000 0.291 193 I C 1.984 178.200 176.117 0.166 0.000 1.046 193 I CA -0.086 61.340 61.300 0.209 0.000 1.324 193 I CB 0.599 38.751 38.000 0.254 0.000 1.409 193 I HN 0.442 nan 8.210 nan 0.000 0.494 194 R N 5.789 126.400 120.500 0.185 0.000 2.083 194 R HA -0.033 4.254 4.340 -0.087 0.000 0.237 194 R C 0.807 177.176 176.300 0.116 0.000 1.137 194 R CA 1.402 57.593 56.100 0.152 0.000 0.951 194 R CB 0.269 30.679 30.300 0.184 0.000 0.851 194 R HN 0.603 nan 8.270 nan 0.000 0.434 195 R N 0.116 120.721 120.500 0.175 0.000 2.566 195 R HA 0.106 4.394 4.340 -0.087 0.000 0.271 195 R C -1.613 174.784 176.300 0.162 0.000 1.071 195 R CA -0.474 55.671 56.100 0.076 0.000 0.915 195 R CB 1.609 31.867 30.300 -0.070 0.000 1.228 195 R HN 0.054 nan 8.270 nan 0.000 0.449 196 E N 4.931 125.054 120.200 -0.129 0.000 1.814 196 E HA 0.078 4.375 4.350 -0.087 0.000 0.264 196 E C -0.233 176.281 176.600 -0.142 0.000 1.179 196 E CA 0.053 56.122 56.400 -0.552 0.000 0.972 196 E CB 0.231 29.274 29.700 -1.095 0.000 1.077 196 E HN 0.498 nan 8.360 nan 0.000 0.417 197 W N 1.808 123.037 121.300 -0.119 0.000 4.558 197 W HA 0.177 4.785 4.660 -0.087 0.000 0.167 197 W C -0.336 176.181 176.519 -0.003 0.000 3.435 197 W CA -0.279 57.044 57.345 -0.036 0.000 1.301 197 W CB -0.451 28.982 29.460 -0.045 0.000 2.030 197 W HN 0.071 nan 8.180 nan 0.000 0.464 198 Y N 0.535 120.558 120.300 -0.462 0.000 2.344 198 Y HA 0.344 4.842 4.550 -0.088 0.000 0.330 198 Y C -0.153 175.652 175.900 -0.159 0.000 1.330 198 Y CA -0.362 57.498 58.100 -0.400 0.000 1.479 198 Y CB 0.154 38.212 38.460 -0.670 0.000 1.428 198 Y HN -0.165 nan 8.280 nan 0.000 0.544 199 Y N 1.004 121.484 120.300 0.300 0.000 2.632 199 Y HA 0.125 4.622 4.550 -0.088 0.000 0.336 199 Y C 0.255 176.297 175.900 0.236 0.000 1.237 199 Y CA -0.375 57.926 58.100 0.335 0.000 1.595 199 Y CB -0.127 38.553 38.460 0.368 0.000 1.508 199 Y HN 0.402 nan 8.280 nan 0.000 0.480 200 E N 2.986 123.377 120.200 0.318 0.000 2.259 200 E HA 0.473 4.771 4.350 -0.087 0.000 0.281 200 E C -0.814 175.942 176.600 0.260 0.000 1.027 200 E CA -0.602 55.959 56.400 0.269 0.000 0.838 200 E CB 0.860 30.804 29.700 0.407 0.000 1.066 200 E HN 0.412 nan 8.360 nan 0.000 0.401 201 V N 1.683 121.718 119.914 0.201 0.000 3.155 201 V HA 0.635 4.703 4.120 -0.087 0.000 0.313 201 V C -0.482 175.691 176.094 0.132 0.000 1.162 201 V CA -1.017 61.384 62.300 0.169 0.000 1.048 201 V CB 1.643 33.561 31.823 0.158 0.000 1.092 201 V HN 0.649 nan 8.190 nan 0.000 0.447 202 I N 1.735 122.366 120.570 0.101 0.000 2.410 202 I HA 0.471 4.589 4.170 -0.087 0.000 0.286 202 I C -0.663 175.472 176.117 0.030 0.000 1.009 202 I CA -0.428 60.923 61.300 0.085 0.000 1.111 202 I CB 1.760 39.817 38.000 0.095 0.000 1.262 202 I HN 0.500 nan 8.210 nan 0.000 0.443 203 I N 6.802 127.394 120.570 0.037 0.000 2.371 203 I HA 0.093 4.211 4.170 -0.087 0.000 0.290 203 I C 1.177 177.332 176.117 0.064 0.000 1.028 203 I CA -0.235 61.053 61.300 -0.021 0.000 1.345 203 I CB 1.547 39.519 38.000 -0.047 0.000 1.407 203 I HN 0.491 nan 8.210 nan 0.000 0.501 204 V N 2.970 122.892 119.914 0.013 0.000 3.643 204 V HA 0.390 4.458 4.120 -0.087 0.000 0.280 204 V C 0.562 176.689 176.094 0.056 0.000 1.351 204 V CA 0.115 62.451 62.300 0.059 0.000 1.073 204 V CB -0.201 31.629 31.823 0.011 0.000 0.863 204 V HN 0.895 nan 8.190 nan 0.000 0.436 205 R N -0.489 119.982 120.500 -0.050 0.000 2.728 205 R HA 0.614 4.902 4.340 -0.087 0.000 0.259 205 R C -2.557 173.551 176.300 -0.320 0.000 1.057 205 R CA -0.346 55.663 56.100 -0.152 0.000 0.908 205 R CB 2.442 32.498 30.300 -0.406 0.000 1.259 205 R HN 0.055 nan 8.270 nan 0.000 0.472 206 V N 2.735 122.393 119.914 -0.428 0.000 2.638 206 V HA 0.495 4.562 4.120 -0.087 0.000 0.306 206 V C -0.824 175.182 176.094 -0.146 0.000 1.052 206 V CA -0.729 61.346 62.300 -0.376 0.000 0.885 206 V CB 2.024 33.437 31.823 -0.683 0.000 0.999 206 V HN 0.760 nan 8.190 nan 0.000 0.424 207 E N 4.505 124.671 120.200 -0.056 0.000 2.266 207 E HA 0.678 4.975 4.350 -0.087 0.000 0.268 207 E C -1.434 175.154 176.600 -0.019 0.000 0.879 207 E CA -0.741 55.648 56.400 -0.019 0.000 0.762 207 E CB 3.207 32.929 29.700 0.037 0.000 1.199 207 E HN 0.504 nan 8.360 nan 0.000 0.422 208 I N 2.485 123.050 120.570 -0.009 0.000 2.466 208 I HA 0.183 4.301 4.170 -0.087 0.000 0.289 208 I C 0.228 176.361 176.117 0.027 0.000 1.026 208 I CA -0.607 60.697 61.300 0.007 0.000 1.078 208 I CB 1.490 39.486 38.000 -0.006 0.000 1.249 208 I HN 0.642 nan 8.210 nan 0.000 0.429 209 N N 4.531 123.262 118.700 0.052 0.000 2.713 209 N HA -0.223 4.464 4.740 -0.087 0.000 0.251 209 N C 0.734 176.266 175.510 0.038 0.000 1.117 209 N CA 1.685 54.769 53.050 0.056 0.000 0.770 209 N CB -0.653 37.865 38.487 0.053 0.000 1.137 209 N HN 1.165 nan 8.380 nan 0.000 0.566 210 G N -2.214 106.604 108.800 0.030 0.000 2.195 210 G HA2 -0.282 3.626 3.960 -0.087 0.000 0.224 210 G HA3 -0.282 3.626 3.960 -0.087 0.000 0.224 210 G C -0.342 174.565 174.900 0.011 0.000 0.990 210 G CA 0.325 45.440 45.100 0.025 0.000 0.639 210 G HN 0.604 nan 8.290 nan 0.000 0.514 211 Q N 0.762 120.565 119.800 0.006 0.000 2.290 211 Q HA 0.481 4.769 4.340 -0.087 0.000 0.259 211 Q C -0.847 175.144 176.000 -0.015 0.000 0.941 211 Q CA -0.785 55.014 55.803 -0.006 0.000 0.912 211 Q CB 1.826 30.561 28.738 -0.004 0.000 1.244 211 Q HN 0.283 nan 8.270 nan 0.000 0.441 212 D N 1.973 122.356 120.400 -0.028 0.000 2.458 212 D HA -0.032 4.556 4.640 -0.087 0.000 0.243 212 D C 0.571 176.868 176.300 -0.004 0.000 1.146 212 D CA 0.208 54.188 54.000 -0.034 0.000 0.877 212 D CB 0.857 41.624 40.800 -0.056 0.000 1.176 212 D HN 0.538 nan 8.370 nan 0.000 0.461 213 L N 3.017 124.255 121.223 0.025 0.000 2.633 213 L HA -0.047 4.241 4.340 -0.087 0.000 0.235 213 L C 0.705 177.608 176.870 0.054 0.000 1.163 213 L CA 0.332 55.204 54.840 0.054 0.000 0.859 213 L CB -0.638 41.491 42.059 0.116 0.000 0.973 213 L HN 0.617 nan 8.230 nan 0.000 0.451 214 K N 1.028 121.453 120.400 0.041 0.000 4.405 214 K HA -0.182 4.086 4.320 -0.087 0.000 0.287 214 K C -0.518 176.077 176.600 -0.009 0.000 0.905 214 K CA 0.722 57.014 56.287 0.008 0.000 0.867 214 K CB -1.048 31.446 32.500 -0.011 0.000 1.652 214 K HN 0.305 nan 8.250 nan 0.000 0.435 215 M N 0.427 120.011 119.600 -0.026 0.000 2.520 215 M HA 0.170 4.598 4.480 -0.087 0.000 0.283 215 M C -0.514 175.628 176.300 -0.263 0.000 1.237 215 M CA -1.020 54.187 55.300 -0.154 0.000 0.885 215 M CB 1.922 34.389 32.600 -0.222 0.000 1.727 215 M HN 0.137 nan 8.290 nan 0.000 0.468 216 D N 1.584 121.828 120.400 -0.259 0.000 2.434 216 D HA 0.025 4.613 4.640 -0.087 0.000 0.252 216 D C 1.229 177.283 176.300 -0.410 0.000 1.185 216 D CA -0.037 53.822 54.000 -0.235 0.000 0.886 216 D CB 1.061 41.758 40.800 -0.172 0.000 1.148 216 D HN 0.860 nan 8.370 nan 0.000 0.483 217 c N 4.027 122.446 118.600 -0.302 0.000 2.401 217 c HA -0.072 4.445 4.570 -0.087 0.000 0.286 217 c C 2.123 176.100 174.090 -0.190 0.000 1.332 217 c CA 0.099 56.257 56.329 -0.286 0.000 1.795 217 c CB -0.658 41.883 42.510 0.052 0.000 1.922 217 c HN 0.626 nan 8.230 nan 0.000 0.520 218 K N 0.724 121.050 120.400 -0.124 0.000 2.209 218 K HA -0.111 4.157 4.320 -0.087 0.000 0.204 218 K C 2.160 178.735 176.600 -0.041 0.000 1.048 218 K CA 1.470 57.752 56.287 -0.007 0.000 0.940 218 K CB -0.165 32.353 32.500 0.030 0.000 0.729 218 K HN 0.568 nan 8.250 nan 0.000 0.451 219 E N 0.075 120.143 120.200 -0.219 0.000 2.153 219 E HA -0.180 4.118 4.350 -0.087 0.000 0.194 219 E C 1.779 178.364 176.600 -0.025 0.000 0.988 219 E CA 1.263 57.551 56.400 -0.185 0.000 0.811 219 E CB -0.245 29.277 29.700 -0.297 0.000 0.746 219 E HN 0.550 nan 8.360 nan 0.000 0.466 220 Y N 0.697 121.020 120.300 0.039 0.000 2.352 220 Y HA -0.037 4.460 4.550 -0.087 0.000 0.292 220 Y C 1.423 177.350 175.900 0.045 0.000 1.136 220 Y CA 0.343 58.461 58.100 0.031 0.000 1.227 220 Y CB 0.173 38.637 38.460 0.008 0.000 0.991 220 Y HN 0.008 nan 8.280 nan 0.000 0.545 221 N N -0.850 117.976 118.700 0.209 0.000 2.328 221 N HA -0.007 4.681 4.740 -0.087 0.000 0.247 221 N C -1.188 174.413 175.510 0.152 0.000 1.165 221 N CA -0.044 53.108 53.050 0.171 0.000 0.873 221 N CB 0.213 38.814 38.487 0.191 0.000 1.125 221 N HN 0.204 nan 8.380 nan 0.000 0.513 222 Y N 2.964 123.220 120.300 -0.074 0.000 2.404 222 Y HA 0.140 4.638 4.550 -0.087 0.000 0.344 222 Y C 0.710 176.478 175.900 -0.221 0.000 0.970 222 Y CA -1.219 56.705 58.100 -0.293 0.000 1.180 222 Y CB 0.527 38.795 38.460 -0.320 0.000 1.138 222 Y HN 0.036 nan 8.280 nan 0.000 0.510 223 D N 4.687 124.704 120.400 -0.639 0.000 2.368 223 D HA 0.110 4.698 4.640 -0.087 0.000 0.218 223 D C -0.581 175.748 176.300 0.049 0.000 1.112 223 D CA -0.039 53.673 54.000 -0.478 0.000 0.834 223 D CB 0.106 40.632 40.800 -0.456 0.000 0.953 223 D HN 0.655 nan 8.370 nan 0.000 0.505 224 K N -2.170 118.237 120.400 0.011 0.000 2.736 224 K HA 0.428 4.696 4.320 -0.087 0.000 0.290 224 K C -1.813 174.793 176.600 0.009 0.000 1.033 224 K CA -0.820 55.523 56.287 0.094 0.000 0.852 224 K CB 0.724 33.289 32.500 0.108 0.000 1.494 224 K HN -0.170 nan 8.250 nan 0.000 0.378 225 S N 1.105 116.830 115.700 0.042 0.000 2.532 225 S HA 0.699 5.116 4.470 -0.087 0.000 0.299 225 S C -0.575 174.034 174.600 0.015 0.000 1.105 225 S CA -0.831 57.380 58.200 0.018 0.000 1.018 225 S CB 0.630 63.864 63.200 0.056 0.000 1.021 225 S HN 0.582 nan 8.310 nan 0.000 0.483 226 I N -0.793 119.765 120.570 -0.020 0.000 3.074 226 I HA 0.797 4.915 4.170 -0.087 0.000 0.310 226 I C -1.360 174.818 176.117 0.102 0.000 1.153 226 I CA -1.285 60.034 61.300 0.032 0.000 0.993 226 I CB 1.872 39.808 38.000 -0.106 0.000 1.237 226 I HN 0.263 nan 8.210 nan 0.000 0.443 227 V N 2.562 122.601 119.914 0.208 0.000 2.347 227 V HA 0.394 4.461 4.120 -0.087 0.000 0.280 227 V C -0.983 175.263 176.094 0.253 0.000 1.021 227 V CA 0.069 62.508 62.300 0.231 0.000 0.847 227 V CB 0.938 32.913 31.823 0.254 0.000 0.990 227 V HN 0.749 nan 8.190 nan 0.000 0.444 228 D N 2.951 123.456 120.400 0.174 0.000 2.421 228 D HA 0.225 4.813 4.640 -0.087 0.000 0.254 228 D C 1.141 177.503 176.300 0.103 0.000 1.238 228 D CA -0.054 54.032 54.000 0.143 0.000 0.919 228 D CB 1.863 42.728 40.800 0.109 0.000 1.152 228 D HN 0.464 nan 8.370 nan 0.000 0.552 229 S N 1.445 117.191 115.700 0.076 0.000 2.469 229 S HA -0.045 4.372 4.470 -0.087 0.000 0.238 229 S C 1.792 176.419 174.600 0.045 0.000 0.998 229 S CA 0.764 58.989 58.200 0.041 0.000 0.957 229 S CB -0.042 63.139 63.200 -0.032 0.000 0.764 229 S HN 0.414 nan 8.310 nan 0.000 0.514 230 G N 0.191 109.006 108.800 0.025 0.000 2.985 230 G HA2 0.300 4.208 3.960 -0.087 0.000 0.209 230 G HA3 0.300 4.208 3.960 -0.087 0.000 0.209 230 G C 0.070 174.979 174.900 0.015 0.000 1.165 230 G CA -0.050 45.044 45.100 -0.010 0.000 0.776 230 G HN 0.470 nan 8.290 nan 0.000 0.541 231 T N -0.008 114.575 114.554 0.048 0.000 2.797 231 T HA 0.371 4.669 4.350 -0.087 0.000 0.279 231 T C 1.267 176.004 174.700 0.063 0.000 0.991 231 T CA -0.354 61.774 62.100 0.048 0.000 0.979 231 T CB 1.984 70.878 68.868 0.043 0.000 0.943 231 T HN -0.040 nan 8.240 nan 0.000 0.444 232 T N 3.324 117.912 114.554 0.057 0.000 2.732 232 T HA -0.003 4.294 4.350 -0.087 0.000 0.261 232 T C 1.101 175.835 174.700 0.058 0.000 1.040 232 T CA 0.972 63.113 62.100 0.068 0.000 1.145 232 T CB -0.052 68.848 68.868 0.054 0.000 0.866 232 T HN 0.434 nan 8.240 nan 0.000 0.427 233 N N 1.036 119.753 118.700 0.029 0.000 2.413 233 N HA 0.396 5.083 4.740 -0.087 0.000 0.266 233 N C -0.753 174.760 175.510 0.004 0.000 1.238 233 N CA -0.734 52.319 53.050 0.004 0.000 0.972 233 N CB 0.325 38.792 38.487 -0.034 0.000 1.210 233 N HN 0.101 nan 8.380 nan 0.000 0.547 234 L N 0.749 121.961 121.223 -0.018 0.000 2.260 234 L HA 0.342 4.630 4.340 -0.087 0.000 0.289 234 L C -0.319 176.535 176.870 -0.027 0.000 1.057 234 L CA -0.058 54.774 54.840 -0.013 0.000 0.811 234 L CB 0.012 42.056 42.059 -0.025 0.000 1.184 234 L HN 0.327 nan 8.230 nan 0.000 0.429 235 R N 5.922 126.410 120.500 -0.020 0.000 2.294 235 R HA 0.683 4.971 4.340 -0.087 0.000 0.319 235 R C -1.191 175.105 176.300 -0.005 0.000 0.984 235 R CA -0.610 55.471 56.100 -0.032 0.000 0.861 235 R CB 1.247 31.516 30.300 -0.051 0.000 1.104 235 R HN 0.629 nan 8.270 nan 0.000 0.451 236 L N 4.020 125.262 121.223 0.032 0.000 2.354 236 L HA 0.544 4.831 4.340 -0.087 0.000 0.269 236 L C -2.314 174.607 176.870 0.084 0.000 1.005 236 L CA -2.745 52.147 54.840 0.087 0.000 0.819 236 L CB 2.185 44.350 42.059 0.178 0.000 1.311 236 L HN 0.284 nan 8.230 nan 0.000 0.423 237 P HA 0.008 nan 4.420 nan 0.000 0.267 237 P C 0.259 177.645 177.300 0.144 0.000 1.200 237 P CA -0.179 62.975 63.100 0.091 0.000 0.772 237 P CB 0.721 32.502 31.700 0.135 0.000 0.855 238 K N 3.658 124.127 120.400 0.116 0.000 2.030 238 K HA -0.320 3.948 4.320 -0.087 0.000 0.222 238 K C 1.803 178.516 176.600 0.188 0.000 1.056 238 K CA 2.334 58.711 56.287 0.150 0.000 0.957 238 K CB -0.288 32.275 32.500 0.103 0.000 0.727 238 K HN 0.246 nan 8.250 nan 0.000 0.452 239 K N 0.022 120.498 120.400 0.127 0.000 2.063 239 K HA -0.148 4.120 4.320 -0.087 0.000 0.208 239 K C 1.925 178.586 176.600 0.101 0.000 1.048 239 K CA 1.813 58.151 56.287 0.085 0.000 0.928 239 K CB 0.001 32.517 32.500 0.027 0.000 0.713 239 K HN 0.116 nan 8.250 nan 0.000 0.442 240 V N 0.899 120.897 119.914 0.140 0.000 2.427 240 V HA -0.199 3.868 4.120 -0.087 0.000 0.248 240 V C 2.003 178.187 176.094 0.151 0.000 1.051 240 V CA 1.666 64.064 62.300 0.164 0.000 1.048 240 V CB -0.631 31.331 31.823 0.233 0.000 0.666 240 V HN 0.333 nan 8.190 nan 0.000 0.456 241 F N 1.565 121.546 119.950 0.052 0.000 2.126 241 F HA -0.184 4.291 4.527 -0.087 0.000 0.299 241 F C 2.325 178.155 175.800 0.049 0.000 1.096 241 F CA 2.075 60.104 58.000 0.049 0.000 1.255 241 F CB -0.238 38.792 39.000 0.051 0.000 0.997 241 F HN 0.228 nan 8.300 nan 0.000 0.479 242 E N 0.356 120.559 120.200 0.005 0.000 2.031 242 E HA -0.208 4.090 4.350 -0.087 0.000 0.193 242 E C 2.425 178.932 176.600 -0.155 0.000 0.994 242 E CA 1.149 57.486 56.400 -0.104 0.000 0.800 242 E CB -0.560 29.157 29.700 0.030 0.000 0.752 242 E HN 0.491 nan 8.360 nan 0.000 0.447 243 A N 1.571 124.348 122.820 -0.072 0.000 1.902 243 A HA -0.145 4.123 4.320 -0.087 0.000 0.217 243 A C 2.396 179.919 177.584 -0.101 0.000 1.181 243 A CA 1.808 53.806 52.037 -0.064 0.000 0.623 243 A CB -0.680 18.318 19.000 -0.004 0.000 0.818 243 A HN 0.297 nan 8.150 nan 0.000 0.443 244 A N -0.613 122.138 122.820 -0.116 0.000 1.877 244 A HA 0.004 4.272 4.320 -0.087 0.000 0.216 244 A C 2.242 179.715 177.584 -0.184 0.000 1.186 244 A CA 1.773 53.735 52.037 -0.125 0.000 0.620 244 A CB -1.019 17.920 19.000 -0.103 0.000 0.822 244 A HN 0.393 nan 8.150 nan 0.000 0.443 245 V N 0.453 120.166 119.914 -0.336 0.000 2.287 245 V HA -0.305 3.763 4.120 -0.087 0.000 0.248 245 V C 2.571 178.410 176.094 -0.425 0.000 1.053 245 V CA 2.489 64.543 62.300 -0.411 0.000 1.027 245 V CB -0.702 30.751 31.823 -0.616 0.000 0.646 245 V HN 0.721 nan 8.190 nan 0.000 0.447 246 K N -0.105 120.101 120.400 -0.323 0.000 2.032 246 K HA -0.242 4.026 4.320 -0.087 0.000 0.209 246 K C 2.477 178.956 176.600 -0.202 0.000 1.048 246 K CA 2.013 58.145 56.287 -0.258 0.000 0.927 246 K CB -0.372 32.027 32.500 -0.169 0.000 0.712 246 K HN 0.402 nan 8.250 nan 0.000 0.441 247 S N 0.342 115.954 115.700 -0.146 0.000 2.368 247 S HA -0.068 4.349 4.470 -0.087 0.000 0.224 247 S C 1.897 176.458 174.600 -0.066 0.000 1.029 247 S CA 1.128 59.276 58.200 -0.086 0.000 0.988 247 S CB -0.241 62.927 63.200 -0.054 0.000 0.838 247 S HN 0.368 nan 8.310 nan 0.000 0.462 248 I N 0.916 121.440 120.570 -0.076 0.000 2.315 248 I HA -0.149 3.968 4.170 -0.087 0.000 0.248 248 I C 2.553 178.660 176.117 -0.017 0.000 1.117 248 I CA 1.054 62.377 61.300 0.038 0.000 1.404 248 I CB -0.264 37.829 38.000 0.156 0.000 1.071 248 I HN 0.265 nan 8.210 nan 0.000 0.419 249 K N 1.081 121.299 120.400 -0.302 0.000 2.002 249 K HA -0.140 4.128 4.320 -0.087 0.000 0.209 249 K C 2.341 178.895 176.600 -0.077 0.000 1.048 249 K CA 1.578 57.668 56.287 -0.329 0.000 0.930 249 K CB -0.315 31.849 32.500 -0.560 0.000 0.714 249 K HN 0.272 nan 8.250 nan 0.000 0.438 250 A N 1.525 124.290 122.820 -0.091 0.000 1.917 250 A HA -0.192 4.075 4.320 -0.087 0.000 0.219 250 A C 2.347 179.926 177.584 -0.008 0.000 1.182 250 A CA 2.095 54.107 52.037 -0.041 0.000 0.633 250 A CB -0.784 18.187 19.000 -0.049 0.000 0.819 250 A HN 0.384 nan 8.150 nan 0.000 0.448 251 A N -0.207 122.616 122.820 0.004 0.000 2.015 251 A HA 0.021 4.289 4.320 -0.087 0.000 0.219 251 A C 2.057 179.641 177.584 0.000 0.000 1.163 251 A CA 1.940 53.987 52.037 0.018 0.000 0.646 251 A CB -0.553 18.481 19.000 0.056 0.000 0.806 251 A HN 1.110 nan 8.150 nan 0.000 0.448 252 S N -0.596 115.119 115.700 0.026 0.000 2.601 252 S HA 0.137 4.554 4.470 -0.087 0.000 0.244 252 S C 1.226 175.911 174.600 0.143 0.000 1.001 252 S CA 0.535 58.737 58.200 0.004 0.000 0.984 252 S CB -0.335 62.812 63.200 -0.088 0.000 0.842 252 S HN 0.708 nan 8.310 nan 0.000 0.474 253 S N 1.099 116.848 115.700 0.082 0.000 2.465 253 S HA -0.162 4.255 4.470 -0.087 0.000 0.241 253 S C 1.663 176.289 174.600 0.043 0.000 1.000 253 S CA 1.507 59.753 58.200 0.076 0.000 0.964 253 S CB -1.334 61.882 63.200 0.026 0.000 0.763 253 S HN 0.507 nan 8.310 nan 0.000 0.512 254 T N 2.119 116.681 114.554 0.013 0.000 2.624 254 T HA -0.100 4.198 4.350 -0.087 0.000 0.268 254 T C 0.830 175.505 174.700 -0.042 0.000 1.041 254 T CA 1.523 63.609 62.100 -0.022 0.000 1.159 254 T CB -0.265 68.574 68.868 -0.048 0.000 0.863 254 T HN 0.663 nan 8.240 nan 0.000 0.434 255 E N 0.236 120.404 120.200 -0.054 0.000 2.239 255 E HA 0.491 4.789 4.350 -0.087 0.000 0.261 255 E C -0.424 175.977 176.600 -0.333 0.000 1.016 255 E CA -0.681 55.588 56.400 -0.218 0.000 0.882 255 E CB 1.361 30.882 29.700 -0.300 0.000 1.190 255 E HN 0.050 nan 8.360 nan 0.000 0.415 256 K N 1.501 121.597 120.400 -0.508 0.000 2.270 256 K HA 0.426 4.693 4.320 -0.087 0.000 0.255 256 K C -1.653 174.583 176.600 -0.607 0.000 0.936 256 K CA -0.433 55.652 56.287 -0.337 0.000 0.809 256 K CB 0.663 33.080 32.500 -0.137 0.000 1.131 256 K HN 0.254 nan 8.250 nan 0.000 0.427 257 F N 3.112 123.121 119.950 0.099 0.000 2.551 257 F HA 0.412 4.887 4.527 -0.087 0.000 0.316 257 F C -1.984 173.875 175.800 0.098 0.000 1.089 257 F CA -2.568 55.403 58.000 -0.048 0.000 0.915 257 F CB 1.144 39.966 39.000 -0.296 0.000 1.186 257 F HN 0.435 nan 8.300 nan 0.000 0.456 258 P HA -0.010 nan 4.420 nan 0.000 0.266 258 P C 0.317 177.807 177.300 0.317 0.000 1.193 258 P CA 0.260 63.474 63.100 0.189 0.000 0.770 258 P CB 0.715 32.481 31.700 0.110 0.000 0.836 259 D N 1.748 122.326 120.400 0.297 0.000 2.263 259 D HA -0.107 4.481 4.640 -0.087 0.000 0.208 259 D C 1.977 178.466 176.300 0.315 0.000 0.971 259 D CA 1.690 55.906 54.000 0.359 0.000 0.867 259 D CB -0.433 40.505 40.800 0.230 0.000 0.929 259 D HN 0.503 nan 8.370 nan 0.000 0.492 260 G N -0.983 107.952 108.800 0.225 0.000 2.572 260 G HA2 -0.195 3.712 3.960 -0.087 0.000 0.216 260 G HA3 -0.195 3.712 3.960 -0.087 0.000 0.216 260 G C 1.261 176.262 174.900 0.168 0.000 1.133 260 G CA 0.226 45.432 45.100 0.177 0.000 0.791 260 G HN 0.332 nan 8.290 nan 0.000 0.538 261 F N 0.723 120.660 119.950 -0.020 0.000 2.113 261 F HA 0.011 4.485 4.527 -0.087 0.000 0.297 261 F C 1.938 177.599 175.800 -0.231 0.000 1.103 261 F CA 0.848 58.725 58.000 -0.204 0.000 1.248 261 F CB -0.320 38.413 39.000 -0.444 0.000 0.999 261 F HN 0.220 nan 8.300 nan 0.000 0.475 262 W N 0.553 121.750 121.300 -0.172 0.000 2.961 262 W HA 0.077 4.685 4.660 -0.087 0.000 0.240 262 W C 1.390 177.985 176.519 0.127 0.000 1.305 262 W CA 0.219 57.375 57.345 -0.315 0.000 1.465 262 W CB -0.473 28.863 29.460 -0.206 0.000 1.135 262 W HN 0.022 nan 8.180 nan 0.000 0.688 263 L N 0.034 121.410 121.223 0.255 0.000 2.640 263 L HA 0.360 4.648 4.340 -0.087 0.000 0.230 263 L C 1.936 178.897 176.870 0.152 0.000 1.123 263 L CA 0.585 55.571 54.840 0.244 0.000 0.900 263 L CB -0.370 41.801 42.059 0.186 0.000 1.146 263 L HN 0.220 nan 8.230 nan 0.000 0.484 264 G N 0.214 109.077 108.800 0.105 0.000 2.205 264 G HA2 -0.308 3.600 3.960 -0.087 0.000 0.261 264 G HA3 -0.308 3.600 3.960 -0.087 0.000 0.261 264 G C 0.735 175.669 174.900 0.058 0.000 0.980 264 G CA 0.723 45.861 45.100 0.062 0.000 0.632 264 G HN 0.433 nan 8.290 nan 0.000 0.533 265 E N 0.380 120.623 120.200 0.072 0.000 2.004 265 E HA 0.071 4.369 4.350 -0.087 0.000 0.194 265 E C 1.311 177.961 176.600 0.083 0.000 0.981 265 E CA 0.635 57.079 56.400 0.074 0.000 0.842 265 E CB -0.110 29.639 29.700 0.081 0.000 0.796 265 E HN 0.674 nan 8.360 nan 0.000 0.477 266 Q N 0.922 120.784 119.800 0.105 0.000 2.454 266 Q HA 0.260 4.548 4.340 -0.087 0.000 0.247 266 Q C -0.264 175.846 176.000 0.183 0.000 1.028 266 Q CA -0.097 55.775 55.803 0.115 0.000 0.910 266 Q CB 0.551 29.357 28.738 0.113 0.000 1.276 266 Q HN 0.221 nan 8.270 nan 0.000 0.489 267 L N -1.838 119.466 121.223 0.134 0.000 2.319 267 L HA 0.880 5.168 4.340 -0.087 0.000 0.267 267 L C -0.739 176.133 176.870 0.003 0.000 1.011 267 L CA -1.226 53.712 54.840 0.163 0.000 0.818 267 L CB 1.325 43.437 42.059 0.089 0.000 1.316 267 L HN 0.354 nan 8.230 nan 0.000 0.432 268 V N 0.805 120.661 119.914 -0.097 0.000 2.581 268 V HA 0.688 4.756 4.120 -0.087 0.000 0.303 268 V C -0.534 175.303 176.094 -0.430 0.000 1.041 268 V CA -0.218 61.822 62.300 -0.433 0.000 0.907 268 V CB 1.599 32.941 31.823 -0.803 0.000 0.994 268 V HN 1.045 nan 8.190 nan 0.000 0.442 269 c N 5.327 123.582 118.600 -0.575 0.000 2.848 269 c HA 0.786 5.304 4.570 -0.087 0.000 0.317 269 c C -1.019 172.743 174.090 -0.546 0.000 1.260 269 c CA -0.940 55.159 56.329 -0.384 0.000 1.656 269 c CB 1.742 44.122 42.510 -0.217 0.000 2.174 269 c HN 0.921 nan 8.230 nan 0.000 0.479 270 W N 0.392 121.695 121.300 0.005 0.000 3.118 270 W HA 0.369 4.976 4.660 -0.087 0.000 0.328 270 W C -0.531 175.980 176.519 -0.012 0.000 1.239 270 W CA -0.512 56.829 57.345 -0.006 0.000 1.176 270 W CB 1.158 30.619 29.460 0.002 0.000 1.433 270 W HN 0.715 nan 8.180 nan 0.000 0.562 271 Q N 1.671 121.608 119.800 0.228 0.000 2.263 271 Q HA 0.284 4.571 4.340 -0.087 0.000 0.289 271 Q C 0.586 176.656 176.000 0.117 0.000 1.061 271 Q CA 0.227 56.103 55.803 0.121 0.000 0.927 271 Q CB 0.777 29.568 28.738 0.089 0.000 1.154 271 Q HN 0.441 nan 8.270 nan 0.000 0.378 272 A N 4.044 126.913 122.820 0.082 0.000 2.522 272 A HA 0.202 4.470 4.320 -0.087 0.000 0.275 272 A C 1.136 178.766 177.584 0.078 0.000 1.058 272 A CA 0.981 53.063 52.037 0.075 0.000 0.880 272 A CB -1.298 17.731 19.000 0.048 0.000 0.946 272 A HN 1.338 nan 8.150 nan 0.000 0.526 273 G N 1.812 110.672 108.800 0.099 0.000 2.130 273 G HA2 -0.116 3.792 3.960 -0.087 0.000 0.216 273 G HA3 -0.116 3.792 3.960 -0.087 0.000 0.216 273 G C 0.552 175.479 174.900 0.044 0.000 0.999 273 G CA 0.840 45.991 45.100 0.085 0.000 0.686 273 G HN 2.174 nan 8.290 nan 0.000 0.515 274 T N -2.688 111.876 114.554 0.017 0.000 3.145 274 T HA 0.400 4.697 4.350 -0.087 0.000 0.281 274 T C 0.729 175.260 174.700 -0.281 0.000 1.003 274 T CA 0.777 62.839 62.100 -0.062 0.000 0.901 274 T CB 0.512 69.383 68.868 0.006 0.000 1.112 274 T HN 0.393 nan 8.240 nan 0.000 0.535 275 T N 6.028 120.351 114.554 -0.384 0.000 2.831 275 T HA 0.191 4.488 4.350 -0.087 0.000 0.291 275 T C -2.124 171.960 174.700 -1.026 0.000 0.981 275 T CA -0.568 60.947 62.100 -0.975 0.000 1.174 275 T CB 0.690 68.845 68.868 -1.188 0.000 0.929 275 T HN 0.230 nan 8.240 nan 0.000 0.532 276 P HA 0.101 nan 4.420 nan 0.000 0.226 276 P C 0.271 177.376 177.300 -0.325 0.000 1.783 276 P CA -0.346 62.404 63.100 -0.582 0.000 0.980 276 P CB -0.299 31.075 31.700 -0.544 0.000 1.967 277 W N 2.228 123.447 121.300 -0.136 0.000 2.321 277 W HA -0.297 4.310 4.660 -0.088 0.000 0.306 277 W C 2.132 178.664 176.519 0.022 0.000 1.217 277 W CA 1.411 58.752 57.345 -0.006 0.000 1.257 277 W CB -1.394 28.034 29.460 -0.053 0.000 1.145 277 W HN 0.292 nan 8.180 nan 0.000 0.509 278 N N 1.632 120.419 118.700 0.144 0.000 2.348 278 N HA -0.233 4.455 4.740 -0.087 0.000 0.185 278 N C 1.441 176.941 175.510 -0.018 0.000 1.019 278 N CA 2.082 55.136 53.050 0.007 0.000 0.880 278 N CB -1.191 37.217 38.487 -0.131 0.000 0.965 278 N HN 0.451 nan 8.380 nan 0.000 0.437 279 I N -4.178 116.338 120.570 -0.089 0.000 3.059 279 I HA 0.201 4.319 4.170 -0.087 0.000 0.270 279 I C -0.473 175.511 176.117 -0.221 0.000 1.238 279 I CA 0.017 61.194 61.300 -0.204 0.000 1.478 279 I CB -0.189 37.600 38.000 -0.352 0.000 1.097 279 I HN -0.163 nan 8.210 nan 0.000 0.455 280 F N 4.354 124.384 119.950 0.134 0.000 2.410 280 F HA 0.542 5.017 4.527 -0.086 0.000 0.349 280 F C -2.008 173.926 175.800 0.224 0.000 1.117 280 F CA -2.974 55.163 58.000 0.228 0.000 1.104 280 F CB 0.512 39.669 39.000 0.262 0.000 1.122 280 F HN -0.099 nan 8.300 nan 0.000 0.483 281 P HA 0.178 nan 4.420 nan 0.000 0.274 281 P C -0.714 176.786 177.300 0.333 0.000 1.237 281 P CA -0.238 63.032 63.100 0.284 0.000 0.793 281 P CB 1.496 33.317 31.700 0.201 0.000 0.977 282 V N -0.080 119.963 119.914 0.215 0.000 2.644 282 V HA 0.506 4.574 4.120 -0.087 0.000 0.295 282 V C 0.171 176.355 176.094 0.150 0.000 1.053 282 V CA -0.685 61.736 62.300 0.201 0.000 0.987 282 V CB 0.571 32.467 31.823 0.122 0.000 1.006 282 V HN 0.302 nan 8.190 nan 0.000 0.472 283 I N 2.785 123.439 120.570 0.139 0.000 2.404 283 I HA 0.476 4.594 4.170 -0.087 0.000 0.293 283 I C 0.050 176.158 176.117 -0.016 0.000 0.992 283 I CA -0.166 61.157 61.300 0.039 0.000 1.149 283 I CB 2.000 40.000 38.000 -0.000 0.000 1.315 283 I HN 0.687 nan 8.210 nan 0.000 0.446 284 S N 6.851 122.508 115.700 -0.072 0.000 2.498 284 S HA 0.608 5.026 4.470 -0.087 0.000 0.317 284 S C -0.472 173.997 174.600 -0.219 0.000 1.090 284 S CA -0.581 57.511 58.200 -0.181 0.000 1.089 284 S CB 1.055 64.128 63.200 -0.211 0.000 0.997 284 S HN 0.335 nan 8.310 nan 0.000 0.470 285 L N 3.885 124.910 121.223 -0.329 0.000 2.296 285 L HA 0.515 4.803 4.340 -0.087 0.000 0.286 285 L C -1.249 175.336 176.870 -0.474 0.000 1.023 285 L CA -0.791 53.852 54.840 -0.328 0.000 0.812 285 L CB 0.715 42.576 42.059 -0.330 0.000 1.223 285 L HN 0.585 nan 8.230 nan 0.000 0.421 286 Y N 3.825 123.859 120.300 -0.443 0.000 2.326 286 Y HA 0.514 5.012 4.550 -0.087 0.000 0.337 286 Y C 0.074 175.675 175.900 -0.498 0.000 1.023 286 Y CA -0.378 57.428 58.100 -0.489 0.000 1.143 286 Y CB 1.246 39.469 38.460 -0.395 0.000 1.183 286 Y HN 0.359 nan 8.280 nan 0.000 0.485 287 L N 4.246 125.087 121.223 -0.637 0.000 2.334 287 L HA 0.482 4.770 4.340 -0.087 0.000 0.273 287 L C 0.102 176.748 176.870 -0.374 0.000 1.013 287 L CA -1.086 53.407 54.840 -0.579 0.000 0.816 287 L CB 1.717 43.245 42.059 -0.885 0.000 1.278 287 L HN 0.626 nan 8.230 nan 0.000 0.431 288 M N 1.482 121.016 119.600 -0.110 0.000 2.251 288 M HA 0.179 4.607 4.480 -0.087 0.000 0.343 288 M C 0.463 176.858 176.300 0.158 0.000 1.245 288 M CA 0.471 55.793 55.300 0.036 0.000 1.061 288 M CB 0.688 33.333 32.600 0.075 0.000 1.723 288 M HN 0.731 nan 8.290 nan 0.000 0.449 289 G N 3.238 112.180 108.800 0.238 0.000 2.606 289 G HA2 0.276 4.183 3.960 -0.087 0.000 0.262 289 G HA3 0.276 4.183 3.960 -0.087 0.000 0.262 289 G C -0.079 174.992 174.900 0.285 0.000 1.394 289 G CA -0.348 44.989 45.100 0.395 0.000 1.044 289 G HN 0.872 nan 8.290 nan 0.000 0.553 290 E N -1.621 118.741 120.200 0.271 0.000 2.400 290 E HA 0.128 4.426 4.350 -0.087 0.000 0.195 290 E C 0.824 177.498 176.600 0.123 0.000 1.012 290 E CA 0.085 56.587 56.400 0.170 0.000 0.875 290 E CB 0.699 30.477 29.700 0.131 0.000 0.859 290 E HN 0.303 nan 8.360 nan 0.000 0.498 291 V N -1.805 118.192 119.914 0.138 0.000 3.103 291 V HA 0.394 4.461 4.120 -0.087 0.000 0.318 291 V C 0.215 176.369 176.094 0.101 0.000 1.114 291 V CA -1.119 61.241 62.300 0.101 0.000 1.020 291 V CB 1.564 33.441 31.823 0.090 0.000 1.085 291 V HN -0.179 nan 8.190 nan 0.000 0.446 292 T N 3.081 117.681 114.554 0.076 0.000 2.849 292 T HA 0.073 4.370 4.350 -0.087 0.000 0.289 292 T C 0.809 175.553 174.700 0.075 0.000 1.010 292 T CA 1.724 63.864 62.100 0.067 0.000 1.161 292 T CB -1.071 67.827 68.868 0.050 0.000 0.989 292 T HN 1.074 nan 8.240 nan 0.000 0.523 293 N N 0.617 119.360 118.700 0.073 0.000 2.714 293 N HA -0.188 4.499 4.740 -0.087 0.000 0.250 293 N C -0.088 175.481 175.510 0.099 0.000 1.117 293 N CA 0.358 53.452 53.050 0.074 0.000 0.719 293 N CB -0.332 38.190 38.487 0.058 0.000 1.081 293 N HN 0.618 nan 8.380 nan 0.000 0.557 294 Q N 1.319 121.196 119.800 0.127 0.000 2.337 294 Q HA 0.544 4.831 4.340 -0.087 0.000 0.266 294 Q C -0.759 175.369 176.000 0.213 0.000 1.023 294 Q CA -0.253 55.654 55.803 0.175 0.000 0.829 294 Q CB 1.936 30.791 28.738 0.195 0.000 1.306 294 Q HN 0.268 nan 8.270 nan 0.000 0.449 295 S N 2.663 118.508 115.700 0.241 0.000 2.740 295 S HA 0.903 5.321 4.470 -0.087 0.000 0.300 295 S C -0.671 174.116 174.600 0.312 0.000 1.147 295 S CA -0.632 57.702 58.200 0.222 0.000 0.871 295 S CB 1.372 64.653 63.200 0.134 0.000 1.173 295 S HN 0.602 nan 8.310 nan 0.000 0.510 296 F N -1.518 118.465 119.950 0.055 0.000 2.685 296 F HA 0.871 5.345 4.527 -0.088 0.000 0.315 296 F C -0.887 174.720 175.800 -0.322 0.000 1.126 296 F CA -1.257 56.645 58.000 -0.164 0.000 0.950 296 F CB 1.276 39.963 39.000 -0.522 0.000 1.360 296 F HN 0.985 nan 8.300 nan 0.000 0.469 297 R N 1.908 122.157 120.500 -0.418 0.000 2.795 297 R HA 0.858 5.145 4.340 -0.087 0.000 0.275 297 R C -1.629 174.382 176.300 -0.482 0.000 0.981 297 R CA -0.978 54.634 56.100 -0.813 0.000 0.917 297 R CB 2.625 32.019 30.300 -1.510 0.000 1.202 297 R HN 0.994 nan 8.270 nan 0.000 0.469 298 I N -0.745 119.495 120.570 -0.551 0.000 2.474 298 I HA 0.504 4.621 4.170 -0.087 0.000 0.294 298 I C -1.001 174.967 176.117 -0.248 0.000 1.005 298 I CA -0.843 60.189 61.300 -0.447 0.000 1.113 298 I CB 2.492 39.986 38.000 -0.843 0.000 1.289 298 I HN 0.496 nan 8.210 nan 0.000 0.436 299 T N 6.804 121.362 114.554 0.008 0.000 2.779 299 T HA 0.543 4.841 4.350 -0.087 0.000 0.280 299 T C -0.060 174.759 174.700 0.200 0.000 0.987 299 T CA -0.369 61.763 62.100 0.053 0.000 0.966 299 T CB 1.250 70.138 68.868 0.033 0.000 0.933 299 T HN 0.326 nan 8.240 nan 0.000 0.442 300 I N 4.345 125.007 120.570 0.154 0.000 2.321 300 I HA 0.362 4.480 4.170 -0.087 0.000 0.291 300 I C 0.296 176.514 176.117 0.168 0.000 0.998 300 I CA -0.748 60.667 61.300 0.192 0.000 1.227 300 I CB 0.749 38.879 38.000 0.216 0.000 1.368 300 I HN 0.482 nan 8.210 nan 0.000 0.466 301 L N 7.967 129.226 121.223 0.061 0.000 2.421 301 L HA 0.321 4.609 4.340 -0.087 0.000 0.263 301 L C -0.915 175.825 176.870 -0.216 0.000 1.122 301 L CA -1.412 53.409 54.840 -0.031 0.000 0.804 301 L CB 0.821 42.805 42.059 -0.124 0.000 1.150 301 L HN 0.347 nan 8.230 nan 0.000 0.457 302 P HA -0.183 nan 4.420 nan 0.000 0.219 302 P C 0.801 177.674 177.300 -0.711 0.000 1.146 302 P CA 1.191 63.784 63.100 -0.846 0.000 0.808 302 P CB 0.264 31.871 31.700 -0.155 0.000 0.779 303 Q N -0.544 118.830 119.800 -0.711 0.000 2.500 303 Q HA -0.094 4.194 4.340 -0.087 0.000 0.213 303 Q C 2.250 178.050 176.000 -0.333 0.000 0.974 303 Q CA 1.158 56.505 55.803 -0.760 0.000 0.918 303 Q CB -0.442 27.761 28.738 -0.892 0.000 0.980 303 Q HN 0.470 nan 8.270 nan 0.000 0.505 304 Q N -1.470 118.158 119.800 -0.286 0.000 2.287 304 Q HA -0.013 4.275 4.340 -0.087 0.000 0.201 304 Q C 0.756 176.751 176.000 -0.007 0.000 0.946 304 Q CA 0.553 56.299 55.803 -0.095 0.000 0.868 304 Q CB 0.289 29.016 28.738 -0.018 0.000 0.967 304 Q HN 0.655 nan 8.270 nan 0.000 0.516 305 Y N -1.177 119.121 120.300 -0.004 0.000 2.462 305 Y HA 0.402 4.900 4.550 -0.088 0.000 0.293 305 Y C -0.024 175.869 175.900 -0.012 0.000 1.195 305 Y CA -0.115 57.962 58.100 -0.038 0.000 1.276 305 Y CB -0.056 38.361 38.460 -0.072 0.000 1.082 305 Y HN -0.142 nan 8.280 nan 0.000 0.514 306 L N 2.784 123.999 121.223 -0.015 0.000 2.408 306 L HA 0.403 4.691 4.340 -0.087 0.000 0.257 306 L C -0.105 176.914 176.870 0.248 0.000 1.053 306 L CA -0.601 54.304 54.840 0.109 0.000 0.922 306 L CB 0.932 42.951 42.059 -0.068 0.000 1.261 306 L HN 0.129 nan 8.230 nan 0.000 0.458 307 R N 4.913 125.552 120.500 0.233 0.000 2.370 307 R HA 0.232 4.519 4.340 -0.087 0.000 0.309 307 R C -2.226 174.251 176.300 0.294 0.000 1.059 307 R CA -1.157 55.077 56.100 0.223 0.000 0.981 307 R CB 0.790 31.170 30.300 0.135 0.000 0.972 307 R HN 0.174 nan 8.270 nan 0.000 0.437 308 P HA 0.019 nan 4.420 nan 0.000 0.276 308 P C -0.881 176.423 177.300 0.006 0.000 1.230 308 P CA -0.128 63.026 63.100 0.090 0.000 0.776 308 P CB 1.258 33.014 31.700 0.094 0.000 0.888 309 V N 0.078 119.951 119.914 -0.069 0.000 2.914 309 V HA 0.483 4.551 4.120 -0.087 0.000 0.314 309 V C -0.002 176.048 176.094 -0.073 0.000 1.084 309 V CA -1.218 61.058 62.300 -0.040 0.000 0.963 309 V CB 1.996 33.816 31.823 -0.005 0.000 1.025 309 V HN 0.292 nan 8.190 nan 0.000 0.432 310 E N 1.643 121.815 120.200 -0.048 0.000 2.414 310 E HA 0.051 4.349 4.350 -0.087 0.000 0.263 310 E C -0.461 176.108 176.600 -0.052 0.000 1.000 310 E CA 0.353 56.724 56.400 -0.048 0.000 0.914 310 E CB 0.673 30.353 29.700 -0.033 0.000 0.948 310 E HN 0.950 nan 8.360 nan 0.000 0.444 311 D N 1.541 121.907 120.400 -0.057 0.000 2.412 311 D HA -0.062 4.526 4.640 -0.087 0.000 0.257 311 D C 1.271 177.547 176.300 -0.039 0.000 1.217 311 D CA -0.045 53.922 54.000 -0.054 0.000 0.897 311 D CB 0.677 41.446 40.800 -0.051 0.000 1.132 311 D HN 0.221 nan 8.370 nan 0.000 0.493 312 V N 1.822 121.714 119.914 -0.036 0.000 3.186 312 V HA 0.102 4.170 4.120 -0.087 0.000 0.270 312 V C 0.881 176.960 176.094 -0.024 0.000 1.149 312 V CA 1.140 63.424 62.300 -0.026 0.000 1.160 312 V CB -1.413 30.397 31.823 -0.022 0.000 0.758 312 V HN 0.527 nan 8.190 nan 0.000 0.516 313 A N -0.168 122.635 122.820 -0.029 0.000 2.468 313 A HA 0.665 4.932 4.320 -0.087 0.000 0.270 313 A C 0.756 178.326 177.584 -0.023 0.000 1.217 313 A CA 0.270 52.292 52.037 -0.025 0.000 0.908 313 A CB 0.977 19.960 19.000 -0.028 0.000 1.423 313 A HN 0.169 nan 8.150 nan 0.000 0.459 314 T N 0.874 115.416 114.554 -0.019 0.000 3.332 314 T HA 0.385 4.682 4.350 -0.087 0.000 0.246 314 T C -0.041 174.649 174.700 -0.017 0.000 0.943 314 T CA 0.232 62.322 62.100 -0.016 0.000 0.922 314 T CB -1.222 67.638 68.868 -0.013 0.000 1.086 314 T HN 0.511 nan 8.240 nan 0.000 0.590 315 S N 0.947 116.635 115.700 -0.021 0.000 2.690 315 S HA 0.409 4.826 4.470 -0.087 0.000 0.291 315 S C 0.230 174.819 174.600 -0.019 0.000 1.138 315 S CA -0.839 57.349 58.200 -0.020 0.000 1.013 315 S CB 1.581 64.765 63.200 -0.026 0.000 1.053 315 S HN 0.479 nan 8.310 nan 0.000 0.539 316 Q N 0.670 120.463 119.800 -0.012 0.000 2.404 316 Q HA 0.275 4.562 4.340 -0.087 0.000 0.368 316 Q C -1.306 174.693 176.000 -0.002 0.000 0.939 316 Q CA -0.152 55.646 55.803 -0.007 0.000 1.099 316 Q CB 0.142 28.880 28.738 -0.000 0.000 1.284 316 Q HN 0.531 nan 8.270 nan 0.000 0.421 317 D N 0.376 120.769 120.400 -0.012 0.000 2.228 317 D HA 0.190 4.778 4.640 -0.087 0.000 0.247 317 D C -0.811 175.472 176.300 -0.028 0.000 0.995 317 D CA -0.525 53.475 54.000 0.001 0.000 0.903 317 D CB 1.216 42.013 40.800 -0.004 0.000 1.205 317 D HN -0.063 nan 8.370 nan 0.000 0.459 318 D N 0.922 121.325 120.400 0.005 0.000 2.336 318 D HA 0.190 4.778 4.640 -0.087 0.000 0.249 318 D C -0.493 175.665 176.300 -0.235 0.000 1.213 318 D CA -0.084 53.849 54.000 -0.112 0.000 0.870 318 D CB 0.282 41.106 40.800 0.041 0.000 1.076 318 D HN 0.206 nan 8.370 nan 0.000 0.483 319 c N 3.064 121.418 118.600 -0.411 0.000 2.435 319 c HA 0.634 5.151 4.570 -0.087 0.000 0.333 319 c C -0.396 173.389 174.090 -0.510 0.000 1.202 319 c CA -0.766 55.371 56.329 -0.321 0.000 1.830 319 c CB -0.110 42.300 42.510 -0.167 0.000 2.326 319 c HN 0.521 nan 8.230 nan 0.000 0.507 320 Y N -0.082 120.269 120.300 0.086 0.000 2.609 320 Y HA 0.590 5.088 4.550 -0.087 0.000 0.342 320 Y C 0.047 176.068 175.900 0.203 0.000 1.058 320 Y CA -1.007 57.187 58.100 0.156 0.000 1.055 320 Y CB 1.277 39.867 38.460 0.216 0.000 1.292 320 Y HN 0.440 nan 8.280 nan 0.000 0.476 321 K N 1.009 121.624 120.400 0.358 0.000 2.316 321 K HA 0.356 4.624 4.320 -0.087 0.000 0.251 321 K C -1.567 175.160 176.600 0.210 0.000 0.934 321 K CA -0.977 55.467 56.287 0.261 0.000 0.802 321 K CB 1.958 34.545 32.500 0.145 0.000 1.171 321 K HN 0.514 nan 8.250 nan 0.000 0.426 322 F N 2.328 122.133 119.950 -0.242 0.000 2.519 322 F HA 0.077 4.552 4.527 -0.087 0.000 0.375 322 F C 0.614 176.371 175.800 -0.070 0.000 1.084 322 F CA -0.495 57.308 58.000 -0.329 0.000 1.147 322 F CB 0.255 38.762 39.000 -0.823 0.000 1.088 322 F HN 0.627 nan 8.300 nan 0.000 0.555 323 A N 7.804 130.508 122.820 -0.192 0.000 2.579 323 A HA 0.364 4.632 4.320 -0.087 0.000 0.273 323 A C 0.202 177.609 177.584 -0.296 0.000 1.363 323 A CA -0.138 51.806 52.037 -0.156 0.000 0.953 323 A CB -1.121 17.876 19.000 -0.006 0.000 1.034 323 A HN 0.600 nan 8.150 nan 0.000 0.536 324 I N 1.340 121.516 120.570 -0.657 0.000 2.439 324 I HA 0.290 4.407 4.170 -0.087 0.000 0.285 324 I C -0.026 176.006 176.117 -0.143 0.000 1.021 324 I CA -0.313 60.701 61.300 -0.477 0.000 1.091 324 I CB 2.087 39.640 38.000 -0.746 0.000 1.242 324 I HN 0.307 nan 8.210 nan 0.000 0.439 325 S N 4.491 120.151 115.700 -0.066 0.000 2.677 325 S HA 0.532 4.949 4.470 -0.087 0.000 0.304 325 S C -0.702 173.617 174.600 -0.467 0.000 1.108 325 S CA -0.851 57.230 58.200 -0.199 0.000 0.944 325 S CB 2.064 65.172 63.200 -0.154 0.000 1.127 325 S HN 0.635 nan 8.310 nan 0.000 0.511 326 Q N 0.391 119.663 119.800 -0.879 0.000 2.299 326 Q HA 0.556 4.843 4.340 -0.087 0.000 0.246 326 Q C -0.601 175.218 176.000 -0.301 0.000 0.935 326 Q CA -0.298 55.060 55.803 -0.742 0.000 0.887 326 Q CB 1.004 29.254 28.738 -0.812 0.000 1.223 326 Q HN 0.775 nan 8.270 nan 0.000 0.439 327 S N 0.730 116.326 115.700 -0.175 0.000 2.569 327 S HA 0.453 4.870 4.470 -0.087 0.000 0.280 327 S C -0.372 174.173 174.600 -0.092 0.000 1.111 327 S CA -0.135 57.997 58.200 -0.114 0.000 0.887 327 S CB 1.655 64.800 63.200 -0.092 0.000 1.095 327 S HN 0.728 nan 8.310 nan 0.000 0.476 328 S N 0.588 116.232 115.700 -0.094 0.000 2.701 328 S HA 0.165 4.583 4.470 -0.087 0.000 0.242 328 S C 0.620 175.129 174.600 -0.151 0.000 1.025 328 S CA 0.396 58.536 58.200 -0.100 0.000 1.016 328 S CB -0.108 63.053 63.200 -0.066 0.000 0.977 328 S HN 0.912 nan 8.310 nan 0.000 0.546 329 T N -1.663 112.800 114.554 -0.153 0.000 3.252 329 T HA 0.634 4.932 4.350 -0.087 0.000 0.286 329 T C 0.847 175.420 174.700 -0.213 0.000 1.013 329 T CA 0.041 62.033 62.100 -0.181 0.000 0.914 329 T CB 0.116 68.899 68.868 -0.142 0.000 1.131 329 T HN 1.312 nan 8.240 nan 0.000 0.529 330 G N 1.021 109.697 108.800 -0.206 0.000 2.592 330 G HA2 -0.004 3.904 3.960 -0.087 0.000 0.684 330 G HA3 -0.004 3.904 3.960 -0.087 0.000 0.684 330 G C -0.484 174.359 174.900 -0.095 0.000 1.291 330 G CA -0.687 44.316 45.100 -0.160 0.000 0.891 330 G HN 0.436 nan 8.290 nan 0.000 0.544 331 T N -0.049 114.477 114.554 -0.047 0.000 2.919 331 T HA 0.492 4.790 4.350 -0.087 0.000 0.302 331 T C 0.305 174.977 174.700 -0.047 0.000 1.031 331 T CA 0.226 62.313 62.100 -0.021 0.000 1.127 331 T CB 1.293 70.170 68.868 0.015 0.000 0.952 331 T HN 1.157 nan 8.240 nan 0.000 0.540 332 V N 4.812 124.706 119.914 -0.033 0.000 2.482 332 V HA 0.323 4.391 4.120 -0.087 0.000 0.295 332 V C -0.137 175.962 176.094 0.009 0.000 1.026 332 V CA -0.686 61.599 62.300 -0.025 0.000 0.856 332 V CB 1.565 33.367 31.823 -0.034 0.000 1.001 332 V HN 0.889 nan 8.190 nan 0.000 0.424 333 M N 4.576 124.198 119.600 0.037 0.000 2.435 333 M HA 0.397 4.825 4.480 -0.087 0.000 0.344 333 M C 0.959 177.314 176.300 0.091 0.000 1.329 333 M CA 0.103 55.440 55.300 0.062 0.000 1.320 333 M CB 0.629 33.276 32.600 0.080 0.000 1.309 333 M HN 0.811 nan 8.290 nan 0.000 0.451 334 G N 0.889 109.735 108.800 0.076 0.000 2.494 334 G HA2 0.471 4.379 3.960 -0.087 0.000 0.270 334 G HA3 0.471 4.379 3.960 -0.087 0.000 0.270 334 G C 0.908 175.875 174.900 0.111 0.000 1.423 334 G CA 0.031 45.184 45.100 0.087 0.000 1.055 334 G HN 0.704 nan 8.290 nan 0.000 0.536 335 A N -1.105 121.785 122.820 0.117 0.000 1.940 335 A HA -0.067 4.200 4.320 -0.087 0.000 0.219 335 A C 2.615 180.281 177.584 0.137 0.000 1.176 335 A CA 3.091 55.213 52.037 0.142 0.000 0.631 335 A CB -1.059 18.073 19.000 0.219 0.000 0.814 335 A HN 1.316 nan 8.150 nan 0.000 0.446 336 V N -1.951 118.035 119.914 0.119 0.000 2.469 336 V HA -0.232 3.835 4.120 -0.087 0.000 0.251 336 V C 2.111 178.287 176.094 0.136 0.000 1.064 336 V CA 1.895 64.262 62.300 0.112 0.000 1.066 336 V CB -0.893 30.986 31.823 0.094 0.000 0.667 336 V HN 0.447 nan 8.190 nan 0.000 0.461 337 I N -0.354 120.310 120.570 0.156 0.000 2.339 337 I HA -0.033 4.084 4.170 -0.087 0.000 0.245 337 I C 2.676 179.000 176.117 0.345 0.000 1.096 337 I CA 1.738 63.172 61.300 0.224 0.000 1.408 337 I CB -0.771 37.325 38.000 0.160 0.000 1.092 337 I HN 0.323 nan 8.210 nan 0.000 0.423 338 M N 0.300 120.057 119.600 0.262 0.000 2.213 338 M HA -0.136 4.292 4.480 -0.087 0.000 0.263 338 M C 0.523 176.944 176.300 0.201 0.000 1.062 338 M CA 1.060 56.521 55.300 0.269 0.000 1.105 338 M CB -0.426 32.263 32.600 0.147 0.000 1.385 338 M HN 0.139 nan 8.290 nan 0.000 0.417 339 E N 0.209 120.476 120.200 0.111 0.000 2.413 339 E HA 0.139 4.437 4.350 -0.087 0.000 0.263 339 E C 1.019 177.576 176.600 -0.071 0.000 1.015 339 E CA 0.437 56.857 56.400 0.033 0.000 0.916 339 E CB 0.267 30.000 29.700 0.056 0.000 0.947 339 E HN 0.490 nan 8.360 nan 0.000 0.440 340 G N 2.255 110.995 108.800 -0.101 0.000 2.179 340 G HA2 -0.304 3.604 3.960 -0.087 0.000 0.260 340 G HA3 -0.304 3.604 3.960 -0.087 0.000 0.260 340 G C -0.112 174.510 174.900 -0.463 0.000 0.977 340 G CA -0.053 44.887 45.100 -0.266 0.000 0.641 340 G HN 0.440 nan 8.290 nan 0.000 0.533 341 F N -1.026 118.989 119.950 0.107 0.000 2.563 341 F HA 0.650 5.125 4.527 -0.088 0.000 0.316 341 F C -0.107 175.769 175.800 0.126 0.000 1.076 341 F CA -1.576 56.500 58.000 0.127 0.000 0.921 341 F CB 1.587 40.696 39.000 0.182 0.000 1.209 341 F HN 0.020 nan 8.300 nan 0.000 0.462 342 Y N 2.839 123.228 120.300 0.149 0.000 2.341 342 Y HA 0.638 5.135 4.550 -0.088 0.000 0.340 342 Y C -1.051 174.742 175.900 -0.179 0.000 0.997 342 Y CA -1.328 56.759 58.100 -0.023 0.000 1.149 342 Y CB 0.945 39.371 38.460 -0.057 0.000 1.171 342 Y HN 0.265 nan 8.280 nan 0.000 0.494 343 V N 7.354 126.942 119.914 -0.543 0.000 2.409 343 V HA 0.373 4.440 4.120 -0.087 0.000 0.291 343 V C -0.691 174.826 176.094 -0.962 0.000 1.020 343 V CA -1.027 60.771 62.300 -0.837 0.000 0.848 343 V CB 1.354 32.750 31.823 -0.711 0.000 0.990 343 V HN 0.557 nan 8.190 nan 0.000 0.430 344 V N 5.555 124.845 119.914 -1.041 0.000 2.350 344 V HA 0.413 4.481 4.120 -0.087 0.000 0.276 344 V C -0.414 175.162 176.094 -0.863 0.000 1.028 344 V CA -0.272 61.548 62.300 -0.799 0.000 0.860 344 V CB 1.007 32.491 31.823 -0.566 0.000 0.990 344 V HN 0.710 nan 8.190 nan 0.000 0.453 345 F N 2.934 122.375 119.950 -0.848 0.000 2.384 345 F HA 0.289 4.765 4.527 -0.086 0.000 0.359 345 F C 0.773 176.217 175.800 -0.593 0.000 1.143 345 F CA -0.443 56.997 58.000 -0.933 0.000 1.216 345 F CB 0.526 38.408 39.000 -1.865 0.000 1.512 345 F HN 0.430 nan 8.300 nan 0.000 0.573 346 D N 3.011 123.290 120.400 -0.202 0.000 2.558 346 D HA 0.113 4.700 4.640 -0.087 0.000 0.221 346 D C 1.415 177.739 176.300 0.040 0.000 1.143 346 D CA 0.040 54.001 54.000 -0.065 0.000 1.010 346 D CB 0.235 41.007 40.800 -0.047 0.000 1.068 346 D HN 0.434 nan 8.370 nan 0.000 0.511 347 R N 1.440 122.002 120.500 0.102 0.000 2.127 347 R HA -0.120 4.168 4.340 -0.087 0.000 0.238 347 R C 2.067 178.482 176.300 0.191 0.000 1.134 347 R CA 1.430 57.679 56.100 0.247 0.000 0.975 347 R CB -0.040 30.441 30.300 0.303 0.000 0.865 347 R HN 0.342 nan 8.270 nan 0.000 0.447 348 A N 1.135 124.034 122.820 0.132 0.000 1.933 348 A HA -0.134 4.134 4.320 -0.087 0.000 0.218 348 A C 1.706 179.321 177.584 0.053 0.000 1.175 348 A CA 1.215 53.310 52.037 0.096 0.000 0.628 348 A CB -0.139 18.905 19.000 0.075 0.000 0.814 348 A HN 0.219 nan 8.150 nan 0.000 0.444 349 R N -1.110 119.403 120.500 0.021 0.000 2.507 349 R HA 0.192 4.479 4.340 -0.087 0.000 0.298 349 R C -0.549 175.756 176.300 0.009 0.000 0.999 349 R CA -0.130 55.960 56.100 -0.017 0.000 1.082 349 R CB 0.160 30.401 30.300 -0.098 0.000 1.246 349 R HN 0.406 nan 8.270 nan 0.000 0.553 350 K N 1.723 122.163 120.400 0.067 0.000 3.278 350 K HA -0.248 4.019 4.320 -0.087 0.000 0.270 350 K C -0.669 175.992 176.600 0.102 0.000 0.955 350 K CA 0.990 57.339 56.287 0.104 0.000 0.723 350 K CB -1.215 31.326 32.500 0.068 0.000 1.382 350 K HN 0.482 nan 8.250 nan 0.000 0.461 351 R N -0.824 119.733 120.500 0.095 0.000 2.710 351 R HA 0.686 4.974 4.340 -0.087 0.000 0.270 351 R C -0.989 175.362 176.300 0.085 0.000 1.021 351 R CA -1.162 55.005 56.100 0.113 0.000 0.889 351 R CB 1.332 31.674 30.300 0.070 0.000 1.243 351 R HN 0.058 nan 8.270 nan 0.000 0.464 352 I N 1.029 121.646 120.570 0.078 0.000 2.436 352 I HA 0.476 4.594 4.170 -0.087 0.000 0.289 352 I C 0.025 176.008 176.117 -0.224 0.000 1.010 352 I CA -0.903 60.254 61.300 -0.238 0.000 1.098 352 I CB 2.308 40.094 38.000 -0.356 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.225 113.670 108.800 -0.592 0.000 2.400 353 G HA2 0.729 4.636 3.960 -0.087 0.000 0.333 353 G HA3 0.729 4.636 3.960 -0.087 0.000 0.333 353 G C -1.337 173.005 174.900 -0.931 0.000 1.143 353 G CA -0.246 44.267 45.100 -0.978 0.000 0.914 353 G HN 0.332 nan 8.290 nan 0.000 0.480 354 F N 0.437 120.043 119.950 -0.573 0.000 2.540 354 F HA 0.741 5.216 4.527 -0.087 0.000 0.317 354 F C 0.395 176.028 175.800 -0.277 0.000 1.104 354 F CA -0.552 57.227 58.000 -0.369 0.000 0.913 354 F CB 2.779 41.614 39.000 -0.275 0.000 1.170 354 F HN 0.719 nan 8.300 nan 0.000 0.450 355 A N 1.531 124.385 122.820 0.057 0.000 2.572 355 A HA 0.733 5.001 4.320 -0.087 0.000 0.295 355 A C -1.431 176.363 177.584 0.350 0.000 1.072 355 A CA -0.837 51.276 52.037 0.127 0.000 0.691 355 A CB 1.120 20.040 19.000 -0.134 0.000 1.291 355 A HN 0.459 nan 8.150 nan 0.000 0.404 356 V N 1.776 121.885 119.914 0.326 0.000 2.599 356 V HA 0.247 4.314 4.120 -0.087 0.000 0.300 356 V C 1.241 177.431 176.094 0.159 0.000 1.034 356 V CA 0.540 62.977 62.300 0.227 0.000 1.115 356 V CB 1.086 32.947 31.823 0.065 0.000 0.934 356 V HN 0.957 nan 8.190 nan 0.000 0.485 357 S N 3.998 119.750 115.700 0.087 0.000 2.592 357 S HA 0.421 4.838 4.470 -0.087 0.000 0.271 357 S C 1.310 175.940 174.600 0.049 0.000 1.326 357 S CA -0.068 58.188 58.200 0.093 0.000 1.024 357 S CB 1.407 64.652 63.200 0.075 0.000 0.921 357 S HN 0.970 nan 8.310 nan 0.000 0.527 358 A N 2.308 125.152 122.820 0.040 0.000 2.067 358 A HA 0.016 4.284 4.320 -0.087 0.000 0.219 358 A C 1.563 179.234 177.584 0.144 0.000 1.158 358 A CA 1.066 53.132 52.037 0.049 0.000 0.661 358 A CB -1.074 17.914 19.000 -0.020 0.000 0.801 358 A HN 1.223 nan 8.150 nan 0.000 0.452 359 c N 1.144 119.807 118.600 0.105 0.000 2.478 359 c HA 0.607 5.124 4.570 -0.087 0.000 0.471 359 c C 0.262 174.398 174.090 0.077 0.000 1.146 359 c CA -1.118 55.254 56.329 0.071 0.000 1.532 359 c CB -2.127 40.401 42.510 0.031 0.000 1.622 359 c HN 0.550 nan 8.230 nan 0.000 0.568 360 H N -0.791 118.254 119.070 -0.042 0.000 2.483 360 H HA 0.582 5.085 4.556 -0.087 0.000 0.338 360 H C -0.793 174.552 175.328 0.030 0.000 1.152 360 H CA -1.469 54.543 56.048 -0.061 0.000 1.264 360 H CB 1.269 30.966 29.762 -0.110 0.000 1.510 360 H HN 0.252 nan 8.280 nan 0.000 0.530 361 V N 5.466 125.343 119.914 -0.062 0.000 2.184 361 V HA 0.047 4.115 4.120 -0.087 0.000 0.262 361 V C 0.486 176.519 176.094 -0.101 0.000 1.209 361 V CA -0.596 61.631 62.300 -0.122 0.000 1.070 361 V CB -1.302 30.434 31.823 -0.144 0.000 1.244 361 V HN 0.839 nan 8.190 nan 0.000 0.477 362 H N 1.657 120.588 119.070 -0.232 0.000 2.488 362 H HA 0.556 5.059 4.556 -0.087 0.000 0.347 362 H C -0.181 175.064 175.328 -0.139 0.000 1.174 362 H CA -0.806 55.173 56.048 -0.114 0.000 1.307 362 H CB 1.785 31.565 29.762 0.029 0.000 1.517 362 H HN 0.474 nan 8.280 nan 0.000 0.554 363 D N 0.656 120.969 120.400 -0.144 0.000 2.910 363 D HA 0.074 4.661 4.640 -0.087 0.000 0.241 363 D C 0.688 176.915 176.300 -0.121 0.000 1.346 363 D CA 0.053 53.952 54.000 -0.168 0.000 1.227 363 D CB 0.445 41.205 40.800 -0.067 0.000 0.926 363 D HN 0.678 nan 8.370 nan 0.000 0.212 364 E N -2.101 118.061 120.200 -0.064 0.000 2.608 364 E HA 0.209 4.507 4.350 -0.087 0.000 0.204 364 E C 1.465 177.833 176.600 -0.386 0.000 0.884 364 E CA -0.130 56.104 56.400 -0.277 0.000 1.533 364 E CB 0.648 30.042 29.700 -0.509 0.000 1.559 364 E HN 0.138 nan 8.360 nan 0.000 0.864 365 F N 1.161 121.129 119.950 0.030 0.000 2.390 365 F HA 0.312 4.786 4.527 -0.087 0.000 0.281 365 F C 1.329 177.152 175.800 0.038 0.000 1.016 365 F CA 0.100 58.121 58.000 0.035 0.000 1.286 365 F CB 0.075 39.096 39.000 0.035 0.000 1.134 365 F HN -0.338 nan 8.300 nan 0.000 0.597 366 R N -0.489 120.162 120.500 0.252 0.000 2.700 366 R HA 0.656 4.944 4.340 -0.087 0.000 0.253 366 R C -0.674 175.690 176.300 0.106 0.000 1.091 366 R CA -0.450 55.737 56.100 0.145 0.000 1.104 366 R CB 1.565 31.937 30.300 0.119 0.000 1.202 366 R HN -0.012 nan 8.270 nan 0.000 0.532 367 T N -0.772 113.830 114.554 0.081 0.000 2.957 367 T HA 0.466 4.764 4.350 -0.087 0.000 0.336 367 T C -1.441 173.285 174.700 0.045 0.000 1.462 367 T CA -0.521 61.624 62.100 0.075 0.000 1.073 367 T CB 1.323 70.240 68.868 0.080 0.000 1.319 367 T HN 0.683 nan 8.240 nan 0.000 0.485 368 A N 2.073 124.901 122.820 0.013 0.000 2.498 368 A HA 0.751 5.019 4.320 -0.087 0.000 0.239 368 A C 0.554 178.179 177.584 0.068 0.000 1.068 368 A CA 0.391 52.430 52.037 0.002 0.000 0.766 368 A CB -0.365 18.506 19.000 -0.215 0.000 1.003 368 A HN 1.589 nan 8.150 nan 0.000 0.497 369 A N 1.002 123.946 122.820 0.207 0.000 2.609 369 A HA 0.687 4.955 4.320 -0.087 0.000 0.291 369 A C -1.244 176.481 177.584 0.236 0.000 1.096 369 A CA -0.431 51.726 52.037 0.199 0.000 0.684 369 A CB 1.350 20.404 19.000 0.090 0.000 1.282 369 A HN 1.414 nan 8.150 nan 0.000 0.412 370 V N 1.410 121.414 119.914 0.150 0.000 2.447 370 V HA 0.504 4.572 4.120 -0.087 0.000 0.292 370 V C -0.582 175.462 176.094 -0.083 0.000 1.021 370 V CA -0.270 62.042 62.300 0.021 0.000 0.850 370 V CB 1.066 32.955 31.823 0.110 0.000 1.005 370 V HN 0.918 nan 8.190 nan 0.000 0.426 371 E N 2.334 122.411 120.200 -0.205 0.000 2.288 371 E HA 0.874 5.171 4.350 -0.087 0.000 0.268 371 E C 0.021 176.323 176.600 -0.497 0.000 0.885 371 E CA -0.640 55.617 56.400 -0.239 0.000 0.767 371 E CB 2.878 32.588 29.700 0.017 0.000 1.220 371 E HN 0.866 nan 8.360 nan 0.000 0.427 372 G N 1.461 109.808 108.800 -0.753 0.000 2.495 372 G HA2 0.430 4.338 3.960 -0.087 0.000 0.294 372 G HA3 0.430 4.338 3.960 -0.087 0.000 0.294 372 G C -2.889 171.723 174.900 -0.481 0.000 1.397 372 G CA -0.787 43.724 45.100 -0.981 0.000 0.790 372 G HN 0.388 nan 8.290 nan 0.000 0.486 373 P HA 0.751 nan 4.420 nan 0.000 0.281 373 P C -1.490 175.542 177.300 -0.447 0.000 1.264 373 P CA -0.425 62.561 63.100 -0.190 0.000 0.824 373 P CB 1.519 33.310 31.700 0.152 0.000 1.092 374 F N -1.195 118.778 119.950 0.038 0.000 2.603 374 F HA 0.390 4.864 4.527 -0.087 0.000 0.317 374 F C 0.018 175.856 175.800 0.063 0.000 1.066 374 F CA -0.992 57.045 58.000 0.061 0.000 0.941 374 F CB 2.057 41.131 39.000 0.123 0.000 1.291 374 F HN -0.063 nan 8.300 nan 0.000 0.472 375 V N 1.148 121.201 119.914 0.232 0.000 2.472 375 V HA 0.635 4.702 4.120 -0.087 0.000 0.290 375 V C -0.589 175.563 176.094 0.097 0.000 1.037 375 V CA -0.256 62.124 62.300 0.134 0.000 0.908 375 V CB 1.791 33.666 31.823 0.087 0.000 0.985 375 V HN 0.808 nan 8.190 nan 0.000 0.454 376 T N 5.830 120.426 114.554 0.071 0.000 3.071 376 T HA 0.528 4.826 4.350 -0.087 0.000 0.311 376 T C -0.630 174.088 174.700 0.030 0.000 1.042 376 T CA -0.454 61.662 62.100 0.026 0.000 1.028 376 T CB 1.147 70.023 68.868 0.014 0.000 1.068 376 T HN 0.326 nan 8.240 nan 0.000 0.451 377 L N 2.196 123.429 121.223 0.016 0.000 2.399 377 L HA 0.451 4.739 4.340 -0.087 0.000 0.265 377 L C 0.222 177.102 176.870 0.016 0.000 1.089 377 L CA -0.718 54.133 54.840 0.018 0.000 0.802 377 L CB 0.406 42.471 42.059 0.011 0.000 1.180 377 L HN 0.701 nan 8.230 nan 0.000 0.454 378 D N 1.321 121.733 120.400 0.020 0.000 2.751 378 D HA -0.227 4.360 4.640 -0.087 0.000 0.233 378 D C 1.111 177.426 176.300 0.025 0.000 1.149 378 D CA 0.808 54.819 54.000 0.019 0.000 0.682 378 D CB -0.594 40.212 40.800 0.010 0.000 1.068 378 D HN 0.599 nan 8.370 nan 0.000 0.429 379 M N -0.585 119.035 119.600 0.034 0.000 2.213 379 M HA -0.188 4.239 4.480 -0.087 0.000 0.263 379 M C 2.049 178.378 176.300 0.048 0.000 1.062 379 M CA 1.442 56.767 55.300 0.042 0.000 1.105 379 M CB -0.090 32.541 32.600 0.052 0.000 1.385 379 M HN -0.080 nan 8.290 nan 0.000 0.417 380 E N 0.796 121.022 120.200 0.043 0.000 2.204 380 E HA -0.168 4.130 4.350 -0.087 0.000 0.195 380 E C 1.143 177.767 176.600 0.040 0.000 0.990 380 E CA 1.063 57.489 56.400 0.043 0.000 0.821 380 E CB -0.135 29.585 29.700 0.034 0.000 0.750 380 E HN 0.381 nan 8.360 nan 0.000 0.477 381 D N -1.310 119.109 120.400 0.032 0.000 2.363 381 D HA -0.063 4.524 4.640 -0.087 0.000 0.220 381 D C 1.091 177.415 176.300 0.040 0.000 0.994 381 D CA 0.329 54.345 54.000 0.027 0.000 0.890 381 D CB -0.194 40.614 40.800 0.013 0.000 0.906 381 D HN 0.276 nan 8.370 nan 0.000 0.530 382 c N 0.676 119.309 118.600 0.055 0.000 2.481 382 c HA 0.196 4.713 4.570 -0.087 0.000 0.275 382 c C 1.649 175.806 174.090 0.113 0.000 1.419 382 c CA -0.290 56.084 56.329 0.075 0.000 1.773 382 c CB -0.924 41.638 42.510 0.087 0.000 1.862 382 c HN 0.228 nan 8.230 nan 0.000 0.530 383 G N -0.751 108.115 108.800 0.110 0.000 2.403 383 G HA2 0.370 4.278 3.960 -0.087 0.000 0.259 383 G HA3 0.370 4.278 3.960 -0.087 0.000 0.259 383 G C -0.819 174.185 174.900 0.174 0.000 1.244 383 G CA 0.034 45.222 45.100 0.146 0.000 0.849 383 G HN 0.400 nan 8.290 nan 0.000 0.532 384 Y N 2.786 123.149 120.300 0.105 0.000 2.309 384 Y HA 0.332 4.829 4.550 -0.087 0.000 0.327 384 Y C 0.397 176.355 175.900 0.096 0.000 1.172 384 Y CA -0.471 57.700 58.100 0.118 0.000 1.280 384 Y CB 0.750 39.322 38.460 0.187 0.000 1.234 384 Y HN 0.497 nan 8.280 nan 0.000 0.512 385 N N 0.000 118.261 118.700 -0.732 0.000 1.763 385 N HA 0.000 4.688 4.740 -0.087 0.000 0.220 385 N CA 0.000 52.727 53.050 -0.538 0.000 0.885 385 N CB 0.000 38.321 38.487 -0.276 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667